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 2k7y_1_A DATA FIRST_RESID 37 DATA SEQUENCE GSIDRLIDRI TERAEDSGNE SEGDQEELSA LVERGHLAPW DVDDL 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 37 G C 0.000 174.898 174.900 -0.004 0.000 0.946 37 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 38 S N 1.131 116.829 115.700 -0.002 0.000 2.402 38 S HA -0.297 4.174 4.470 0.001 0.000 0.233 38 S C 0.579 175.181 174.600 0.003 0.000 1.030 38 S CA 2.728 60.929 58.200 0.000 0.000 1.003 38 S CB 0.242 63.442 63.200 0.000 0.000 0.813 38 S HN 0.313 8.621 8.310 -0.003 0.000 0.477 39 I N -3.244 117.327 120.570 0.002 0.000 3.228 39 I HA -0.063 4.110 4.170 0.005 0.000 0.279 39 I C 0.478 176.598 176.117 0.005 0.000 1.221 39 I CA 1.447 62.750 61.300 0.004 0.000 1.458 39 I CB 0.090 38.092 38.000 0.003 0.000 1.105 39 I HN -0.534 7.666 8.210 0.000 0.011 0.445 40 D N 0.696 121.098 120.400 0.003 0.000 2.084 40 D HA -0.200 4.443 4.640 0.005 0.000 0.194 40 D C 2.607 178.913 176.300 0.009 0.000 0.990 40 D CA 3.139 57.141 54.000 0.004 0.000 0.826 40 D CB -0.674 40.124 40.800 -0.003 0.000 0.971 40 D HN -0.009 8.232 8.370 0.000 0.129 0.453 41 R N -0.556 119.949 120.500 0.008 0.000 2.280 41 R HA -0.160 4.193 4.340 0.020 0.000 0.207 41 R C 1.847 178.158 176.300 0.017 0.000 1.043 41 R CA 2.142 58.251 56.100 0.015 0.000 1.006 41 R CB -0.702 29.606 30.300 0.013 0.000 0.885 41 R HN 0.296 8.466 8.270 0.004 0.102 0.467 42 L N -0.557 120.674 121.223 0.013 0.000 2.083 42 L HA -0.243 4.105 4.340 0.013 0.000 0.209 42 L C 1.639 178.519 176.870 0.016 0.000 1.083 42 L CA 2.079 56.927 54.840 0.013 0.000 0.752 42 L CB -0.473 41.592 42.059 0.010 0.000 0.899 42 L HN -0.228 7.900 8.230 0.010 0.109 0.433 43 I N -1.744 118.836 120.570 0.018 0.000 2.394 43 I HA -0.523 3.658 4.170 0.018 0.000 0.251 43 I C 1.270 177.403 176.117 0.027 0.000 1.136 43 I CA 4.024 65.336 61.300 0.021 0.000 1.425 43 I CB -0.563 37.450 38.000 0.021 0.000 1.079 43 I HN -0.733 7.483 8.210 0.016 0.005 0.425 44 D N -0.624 119.795 120.400 0.031 0.000 2.172 44 D HA -0.319 4.349 4.640 0.048 0.000 0.196 44 D C 2.000 178.321 176.300 0.035 0.000 0.999 44 D CA 3.350 57.374 54.000 0.040 0.000 0.856 44 D CB -0.186 40.639 40.800 0.042 0.000 0.934 44 D HN -0.104 8.152 8.370 0.028 0.130 0.453 45 R N -3.205 117.311 120.500 0.027 0.000 2.200 45 R HA -0.097 4.258 4.340 0.025 0.000 0.208 45 R C 1.570 177.882 176.300 0.021 0.000 1.033 45 R CA 1.593 57.707 56.100 0.023 0.000 1.000 45 R CB 0.029 30.340 30.300 0.018 0.000 0.906 45 R HN -0.635 7.533 8.270 0.024 0.116 0.462 46 I N -3.417 117.165 120.570 0.021 0.000 3.030 46 I HA -0.046 4.134 4.170 0.015 0.000 0.270 46 I C 1.389 177.519 176.117 0.021 0.000 1.211 46 I CA 1.118 62.428 61.300 0.018 0.000 1.479 46 I CB -0.065 37.944 38.000 0.016 0.000 1.105 46 I HN -0.194 7.849 8.210 0.022 0.180 0.447 47 T N -0.025 114.546 114.554 0.027 0.000 3.044 47 T HA 0.160 4.525 4.350 0.025 0.000 0.260 47 T C 0.717 175.439 174.700 0.038 0.000 1.019 47 T CA 0.111 62.230 62.100 0.031 0.000 0.921 47 T CB 0.449 69.339 68.868 0.038 0.000 1.053 47 T HN 0.434 8.466 8.240 0.030 0.226 0.533 48 E N 2.332 122.554 120.200 0.037 0.000 2.253 48 E HA -0.525 3.850 4.350 0.052 0.006 0.202 48 E C 1.168 177.790 176.600 0.037 0.000 1.014 48 E CA 3.469 59.893 56.400 0.040 0.000 0.823 48 E CB -0.971 28.748 29.700 0.032 0.000 0.736 48 E HN -0.003 8.151 8.360 0.032 0.226 0.478 49 R N -1.741 118.774 120.500 0.026 0.000 2.211 49 R HA -0.283 4.066 4.340 0.016 0.000 0.240 49 R C 1.040 177.350 176.300 0.016 0.000 1.144 49 R CA 2.212 58.322 56.100 0.017 0.000 0.992 49 R CB -0.759 29.547 30.300 0.010 0.000 0.869 49 R HN -0.049 8.203 8.270 0.024 0.033 0.462 50 A N -0.324 122.513 122.820 0.029 0.000 1.843 50 A HA -0.091 4.228 4.320 -0.002 0.000 0.213 50 A C 1.159 178.777 177.584 0.056 0.000 1.239 50 A CA 2.331 54.385 52.037 0.029 0.000 0.606 50 A CB 0.558 19.587 19.000 0.048 0.000 0.903 50 A HN 0.468 8.458 8.150 0.038 0.183 0.455 51 E N -0.920 119.343 120.200 0.106 0.000 2.331 51 E HA -0.301 4.363 4.350 0.240 -0.170 0.199 51 E C 2.269 178.929 176.600 0.102 0.000 1.008 51 E CA 2.086 58.576 56.400 0.151 0.000 0.843 51 E CB -0.985 28.797 29.700 0.137 0.000 0.761 51 E HN 0.280 8.701 8.360 0.102 0.000 0.507 52 D N -1.092 119.344 120.400 0.060 0.000 2.265 52 D HA -0.161 4.505 4.640 0.043 0.000 0.208 52 D C 0.908 177.228 176.300 0.032 0.000 0.977 52 D CA 2.430 56.453 54.000 0.040 0.000 0.871 52 D CB 0.288 41.102 40.800 0.024 0.000 0.925 52 D HN 0.154 8.494 8.370 0.052 0.061 0.485 53 S N -4.196 111.518 115.700 0.025 0.000 3.265 53 S HA 0.015 4.491 4.470 0.011 0.000 0.259 53 S C -0.360 174.222 174.600 -0.030 0.000 1.089 53 S CA 0.765 58.962 58.200 -0.004 0.000 0.811 53 S CB 1.943 65.123 63.200 -0.034 0.000 0.858 53 S HN 0.066 8.226 8.310 0.029 0.168 0.452 54 G N 0.202 108.956 108.800 -0.076 0.000 3.482 54 G HA2 0.130 3.999 3.960 -0.150 0.000 0.120 54 G HA3 0.130 3.772 3.960 -0.529 0.000 0.120 54 G C -2.366 172.368 174.900 -0.276 0.000 1.169 54 G CA 1.715 46.635 45.100 -0.299 0.000 1.382 