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 1jen_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRXXX XXXXGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.714 177.584 0.217 0.000 1.274 4 A CA 0.000 52.113 52.037 0.126 0.000 0.836 4 A CB 0.000 19.063 19.000 0.105 0.000 0.831 5 H N -1.872 117.261 119.070 0.105 0.000 2.827 5 H HA 0.424 4.981 4.556 0.001 0.000 0.260 5 H C -2.188 173.265 175.328 0.209 0.000 1.224 5 H CA -0.434 55.689 56.048 0.126 0.000 1.737 5 H CB -0.305 29.503 29.762 0.076 0.000 1.891 5 H HN 0.994 nan 8.280 nan 0.000 0.491 6 F N 6.133 125.794 119.950 -0.481 0.000 2.596 6 F HA 0.651 5.179 4.527 0.001 0.000 0.311 6 F C -2.294 173.318 175.800 -0.314 0.000 1.116 6 F CA -0.854 56.949 58.000 -0.329 0.000 0.957 6 F CB 1.334 40.254 39.000 -0.132 0.000 1.250 6 F HN 0.484 nan 8.300 nan 0.000 0.444 7 F N 4.547 123.602 119.950 -1.492 0.000 2.561 7 F HA 0.461 4.988 4.527 0.001 0.000 0.313 7 F C -1.027 174.070 175.800 -1.172 0.000 1.126 7 F CA -0.629 56.772 58.000 -0.999 0.000 0.918 7 F CB 1.596 40.299 39.000 -0.495 0.000 1.199 7 F HN 0.508 nan 8.300 nan 0.000 0.444 8 E N 3.283 122.660 120.200 -1.371 0.000 1.941 8 E HA 0.340 4.691 4.350 0.002 0.000 0.275 8 E C 0.909 177.125 176.600 -0.639 0.000 1.113 8 E CA 0.307 56.269 56.400 -0.729 0.000 0.878 8 E CB 0.869 30.377 29.700 -0.320 0.000 1.070 8 E HN 0.788 nan 8.360 nan 0.000 0.399 9 G N 3.272 111.920 108.800 -0.252 0.000 2.448 9 G HA2 -0.142 3.820 3.960 0.002 0.000 0.218 9 G HA3 -0.142 3.820 3.960 0.002 0.000 0.218 9 G C 0.567 175.446 174.900 -0.035 0.000 1.135 9 G CA 0.226 45.314 45.100 -0.021 0.000 0.784 9 G HN 0.512 nan 8.290 nan 0.000 0.543 10 T N 2.098 116.621 114.554 -0.052 0.000 2.822 10 T HA 0.228 4.579 4.350 0.002 0.000 0.288 10 T C 0.101 174.779 174.700 -0.036 0.000 0.991 10 T CA 0.439 62.523 62.100 -0.026 0.000 1.176 10 T CB 0.863 69.724 68.868 -0.011 0.000 0.951 10 T HN 0.378 nan 8.240 nan 0.000 0.526 11 E N 2.165 122.356 120.200 -0.014 0.000 2.312 11 E HA 0.404 4.755 4.350 0.002 0.000 0.259 11 E C -0.093 176.500 176.600 -0.011 0.000 1.122 11 E CA -0.717 55.676 56.400 -0.012 0.000 0.922 11 E CB 0.946 30.648 29.700 0.002 0.000 1.109 11 E HN 0.419 nan 8.360 nan 0.000 0.442 12 K N 1.155 121.549 120.400 -0.010 0.000 2.274 12 K HA 0.444 4.765 4.320 0.002 0.000 0.262 12 K C -1.348 175.250 176.600 -0.003 0.000 0.961 12 K CA -0.814 55.469 56.287 -0.006 0.000 0.833 12 K CB 1.284 33.780 32.500 -0.007 0.000 1.102 12 K HN 0.192 nan 8.250 nan 0.000 0.436 13 L N 4.277 125.500 