data_11050_sparta
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 11050
_Entry.PDB_ID 2RMY
_Entry.NMR_STAR_version 3.0.9.100
save_
save_delta_chem_shifts_single
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_single
_Entity_delta_chem_shifts.Conformer_type "single"
_Entity_delta_chem_shifts.Conformer_count 10
_Entity_delta_chem_shifts.Best_conformer 1
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Conformer_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 6 . 1 1 1 A 2 2 ALA H H 2 8.341 8.463 -0.122 1
1 7 . 1 1 1 A 2 2 ALA HA H 2 4.257 4.543 -0.286 1
1 11 . 1 1 1 A 2 2 ALA N N 2 128.151 120.257 7.894 1
1 12 . 1 1 1 A 3 3 GLU H H 3 8.123 8.744 -0.621 1
1 13 . 1 1 1 A 3 3 GLU HA H 3 4.291 3.987 0.304 1
1 18 . 1 1 1 A 3 3 GLU N N 3 119.217 117.380 1.837 1
1 19 . 1 1 1 A 4 4 MET H H 4 8.182 8.091 0.091 1
1 20 . 1 1 1 A 4 4 MET HA H 4 4.354 4.080 0.274 1
1 25 . 1 1 1 A 4 4 MET N N 4 122.534 117.624 4.910 1
1 26 . 1 1 1 A 5 5 GLY H H 5 8.264 7.949 0.315 1
1 27 . 1 1 1 A 5 5 GLY HA2 H 5 4.008 4.039 -0.031 1
1 28 . 1 1 1 A 5 5 GLY HA3 H 5 3.935 4.039 -0.104 1
1 29 . 1 1 1 A 5 5 GLY N N 5 111.280 106.593 4.687 1
1 30 . 1 1 1 A 6 6 SER H H 6 8.159 8.193 -0.034 1
1 31 . 1 1 1 A 6 6 SER HA H 6 4.342 4.370 -0.028 1
1 34 . 1 1 1 A 6 6 SER N N 6 117.242 119.463 -2.221 1
1 35 . 1 1 1 A 7 7 LYS H H 7 8.188 7.736 0.452 1
1 36 . 1 1 1 A 7 7 LYS HA H 7 4.236 4.173 0.063 1
1 45 . 1 1 1 A 7 7 LYS N N 7 123.055 121.557 1.498 1
1 46 . 1 1 1 A 8 8 GLY H H 8 8.049 8.200 -0.151 1
1 47 . 1 1 1 A 8 8 GLY HA2 H 8 3.913 3.646 0.267 1
1 48 . 1 1 1 A 8 8 GLY HA3 H 8 3.806 3.646 0.160 1
1 49 . 1 1 1 A 8 8 GLY N N 8 109.733 108.390 1.343 1
1 50 . 1 1 1 A 9 9 VAL H H 9 7.768 7.703 0.065 1
1 51 . 1 1 1 A 9 9 VAL HA H 9 3.891 3.886 0.005 1
1 59 . 1 1 1 A 9 9 VAL N N 9 121.474 119.716 1.758 1
1 60 . 1 1 1 A 10 10 THR H H 10 7.715 7.541 0.174 1
1 61 . 1 1 1 A 10 10 THR HA H 10 4.204 4.137 0.067 1
1 66 . 1 1 1 A 10 10 THR N N 10 117.703 117.293 0.410 1
1 67 . 1 1 1 A 11 11 ALA H H 11 8.389 8.376 0.013 1
1 68 . 1 1 1 A 11 11 ALA HA H 11 4.008 4.036 -0.028 1
1 72 . 1 1 1 A 11 11 ALA N N 11 125.631 123.365 2.266 1
1 73 . 1 1 1 A 12 12 GLY H H 12 8.261 8.183 0.078 1
1 74 . 1 1 1 A 12 12 GLY HA2 H 12 3.912 3.801 0.111 1
1 75 . 1 1 1 A 12 12 GLY HA3 H 12 3.809 3.801 0.008 1
1 76 . 1 1 1 A 12 12 GLY N N 12 107.084 105.407 1.677 1
1 77 . 1 1 1 A 13 13 LYS H H 13 7.878 8.005 -0.127 1
1 78 . 1 1 1 A 13 13 LYS HA H 13 4.051 4.121 -0.070 1
1 87 . 1 1 1 A 13 13 LYS N N 13 124.174 121.189 2.985 1
1 88 . 1 1 1 A 14 14 ILE H H 14 7.981 7.600 0.381 1
1 89 . 1 1 1 A 14 14 ILE HA H 14 3.739 3.674 0.065 1
1 99 . 1 1 1 A 14 14 ILE N N 14 121.478 120.307 1.171 1
1 100 . 1 1 1 A 15 15 ALA H H 15 8.445 8.149 0.296 1
1 101 . 1 1 1 A 15 15 ALA HA H 15 3.846 3.976 -0.130 1
1 105 . 1 1 1 A 15 15 ALA N N 15 123.052 123.238 -0.186 1
1 106 . 1 1 1 A 16 16 SER H H 16 8.011 7.753 0.258 1
1 107 . 1 1 1 A 16 16 SER HA H 16 4.185 4.102 0.083 1
1 110 . 1 1 1 A 16 16 SER N N 16 112.930 112.950 -0.020 1
1 111 . 1 1 1 A 17 17 ASN H H 17 7.851 7.981 -0.130 1
1 112 . 1 1 1 A 17 17 ASN HA H 17 4.489 4.505 -0.016 1
1 117 . 1 1 1 A 17 17 ASN N N 17 122.427 120.190 2.237 1
1 119 . 1 1 1 A 18 18 VAL H H 18 8.433 8.268 0.165 1
1 120 . 1 1 1 A 18 18 VAL HA H 18 3.564 3.757 -0.193 1
1 128 . 1 1 1 A 18 18 VAL N N 18 121.996 116.295 5.701 1
1 129 . 1 1 1 A 19 19 GLN H H 19 8.360 8.135 0.225 1
1 130 . 1 1 1 A 19 19 GLN HA H 19 3.842 4.014 -0.172 1
1 137 . 1 1 1 A 19 19 GLN N N 19 121.013 121.071 -0.058 1
1 139 . 1 1 1 A 20 20 LYS H H 20 7.664 7.275 0.389 1
1 140 . 1 1 1 A 20 20 LYS HA H 20 4.003 4.136 -0.133 1
1 149 . 1 1 1 A 20 20 LYS N N 20 119.657 118.546 1.111 1
1 150 . 1 1 1 A 21 21 LYS H H 21 7.712 7.861 -0.149 1
1 151 . 1 1 1 A 21 21 LYS HA H 21 4.135 4.184 -0.049 1
1 160 . 1 1 1 A 21 21 LYS N N 21 120.661 120.945 -0.284 1
1 161 . 1 1 1 A 22 22 LEU H H 22 8.192 7.809 0.383 1
1 162 . 1 1 1 A 22 22 LEU HA H 22 4.182 4.127 0.055 1
1 172 . 1 1 1 A 22 22 LEU N N 22 120.581 119.565 1.016 1
1 173 . 1 1 1 A 23 23 THR H H 23 7.990 8.104 -0.114 1
1 174 . 1 1 1 A 23 23 THR HA H 23 4.045 3.910 0.135 1
1 179 . 1 1 1 A 23 23 THR N N 23 115.621 113.357 2.264 1
1 180 . 1 1 1 A 24 24 ARG H H 24 7.799 8.060 -0.261 1
1 181 . 1 1 1 A 24 24 ARG HA H 24 4.078 4.036 0.042 1
1 189 . 1 1 1 A 24 24 ARG N N 24 123.192 121.055 2.137 1
1 191 . 1 1 1 A 25 25 ALA H H 25 8.080 8.017 0.063 1
1 192 . 1 1 1 A 25 25 ALA HA H 25 4.023 4.086 -0.063 1
1 196 . 1 1 1 A 25 25 ALA N N 25 123.717 121.770 1.947 1
1 197 . 1 1 1 A 26 26 GLN H H 26 8.317 7.822 0.495 1
1 198 . 1 1 1 A 26 26 GLN HA H 26 3.841 3.951 -0.110 1
1 205 . 1 1 1 A 26 26 GLN N N 26 118.677 117.862 0.815 1
1 207 . 1 1 1 A 27 27 GLU H H 27 7.913 7.800 0.113 1
1 208 . 1 1 1 A 27 27 GLU HA H 27 4.004 4.086 -0.082 1
1 213 . 1 1 1 A 27 27 GLU N N 27 118.496 119.832 -1.336 1
1 214 . 1 1 1 A 28 28 LYS H H 28 7.857 7.767 0.090 1
1 215 . 1 1 1 A 28 28 LYS HA H 28 4.068 4.204 -0.136 1
1 224 . 1 1 1 A 28 28 LYS N N 28 120.774 121.274 -0.500 1
1 225 . 1 1 1 A 29 29 VAL H H 29 8.035 8.047 -0.012 1
1 226 . 1 1 1 A 29 29 VAL HA H 29 3.597 3.817 -0.220 1
1 234 . 1 1 1 A 29 29 VAL N N 29 120.353 118.926 1.427 1
1 235 . 1 1 1 A 30 30 LEU H H 30 8.105 7.748 0.357 1
1 236 . 1 1 1 A 30 30 LEU HA H 30 4.011 4.215 -0.204 1
1 246 . 1 1 1 A 30 30 LEU N N 30 120.674 121.743 -1.069 1
1 247 . 1 1 1 A 31 31 GLN H H 31 7.741 8.264 -0.523 1
1 248 . 1 1 1 A 31 31 GLN HA H 31 4.007 4.126 -0.119 1
1 255 . 1 1 1 A 31 31 GLN N N 31 117.642 118.885 -1.243 1
1 257 . 1 1 1 A 32 32 LYS H H 32 7.581 8.029 -0.448 1
1 258 . 1 1 1 A 32 32 LYS HA H 32 4.176 4.132 0.044 1
1 267 . 1 1 1 A 32 32 LYS N N 32 119.328 121.124 -1.796 1
1 268 . 1 1 1 A 33 33 LEU H H 33 7.780 7.825 -0.045 1
1 269 . 1 1 1 A 33 33 LEU HA H 33 4.112 3.936 0.176 1
1 279 . 1 1 1 A 33 33 LEU N N 33 119.522 118.461 1.061 1
1 6 . 2 1 1 A 2 2 ALA H H 2 8.341 9.318 -0.977 1
1 7 . 2 1 1 A 2 2 ALA HA H 2 4.257 3.940 0.317 1
1 11 . 2 1 1 A 2 2 ALA N N 2 128.151 128.038 0.113 1
1 12 . 2 1 1 A 3 3 GLU H H 3 8.123 8.439 -0.316 1
1 13 . 2 1 1 A 3 3 GLU HA H 3 4.291 3.938 0.353 1
1 18 . 2 1 1 A 3 3 GLU N N 3 119.217 108.052 11.165 1
1 19 . 2 1 1 A 4 4 MET H H 4 8.182 8.494 -0.312 1
1 20 . 2 1 1 A 4 4 MET HA H 4 4.354 4.208 0.146 1
1 25 . 2 1 1 A 4 4 MET N N 4 122.534 111.875 10.659 1
1 26 . 2 1 1 A 5 5 GLY H H 5 8.264 8.429 -0.165 1
1 27 . 2 1 1 A 5 5 GLY HA2 H 5 4.008 4.172 -0.164 1
1 28 . 2 1 1 A 5 5 GLY HA3 H 5 3.935 4.172 -0.237 1
1 29 . 2 1 1 A 5 5 GLY N N 5 111.280 109.333 1.947 1
1 30 . 2 1 1 A 6 6 SER H H 6 8.159 9.154 -0.995 1
1 31 . 2 1 1 A 6 6 SER HA H 6 4.342 4.273 0.069 1
1 34 . 2 1 1 A 6 6 SER N N 6 117.242 121.203 -3.961 1
1 35 . 2 1 1 A 7 7 LYS H H 7 8.188 8.077 0.111 1
1 36 . 2 1 1 A 7 7 LYS HA H 7 4.236 4.100 0.136 1
1 45 . 2 1 1 A 7 7 LYS N N 7 123.055 120.888 2.167 1
1 46 . 2 1 1 A 8 8 GLY H H 8 8.049 8.212 -0.163 1
1 47 . 2 1 1 A 8 8 GLY HA2 H 8 3.913 3.537 0.376 1
1 48 . 2 1 1 A 8 8 GLY HA3 H 8 3.806 3.537 0.269 1
1 49 . 2 1 1 A 8 8 GLY N N 8 109.733 108.813 0.920 1
1 50 . 2 1 1 A 9 9 VAL H H 9 7.768 8.083 -0.315 1
1 51 . 2 1 1 A 9 9 VAL HA H 9 3.891 3.855 0.036 1
1 59 . 2 1 1 A 9 9 VAL N N 9 121.474 120.088 1.386 1
1 60 . 2 1 1 A 10 10 THR H H 10 7.715 7.291 0.424 1
1 61 . 2 1 1 A 10 10 THR HA H 10 4.204 4.208 -0.004 1
1 66 . 2 1 1 A 10 10 THR N N 10 117.703 116.695 1.008 1
1 67 . 2 1 1 A 11 11 ALA H H 11 8.389 7.922 0.467 1
1 68 . 2 1 1 A 11 11 ALA HA H 11 4.008 4.227 -0.219 1
1 72 . 2 1 1 A 11 11 ALA N N 11 125.631 123.339 2.292 1
1 73 . 2 1 1 A 12 12 GLY H H 12 8.261 8.468 -0.207 1
1 74 . 2 1 1 A 12 12 GLY HA2 H 12 3.912 3.669 0.243 1
1 75 . 2 1 1 A 12 12 GLY HA3 H 12 3.809 3.669 0.140 1
1 76 . 2 1 1 A 12 12 GLY N N 12 107.084 108.440 -1.356 1
1 77 . 2 1 1 A 13 13 LYS H H 13 7.878 7.897 -0.019 1
