*HEADER    TRANSFERASE                             28-MAR-03   1OW5              
*TITLE     NMR STRUCTURE OF THE SACCHAROMYCES CEREVISIAE SAM (STERILE            
*TITLE    2 ALPHA MOTIF) DOMAIN                                                  
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE STE11;                     
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: SAM DOMAIN (RESIDUES 36-113);                              
*COMPND   5 SYNONYM: STE11 MAPKKK SAM DOMAIN;                                    
*COMPND   6 EC: 2.7.1.-;                                                         
*COMPND   7 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;                       
*SOURCE   3 ORGANISM_COMMON: YEAST;                                              
*SOURCE   4 GENE: STE11P;                                                        
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
*SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET15B                                    
*KEYWDS    MAP KINASE, MAPKKK, SAM DOMAIN, POINTED DOMAIN, SCM DOMAIN,           
*KEYWDS   2 STE50 REGULATOR                                                      
*EXPDTA    NMR                                                                   
*AUTHOR    L.W.DONALDSON                                                         
*REVDAT   1   06-APR-04 1OW5    0                                                

ste11-rcsb-restraints.xplorTEXTa????|?? vmBIN??q
! the ste11 SAM domain structure file
! has been adjusted to match the wildtype
! sequence but these restraints have not 
! please add 7 to the residue number to 
! match the PDB file
!
! Logan Donaldson
! Dept Biology
! York University
! logand@yorku.ca


! spectrum:  mothern-run21.xpk
! using intensity strong threshold of  5.00
! using intensity medium threshold of  3.50
!
! using    strong restraint of  2.90
! using    medium restraint of  3.50
! using      weak restraint of  5.50

assign ( resid  14 and name HN   )
       ( resid  15 and name HN   )
       5.50 3.70 0.00 peak 0 volume   2.712 ppm1   8.336 ppm2   8.129

assign ( resid  54 and name HN   )
       ( resid  55 and name HN   )
       3.50 1.70 0.00 peak 1 volume   4.184 ppm1   8.331 ppm2   7.801

assign ( resid  54 and name HN   )
       ( resid  53 and name HN   )
       5.50 3.70 0.00 peak 2 volume   2.603 ppm1   8.331 ppm2   7.552

assign ( resid  13 and name HN   )
       ( resid  12 and name HA   )
       5.50 3.70 0.00 peak 3 volume   2.019 ppm1   8.434 ppm2   4.334

assign ( resid  13 and name HN   )
       ( resid  13 and name HB1  )
       6.00 4.20 0.00 peak 4 volume   0.908 ppm1   8.434 ppm2   2.752

assign ( resid  54 and name HN   )
       ( resid  51 and name HA   )
       5.50 3.70 0.00 peak 5 volume   1.645 ppm1   8.328 ppm2   4.418

assign ( resid  54 and name HN   )
       ( resid  53 and name HA   )
       5.50 3.70 0.00 peak 6 volume   3.285 ppm1   8.360 ppm2   3.960

assign ( resid  54 and name HN   )
       ( resid  54 and name HA   )
       6.00 4.20 0.00 peak 7 volume   3.005 ppm1   8.330 ppm2   3.508

assign ( resid  14 and name HN   )
       ( resid  14 and name HB1  )
       6.00 4.20 0.00 peak 8 volume   2.956 ppm1   8.342 ppm2   2.733

assign ( resid  54 and name HN   )
       ( resid  53 and name HD1# )
       5.80 4.00 0.00 peak 9 volume   1.111 ppm1   8.329 ppm2   1.164

assign ( resid  54 and name HN   )
       ( resid  54 and name HD1# )
       3.70 1.90 0.00 peak 10 volume   7.040 ppm1   8.330 ppm2   0.883

assign ( resid  10 and name HN   )
       ( resid  10 and name HA   )
       6.00 4.20 0.00 peak 11 volume   1.950 ppm1   8.533 ppm2   4.263

assign ( resid  10 and name HN   )
       ( resid   9 and name HB2  )
       5.50 3.70 0.00 peak 12 volume   1.140 ppm1   8.533 ppm2   2.681

assign ( resid  10 and name HN   )
       ( resid  10 and name HG1  )
       6.00 4.20 0.00 peak 13 volume   1.708 ppm1   8.532 ppm2   2.288

assign ( resid  10 and name HN   )
       ( resid  10 and name HB2  )
       6.00 4.20 0.00 peak 14 volume   3.153 ppm1   8.534 ppm2   1.985

assign ( resid  12 and name HN   )
       ( resid  12 and name HA   )
       3.40 1.60 0.00 peak 15 volume   5.234 ppm1   8.162 ppm2   4.387

assign ( resid  12 and name HN   )
       ( resid  11 and name HD1  )
       5.50 3.70 0.00 peak 16 volume   0.795 ppm1   8.161 ppm2   1.851

assign ( resid  12 and name HN   )
       ( resid  12 and name HG2# )
       6.30 4.50 0.00 peak 17 volume   1.218 ppm1   8.163 ppm2   1.194

assign ( resid  15 and name HN   )
       ( resid  15 and name HA   )
       3.40 1.60 0.00 peak 18 volume  13.552 ppm1   8.134 ppm2   4.653

assign ( resid  15 and name HN   )
       ( resid  14 and name HB1  )
       5.50 3.70 0.00 peak 19 volume   2.055 ppm1   8.133 ppm2   2.728

assign ( resid  15 and name HN   )
       ( resid  14 and name HB2  )
       5.50 3.70 0.00 peak 20 volume   1.284 ppm1   8.132 ppm2   2.590

assign ( resid  15 and name HN   )
       ( resid  15 and name HB*  )
       3.40 1.60 0.00 peak 21 volume   9.235 ppm1   8.133 ppm2   1.631

assign ( resid  15 and name HN   )
       ( resid  15 and name HG   )
       6.00 4.20 0.00 peak 22 volume   3.169 ppm1   8.132 ppm2   1.340

assign ( resid  15 and name HN   )
       ( resid  15 and name HD1# )
       3.70 1.90 0.00 peak 23 volume   5.802 ppm1   8.134 ppm2   0.873

assign ( resid  17 and name HN   )
       ( resid  18 and name HN   )
       5.50 3.70 0.00 peak 24 volume   1.635 ppm1   9.157 ppm2   8.271

assign ( resid  17 and name HN   )
       ( resid  17 and name HD%  )
       6.00 4.20 0.00 peak 25 volume   1.034 ppm1   9.157 ppm2   6.971

assign ( resid  17 and name HN   )
       ( resid  16 and name HA   )
       2.90 1.10 0.00 peak 26 volume   6.864 ppm1   9.154 ppm2   4.560

assign ( resid  17 and name HN   )
       ( resid  17 and name HA   )
       6.00 4.20 0.00 peak 27 volume   2.344 ppm1   9.153 ppm2   4.062

assign ( resid  17 and name HN   )
       ( resid  17 and name HB*  )
       6.00 4.20 0.00 peak 28 volume   3.333 ppm1   9.154 ppm2   3.426

assign ( resid  17 and name HN   )
       ( resid  17 and name HB*  )
       6.00 4.20 0.00 peak 29 volume   2.974 ppm1   9.154 ppm2   3.336

assign ( resid  17 and name HN   )
       ( resid  16 and name HB2  )
       5.50 3.70 0.00 peak 30 volume   1.289 ppm1   9.151 ppm2   2.434

assign ( resid  17 and name HN   )
       ( resid  16 and name HB1  )
       5.50 3.70 0.00 peak 31 volume   1.054 ppm1   9.156 ppm2   1.950

assign ( resid  18 and name HN   )
       ( resid  17 and name HN   )
       5.50 3.70 0.00 peak 32 volume   1.583 ppm1   8.272 ppm2   9.151

assign ( resid  18 and name HN   )
       ( resid  19 and name HN   )
       5.50 3.70 0.00 peak 33 volume   2.258 ppm1   8.274 ppm2   7.215

assign ( resid  18 and name HN   )
       ( resid  17 and name HD%  )
       5.50 3.70 0.00 peak 34 volume   2.251 ppm1   8.272 ppm2   6.977

assign ( resid  18 and name HN   )
       ( resid  16 and name HA   )
       5.50 3.70 0.00 peak 35 volume   2.898 ppm1   8.273 ppm2   4.566

assign ( resid  18 and name HN   )
       ( resid  17 and name HA   )
       5.50 3.70 0.00 peak 36 volume   0.971 ppm1   8.273 ppm2   4.064

assign ( resid  18 and name HN   )
       ( resid  18 and name HA   )
       4.00 2.20 0.00 peak 37 volume   3.639 ppm1   8.271 ppm2   3.563

assign ( resid  18 and name HN   )
       ( resid  17 and name HB*  )
       5.50 3.70 0.00 peak 38 volume   2.253 ppm1   8.271 ppm2   3.336

assign ( resid  18 and name HN   )
       ( resid  18 and name HB   )
       3.40 1.60 0.00 peak 39 volume   6.334 ppm1   8.272 ppm2   2.291

assign ( resid  18 and name HN   )
       ( resid  18 and name HB   )
       3.40 1.60 0.00 peak 40 volume   6.334 ppm1   8.272 ppm2   2.291

assign ( resid  18 and name HN   )
       ( resid  18 and name HG1# )
       3.70 1.90 0.00 peak 41 volume   8.390 ppm1   8.273 ppm2   1.017

assign ( resid  18 and name HN   )
       ( resid  18 and name HG2# )
       6.30 4.50 0.00 peak 42 volume   3.462 ppm1   8.272 ppm2   0.866

assign ( resid  19 and name HN   )
       ( resid  18 and name HN   )
       5.50 3.70 0.00 peak 43 volume   2.157 ppm1   7.224 ppm2   8.270

assign ( resid  19 and name HN   )
       ( resid  21 and name HN   )
       5.50 3.70 0.00 peak 44 volume   0.838 ppm1   7.223 ppm2   8.089

assign ( resid  19 and name HN   )
       ( resid  16 and name HA   )
       5.50 3.70 0.00 peak 45 volume   0.849 ppm1   7.219 ppm2   4.569

assign ( resid  19 and name HN   )
       ( resid  19 and name HA   )
       4.00 2.20 0.00 peak 46 volume   3.585 ppm1   7.223 ppm2   3.912

assign ( resid  19 and name HN   )
       ( resid  18 and name HA   )
       5.50 3.70 0.00 peak 47 volume   0.868 ppm1   7.226 ppm2   3.570

assign ( resid  19 and name HN   )
       ( resid  18 and name HG1# )
       3.80 2.00 0.00 peak 48 volume   4.819 ppm1   7.223 ppm2   1.011

assign ( resid  20 and name HN   )
       ( resid  21 and name HN   )
       3.50 1.70 0.00 peak 49 volume   3.735 ppm1   7.093 ppm2   8.091

assign ( resid  20 and name HN   )
       ( resid  20 and name HA   )
       4.00 2.20 0.00 peak 50 volume   3.914 ppm1   7.092 ppm2   3.928

assign ( resid  20 and name HN   )
       ( resid  20 and name HB*  )
       3.40 1.60 0.00 peak 51 volume   8.341 ppm1   7.092 ppm2   1.549

assign ( resid  20 and name HN   )
       ( resid  20 and name HD2# )
       4.30 2.50 0.00 peak 52 volume   4.023 ppm1   7.092 ppm2   0.883

assign ( resid  21 and name HN   )
       ( resid  20 and name HN   )
       5.50 3.70 0.00 peak 53 volume   3.208 ppm1   8.092 ppm2   7.088

assign ( resid  21 and name HN   )
       ( resid  17 and name HD%  )
       5.50 3.70 0.00 peak 54 volume   1.828 ppm1   8.094 ppm2   6.939

assign ( resid  21 and name HN   )
       ( resid  18 and name HA   )
       5.50 3.70 0.00 peak 55 volume   2.366 ppm1   8.099 ppm2   3.569

assign ( resid  21 and name HN   )
       ( resid  21 and name HB*  )
       4.00 2.20 0.00 peak 56 volume   3.649 ppm1   8.093 ppm2   2.669

assign ( resid  21 and name HN   )
       ( resid  21 and name HB*  )
       4.00 2.20 0.00 peak 57 volume   4.871 ppm1   8.094 ppm2   2.245

assign ( resid  21 and name HN   )
       ( resid  20 and name HD1# )
       5.80 4.00 0.00 peak 58 volume   2.734 ppm1   8.107 ppm2   0.880

assign ( resid  22 and name HN   )
       ( resid  23 and name HN   )
       5.50 3.70 0.00 peak 59 volume   3.197 ppm1   7.937 ppm2   8.302

assign ( resid  22 and name HN   )
       ( resid  21 and name HN   )
       5.50 3.70 0.00 peak 60 volume   2.659 ppm1   7.938 ppm2   8.084

assign ( resid  22 and name HN   )
       ( resid  21 and name HD%  )
       5.50 3.70 0.00 peak 61 volume   1.855 ppm1   7.938 ppm2   6.935

assign ( resid  22 and name HN   )
       ( resid  20 and name HA   )
       5.50 3.70 0.00 peak 62 volume   1.274 ppm1   7.937 ppm2   3.919

assign ( resid  22 and name HN   )
       ( resid  21 and name HA   )
       5.50 3.70 0.00 peak 63 volume   1.047 ppm1   7.935 ppm2   3.792

assign ( resid  22 and name HN   )
       ( resid  22 and name HA   )
       6.00 4.20 0.00 peak 64 volume   2.385 ppm1   7.937 ppm2   3.600

assign ( resid  22 and name HN   )
       ( resid  21 and name HB*  )
       5.50 3.70 0.00 peak 65 volume   1.975 ppm1   7.935 ppm2   2.669

assign ( resid  22 and name HN   )
       ( resid  21 and name HB*  )
       5.50 3.70 0.00 peak 66 volume   2.080 ppm1   7.936 ppm2   2.241

assign ( resid  22 and name HN   )
       ( resid  22 and name HB*  )
       4.00 2.20 0.00 peak 67 volume   3.779 ppm1   7.935 ppm2   1.805

assign ( resid  22 and name HN   )
       ( resid  22 and name HD1# )
       4.30 2.50 0.00 peak 68 volume   4.277 ppm1   7.933 ppm2   0.457

assign ( resid  23 and name HN   )
       ( resid  22 and name HD1# )
       5.80 4.00 0.00 peak 69 volume   1.485 ppm1   8.305 ppm2   0.463

assign ( resid  24 and name HN   )
       ( resid  23 and name HN   )
       2.90 1.10 0.00 peak 70 volume   5.315 ppm1   7.749 ppm2   8.305

assign ( resid  24 and name HN   )
       ( resid  25 and name HN   )
       5.50 3.70 0.00 peak 71 volume   3.054 ppm1   7.749 ppm2   6.748

assign ( resid  24 and name HN   )
       ( resid  24 and name HA   )
       3.40 1.60 0.00 peak 72 volume   8.602 ppm1   7.751 ppm2   3.997

assign ( resid  24 and name HN   )
       ( resid  24 and name HG*  )
       6.00 4.20 0.00 peak 73 volume   2.808 ppm1   7.748 ppm2   2.432

assign ( resid  64 and name HN   )
       ( resid  64 and name HB*  )
       3.40 1.60 0.00 peak 74 volume   6.148 ppm1   7.760 ppm2   1.616

assign ( resid  64 and name HN   )
       ( resid  67 and name HD1# )
       5.80 4.00 0.00 peak 75 volume   1.266 ppm1   7.790 ppm2   0.906

assign ( resid  64 and name HN   )
       ( resid  58 and name HG1# )
       5.80 4.00 0.00 peak 76 volume   0.702 ppm1   7.745 ppm2   0.428

assign ( resid  25 and name HN   )
       ( resid  27 and name HN   )
       5.50 3.70 0.00 peak 77 volume   1.214 ppm1   6.741 ppm2   8.315

assign ( resid  25 and name HN   )
       ( resid  24 and name HN   )
       5.50 3.70 0.00 peak 78 volume   3.145 ppm1   6.745 ppm2   7.739

assign ( resid  25 and name HN   )
       ( resid  26 and name HN   )
       3.50 1.70 0.00 peak 79 volume   3.975 ppm1   6.745 ppm2   7.640

assign ( resid  25 and name HN   )
       ( resid  25 and name HA   )
       6.00 4.20 0.00 peak 80 volume   2.369 ppm1   6.744 ppm2   4.524

assign ( resid  25 and name HN   )
       ( resid  24 and name HA   )
       5.50 3.70 0.00 peak 81 volume   1.898 ppm1   6.745 ppm2   3.989

assign ( resid  25 and name HN   )
       ( resid  22 and name HA   )
       5.50 3.70 0.00 peak 82 volume   1.184 ppm1   6.745 ppm2   3.607

assign ( resid  25 and name HN   )
       ( resid  25 and name HB   )
       6.00 4.20 0.00 peak 83 volume   2.624 ppm1   6.745 ppm2   2.108

assign ( resid  25 and name HN   )
       ( resid  25 and name HG11 )
       6.00 4.20 0.00 peak 84 volume   2.954 ppm1   6.744 ppm2   0.972

assign ( resid  25 and name HN   )
       ( resid  25 and name HG2# )
       4.30 2.50 0.00 peak 85 volume   3.768 ppm1   6.745 ppm2   0.705

assign ( resid  25 and name HN   )
       ( resid  25 and name HD1# )
       6.30 4.50 0.00 peak 86 volume   2.065 ppm1   6.745 ppm2   0.409

assign ( resid  26 and name HN   )
       ( resid  27 and name HN   )
       3.50 1.70 0.00 peak 87 volume   4.311 ppm1   7.632 ppm2   8.324

assign ( resid  26 and name HN   )
       ( resid  25 and name HN   )
       2.90 1.10 0.00 peak 88 volume   5.125 ppm1   7.632 ppm2   6.737

assign ( resid  26 and name HN   )
       ( resid  25 and name HA   )
       5.50 3.70 0.00 peak 89 volume   2.397 ppm1   7.630 ppm2   4.522

assign ( resid  26 and name HN   )
       ( resid  26 and name HA*  )
       3.40 1.60 0.00 peak 90 volume   7.242 ppm1   7.632 ppm2   4.049

assign ( resid  26 and name HN   )
       ( resid  25 and name HB   )
       5.50 3.70 0.00 peak 91 volume   1.181 ppm1   7.627 ppm2   2.113

assign ( resid  26 and name HN   )
       ( resid  25 and name HG2# )
       5.80 4.00 0.00 peak 92 volume   1.194 ppm1   7.634 ppm2   0.705

assign ( resid  26 and name HN   )
       ( resid  25 and name HD1# )
       5.80 4.00 0.00 peak 93 volume   0.675 ppm1   7.628 ppm2   0.427

assign ( resid  27 and name HN   )
       ( resid  28 and name HN   )
       5.50 3.70 0.00 peak 94 volume   2.881 ppm1   8.325 ppm2   7.958

assign ( resid  27 and name HN   )
       ( resid  26 and name HN   )
       5.50 3.70 0.00 peak 95 volume   3.780 ppm1   8.326 ppm2   7.634

assign ( resid  27 and name HN   )
       ( resid  25 and name HN   )
       5.50 3.70 0.00 peak 96 volume   1.015 ppm1   8.323 ppm2   6.735

assign ( resid  27 and name HN   )
       ( resid  27 and name HA   )
       6.00 4.20 0.00 peak 97 volume   2.354 ppm1   8.326 ppm2   5.194

assign ( resid  27 and name HN   )
       ( resid  26 and name HA*  )
       5.50 3.70 0.00 peak 98 volume   1.999 ppm1   8.325 ppm2   4.061

assign ( resid  27 and name HN   )
       ( resid  26 and name HA*  )
       5.50 3.70 0.00 peak 99 volume   1.999 ppm1   8.325 ppm2   4.061

assign ( resid  27 and name HN   )
       ( resid  27 and name HB*  )
       6.00 4.20 0.00 peak 100 volume   1.581 ppm1   8.324 ppm2   3.527

assign ( resid  27 and name HN   )
       ( resid  27 and name HB*  )
       6.00 4.20 0.00 peak 101 volume   2.332 ppm1   8.324 ppm2   2.387

assign ( resid  27 and name HN   )
       ( resid  25 and name HG12 )
       5.50 3.70 0.00 peak 102 volume   1.881 ppm1   8.325 ppm2   0.972

assign ( resid  27 and name HN   )
       ( resid  25 and name HD1# )
       5.80 4.00 0.00 peak 103 volume   1.990 ppm1   8.325 ppm2   0.445

assign ( resid  28 and name HN   )
       ( resid  27 and name HN   )
       5.50 3.70 0.00 peak 104 volume   3.506 ppm1   7.962 ppm2   8.323

assign ( resid  28 and name HN   )
       ( resid  27 and name HA   )
       5.50 3.70 0.00 peak 105 volume   3.084 ppm1   7.963 ppm2   5.194

assign ( resid  28 and name HN   )
       ( resid  28 and name HA   )
       6.00 4.20 0.00 peak 106 volume   3.197 ppm1   7.962 ppm2   3.660

assign ( resid  28 and name HN   )
       ( resid  28 and name HG2# )
       3.70 1.90 0.00 peak 107 volume   6.494 ppm1   7.964 ppm2   1.268

assign ( resid  29 and name HN   )
       ( resid  29 and name HN   )
       6.00 4.20 0.00 peak 108 volume   1.178 ppm1   9.786 ppm2   9.788

assign ( resid  29 and name HN   )
       ( resid  30 and name HN   )
       5.50 3.70 0.00 peak 109 volume   0.637 ppm1   9.782 ppm2   7.076

assign ( resid  29 and name HN   )
       ( resid  29 and name HA   )
       6.00 4.20 0.00 peak 110 volume   0.999 ppm1   9.786 ppm2   4.226

assign ( resid  29 and name HN   )
       ( resid  29 and name HG*  )
       6.00 4.20 0.00 peak 111 volume   1.051 ppm1   9.786 ppm2   1.736

assign ( resid  29 and name HN   )
       ( resid  29 and name HB*  )
       6.00 4.20 0.00 peak 112 volume   0.726 ppm1   9.787 ppm2   1.027

assign ( resid  30 and name HN   )
       ( resid  31 and name HN   )
       2.90 1.10 0.00 peak 113 volume   5.370 ppm1   7.080 ppm2   7.830

assign ( resid  30 and name HN   )
       ( resid  30 and name HD%  )
       6.00 4.20 0.00 peak 114 volume   2.845 ppm1   7.079 ppm2   7.329

assign ( resid  30 and name HN   )
       ( resid  30 and name HA   )
       6.00 4.20 0.00 peak 115 volume   2.512 ppm1   7.081 ppm2   5.051

assign ( resid  30 and name HN   )
       ( resid  29 and name HA   )
       5.50 3.70 0.00 peak 116 volume   0.917 ppm1   7.080 ppm2   4.225

assign ( resid  30 and name HN   )
       ( resid  30 and name HB*  )
       6.00 4.20 0.00 peak 117 volume   2.276 ppm1   7.079 ppm2   3.701

assign ( resid  30 and name HN   )
       ( resid  30 and name HB*  )
       6.00 4.20 0.00 peak 118 volume   2.410 ppm1   7.082 ppm2   2.629

assign ( resid  30 and name HN   )
       ( resid  31 and name HB*  )
       5.50 3.70 0.00 peak 119 volume   0.797 ppm1   7.082 ppm2   2.023

assign ( resid  30 and name HN   )
       ( resid  29 and name HG*  )
       5.50 3.70 0.00 peak 120 volume   1.664 ppm1   7.082 ppm2   1.696

assign ( resid  30 and name HN   )
       ( resid  29 and name HB*  )
       5.50 3.70 0.00 peak 121 volume   1.949 ppm1   7.082 ppm2   1.031

assign ( resid  31 and name HN   )
       ( resid  32 and name HN   )
       5.50 3.70 0.00 peak 122 volume   3.271 ppm1   7.835 ppm2   8.796

assign ( resid  31 and name HN   )
       ( resid  33 and name HN   )
       5.50 3.70 0.00 peak 123 volume   0.799 ppm1   7.832 ppm2   8.110

assign ( resid  31 and name HN   )
       ( resid  30 and name HD%  )
       5.50 3.70 0.00 peak 124 volume   0.734 ppm1   7.835 ppm2   7.324

assign ( resid  31 and name HN   )
       ( resid  30 and name HN   )
       2.90 1.10 0.00 peak 125 volume   5.391 ppm1   7.834 ppm2   7.078

assign ( resid  31 and name HN   )
       ( resid  30 and name HA   )
       5.50 3.70 0.00 peak 126 volume   1.485 ppm1   7.835 ppm2   5.048

assign ( resid  31 and name HN   )
       ( resid  29 and name HA   )
       5.50 3.70 0.00 peak 127 volume   1.113 ppm1   7.835 ppm2   4.218

assign ( resid  31 and name HN   )
       ( resid  31 and name HA   )
       4.00 2.20 0.00 peak 128 volume   3.786 ppm1   7.835 ppm2   3.833

assign ( resid  31 and name HN   )
       ( resid  28 and name HA   )
       5.50 3.70 0.00 peak 129 volume   1.829 ppm1   7.835 ppm2   3.670

assign ( resid  31 and name HN   )
       ( resid  30 and name HB*  )
       5.50 3.70 0.00 peak 130 volume   0.822 ppm1   7.832 ppm2   2.650

assign ( resid  31 and name HN   )
       ( resid  31 and name HB*  )
       3.40 1.60 0.00 peak 131 volume   6.361 ppm1   7.835 ppm2   2.030

assign ( resid  31 and name HN   )
       ( resid  28 and name HG2# )
       5.80 4.00 0.00 peak 132 volume   0.747 ppm1   7.835 ppm2   1.268

assign ( resid  31 and name HN   )
       ( resid  31 and name HD2# )
       4.30 2.50 0.00 peak 133 volume   4.452 ppm1   7.836 ppm2   0.948

assign ( resid  31 and name HN   )
       ( resid  22 and name HD1# )
       3.80 2.00 0.00 peak 134 volume   3.559 ppm1   7.834 ppm2   0.451

assign ( resid  32 and name HN   )
       ( resid  33 and name HN   )
       2.90 1.10 0.00 peak 135 volume   5.606 ppm1   8.800 ppm2   8.107

assign ( resid  32 and name HN   )
       ( resid  31 and name HN   )
       3.50 1.70 0.00 peak 136 volume   3.880 ppm1   8.800 ppm2   7.832

assign ( resid  32 and name HN   )
       ( resid  32 and name HA   )
       3.40 1.60 0.00 peak 137 volume   5.903 ppm1   8.801 ppm2   4.428

assign ( resid  32 and name HN   )
       ( resid  31 and name HA   )
       5.50 3.70 0.00 peak 138 volume   1.345 ppm1   8.800 ppm2   3.835

assign ( resid  32 and name HN   )
       ( resid  32 and name HB*  )
       3.40 1.60 0.00 peak 139 volume  10.712 ppm1   8.801 ppm2   2.724

assign ( resid  32 and name HN   )
       ( resid  31 and name HB*  )
       2.90 1.10 0.00 peak 140 volume   5.136 ppm1   8.800 ppm2   2.032

assign ( resid  32 and name HN   )
       ( resid  31 and name HG   )
       5.50 3.70 0.00 peak 141 volume   2.833 ppm1   8.800 ppm2   1.649

assign ( resid  33 and name HN   )
       ( resid  32 and name HN   )
       2.90 1.10 0.00 peak 143 volume   6.152 ppm1   8.108 ppm2   8.797

assign ( resid  33 and name HN   )
       ( resid  33 and name HA   )
       3.40 1.60 0.00 peak 144 volume   6.153 ppm1   8.109 ppm2   4.355

assign ( resid  33 and name HN   )
       ( resid  33 and name HB1  )
       3.40 1.60 0.00 peak 145 volume   8.477 ppm1   8.108 ppm2   4.181

assign ( resid  33 and name HN   )
       ( resid  32 and name HB*  )
       2.90 1.10 0.00 peak 146 volume   5.303 ppm1   8.109 ppm2   2.720

assign ( resid  33 and name HN   )
       ( resid  31 and name HB*  )
       5.50 3.70 0.00 peak 147 volume   0.757 ppm1   8.110 ppm2   2.045

assign ( resid  34 and name HN   )
       ( resid  35 and name HN   )
       2.90 1.10 0.00 peak 148 volume   5.117 ppm1   8.121 ppm2   8.435

assign ( resid  34 and name HN   )
       ( resid  34 and name HD%  )
       3.40 1.60 0.00 peak 149 volume   5.345 ppm1   8.120 ppm2   7.701

assign ( resid  34 and name HN   )
       ( resid  34 and name HE%  )
       6.00 4.20 0.00 peak 150 volume   0.827 ppm1   8.122 ppm2   6.996

assign ( resid  34 and name HN   )
       ( resid  34 and name HA   )
       6.00 4.20 0.00 peak 151 volume   3.112 ppm1   8.120 ppm2   4.013

assign ( resid  34 and name HN   )
       ( resid  34 and name HB*  )
       4.00 2.20 0.00 peak 152 volume   3.597 ppm1   8.120 ppm2   3.500

assign ( resid  34 and name HN   )
       ( resid  34 and name HB*  )
       4.00 2.20 0.00 peak 153 volume   4.372 ppm1   8.121 ppm2   3.359

assign ( resid  34 and name HN   )
       ( resid  22 and name HD1# )
       5.80 4.00 0.00 peak 154 volume   1.206 ppm1   8.120 ppm2   0.442

assign ( resid  35 and name HN   )
       ( resid  36 and name HN   )
       3.50 1.70 0.00 peak 155 volume   4.529 ppm1   8.438 ppm2   8.655

assign ( resid  35 and name HN   )
       ( resid  34 and name HN   )
       2.90 1.10 0.00 peak 156 volume   5.477 ppm1   8.436 ppm2   8.121

assign ( resid  35 and name HN   )
       ( resid  34 and name HD%  )
       5.50 3.70 0.00 peak 157 volume   0.845 ppm1   8.433 ppm2   7.695

assign ( resid  35 and name HN   )
       ( resid  32 and name HA   )
       5.50 3.70 0.00 peak 158 volume   2.120 ppm1   8.438 ppm2   4.426

assign ( resid  35 and name HN   )
       ( resid  35 and name HA   )
       4.00 2.20 0.00 peak 159 volume   3.672 ppm1   8.436 ppm2   3.572