121.223 -0.000 0.000 2.362 13 L HA 0.525 4.866 4.340 0.002 0.000 0.275 13 L C -1.816 175.055 176.870 0.001 0.000 0.998 13 L CA -0.887 53.953 54.840 -0.000 0.000 0.820 13 L CB 1.454 43.515 42.059 0.004 0.000 1.270 13 L HN 0.536 nan 8.230 nan 0.000 0.415 14 L N 4.540 125.761 121.223 -0.004 0.000 2.356 14 L HA 0.629 4.970 4.340 0.002 0.000 0.277 14 L C -1.005 175.857 176.870 -0.013 0.000 0.996 14 L CA 0.029 54.867 54.840 -0.003 0.000 0.822 14 L CB 1.652 43.712 42.059 0.002 0.000 1.256 14 L HN 0.806 nan 8.230 nan 0.000 0.413 15 E N 4.049 124.245 120.200 -0.006 0.000 2.241 15 E HA 0.672 5.023 4.350 0.002 0.000 0.263 15 E C -1.983 174.604 176.600 -0.022 0.000 0.882 15 E CA -0.629 55.759 56.400 -0.021 0.000 0.769 15 E CB 1.828 31.547 29.700 0.032 0.000 1.185 15 E HN 0.467 nan 8.360 nan 0.000 0.415 16 V N 4.139 123.983 119.914 -0.117 0.000 2.638 16 V HA 0.455 4.576 4.120 0.002 0.000 0.306 16 V C -1.192 174.724 176.094 -0.297 0.000 1.052 16 V CA -0.821 61.353 62.300 -0.210 0.000 0.885 16 V CB 1.348 32.929 31.823 -0.403 0.000 0.999 16 V HN 0.656 nan 8.190 nan 0.000 0.424 17 W N 3.664 124.799 121.300 -0.275 0.000 2.417 17 W HA 0.755 5.416 4.660 0.002 0.000 0.315 17 W C -0.447 175.939 176.519 -0.221 0.000 1.045 17 W CA -0.424 56.842 57.345 -0.131 0.000 1.221 17 W CB 1.271 30.697 29.460 -0.057 0.000 1.309 17 W HN 0.375 nan 8.180 nan 0.000 0.453 18 F N 2.120 122.192 119.950 0.203 0.000 2.411 18 F HA 0.687 5.215 4.527 0.002 0.000 0.324 18 F C 0.996 176.878 175.800 0.137 0.000 1.086 18 F CA -0.313 57.769 58.000 0.138 0.000 1.028 18 F CB 1.561 40.612 39.000 0.084 0.000 1.284 18 F HN 0.290 nan 8.300 nan 0.000 0.501 19 S N 0.075 115.970 115.700 0.324 0.000 2.727 19 S HA 0.728 5.199 4.470 0.002 0.000 0.278 19 S C -1.089 173.604 174.600 0.154 0.000 1.186 19 S CA -1.342 56.975 58.200 0.196 0.000 0.836 19 S CB 2.272 65.556 63.200 0.139 0.000 1.186 19 S HN 0.588 nan 8.310 nan 0.000 0.499 29 S N -1.132 114.552 115.700 -0.026 0.000 2.461 29 S HA 0.318 4.790 4.470 0.002 0.000 0.228 29 S C 2.018 176.615 174.600 -0.005 0.000 1.005 29 S CA 1.334 59.525 58.200 -0.015 0.000 0.942 29 S CB -0.113 63.076 63.200 -0.018 0.000 0.776 29 S HN 2.796 nan 8.310 nan 0.000 0.514 30 G N 0.769 109.564 108.800 -0.009 0.000 2.160 30 G HA2 -0.206 3.755 3.960 0.002 0.000 0.251 30 G HA3 -0.206 3.755 3.960 0.002 0.000 0.251 30 G C -0.343 174.566 174.900 0.017 0.000 1.008 30 G CA 0.360 45.465 45.100 0.009 0.000 0.724 30 G HN 0.684 nan 8.290 nan 0.000 0.514 31 D N -0.781 119.620 120.400 0.002 0.000 