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 1ovr_1_D DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.240 176.300 -0.100 0.000 2.045 1 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 Y N 1.557 121.863 120.300 0.011 0.000 2.421 2 Y HA 0.230 4.780 4.550 0.000 0.000 0.292 2 Y C 1.977 177.886 175.900 0.015 0.000 1.136 2 Y CA 0.834 58.941 58.100 0.011 0.000 1.255 2 Y CB -0.923 37.542 38.460 0.008 0.000 0.991 2 Y HN 0.040 nan 8.280 nan 0.000 0.552 3 L N 0.169 121.084 121.223 -0.513 0.000 2.141 3 L HA -0.104 4.236 4.340 0.000 0.000 0.209 3 L C 2.968 179.783 176.870 -0.092 0.000 1.094 3 L CA 1.460 56.153 54.840 -0.246 0.000 0.763 3 L CB -0.460 41.400 42.059 -0.332 0.000 0.908 3 L HN 0.199 nan 8.230 nan 0.000 0.437 4 R N 0.099 120.542 120.500 -0.096 0.000 2.100 4 R HA -0.144 4.196 4.340 0.000 0.000 0.220 4 R C 2.151 178.450 176.300 -0.002 0.000 1.091 4 R CA 1.028 57.105 56.100 -0.040 0.000 0.986 4 R CB 0.147 30.421 30.300 -0.043 0.000 0.888 4 R HN 0.174 nan 8.270 nan 0.000 0.444 5 E N 0.629 120.836 120.200 0.013 0.000 2.204 5 E HA -0.094 4.256 4.350 0.000 0.000 0.194 5 E C 1.846 178.472 176.600 0.043 0.000 0.989 5 E CA 0.695 57.114 56.400 0.033 0.000 0.824 5 E CB -0.056 29.673 29.700 0.049 0.000 0.756 5 E HN 0.292 nan 8.360 nan 0.000 0.477 6 L N -0.307 120.946 121.223 0.050 0.000 1.988 6 L HA -0.148 4.192 4.340 0.000 0.000 0.207 6 L C 2.311 179.214 176.870 0.056 0.000 1.071 6 L CA 0.977 55.854 54.840 0.062 0.000 0.744 6 L CB -0.533 41.572 42.059 0.077 0.000 0.893 6 L HN 0.286 nan 8.230 nan 0.000 0.433 7 L N 0.267 121.517 121.223 0.044 0.000 2.127 7 L HA -0.252 4.088 4.340 0.000 0.000 0.211 7 L C 2.490 179.383 176.870 0.038 0.000 1.089 7 L CA 1.780 56.647 54.840 0.044 0.000 0.757 7 L CB -0.660 41.417 42.059 0.030 0.000 0.899 7 L HN 0.144 nan 8.230 nan 0.000 0.434 8 K N -0.908 119.510 120.400 0.030 0.000 2.148 8 K HA -0.131 4.189 4.320 0.000 0.000 0.204 8 K C 2.060 178.678 176.600 0.030 0.000 1.050 8 K CA 1.298 57.600 56.287 0.025 0.000 0.942 8 K CB -0.060 32.452 32.500 0.020 0.000 0.724 8 K HN 0.410 nan 8.250 nan 0.000 0.446 9 L N 0.631 121.877 121.223 0.039 0.000 2.095 9 L HA -0.088 4.252 4.340 0.000 0.000 0.204 9 L C 2.213 179.116 176.870 0.055 0.000 1.080 9 L CA 0.831 55.696 54.840 0.042 0.000 0.759 9 L CB -0.179 41.908 42.059 0.048 0.000 0.914 9 L HN 0.152 nan 8.230 nan 0.000 0.439 10 E N -0.017 120.226 120.200 0.072 0.000 2.204 10 E HA -0.193 4.157 4.350 0.000 0.000 0.195 10 E C 2.144 178.787 176.600 0.072 0.000 0.990 10 E CA 0.813 57.269 56.400 0.092 0.000 0.821 10 E CB 0.047 29.812 29.700 0.108 0.000 0.750 