data_19587 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 19587 _Entry.PDB_ID 2MG6 save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts _Entity_delta_chem_shifts.Model_type single _Entity_delta_chem_shifts.Entry_ID 19587 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_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.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 1 . 1 1 5 5 ASP N N 5 122.687 122.687 126.037 -3.350 19587 2 1 1 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.867 0.213 19587 3 1 1 . 1 1 5 5 ASP CA C 5 51.056 51.056 53.399 -2.343 19587 4 1 1 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.296 -0.467 19587 5 1 1 . 1 1 5 5 ASP H H 5 7.814 7.814 8.562 -0.748 19587 6 1 1 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.395 0.020 19587 7 1 1 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.139 -0.638 19587 8 1 1 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.900 0.455 19587 9 1 1 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.422 -0.156 19587 10 1 1 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.360 -0.703 19587 11 1 1 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.176 -0.444 19587 12 1 1 . 1 1 7 7 ARG H H 7 8.321 8.321 7.921 0.400 19587 13 1 1 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.412 0.081 19587 14 1 1 . 1 1 8 8 CYS CA C 8 57.016 57.016 61.570 -4.554 19587 15 1 1 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.608 15.124 19587 16 1 1 . 1 1 8 8 CYS H H 8 7.948 7.948 8.405 -0.457 19587 17 1 1 . 1 1 9 9 ASN N N 9 120.284 120.284 118.604 1.680 19587 18 1 1 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.458 0.103 19587 19 1 1 . 1 1 9 9 ASN CA C 9 53.789 53.789 57.059 -3.270 19587 20 1 1 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.884 -0.196 19587 21 1 1 . 1 1 9 9 ASN H H 9 8.460 8.460 8.567 -0.107 19587 22 1 1 . 1 1 10 10 TYR N N 10 119.061 119.061 115.489 3.572 19587 23 1 1 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.513 -0.118 19587 24 1 1 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.227 -1.512 19587 25 1 1 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.597 -0.189 19587 26 1 1 . 1 1 10 10 TYR H H 10 7.864 7.864 8.147 -0.283 19587 27 1 1 . 1 1 11 11 ASP N N 11 119.240 119.240 119.055 0.185 19587 28 1 1 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.628 -0.192 19587 29 1 1 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.973 -1.467 19587 30 1 1 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.296 -1.796 19587 31 1 1 . 1 1 11 11 ASP H H 11 8.120 8.120 7.818 0.302 19587 32 1 1 . 1 1 12 12 HIS N N 12 116.534 116.534 117.808 -1.274 19587 33 1 1 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.982 0.013 19587 34 1 1 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.922 -0.241 19587 35 1 1 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.262 -1.679 19587 36 1 1 . 1 1 12 12 HIS H H 12 8.023 8.023 8.869 -0.846 19587 37 1 1 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.415 0.045 19587 38 1 1 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.632 -0.475 19587 39 1 1 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.859 0.166 19587 40 1 1 . 1 1 14 14 GLU N N 14 120.668 120.668 117.698 2.970 19587 41 1 1 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.127 0.259 19587 42 1 1 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.712 -1.232 19587 43 1 1 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.481 0.126 19587 44 1 1 . 1 1 14 14 GLU H H 14 9.090 9.090 8.802 0.288 19587 45 1 2 . 1 1 5 5 ASP N N 5 122.687 122.687 126.074 -3.387 19587 46 1 2 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.934 0.146 19587 47 1 2 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.753 -1.697 19587 48 1 2 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.250 -0.421 19587 49 1 2 . 1 1 5 5 ASP H H 5 7.814 7.814 8.404 -0.590 19587 50 1 2 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.440 -0.025 19587 51 1 2 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.207 -0.706 19587 52 1 2 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.775 0.580 19587 53 1 2 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.302 -0.036 19587 54 1 2 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.814 -1.157 19587 55 1 2 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.154 -0.422 19587 56 1 2 . 1 1 7 7 ARG H H 7 8.321 8.321 8.096 0.225 19587 57 1 2 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.726 -0.234 19587 58 1 2 . 1 1 8 8 CYS CA C 8 57.016 57.016 59.592 -2.576 19587 59 1 2 . 1 1 8 8 CYS CB C 8 41.732 41.732 28.976 12.756 19587 60 1 2 . 1 1 8 8 CYS H H 8 7.948 7.948 8.359 -0.411 19587 61 1 2 . 1 1 9 9 ASN N N 9 120.284 120.284 119.212 1.072 19587 62 1 2 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.516 0.045 19587 63 1 2 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.913 -3.124 19587 64 1 2 . 1 1 9 9 ASN CB C 9 38.688 38.688 39.009 -0.321 19587 65 1 2 . 1 1 9 9 ASN H H 9 8.460 8.460 9.089 -0.629 19587 66 1 2 . 1 1 10 10 TYR N N 10 119.061 119.061 117.265 1.796 19587 67 1 2 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.497 -0.102 19587 68 1 2 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.495 -1.780 19587 69 1 2 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.569 -0.161 19587 70 1 2 . 1 1 10 10 TYR H H 10 7.864 7.864 7.911 -0.047 19587 71 1 2 . 1 1 11 11 ASP N N 11 119.240 119.240 118.362 0.878 19587 72 1 2 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.643 -0.207 19587 73 1 2 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.916 -1.410 19587 74 1 2 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.726 -1.226 19587 75 1 2 . 1 1 11 11 ASP H H 11 8.120 8.120 8.201 -0.081 19587 76 1 2 . 1 1 12 12 HIS N N 12 116.534 116.534 118.374 -1.840 19587 77 1 2 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.977 0.018 19587 78 1 2 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.686 -0.005 19587 79 1 2 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.882 -1.299 19587 80 1 2 . 1 1 12 12 HIS H H 12 8.023 8.023 8.704 -0.681 19587 81 1 2 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.398 0.062 19587 82 1 2 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.401 -0.244 19587 83 1 2 . 1 1 13 13 PRO CB C 13 32.025 32.025 32.151 -0.126 19587 84 1 2 . 1 1 14 14 GLU N N 14 120.668 120.668 118.775 1.893 19587 85 1 2 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.068 0.318 19587 86 1 2 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.846 -1.367 19587 87 1 2 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.286 0.321 19587 88 1 2 . 1 1 14 14 GLU H H 14 9.090 9.090 8.832 0.258 19587 89 1 3 . 1 1 5 5 ASP N N 5 122.687 122.687 125.611 -2.924 19587 90 1 3 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.111 -0.031 19587 91 1 3 . 1 1 5 5 ASP CA C 5 51.056 51.056 51.964 -0.908 19587 92 1 3 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.329 0.500 19587 93 1 3 . 1 1 5 5 ASP H H 5 7.814 7.814 7.637 0.177 19587 94 1 3 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.524 -0.109 19587 95 1 3 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.894 -0.393 19587 96 1 3 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.126 0.229 19587 97 1 3 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.183 0.083 19587 98 1 3 . 1 1 7 7 ARG CA C 7 56.657 56.657 58.540 -1.883 19587 99 1 3 . 1 1 7 7 ARG CB C 7 29.732 29.732 29.392 0.340 19587 100 1 3 . 1 1 7 7 ARG H H 7 8.321 8.321 8.579 -0.258 19587 101 1 3 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.612 -0.119 19587 102 1 3 . 1 1 8 8 CYS CA C 8 57.016 57.016 60.362 -3.346 19587 103 1 3 . 1 1 8 8 CYS CB C 8 41.732 41.732 27.408 14.324 19587 104 1 3 . 1 1 8 8 CYS H H 8 7.948 7.948 8.697 -0.749 19587 105 1 3 . 1 1 9 9 ASN N N 9 120.284 120.284 120.169 0.115 19587 106 1 3 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.452 0.109 19587 107 1 3 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.331 -2.542 19587 108 1 3 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.540 0.148 19587 109 1 3 . 1 1 9 9 ASN H H 9 8.460 8.460 8.698 -0.238 19587 110 1 3 . 1 1 10 10 TYR N N 10 119.061 119.061 119.486 -0.425 19587 111 1 3 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.474 -0.079 19587 112 1 3 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.664 -1.950 19587 113 1 3 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.886 -0.478 19587 114 1 3 . 1 1 10 10 TYR H H 10 7.864 7.864 8.098 -0.234 19587 115 1 3 . 1 1 11 11 ASP N N 11 119.240 119.240 118.100 1.140 19587 116 1 3 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.383 0.053 19587 117 1 3 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.418 -1.912 19587 118 1 3 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.474 -1.974 19587 119 1 3 . 1 1 11 11 ASP H H 11 8.120 8.120 7.934 0.186 19587 120 1 3 . 1 1 12 12 HIS N N 12 116.534 116.534 117.816 -1.282 19587 121 1 3 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.960 0.035 19587 122 1 3 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.828 -0.146 19587 123 1 3 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.085 -1.502 19587 124 1 3 . 1 1 12 12 HIS H H 12 8.023 8.023 8.605 -0.582 19587 125 1 3 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.454 0.006 19587 126 1 3 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.429 -0.272 19587 127 1 3 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.912 0.114 19587 128 1 3 . 