1 78 . 2 1 1 A 13 13 LYS HA H 13 4.051 4.028 0.023 1
1 87 . 2 1 1 A 13 13 LYS N N 13 124.174 121.097 3.077 1
1 88 . 2 1 1 A 14 14 ILE H H 14 7.981 8.077 -0.096 1
1 89 . 2 1 1 A 14 14 ILE HA H 14 3.739 3.703 0.036 1
1 99 . 2 1 1 A 14 14 ILE N N 14 121.478 121.050 0.428 1
1 100 . 2 1 1 A 15 15 ALA H H 15 8.445 8.243 0.202 1
1 101 . 2 1 1 A 15 15 ALA HA H 15 3.846 3.958 -0.112 1
1 105 . 2 1 1 A 15 15 ALA N N 15 123.052 123.177 -0.125 1
1 106 . 2 1 1 A 16 16 SER H H 16 8.011 7.741 0.270 1
1 107 . 2 1 1 A 16 16 SER HA H 16 4.185 4.104 0.081 1
1 110 . 2 1 1 A 16 16 SER N N 16 112.930 112.954 -0.024 1
1 111 . 2 1 1 A 17 17 ASN H H 17 7.851 7.711 0.140 1
1 112 . 2 1 1 A 17 17 ASN HA H 17 4.489 4.525 -0.036 1
1 117 . 2 1 1 A 17 17 ASN N N 17 122.427 119.769 2.658 1
1 119 . 2 1 1 A 18 18 VAL H H 18 8.433 8.200 0.233 1
1 120 . 2 1 1 A 18 18 VAL HA H 18 3.564 3.768 -0.204 1
1 128 . 2 1 1 A 18 18 VAL N N 18 121.996 116.350 5.646 1
1 129 . 2 1 1 A 19 19 GLN H H 19 8.360 8.082 0.278 1
1 130 . 2 1 1 A 19 19 GLN HA H 19 3.842 3.984 -0.142 1
1 137 . 2 1 1 A 19 19 GLN N N 19 121.013 121.134 -0.121 1
1 139 . 2 1 1 A 20 20 LYS H H 20 7.664 7.744 -0.080 1
1 140 . 2 1 1 A 20 20 LYS HA H 20 4.003 4.091 -0.088 1
1 149 . 2 1 1 A 20 20 LYS N N 20 119.657 119.409 0.248 1
1 150 . 2 1 1 A 21 21 LYS H H 21 7.712 7.299 0.413 1
1 151 . 2 1 1 A 21 21 LYS HA H 21 4.135 4.076 0.059 1
1 160 . 2 1 1 A 21 21 LYS N N 21 120.661 119.421 1.240 1
1 161 . 2 1 1 A 22 22 LEU H H 22 8.192 7.917 0.275 1
1 162 . 2 1 1 A 22 22 LEU HA H 22 4.182 4.100 0.082 1
1 172 . 2 1 1 A 22 22 LEU N N 22 120.581 121.986 -1.405 1
1 173 . 2 1 1 A 23 23 THR H H 23 7.990 8.254 -0.264 1
1 174 . 2 1 1 A 23 23 THR HA H 23 4.045 3.943 0.102 1
1 179 . 2 1 1 A 23 23 THR N N 23 115.621 113.282 2.339 1
1 180 . 2 1 1 A 24 24 ARG H H 24 7.799 8.095 -0.296 1
1 181 . 2 1 1 A 24 24 ARG HA H 24 4.078 4.066 0.012 1
1 189 . 2 1 1 A 24 24 ARG N N 24 123.192 121.301 1.891 1
1 191 . 2 1 1 A 25 25 ALA H H 25 8.080 8.216 -0.136 1
1 192 . 2 1 1 A 25 25 ALA HA H 25 4.023 4.058 -0.035 1
1 196 . 2 1 1 A 25 25 ALA N N 25 123.717 121.763 1.954 1
1 197 . 2 1 1 A 26 26 GLN H H 26 8.317 8.246 0.071 1
1 198 . 2 1 1 A 26 26 GLN HA H 26 3.841 3.976 -0.135 1
1 205 . 2 1 1 A 26 26 GLN N N 26 118.677 118.043 0.634 1
1 207 . 2 1 1 A 27 27 GLU H H 27 7.913 7.965 -0.052 1
1 208 . 2 1 1 A 27 27 GLU HA H 27 4.004 4.079 -0.075 1
1 213 . 2 1 1 A 27 27 GLU N N 27 118.496 120.154 -1.658 1
1 214 . 2 1 1 A 28 28 LYS H H 28 7.857 7.586 0.271 1
1 215 . 2 1 1 A 28 28 LYS HA H 28 4.068 4.201 -0.133 1
1 224 . 2 1 1 A 28 28 LYS N N 28 120.774 121.281 -0.507 1
1 225 . 2 1 1 A 29 29 VAL H H 29 8.035 8.069 -0.034 1
1 226 . 2 1 1 A 29 29 VAL HA H 29 3.597 3.820 -0.223 1
1 234 . 2 1 1 A 29 29 VAL N N 29 120.353 118.942 1.411 1
1 235 . 2 1 1 A 30 30 LEU H H 30 8.105 7.771 0.334 1
1 236 . 2 1 1 A 30 30 LEU HA H 30 4.011 4.201 -0.190 1
1 246 . 2 1 1 A 30 30 LEU N N 30 120.674 121.705 -1.031 1
1 247 . 2 1 1 A 31 31 GLN H H 31 7.741 8.174 -0.433 1
1 248 . 2 1 1 A 31 31 GLN HA H 31 4.007 4.143 -0.136 1
1 255 . 2 1 1 A 31 31 GLN N N 31 117.642 118.224 -0.582 1
1 257 . 2 1 1 A 32 32 LYS H H 32 7.581 8.078 -0.497 1
1 258 . 2 1 1 A 32 32 LYS HA H 32 4.176 4.105 0.071 1
1 267 . 2 1 1 A 32 32 LYS N N 32 119.328 121.355 -2.027 1
1 268 . 2 1 1 A 33 33 LEU H H 33 7.780 7.710 0.070 1
1 269 . 2 1 1 A 33 33 LEU HA H 33 4.112 3.969 0.143 1
1 279 . 2 1 1 A 33 33 LEU N N 33 119.522 118.760 0.762 1
1 6 . 3 1 1 A 2 2 ALA H H 2 8.341 8.540 -0.199 1
1 7 . 3 1 1 A 2 2 ALA HA H 2 4.257 4.481 -0.224 1
1 11 . 3 1 1 A 2 2 ALA N N 2 128.151 124.864 3.287 1
1 12 . 3 1 1 A 3 3 GLU H H 3 8.123 8.059 0.064 1
1 13 . 3 1 1 A 3 3 GLU HA H 3 4.291 4.482 -0.191 1
1 18 . 3 1 1 A 3 3 GLU N N 3 119.217 117.783 1.434 1
1 19 . 3 1 1 A 4 4 MET H H 4 8.182 8.730 -0.548 1
1 20 . 3 1 1 A 4 4 MET HA H 4 4.354 4.806 -0.452 1
1 25 . 3 1 1 A 4 4 MET N N 4 122.534 117.065 5.469 1
1 26 . 3 1 1 A 5 5 GLY H H 5 8.264 8.111 0.153 1
1 27 . 3 1 1 A 5 5 GLY HA2 H 5 4.008 3.891 0.117 1
1 28 . 3 1 1 A 5 5 GLY HA3 H 5 3.935 3.891 0.044 1
1 29 . 3 1 1 A 5 5 GLY N N 5 111.280 109.392 1.888 1
1 30 . 3 1 1 A 6 6 SER H H 6 8.159 8.291 -0.132 1
1 31 . 3 1 1 A 6 6 SER HA H 6 4.342 4.267 0.075 1
1 34 . 3 1 1 A 6 6 SER N N 6 117.242 113.850 3.392 1
1 35 . 3 1 1 A 7 7 LYS H H 7 8.188 7.973 0.215 1
1 36 . 3 1 1 A 7 7 LYS HA H 7 4.236 4.122 0.114 1
1 45 . 3 1 1 A 7 7 LYS N N 7 123.055 120.779 2.276 1
1 46 . 3 1 1 A 8 8 GLY H H 8 8.049 8.161 -0.112 1
1 47 . 3 1 1 A 8 8 GLY HA2 H 8 3.913 3.543 0.370 1
1 48 . 3 1 1 A 8 8 GLY HA3 H 8 3.806 3.543 0.263 1
1 49 . 3 1 1 A 8 8 GLY N N 8 109.733 108.730 1.003 1
1 50 . 3 1 1 A 9 9 VAL H H 9 7.768 8.094 -0.326 1
1 51 . 3 1 1 A 9 9 VAL HA H 9 3.891 3.854 0.037 1
1 59 . 3 1 1 A 9 9 VAL N N 9 121.474 120.070 1.404 1
1 60 . 3 1 1 A 10 10 THR H H 10 7.715 7.309 0.406 1
1 61 . 3 1 1 A 10 10 THR HA H 10 4.204 4.246 -0.042 1
1 66 . 3 1 1 A 10 10 THR N N 10 117.703 116.642 1.061 1
1 67 . 3 1 1 A 11 11 ALA H H 11 8.389 7.922 0.467 1
1 68 . 3 1 1 A 11 11 ALA HA H 11 4.008 4.207 -0.199 1
1 72 . 3 1 1 A 11 11 ALA N N 11 125.631 123.143 2.488 1
1 73 . 3 1 1 A 12 12 GLY H H 12 8.261 8.471 -0.210 1
1 74 . 3 1 1 A 12 12 GLY HA2 H 12 3.912 3.780 0.132 1
1 75 . 3 1 1 A 12 12 GLY HA3 H 12 3.809 3.780 0.029 1
1 76 . 3 1 1 A 12 12 GLY N N 12 107.084 108.124 -1.040 1
1 77 . 3 1 1 A 13 13 LYS H H 13 7.878 7.918 -0.040 1
1 78 . 3 1 1 A 13 13 LYS HA H 13 4.051 4.016 0.035 1
1 87 . 3 1 1 A 13 13 LYS N N 13 124.174 121.129 3.045 1
1 88 . 3 1 1 A 14 14 ILE H H 14 7.981 8.062 -0.081 1
1 89 . 3 1 1 A 14 14 ILE HA H 14 3.739 3.750 -0.011 1
1 99 . 3 1 1 A 14 14 ILE N N 14 121.478 121.203 0.275 1
1 100 . 3 1 1 A 15 15 ALA H H 15 8.445 8.337 0.108 1
1 101 . 3 1 1 A 15 15 ALA HA H 15 3.846 3.956 -0.110 1
1 105 . 3 1 1 A 15 15 ALA N N 15 123.052 123.155 -0.103 1
1 106 . 3 1 1 A 16 16 SER H H 16 8.011 7.645 0.366 1
1 107 . 3 1 1 A 16 16 SER HA H 16 4.185 4.145 0.040 1
1 110 . 3 1 1 A 16 16 SER N N 16 112.930 112.940 -0.010 1
1 111 . 3 1 1 A 17 17 ASN H H 17 7.851 7.652 0.199 1
1 112 . 3 1 1 A 17 17 ASN HA H 17 4.489 4.523 -0.034 1
1 117 . 3 1 1 A 17 17 ASN N N 17 122.427 120.702 1.725 1
1 119 . 3 1 1 A 18 18 VAL H H 18 8.433 8.281 0.152 1
1 120 . 3 1 1 A 18 18 VAL HA H 18 3.564 3.781 -0.217 1
1 128 . 3 1 1 A 18 18 VAL N N 18 121.996 116.211 5.785 1
1 129 . 3 1 1 A 19 19 GLN H H 19 8.360 8.257 0.103 1
1 130 . 3 1 1 A 19 19 GLN HA H 19 3.842 4.018 -0.176 1
1 137 . 3 1 1 A 19 19 GLN N N 19 121.013 121.070 -0.057 1
1 139 . 3 1 1 A 20 20 LYS H H 20 7.664 7.252 0.412 1
1 140 . 3 1 1 A 20 20 LYS HA H 20 4.003 4.068 -0.065 1
1 149 . 3 1 1 A 20 20 LYS N N 20 119.657 118.517 1.140 1
1 150 . 3 1 1 A 21 21 LYS H H 21 7.712 7.865 -0.153 1
1 151 . 3 1 1 A 21 21 LYS HA H 21 4.135 4.059 0.076 1
1 160 . 3 1 1 A 21 21 LYS N N 21 120.661 119.510 1.151 1
1 161 . 3 1 1 A 22 22 LEU H H 22 8.192 7.949 0.243 1
1 162 . 3 1 1 A 22 22 LEU HA H 22 4.182 4.258 -0.076 1
1 172 . 3 1 1 A 22 22 LEU N N 22 120.581 119.318 1.263 1
1 173 . 3 1 1 A 23 23 THR H H 23 7.990 8.060 -0.070 1
1 174 . 3 1 1 A 23 23 THR HA H 23 4.045 3.888 0.157 1
1 179 . 3 1 1 A 23 23 THR N N 23 115.621 114.478 1.143 1
1 180 . 3 1 1 A 24 24 ARG H H 24 7.799 8.250 -0.451 1
1 181 . 3 1 1 A 24 24 ARG HA H 24 4.078 4.102 -0.024 1
1 189 . 3 1 1 A 24 24 ARG N N 24 123.192 120.504 2.688 1
1 191 . 3 1 1 A 25 25 ALA H H 25 8.080 8.173 -0.093 1
1 192 . 3 1 1 A 25 25 ALA HA H 25 4.023 4.031 -0.008 1
1 196 . 3 1 1 A 25 25 ALA N N 25 123.717 122.102 1.615 1
1 197 . 3 1 1 A 26 26 GLN H H 26 8.317 7.784 0.533 1
1 198 . 3 1 1 A 26 26 GLN HA H 26 3.841 3.999 -0.158 1
1 205 . 3 1 1 A 26 26 GLN N N 26 118.677 117.941 0.736 1
1 207 . 3 1 1 A 27 27 GLU H H 27 7.913 7.723 0.190 1
1 208 . 3 1 1 A 27 27 GLU HA H 27 4.004 4.065 -0.061 1
1 213 . 3 1 1 A 27 27 GLU N N 27 118.496 120.330 -1.834 1
