REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2izy_1_E DATA FIRST_RESID 5 DATA SEQUENCE IQIPPGLTEL LQGYTVEVLR QQPPDLVDFA VEYFTRLREA RRGLEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.118 176.117 0.001 0.000 1.063 5 I CA 0.000 61.300 61.300 0.001 0.000 1.566 5 I CB 0.000 38.000 38.000 0.000 0.000 1.214 6 Q N 6.474 126.274 119.800 0.000 0.000 2.389 6 Q HA 0.517 4.857 4.340 -0.000 0.000 0.244 6 Q C -0.635 175.365 176.000 -0.000 0.000 1.056 6 Q CA -0.227 55.576 55.803 0.000 0.000 0.908 6 Q CB 0.567 29.305 28.738 -0.000 0.000 1.273 6 Q HN 0.347 nan 8.270 nan 0.000 0.471 7 I N 5.439 126.011 120.570 0.002 0.000 2.556 7 I HA 0.130 4.299 4.170 -0.000 0.000 0.284 7 I C -1.667 174.452 176.117 0.002 0.000 1.114 7 I CA -1.937 59.365 61.300 0.002 0.000 1.418 7 I CB -0.171 37.834 38.000 0.007 0.000 1.394 7 I HN 0.450 nan 8.210 nan 0.000 0.552 8 P HA 0.300 nan 4.420 nan 0.000 0.274 8 P C -2.646 174.657 177.300 0.004 0.000 1.231 8 P CA -1.475 61.624 63.100 -0.001 0.000 0.790 8 P CB -0.400 31.296 31.700 -0.006 0.000 0.951 9 P HA 0.068 nan 4.420 nan 0.000 0.260 9 P C 1.079 178.388 177.300 0.015 0.000 1.172 9 P CA 1.444 64.550 63.100 0.011 0.000 0.760 9 P CB -0.229 31.476 31.700 0.009 0.000 0.773 10 G N 2.211 111.024 108.800 0.023 0.000 2.241 10 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 10 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 10 G C 0.700 175.626 174.900 0.042 0.000 0.998 10 G CA 0.266 45.386 45.100 0.033 0.000 0.621 10 G HN 0.558 nan 8.290 nan 0.000 0.519 11 L N 2.015 123.256 121.223 0.030 0.000 2.017 11 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 11 L C 3.120 180.022 176.870 0.053 0.000 1.073 11 L CA 3.781 58.639 54.840 0.030 0.000 0.745 11 L CB -1.203 40.861 42.059 0.009 0.000 0.894 11 L HN 0.710 nan 8.230 nan 0.000 0.432 12 T N -3.715 110.868 114.554 0.047 0.000 2.867 12 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 12 T C 1.686 176.432 174.700 0.075 0.000 1.057 12 T CA 1.343 63.476 62.100 0.056 0.000 1.136 12 T CB -0.465 68.427 68.868 0.041 0.000 0.874 12 T HN 0.351 nan 8.240 nan 0.000 0.466 13 E N 1.029 121.274 120.200 0.075 0.000 2.077 13 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 13 E C 1.968 178.651 176.600 0.137 0.000 0.989 13 E CA 0.551 57.005 56.400 0.089 0.000 0.800 13 E CB -0.589 29.156 29.700 0.075 0.000 0.746 13 E HN 0.293 nan 8.360 nan 0.000 0.452 14 L N 0.157 121.477 121.223 0.161 0.000 2.012 14 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 14 L C 1.993 179.063 176.870 0.333 0.000 1.073 14 L CA 1.599 56.602 54.840 0.270 0.000 0.748 14 L CB -0.408 41.785 42.059 0.223 0.000 0.891 14 L HN 0.178 nan 8.230 nan 0.000 0.431 15 L N -1.786 119.578 121.223 0.234 0.000 2.093 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 15 L C 2.459 179.449 176.870 0.200 0.000 1.085 15 L CA 0.998 55.982 54.840 0.240 0.000 0.755 15 L CB -0.556 41.594 42.059 0.151 0.000 0.904 15 L HN 0.324 nan 8.230 nan 0.000 0.435 16 Q N -0.055 119.825 119.800 0.134 0.000 2.172 16 Q HA -0.076 4.263 4.340 -0.000 0.000 0.200 16 Q C 2.363 178.394 176.000 0.052 0.000 0.964 16 Q CA 1.226 57.078 55.803 0.080 0.000 0.855 16 Q CB -0.278 28.497 28.738 0.061 0.000 0.918 16 Q HN 0.569 nan 8.270 nan 0.000 0.444 17 G N 0.031 108.885 108.800 0.090 0.000 2.402 17 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 