assign ( resid  35 and name HN   )
       ( resid  34 and name HB*  )
       5.50 3.70 0.00 peak 160 volume   2.180 ppm1   8.435 ppm2   3.361

assign ( resid  35 and name HN   )
       ( resid  35 and name HB   )
       3.40 1.60 0.00 peak 161 volume   6.800 ppm1   8.436 ppm2   2.075

assign ( resid  35 and name HN   )
       ( resid  35 and name HD1# )
       3.70 1.90 0.00 peak 162 volume   6.740 ppm1   8.437 ppm2   0.925

assign ( resid  36 and name HN   )
       ( resid  35 and name HN   )
       3.50 1.70 0.00 peak 163 volume   4.494 ppm1   8.656 ppm2   8.436

assign ( resid  36 and name HN   )
       ( resid  38 and name HN   )
       5.50 3.70 0.00 peak 164 volume   1.855 ppm1   8.655 ppm2   8.136

assign ( resid  36 and name HN   )
       ( resid  37 and name HN   )
       3.50 1.70 0.00 peak 165 volume   4.094 ppm1   8.657 ppm2   7.340

assign ( resid  36 and name HN   )
       ( resid  33 and name HA   )
       5.50 3.70 0.00 peak 166 volume   2.063 ppm1   8.656 ppm2   4.361

assign ( resid  36 and name HN   )
       ( resid  33 and name HA   )
       5.50 3.70 0.00 peak 167 volume   2.063 ppm1   8.656 ppm2   4.361

assign ( resid  36 and name HN   )
       ( resid  36 and name HA   )
       3.40 1.60 0.00 peak 168 volume   5.859 ppm1   8.657 ppm2   4.126

assign ( resid  36 and name HN   )
       ( resid  35 and name HA   )
       5.50 3.70 0.00 peak 169 volume   1.332 ppm1   8.659 ppm2   3.582

assign ( resid  36 and name HN   )
       ( resid  36 and name HG*  )
       4.00 2.20 0.00 peak 170 volume   4.987 ppm1   8.657 ppm2   2.583

assign ( resid  36 and name HN   )
       ( resid  36 and name HB*  )
       3.40 1.60 0.00 peak 171 volume  11.337 ppm1   8.657 ppm2   2.277

assign ( resid  36 and name HN   )
       ( resid  35 and name HB   )
       3.50 1.70 0.00 peak 172 volume   4.573 ppm1   8.657 ppm2   2.077

assign ( resid  36 and name HN   )
       ( resid  35 and name HG2# )
       3.80 2.00 0.00 peak 173 volume   4.135 ppm1   8.657 ppm2   0.931

assign ( resid  37 and name HN   )
       ( resid  36 and name HN   )
       2.90 1.10 0.00 peak 174 volume   5.137 ppm1   7.341 ppm2   8.655

assign ( resid  37 and name HN   )
       ( resid  38 and name HN   )
       2.90 1.10 0.00 peak 175 volume   7.668 ppm1   7.341 ppm2   8.163

assign ( resid  37 and name HN   )
       ( resid  37 and name HA   )
       4.00 2.20 0.00 peak 176 volume   4.243 ppm1   7.342 ppm2   4.558

assign ( resid  37 and name HN   )
       ( resid  36 and name HA   )
       5.50 3.70 0.00 peak 177 volume   2.500 ppm1   7.343 ppm2   4.123

assign ( resid  37 and name HN   )
       ( resid  37 and name HB*  )
       4.00 2.20 0.00 peak 178 volume   3.542 ppm1   7.340 ppm2   3.030

assign ( resid  37 and name HN   )
       ( resid  37 and name HB*  )
       3.40 1.60 0.00 peak 179 volume   5.150 ppm1   7.341 ppm2   2.671

assign ( resid  37 and name HN   )
       ( resid  36 and name HB*  )
       3.50 1.70 0.00 peak 180 volume   4.722 ppm1   7.342 ppm2   2.276

assign ( resid  37 and name HN   )
       ( resid  56 and name HD2# )
       5.80 4.00 0.00 peak 181 volume   0.977 ppm1   7.342 ppm2   0.398

assign ( resid  38 and name HN   )
       ( resid  36 and name HN   )
       5.50 3.70 0.00 peak 182 volume   1.154 ppm1   8.161 ppm2   8.658

assign ( resid  38 and name HN   )
       ( resid  38 and name HD2% )
       6.00 4.20 0.00 peak 183 volume   0.659 ppm1   8.164 ppm2   7.643

assign ( resid  38 and name HN   )
       ( resid  37 and name HN   )
       2.90 1.10 0.00 peak 184 volume   7.549 ppm1   8.158 ppm2   7.340

assign ( resid  38 and name HN   )
       ( resid  37 and name HA   )
       5.50 3.70 0.00 peak 185 volume   3.428 ppm1   8.159 ppm2   4.561

assign ( resid  38 and name HN   )
       ( resid  35 and name HA   )
       5.50 3.70 0.00 peak 186 volume   1.534 ppm1   8.157 ppm2   3.583

assign ( resid  38 and name HN   )
       ( resid  38 and name HB*  )
       6.00 4.20 0.00 peak 187 volume   2.534 ppm1   8.159 ppm2   3.246

assign ( resid  38 and name HN   )
       ( resid  35 and name HG2# )
       5.80 4.00 0.00 peak 188 volume   3.280 ppm1   8.159 ppm2   0.963

assign ( resid  39 and name HN   )
       ( resid  40 and name HN   )
       5.50 3.70 0.00 peak 189 volume   1.308 ppm1   8.216 ppm2   7.640

assign ( resid  39 and name HN   )
       ( resid  39 and name HA   )
       4.00 2.20 0.00 peak 190 volume   3.928 ppm1   8.218 ppm2   4.566

assign ( resid  39 and name HN   )
       ( resid  38 and name HA   )
       3.50 1.70 0.00 peak 191 volume   4.627 ppm1   8.218 ppm2   4.275

assign ( resid  39 and name HN   )
       ( resid  35 and name HA   )
       5.50 3.70 0.00 peak 192 volume   1.208 ppm1   8.219 ppm2   3.570

assign ( resid  39 and name HN   )
       ( resid  39 and name HB*  )
       6.00 4.20 0.00 peak 193 volume   3.250 ppm1   8.218 ppm2   1.530

assign ( resid  39 and name HN   )
       ( resid  39 and name HG   )
       6.00 4.20 0.00 peak 194 volume   2.839 ppm1   8.218 ppm2   1.347

assign ( resid  39 and name HN   )
       ( resid  39 and name HD2# )
       6.30 4.50 0.00 peak 195 volume   1.494 ppm1   8.220 ppm2   0.758

assign ( resid  39 and name HN   )
       ( resid  39 and name HD1# )
       6.30 4.50 0.00 peak 196 volume   1.372 ppm1   8.217 ppm2   0.631

assign ( resid  41 and name HN   )
       ( resid  41 and name HG2# )
       3.70 1.90 0.00 peak 197 volume   5.099 ppm1   8.260 ppm2   1.332

assign ( resid  41 and name HN   )
       ( resid  40 and name HG1# )
       5.80 4.00 0.00 peak 198 volume   3.371 ppm1   8.262 ppm2   0.958

assign ( resid  42 and name HN   )
       ( resid  43 and name HN   )
       5.50 3.70 0.00 peak 199 volume   2.008 ppm1   8.803 ppm2   7.901

assign ( resid  42 and name HN   )
       ( resid  41 and name HB   )
       5.50 3.70 0.00 peak 200 volume   4.238 ppm1   8.802 ppm2   4.581

assign ( resid  42 and name HN   )
       ( resid  42 and name HA   )
       6.00 4.20 0.00 peak 201 volume   1.924 ppm1   8.804 ppm2   2.884

assign ( resid  42 and name HN   )
       ( resid  42 and name HG*  )
       6.00 4.20 0.00 peak 202 volume   0.794 ppm1   8.801 ppm2   1.533

assign ( resid  42 and name HN   )
       ( resid  41 and name HG2# )
       3.80 2.00 0.00 peak 203 volume   4.856 ppm1   8.803 ppm2   1.319

assign ( resid  42 and name HN   )
       ( resid  41 and name HG2# )
       3.80 2.00 0.00 peak 204 volume   4.856 ppm1   8.803 ppm2   1.319

assign ( resid  43 and name HN   )
       ( resid  42 and name HN   )
       5.50 3.70 0.00 peak 205 volume   2.904 ppm1   7.898 ppm2   8.798

assign ( resid  43 and name HN   )
       ( resid  44 and name HN   )
       3.50 1.70 0.00 peak 206 volume   4.021 ppm1   7.900 ppm2   7.238

assign ( resid  43 and name HN   )
       ( resid  43 and name HA   )
       4.00 2.20 0.00 peak 207 volume   4.684 ppm1   7.899 ppm2   3.824

assign ( resid  43 and name HN   )
       ( resid  42 and name HA   )
       5.50 3.70 0.00 peak 208 volume   1.339 ppm1   7.897 ppm2   2.868

assign ( resid  43 and name HN   )
       ( resid  43 and name HG*  )
       4.00 2.20 0.00 peak 209 volume   3.969 ppm1   7.900 ppm2   2.326

assign ( resid  43 and name HN   )
       ( resid  43 and name HB*  )
       3.40 1.60 0.00 peak 210 volume  11.770 ppm1   7.898 ppm2   1.945

assign ( resid  43 and name HN   )
       ( resid  42 and name HG*  )
       5.50 3.70 0.00 peak 211 volume   1.081 ppm1   7.898 ppm2   1.524

assign ( resid  44 and name HN   )
       ( resid  45 and name HN   )
       3.50 1.70 0.00 peak 212 volume   4.853 ppm1   7.237 ppm2   8.027

assign ( resid  44 and name HN   )
       ( resid  43 and name HN   )
       3.50 1.70 0.00 peak 213 volume   4.009 ppm1   7.237 ppm2   7.897

assign ( resid  44 and name HN   )
       ( resid  44 and name HA   )
       6.00 4.20 0.00 peak 214 volume   3.208 ppm1   7.237 ppm2   4.227

assign ( resid  44 and name HN   )
       ( resid  43 and name HA   )
       5.50 3.70 0.00 peak 215 volume   1.220 ppm1   7.234 ppm2   3.826

assign ( resid  44 and name HN   )
       ( resid  44 and name HG*  )
       6.00 4.20 0.00 peak 216 volume   4.605 ppm1   7.236 ppm2   2.273

assign ( resid  44 and name HN   )
       ( resid  43 and name HB*  )
       3.50 1.70 0.00 peak 217 volume   4.185 ppm1   7.236 ppm2   1.966

assign ( resid  44 and name HN   )
       ( resid  42 and name HB*  )
       5.50 3.70 0.00 peak 218 volume   0.679 ppm1   7.236 ppm2   1.174

assign ( resid  45 and name HN   )
       ( resid  44 and name HN   )
       3.50 1.70 0.00 peak 219 volume   4.616 ppm1   8.023 ppm2   7.241

assign ( resid  45 and name HN   )
       ( resid  44 and name HA   )
       5.50 3.70 0.00 peak 220 volume   1.147 ppm1   8.023 ppm2   4.221

assign ( resid  51 and name HN   )
       ( resid  51 and name HB*  )
       3.40 1.60 0.00 peak 221 volume   8.924 ppm1   7.970 ppm2   2.769

assign ( resid  45 and name HN   )
       ( resid  45 and name HB   )
       3.40 1.60 0.00 peak 222 volume   6.242 ppm1   8.022 ppm2   1.714

assign ( resid  45 and name HN   )
       ( resid  45 and name HD1# )
       6.30 4.50 0.00 peak 223 volume   1.700 ppm1   8.023 ppm2   0.519

assign ( resid  45 and name HN   )
       ( resid  45 and name HG2# )
       6.30 4.50 0.00 peak 224 volume   2.321 ppm1   8.024 ppm2   0.220

assign ( resid  46 and name HN   )
       ( resid  45 and name HN   )
       3.50 1.70 0.00 peak 225 volume   3.970 ppm1   7.844 ppm2   8.026

assign ( resid  46 and name HN   )
       ( resid  44 and name HN   )
       5.50 3.70 0.00 peak 226 volume   1.562 ppm1   7.844 ppm2   7.268

assign ( resid  46 and name HN   )
       ( resid  47 and name HN   )
       3.50 1.70 0.00 peak 227 volume   4.210 ppm1   7.846 ppm2   6.983

assign ( resid  46 and name HN   )
       ( resid  46 and name HA   )
       4.00 2.20 0.00 peak 228 volume   4.796 ppm1   7.845 ppm2   4.085

assign ( resid  46 and name HN   )
       ( resid  43 and name HA   )
       5.50 3.70 0.00 peak 229 volume   1.298 ppm1   7.835 ppm2   3.826

assign ( resid  46 and name HN   )
       ( resid  45 and name HA   )
       5.50 3.70 0.00 peak 230 volume   1.151 ppm1   7.846 ppm2   3.643

assign ( resid  46 and name HN   )
       ( resid  45 and name HB   )
       2.90 1.10 0.00 peak 231 volume   5.947 ppm1   7.844 ppm2   1.680

assign ( resid  46 and name HN   )
       ( resid  46 and name HB*  )
       3.40 1.60 0.00 peak 232 volume   5.369 ppm1   7.843 ppm2   1.452

assign ( resid  46 and name HN   )
       ( resid  46 and name HG*  )
       6.00 4.20 0.00 peak 233 volume   3.208 ppm1   7.845 ppm2   1.073

assign ( resid  46 and name HN   )
       ( resid  46 and name HG*  )
       6.00 4.20 0.00 peak 234 volume   2.206 ppm1   7.845 ppm2   0.800

assign ( resid  46 and name HN   )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 235 volume   1.616 ppm1   7.847 ppm2   0.218

assign ( resid  47 and name HN   )
       ( resid  46 and name HN   )
       3.50 1.70 0.00 peak 236 volume   3.679 ppm1   6.983 ppm2   7.854

assign ( resid  47 and name HN   )
       ( resid  48 and name HN   )
       2.90 1.10 0.00 peak 237 volume   7.544 ppm1   6.984 ppm2   7.278

assign ( resid  47 and name HN   )
       ( resid  47 and name HA   )
       4.00 2.20 0.00 peak 238 volume   3.886 ppm1   6.984 ppm2   4.761

assign ( resid  47 and name HN   )
       ( resid  44 and name HA   )
       5.50 3.70 0.00 peak 239 volume   0.829 ppm1   6.985 ppm2   4.228

assign ( resid  47 and name HN   )
       ( resid  46 and name HA   )
       5.50 3.70 0.00 peak 240 volume   2.093 ppm1   6.984 ppm2   4.081

assign ( resid  47 and name HN   )
       ( resid  45 and name HA   )
       5.50 3.70 0.00 peak 241 volume   0.680 ppm1   6.983 ppm2   3.635

assign ( resid  47 and name HN   )
       ( resid  47 and name HB*  )
       6.00 4.20 0.00 peak 242 volume   2.981 ppm1   6.984 ppm2   3.448

assign ( resid  47 and name HN   )
       ( resid  47 and name HB*  )
       4.00 2.20 0.00 peak 243 volume   4.272 ppm1   6.983 ppm2   2.653

assign ( resid  47 and name HN   )
       ( resid  46 and name HB*  )
       5.50 3.70 0.00 peak 244 volume   1.368 ppm1   6.984 ppm2   1.671

assign ( resid  47 and name HN   )
       ( resid  46 and name HB*  )
       5.50 3.70 0.00 peak 245 volume   1.338 ppm1   6.980 ppm2   1.450

assign ( resid  47 and name HN   )
       ( resid  48 and name HD2# )
       5.80 4.00 0.00 peak 246 volume   0.796 ppm1   6.981 ppm2   0.911

assign ( resid  47 and name HN   )
       ( resid  46 and name HG*  )
       5.50 3.70 0.00 peak 247 volume   0.848 ppm1   6.985 ppm2   0.797

assign ( resid  48 and name HN   )
       ( resid  47 and name HN   )
       2.90 1.10 0.00 peak 248 volume   5.727 ppm1   7.276 ppm2   6.984

assign ( resid  48 and name HN   )
       ( resid  49 and name HN   )
       5.50 3.70 0.00 peak 249 volume   1.110 ppm1   7.277 ppm2   6.838

assign ( resid  48 and name HN   )
       ( resid  47 and name HA   )
       5.50 3.70 0.00 peak 250 volume   2.802 ppm1   7.276 ppm2   4.770

assign ( resid  48 and name HN   )
       ( resid  48 and name HA   )
       4.00 2.20 0.00 peak 251 volume   3.682 ppm1   7.275 ppm2   4.056

assign ( resid  48 and name HN   )
       ( resid  45 and name HA   )
       5.50 3.70 0.00 peak 252 volume   1.779 ppm1   7.277 ppm2   3.640

assign ( resid  48 and name HN   )
       ( resid  47 and name HB*  )
       5.50 3.70 0.00 peak 253 volume   0.703 ppm1   7.277 ppm2   2.662

assign ( resid  48 and name HN   )
       ( resid  48 and name HB*  )
       3.40 1.60 0.00 peak 254 volume   5.514 ppm1   7.277 ppm2   2.320

assign ( resid  48 and name HN   )
       ( resid  48 and name HB*  )
       4.00 2.20 0.00 peak 255 volume   4.080 ppm1   7.276 ppm2   1.912

assign ( resid  48 and name HN   )
       ( resid  48 and name HD2# )
       4.30 2.50 0.00 peak 256 volume   4.125 ppm1   7.276 ppm2   0.916

assign ( resid  48 and name HN   )
       ( resid  68 and name HD2# )
       5.80 4.00 0.00 peak 257 volume   0.895 ppm1   7.274 ppm2   0.670

assign ( resid  48 and name HN   )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 258 volume   0.718 ppm1   7.276 ppm2   0.216

assign ( resid  49 and name HN   )
       ( resid  52 and name HN   )
       5.50 3.70 0.00 peak 259 volume   1.201 ppm1   6.830 ppm2   8.660

assign ( resid  49 and name HN   )
       ( resid  48 and name HN   )
       5.50 3.70 0.00 peak 260 volume   0.808 ppm1   6.824 ppm2   7.273

assign ( resid  49 and name HN   )
       ( resid  49 and name HA   )
       6.00 4.20 0.00 peak 261 volume   2.188 ppm1   6.831 ppm2   4.693

assign ( resid  49 and name HN   )
       ( resid  48 and name HA   )
       2.90 1.10 0.00 peak 262 volume   8.290 ppm1   6.830 ppm2   4.052

assign ( resid  49 and name HN   )
       ( resid  49 and name HB*  )
       6.00 4.20 0.00 peak 263 volume   1.324 ppm1   6.821 ppm2   3.152

assign ( resid  49 and name HN   )
       ( resid  49 and name HB*  )
       6.00 4.20 0.00 peak 264 volume   1.030 ppm1   6.828 ppm2   2.771

assign ( resid  49 and name HN   )
       ( resid  48 and name HB*  )
       5.50 3.70 0.00 peak 265 volume   1.938 ppm1   6.830 ppm2   1.905

assign ( resid  49 and name HN   )
       ( resid  48 and name HD2# )
       5.80 4.00 0.00 peak 266 volume  10.587 ppm1   6.831 ppm2   0.915

assign ( resid  49 and name HN   )
       ( resid  68 and name HD2# )
       5.80 4.00 0.00 peak 267 volume   1.424 ppm1   6.829 ppm2   0.672

assign ( resid  50 and name HN   )
       ( resid  51 and name HN   )
       5.50 3.70 0.00 peak 268 volume   2.112 ppm1   8.915 ppm2   7.966

assign ( resid  50 and name HN   )
       ( resid  49 and name HA   )
       3.50 1.70 0.00 peak 269 volume   4.884 ppm1   8.914 ppm2   4.694

assign ( resid  50 and name HN   )
       ( resid  50 and name HA   )
       6.00 4.20 0.00 peak 270 volume   2.684 ppm1   8.911 ppm2   3.831

assign ( resid  50 and name HN   )
       ( resid  49 and name HB*  )
       3.50 1.70 0.00 peak 271 volume   4.317 ppm1   8.913 ppm2   3.156

assign ( resid  50 and name HN   )
       ( resid  49 and name HB*  )
       3.50 1.70 0.00 peak 272 volume   3.723 ppm1   8.912 ppm2   2.778

assign ( resid  50 and name HN   )
       ( resid  50 and name HG*  )
       6.00 4.20 0.00 peak 273 volume   3.336 ppm1   8.912 ppm2   1.936

assign ( resid  50 and name HN   )
       ( resid  50 and name HG*  )
       6.00 4.20 0.00 peak 274 volume   3.336 ppm1   8.912 ppm2   1.936

assign ( resid  50 and name HN   )
       ( resid  50 and name HB*  )
       6.00 4.20 0.00 peak 275 volume   1.393 ppm1   8.916 ppm2   1.713

assign ( resid  50 and name HN   )
       ( resid  50 and name HB*  )
       6.00 4.20 0.00 peak 276 volume   2.423 ppm1   8.915 ppm2   1.421

assign ( resid  50 and name HN   )
       ( resid  68 and name HD1# )
       5.80 4.00 0.00 peak 277 volume   2.012 ppm1   8.912 ppm2   0.795

assign ( resid  50 and name HN   )
       ( resid  68 and name HD2# )
       5.80 4.00 0.00 peak 278 volume   1.519 ppm1   8.914 ppm2   0.677

assign ( resid  51 and name HN   )
       ( resid  50 and name HN   )
       5.50 3.70 0.00 peak 279 volume   3.013 ppm1   7.969 ppm2   8.913

assign ( resid  51 and name HN   )
       ( resid  52 and name HN   )
       2.90 1.10 0.00 peak 280 volume   8.004 ppm1   7.969 ppm2   8.661

assign ( resid  51 and name HN   )
       ( resid  51 and name HA   )
       4.00 2.20 0.00 peak 281 volume   4.242 ppm1   7.971 ppm2   4.425

assign ( resid  51 and name HN   )
       ( resid  50 and name HA   )
       5.50 3.70 0.00 peak 282 volume   2.338 ppm1   7.970 ppm2   3.836

assign ( resid  51 and name HN   )
       ( resid  49 and name HB*  )
       5.50 3.70 0.00 peak 283 volume   1.138 ppm1   7.971 ppm2   3.154

assign ( resid  51 and name HN   )
       ( resid  51 and name HB*  )
       3.40 1.60 0.00 peak 284 volume   8.924 ppm1   7.970 ppm2   2.769

assign ( resid  51 and name HN   )
       ( resid  51 and name HB*  )
       3.40 1.60 0.00 peak 285 volume   5.641 ppm1   7.969 ppm2   2.596

assign ( resid  51 and name HN   )
       ( resid  50 and name HB*  )
       5.50 3.70 0.00 peak 286 volume   3.143 ppm1   7.971 ppm2   1.425

assign ( resid  45 and name HN   )
       ( resid  44 and name HB*  )
       5.50 3.70 0.00 peak 287 volume   0.714 ppm1   7.970 ppm2  -0.035

assign ( resid  52 and name HN   )
       ( resid  51 and name HN   )
       2.90 1.10 0.00 peak 288 volume   5.860 ppm1   8.664 ppm2   7.965

assign ( resid  52 and name HN   )
       ( resid  53 and name HN   )
       5.50 3.70 0.00 peak 289 volume   3.367 ppm1   8.665 ppm2   7.552

assign ( resid  52 and name HN   )
       ( resid  49 and name HN   )
       5.50 3.70 0.00 peak 290 volume   1.228 ppm1   8.665 ppm2   6.828

assign ( resid  52 and name HN   )
       ( resid  51 and name HA   )
       5.50 3.70 0.00 peak 291 volume   1.256 ppm1   8.663 ppm2   4.422

assign ( resid  52 and name HN   )
       ( resid  52 and name HA   )
       4.00 2.20 0.00 peak 292 volume   3.510 ppm1   8.664 ppm2   3.841

assign ( resid  52 and name HN   )
       ( resid  51 and name HB*  )
       5.50 3.70 0.00 peak 293 volume   3.228 ppm1   8.663 ppm2   2.768

assign ( resid  52 and name HN   )
       ( resid  51 and name HB*  )
       5.50 3.70 0.00 peak 294 volume   2.385 ppm1   8.664 ppm2   2.595

assign ( resid  52 and name HN   )
       ( resid  52 and name HB   )
       3.40 1.60 0.00 peak 295 volume  11.535 ppm1   8.665 ppm2   1.763

assign ( resid  52 and name HN   )
       ( resid  52 and name HD1# )
       3.70 1.90 0.00 peak 296 volume   6.181 ppm1   8.666 ppm2   0.911

assign ( resid  53 and name HN   )
       ( resid  52 and name HN   )
       5.50 3.70 0.00 peak 297 volume   3.179 ppm1   7.553 ppm2   8.661

assign ( resid  53 and name HN   )
       ( resid  54 and name HN   )
       5.50 3.70 0.00 peak 298 volume   2.057 ppm1   7.557 ppm2   8.332

assign ( resid  53 and name HN   )
       ( resid  52 and name HA   )
       5.50 3.70 0.00 peak 299 volume   3.267 ppm1   7.552 ppm2   3.866

assign ( resid  53 and name HN   )
       ( resid  53 and name HB*  )
       3.40 1.60 0.00 peak 300 volume   6.261 ppm1   7.553 ppm2   2.038

assign ( resid  53 and name HN   )
       ( resid  52 and name HB   )
       3.50 1.70 0.00 peak 301 volume   4.043 ppm1   7.553 ppm2   1.768

assign ( resid  53 and name HN   )
       ( resid  53 and name HD1# )
       6.30 4.50 0.00 peak 302 volume   2.554 ppm1   7.552 ppm2   1.154

assign ( resid  53 and name HN   )
       ( resid  52 and name HG2# )
       3.20 1.40 0.00 peak 303 volume   5.914 ppm1   7.553 ppm2   0.917

assign ( resid  55 and name HN   )
       ( resid  54 and name HN   )
       3.50 1.70 0.00 peak 304 volume   4.152 ppm1   7.806 ppm2   8.333

assign ( resid  55 and name HN   )
       ( resid  54 and name HN   )
       3.50 1.70 0.00 peak 305 volume   4.152 ppm1   7.806 ppm2   8.333

assign ( resid  55 and name HN   )
       ( resid  55 and name HA   )
       3.40 1.60 0.00 peak 306 volume   5.841 ppm1   7.806 ppm2   4.124

assign ( resid  55 and name HN   )
       ( resid  52 and name HA   )
       5.50 3.70 0.00 peak 307 volume   2.001 ppm1   7.807 ppm2   3.844

assign ( resid  55 and name HN   )
       ( resid  54 and name HA   )
       5.50 3.70 0.00 peak 308 volume   1.379 ppm1   7.807 ppm2   3.508

assign ( resid  55 and name HN   )
       ( resid  54 and name HB   )
       3.50 1.70 0.00 peak 309 volume   4.857 ppm1   7.806 ppm2   1.886

assign ( resid  55 and name HN   )
       ( resid  54 and name HB   )
       3.50 1.70 0.00 peak 310 volume   4.857 ppm1   7.806 ppm2   1.886

assign ( resid  55 and name HN   )
       ( resid  55 and name HB3  )
       3.40 1.60 0.00 peak 311 volume  14.129 ppm1   7.807 ppm2   1.526

assign ( resid  56 and name HN   )
       ( resid  56 and name HD2# )
       6.30 4.50 0.00 peak 312 volume   2.184 ppm1   7.818 ppm2   0.402

assign ( resid  57 and name HN   )
       ( resid  56 and name HD2# )
       5.80 4.00 0.00 peak 313 volume   0.716 ppm1   7.750 ppm2   0.405

assign ( resid  57 and name HN   )
       ( resid  58 and name HN   )
       2.90 1.10 0.00 peak 314 volume   7.407 ppm1   7.751 ppm2   8.076

assign ( resid  57 and name HN   )
       ( resid  57 and name HA*  )
       3.40 1.60 0.00 peak 315 volume   5.166 ppm1   7.751 ppm2   4.372

assign ( resid  57 and name HN   )
       ( resid  56 and name HA   )
       5.50 3.70 0.00 peak 316 volume   3.203 ppm1   7.751 ppm2   4.134

assign ( resid  57 and name HN   )
       ( resid  57 and name HA*  )
       3.40 1.60 0.00 peak 317 volume   6.543 ppm1   7.750 ppm2   3.705

assign ( resid  57 and name HN   )
       ( resid  54 and name HA   )
       5.50 3.70 0.00 peak 318 volume   1.682 ppm1   7.751 ppm2   3.515

assign ( resid  57 and name HN   )
       ( resid  56 and name HB*  )
       5.50 3.70 0.00 peak 319 volume   2.165 ppm1   7.751 ppm2   1.713

assign ( resid  58 and name HN   )
       ( resid  58 and name HG1# )
       6.30 4.50 0.00 peak 320 volume   2.402 ppm1   8.073 ppm2   0.484

assign ( resid  58 and name HN   )
       ( resid  58 and name HG2# )
       3.70 1.90 0.00 peak 321 volume   7.032 ppm1   8.073 ppm2   0.200

assign ( resid  58 and name HN   )
       ( resid  58 and name HB   )
       4.00 2.20 0.00 peak 322 volume   4.280 ppm1   8.072 ppm2   1.820

assign ( resid  58 and name HN   )
       ( resid  57 and name HA*  )
       5.50 3.70 0.00 peak 323 volume   2.272 ppm1   8.070 ppm2   3.707

assign ( resid  34 and name HN   )
       ( resid  34 and name HB*  )
       6.00 4.20 0.00 peak 324 volume   2.720 ppm1   8.074 ppm2   3.510

assign ( resid  58 and name HN   )
       ( resid  57 and name HA*  )
       5.50 3.70 0.00 peak 325 volume   1.904 ppm1   8.072 ppm2   4.370

assign ( resid  58 and name HN   )
       ( resid  57 and name HN   )
       2.90 1.10 0.00 peak 326 volume   7.864 ppm1   8.072 ppm2   7.751

assign ( resid  59 and name HN   )
       ( resid  60 and name HN   )
       3.50 1.70 0.00 peak 327 volume   3.713 ppm1   8.139 ppm2   7.634

assign ( resid  59 and name HN   )
       ( resid  30 and name HE%  )
       5.50 3.70 0.00 peak 328 volume   1.240 ppm1   8.140 ppm2   6.953