10 E HN 0.287 nan 8.360 nan 0.000 0.477 11 L N 1.289 122.541 121.223 0.049 0.000 1.994 11 L HA -0.197 4.143 4.340 0.000 0.000 0.208 11 L C 2.374 179.261 176.870 0.030 0.000 1.071 11 L CA 1.715 56.576 54.840 0.035 0.000 0.745 11 L CB -1.275 40.798 42.059 0.024 0.000 0.892 11 L HN 0.129 nan 8.230 nan 0.000 0.431 12 Q N -1.302 118.510 119.800 0.019 0.000 2.135 12 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 12 Q C 2.121 178.112 176.000 -0.014 0.000 0.981 12 Q CA 1.027 56.829 55.803 -0.001 0.000 0.856 12 Q CB -0.262 28.471 28.738 -0.007 0.000 0.902 12 Q HN 0.243 nan 8.270 nan 0.000 0.425 13 L N 0.557 121.790 121.223 0.017 0.000 2.046 13 L HA -0.129 4.211 4.340 0.000 0.000 0.208 13 L C 1.990 178.923 176.870 0.106 0.000 1.077 13 L CA 1.611 56.465 54.840 0.022 0.000 0.747 13 L CB -0.560 41.579 42.059 0.134 0.000 0.896 13 L HN 0.262 nan 8.230 nan 0.000 0.432 14 I N -0.784 119.867 120.570 0.136 0.000 2.439 14 I HA -0.289 3.881 4.170 0.000 0.000 0.251 14 I C 2.495 178.671 176.117 0.099 0.000 1.139 14 I CA 0.982 62.376 61.300 0.157 0.000 1.438 14 I CB -0.252 37.798 38.000 0.082 0.000 1.085 14 I HN 0.300 nan 8.210 nan 0.000 0.427 15 K N 0.681 121.106 120.400 0.042 0.000 2.025 15 K HA -0.251 4.069 4.320 0.000 0.000 0.207 15 K C 2.221 178.825 176.600 0.007 0.000 1.049 15 K CA 1.470 57.770 56.287 0.022 0.000 0.933 15 K CB -0.017 32.486 32.500 0.005 0.000 0.714 15 K HN 0.060 nan 8.250 nan 0.000 0.438 16 Q N 0.250 120.020 119.800 -0.050 0.000 2.061 16 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 16 Q C 1.891 177.837 176.000 -0.090 0.000 0.984 16 Q CA 1.915 57.648 55.803 -0.117 0.000 0.846 16 Q CB -0.678 27.920 28.738 -0.234 0.000 0.902 16 Q HN 0.514 nan 8.270 nan 0.000 0.421 17 Y N -0.236 120.066 120.300 0.003 0.000 2.224 17 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 17 Y C 2.443 178.349 175.900 0.010 0.000 1.146 17 Y CA 1.086 59.188 58.100 0.003 0.000 1.182 17 Y CB 0.072 38.528 38.460 -0.008 0.000 0.983 17 Y HN 0.074 nan 8.280 nan 0.000 0.524 18 R N 0.177 120.776 120.500 0.166 0.000 2.066 18 R HA -0.158 4.183 4.340 0.000 0.000 0.232 18 R C 2.052 178.410 176.300 0.097 0.000 1.131 18 R CA 1.557 57.720 56.100 0.105 0.000 0.955 18 R CB -0.238 30.106 30.300 0.073 0.000 0.851 18 R HN 0.454 nan 8.270 nan 0.000 0.432 19 E N 0.138 120.386 120.200 0.080 0.000 2.085 19 E HA -0.212 4.138 4.350 0.000 0.000 0.194 19 E C 1.920 178.597 176.600 0.129 0.000 0.994 19 E CA 1.438 57.892 56.400 0.090 0.000 0.801 19 E CB -0.083 29.634 29.700 0.027 0.000 0.743 19 E HN 0.348 nan 8.360 nan 0.000 0.453 20 A N 1.148 124.025 122.820 0.095 0.000 