54 G HN 0.484 8.649 8.290 -0.049 0.095 0.629 55 N N -0.998 117.488 118.700 -0.356 0.000 2.465 55 N HA -0.146 4.556 4.740 -0.062 0.000 0.328 55 N C -1.217 174.163 175.510 -0.217 0.000 1.406 55 N CA 0.758 53.686 53.050 -0.204 0.000 2.699 55 N CB 0.356 38.759 38.487 -0.139 0.000 1.905 55 N HN 0.193 8.354 8.380 -0.364 0.000 1.142 56 E N 0.635 120.634 120.200 -0.335 0.000 1.999 56 E HA -0.029 4.221 4.350 -0.167 0.000 0.296 56 E C -0.958 175.554 176.600 -0.147 0.000 1.187 56 E CA 1.178 57.444 56.400 -0.223 0.000 1.229 56 E CB -1.462 28.085 29.700 -0.256 0.000 1.131 56 E HN 0.030 8.082 8.360 -0.513 0.000 0.478 57 S N 0.664 116.302 115.700 -0.102 0.000 2.707 57 S HA 0.032 4.462 4.470 -0.066 0.000 0.224 57 S C -0.085 174.488 174.600 -0.045 0.000 0.931 57 S CA 1.031 59.188 58.200 -0.070 0.000 1.243 57 S CB 1.149 64.306 63.200 -0.072 0.000 0.949 57 S HN 0.262 8.478 8.310 -0.091 0.040 0.384 58 E N 1.065 121.242 120.200 -0.039 0.000 2.789 58 E HA 0.205 4.544 4.350 -0.017 0.000 0.217 58 E C -0.503 176.092 176.600 -0.008 0.000 0.970 58 E CA -0.222 56.167 56.400 -0.019 0.000 1.201 58 E CB 2.574 32.267 29.700 -0.012 0.000 1.069 58 E HN -0.483 7.848 8.360 -0.049 0.000 0.499 59 G N 0.595 109.386 108.800 -0.014 0.000 2.991 59 G HA2 -0.165 4.000 3.960 0.024 0.000 0.262 59 G HA3 -0.165 3.931 3.960 0.004 -0.133 0.262 59 G C -1.074 173.833 174.900 0.011 0.000 0.765 59 G CA 1.013 46.118 45.100 0.007 0.000 2.051 59 G HN -0.286 7.983 8.290 -0.034 0.000 0.602 60 D N 0.879 121.286 120.400 0.010 0.000 2.566 60 D HA 0.045 4.691 4.640 0.009 0.000 0.253 60 D C 0.728 177.037 176.300 0.016 0.000 0.992 60 D CA 2.167 56.173 54.000 0.010 0.000 0.940 60 D CB 1.485 42.288 40.800 0.005 0.000 1.095 60 D HN 0.183 8.492 8.370 0.010 0.067 0.480 61 Q N -0.809 119.001 119.800 0.017 0.000 2.033 61 Q HA -0.140 4.209 4.340 0.017 0.000 0.196 61 Q C 1.860 177.876 176.000 0.027 0.000 0.970 61 Q CA 2.742 58.557 55.803 0.019 0.000 0.828 61 Q CB 0.576 29.324 28.738 0.017 0.000 0.895 61 Q HN -0.059 8.221 8.270 0.016 0.000 0.440 62 E N -1.147 119.074 120.200 0.035 0.000 2.265 62 E HA -0.340 4.036 4.350 0.043 0.000 0.196 62 E C 1.820 178.453 176.600 0.054 0.000 0.996 62 E CA 2.340 58.769 56.400 0.048 0.000 0.832 62 E CB -1.105 28.633 29.700 0.064 0.000 0.756 62 E HN 0.435 8.815 8.360 0.033 0.000 0.491 63 E N 0.141 120.369 120.200 0.047 0.000 2.197 63 E HA -0.289 4.099 4.350 0.064 0.000 0.205 63 E C 1.012 177.639 176.600 0.045 0.000 1.029 63 E CA 2.641 59.071 56.400 0.049 0.000 0.828 63 E CB -0.388 29.332 