assign ( resid  59 and name HN   )
       ( resid  59 and name HA   )
       6.00 4.20 0.00 peak 329 volume   2.256 ppm1   8.139 ppm2   4.439

assign ( resid  59 and name HN   )
       ( resid  58 and name HA   )
       2.90 1.10 0.00 peak 330 volume   7.590 ppm1   8.139 ppm2   3.912

assign ( resid  59 and name HN   )
       ( resid  59 and name HB*  )
       4.00 2.20 0.00 peak 331 volume   4.782 ppm1   8.139 ppm2   2.858

assign ( resid  59 and name HN   )
       ( resid  58 and name HB   )
       5.50 3.70 0.00 peak 332 volume   1.144 ppm1   8.139 ppm2   1.810

assign ( resid  59 and name HN   )
       ( resid  58 and name HG1# )
       5.80 4.00 0.00 peak 333 volume   2.153 ppm1   8.138 ppm2   0.484

assign ( resid  59 and name HN   )
       ( resid  58 and name HG2# )
       5.80 4.00 0.00 peak 334 volume   1.253 ppm1   8.140 ppm2   0.201

assign ( resid  60 and name HN   )
       ( resid  59 and name HN   )
       3.50 1.70 0.00 peak 335 volume   3.825 ppm1   7.631 ppm2   8.135

assign ( resid  60 and name HN   )
       ( resid  59 and name HA   )
       5.50 3.70 0.00 peak 336 volume   1.609 ppm1   7.630 ppm2   4.440

assign ( resid  60 and name HN   )
       ( resid  58 and name HA   )
       5.50 3.70 0.00 peak 337 volume   1.654 ppm1   7.627 ppm2   3.914

assign ( resid  60 and name HN   )
       ( resid  59 and name HB*  )
       5.50 3.70 0.00 peak 338 volume   2.050 ppm1   7.632 ppm2   2.852

assign ( resid  60 and name HN   )
       ( resid  60 and name HB*  )
       3.40 1.60 0.00 peak 339 volume   7.015 ppm1   7.631 ppm2   1.799

assign ( resid  60 and name HN   )
       ( resid  60 and name HB*  )
       6.00 4.20 0.00 peak 340 volume   1.751 ppm1   7.629 ppm2   1.478

assign ( resid  60 and name HN   )
       ( resid  58 and name HG1# )
       5.80 4.00 0.00 peak 341 volume   2.493 ppm1   7.631 ppm2   0.485

assign ( resid  62 and name HN   )
       ( resid  63 and name HN   )
       5.50 3.70 0.00 peak 342 volume   1.761 ppm1   8.953 ppm2   6.815

assign ( resid  62 and name HN   )
       ( resid  62 and name HA*  )
       6.00 4.20 0.00 peak 343 volume   3.460 ppm1   8.951 ppm2   3.983

assign ( resid  62 and name HN   )
       ( resid  62 and name HA*  )
       6.00 4.20 0.00 peak 344 volume   2.974 ppm1   8.949 ppm2   3.799

assign ( resid  63 and name HN   )
       ( resid  62 and name HN   )
       5.50 3.70 0.00 peak 345 volume   1.567 ppm1   6.814 ppm2   8.951

assign ( resid  63 and name HN   )
       ( resid  64 and name HN   )
       3.50 1.70 0.00 peak 346 volume   3.687 ppm1   6.813 ppm2   7.788

assign ( resid  63 and name HN   )
       ( resid  63 and name HA   )
       6.00 4.20 0.00 peak 347 volume   2.707 ppm1   6.813 ppm2   4.605

assign ( resid  63 and name HN   )
       ( resid  62 and name HA*  )
       5.50 3.70 0.00 peak 348 volume   1.462 ppm1   6.814 ppm2   3.980

assign ( resid  63 and name HN   )
       ( resid  62 and name HA*  )
       5.50 3.70 0.00 peak 349 volume   1.556 ppm1   6.813 ppm2   3.803

assign ( resid  64 and name HN   )
       ( resid  58 and name HG1# )
       5.80 4.00 0.00 peak 350 volume   2.503 ppm1   7.792 ppm2   0.480

assign ( resid  64 and name HN   )
       ( resid  67 and name HD1# )
       5.80 4.00 0.00 peak 351 volume   1.823 ppm1   7.791 ppm2   0.901

assign ( resid  64 and name HN   )
       ( resid  64 and name HB*  )
       4.00 2.20 0.00 peak 352 volume   3.598 ppm1   7.771 ppm2   1.617

assign ( resid  64 and name HN   )
       ( resid  64 and name HB*  )
       4.00 2.20 0.00 peak 353 volume   4.364 ppm1   7.791 ppm2   1.838

assign ( resid  64 and name HN   )
       ( resid  63 and name HB*  )
       5.50 3.70 0.00 peak 354 volume   3.243 ppm1   7.785 ppm2   2.204

assign ( resid  64 and name HN   )
       ( resid  64 and name HA   )
       6.00 4.20 0.00 peak 355 volume   2.685 ppm1   7.790 ppm2   3.795

assign ( resid  64 and name HN   )
       ( resid  63 and name HA   )
       5.50 3.70 0.00 peak 356 volume   1.094 ppm1   7.796 ppm2   4.604

assign ( resid  65 and name HN   )
       ( resid  64 and name HN   )
       5.50 3.70 0.00 peak 357 volume   3.129 ppm1   8.383 ppm2   7.787

assign ( resid  65 and name HN   )
       ( resid  64 and name HN   )
       5.50 3.70 0.00 peak 358 volume   3.129 ppm1   8.383 ppm2   7.787

assign ( resid  65 and name HN   )
       ( resid  66 and name HN   )
       3.50 1.70 0.00 peak 359 volume   3.790 ppm1   8.384 ppm2   7.561

assign ( resid  65 and name HN   )
       ( resid  64 and name HA   )
       5.50 3.70 0.00 peak 360 volume   1.904 ppm1   8.383 ppm2   3.795

assign ( resid  65 and name HN   )
       ( resid  64 and name HG*  )
       5.50 3.70 0.00 peak 361 volume   1.896 ppm1   8.384 ppm2   2.211

assign ( resid  65 and name HN   )
       ( resid  65 and name HB*  )
       3.40 1.60 0.00 peak 362 volume  12.454 ppm1   8.383 ppm2   1.840

assign ( resid  65 and name HN   )
       ( resid  65 and name HG   )
       4.00 2.20 0.00 peak 363 volume   4.465 ppm1   8.384 ppm2   1.564

assign ( resid  65 and name HN   )
       ( resid  65 and name HD1# )
       4.30 2.50 0.00 peak 364 volume   4.637 ppm1   8.384 ppm2   0.904

assign ( resid  66 and name HN   )
       ( resid  65 and name HN   )
       3.50 1.70 0.00 peak 365 volume   3.941 ppm1   7.564 ppm2   8.387

assign ( resid  66 and name HN   )
       ( resid  67 and name HN   )
       5.50 3.70 0.00 peak 366 volume   3.264 ppm1   7.565 ppm2   8.119

assign ( resid  66 and name HN   )
       ( resid  63 and name HA   )
       5.50 3.70 0.00 peak 367 volume   1.444 ppm1   7.562 ppm2   4.604

assign ( resid  66 and name HN   )
       ( resid  66 and name HA   )
       3.40 1.60 0.00 peak 368 volume   5.131 ppm1   7.564 ppm2   4.007

assign ( resid  66 and name HN   )
       ( resid  64 and name HA   )
       5.50 3.70 0.00 peak 369 volume   0.798 ppm1   7.565 ppm2   3.807

assign ( resid  66 and name HN   )
       ( resid  66 and name HB*  )
       3.40 1.60 0.00 peak 370 volume   5.318 ppm1   7.565 ppm2   2.023

assign ( resid  66 and name HN   )
       ( resid  66 and name HB*  )
       3.40 1.60 0.00 peak 371 volume   5.318 ppm1   7.565 ppm2   2.023

assign ( resid  66 and name HN   )
       ( resid  66 and name HB*  )
       3.40 1.60 0.00 peak 372 volume  10.066 ppm1   7.564 ppm2   1.810

assign ( resid  66 and name HN   )
       ( resid  66 and name HG*  )
       4.00 2.20 0.00 peak 373 volume   3.951 ppm1   7.564 ppm2   1.534

assign ( resid  66 and name HN   )
       ( resid  65 and name HD1# )
       5.80 4.00 0.00 peak 374 volume   2.291 ppm1   7.565 ppm2   0.904

assign ( resid  67 and name HN   )
       ( resid  68 and name HN   )
       5.50 3.70 0.00 peak 375 volume   2.415 ppm1   8.117 ppm2   8.579

assign ( resid  67 and name HN   )
       ( resid  65 and name HN   )
       5.50 3.70 0.00 peak 376 volume   0.935 ppm1   8.116 ppm2   8.389

assign ( resid  67 and name HN   )
       ( resid  66 and name HN   )
       5.50 3.70 0.00 peak 377 volume   3.067 ppm1   8.117 ppm2   7.562

assign ( resid  67 and name HN   )
       ( resid  66 and name HA   )
       5.50 3.70 0.00 peak 378 volume   1.295 ppm1   8.116 ppm2   4.011

assign ( resid  67 and name HN   )
       ( resid  64 and name HA   )
       5.50 3.70 0.00 peak 379 volume   1.431 ppm1   8.103 ppm2   3.794

assign ( resid  67 and name HN   )
       ( resid  67 and name HB   )
       3.40 1.60 0.00 peak 380 volume   5.090 ppm1   8.117 ppm2   1.895

assign ( resid  67 and name HN   )
       ( resid  67 and name HG2# )
       6.30 4.50 0.00 peak 381 volume   2.486 ppm1   8.117 ppm2   1.137

assign ( resid  67 and name HN   )
       ( resid  67 and name HD1# )
       4.30 2.50 0.00 peak 382 volume   4.189 ppm1   8.115 ppm2   0.876

assign ( resid  67 and name HN   )
       ( resid  25 and name HD1# )
       5.80 4.00 0.00 peak 383 volume   1.675 ppm1   8.115 ppm2   0.412

assign ( resid  68 and name HN   )
       ( resid  69 and name HN   )
       5.50 3.70 0.00 peak 384 volume   3.412 ppm1   8.581 ppm2   8.394

assign ( resid  68 and name HN   )
       ( resid  67 and name HN   )
       5.50 3.70 0.00 peak 385 volume   2.534 ppm1   8.580 ppm2   8.116

assign ( resid  68 and name HN   )
       ( resid  68 and name HA   )
       6.00 4.20 0.00 peak 386 volume   2.366 ppm1   8.581 ppm2   4.341

assign ( resid  68 and name HN   )
       ( resid  68 and name HB*  )
       3.40 1.60 0.00 peak 387 volume   7.838 ppm1   8.580 ppm2   1.838

assign ( resid  68 and name HN   )
       ( resid  68 and name HB*  )
       6.00 4.20 0.00 peak 388 volume   2.860 ppm1   8.581 ppm2   1.490

assign ( resid  68 and name HN   )
       ( resid  67 and name HG2# )
       5.80 4.00 0.00 peak 389 volume   2.124 ppm1   8.579 ppm2   1.135

assign ( resid  68 and name HN   )
       ( resid  68 and name HD2# )
       6.30 4.50 0.00 peak 391 volume   2.312 ppm1   8.581 ppm2   0.677

assign ( resid  69 and name HN   )
       ( resid  68 and name HN   )
       3.50 1.70 0.00 peak 392 volume   3.570 ppm1   8.393 ppm2   8.576

assign ( resid  69 and name HN   )
       ( resid  70 and name HN   )
       3.50 1.70 0.00 peak 393 volume   4.307 ppm1   8.393 ppm2   7.702

assign ( resid  69 and name HN   )
       ( resid  69 and name HA   )
       3.40 1.60 0.00 peak 394 volume   5.503 ppm1   8.394 ppm2   4.076

assign ( resid  69 and name HN   )
       ( resid  69 and name HG*  )
       6.00 4.20 0.00 peak 395 volume   1.224 ppm1   8.394 ppm2   3.210

assign ( resid  69 and name HN   )
       ( resid  69 and name HB1  )
       3.40 1.60 0.00 peak 396 volume   9.272 ppm1   8.394 ppm2   1.939

assign ( resid  69 and name HN   )
       ( resid  69 and name HB2  )
       6.00 4.20 0.00 peak 397 volume   2.343 ppm1   8.393 ppm2   1.663

assign ( resid  69 and name HN   )
       ( resid  68 and name HB*  )
       5.50 3.70 0.00 peak 398 volume   2.276 ppm1   8.394 ppm2   1.492

assign ( resid  69 and name HN   )
       ( resid  68 and name HD2# )
       5.80 4.00 0.00 peak 399 volume   0.951 ppm1   8.386 ppm2   0.678

assign ( resid  70 and name HN   )
       ( resid  71 and name HN   )
       5.50 3.70 0.00 peak 400 volume   3.497 ppm1   7.712 ppm2   9.144

assign ( resid  70 and name HN   )
       ( resid  70 and name HA   )
       6.00 4.20 0.00 peak 401 volume   2.900 ppm1   7.710 ppm2   4.307

assign ( resid  71 and name HN   )
       ( resid  70 and name HN   )
       3.50 1.70 0.00 peak 402 volume   4.241 ppm1   9.142 ppm2   7.728

assign ( resid  71 and name HN   )
       ( resid  21 and name HE%  )
       5.50 3.70 0.00 peak 403 volume   1.228 ppm1   9.149 ppm2   7.418

assign ( resid  71 and name HN   )
       ( resid  21 and name HD%  )
       5.50 3.70 0.00 peak 404 volume   0.685 ppm1   9.140 ppm2   6.956

assign ( resid  71 and name HN   )
       ( resid  71 and name HA   )
       6.00 4.20 0.00 peak 405 volume   2.965 ppm1   9.142 ppm2   4.298

assign ( resid  71 and name HN   )
       ( resid  70 and name HB*  )
       5.50 3.70 0.00 peak 406 volume   1.597 ppm1   9.143 ppm2   1.848

assign ( resid  74 and name HN   )
       ( resid  75 and name HN   )
       5.50 3.70 0.00 peak 407 volume   1.951 ppm1   7.724 ppm2   7.952

assign ( resid  74 and name HN   )
       ( resid  75 and name HN   )
       5.50 3.70 0.00 peak 408 volume   1.951 ppm1   7.724 ppm2   7.952

assign ( resid  74 and name HN   )
       ( resid  74 and name HD%  )
       6.00 4.20 0.00 peak 409 volume   1.786 ppm1   7.726 ppm2   7.392

assign ( resid  74 and name HN   )
       ( resid  73 and name HA   )
       5.50 3.70 0.00 peak 410 volume   1.244 ppm1   7.725 ppm2   4.381

assign ( resid  74 and name HN   )
       ( resid  74 and name HB*  )
       6.00 4.20 0.00 peak 411 volume   2.521 ppm1   7.725 ppm2   3.306

assign ( resid  74 and name HN   )
       ( resid  74 and name HB*  )
       6.00 4.20 0.00 peak 412 volume   3.236 ppm1   7.724 ppm2   3.162

assign ( resid  74 and name HN   )
       ( resid  74 and name HA   )
       6.00 4.20 0.00 peak 413 volume   2.674 ppm1   7.727 ppm2   4.646

assign ( resid  73 and name HN   )
       ( resid  73 and name HA   )
       6.00 4.20 0.00 peak 414 volume   3.276 ppm1   7.686 ppm2   4.381

assign ( resid  73 and name HN   )
       ( resid  72 and name HA   )
       5.50 3.70 0.00 peak 415 volume   1.996 ppm1   7.686 ppm2   4.258

assign ( resid  73 and name HN   )
       ( resid  73 and name HB*  )
       4.00 2.20 0.00 peak 416 volume   4.108 ppm1   7.684 ppm2   3.960

assign ( resid  73 and name HN   )
       ( resid  72 and name HG*  )
       5.50 3.70 0.00 peak 417 volume   2.927 ppm1   7.685 ppm2   1.979

assign ( resid  73 and name HN   )
       ( resid  72 and name HB*  )
       5.50 3.70 0.00 peak 418 volume   1.122 ppm1   7.688 ppm2   1.619

assign ( resid  75 and name HN   )
       ( resid  74 and name HN   )
       5.50 3.70 0.00 peak 419 volume   1.977 ppm1   7.952 ppm2   7.719

assign ( resid  75 and name HN   )
       ( resid  74 and name HA   )
       3.50 1.70 0.00 peak 420 volume   3.642 ppm1   7.954 ppm2   4.650

assign ( resid  75 and name HN   )
       ( resid  75 and name HA   )
       6.00 4.20 0.00 peak 421 volume   2.848 ppm1   7.953 ppm2   4.252

assign ( resid  75 and name HN   )
       ( resid  75 and name HB*  )
       6.00 4.20 0.00 peak 422 volume   2.285 ppm1   7.953 ppm2   2.366

assign ( resid  71 and name HN   )
       ( resid  67 and name HG2# )
       5.80 4.00 0.00 peak 423 volume   0.639 ppm1   9.144 ppm2   1.138

assign ( resid  71 and name HN   )
       ( resid  68 and name HD2# )
       5.80 4.00 0.00 peak 424 volume   0.453 ppm1   9.151 ppm2   0.691

assign ( resid  71 and name HN   )
       ( resid  69 and name HN   )
       5.50 3.70 0.00 peak 425 volume   0.513 ppm1   9.141 ppm2   8.400




! spectrum:  motherc-run21.xpk
! using intensity strong threshold of  5.00
! using intensity medium threshold of  3.50
!
! using    strong restraint of  2.90
! using    medium restraint of  3.50
! using      weak restraint of  5.50

assign ( resid   9 and name HA   )
       ( resid  10 and name HN   )
       3.50 1.70 0.00 peak 0 volume   3.990 ppm1   4.655 ppm2   8.529

assign ( resid  14 and name HA   )
       ( resid  14 and name HN   )
       4.00 2.20 0.00 peak 1 volume   3.655 ppm1   4.656 ppm2   8.341

assign ( resid  15 and name HA   )
       ( resid  15 and name HN   )
       3.40 1.60 0.00 peak 2 volume  16.663 ppm1   4.658 ppm2   8.133

assign ( resid   9 and name HA   )
       ( resid   9 and name HB1  )
       3.40 1.60 0.00 peak 3 volume  16.961 ppm1   4.656 ppm2   2.729

assign ( resid  14 and name HA   )
       ( resid  14 and name HB2  )
       3.40 1.60 0.00 peak 4 volume   6.945 ppm1   4.657 ppm2   2.608

assign ( resid  10 and name HA   )
       ( resid  11 and name HN   )
       2.90 1.10 0.00 peak 5 volume   5.196 ppm1   4.266 ppm2   8.439

assign ( resid  10 and name HA   )
       ( resid  10 and name HG1  )
       4.00 2.20 0.00 peak 6 volume   4.366 ppm1   4.266 ppm2   2.283

assign ( resid  10 and name HA   )
       ( resid  10 and name HB1  )
       3.40 1.60 0.00 peak 7 volume   7.910 ppm1   4.265 ppm2   2.065

assign ( resid  11 and name HA   )
       ( resid  11 and name HN   )
       6.00 4.20 0.00 peak 8 volume   1.631 ppm1   4.392 ppm2   8.439

assign ( resid  11 and name HA   )
       ( resid  12 and name HN   )
       5.50 3.70 0.00 peak 9 volume   3.236 ppm1   4.385 ppm2   8.171

assign ( resid  11 and name HA   )
       ( resid  11 and name HB1  )
       6.00 4.20 0.00 peak 10 volume   2.700 ppm1   4.393 ppm2   1.445

assign ( resid  12 and name HA   )
       ( resid  12 and name HG2# )
       3.70 1.90 0.00 peak 11 volume   6.000 ppm1   4.344 ppm2   1.201

assign ( resid  12 and name HA   )
       ( resid  12 and name HN   )
       3.40 1.60 0.00 peak 12 volume   5.151 ppm1   4.348 ppm2   8.120

assign ( resid  12 and name HA   )
       ( resid  13 and name HN   )
       5.50 3.70 0.00 peak 13 volume   2.074 ppm1   4.345 ppm2   8.436

assign ( resid  33 and name HA   )
       ( resid  36 and name HN   )
       5.50 3.70 0.00 peak 14 volume   1.588 ppm1   4.347 ppm2   8.655

assign ( resid  15 and name HA   )
       ( resid  15 and name HN   )
       3.40 1.60 0.00 peak 15 volume  16.663 ppm1   4.658 ppm2   8.133

assign ( resid  14 and name HA   )
       ( resid  14 and name HN   )
       4.00 2.20 0.00 peak 16 volume   3.655 ppm1   4.656 ppm2   8.341

assign ( resid   9 and name HA   )
       ( resid  10 and name HN   )
       3.50 1.70 0.00 peak 17 volume   3.990 ppm1   4.655 ppm2   8.529

assign ( resid   9 and name HA   )
       ( resid  10 and name HN   )
       3.50 1.70 0.00 peak 18 volume   3.990 ppm1   4.655 ppm2   8.529

assign ( resid  14 and name HA   )
       ( resid  14 and name HN   )
       4.00 2.20 0.00 peak 19 volume   3.655 ppm1   4.656 ppm2   8.341

assign ( resid  15 and name HA   )
       ( resid  15 and name HN   )
       3.40 1.60 0.00 peak 20 volume  16.663 ppm1   4.658 ppm2   8.133

assign ( resid  16 and name HA   )
       ( resid  16 and name HB1  )
       6.00 4.20 0.00 peak 22 volume   2.259 ppm1   4.563 ppm2   1.961

assign ( resid  16 and name HA   )
       ( resid  16 and name HG*  )
       6.00 4.20 0.00 peak 23 volume   1.717 ppm1   4.564 ppm2   2.170

assign ( resid  16 and name HA   )
       ( resid  16 and name HB2  )
       4.00 2.20 0.00 peak 24 volume   3.795 ppm1   4.564 ppm2   2.442

assign ( resid  16 and name HA   )
       ( resid  17 and name HN   )
       5.50 3.70 0.00 peak 26 volume   2.917 ppm1   4.564 ppm2   9.153

assign ( resid  18 and name HA   )
       ( resid  18 and name HN   )
       6.00 4.20 0.00 peak 27 volume   2.259 ppm1   3.571 ppm2   8.273

assign ( resid  18 and name HA   )
       ( resid  21 and name HN   )
       5.50 3.70 0.00 peak 28 volume   1.683 ppm1   3.571 ppm2   8.089

assign ( resid  18 and name HA   )
       ( resid  21 and name HD%  )
       5.50 3.70 0.00 peak 29 volume   2.235 ppm1   3.571 ppm2   6.944
       OR { 29 }
       ( resid  18 and name HA   )
       ( resid  21 and name HD%  )
       OR { 29 }
       ( resid  18 and name HA   )
       ( resid  17 and name HD%  )

assign ( resid  18 and name HA   )
       ( resid  21 and name HB*  )
       5.50 3.70 0.00 peak 30 volume   2.678 ppm1   3.573 ppm2   2.673

assign ( resid  18 and name HA   )
       ( resid  21 and name HB*  )
       5.50 3.70 0.00 peak 31 volume   4.880 ppm1   3.572 ppm2   2.279

assign ( resid  18 and name HA   )
       ( resid  18 and name HG1# )
       6.30 4.50 0.00 peak 32 volume   2.205 ppm1   3.571 ppm2   1.025

assign ( resid  18 and name HA   )
       ( resid  18 and name HG2# )
       4.30 2.50 0.00 peak 33 volume   4.948 ppm1   3.571 ppm2   0.855

assign ( resid  18 and name HA   )
       ( resid  45 and name HD1# )
       5.80 4.00 0.00 peak 34 volume   1.972 ppm1   3.571 ppm2   0.517

assign ( resid  23 and name HA   )
       ( resid  23 and name HN   )
       4.00 2.20 0.00 peak 35 volume   4.404 ppm1   3.934 ppm2   8.306

assign ( resid  19 and name HA   )
       ( resid  22 and name HN   )
       5.50 3.70 0.00 peak 36 volume   1.348 ppm1   3.932 ppm2   7.946

assign ( resid  19 and name HA   )
       ( resid  19 and name HN   )
       6.00 4.20 0.00 peak 37 volume   1.235 ppm1   3.918 ppm2   7.217

assign ( resid  23 and name HA   )
       ( resid  23 and name HG*  )
       4.00 2.20 0.00 peak 38 volume   4.509 ppm1   3.930 ppm2   2.358

assign ( resid  23 and name HA   )
       ( resid  28 and name HG2# )
       3.20 1.40 0.00 peak 39 volume   7.715 ppm1   3.935 ppm2   1.269

assign ( resid  19 and name HA   )
       ( resid  31 and name HD1# )
       3.80 2.00 0.00 peak 40 volume   4.415 ppm1   3.915 ppm2   0.935

assign ( resid  20 and name HA   )
       ( resid  23 and name HN   )
       5.50 3.70 0.00 peak 41 volume   2.127 ppm1   3.937 ppm2   8.308

assign ( resid  20 and name HA   )
       ( resid  21 and name HN   )
       5.50 3.70 0.00 peak 42 volume   1.433 ppm1   3.938 ppm2   8.089

assign ( resid  20 and name HA   )
       ( resid  20 and name HN   )
       6.00 4.20 0.00 peak 43 volume   2.686 ppm1   3.938 ppm2   7.091

assign ( resid  20 and name HA   )
       ( resid  20 and name HB*  )
       3.40 1.60 0.00 peak 44 volume   6.849 ppm1   3.939 ppm2   1.545

assign ( resid  21 and name HA   )
       ( resid  21 and name HN   )
       6.00 4.20 0.00 peak 45 volume   2.314 ppm1   3.798 ppm2   8.092

assign ( resid  21 and name HA   )
       ( resid  21 and name HD%  )
       6.00 4.20 0.00 peak 46 volume   1.835 ppm1   3.795 ppm2   6.930

assign ( resid  21 and name HA   )
       ( resid  21 and name HB*  )
       6.00 4.20 0.00 peak 47 volume   1.544 ppm1   3.812 ppm2   2.662

assign ( resid  23 and name HA   )
       ( resid  23 and name HN   )
       4.00 2.20 0.00 peak 48 volume   4.404 ppm1   3.934 ppm2   8.306

assign ( resid  24 and name HA   )
       ( resid  24 and name HN   )
       4.00 2.20 0.00 peak 49 volume   4.999 ppm1   3.995 ppm2   7.748

assign ( resid  23 and name HA   )
       ( resid  28 and name HG2# )
       3.20 1.40 0.00 peak 50 volume   7.715 ppm1   3.935 ppm2   1.269

assign ( resid  24 and name HA   )
       ( resid  24 and name HN   )
       4.00 2.20 0.00 peak 51 volume   4.999 ppm1   3.995 ppm2   7.748

assign ( resid  24 and name HA   )
       ( resid  25 and name HN   )
       5.50 3.70 0.00 peak 52 volume   1.217 ppm1   3.994 ppm2   6.745

assign ( resid  24 and name HA   )
       ( resid  24 and name HG*  )
       6.00 4.20 0.00 peak 53 volume   3.210 ppm1   3.998 ppm2   2.439

assign ( resid  25 and name HA   )
       ( resid  26 and name HN   )
       5.50 3.70 0.00 peak 54 volume   1.399 ppm1   4.536 ppm2   7.642

assign ( resid  25 and name HA   )
       ( resid  25 and name HN   )
       6.00 4.20 0.00 peak 55 volume   1.444 ppm1   4.526 ppm2   6.752

assign ( resid  25 and name HA   )
       ( resid  25 and name HB   )
       4.00 2.20 0.00 peak 56 volume   4.493 ppm1   4.528 ppm2   2.107

assign ( resid  25 and name HA   )
       ( resid  25 and name HG2# )
       3.70 1.90 0.00 peak 57 volume   5.717 ppm1   4.527 ppm2   0.706

assign ( resid  26 and name HA*  )
       ( resid  27 and name HN   )
       5.50 3.70 0.00 peak 58 volume   1.356 ppm1   4.034 ppm2   8.319

assign ( resid  26 and name HA*  )
       ( resid  26 and name HN   )
       4.00 2.20 0.00 peak 59 volume   3.880 ppm1   4.032 ppm2   7.635

assign ( resid  27 and name HA   )
       ( resid  27 and name HN   )
       6.00 4.20 0.00 peak 60 volume   1.567 ppm1   5.198 ppm2   8.332

assign ( resid  27 and name HA   )
       ( resid  28 and name HN   )
       5.50 3.70 0.00 peak 61 volume   2.044 ppm1   5.197 ppm2   7.960

assign ( resid  27 and name HA   )
       ( resid  30 and name HD%  )
       5.50 3.70 0.00 peak 62 volume   1.228 ppm1   5.202 ppm2   7.338

assign ( resid  27 and name HA   )
       ( resid  30 and name HE%  )
       5.50 3.70 0.00 peak 63 volume   0.913 ppm1   5.196 ppm2   6.960

assign ( resid  27 and name HA   )
       ( resid  27 and name HB*  )
       6.00 4.20 0.00 peak 64 volume   2.314 ppm1   5.196 ppm2   3.513

assign ( resid  27 and name HA   )
       ( resid  27 and name HB*  )
       6.00 4.20 0.00 peak 65 volume   1.306 ppm1   5.202 ppm2   2.400

assign ( resid  28 and name HA   )
       ( resid  31 and name HN   )
       5.50 3.70 0.00 peak 66 volume   1.730 ppm1   3.644 ppm2   7.797

assign ( resid  28 and name HA   )
       ( resid  28 and name HG2# )
       4.30 2.50 0.00 peak 67 volume   4.486 ppm1   3.656 ppm2   1.261

assign ( resid  35 and name HA   )
       ( resid  35 and name HG2# )
       3.70 1.90 0.00 peak 68 volume  16.693 ppm1   3.585 ppm2   0.949

assign ( resid  29 and name HA   )
       ( resid  30 and name HN   )
       5.50 3.70 0.00 peak 70 volume   1.675 ppm1   4.224 ppm2   7.079

assign ( resid  29 and name HA   )
       ( resid  29 and name HN   )
       6.00 4.20 0.00 peak 71 volume   1.126 ppm1   4.227 ppm2   9.790

