NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | position | program | type | subtype | subsubtype |
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3253 |
1dec   |
cing | recoord | 1-original | 2 | DISCOVER | distance | NOE | simple |
#distance !generic distances, hbonds, and some fixed distances 1:GLN_8:HN 1:ASP-_11:OD* 1.800 3.400 10.00 10.00 1000.000 1:GLY_9:HN 1:ASP-_11:OD* 1.800 3.400 10.00 10.00 1000.000 1:CYS_15:O 1:CYS_22:HN 1.800 2.400 10.00 10.00 1000.000 1:CYS_22:O 1:CYS_15:HN 1.800 2.400 10.00 10.00 1000.000 1:ASP-_20:O 1:CYS_17:HN 1.800 2.400 10.00 10.00 1000.000 !:ASP-_35:HN 1:PRO_30:O 1.800 2.800 10.00 10.00 1000.000 1:ALA_34:HN 1:ARG+_31:O 1.800 2.800 10.00 10.00 1000.000 1:CYS_17:O 1:ASP-_20:HN 1.800 2.400 10.00 10.00 1000.000 1:GLN_26:O 1:GL-C_39:HN 1.800 2.400 10.00 10.00 1000.000 1:ARG+_28:O 1:TYR_37:HN 1.800 2.400 10.00 10.00 1000.000 1:TYR_37:O 1:ARG+_28:HN 1.800 2.400 10.00 10.00 1000.000 1:ARG+_28:HE 1:GL-C_39:OE2 1.800 2.400 10.00 10.00 1000.000 1:ASN_18:HD21 1:ASN_18:OD1 2.290 2.350 10.00 10.00 1000.000 1:ASN_18:HD22 1:ASN_18:OD1 3.070 3.130 10.00 10.00 1000.000 1:GLN_6:HE22 1:GLN_6:OE1 2.290 2.350 10.00 10.00 1000.000 1:GLN_6:HE21 1:GLN_6:OE1 3.070 3.130 10.00 10.00 1000.000 1:GLN_8:HE22 1:GLN_8:OE1 2.290 2.350 10.00 10.00 1000.000 1:GLN_8:HE21 1:GLN_8:OE1 3.070 3.130 10.00 10.00 1000.000 1:GLN_12:HE22 1:GLN_12:OE1 2.290 2.350 10.00 10.00 1000.000 1:GLN_12:HE21 1:GLN_12:OE1 3.070 3.130 10.00 10.00 1000.000 1:GLN_26:HE22 1:GLN_26:OE1 2.290 2.350 10.00 10.00 1000.000 1:GLN_26:HE21 1:GLN_26:OE1 3.070 3.130 10.00 10.00 1000.000 ! #NOE_distance !distances derived from NOE cross peaks, !atom 1 atom 2 lower upper upper k low k upp max force ! actual origi !lower limits were Van der Waals radii, which are automatically calculated 1:ALAN_1:HB* 1:PRO_2:HD1 -1.000 4.400 3.400 10.00 10.00 1000.000 0.00 1:ALAN_1:HB* 1:PRO_2:HD2 -1.000 5.023 4.023 10.00 10.00 1000.000 0.00 1:ALAN_1:HA 1:PRO_2:HD1 -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:ALAN_1:HA 1:PRO_2:HD2 -1.000 2.873 2.873 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:LEU_4:HA -1.000 5.255 4.255 10.00 10.00 1000.000 0.00 !this probably has a lot of s d thru 4hbs increase to 4.255 from 4.023 1:LEU_4:HDR* 1:PRO_5:HD* -1.000 6.255 4.255 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:LYS+_14:HE* -1.000 6.023 4.023 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:CYS_15:HA -1.000 4.400 3.400 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:GLU-_21:HA -1.000 5.023 4.023 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:GLU-_21:HBR -1.000 5.255 4.255 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:GLU-_21:HBS -1.000 5.500 4.500 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:GLU-_21:HG1 -1.000 5.023 4.023 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:GLU-_21:HG2 -1.000 5.500 4.500 10.00 10.00 1000.000 0.00 1:LEU_4:HDS* 1:LEU_4:HA -1.000 4.039 3.039 10.00 10.00 1000.000 0.00 1:LEU_4:HDS* 1:PRO_5:HD* -1.000 5.214 3.214 10.00 10.00 1000.000 0.00 1:LEU_4:HDS* 1:LYS+_14:HE* -1.000 6.255 4.255 10.00 10.00 1000.000 0.00 1:LEU_4:HDS* 1:CYS_15:HA -1.000 4.596 3.596 10.00 10.00 1000.000 0.00 !most probably s d !:LEU_4:HDS* 1:GLU-_21:HA -1.000 5.500 4.500 10.00 10.00 1000.000 0.00 1:LEU_4:HA 1:LEU_4:HBR -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:LEU_4:HA 1:LEU_4:HBS -1.000 2.873 2.873 10.00 10.00 1000.000 0.00 1:LEU_4:HA 1:LEU_4:HG -1.000 3.596 3.596 10.00 10.00 1000.000 0.00 1:LEU_4:HA 1:PRO_5:HD* -1.000 3.428 2.428 10.00 10.00 1000.000 0.00 1:LEU_4:HA 1:CYS_15:HA -1.000 3.803 3.803 10.00 10.00 1000.000 0.00 1:LEU_4:HBR 1:PRO_5:HD* -1.000 5.023 4.023 10.00 10.00 1000.000 0.00 1:LEU_4:HBR 1:CYS_15:HA -1.000 4.255 4.255 10.00 10.00 1000.000 0.00 1:LEU_4:HBS 1:PRO_5:HD* -1.000 4.214 3.214 10.00 10.00 1000.000 0.00 1:LEU_4:HBS 1:CYS_15:HA -1.000 3.039 3.039 10.00 10.00 1000.000 0.00 1:PRO_5:HD* 1:CYS_15:HA -1.000 4.214 3.214 10.00 10.00 1000.000 0.00 1:PRO_5:HD* 1:CYS_15:HBR -1.000 5.255 4.255 10.00 10.00 1000.000 0.00 1:PRO_5:HBR 1:CYS_15:HA -1.000 3.803 3.803 10.00 10.00 1000.000 0.00 1:PRO_5:HBR 1:CYS_15:HBR -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 1:PRO_5:HBR 1:CYS_15:HBS -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 !lots of sd from huge 6hb's simply removed !:GLN_6:HG* 1:GLN_6:HA -1.000 4.214 3.214 10.00 10.00 1000.000 0.00 1:GLN_6:HG* 1:LEU_16:HB* -1.000 6.000 4.000 10.00 10.00 1000.000 0.00 1:GLN_6:HG* 1:LEU_16:HD* -1.000 7.000 4.000 10.00 10.00 1000.000 0.00 1:GLN_6:HA 1:LEU_16:HB* -1.000 3.873 2.873 10.00 10.00 1000.000 0.00 1:GLN_6:HA 1:LEU_16:HD* -1.000 6.423 4.023 10.00 10.00 1000.000 0.00 1:GLN_6:HA 1:LEU_16:HG -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 1:CYS_7:HA 1:CYS_7:HBR -1.000 2.600 2.600 10.00 10.00 1000.000 0.00 1:CYS_7:HA 1:CYS_7:HBS -1.000 3.200 3.200 10.00 10.00 1000.000 0.00 1:CYS_7:HA 1:CYS_15:HBR -1.000 3.873 3.873 10.00 10.00 1000.000 0.00 1:CYS_7:HA 1:CYS_15:HBS -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:CYS_7:HBR 1:CYS_17:HA -1.000 4.255 4.255 10.00 10.00 1000.000 0.00 1:CYS_7:HBR 1:CYS_27:HBR -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 1:CYS_7:HBR 1:CYS_27:HBS -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 1:CYS_7:HBR 1:PHE_29:HZ -1.000 3.803 3.803 10.00 10.00 1000.000 0.00 1:CYS_7:HBS 1:CYS_15:HBS -1.000 4.255 4.255 10.00 10.00 1000.000 0.00 1:CYS_7:HBS 1:CYS_17:HA -1.000 3.596 3.596 10.00 10.00 1000.000 0.00 1:CYS_7:HBS 1:PHE_29:HZ -1.000 3.596 3.596 10.00 10.00 1000.000 0.00 1:GLN_8:HA 1:PHE_29:HZ -1.000 3.596 3.596 10.00 10.00 1000.000 0.00 1:GLY_9:HA1 1:PHE_29:HE1 -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 1:ASP-_10:HA 1:GLY_25:HA1 -1.000 3.803 3.803 10.00 10.00 1000.000 0.00 1:GLU-_13:HG* 1:GLU-_13:HA -1.000 4.039 3.039 10.00 10.00 1000.000 0.00 1:GLU-_13:HA 1:GLU-_13:HBS -1.000 2.568 2.568 10.00 10.00 1000.000 0.00 1:GLU-_13:HA 1:GLU-_13:HBR -1.000 3.400 3.400 10.00 10.00 1000.000 0.00 1:GLU-_13:HA 1:PRO_24:HB* -1.000 5.023 4.023 10.00 10.00 1000.000 0.00 1:GLU-_13:HA 1:PRO_24:HG1 -1.000 3.400 3.400 10.00 10.00 1000.000 0.00 1:LYS+_14:HG* 1:LYS+_14:HA -1.000 4.400 3.400 10.00 10.00 1000.000 0.00 1:LYS+_14:HG* 1:PRO_24:HD1 -1.000 5.500 4.500 10.00 10.00 1000.000 0.00 1:LYS+_14:HA 1:PRO_23:HA -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:LYS+_14:HA 1:PRO_24:HA -1.000 4.500 4.500 10.00 10.00 1000.000 0.00 1:LYS+_14:HA 1:PRO_24:HD1 -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:LYS+_14:HA 1:PRO_24:HD2 -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 1:LYS+_14:HBR 1:PRO_23:HA -1.000 3.803 3.803 10.00 10.00 1000.000 0.00 1:CYS_15:HBS 1:LEU_16:HD* -1.000 6.655 4.255 10.00 10.00 1000.000 0.00 1:LEU_16:HA 1:LEU_16:HD* -1.000 5.117 2.717 10.00 10.00 1000.000 0.00 1:LEU_16:HA 1:GLU-_21:HA -1.000 2.873 2.873 10.00 10.00 1000.000 0.00 1:LEU_16:HD* 1:LYS+_19:HA -1.000 5.996 3.596 10.00 10.00 1000.000 0.00 1:LEU_16:HD* 1:GLU-_21:HA -1.000 5.614 3.214 10.00 10.00 1000.000 0.00 1:LEU_16:HD* 1:ASP-_20:HA -1.000 6.655 4.255 10.00 10.00 1000.000 0.00 1:CYS_17:HA 1:CYS_17:HBS -1.000 3.039 3.039 10.00 10.00 1000.000 0.00 1:CYS_17:HA 1:CYS_17:HBR -1.000 3.400 3.400 10.00 10.00 1000.000 0.00 1:CYS_17:HBS 1:CYS_38:HBS -1.000 3.400 3.400 10.00 10.00 1000.000 0.00 1:ASN_18:HA 1:PRO_36:HD1 -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 1:ASN_18:HBS 1:PRO_36:HB* -1.000 5.255 4.255 10.00 10.00 1000.000 0.00 1:ASN_18:HBS 1:PRO_36:HG* -1.000 5.023 4.023 10.00 10.00 1000.000 0.00 1:ASP-_20:HA 1:ASP-_20:HBR -1.000 2.600 2.600 10.00 10.00 1000.000 0.00 1:ASP-_20:HA 1:ASP-_20:HBS -1.000 3.200 3.200 10.00 10.00 1000.000 0.00 1:CYS_22:HA 1:CYS_22:HBR -1.000 3.039 3.039 10.00 10.00 1000.000 0.00 1:CYS_22:HA 1:CYS_22:HBS -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:CYS_22:HA 1:PRO_23:HD1 -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:CYS_22:HA 1:PRO_23:HD2 -1.000 2.717 2.717 10.00 10.00 1000.000 0.00 !very close to diagonal but visible !:CYS_22:HBR 1:CYS_38:HBR -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 1:CYS_22:HBR 1:CYS_38:HBS -1.000 3.803 3.803 10.00 10.00 1000.000 0.00 1:CYS_22:HBS 1:CYS_38:HBR -1.000 3.803 3.803 10.00 10.00 1000.000 0.00 1:PRO_23:HA 1:PRO_23:HBR -1.000 3.400 3.400 10.00 10.00 1000.000 0.00 1:PRO_23:HA 1:PRO_23:HBS -1.000 2.873 2.873 10.00 10.00 1000.000 0.00 1:PRO_23:HA 1:PRO_24:HD1 -1.000 2.717 2.717 10.00 10.00 1000.000 0.00 1:PRO_23:HA 1:PRO_24:HD2 -1.000 2.873 2.873 10.00 10.00 1000.000 0.00 1:PRO_23:HBS 1:PRO_24:HD1 -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 1:PRO_23:HBS 1:PRO_24:HD2 -1.000 3.400 3.400 10.00 10.00 1000.000 0.00 1:PRO_23:HD1 1:GLN_26:HB1 -1.000 4.400 3.400 10.00 10.00 1000.000 0.00 1:PRO_23:HD1 1:GLN_26:HB2 -1.000 4.023 4.023 10.00 10.00 1000.000 0.00 !this is overlapped and very uncertain !:PRO_24:HG1 1:GLN_26:HG2 -1.000 4.255 4.255 10.00 10.00 1000.000 0.00 1:GLN_26:HA 1:GL-C_39:HG* -1.000 5.500 4.500 10.00 10.00 1000.000 0.00 1:GLN_26:HB2 1:GL-C_39:HB* -1.000 4.803 3.803 10.00 10.00 1000.000 0.00 1:CYS_27:HA 1:CYS_38:HA -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:CYS_27:HBR 1:PHE_29:HE1 -1.000 4.423 4.023 10.00 10.00 1000.000 0.00 1:CYS_27:HBS 1:CYS_38:HA -1.000 4.255 4.255 10.00 10.00 1000.000 0.00 1:ARG+_28:HG* 1:TYR_37:HE1 -1.000 4.996 3.596 10.00 10.00 1000.000 0.00 1:ARG+_28:HG* 1:GL-C_39:HB* -1.000 5.596 3.596 10.00 10.00 1000.000 0.00 1:ARG+_28:HG* 1:GL-C_39:HG* -1.000 6.500 4.500 10.00 10.00 1000.000 0.00 1:ARG+_28:HD* 1:ARG+_28:HA -1.000 4.214 3.214 10.00 10.00 1000.000 0.00 1:ARG+_28:HA 1:PHE_29:HD1 -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 1:ARG+_28:HBS 1:TYR_37:HE1 -1.000 4.655 4.255 10.00 10.00 1000.000 0.00 1:ARG+_28:HBR 1:TYR_37:HE1 -1.000 4.423 4.023 10.00 10.00 1000.000 0.00 1:PHE_29:HD1 1:PHE_29:HB* -1.000 4.273 2.873 10.00 10.00 1000.000 0.00 1:PHE_29:HD2 1:PHE_29:HA -1.000 3.996 3.596 10.00 10.00 1000.000 0.00 1:PHE_29:HD2 1:PRO_36:HB* -1.000 