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 2vi6_1_H DATA FIRST_RESID 7 DATA SEQUENCE VFSQAQLCAL KDRFQKQKYL SLQQMQELSS ILNLSYKQVK TWFQNQRMKC DATA SEQUENCE KRWQ 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.029 176.094 -0.108 0.000 1.182 7 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 7 V CB 0.000 31.850 31.823 0.045 0.000 1.184 8 F N 3.904 123.838 119.950 -0.027 0.000 2.471 8 F HA 0.532 5.059 4.527 0.000 0.000 0.353 8 F C 1.254 177.024 175.800 -0.050 0.000 1.113 8 F CA 0.768 58.732 58.000 -0.060 0.000 1.262 8 F CB 1.275 40.209 39.000 -0.110 0.000 1.146 8 F HN 0.677 nan 8.300 nan 0.000 0.578 9 S N 1.745 117.509 115.700 0.106 0.000 2.655 9 S HA 0.143 4.613 4.470 0.000 0.000 0.265 9 S C 0.720 175.348 174.600 0.047 0.000 1.240 9 S CA -0.723 57.510 58.200 0.054 0.000 0.986 9 S CB 0.971 64.182 63.200 0.019 0.000 0.985 9 S HN 0.757 nan 8.310 nan 0.000 0.562 10 Q N 0.064 119.876 119.800 0.021 0.000 2.224 10 Q HA -0.001 4.339 4.340 0.000 0.000 0.203 10 Q C 2.311 178.304 176.000 -0.012 0.000 0.970 10 Q CA 1.285 57.090 55.803 0.004 0.000 0.865 10 Q CB -0.459 28.281 28.738 0.005 0.000 0.922 10 Q HN 0.871 nan 8.270 nan 0.000 0.445 11 A N 0.627 123.442 122.820 -0.008 0.000 1.970 11 A HA -0.152 4.168 4.320 0.000 0.000 0.216 11 A C 1.902 179.468 177.584 -0.029 0.000 1.170 11 A CA 0.795 52.823 52.037 -0.016 0.000 0.645 11 A CB -0.135 18.860 19.000 -0.009 0.000 0.816 11 A HN 0.274 nan 8.150 nan 0.000 0.447 12 Q N -0.325 119.464 119.800 -0.018 0.000 2.046 12 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 12 Q C 2.042 177.961 176.000 -0.136 0.000 0.975 12 Q CA 1.285 57.072 55.803 -0.027 0.000 0.836 12 Q CB -0.282 28.496 28.738 0.066 0.000 0.896 12 Q HN 0.616 nan 8.270 nan 0.000 0.428 13 L N -0.073 121.063 121.223 -0.145 0.000 2.046 13 L HA -0.230 4.110 4.340 0.000 0.000 0.208 13 L C 2.462 179.195 176.870 -0.230 0.000 1.077 13 L CA 0.806 55.474 54.840 -0.286 0.000 0.747 13 L CB -0.293 41.664 42.059 -0.169 0.000 0.896 13 L HN 0.433 nan 8.230 nan 0.000 0.432 14 C N -0.720 118.509 119.300 -0.119 0.000 2.425 14 C HA -0.146 4.314 4.460 0.000 0.000 0.277 14 C C 3.066 178.007 174.990 -0.083 0.000 1.280 14 C CA 0.653 59.626 59.018 -0.076 0.000 1.744 14 C CB -1.048 26.668 27.740 -0.040 0.000 1.989 14 C HN 0.637 nan 8.230 nan 0.000 0.491 15 A N 0.523 123.287 122.820 -0.093 0.000 1.858 15 A HA -0.115 4.205 4.320 0.000 0.000 0.216 15 A C 2.109 179.633 177.584 -0.101 0.000 1.190 15 A CA 1.548 53.543 52.037 -0.070 0.000 0.617 15 A CB -0.659 18.310 