assign ( resid  72 and name HA   )
       ( resid  72 and name HG*  )
       3.40 1.60 0.00 peak 72 volume  17.937 ppm1   4.230 ppm2   1.961

assign ( resid  29 and name HA   )
       ( resid  29 and name HG*  )
       3.40 1.60 0.00 peak 73 volume  15.041 ppm1   4.227 ppm2   1.728

assign ( resid  29 and name HA   )
       ( resid  29 and name HB*  )
       6.00 4.20 0.00 peak 74 volume   2.133 ppm1   4.228 ppm2   1.040

assign ( resid  25 and name HA   )
       ( resid  26 and name HN   )
       5.50 3.70 0.00 peak 75 volume   1.399 ppm1   4.536 ppm2   7.642

assign ( resid  25 and name HA   )
       ( resid  25 and name HN   )
       6.00 4.20 0.00 peak 76 volume   1.444 ppm1   4.526 ppm2   6.752

assign ( resid  25 and name HA   )
       ( resid  25 and name HB   )
       4.00 2.20 0.00 peak 77 volume   4.493 ppm1   4.528 ppm2   2.107

assign ( resid  25 and name HA   )
       ( resid  25 and name HG2# )
       3.70 1.90 0.00 peak 78 volume   5.717 ppm1   4.527 ppm2   0.706

assign ( resid  30 and name HA   )
       ( resid  30 and name HD%  )
       4.00 2.20 0.00 peak 79 volume   3.635 ppm1   5.051 ppm2   7.333

assign ( resid  30 and name HA   )
       ( resid  30 and name HN   )
       6.00 4.20 0.00 peak 80 volume   1.567 ppm1   5.047 ppm2   7.078

assign ( resid  30 and name HA   )
       ( resid  30 and name HB*  )
       6.00 4.20 0.00 peak 81 volume   2.432 ppm1   5.053 ppm2   3.728

assign ( resid  30 and name HA   )
       ( resid  30 and name HB*  )
       6.00 4.20 0.00 peak 82 volume   1.822 ppm1   5.051 ppm2   2.639

assign ( resid  43 and name HA   )
       ( resid  43 and name HN   )
       3.40 1.60 0.00 peak 83 volume   5.640 ppm1   3.829 ppm2   7.883

assign ( resid  43 and name HA   )
       ( resid  44 and name HN   )
       5.50 3.70 0.00 peak 84 volume   1.879 ppm1   3.830 ppm2   7.247

assign ( resid  43 and name HA   )
       ( resid  43 and name HB*  )
       3.40 1.60 0.00 peak 85 volume  13.175 ppm1   3.827 ppm2   1.947

assign ( resid  32 and name HA   )
       ( resid  32 and name HN   )
       3.40 1.60 0.00 peak 86 volume   5.032 ppm1   4.429 ppm2   8.797

assign ( resid  51 and name HA   )
       ( resid  52 and name HN   )
       5.50 3.70 0.00 peak 87 volume   3.178 ppm1   4.425 ppm2   8.659

assign ( resid  32 and name HA   )
       ( resid  35 and name HN   )
       5.50 3.70 0.00 peak 88 volume   2.460 ppm1   4.430 ppm2   8.431

assign ( resid  51 and name HA   )
       ( resid  54 and name HN   )
       5.50 3.70 0.00 peak 89 volume   2.003 ppm1   4.425 ppm2   8.344

assign ( resid  32 and name HA   )
       ( resid  33 and name HN   )
       5.50 3.70 0.00 peak 90 volume   2.351 ppm1   4.430 ppm2   8.111

assign ( resid  51 and name HA   )
       ( resid  51 and name HN   )
       4.00 2.20 0.00 peak 91 volume   4.246 ppm1   4.424 ppm2   7.967

assign ( resid  51 and name HA   )
       ( resid  55 and name HN   )
       5.50 3.70 0.00 peak 92 volume   1.364 ppm1   4.423 ppm2   7.812

assign ( resid  32 and name HA   )
       ( resid  32 and name HB*  )
       3.40 1.60 0.00 peak 93 volume  12.994 ppm1   4.427 ppm2   2.729

assign ( resid  32 and name HA   )
       ( resid  35 and name HD1# )
       5.80 4.00 0.00 peak 94 volume  11.329 ppm1   4.425 ppm2   0.882

assign ( resid  34 and name HA   )
       ( resid  35 and name HN   )
       5.50 3.70 0.00 peak 95 volume   1.311 ppm1   4.019 ppm2   8.435

assign ( resid  34 and name HA   )
       ( resid  34 and name HN   )
       4.00 2.20 0.00 peak 96 volume   4.073 ppm1   4.019 ppm2   8.125

assign ( resid  34 and name HA   )
       ( resid  34 and name HD%  )
       6.00 4.20 0.00 peak 97 volume   3.207 ppm1   4.024 ppm2   7.717

assign ( resid  34 and name HA   )
       ( resid  34 and name HB*  )
       4.00 2.20 0.00 peak 98 volume   4.587 ppm1   4.025 ppm2   3.478

assign ( resid  34 and name HA   )
       ( resid  37 and name HB*  )
       5.50 3.70 0.00 peak 99 volume   1.081 ppm1   4.019 ppm2   2.676

assign ( resid  34 and name HA   )
       ( resid  56 and name HD2# )
       3.80 2.00 0.00 peak 100 volume   4.633 ppm1   4.017 ppm2   0.400

assign ( resid  35 and name HA   )
       ( resid  35 and name HN   )
       6.00 4.20 0.00 peak 101 volume   1.587 ppm1   3.591 ppm2   8.439

assign ( resid  35 and name HA   )
       ( resid  35 and name HB   )
       6.00 4.20 0.00 peak 102 volume   1.643 ppm1   3.584 ppm2   2.088

assign ( resid  36 and name HA   )
       ( resid  36 and name HN   )
       4.00 2.20 0.00 peak 103 volume   4.083 ppm1   4.127 ppm2   8.656

assign ( resid  36 and name HA   )
       ( resid  36 and name HG*  )
       4.00 2.20 0.00 peak 104 volume   4.554 ppm1   4.128 ppm2   2.583

assign ( resid  37 and name HA   )
       ( resid  37 and name HB*  )
       4.00 2.20 0.00 peak 105 volume   3.625 ppm1   4.559 ppm2   2.677

assign ( resid  37 and name HA   )
       ( resid  37 and name HB*  )
       3.40 1.60 0.00 peak 106 volume   5.575 ppm1   4.558 ppm2   3.031

assign ( resid  37 and name HA   )
       ( resid  37 and name HN   )
       6.00 4.20 0.00 peak 107 volume   3.471 ppm1   4.559 ppm2   7.340

assign ( resid  37 and name HA   )
       ( resid  38 and name HN   )
       5.50 3.70 0.00 peak 108 volume   2.182 ppm1   4.559 ppm2   8.165

assign ( resid  38 and name HA   )
       ( resid  38 and name HN   )
       3.40 1.60 0.00 peak 109 volume   8.881 ppm1   4.282 ppm2   8.173

assign ( resid  38 and name HA   )
       ( resid  38 and name HB*  )
       6.00 4.20 0.00 peak 110 volume   3.145 ppm1   4.281 ppm2   2.774

assign ( resid  39 and name HA   )
       ( resid  39 and name HD2# )
       3.70 1.90 0.00 peak 111 volume   6.042 ppm1   4.558 ppm2   0.755

assign ( resid  39 and name HA   )
       ( resid  39 and name HB*  )
       6.00 4.20 0.00 peak 112 volume   1.812 ppm1   4.569 ppm2   1.546

assign ( resid  39 and name HA   )
       ( resid  40 and name HN   )
       2.90 1.10 0.00 peak 113 volume   6.050 ppm1   4.559 ppm2   7.631

assign ( resid  39 and name HA   )
       ( resid  39 and name HN   )
       6.00 4.20 0.00 peak 114 volume   3.135 ppm1   4.561 ppm2   8.230

assign ( resid  42 and name HA   )
       ( resid  42 and name HN   )
       6.00 4.20 0.00 peak 115 volume   2.147 ppm1   2.880 ppm2   8.798

assign ( resid  42 and name HA   )
       ( resid  45 and name HN   )
       5.50 3.70 0.00 peak 116 volume   1.191 ppm1   2.872 ppm2   8.024

assign ( resid  42 and name HA   )
       ( resid  43 and name HN   )
       5.50 3.70 0.00 peak 117 volume   1.190 ppm1   2.885 ppm2   7.890

assign ( resid  42 and name HA   )
       ( resid  45 and name HB   )
       5.50 3.70 0.00 peak 118 volume   3.168 ppm1   2.880 ppm2   1.712

assign ( resid  42 and name HA   )
       ( resid  42 and name HG*  )
       6.00 4.20 0.00 peak 119 volume   2.132 ppm1   2.880 ppm2   1.534

assign ( resid  42 and name HA   )
       ( resid  42 and name HB*  )
       6.00 4.20 0.00 peak 120 volume   3.445 ppm1   2.877 ppm2   1.206

assign ( resid  42 and name HA   )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 121 volume   1.458 ppm1   2.881 ppm2   0.221

assign ( resid  44 and name HA   )
       ( resid  44 and name HN   )
       6.00 4.20 0.00 peak 122 volume   3.262 ppm1   4.233 ppm2   7.249

assign ( resid  44 and name HA   )
       ( resid  45 and name HN   )
       5.50 3.70 0.00 peak 123 volume   1.066 ppm1   4.234 ppm2   8.017

assign ( resid  45 and name HA   )
       ( resid  45 and name HN   )
       6.00 4.20 0.00 peak 124 volume   1.285 ppm1   3.642 ppm2   8.023

assign ( resid  45 and name HA   )
       ( resid  48 and name HN   )
       5.50 3.70 0.00 peak 125 volume   0.909 ppm1   3.646 ppm2   7.274

assign ( resid  45 and name HA   )
       ( resid  45 and name HB   )
       6.00 4.20 0.00 peak 126 volume   1.542 ppm1   3.639 ppm2   1.716

assign ( resid  45 and name HA   )
       ( resid  48 and name HD1# )
       5.80 4.00 0.00 peak 127 volume   3.232 ppm1   3.643 ppm2   1.060

assign ( resid  45 and name HA   )
       ( resid  48 and name HD2# )
       5.80 4.00 0.00 peak 128 volume   2.551 ppm1   3.642 ppm2   0.917

assign ( resid  45 and name HA   )
       ( resid  39 and name HD2# )
       5.80 4.00 0.00 peak 129 volume   1.076 ppm1   3.648 ppm2   0.757

assign ( resid  45 and name HA   )
       ( resid  45 and name HD1# )
       6.30 4.50 0.00 peak 130 volume   3.133 ppm1   3.641 ppm2   0.523

assign ( resid  45 and name HA   )
       ( resid  45 and name HG2# )
       6.30 4.50 0.00 peak 131 volume   3.073 ppm1   3.642 ppm2   0.224

assign ( resid  48 and name HA   )
       ( resid  48 and name HN   )
       6.00 4.20 0.00 peak 132 volume   1.821 ppm1   4.056 ppm2   7.276

assign ( resid  48 and name HA   )
       ( resid  49 and name HN   )
       2.90 1.10 0.00 peak 133 volume   5.183 ppm1   4.058 ppm2   6.831

assign ( resid  48 and name HA   )
       ( resid  48 and name HB*  )
       6.00 4.20 0.00 peak 134 volume   1.314 ppm1   4.061 ppm2   2.318

assign ( resid  48 and name HA   )
       ( resid  48 and name HB*  )
       6.00 4.20 0.00 peak 135 volume   2.154 ppm1   4.056 ppm2   1.904

assign ( resid  48 and name HA   )
       ( resid  48 and name HD2# )
       3.70 1.90 0.00 peak 136 volume  10.322 ppm1   4.057 ppm2   0.915

assign ( resid  49 and name HA   )
       ( resid  68 and name HD2# )
       3.80 2.00 0.00 peak 137 volume   4.319 ppm1   4.693 ppm2   0.674

assign ( resid  49 and name HA   )
       ( resid  49 and name HB*  )
       3.40 1.60 0.00 peak 138 volume   5.471 ppm1   4.689 ppm2   2.778

assign ( resid  49 and name HA   )
       ( resid  49 and name HB*  )
       3.40 1.60 0.00 peak 139 volume   5.499 ppm1   4.691 ppm2   3.157

assign ( resid  49 and name HA   )
       ( resid  50 and name HN   )
       3.50 1.70 0.00 peak 140 volume   4.580 ppm1   4.686 ppm2   8.914

assign ( resid  54 and name HA   )
       ( resid  55 and name HN   )
       5.50 3.70 0.00 peak 141 volume   1.340 ppm1   3.509 ppm2   7.799

assign ( resid  54 and name HA   )
       ( resid  54 and name HN   )
       6.00 4.20 0.00 peak 142 volume   1.638 ppm1   3.509 ppm2   8.338

assign ( resid  55 and name HA   )
       ( resid  55 and name HN   )
       3.40 1.60 0.00 peak 143 volume  10.068 ppm1   4.126 ppm2   7.810

assign ( resid  55 and name HA   )
       ( resid  55 and name HB3  )
       3.40 1.60 0.00 peak 144 volume  16.373 ppm1   4.123 ppm2   1.526

assign ( resid  56 and name HA   )
       ( resid  56 and name HG   )
       6.00 4.20 0.00 peak 145 volume   3.316 ppm1   4.123 ppm2   0.894

assign ( resid  56 and name HA   )
       ( resid  56 and name HD2# )
       3.70 1.90 0.00 peak 146 volume  10.104 ppm1   4.146 ppm2   0.404

assign ( resid  58 and name HA   )
       ( resid  59 and name HN   )
       2.90 1.10 0.00 peak 149 volume   5.832 ppm1   3.914 ppm2   8.128

assign ( resid  58 and name HA   )
       ( resid  60 and name HN   )
       5.50 3.70 0.00 peak 150 volume   1.343 ppm1   3.909 ppm2   7.631

assign ( resid  58 and name HA   )
       ( resid  30 and name HE%  )
       5.50 3.70 0.00 peak 151 volume   2.364 ppm1   3.914 ppm2   6.954

assign ( resid  58 and name HA   )
       ( resid  58 and name HG1# )
       4.30 2.50 0.00 peak 152 volume   4.951 ppm1   3.912 ppm2   0.483

assign ( resid  58 and name HA   )
       ( resid  58 and name HG2# )
       4.30 2.50 0.00 peak 153 volume   3.899 ppm1   3.915 ppm2   0.201

assign ( resid  50 and name HA   )
       ( resid  50 and name HN   )
       6.00 4.20 0.00 peak 154 volume   2.807 ppm1   3.838 ppm2   8.915

assign ( resid  66 and name HA   )
       ( resid  66 and name HN   )
       6.00 4.20 0.00 peak 155 volume   3.381 ppm1   4.004 ppm2   7.564

assign ( resid  66 and name HA   )
       ( resid  69 and name HN   )
       5.50 3.70 0.00 peak 156 volume   1.482 ppm1   4.003 ppm2   8.391

assign ( resid  66 and name HA   )
       ( resid  66 and name HB*  )
       3.40 1.60 0.00 peak 157 volume   7.697 ppm1   4.003 ppm2   1.805

assign ( resid  66 and name HA   )
       ( resid  66 and name HG*  )
       4.00 2.20 0.00 peak 158 volume   3.649 ppm1   4.003 ppm2   1.508

assign ( resid  50 and name HA   )
       ( resid  50 and name HB*  )
       6.00 4.20 0.00 peak 159 volume   2.581 ppm1   3.836 ppm2   1.427

assign ( resid  59 and name HA   )
       ( resid  59 and name HB*  )
       3.40 1.60 0.00 peak 160 volume   8.780 ppm1   4.441 ppm2   2.857

assign ( resid  59 and name HA   )
       ( resid  60 and name HN   )
       5.50 3.70 0.00 peak 161 volume   1.855 ppm1   4.441 ppm2   7.634

assign ( resid  59 and name HA   )
       ( resid  59 and name HN   )
       6.00 4.20 0.00 peak 162 volume   1.552 ppm1   4.440 ppm2   8.137

assign ( resid  62 and name HA*  )
       ( resid  65 and name HD1# )
       5.80 4.00 0.00 peak 163 volume   1.953 ppm1   3.791 ppm2   0.923

assign ( resid  62 and name HA*  )
       ( resid  65 and name HB*  )
       5.50 3.70 0.00 peak 164 volume   1.711 ppm1   3.797 ppm2   1.839

assign ( resid  62 and name HA*  )
       ( resid  63 and name HN   )
       5.50 3.70 0.00 peak 165 volume   1.252 ppm1   3.795 ppm2   6.815

assign ( resid  62 and name HA*  )
       ( resid  62 and name HN   )
       6.00 4.20 0.00 peak 166 volume   2.549 ppm1   3.804 ppm2   8.951

assign ( resid  63 and name HA   )
       ( resid  66 and name HB*  )
       3.50 1.70 0.00 peak 167 volume   3.507 ppm1   4.609 ppm2   1.798

assign ( resid  63 and name HA   )
       ( resid  66 and name HB*  )
       5.50 3.70 0.00 peak 168 volume   2.359 ppm1   4.603 ppm2   2.032

assign ( resid  63 and name HA   )
       ( resid  63 and name HN   )
       6.00 4.20 0.00 peak 170 volume   2.472 ppm1   4.602 ppm2   6.813

assign ( resid  63 and name HA   )
       ( resid  30 and name HE%  )
       5.50 3.70 0.00 peak 171 volume   1.395 ppm1   4.595 ppm2   6.961

assign ( resid  63 and name HA   )
       ( resid  66 and name HN   )
       5.50 3.70 0.00 peak 172 volume   1.378 ppm1   4.614 ppm2   7.565

assign ( resid  70 and name HA   )
       ( resid  71 and name HN   )
       5.50 3.70 0.00 peak 173 volume   1.700 ppm1   4.328 ppm2   9.142

assign ( resid  68 and name HA   )
       ( resid  68 and name HD2# )
       3.70 1.90 0.00 peak 174 volume   7.854 ppm1   4.341 ppm2   0.673

assign ( resid  69 and name HA   )
       ( resid  69 and name HN   )
       6.00 4.20 0.00 peak 175 volume   3.261 ppm1   4.089 ppm2   8.395

assign ( resid  69 and name HA   )
       ( resid  70 and name HN   )
       5.50 3.70 0.00 peak 176 volume   1.998 ppm1   4.088 ppm2   7.736

assign ( resid  69 and name HA   )
       ( resid  69 and name HG*  )
       6.00 4.20 0.00 peak 177 volume   1.436 ppm1   4.091 ppm2   3.207

assign ( resid  69 and name HA   )
       ( resid  69 and name HG*  )
       3.40 1.60 0.00 peak 178 volume   7.733 ppm1   4.090 ppm2   1.961

assign ( resid  69 and name HA   )
       ( resid  69 and name HB2  )
       3.40 1.60 0.00 peak 179 volume   5.767 ppm1   4.090 ppm2   1.664

assign ( resid  69 and name HA   )
       ( resid  69 and name HB2  )
       3.40 1.60 0.00 peak 180 volume   5.767 ppm1   4.090 ppm2   1.664

assign ( resid  72 and name HA   )
       ( resid  74 and name HN   )
       5.50 3.70 0.00 peak 181 volume   4.442 ppm1   4.234 ppm2   7.750

assign ( resid  73 and name HA   )
       ( resid  73 and name HN   )
       4.00 2.20 0.00 peak 182 volume   3.846 ppm1   4.387 ppm2   7.690

assign ( resid  73 and name HA   )
       ( resid  73 and name HB*  )
       3.40 1.60 0.00 peak 183 volume  11.818 ppm1   4.387 ppm2   3.958

assign ( resid  74 and name HA   )
       ( resid  74 and name HB*  )
       4.00 2.20 0.00 peak 184 volume   4.893 ppm1   4.645 ppm2   3.155

assign ( resid  74 and name HA   )
       ( resid  74 and name HB*  )
       3.40 1.60 0.00 peak 185 volume   5.054 ppm1   4.652 ppm2   3.312

assign ( resid  74 and name HA   )
       ( resid  74 and name HD%  )
       4.00 2.20 0.00 peak 186 volume   4.029 ppm1   4.654 ppm2   7.393

assign ( resid  74 and name HA   )
       ( resid  74 and name HN   )
       6.00 4.20 0.00 peak 187 volume   2.653 ppm1   4.648 ppm2   7.715

assign ( resid  74 and name HA   )
       ( resid  75 and name HN   )
       3.50 1.70 0.00 peak 188 volume   3.814 ppm1   4.655 ppm2   7.951

assign ( resid  75 and name HA   )
       ( resid  75 and name HN   )
       4.00 2.20 0.00 peak 189 volume   3.945 ppm1   4.267 ppm2   7.950

assign ( resid  75 and name HA   )
       ( resid  76 and name HN   )
       5.50 3.70 0.00 peak 190 volume   1.551 ppm1   4.258 ppm2   8.142

assign ( resid  78 and name HA   )
       ( resid  78 and name HB1  )
       6.00 4.20 0.00 peak 191 volume   2.168 ppm1   4.258 ppm2   1.468

assign ( resid   9 and name HB1  )
       ( resid   9 and name HN   )
       6.00 4.20 0.00 peak 192 volume   2.207 ppm1   2.734 ppm2   8.353

assign ( resid  14 and name HB1  )
       ( resid  15 and name HN   )
       5.50 3.70 0.00 peak 193 volume   2.052 ppm1   2.723 ppm2   8.131

assign ( resid  14 and name HB2  )
       ( resid  15 and name HN   )
       5.50 3.70 0.00 peak 194 volume   1.615 ppm1   2.578 ppm2   8.132

assign ( resid  14 and name HB2  )
       ( resid  14 and name HN   )
       6.00 4.20 0.00 peak 195 volume   1.688 ppm1   2.589 ppm2   8.337

assign ( resid  69 and name HB1  )
       ( resid  69 and name HN   )
       4.00 2.20 0.00 peak 196 volume   4.249 ppm1   1.977 ppm2   8.394

assign ( resid  69 and name HB1  )
       ( resid  70 and name HN   )
       5.50 3.70 0.00 peak 197 volume   2.235 ppm1   1.972 ppm2   7.732

assign ( resid  69 and name HB1  )
       ( resid  69 and name HA   )
       4.00 2.20 0.00 peak 198 volume   4.158 ppm1   1.976 ppm2   4.081

assign ( resid  46 and name HB*  )
       ( resid  46 and name HN   )
       6.00 4.20 0.00 peak 199 volume   1.366 ppm1   1.450 ppm2   7.856

assign ( resid  46 and name HB*  )
       ( resid  46 and name HA   )
       6.00 4.20 0.00 peak 200 volume   1.779 ppm1   1.454 ppm2   4.085

assign ( resid  11 and name HB1  )
       ( resid  11 and name HD1  )
       3.40 1.60 0.00 peak 201 volume   7.259 ppm1   1.471 ppm2   1.873

assign ( resid  46 and name HB*  )
       ( resid  46 and name HB*  )
       3.40 1.60 0.00 peak 202 volume   6.705 ppm1   1.451 ppm2   1.673

assign ( resid  46 and name HB*  )
       ( resid  46 and name HG*  )
       6.00 4.20 0.00 peak 203 volume   1.246 ppm1   1.450 ppm2   1.090

assign ( resid  59 and name HB*  )
       ( resid  59 and name HN   )
       4.00 2.20 0.00 peak 204 volume   3.825 ppm1   2.857 ppm2   8.134

assign ( resid  59 and name HB*  )
       ( resid  59 and name HD2% )
       4.00 2.20 0.00 peak 205 volume   4.580 ppm1   2.853 ppm2   7.646

assign ( resid  59 and name HB*  )
       ( resid  59 and name HD2% )
       6.00 4.20 0.00 peak 206 volume   1.339 ppm1   2.857 ppm2   7.033

assign ( resid  13 and name HB2  )
       ( resid  13 and name HA   )
       3.40 1.60 0.00 peak 207 volume   6.579 ppm1   2.853 ppm2   4.768

assign ( resid  59 and name HB*  )
       ( resid  59 and name HA   )
       3.40 1.60 0.00 peak 208 volume   6.862 ppm1   2.859 ppm2   4.438

assign ( resid  16 and name HB2  )
       ( resid  17 and name HN   )
       5.50 3.70 0.00 peak 209 volume   1.241 ppm1   2.443 ppm2   9.158

assign ( resid  16 and name HB2  )
       ( resid  19 and name HN   )
       5.50 3.70 0.00 peak 210 volume   1.011 ppm1   2.434 ppm2   7.213

assign ( resid  16 and name HB2  )
       ( resid  16 and name HG*  )
       3.40 1.60 0.00 peak 211 volume   8.812 ppm1   2.443 ppm2   2.152

assign ( resid  16 and name HB2  )
       ( resid  16 and name HB1  )
       3.40 1.60 0.00 peak 212 volume  14.738 ppm1   2.443 ppm2   1.952

assign ( resid  16 and name HB2  )
       ( resid  18 and name HG1# )
       5.80 4.00 0.00 peak 213 volume   5.194 ppm1   2.444 ppm2   1.001

assign ( resid  16 and name HG*  )
       ( resid  16 and name HA   )
       4.00 2.20 0.00 peak 214 volume   3.797 ppm1   2.176 ppm2   4.571

assign ( resid  16 and name HG*  )
       ( resid  16 and name HB2  )
       3.40 1.60 0.00 peak 215 volume   6.288 ppm1   2.174 ppm2   2.436

assign ( resid  16 and name HG*  )
       ( resid  16 and name HB1  )
       3.40 1.60 0.00 peak 216 volume   8.057 ppm1   2.175 ppm2   1.973

assign ( resid  16 and name HG*  )
       ( resid  18 and name HG1# )
       5.80 4.00 0.00 peak 217 volume   3.290 ppm1   2.173 ppm2   0.994

assign ( resid  17 and name HB*  )
       ( resid  17 and name HN   )
       6.00 4.20 0.00 peak 218 volume   1.127 ppm1   3.326 ppm2   9.155

assign ( resid  17 and name HB*  )
       ( resid  18 and name HN   )
       5.50 3.70 0.00 peak 219 volume   1.056 ppm1   3.325 ppm2   8.270

assign ( resid  17 and name HB*  )
       ( resid  18 and name HN   )
       5.50 3.70 0.00 peak 220 volume   1.056 ppm1   3.325 ppm2   8.270

assign ( resid  34 and name HB*  )
       ( resid  34 and name HD%  )
       6.00 4.20 0.00 peak 221 volume   1.649 ppm1   3.322 ppm2   7.715

assign ( resid  17 and name HB*  )
       ( resid  17 and name HD%  )
       6.00 4.20 0.00 peak 222 volume   2.708 ppm1   3.327 ppm2   6.978

assign ( resid  18 and name HB   )
       ( resid  18 and name HN   )
       6.00 4.20 0.00 peak 223 volume   0.827 ppm1   2.298 ppm2   8.268

assign ( resid  18 and name HB   )
       ( resid  18 and name HA   )
       6.00 4.20 0.00 peak 224 volume   0.741 ppm1   2.292 ppm2   3.568

assign ( resid  18 and name HB   )
       ( resid  18 and name HG1# )
       6.30 4.50 0.00 peak 225 volume   1.097 ppm1   2.294 ppm2   1.020

assign ( resid  18 and name HB   )
       ( resid  18 and name HG2# )
       6.30 4.50 0.00 peak 226 volume   1.218 ppm1   2.292 ppm2   0.860

assign ( resid  18 and name HB   )
       ( resid  45 and name HD1# )
       5.80 4.00 0.00 peak 227 volume   0.508 ppm1   2.297 ppm2   0.517

assign ( resid  18 and name HG1# )
       ( resid  18 and name HN   )
       4.30 2.50 0.00 peak 228 volume   4.684 ppm1   1.028 ppm2   8.270

assign ( resid  18 and name HG1# )
       ( resid  19 and name HN   )
       5.80 4.00 0.00 peak 229 volume   2.736 ppm1   1.030 ppm2   7.223

assign ( resid  18 and name HG1# )
       ( resid  19 and name HA   )
       5.80 4.00 0.00 peak 230 volume   1.100 ppm1   1.033 ppm2   3.904

assign ( resid  18 and name HG1# )
       ( resid  18 and name HA   )
       6.30 4.50 0.00 peak 231 volume   2.270 ppm1   1.029 ppm2   3.564

assign ( resid  18 and name HG1# )
       ( resid  18 and name HB   )
       3.70 1.90 0.00 peak 232 volume   6.053 ppm1   1.029 ppm2   2.305

assign ( resid  18 and name HG1# )
       ( resid  16 and name HB1  )
       5.80 4.00 0.00 peak 233 volume   2.231 ppm1   1.027 ppm2   1.962

assign ( resid  18 and name HG1# )
       ( resid  45 and name HD1# )
       5.80 4.00 0.00 peak 234 volume   1.902 ppm1   1.029 ppm2   0.497

assign ( resid  18 and name HG2# )
       ( resid  18 and name HN   )
       6.30 4.50 0.00 peak 235 volume   2.523 ppm1   0.855 ppm2   8.273

assign ( resid  18 and name HG2# )
       ( resid  34 and name HD%  )
       3.80 2.00 0.00 peak 236 volume   4.021 ppm1   0.858 ppm2   7.704

assign ( resid  18 and name HG2# )
       ( resid  34 and name HE%  )
       5.80 4.00 0.00 peak 237 volume   3.193 ppm1   0.855 ppm2   6.961

assign ( resid  18 and name HG2# )
       ( resid  18 and name HA   )
       3.70 1.90 0.00 peak 238 volume   7.774 ppm1   0.854 ppm2   3.564

assign ( resid  18 and name HG2# )
       ( resid  18 and name HB   )
       3.70 1.90 0.00 peak 239 volume   8.665 ppm1   0.857 ppm2   2.291

assign ( resid  15 and name HB*  )
       ( resid  15 and name HN   )
       4.00 2.20 0.00 peak 240 volume   3.985 ppm1   1.597 ppm2   8.128

assign ( resid  20 and name HB*  )
       ( resid  20 and name HN   )
       6.00 4.20 0.00 peak 241 volume   3.088 ppm1   1.529 ppm2   7.089

assign ( resid  20 and name HG   )
       ( resid  20 and name HA   )
       6.00 4.20 0.00 peak 244 volume   2.217 ppm1   1.550 ppm2   3.944