5.423 4.023 10.00 10.00 1000.000 0.00 1:PHE_29:HD2 1:PRO_36:HG* -1.000 5.423 4.023 10.00 10.00 1000.000 0.00 1:PHE_29:HE2 1:PRO_36:HG* -1.000 5.655 4.255 10.00 10.00 1000.000 0.00 1:PHE_29:HA 1:PRO_30:HD1 -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:PHE_29:HA 1:PRO_30:HD2 -1.000 2.873 2.873 10.00 10.00 1000.000 0.00 !this 29ha 36ha seen well in subtracted D2O NOESY 1:PHE_29:HA 1:PRO_36:HA -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:PHE_29:HA 1:PRO_36:HB* -1.000 4.596 3.596 10.00 10.00 1000.000 0.00 1:PRO_30:HBS 1:ALA_34:HB* -1.000 5.500 4.500 10.00 10.00 1000.000 0.00 1:PRO_30:HBS 1:TYR_37:HE2 -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 1:PRO_30:HG1 1:ALA_34:HB* -1.000 5.023 4.023 10.00 10.00 1000.000 0.00 1:PRO_30:HG1 1:TYR_37:HE2 -1.000 4.655 4.255 10.00 10.00 1000.000 0.00 1:PRO_30:HG2 1:ALA_34:HB* -1.000 4.596 3.596 10.00 10.00 1000.000 0.00 1:PRO_30:HG2 1:TYR_37:HD2 -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 1:PRO_30:HG2 1:TYR_37:HE2 -1.000 3.614 3.214 10.00 10.00 1000.000 0.00 !very weak in 50ms maybe s d from 30hg increase to 5.00 from 4.255 1:PRO_30:HD1 1:ALA_34:HB* -1.000 6.000 5.000 10.00 10.00 1000.000 0.00 1:PRO_30:HD1 1:PRO_36:HB* -1.000 5.500 4.500 10.00 10.00 1000.000 0.00 1:PRO_30:HD1 1:TYR_37:HD2 -1.000 4.423 4.023 10.00 10.00 1000.000 0.00 1:PRO_30:HD1 1:TYR_37:HE2 -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 !very weak in 50ms maybe s d from 30hg increase to 5.00 from 4.255 1:PRO_30:HD2 1:ALA_34:HB* -1.000 6.000 5.000 10.00 10.00 1000.000 0.00 1:PRO_30:HD2 1:PRO_36:HB* -1.000 5.500 4.500 10.00 10.00 1000.000 0.00 1:PRO_30:HD2 1:PRO_36:HA -1.000 3.039 3.039 10.00 10.00 1000.000 0.00 1:PRO_30:HD2 1:TYR_37:HD2 -1.000 4.423 4.023 10.00 10.00 1000.000 0.00 1:PRO_30:HD2 1:TYR_37:HE2 -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 1:ASP-_35:HA 1:ASP-_35:HBR -1.000 2.717 2.717 10.00 10.00 1000.000 0.00 1:ASP-_35:HA 1:ASP-_35:HBS -1.000 3.039 3.039 10.00 10.00 1000.000 0.00 1:ASP-_35:HA 1:PRO_36:HD1 -1.000 3.039 3.039 10.00 10.00 1000.000 0.00 1:ASP-_35:HA 1:PRO_36:HD2 -1.000 2.717 2.717 10.00 10.00 1000.000 0.00 1:ASP-_35:HBR 1:PRO_36:HD1 -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:ASP-_35:HBR 1:PRO_36:HD2 -1.000 3.596 3.596 10.00 10.00 1000.000 0.00 1:ASP-_35:HBS 1:PRO_36:HD1 -1.000 4.255 4.255 10.00 10.00 1000.000 0.00 1:PRO_36:HA 1:TYR_37:HD2 -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 1:TYR_37:HD1 1:TYR_37:HB* -1.000 3.968 2.568 10.00 10.00 1000.000 0.00 1:TYR_37:HD1 1:TYR_37:HA -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 1:TYR_37:HD1 1:GL-C_39:HB* -1.000 5.423 4.023 10.00 10.00 1000.000 0.00 1:TYR_37:HD1 1:GL-C_39:HA -1.000 4.203 3.803 10.00 10.00 1000.000 0.00 1:TYR_37:HE1 1:GL-C_39:HB* -1.000 4.996 3.596 10.00 10.00 1000.000 0.00 1:TYR_37:HE1 1:GL-C_39:HG* -1.000 5.203 3.803 10.00 10.00 1000.000 0.00 1:TYR_37:HE1 1:GL-C_39:HA -1.000 3.996 3.596 10.00 10.00 1000.000 0.00 1:CYS_38:HA 1:CYS_38:HBR -1.000 3.214 3.214 10.00 10.00 1000.000 0.00 1:CYS_38:HA 1:CYS_38:HBS -1.000 3.039 3.039 10.00 10.00 1000.000 0.00 1:PRO_2:HA 1:ARG+_3:HN -1.000 2.500 2.500 10.00 10.00 1000.000 0.00 1:PRO_2:HBR 1:ARG+_3:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:PRO_2:HBS 1:ARG+_3:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:ARG+_3:HG* 1:ARG+_3:HN -1.000 4.500 3.500 10.00 10.00 1000.000 0.00 1:ARG+_3:HG* 1:ARG+_3:HE -1.000 6.500 5.500 10.00 10.00 1000.000 0.00 1:ARG+_3:HD* 1:ARG+_3:HN -1.000 6.500 5.500 10.00 10.00 1000.000 0.00 1:ARG+_3:HD* 1:ARG+_3:HE -1.000 4.500 3.500 10.00 10.00 1000.000 0.00 1:ARG+_3:HN 1:ARG+_3:HA -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:ARG+_3:HN 1:ARG+_3:HB2 -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:ARG+_3:HN 1:ARG+_3:HB1 -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:ARG+_3:HN 1:LEU_4:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:ARG+_3:HA 1:LEU_4:HN -1.000 2.500 2.500 10.00 10.00 1000.000 0.00 1:ARG+_3:HB2 1:LEU_4:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ARG+_3:HB1 1:LEU_4:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:LEU_4:HDS* 1:LYS+_14:HN -1.000 5.633 4.633 10.00 10.00 1000.000 0.00 1:LEU_4:HDR* 1:CYS_22:HN -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:LEU_4:HN 1:LEU_4:HA -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:LEU_4:HN 1:LEU_4:HBR -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:LEU_4:HN 1:LEU_4:HBS -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:LEU_4:HN 1:LEU_4:HDS* -1.000 4.915 3.915 10.00 10.00 1000.000 0.00 1:LEU_4:HN 1:LEU_4:HDR* -1.000 4.500 3.500 10.00 10.00 1000.000 0.00 1:LEU_4:HN 1:LEU_4:HG -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:LEU_4:HN 1:PRO_5:HD* -1.000 5.380 4.380 10.00 10.00 1000.000 0.00 1:LEU_4:HBR 1:LEU_16:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:LEU_4:HDS* 1:LEU_16:HN -1.000 6.500 5.500 10.00 10.00 1000.000 0.00 !prob sd !:PRO_5:HD* 1:GLN_6:HN -1.000 6.500 5.500 10.00 10.00 