2.763 31 D HA 0.326 4.967 4.640 0.002 0.000 0.235 31 D C 1.493 177.797 176.300 0.007 0.000 1.334 31 D CA -0.699 53.311 54.000 0.017 0.000 0.950 31 D CB 1.017 41.832 40.800 0.024 0.000 1.433 31 D HN -0.022 nan 8.370 nan 0.000 0.580 32 L N 2.714 123.950 121.223 0.022 0.000 2.265 32 L HA -0.058 4.283 4.340 0.002 0.000 0.215 32 L C 2.116 179.071 176.870 0.142 0.000 1.117 32 L CA 0.851 55.722 54.840 0.052 0.000 0.782 32 L CB -0.050 42.065 42.059 0.094 0.000 0.914 32 L HN 0.210 nan 8.230 nan 0.000 0.441 33 R N -1.013 119.560 120.500 0.122 0.000 2.339 33 R HA -0.042 4.299 4.340 0.002 0.000 0.199 33 R C 1.822 178.195 176.300 0.120 0.000 1.018 33 R CA 0.705 56.900 56.100 0.158 0.000 1.036 33 R CB -0.283 30.082 30.300 0.110 0.000 0.899 33 R HN 0.238 nan 8.270 nan 0.000 0.473 34 T N 0.900 115.489 114.554 0.058 0.000 3.043 34 T HA 0.118 4.469 4.350 0.002 0.000 0.263 34 T C 0.850 175.531 174.700 -0.031 0.000 1.094 34 T CA 0.327 62.433 62.100 0.010 0.000 1.127 34 T CB 0.083 68.939 68.868 -0.021 0.000 0.905 34 T HN 0.097 nan 8.240 nan 0.000 0.490 35 I N 3.281 123.813 120.570 -0.064 0.000 2.662 35 I HA 0.087 4.258 4.170 0.002 0.000 0.285 35 I C -2.244 173.744 176.117 -0.216 0.000 1.161 35 I CA -1.833 59.303 61.300 -0.273 0.000 1.415 35 I CB 0.268 37.908 38.000 -0.599 0.000 1.385 35 I HN -0.049 nan 8.210 nan 0.000 0.552 36 P HA 0.042 nan 4.420 nan 0.000 0.269 36 P C 0.410 177.670 177.300 -0.066 0.000 1.209 36 P CA -0.403 62.640 63.100 -0.094 0.000 0.776 36 P CB 0.629 32.269 31.700 -0.099 0.000 0.876 37 R N 3.155 123.735 120.500 0.134 0.000 2.103 37 R HA -0.193 4.148 4.340 0.002 0.000 0.242 37 R C 1.936 178.322 176.300 0.145 0.000 1.142 37 R CA 2.654 58.911 56.100 0.262 0.000 0.960 37 R CB -1.496 28.936 30.300 0.219 0.000 0.858 37 R HN 0.532 nan 8.270 nan 0.000 0.439 38 S N -0.169 115.559 115.700 0.048 0.000 2.399 38 S HA -0.107 4.364 4.470 0.002 0.000 0.231 38 S C 1.609 176.192 174.600 -0.029 0.000 1.022 38 S CA 1.090 59.300 58.200 0.016 0.000 0.983 38 S CB -0.274 62.923 63.200 -0.005 0.000 0.803 38 S HN 0.388 nan 8.310 nan 0.000 0.480 39 E N 0.634 120.758 120.200 -0.126 0.000 2.152 39 E HA -0.025 4.326 4.350 0.002 0.000 0.192 39 E C 1.593 178.085 176.600 -0.180 0.000 0.983 39 E CA 0.751 57.019 56.400 -0.221 0.000 0.818 39 E CB -0.362 29.101 29.700 -0.395 0.000 0.758 39 E HN 0.812 nan 8.360 nan 0.000 0.467 40 W N 1.656 122.916 121.300 -0.066 0.000 2.388 40 W HA -0.127 4.534 4.660 0.002 0.000 0.294 40 W C 1.936 178.405 176.519 -0.084 0.000 1.212 40 W CA 0.347 