assign ( resid  21 and name HB*  )
       ( resid  21 and name HN   )
       6.00 4.20 0.00 peak 245 volume   3.154 ppm1   2.250 ppm2   8.089

assign ( resid  21 and name HB*  )
       ( resid  21 and name HD%  )
       6.00 4.20 0.00 peak 246 volume   2.481 ppm1   2.251 ppm2   6.935

assign ( resid  21 and name HB*  )
       ( resid  21 and name HA   )
       6.00 4.20 0.00 peak 247 volume   2.225 ppm1   2.246 ppm2   3.791

assign ( resid  21 and name HB*  )
       ( resid  18 and name HA   )
       5.50 3.70 0.00 peak 248 volume   1.944 ppm1   2.250 ppm2   3.565

assign ( resid  21 and name HB*  )
       ( resid  21 and name HB*  )
       4.00 2.20 0.00 peak 249 volume   3.642 ppm1   2.253 ppm2   2.669

assign ( resid  22 and name HD1# )
       ( resid  22 and name HN   )
       6.30 4.50 0.00 peak 250 volume   1.736 ppm1   0.467 ppm2   7.940

assign ( resid  22 and name HD1# )
       ( resid  30 and name HD%  )
       5.80 4.00 0.00 peak 251 volume   1.240 ppm1   0.468 ppm2   7.334

assign ( resid  22 and name HD1# )
       ( resid  21 and name HD%  )
       3.20 1.40 0.00 peak 252 volume   5.415 ppm1   0.470 ppm2   6.959
       OR { 252 }
       ( resid  22 and name HD1# )
       ( resid  21 and name HD%  )
       OR { 252 }
       ( resid  22 and name HD1# )
       ( resid  34 and name HE%  )

assign ( resid  22 and name HD1# )
       ( resid  22 and name HA   )
       3.70 1.90 0.00 peak 253 volume   6.214 ppm1   0.469 ppm2   3.607

assign ( resid  22 and name HD1# )
       ( resid  22 and name HG   )
       3.70 1.90 0.00 peak 254 volume   5.046 ppm1   0.470 ppm2   1.808

assign ( resid  22 and name HD1# )
       ( resid  22 and name HG   )
       3.70 1.90 0.00 peak 255 volume   5.046 ppm1   0.470 ppm2   1.808

assign ( resid  22 and name HD1# )
       ( resid  67 and name HD1# )
       3.20 1.40 0.00 peak 256 volume   5.808 ppm1   0.470 ppm2   0.866

assign ( resid  22 and name HD2# )
       ( resid  22 and name HG   )
       3.70 1.90 0.00 peak 257 volume  10.053 ppm1   0.801 ppm2   1.840

assign ( resid  25 and name HB   )
       ( resid  25 and name HA   )
       3.40 1.60 0.00 peak 258 volume   5.620 ppm1   2.102 ppm2   4.524

assign ( resid  25 and name HB   )
       ( resid  25 and name HG2# )
       3.70 1.90 0.00 peak 259 volume   7.408 ppm1   2.101 ppm2   0.705

assign ( resid  25 and name HB   )
       ( resid  25 and name HD1# )
       4.30 2.50 0.00 peak 260 volume   4.347 ppm1   2.103 ppm2   0.403

assign ( resid  25 and name HG2# )
       ( resid  30 and name HE%  )
       5.80 4.00 0.00 peak 261 volume   1.037 ppm1   0.707 ppm2   6.948

assign ( resid  25 and name HG2# )
       ( resid  25 and name HN   )
       6.30 4.50 0.00 peak 262 volume   3.234 ppm1   0.706 ppm2   6.746

assign ( resid  25 and name HG2# )
       ( resid  25 and name HA   )
       3.70 1.90 0.00 peak 263 volume  10.340 ppm1   0.706 ppm2   4.526

assign ( resid  25 and name HG2# )
       ( resid  25 and name HB   )
       3.70 1.90 0.00 peak 264 volume  11.739 ppm1   0.707 ppm2   2.104

assign ( resid  25 and name HG2# )
       ( resid  22 and name HB*  )
       3.20 1.40 0.00 peak 265 volume   5.099 ppm1   0.707 ppm2   1.822
       OR { 265 }
       ( resid  25 and name HG2# )
       ( resid  22 and name HB*  )
       OR { 265 }
       ( resid  25 and name HG2# )
       ( resid  66 and name HB*  )

assign ( resid  25 and name HG2# )
       ( resid  60 and name HB*  )
       5.80 4.00 0.00 peak 266 volume   2.175 ppm1   0.707 ppm2   1.442
       OR { 266 }
       ( resid  25 and name HG2# )
       ( resid  60 and name HB*  )
       OR { 266 }
       ( resid  25 and name HG2# )
       ( resid  70 and name HB*  )

assign ( resid  25 and name HG2# )
       ( resid  25 and name HD1# )
       3.70 1.90 0.00 peak 267 volume  12.394 ppm1   0.706 ppm2   0.405

assign ( resid  25 and name HD1# )
       ( resid  30 and name HE%  )
       5.80 4.00 0.00 peak 268 volume   0.960 ppm1   0.410 ppm2   6.959
       OR { 268 }
       ( resid  25 and name HD1# )
       ( resid  30 and name HE%  )
       OR { 268 }
       ( resid  25 and name HD1# )
       ( resid  34 and name HE%  )
       OR { 268 }
       ( resid  25 and name HD1# )
       ( resid  21 and name HD%  )

assign ( resid  25 and name HD1# )
       ( resid  25 and name HB   )
       6.30 4.50 0.00 peak 269 volume   2.484 ppm1   0.411 ppm2   2.117

assign ( resid  25 and name HD1# )
       ( resid  70 and name HB*  )
       5.80 4.00 0.00 peak 270 volume   1.750 ppm1   0.410 ppm2   1.808
       OR { 270 }
       ( resid  25 and name HD1# )
       ( resid  70 and name HB*  )
       OR { 270 }
       ( resid  25 and name HD1# )
       ( resid  66 and name HB*  )
       OR { 270 }
       ( resid  25 and name HD1# )
       ( resid  22 and name HB*  )

assign ( resid  25 and name HD1# )
       ( resid  67 and name HG2# )
       5.80 4.00 0.00 peak 271 volume   2.158 ppm1   0.411 ppm2   1.171

assign ( resid  25 and name HD1# )
       ( resid  25 and name HG12 )
       6.30 4.50 0.00 peak 272 volume   2.362 ppm1   0.411 ppm2   0.974

assign ( resid  25 and name HD1# )
       ( resid  25 and name HG2# )
       4.30 2.50 0.00 peak 273 volume   4.365 ppm1   0.411 ppm2   0.711

assign ( resid  27 and name HB*  )
       ( resid  25 and name HD1# )
       5.80 4.00 0.00 peak 274 volume   2.393 ppm1   2.392 ppm2   0.456

assign ( resid  27 and name HB*  )
       ( resid  27 and name HB*  )
       6.00 4.20 0.00 peak 275 volume   3.250 ppm1   2.398 ppm2   3.517

assign ( resid  27 and name HB*  )
       ( resid  30 and name HD%  )
       5.50 3.70 0.00 peak 276 volume   1.627 ppm1   2.397 ppm2   7.333

assign ( resid  27 and name HB*  )
       ( resid  27 and name HN   )
       6.00 4.20 0.00 peak 277 volume   1.209 ppm1   2.387 ppm2   8.309

assign ( resid  27 and name HB*  )
       ( resid  27 and name HA   )
       6.00 4.20 0.00 peak 278 volume   1.044 ppm1   2.398 ppm2   5.194

assign ( resid  28 and name HG2# )
       ( resid  28 and name HN   )
       3.70 1.90 0.00 peak 279 volume   6.059 ppm1   1.268 ppm2   7.958

assign ( resid  28 and name HG2# )
       ( resid  23 and name HA   )
       3.20 1.40 0.00 peak 280 volume  11.112 ppm1   1.268 ppm2   3.934

assign ( resid  28 and name HG2# )
       ( resid  28 and name HA   )
       3.70 1.90 0.00 peak 281 volume   7.484 ppm1   1.267 ppm2   3.662

assign ( resid  28 and name HG2# )
       ( resid  23 and name HG*  )
       3.20 1.40 0.00 peak 282 volume   5.943 ppm1   1.267 ppm2   2.365

assign ( resid  48 and name HD1# )
       ( resid  34 and name HE%  )
       3.20 1.40 0.00 peak 283 volume   6.551 ppm1   1.045 ppm2   6.986

assign ( resid  48 and name HD1# )
       ( resid  48 and name HB*  )
       3.70 1.90 0.00 peak 284 volume   6.044 ppm1   1.046 ppm2   2.321

assign ( resid  48 and name HD1# )
       ( resid  48 and name HB*  )
       3.70 1.90 0.00 peak 285 volume   5.864 ppm1   1.046 ppm2   1.916

assign ( resid  29 and name HG*  )
       ( resid  29 and name HE2% )
       4.00 2.20 0.00 peak 286 volume   3.918 ppm1   1.683 ppm2   7.201

assign ( resid  29 and name HG*  )
       ( resid  29 and name HA   )
       6.00 4.20 0.00 peak 287 volume   2.498 ppm1   1.681 ppm2   4.221

assign ( resid  21 and name HB*  )
       ( resid  21 and name HN   )
       6.00 4.20 0.00 peak 288 volume   2.275 ppm1   2.667 ppm2   8.091

assign ( resid  30 and name HB*  )
       ( resid  30 and name HD%  )
       6.00 4.20 0.00 peak 289 volume   2.500 ppm1   2.626 ppm2   7.329

assign ( resid  30 and name HB*  )
       ( resid  30 and name HN   )
       6.00 4.20 0.00 peak 290 volume   1.571 ppm1   2.622 ppm2   7.061

assign ( resid  30 and name HB*  )
       ( resid  30 and name HA   )
       6.00 4.20 0.00 peak 291 volume   1.696 ppm1   2.625 ppm2   5.051

assign ( resid  30 and name HB*  )
       ( resid  30 and name HB*  )
       4.00 2.20 0.00 peak 292 volume   4.423 ppm1   2.630 ppm2   3.732

assign ( resid  21 and name HB*  )
       ( resid  18 and name HA   )
       5.50 3.70 0.00 peak 293 volume   1.772 ppm1   2.670 ppm2   3.572

assign ( resid  30 and name HB*  )
       ( resid  22 and name HD1# )
       5.80 4.00 0.00 peak 294 volume   1.505 ppm1   2.624 ppm2   0.458

assign ( resid  31 and name HB*  )
       ( resid  32 and name HN   )
       5.50 3.70 0.00 peak 295 volume   1.884 ppm1   2.026 ppm2   8.799

assign ( resid  31 and name HB*  )
       ( resid  31 and name HN   )
       6.00 4.20 0.00 peak 296 volume   3.227 ppm1   2.031 ppm2   7.833

assign ( resid  31 and name HB*  )
       ( resid  31 and name HA   )
       6.00 4.20 0.00 peak 297 volume   1.758 ppm1   2.031 ppm2   3.832

assign ( resid  31 and name HB*  )
       ( resid  31 and name HD1# )
       3.70 1.90 0.00 peak 298 volume   5.786 ppm1   2.030 ppm2   0.951

assign ( resid  31 and name HB*  )
       ( resid  22 and name HD1# )
       5.80 4.00 0.00 peak 299 volume   1.212 ppm1   2.028 ppm2   0.451

assign ( resid  32 and name HB*  )
       ( resid  31 and name HB*  )
       5.50 3.70 0.00 peak 300 volume   1.309 ppm1   2.721 ppm2   2.037

assign ( resid  32 and name HB*  )
       ( resid  36 and name HE2% )
       5.50 3.70 0.00 peak 301 volume   1.382 ppm1   2.721 ppm2   6.814

assign ( resid  32 and name HB*  )
       ( resid  32 and name HN   )
       3.40 1.60 0.00 peak 302 volume   7.431 ppm1   2.692 ppm2   8.797

assign ( resid  34 and name HB*  )
       ( resid  35 and name HN   )
       5.50 3.70 0.00 peak 303 volume   1.198 ppm1   3.369 ppm2   8.436

assign ( resid  34 and name HB*  )
       ( resid  34 and name HN   )
       6.00 4.20 0.00 peak 304 volume   2.227 ppm1   3.356 ppm2   8.124

assign ( resid  34 and name HB*  )
       ( resid  34 and name HD%  )
       6.00 4.20 0.00 peak 305 volume   1.871 ppm1   3.370 ppm2   7.703

assign ( resid  34 and name HB*  )
       ( resid  34 and name HA   )
       6.00 4.20 0.00 peak 306 volume   1.529 ppm1   3.354 ppm2   4.022

assign ( resid  35 and name HG2# )
       ( resid  36 and name HN   )
       5.80 4.00 0.00 peak 307 volume   2.613 ppm1   0.898 ppm2   8.665

assign ( resid  35 and name HG2# )
       ( resid  36 and name HN   )
       5.80 4.00 0.00 peak 308 volume   1.776 ppm1   0.947 ppm2   8.657

assign ( resid  35 and name HG2# )
       ( resid  35 and name HN   )
       6.30 4.50 0.00 peak 309 volume   1.914 ppm1   0.942 ppm2   8.440

assign ( resid  54 and name HG2# )
       ( resid  55 and name HN   )
       5.80 4.00 0.00 peak 310 volume   1.385 ppm1   0.899 ppm2   7.810

assign ( resid  35 and name HD1# )
       ( resid  36 and name HN   )
       5.80 4.00 0.00 peak 311 volume   1.412 ppm1   0.926 ppm2   8.662

assign ( resid  36 and name HB*  )
       ( resid  36 and name HA   )
       3.40 1.60 0.00 peak 312 volume  13.482 ppm1   2.274 ppm2   4.126

assign ( resid  36 and name HB*  )
       ( resid  33 and name HA   )
       2.90 1.10 0.00 peak 313 volume   5.685 ppm1   2.274 ppm2   4.350

assign ( resid  36 and name HB*  )
       ( resid  37 and name HN   )
       3.50 1.70 0.00 peak 314 volume   4.033 ppm1   2.275 ppm2   7.340

assign ( resid  36 and name HB*  )
       ( resid  36 and name HN   )
       3.40 1.60 0.00 peak 315 volume  12.264 ppm1   2.274 ppm2   8.656

assign ( resid  36 and name HG*  )
       ( resid  36 and name HN   )
       6.00 4.20 0.00 peak 316 volume   8.537 ppm1   2.581 ppm2   8.656

assign ( resid  36 and name HG*  )
       ( resid  36 and name HE2% )
       6.00 4.20 0.00 peak 317 volume   2.869 ppm1   2.582 ppm2   7.598

assign ( resid  36 and name HG*  )
       ( resid  37 and name HN   )
       5.50 3.70 0.00 peak 318 volume   1.749 ppm1   2.581 ppm2   7.342

assign ( resid  36 and name HG*  )
       ( resid  36 and name HE2% )
       6.00 4.20 0.00 peak 319 volume   1.767 ppm1   2.582 ppm2   6.857

assign ( resid  36 and name HG*  )
       ( resid  33 and name HA   )
       5.50 3.70 0.00 peak 320 volume   3.089 ppm1   2.581 ppm2   4.356

assign ( resid  36 and name HG*  )
       ( resid  36 and name HA   )
       3.40 1.60 0.00 peak 321 volume   9.929 ppm1   2.582 ppm2   4.126

assign ( resid  37 and name HB*  )
       ( resid  56 and name HD2# )
       5.80 4.00 0.00 peak 322 volume   3.038 ppm1   2.674 ppm2   0.398

assign ( resid  37 and name HB*  )
       ( resid  39 and name HD1# )
       5.80 4.00 0.00 peak 323 volume   1.596 ppm1   2.667 ppm2   0.635

assign ( resid  37 and name HB*  )
       ( resid  39 and name HB*  )
       5.50 3.70 0.00 peak 324 volume   1.175 ppm1   2.678 ppm2   1.528

assign ( resid  37 and name HB*  )
       ( resid  34 and name HA   )
       5.50 3.70 0.00 peak 325 volume   1.074 ppm1   2.670 ppm2   4.019

assign ( resid  37 and name HB*  )
       ( resid  37 and name HA   )
       4.00 2.20 0.00 peak 326 volume   4.284 ppm1   2.673 ppm2   4.560

assign ( resid  37 and name HB*  )
       ( resid  37 and name HB*  )
       3.40 1.60 0.00 peak 327 volume  16.285 ppm1   2.672 ppm2   3.030

assign ( resid  37 and name HB*  )
       ( resid  37 and name HN   )
       4.00 2.20 0.00 peak 328 volume   4.421 ppm1   2.672 ppm2   7.341

assign ( resid  37 and name HB*  )
       ( resid  38 and name HN   )
       5.50 3.70 0.00 peak 329 volume   1.319 ppm1   2.671 ppm2   8.173

assign ( resid  38 and name HB*  )
       ( resid  38 and name HN   )
       4.00 2.20 0.00 peak 330 volume   3.621 ppm1   2.772 ppm2   8.166

assign ( resid  38 and name HB*  )
       ( resid  38 and name HD2% )
       6.00 4.20 0.00 peak 331 volume   3.367 ppm1   2.774 ppm2   7.640

assign ( resid  38 and name HB*  )
       ( resid  38 and name HD2% )
       6.00 4.20 0.00 peak 332 volume   1.503 ppm1   2.775 ppm2   6.847

assign ( resid  38 and name HB*  )
       ( resid  38 and name HA   )
       3.40 1.60 0.00 peak 333 volume   7.301 ppm1   2.771 ppm2   4.274

assign ( resid  55 and name HB3  )
       ( resid  55 and name HA   )
       3.40 1.60 0.00 peak 334 volume  23.137 ppm1   1.526 ppm2   4.126

assign ( resid  39 and name HD1# )
       ( resid  39 and name HN   )
       6.30 4.50 0.00 peak 335 volume   1.546 ppm1   0.639 ppm2   8.215

assign ( resid  39 and name HD1# )
       ( resid  34 and name HD%  )
       5.80 4.00 0.00 peak 336 volume   1.494 ppm1   0.638 ppm2   7.699

assign ( resid  39 and name HD1# )
       ( resid  34 and name HE%  )
       5.80 4.00 0.00 peak 337 volume   1.078 ppm1   0.638 ppm2   6.997

assign ( resid  39 and name HD1# )
       ( resid  39 and name HA   )
       6.30 4.50 0.00 peak 338 volume   1.433 ppm1   0.640 ppm2   4.568

assign ( resid  39 and name HD1# )
       ( resid  34 and name HA   )
       5.80 4.00 0.00 peak 339 volume   1.683 ppm1   0.638 ppm2   4.024

assign ( resid  39 and name HD1# )
       ( resid  37 and name HB*  )
       5.80 4.00 0.00 peak 340 volume   1.595 ppm1   0.637 ppm2   3.035

assign ( resid  39 and name HD1# )
       ( resid  37 and name HB*  )
       5.80 4.00 0.00 peak 341 volume   1.295 ppm1   0.638 ppm2   2.676

assign ( resid  39 and name HD1# )
       ( resid  39 and name HB*  )
       3.70 1.90 0.00 peak 342 volume   8.170 ppm1   0.638 ppm2   1.529

assign ( resid  39 and name HD1# )
       ( resid  39 and name HG   )
       4.30 2.50 0.00 peak 343 volume   4.303 ppm1   0.638 ppm2   1.351

assign ( resid  39 and name HD1# )
       ( resid  56 and name HD2# )
       5.80 4.00 0.00 peak 344 volume   4.711 ppm1   0.637 ppm2   0.402

assign ( resid  39 and name HD1# )
       ( resid  56 and name HD1# )
       5.80 4.00 0.00 peak 345 volume   4.663 ppm1   0.637 ppm2   0.133

assign ( resid  39 and name HD2# )
       ( resid  34 and name HE%  )
       5.80 4.00 0.00 peak 346 volume   1.770 ppm1   0.761 ppm2   6.987

assign ( resid  39 and name HD2# )
       ( resid  39 and name HA   )
       3.70 1.90 0.00 peak 347 volume  10.730 ppm1   0.761 ppm2   4.562

assign ( resid  39 and name HD2# )
       ( resid  39 and name HB*  )
       3.70 1.90 0.00 peak 348 volume  10.063 ppm1   0.762 ppm2   1.507

assign ( resid  40 and name HB   )
       ( resid  40 and name HG2# )
       6.30 4.50 0.00 peak 349 volume  17.274 ppm1   2.350 ppm2   0.972

assign ( resid  40 and name HB   )
       ( resid  40 and name HN   )
       6.00 4.20 0.00 peak 350 volume   2.252 ppm1   2.354 ppm2   7.634

assign ( resid  40 and name HB   )
       ( resid  41 and name HN   )
       5.50 3.70 0.00 peak 351 volume   2.424 ppm1   2.348 ppm2   8.262

assign ( resid  41 and name HG2# )
       ( resid  42 and name HN   )
       5.80 4.00 0.00 peak 352 volume   1.717 ppm1   1.340 ppm2   8.804

assign ( resid  41 and name HG2# )
       ( resid  41 and name HB   )
       3.70 1.90 0.00 peak 353 volume   8.276 ppm1   1.339 ppm2   4.582

assign ( resid  43 and name HG*  )
       ( resid  43 and name HN   )
       4.00 2.20 0.00 peak 354 volume   4.234 ppm1   2.331 ppm2   7.900

assign ( resid  43 and name HG*  )
       ( resid  44 and name HN   )
       5.50 3.70 0.00 peak 355 volume   1.778 ppm1   2.332 ppm2   7.253

assign ( resid  43 and name HG*  )
       ( resid  43 and name HA   )
       3.40 1.60 0.00 peak 356 volume   5.817 ppm1   2.332 ppm2   3.826

assign ( resid  44 and name HG*  )
       ( resid  44 and name HN   )
       6.00 4.20 0.00 peak 357 volume   1.552 ppm1   2.291 ppm2   7.241

assign ( resid  44 and name HG*  )
       ( resid  44 and name HA   )
       6.00 4.20 0.00 peak 358 volume   2.947 ppm1   2.298 ppm2   4.229

assign ( resid  45 and name HB   )
       ( resid  45 and name HG2# )
       3.70 1.90 0.00 peak 361 volume   5.904 ppm1   1.716 ppm2   0.222

assign ( resid  45 and name HB   )
       ( resid  45 and name HD1# )
       6.30 4.50 0.00 peak 362 volume   2.251 ppm1   1.716 ppm2   0.522

assign ( resid  45 and name HB   )
       ( resid  42 and name HA   )
       5.50 3.70 0.00 peak 363 volume   2.124 ppm1   1.710 ppm2   2.875

assign ( resid  45 and name HB   )
       ( resid  45 and name HA   )
       6.00 4.20 0.00 peak 364 volume   1.689 ppm1   1.716 ppm2   3.636

assign ( resid  45 and name HB   )
       ( resid  46 and name HN   )
       5.50 3.70 0.00 peak 365 volume   1.532 ppm1   1.717 ppm2   7.855

assign ( resid  45 and name HB   )
       ( resid  45 and name HN   )
       4.00 2.20 0.00 peak 366 volume   4.416 ppm1   1.714 ppm2   8.027

assign ( resid  45 and name HD1# )
       ( resid  45 and name HN   )
       6.30 4.50 0.00 peak 367 volume   1.558 ppm1   0.524 ppm2   8.037

assign ( resid  45 and name HD1# )
       ( resid  17 and name HD%  )
       3.20 1.40 0.00 peak 368 volume   5.921 ppm1   0.522 ppm2   6.981
       OR { 368 }
       ( resid  45 and name HD1# )
       ( resid  17 and name HD%  )
       OR { 368 }
       ( resid  45 and name HD1# )
       ( resid  21 and name HD%  )

assign ( resid  45 and name HD1# )
       ( resid  45 and name HA   )
       4.30 2.50 0.00 peak 369 volume   4.009 ppm1   0.523 ppm2   3.631

assign ( resid  45 and name HD1# )
       ( resid  45 and name HB   )
       6.30 4.50 0.00 peak 370 volume   2.599 ppm1   0.524 ppm2   1.720

assign ( resid  45 and name HD1# )
       ( resid  67 and name HD1# )
       5.80 4.00 0.00 peak 371 volume   7.811 ppm1   0.523 ppm2   0.872

assign ( resid  46 and name HB*  )
       ( resid  47 and name HN   )
       5.50 3.70 0.00 peak 372 volume   0.985 ppm1   1.445 ppm2   6.982

assign ( resid  50 and name HB*  )
       ( resid  50 and name HA   )
       6.00 4.20 0.00 peak 373 volume   1.097 ppm1   1.439 ppm2   3.822

assign ( resid  46 and name HB*  )
       ( resid  46 and name HE*  )
       6.00 4.20 0.00 peak 374 volume   1.145 ppm1   1.444 ppm2   2.723

assign ( resid  46 and name HB*  )
       ( resid  46 and name HG*  )
       6.00 4.20 0.00 peak 375 volume   1.991 ppm1   1.443 ppm2   0.795

assign ( resid  46 and name HG*  )
       ( resid  46 and name HN   )
       6.00 4.20 0.00 peak 376 volume   1.411 ppm1   1.078 ppm2   7.850

assign ( resid  46 and name HG*  )
       ( resid  46 and name HE*  )
       6.00 4.20 0.00 peak 377 volume   1.423 ppm1   1.077 ppm2   2.734

assign ( resid  46 and name HE*  )
       ( resid  46 and name HB*  )
       3.40 1.60 0.00 peak 379 volume   8.161 ppm1   2.728 ppm2   1.474

assign ( resid  46 and name HE*  )
       ( resid  46 and name HG*  )
       6.00 4.20 0.00 peak 380 volume   2.397 ppm1   2.747 ppm2   1.072

assign ( resid  46 and name HE*  )
       ( resid  46 and name HG*  )
       6.00 4.20 0.00 peak 381 volume   2.134 ppm1   2.749 ppm2   0.805

assign ( resid  47 and name HB*  )
       ( resid  47 and name HA   )
       4.00 2.20 0.00 peak 382 volume   3.623 ppm1   2.654 ppm2   4.760

assign ( resid  47 and name HB*  )
       ( resid  47 and name HN   )
       4.00 2.20 0.00 peak 383 volume   3.590 ppm1   2.654 ppm2   6.984

assign ( resid  47 and name HB*  )
       ( resid  47 and name HD%  )
       4.00 2.20 0.00 peak 384 volume   4.244 ppm1   2.654 ppm2   7.274

assign ( resid  48 and name HD2# )
       ( resid  48 and name HN   )
       6.30 4.50 0.00 peak 385 volume   2.209 ppm1   0.916 ppm2   7.263

assign ( resid  20 and name HD1# )
       ( resid  17 and name HD%  )
       5.80 4.00 0.00 peak 386 volume   3.681 ppm1   0.913 ppm2   6.990

assign ( resid  48 and name HD2# )
       ( resid  49 and name HN   )
       5.80 4.00 0.00 peak 387 volume   2.389 ppm1   0.911 ppm2   6.842

assign ( resid  49 and name HB*  )
       ( resid  50 and name HN   )
       5.50 3.70 0.00 peak 388 volume   3.130 ppm1   2.786 ppm2   8.914

assign ( resid  49 and name HB*  )
       ( resid  49 and name HA   )
       3.40 1.60 0.00 peak 389 volume   5.671 ppm1   2.784 ppm2   4.690

assign ( resid  49 and name HB*  )
       ( resid  49 and name HB*  )
       3.40 1.60 0.00 peak 390 volume  11.923 ppm1   2.784 ppm2   3.161

assign ( resid  43 and name HB*  )
       ( resid  43 and name HN   )
       4.00 2.20 0.00 peak 391 volume   3.589 ppm1   1.955 ppm2   7.906

assign ( resid  43 and name HB*  )
       ( resid  44 and name HN   )
       5.50 3.70 0.00 peak 392 volume   1.367 ppm1   1.957 ppm2   7.247

assign ( resid  69 and name HB1  )
       ( resid  69 and name HG*  )
       6.00 4.20 0.00 peak 393 volume   3.193 ppm1   1.976 ppm2   3.206

assign ( resid  51 and name HB*  )
       ( resid  51 and name HA   )
       4.00 2.20 0.00 peak 394 volume   4.669 ppm1   2.598 ppm2   4.423

assign ( resid  53 and name HB*  )
       ( resid  53 and name HN   )
       6.00 4.20 0.00 peak 395 volume   1.421 ppm1   2.021 ppm2   7.555

assign ( resid  53 and name HB*  )
       ( resid  50 and name HA   )
       5.50 3.70 0.00 peak 396 volume   1.600 ppm1   2.019 ppm2   3.865

assign ( resid  53 and name HB*  )
       ( resid  53 and name HD1# )
       6.30 4.50 0.00 peak 397 volume   3.050 ppm1   2.022 ppm2   1.158

assign ( resid  53 and name HB*  )
       ( resid  53 and name HD2# )
       4.30 2.50 0.00 peak 398 volume   4.178 ppm1   2.022 ppm2   0.929

assign ( resid  53 and name HD2# )
       ( resid  53 and name HN   )
       6.30 4.50 0.00 peak 399 volume   2.464 ppm1   0.987 ppm2   7.552

assign ( resid  67 and name HB   )
       ( resid  68 and name HN   )
       5.50 3.70 0.00 peak 400 volume   1.189 ppm1   1.906 ppm2   8.581

assign ( resid  54 and name HB   )
       ( resid  54 and name HN   )
       4.00 2.20 0.00 peak 401 volume   4.800 ppm1   1.893 ppm2   8.334

assign ( resid  67 and name HB   )
       ( resid  67 and name HN   )
       6.00 4.20 0.00 peak 402 volume   2.558 ppm1   1.905 ppm2   8.128

assign ( resid  54 and name HB   )
       ( resid  55 and name HN   )
       3.50 1.70 0.00 peak 403 volume   3.836 ppm1   1.893 ppm2   7.807

assign ( resid  54 and name HB   )
       ( resid  51 and name HA   )
       5.50 3.70 0.00 peak 404 volume   2.797 ppm1   1.892 ppm2   4.420

assign ( resid  67 and name HB   )
       ( resid  64 and name HA   )
       5.50 3.70 0.00 peak 405 volume   1.482 ppm1   1.895 ppm2   3.809