29.700 0.034 0.000 0.737 63 E HN 0.217 8.469 8.360 0.038 0.131 0.464 64 L N -8.506 112.738 121.223 0.036 0.000 2.577 64 L HA 0.265 4.623 4.340 0.030 0.000 0.225 64 L C 1.775 178.662 176.870 0.028 0.000 1.053 64 L CA 1.393 56.250 54.840 0.029 0.000 0.866 64 L CB 0.991 43.063 42.059 0.021 0.000 1.132 64 L HN -0.630 7.604 8.230 0.032 0.016 0.486 65 S N 0.768 116.485 115.700 0.030 0.000 2.345 65 S HA -0.326 4.156 4.470 0.020 0.000 0.220 65 S C 2.051 176.671 174.600 0.033 0.000 1.031 65 S CA 3.489 61.706 58.200 0.027 0.000 0.996 65 S CB 0.076 63.292 63.200 0.028 0.000 0.882 65 S HN -0.336 7.927 8.310 0.031 0.066 0.445 66 A N 1.347 124.197 122.820 0.051 0.000 2.131 66 A HA -0.215 4.143 4.320 0.063 0.000 0.220 66 A C 1.815 179.430 177.584 0.052 0.000 1.158 66 A CA 2.843 54.920 52.037 0.067 0.000 0.665 66 A CB -0.767 18.295 19.000 0.103 0.000 0.795 66 A HN 0.520 8.542 8.150 0.056 0.162 0.460 67 L N -4.564 116.683 121.223 0.039 0.000 2.313 67 L HA -0.050 4.363 4.340 0.028 -0.056 0.214 67 L C 1.380 178.252 176.870 0.002 0.000 1.119 67 L CA 1.939 56.793 54.840 0.024 0.000 0.809 67 L CB -0.892 41.182 42.059 0.026 0.000 0.933 67 L HN -0.819 7.322 8.230 0.040 0.113 0.449 68 V N -0.983 118.933 119.914 0.003 0.000 2.398 68 V HA -0.288 3.823 4.120 -0.016 0.000 0.236 68 V C 1.566 177.647 176.094 -0.022 0.000 1.054 68 V CA 2.510 64.804 62.300 -0.009 0.000 1.060 68 V CB 0.123 31.944 31.823 -0.002 0.000 0.707 68 V HN 0.123 8.146 8.190 0.013 0.175 0.480 69 E N -2.561 117.633 120.200 -0.009 0.000 2.114 69 E HA -0.383 3.956 4.350 -0.018 0.000 0.199 69 E C 0.373 176.948 176.600 -0.043 0.000 1.008 69 E CA 2.253 58.645 56.400 -0.013 0.000 0.810 69 E CB -0.060 29.647 29.700 0.011 0.000 0.739 69 E HN -0.289 8.073 8.360 0.004 0.000 0.456 70 R N -0.462 120.016 120.500 -0.036 0.000 2.637 70 R HA 0.207 4.401 4.340 -0.242 0.000 0.291 70 R C -0.711 175.508 176.300 -0.134 0.000 0.963 70 R CA -1.226 54.806 56.100 -0.113 0.000 0.901 70 R CB 1.948 32.301 30.300 0.088 0.000 1.160 70 R HN -0.514 7.646 8.270 -0.002 0.109 0.457 71 G N 0.505 109.126 108.800 -0.299 0.000 2.944 71 G HA2 0.057 3.968 3.960 -0.083 0.000 0.220 71 G HA3 0.057 3.916 3.960 -0.170 0.000 0.220 71 G C 0.044 174.891 174.900 -0.089 0.000 1.100 71 G CA 0.294 45.296 45.100 -0.164 0.000 0.780 71 G HN 0.515 8.439 8.290 -0.610 0.000 0.539 72 H N -2.496 116.537 119.070 -0.062 0.000 2.548 72 H HA -0.058 4.453 4.556 -0.075 0.000 0.265 72 H C 0.718 175.969 175.328 -0.129 0.000 0.969 72 H CA -0.360 55.633 56.048 -0.092 0.000 