1 214 . 3 1 1 A 28 28 LYS H H 28 7.857 7.727 0.130 1
1 215 . 3 1 1 A 28 28 LYS HA H 28 4.068 4.381 -0.313 1
1 224 . 3 1 1 A 28 28 LYS N N 28 120.774 121.293 -0.519 1
1 225 . 3 1 1 A 29 29 VAL H H 29 8.035 8.022 0.013 1
1 226 . 3 1 1 A 29 29 VAL HA H 29 3.597 3.829 -0.232 1
1 234 . 3 1 1 A 29 29 VAL N N 29 120.353 118.946 1.407 1
1 235 . 3 1 1 A 30 30 LEU H H 30 8.105 7.756 0.349 1
1 236 . 3 1 1 A 30 30 LEU HA H 30 4.011 4.198 -0.187 1
1 246 . 3 1 1 A 30 30 LEU N N 30 120.674 121.722 -1.048 1
1 247 . 3 1 1 A 31 31 GLN H H 31 7.741 8.295 -0.554 1
1 248 . 3 1 1 A 31 31 GLN HA H 31 4.007 4.119 -0.112 1
1 255 . 3 1 1 A 31 31 GLN N N 31 117.642 118.435 -0.793 1
1 257 . 3 1 1 A 32 32 LYS H H 32 7.581 7.980 -0.399 1
1 258 . 3 1 1 A 32 32 LYS HA H 32 4.176 4.141 0.035 1
1 267 . 3 1 1 A 32 32 LYS N N 32 119.328 121.067 -1.739 1
1 268 . 3 1 1 A 33 33 LEU H H 33 7.780 7.672 0.108 1
1 269 . 3 1 1 A 33 33 LEU HA H 33 4.112 3.993 0.119 1
1 279 . 3 1 1 A 33 33 LEU N N 33 119.522 118.489 1.033 1
1 6 . 4 1 1 A 2 2 ALA H H 2 8.341 8.434 -0.093 1
1 7 . 4 1 1 A 2 2 ALA HA H 2 4.257 4.853 -0.596 1
1 11 . 4 1 1 A 2 2 ALA N N 2 128.151 120.631 7.520 1
1 12 . 4 1 1 A 3 3 GLU H H 3 8.123 8.593 -0.470 1
1 13 . 4 1 1 A 3 3 GLU HA H 3 4.291 4.599 -0.308 1
1 18 . 4 1 1 A 3 3 GLU N N 3 119.217 119.863 -0.646 1
1 19 . 4 1 1 A 4 4 MET H H 4 8.182 8.663 -0.481 1
1 20 . 4 1 1 A 4 4 MET HA H 4 4.354 3.986 0.368 1
1 25 . 4 1 1 A 4 4 MET N N 4 122.534 117.112 5.422 1
1 26 . 4 1 1 A 5 5 GLY H H 5 8.264 7.986 0.278 1
1 27 . 4 1 1 A 5 5 GLY HA2 H 5 4.008 4.073 -0.065 1
1 28 . 4 1 1 A 5 5 GLY HA3 H 5 3.935 4.073 -0.138 1
1 29 . 4 1 1 A 5 5 GLY N N 5 111.280 105.972 5.308 1
1 30 . 4 1 1 A 6 6 SER H H 6 8.159 8.181 -0.022 1
1 31 . 4 1 1 A 6 6 SER HA H 6 4.342 4.213 0.129 1
1 34 . 4 1 1 A 6 6 SER N N 6 117.242 110.710 6.532 1
1 35 . 4 1 1 A 7 7 LYS H H 7 8.188 8.049 0.139 1
1 36 . 4 1 1 A 7 7 LYS HA H 7 4.236 4.214 0.022 1
1 45 . 4 1 1 A 7 7 LYS N N 7 123.055 119.661 3.394 1
1 46 . 4 1 1 A 8 8 GLY H H 8 8.049 8.262 -0.213 1
1 47 . 4 1 1 A 8 8 GLY HA2 H 8 3.913 3.662 0.251 1
1 48 . 4 1 1 A 8 8 GLY HA3 H 8 3.806 3.662 0.144 1
1 49 . 4 1 1 A 8 8 GLY N N 8 109.733 107.193 2.540 1
1 50 . 4 1 1 A 9 9 VAL H H 9 7.768 8.116 -0.348 1
1 51 . 4 1 1 A 9 9 VAL HA H 9 3.891 3.886 0.005 1
1 59 . 4 1 1 A 9 9 VAL N N 9 121.474 119.663 1.811 1
1 60 . 4 1 1 A 10 10 THR H H 10 7.715 7.524 0.191 1
1 61 . 4 1 1 A 10 10 THR HA H 10 4.204 4.197 0.007 1
1 66 . 4 1 1 A 10 10 THR N N 10 117.703 116.781 0.922 1
1 67 . 4 1 1 A 11 11 ALA H H 11 8.389 8.353 0.036 1
1 68 . 4 1 1 A 11 11 ALA HA H 11 4.008 4.212 -0.204 1
1 72 . 4 1 1 A 11 11 ALA N N 11 125.631 123.320 2.311 1
1 73 . 4 1 1 A 12 12 GLY H H 12 8.261 8.433 -0.172 1
1 74 . 4 1 1 A 12 12 GLY HA2 H 12 3.912 3.670 0.242 1
1 75 . 4 1 1 A 12 12 GLY HA3 H 12 3.809 3.670 0.139 1
1 76 . 4 1 1 A 12 12 GLY N N 12 107.084 108.410 -1.326 1
1 77 . 4 1 1 A 13 13 LYS H H 13 7.878 7.887 -0.009 1
1 78 . 4 1 1 A 13 13 LYS HA H 13 4.051 4.022 0.029 1
1 87 . 4 1 1 A 13 13 LYS N N 13 124.174 121.106 3.068 1
1 88 . 4 1 1 A 14 14 ILE H H 14 7.981 8.012 -0.031 1
1 89 . 4 1 1 A 14 14 ILE HA H 14 3.739 3.707 0.032 1
1 99 . 4 1 1 A 14 14 ILE N N 14 121.478 121.205 0.273 1
1 100 . 4 1 1 A 15 15 ALA H H 15 8.445 8.379 0.066 1
1 101 . 4 1 1 A 15 15 ALA HA H 15 3.846 3.963 -0.117 1
1 105 . 4 1 1 A 15 15 ALA N N 15 123.052 122.898 0.154 1
1 106 . 4 1 1 A 16 16 SER H H 16 8.011 7.604 0.407 1
1 107 . 4 1 1 A 16 16 SER HA H 16 4.185 4.106 0.079 1
1 110 . 4 1 1 A 16 16 SER N N 16 112.930 113.014 -0.084 1
1 111 . 4 1 1 A 17 17 ASN H H 17 7.851 7.855 -0.004 1
1 112 . 4 1 1 A 17 17 ASN HA H 17 4.489 4.506 -0.017 1
1 117 . 4 1 1 A 17 17 ASN N N 17 122.427 120.190 2.237 1
1 119 . 4 1 1 A 18 18 VAL H H 18 8.433 8.210 0.223 1
1 120 . 4 1 1 A 18 18 VAL HA H 18 3.564 3.771 -0.207 1
1 128 . 4 1 1 A 18 18 VAL N N 18 121.996 116.533 5.463 1
1 129 . 4 1 1 A 19 19 GLN H H 19 8.360 8.103 0.257 1
1 130 . 4 1 1 A 19 19 GLN HA H 19 3.842 4.039 -0.197 1
1 137 . 4 1 1 A 19 19 GLN N N 19 121.013 121.164 -0.151 1
1 139 . 4 1 1 A 20 20 LYS H H 20 7.664 7.765 -0.101 1
1 140 . 4 1 1 A 20 20 LYS HA H 20 4.003 4.041 -0.038 1
1 149 . 4 1 1 A 20 20 LYS N N 20 119.657 118.850 0.807 1
1 150 . 4 1 1 A 21 21 LYS H H 21 7.712 7.280 0.432 1
1 151 . 4 1 1 A 21 21 LYS HA H 21 4.135 4.075 0.060 1
1 160 . 4 1 1 A 21 21 LYS N N 21 120.661 118.873 1.788 1
1 161 . 4 1 1 A 22 22 LEU H H 22 8.192 7.590 0.602 1
1 162 . 4 1 1 A 22 22 LEU HA H 22 4.182 4.226 -0.044 1
1 172 . 4 1 1 A 22 22 LEU N N 22 120.581 119.188 1.393 1
1 173 . 4 1 1 A 23 23 THR H H 23 7.990 7.792 0.198 1
1 174 . 4 1 1 A 23 23 THR HA H 23 4.045 3.898 0.147 1
1 179 . 4 1 1 A 23 23 THR N N 23 115.621 114.218 1.403 1
1 180 . 4 1 1 A 24 24 ARG H H 24 7.799 8.114 -0.315 1
1 181 . 4 1 1 A 24 24 ARG HA H 24 4.078 4.060 0.018 1
1 189 . 4 1 1 A 24 24 ARG N N 24 123.192 121.057 2.135 1
1 191 . 4 1 1 A 25 25 ALA H H 25 8.080 8.218 -0.138 1
1 192 . 4 1 1 A 25 25 ALA HA H 25 4.023 4.049 -0.026 1
1 196 . 4 1 1 A 25 25 ALA N N 25 123.717 121.746 1.971 1
1 197 . 4 1 1 A 26 26 GLN H H 26 8.317 7.753 0.564 1
1 198 . 4 1 1 A 26 26 GLN HA H 26 3.841 3.992 -0.151 1
1 205 . 4 1 1 A 26 26 GLN N N 26 118.677 118.010 0.667 1
1 207 . 4 1 1 A 27 27 GLU H H 27 7.913 7.755 0.158 1
1 208 . 4 1 1 A 27 27 GLU HA H 27 4.004 4.090 -0.086 1
1 213 . 4 1 1 A 27 27 GLU N N 27 118.496 120.321 -1.825 1
1 214 . 4 1 1 A 28 28 LYS H H 28 7.857 7.732 0.125 1
1 215 . 4 1 1 A 28 28 LYS HA H 28 4.068 4.206 -0.138 1
1 224 . 4 1 1 A 28 28 LYS N N 28 120.774 121.303 -0.529 1
1 225 . 4 1 1 A 29 29 VAL H H 29 8.035 8.002 0.033 1
1 226 . 4 1 1 A 29 29 VAL HA H 29 3.597 3.826 -0.229 1
1 234 . 4 1 1 A 29 29 VAL N N 29 120.353 118.955 1.398 1
1 235 . 4 1 1 A 30 30 LEU H H 30 8.105 7.781 0.324 1
1 236 . 4 1 1 A 30 30 LEU HA H 30 4.011 4.170 -0.159 1
1 246 . 4 1 1 A 30 30 LEU N N 30 120.674 121.699 -1.025 1
1 247 . 4 1 1 A 31 31 GLN H H 31 7.741 8.138 -0.397 1
1 248 . 4 1 1 A 31 31 GLN HA H 31 4.007 4.169 -0.162 1
1 255 . 4 1 1 A 31 31 GLN N N 31 117.642 118.244 -0.602 1
1 257 . 4 1 1 A 32 32 LYS H H 32 7.581 7.945 -0.364 1
1 258 . 4 1 1 A 32 32 LYS HA H 32 4.176 4.073 0.103 1
1 267 . 4 1 1 A 32 32 LYS N N 32 119.328 121.187 -1.859 1
1 268 . 4 1 1 A 33 33 LEU H H 33 7.780 7.557 0.223 1
1 269 . 4 1 1 A 33 33 LEU HA H 33 4.112 3.953 0.159 1
1 279 . 4 1 1 A 33 33 LEU N N 33 119.522 118.446 1.076 1
1 6 . 5 1 1 A 2 2 ALA H H 2 8.341 8.643 -0.302 1
1 7 . 5 1 1 A 2 2 ALA HA H 2 4.257 4.477 -0.220 1
1 11 . 5 1 1 A 2 2 ALA N N 2 128.151 124.781 3.370 1
1 12 . 5 1 1 A 3 3 GLU H H 3 8.123 8.151 -0.028 1
1 13 . 5 1 1 A 3 3 GLU HA H 3 4.291 4.476 -0.185 1
1 18 . 5 1 1 A 3 3 GLU N N 3 119.217 117.542 1.675 1
1 19 . 5 1 1 A 4 4 MET H H 4 8.182 8.425 -0.243 1
1 20 . 5 1 1 A 4 4 MET HA H 4 4.354 4.676 -0.322 1
1 25 . 5 1 1 A 4 4 MET N N 4 122.534 117.202 5.332 1
1 26 . 5 1 1 A 5 5 GLY H H 5 8.264 7.613 0.651 1
1 27 . 5 1 1 A 5 5 GLY HA2 H 5 4.008 4.143 -0.135 1
1 28 . 5 1 1 A 5 5 GLY HA3 H 5 3.935 4.143 -0.208 1
1 29 . 5 1 1 A 5 5 GLY N N 5 111.280 108.583 2.697 1
1 30 . 5 1 1 A 6 6 SER H H 6 8.159 9.084 -0.925 1
1 31 . 5 1 1 A 6 6 SER HA H 6 4.342 4.285 0.057 1
1 34 . 5 1 1 A 6 6 SER N N 6 117.242 116.654 0.588 1
1 35 . 5 1 1 A 7 7 LYS H H 7 8.188 7.769 0.419 1
1 36 . 5 1 1 A 7 7 LYS HA H 7 4.236 4.123 0.113 1
1 45 . 5 1 1 A 7 7 LYS N N 7 123.055 121.010 2.045 1
1 46 . 5 1 1 A 8 8 GLY H H 8 8.049 7.626 0.423 1
1 47 . 5 1 1 A 8 8 GLY HA2 H 8 3.913 3.642 0.271 1
1 48 . 5 1 1 A 8 8 GLY HA3 H 8 3.806 3.642 0.164 1
1 49 . 5 1 1 A 8 8 GLY N N 8 109.733 108.625 1.108 1
1 50 . 5 1 1 A 9 9 VAL H H 9 7.768 8.153 -0.385 1
1 51 . 5 1 1 A 9 9 VAL HA H 9 3.891 3.834 0.057 1
1 59 . 5 1 1 A 9 9 VAL N N 9 121.474 119.917 1.557 1
1 60 . 5 1 1 A 10 10 THR H H 10 7.715 7.747 -0.032 1