assign ( resid  54 and name HB   )
       ( resid  54 and name HA   )
       6.00 4.20 0.00 peak 406 volume   2.785 ppm1   1.899 ppm2   3.522

assign ( resid  56 and name HB*  )
       ( resid  56 and name HA   )
       6.00 4.20 0.00 peak 407 volume   3.223 ppm1   1.712 ppm2   4.140

assign ( resid  56 and name HB*  )
       ( resid  56 and name HN   )
       4.00 2.20 0.00 peak 408 volume   3.750 ppm1   1.708 ppm2   7.814

assign ( resid  56 and name HB*  )
       ( resid  56 and name HD2# )
       6.30 4.50 0.00 peak 409 volume   2.342 ppm1   1.710 ppm2   0.402

assign ( resid  56 and name HB*  )
       ( resid  56 and name HD1# )
       6.30 4.50 0.00 peak 410 volume   3.400 ppm1   1.714 ppm2   0.141

assign ( resid  56 and name HD1# )
       ( resid  56 and name HN   )
       6.30 4.50 0.00 peak 411 volume   1.524 ppm1   0.133 ppm2   7.815

assign ( resid  56 and name HD1# )
       ( resid  34 and name HE%  )
       5.80 4.00 0.00 peak 412 volume   1.155 ppm1   0.133 ppm2   6.991

assign ( resid  56 and name HD1# )
       ( resid  56 and name HA   )
       6.30 4.50 0.00 peak 413 volume   1.414 ppm1   0.134 ppm2   4.144

assign ( resid  56 and name HD1# )
       ( resid  56 and name HB*  )
       3.70 1.90 0.00 peak 414 volume   7.639 ppm1   0.134 ppm2   1.718

assign ( resid  56 and name HD1# )
       ( resid  56 and name HG   )
       4.30 2.50 0.00 peak 415 volume   4.816 ppm1   0.133 ppm2   0.914

assign ( resid  56 and name HD1# )
       ( resid  39 and name HD1# )
       5.80 4.00 0.00 peak 416 volume   2.510 ppm1   0.132 ppm2   0.635

assign ( resid  56 and name HD1# )
       ( resid  56 and name HD2# )
       4.30 2.50 0.00 peak 417 volume   3.633 ppm1   0.135 ppm2   0.406

assign ( resid  56 and name HD2# )
       ( resid  56 and name HN   )
       6.30 4.50 0.00 peak 418 volume   1.504 ppm1   0.402 ppm2   7.815

assign ( resid  56 and name HD2# )
       ( resid  37 and name HB*  )
       5.80 4.00 0.00 peak 419 volume   1.574 ppm1   0.403 ppm2   3.032

assign ( resid  56 and name HD2# )
       ( resid  37 and name HB*  )
       5.80 4.00 0.00 peak 420 volume   2.295 ppm1   0.403 ppm2   2.673

assign ( resid  56 and name HD2# )
       ( resid  56 and name HB*  )
       3.70 1.90 0.00 peak 421 volume   6.368 ppm1   0.403 ppm2   1.718

assign ( resid  58 and name HB   )
       ( resid  58 and name HN   )
       6.00 4.20 0.00 peak 422 volume   2.125 ppm1   1.816 ppm2   8.082

assign ( resid  58 and name HB   )
       ( resid  58 and name HA   )
       6.00 4.20 0.00 peak 423 volume   1.699 ppm1   1.828 ppm2   3.909

assign ( resid  58 and name HB   )
       ( resid  58 and name HG1# )
       4.30 2.50 0.00 peak 424 volume   4.283 ppm1   1.821 ppm2   0.482

assign ( resid  58 and name HB   )
       ( resid  58 and name HG2# )
       4.30 2.50 0.00 peak 425 volume   3.872 ppm1   1.824 ppm2   0.199

assign ( resid  58 and name HG1# )
       ( resid  59 and name HN   )
       5.80 4.00 0.00 peak 426 volume   2.324 ppm1   0.485 ppm2   8.106

assign ( resid  58 and name HG1# )
       ( resid  30 and name HD%  )
       5.80 4.00 0.00 peak 427 volume   0.996 ppm1   0.485 ppm2   7.335

assign ( resid  58 and name HG1# )
       ( resid  30 and name HE%  )
       5.80 4.00 0.00 peak 428 volume   2.808 ppm1   0.486 ppm2   6.958

assign ( resid  58 and name HG1# )
       ( resid  58 and name HA   )
       3.70 1.90 0.00 peak 429 volume   5.518 ppm1   0.486 ppm2   3.909

assign ( resid  58 and name HG1# )
       ( resid  63 and name HB*  )
       5.80 4.00 0.00 peak 430 volume   1.699 ppm1   0.486 ppm2   2.202

assign ( resid  58 and name HG1# )
       ( resid  58 and name HG2# )
       3.70 1.90 0.00 peak 431 volume  10.985 ppm1   0.486 ppm2   0.201

assign ( resid  58 and name HG2# )
       ( resid  58 and name HN   )
       3.70 1.90 0.00 peak 432 volume   8.106 ppm1   0.202 ppm2   8.080

assign ( resid  58 and name HG2# )
       ( resid  30 and name HD%  )
       5.80 4.00 0.00 peak 433 volume   2.585 ppm1   0.208 ppm2   7.331

assign ( resid  58 and name HG2# )
       ( resid  30 and name HE%  )
       3.20 1.40 0.00 peak 434 volume   5.830 ppm1   0.208 ppm2   6.980

assign ( resid  58 and name HG2# )
       ( resid  58 and name HB   )
       3.70 1.90 0.00 peak 435 volume   9.716 ppm1   0.202 ppm2   1.817

assign ( resid  45 and name HG2# )
       ( resid  67 and name HG2# )
       3.20 1.40 0.00 peak 436 volume   5.061 ppm1   0.214 ppm2   1.148

assign ( resid  45 and name HG2# )
       ( resid  45 and name HG2# )
       3.70 1.90 0.00 peak 437 volume  16.797 ppm1   0.203 ppm2   0.483

assign ( resid  64 and name HB*  )
       ( resid  64 and name HG*  )
       6.00 4.20 0.00 peak 438 volume   2.626 ppm1   1.618 ppm2   2.214

assign ( resid  65 and name HB*  )
       ( resid  65 and name HN   )
       4.00 2.20 0.00 peak 439 volume   4.049 ppm1   1.846 ppm2   8.388

assign ( resid  65 and name HB*  )
       ( resid  66 and name HN   )
       5.50 3.70 0.00 peak 440 volume   2.065 ppm1   1.838 ppm2   7.565

assign ( resid  65 and name HB*  )
       ( resid  62 and name HA*  )
       5.50 3.70 0.00 peak 441 volume   1.154 ppm1   1.849 ppm2   3.810

assign ( resid  65 and name HB*  )
       ( resid  65 and name HG   )
       3.40 1.60 0.00 peak 442 volume  12.907 ppm1   1.843 ppm2   1.546

assign ( resid  65 and name HB*  )
       ( resid  65 and name HD1# )
       3.70 1.90 0.00 peak 443 volume  11.501 ppm1   1.834 ppm2   0.914

assign ( resid  65 and name HD1# )
       ( resid  65 and name HN   )
       6.30 4.50 0.00 peak 444 volume   2.528 ppm1   0.916 ppm2   8.388

assign ( resid  66 and name HB*  )
       ( resid  67 and name HN   )
       5.50 3.70 0.00 peak 445 volume   1.198 ppm1   2.021 ppm2   8.122

assign ( resid  66 and name HB*  )
       ( resid  66 and name HN   )
       6.00 4.20 0.00 peak 446 volume   2.946 ppm1   2.026 ppm2   7.564

assign ( resid  66 and name HB*  )
       ( resid  63 and name HA   )
       5.50 3.70 0.00 peak 447 volume   1.613 ppm1   2.020 ppm2   4.606

assign ( resid  66 and name HB*  )
       ( resid  66 and name HA   )
       6.00 4.20 0.00 peak 448 volume   2.496 ppm1   2.025 ppm2   4.002

assign ( resid  66 and name HB*  )
       ( resid  66 and name HE*  )
       6.00 4.20 0.00 peak 449 volume   1.523 ppm1   2.034 ppm2   2.997

assign ( resid  66 and name HG*  )
       ( resid  66 and name HN   )
       6.00 4.20 0.00 peak 450 volume   1.627 ppm1   1.506 ppm2   7.565

assign ( resid  66 and name HG*  )
       ( resid  66 and name HB*  )
       6.00 4.20 0.00 peak 451 volume   3.461 ppm1   1.508 ppm2   2.023

assign ( resid  66 and name HG*  )
       ( resid  66 and name HA   )
       6.00 4.20 0.00 peak 452 volume   2.993 ppm1   1.505 ppm2   4.001

assign ( resid  54 and name HB   )
       ( resid  55 and name HA   )
       5.50 3.70 0.00 peak 453 volume   2.016 ppm1   1.898 ppm2   4.164

assign ( resid  67 and name HD1# )
       ( resid  67 and name HN   )
       6.30 4.50 0.00 peak 454 volume   1.539 ppm1   0.874 ppm2   8.125

assign ( resid  67 and name HD1# )
       ( resid  30 and name HD%  )
       5.80 4.00 0.00 peak 455 volume   0.965 ppm1   0.872 ppm2   7.342

assign ( resid  67 and name HD1# )
       ( resid  34 and name HE%  )
       5.80 4.00 0.00 peak 456 volume   3.044 ppm1   0.877 ppm2   6.976

assign ( resid  67 and name HD1# )
       ( resid  64 and name HA   )
       5.80 4.00 0.00 peak 457 volume   1.821 ppm1   0.871 ppm2   3.811

assign ( resid  67 and name HD1# )
       ( resid  22 and name HD1# )
       3.20 1.40 0.00 peak 458 volume   5.619 ppm1   0.874 ppm2   0.479
       OR { 458 }
       ( resid  67 and name HD1# )
       ( resid  22 and name HD1# )
       OR { 458 }
       ( resid  67 and name HD1# )
       ( resid  58 and name HG1# )

assign ( resid  67 and name HD1# )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 459 volume   2.887 ppm1   0.872 ppm2   0.212

assign ( resid  48 and name HB*  )
       ( resid  48 and name HN   )
       6.00 4.20 0.00 peak 460 volume   2.553 ppm1   1.917 ppm2   7.277

assign ( resid  48 and name HB*  )
       ( resid  49 and name HN   )
       5.50 3.70 0.00 peak 461 volume   1.468 ppm1   1.913 ppm2   6.826

assign ( resid  69 and name HG*  )
       ( resid  69 and name HA   )
       6.00 4.20 0.00 peak 462 volume   2.525 ppm1   1.914 ppm2   4.052

assign ( resid  48 and name HB*  )
       ( resid  53 and name HD1# )
       3.80 2.00 0.00 peak 463 volume   7.165 ppm1   1.913 ppm2   1.190

assign ( resid  48 and name HB*  )
       ( resid  48 and name HD1# )
       6.30 4.50 0.00 peak 464 volume   4.510 ppm1   1.915 ppm2   1.046

assign ( resid  48 and name HB*  )
       ( resid  68 and name HD2# )
       5.80 4.00 0.00 peak 465 volume   2.222 ppm1   1.911 ppm2   0.671

assign ( resid  74 and name HB*  )
       ( resid  74 and name HN   )
       6.00 4.20 0.00 peak 466 volume   1.926 ppm1   3.158 ppm2   7.715

assign ( resid  74 and name HB*  )
       ( resid  74 and name HD%  )
       6.00 4.20 0.00 peak 467 volume   2.053 ppm1   3.163 ppm2   7.392

assign ( resid  74 and name HB*  )
       ( resid  74 and name HA   )
       6.00 4.20 0.00 peak 468 volume   2.899 ppm1   3.154 ppm2   4.649

assign ( resid  45 and name HD1# )
       ( resid  34 and name HD%  )
       5.80 4.00 0.00 peak 469 volume   2.022 ppm1   0.522 ppm2   7.703

assign ( resid  53 and name HD2# )
       ( resid  58 and name HG2# )
       5.80 4.00 0.00 peak 471 volume   8.188 ppm1   0.990 ppm2   0.175

assign ( resid  53 and name HD2# )
       ( resid  34 and name HE%  )
       5.80 4.00 0.00 peak 472 volume   7.925 ppm1   0.990 ppm2   6.981

assign ( resid  39 and name HD2# )
       ( resid  44 and name HG*  )
       3.80 2.00 0.00 peak 473 volume   4.764 ppm1   0.763 ppm2   2.281

assign ( resid  53 and name HD2# )
       ( resid  53 and name HB*  )
       3.70 1.90 0.00 peak 474 volume   9.337 ppm1   0.989 ppm2   2.042

assign ( resid  48 and name HD1# )
       ( resid  45 and name HG2# )
       3.80 2.00 0.00 peak 475 volume   4.820 ppm1   1.046 ppm2   0.521

assign ( resid  48 and name HD1# )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 476 volume   6.607 ppm1   1.045 ppm2   0.220

assign ( resid  61 and name HG2# )
       ( resid  62 and name HA*  )
       3.20 1.40 0.00 peak 477 volume   6.029 ppm1   0.898 ppm2   3.843

assign ( resid  35 and name HG2# )
       ( resid  35 and name HB   )
       3.70 1.90 0.00 peak 478 volume   6.288 ppm1   0.943 ppm2   2.090

assign ( resid  35 and name HG2# )
       ( resid  35 and name HA   )
       4.30 2.50 0.00 peak 479 volume   3.836 ppm1   0.942 ppm2   3.592

assign ( resid  17 and name HA   )
       ( resid  17 and name HN   )
       6.00 4.20 0.00 peak 480 volume   1.745 ppm1   4.054 ppm2   9.149

assign ( resid  17 and name HA   )
       ( resid  17 and name HD%  )
       6.00 4.20 0.00 peak 481 volume   2.016 ppm1   4.065 ppm2   6.977

assign ( resid  17 and name HA   )
       ( resid  17 and name HB*  )
       6.00 4.20 0.00 peak 482 volume   1.405 ppm1   4.066 ppm2   3.446

assign ( resid  17 and name HA   )
       ( resid  17 and name HB*  )
       6.00 4.20 0.00 peak 483 volume   1.158 ppm1   4.071 ppm2   3.338

assign ( resid  17 and name HA   )
       ( resid  20 and name HD1# )
       5.80 4.00 0.00 peak 484 volume   1.748 ppm1   4.070 ppm2   0.912

assign ( resid  71 and name HB1  )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 485 volume   1.411 ppm1   4.041 ppm2   0.228

assign ( resid  64 and name HA   )
       ( resid  64 and name HN   )
       6.00 4.20 0.00 peak 486 volume   1.509 ppm1   3.799 ppm2   7.790

assign ( resid  64 and name HA   )
       ( resid  64 and name HB*  )
       6.00 4.20 0.00 peak 487 volume   2.880 ppm1   3.800 ppm2   1.849

assign ( resid  64 and name HA   )
       ( resid  64 and name HB*  )
       6.00 4.20 0.00 peak 488 volume   1.852 ppm1   3.802 ppm2   1.618

assign ( resid  64 and name HA   )
       ( resid  53 and name HD1# )
       5.80 4.00 0.00 peak 489 volume   1.876 ppm1   3.791 ppm2   1.180

assign ( resid  64 and name HA   )
       ( resid  67 and name HD1# )
       3.80 2.00 0.00 peak 490 volume   4.444 ppm1   3.801 ppm2   0.908

assign ( resid  39 and name HD2# )
       ( resid  40 and name HN   )
       5.80 4.00 0.00 peak 491 volume   2.811 ppm1   0.761 ppm2   7.649

assign ( resid  39 and name HD2# )
       ( resid  44 and name HA   )
       5.80 4.00 0.00 peak 492 volume   1.715 ppm1   0.761 ppm2   4.236

assign ( resid  39 and name HD2# )
       ( resid  45 and name HA   )
       5.80 4.00 0.00 peak 493 volume   1.440 ppm1   0.762 ppm2   3.630

assign ( resid  39 and name HD2# )
       ( resid  56 and name HD1# )
       5.80 4.00 0.00 peak 494 volume   2.422 ppm1   0.762 ppm2   0.136

assign ( resid  71 and name HB1  )
       ( resid  71 and name HN   )
       6.00 4.20 0.00 peak 495 volume   0.921 ppm1   4.282 ppm2   9.143

assign ( resid  71 and name HB1  )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 496 volume   1.284 ppm1   4.280 ppm2   0.225

assign ( resid  71 and name HB1  )
       ( resid  21 and name HD%  )
       5.50 3.70 0.00 peak 497 volume   0.445 ppm1   4.287 ppm2   6.966

assign ( resid  48 and name HD1# )
       ( resid  48 and name HN   )
       6.30 4.50 0.00 peak 498 volume   2.499 ppm1   1.045 ppm2   7.280

assign ( resid  48 and name HD1# )
       ( resid  21 and name HE%  )
       5.80 4.00 0.00 peak 499 volume   0.789 ppm1   1.046 ppm2   7.413

assign ( resid  48 and name HD1# )
       ( resid  34 and name HD%  )
       5.80 4.00 0.00 peak 500 volume   0.911 ppm1   1.045 ppm2   7.702

assign ( resid  48 and name HD1# )
       ( resid  71 and name HB1  )
       5.80 4.00 0.00 peak 501 volume   1.530 ppm1   1.045 ppm2   4.287

assign ( resid  48 and name HD1# )
       ( resid  48 and name HA   )
       4.30 2.50 0.00 peak 502 volume   3.771 ppm1   1.045 ppm2   4.042

assign ( resid  48 and name HD1# )
       ( resid  45 and name HA   )
       5.80 4.00 0.00 peak 503 volume   3.177 ppm1   1.046 ppm2   3.637

assign ( resid  53 and name HD2# )
       ( resid  34 and name HD%  )
       5.80 4.00 0.00 peak 504 volume   1.368 ppm1   0.922 ppm2   7.700

assign ( resid  39 and name HD2# )
       ( resid  39 and name HN   )
       6.30 4.50 0.00 peak 505 volume   2.428 ppm1   0.761 ppm2   8.225

assign ( resid  39 and name HD1# )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 506 volume   0.828 ppm1   0.634 ppm2   0.253

assign ( resid  64 and name HB*  )
       ( resid  64 and name HN   )
       6.00 4.20 0.00 peak 508 volume   0.734 ppm1   1.623 ppm2   7.788

assign ( resid  64 and name HB*  )
       ( resid  65 and name HN   )
       5.50 3.70 0.00 peak 509 volume   0.883 ppm1   1.615 ppm2   8.384

assign ( resid  64 and name HB*  )
       ( resid  64 and name HA   )
       6.00 4.20 0.00 peak 510 volume   1.090 ppm1   1.607 ppm2   3.794

assign ( resid  45 and name HD1# )
       ( resid  45 and name HG2# )
       3.70 1.90 0.00 peak 511 volume   7.867 ppm1   0.522 ppm2   0.222

assign ( resid  45 and name HD1# )
       ( resid  71 and name HB1  )
       5.80 4.00 0.00 peak 512 volume   0.742 ppm1   0.524 ppm2   4.056

assign ( resid  45 and name HD1# )
       ( resid  42 and name HA   )
       5.80 4.00 0.00 peak 514 volume   0.731 ppm1   0.525 ppm2   2.888

assign ( resid  48 and name HD1# )
       ( resid  39 and name HD2# )
       5.80 4.00 0.00 peak 516 volume   3.169 ppm1   1.045 ppm2   0.762

assign ( resid  48 and name HD1# )
       ( resid  39 and name HD1# )
       3.80 2.00 0.00 peak 517 volume   4.188 ppm1   1.045 ppm2   0.664

assign ( resid  18 and name HG2# )
       ( resid  19 and name HN   )
       5.80 4.00 0.00 peak 518 volume   0.770 ppm1   0.857 ppm2   7.218

assign ( resid  18 and name HG2# )
       ( resid  45 and name HD1# )
       3.20 1.40 0.00 peak 519 volume  12.318 ppm1   0.857 ppm2   0.491

assign ( resid  18 and name HG2# )
       ( resid  42 and name HG*  )
       3.20 1.40 0.00 peak 520 volume  11.893 ppm1   0.890 ppm2   1.550
       OR { 520 }
       ( resid  18 and name HG2# )
       ( resid  42 and name HG*  )
       OR { 520 }
       ( resid  18 and name HG2# )
       ( resid  39 and name HB*  )

assign ( resid  40 and name HG1# )
       ( resid  41 and name HN   )
       5.80 4.00 0.00 peak 521 volume   2.960 ppm1   0.993 ppm2   8.231

assign ( resid  40 and name HG1# )
       ( resid  40 and name HN   )
       6.30 4.50 0.00 peak 522 volume   1.855 ppm1   0.992 ppm2   7.634

assign ( resid  40 and name HG1# )
       ( resid  40 and name HA   )
       3.70 1.90 0.00 peak 523 volume   6.424 ppm1   0.993 ppm2   4.569

assign ( resid  40 and name HG1# )
       ( resid  40 and name HB   )
       3.70 1.90 0.00 peak 524 volume   8.384 ppm1   0.993 ppm2   2.347

assign ( resid  68 and name HD2# )
       ( resid  68 and name HN   )
       6.30 4.50 0.00 peak 525 volume   2.341 ppm1   0.675 ppm2   8.582

assign ( resid  68 and name HD2# )
       ( resid  50 and name HN   )
       5.80 4.00 0.00 peak 526 volume   1.595 ppm1   0.677 ppm2   8.917

assign ( resid  68 and name HD2# )
       ( resid  49 and name HA   )
       3.20 1.40 0.00 peak 527 volume   6.438 ppm1   0.677 ppm2   4.694

assign ( resid  68 and name HD2# )
       ( resid  68 and name HA   )
       3.70 1.90 0.00 peak 528 volume  10.382 ppm1   0.677 ppm2   4.342

assign ( resid  68 and name HD2# )
       ( resid  68 and name HA   )
       3.70 1.90 0.00 peak 529 volume  10.382 ppm1   0.677 ppm2   4.342

assign ( resid  68 and name HD2# )
       ( resid  49 and name HB*  )
       5.80 4.00 0.00 peak 530 volume   1.315 ppm1   0.673 ppm2   3.157

assign ( resid  68 and name HD2# )
       ( resid  49 and name HB*  )
       5.80 4.00 0.00 peak 531 volume   1.129 ppm1   0.676 ppm2   2.782

assign ( resid  68 and name HD2# )
       ( resid  68 and name HB*  )
       3.70 1.90 0.00 peak 532 volume  11.391 ppm1   0.676 ppm2   1.826

assign ( resid  68 and name HD2# )
       ( resid  68 and name HB*  )
       3.70 1.90 0.00 peak 533 volume   7.125 ppm1   0.676 ppm2   1.490

assign ( resid  68 and name HD2# )
       ( resid  68 and name HA   )
       3.70 1.90 0.00 peak 534 volume  10.382 ppm1   0.677 ppm2   4.342

assign ( resid  56 and name HD1# )
       ( resid  53 and name HB*  )
       5.80 4.00 0.00 peak 535 volume   0.463 ppm1   0.134 ppm2   2.028

assign ( resid  56 and name HD1# )
       ( resid  37 and name HA   )
       5.80 4.00 0.00 peak 536 volume   0.396 ppm1   0.132 ppm2   4.579

assign ( resid  56 and name HD2# )
       ( resid  30 and name HD%  )
       5.80 4.00 0.00 peak 537 volume   0.683 ppm1   0.403 ppm2   7.335

assign ( resid  56 and name HD2# )
       ( resid  34 and name HE%  )
       5.80 4.00 0.00 peak 538 volume   0.930 ppm1   0.406 ppm2   6.991

assign ( resid  56 and name HD2# )
       ( resid  34 and name HN   )
       5.80 4.00 0.00 peak 539 volume   1.146 ppm1   0.404 ppm2   8.122

assign ( resid  56 and name HD2# )
       ( resid  56 and name HA   )
       3.70 1.90 0.00 peak 540 volume   8.519 ppm1   0.403 ppm2   4.142

assign ( resid  56 and name HD2# )
       ( resid  34 and name HA   )
       5.80 4.00 0.00 peak 541 volume   3.057 ppm1   0.403 ppm2   4.019

assign ( resid  34 and name HB*  )
       ( resid  35 and name HN   )
       5.50 3.70 0.00 peak 542 volume   1.060 ppm1   3.509 ppm2   8.434

assign ( resid  34 and name HB*  )
       ( resid  34 and name HD%  )
       6.00 4.20 0.00 peak 543 volume   1.883 ppm1   3.499 ppm2   7.699

assign ( resid  47 and name HB*  )
       ( resid  47 and name HA   )
       4.00 2.20 0.00 peak 544 volume   4.806 ppm1   3.447 ppm2   4.758

assign ( resid  47 and name HB*  )
       ( resid  47 and name HB*  )
       3.40 1.60 0.00 peak 545 volume  12.869 ppm1   3.448 ppm2   2.652

assign ( resid  34 and name HB*  )
       ( resid  48 and name HD2# )
       5.80 4.00 0.00 peak 546 volume   2.581 ppm1   3.504 ppm2   0.880
       OR { 546 }
       ( resid  34 and name HB*  )
       ( resid  48 and name HD2# )
       OR { 546 }
       ( resid  34 and name HB*  )
       ( resid  18 and name HG2# )

assign ( resid  34 and name HB*  )
       ( resid  22 and name HD1# )
       5.80 4.00 0.00 peak 547 volume   0.551 ppm1   3.352 ppm2   0.451

assign ( resid  34 and name HB*  )
       ( resid  22 and name HD1# )
       5.80 4.00 0.00 peak 548 volume   0.434 ppm1   3.477 ppm2   0.470

assign ( resid  71 and name HB1  )
       ( resid  21 and name HE%  )
       5.50 3.70 0.00 peak 549 volume   1.273 ppm1   4.043 ppm2   7.415

assign ( resid  71 and name HB1  )
       ( resid  74 and name HN   )
       5.50 3.70 0.00 peak 550 volume   0.923 ppm1   4.048 ppm2   7.742

assign ( resid  70 and name HA   )
       ( resid  70 and name HN   )
       6.00 4.20 0.00 peak 551 volume   3.426 ppm1   4.309 ppm2   7.704

assign ( resid  45 and name HD1# )
       ( resid  74 and name HE%  )
       5.80 4.00 0.00 peak 552 volume   0.618 ppm1   0.520 ppm2   7.278

assign ( resid  45 and name HD1# )
       ( resid  18 and name HN   )
       5.80 4.00 0.00 peak 553 volume   1.390 ppm1   0.524 ppm2   8.262

assign ( resid  48 and name HD2# )
       ( resid  48 and name HB*  )
       3.70 1.90 0.00 peak 555 volume   6.581 ppm1   0.919 ppm2   2.321

assign ( resid  53 and name HD2# )
       ( resid  64 and name HB*  )
       5.80 4.00 0.00 peak 556 volume  13.127 ppm1   0.931 ppm2   1.666

assign ( resid  34 and name HB*  )
       ( resid  31 and name HD2# )
       5.80 4.00 0.00 peak 559 volume   1.303 ppm1   3.359 ppm2   0.970

assign ( resid  34 and name HB*  )
       ( resid  67 and name HD1# )
       5.80 4.00 0.00 peak 560 volume   1.930 ppm1   3.366 ppm2   0.880

assign ( resid  48 and name HA   )
       ( resid  53 and name HD1# )
       5.80 4.00 0.00 peak 561 volume   2.751 ppm1   4.058 ppm2   1.186

assign ( resid  45 and name HD1# )
       ( resid  18 and name HG1# )
       5.80 4.00 0.00 peak 568 volume   7.879 ppm1   0.523 ppm2   1.056

assign ( resid  48 and name HD2# )
       ( resid  58 and name HG2# )
       5.80 4.00 0.00 peak 570 volume   2.233 ppm1   0.913 ppm2   0.173

assign ( resid  39 and name HD2# )
       ( resid  48 and name HD1# )
       3.20 1.40 0.00 peak 572 volume  14.076 ppm1   0.767 ppm2   1.057