57.626 57.345 -0.110 0.000 1.271 40 W CB 0.015 29.359 29.460 -0.193 0.000 1.126 40 W HN 0.005 nan 8.180 nan 0.000 0.535 41 D N 0.450 120.954 120.400 0.174 0.000 2.117 41 D HA -0.180 4.461 4.640 0.002 0.000 0.197 41 D C 2.008 178.347 176.300 0.064 0.000 0.987 41 D CA 1.462 55.522 54.000 0.100 0.000 0.829 41 D CB -0.589 40.257 40.800 0.077 0.000 0.961 41 D HN 0.190 nan 8.370 nan 0.000 0.460 42 I N 0.589 121.183 120.570 0.039 0.000 2.202 42 I HA -0.215 3.956 4.170 0.002 0.000 0.242 42 I C 2.587 178.721 176.117 0.029 0.000 1.091 42 I CA 0.523 61.833 61.300 0.018 0.000 1.368 42 I CB -0.185 37.807 38.000 -0.013 0.000 1.058 42 I HN -0.016 nan 8.210 nan 0.000 0.410 43 L N 0.282 121.531 121.223 0.043 0.000 2.012 43 L HA -0.254 4.087 4.340 0.002 0.000 0.210 43 L C 2.402 179.315 176.870 0.073 0.000 1.073 43 L CA 1.579 56.458 54.840 0.065 0.000 0.748 43 L CB -0.134 41.998 42.059 0.122 0.000 0.891 43 L HN 0.152 nan 8.230 nan 0.000 0.431 44 L N -0.031 121.242 121.223 0.083 0.000 2.093 44 L HA -0.176 4.166 4.340 0.002 0.000 0.208 44 L C 2.540 179.435 176.870 0.040 0.000 1.085 44 L CA 1.621 56.493 54.840 0.053 0.000 0.755 44 L CB -1.194 40.889 42.059 0.040 0.000 0.904 44 L HN 0.268 nan 8.230 nan 0.000 0.435 45 K N 0.113 120.537 120.400 0.040 0.000 2.097 45 K HA -0.153 4.169 4.320 0.002 0.000 0.206 45 K C 1.545 178.162 176.600 0.028 0.000 1.049 45 K CA 1.140 57.446 56.287 0.032 0.000 0.933 45 K CB -0.194 32.323 32.500 0.028 0.000 0.717 45 K HN 0.207 nan 8.250 nan 0.000 0.442 46 D N -0.474 119.943 120.400 0.027 0.000 2.351 46 D HA -0.090 4.551 4.640 0.002 0.000 0.216 46 D C 0.763 177.077 176.300 0.024 0.000 0.968 46 D CA 1.146 55.160 54.000 0.023 0.000 0.899 46 D CB 0.282 41.094 40.800 0.020 0.000 0.907 46 D HN 0.228 nan 8.370 nan 0.000 0.514 47 V N -2.792 117.138 119.914 0.028 0.000 2.988 47 V HA 0.243 4.364 4.120 0.002 0.000 0.356 47 V C -0.022 176.090 176.094 0.029 0.000 1.380 47 V CA -0.560 61.756 62.300 0.027 0.000 1.184 47 V CB -0.445 31.394 31.823 0.027 0.000 1.204 47 V HN -0.038 nan 8.190 nan 0.000 0.530 48 Q N -0.651 119.166 119.800 0.030 0.000 2.453 48 Q HA -0.216 4.125 4.340 0.002 0.000 0.330 48 Q C -0.168 175.854 176.000 0.037 0.000 1.417 48 Q CA 0.927 56.749 55.803 0.033 0.000 0.902 48 Q CB -1.701 27.058 28.738 0.035 0.000 1.154 48 Q HN 0.845 nan 8.270 nan 0.000 0.395 49 C N 0.299 119.619 119.300 0.033 0.000 3.173 49 C HA 0.865 5.326 4.460 0.002 0.000 0.310 49 C C -0.719 174.289 174.990 0.030 0.000 1.306 49 C CA 0.512 59.549 59.018 0.033 0.000 