17 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 17 G C 1.188 175.979 174.900 -0.181 0.000 1.162 17 G CA 0.695 45.837 45.100 0.071 0.000 0.777 17 G HN 0.392 nan 8.290 nan 0.000 0.539 18 Y N 2.044 122.082 120.300 -0.436 0.000 2.181 18 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 18 Y C 2.971 178.656 175.900 -0.358 0.000 1.146 18 Y CA 2.230 59.818 58.100 -0.854 0.000 1.164 18 Y CB -0.522 37.646 38.460 -0.487 0.000 0.982 18 Y HN 0.177 nan 8.280 nan 0.000 0.515 19 T N -0.288 114.147 114.554 -0.197 0.000 2.746 19 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 19 T C 2.039 176.612 174.700 -0.213 0.000 1.039 19 T CA 1.579 63.555 62.100 -0.207 0.000 1.142 19 T CB -0.905 67.950 68.868 -0.023 0.000 0.866 19 T HN 0.310 nan 8.240 nan 0.000 0.444 20 V N 1.456 121.281 119.914 -0.148 0.000 2.490 20 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 20 V C 2.337 178.349 176.094 -0.136 0.000 1.061 20 V CA 1.703 63.938 62.300 -0.108 0.000 1.064 20 V CB -0.373 31.421 31.823 -0.049 0.000 0.670 20 V HN 0.338 nan 8.190 nan 0.000 0.461 21 E N -0.182 119.911 120.200 -0.179 0.000 2.112 21 E HA -0.072 4.277 4.350 -0.000 0.000 0.190 21 E C 2.250 178.661 176.600 -0.315 0.000 0.979 21 E CA 1.247 57.568 56.400 -0.131 0.000 0.814 21 E CB -0.494 29.238 29.700 0.053 0.000 0.762 21 E HN 0.535 nan 8.360 nan 0.000 0.460 22 V N 1.761 121.413 119.914 -0.437 0.000 2.287 22 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 22 V C 2.497 178.383 176.094 -0.346 0.000 1.053 22 V CA 1.504 63.487 62.300 -0.527 0.000 1.027 22 V CB -0.581 30.936 31.823 -0.512 0.000 0.646 22 V HN 0.213 nan 8.190 nan 0.000 0.447 23 L N -0.567 120.509 121.223 -0.244 0.000 2.056 23 L HA -0.169 4.170 4.340 -0.000 0.000 0.207 23 L C 2.720 179.499 176.870 -0.151 0.000 1.078 23 L CA 1.851 56.592 54.840 -0.165 0.000 0.749 23 L CB -0.631 41.357 42.059 -0.117 0.000 0.901 23 L HN 0.276 nan 8.230 nan 0.000 0.433 24 R N 0.193 120.601 120.500 -0.153 0.000 2.062 24 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 24 R C 2.180 178.392 176.300 -0.147 0.000 1.128 24 R CA 1.368 57.397 56.100 -0.120 0.000 0.960 24 R CB 0.030 30.281 30.300 -0.082 0.000 0.855 24 R HN 0.424 nan 8.270 nan 0.000 0.432 25 Q N -0.048 119.615 119.800 -0.228 0.000 2.376 25 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 25 Q C -0.309 175.530 176.000 -0.269 0.000 0.921 25 Q CA 0.105 55.757 55.803 -0.251 0.000 0.911 25 Q CB 0.608 29.145 28.738 -0.334 0.000 1.032 25 Q HN 0.311 nan 8.270 nan 0.000 0.510 26 Q N 1.276 120.899 119.800 -0.295 0.000 2.443 26 Q HA -0.145 4.195 4.340 -0.000 0.000 0.337 26 Q C -2.267 173.586 176.000 -0.246 0.000 1.401 26 Q CA -0.108 55.552 55.803 -0.237 0.000 0.943 26 Q CB -1.385 27.264 28.738 -0.148 0.000 1.177 26 Q HN 0.360 nan 8.270 nan 0.000 0.394 27 P HA 0.022 nan 4.420 nan 0.000 0.271 27 P C -1.612 175.613 177.300 -0.126 0.000 1.218 27 P CA -1.020 61.916 63.100 -0.273 0.000 0.780 27 P CB 0.431 31.870 31.700 -0.435 0.000 0.901 28 P HA -0.083 nan 4.420 nan 0.000 0.220 28 P C -0.057 177.246 177.300 0.005 0.000 1.148 28 P CA 1.419 64.506 63.100 -0.022 0.000 0.803 28 P CB 0.278 31.976 31.700 -0.003 0.000 0.782 29 D N -1.527 118.895 120.400 0.036 0.000 2.788 29 D HA 0.207 4.847 4.640 -0.000 0.000 0.247 29 D C 0.841 177.224 176.300 0.139 0.000 1.236 29 D CA -0.566 53.479 54.000 