1.929 20 A HA -0.102 4.218 4.320 0.000 0.000 0.216 20 A C 2.126 179.795 177.584 0.143 0.000 1.176 20 A CA 0.614 52.715 52.037 0.106 0.000 0.628 20 A CB -0.454 18.594 19.000 0.080 0.000 0.816 20 A HN 0.220 nan 8.150 nan 0.000 0.444 21 L N -0.288 121.011 121.223 0.128 0.000 2.265 21 L HA -0.158 4.182 4.340 0.000 0.000 0.215 21 L C 2.219 179.137 176.870 0.081 0.000 1.117 21 L CA 1.777 56.673 54.840 0.094 0.000 0.782 21 L CB -0.526 41.577 42.059 0.073 0.000 0.914 21 L HN 0.560 nan 8.230 nan 0.000 0.441 22 E N -1.360 118.911 120.200 0.118 0.000 2.152 22 E HA -0.196 4.154 4.350 0.000 0.000 0.192 22 E C 1.523 178.078 176.600 -0.074 0.000 0.983 22 E CA 1.102 57.527 56.400 0.041 0.000 0.818 22 E CB 0.182 29.938 29.700 0.092 0.000 0.758 22 E HN 0.519 nan 8.360 nan 0.000 0.467 23 Y N -1.027 119.278 120.300 0.009 0.000 2.535 23 Y HA 0.112 4.662 4.550 0.000 0.000 0.266 23 Y C 0.511 176.416 175.900 0.008 0.000 1.088 23 Y CA -0.158 57.946 58.100 0.007 0.000 1.285 23 Y CB 0.902 39.364 38.460 0.005 0.000 1.166 23 Y HN -0.224 nan 8.280 nan 0.000 0.525 24 V N -0.001 120.012 119.914 0.165 0.000 2.630 24 V HA 0.370 4.490 4.120 0.000 0.000 0.305 24 V C 0.223 176.352 176.094 0.058 0.000 1.046 24 V CA -1.085 61.271 62.300 0.093 0.000 0.934 24 V CB 1.988 33.859 31.823 0.081 0.000 1.003 24 V HN -0.164 nan 8.190 nan 0.000 0.451 25 K N 1.738 122.160 120.400 0.037 0.000 2.437 25 K HA 0.436 4.757 4.320 0.000 0.000 0.205 25 K C -0.135 176.475 176.600 0.018 0.000 1.026 25 K CA 0.059 56.357 56.287 0.019 0.000 1.153 25 K CB -0.206 32.299 32.500 0.007 0.000 0.863 25 K HN 0.559 nan 8.250 nan 0.000 0.502 26 L N 2.194 123.433 121.223 0.027 0.000 2.407 26 L HA 0.110 4.450 4.340 0.000 0.000 0.282 26 L C -1.450 175.428 176.870 0.013 0.000 1.110 26 L CA -1.161 53.692 54.840 0.022 0.000 0.863 26 L CB 0.678 42.757 42.059 0.033 0.000 1.207 26 L HN -0.014 nan 8.230 nan 0.000 0.454 27 P HA -0.182 nan 4.420 nan 0.000 0.215 27 P C 1.803 179.088 177.300 -0.025 0.000 1.153 27 P CA 0.685 63.778 63.100 -0.013 0.000 0.853 27 P CB 0.326 32.018 31.700 -0.013 0.000 0.788 28 V N -0.145 119.759 119.914 -0.017 0.000 2.363 28 V HA -0.297 3.824 4.120 0.000 0.000 0.254 28 V C 2.091 178.154 176.094 -0.052 0.000 1.074 28 V CA 1.836 64.121 62.300 -0.026 0.000 1.069 28 V CB -1.119 30.701 31.823 -0.004 0.000 0.659 28 V HN 0.037 nan 8.190 nan 0.000 0.455 29 L N -0.386 120.822 121.223 -0.025 0.000 2.046 29 L HA -0.139 4.201 4.340 0.000 0.000 0.208 29 L C 2.741 179.536 176.870 -0.124 0.000 1.077 29 L CA 1.841 56.655 54.840 -0.044 0.000 0.747 29 L CB -0.896 41.198 42.059 0.059 0.000 0.896 29 L