1 61 . 5 1 1 A 10 10 THR HA H 10 4.204 3.931 0.273 1
1 66 . 5 1 1 A 10 10 THR N N 10 117.703 116.963 0.740 1
1 67 . 5 1 1 A 11 11 ALA H H 11 8.389 8.270 0.119 1
1 68 . 5 1 1 A 11 11 ALA HA H 11 4.008 4.010 -0.002 1
1 72 . 5 1 1 A 11 11 ALA N N 11 125.631 123.338 2.293 1
1 73 . 5 1 1 A 12 12 GLY H H 12 8.261 8.174 0.087 1
1 74 . 5 1 1 A 12 12 GLY HA2 H 12 3.912 3.808 0.104 1
1 75 . 5 1 1 A 12 12 GLY HA3 H 12 3.809 3.808 0.001 1
1 76 . 5 1 1 A 12 12 GLY N N 12 107.084 105.455 1.629 1
1 77 . 5 1 1 A 13 13 LYS H H 13 7.878 8.004 -0.126 1
1 78 . 5 1 1 A 13 13 LYS HA H 13 4.051 4.093 -0.042 1
1 87 . 5 1 1 A 13 13 LYS N N 13 124.174 121.339 2.835 1
1 88 . 5 1 1 A 14 14 ILE H H 14 7.981 7.540 0.441 1
1 89 . 5 1 1 A 14 14 ILE HA H 14 3.739 3.723 0.016 1
1 99 . 5 1 1 A 14 14 ILE N N 14 121.478 119.821 1.657 1
1 100 . 5 1 1 A 15 15 ALA H H 15 8.445 8.270 0.175 1
1 101 . 5 1 1 A 15 15 ALA HA H 15 3.846 3.997 -0.151 1
1 105 . 5 1 1 A 15 15 ALA N N 15 123.052 123.051 0.001 1
1 106 . 5 1 1 A 16 16 SER H H 16 8.011 7.775 0.236 1
1 107 . 5 1 1 A 16 16 SER HA H 16 4.185 4.161 0.024 1
1 110 . 5 1 1 A 16 16 SER N N 16 112.930 113.502 -0.572 1
1 111 . 5 1 1 A 17 17 ASN H H 17 7.851 7.782 0.069 1
1 112 . 5 1 1 A 17 17 ASN HA H 17 4.489 4.586 -0.097 1
1 117 . 5 1 1 A 17 17 ASN N N 17 122.427 120.733 1.694 1
1 119 . 5 1 1 A 18 18 VAL H H 18 8.433 8.238 0.195 1
1 120 . 5 1 1 A 18 18 VAL HA H 18 3.564 3.755 -0.191 1
1 128 . 5 1 1 A 18 18 VAL N N 18 121.996 116.977 5.019 1
1 129 . 5 1 1 A 19 19 GLN H H 19 8.360 7.822 0.538 1
1 130 . 5 1 1 A 19 19 GLN HA H 19 3.842 4.015 -0.173 1
1 137 . 5 1 1 A 19 19 GLN N N 19 121.013 121.246 -0.233 1
1 139 . 5 1 1 A 20 20 LYS H H 20 7.664 7.780 -0.116 1
1 140 . 5 1 1 A 20 20 LYS HA H 20 4.003 4.108 -0.105 1
1 149 . 5 1 1 A 20 20 LYS N N 20 119.657 120.345 -0.688 1
1 150 . 5 1 1 A 21 21 LYS H H 21 7.712 7.718 -0.006 1
1 151 . 5 1 1 A 21 21 LYS HA H 21 4.135 4.050 0.085 1
1 160 . 5 1 1 A 21 21 LYS N N 21 120.661 119.883 0.778 1
1 161 . 5 1 1 A 22 22 LEU H H 22 8.192 7.926 0.266 1
1 162 . 5 1 1 A 22 22 LEU HA H 22 4.182 4.050 0.132 1
1 172 . 5 1 1 A 22 22 LEU N N 22 120.581 120.492 0.089 1
1 173 . 5 1 1 A 23 23 THR H H 23 7.990 8.114 -0.124 1
1 174 . 5 1 1 A 23 23 THR HA H 23 4.045 3.883 0.162 1
1 179 . 5 1 1 A 23 23 THR N N 23 115.621 114.225 1.396 1
1 180 . 5 1 1 A 24 24 ARG H H 24 7.799 8.103 -0.304 1
1 181 . 5 1 1 A 24 24 ARG HA H 24 4.078 4.026 0.052 1
1 189 . 5 1 1 A 24 24 ARG N N 24 123.192 121.046 2.146 1
1 191 . 5 1 1 A 25 25 ALA H H 25 8.080 8.245 -0.165 1
1 192 . 5 1 1 A 25 25 ALA HA H 25 4.023 4.042 -0.019 1
1 196 . 5 1 1 A 25 25 ALA N N 25 123.717 122.014 1.703 1
1 197 . 5 1 1 A 26 26 GLN H H 26 8.317 8.107 0.210 1
1 198 . 5 1 1 A 26 26 GLN HA H 26 3.841 3.983 -0.142 1
1 205 . 5 1 1 A 26 26 GLN N N 26 118.677 117.880 0.797 1
1 207 . 5 1 1 A 27 27 GLU H H 27 7.913 7.686 0.227 1
1 208 . 5 1 1 A 27 27 GLU HA H 27 4.004 4.071 -0.067 1
1 213 . 5 1 1 A 27 27 GLU N N 27 118.496 120.228 -1.732 1
1 214 . 5 1 1 A 28 28 LYS H H 28 7.857 7.798 0.059 1
1 215 . 5 1 1 A 28 28 LYS HA H 28 4.068 4.200 -0.132 1
1 224 . 5 1 1 A 28 28 LYS N N 28 120.774 121.295 -0.521 1
1 225 . 5 1 1 A 29 29 VAL H H 29 8.035 7.986 0.049 1
1 226 . 5 1 1 A 29 29 VAL HA H 29 3.597 3.827 -0.230 1
1 234 . 5 1 1 A 29 29 VAL N N 29 120.353 118.939 1.414 1
1 235 . 5 1 1 A 30 30 LEU H H 30 8.105 7.747 0.358 1
1 236 . 5 1 1 A 30 30 LEU HA H 30 4.011 4.146 -0.135 1
1 246 . 5 1 1 A 30 30 LEU N N 30 120.674 121.708 -1.034 1
1 247 . 5 1 1 A 31 31 GLN H H 31 7.741 8.340 -0.599 1
1 248 . 5 1 1 A 31 31 GLN HA H 31 4.007 4.003 0.004 1
1 255 . 5 1 1 A 31 31 GLN N N 31 117.642 118.884 -1.242 1
1 257 . 5 1 1 A 32 32 LYS H H 32 7.581 8.103 -0.522 1
1 258 . 5 1 1 A 32 32 LYS HA H 32 4.176 4.121 0.055 1
1 267 . 5 1 1 A 32 32 LYS N N 32 119.328 120.310 -0.982 1
1 268 . 5 1 1 A 33 33 LEU H H 33 7.780 7.791 -0.011 1
1 269 . 5 1 1 A 33 33 LEU HA H 33 4.112 4.001 0.111 1
1 279 . 5 1 1 A 33 33 LEU N N 33 119.522 118.896 0.626 1
1 6 . 6 1 1 A 2 2 ALA H H 2 8.341 8.680 -0.339 1
1 7 . 6 1 1 A 2 2 ALA HA H 2 4.257 4.619 -0.362 1
1 11 . 6 1 1 A 2 2 ALA N N 2 128.151 127.616 0.535 1
1 12 . 6 1 1 A 3 3 GLU H H 3 8.123 8.972 -0.849 1
1 13 . 6 1 1 A 3 3 GLU HA H 3 4.291 3.961 0.330 1
1 18 . 6 1 1 A 3 3 GLU N N 3 119.217 118.845 0.372 1
1 19 . 6 1 1 A 4 4 MET H H 4 8.182 8.198 -0.016 1
1 20 . 6 1 1 A 4 4 MET HA H 4 4.354 4.140 0.214 1
1 25 . 6 1 1 A 4 4 MET N N 4 122.534 117.509 5.025 1
1 26 . 6 1 1 A 5 5 GLY H H 5 8.264 8.500 -0.236 1
1 27 . 6 1 1 A 5 5 GLY HA2 H 5 4.008 3.923 0.085 1
1 28 . 6 1 1 A 5 5 GLY HA3 H 5 3.935 3.923 0.012 1
1 29 . 6 1 1 A 5 5 GLY N N 5 111.280 105.532 5.748 1
1 30 . 6 1 1 A 6 6 SER H H 6 8.159 8.182 -0.023 1
1 31 . 6 1 1 A 6 6 SER HA H 6 4.342 4.762 -0.420 1
1 34 . 6 1 1 A 6 6 SER N N 6 117.242 117.122 0.120 1
1 35 . 6 1 1 A 7 7 LYS H H 7 8.188 7.766 0.422 1
1 36 . 6 1 1 A 7 7 LYS HA H 7 4.236 4.073 0.163 1
1 45 . 6 1 1 A 7 7 LYS N N 7 123.055 121.804 1.251 1
1 46 . 6 1 1 A 8 8 GLY H H 8 8.049 8.161 -0.112 1
1 47 . 6 1 1 A 8 8 GLY HA2 H 8 3.913 3.512 0.401 1
1 48 . 6 1 1 A 8 8 GLY HA3 H 8 3.806 3.512 0.294 1
1 49 . 6 1 1 A 8 8 GLY N N 8 109.733 107.333 2.400 1
1 50 . 6 1 1 A 9 9 VAL H H 9 7.768 8.030 -0.262 1
1 51 . 6 1 1 A 9 9 VAL HA H 9 3.891 3.815 0.076 1
1 59 . 6 1 1 A 9 9 VAL N N 9 121.474 119.948 1.526 1
1 60 . 6 1 1 A 10 10 THR H H 10 7.715 8.080 -0.365 1
1 61 . 6 1 1 A 10 10 THR HA H 10 4.204 3.908 0.296 1
1 66 . 6 1 1 A 10 10 THR N N 10 117.703 117.244 0.459 1
1 67 . 6 1 1 A 11 11 ALA H H 11 8.389 8.299 0.090 1
1 68 . 6 1 1 A 11 11 ALA HA H 11 4.008 4.049 -0.041 1
1 72 . 6 1 1 A 11 11 ALA N N 11 125.631 123.122 2.509 1
1 73 . 6 1 1 A 12 12 GLY H H 12 8.261 8.317 -0.056 1
1 74 . 6 1 1 A 12 12 GLY HA2 H 12 3.912 3.783 0.129 1
1 75 . 6 1 1 A 12 12 GLY HA3 H 12 3.809 3.783 0.026 1
1 76 . 6 1 1 A 12 12 GLY N N 12 107.084 106.548 0.536 1
1 77 . 6 1 1 A 13 13 LYS H H 13 7.878 8.023 -0.145 1
1 78 . 6 1 1 A 13 13 LYS HA H 13 4.051 4.067 -0.016 1
1 87 . 6 1 1 A 13 13 LYS N N 13 124.174 121.259 2.915 1
1 88 . 6 1 1 A 14 14 ILE H H 14 7.981 7.525 0.456 1
1 89 . 6 1 1 A 14 14 ILE HA H 14 3.739 3.753 -0.014 1
1 99 . 6 1 1 A 14 14 ILE N N 14 121.478 119.623 1.855 1
1 100 . 6 1 1 A 15 15 ALA H H 15 8.445 8.410 0.035 1
1 101 . 6 1 1 A 15 15 ALA HA H 15 3.846 4.003 -0.157 1
1 105 . 6 1 1 A 15 15 ALA N N 15 123.052 123.398 -0.346 1
1 106 . 6 1 1 A 16 16 SER H H 16 8.011 7.617 0.394 1
1 107 . 6 1 1 A 16 16 SER HA H 16 4.185 4.093 0.092 1
1 110 . 6 1 1 A 16 16 SER N N 16 112.930 112.942 -0.012 1
1 111 . 6 1 1 A 17 17 ASN H H 17 7.851 7.578 0.273 1
1 112 . 6 1 1 A 17 17 ASN HA H 17 4.489 4.574 -0.085 1
1 117 . 6 1 1 A 17 17 ASN N N 17 122.427 119.865 2.562 1
1 119 . 6 1 1 A 18 18 VAL H H 18 8.433 8.226 0.207 1
1 120 . 6 1 1 A 18 18 VAL HA H 18 3.564 3.773 -0.209 1
1 128 . 6 1 1 A 18 18 VAL N N 18 121.996 116.547 5.449 1
1 129 . 6 1 1 A 19 19 GLN H H 19 8.360 7.968 0.392 1
1 130 . 6 1 1 A 19 19 GLN HA H 19 3.842 3.963 -0.121 1
1 137 . 6 1 1 A 19 19 GLN N N 19 121.013 121.219 -0.206 1
1 139 . 6 1 1 A 20 20 LYS H H 20 7.664 7.651 0.013 1
1 140 . 6 1 1 A 20 20 LYS HA H 20 4.003 4.073 -0.070 1
1 149 . 6 1 1 A 20 20 LYS N N 20 119.657 119.828 -0.171 1
1 150 . 6 1 1 A 21 21 LYS H H 21 7.712 7.600 0.112 1
1 151 . 6 1 1 A 21 21 LYS HA H 21 4.135 4.205 -0.070 1
1 160 . 6 1 1 A 21 21 LYS N N 21 120.661 120.560 0.101 1
1 161 . 6 1 1 A 22 22 LEU H H 22 8.192 7.985 0.207 1
1 162 . 6 1 1 A 22 22 LEU HA H 22 4.182 4.024 0.158 1
1 172 . 6 1 1 A 22 22 LEU N N 22 120.581 119.221 1.360 1
1 173 . 6 1 1 A 23 23 THR H H 23 7.990 7.824 0.166 1
1 174 . 6 1 1 A 23 23 THR HA H 23 4.045 3.924 0.121 1
1 179 . 6 1 1 A 23 23 THR N N 23 115.621 113.844 1.777 1
1 180 . 6 1 1 A 24 24 ARG H H 24 7.799 8.106 -0.307 1
1 181 . 6 1 1 A 24 24 ARG HA H 24 4.078 4.071 0.007 1