1.155 72 H CB -0.148 29.550 29.762 -0.106 0.000 1.394 72 H HN -0.325 7.562 8.280 -0.655 0.000 0.570 73 L N -4.405 116.918 121.223 0.167 0.000 3.858 73 L HA -0.271 4.119 4.340 0.083 0.000 0.425 73 L C -0.855 175.872 176.870 -0.238 0.000 1.177 73 L CA 0.732 55.592 54.840 0.033 0.000 0.943 73 L CB -2.659 39.422 42.059 0.036 0.000 1.861 73 L HN -0.058 8.241 8.230 0.195 0.048 0.985 74 A N -2.619 119.987 122.820 -0.357 0.000 3.258 74 A HA 0.495 3.975 4.320 -1.400 0.000 0.318 74 A C -1.725 175.410 177.584 -0.749 0.000 0.990 74 A CA -1.633 49.895 52.037 -0.848 0.000 0.885 74 A CB 0.478 19.060 19.000 -0.697 0.000 1.090 74 A HN -0.130 7.939 8.150 -0.098 0.021 0.479 75 P HA -0.046 4.272 4.420 -0.170 0.000 0.224 75 P C -0.825 176.451 177.300 -0.040 0.000 1.157 75 P CA 1.871 64.897 63.100 -0.124 0.000 0.799 75 P CB 0.219 31.980 31.700 0.102 0.000 0.809 76 W N -5.402 115.863 121.300 -0.058 0.000 2.588 76 W HA -0.044 4.594 4.660 -0.037 0.000 0.277 76 W C 0.693 177.176 176.519 -0.059 0.000 1.221 76 W CA 1.422 58.740 57.345 -0.045 0.000 1.355 76 W CB -0.889 28.554 29.460 -0.027 0.000 1.083 76 W HN -0.426 7.549 8.180 -0.307 0.020 0.581 77 D N 0.062 120.000 120.400 -0.769 0.000 2.162 77 D HA -0.158 4.358 4.640 -0.206 0.000 0.203 77 D C 0.564 176.662 176.300 -0.337 0.000 0.967 77 D CA 0.011 53.714 54.000 -0.496 0.000 0.840 77 D CB 0.228 40.631 40.800 -0.662 0.000 0.972 77 D HN -0.524 6.905 8.370 -1.569 0.000 0.482 78 V N -4.249 115.401 119.914 -0.439 0.000 5.637 78 V HA -0.390 3.476 4.120 -0.569 -0.087 0.246 78 V C -1.109 174.826 176.094 -0.267 0.000 0.678 78 V CA 0.686 62.763 62.300 -0.372 0.000 0.578 78 V CB -2.074 29.623 31.823 -0.209 0.000 0.235 78 V HN -0.065 7.631 8.190 -0.583 0.144 0.609 79 D N 0.055 120.280 120.400 -0.292 0.000 2.463 79 D HA 0.116 4.678 4.640 -0.129 0.000 0.224 79 D C -0.617 175.610 176.300 -0.122 0.000 1.174 79 D CA 0.610 54.508 54.000 -0.170 0.000 0.829 79 D CB 0.429 41.138 40.800 -0.151 0.000 0.993 79 D HN 0.001 8.135 8.370 -0.393 0.000 0.497 80 D N -0.543 119.777 120.400 -0.132 0.000 3.118 80 D HA 0.177 4.824 4.640 0.010 0.000 0.286 80 D C -1.735 174.661 176.300 0.159 0.000 1.255 80 D CA 0.016 54.033 54.000 0.028 0.000 0.748 80 D CB -0.045 40.826 40.800 0.118 0.000 1.332 80 D HN 0.138 8.284 8.370 -0.247 0.076 0.575 81 L N 0.000 121.253 121.223 0.050 0.000 2.949 81 L HA 0.000 4.404 4.340 0.107 0.000 0.249 81 L CA 0.000 54.885 54.840 0.075 0.000 0.813 81 L CB 0.000 42.117 42.059 0.096 0.000 0.961 81 L HN 0.000 8.228 8.230 -0.003 0.000 0.502