1.426 49 C CB 2.407 30.164 27.740 0.028 0.000 1.800 49 C HN 0.673 nan 8.230 nan 0.000 0.470 50 S N 2.582 118.299 115.700 0.028 0.000 2.570 50 S HA 0.688 5.159 4.470 0.002 0.000 0.270 50 S C -1.225 173.395 174.600 0.033 0.000 1.149 50 S CA -0.664 57.555 58.200 0.031 0.000 0.837 50 S CB 0.744 63.964 63.200 0.033 0.000 1.124 50 S HN 0.765 nan 8.310 nan 0.000 0.465 51 I N 2.065 122.663 120.570 0.047 0.000 2.416 51 I HA 0.279 4.450 4.170 0.002 0.000 0.288 51 I C 0.700 176.858 176.117 0.068 0.000 1.051 51 I CA -0.339 61.007 61.300 0.077 0.000 1.375 51 I CB 0.653 38.736 38.000 0.138 0.000 1.407 51 I HN 0.694 nan 8.210 nan 0.000 0.516 52 I N 3.209 123.813 120.570 0.058 0.000 3.339 52 I HA 0.047 4.218 4.170 0.002 0.000 0.285 52 I C 0.824 176.958 176.117 0.028 0.000 1.201 52 I CA 0.701 62.022 61.300 0.034 0.000 1.434 52 I CB 0.509 38.520 38.000 0.018 0.000 1.152 52 I HN 0.541 nan 8.210 nan 0.000 0.443 53 S N -0.563 115.156 115.700 0.032 0.000 2.550 53 S HA 0.624 5.095 4.470 0.002 0.000 0.270 53 S C -1.240 173.334 174.600 -0.044 0.000 1.145 53 S CA -0.488 57.709 58.200 -0.005 0.000 0.852 53 S CB 1.851 65.039 63.200 -0.020 0.000 1.119 53 S HN -0.163 nan 8.310 nan 0.000 0.465 54 V N 2.580 122.424 119.914 -0.116 0.000 2.709 54 V HA 0.731 4.853 4.120 0.002 0.000 0.308 54 V C -0.607 175.342 176.094 -0.241 0.000 1.062 54 V CA -0.571 61.547 62.300 -0.302 0.000 0.901 54 V CB 1.936 33.565 31.823 -0.324 0.000 1.003 54 V HN 0.906 nan 8.190 nan 0.000 0.425 55 T N 4.228 118.608 114.554 -0.290 0.000 2.921 55 T HA 0.567 4.919 4.350 0.002 0.000 0.297 55 T C -0.839 173.740 174.700 -0.201 0.000 1.013 55 T CA -0.835 61.154 62.100 -0.185 0.000 0.990 55 T CB 1.725 70.516 68.868 -0.127 0.000 1.023 55 T HN 0.656 nan 8.240 nan 0.000 0.447 56 K N 1.756 122.074 120.400 -0.138 0.000 2.371 56 K HA 0.774 5.095 4.320 0.002 0.000 0.251 56 K C -0.124 176.436 176.600 -0.065 0.000 0.934 56 K CA -0.977 55.245 56.287 -0.109 0.000 0.798 56 K CB 2.145 34.590 32.500 -0.092 0.000 1.204 56 K HN 0.740 nan 8.250 nan 0.000 0.427 57 T N -2.685 111.839 114.554 -0.050 0.000 2.807 57 T HA 0.250 4.601 4.350 0.002 0.000 0.277 57 T C 0.410 175.099 174.700 -0.018 0.000 1.006 57 T CA -0.719 61.363 62.100 -0.030 0.000 1.006 57 T CB 1.042 69.895 68.868 -0.025 0.000 1.274 57 T HN 0.321 nan 8.240 nan 0.000 0.569 58 D N 0.066 120.461 120.400 -0.009 0.000 2.144 58 D HA -0.020 4.621 4.640 0.002 0.000 0.199 58 D C 1.793 178.096 176.300 0.005 0.000 0.984 58 D CA 1.241 55.242 54.000 0.000 0.000 0.834 58 D CB 0.046 