1 1 14 14 GLU N N 14 120.668 120.668 119.246 1.422 19587 129 1 3 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.089 0.297 19587 130 1 3 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.799 -1.319 19587 131 1 3 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.505 0.102 19587 132 1 3 . 1 1 14 14 GLU H H 14 9.090 9.090 8.695 0.395 19587 133 1 4 . 1 1 5 5 ASP N N 5 122.687 122.687 125.944 -3.257 19587 134 1 4 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.062 0.018 19587 135 1 4 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.218 -1.161 19587 136 1 4 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.958 -1.129 19587 137 1 4 . 1 1 5 5 ASP H H 5 7.814 7.814 8.207 -0.393 19587 138 1 4 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.361 0.054 19587 139 1 4 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.957 -0.456 19587 140 1 4 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.172 0.183 19587 141 1 4 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.362 -0.096 19587 142 1 4 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.746 -1.089 19587 143 1 4 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.015 -0.283 19587 144 1 4 . 1 1 7 7 ARG H H 7 8.321 8.321 8.400 -0.079 19587 145 1 4 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.309 0.184 19587 146 1 4 . 1 1 8 8 CYS CA C 8 57.016 57.016 62.997 -5.981 19587 147 1 4 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.076 15.656 19587 148 1 4 . 1 1 8 8 CYS H H 8 7.948 7.948 8.196 -0.248 19587 149 1 4 . 1 1 9 9 ASN N N 9 120.284 120.284 117.349 2.935 19587 150 1 4 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.508 0.053 19587 151 1 4 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.384 -2.595 19587 152 1 4 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.316 0.372 19587 153 1 4 . 1 1 9 9 ASN H H 9 8.460 8.460 8.346 0.114 19587 154 1 4 . 1 1 10 10 TYR N N 10 119.061 119.061 117.817 1.244 19587 155 1 4 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.437 -0.042 19587 156 1 4 . 1 1 10 10 TYR CA C 10 58.715 58.715 61.036 -2.321 19587 157 1 4 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.680 -0.272 19587 158 1 4 . 1 1 10 10 TYR H H 10 7.864 7.864 8.582 -0.718 19587 159 1 4 . 1 1 11 11 ASP N N 11 119.240 119.240 118.536 0.704 19587 160 1 4 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.594 -0.158 19587 161 1 4 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.436 -1.930 19587 162 1 4 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.168 -1.668 19587 163 1 4 . 1 1 11 11 ASP H H 11 8.120 8.120 7.795 0.325 19587 164 1 4 . 1 1 12 12 HIS N N 12 116.534 116.534 117.519 -0.985 19587 165 1 4 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.931 0.064 19587 166 1 4 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.450 0.231 19587 167 1 4 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.087 -1.504 19587 168 1 4 . 1 1 12 12 HIS H H 12 8.023 8.023 8.606 -0.583 19587 169 1 4 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.362 0.098 19587 170 1 4 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.154 0.003 19587 171 1 4 . 1 1 13 13 PRO CB C 13 32.025 32.025 32.000 0.025 19587 172 1 4 . 1 1 14 14 GLU N N 14 120.668 120.668 118.360 2.308 19587 173 1 4 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.164 0.222 19587 174 1 4 . 1 1 14 14 GLU CA C 14 56.480 56.480 56.997 -0.517 19587 175 1 4 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.657 -0.050 19587 176 1 4 . 1 1 14 14 GLU H H 14 9.090 9.090 8.330 0.760 19587 177 1 5 . 1 1 5 5 ASP N N 5 122.687 122.687 124.856 -2.169 19587 178 1 5 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.892 0.188 19587 179 1 5 . 1 1 5 5 ASP CA C 5 51.056 51.056 53.401 -2.345 19587 180 1 5 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.580 0.249 19587 181 1 5 . 1 1 5 5 ASP H H 5 7.814 7.814 8.416 -0.602 19587 182 1 5 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.292 0.123 19587 183 1 5 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.092 -0.591 19587 184 1 5 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.853 0.502 19587 185 1 5 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.479 -0.213 19587 186 1 5 . 1 1 7 7 ARG CA C 7 56.657 56.657 58.165 -1.508 19587 187 1 5 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.381 -0.649 19587 188 1 5 . 1 1 7 7 ARG H H 7 8.321 8.321 8.005 0.316 19587 189 1 5 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.348 0.145 19587 190 1 5 . 1 1 8 8 CYS CA C 8 57.016 57.016 62.033 -5.018 19587 191 1 5 . 1 1 8 8 CYS CB C 8 41.732 41.732 27.154 14.578 19587 192 1 5 . 1 1 8 8 CYS H H 8 7.948 7.948 8.130 -0.182 19587 193 1 5 . 1 1 9 9 ASN N N 9 120.284 120.284 119.184 1.100 19587 194 1 5 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.484 0.077 19587 195 1 5 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.056 -2.267 19587 196 1 5 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.842 -0.154 19587 197 1 5 . 1 1 9 9 ASN H H 9 8.460 8.460 8.952 -0.492 19587 198 1 5 . 1 1 10 10 TYR N N 10 119.061 119.061 117.601 1.460 19587 199 1 5 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.486 -0.091 19587 200 1 5 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.446 -1.731 19587 201 1 5 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.822 -0.414 19587 202 1 5 . 1 1 10 10 TYR H H 10 7.864 7.864 7.924 -0.060 19587 203 1 5 . 1 1 11 11 ASP N N 11 119.240 119.240 118.281 0.959 19587 204 1 5 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.188 0.248 19587 205 1 5 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.260 -0.754 19587 206 1 5 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.745 -1.245 19587 207 1 5 . 1 1 11 11 ASP H H 11 8.120 8.120 7.612 0.508 19587 208 1 5 . 1 1 12 12 HIS N N 12 116.534 116.534 118.616 -2.082 19587 209 1 5 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.913 0.082 19587 210 1 5 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.298 0.383 19587 211 1 5 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.735 -1.152 19587 212 1 5 . 1 1 12 12 HIS H H 12 8.023 8.023 8.874 -0.851 19587 213 1 5 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.346 0.114 19587 214 1 5 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.672 -0.515 19587 215 1 5 . 1 1 13 13 PRO CB C 13 32.025 32.025 32.008 0.017 19587 216 1 5 . 1 1 14 14 GLU N N 14 120.668 120.668 118.008 2.660 19587 217 1 5 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.124 0.262 19587 218 1 5 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.273 -0.793 19587 219 1 5 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.785 -0.178 19587 220 1 5 . 1 1 14 14 GLU H H 14 9.090 9.090 8.805 0.285 19587 221 1 6 . 1 1 5 5 ASP N N 5 122.687 122.687 126.894 -4.207 19587 222 1 6 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.869 0.211 19587 223 1 6 . 1 1 5 5 ASP CA C 5 51.056 51.056 53.751 -2.695 19587 224 1 6 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.507 0.322 19587 225 1 6 . 1 1 5 5 ASP H H 5 7.814 7.814 8.506 -0.692 19587 226 1 6 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.350 0.065 19587 227 1 6 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.222 -0.722 19587 228 1 6 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.757 0.598 19587 229 1 6 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.489 -0.224 19587 230 1 6 . 1 1 7 7 ARG CA C 7 56.657 56.657 55.962 0.695 19587 231 1 6 . 1 1 7 7 ARG CB C 7 29.732 29.732 29.953 -0.221 19587 232 1 6 . 1 1 7 7 ARG H H 7 8.321 8.321 8.446 -0.125 19587 233 1 6 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.695 -0.202 19587 234 1 6 . 1 1 8 8 CYS CA C 8 57.016 57.016 59.511 -2.495 19587 235 1 6 . 1 1 8 8 CYS CB C 8 41.732 41.732 28.324 13.408 19587 236 1 6 . 1 1 8 8 CYS H H 8 7.948 7.948 8.524 -0.576 19587 237 1 6 . 1 1 9 9 ASN N N 9 120.284 120.284 119.516 0.768 19587 238 1 6 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.428 0.133 19587 239 1 6 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.671 -2.882 19587 240 1 6 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.775 -0.087 19587 241 1 6 . 1 1 9 9 ASN H H 9 8.460 8.460 9.057 -0.597 19587 242 1 6 . 1 1 10 10 TYR N N 10 119.061 119.061 115.056 4.005 19587 243 1 6 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.538 -0.143 19587 244 1 6 . 1 1 10 10 TYR CA C 10 58.715 58.715 59.980 -1.265 19587 245 1 6 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.535 -0.127 19587 246 1 6 . 1 1 10 10 TYR H H 10 7.864 7.864 8.278 -0.414 19587 247 1 6 . 1 1 11 11 ASP N N 11 119.240 119.240 119.003 0.237 19587 248 1 6 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.645 -0.209 19587 249 1 6 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.746 -1.240 19587 250 1 6 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.680 -1.180 19587 251 1 6 . 1 1 11 11 ASP H H 11 8.120 8.120 7.654 0.466 19587 252 1 6 . 1 1 12 12 HIS N N 12 116.534 116.534 117.757 -1.223 19587 253 1 6 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.923 0.072 19587 254 1 6 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.502 0.179 19587 255 1 6 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.351 -0.768 19587 256 1 6 . 