19.000 -0.052 0.000 0.827 15 A HN 0.591 nan 8.150 nan 0.000 0.443 16 L N -0.915 120.156 121.223 -0.254 0.000 2.017 16 L HA -0.203 4.137 4.340 0.000 0.000 0.208 16 L C 2.612 179.311 176.870 -0.286 0.000 1.073 16 L CA 1.841 56.420 54.840 -0.436 0.000 0.745 16 L CB -0.423 40.929 42.059 -1.179 0.000 0.894 16 L HN 0.331 nan 8.230 nan 0.000 0.432 17 K N -0.267 120.003 120.400 -0.217 0.000 2.148 17 K HA -0.213 4.107 4.320 0.000 0.000 0.204 17 K C 1.696 178.339 176.600 0.072 0.000 1.050 17 K CA 1.653 57.959 56.287 0.032 0.000 0.942 17 K CB -0.113 32.401 32.500 0.023 0.000 0.724 17 K HN 0.229 nan 8.250 nan 0.000 0.446 18 D N 0.071 120.484 120.400 0.022 0.000 2.149 18 D HA -0.113 4.527 4.640 0.000 0.000 0.201 18 D C 1.978 178.317 176.300 0.065 0.000 0.972 18 D CA 0.852 54.874 54.000 0.036 0.000 0.835 18 D CB 0.261 41.070 40.800 0.015 0.000 0.966 18 D HN -0.063 nan 8.370 nan 0.000 0.476 19 R N -0.847 119.714 120.500 0.101 0.000 2.073 19 R HA -0.010 4.330 4.340 0.000 0.000 0.229 19 R C 1.892 178.325 176.300 0.220 0.000 1.120 19 R CA 0.856 57.053 56.100 0.162 0.000 0.967 19 R CB -0.832 29.606 30.300 0.231 0.000 0.862 19 R HN 0.187 nan 8.270 nan 0.000 0.436 20 F N 1.629 121.627 119.950 0.080 0.000 2.120 20 F HA -0.264 4.263 4.527 0.000 0.000 0.300 20 F C 1.836 177.564 175.800 -0.119 0.000 1.095 20 F CA 1.932 59.926 58.000 -0.011 0.000 1.249 20 F CB -0.181 38.724 39.000 -0.158 0.000 0.995 20 F HN 0.148 nan 8.300 nan 0.000 0.480 21 Q N -0.530 119.239 119.800 -0.051 0.000 2.291 21 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 21 Q C 1.943 177.855 176.000 -0.148 0.000 0.976 21 Q CA 1.436 57.148 55.803 -0.153 0.000 0.875 21 Q CB -0.083 28.633 28.738 -0.036 0.000 0.927 21 Q HN 0.448 nan 8.270 nan 0.000 0.450 22 K N -0.602 119.748 120.400 -0.083 0.000 2.214 22 K HA 0.055 4.375 4.320 0.000 0.000 0.201 22 K C 0.163 176.726 176.600 -0.061 0.000 1.049 22 K CA 0.541 56.796 56.287 -0.052 0.000 0.978 22 K CB 0.768 33.266 32.500 -0.005 0.000 0.842 22 K HN -0.025 nan 8.250 nan 0.000 0.474 23 Q N 0.353 120.124 119.800 -0.049 0.000 2.285 23 Q HA 0.224 4.564 4.340 0.000 0.000 0.269 23 Q C -0.409 175.545 176.000 -0.076 0.000 1.030 23 Q CA -0.351 55.436 55.803 -0.026 0.000 0.788 23 Q CB 1.918 30.682 28.738 0.045 0.000 1.266 23 Q HN -0.062 nan 8.270 nan 0.000 0.438 24 K N 0.965 121.246 120.400 -0.197 0.000 2.361 24 K HA 0.107 4.427 4.320 0.000 0.000 0.196 24 K C -0.049 176.453 176.600 -0.163 0.000 1.039 24 K CA 0.775 56.812 56.287 -0.417 0.000 1.001 24 K CB 0.504 32.649 