1000.000 0.00 1:PRO_5:HA 1:GLN_6:HN -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:PRO_5:HBR 1:GLN_6:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:PRO_5:HBS 1:GLN_6:HN -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 !this most likely gets a lot of sd from huge 6hb's increase to 4.00 from 3.309 1:GLN_6:HG* 1:GLN_6:HN -1.000 5.000 4.000 10.00 10.00 1000.000 0.00 1:GLN_6:HG* 1:GLN_6:HE21 -1.000 4.500 3.500 10.00 10.00 1000.000 0.00 1:GLN_6:HG* 1:GLN_6:HE22 -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:GLN_6:HG* 1:CYS_7:HN -1.000 4.702 3.702 10.00 10.00 1000.000 0.00 1:GLN_6:HN 1:GLN_6:HA -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:GLN_6:HN 1:GLN_6:HB2 -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:GLN_6:HN 1:GLN_6:HB1 -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:GLN_6:HN 1:CYS_7:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 !this is very weak but visible 1:GLN_6:HN 1:CYS_15:HBS -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 !visible in many spectra confirms positive phi 1:GLN_6:HN 1:LEU_16:HN -1.000 4.500 4.500 10.00 10.00 1000.000 0.00 1:GLN_6:HN 1:LEU_16:HB* -1.000 5.633 4.633 10.00 10.00 1000.000 0.00 1:GLN_6:HN 1:LEU_16:HD* -1.000 6.780 4.380 10.00 10.00 1000.000 0.00 1:GLN_6:HE21 1:GLN_6:HA -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:GLN_6:HE21 1:CYS_7:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLN_6:HE22 1:CYS_7:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 !these prob. thru 6hg !:GLN_6:HE21 1:GLN_6:HB2 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 !:GLN_6:HE21 1:GLN_6:HB1 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLN_6:HE21 1:LEU_16:HB* -1.000 5.633 4.633 10.00 10.00 1000.000 0.00 1:GLN_6:HE21 1:LEU_16:HD* -1.000 6.541 4.141 10.00 10.00 1000.000 0.00 1:GLN_6:HB2 1:CYS_7:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_6:HE22 1:LEU_16:HB* -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:GLN_6:HE22 1:LEU_16:HD* -1.000 6.315 3.915 10.00 10.00 1000.000 0.00 1:GLN_6:HE22 1:ASN_18:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:CYS_7:HN 1:CYS_7:HBR -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:CYS_7:HN 1:CYS_7:HBS -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:CYS_7:HN 1:PHE_29:HZ -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:CYS_7:HBR 1:GLN_8:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:CYS_7:HBR 1:GLY_9:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:GLN_8:HBR 1:GLN_8:HN -1.000 4.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_8:HBR 1:GLY_9:HN -1.000 5.380 4.380 10.00 10.00 1000.000 0.00 1:GLN_8:HN 1:GLN_8:HA -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:GLN_8:HN 1:GLN_8:HBS -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:GLN_8:HN 1:GLN_8:HG* -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_8:HN 1:GLY_9:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:GLN_8:HE21 1:GLN_8:HG* -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:GLN_8:HA 1:GLY_9:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_8:HG* 1:GLN_8:HE22 -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:GLY_9:HN 1:GLY_9:HA1 -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:GLY_9:HN 1:GLY_9:HA2 -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:GLY_9:HN 1:ASP-_10:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:GLY_9:HN 1:ASP-_11:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLY_9:HN 1:PHE_29:HE1 -1.000 4.780 4.380 10.00 10.00 1000.000 0.00 1:GLY_9:HN 1:PHE_29:HZ -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:GLY_9:HA1 1:ASP-_10:HN -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 !none in 60ms !:GLY_9:HA1 1:ASP-_11:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 !very very weak in 60ms increase to 4.38 from 3.702 1:GLY_9:HA2 1:ASP-_10:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ASP-_10:HN 1:ASP-_10:HA -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:ASP-_10:HN 1:ASP-_10:HBR -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ASP-_10:HN 1:ASP-_10:HBS -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ASP-_10:HN 1:ASP-_11:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:ASP-_10:HBR 1:ASP-_11:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_10:HBS 1:ASP-_11:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_11:HN 1:ASP-_11:HBR -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:ASP-_11:HN 1:ASP-_11:HBS -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:ASP-_11:HN 1:GLN_12:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_11:HN 1:GLY_25:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_11:HN 1:GLY_25:HA1 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ASP-_11:HA 1:GLN_12:HN -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:ASP-_11:HA 1:GLU-_13:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_11:HBR 1:GLN_12:HN -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ASP-_11:HBR 1:GLU-_13:HN -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:ASP-_11:HBR 1:GLY_25:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_11:HBS 1:GLN_12:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:ASP-_11:HBS 1:GLU-_13:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:ASP-_11:HBS 1:GLY_25:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_12:HN 1:GLN_12:HA -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLN_12:HN 1:GLN_12:HBR -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:GLN_12:HN 1:GLN_12:HBS -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_12:HN 1:GLN_12:HG1 -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_12:HN 1:GLN_12:HG2 -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_12:HN 1:GLU-_13:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:GLN_12:HE21 1:GLN_12:HG2 -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:GLN_12:HA 1:GLU-_13:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_12:HE21 1:GLN_12:HG1 -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_12:HBR 1:GLU-_13:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLN_12:HBS 1:GLU-_13:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:GLN_12:HG1 1:GLN_12:HE22 -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:GLN_12:HG2 1:GLN_12:HE22 -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:GLU-_13:HG* 1:GLU-_13:HN -1.000 4.500 3.500 10.00 10.00 1000.000 0.00 1:GLU-_13:HG* 1:LYS+_14:HN -1.000 4.702 3.702 10.00 10.00 1000.000 0.00 1:GLU-_13:HN 1:GLU-_13:HA -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:GLU-_13:HN 1:GLU-_13:HBR -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:GLU-_13:HN 1:GLU-_13:HBS -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLU-_13:HN 1:LYS+_14:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:GLU-_13:HN 1:PRO_24:HA -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:GLU-_13:HA 1:LYS+_14:HN -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:GLU-_13:HBR 1:LYS+_14:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:GLU-_13:HBS 1:LYS+_14:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:LYS+_14:HG* 1:LYS+_14:HN -1.000 4.702 3.702 10.00 10.00 1000.000 0.00 1:LYS+_14:HG* 1:CYS_15:HN -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:LYS+_14:HG* 1:CYS_22:HN -1.000 6.500 5.500 10.00 10.00 1000.000 0.00 1:LYS+_14:HN 1:LYS+_14:HA -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:LYS+_14:HN 1:LYS+_14:HBR -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:LYS+_14:HN 1:LYS+_14:HBS -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:LYS+_14:HN 1:CYS_15:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:LYS+_14:HN 1:PRO_24:HB* -1.000 6.500 5.500 10.00 10.00 1000.000 0.00 1:LYS+_14:HN 1:PRO_24:HA -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:LYS+_14:HN 1:PRO_24:HD1 -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:LYS+_14:HN 1:PRO_24:HD2 -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:CYS_15:HN 1:CYS_15:HA -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:CYS_15:HN 1:CYS_15:HBR -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:CYS_15:HN 1:CYS_15:HBS -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:CYS_15:HN 1:LEU_16:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:CYS_15:HN 1:GLU-_21:HA -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:CYS_15:HN 1:CYS_22:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:CYS_15:HA 1:LEU_16:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:CYS_15:HBR 1:LEU_16:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:CYS_15:HBS 1:LEU_16:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:LEU_16:HB* 1:LEU_16:HN -1.000 3.958 2.958 10.00 10.00 1000.000 0.00 1:LEU_16:HB* 1:CYS_17:HN -1.000 4.915 3.915 10.00 10.00 1000.000 0.00 1:LEU_16:HN 1:LEU_16:HA -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:LEU_16:HN 1:LEU_16:HG -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:LEU_16:HN 1:LEU_16:HD* -1.000 6.102 3.702 10.00 10.00 1000.000 0.00 1:LEU_16:HA 1:CYS_17:HN -1.000 2.644 2.644 10.00 10.00 1000.000 0.00 1:LEU_16:HA 1:GLU-_21:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:LEU_16:HA 1:CYS_22:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:LEU_16:HD* 1:GLU-_21:HN -1.000 6.102 3.702 10.00 10.00 1000.000 0.00 !prob s d from 16hb* !:LEU_16:HG 1:CYS_17:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:LEU_16:HD* 1:CYS_17:HN -1.000 5.900 3.500 10.00 10.00 1000.000 0.00 1:LEU_16:HD* 1:LYS+_19:HN -1.000 6.541 4.141 10.00 10.00 1000.000 0.00 1:LEU_16:HD* 1:ASP-_20:HN -1.000 6.541 4.141 10.00 10.00 1000.000 0.00 1:CYS_17:HN 1:CYS_17:HA -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:CYS_17:HN 1:CYS_17:HBR -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:CYS_17:HN 1:CYS_17:HBS -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:CYS_17:HN 1:LYS+_19:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:CYS_17:HN 1:ASP-_20:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:CYS_17:HN 