1 1 12 12 HIS H H 12 8.023 8.023 8.753 -0.730 19587 257 1 6 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.331 0.129 19587 258 1 6 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.874 -0.717 19587 259 1 6 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.958 0.067 19587 260 1 6 . 1 1 14 14 GLU N N 14 120.668 120.668 117.353 3.315 19587 261 1 6 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.179 0.207 19587 262 1 6 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.192 -0.712 19587 263 1 6 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.569 0.038 19587 264 1 6 . 1 1 14 14 GLU H H 14 9.090 9.090 8.918 0.172 19587 265 1 7 . 1 1 5 5 ASP N N 5 122.687 122.687 125.200 -2.513 19587 266 1 7 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.988 0.092 19587 267 1 7 . 1 1 5 5 ASP CA C 5 51.056 51.056 51.965 -0.909 19587 268 1 7 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.256 -0.427 19587 269 1 7 . 1 1 5 5 ASP H H 5 7.814 7.814 8.126 -0.312 19587 270 1 7 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.407 0.008 19587 271 1 7 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.819 -0.318 19587 272 1 7 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.033 0.322 19587 273 1 7 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.531 -0.265 19587 274 1 7 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.584 -0.927 19587 275 1 7 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.219 -0.487 19587 276 1 7 . 1 1 7 7 ARG H H 7 8.321 8.321 8.405 -0.084 19587 277 1 7 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.376 0.117 19587 278 1 7 . 1 1 8 8 CYS CA C 8 57.016 57.016 62.234 -5.218 19587 279 1 7 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.062 15.670 19587 280 1 7 . 1 1 8 8 CYS H H 8 7.948 7.948 7.769 0.179 19587 281 1 7 . 1 1 9 9 ASN N N 9 120.284 120.284 117.360 2.924 19587 282 1 7 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.530 0.031 19587 283 1 7 . 1 1 9 9 ASN CA C 9 53.789 53.789 55.704 -1.915 19587 284 1 7 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.397 0.291 19587 285 1 7 . 1 1 9 9 ASN H H 9 8.460 8.460 8.605 -0.145 19587 286 1 7 . 1 1 10 10 TYR N N 10 119.061 119.061 117.754 1.307 19587 287 1 7 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.466 -0.071 19587 288 1 7 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.863 -2.148 19587 289 1 7 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.876 -0.468 19587 290 1 7 . 1 1 10 10 TYR H H 10 7.864 7.864 8.490 -0.626 19587 291 1 7 . 1 1 11 11 ASP N N 11 119.240 119.240 118.752 0.488 19587 292 1 7 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.661 -0.225 19587 293 1 7 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.334 -1.828 19587 294 1 7 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.743 -2.243 19587 295 1 7 . 1 1 11 11 ASP H H 11 8.120 8.120 7.751 0.369 19587 296 1 7 . 1 1 12 12 HIS N N 12 116.534 116.534 118.094 -1.560 19587 297 1 7 . 1 1 12 12 HIS HA H 12 4.995 4.995 5.030 -0.035 19587 298 1 7 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.983 -0.302 19587 299 1 7 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.010 -1.427 19587 300 1 7 . 1 1 12 12 HIS H H 12 8.023 8.023 8.801 -0.778 19587 301 1 7 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.310 0.150 19587 302 1 7 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.186 -1.028 19587 303 1 7 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.685 0.340 19587 304 1 7 . 1 1 14 14 GLU N N 14 120.668 120.668 116.853 3.815 19587 305 1 7 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.131 0.255 19587 306 1 7 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.693 -1.213 19587 307 1 7 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.528 0.079 19587 308 1 7 . 1 1 14 14 GLU H H 14 9.090 9.090 8.827 0.263 19587 309 1 8 . 1 1 5 5 ASP N N 5 122.687 122.687 127.138 -4.451 19587 310 1 8 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.925 0.155 19587 311 1 8 . 1 1 5 5 ASP CA C 5 51.056 51.056 53.646 -2.590 19587 312 1 8 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.367 0.462 19587 313 1 8 . 1 1 5 5 ASP H H 5 7.814 7.814 8.192 -0.378 19587 314 1 8 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.252 0.163 19587 315 1 8 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.338 -0.837 19587 316 1 8 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.950 0.405 19587 317 1 8 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.372 -0.106 19587 318 1 8 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.984 -1.327 19587 319 1 8 . 1 1 7 7 ARG CB C 7 29.732 29.732 29.581 0.151 19587 320 1 8 . 1 1 7 7 ARG H H 7 8.321 8.321 8.498 -0.177 19587 321 1 8 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.425 0.068 19587 322 1 8 . 1 1 8 8 CYS CA C 8 57.016 57.016 61.523 -4.506 19587 323 1 8 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.572 15.160 19587 324 1 8 . 1 1 8 8 CYS H H 8 7.948 7.948 8.635 -0.687 19587 325 1 8 . 1 1 9 9 ASN N N 9 120.284 120.284 118.972 1.312 19587 326 1 8 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.360 0.201 19587 327 1 8 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.744 -2.955 19587 328 1 8 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.722 -0.034 19587 329 1 8 . 1 1 9 9 ASN H H 9 8.460 8.460 8.624 -0.164 19587 330 1 8 . 1 1 10 10 TYR N N 10 119.061 119.061 115.374 3.687 19587 331 1 8 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.494 -0.099 19587 332 1 8 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.474 -1.759 19587 333 1 8 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.670 -0.263 19587 334 1 8 . 1 1 10 10 TYR H H 10 7.864 7.864 7.999 -0.135 19587 335 1 8 . 1 1 11 11 ASP N N 11 119.240 119.240 119.356 -0.116 19587 336 1 8 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.597 -0.161 19587 337 1 8 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.464 -1.958 19587 338 1 8 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.915 -1.415 19587 339 1 8 . 1 1 11 11 ASP H H 11 8.120 8.120 7.880 0.240 19587 340 1 8 . 1 1 12 12 HIS N N 12 116.534 116.534 116.527 0.007 19587 341 1 8 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.922 0.073 19587 342 1 8 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.861 -0.180 19587 343 1 8 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.641 -1.058 19587 344 1 8 . 1 1 12 12 HIS H H 12 8.023 8.023 8.637 -0.614 19587 345 1 8 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.347 0.113 19587 346 1 8 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.290 -1.133 19587 347 1 8 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.770 0.255 19587 348 1 8 . 1 1 14 14 GLU N N 14 120.668 120.668 116.718 3.950 19587 349 1 8 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.158 0.228 19587 350 1 8 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.407 -0.927 19587 351 1 8 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.614 -0.007 19587 352 1 8 . 1 1 14 14 GLU H H 14 9.090 9.090 8.874 0.216 19587 353 1 9 . 1 1 5 5 ASP N N 5 122.687 122.687 124.612 -1.925 19587 354 1 9 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.084 -0.004 19587 355 1 9 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.252 -1.196 19587 356 1 9 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.719 -0.890 19587 357 1 9 . 1 1 5 5 ASP H H 5 7.814 7.814 8.062 -0.248 19587 358 1 9 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.233 0.182 19587 359 1 9 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.094 -0.593 19587 360 1 9 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.027 0.328 19587 361 1 9 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.248 0.018 19587 362 1 9 . 1 1 7 7 ARG CA C 7 56.657 56.657 58.946 -2.288 19587 363 1 9 . 1 1 7 7 ARG CB C 7 29.732 29.732 29.695 0.037 19587 364 1 9 . 1 1 7 7 ARG H H 7 8.321 8.321 7.923 0.398 19587 365 1 9 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.513 -0.020 19587 366 1 9 . 1 1 8 8 CYS CA C 8 57.016 57.016 61.212 -4.197 19587 367 1 9 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.930 14.802 19587 368 1 9 . 1 1 8 8 CYS H H 8 7.948 7.948 8.916 -0.968 19587 369 1 9 . 1 1 9 9 ASN N N 9 120.284 120.284 119.406 0.878 19587 370 1 9 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.496 0.065 19587 371 1 9 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.168 -2.379 19587 372 1 9 . 1 1 9 9 ASN CB C 9 38.688 38.688 37.996 0.692 19587 373 1 9 . 1 1 9 9 ASN H H 9 8.460 8.460 8.771 -0.311 19587 374 1 9 . 1 1 10 10 TYR N N 10 119.061 119.061 119.150 -0.089 19587 375 1 9 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.399 -0.004 19587 376 1 9 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.719 -2.004 19587 377 1 9 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.872 -0.464 19587 378 1 9 . 1 1 10 10 TYR H H 10 7.864 7.864 7.872 -0.008 19587 379 1 9 . 1 1 11 11 ASP N N 11 119.240 119.240 118.278 0.962 19587 380 1 9 . 1 1 11 11 ASP HA H 11 4.436 4.436 3.988 0.448 19587 381 1 9 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.368 -0.862 19587 382 1 9 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.632 -1.132 19587 383 1 9 . 1 1 11 11 ASP H H 11 8.120 8.120 7.645 0.475 19587 384 1 9 . 