32.500 -0.591 0.000 0.795 24 K HN 0.466 nan 8.250 nan 0.000 0.495 25 Y N 0.094 120.417 120.300 0.039 0.000 2.425 25 Y HA 0.395 4.945 4.550 0.000 0.000 0.344 25 Y C -0.300 175.577 175.900 -0.039 0.000 0.969 25 Y CA -1.176 56.942 58.100 0.029 0.000 1.052 25 Y CB 1.627 40.099 38.460 0.020 0.000 1.215 25 Y HN -0.271 nan 8.280 nan 0.000 0.451 26 L N 1.602 122.846 121.223 0.035 0.000 2.350 26 L HA 0.589 4.929 4.340 0.000 0.000 0.260 26 L C -0.071 176.798 176.870 -0.002 0.000 1.015 26 L CA -0.779 54.038 54.840 -0.038 0.000 0.821 26 L CB 2.308 44.249 42.059 -0.197 0.000 1.370 26 L HN 0.705 nan 8.230 nan 0.000 0.416 27 S N 0.947 116.643 115.700 -0.006 0.000 2.593 27 S HA 0.184 4.654 4.470 0.000 0.000 0.269 27 S C 1.295 175.886 174.600 -0.015 0.000 1.334 27 S CA -0.545 57.654 58.200 -0.003 0.000 1.015 27 S CB 0.440 63.634 63.200 -0.011 0.000 0.912 27 S HN 0.624 nan 8.310 nan 0.000 0.541 28 L N 1.020 122.234 121.223 -0.014 0.000 2.034 28 L HA -0.240 4.100 4.340 0.000 0.000 0.217 28 L C 2.881 179.687 176.870 -0.107 0.000 1.077 28 L CA 2.624 57.430 54.840 -0.056 0.000 0.769 28 L CB -1.206 40.812 42.059 -0.068 0.000 0.890 28 L HN 1.041 nan 8.230 nan 0.000 0.435 29 Q N -0.439 119.315 119.800 -0.077 0.000 1.975 29 Q HA -0.291 4.050 4.340 0.000 0.000 0.205 29 Q C 2.110 178.078 176.000 -0.054 0.000 0.990 29 Q CA 2.240 58.001 55.803 -0.070 0.000 0.845 29 Q CB -0.138 28.573 28.738 -0.046 0.000 0.913 29 Q HN 0.552 nan 8.270 nan 0.000 0.420 30 Q N -0.513 119.263 119.800 -0.040 0.000 2.096 30 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 30 Q C 2.274 178.252 176.000 -0.037 0.000 0.993 30 Q CA 2.113 57.896 55.803 -0.033 0.000 0.862 30 Q CB -0.164 28.553 28.738 -0.036 0.000 0.915 30 Q HN 0.464 nan 8.270 nan 0.000 0.416 31 M N -0.056 119.517 119.600 -0.046 0.000 2.088 31 M HA -0.249 4.231 4.480 0.000 0.000 0.256 31 M C 2.246 178.594 176.300 0.080 0.000 1.071 31 M CA 1.775 57.086 55.300 0.018 0.000 1.097 31 M CB -0.767 31.922 32.600 0.147 0.000 1.315 31 M HN 0.225 nan 8.290 nan 0.000 0.406 32 Q N 0.064 119.850 119.800 -0.025 0.000 2.302 32 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 32 Q C 1.697 177.693 176.000 -0.007 0.000 0.936 32 Q CA 1.322 57.102 55.803 -0.038 0.000 0.886 32 Q CB -0.092 28.529 28.738 -0.196 0.000 0.986 32 Q HN 0.530 nan 8.270 nan 0.000 0.487 33 E N -0.741 119.450 120.200 -0.016 0.000 2.153 33 E HA -0.161 4.189 4.350 0.000 0.000 0.194 33 E C 1.549 178.159 176.600 0.016 0.000 0.988 33 E CA 0.882 57.280 56.400 -0.004 0.000 0.811 33 