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 2jxh_1_B DATA FIRST_RESID 46 DATA SEQUENCE MATTTLGVKL DDPTRERLKA AAQSIDRTPH WLIKQAIFNY LEKLE 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 46 M HA 0.000 4.419 4.480 -0.102 0.000 0.227 46 M C 0.000 176.261 176.300 -0.065 0.000 1.140 46 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 46 M CB 0.000 32.480 32.600 -0.201 0.000 1.302 47 A N 1.732 124.515 122.820 -0.061 0.000 2.648 47 A HA 0.252 4.559 4.320 -0.021 0.000 0.269 47 A C -0.976 176.596 177.584 -0.019 0.000 1.392 47 A CA -0.306 51.712 52.037 -0.031 0.000 1.019 47 A CB -1.198 17.785 19.000 -0.027 0.000 1.009 47 A HN 0.171 8.272 8.150 -0.080 0.000 0.565 48 T N 1.347 115.890 114.554 -0.019 0.000 2.784 48 T HA -0.126 4.221 4.350 -0.004 0.000 0.291 48 T C 0.022 174.733 174.700 0.018 0.000 0.942 48 T CA 0.483 62.581 62.100 -0.003 0.000 1.161 48 T CB 0.157 69.021 68.868 -0.007 0.000 0.885 48 T HN -0.854 7.239 8.240 -0.030 0.129 0.534 49 T N 4.470 119.036 114.554 0.020 0.000 2.950 49 T HA 0.209 4.585 4.350 0.043 0.000 0.288 49 T C -0.275 174.444 174.700 0.032 0.000 1.035 49 T CA -1.624 60.495 62.100 0.030 0.000 1.028 49 T CB 1.428 70.310 68.868 0.023 0.000 1.109 49 T HN -0.039 8.209 8.240 0.014 0.000 0.514 50 T N 4.558 119.137 114.554 0.041 0.000 2.775 50 T HA 0.129 4.502 4.350 0.037 0.000 0.287 50 T C -0.552 174.164 174.700 0.028 0.000 0.909 50 T CA 0.671 62.795 62.100 0.039 0.000 1.081 50 T CB -0.022 68.876 68.868 0.051 0.000 0.891 50 T HN 0.146 8.414 8.240 0.046 0.000 0.544 51 L N 5.336 126.572 121.223 0.022 0.000 2.313 51 L HA 0.344 4.695 4.340 0.017 0.000 0.268 51 L C 0.648 177.527 176.870 0.015 0.000 1.010 51 L CA -1.299 53.551 54.840 0.018 0.000 0.814 51 L CB 1.376 43.446 42.059 0.017 0.000 1.304 51 L HN 0.144 8.387 8.230 0.022 0.000 0.441 52 G N 1.436 110.243 108.800 0.012 0.000 2.358 52 G HA2 0.186 4.151 3.960 0.008 0.000 0.273 52 G HA3 0.186 4.151 3.960 0.007 0.000 0.273 52 G C -1.174 173.729 174.900 0.004 0.000 1.215 52 G CA -0.212 44.893 45.100 0.008 0.000 0.910 52 G HN 0.196 8.493 8.290 0.012 0.000 0.467 53 V N 2.302 122.216 119.914 0.001 0.000 3.001 53 V HA 0.044 4.161 4.120 -0.006 0.000 0.314 53 V C -0.529 175.558 176.094 -0.012 0.000 1.099 53 V CA -1.207 61.089 62.300 -0.007 0.000 0.989 53 V CB 3.738 35.555 31.823 -0.010 0.000 1.040 53 V HN 0.016 8.207 8.190 0.002 0.000 0.434 54 K N 3.564 123.952 120.400 -0.020 0.000 2.262 54 K HA 0.354 4.664 4.320 -0.016 0.000 0.282 54 K C -1.186 175.396 176.600 -0.031 0.000 1.066 54 K CA -0.465 55.809 56.287 -0.022 0.000 0.901 54 K CB -0.140 32.346 32.500 -0.023 0.000 1.089 54 K HN 0.093 8.329 8.250 -0.024 0.000 0.476 55 L N 4.079 125.287 121.223 -0.025 0.000 2.431 55 L HA 0.171 4.488 4.340 -0.038 0.000 0.266 55 L C -1.031 175.826 176.870 -0.022 0.000 0.978 55 L CA -0.285 54.538 54.840 -0.028 0.000 0.822 55 L CB 3.209 45.253 42.059 -0.025 0.000 1.310 55 L HN 