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 2eij_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.581 177.584 -0.005 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 6 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 7 P HA 0.348 nan 4.420 nan 0.000 0.263 7 P C -0.752 176.528 177.300 -0.033 0.000 1.195 7 P CA 0.365 63.446 63.100 -0.032 0.000 0.762 7 P CB 0.689 32.350 31.700 -0.065 0.000 0.799 8 D N 1.659 122.053 120.400 -0.010 0.000 2.507 8 D HA 0.010 4.650 4.640 -0.000 0.000 0.280 8 D C 1.043 177.319 176.300 -0.040 0.000 1.219 8 D CA -0.764 53.236 54.000 0.001 0.000 1.085 8 D CB -0.146 40.678 40.800 0.041 0.000 1.134 8 D HN 0.263 nan 8.370 nan 0.000 0.583 9 F N 0.162 119.988 119.950 -0.206 0.000 2.120 9 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 9 F C 2.310 178.012 175.800 -0.163 0.000 1.095 9 F CA 1.848 59.746 58.000 -0.169 0.000 1.249 9 F CB -0.073 38.760 39.000 -0.277 0.000 0.995 9 F HN 0.271 nan 8.300 nan 0.000 0.480 10 H N -0.257 118.990 119.070 0.296 0.000 2.389 10 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 10 H C 1.809 177.148 175.328 0.020 0.000 1.081 10 H CA 1.496 57.654 56.048 0.183 0.000 1.345 10 H CB -0.759 29.108 29.762 0.175 0.000 1.393 10 H HN 0.360 nan 8.280 nan 0.000 0.520 11 D N 1.264 121.692 120.400 0.048 0.000 2.117 11 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 11 D C 2.072 178.279 176.300 -0.155 0.000 0.982 11 D CA 0.827 54.808 54.000 -0.031 0.000 0.828 11 D CB 0.033 40.811 40.800 -0.038 0.000 0.967 11 D HN 0.364 nan 8.370 nan 0.000 0.464 12 K N -0.311 119.897 120.400 -0.321 0.000 2.025 12 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 12 K C 1.583 177.757 176.600 -0.710 0.000 1.049 12 K CA 1.079 56.989 56.287 -0.627 0.000 0.933 12 K CB -0.034 31.828 32.500 -1.063 0.000 0.714 12 K HN 0.227 nan 8.250 nan 0.000 0.438 13 Y N -0.843 119.243 120.300 -0.356 0.000 2.445 13 Y HA 0.252 4.802 4.550 -0.000 0.000 0.247 13 Y C 2.041 177.848 175.900 -0.155 0.000 1.129 13 Y CA -0.231 57.659 58.100 -0.350 0.000 1.251 13 Y CB -0.276 37.753 38.460 -0.718 0.000 1.176 13 Y HN 0.057 nan 8.280 nan 0.000 0.522 14 G N 1.547 110.389 108.800 0.070 0.000 2.599 14 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 14 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 14 G C 1.621 176.580 174.900 0.099 0.000 1.193 14 G CA 1.623 46.812 45.100 0.147 0.000 0.778 14 G HN 0.357 nan 8.290 nan 0.000 0.589 15 N N 1.392 120.125 118.700 0.056 0.000 2.094 15 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 15 N C 2.524 178.064 175.510 0.050 0.000 1.023 15 N CA 1.458 54.533 53.050 0.043 0.000 0.857 15 N CB -0.374 38.125 38.487 0.020 0.000 1.013 15 N HN 0.389 nan 8.380 nan 0.000 0.426 16 A N 1.280 124.133 122.820 0.056 0.000 1.873 16 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 16 A C 2.616 180.240 177.584 0.066 0.000 1.186 16 A CA 1.105 53.177 52.037 0.058 0.000 0.616 16 A CB -0.821 18.221 19.000 0.070 0.000 0.823 16 A HN 0.092 nan 8.150 nan 0.000 0.442 17 V N -0.166 119.801 119.914 0.088 0.000 2.332 17 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 17 V C 2.514 178.664 176.094 0.093 0.000 1.055 17 V CA 2.035 64.394 62.300 0.099 0.000 1.038 17 V CB -0.776 31.144 31.823 0.161 0.000 0.651 17 V HN 0.587 nan 8.190 nan 0.000 0.450 18 L N 0.641 121.918 121.223 0.090 0.000 2.027 18 