E CB 0.025 29.719 29.700 -0.010 0.000 0.746 33 E HN 0.376 nan 8.360 nan 0.000 0.466 34 L N -0.111 121.131 121.223 0.031 0.000 2.095 34 L HA -0.067 4.273 4.340 0.000 0.000 0.204 34 L C 2.377 179.288 176.870 0.068 0.000 1.080 34 L CA 1.465 56.336 54.840 0.052 0.000 0.759 34 L CB -0.487 41.614 42.059 0.071 0.000 0.914 34 L HN 0.029 nan 8.230 nan 0.000 0.439 35 S N -0.981 114.774 115.700 0.092 0.000 2.365 35 S HA -0.251 4.219 4.470 0.000 0.000 0.225 35 S C 2.270 176.911 174.600 0.068 0.000 1.039 35 S CA 2.120 60.386 58.200 0.109 0.000 1.033 35 S CB -0.542 62.759 63.200 0.168 0.000 0.887 35 S HN 0.748 nan 8.310 nan 0.000 0.447 36 S N 0.754 116.482 115.700 0.047 0.000 2.406 36 S HA 0.059 4.529 4.470 0.000 0.000 0.228 36 S C 1.859 176.472 174.600 0.021 0.000 1.020 36 S CA 0.720 58.937 58.200 0.028 0.000 0.965 36 S CB -0.512 62.698 63.200 0.016 0.000 0.798 36 S HN 0.469 nan 8.310 nan 0.000 0.488 37 I N 1.272 121.855 120.570 0.022 0.000 2.394 37 I HA 0.031 4.201 4.170 0.000 0.000 0.251 37 I C 1.888 178.015 176.117 0.016 0.000 1.136 37 I CA 0.798 62.108 61.300 0.017 0.000 1.425 37 I CB -1.109 36.901 38.000 0.017 0.000 1.079 37 I HN 0.317 nan 8.210 nan 0.000 0.425 38 L N 0.242 121.478 121.223 0.023 0.000 2.418 38 L HA 0.027 4.367 4.340 0.000 0.000 0.218 38 L C 0.687 177.564 176.870 0.012 0.000 1.125 38 L CA 0.450 55.301 54.840 0.018 0.000 0.835 38 L CB -1.271 40.805 42.059 0.028 0.000 0.953 38 L HN 0.323 nan 8.230 nan 0.000 0.454 39 N N -0.195 118.514 118.700 0.015 0.000 2.753 39 N HA -0.208 4.532 4.740 0.000 0.000 0.252 39 N C -0.847 174.663 175.510 -0.001 0.000 1.071 39 N CA 0.449 53.503 53.050 0.006 0.000 0.690 39 N CB -1.160 37.326 38.487 -0.003 0.000 0.906 39 N HN 0.234 nan 8.380 nan 0.000 0.552 40 L N -0.873 120.360 121.223 0.016 0.000 2.257 40 L HA 0.594 4.934 4.340 0.000 0.000 0.257 40 L C 0.556 177.448 176.870 0.037 0.000 1.033 40 L CA -1.042 53.802 54.840 0.006 0.000 0.835 40 L CB 1.676 43.755 42.059 0.033 0.000 1.398 40 L HN 0.119 nan 8.230 nan 0.000 0.429 41 S N -1.065 114.650 115.700 0.026 0.000 2.523 41 S HA 0.117 4.587 4.470 0.000 0.000 0.275 41 S C 0.659 175.329 174.600 0.117 0.000 1.281 41 S CA -0.176 58.060 58.200 0.060 0.000 1.050 41 S CB 0.381 63.591 63.200 0.016 0.000 0.937 41 S HN 0.533 nan 8.310 nan 0.000 0.492 42 Y N 5.025 125.354 120.300 0.048 0.000 2.128 42 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 42 Y C 2.216 178.169 175.900 0.089 0.000 1.154 42 Y CA 2.116 60.254 58.100 0.063 0.000 1.149 42 Y CB -0.194 38.291 38.460 