0.218 8.437 8.230 -0.018 0.000 0.409 56 D N 1.690 122.076 120.400 -0.024 0.000 2.313 56 D HA 0.100 4.730 4.640 -0.016 0.000 0.247 56 D C 0.207 176.498 176.300 -0.015 0.000 1.094 56 D CA -0.252 53.737 54.000 -0.019 0.000 0.925 56 D CB 1.477 42.264 40.800 -0.020 0.000 1.188 56 D HN -0.029 8.323 8.370 -0.030 0.000 0.430 57 D N 0.804 121.197 120.400 -0.011 0.000 2.092 57 D HA -0.238 4.398 4.640 -0.007 0.000 0.193 57 D C -0.025 176.269 176.300 -0.009 0.000 0.994 57 D CA 5.477 59.472 54.000 -0.008 0.000 0.828 57 D CB -1.363 39.434 40.800 -0.006 0.000 0.963 57 D HN 0.451 8.814 8.370 -0.010 0.000 0.450 58 P HA -0.057 4.357 4.420 -0.009 0.000 0.218 58 P C 1.247 178.538 177.300 -0.016 0.000 1.149 58 P CA 2.793 65.886 63.100 -0.012 0.000 0.817 58 P CB -0.514 31.179 31.700 -0.012 0.000 0.785 59 T N 1.490 116.033 114.554 -0.020 0.000 2.821 59 T HA -0.242 4.091 4.350 -0.028 0.000 0.267 59 T C 1.889 176.574 174.700 -0.025 0.000 1.046 59 T CA 5.608 67.692 62.100 -0.027 0.000 1.139 59 T CB -0.412 68.436 68.868 -0.033 0.000 0.871 59 T HN -0.290 7.837 8.240 -0.019 0.101 0.454 60 R N 1.287 121.775 120.500 -0.019 0.000 2.081 60 R HA -0.325 4.005 4.340 -0.017 0.000 0.235 60 R C 2.140 178.434 176.300 -0.010 0.000 1.131 60 R CA 2.832 58.924 56.100 -0.014 0.000 0.960 60 R CB -0.558 29.738 30.300 -0.007 0.000 0.856 60 R HN 0.408 8.473 8.270 -0.017 0.195 0.436 61 E N -0.671 119.524 120.200 -0.009 0.000 2.110 61 E HA -0.359 3.990 4.350 -0.002 0.000 0.193 61 E C 2.514 179.107 176.600 -0.010 0.000 0.988 61 E CA 2.965 59.361 56.400 -0.006 0.000 0.804 61 E CB -0.398 29.299 29.700 -0.005 0.000 0.745 61 E HN -0.290 7.994 8.360 -0.010 0.070 0.458 62 R N -0.499 119.991 120.500 -0.016 0.000 2.105 62 R HA -0.288 4.042 4.340 -0.018 0.000 0.239 62 R C 2.167 178.451 176.300 -0.025 0.000 1.135 62 R CA 2.274 58.361 56.100 -0.021 0.000 0.967 62 R CB -0.688 29.596 30.300 -0.026 0.000 0.861 62 R HN 0.106 8.160 8.270 -0.017 0.206 0.442 63 L N -0.842 120.365 121.223 -0.027 0.000 2.046 63 L HA -0.367 3.947 4.340 -0.043 0.000 0.208 63 L C 1.819 178.675 176.870 -0.023 0.000 1.077 63 L CA 3.716 58.536 54.840 -0.032 0.000 0.747 63 L CB -0.404 41.636 42.059 -0.031 0.000 0.896 63 L HN 0.195 8.318 8.230 -0.025 0.092 0.432 64 K N -0.539 119.855 120.400 -0.010 0.000 2.057 64 K HA -0.488 3.835 4.320 0.005 0.000 0.207 64 K C 2.164 178.761 176.600 -0.004 0.000 1.049 64 K CA 3.737 60.024 56.287 -0.000 0.000 0.931 64 K CB -0.219 32.285 32.500 0.007 0.000 0.714 64 K HN -0.490 7.657 8.250 -0.009 0.097 0.440 65 A N -1.455 121.359 122.820 -0.009 0.000 1.933 65 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 65 A C 1.995 179.568 177.584 -0.018 0.000 1.175 65 A CA 2.927 54.957 52.037 -0.011 0.000 0.628 65 A CB -0.927 18.066 19.000 -0.012 0.000 0.814 65 A HN 0.302 8.274 8.150 -0.010 0.172 0.444 66 A N -1.766 121.037 122.820 -0.028 0.000 1.902 66 A HA -0.309 3.988 4.320 -0.039 0.000 0.217 