1 1 12 12 HIS N N 12 116.534 116.534 118.669 -2.135 19587 385 1 9 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.939 0.056 19587 386 1 9 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.873 -0.193 19587 387 1 9 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.637 -2.054 19587 388 1 9 . 1 1 12 12 HIS H H 12 8.023 8.023 8.706 -0.683 19587 389 1 9 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.471 -0.011 19587 390 1 9 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.503 -0.346 19587 391 1 9 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.913 0.112 19587 392 1 9 . 1 1 14 14 GLU N N 14 120.668 120.668 117.589 3.079 19587 393 1 9 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.161 0.225 19587 394 1 9 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.438 -0.958 19587 395 1 9 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.601 0.006 19587 396 1 9 . 1 1 14 14 GLU H H 14 9.090 9.090 8.747 0.343 19587 397 1 10 . 1 1 5 5 ASP N N 5 122.687 122.687 126.223 -3.536 19587 398 1 10 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.165 -0.085 19587 399 1 10 . 1 1 5 5 ASP CA C 5 51.056 51.056 51.733 -0.677 19587 400 1 10 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.357 -0.528 19587 401 1 10 . 1 1 5 5 ASP H H 5 7.814 7.814 7.935 -0.121 19587 402 1 10 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.536 -0.121 19587 403 1 10 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.739 -0.238 19587 404 1 10 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.162 0.193 19587 405 1 10 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.265 0.001 19587 406 1 10 . 1 1 7 7 ARG CA C 7 56.657 56.657 59.578 -2.921 19587 407 1 10 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.076 -0.344 19587 408 1 10 . 1 1 7 7 ARG H H 7 8.321 8.321 9.049 -0.728 19587 409 1 10 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.355 0.138 19587 410 1 10 . 1 1 8 8 CYS CA C 8 57.016 57.016 61.871 -4.855 19587 411 1 10 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.658 15.074 19587 412 1 10 . 1 1 8 8 CYS H H 8 7.948 7.948 8.370 -0.422 19587 413 1 10 . 1 1 9 9 ASN N N 9 120.284 120.284 119.266 1.018 19587 414 1 10 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.484 0.077 19587 415 1 10 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.172 -2.383 19587 416 1 10 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.346 0.342 19587 417 1 10 . 1 1 9 9 ASN H H 9 8.460 8.460 8.715 -0.255 19587 418 1 10 . 1 1 10 10 TYR N N 10 119.061 119.061 119.847 -0.786 19587 419 1 10 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.478 -0.083 19587 420 1 10 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.770 -2.055 19587 421 1 10 . 1 1 10 10 TYR CB C 10 38.408 38.408 39.038 -0.630 19587 422 1 10 . 1 1 10 10 TYR H H 10 7.864 7.864 7.864 -0.000 19587 423 1 10 . 1 1 11 11 ASP N N 11 119.240 119.240 118.454 0.786 19587 424 1 10 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.264 0.172 19587 425 1 10 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.635 -1.129 19587 426 1 10 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.143 -1.643 19587 427 1 10 . 1 1 11 11 ASP H H 11 8.120 8.120 8.094 0.026 19587 428 1 10 . 1 1 12 12 HIS N N 12 116.534 116.534 118.167 -1.633 19587 429 1 10 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.958 0.037 19587 430 1 10 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.754 -0.073 19587 431 1 10 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.420 -0.837 19587 432 1 10 . 1 1 12 12 HIS H H 12 8.023 8.023 8.522 -0.499 19587 433 1 10 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.351 0.109 19587 434 1 10 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.435 -1.278 19587 435 1 10 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.726 0.299 19587 436 1 10 . 1 1 14 14 GLU N N 14 120.668 120.668 117.194 3.474 19587 437 1 10 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.056 0.330 19587 438 1 10 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.962 -1.482 19587 439 1 10 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.119 0.488 19587 440 1 10 . 1 1 14 14 GLU H H 14 9.090 9.090 8.888 0.202 19587 441 1 11 . 1 1 5 5 ASP N N 5 122.687 122.687 126.058 -3.371 19587 442 1 11 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.005 0.075 19587 443 1 11 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.090 -1.034 19587 444 1 11 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.806 0.023 19587 445 1 11 . 1 1 5 5 ASP H H 5 7.814 7.814 8.451 -0.637 19587 446 1 11 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.523 -0.108 19587 447 1 11 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.818 -0.317 19587 448 1 11 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.068 0.287 19587 449 1 11 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.320 -0.054 19587 450 1 11 . 1 1 7 7 ARG CA C 7 56.657 56.657 58.861 -2.204 19587 451 1 11 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.578 -0.846 19587 452 1 11 . 1 1 7 7 ARG H H 7 8.321 8.321 8.930 -0.609 19587 453 1 11 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.505 -0.012 19587 454 1 11 . 1 1 8 8 CYS CA C 8 57.016 57.016 60.888 -3.872 19587 455 1 11 . 1 1 8 8 CYS CB C 8 41.732 41.732 27.203 14.529 19587 456 1 11 . 1 1 8 8 CYS H H 8 7.948 7.948 8.517 -0.569 19587 457 1 11 . 1 1 9 9 ASN N N 9 120.284 120.284 119.452 0.832 19587 458 1 11 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.473 0.088 19587 459 1 11 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.490 -2.701 19587 460 1 11 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.707 -0.019 19587 461 1 11 . 1 1 9 9 ASN H H 9 8.460 8.460 9.092 -0.632 19587 462 1 11 . 1 1 10 10 TYR N N 10 119.061 119.061 118.274 0.787 19587 463 1 11 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.532 -0.137 19587 464 1 11 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.247 -1.532 19587 465 1 11 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.834 -0.426 19587 466 1 11 . 1 1 10 10 TYR H H 10 7.864 7.864 7.704 0.160 19587 467 1 11 . 1 1 11 11 ASP N N 11 119.240 119.240 119.097 0.143 19587 468 1 11 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.297 0.139 19587 469 1 11 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.697 -1.191 19587 470 1 11 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.831 -1.331 19587 471 1 11 . 1 1 11 11 ASP H H 11 8.120 8.120 7.899 0.221 19587 472 1 11 . 1 1 12 12 HIS N N 12 116.534 116.534 118.129 -1.595 19587 473 1 11 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.967 0.028 19587 474 1 11 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.595 0.086 19587 475 1 11 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.684 -1.101 19587 476 1 11 . 1 1 12 12 HIS H H 12 8.023 8.023 8.299 -0.276 19587 477 1 11 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.239 0.221 19587 478 1 11 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.422 -1.265 19587 479 1 11 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.945 0.080 19587 480 1 11 . 1 1 14 14 GLU N N 14 120.668 120.668 116.573 4.095 19587 481 1 11 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.227 0.159 19587 482 1 11 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.308 -0.828 19587 483 1 11 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.812 -0.205 19587 484 1 11 . 1 1 14 14 GLU H H 14 9.090 9.090 8.788 0.302 19587 485 1 12 . 1 1 5 5 ASP N N 5 122.687 122.687 125.680 -2.993 19587 486 1 12 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.048 0.032 19587 487 1 12 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.167 -1.111 19587 488 1 12 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.905 -0.076 19587 489 1 12 . 1 1 5 5 ASP H H 5 7.814 7.814 8.473 -0.659 19587 490 1 12 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.499 -0.084 19587 491 1 12 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.060 -0.559 19587 492 1 12 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.790 0.565 19587 493 1 12 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.421 -0.155 19587 494 1 12 . 1 1 7 7 ARG CA C 7 56.657 56.657 56.929 -0.272 19587 495 1 12 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.347 -0.615 19587 496 1 12 . 1 1 7 7 ARG H H 7 8.321 8.321 8.152 0.169 19587 497 1 12 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.645 -0.152 19587 498 1 12 . 1 1 8 8 CYS CA C 8 57.016 57.016 60.221 -3.205 19587 499 1 12 . 1 1 8 8 CYS CB C 8 41.732 41.732 29.091 12.641 19587 500 1 12 . 1 1 8 8 CYS H H 8 7.948 7.948 8.457 -0.509 19587 501 1 12 . 1 1 9 9 ASN N N 9 120.284 120.284 119.672 0.612 19587 502 1 12 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.417 0.144 19587 503 1 12 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.452 -2.663 19587 504 1 12 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.757 -0.069 19587 505 1 12 . 1 1 9 9 ASN H H 9 8.460 8.460 9.006 -0.546 19587 506 1 12 . 1 1 10 10 TYR N N 10 119.061 119.061 116.022 3.039 19587 507 1 12 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.437 -0.042 19587 508 1 12 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.248 -1.533 19587 509 1 12 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.479 -0.071 19587 510 1 12 . 1 1 10 10 TYR H H 10 7.864 7.864 8.200 -0.336 19587 511 1 12 . 