1:GLU-_21:HA -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:CYS_17:HN 1:CYS_22:HBR -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:CYS_17:HN 1:CYS_22:HBS -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 !most likely s d through 17ha !:CYS_17:HBR 1:ASN_18:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 !:CYS_17:HBS 1:ASN_18:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:CYS_17:HBR 1:ASP-_20:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:CYS_17:HBR 1:CYS_22:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:CYS_17:HBR 1:CYS_38:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:CYS_17:HBS 1:CYS_22:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASN_18:HN 1:ASN_18:HA -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:ASN_18:HN 1:ASN_18:HBR -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ASN_18:HN 1:ASN_18:HBS -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ASN_18:HN 1:LYS+_19:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ASN_18:HN 1:ASP-_20:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASN_18:HN 1:PRO_36:HB* -1.000 5.380 4.380 10.00 10.00 1000.000 0.00 1:ASN_18:HN 1:PRO_36:HG* -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:ASN_18:HD22 1:ASN_18:HBR -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:ASN_18:HD21 1:LYS+_19:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ASN_18:HA 1:LYS+_19:HN -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:ASN_18:HD22 1:PRO_36:HD1 -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASN_18:HD22 1:ASN_18:HBS -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:ASN_18:HD22 1:ASP-_35:HBR -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ASN_18:HD22 1:ASP-_35:HBS -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:ASN_18:HD22 1:LYS+_19:HG1 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 !almost none in 60ms !:ASN_18:HBR 1:ASN_18:HD21 -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ASN_18:HBR 1:LYS+_19:HN -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:ASN_18:HBR 1:ASP-_20:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ASN_18:HBS 1:ASN_18:HD21 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ASN_18:HD22 1:LYS+_19:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ASN_18:HBS 1:LYS+_19:HN -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:ASN_18:HD21 1:PRO_36:HD1 -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:ASN_18:HD21 1:ASP-_35:HBR -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:ASN_18:HD21 1:ASP-_35:HBS -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ASN_18:HD21 1:LYS+_19:HG1 -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:LYS+_19:HB* 1:LYS+_19:HN -1.000 4.129 3.129 10.00 10.00 1000.000 0.00 1:LYS+_19:HB* 1:ASP-_20:HN -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:LYS+_19:HN 1:LYS+_19:HA -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:LYS+_19:HN 1:LYS+_19:HG1 -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:LYS+_19:HN 1:LYS+_19:HG2 -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:LYS+_19:HN 1:ASP-_20:HN -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:LYS+_19:HA 1:ASP-_20:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:LYS+_19:HG1 1:ASP-_20:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_20:HN 1:ASP-_20:HA -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ASP-_20:HN 1:ASP-_20:HBR -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ASP-_20:HN 1:ASP-_20:HBS -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:ASP-_20:HN 1:GLU-_21:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_20:HA 1:GLU-_21:HN -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:ASP-_20:HBR 1:GLU-_21:HN -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ASP-_20:HBS 1:GLU-_21:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLU-_21:HN 1:GLU-_21:HA -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLU-_21:HN 1:GLU-_21:HBR -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLU-_21:HN 1:GLU-_21:HBS -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:GLU-_21:HN 1:GLU-_21:HG1 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLU-_21:HN 1:GLU-_21:HG2 -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLU-_21:HA 1:CYS_22:HN -1.000 2.797 2.797 10.00 10.00 1000.000 0.00 1:GLU-_21:HBR 1:CYS_22:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:GLU-_21:HBS 1:CYS_22:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:CYS_22:HN 1:CYS_22:HA -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:CYS_22:HN 1:CYS_22:HBR -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:CYS_22:HN 1:CYS_22:HBS -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:CYS_22:HBS 1:CYS_38:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:PRO_23:HBR 1:GLN_26:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 !this is all s d thru aliphatics !:PRO_23:HG2 1:GLN_26:HE21 -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 !:PRO_23:HG2 1:GLN_26:HE22 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 !:PRO_23:HD1 1:GLN_26:HE22 -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:PRO_24:HB* 1:GLY_25:HN -1.000 4.915 3.915 10.00 10.00 1000.000 0.00 1:PRO_24:HA 1:GLY_25:HN -1.000 2.797 2.797 10.00 10.00 1000.000 0.00 1:PRO_24:HA 1:GLN_26:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:PRO_24:HA 1:CYS_27:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 !this is all s d thru aliphatics !:PRO_24:HG2 1:GLN_26:HE21 -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 !:PRO_24:HG2 1:GLN_26:HE22 -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:GLY_25:HN 1:GLY_25:HA1 -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:GLY_25:HN 1:GLY_25:HA2 -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLY_25:HN 1:GLN_26:HN -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLY_25:HA1 1:GLN_26:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLY_25:HA1 1:CYS_27:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:GLY_25:HA2 1:GLN_26:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:GLN_26:HB1 1:GLN_26:HN -1.000 4.129 3.129 10.00 10.00 1000.000 0.00 1:GLN_26:HB1 1:GLN_26:HE21 -1.000 4.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_26:HB1 1:GLN_26:HE22 -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:GLN_26:HB1 1:CYS_27:HN -1.000 5.633 4.633 10.00 10.00 1000.000 0.00 1:GLN_26:HN 1:GLN_26:HA -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLN_26:HN 1:GLN_26:HG2 -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLN_26:HN 1:GLN_26:HB2 -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_26:HN 1:CYS_27:HN -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:GLN_26:HA 1:GLN_26:HE21 -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:GLN_26:HA 1:CYS_27:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_26:HA 1:ARG+_28:NH2 -1.000 5.000 5.000 10.00 10.00 1000.000 0.00 1:GLN_26:HA 1:GL-C_39:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:GLN_26:HE21 1:GLN_26:HB2 -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:GLN_26:HE21 1:GLN_26:HG2 -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:GLN_26:HG2 1:GLN_26:HE22 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLN_26:HB2 1:GLN_26:HE22 -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:GLN_26:HB2 1:GL-C_39:HN -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:CYS_27:HN 1:CYS_27:HA -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:CYS_27:HN 1:CYS_27:HBR -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:CYS_27:HN 1:CYS_27:HBS -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:CYS_27:HN 1:ARG+_28:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:CYS_27:HA 1:ARG+_28:HN -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:CYS_27:HA 1:GL-C_39:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:CYS_27:HBR 1:ARG+_28:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:CYS_27:HBS 1:ARG+_28:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ARG+_28:HG* 1:ARG+_28:HN -1.000 4.309 3.309 10.00 10.00 1000.000 0.00 1:ARG+_28:HG* 1:ARG+_28:HE -1.000 4.129 3.129 10.00 10.00 1000.000 0.00 1:ARG+_28:HG* 1:PHE_29:HN -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:ARG+_28:HG* 1:GL-C_39:HN -1.000 4.702 3.702 10.00 10.00 1000.000 0.00 1:ARG+_28:HD* 1:ARG+_28:HN -1.000 5.633 4.633 10.00 10.00 1000.000 0.00 1:ARG+_28:HD* 1:ARG+_28:HE -1.000 4.129 3.129 10.00 10.00 1000.000 0.00 1:ARG+_28:HD* 1:PHE_29:HN -1.000 5.380 4.380 10.00 10.00 1000.000 0.00 1:ARG+_28:HN 1:ARG+_28:HA -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ARG+_28:HN 1:ARG+_28:HBR -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:ARG+_28:HN 1:ARG+_28:HBS -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ARG+_28:HN 1:PHE_29:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ARG+_28:HN 1:PHE_29:HD1 -1.000 5.900 5.500 10.00 10.00 1000.000 0.00 1:ARG+_28:HN 1:TYR_37:HN -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ARG+_28:HN 1:TYR_37:HE1 -1.000 5.033 4.633 10.00 10.00 1000.000 0.00 1:ARG+_28:HN 1:CYS_38:HA -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ARG+_28:HA 1:PHE_29:HN -1.000 2.797 2.797 10.00 10.00 1000.000 0.00 1:ARG+_28:HBR 1:ARG+_28:HE -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:ARG+_28:HBR 1:PHE_29:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ARG+_28:HBR 1:TYR_37:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ARG+_28:HBS 1:ARG+_28:HE -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:ARG+_28:HBS 1:PHE_29:HN -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ARG+_28:HBS 1:TYR_37:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ARG+_28:HE 1:GL-C_39:HB* -1.000 5.141 4.141 10.00 10.00 1000.000 0.00 1:ARG+_28:HE 1:GL-C_39:HG* -1.000 5.380 4.380 10.00 10.00 1000.000 0.00 1:PHE_29:HB* 1:PHE_29:HN -1.000 4.129 3.129 10.00 10.00 1000.000 0.00 1:PHE_29:HN 1:PHE_29:HD1 -1.000 3.529 3.129 10.00 10.00 1000.000 0.00 1:PHE_29:HN 1:PRO_30:HD2 -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:PRO_30:HA 1:ARG+_31:HN -1.000 2.500 2.500 10.00 10.00 1000.000 0.00 1:PRO_30:HBR 1:ARG+_31:HN -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:PRO_30:HBS 1:ARG+_31:HN -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 !both are probably s d from 34hbx !:PRO_30:HG1 1:ALA_34:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 !:PRO_30:HG2 1:ALA_34:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:PRO_30:HG1 1:ASP-_35:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 !this is most likely s d from 30gs and 30bs !:PRO_30:HD2 1:ARG+_31:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:PRO_30:HD2 1:TYR_37:HN -1.000 4.141 4.141 10.00 10.00 1000.000 0.00 1:ARG+_31:HG* 1:ARG+_31:HN -1.000 4.500 3.500 10.00 10.00 1000.000 0.00 1:ARG+_31:HG* 1:ARG+_31:HE -1.000 5.633 4.633 10.00 10.00 1000.000 0.00 1:ARG+_31:HG* 1:GLY_32:HN -1.000 4.915 3.915 10.00 10.00 1000.000 0.00 1:ARG+_31:HD* 1:ARG+_31:HN -1.000 5.380 4.380 10.00 10.00 1000.000 0.00 1:ARG+_31:HD* 1:ARG+_31:HE -1.000 4.309 3.309 10.00 10.00 1000.000 0.00 1:ARG+_31:HD* 1:GLY_32:HN -1.000 6.500 5.500 10.00 10.00 1000.000 0.00 1:ARG+_31:HN 1:ARG+_31:HA -1.000 2.797 2.797 10.00 10.00 1000.000 0.00 !probably overlaps with 31hg1 increase to 3.702 from 3.309 1:ARG+_31:HN 1:ARG+_31:HB2 -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ARG+_31:HN 1:ARG+_31:HB1 -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:ARG+_31:HN 1:ALA_34:HB* -1.000 5.380 4.380 10.00 10.00 1000.000 0.00 1:ARG+_31:HA 1:GLY_32:HN -1.000 2.797 2.797 10.00 10.00 1000.000 0.00 1:ARG+_31:HB2 1:GLY_32:HN -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:ARG+_31:HB1 1:GLY_32:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GLY_32:HN 1:GLY_32:HA1 -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:GLY_32:HN 1:GLY_32:HA2 -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:GLY_32:HA1 1:ASP-_33:HN -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:GLY_32:HA1 1:ALA_34:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:GLY_32:HA2 1:ASP-_33:HN -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:GLY_32:HA2 1:ALA_34:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_33:HN 1:ASP-_33:HA -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ASP-_33:HN 1:ASP-_33:HB2 -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 1:ASP-_33:HN 1:ASP-_33:HB1 -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:ASP-_33:HN 1:ALA_34:HB* -1.000 5.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_33:HN 1:ALA_34:HN -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:ASP-_33:HA 1:ALA_34:HN -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:ASP-_33:HB2 1:ALA_34:HN -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 1:ASP-_33:HB1 1:ALA_34:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:ALA_34:HB* 1:ALA_34:HN -1.000 3.644 2.644 10.00 10.00 1000.000 0.00 1:ALA_34:HB* 1:ASP-_35:HN -1.000 3.644 2.644 10.00 10.00 1000.000 0.00 1:ALA_34:HN 1:ALA_34:HA -1.000 3.500 3.500 10.00 10.00 1000.000 0.00 !increase to 4.129 it is much weaker than 33hn-34hn 1:ALA_34:HN 1:ASP-_35:HN -1.000 4.129 4.129 10.00 10.00 1000.000 0.00 1:ALA_34:HA 1:ASP-_35:HN -1.000 2.500 2.500 10.00 10.00 1000.000 0.00 1:ASP-_35:HN 1:ASP-_35:HA -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 !much smaller in 60ms than hbs increase to 3.702 from 3.31 1:ASP-_35:HN 1:ASP-_35:HBR -1.000 3.702 3.702 10.00 10.00 1000.000 0.00 1:ASP-_35:HN 1:ASP-_35:HBS -1.000 2.797 2.797 10.00 10.00 1000.000 0.00 !both 36ds are almost absent in 60ms !:ASP-_35:HN 1:PRO_36:HD1 -1.000 4.633 4.633 10.00 10.00 1000.000 0.00 !this one is barely in 60ms increase to 5.500 from 4.141 1:ASP-_35:HN 1:PRO_36:HD2 -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:PRO_36:HB* 1:TYR_37:HN -1.000 4.500 3.500 10.00 10.00 1000.000 0.00 1:TYR_37:HB* 1:TYR_37:HN -1.000 4.500 3.500 10.00 10.00 1000.000 0.00 1:TYR_37:HB* 1:CYS_38:HN -1.000 4.129 3.129 10.00 10.00 1000.000 0.00 1:TYR_37:HN 1:TYR_37:HD2 -1.000 3.709 3.309 10.00 10.00 1000.000 0.00 1:TYR_37:HN 1:CYS_38:HN -1.000 5.500 5.500 10.00 10.00 1000.000 0.00 1:TYR_37:HD1 1:CYS_38:HN -1.000 4.315 3.915 10.00 10.00 1000.000 0.00 1:TYR_37:HD1 1:GL-C_39:HN -1.000 4.780 4.380 10.00 10.00 1000.000 0.00 1:TYR_37:HE1 1:GL-C_39:HN -1.000 5.900 5.500 10.00 10.00 1000.000 0.00 1:CYS_38:HN 1:CYS_38:HA -1.000 3.915 3.915 10.00 10.00 1000.000 0.00 1:CYS_38:HN 1:CYS_38:HBR -1.000 3.129 3.129 10.00 10.00 1000.000 0.00 1:CYS_38:HN 1:CYS_38:HBS -1.000 3.309 3.309 10.00 10.00 1000.000 0.00 1:CYS_38:HA 1:GL-C_39:HN -1.000 2.958 2.958 10.00 10.00 1000.000 0.00 1:CYS_38:HBR 1:GL-C_39:HN -1.000 4.380 4.380 10.00 10.00 1000.000 0.00 1:GL-C_39:HB* 1:GL-C_39:HN -1.000 4.129 3.129 10.00 10.00 1000.000 0.00 1:GL-C_39:HG* 1:GL-C_39:HN -1.000 4.702 3.702 10.00 10.00 1000.000 0.00 1:GL-C_39:HN 1:GL-C_39:HA -1.000 3.129 3.129 10.00 10.00 1000.000 0.00
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