! spectrum:  arofull-run21.xpk
! using intensity strong threshold of  5.00
! using intensity medium threshold of  3.50
!
! using    strong restraint of  2.90
! using    medium restraint of  3.50
! using      weak restraint of  5.50

assign ( resid  34 and name HD%  )
       ( resid  34 and name HA   )
       6.00 4.20 0.00 peak 0 volume   2.427 ppm1   7.692 ppm2   4.001

assign ( resid  34 and name HD%  )
       ( resid  34 and name HB*  )
       6.00 4.20 0.00 peak 1 volume   1.861 ppm1   7.692 ppm2   3.479

assign ( resid  34 and name HD%  )
       ( resid  34 and name HB*  )
       6.00 4.20 0.00 peak 2 volume   1.693 ppm1   7.692 ppm2   3.361

assign ( resid  34 and name HD%  )
       ( resid  22 and name HB*  )
       5.50 3.70 0.00 peak 3 volume   1.572 ppm1   7.690 ppm2   1.810

assign ( resid  34 and name HD%  )
       ( resid  18 and name HG1# )
       5.80 4.00 0.00 peak 4 volume   2.794 ppm1   7.692 ppm2   1.006

assign ( resid  34 and name HD%  )
       ( resid  18 and name HG2# )
       3.80 2.00 0.00 peak 5 volume   4.739 ppm1   7.693 ppm2   0.860

assign ( resid  34 and name HD%  )
       ( resid  22 and name HD2# )
       5.80 4.00 0.00 peak 6 volume   1.819 ppm1   7.692 ppm2   0.745

assign ( resid  34 and name HD%  )
       ( resid  22 and name HD1# )
       5.80 4.00 0.00 peak 7 volume   2.731 ppm1   7.692 ppm2   0.503

assign ( resid  34 and name HD%  )
       ( resid  56 and name HD1# )
       5.80 4.00 0.00 peak 8 volume   1.433 ppm1   7.693 ppm2   0.123

assign ( resid  74 and name HD%  )
       ( resid  74 and name HB*  )
       6.00 4.20 0.00 peak 9 volume   3.425 ppm1   7.379 ppm2   3.309

assign ( resid  74 and name HD%  )
       ( resid  74 and name HB*  )
       6.00 4.20 0.00 peak 10 volume   3.244 ppm1   7.379 ppm2   3.139

assign ( resid  74 and name HD%  )
       ( resid  74 and name HA   )
       3.40 1.60 0.00 peak 11 volume   5.596 ppm1   7.378 ppm2   4.627

assign ( resid  21 and name HE%  )
       ( resid  70 and name HA   )
       5.50 3.70 0.00 peak 12 volume   2.388 ppm1   7.381 ppm2   4.282
       OR { 12 }
       ( resid  21 and name HE%  )
       ( resid  70 and name HA   )
       OR { 12 }
       ( resid  74 and name HD%  )
       ( resid  75 and name HA   )
       OR { 12 }
       ( resid  21 and name HE%  )
       ( resid  71 and name HA   )

assign ( resid  74 and name HE%  )
       ( resid  17 and name HA   )
       5.50 3.70 0.00 peak 13 volume   2.026 ppm1   7.293 ppm2   4.035

assign ( resid  47 and name HD%  )
       ( resid  44 and name HA   )
       5.50 3.70 0.00 peak 14 volume   2.428 ppm1   7.259 ppm2   4.222

assign ( resid  47 and name HD%  )
       ( resid  47 and name HA   )
       3.40 1.60 0.00 peak 15 volume   8.262 ppm1   7.258 ppm2   4.744

assign ( resid  30 and name HD%  )
       ( resid  30 and name HA   )
       4.00 2.20 0.00 peak 16 volume   4.053 ppm1   7.322 ppm2   5.034

assign ( resid  30 and name HD%  )
       ( resid  27 and name HA   )
       5.50 3.70 0.00 peak 17 volume   1.563 ppm1   7.322 ppm2   5.167

assign ( resid  30 and name HE%  )
       ( resid  30 and name HA   )
       6.00 4.20 0.00 peak 18 volume   2.518 ppm1   6.948 ppm2   5.035

assign ( resid  30 and name HE%  )
       ( resid  27 and name HA   )
       5.50 3.70 0.00 peak 19 volume   1.668 ppm1   6.942 ppm2   5.167

assign ( resid  30 and name HD%  )
       ( resid  30 and name HB*  )
       6.00 4.20 0.00 peak 20 volume   1.960 ppm1   7.323 ppm2   3.710

assign ( resid  47 and name HD%  )
       ( resid  47 and name HB*  )
       3.40 1.60 0.00 peak 21 volume   5.410 ppm1   7.258 ppm2   3.434

assign ( resid  47 and name HD%  )
       ( resid  47 and name HB*  )
       3.40 1.60 0.00 peak 22 volume   5.678 ppm1   7.258 ppm2   2.637

assign ( resid  47 and name HD%  )
       ( resid  43 and name HG*  )
       5.50 3.70 0.00 peak 23 volume   1.793 ppm1   7.258 ppm2   2.305

assign ( resid  30 and name HD%  )
       ( resid  30 and name HB*  )
       6.00 4.20 0.00 peak 24 volume   2.169 ppm1   7.323 ppm2   2.617

assign ( resid  74 and name HD%  )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 25 volume   2.886 ppm1   7.380 ppm2   0.208

assign ( resid  30 and name HD%  )
       ( resid  58 and name HG2# )
       5.80 4.00 0.00 peak 26 volume   2.286 ppm1   7.312 ppm2   0.194

assign ( resid  30 and name HE%  )
       ( resid  58 and name HG2# )
       3.20 1.40 0.00 peak 27 volume   7.346 ppm1   6.956 ppm2   0.197

assign ( resid  17 and name HE%  )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 28 volume   3.204 ppm1   6.848 ppm2   0.209

assign ( resid  17 and name HE%  )
       ( resid  45 and name HD1# )
       5.80 4.00 0.00 peak 29 volume   3.262 ppm1   6.849 ppm2   0.504

assign ( resid  30 and name HD%  )
       ( resid  22 and name HD1# )
       3.80 2.00 0.00 peak 30 volume   3.518 ppm1   7.323 ppm2   0.450
       OR { 30 }
       ( resid  30 and name HD%  )
       ( resid  22 and name HD1# )
       OR { 30 }
       ( resid  30 and name HD%  )
       ( resid  58 and name HG1# )
       OR { 30 }
       ( resid  30 and name HD%  )
       ( resid  25 and name HD1# )

assign ( resid  47 and name HE%  )
       ( resid  47 and name HB*  )
       4.00 2.20 0.00 peak 31 volume   3.597 ppm1   6.842 ppm2   2.655

assign ( resid  74 and name HD%  )
       ( resid  70 and name HB*  )
       5.50 3.70 0.00 peak 32 volume   1.698 ppm1   7.381 ppm2   1.807
       OR { 32 }
       ( resid  74 and name HD%  )
       ( resid  70 and name HB*  )
       OR { 32 }
       ( resid  21 and name HE%  )
       ( resid  70 and name HB*  )

assign ( resid  17 and name HZ   )
       ( resid  45 and name HD1# )
       5.80 4.00 0.00 peak 33 volume   0.793 ppm1   6.553 ppm2   0.507

assign ( resid  17 and name HZ   )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 34 volume   0.994 ppm1   6.552 ppm2   0.209

assign ( resid  34 and name HD%  )
       ( resid  56 and name HB*  )
       5.50 3.70 0.00 peak 35 volume   0.914 ppm1   7.692 ppm2   1.704

assign ( resid  34 and name HD%  )
       ( resid  67 and name HG2# )
       5.80 4.00 0.00 peak 36 volume   0.852 ppm1   7.692 ppm2   1.129

assign ( resid  34 and name HD%  )
       ( resid  31 and name HA   )
       5.50 3.70 0.00 peak 37 volume   0.912 ppm1   7.692 ppm2   3.812

assign ( resid  47 and name HE%  )
       ( resid  47 and name HA   )
       4.00 2.20 0.00 peak 38 volume   3.865 ppm1   6.840 ppm2   4.743

assign ( resid  47 and name HE%  )
       ( resid  47 and name HB*  )
       6.00 4.20 0.00 peak 39 volume   3.156 ppm1   6.843 ppm2   3.427

assign ( resid  17 and name HE%  )
       ( resid  70 and name HB*  )
       5.50 3.70 0.00 peak 40 volume   3.801 ppm1   6.842 ppm2   1.457

assign ( resid  17 and name HE%  )
       ( resid  20 and name HD1# )
       5.80 4.00 0.00 peak 41 volume   5.154 ppm1   6.847 ppm2   0.894

assign ( resid  17 and name HD%  )
       ( resid  17 and name HA   )
       4.00 2.20 0.00 peak 42 volume   7.618 ppm1   6.961 ppm2   4.042

assign ( resid  30 and name HE%  )
       ( resid  58 and name HA   )
       3.50 1.70 0.00 peak 43 volume   4.750 ppm1   6.949 ppm2   3.899

assign ( resid  34 and name HE%  )
       ( resid  30 and name HB*  )
       5.50 3.70 0.00 peak 44 volume   2.975 ppm1   6.956 ppm2   3.777

assign ( resid  17 and name HD%  )
       ( resid  17 and name HB*  )
       4.00 2.20 0.00 peak 45 volume   4.357 ppm1   6.963 ppm2   3.409

assign ( resid  17 and name HD%  )
       ( resid  17 and name HB*  )
       4.00 2.20 0.00 peak 46 volume   3.761 ppm1   6.963 ppm2   3.315

assign ( resid  21 and name HD%  )
       ( resid  21 and name HB*  )
       4.00 2.20 0.00 peak 47 volume   3.790 ppm1   6.953 ppm2   2.660

assign ( resid  21 and name HD%  )
       ( resid  21 and name HB*  )
       6.00 4.20 0.00 peak 48 volume   2.813 ppm1   6.958 ppm2   2.275

assign ( resid  21 and name HD%  )
       ( resid  70 and name HB*  )
       5.50 3.70 0.00 peak 49 volume   5.934 ppm1   6.955 ppm2   1.798

assign ( resid  74 and name HD%  )
       ( resid  46 and name HB*  )
       5.50 3.70 0.00 peak 50 volume   2.360 ppm1   7.379 ppm2   1.438
       OR { 50 }
       ( resid  74 and name HD%  )
       ( resid  46 and name HB*  )
       OR { 50 }
       ( resid  21 and name HE%  )
       ( resid  70 and name HB*  )

assign ( resid  21 and name HE%  )
       ( resid  67 and name HG2# )
       5.80 4.00 0.00 peak 51 volume   2.445 ppm1   7.390 ppm2   1.130

assign ( resid  21 and name HE%  )
       ( resid  67 and name HD1# )
       5.80 4.00 0.00 peak 52 volume   3.114 ppm1   7.380 ppm2   0.865

assign ( resid  17 and name HZ   )
       ( resid  74 and name HB*  )
       5.50 3.70 0.00 peak 53 volume   0.415 ppm1   6.552 ppm2   3.312

assign ( resid  34 and name HD%  )
       ( resid  30 and name HB*  )
       5.50 3.70 0.00 peak 54 volume   0.609 ppm1   7.692 ppm2   2.619

assign ( resid  34 and name HD%  )
       ( resid  39 and name HB*  )
       5.50 3.70 0.00 peak 55 volume   0.506 ppm1   7.692 ppm2   1.512

assign ( resid  34 and name HD%  )
       ( resid  39 and name HG   )
       5.50 3.70 0.00 peak 56 volume   1.277 ppm1   7.693 ppm2   1.316

assign ( resid  34 and name HD%  )
       ( resid  30 and name HA   )
       5.50 3.70 0.00 peak 57 volume   0.693 ppm1   7.689 ppm2   5.035

assign ( resid  34 and name HD%  )
       ( resid  45 and name HG2# )
       5.80 4.00 0.00 peak 58 volume   1.101 ppm1   7.693 ppm2   0.196
       OR { 58 }
       ( resid  34 and name HD%  )
       ( resid  45 and name HG2# )
       OR { 58 }
       ( resid  57 and name HN   )
       ( resid  58 and name HG2# )

assign ( resid  34 and name HD%  )
       ( resid  39 and name HD1# )
       5.80 4.00 0.00 peak 59 volume   1.983 ppm1   7.692 ppm2   0.614

! spectrum:  aroaro-run21.xpk
! using intensity strong threshold of  5.00
! using intensity medium threshold of  3.50
!
! using    strong restraint of  2.90
! using    medium restraint of  3.50
! using      weak restraint of  5.50

assign ( resid  34 and name HD%  )
       ( resid  30 and name HD%  )
       5.50 3.70 0.00 peak 0 volume   1.110 ppm1   7.692 ppm2   7.324

assign ( resid  21 and name HD%  )
       ( resid  17 and name HZ   )
       5.50 3.70 0.00 peak 2 volume   2.070 ppm1   7.378 ppm2   6.552

assign ( resid  21 and name HD%  )
       ( resid  17 and name HE%  )
       5.50 3.70 0.00 peak 3 volume   2.524 ppm1   7.379 ppm2   6.855

assign ( resid  21 and name HE%  )
       ( resid  17 and name HZ   )
       5.50 3.70 0.00 peak 6 volume   0.979 ppm1   7.298 ppm2   6.553

assign ( resid  17 and name HZ   )
       ( resid  21 and name HE%  )
       5.50 3.70 0.00 peak 13 volume   0.967 ppm1   6.552 ppm2   7.296

assign ( resid  17 and name HZ   )
       ( resid  74 and name HD%  )
       5.50 3.70 0.00 peak 14 volume   1.715 ppm1   6.553 ppm2   7.377

assign ( resid  34 and name HE%  )
       ( resid  34 and name HD%  )
       3.40 1.60 0.00 peak 15 volume   8.888 ppm1   6.984 ppm2   7.693

assign ( resid  30 and name HD%  )
       ( resid  34 and name HD%  )
       5.50 3.70 0.00 peak 16 volume   1.050 ppm1   7.327 ppm2   7.691

assign ( resid  17 and name HE%  )
       ( resid  74 and name HD%  )
       5.50 3.70 0.00 peak 19 volume   3.488 ppm1   6.848 ppm2   7.380

assign ( resid  16 and name O ) ( resid  20 and name HN )  1.8 0.0 0.5 
assign ( resid  16 and name O ) ( resid  20 and name  N )  2.7 0.0 0.5 

assign ( resid  17 and name O ) ( resid  21 and name HN )  1.8 0.0 0.5 
assign ( resid  17 and name O ) ( resid  21 and name  N )  2.7 0.0 0.5 
 
assign ( resid  18 and name O ) ( resid  22 and name HN )  1.8 0.0 0.5 
assign ( resid  18 and name O ) ( resid  22 and name  N )  2.7 0.0 0.5 


assign ( resid  28 and name O ) ( resid  32 and name HN )  1.8 0.0 0.5 
assign ( resid  28 and name O ) ( resid  32 and name  N )  2.7 0.0 0.5 

assign ( resid  29 and name O ) ( resid  33 and name HN )  1.8 0.0 0.5 
assign ( resid  29 and name O ) ( resid  33 and name  N )  2.7 0.0 0.5 

assign ( resid  30 and name O ) ( resid  34 and name HN )  1.8 0.0 0.5 
assign ( resid  30 and name O ) ( resid  34 and name  N )  2.7 0.0 0.5 

assign ( resid  31 and name O ) ( resid  35 and name HN )  1.8 0.0 0.5 
assign ( resid  31 and name O ) ( resid  35 and name  N )  2.7 0.0 0.5 

assign ( resid  32 and name O ) ( resid  36 and name HN )  1.8 0.0 0.5 
assign ( resid  32 and name O ) ( resid  36 and name  N )  2.7 0.0 0.5 


assign ( resid  42 and name O ) ( resid  45 and name HN )  1.8 0.0 0.5 
assign ( resid  42 and name O ) ( resid  45 and name  N )  2.7 0.0 0.5 

assign ( resid  43 and name O ) ( resid  46 and name HN )  1.8 0.0 0.5 
assign ( resid  43 and name O ) ( resid  46 and name  N )  2.7 0.0 0.5 

assign ( resid  44 and name O ) ( resid  47 and name HN )  1.8 0.0 0.5 
assign ( resid  44 and name O ) ( resid  47 and name  N )  2.7 0.0 0.5 

assign ( resid  44 and name O ) ( resid  48 and name HN )  1.8 0.0 0.5 
assign ( resid  44 and name O ) ( resid  48 and name  N )  2.7 0.0 0.5 



assign ( resid  49 and name O ) ( resid  53 and name HN )  1.8 0.0 0.5 
assign ( resid  49 and name O ) ( resid  53 and name  N )  2.7 0.0 0.5 

assign ( resid  50 and name O ) ( resid  54 and name HN )  1.8 0.0 0.5 
assign ( resid  50 and name O ) ( resid  54 and name  N )  2.7 0.0 0.5 

assign ( resid  51 and name O ) ( resid  55 and name HN )  1.8 0.0 0.5 
assign ( resid  51 and name O ) ( resid  55 and name  N )  2.7 0.0 0.5 

assign ( resid  52 and name O ) ( resid  56 and name HN )  1.8 0.0 0.5 
assign ( resid  52 and name O ) ( resid  56 and name  N )  2.7 0.0 0.5 


assign ( resid  62 and name O ) ( resid  66 and name HN )  1.8 0.0 0.5 
assign ( resid  62 and name O ) ( resid  66 and name  N )  2.7 0.0 0.5 

assign ( resid  63 and name O ) ( resid  67 and name HN )  1.8 0.0 0.5 
assign ( resid  63 and name O ) ( resid  67 and name  N )  2.7 0.0 0.5 

assign ( resid  64 and name O ) ( resid  68 and name HN )  1.8 0.0 0.5 
assign ( resid  64 and name O ) ( resid  68 and name  N )  2.7 0.0 0.5 

assign ( resid  65 and name O ) ( resid  69 and name HN )  1.8 0.0 0.5 
assign ( resid  65 and name O ) ( resid  69 and name  N )  2.7 0.0 0.5 

assign ( resid  66 and name O ) ( resid  70 and name HN )  1.8 0.0 0.5 
assign ( resid  66 and name O ) ( resid  70 and name  N )  2.7 0.0 0.5 

assign ( resid  67 and name O ) ( resid  71 and name HN )  1.8 0.0 0.5 
assign ( resid  67 and name O ) ( resid  71 and name  N )  2.7 0.0 0.5 

assign ( resid  68 and name O ) ( resid  72 and name HN )  1.8 0.0 0.5 
assign ( resid  68 and name O ) ( resid  72 and name  N )  2.7 0.0 0.5 

assign ( resid  69 and name O ) ( resid  73 and name HN )  1.8 0.0 0.5 
assign ( resid  69 and name O ) ( resid  73 and name  N )  2.7 0.0 0.5 


hhFH Monaco/??s/??s?? v??Y)R*ch?Courier
 HelveticaConfidential????PhhF??
?FMPSRBBST?????4???L??t