0.075 0.000 0.898 29 D CB 0.936 41.785 40.800 0.081 0.000 1.401 29 D HN -0.393 nan 8.370 nan 0.000 0.549 30 L N 3.466 124.776 121.223 0.145 0.000 2.046 30 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 30 L C 2.080 179.145 176.870 0.325 0.000 1.077 30 L CA 1.250 56.237 54.840 0.246 0.000 0.747 30 L CB -0.647 41.533 42.059 0.201 0.000 0.896 30 L HN 0.522 nan 8.230 nan 0.000 0.432 31 V N -0.526 119.513 119.914 0.207 0.000 2.323 31 V HA -0.235 3.884 4.120 -0.000 0.000 0.244 31 V C 2.210 178.404 176.094 0.166 0.000 1.041 31 V CA 1.543 63.940 62.300 0.162 0.000 1.025 31 V CB -0.510 31.373 31.823 0.101 0.000 0.656 31 V HN 0.356 nan 8.190 nan 0.000 0.451 32 D N -0.292 120.206 120.400 0.163 0.000 2.123 32 D HA -0.205 4.434 4.640 -0.000 0.000 0.196 32 D C 1.887 178.313 176.300 0.211 0.000 0.992 32 D CA 1.465 55.558 54.000 0.156 0.000 0.833 32 D CB -0.304 40.579 40.800 0.139 0.000 0.954 32 D HN 0.457 nan 8.370 nan 0.000 0.455 33 F N 1.492 121.524 119.950 0.137 0.000 2.186 33 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 33 F C 2.196 178.168 175.800 0.285 0.000 1.090 33 F CA 1.194 59.294 58.000 0.168 0.000 1.307 33 F CB -0.296 38.772 39.000 0.113 0.000 1.019 33 F HN -0.074 nan 8.300 nan 0.000 0.489 34 A N 0.032 123.035 122.820 0.305 0.000 1.883 34 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 34 A C 2.326 180.003 177.584 0.156 0.000 1.186 34 A CA 2.232 54.376 52.037 0.178 0.000 0.624 34 A CB -1.445 17.591 19.000 0.061 0.000 0.822 34 A HN 0.262 nan 8.150 nan 0.000 0.444 35 V N 0.161 120.144 119.914 0.116 0.000 2.287 35 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 35 V C 2.637 178.753 176.094 0.036 0.000 1.053 35 V CA 2.596 64.949 62.300 0.088 0.000 1.027 35 V CB -0.827 31.035 31.823 0.065 0.000 0.646 35 V HN 0.785 nan 8.190 nan 0.000 0.447 36 E N -0.125 120.062 120.200 -0.022 0.000 2.031 36 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 36 E C 2.127 178.619 176.600 -0.180 0.000 0.994 36 E CA 1.921 58.276 56.400 -0.076 0.000 0.800 36 E CB -0.654 29.023 29.700 -0.038 0.000 0.752 36 E HN 0.629 nan 8.360 nan 0.000 0.447 37 Y N -0.144 119.845 120.300 -0.519 0.000 2.097 37 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 37 Y C 1.870 177.518 175.900 -0.421 0.000 1.152 37 Y CA 2.342 60.072 58.100 -0.616 0.000 1.136 37 Y CB -0.565 37.317 38.460 -0.964 0.000 0.975 37 Y HN 0.109 nan 8.280 nan 0.000 0.498 38 F N -0.196 119.700 119.950 -0.090 0.000 2.234 38 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 38 F C 2.470 178.174 175.800 -0.161 0.000 1.087 38 F CA 1.738 59.657 58.000 -0.134 0.000 1.340 38 F CB -1.188 37.793 39.000 -0.032 0.000 1.031 38 F HN -0.014 nan 8.300 nan 0.000 0.500 39 T N -0.090 114.475 114.554 0.018 0.000 2.708 39 T HA -0.155 4.194 4.350 -0.000 0.000 0.266 39 T C 2.199 176.850 174.700 -0.082 0.000 1.037 39 T CA 1.097 63.184 62.100 -0.021 0.000 1.146 39 T CB -0.124 68.735 68.868 -0.016 0.000 0.865 39 T HN 0.065 nan 8.240 nan 0.000 0.435 40 R N 0.602 121.007 120.500 -0.157 0.000 2.092 40 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 40 R C 2.377 178.541 176.300 -0.227 0.000 1.119 40 R CA 0.695 56.685 56.100 -0.184 0.000 0.970 40 R CB -1.091 29.082 30.300 -0.211 0.000 0.864 40 R HN 0.321 nan 8.270 nan 0.000 0.440 41 L N 1.241 122.258 121.223 -0.343 0.000 2.046 41 