1 189 . 6 1 1 A 24 24 ARG N N 24 123.192 121.268 1.924 1
1 191 . 6 1 1 A 25 25 ALA H H 25 8.080 7.930 0.150 1
1 192 . 6 1 1 A 25 25 ALA HA H 25 4.023 4.046 -0.023 1
1 196 . 6 1 1 A 25 25 ALA N N 25 123.717 121.718 1.999 1
1 197 . 6 1 1 A 26 26 GLN H H 26 8.317 7.882 0.435 1
1 198 . 6 1 1 A 26 26 GLN HA H 26 3.841 3.999 -0.158 1
1 205 . 6 1 1 A 26 26 GLN N N 26 118.677 118.004 0.673 1
1 207 . 6 1 1 A 27 27 GLU H H 27 7.913 7.711 0.202 1
1 208 . 6 1 1 A 27 27 GLU HA H 27 4.004 4.078 -0.074 1
1 213 . 6 1 1 A 27 27 GLU N N 27 118.496 120.594 -2.098 1
1 214 . 6 1 1 A 28 28 LYS H H 28 7.857 7.633 0.224 1
1 215 . 6 1 1 A 28 28 LYS HA H 28 4.068 4.202 -0.134 1
1 224 . 6 1 1 A 28 28 LYS N N 28 120.774 121.130 -0.356 1
1 225 . 6 1 1 A 29 29 VAL H H 29 8.035 8.151 -0.116 1
1 226 . 6 1 1 A 29 29 VAL HA H 29 3.597 3.827 -0.230 1
1 234 . 6 1 1 A 29 29 VAL N N 29 120.353 118.961 1.392 1
1 235 . 6 1 1 A 30 30 LEU H H 30 8.105 7.800 0.305 1
1 236 . 6 1 1 A 30 30 LEU HA H 30 4.011 4.183 -0.172 1
1 246 . 6 1 1 A 30 30 LEU N N 30 120.674 121.651 -0.977 1
1 247 . 6 1 1 A 31 31 GLN H H 31 7.741 8.152 -0.411 1
1 248 . 6 1 1 A 31 31 GLN HA H 31 4.007 4.147 -0.140 1
1 255 . 6 1 1 A 31 31 GLN N N 31 117.642 117.946 -0.304 1
1 257 . 6 1 1 A 32 32 LYS H H 32 7.581 7.983 -0.402 1
1 258 . 6 1 1 A 32 32 LYS HA H 32 4.176 4.105 0.071 1
1 267 . 6 1 1 A 32 32 LYS N N 32 119.328 121.007 -1.679 1
1 268 . 6 1 1 A 33 33 LEU H H 33 7.780 7.676 0.104 1
1 269 . 6 1 1 A 33 33 LEU HA H 33 4.112 3.974 0.138 1
1 279 . 6 1 1 A 33 33 LEU N N 33 119.522 118.495 1.027 1
1 6 . 7 1 1 A 2 2 ALA H H 2 8.341 8.740 -0.399 1
1 7 . 7 1 1 A 2 2 ALA HA H 2 4.257 4.448 -0.191 1
1 11 . 7 1 1 A 2 2 ALA N N 2 128.151 128.685 -0.534 1
1 12 . 7 1 1 A 3 3 GLU H H 3 8.123 8.823 -0.700 1
1 13 . 7 1 1 A 3 3 GLU HA H 3 4.291 4.045 0.246 1
1 18 . 7 1 1 A 3 3 GLU N N 3 119.217 124.461 -5.244 1
1 19 . 7 1 1 A 4 4 MET H H 4 8.182 8.076 0.106 1
1 20 . 7 1 1 A 4 4 MET HA H 4 4.354 4.200 0.154 1
1 25 . 7 1 1 A 4 4 MET N N 4 122.534 116.771 5.763 1
1 26 . 7 1 1 A 5 5 GLY H H 5 8.264 8.153 0.111 1
1 27 . 7 1 1 A 5 5 GLY HA2 H 5 4.008 4.103 -0.095 1
1 28 . 7 1 1 A 5 5 GLY HA3 H 5 3.935 4.103 -0.168 1
1 29 . 7 1 1 A 5 5 GLY N N 5 111.280 105.796 5.484 1
1 30 . 7 1 1 A 6 6 SER H H 6 8.159 8.116 0.043 1
1 31 . 7 1 1 A 6 6 SER HA H 6 4.342 4.745 -0.403 1
1 34 . 7 1 1 A 6 6 SER N N 6 117.242 111.946 5.296 1
1 35 . 7 1 1 A 7 7 LYS H H 7 8.188 7.762 0.426 1
1 36 . 7 1 1 A 7 7 LYS HA H 7 4.236 4.053 0.183 1
1 45 . 7 1 1 A 7 7 LYS N N 7 123.055 122.254 0.801 1
1 46 . 7 1 1 A 8 8 GLY H H 8 8.049 8.146 -0.097 1
1 47 . 7 1 1 A 8 8 GLY HA2 H 8 3.913 3.541 0.372 1
1 48 . 7 1 1 A 8 8 GLY HA3 H 8 3.806 3.541 0.265 1
1 49 . 7 1 1 A 8 8 GLY N N 8 109.733 107.304 2.429 1
1 50 . 7 1 1 A 9 9 VAL H H 9 7.768 8.056 -0.288 1
1 51 . 7 1 1 A 9 9 VAL HA H 9 3.891 3.831 0.060 1
1 59 . 7 1 1 A 9 9 VAL N N 9 121.474 119.631 1.843 1
1 60 . 7 1 1 A 10 10 THR H H 10 7.715 7.919 -0.204 1
1 61 . 7 1 1 A 10 10 THR HA H 10 4.204 3.861 0.343 1
1 66 . 7 1 1 A 10 10 THR N N 10 117.703 116.931 0.772 1
1 67 . 7 1 1 A 11 11 ALA H H 11 8.389 8.382 0.007 1
1 68 . 7 1 1 A 11 11 ALA HA H 11 4.008 4.103 -0.095 1
1 72 . 7 1 1 A 11 11 ALA N N 11 125.631 123.223 2.408 1
1 73 . 7 1 1 A 12 12 GLY H H 12 8.261 8.171 0.090 1
1 74 . 7 1 1 A 12 12 GLY HA2 H 12 3.912 3.646 0.266 1
1 75 . 7 1 1 A 12 12 GLY HA3 H 12 3.809 3.646 0.163 1
1 76 . 7 1 1 A 12 12 GLY N N 12 107.084 108.052 -0.968 1
1 77 . 7 1 1 A 13 13 LYS H H 13 7.878 8.056 -0.178 1
1 78 . 7 1 1 A 13 13 LYS HA H 13 4.051 4.021 0.030 1
1 87 . 7 1 1 A 13 13 LYS N N 13 124.174 121.106 3.068 1
1 88 . 7 1 1 A 14 14 ILE H H 14 7.981 7.596 0.385 1
1 89 . 7 1 1 A 14 14 ILE HA H 14 3.739 3.734 0.005 1
1 99 . 7 1 1 A 14 14 ILE N N 14 121.478 121.187 0.291 1
1 100 . 7 1 1 A 15 15 ALA H H 15 8.445 8.103 0.342 1
1 101 . 7 1 1 A 15 15 ALA HA H 15 3.846 3.992 -0.146 1
1 105 . 7 1 1 A 15 15 ALA N N 15 123.052 122.980 0.072 1
1 106 . 7 1 1 A 16 16 SER H H 16 8.011 8.063 -0.052 1
1 107 . 7 1 1 A 16 16 SER HA H 16 4.185 4.091 0.094 1
1 110 . 7 1 1 A 16 16 SER N N 16 112.930 113.080 -0.150 1
1 111 . 7 1 1 A 17 17 ASN H H 17 7.851 7.540 0.311 1
1 112 . 7 1 1 A 17 17 ASN HA H 17 4.489 4.638 -0.149 1
1 117 . 7 1 1 A 17 17 ASN N N 17 122.427 119.534 2.893 1
1 119 . 7 1 1 A 18 18 VAL H H 18 8.433 7.692 0.741 1
1 120 . 7 1 1 A 18 18 VAL HA H 18 3.564 3.781 -0.217 1
1 128 . 7 1 1 A 18 18 VAL N N 18 121.996 117.060 4.936 1
1 129 . 7 1 1 A 19 19 GLN H H 19 8.360 8.183 0.177 1
1 130 . 7 1 1 A 19 19 GLN HA H 19 3.842 4.022 -0.180 1
1 137 . 7 1 1 A 19 19 GLN N N 19 121.013 121.331 -0.318 1
1 139 . 7 1 1 A 20 20 LYS H H 20 7.664 7.874 -0.210 1
1 140 . 7 1 1 A 20 20 LYS HA H 20 4.003 4.164 -0.161 1
1 149 . 7 1 1 A 20 20 LYS N N 20 119.657 118.528 1.129 1
1 150 . 7 1 1 A 21 21 LYS H H 21 7.712 7.452 0.260 1
1 151 . 7 1 1 A 21 21 LYS HA H 21 4.135 4.202 -0.067 1
1 160 . 7 1 1 A 21 21 LYS N N 21 120.661 120.697 -0.036 1
1 161 . 7 1 1 A 22 22 LEU H H 22 8.192 7.989 0.203 1
1 162 . 7 1 1 A 22 22 LEU HA H 22 4.182 4.009 0.173 1
1 172 . 7 1 1 A 22 22 LEU N N 22 120.581 120.947 -0.366 1
1 173 . 7 1 1 A 23 23 THR H H 23 7.990 8.157 -0.167 1
1 174 . 7 1 1 A 23 23 THR HA H 23 4.045 3.874 0.171 1
1 179 . 7 1 1 A 23 23 THR N N 23 115.621 114.038 1.583 1
1 180 . 7 1 1 A 24 24 ARG H H 24 7.799 7.579 0.220 1
1 181 . 7 1 1 A 24 24 ARG HA H 24 4.078 4.052 0.026 1
1 189 . 7 1 1 A 24 24 ARG N N 24 123.192 121.479 1.713 1
1 191 . 7 1 1 A 25 25 ALA H H 25 8.080 7.922 0.158 1
1 192 . 7 1 1 A 25 25 ALA HA H 25 4.023 4.055 -0.032 1
1 196 . 7 1 1 A 25 25 ALA N N 25 123.717 121.715 2.002 1
1 197 . 7 1 1 A 26 26 GLN H H 26 8.317 7.804 0.513 1
1 198 . 7 1 1 A 26 26 GLN HA H 26 3.841 3.967 -0.126 1
1 205 . 7 1 1 A 26 26 GLN N N 26 118.677 118.129 0.548 1
1 207 . 7 1 1 A 27 27 GLU H H 27 7.913 8.340 -0.427 1
1 208 . 7 1 1 A 27 27 GLU HA H 27 4.004 4.033 -0.029 1
1 213 . 7 1 1 A 27 27 GLU N N 27 118.496 118.820 -0.324 1
1 214 . 7 1 1 A 28 28 LYS H H 28 7.857 7.660 0.197 1
1 215 . 7 1 1 A 28 28 LYS HA H 28 4.068 4.183 -0.115 1
1 224 . 7 1 1 A 28 28 LYS N N 28 120.774 120.177 0.597 1
1 225 . 7 1 1 A 29 29 VAL H H 29 8.035 8.159 -0.124 1
1 226 . 7 1 1 A 29 29 VAL HA H 29 3.597 3.834 -0.237 1
1 234 . 7 1 1 A 29 29 VAL N N 29 120.353 119.054 1.299 1
1 235 . 7 1 1 A 30 30 LEU H H 30 8.105 7.841 0.264 1
1 236 . 7 1 1 A 30 30 LEU HA H 30 4.011 4.276 -0.265 1
1 246 . 7 1 1 A 30 30 LEU N N 30 120.674 121.824 -1.150 1
1 247 . 7 1 1 A 31 31 GLN H H 31 7.741 8.257 -0.516 1
1 248 . 7 1 1 A 31 31 GLN HA H 31 4.007 4.019 -0.012 1
1 255 . 7 1 1 A 31 31 GLN N N 31 117.642 119.675 -2.033 1
1 257 . 7 1 1 A 32 32 LYS H H 32 7.581 7.896 -0.315 1
1 258 . 7 1 1 A 32 32 LYS HA H 32 4.176 4.102 0.074 1
1 267 . 7 1 1 A 32 32 LYS N N 32 119.328 119.028 0.300 1
1 268 . 7 1 1 A 33 33 LEU H H 33 7.780 8.130 -0.350 1
1 269 . 7 1 1 A 33 33 LEU HA H 33 4.112 4.044 0.068 1
1 279 . 7 1 1 A 33 33 LEU N N 33 119.522 121.227 -1.705 1
1 6 . 8 1 1 A 2 2 ALA H H 2 8.341 8.615 -0.274 1
1 7 . 8 1 1 A 2 2 ALA HA H 2 4.257 4.497 -0.240 1
1 11 . 8 1 1 A 2 2 ALA N N 2 128.151 128.099 0.052 1
1 12 . 8 1 1 A 3 3 GLU H H 3 8.123 8.824 -0.701 1
1 13 . 8 1 1 A 3 3 GLU HA H 3 4.291 3.928 0.363 1
1 18 . 8 1 1 A 3 3 GLU N N 3 119.217 123.060 -3.843 1
1 19 . 8 1 1 A 4 4 MET H H 4 8.182 8.667 -0.485 1
1 20 . 8 1 1 A 4 4 MET HA H 4 4.354 4.460 -0.106 1
1 25 . 8 1 1 A 4 4 MET N N 4 122.534 124.012 -1.478 1
1 26 . 8 1 1 A 5 5 GLY H H 5 8.264 8.080 0.184 1
1 27 . 8 1 1 A 5 5 GLY HA2 H 5 4.008 3.968 0.040 1
1 28 . 8 1 1 A 5 5 GLY HA3 H 5 3.935 3.968 -0.033 1
1 29 . 8 1 1 A 5 5 GLY N N 5 111.280 107.493 3.787 1
1 30 . 8 1 1 A 6 6 SER H H 6 8.159 9.011 -0.852 1
1 31 . 8 1 1 A 6 6 SER HA H 6 4.342 4.290 0.052 1
1 34 . 8 1 1 A 6 6 SER N N 6 117.242 120.978 -3.736 1
1 35 . 8 1 1 A 7 7 LYS H H 7 8.188 7.881 0.307 1