1 1 11 11 ASP N N 11 119.240 119.240 117.751 1.489 19587 512 1 12 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.571 -0.135 19587 513 1 12 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.154 -1.647 19587 514 1 12 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.034 -0.534 19587 515 1 12 . 1 1 11 11 ASP H H 11 8.120 8.120 8.473 -0.353 19587 516 1 12 . 1 1 12 12 HIS N N 12 116.534 116.534 117.577 -1.043 19587 517 1 12 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.958 0.037 19587 518 1 12 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.748 -0.067 19587 519 1 12 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.849 -1.266 19587 520 1 12 . 1 1 12 12 HIS H H 12 8.023 8.023 7.824 0.199 19587 521 1 12 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.216 0.244 19587 522 1 12 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.271 -1.114 19587 523 1 12 . 1 1 13 13 PRO CB C 13 32.025 32.025 32.039 -0.014 19587 524 1 12 . 1 1 14 14 GLU N N 14 120.668 120.668 116.899 3.769 19587 525 1 12 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.180 0.206 19587 526 1 12 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.614 -1.134 19587 527 1 12 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.820 -0.213 19587 528 1 12 . 1 1 14 14 GLU H H 14 9.090 9.090 8.826 0.264 19587 529 1 13 . 1 1 5 5 ASP N N 5 122.687 122.687 125.950 -3.263 19587 530 1 13 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.967 0.113 19587 531 1 13 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.273 -1.217 19587 532 1 13 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.846 -0.017 19587 533 1 13 . 1 1 5 5 ASP H H 5 7.814 7.814 8.212 -0.398 19587 534 1 13 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.385 0.030 19587 535 1 13 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.029 -0.528 19587 536 1 13 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.009 0.346 19587 537 1 13 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.603 -0.337 19587 538 1 13 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.373 -0.716 19587 539 1 13 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.557 -0.825 19587 540 1 13 . 1 1 7 7 ARG H H 7 8.321 8.321 7.880 0.441 19587 541 1 13 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.681 -0.188 19587 542 1 13 . 1 1 8 8 CYS CA C 8 57.016 57.016 61.345 -4.329 19587 543 1 13 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.289 15.443 19587 544 1 13 . 1 1 8 8 CYS H H 8 7.948 7.948 7.835 0.113 19587 545 1 13 . 1 1 9 9 ASN N N 9 120.284 120.284 117.745 2.539 19587 546 1 13 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.426 0.135 19587 547 1 13 . 1 1 9 9 ASN CA C 9 53.789 53.789 55.914 -2.125 19587 548 1 13 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.341 0.347 19587 549 1 13 . 1 1 9 9 ASN H H 9 8.460 8.460 8.179 0.281 19587 550 1 13 . 1 1 10 10 TYR N N 10 119.061 119.061 116.886 2.175 19587 551 1 13 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.526 -0.131 19587 552 1 13 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.249 -1.534 19587 553 1 13 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.835 -0.427 19587 554 1 13 . 1 1 10 10 TYR H H 10 7.864 7.864 7.640 0.224 19587 555 1 13 . 1 1 11 11 ASP N N 11 119.240 119.240 119.513 -0.273 19587 556 1 13 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.449 -0.013 19587 557 1 13 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.712 -2.206 19587 558 1 13 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.705 -1.205 19587 559 1 13 . 1 1 11 11 ASP H H 11 8.120 8.120 7.747 0.373 19587 560 1 13 . 1 1 12 12 HIS N N 12 116.534 116.534 117.214 -0.680 19587 561 1 13 . 1 1 12 12 HIS HA H 12 4.995 4.995 5.060 -0.065 19587 562 1 13 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.166 0.515 19587 563 1 13 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.460 -1.877 19587 564 1 13 . 1 1 12 12 HIS H H 12 8.023 8.023 8.153 -0.130 19587 565 1 13 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.296 0.164 19587 566 1 13 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.894 -0.737 19587 567 1 13 . 1 1 13 13 PRO CB C 13 32.025 32.025 32.266 -0.241 19587 568 1 13 . 1 1 14 14 GLU N N 14 120.668 120.668 116.868 3.800 19587 569 1 13 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.189 0.197 19587 570 1 13 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.188 -0.708 19587 571 1 13 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.622 -0.015 19587 572 1 13 . 1 1 14 14 GLU H H 14 9.090 9.090 8.850 0.240 19587 573 1 14 . 1 1 5 5 ASP N N 5 122.687 122.687 125.641 -2.954 19587 574 1 14 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.032 0.048 19587 575 1 14 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.122 -1.066 19587 576 1 14 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.036 -0.207 19587 577 1 14 . 1 1 5 5 ASP H H 5 7.814 7.814 8.005 -0.191 19587 578 1 14 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.306 0.109 19587 579 1 14 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.763 -0.262 19587 580 1 14 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.977 0.378 19587 581 1 14 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.546 -0.280 19587 582 1 14 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.740 -1.083 19587 583 1 14 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.991 -1.259 19587 584 1 14 . 1 1 7 7 ARG H H 7 8.321 8.321 9.207 -0.886 19587 585 1 14 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.296 0.197 19587 586 1 14 . 1 1 8 8 CYS CA C 8 57.016 57.016 62.432 -5.416 19587 587 1 14 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.125 15.607 19587 588 1 14 . 1 1 8 8 CYS H H 8 7.948 7.948 8.605 -0.657 19587 589 1 14 . 1 1 9 9 ASN N N 9 120.284 120.284 118.070 2.214 19587 590 1 14 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.374 0.187 19587 591 1 14 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.497 -2.708 19587 592 1 14 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.610 0.078 19587 593 1 14 . 1 1 9 9 ASN H H 9 8.460 8.460 8.266 0.194 19587 594 1 14 . 1 1 10 10 TYR N N 10 119.061 119.061 115.952 3.109 19587 595 1 14 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.533 -0.138 19587 596 1 14 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.322 -1.607 19587 597 1 14 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.910 -0.502 19587 598 1 14 . 1 1 10 10 TYR H H 10 7.864 7.864 7.823 0.041 19587 599 1 14 . 1 1 11 11 ASP N N 11 119.240 119.240 119.672 -0.432 19587 600 1 14 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.606 -0.170 19587 601 1 14 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.318 -1.812 19587 602 1 14 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.467 -1.967 19587 603 1 14 . 1 1 11 11 ASP H H 11 8.120 8.120 8.035 0.085 19587 604 1 14 . 1 1 12 12 HIS N N 12 116.534 116.534 117.951 -1.417 19587 605 1 14 . 1 1 12 12 HIS HA H 12 4.995 4.995 5.016 -0.021 19587 606 1 14 . 1 1 12 12 HIS CA C 12 53.681 53.681 54.138 -0.457 19587 607 1 14 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.194 -1.611 19587 608 1 14 . 1 1 12 12 HIS H H 12 8.023 8.023 8.786 -0.763 19587 609 1 14 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.267 0.193 19587 610 1 14 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.573 -1.416 19587 611 1 14 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.838 0.187 19587 612 1 14 . 1 1 14 14 GLU N N 14 120.668 120.668 117.101 3.567 19587 613 1 14 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.131 0.255 19587 614 1 14 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.850 -1.370 19587 615 1 14 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.707 -0.100 19587 616 1 14 . 1 1 14 14 GLU H H 14 9.090 9.090 8.705 0.385 19587 617 1 15 . 1 1 5 5 ASP N N 5 122.687 122.687 125.743 -3.056 19587 618 1 15 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.081 -0.001 19587 619 1 15 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.078 -1.022 19587 620 1 15 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.436 -0.607 19587 621 1 15 . 1 1 5 5 ASP H H 5 7.814 7.814 8.364 -0.550 19587 622 1 15 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.266 0.149 19587 623 1 15 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.965 -0.464 19587 624 1 15 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.981 0.374 19587 625 1 15 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.218 0.048 19587 626 1 15 . 1 1 7 7 ARG CA C 7 56.657 56.657 59.557 -2.900 19587 627 1 15 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.123 -0.391 19587 628 1 15 . 1 1 7 7 ARG H H 7 8.321 8.321 8.010 0.311 19587 629 1 15 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.359 0.134 19587 630 1 15 . 1 1 8 8 CYS CA C 8 57.016 57.016 62.019 -5.003 19587 631 1 15 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.433 15.299 19587 632 1 15 . 1 1 8 8 CYS H H 8 7.948 7.948 8.416 -0.468 19587 633 1 15 . 1 1 9 9 ASN N N 9 120.284 120.284 118.882 1.402 19587 634 1 15 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.509 0.052 19587 635 1 15 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.459 -2.670 19587 636 1 15 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.661 0.027 19587 637 1 15 . 1 1 9 9 ASN H H 9 8.460 8.460 8.654 -0.194 19587 638 1 15 . 