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 41 L C 2.625 179.428 176.870 -0.113 0.000 1.077 41 L CA 1.661 56.328 54.840 -0.287 0.000 0.747 41 L CB -0.389 41.462 42.059 -0.347 0.000 0.896 41 L HN 0.012 nan 8.230 nan 0.000 0.432 42 R N -0.357 120.104 120.500 -0.064 0.000 2.083 42 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 42 R C 2.161 178.440 176.300 -0.035 0.000 1.137 42 R CA 2.095 58.179 56.100 -0.028 0.000 0.951 42 R CB -0.238 30.056 30.300 -0.010 0.000 0.851 42 R HN 0.538 nan 8.270 nan 0.000 0.434 43 E N -0.339 119.832 120.200 -0.048 0.000 2.077 43 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 43 E C 1.949 178.529 176.600 -0.035 0.000 0.989 43 E CA 1.212 57.589 56.400 -0.037 0.000 0.800 43 E CB -0.124 29.551 29.700 -0.041 0.000 0.746 43 E HN 0.436 nan 8.360 nan 0.000 0.452 44 A N 1.569 124.357 122.820 -0.053 0.000 1.902 44 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 44 A C 2.111 179.679 177.584 -0.028 0.000 1.181 44 A CA 1.639 53.649 52.037 -0.045 0.000 0.623 44 A CB -0.487 18.471 19.000 -0.069 0.000 0.818 44 A HN 0.100 nan 8.150 nan 0.000 0.443 45 R N -0.636 119.848 120.500 -0.027 0.000 2.073 45 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 45 R C 2.584 178.882 176.300 -0.003 0.000 1.134 45 R CA 1.965 58.058 56.100 -0.012 0.000 0.952 45 R CB -0.410 29.886 30.300 -0.007 0.000 0.850 45 R HN 0.469 nan 8.270 nan 0.000 0.433 46 R N 0.307 120.804 120.500 -0.005 0.000 2.091 46 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 46 R C 2.450 178.757 176.300 0.012 0.000 1.136 46 R CA 1.937 58.039 56.100 0.002 0.000 0.959 46 R CB -2.134 28.164 30.300 -0.002 0.000 0.856 46 R HN 0.625 nan 8.270 nan 0.000 0.437 47 G N 0.848 109.655 108.800 0.011 0.000 2.459 47 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 47 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 47 G C 1.753 176.682 174.900 0.048 0.000 1.183 47 G CA 1.009 46.126 45.100 0.028 0.000 0.776 47 G HN 0.455 nan 8.290 nan 0.000 0.552 48 L N 0.045 121.280 121.223 0.020 0.000 2.131 48 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 48 L C 2.753 179.647 176.870 0.041 0.000 1.092 48 L CA 1.118 55.967 54.840 0.014 0.000 0.759 48 L CB -0.250 41.802 42.059 -0.011 0.000 0.903 48 L HN 0.318 nan 8.230 nan 0.000 0.435 49 E N -1.607 118.613 120.200 0.034 0.000 2.385 49 E HA -0.105 4.244 4.350 -0.000 0.000 0.194 49 E C 2.084 178.709 176.600 0.041 0.000 1.013 49 E CA 0.738 57.158 56.400 0.033 0.000 0.866 49 E CB 0.012 29.723 29.700 0.018 0.000 0.832 49 E HN 0.756 nan 8.360 nan 0.000 0.500 50 H N -0.486 118.615 119.070 0.052 0.000 2.516 50 H HA 0.098 4.654 4.556 -0.000 0.000 0.284 50 H C 1.837 177.199 175.328 0.057 0.000 0.999 50 H CA 0.851 56.924 56.048 0.042 0.000 1.303 50 H CB -0.541 29.238 29.762 0.028 0.000 1.452 50 H HN 0.138 nan 8.280 nan 0.000 0.530 51 H N 0.787 119.855 119.070 -0.003 0.000 2.489 51 H HA -0.073 4.483 4.556 -0.000 0.000 0.293 51 H C 1.318 176.645 175.328 -0.002 0.000 1.066 51 H CA 1.261 57.308 56.048 -0.002 0.000 1.305 51 H CB -0.893 28.867 29.762 -0.002 0.000 1.386 51 H HN 0.935 nan 8.280 nan 0.000 0.551 52 H N 0.000 119.157 119.070 0.145 0.000 2.539 52 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 52 H CA 0.000 56.102 56.048 0.090 0.000 1.023 52 H CB 0.000 29.796 29.762 0.057 0.000 1.292 52 H HN 0.000 nan 8.280 nan 0.000 0.496