1 36 . 8 1 1 A 7 7 LYS HA H 7 4.236 4.192 0.044 1
1 45 . 8 1 1 A 7 7 LYS N N 7 123.055 121.491 1.564 1
1 46 . 8 1 1 A 8 8 GLY H H 8 8.049 8.110 -0.061 1
1 47 . 8 1 1 A 8 8 GLY HA2 H 8 3.913 3.509 0.404 1
1 48 . 8 1 1 A 8 8 GLY HA3 H 8 3.806 3.509 0.297 1
1 49 . 8 1 1 A 8 8 GLY N N 8 109.733 108.606 1.127 1
1 50 . 8 1 1 A 9 9 VAL H H 9 7.768 8.045 -0.277 1
1 51 . 8 1 1 A 9 9 VAL HA H 9 3.891 3.979 -0.088 1
1 59 . 8 1 1 A 9 9 VAL N N 9 121.474 119.995 1.479 1
1 60 . 8 1 1 A 10 10 THR H H 10 7.715 7.656 0.059 1
1 61 . 8 1 1 A 10 10 THR HA H 10 4.204 3.799 0.405 1
1 66 . 8 1 1 A 10 10 THR N N 10 117.703 116.895 0.808 1
1 67 . 8 1 1 A 11 11 ALA H H 11 8.389 8.457 -0.068 1
1 68 . 8 1 1 A 11 11 ALA HA H 11 4.008 4.031 -0.023 1
1 72 . 8 1 1 A 11 11 ALA N N 11 125.631 123.282 2.349 1
1 73 . 8 1 1 A 12 12 GLY H H 12 8.261 8.413 -0.152 1
1 74 . 8 1 1 A 12 12 GLY HA2 H 12 3.912 3.807 0.105 1
1 75 . 8 1 1 A 12 12 GLY HA3 H 12 3.809 3.808 0.001 1
1 76 . 8 1 1 A 12 12 GLY N N 12 107.084 105.741 1.343 1
1 77 . 8 1 1 A 13 13 LYS H H 13 7.878 7.981 -0.103 1
1 78 . 8 1 1 A 13 13 LYS HA H 13 4.051 4.109 -0.058 1
1 87 . 8 1 1 A 13 13 LYS N N 13 124.174 121.199 2.975 1
1 88 . 8 1 1 A 14 14 ILE H H 14 7.981 7.977 0.004 1
1 89 . 8 1 1 A 14 14 ILE HA H 14 3.739 3.789 -0.050 1
1 99 . 8 1 1 A 14 14 ILE N N 14 121.478 120.263 1.215 1
1 100 . 8 1 1 A 15 15 ALA H H 15 8.445 8.230 0.215 1
1 101 . 8 1 1 A 15 15 ALA HA H 15 3.846 3.994 -0.148 1
1 105 . 8 1 1 A 15 15 ALA N N 15 123.052 123.230 -0.178 1
1 106 . 8 1 1 A 16 16 SER H H 16 8.011 8.363 -0.352 1
1 107 . 8 1 1 A 16 16 SER HA H 16 4.185 4.175 0.010 1
1 110 . 8 1 1 A 16 16 SER N N 16 112.930 113.290 -0.360 1
1 111 . 8 1 1 A 17 17 ASN H H 17 7.851 7.586 0.265 1
1 112 . 8 1 1 A 17 17 ASN HA H 17 4.489 4.591 -0.102 1
1 117 . 8 1 1 A 17 17 ASN N N 17 122.427 120.912 1.515 1
1 119 . 8 1 1 A 18 18 VAL H H 18 8.433 8.191 0.242 1
1 120 . 8 1 1 A 18 18 VAL HA H 18 3.564 3.764 -0.200 1
1 128 . 8 1 1 A 18 18 VAL N N 18 121.996 116.630 5.366 1
1 129 . 8 1 1 A 19 19 GLN H H 19 8.360 7.892 0.468 1
1 130 . 8 1 1 A 19 19 GLN HA H 19 3.842 3.978 -0.136 1
1 137 . 8 1 1 A 19 19 GLN N N 19 121.013 121.129 -0.116 1
1 139 . 8 1 1 A 20 20 LYS H H 20 7.664 7.821 -0.157 1
1 140 . 8 1 1 A 20 20 LYS HA H 20 4.003 4.147 -0.144 1
1 149 . 8 1 1 A 20 20 LYS N N 20 119.657 120.365 -0.708 1
1 150 . 8 1 1 A 21 21 LYS H H 21 7.712 7.322 0.390 1
1 151 . 8 1 1 A 21 21 LYS HA H 21 4.135 4.201 -0.066 1
1 160 . 8 1 1 A 21 21 LYS N N 21 120.661 120.752 -0.091 1
1 161 . 8 1 1 A 22 22 LEU H H 22 8.192 7.888 0.304 1
1 162 . 8 1 1 A 22 22 LEU HA H 22 4.182 4.006 0.176 1
1 172 . 8 1 1 A 22 22 LEU N N 22 120.581 120.761 -0.180 1
1 173 . 8 1 1 A 23 23 THR H H 23 7.990 8.258 -0.268 1
1 174 . 8 1 1 A 23 23 THR HA H 23 4.045 3.938 0.107 1
1 179 . 8 1 1 A 23 23 THR N N 23 115.621 114.133 1.488 1
1 180 . 8 1 1 A 24 24 ARG H H 24 7.799 7.810 -0.011 1
1 181 . 8 1 1 A 24 24 ARG HA H 24 4.078 4.041 0.037 1
1 189 . 8 1 1 A 24 24 ARG N N 24 123.192 121.499 1.693 1
1 191 . 8 1 1 A 25 25 ALA H H 25 8.080 7.824 0.256 1
1 192 . 8 1 1 A 25 25 ALA HA H 25 4.023 4.070 -0.047 1
1 196 . 8 1 1 A 25 25 ALA N N 25 123.717 121.784 1.933 1
1 197 . 8 1 1 A 26 26 GLN H H 26 8.317 8.154 0.163 1
1 198 . 8 1 1 A 26 26 GLN HA H 26 3.841 3.982 -0.141 1
1 205 . 8 1 1 A 26 26 GLN N N 26 118.677 117.754 0.923 1
1 207 . 8 1 1 A 27 27 GLU H H 27 7.913 7.825 0.088 1
1 208 . 8 1 1 A 27 27 GLU HA H 27 4.004 4.084 -0.080 1
1 213 . 8 1 1 A 27 27 GLU N N 27 118.496 120.330 -1.834 1
1 214 . 8 1 1 A 28 28 LYS H H 28 7.857 7.879 -0.022 1
1 215 . 8 1 1 A 28 28 LYS HA H 28 4.068 4.199 -0.131 1
1 224 . 8 1 1 A 28 28 LYS N N 28 120.774 121.304 -0.530 1
1 225 . 8 1 1 A 29 29 VAL H H 29 8.035 7.986 0.049 1
1 226 . 8 1 1 A 29 29 VAL HA H 29 3.597 3.830 -0.233 1
1 234 . 8 1 1 A 29 29 VAL N N 29 120.353 119.043 1.310 1
1 235 . 8 1 1 A 30 30 LEU H H 30 8.105 7.766 0.339 1
1 236 . 8 1 1 A 30 30 LEU HA H 30 4.011 4.257 -0.246 1
1 246 . 8 1 1 A 30 30 LEU N N 30 120.674 121.865 -1.191 1
1 247 . 8 1 1 A 31 31 GLN H H 31 7.741 8.262 -0.521 1
1 248 . 8 1 1 A 31 31 GLN HA H 31 4.007 4.045 -0.038 1
1 255 . 8 1 1 A 31 31 GLN N N 31 117.642 119.493 -1.851 1
1 257 . 8 1 1 A 32 32 LYS H H 32 7.581 7.936 -0.355 1
1 258 . 8 1 1 A 32 32 LYS HA H 32 4.176 4.121 0.055 1
1 267 . 8 1 1 A 32 32 LYS N N 32 119.328 120.815 -1.487 1
1 268 . 8 1 1 A 33 33 LEU H H 33 7.780 7.945 -0.165 1
1 269 . 8 1 1 A 33 33 LEU HA H 33 4.112 3.978 0.134 1
1 279 . 8 1 1 A 33 33 LEU N N 33 119.522 118.856 0.666 1
1 6 . 9 1 1 A 2 2 ALA H H 2 8.341 8.340 0.001 1
1 7 . 9 1 1 A 2 2 ALA HA H 2 4.257 4.429 -0.172 1
1 11 . 9 1 1 A 2 2 ALA N N 2 128.151 126.280 1.871 1
1 12 . 9 1 1 A 3 3 GLU H H 3 8.123 9.684 -1.561 1
1 13 . 9 1 1 A 3 3 GLU HA H 3 4.291 3.894 0.397 1
1 18 . 9 1 1 A 3 3 GLU N N 3 119.217 122.114 -2.897 1
1 19 . 9 1 1 A 4 4 MET H H 4 8.182 8.225 -0.043 1
1 20 . 9 1 1 A 4 4 MET HA H 4 4.354 4.196 0.158 1
1 25 . 9 1 1 A 4 4 MET N N 4 122.534 116.006 6.528 1
1 26 . 9 1 1 A 5 5 GLY H H 5 8.264 8.408 -0.144 1
1 27 . 9 1 1 A 5 5 GLY HA2 H 5 4.008 4.155 -0.147 1
1 28 . 9 1 1 A 5 5 GLY HA3 H 5 3.935 4.155 -0.220 1
1 29 . 9 1 1 A 5 5 GLY N N 5 111.280 111.291 -0.011 1
1 30 . 9 1 1 A 6 6 SER H H 6 8.159 8.643 -0.484 1
1 31 . 9 1 1 A 6 6 SER HA H 6 4.342 4.337 0.005 1
1 34 . 9 1 1 A 6 6 SER N N 6 117.242 120.140 -2.898 1
1 35 . 9 1 1 A 7 7 LYS H H 7 8.188 7.763 0.425 1
1 36 . 9 1 1 A 7 7 LYS HA H 7 4.236 4.110 0.126 1
1 45 . 9 1 1 A 7 7 LYS N N 7 123.055 121.340 1.715 1
1 46 . 9 1 1 A 8 8 GLY H H 8 8.049 8.139 -0.090 1
1 47 . 9 1 1 A 8 8 GLY HA2 H 8 3.913 3.551 0.362 1
1 48 . 9 1 1 A 8 8 GLY HA3 H 8 3.806 3.551 0.255 1
1 49 . 9 1 1 A 8 8 GLY N N 8 109.733 108.504 1.229 1
1 50 . 9 1 1 A 9 9 VAL H H 9 7.768 8.158 -0.390 1
1 51 . 9 1 1 A 9 9 VAL HA H 9 3.891 3.906 -0.015 1
1 59 . 9 1 1 A 9 9 VAL N N 9 121.474 119.745 1.729 1
1 60 . 9 1 1 A 10 10 THR H H 10 7.715 7.151 0.564 1
1 61 . 9 1 1 A 10 10 THR HA H 10 4.204 4.243 -0.039 1
1 66 . 9 1 1 A 10 10 THR N N 10 117.703 116.542 1.161 1
1 67 . 9 1 1 A 11 11 ALA H H 11 8.389 8.151 0.238 1
1 68 . 9 1 1 A 11 11 ALA HA H 11 4.008 4.106 -0.098 1
1 72 . 9 1 1 A 11 11 ALA N N 11 125.631 123.318 2.313 1
1 73 . 9 1 1 A 12 12 GLY H H 12 8.261 8.233 0.028 1
1 74 . 9 1 1 A 12 12 GLY HA2 H 12 3.912 3.810 0.102 1
1 75 . 9 1 1 A 12 12 GLY HA3 H 12 3.809 3.810 -0.001 1
1 76 . 9 1 1 A 12 12 GLY N N 12 107.084 106.175 0.909 1
1 77 . 9 1 1 A 13 13 LYS H H 13 7.878 7.968 -0.090 1
1 78 . 9 1 1 A 13 13 LYS HA H 13 4.051 4.083 -0.032 1
1 87 . 9 1 1 A 13 13 LYS N N 13 124.174 121.142 3.032 1
1 88 . 9 1 1 A 14 14 ILE H H 14 7.981 8.018 -0.037 1
1 89 . 9 1 1 A 14 14 ILE HA H 14 3.739 3.722 0.017 1
1 99 . 9 1 1 A 14 14 ILE N N 14 121.478 119.701 1.777 1
1 100 . 9 1 1 A 15 15 ALA H H 15 8.445 8.444 0.001 1
1 101 . 9 1 1 A 15 15 ALA HA H 15 3.846 3.967 -0.121 1
1 105 . 9 1 1 A 15 15 ALA N N 15 123.052 123.192 -0.140 1
1 106 . 9 1 1 A 16 16 SER H H 16 8.011 8.095 -0.084 1
1 107 . 9 1 1 A 16 16 SER HA H 16 4.185 4.159 0.026 1
1 110 . 9 1 1 A 16 16 SER N N 16 112.930 113.289 -0.359 1
1 111 . 9 1 1 A 17 17 ASN H H 17 7.851 7.859 -0.008 1
1 112 . 9 1 1 A 17 17 ASN HA H 17 4.489 4.500 -0.011 1
1 117 . 9 1 1 A 17 17 ASN N N 17 122.427 121.019 1.408 1
1 119 . 9 1 1 A 18 18 VAL H H 18 8.433 8.185 0.248 1
1 120 . 9 1 1 A 18 18 VAL HA H 18 3.564 3.780 -0.216 1
1 128 . 9 1 1 A 18 18 VAL N N 18 121.996 116.695 5.301 1
1 129 . 9 1 1 A 19 19 GLN H H 19 8.360 7.875 0.485 1
1 130 . 9 1 1 A 19 19 GLN HA H 19 3.842 4.008 -0.166 1
1 137 . 9 1 1 A 19 19 GLN N N 19 121.013 121.528 -0.515 1
1 139 . 9 1 1 A 20 20 LYS H H 20 7.664 7.397 0.267 1
1 140 . 9 1 1 A 20 20 LYS HA H 20 4.003 4.110 -0.107 1
1 149 . 9 1 1 A 20 20 LYS N N 20 119.657 120.258 -0.601 1
1 150 . 9 1 1 A 21 21 LYS H H 21 7.712 7.404 0.308 1