66 A C 1.879 179.434 177.584 -0.048 0.000 1.181 66 A CA 2.849 54.861 52.037 -0.042 0.000 0.623 66 A CB -0.739 18.228 19.000 -0.055 0.000 0.818 66 A HN 0.638 8.558 8.150 -0.027 0.214 0.443 67 A N -1.682 121.113 122.820 -0.041 0.000 1.883 67 A HA -0.445 3.834 4.320 -0.069 0.000 0.217 67 A C 2.250 179.827 177.584 -0.012 0.000 1.186 67 A CA 3.055 55.072 52.037 -0.034 0.000 0.624 67 A CB -0.817 18.180 19.000 -0.005 0.000 0.822 67 A HN 0.381 8.313 8.150 -0.033 0.199 0.444 68 Q N -2.192 117.606 119.800 -0.003 0.000 2.119 68 Q HA -0.285 4.065 4.340 0.016 0.000 0.201 68 Q C 2.930 178.929 176.000 -0.001 0.000 0.972 68 Q CA 2.364 58.170 55.803 0.005 0.000 0.847 68 Q CB -0.421 28.320 28.738 0.006 0.000 0.903 68 Q HN 0.243 8.331 8.270 -0.005 0.179 0.433 69 S N -0.685 115.008 115.700 -0.012 0.000 2.402 69 S HA -0.174 4.291 4.470 -0.009 0.000 0.229 69 S C 1.276 175.865 174.600 -0.018 0.000 1.021 69 S CA 3.069 61.260 58.200 -0.015 0.000 0.974 69 S CB 0.207 63.394 63.200 -0.022 0.000 0.800 69 S HN 0.272 8.375 8.310 -0.016 0.197 0.484 70 I N -0.825 119.728 120.570 -0.029 0.000 3.928 70 I HA 0.043 4.197 4.170 -0.026 0.000 0.335 70 I C -1.825 174.287 176.117 -0.008 0.000 1.325 70 I CA -0.009 61.270 61.300 -0.035 0.000 1.107 70 I CB 0.645 38.595 38.000 -0.083 0.000 1.014 70 I HN -0.425 7.638 8.210 -0.034 0.126 0.400 71 D N -3.335 117.071 120.400 0.010 0.000 2.723 71 D HA -0.355 4.307 4.640 0.038 0.000 0.236 71 D C -1.675 174.673 176.300 0.079 0.000 1.138 71 D CA 1.821 55.846 54.000 0.041 0.000 0.676 71 D CB -2.395 38.433 40.800 0.046 0.000 1.069 71 D HN -0.456 7.711 8.370 0.002 0.204 0.430 72 R N -3.028 117.509 120.500 0.062 0.000 2.807 72 R HA 0.347 4.842 4.340 0.257 0.000 0.276 72 R C -1.340 175.040 176.300 0.132 0.000 0.979 72 R CA -1.838 54.342 56.100 0.133 0.000 0.928 72 R CB 2.999 33.260 30.300 -0.065 0.000 1.191 72 R HN 0.253 8.407 8.270 0.021 0.128 0.471 73 T N 1.976 116.668 114.554 0.230 0.000 2.913 73 T HA 0.230 4.657 4.350 0.128 0.000 0.297 73 T C -0.030 174.778 174.700 0.180 0.000 1.029 73 T CA -2.825 59.387 62.100 0.186 0.000 1.104 73 T CB 1.063 70.052 68.868 0.202 0.000 0.964 73 T HN 0.099 8.552 8.240 0.356 0.000 0.532 74 P HA -0.318 4.136 4.420 0.057 0.000 0.218 74 P C 1.135 178.523 177.300 0.148 0.000 1.154 74 P CA 3.162 66.323 63.100 0.103 0.000 0.872 74 P CB -0.022 31.732 31.700 0.090 0.000 0.790 75 H N -2.099 117.043 119.070 0.119 0.000 2.319 75 H HA -0.286 4.336 4.556 0.110 0.000 0.299 75 H C 2.019 177.496 175.328 0.248 0.000 1.092 75 H CA 4.379 60.513 56.048 0.145 0.000 1.302 75 H CB 0.121 29.956 29.762 0.123 0.000 1.373 75 H HN -0.471 7.975 8.280 0.291 0.009 0.497 76 W N -1.594 119.753 121.300 0.079 0.000 2.381 76 W HA -0.409 4.245 4.660 -0.010 0.000 0.301 76 W C 1.111 177.640 176.519 0.016 0.000 1.205 76 W CA 1.778 59.144 57.345 0.035 0.000 1.285 76 W CB 0.583 30.095 29.460 0.087 0.000 1.133 76 W HN -0.598 7.883 8.180 0.501 