HN 0.492 nan 8.230 nan 0.000 0.432 30 A N -0.858 121.914 122.820 -0.079 0.000 1.970 30 A HA -0.140 4.180 4.320 0.000 0.000 0.216 30 A C 2.369 179.877 177.584 -0.126 0.000 1.170 30 A CA 0.977 52.961 52.037 -0.088 0.000 0.645 30 A CB -0.248 18.721 19.000 -0.052 0.000 0.816 30 A HN 0.126 nan 8.150 nan 0.000 0.447 31 K N 0.020 120.351 120.400 -0.115 0.000 2.057 31 K HA -0.073 4.247 4.320 0.000 0.000 0.207 31 K C 1.814 178.299 176.600 -0.191 0.000 1.049 31 K CA 1.428 57.640 56.287 -0.124 0.000 0.931 31 K CB -0.404 32.044 32.500 -0.086 0.000 0.714 31 K HN 0.583 nan 8.250 nan 0.000 0.440 32 I N 0.867 121.280 120.570 -0.261 0.000 2.202 32 I HA -0.296 3.874 4.170 0.000 0.000 0.242 32 I C 2.441 178.279 176.117 -0.466 0.000 1.091 32 I CA 0.558 61.638 61.300 -0.366 0.000 1.368 32 I CB -0.250 37.451 38.000 -0.498 0.000 1.058 32 I HN 0.092 nan 8.210 nan 0.000 0.410 33 L N 1.136 122.039 121.223 -0.534 0.000 2.012 33 L HA -0.274 4.066 4.340 0.000 0.000 0.210 33 L C 2.465 179.173 176.870 -0.269 0.000 1.073 33 L CA 2.104 56.709 54.840 -0.392 0.000 0.748 33 L CB -0.729 41.191 42.059 -0.231 0.000 0.891 33 L HN 0.269 nan 8.230 nan 0.000 0.431 34 E N -0.765 119.297 120.200 -0.230 0.000 2.147 34 E HA -0.322 4.028 4.350 0.000 0.000 0.199 34 E C 1.730 178.156 176.600 -0.291 0.000 1.005 34 E CA 1.774 58.048 56.400 -0.209 0.000 0.810 34 E CB -0.155 29.448 29.700 -0.161 0.000 0.736 34 E HN 0.634 nan 8.360 nan 0.000 0.460 35 D N 0.003 120.192 120.400 -0.351 0.000 2.117 35 D HA -0.148 4.492 4.640 0.000 0.000 0.198 35 D C 1.905 177.635 176.300 -0.950 0.000 0.982 35 D CA 0.976 54.651 54.000 -0.542 0.000 0.828 35 D CB -0.054 40.498 40.800 -0.413 0.000 0.967 35 D HN 0.253 nan 8.370 nan 0.000 0.464 36 E N 0.835 120.659 120.200 -0.627 0.000 2.047 36 E HA -0.132 4.218 4.350 0.000 0.000 0.191 36 E C 2.085 178.517 176.600 -0.280 0.000 0.987 36 E CA 0.528 56.685 56.400 -0.404 0.000 0.799 36 E CB -0.430 29.204 29.700 -0.109 0.000 0.752 36 E HN 0.459 nan 8.360 nan 0.000 0.449 37 E N 1.051 121.106 120.200 -0.242 0.000 2.086 37 E HA -0.233 4.117 4.350 0.000 0.000 0.200 37 E C 2.114 178.555 176.600 -0.266 0.000 1.012 37 E CA 1.505 57.791 56.400 -0.190 0.000 0.812 37 E CB -0.073 29.533 29.700 -0.158 0.000 0.743 37 E HN 0.100 nan 8.360 nan 0.000 0.453 38 K N -0.365 119.788 120.400 -0.411 0.000 2.097 38 K HA -0.142 4.178 4.320 0.000 0.000 0.205 38 K C 1.921 178.056 176.600 -0.775 0.000 1.050 38 K CA 1.266 57.194 56.287 -0.598 0.000 0.938 38 K CB -0.057 32.044 32.500 -0.666 0.000 0.718 38 K HN 0.333 nan 8.250 nan 0.000 0.442 39 H N -0.186 118.544 119.070 -0.566 0.000 2.387 39 