1 151 . 9 1 1 A 21 21 LYS HA H 21 4.135 4.084 0.051 1
1 160 . 9 1 1 A 21 21 LYS N N 21 120.661 119.728 0.933 1
1 161 . 9 1 1 A 22 22 LEU H H 22 8.192 7.858 0.334 1
1 162 . 9 1 1 A 22 22 LEU HA H 22 4.182 4.240 -0.058 1
1 172 . 9 1 1 A 22 22 LEU N N 22 120.581 119.167 1.414 1
1 173 . 9 1 1 A 23 23 THR H H 23 7.990 8.037 -0.047 1
1 174 . 9 1 1 A 23 23 THR HA H 23 4.045 3.942 0.103 1
1 179 . 9 1 1 A 23 23 THR N N 23 115.621 115.340 0.281 1
1 180 . 9 1 1 A 24 24 ARG H H 24 7.799 8.019 -0.220 1
1 181 . 9 1 1 A 24 24 ARG HA H 24 4.078 4.261 -0.183 1
1 189 . 9 1 1 A 24 24 ARG N N 24 123.192 120.417 2.775 1
1 191 . 9 1 1 A 25 25 ALA H H 25 8.080 8.164 -0.084 1
1 192 . 9 1 1 A 25 25 ALA HA H 25 4.023 4.061 -0.038 1
1 196 . 9 1 1 A 25 25 ALA N N 25 123.717 122.409 1.308 1
1 197 . 9 1 1 A 26 26 GLN H H 26 8.317 7.839 0.478 1
1 198 . 9 1 1 A 26 26 GLN HA H 26 3.841 4.019 -0.178 1
1 205 . 9 1 1 A 26 26 GLN N N 26 118.677 117.541 1.136 1
1 207 . 9 1 1 A 27 27 GLU H H 27 7.913 7.816 0.097 1
1 208 . 9 1 1 A 27 27 GLU HA H 27 4.004 4.086 -0.082 1
1 213 . 9 1 1 A 27 27 GLU N N 27 118.496 120.594 -2.098 1
1 214 . 9 1 1 A 28 28 LYS H H 28 7.857 7.704 0.153 1
1 215 . 9 1 1 A 28 28 LYS HA H 28 4.068 4.176 -0.108 1
1 224 . 9 1 1 A 28 28 LYS N N 28 120.774 121.219 -0.445 1
1 225 . 9 1 1 A 29 29 VAL H H 29 8.035 8.017 0.018 1
1 226 . 9 1 1 A 29 29 VAL HA H 29 3.597 3.829 -0.232 1
1 234 . 9 1 1 A 29 29 VAL N N 29 120.353 119.091 1.262 1
1 235 . 9 1 1 A 30 30 LEU H H 30 8.105 7.764 0.341 1
1 236 . 9 1 1 A 30 30 LEU HA H 30 4.011 4.024 -0.013 1
1 246 . 9 1 1 A 30 30 LEU N N 30 120.674 120.298 0.376 1
1 247 . 9 1 1 A 31 31 GLN H H 31 7.741 8.387 -0.646 1
1 248 . 9 1 1 A 31 31 GLN HA H 31 4.007 4.186 -0.179 1
1 255 . 9 1 1 A 31 31 GLN N N 31 117.642 118.509 -0.867 1
1 257 . 9 1 1 A 32 32 LYS H H 32 7.581 7.982 -0.401 1
1 258 . 9 1 1 A 32 32 LYS HA H 32 4.176 4.121 0.055 1
1 267 . 9 1 1 A 32 32 LYS N N 32 119.328 118.539 0.789 1
1 268 . 9 1 1 A 33 33 LEU H H 33 7.780 7.769 0.011 1
1 269 . 9 1 1 A 33 33 LEU HA H 33 4.112 4.031 0.081 1
1 279 . 9 1 1 A 33 33 LEU N N 33 119.522 120.637 -1.115 1
1 6 . 10 1 1 A 2 2 ALA H H 2 8.341 8.328 0.013 1
1 7 . 10 1 1 A 2 2 ALA HA H 2 4.257 4.499 -0.242 1
1 11 . 10 1 1 A 2 2 ALA N N 2 128.151 120.010 8.141 1
1 12 . 10 1 1 A 3 3 GLU H H 3 8.123 9.235 -1.112 1
1 13 . 10 1 1 A 3 3 GLU HA H 3 4.291 4.186 0.105 1
1 18 . 10 1 1 A 3 3 GLU N N 3 119.217 118.396 0.821 1
1 19 . 10 1 1 A 4 4 MET H H 4 8.182 8.456 -0.274 1
1 20 . 10 1 1 A 4 4 MET HA H 4 4.354 4.076 0.278 1
1 25 . 10 1 1 A 4 4 MET N N 4 122.534 119.331 3.203 1
1 26 . 10 1 1 A 5 5 GLY H H 5 8.264 8.091 0.173 1
1 27 . 10 1 1 A 5 5 GLY HA2 H 5 4.008 4.098 -0.090 1
1 28 . 10 1 1 A 5 5 GLY HA3 H 5 3.935 4.098 -0.163 1
1 29 . 10 1 1 A 5 5 GLY N N 5 111.280 107.548 3.732 1
1 30 . 10 1 1 A 6 6 SER H H 6 8.159 8.240 -0.081 1
1 31 . 10 1 1 A 6 6 SER HA H 6 4.342 4.218 0.124 1
1 34 . 10 1 1 A 6 6 SER N N 6 117.242 111.274 5.968 1
1 35 . 10 1 1 A 7 7 LYS H H 7 8.188 8.083 0.105 1
1 36 . 10 1 1 A 7 7 LYS HA H 7 4.236 4.158 0.078 1
1 45 . 10 1 1 A 7 7 LYS N N 7 123.055 119.561 3.494 1
1 46 . 10 1 1 A 8 8 GLY H H 8 8.049 8.258 -0.209 1
1 47 . 10 1 1 A 8 8 GLY HA2 H 8 3.913 3.554 0.359 1
1 48 . 10 1 1 A 8 8 GLY HA3 H 8 3.806 3.554 0.252 1
1 49 . 10 1 1 A 8 8 GLY N N 8 109.733 108.343 1.390 1
1 50 . 10 1 1 A 9 9 VAL H H 9 7.768 8.158 -0.390 1
1 51 . 10 1 1 A 9 9 VAL HA H 9 3.891 3.811 0.080 1
1 59 . 10 1 1 A 9 9 VAL N N 9 121.474 120.066 1.408 1
1 60 . 10 1 1 A 10 10 THR H H 10 7.715 7.725 -0.010 1
1 61 . 10 1 1 A 10 10 THR HA H 10 4.204 4.151 0.053 1
1 66 . 10 1 1 A 10 10 THR N N 10 117.703 117.080 0.623 1
1 67 . 10 1 1 A 11 11 ALA H H 11 8.389 8.337 0.052 1
1 68 . 10 1 1 A 11 11 ALA HA H 11 4.008 4.102 -0.094 1
1 72 . 10 1 1 A 11 11 ALA N N 11 125.631 123.468 2.163 1
1 73 . 10 1 1 A 12 12 GLY H H 12 8.261 8.366 -0.105 1
1 74 . 10 1 1 A 12 12 GLY HA2 H 12 3.912 3.660 0.252 1
1 75 . 10 1 1 A 12 12 GLY HA3 H 12 3.809 3.660 0.149 1
1 76 . 10 1 1 A 12 12 GLY N N 12 107.084 107.529 -0.445 1
1 77 . 10 1 1 A 13 13 LYS H H 13 7.878 8.344 -0.466 1
1 78 . 10 1 1 A 13 13 LYS HA H 13 4.051 4.057 -0.006 1
1 87 . 10 1 1 A 13 13 LYS N N 13 124.174 120.762 3.412 1
1 88 . 10 1 1 A 14 14 ILE H H 14 7.981 7.480 0.501 1
1 89 . 10 1 1 A 14 14 ILE HA H 14 3.739 3.635 0.104 1
1 99 . 10 1 1 A 14 14 ILE N N 14 121.478 120.836 0.642 1
1 100 . 10 1 1 A 15 15 ALA H H 15 8.445 8.092 0.353 1
1 101 . 10 1 1 A 15 15 ALA HA H 15 3.846 3.944 -0.098 1
1 105 . 10 1 1 A 15 15 ALA N N 15 123.052 122.680 0.372 1
1 106 . 10 1 1 A 16 16 SER H H 16 8.011 7.607 0.404 1
1 107 . 10 1 1 A 16 16 SER HA H 16 4.185 4.105 0.080 1
1 110 . 10 1 1 A 16 16 SER N N 16 112.930 112.961 -0.031 1
1 111 . 10 1 1 A 17 17 ASN H H 17 7.851 7.901 -0.050 1
1 112 . 10 1 1 A 17 17 ASN HA H 17 4.489 4.505 -0.016 1
1 117 . 10 1 1 A 17 17 ASN N N 17 122.427 120.171 2.256 1
1 119 . 10 1 1 A 18 18 VAL H H 18 8.433 8.284 0.149 1
1 120 . 10 1 1 A 18 18 VAL HA H 18 3.564 3.824 -0.260 1
1 128 . 10 1 1 A 18 18 VAL N N 18 121.996 116.233 5.763 1
1 129 . 10 1 1 A 19 19 GLN H H 19 8.360 8.076 0.284 1
1 130 . 10 1 1 A 19 19 GLN HA H 19 3.842 4.015 -0.173 1
1 137 . 10 1 1 A 19 19 GLN N N 19 121.013 120.483 0.530 1
1 139 . 10 1 1 A 20 20 LYS H H 20 7.664 8.110 -0.446 1
1 140 . 10 1 1 A 20 20 LYS HA H 20 4.003 4.016 -0.013 1
1 149 . 10 1 1 A 20 20 LYS N N 20 119.657 118.832 0.825 1
1 150 . 10 1 1 A 21 21 LYS H H 21 7.712 7.599 0.113 1
1 151 . 10 1 1 A 21 21 LYS HA H 21 4.135 4.131 0.004 1
1 160 . 10 1 1 A 21 21 LYS N N 21 120.661 119.822 0.839 1
1 161 . 10 1 1 A 22 22 LEU H H 22 8.192 7.985 0.207 1
1 162 . 10 1 1 A 22 22 LEU HA H 22 4.182 4.072 0.110 1
1 172 . 10 1 1 A 22 22 LEU N N 22 120.581 119.098 1.483 1
1 173 . 10 1 1 A 23 23 THR H H 23 7.990 8.261 -0.271 1
1 174 . 10 1 1 A 23 23 THR HA H 23 4.045 3.942 0.103 1
1 179 . 10 1 1 A 23 23 THR N N 23 115.621 115.613 0.008 1
1 180 . 10 1 1 A 24 24 ARG H H 24 7.799 8.129 -0.330 1
1 181 . 10 1 1 A 24 24 ARG HA H 24 4.078 4.029 0.049 1
1 189 . 10 1 1 A 24 24 ARG N N 24 123.192 119.967 3.225 1
1 191 . 10 1 1 A 25 25 ALA H H 25 8.080 8.098 -0.018 1
1 192 . 10 1 1 A 25 25 ALA HA H 25 4.023 4.050 -0.027 1
1 196 . 10 1 1 A 25 25 ALA N N 25 123.717 122.111 1.606 1
1 197 . 10 1 1 A 26 26 GLN H H 26 8.317 7.992 0.325 1
1 198 . 10 1 1 A 26 26 GLN HA H 26 3.841 3.977 -0.136 1
1 205 . 10 1 1 A 26 26 GLN N N 26 118.677 117.652 1.025 1
1 207 . 10 1 1 A 27 27 GLU H H 27 7.913 7.690 0.223 1
1 208 . 10 1 1 A 27 27 GLU HA H 27 4.004 4.089 -0.085 1
1 213 . 10 1 1 A 27 27 GLU N N 27 118.496 120.486 -1.990 1
1 214 . 10 1 1 A 28 28 LYS H H 28 7.857 7.643 0.214 1
1 215 . 10 1 1 A 28 28 LYS HA H 28 4.068 4.179 -0.111 1
1 224 . 10 1 1 A 28 28 LYS N N 28 120.774 121.282 -0.508 1
1 225 . 10 1 1 A 29 29 VAL H H 29 8.035 8.165 -0.130 1
1 226 . 10 1 1 A 29 29 VAL HA H 29 3.597 3.825 -0.228 1
1 234 . 10 1 1 A 29 29 VAL N N 29 120.353 118.998 1.355 1
1 235 . 10 1 1 A 30 30 LEU H H 30 8.105 7.705 0.400 1
1 236 . 10 1 1 A 30 30 LEU HA H 30 4.011 4.018 -0.007 1
1 246 . 10 1 1 A 30 30 LEU N N 30 120.674 120.311 0.363 1
1 247 . 10 1 1 A 31 31 GLN H H 31 7.741 8.360 -0.619 1
1 248 . 10 1 1 A 31 31 GLN HA H 31 4.007 4.204 -0.197 1
1 255 . 10 1 1 A 31 31 GLN N N 31 117.642 118.537 -0.895 1
1 257 . 10 1 1 A 32 32 LYS H H 32 7.581 7.756 -0.175 1
1 258 . 10 1 1 A 32 32 LYS HA H 32 4.176 4.118 0.058 1
1 267 . 10 1 1 A 32 32 LYS N N 32 119.328 120.554 -1.226 1
1 268 . 10 1 1 A 33 33 LEU H H 33 7.780 7.693 0.087 1
1 269 . 10 1 1 A 33 33 LEU HA H 33 4.112 3.980 0.132 1
1 279 . 10 1 1 A 33 33 LEU N N 33 119.522 119.346 0.176 1
stop_
loop_
_SPARTA_output.Data_ID
_SPARTA_output.Assigned_chem_shift_list_ID
_SPARTA_output.Conformer_ID
_SPARTA_output.Entity_ID
_SPARTA_output.Data_type
_SPARTA_output.Data_atom
_SPARTA_output.Data_num_shifts
_SPARTA_output.Data_value