1 1 10 10 TYR N N 10 119.061 119.061 118.253 0.808 19587 639 1 15 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.549 -0.154 19587 640 1 15 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.398 -1.683 19587 641 1 15 . 1 1 10 10 TYR CB C 10 38.408 38.408 39.275 -0.867 19587 642 1 15 . 1 1 10 10 TYR H H 10 7.864 7.864 7.638 0.226 19587 643 1 15 . 1 1 11 11 ASP N N 11 119.240 119.240 118.977 0.263 19587 644 1 15 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.168 0.268 19587 645 1 15 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.183 -1.677 19587 646 1 15 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.347 -1.847 19587 647 1 15 . 1 1 11 11 ASP H H 11 8.120 8.120 7.895 0.225 19587 648 1 15 . 1 1 12 12 HIS N N 12 116.534 116.534 117.835 -1.301 19587 649 1 15 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.945 0.050 19587 650 1 15 . 1 1 12 12 HIS CA C 12 53.681 53.681 54.066 -0.386 19587 651 1 15 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.210 -1.627 19587 652 1 15 . 1 1 12 12 HIS H H 12 8.023 8.023 8.727 -0.704 19587 653 1 15 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.335 0.125 19587 654 1 15 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.457 -1.300 19587 655 1 15 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.785 0.240 19587 656 1 15 . 1 1 14 14 GLU N N 14 120.668 120.668 117.052 3.616 19587 657 1 15 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.081 0.305 19587 658 1 15 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.949 -1.469 19587 659 1 15 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.544 0.063 19587 660 1 15 . 1 1 14 14 GLU H H 14 9.090 9.090 8.860 0.230 19587 661 1 16 . 1 1 5 5 ASP N N 5 122.687 122.687 125.881 -3.194 19587 662 1 16 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.082 -0.003 19587 663 1 16 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.074 -1.018 19587 664 1 16 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.458 0.371 19587 665 1 16 . 1 1 5 5 ASP H H 5 7.814 7.814 7.910 -0.096 19587 666 1 16 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.347 0.068 19587 667 1 16 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.910 -0.409 19587 668 1 16 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.809 0.546 19587 669 1 16 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.282 -0.016 19587 670 1 16 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.862 -1.206 19587 671 1 16 . 1 1 7 7 ARG CB C 7 29.732 29.732 29.535 0.197 19587 672 1 16 . 1 1 7 7 ARG H H 7 8.321 8.321 8.380 -0.059 19587 673 1 16 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.519 -0.026 19587 674 1 16 . 1 1 8 8 CYS CA C 8 57.016 57.016 60.194 -3.178 19587 675 1 16 . 1 1 8 8 CYS CB C 8 41.732 41.732 27.992 13.740 19587 676 1 16 . 1 1 8 8 CYS H H 8 7.948 7.948 8.571 -0.623 19587 677 1 16 . 1 1 9 9 ASN N N 9 120.284 120.284 119.082 1.202 19587 678 1 16 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.456 0.105 19587 679 1 16 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.739 -2.950 19587 680 1 16 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.858 -0.170 19587 681 1 16 . 1 1 9 9 ASN H H 9 8.460 8.460 8.888 -0.428 19587 682 1 16 . 1 1 10 10 TYR N N 10 119.061 119.061 116.933 2.128 19587 683 1 16 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.545 -0.150 19587 684 1 16 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.135 -1.420 19587 685 1 16 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.526 -0.118 19587 686 1 16 . 1 1 10 10 TYR H H 10 7.864 7.864 7.874 -0.010 19587 687 1 16 . 1 1 11 11 ASP N N 11 119.240 119.240 119.259 -0.019 19587 688 1 16 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.557 -0.121 19587 689 1 16 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.574 -2.068 19587 690 1 16 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.672 -1.172 19587 691 1 16 . 1 1 11 11 ASP H H 11 8.120 8.120 8.030 0.090 19587 692 1 16 . 1 1 12 12 HIS N N 12 116.534 116.534 117.558 -1.024 19587 693 1 16 . 1 1 12 12 HIS HA H 12 4.995 4.995 5.010 -0.015 19587 694 1 16 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.862 -0.181 19587 695 1 16 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.179 -1.596 19587 696 1 16 . 1 1 12 12 HIS H H 12 8.023 8.023 8.472 -0.449 19587 697 1 16 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.351 0.109 19587 698 1 16 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.175 -1.018 19587 699 1 16 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.890 0.135 19587 700 1 16 . 1 1 14 14 GLU N N 14 120.668 120.668 116.788 3.880 19587 701 1 16 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.169 0.217 19587 702 1 16 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.401 -0.922 19587 703 1 16 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.928 -0.321 19587 704 1 16 . 1 1 14 14 GLU H H 14 9.090 9.090 8.820 0.270 19587 705 1 17 . 1 1 5 5 ASP N N 5 122.687 122.687 125.226 -2.539 19587 706 1 17 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.079 0.001 19587 707 1 17 . 1 1 5 5 ASP CA C 5 51.056 51.056 51.839 -0.783 19587 708 1 17 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.868 -1.040 19587 709 1 17 . 1 1 5 5 ASP H H 5 7.814 7.814 8.138 -0.324 19587 710 1 17 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.351 0.064 19587 711 1 17 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.764 -0.263 19587 712 1 17 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.013 0.342 19587 713 1 17 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.405 -0.139 19587 714 1 17 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.289 -0.632 19587 715 1 17 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.176 -0.444 19587 716 1 17 . 1 1 7 7 ARG H H 7 8.321 8.321 8.685 -0.364 19587 717 1 17 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.301 0.192 19587 718 1 17 . 1 1 8 8 CYS CA C 8 57.016 57.016 63.123 -6.107 19587 719 1 17 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.117 15.615 19587 720 1 17 . 1 1 8 8 CYS H H 8 7.948 7.948 8.148 -0.200 19587 721 1 17 . 1 1 9 9 ASN N N 9 120.284 120.284 117.672 2.612 19587 722 1 17 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.469 0.092 19587 723 1 17 . 1 1 9 9 ASN CA C 9 53.789 53.789 55.872 -2.083 19587 724 1 17 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.498 0.190 19587 725 1 17 . 1 1 9 9 ASN H H 9 8.460 8.460 8.188 0.272 19587 726 1 17 . 1 1 10 10 TYR N N 10 119.061 119.061 116.597 2.464 19587 727 1 17 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.527 -0.132 19587 728 1 17 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.810 -2.095 19587 729 1 17 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.675 -0.267 19587 730 1 17 . 1 1 10 10 TYR H H 10 7.864 7.864 8.390 -0.526 19587 731 1 17 . 1 1 11 11 ASP N N 11 119.240 119.240 118.600 0.640 19587 732 1 17 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.656 -0.220 19587 733 1 17 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.852 -1.346 19587 734 1 17 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.346 -1.847 19587 735 1 17 . 1 1 11 11 ASP H H 11 8.120 8.120 7.820 0.300 19587 736 1 17 . 1 1 12 12 HIS N N 12 116.534 116.534 117.538 -1.004 19587 737 1 17 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.980 0.015 19587 738 1 17 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.639 0.042 19587 739 1 17 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.280 -0.697 19587 740 1 17 . 1 1 12 12 HIS H H 12 8.023 8.023 8.702 -0.679 19587 741 1 17 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.347 0.113 19587 742 1 17 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.280 -1.123 19587 743 1 17 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.926 0.099 19587 744 1 17 . 1 1 14 14 GLU N N 14 120.668 120.668 116.782 3.886 19587 745 1 17 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.148 0.238 19587 746 1 17 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.766 -1.286 19587 747 1 17 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.460 0.147 19587 748 1 17 . 1 1 14 14 GLU H H 14 9.090 9.090 8.915 0.175 19587 749 1 18 . 1 1 5 5 ASP N N 5 122.687 122.687 126.306 -3.619 19587 750 1 18 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.864 0.216 19587 751 1 18 . 1 1 5 5 ASP CA C 5 51.056 51.056 53.056 -2.000 19587 752 1 18 . 1 1 5 5 ASP CB C 5 42.829 42.829 42.514 0.315 19587 753 1 18 . 1 1 5 5 ASP H H 5 7.814 7.814 8.334 -0.520 19587 754 1 18 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.313 0.102 19587 755 1 18 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.004 -0.503 19587 756 1 18 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.811 0.544 19587 757 1 18 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.429 -0.163 19587 758 1 18 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.945 -1.288 19587 759 1 18 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.753 -1.021 19587 760 1 18 . 1 1 7 7 ARG H H 7 8.321 8.321 7.839 0.482 19587 761 1 18 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.402 0.091 19587 762 1 18 . 1 1 8 8 CYS CA C 8 57.016 57.016 62.260 -5.244 19587 763 1 18 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.555 15.177 19587 764 1 18 . 1 1 8 8 CYS H H 8 7.948 7.948 8.445 -0.497 19587 765 1 18 . 