  Entry H atom name         Submitted Coord H atom name
    1    HA   PRO  23           HA       PRO  23  91.141   4.561   0.519
    2   1HB   PRO  23          HB2       PRO  23  93.622   4.974   1.593
    3   2HB   PRO  23          HB1       PRO  23  92.167   5.832   2.135
    4   1HG   PRO  23          HG2       PRO  23  93.568   3.519   3.364
    5   2HG   PRO  23          HG1       PRO  23  92.795   4.912   4.136
    6   1HD   PRO  23          HD2       PRO  23  91.620   2.437   3.984
    7   2HD   PRO  23          HD1       PRO  23  90.698   3.953   4.074
    8    H    PHE  24           HN       PHE  24  92.713   4.389  -1.185
    9    HA   PHE  24           HA       PHE  24  93.343   1.790  -2.073
   10   1HB   PHE  24          HB2       PHE  24  93.314   3.745  -3.565
   11   2HB   PHE  24          HB1       PHE  24  94.753   4.378  -2.764
   12    HD1  PHE  24           HD1      PHE  24  96.920   3.597  -3.309
   13    HD2  PHE  24           HD2      PHE  24  93.462   1.512  -4.773
   14    HE1  PHE  24           HE1      PHE  24  98.372   2.219  -4.770
   15    HE2  PHE  24           HE2      PHE  24  94.915   0.133  -6.238
   16    HZ   PHE  24           HZ       PHE  24  97.375   0.487  -6.233
   17    H    VAL  25           HN       VAL  25  95.323   4.026  -0.130
   18    HA   VAL  25           HA       VAL  25  97.798   2.715  -0.322
   19    HB   VAL  25           HB       VAL  25  96.489   4.088   2.034
   20   1HG1  VAL  25          HG11      VAL  25  98.093   3.028   3.253
   21   2HG1  VAL  25          HG12      VAL  25  99.176   4.205   2.511
   22   3HG1  VAL  25          HG13      VAL  25  99.026   2.588   1.823
   23   1HG2  VAL  25          HG21      VAL  25  97.366   5.148  -0.303
   24   2HG2  VAL  25          HG22      VAL  25  98.869   5.165   0.618
   25   3HG2  VAL  25          HG23      VAL  25  97.449   6.010   1.234
   26    H    GLN  26           HN       GLN  26  95.115   2.006   1.932
   27    HA   GLN  26           HA       GLN  26  96.484  -0.266   3.092
   28   1HB   GLN  26          HB2       GLN  26  93.569   0.556   3.130
   29   2HB   GLN  26          HB1       GLN  26  94.242  -0.765   4.085
   30   1HG   GLN  26          HG2       GLN  26  95.789   0.800   5.187
   31   2HG   GLN  26          HG1       GLN  26  95.152   2.125   4.217
   32   1HE2  GLN  26          HE21      GLN  26  94.966   2.286   7.029
   33   2HE2  GLN  26          HE22      GLN  26  93.341   2.120   7.494
   34    H    LEU  27           HN       LEU  27  94.016   0.105   0.556
   35    HA   LEU  27           HA       LEU  27  93.477  -2.679   0.230
   36   1HB   LEU  27          HB2       LEU  27  92.036  -0.859  -0.634
   37   2HB   LEU  27          HB1       LEU  27  93.268  -0.479  -1.835
   38    HG   LEU  27           HG       LEU  27  93.085  -2.825  -2.698
   39   1HD1  LEU  27          HD11      LEU  27  91.271  -2.984  -0.373
   40   2HD1  LEU  27          HD12      LEU  27  92.161  -4.264  -1.197
   41   3HD1  LEU  27          HD13      LEU  27  90.628  -3.692  -1.855
   42   1HD2  LEU  27          HD21      LEU  27  91.156  -0.675  -2.901
   43   2HD2  LEU  27          HD22      LEU  27  90.363  -2.233  -3.130
   44   3HD2  LEU  27          HD23      LEU  27  91.723  -1.777  -4.156
   45    H    PHE  28           HN       PHE  28  95.760  -0.584  -1.609
   46    HA   PHE  28           HA       PHE  28  96.570  -2.761  -3.320
   47   1HB   PHE  28          HB2       PHE  28  97.853  -1.209  -4.369
   48   2HB   PHE  28          HB1       PHE  28  96.963  -0.063  -3.368
   49    HD1  PHE  28           HD1      PHE  28 100.185  -1.579  -4.035
   50    HD2  PHE  28           HD2      PHE  28  97.915   0.652  -1.180
   51    HE1  PHE  28           HE1      PHE  28 102.283  -0.909  -2.904
   52    HE2  PHE  28           HE2      PHE  28 100.007   1.331  -0.032
   53    HZ   PHE  28           HZ       PHE  28 102.198   0.548  -0.896
   54    H    LEU  29           HN       LEU  29  97.884  -1.409  -0.312
   55    HA   LEU  29           HA       LEU  29 100.237  -3.005  -0.205
   56   1HB   LEU  29          HB2       LEU  29  99.720  -1.062   1.293
   57   2HB   LEU  29          HB1       LEU  29  98.557  -2.073   2.145
   58    HG   LEU  29           HG       LEU  29 101.328  -3.139   1.777
   59   1HD1  LEU  29          HD11      LEU  29 101.806  -1.919   4.043
   60   2HD1  LEU  29          HD12      LEU  29 100.564  -0.796   3.489
   61   3HD1  LEU  29          HD13      LEU  29 102.019  -1.046   2.527
   62   1HD2  LEU  29          HD21      LEU  29 100.700  -4.546   3.441
   63   2HD2  LEU  29          HD22      LEU  29  99.062  -3.969   3.160
   64   3HD2  LEU  29          HD23      LEU  29 100.052  -3.232   4.418
   65    H    GLU  30           HN       GLU  30  96.899  -3.682   0.726
   66    HA   GLU  30           HA       GLU  30  97.281  -6.079   2.169
   67   1HB   GLU  30          HB2       GLU  30  95.095  -4.892   1.887
   68   2HB   GLU  30          HB1       GLU  30  95.027  -5.491   0.229
   69   1HG   GLU  30          HG2       GLU  30  95.165  -7.822   1.099
   70   2HG   GLU  30          HG1       GLU  30  95.121  -7.184   2.743
   71    H    GLU  31           HN       GLU  31  97.441  -5.462  -1.279
   72    HA   GLU  31           HA       GLU  31  97.184  -8.101  -2.266
   73   1HB   GLU  31          HB2       GLU  31  98.920  -5.822  -3.239
   74   2HB   GLU  31          HB1       GLU  31  98.601  -7.288  -4.166
   75   1HG   GLU  31          HG2       GLU  31  96.166  -6.799  -4.047
   76   2HG   GLU  31          HG1       GLU  31  96.527  -5.302  -3.187
   77    H    ILE  32           HN       ILE  32  99.905  -6.509  -0.682
   78    HA   ILE  32           HA       ILE  32 101.960  -8.340  -1.372
   79    HB   ILE  32           HB       ILE  32 101.545  -6.871   1.251
   80   1HG1  ILE  32          HG12      ILE  32 103.208  -6.130  -1.179
   81   2HG1  ILE  32          HG11      ILE  32 101.619  -5.452  -0.826
   82   1HG2  ILE  32          HG21      ILE  32 103.233  -8.355   1.794
   83   2HG2  ILE  32          HG22      ILE  32 104.204  -7.098   1.030
   84   3HG2  ILE  32          HG23      ILE  32 103.753  -8.538   0.120
   85   1HD1  ILE  32          HD11      ILE  32 102.845  -3.855   0.249
   86   2HD1  ILE  32          HD12      ILE  32 104.232  -4.919   0.468
   87   3HD1  ILE  32          HD13      ILE  32 102.850  -5.035   1.557
   88    H    GLY  33           HN       GLY  33  99.301  -8.580   0.892
   89   1HA   GLY  33          HA2       GLY  33  98.409 -10.748   1.533
   90   2HA   GLY  33          HA1       GLY  33 100.021 -11.433   1.330
   91    H    CYS  34           HN       CYS  34 100.703  -8.657   2.841
   92    HA   CYS  34           HA       CYS  34 100.167  -9.757   5.574
   93   1HB   CYS  34          HB2       CYS  34 102.549 -10.109   4.817
   94   2HB   CYS  34          HB1       CYS  34 102.711  -8.358   4.720
   95    HG   CYS  34           HG       CYS  34 103.430  -8.808   7.115
   96    H    THR  35           HN       THR  35  98.790  -8.319   6.500
   97    HA   THR  35           HA       THR  35  98.657  -5.542   5.672
   98    HB   THR  35           HB       THR  35  96.976  -5.310   7.426
   99    HG1  THR  35           HG1      THR  35  97.664  -6.413   9.127
  100   1HG2  THR  35          HG21      THR  35  96.598  -8.075   6.288
  101   2HG2  THR  35          HG22      THR  35  96.556  -6.647   5.253
  102   3HG2  THR  35          HG23      THR  35  95.387  -6.823   6.561
  103    H    GLN  36           HN       GLN  36 100.632  -7.267   7.885
  104    HA   GLN  36           HA       GLN  36 101.070  -5.445   9.967
  105   1HB   GLN  36          HB2       GLN  36 102.189  -7.690   9.697
  106   2HB   GLN  36          HB1       GLN  36 103.261  -6.950   8.507
  107   1HG   GLN  36          HG2       GLN  36 103.943  -5.274  10.240
  108   2HG   GLN  36          HG1       GLN  36 102.976  -6.161  11.420
  109   1HE2  GLN  36          HE21      GLN  36 104.018  -8.560   9.446
  110   2HE2  GLN  36          HE22      GLN  36 105.475  -8.974  10.212
  111    H    TYR  37           HN       TYR  37 102.345  -5.379   6.650
  112    HA   TYR  37           HA       TYR  37 104.046  -3.103   7.042
  113   1HB   TYR  37          HB2       TYR  37 102.631  -4.045   4.527
  114   2HB   TYR  37          HB1       TYR  37 103.948  -2.871   4.577
  115    HD1  TYR  37           HD1      TYR  37 106.031  -3.704   6.073
  116    HD2  TYR  37           HD2      TYR  37 103.223  -6.250   4.064
  117    HE1  TYR  37           HE1      TYR  37 107.685  -5.543   6.101
  118    HE2  TYR  37           HE2      TYR  37 104.880  -8.100   4.096
  119    HH   TYR  37           HH       TYR  37 108.101  -7.645   5.571
  120    H    LEU  38           HN       LEU  38 100.601  -3.491   6.469
  121    HA   LEU  38           HA       LEU  38  99.942  -0.848   5.683
  122   1HB   LEU  38          HB2       LEU  38  98.373  -2.871   5.920
  123   2HB   LEU  38          HB1       LEU  38  98.335  -2.515   7.642
  124    HG   LEU  38           HG       LEU  38  97.739  -0.311   5.691
  125   1HD1  LEU  38          HD11      LEU  38  95.254  -1.172   6.187
  126   2HD1  LEU  38          HD12      LEU  38  96.082  -2.727   6.259
  127   3HD1  LEU  38          HD13      LEU  38  96.174  -1.748   4.796
  128   1HD2  LEU  38          HD21      LEU  38  96.131   0.264   7.586
  129   2HD2  LEU  38          HD22      LEU  38  97.839   0.349   8.004
  130   3HD2  LEU  38          HD23      LEU  38  96.875  -1.039   8.509
  131    H    ASP  39           HN       ASP  39 100.527  -2.289   8.865
  132    HA   ASP  39           HA       ASP  39  99.976   0.051  10.421
  133   1HB   ASP  39          HB2       ASP  39 101.866  -2.267  10.935
  134   2HB   ASP  39          HB1       ASP  39 101.449  -1.042  12.134
  135    H    SER  40           HN       SER  40 102.860  -1.116   8.735
  136    HA   SER  40           HA       SER  40 104.740   0.737   9.760
  137   1HB   SER  40          HB2       SER  40 104.632  -0.267   6.904
  138   2HB   SER  40          HB1       SER  40 106.056   0.233   7.806
  139    HG   SER  40           HG       SER  40 105.428  -2.136   7.624
  140    H    PHE  41           HN       PHE  41 102.406   1.058   7.089
  141    HA   PHE  41           HA       PHE  41 103.286   3.663   6.255
  142   1HB   PHE  41          HB2       PHE  41 100.783   2.055   5.883
  143   2HB   PHE  41          HB1       PHE  41 100.792   3.760   5.425
  144    HD1  PHE  41           HD1      PHE  41 102.750   0.592   4.998
  145    HD2  PHE  41           HD2      PHE  41 101.688   4.422   3.369
  146    HE1  PHE  41           HE1      PHE  41 103.973   0.047   2.910
  147    HE2  PHE  41           HE2      PHE  41 102.904   3.873   1.282
  148    HZ   PHE  41           HZ       PHE  41 104.048   1.689   1.053
  149    H    ILE  42           HN       ILE  42 100.890   2.578   8.640
  150    HA   ILE  42           HA       ILE  42  99.825   5.152   9.258
  151    HB   ILE  42           HB       ILE  42 100.232   2.827  11.167
  152   1HG1  ILE  42          HG12      ILE  42  99.046   1.968   9.260
  153   2HG1  ILE  42          HG11      ILE  42  97.838   2.285  10.503
  154   1HG2  ILE  42          HG21      ILE  42  98.234   5.108  11.131
  155   2HG2  ILE  42          HG22      ILE  42  99.599   4.955  12.237
  156   3HG2  ILE  42          HG23      ILE  42  98.271   3.798  12.311
  157   1HD1  ILE  42          HD11      ILE  42  97.610   4.617   9.375
  158   2HD1  ILE  42          HD12      ILE  42  96.880   3.227   8.572
  159   3HD1  ILE  42          HD13      ILE  42  98.424   3.862   8.003
  160    H    GLN  43           HN       GLN  43 102.724   3.461  10.351
  161    HA   GLN  43           HA       GLN  43 103.450   5.140  12.510
  162   1HB   GLN  43          HB2       GLN  43 104.584   2.990  11.772
  163   2HB   GLN  43          HB1       GLN  43 105.377   3.930  10.510
  164   1HG   GLN  43          HG2       GLN  43 106.306   5.438  12.267
  165   2HG   GLN  43          HG1       GLN  43 105.593   4.393  13.498
  166   1HE2  GLN  43          HE21      GLN  43 106.647   2.388  13.962
  167   2HE2  GLN  43          HE22      GLN  43 108.099   1.914  13.222
  168    H    CYS  44           HN       CYS  44 103.982   5.522   9.021
  169    HA   CYS  44           HA       CYS  44 105.327   8.116   9.463
  170   1HB   CYS  44          HB2       CYS  44 104.687   6.532   6.963
  171   2HB   CYS  44          HB1       CYS  44 105.444   8.124   6.934
  172    HG   CYS  44           HG       CYS  44 107.418   6.466   7.016
  173    H    ASN  45           HN       ASN  45 102.184   6.953   9.150
  174    HA   ASN  45           HA       ASN  45 100.129   8.024   8.814
  175   1HB   ASN  45          HB2       ASN  45 101.170   9.594  10.505
  176   2HB   ASN  45          HB1       ASN  45 101.707  10.589   9.152
  177   1HD2  ASN  45          HD21      ASN  45  98.700   9.140  10.511
  178   2HD2  ASN  45          HD22      ASN  45  97.683  10.390   9.979
  179    H    LEU  46           HN       LEU  46 101.371   7.250   6.485
  180    HA   LEU  46           HA       LEU  46 101.295   9.581   4.646
  181   1HB   LEU  46          HB2       LEU  46 103.123   7.843   4.502
  182   2HB   LEU  46          HB1       LEU  46 101.892   6.675   4.023
  183    HG   LEU  46           HG       LEU  46 101.269   8.456   2.212
  184   1HD1  LEU  46          HD11      LEU  46 102.715  10.171   1.829
  185   2HD1  LEU  46          HD12      LEU  46 104.130   9.170   2.159
  186   3HD1  LEU  46          HD13      LEU  46 103.229   9.890   3.492
  187   1HD2  LEU  46          HD21      LEU  46 103.245   7.539   0.792
  188   2HD2  LEU  46          HD22      LEU  46 102.099   6.380   1.466
  189   3HD2  LEU  46          HD23      LEU  46 103.663   6.627   2.242
  190    H    VAL  47           HN       VAL  47  99.428  10.035   3.573
  191    HA   VAL  47           HA       VAL  47  97.440   7.821   3.231
  192    HB   VAL  47           HB       VAL  47  96.228  10.440   3.166
  193   1HG1  VAL  47          HG11      VAL  47  95.986   8.078   5.055
  194   2HG1  VAL  47          HG12      VAL  47  95.051   8.319   3.580
  195   3HG1  VAL  47          HG13      VAL  47  94.841   9.415   4.946
  196   1HG2  VAL  47          HG21      VAL  47  96.617  11.004   5.563
  197   2HG2  VAL  47          HG22      VAL  47  98.093  11.123   4.606
  198   3HG2  VAL  47          HG23      VAL  47  97.828   9.723   5.646
  199    H    THR  48           HN       THR  48  99.392  10.125   1.657
  200    HA   THR  48           HA       THR  48  97.619  10.533  -0.634
  201    HB   THR  48           HB       THR  48 100.583  11.062  -0.318
  202    HG1  THR  48           HG1      THR  48  98.329  12.323   0.552
  203   1HG2  THR  48          HG21      THR  48 100.106  11.041  -2.643
  204   2HG2  THR  48          HG22      THR  48 100.036  12.742  -2.182
  205   3HG2  THR  48          HG23      THR  48  98.545  11.826  -2.407
  206    H    GLU  49           HN       GLU  49  97.463   9.228  -2.390
  207    HA   GLU  49           HA       GLU  49  98.759   6.661  -2.450
  208   1HB   GLU  49          HB2       GLU  49  97.281   8.186  -4.617
  209   2HB   GLU  49          HB1       GLU  49  97.708   6.476  -4.693
  210   1HG   GLU  49          HG2       GLU  49  96.372   6.049  -2.662
  211   2HG   GLU  49          HG1       GLU  49  95.936   7.757  -2.592
  212    H    GLU  50           HN       GLU  50  99.360   9.725  -4.145
  213    HA   GLU  50           HA       GLU  50 101.318   8.738  -5.974
  214   1HB   GLU  50          HB2       GLU  50 100.224  10.977  -6.134
  215   2HB   GLU  50          HB1       GLU  50 101.176  11.504  -4.745
  216   1HG   GLU  50          HG2       GLU  50 103.256  10.944  -6.004
  217   2HG   GLU  50          HG1       GLU  50 102.265  10.543  -7.406
  218    H    GLU  51           HN       GLU  51 101.588   9.905  -2.646
  219    HA   GLU  51           HA       GLU  51 104.423  10.050  -2.541
  220   1HB   GLU  51          HB2       GLU  51 102.374   9.476  -0.391
  221   2HB   GLU  51          HB1       GLU  51 104.091   9.710  -0.057
  222   1HG   GLU  51          HG2       GLU  51 102.356  11.716  -1.528
  223   2HG   GLU  51          HG1       GLU  51 102.746  11.815   0.191
  224    H    ILE  52           HN       ILE  52 102.251   7.277  -2.342
  225    HA   ILE  52           HA       ILE  52 103.973   5.398  -1.147
  226    HB   ILE  52           HB       ILE  52 102.135   4.967  -3.530
  227   1HG1  ILE  52          HG12      ILE  52 101.616   4.647  -0.557
  228   2HG1  ILE  52          HG11      ILE  52 101.053   6.005  -1.533
  229   1HG2  ILE  52          HG21      ILE  52 103.818   3.129  -3.000
  230   2HG2  ILE  52          HG22      ILE  52 102.125   2.645  -2.921
  231   3HG2  ILE  52          HG23      ILE  52 103.021   2.966  -1.436
  232   1HD1  ILE  52          HD11      ILE  52 100.027   4.153  -3.065
  233   2HD1  ILE  52          HD12      ILE  52  99.201   4.572  -1.564
  234   3HD1  ILE  52          HD13      ILE  52 100.203   3.123  -1.644
  235    H    LYS  53           HN       LYS  53 103.808   6.433  -4.564
  236    HA   LYS  53           HA       LYS  53 106.012   4.816  -5.457
  237   1HB   LYS  53          HB2       LYS  53 104.944   7.453  -6.521
  238   2HB   LYS  53          HB1       LYS  53 106.090   6.415  -7.370
  239   1HG   LYS  53          HG2       LYS  53 104.425   4.563  -7.281
  240   2HG   LYS  53          HG1       LYS  53 103.272   5.675  -6.542
  241   1HD   LYS  53          HD2       LYS  53 103.506   7.170  -8.533
  242   2HD   LYS  53          HD1       LYS  53 104.534   5.949  -9.284
  243   1HE   LYS  53          HE2       LYS  53 102.687   4.912 -10.035
  244   2HE   LYS  53          HE1       LYS  53 102.229   4.595  -8.362
  245   1HZ   LYS  53          HZ1       LYS  53 100.447   5.797  -9.129
  246   2HZ   LYS  53          HZ2       LYS  53 101.393   6.790 -10.131
  247   3HZ   LYS  53          HZ3       LYS  53 101.397   7.026  -8.449
  248    H    TYR  54           HN       TYR  54 105.744   7.982  -3.974
  249    HA   TYR  54           HA       TYR  54 108.431   8.874  -4.390
  250   1HB   TYR  54          HB2       TYR  54 106.550  10.340  -3.650
  251   2HB   TYR  54          HB1       TYR  54 106.601   9.549  -2.073
  252    HD1  TYR  54           HD1      TYR  54 108.283  10.075  -0.465
  253    HD2  TYR  54           HD2      TYR  54 108.568  11.575  -4.477
  254    HE1  TYR  54           HE1      TYR  54 110.153  11.551   0.221
  255    HE2  TYR  54           HE2      TYR  54 110.434  13.048  -3.794
  256    HH   TYR  54           HH       TYR  54 112.250  12.922  -1.810
  257    H    LEU  55           HN       LEU  55 107.167   6.415  -2.335
  258    HA   LEU  55           HA       LEU  55 109.138   6.642  -0.234
  259   1HB   LEU  55          HB2       LEU  55 107.595   4.196  -1.148
  260   2HB   LEU  55          HB1       LEU  55 108.426   4.386   0.394
  261    HG   LEU  55           HG       LEU  55 106.128   6.111  -0.563
  262   1HD1  LEU  55          HD11      LEU  55 106.280   3.846   1.443
  263   2HD1  LEU  55          HD12      LEU  55 105.315   3.896  -0.033
  264   3HD1  LEU  55          HD13      LEU  55 104.915   4.956   1.319
  265   1HD2  LEU  55          HD21      LEU  55 107.335   7.470   0.909
  266   2HD2  LEU  55          HD22      LEU  55 107.907   6.097   1.858
  267   3HD2  LEU  55          HD23      LEU  55 106.238   6.643   2.015
  268    H    ASP  56           HN       ASP  56 111.218   6.024  -0.267
  269    HA   ASP  56           HA       ASP  56 112.226   4.520  -2.624
  270   1HB   ASP  56          HB2       ASP  56 113.673   6.102  -0.472
  271   2HB   ASP  56          HB1       ASP  56 114.473   5.250  -1.792
  272    H    LYS  57           HN       LYS  57 113.840   2.751  -2.127
  273    HA   LYS  57           HA       LYS  57 112.778   0.847  -0.341
  274   1HB   LYS  57          HB2       LYS  57 115.647   1.161  -1.281
  275   2HB   LYS  57          HB1       LYS  57 114.985  -0.293  -0.531
  276   1HG   LYS  57          HG2       LYS  57 113.294  -0.423  -2.361
  277   2HG   LYS  57          HG1       LYS  57 114.065   0.963  -3.134
  278   1HD   LYS  57          HD2       LYS  57 116.213  -0.336  -3.182
  279   2HD   LYS  57          HD1       LYS  57 115.325  -1.736  -2.579
  280   1HE   LYS  57          HE2       LYS  57 115.246  -0.454  -5.265
  281   2HE   LYS  57          HE1       LYS  57 115.111  -2.157  -4.829
  282   1HZ   LYS  57          HZ1       LYS  57 112.990  -1.488  -5.549
  283   2HZ   LYS  57          HZ2       LYS  57 113.032  -0.056  -4.635
  284   3HZ   LYS  57          HZ3       LYS  57 112.888  -1.560  -3.858
  285    H    ASP  58           HN       ASP  58 115.343   3.269   0.196
  286    HA   ASP  58           HA       ASP  58 115.998   2.420   2.854
  287   1HB   ASP  58          HB2       ASP  58 116.189   5.143   1.537
  288   2HB   ASP  58          HB1       ASP  58 116.888   4.753   3.109
  289    H    ILE  59           HN       ILE  59 113.640   4.815   1.637
  290    HA   ILE  59           HA       ILE  59 112.759   5.689   4.210
  291    HB   ILE  59           HB       ILE  59 111.250   5.575   1.585
  292   1HG1  ILE  59          HG12      ILE  59 112.692   7.849   2.986
  293   2HG1  ILE  59          HG11      ILE  59 113.332   6.952   1.610
  294   1HG2  ILE  59          HG21      ILE  59 109.812   7.317   2.671
  295   2HG2  ILE  59          HG22      ILE  59 110.643   6.996   4.193
  296   3HG2  ILE  59          HG23      ILE  59 109.679   5.731   3.431
  297   1HD1  ILE  59          HD11      ILE  59 112.350   8.832   0.597
  298   2HD1  ILE  59          HD12      ILE  59 110.980   8.829   1.707
  299   3HD1  ILE  59          HD13      ILE  59 111.094   7.605   0.444
  300    H    LEU  60           HN       LEU  60 111.748   2.981   2.162
  301    HA   LEU  60           HA       LEU  60 109.487   2.197   3.695
  302   1HB   LEU  60          HB2       LEU  60 111.444   0.494   2.125
  303   2HB   LEU  60          HB1       LEU  60 109.896  -0.077   2.743
  304    HG   LEU  60           HG       LEU  60 110.240   2.247   0.823
  305   1HD1  LEU  60          HD11      LEU  60 110.541   0.519  -0.645
  306   2HD1  LEU  60          HD12      LEU  60 108.792   0.350  -0.488
  307   3HD1  LEU  60          HD13      LEU  60 109.866  -0.663   0.473
  308   1HD2  LEU  60          HD21      LEU  60 107.929   1.007   2.269
  309   2HD2  LEU  60          HD22      LEU  60 107.663   1.605   0.632
  310   3HD2  LEU  60          HD23      LEU  60 108.225   2.703   1.890
  311    H    ILE  61           HN       ILE  61 112.952   1.589   4.146
  312    HA   ILE  61           HA       ILE  61 112.717  -0.317   6.258
  313    HB   ILE  61           HB       ILE  61 114.795   1.872   5.906
  314   1HG1  ILE  61          HG12      ILE  61 114.852  -1.031   5.032
  315   2HG1  ILE  61          HG11      ILE  61 114.517   0.319   3.950
  316   1HG2  ILE  61          HG21      ILE  61 114.402  -0.249   7.883
  317   2HG2  ILE  61          HG22      ILE  61 115.503   1.128   7.921
  318   3HG2  ILE  61          HG23      ILE  61 115.971  -0.352   7.085
  319   1HD1  ILE  61          HD11      ILE  61 116.813   1.196   5.103
  320   2HD1  ILE  61          HD12      ILE  61 116.779   0.249   3.616
  321   3HD1  ILE  61          HD13      ILE  61 117.084  -0.546   5.160
  322    H    ALA  62           HN       ALA  62 112.844   3.241   6.289
  323    HA   ALA  62           HA       ALA  62 112.477   3.498   9.139
  324   1HB   ALA  62          HB1       ALA  62 111.746   5.863   8.489
  325   2HB   ALA  62          HB2       ALA  62 112.043   5.389   6.817
  326   3HB   ALA  62          HB3       ALA  62 113.368   5.391   7.981
  327    H    LEU  63           HN       LEU  63 110.323   3.171   6.394
  328    HA   LEU  63           HA       LEU  63 107.884   3.988   7.591
  329   1HB   LEU  63          HB2       LEU  63 108.263   3.429   5.153
  330   2HB   LEU  63          HB1       LEU  63 108.215   1.727   5.606
  331    HG   LEU  63           HG       LEU  63 105.955   2.195   6.679
  332   1HD1  LEU  63          HD11      LEU  63 105.372   4.362   6.857
  333   2HD1  LEU  63          HD12      LEU  63 105.125   4.360   5.111
  334   3HD1  LEU  63          HD13      LEU  63 106.672   4.869   5.782
  335   1HD2  LEU  63          HD21      LEU  63 105.530   1.087   4.739
  336   2HD2  LEU  63          HD22      LEU  63 106.651   2.089   3.817
  337   3HD2  LEU  63          HD23      LEU  63 105.019   2.668   4.147
  338    H    GLY  64           HN       GLY  64 109.659   0.939   7.769
  339   1HA   GLY  64          HA2       GLY  64 109.409  -0.309   9.925
  340   2HA   GLY  64          HA1       GLY  64 107.679   0.012   9.815
  341    H    VAL  65           HN       VAL  65 110.001  -1.144   7.353
  342    HA   VAL  65           HA       VAL  65 108.195  -3.495   6.929
  343    HB   VAL  65           HB       VAL  65 110.181  -2.217   5.014
  344   1HG1  VAL  65          HG11      VAL  65 107.992  -4.082   4.184
  345   2HG1  VAL  65          HG12      VAL  65 109.453  -4.775   4.884
  346   3HG1  VAL  65          HG13      VAL  65 109.557  -3.789   3.429
  347   1HG2  VAL  65          HG21      VAL  65 108.043  -0.925   5.666
  348   2HG2  VAL  65          HG22      VAL  65 107.171  -2.198   4.814
  349   3HG2  VAL  65          HG23      VAL  65 108.327  -1.191   3.947
  350    H    ASN  66           HN       ASN  66 109.075  -5.501   7.378
  351    HA   ASN  66           HA       ASN  66 111.950  -5.547   8.140
  352   1HB   ASN  66          HB2       ASN  66 109.774  -7.591   8.653
  353   2HB   ASN  66          HB1       ASN  66 111.408  -7.624   9.317
  354   1HD2  ASN  66          HD21      ASN  66 111.753  -4.903  10.016
  355   2HD2  ASN  66          HD22      ASN  66 110.631  -4.489  11.220
  356    H    LYS  67           HN       LYS  67 110.151  -6.295   5.414
  357    HA   LYS  67           HA       LYS  67 112.095  -8.454   4.667
  358   1HB   LYS  67          HB2       LYS  67 109.246  -8.044   3.716
  359   2HB   LYS  67          HB1       LYS  67 110.353  -9.261   3.079
  360   1HG   LYS  67          HG2       LYS  67 110.583 -10.186   5.398
  361   2HG   LYS  67          HG1       LYS  67 109.344  -9.048   5.930
  362   1HD   LYS  67          HD2       LYS  67 107.788 -10.024   4.230
  363   2HD   LYS  67          HD1       LYS  67 109.017 -11.230   3.850
  364   1HE   LYS  67          HE2       LYS  67 108.035 -12.466   5.479
  365   2HE   LYS  67          HE1       LYS  67 108.876 -11.391   6.595
  366   1HZ   LYS  67          HZ1       LYS  67 106.992 -10.336   7.133
  367   2HZ   LYS  67          HZ2       LYS  67 106.220 -11.726   6.532
  368   3HZ   LYS  67          HZ3       LYS  67 106.392 -10.352   5.547
  369    H    ILE  68           HN       ILE  68 113.500  -7.834   3.106
  370    HA   ILE  68           HA       ILE  68 113.249  -5.302   1.751
  371    HB   ILE  68           HB       ILE  68 115.403  -6.595   2.261
  372   1HG1  ILE  68          HG12      ILE  68 115.104  -5.745  -0.631
  373   2HG1  ILE  68          HG11      ILE  68 115.142  -4.586   0.698
  374   1HG2  ILE  68          HG21      ILE  68 114.304  -8.681   1.082
  375   2HG2  ILE  68          HG22      ILE  68 116.035  -8.391   0.914
  376   3HG2  ILE  68          HG23      ILE  68 114.935  -7.935  -0.386
  377   1HD1  ILE  68          HD11      ILE  68 117.383  -5.161  -0.485
  378   2HD1  ILE  68          HD12      ILE  68 117.296  -6.672   0.421
  379   3HD1  ILE  68          HD13      ILE  68 117.355  -5.133   1.279
  380    H    GLY  69           HN       GLY  69 112.449  -8.635   0.874
  381   1HA   GLY  69          HA2       GLY  69 112.049  -8.213  -1.919
  382   2HA   GLY  69          HA1       GLY  69 111.264  -9.476  -0.971
  383    H    ASP  70           HN       ASP  70 109.824  -7.881   0.839
  384    HA   ASP  70           HA       ASP  70 107.496  -7.265  -0.681
  385   1HB   ASP  70          HB2       ASP  70 108.320  -6.416   2.108
  386   2HB   ASP  70          HB1       ASP  70 106.717  -6.129   1.426
  387    H    ARG  71           HN       ARG  71 110.184  -5.255   0.431
  388    HA   ARG  71           HA       ARG  71 109.084  -2.705  -0.071
  389   1HB   ARG  71          HB2       ARG  71 111.917  -3.676  -0.562
  390   2HB   ARG  71          HB1       ARG  71 111.436  -1.985  -0.465
  391   1HG   ARG  71          HG2       ARG  71 110.627  -2.361   1.848
  392   2HG   ARG  71          HG1       ARG  71 111.160  -4.040   1.747
  393   1HD   ARG  71          HD2       ARG  71 113.474  -3.105   1.156
  394   2HD   ARG  71          HD1       ARG  71 112.859  -1.544   1.701
  395    HE   ARG  71           HE       ARG  71 112.269  -3.206   3.813
  396   1HH1  ARG  71          HH21      ARG  71 115.060  -2.511   1.912
  397   2HH1  ARG  71          HH22      ARG  71 116.178  -2.818   3.199
  398   1HH2  ARG  71          HH11      ARG  71 113.713  -3.611   5.506
  399   2HH2  ARG  71          HH12      ARG  71 115.415  -3.441   5.233
  400    H    LEU  72           HN       LEU  72 110.637  -5.006  -2.291
  401    HA   LEU  72           HA       LEU  72 110.522  -3.311  -4.604
  402   1HB   LEU  72          HB2       LEU  72 110.404  -6.342  -4.476
  403   2HB   LEU  72          HB1       LEU  72 110.846  -5.376  -5.883
  404    HG   LEU  72           HG       LEU  72 112.349  -5.510  -3.253
  405   1HD1  LEU  72          HD11      LEU  72 114.027  -6.684  -4.451
  406   2HD1  LEU  72          HD12      LEU  72 113.325  -6.259  -6.012
  407   3HD1  LEU  72          HD13      LEU  72 112.513  -7.426  -4.969
  408   1HD2  LEU  72          HD21      LEU  72 112.739  -3.318  -3.937
  409   2HD2  LEU  72          HD22      LEU  72 112.542  -3.708  -5.646
  410   3HD2  LEU  72          HD23      LEU  72 114.021  -4.165  -4.801
  411    H    LYS  73           HN       LYS  73 108.269  -5.634  -3.166
  412    HA   LYS  73           HA       LYS  73 106.343  -5.631  -5.264
  413   1HB   LYS  73          HB2       LYS  73 105.966  -5.986  -2.276
  414   2HB   LYS  73          HB1       LYS  73 104.749  -6.365  -3.495
  415   1HG   LYS  73          HG2       LYS  73 106.364  -7.948  -4.555
  416   2HG   LYS  73          HG1       LYS  73 107.490  -7.631  -3.234
  417   1HD   LYS  73          HD2       LYS  73 105.732  -8.382  -1.620
  418   2HD   LYS  73          HD1       LYS  73 104.711  -8.817  -2.990
  419   1HE   LYS  73          HE2       LYS  73 106.060 -10.601  -3.608
  420   2HE   LYS  73          HE1       LYS  73 107.507  -9.889  -2.892
  421   1HZ   LYS  73          HZ1       LYS  73 106.462 -11.837  -1.685
  422   2HZ   LYS  73          HZ2       LYS  73 105.217 -10.770  -1.240
  423   3HZ   LYS  73          HZ3       LYS  73 106.816 -10.465  -0.753
  424    H    ILE  74           HN       ILE  74 106.659  -3.521  -2.392
  425    HA   ILE  74           HA       ILE  74 104.243  -2.084  -2.820
  426    HB   ILE  74           HB       ILE  74 106.840  -1.077  -1.624
  427   1HG1  ILE  74          HG12      ILE  74 104.382  -2.290  -0.325
  428   2HG1  ILE  74          HG11      ILE  74 105.926  -3.117  -0.534
  429   1HG2  ILE  74          HG21      ILE  74 104.361   0.237  -2.217
  430   2HG2  ILE  74          HG22      ILE  74 105.773   0.890  -1.387
  431   3HG2  ILE  74          HG23      ILE  74 104.507   0.077  -0.469
  432   1HD1  ILE  74          HD11      ILE  74 106.720  -2.157   1.339
  433   2HD1  ILE  74          HD12      ILE  74 105.149  -1.397   1.590
  434   3HD1  ILE  74          HD13      ILE  74 106.399  -0.555   0.675
  435    H    LEU  75           HN       LEU  75 107.551  -1.409  -3.994
  436    HA   LEU  75           HA       LEU  75 106.821   0.994  -5.370
  437   1HB   LEU  75          HB2       LEU  75 109.068  -0.949  -5.976
  438   2HB   LEU  75          HB1       LEU  75 108.955   0.710  -6.565
  439    HG   LEU  75           HG       LEU  75 109.114  -0.125  -3.652
  440   1HD1  LEU  75          HD11      LEU  75 111.127   0.263  -5.634
  441   2HD1  LEU  75          HD12      LEU  75 111.346  -0.016  -3.906
  442   3HD1  LEU  75          HD13      LEU  75 111.205   1.631  -4.523
  443   1HD2  LEU  75          HD21      LEU  75 107.960   1.870  -3.498
  444   2HD2  LEU  75          HD22      LEU  75 108.553   2.452  -5.054
  445   3HD2  LEU  75          HD23      LEU  75 109.597   2.516  -3.633
  446    H    ARG  76           HN       ARG  76 107.061  -2.395  -6.518
  447    HA   ARG  76           HA       ARG  76 106.387  -1.762  -9.236
  448   1HB   ARG  76          HB2       ARG  76 106.069  -4.327  -7.656
  449   2HB   ARG  76          HB1       ARG  76 105.862  -4.199  -9.401
  450   1HG   ARG  76          HG2       ARG  76 108.194  -3.314  -9.570
  451   2HG   ARG  76          HG1       ARG  76 108.388  -3.597  -7.840
  452   1HD   ARG  76          HD2       ARG  76 107.777  -5.695  -9.941
  453   2HD   ARG  76          HD1       ARG  76 109.302  -5.495  -9.077
  454    HE   ARG  76           HE       ARG  76 107.442  -5.826  -7.054
  455   1HH1  ARG  76          HH21      ARG  76 108.339  -7.508  -9.927
  456   2HH1  ARG  76          HH22      ARG  76 107.916  -9.068  -9.304
  457   1HH2  ARG  76          HH11      ARG  76 106.886  -7.852  -6.226
  458   2HH2  ARG  76          HH12      ARG  76 107.093  -9.263  -7.208
  459    H    LYS  77           HN       LYS  77 104.387  -2.927  -6.513
  460    HA   LYS  77           HA       LYS  77 101.948  -3.005  -7.992
  461   1HB   LYS  77          HB2       LYS  77 102.440  -2.595  -5.032
  462   2HB   LYS  77          HB1       LYS  77 100.857  -2.904  -5.746
  463   1HG   LYS  77          HG2       LYS  77 101.723  -5.024  -6.707
  464   2HG   LYS  77          HG1       LYS  77 103.267  -4.733  -5.912
  465   1HD   LYS  77          HD2       LYS  77 102.081  -4.672  -3.716
  466   2HD   LYS  77          HD1       LYS  77 100.587  -5.084  -4.553
  467   1HE   LYS  77          HE2       LYS  77 102.518  -6.878  -3.560
  468   2HE   LYS  77          HE1       LYS  77 101.131  -7.269  -4.575
  469   1HZ   LYS  77          HZ1       LYS  77 102.479  -6.817  -6.528
  470   2HZ   LYS  77          HZ2       LYS  77 103.194  -8.025  -5.572
  471   3HZ   LYS  77          HZ3       LYS  77 103.813  -6.443  -5.549
  472    H    SER  78           HN       SER  78 103.542  -0.382  -6.207
  473    HA   SER  78           HA       SER  78 101.384   1.468  -6.296
  474   1HB   SER  78          HB2       SER  78 104.325   2.148  -6.565
  475   2HB   SER  78          HB1       SER  78 103.043   3.192  -5.956
  476    HG   SER  78           HG       SER  78 104.387   2.037  -4.357
  477    H    LYS  79           HN       LYS  79 103.883   0.651  -8.681
  478    HA   LYS  79           HA       LYS  79 103.253   2.673 -10.591
  479   1HB   LYS  79          HB2       LYS  79 104.310  -0.142 -10.993
  480   2HB   LYS  79          HB1       LYS  79 104.259   1.090 -12.254
  481   1HG   LYS  79          HG2       LYS  79 105.659   2.571 -10.830
  482   2HG   LYS  79          HG1       LYS  79 105.763   1.285  -9.632
  483   1HD   LYS  79          HD2       LYS  79 106.766  -0.199 -11.377
  484   2HD   LYS  79          HD1       LYS  79 106.772   1.173 -12.486
  485   1HE   LYS  79          HE2       LYS  79 108.941   1.206 -11.560
  486   2HE   LYS  79          HE1       LYS  79 108.070   2.412 -10.614
  487   1HZ   LYS  79          HZ1       LYS  79 109.052  -0.212  -9.828
  488   2HZ   LYS  79          HZ2       LYS  79 107.542   0.244  -9.197
  489   3HZ   LYS  79          HZ3       LYS  79 108.910   1.212  -8.917
  490    H    SER  80           HN       SER  80 101.776  -0.455  -9.886
  491    HA   SER  80           HA       SER  80 100.163  -0.700 -12.214
  492   1HB   SER  80          HB2       SER  80  98.804  -2.222 -10.944
  493   2HB   SER  80          HB1       SER  80 100.458  -2.430 -10.375
  494    HG   SER  80           HG       SER  80  99.939  -1.011  -8.650
  495    H    PHE  81           HN       PHE  81  99.910   1.421  -9.466
  496    HA   PHE  81           HA       PHE  81  97.171   2.079  -9.504
  497   1HB   PHE  81          HB2       PHE  81  98.852   2.952  -7.861
  498   2HB   PHE  81          HB1       PHE  81  99.464   4.027  -9.119
  499    HD1  PHE  81           HD1      PHE  81  98.180   5.939  -9.884
  500    HD2  PHE  81           HD2      PHE  81  96.596   3.255  -6.930
  501    HE1  PHE  81           HE1      PHE  81  96.378   7.565  -9.375
  502    HE2  PHE  81           HE2      PHE  81  94.791   4.879  -6.421
  503    HZ   PHE  81           HZ       PHE  81  94.683   7.035  -7.645
  504    H    GLN  82           HN       GLN  82  99.803   3.247 -11.577
  505    HA   GLN  82           HA       GLN  82  97.877   4.899 -13.110
  506   1HB   GLN  82          HB2       GLN  82 100.882   4.555 -13.357
  507   2HB   GLN  82          HB1       GLN  82  99.912   5.642 -14.352
  508   1HG   GLN  82          HG2       GLN  82  99.184   6.859 -12.346
  509   2HG   GLN  82          HG1       GLN  82 100.111   5.757 -11.328
  510   1HE2  GLN  82          HE21      GLN  82 100.687   8.544 -11.303
  511   2HE2  GLN  82          HE22      GLN  82 102.207   8.795 -12.014