_SPARTA_output.Entity_delta_chem_shifts_ID
1 1 1 1 "RMS(OBS, PRED)" C 0 0.000 1
2 1 1 1 "RMS(OBS, PRED)" CA 0 0.000 1
3 1 1 1 "RMS(OBS, PRED)" CB 0 0.000 1
4 1 1 1 "RMS(OBS, PRED)" H 32 0.282 1
5 1 1 1 "RMS(OBS, PRED)" HA 35 0.144 1
6 1 1 1 "RMS(OBS, PRED)" N 32 2.586 1
7 1 2 1 "RMS(OBS, PRED)" C 0 0.000 1
8 1 2 1 "RMS(OBS, PRED)" CA 0 0.000 1
9 1 2 1 "RMS(OBS, PRED)" CB 0 0.000 1
10 1 2 1 "RMS(OBS, PRED)" H 32 0.363 1
11 1 2 1 "RMS(OBS, PRED)" HA 35 0.170 1
12 1 2 1 "RMS(OBS, PRED)" N 32 3.360 1
13 1 3 1 "RMS(OBS, PRED)" C 0 0.000 1
14 1 3 1 "RMS(OBS, PRED)" CA 0 0.000 1
15 1 3 1 "RMS(OBS, PRED)" CB 0 0.000 1
16 1 3 1 "RMS(OBS, PRED)" H 32 0.290 1
17 1 3 1 "RMS(OBS, PRED)" HA 35 0.169 1
18 1 3 1 "RMS(OBS, PRED)" N 32 2.182 1
19 1 4 1 "RMS(OBS, PRED)" C 0 0.000 1
20 1 4 1 "RMS(OBS, PRED)" CA 0 0.000 1
21 1 4 1 "RMS(OBS, PRED)" CB 0 0.000 1
22 1 4 1 "RMS(OBS, PRED)" H 32 0.290 1
23 1 4 1 "RMS(OBS, PRED)" HA 35 0.184 1
24 1 4 1 "RMS(OBS, PRED)" N 32 2.891 1
25 1 5 1 "RMS(OBS, PRED)" C 0 0.000 1
26 1 5 1 "RMS(OBS, PRED)" CA 0 0.000 1
27 1 5 1 "RMS(OBS, PRED)" CB 0 0.000 1
28 1 5 1 "RMS(OBS, PRED)" H 32 0.344 1
29 1 5 1 "RMS(OBS, PRED)" HA 35 0.148 1
30 1 5 1 "RMS(OBS, PRED)" N 32 2.017 1
31 1 6 1 "RMS(OBS, PRED)" C 0 0.000 1
32 1 6 1 "RMS(OBS, PRED)" CA 0 0.000 1
33 1 6 1 "RMS(OBS, PRED)" CB 0 0.000 1
34 1 6 1 "RMS(OBS, PRED)" H 32 0.305 1
35 1 6 1 "RMS(OBS, PRED)" HA 35 0.186 1
36 1 6 1 "RMS(OBS, PRED)" N 32 2.186 1
37 1 7 1 "RMS(OBS, PRED)" C 0 0.000 1
38 1 7 1 "RMS(OBS, PRED)" CA 0 0.000 1
39 1 7 1 "RMS(OBS, PRED)" CB 0 0.000 1
40 1 7 1 "RMS(OBS, PRED)" H 32 0.326 1
41 1 7 1 "RMS(OBS, PRED)" HA 35 0.186 1
42 1 7 1 "RMS(OBS, PRED)" N 32 2.543 1
43 1 8 1 "RMS(OBS, PRED)" C 0 0.000 1
44 1 8 1 "RMS(OBS, PRED)" CA 0 0.000 1
45 1 8 1 "RMS(OBS, PRED)" CB 0 0.000 1
46 1 8 1 "RMS(OBS, PRED)" H 32 0.325 1
47 1 8 1 "RMS(OBS, PRED)" HA 35 0.171 1
48 1 8 1 "RMS(OBS, PRED)" N 32 1.998 1
49 1 9 1 "RMS(OBS, PRED)" C 0 0.000 1
50 1 9 1 "RMS(OBS, PRED)" CA 0 0.000 1
51 1 9 1 "RMS(OBS, PRED)" CB 0 0.000 1
52 1 9 1 "RMS(OBS, PRED)" H 32 0.402 1
53 1 9 1 "RMS(OBS, PRED)" HA 35 0.155 1
54 1 9 1 "RMS(OBS, PRED)" N 32 2.153 1
55 1 10 1 "RMS(OBS, PRED)" C 0 0.000 1
56 1 10 1 "RMS(OBS, PRED)" CA 0 0.000 1
57 1 10 1 "RMS(OBS, PRED)" CB 0 0.000 1
58 1 10 1 "RMS(OBS, PRED)" H 32 0.344 1
59 1 10 1 "RMS(OBS, PRED)" HA 35 0.153 1
60 1 10 1 "RMS(OBS, PRED)" N 32 2.694 1
stop_
save_
save_delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average
_Entity_delta_chem_shifts.Conformer_type "average"
_Entity_delta_chem_shifts.ID 2
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 6 . 1 1 A 2 2 ALA H H 2 8.341 8.610 -0.269 2
1 7 . 1 1 A 2 2 ALA HA H 2 4.257 4.479 -0.222 2
1 11 . 1 1 A 2 2 ALA N N 2 128.151 124.926 3.225 2
1 12 . 1 1 A 3 3 GLU H H 3 8.123 8.752 -0.629 2
1 13 . 1 1 A 3 3 GLU HA H 3 4.291 4.150 0.141 2
1 18 . 1 1 A 3 3 GLU N N 3 119.217 118.750 0.467 2
1 19 . 1 1 A 4 4 MET H H 4 8.182 8.402 -0.220 2
1 20 . 1 1 A 4 4 MET HA H 4 4.354 4.283 0.071 2
1 25 . 1 1 A 4 4 MET N N 4 122.534 117.451 5.083 2
1 26 . 1 1 A 5 5 GLY H H 5 8.264 8.132 0.132 2
1 27 . 1 1 A 5 5 GLY HA2 H 5 4.008 4.056 -0.048 2
1 28 . 1 1 A 5 5 GLY HA3 H 5 3.935 4.056 -0.121 2
1 29 . 1 1 A 5 5 GLY N N 5 111.280 107.753 3.527 2
1 30 . 1 1 A 6 6 SER H H 6 8.159 8.509 -0.350 2
1 31 . 1 1 A 6 6 SER HA H 6 4.342 4.376 -0.034 2
1 34 . 1 1 A 6 6 SER N N 6 117.242 116.334 0.908 2
1 35 . 1 1 A 7 7 LYS H H 7 8.188 7.886 0.302 2
1 36 . 1 1 A 7 7 LYS HA H 7 4.236 4.132 0.104 2
1 45 . 1 1 A 7 7 LYS N N 7 123.055 121.034 2.021 2
1 46 . 1 1 A 8 8 GLY H H 8 8.049 8.127 -0.079 2
1 47 . 1 1 A 8 8 GLY HA2 H 8 3.913 3.570 0.343 2
1 48 . 1 1 A 8 8 GLY HA3 H 8 3.806 3.570 0.236 2
1 49 . 1 1 A 8 8 GLY N N 8 109.733 108.184 1.549 2
1 50 . 1 1 A 9 9 VAL H H 9 7.768 8.060 -0.292 2
1 51 . 1 1 A 9 9 VAL HA H 9 3.891 3.866 0.025 2
1 59 . 1 1 A 9 9 VAL N N 9 121.474 119.884 1.590 2
1 60 . 1 1 A 10 10 THR H H 10 7.715 7.594 0.121 2
1 61 . 1 1 A 10 10 THR HA H 10 4.204 4.068 0.136 2
1 66 . 1 1 A 10 10 THR N N 10 117.703 116.907 0.796 2
1 67 . 1 1 A 11 11 ALA H H 11 8.389 8.247 0.142 2
1 68 . 1 1 A 11 11 ALA HA H 11 4.008 4.108 -0.100 2
1 72 . 1 1 A 11 11 ALA N N 11 125.631 123.292 2.339 2
1 73 . 1 1 A 12 12 GLY H H 12 8.261 8.323 -0.062 2
1 74 . 1 1 A 12 12 GLY HA2 H 12 3.912 3.743 0.169 2
1 75 . 1 1 A 12 12 GLY HA3 H 12 3.809 3.744 0.066 2
1 76 . 1 1 A 12 12 GLY N N 12 107.084 106.988 0.096 2
1 77 . 1 1 A 13 13 LYS H H 13 7.878 8.008 -0.130 2
1 78 . 1 1 A 13 13 LYS HA H 13 4.051 4.062 -0.011 2
1 87 . 1 1 A 13 13 LYS N N 13 124.174 121.133 3.041 2
1 88 . 1 1 A 14 14 ILE H H 14 7.981 7.789 0.192 2
1 89 . 1 1 A 14 14 ILE HA H 14 3.739 3.719 0.020 2
1 99 . 1 1 A 14 14 ILE N N 14 121.478 120.520 0.958 2
1 100 . 1 1 A 15 15 ALA H H 15 8.445 8.266 0.179 2
1 101 . 1 1 A 15 15 ALA HA H 15 3.846 3.975 -0.129 2
1 105 . 1 1 A 15 15 ALA N N 15 123.052 123.100 -0.048 2
1 106 . 1 1 A 16 16 SER H H 16 8.011 7.826 0.185 2
1 107 . 1 1 A 16 16 SER HA H 16 4.185 4.124 0.061 2
1 110 . 1 1 A 16 16 SER N N 16 112.930 113.092 -0.162 2
1 111 . 1 1 A 17 17 ASN H H 17 7.851 7.745 0.106 2
1 112 . 1 1 A 17 17 ASN HA H 17 4.489 4.545 -0.056 2
1 117 . 1 1 A 17 17 ASN N N 17 122.427 120.308 2.118 2
1 119 . 1 1 A 18 18 VAL H H 18 8.433 8.178 0.256 2
1 120 . 1 1 A 18 18 VAL HA H 18 3.564 3.775 -0.211 2
1 128 . 1 1 A 18 18 VAL N N 18 121.996 116.553 5.443 2
1 129 . 1 1 A 19 19 GLN H H 19 8.360 8.039 0.321 2
1 130 . 1 1 A 19 19 GLN HA H 19 3.842 4.006 -0.164 2
1 137 . 1 1 A 19 19 GLN N N 19 121.013 121.138 -0.124 2
1 139 . 1 1 A 20 20 LYS H H 20 7.664 7.667 -0.003 2
1 140 . 1 1 A 20 20 LYS HA H 20 4.003 4.095 -0.092 2
1 149 . 1 1 A 20 20 LYS N N 20 119.657 119.348 0.309 2
1 150 . 1 1 A 21 21 LYS H H 21 7.712 7.540 0.172 2
1 151 . 1 1 A 21 21 LYS HA H 21 4.135 4.127 0.008 2
1 160 . 1 1 A 21 21 LYS N N 21 120.661 120.019 0.642 2
1 161 . 1 1 A 22 22 LEU H H 22 8.192 7.890 0.302 2
1 162 . 1 1 A 22 22 LEU HA H 22 4.182 4.111 0.071 2
1 172 . 1 1 A 22 22 LEU N N 22 120.581 119.974 0.607 2
1 173 . 1 1 A 23 23 THR H H 23 7.990 8.086 -0.096 2
1 174 . 1 1 A 23 23 THR HA H 23 4.045 3.914 0.131 2
1 179 . 1 1 A 23 23 THR N N 23 115.621 114.253 1.368 2
1 180 . 1 1 A 24 24 ARG H H 24 7.799 8.027 -0.228 2
1 181 . 1 1 A 24 24 ARG HA H 24 4.078 4.074 0.004 2
1 189 . 1 1 A 24 24 ARG N N 24 123.192 120.959 2.233 2
1 191 . 1 1 A 25 25 ALA H H 25 8.080 8.081 -0.001 2
1 192 . 1 1 A 25 25 ALA HA H 25 4.023 4.055 -0.032 2
1 196 . 1 1 A 25 25 ALA N N 25 123.717 121.913 1.804 2
1 197 . 1 1 A 26 26 GLN H H 26 8.317 7.938 0.379 2
1 198 . 1 1 A 26 26 GLN HA H 26 3.841 3.985 -0.143 2
1 205 . 1 1 A 26 26 GLN N N 26 118.677 117.882 0.795 2
1 207 . 1 1 A 27 27 GLU H H 27 7.913 7.831 0.082 2
1 208 . 1 1 A 27 27 GLU HA H 27 4.004 4.076 -0.072 2
1 213 . 1 1 A 27 27 GLU N N 27 118.496 120.169 -1.673 2
1 214 . 1 1 A 28 28 LYS H H 28 7.857 7.713 0.144 2
1 215 . 1 1 A 28 28 LYS HA H 28 4.068 4.213 -0.145 2
1 224 . 1 1 A 28 28 LYS N N 28 120.774 121.156 -0.382 2
1 225 . 1 1 A 29 29 VAL H H 29 8.035 8.060 -0.025 2
1 226 . 1 1 A 29 29 VAL HA H 29 3.597 3.826 -0.229 2
1 234 . 1 1 A 29 29 VAL N N 29 120.353 118.986 1.367 2
1 235 . 1 1 A 30 30 LEU H H 30 8.105 7.768 0.337 2
1 236 . 1 1 A 30 30 LEU HA H 30 4.011 4.169 -0.158 2
1 246 . 1 1 A 30 30 LEU N N 30 120.674 121.453 -0.779 2
1 247 . 1 1 A 31 31 GLN H H 31 7.741 8.263 -0.522 2
1 248 . 1 1 A 31 31 GLN HA H 31 4.007 4.116 -0.109 2
1 255 . 1 1 A 31 31 GLN N N 31 117.642 118.683 -1.041 2
1 257 . 1 1 A 32 32 LYS H H 32 7.581 7.969 -0.388 2
1 258 . 1 1 A 32 32 LYS HA H 32 4.176 4.114 0.062 2
1 267 . 1 1 A 32 32 LYS N N 32 119.328 120.499 -1.171 2
1 268 . 1 1 A 33 33 LEU H H 33 7.780 7.777 0.003 2
1 269 . 1 1 A 33 33 LEU HA H 33 4.112 3.986 0.126 2
1 279 . 1 1 A 33 33 LEU N N 33 119.522 119.161 0.361 2
stop_
save_