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 18 L C 2.450 179.362 176.870 0.071 0.000 1.074 18 L CA 2.401 57.288 54.840 0.077 0.000 0.745 18 L CB -1.025 41.073 42.059 0.065 0.000 0.898 18 L HN 0.213 nan 8.230 nan 0.000 0.433 19 A N -0.777 122.080 122.820 0.063 0.000 1.858 19 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 19 A C 2.414 180.042 177.584 0.073 0.000 1.190 19 A CA 2.376 54.448 52.037 0.059 0.000 0.617 19 A CB -1.228 17.800 19.000 0.047 0.000 0.827 19 A HN 0.642 nan 8.150 nan 0.000 0.443 20 S N -0.569 115.174 115.700 0.071 0.000 2.428 20 S HA 0.087 4.557 4.470 -0.000 0.000 0.230 20 S C 1.945 176.623 174.600 0.129 0.000 1.014 20 S CA 1.048 59.299 58.200 0.084 0.000 0.957 20 S CB -0.843 62.385 63.200 0.047 0.000 0.784 20 S HN 0.680 nan 8.310 nan 0.000 0.499 21 G N 1.816 110.687 108.800 0.119 0.000 2.414 21 G HA2 0.091 4.051 3.960 -0.000 0.000 0.215 21 G HA3 0.091 4.051 3.960 -0.000 0.000 0.215 21 G C 1.676 176.693 174.900 0.194 0.000 1.188 21 G CA 0.687 45.885 45.100 0.162 0.000 0.783 21 G HN 0.714 nan 8.290 nan 0.000 0.537 22 A N 0.173 123.072 122.820 0.131 0.000 1.902 22 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 22 A C 2.520 180.174 177.584 0.117 0.000 1.181 22 A CA 2.480 54.580 52.037 0.105 0.000 0.623 22 A CB -0.929 18.112 19.000 0.068 0.000 0.818 22 A HN 0.302 nan 8.150 nan 0.000 0.443 23 T N -0.909 113.723 114.554 0.131 0.000 2.777 23 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 23 T C 1.613 176.416 174.700 0.172 0.000 1.040 23 T CA 1.522 63.698 62.100 0.127 0.000 1.141 23 T CB -0.374 68.562 68.868 0.114 0.000 0.868 23 T HN 0.498 nan 8.240 nan 0.000 0.444 24 F N 1.165 121.154 119.950 0.065 0.000 2.102 24 F HA -0.128 4.399 4.527 0.000 0.000 0.298 24 F C 2.612 178.485 175.800 0.122 0.000 1.105 24 F CA 0.660 58.704 58.000 0.073 0.000 1.239 24 F CB -0.980 38.058 39.000 0.063 0.000 0.991 24 F HN 0.218 nan 8.300 nan 0.000 0.474 25 C N -0.097 119.258 119.300 0.093 0.000 2.413 25 C HA -0.159 4.301 4.460 -0.000 0.000 0.278 25 C C 2.796 177.862 174.990 0.127 0.000 1.224 25 C CA 1.659 60.729 59.018 0.087 0.000 1.732 25 C CB -1.297 26.534 27.740 0.152 0.000 2.050 25 C HN 0.400 nan 8.230 nan 0.000 0.463 26 V N 1.592 121.557 119.914 0.086 0.000 2.332 26 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 26 V C 2.824 178.973 176.094 0.091 0.000 1.055 26 V CA 2.297 64.648 62.300 0.086 0.000 1.038 26 V CB -1.379 30.477 31.823 0.054 0.000 0.651 26 V HN 0.721 nan 8.190 nan 0.000 0.450 27 A N -0.467 122.376 122.820 0.038 0.000 1.858 27 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 27 A C 2.467 180.052 177.584 0.003 0.000 1.190 27 A CA 2.119 54.169 52.037 0.022 0.000 0.617 27 A CB -0.882 18.121 19.000 0.005 0.000 0.827 27 A HN 0.342 nan 8.150 nan 0.000 0.443 28 V N -1.719 118.108 119.914 -0.146 0.000 2.515 28 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 28 V C 2.086 178.124 176.094 -0.094 0.000 1.058 28 V CA 1.931 64.113 62.300 -0.198 0.000 1.064 28 V CB -0.603 30.903 31.823 -0.529 0.000 0.675 28 V HN 0.735 nan 8.190 nan 0.000 0.461 29 W N -0.538 120.726 121.300 -0.061 0.000 2.409 29 W HA -0.034 4.626 4.660 -0.000 0.000 0.299 29 W C 2.460 179.007 176.519 0.046 0.000 1.203 29 W CA 1.793 59.141 57.345 0.005 0.000 1.298 29 W CB -0.602 28.851 29.460 -0.011 0.000 1.127 29 W HN 0.031 nan 8.180 nan 0.000 0.528 30 V N -0.379 119.676 119.914 0.236 0.000 2.407 30 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 30 V C 1.813 177.994 176.094 0.144 0.000 1.055 30 V CA 2.031 64.428 62.300 0.161 0.000 1.049 30 V CB -1.139 30.753 31.823 0.116 0.000 0.662 30 V HN 0.271 nan 8.190 nan 0.000 0.455 31 Y N -0.020 120.293 120.300 0.022 0.000 2.145 31 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 31 Y C 2.586 178.486 175.900 0.001 0.000 1.145 31 Y CA 2.333 60.434 58.100 0.001 0.000 1.148 31 Y CB -0.143 38.297 38.460 -0.033 0.000 0.981 31 Y HN 0.160 nan 8.280 nan 0.000 0.507 32 M N 0.020 119.634 119.600 0.024 0.000 2.149 32 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 32 M C 2.108 178.402 176.300 -0.010 0.000 1.064 32 M CA 2.157 57.407 55.300 -0.083 0.000 1.102 32 M CB -0.449 32.056 32.600 -0.159 0.000 1.369 32 M HN 0.444 nan 8.290 nan 0.000 0.408 33 A N -0.462 122.448 122.820 0.149 0.000 2.014 33 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 33 A C 1.908 179.678 177.584 0.310 0.000 1.163 33 A CA 1.955 54.223 52.037 0.384 0.000 0.652 33 A CB -0.724 18.475 19.000 0.332 0.000 0.808 33 A HN 0.715 nan 8.150 nan 0.000 0.449 34 T N -5.667 108.936 114.554 0.082 0.000 3.004 34 T HA 0.181 4.531 4.350 -0.000 0.000 0.266 34 T C 1.042 175.690 174.700 -0.088 0.000 0.986 34 T CA 0.055 62.176 62.100 0.035 0.000 0.902 34 T CB 0.300 69.185 68.868 0.027 0.000 1.118 34 T HN 0.246 nan 8.240 nan 0.000 0.522 35 Q N 0.936 120.570 119.800 -0.277 0.000 2.189 35 Q HA 0.417 4.757 4.340 -0.000 0.000 0.223 35 Q C 1.409 177.178 176.000 -0.384 0.000 0.828 35 Q CA 0.178 55.745 55.803 -0.393 0.000 0.967 35 Q CB 0.974 29.277 28.738 -0.724 0.000 1.139 35 Q HN 0.840 nan 8.270 nan 0.000 0.497 36 I N -4.518 115.867 120.570 -0.309 0.000 4.009 36 I HA 0.528 4.698 4.170 -0.000 0.000 0.331 36 I C 0.757 176.792 176.117 -0.136 0.000 1.462 36 I CA 0.104 61.277 61.300 -0.211 0.000 1.117 36 I CB 0.564 38.444 38.000 -0.200 0.000 1.091 36 I HN 0.047 nan 8.210 nan 0.000 0.410 37 G N 2.315 111.045 108.800 -0.117 0.000 2.132 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.228 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.228 37 G C 0.019 174.838 174.900 -0.134 0.000 1.000 37 G CA -0.127 44.915 45.100 -0.097 0.000 0.693 37 G HN 0.463 nan 8.290 nan 0.000 0.515 38 I N 0.810 121.267 120.570 -0.188 0.000 2.533 38 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 38 I C 0.663 176.558 176.117 -0.370 0.000 1.109 38 I CA -0.200 60.889 61.300 -0.351 0.000 1.412 38 I CB 1.009 38.676 38.000 -0.555 0.000 1.396 38 I HN 0.167 nan 8.210 nan 0.000 0.543 39 E N 6.117 126.122 120.200 -0.326 0.000 2.044 39 E HA 0.099 4.449 4.350 -0.000 0.000 0.282 39 E C -0.243 176.215 176.600 -0.235 0.000 1.031 39 E CA -0.108 56.177 56.400 -0.191 0.000 0.824 39 E CB 0.418 30.056 29.700 -0.103 0.000 1.076 39 E HN 0.383 nan 8.360 nan 0.000 0.395 40 W N 3.160 124.455 121.300 -0.009 0.000 2.770 40 W HA 0.104 4.764 4.660 0.000 0.000 0.256 40 W C 0.498 177.015 176.519 -0.003 0.000 1.291 40 W CA 0.051 57.394 57.345 -0.003 0.000 1.396 40 W CB 0.043 29.503 29.460 0.001 0.000 1.114 40 W HN 0.610 nan 8.180 nan 0.000 0.637 41 N N 0.670 119.476 118.700 0.176 0.000 2.671 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.261 41 N C -2.147 173.429 175.510 0.110 0.000 1.053 41 N CA 0.565 53.678 53.050 0.105 0.000 0.732 41 N CB -0.669 