H HA -0.111 4.445 4.556 0.000 0.000 0.299 39 H C 2.149 177.406 175.328 -0.119 0.000 1.099 39 H CA 1.157 57.027 56.048 -0.297 0.000 1.315 39 H CB 0.116 29.837 29.762 -0.069 0.000 1.380 39 H HN 0.155 nan 8.280 nan 0.000 0.513 40 I N 0.736 121.303 120.570 -0.006 0.000 2.252 40 I HA -0.225 3.945 4.170 0.000 0.000 0.245 40 I C 2.515 178.641 176.117 0.015 0.000 1.102 40 I CA 1.147 62.460 61.300 0.022 0.000 1.385 40 I CB -0.138 37.860 38.000 -0.004 0.000 1.064 40 I HN 0.361 nan 8.210 nan 0.000 0.414 41 E N 0.282 120.443 120.200 -0.064 0.000 2.085 41 E HA -0.261 4.089 4.350 0.000 0.000 0.194 41 E C 2.118 178.793 176.600 0.125 0.000 0.994 41 E CA 1.555 57.941 56.400 -0.023 0.000 0.801 41 E CB -0.026 29.603 29.700 -0.118 0.000 0.743 41 E HN 0.413 nan 8.360 nan 0.000 0.453 42 W N 0.473 121.802 121.300 0.049 0.000 2.381 42 W HA -0.092 4.568 4.660 0.000 0.000 0.301 42 W C 2.111 178.645 176.519 0.025 0.000 1.205 42 W CA 0.531 57.898 57.345 0.038 0.000 1.285 42 W CB -1.043 28.446 29.460 0.049 0.000 1.133 42 W HN 0.180 nan 8.180 nan 0.000 0.521 43 L N 0.056 121.441 121.223 0.270 0.000 2.131 43 L HA -0.195 4.145 4.340 0.000 0.000 0.210 43 L C 2.438 179.366 176.870 0.097 0.000 1.092 43 L CA 1.284 56.215 54.840 0.150 0.000 0.759 43 L CB -0.675 41.453 42.059 0.115 0.000 0.903 43 L HN -0.031 nan 8.230 nan 0.000 0.435 44 E N -0.447 119.810 120.200 0.095 0.000 2.072 44 E HA -0.169 4.181 4.350 0.000 0.000 0.191 44 E C 2.156 178.793 176.600 0.062 0.000 0.985 44 E CA 1.754 58.191 56.400 0.061 0.000 0.801 44 E CB -0.083 29.646 29.700 0.049 0.000 0.750 44 E HN 0.466 nan 8.360 nan 0.000 0.452 45 T N 1.625 116.235 114.554 0.093 0.000 2.746 45 T HA -0.115 4.235 4.350 0.000 0.000 0.267 45 T C 2.027 176.757 174.700 0.050 0.000 1.039 45 T CA 0.834 62.981 62.100 0.077 0.000 1.142 45 T CB -0.160 68.774 68.868 0.109 0.000 0.866 45 T HN 0.114 nan 8.240 nan 0.000 0.444 46 I N 0.728 121.330 120.570 0.054 0.000 2.226 46 I HA -0.093 4.077 4.170 0.000 0.000 0.245 46 I C 1.987 178.105 176.117 0.003 0.000 1.100 46 I CA 1.107 62.421 61.300 0.023 0.000 1.374 46 I CB -0.278 37.737 38.000 0.026 0.000 1.057 46 I HN 0.199 nan 8.210 nan 0.000 0.413 47 L N 0.627 121.855 121.223 0.007 0.000 2.622 47 L HA 0.093 4.433 4.340 0.000 0.000 0.233 47 L C 0.988 177.855 176.870 -0.005 0.000 1.156 47 L CA 0.396 55.229 54.840 -0.010 0.000 0.866 47 L CB -1.193 40.864 42.059 -0.003 0.000 0.980 47 L HN 0.534 nan 8.230 nan 0.000 0.448 48 G N 0.000 108.802 108.800 0.004 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.102 45.100 0.003 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925