0.040 0.000 0.976 42 Y HN 0.757 nan 8.280 nan 0.000 0.505 43 K N 0.088 120.337 120.400 -0.253 0.000 2.044 43 K HA -0.300 4.020 4.320 0.000 0.000 0.210 43 K C 2.198 178.724 176.600 -0.123 0.000 1.049 43 K CA 2.346 58.463 56.287 -0.283 0.000 0.927 43 K CB -0.220 32.230 32.500 -0.084 0.000 0.713 43 K HN 0.554 nan 8.250 nan 0.000 0.443 44 Q N -0.209 119.591 119.800 -0.001 0.000 2.124 44 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 44 Q C 2.105 178.267 176.000 0.269 0.000 0.977 44 Q CA 1.475 57.356 55.803 0.131 0.000 0.850 44 Q CB 0.045 28.823 28.738 0.066 0.000 0.901 44 Q HN 0.154 nan 8.270 nan 0.000 0.429 45 V N 1.248 121.286 119.914 0.206 0.000 2.307 45 V HA -0.247 3.873 4.120 0.000 0.000 0.245 45 V C 2.313 178.617 176.094 0.350 0.000 1.045 45 V CA 1.639 64.128 62.300 0.316 0.000 1.024 45 V CB -0.537 31.452 31.823 0.277 0.000 0.651 45 V HN 0.308 nan 8.190 nan 0.000 0.449 46 K N -0.052 120.370 120.400 0.037 0.000 2.032 46 K HA -0.210 4.110 4.320 0.000 0.000 0.209 46 K C 2.175 178.830 176.600 0.092 0.000 1.048 46 K CA 2.177 58.432 56.287 -0.053 0.000 0.927 46 K CB -0.378 31.794 32.500 -0.547 0.000 0.712 46 K HN 0.508 nan 8.250 nan 0.000 0.441 47 T N -0.067 114.531 114.554 0.073 0.000 2.746 47 T HA -0.174 4.176 4.350 0.000 0.000 0.267 47 T C 1.205 175.984 174.700 0.132 0.000 1.039 47 T CA 1.442 63.597 62.100 0.093 0.000 1.142 47 T CB -0.349 68.569 68.868 0.082 0.000 0.866 47 T HN 0.487 nan 8.240 nan 0.000 0.444 48 W N 0.841 122.157 121.300 0.027 0.000 2.355 48 W HA -0.083 4.577 4.660 0.000 0.000 0.309 48 W C 1.630 178.019 176.519 -0.216 0.000 1.206 48 W CA 0.969 58.237 57.345 -0.129 0.000 1.284 48 W CB -0.567 28.753 29.460 -0.234 0.000 1.145 48 W HN 0.182 nan 8.180 nan 0.000 0.502 49 F N 0.579 120.590 119.950 0.102 0.000 2.046 49 F HA -0.313 4.214 4.527 0.000 0.000 0.297 49 F C 2.839 178.550 175.800 -0.150 0.000 1.123 49 F CA 2.439 60.415 58.000 -0.039 0.000 1.199 49 F CB -1.364 37.719 39.000 0.139 0.000 0.972 49 F HN -0.045 nan 8.300 nan 0.000 0.474 50 Q N 0.596 120.469 119.800 0.122 0.000 2.062 50 Q HA -0.292 4.048 4.340 0.000 0.000 0.209 50 Q C 1.995 177.956 176.000 -0.065 0.000 0.996 50 Q CA 2.248 58.073 55.803 0.036 0.000 0.859 50 Q CB -0.238 28.526 28.738 0.044 0.000 0.920 50 Q HN 0.315 nan 8.270 nan 0.000 0.415 51 N N -0.090 118.517 118.700 -0.154 0.000 2.069 51 N HA -0.183 4.557 4.740 0.000 0.000 0.191 51 N C 1.773 177.089 175.510 -0.322 0.000 1.031 51 N CA 1.505 54.419 53.050 -0.227 0.000 0.852 51 N CB -0.491 37.829 38.487 -0.279 