40.848 40.800 0.004 0.000 0.955 58 D HN 0.544 nan 8.370 nan 0.000 0.465 59 K N -0.176 120.226 120.400 0.004 0.000 2.186 59 K HA 0.028 4.349 4.320 0.002 0.000 0.202 59 K C 1.041 177.642 176.600 0.002 0.000 1.052 59 K CA 0.446 56.739 56.287 0.009 0.000 0.965 59 K CB 0.358 32.866 32.500 0.014 0.000 0.746 59 K HN 0.336 nan 8.250 nan 0.000 0.457 60 Q N -0.009 119.785 119.800 -0.010 0.000 2.575 60 Q HA 0.336 4.677 4.340 0.002 0.000 0.290 60 Q C -1.744 174.234 176.000 -0.037 0.000 0.963 60 Q CA -0.941 54.851 55.803 -0.018 0.000 0.783 60 Q CB 1.537 30.259 28.738 -0.028 0.000 1.467 60 Q HN -0.113 nan 8.270 nan 0.000 0.402 61 E N 0.231 120.410 120.200 -0.036 0.000 2.187 61 E HA 0.697 5.049 4.350 0.002 0.000 0.268 61 E C -1.359 175.157 176.600 -0.139 0.000 0.896 61 E CA -0.936 55.393 56.400 -0.118 0.000 0.766 61 E CB 2.149 31.794 29.700 -0.091 0.000 1.142 61 E HN 0.617 nan 8.360 nan 0.000 0.408 62 A N 3.135 125.801 122.820 -0.258 0.000 2.330 62 A HA 0.639 4.960 4.320 0.002 0.000 0.327 62 A C -1.548 175.839 177.584 -0.328 0.000 1.155 62 A CA -0.500 51.436 52.037 -0.169 0.000 0.803 62 A CB 0.431 19.366 19.000 -0.108 0.000 1.208 62 A HN 0.562 nan 8.150 nan 0.000 0.477 63 Y N 0.916 121.147 120.300 -0.115 0.000 2.391 63 Y HA 0.485 5.036 4.550 0.002 0.000 0.341 63 Y C -0.071 175.780 175.900 -0.081 0.000 0.965 63 Y CA -0.838 57.198 58.100 -0.107 0.000 1.067 63 Y CB 2.193 40.556 38.460 -0.161 0.000 1.199 63 Y HN 0.383 nan 8.280 nan 0.000 0.450 64 V N 5.453 125.413 119.914 0.076 0.000 2.370 64 V HA 0.382 4.503 4.120 0.002 0.000 0.279 64 V C 0.052 176.175 176.094 0.049 0.000 1.029 64 V CA -0.658 61.666 62.300 0.039 0.000 0.870 64 V CB 0.773 32.602 31.823 0.010 0.000 0.984 64 V HN 0.615 nan 8.190 nan 0.000 0.451 65 L N 3.460 124.703 121.223 0.033 0.000 2.416 65 L HA 0.462 4.803 4.340 0.002 0.000 0.263 65 L C 1.627 178.510 176.870 0.023 0.000 1.065 65 L CA -0.305 54.551 54.840 0.027 0.000 0.798 65 L CB 1.526 43.593 42.059 0.013 0.000 1.267 65 L HN 0.742 nan 8.230 nan 0.000 0.467 66 S N -1.374 114.341 115.700 0.024 0.000 2.371 66 S HA 0.017 4.489 4.470 0.002 0.000 0.221 66 S C 0.504 175.124 174.600 0.034 0.000 1.036 66 S CA 0.307 58.519 58.200 0.020 0.000 0.965 66 S CB 0.138 63.351 63.200 0.022 0.000 0.845 66 S HN 0.714 nan 8.310 nan 0.000 0.475 67 E N 0.000 120.236 120.200 0.060 0.000 2.725 67 E HA 0.000 4.351 4.350 0.002 0.000 0.291 67 E CA 0.000 56.469 56.400 0.116 0.000 0.976 67 E CB 0.000 29.786 29.700 0.143 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440