1 1 9 9 ASN N N 9 120.284 120.284 118.252 2.032 19587 766 1 18 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.457 0.104 19587 767 1 18 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.785 -2.996 19587 768 1 18 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.778 -0.090 19587 769 1 18 . 1 1 9 9 ASN H H 9 8.460 8.460 8.378 0.082 19587 770 1 18 . 1 1 10 10 TYR N N 10 119.061 119.061 115.817 3.244 19587 771 1 18 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.545 -0.150 19587 772 1 18 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.130 -1.415 19587 773 1 18 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.785 -0.377 19587 774 1 18 . 1 1 10 10 TYR H H 10 7.864 7.864 7.630 0.234 19587 775 1 18 . 1 1 11 11 ASP N N 11 119.240 119.240 119.285 -0.045 19587 776 1 18 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.628 -0.192 19587 777 1 18 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.028 -1.522 19587 778 1 18 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.415 -1.915 19587 779 1 18 . 1 1 11 11 ASP H H 11 8.120 8.120 7.748 0.372 19587 780 1 18 . 1 1 12 12 HIS N N 12 116.534 116.534 117.931 -1.397 19587 781 1 18 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.961 0.034 19587 782 1 18 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.676 0.005 19587 783 1 18 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.955 -1.372 19587 784 1 18 . 1 1 12 12 HIS H H 12 8.023 8.023 8.751 -0.728 19587 785 1 18 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.383 0.076 19587 786 1 18 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.422 -0.265 19587 787 1 18 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.969 0.056 19587 788 1 18 . 1 1 14 14 GLU N N 14 120.668 120.668 118.993 1.675 19587 789 1 18 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.135 0.251 19587 790 1 18 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.387 -0.907 19587 791 1 18 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.380 0.227 19587 792 1 18 . 1 1 14 14 GLU H H 14 9.090 9.090 8.714 0.376 19587 793 1 19 . 1 1 5 5 ASP N N 5 122.687 122.687 125.834 -3.147 19587 794 1 19 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.071 0.010 19587 795 1 19 . 1 1 5 5 ASP CA C 5 51.056 51.056 51.919 -0.863 19587 796 1 19 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.102 -0.273 19587 797 1 19 . 1 1 5 5 ASP H H 5 7.814 7.814 7.902 -0.088 19587 798 1 19 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.469 -0.054 19587 799 1 19 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.588 -0.087 19587 800 1 19 . 1 1 6 6 PRO CB C 6 32.355 32.355 32.120 0.235 19587 801 1 19 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.471 -0.205 19587 802 1 19 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.699 -1.042 19587 803 1 19 . 1 1 7 7 ARG CB C 7 29.732 29.732 29.922 -0.190 19587 804 1 19 . 1 1 7 7 ARG H H 7 8.321 8.321 8.166 0.155 19587 805 1 19 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.305 0.188 19587 806 1 19 . 1 1 8 8 CYS CA C 8 57.016 57.016 62.257 -5.241 19587 807 1 19 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.772 14.960 19587 808 1 19 . 1 1 8 8 CYS H H 8 7.948 7.948 8.860 -0.912 19587 809 1 19 . 1 1 9 9 ASN N N 9 120.284 120.284 118.871 1.413 19587 810 1 19 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.429 0.132 19587 811 1 19 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.348 -2.559 19587 812 1 19 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.165 0.523 19587 813 1 19 . 1 1 9 9 ASN H H 9 8.460 8.460 8.183 0.277 19587 814 1 19 . 1 1 10 10 TYR N N 10 119.061 119.061 118.733 0.328 19587 815 1 19 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.543 -0.148 19587 816 1 19 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.393 -1.678 19587 817 1 19 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.621 -0.213 19587 818 1 19 . 1 1 10 10 TYR H H 10 7.864 7.864 7.871 -0.007 19587 819 1 19 . 1 1 11 11 ASP N N 11 119.240 119.240 118.716 0.524 19587 820 1 19 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.225 0.211 19587 821 1 19 . 1 1 11 11 ASP CA C 11 54.506 54.506 55.821 -1.315 19587 822 1 19 . 1 1 11 11 ASP CB C 11 40.500 40.500 41.880 -1.380 19587 823 1 19 . 1 1 11 11 ASP H H 11 8.120 8.120 7.672 0.448 19587 824 1 19 . 1 1 12 12 HIS N N 12 116.534 116.534 117.845 -1.311 19587 825 1 19 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.977 0.018 19587 826 1 19 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.762 -0.081 19587 827 1 19 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.949 -1.366 19587 828 1 19 . 1 1 12 12 HIS H H 12 8.023 8.023 8.718 -0.695 19587 829 1 19 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.350 0.110 19587 830 1 19 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.172 -1.015 19587 831 1 19 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.722 0.303 19587 832 1 19 . 1 1 14 14 GLU N N 14 120.668 120.668 116.964 3.704 19587 833 1 19 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.104 0.282 19587 834 1 19 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.900 -1.420 19587 835 1 19 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.608 -0.000 19587 836 1 19 . 1 1 14 14 GLU H H 14 9.090 9.090 8.663 0.427 19587 837 1 20 . 1 1 5 5 ASP N N 5 122.687 122.687 126.798 -4.111 19587 838 1 20 . 1 1 5 5 ASP HA H 5 5.080 5.080 4.971 0.109 19587 839 1 20 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.754 -1.698 19587 840 1 20 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.054 -0.225 19587 841 1 20 . 1 1 5 5 ASP H H 5 7.814 7.814 7.951 -0.137 19587 842 1 20 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.177 0.238 19587 843 1 20 . 1 1 6 6 PRO CA C 6 64.501 64.501 65.027 -0.526 19587 844 1 20 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.907 0.448 19587 845 1 20 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.430 -0.164 19587 846 1 20 . 1 1 7 7 ARG CA C 7 56.657 56.657 58.768 -2.111 19587 847 1 20 . 1 1 7 7 ARG CB C 7 29.732 29.732 29.753 -0.021 19587 848 1 20 . 1 1 7 7 ARG H H 7 8.321 8.321 8.116 0.205 19587 849 1 20 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.306 0.187 19587 850 1 20 . 1 1 8 8 CYS CA C 8 57.016 57.016 61.721 -4.705 19587 851 1 20 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.173 15.559 19587 852 1 20 . 1 1 8 8 CYS H H 8 7.948 7.948 8.774 -0.826 19587 853 1 20 . 1 1 9 9 ASN N N 9 120.284 120.284 118.304 1.980 19587 854 1 20 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.361 0.200 19587 855 1 20 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.562 -2.773 19587 856 1 20 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.380 0.308 19587 857 1 20 . 1 1 9 9 ASN H H 9 8.460 8.460 7.934 0.526 19587 858 1 20 . 1 1 10 10 TYR N N 10 119.061 119.061 116.331 2.730 19587 859 1 20 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.498 -0.103 19587 860 1 20 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.197 -1.482 19587 861 1 20 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.670 -0.262 19587 862 1 20 . 1 1 10 10 TYR H H 10 7.864 7.864 7.272 0.592 19587 863 1 20 . 1 1 11 11 ASP N N 11 119.240 119.240 118.805 0.435 19587 864 1 20 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.578 -0.142 19587 865 1 20 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.543 -2.037 19587 866 1 20 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.009 -1.509 19587 867 1 20 . 1 1 11 11 ASP H H 11 8.120 8.120 7.804 0.316 19587 868 1 20 . 1 1 12 12 HIS N N 12 116.534 116.534 116.913 -0.379 19587 869 1 20 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.987 0.008 19587 870 1 20 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.573 0.108 19587 871 1 20 . 1 1 12 12 HIS CB C 12 28.583 28.583 30.076 -1.493 19587 872 1 20 . 1 1 12 12 HIS H H 12 8.023 8.023 8.677 -0.654 19587 873 1 20 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.268 0.192 19587 874 1 20 . 1 1 13 13 PRO CA C 13 64.157 64.157 65.009 -0.852 19587 875 1 20 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.769 0.256 19587 876 1 20 . 1 1 14 14 GLU N N 14 120.668 120.668 117.004 3.664 19587 877 1 20 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.167 0.219 19587 878 1 20 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.508 -1.028 19587 879 1 20 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.842 -0.235 19587 880 1 20 . 