0.000 1.018 51 N HN 0.270 nan 8.380 nan 0.000 0.423 52 Q N 0.966 120.404 119.800 -0.604 0.000 2.045 52 Q HA -0.025 4.315 4.340 0.000 0.000 0.206 52 Q C 2.095 178.049 176.000 -0.077 0.000 0.991 52 Q CA 1.425 56.806 55.803 -0.703 0.000 0.851 52 Q CB -0.362 27.341 28.738 -1.725 0.000 0.911 52 Q HN 0.373 nan 8.270 nan 0.000 0.418 53 R N -0.915 119.612 120.500 0.045 0.000 2.120 53 R HA -0.039 4.301 4.340 0.000 0.000 0.234 53 R C 1.868 178.258 176.300 0.151 0.000 1.123 53 R CA 1.096 57.346 56.100 0.251 0.000 0.975 53 R CB -0.138 30.233 30.300 0.118 0.000 0.866 53 R HN 0.264 nan 8.270 nan 0.000 0.446 54 M N 0.327 119.948 119.600 0.034 0.000 2.476 54 M HA -0.059 4.421 4.480 0.000 0.000 0.262 54 M C 1.531 177.809 176.300 -0.037 0.000 1.079 54 M CA 1.323 56.622 55.300 -0.001 0.000 1.104 54 M CB -0.267 32.318 32.600 -0.026 0.000 1.409 54 M HN 0.010 nan 8.290 nan 0.000 0.467 55 K N -0.683 119.686 120.400 -0.052 0.000 2.155 55 K HA -0.012 4.309 4.320 0.000 0.000 0.203 55 K C 0.126 176.600 176.600 -0.211 0.000 1.052 55 K CA 0.527 56.741 56.287 -0.122 0.000 0.948 55 K CB 0.276 32.699 32.500 -0.129 0.000 0.728 55 K HN 0.290 nan 8.250 nan 0.000 0.448 56 C N 0.809 119.953 119.300 -0.260 0.000 2.397 56 C HA 0.314 4.774 4.460 0.000 0.000 0.325 56 C C 1.004 175.854 174.990 -0.234 0.000 1.201 56 C CA -1.394 57.359 59.018 -0.441 0.000 1.377 56 C CB 1.590 28.641 27.740 -1.147 0.000 2.038 56 C HN 0.326 nan 8.230 nan 0.000 0.457 57 K N 1.697 121.996 120.400 -0.169 0.000 2.077 57 K HA -0.254 4.066 4.320 0.000 0.000 0.213 57 K C 2.150 178.724 176.600 -0.044 0.000 1.051 57 K CA 2.156 58.397 56.287 -0.076 0.000 0.929 57 K CB -0.080 32.378 32.500 -0.071 0.000 0.715 57 K HN 0.768 nan 8.250 nan 0.000 0.451 58 R N -0.249 120.178 120.500 -0.122 0.000 2.241 58 R HA -0.123 4.217 4.340 0.000 0.000 0.224 58 R C 1.091 177.491 176.300 0.166 0.000 1.101 58 R CA 1.242 57.322 56.100 -0.033 0.000 0.995 58 R CB -0.265 29.976 30.300 -0.099 0.000 0.870 58 R HN 0.268 nan 8.270 nan 0.000 0.463 59 W N 2.306 123.627 121.300 0.034 0.000 3.290 59 W HA 0.175 4.835 4.660 0.000 0.000 0.287 59 W C 0.696 177.262 176.519 0.078 0.000 1.288 59 W CA -0.410 56.955 57.345 0.033 0.000 1.725 59 W CB -0.220 29.261 29.460 0.036 0.000 1.103 59 W HN 0.347 nan 8.180 nan 0.000 0.670 60 Q N 0.000 119.976 119.800 0.293 0.000 2.315 60 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 60 Q CA 0.000 55.973 55.803 0.284 0.000 1.022 60 Q CB 0.000 28.856 28.738 0.197 0.000 1.108 60 Q HN 0.000 nan 8.270 nan 0.000 0.481