NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
22054 | 2j52 | cing | 1-original | 1 | unknown | chemical shift difference |
!Changes in measured proton chemical shifts going from 30 bar to 2 kbar !HN protons 2 t hn 0.065 3 y hn 0.139 4 k hn 0.045 5 l hn -0.058 6 i hn -0.033 7 l hn 0.009 8 n hn 0.024 9 g hn 0.124 10 k hn -0.098 11 t hn 0.000 12 l hn -0.103 13 k hn 0.197 14 g hn 0.093 15 e hn 0.122 16 t hn -0.073 17 t hn 0.025 18 t hn -0.003 19 e hn 0.152 20 a hn 0.064 21 v hn 0.039 22 d hn -0.043 23 a hn 0.085 24 a hn 0.136 25 t hn -0.003 26 a hn -0.055 27 e hn 0.138 28 k hn -0.042 29 v hn -0.172 30 f hn -0.042 31 k hn 0.086 32 q hn -0.115 33 y hn 0.106 34 a hn 0.108 35 n hn -0.212 36 d hn -0.031 37 n hn 0.041 38 g hn -0.045 39 v hn -0.016 40 d hn 0.205 41 g hn -0.167 42 e hn -0.046 43 w hn 0.110 44 t hn -0.019 45 y hn 0.050 46 d hn 0.046 47 d hn 0.068 48 a hn 0.060 49 t hn -0.029 50 k hn -0.010 51 t hn 0.002 52 f hn 0.129 53 t hn -0.029 54 v hn 0.036 55 t hn 0.088 56 e hn 0.157 !Side chain amide 43 w he1 -0.022 !Ha 2 t ha 0.000 3 y ha -0.014 4 k ha -0.061 5 l ha 0.000 6 i ha -0.065 7 l ha 0.041 8 n ha -0.082 10 k ha -0.026 11 t ha -0.027 12 l ha -0.055 13 k ha -0.064 15 e ha -0.095 16 t ha 0.000 17 t ha -0.067 18 t ha 0.000 19 e ha -0.089 20 a ha 0.000 21 v ha -0.012 22 d ha -0.064 23 a ha -0.047 24 a ha -0.043 25 t ha -0.049 26 a ha -0.040 27 e ha -0.135 28 k ha -0.040 29 v ha 0.011 30 f ha 0.000 31 k ha -0.026 32 q ha -0.012 33 y ha -0.054 34 a ha -0.028 35 n ha -0.029 36 d ha -0.052 37 n ha 0.000 39 v ha -0.023 40 d ha 0.000 42 e ha 0.000 43 w ha -0.023 44 t ha 0.000 45 y ha 0.000 47 d ha -0.091 48 a ha -0.045 49 t ha -0.003 50 k ha -0.017 51 t ha -0.033 52 f ha -0.068 53 t ha -0.050 54 v ha -0.086 55 t ha 0.000 56 e ha -0.070 !Non degenerate methyl 2 t hg2+ -0.028 6 i hg2+ -0.044 6 i hd1+ -0.057 11 t hg2+ -0.038 16 t hg2+ -0.196 17 t hg2+ -0.031 18 t hg2+ -0.090 20 a hb+ -0.052 23 a hb+ -0.050 24 a hb+ -0.049 25 t hg2+ -0.025 26 a hb+ -0.066 34 a hb+ -0.014 44 t hg2+ -0.047 48 a hb+ -0.041 49 t hg2+ -0.044 51 t hg2+ -0.064 53 t hg2+ -0.067 55 t hg2+ -0.036 !Degenerate protons and methyls: only the summed shift change is used !Degenerate methyl 5 l hd1+ -0.006 hd2+ -0.060 7 l hd1+ 0.000 hd2+ 0.000 12 l hd1+ -0.018 hd2+ -0.043 21 v hg1+ -0.045 hg2+ -0.060 29 v hg1+ -0.041 hg2+ -0.031 39 v hg1+ -0.031 hg2+ -0.046 54 v hg1+ 0.074 hg2+ 0.017 !Other degenerate 3 y hb1 -0.018 hb2 -0.018 4 k hb1 -0.044 hb2 -0.038 4 k hd1 -0.055 hd2 -0.055 4 k he1 -0.044 he2 -0.044 4 k hg1 -0.022 hg2 -0.066 5 l hb1 -0.113 hb2 -0.114 6 i hg11 -0.079 hg12 -0.014 7 l hb1 -0.051 hb2 -0.045 8 n hb1 -0.085 hb2 0.033 9 g ha1 -0.087 ha2 -0.026 10 k hb1 -0.014 hb2 -0.016 10 k hd1 -0.060 hd2 -0.059 10 k he1 -0.025 he2 0.000 10 k hg1 0.000 hg2 0.000 12 l hb1 -0.078 hb2 0.022 13 k hb1 -0.052 hb2 -0.026 13 k hd1 -0.050 hd2 -0.029 13 k he1 -0.062 he2 -0.062 13 k hg1 0.000 hg2 0.000 14 g ha1 -0.107 ha2 0.097 15 e hb1 -0.042 hb2 -0.043 15 e hg1 -0.022 hg2 -0.022 19 e hb1 -0.042 hb2 -0.055 19 e hg1 -0.038 hg2 -0.052 27 e hb1 -0.076 hb2 -0.052 27 e hg1 -0.058 hg2 -0.083 28 k hb1 -0.097 hb2 -0.050 28 k hd1 -0.052 hd2 -0.053 28 k he1 -0.044 he2 -0.055 28 k hg1 -0.052 hg2 0.000 30 f hb1 -0.018 hb2 -0.029 31 k hb1 -0.048 hb2 -0.046 31 k hd1 -0.078 hd2 -0.095 31 k he1 -0.053 he2 -0.183 31 k hg1 -0.049 hg2 -0.086 32 q hb1 -0.049 hb2 -0.054 32 q hg1 -0.084 hg2 -0.034 33 y hb1 -0.046 hb2 -0.045 36 d hb1 -0.022 hb2 0.000 37 n hb1 -0.009 hb2 -0.013 38 g ha1 -0.035 ha2 -0.035 40 d hb1 0.000 hb2 0.000 41 g ha1 0.060 ha2 -0.149 42 e hb1 -0.025 hb2 -0.028 42 e hg1 0.000 hg2 0.000 43 w hb1 0.053 hb2 -0.071 45 y hb1 -0.037 hb2 -0.047 46 d hb1 -0.071 hb2 -0.037 50 k hb1 -0.156 hb2 -0.030 50 k hd1 -0.074 hd2 -0.257 50 k he1 -0.069 he2 -0.058 50 k hg1 -0.036 hg2 -0.067 52 f hb1 -0.009 hb2 -0.031 56 e hb1 -0.053 hb2 -0.009 56 e hg1 -0.078 hg2 -0.078 !Other non-degenerate 2 t hb -0.041 5 l hg -0.088 6 i hb -0.047 7 l hg -0.081 11 t hb 0.004 12 l hg 0.004 16 t hb -0.154 17 t hb -0.012 18 t hb -0.078 21 v hb -0.020 25 t hb -0.037 29 v hb -0.031 39 v hb -0.049 44 t hb -0.008 49 t hb -0.050 51 t hb -0.068 53 t hb -0.050 54 v hb -0.213 55 t hb -0.052
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