37.853 38.487 0.059 0.000 0.887 41 N HN 0.045 nan 8.380 nan 0.000 0.546 42 P HA 0.151 nan 4.420 nan 0.000 0.275 42 P C -0.175 177.150 177.300 0.043 0.000 1.266 42 P CA -0.499 62.644 63.100 0.072 0.000 0.793 42 P CB 0.676 32.409 31.700 0.055 0.000 1.074 43 S N 0.275 115.991 115.700 0.026 0.000 2.549 43 S HA 0.096 4.566 4.470 -0.000 0.000 0.286 43 S C -1.471 173.138 174.600 0.014 0.000 1.314 43 S CA -0.885 57.324 58.200 0.016 0.000 1.062 43 S CB -0.361 62.844 63.200 0.009 0.000 0.865 43 S HN 0.223 nan 8.310 nan 0.000 0.498 44 P HA 0.019 nan 4.420 nan 0.000 0.223 44 P C -0.199 177.106 177.300 0.009 0.000 1.151 44 P CA 0.228 63.335 63.100 0.011 0.000 0.787 44 P CB -0.022 31.682 31.700 0.007 0.000 0.788 45 V N 0.753 120.671 119.914 0.007 0.000 2.506 45 V HA 0.094 4.214 4.120 -0.000 0.000 0.296 45 V C 1.811 177.908 176.094 0.005 0.000 1.004 45 V CA 1.759 64.062 62.300 0.005 0.000 1.150 45 V CB -0.995 30.829 31.823 0.003 0.000 0.911 45 V HN 0.575 nan 8.190 nan 0.000 0.476 46 G N 4.990 113.793 108.800 0.006 0.000 2.184 46 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 46 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 46 G C 0.898 175.802 174.900 0.006 0.000 0.975 46 G CA 0.981 46.084 45.100 0.005 0.000 0.642 46 G HN 0.940 nan 8.290 nan 0.000 0.536 47 R N -1.369 119.136 120.500 0.009 0.000 2.383 47 R HA 0.585 4.925 4.340 -0.000 0.000 0.205 47 R C 0.584 176.893 176.300 0.014 0.000 0.875 47 R CA 0.473 56.579 56.100 0.011 0.000 1.039 47 R CB 0.381 30.688 30.300 0.011 0.000 1.267 47 R HN 0.357 nan 8.270 nan 0.000 0.635 48 V N 2.203 122.126 119.914 0.015 0.000 2.481 48 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 48 V C -0.401 175.705 176.094 0.020 0.000 1.042 48 V CA -0.541 61.770 62.300 0.018 0.000 0.928 48 V CB 1.755 33.589 31.823 0.018 0.000 0.986 48 V HN 0.258 nan 8.190 nan 0.000 0.462 49 T N 6.282 120.849 114.554 0.023 0.000 2.738 49 T HA 0.365 4.715 4.350 -0.000 0.000 0.298 49 T C -2.296 172.425 174.700 0.035 0.000 0.962 49 T CA -0.821 61.294 62.100 0.026 0.000 0.972 49 T CB 0.892 69.774 68.868 0.023 0.000 0.928 49 T HN 0.507 nan 8.240 nan 0.000 0.474 50 P HA 0.179 nan 4.420 nan 0.000 0.263 50 P C -0.370 176.974 177.300 0.073 0.000 1.195 50 P CA -0.137 63.000 63.100 0.061 0.000 0.762 50 P CB 0.467 32.205 31.700 0.064 0.000 0.799 51 K N 2.405 122.861 120.400 0.094 0.000 2.259 51 K HA 0.206 4.526 4.320 -0.000 0.000 0.252 51 K C -0.187 176.499 176.600 0.142 0.000 0.936 51 K CA -0.726 55.616 56.287 0.091 0.000 0.810 51 K CB 1.116 33.660 32.500 0.072 0.000 1.143 51 K HN 0.293 nan 8.250 nan 0.000 0.427 52 E N 3.852 124.099 120.200 0.079 0.000 2.529 52 E HA -0.130 4.220 4.350 -0.000 0.000 0.259 52 E C 0.199 176.837 176.600 0.063 0.000 0.966 52 E CA 0.528 56.936 56.400 0.014 0.000 0.937 52 E CB 0.300 29.959 29.700 -0.069 0.000 0.923 52 E HN 0.750 nan 8.360 nan 0.000 0.468 53 W N 3.534 124.835 121.300 0.001 0.000 2.904 53 W HA 0.209 4.869 4.660 -0.000 0.000 0.265 53 W C 0.773 177.293 176.519 0.001 0.000 1.138 53 W CA -0.473 56.873 57.345 0.001 0.000 1.455 53 W CB 0.025 29.486 29.460 0.002 0.000 0.924 53 W HN 0.267 nan 8.180 nan 0.000 0.619 54 R N 0.000 119.856 120.500 -1.074 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.559 56.100 -0.902 0.000 0.921 54 R CB 0.000 29.538 30.300 -1.270 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535