1 1 14 14 GLU H H 14 9.090 9.090 8.576 0.514 19587 stop_ loop_ _SPARTA_output.Data_ID _SPARTA_output.Entity_delta_chem_shifts_ID _SPARTA_output.Conformer_ID _SPARTA_output.Data_type _SPARTA_output.Data_atom _SPARTA_output.Data_num_shifts _SPARTA_output.Data_value _SPARTA_output.Data_low_range _SPARTA_output.Data_high_range _SPARTA_output.Entry_ID 1 1 1 "Average Difference" N 6 2.493 -0.630 2.642 19587 2 1 1 "Average Difference" HA 10 0.144 -0.027 0.149 19587 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 19587 4 1 1 "Average Difference" CA 10 2.099 1.644 1.376 19587 5 1 1 "Average Difference" CB 10 4.853 -1.110 4.980 19587 6 1 1 "Average Difference" HN 8 0.489 0.181 0.485 19587 7 1 2 "Average Difference" N 6 1.983 -0.069 2.171 19587 8 1 2 "Average Difference" HA 10 0.154 0.001 0.163 19587 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 19587 10 1 2 "Average Difference" CA 10 1.679 1.407 0.967 19587 11 1 2 "Average Difference" CB 10 4.085 -0.968 4.183 19587 12 1 2 "Average Difference" HN 8 0.433 0.244 0.383 19587 13 1 3 "Average Difference" N 6 1.512 0.326 1.617 19587 14 1 3 "Average Difference" HA 10 0.120 -0.024 0.124 19587 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 19587 16 1 3 "Average Difference" CA 10 1.774 1.467 1.051 19587 17 1 3 "Average Difference" CB 10 4.605 -1.180 4.692 19587 18 1 3 "Average Difference" HN 8 0.403 0.163 0.394 19587 19 1 4 "Average Difference" N 6 2.143 -0.491 2.285 19587 20 1 4 "Average Difference" HA 10 0.118 -0.040 0.117 19587 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 19587 22 1 4 "Average Difference" CA 10 2.339 1.582 1.816 19587 23 1 4 "Average Difference" CB 10 5.017 -1.133 5.152 19587 24 1 4 "Average Difference" HN 8 0.471 0.103 0.491 19587 25 1 5 "Average Difference" N 6 1.843 -0.321 1.988 19587 26 1 5 "Average Difference" HA 10 0.168 -0.093 0.147 19587 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 19587 28 1 5 "Average Difference" CA 10 2.075 1.514 1.495 19587 29 1 5 "Average Difference" CB 10 4.651 -1.155 4.749 19587 30 1 5 "Average Difference" HN 8 0.475 0.135 0.487 19587 31 1 6 "Average Difference" N 6 2.795 -0.482 3.016 19587 32 1 6 "Average Difference" HA 10 0.169 -0.004 0.178 19587 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 19587 34 1 6 "Average Difference" CA 10 1.643 1.185 1.199 19587 35 1 6 "Average Difference" CB 10 4.270 -1.205 4.318 19587 36 1 6 "Average Difference" HN 8 0.516 0.312 0.440 19587 37 1 7 "Average Difference" N 6 2.373 -0.743 2.469 19587 38 1 7 "Average Difference" HA 10 0.154 -0.006 0.162 19587 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 19587 40 1 7 "Average Difference" CA 10 2.080 1.581 1.425 19587 41 1 7 "Average Difference" CB 10 5.035 -1.165 5.164 19587 42 1 7 "Average Difference" HN 8 0.412 0.142 0.414 19587 43 1 8 "Average Difference" N 6 2.908 -0.731 3.083 19587 44 1 8 "Average Difference" HA 10 0.146 -0.064 0.138 19587 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 19587 46 1 8 "Average Difference" CA 10 2.175 1.817 1.260 19587 47 1 8 "Average Difference" CB 10 4.832 -1.366 4.886 19587 48 1 8 "Average Difference" HN 8 0.383 0.212 0.340 19587 49 1 9 "Average Difference" N 6 1.800 -0.128 1.967 19587 50 1 9 "Average Difference" HA 10 0.171 -0.096 0.150 19587 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 19587 52 1 9 "Average Difference" CA 10 1.901 1.501 1.228 19587 53 1 9 "Average Difference" CB 10 4.756 -1.144 4.866 19587 54 1 9 "Average Difference" HN 8 0.508 0.125 0.526 19587 55 1 10 "Average Difference" N 6 2.218 0.113 2.426 19587 56 1 10 "Average Difference" HA 10 0.143 -0.058 0.138 19587 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 19587 58 1 10 "Average Difference" CA 10 2.182 1.709 1.431 19587 59 1 10 "Average Difference" CB 10 4.816 -1.242 4.905 19587 60 1 10 "Average Difference" HN 8 0.367 0.225 0.310 19587 61 1 11 "Average Difference" N 6 2.310 -0.148 2.525 19587 62 1 11 "Average Difference" HA 10 0.119 -0.040 0.118 19587 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 19587 64 1 11 "Average Difference" CA 10 1.854 1.486 1.169 19587 65 1 11 "Average Difference" CB 10 4.638 -1.099 4.750 19587 66 1 11 "Average Difference" HN 8 0.467 0.255 0.418 19587 67 1 12 "Average Difference" N 6 2.452 -0.812 2.535 19587 68 1 12 "Average Difference" HA 10 0.141 -0.010 0.149 19587 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 19587 70 1 12 "Average Difference" CA 10 1.630 1.331 0.993 19587 71 1 12 "Average Difference" CB 10 4.030 -1.035 4.106 19587 72 1 12 "Average Difference" HN 8 0.413 0.221 0.373 19587 73 1 13 "Average Difference" N 6 2.477 -0.716 2.597 19587 74 1 13 "Average Difference" HA 10 0.164 0.009 0.172 19587 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 19587 76 1 13 "Average Difference" CA 10 1.845 1.359 1.317 19587 77 1 13 "Average Difference" CB 10 4.946 -1.153 5.070 19587 78 1 13 "Average Difference" HN 8 0.298 -0.143 0.279 19587 79 1 14 "Average Difference" N 6 2.524 -0.681 2.662 19587 80 1 14 "Average Difference" HA 10 0.178 -0.038 0.183 19587 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 19587 82 1 14 "Average Difference" CA 10 2.214 1.720 1.469 19587 83 1 14 "Average Difference" CB 10 5.021 -1.060 5.173 19587 84 1 14 "Average Difference" HN 8 0.504 0.224 0.482 19587 85 1 15 "Average Difference" N 6 2.113 -0.289 2.293 19587 86 1 15 "Average Difference" HA 10 0.159 -0.098 0.132 19587 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 19587 88 1 15 "Average Difference" CA 10 2.269 1.857 1.373 19587 89 1 15 "Average Difference" CB 10 4.915 -1.066 5.058 19587 90 1 15 "Average Difference" HN 8 0.404 0.116 0.414 19587 91 1 16 "Average Difference" N 6 2.319 -0.495 2.482 19587 92 1 16 "Average Difference" HA 10 0.106 -0.017 0.111 19587 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 19587 94 1 16 "Average Difference" CA 10 1.723 1.437 1.001 19587 95 1 16 "Average Difference" CB 10 4.397 -1.161 4.470 19587 96 1 16 "Average Difference" HN 8 0.329 0.163 0.306 19587 97 1 17 "Average Difference" N 6 2.445 -1.010 2.439 19587 98 1 17 "Average Difference" HA 10 0.143 -0.022 0.149 19587 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 19587 100 1 17 "Average Difference" CA 10 2.277 1.568 1.740 19587 101 1 17 "Average Difference" CB 10 4.992 -1.210 5.106 19587 102 1 17 "Average Difference" HN 8 0.389 0.168 0.375 19587 103 1 18 "Average Difference" N 6 2.328 -0.315 2.526 19587 104 1 18 "Average Difference" HA 10 0.152 -0.037 0.156 19587 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 19587 106 1 18 "Average Difference" CA 10 2.182 1.613 1.548 19587 107 1 18 "Average Difference" CB 10 4.874 -1.154 4.991 19587 108 1 18 "Average Difference" HN 8 0.450 0.025 0.480 19587 109 1 19 "Average Difference" N 6 2.149 -0.252 2.338 19587 110 1 19 "Average Difference" HA 10 0.160 -0.054 0.159 19587 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 19587 112 1 19 "Average Difference" CA 10 2.084 1.530 1.492 19587 113 1 19 "Average Difference" CB 10 4.776 -1.260 4.857 19587 114 1 19 "Average Difference" HN 8 0.475 0.050 0.505 19587 115 1 20 "Average Difference" N 6 2.647 -0.720 2.790 19587 116 1 20 "Average Difference" HA 10 0.169 -0.075 0.160 19587 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 19587 118 1 20 "Average Difference" CA 10 2.135 1.710 1.347 19587 119 1 20 "Average Difference" CB 10 4.971 -1.283 5.063 19587 120 1 20 "Average Difference" HN 8 0.520 -0.067 0.551 19587 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.Model_type average _Entity_delta_chem_shifts.Entry_ID 19587 _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.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_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.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 . 1 1 5 5 ASP N N 5 122.687 122.687 125.885 -3.198 19587 2 1 . 1 1 5 5 ASP HA H 5 5.080 5.080 5.005 0.075 19587 3 1 . 1 1 5 5 ASP CA C 5 51.056 51.056 52.473 -1.417 19587 4 1 . 1 1 5 5 ASP CB C 5 42.829 42.829 43.032 -0.203 19587 5 1 . 1 1 5 5 ASP H H 5 7.814 7.814 8.189 -0.375 19587 6 1 . 1 1 6 6 PRO HA H 6 4.415 4.415 4.371 0.044 19587 7 1 . 1 1 6 6 PRO CA C 6 64.501 64.501 64.971 -0.471 19587 8 1 . 1 1 6 6 PRO CB C 6 32.355 32.355 31.962 0.393 19587 9 1 . 1 1 7 7 ARG HA H 7 4.266 4.266 4.389 -0.123 19587 10 1 . 1 1 7 7 ARG CA C 7 56.657 56.657 57.985 -1.328 19587 11 1 . 1 1 7 7 ARG CB C 7 29.732 29.732 30.119 -0.387 19587 12 1 . 1 1 7 7 ARG H H 7 8.321 8.321 8.334 -0.013 19587 13 1 . 1 1 8 8 CYS HA H 8 4.493 4.493 4.455 0.038 19587 14 1 . 1 1 8 8 CYS CA C 8 57.016 57.016 61.468 -4.452 19587 15 1 . 1 1 8 8 CYS CB C 8 41.732 41.732 26.976 14.756 19587 16 1 . 1 1 8 8 CYS H H 8 7.948 7.948 8.431 -0.483 19587 17 1 . 1 1 9 9 ASN N N 9 120.284 120.284 118.752 1.532 19587 18 1 . 1 1 9 9 ASN HA H 9 4.561 4.561 4.454 0.107 19587 19 1 . 1 1 9 9 ASN CA C 9 53.789 53.789 56.416 -2.627 19587 20 1 . 1 1 9 9 ASN CB C 9 38.688 38.688 38.579 0.109 19587 21 1 . 1 1 9 9 ASN H H 9 8.460 8.460 8.610 -0.150 19587 22 1 . 1 1 10 10 TYR N N 10 119.061 119.061 117.232 1.829 19587 23 1 . 1 1 10 10 TYR HA H 10 4.395 4.395 4.501 -0.106 19587 24 1 . 1 1 10 10 TYR CA C 10 58.715 58.715 60.440 -1.725 19587 25 1 . 1 1 10 10 TYR CB C 10 38.408 38.408 38.758 -0.350 19587 26 1 . 1 1 10 10 TYR H H 10 7.864 7.864 7.960 -0.096 19587 27 1 . 1 1 11 11 ASP N N 11 119.240 119.240 118.793 0.447 19587 28 1 . 1 1 11 11 ASP HA H 11 4.436 4.436 4.466 -0.030 19587 29 1 . 1 1 11 11 ASP CA C 11 54.506 54.506 56.072 -1.566 19587 30 1 . 1 1 11 11 ASP CB C 11 40.500 40.500 42.011 -1.511 19587 31 1 . 1 1 11 11 ASP H H 11 8.120 8.120 7.875 0.245 19587 32 1 . 1 1 12 12 HIS N N 12 116.534 116.534 117.792 -1.258 19587 33 1 . 1 1 12 12 HIS HA H 12 4.995 4.995 4.970 0.025 19587 34 1 . 1 1 12 12 HIS CA C 12 53.681 53.681 53.719 -0.038 19587 35 1 . 1 1 12 12 HIS CB C 12 28.583 28.583 29.947 -1.364 19587 36 1 . 1 1 12 12 HIS H H 12 8.023 8.023 8.609 -0.586 19587 37 1 . 1 1 13 13 PRO HA H 13 4.460 4.460 4.342 0.118 19587 38 1 . 1 1 13 13 PRO CA C 13 64.157 64.157 64.963 -0.806 19587 39 1 . 1 1 13 13 PRO CB C 13 32.025 32.025 31.907 0.119 19587 40 1 . 1 1 14 14 GLU N N 14 120.668 120.668 117.441 3.227 19587 41 1 . 1 1 14 14 GLU HA H 14 4.386 4.386 4.139 0.247 19587 42 1 . 1 1 14 14 GLU CA C 14 56.480 56.480 57.559 -1.080 19587 43 1 . 1 1 14 14 GLU CB C 14 29.607 29.607 29.593 0.014 19587 44 1 . 1 1 14 14 GLU H H 14 9.090 9.090 8.772 0.318 19587 stop_ save_