0.000 0.521 77 L N 0.345 121.543 121.223 -0.042 0.000 2.017 77 L HA -0.387 3.682 4.340 -0.452 0.000 0.208 77 L C 1.759 178.540 176.870 -0.148 0.000 1.073 77 L CA 3.033 57.742 54.840 -0.219 0.000 0.745 77 L CB -0.606 41.387 42.059 -0.110 0.000 0.894 77 L HN 0.743 8.926 8.230 0.120 0.119 0.432 78 I N -1.575 118.962 120.570 -0.055 0.000 2.226 78 I HA -0.647 3.494 4.170 -0.047 0.000 0.245 78 I C 1.777 177.875 176.117 -0.032 0.000 1.100 78 I CA 4.441 65.715 61.300 -0.042 0.000 1.374 78 I CB -0.428 37.559 38.000 -0.021 0.000 1.057 78 I HN 0.630 8.715 8.210 -0.010 0.119 0.413 79 K N -1.211 119.179 120.400 -0.015 0.000 2.002 79 K HA -0.454 3.897 4.320 0.052 0.000 0.209 79 K C 2.433 179.113 176.600 0.133 0.000 1.048 79 K CA 3.982 60.312 56.287 0.073 0.000 0.930 79 K CB -0.238 32.367 32.500 0.175 0.000 0.714 79 K HN -0.574 7.661 8.250 -0.025 0.000 0.438 80 Q N -1.091 118.679 119.800 -0.051 0.000 2.172 80 Q HA -0.239 4.221 4.340 0.201 0.000 0.200 80 Q C 2.362 178.270 176.000 -0.153 0.000 0.964 80 Q CA 2.778 58.484 55.803 -0.160 0.000 0.855 80 Q CB -0.851 27.439 28.738 -0.747 0.000 0.918 80 Q HN 0.129 8.288 8.270 -0.185 0.000 0.444 81 A N 0.668 123.409 122.820 -0.132 0.000 1.908 81 A HA -0.273 3.979 4.320 -0.114 0.000 0.218 81 A C 1.885 179.462 177.584 -0.011 0.000 1.181 81 A CA 2.872 54.856 52.037 -0.089 0.000 0.627 81 A CB -0.747 18.203 19.000 -0.083 0.000 0.818 81 A HN 0.789 8.629 8.150 -0.145 0.223 0.445 82 I N -2.483 118.108 120.570 0.034 0.000 2.400 82 I HA -0.238 3.985 4.170 0.089 0.000 0.248 82 I C 1.037 177.271 176.117 0.195 0.000 1.109 82 I CA 1.763 63.125 61.300 0.103 0.000 1.425 82 I CB 0.660 38.705 38.000 0.075 0.000 1.094 82 I HN -0.716 7.507 8.210 0.026 0.002 0.425 83 F N 1.109 121.085 119.950 0.044 0.000 2.163 83 F HA -0.310 4.249 4.527 0.054 0.000 0.297 83 F C 1.242 177.055 175.800 0.023 0.000 1.094 83 F CA 2.934 60.959 58.000 0.041 0.000 1.290 83 F CB -0.036 38.989 39.000 0.043 0.000 1.017 83 F HN 0.125 8.581 8.300 0.260 0.000 0.483 84 N N 0.182 118.517 118.700 -0.609 0.000 2.309 84 N HA -0.335 3.791 4.740 -1.023 0.000 0.182 84 N C 1.798 177.130 175.510 -0.298 0.000 1.018 84 N CA 2.170 54.825 53.050 -0.658 0.000 0.876 84 N CB -0.576 37.631 38.487 -0.466 0.000 0.972 84 N HN 0.652 8.699 8.380 -0.307 0.149 0.434 85 Y N 1.127 121.295 120.300 -0.221 0.000 2.181 85 Y HA -0.324 4.147 4.550 -0.131 0.000 0.288 85 Y C 1.465 177.298 175.900 -0.111 0.000 1.146 85 Y CA 3.408 61.429 58.100 -0.132 0.000 1.164 85 Y CB -0.138 38.275 38.460 -0.078 0.000 0.982 85 Y HN -0.814 7.357 8.280 0.018 0.119 0.515 86 L N -2.701 118.388 121.223 -0.223 0.000 2.056 86 L HA -0.506 3.607 4.340 -0.378 0.000 0.207 86 L C 1.995 178.716 176.870 -0.248 0.000 1.078 86 L CA 2.821 57.519 54.840 -0.237 0.000 0.749 86 L CB -0.533 41.531 42.059 0.008 0.000 0.901 86 L HN -0.569 7.549 8.230 -0.021 0.099 0.433 87 E N 0.048 120.075 120.200 -0.287 0.000 2.077 87 E HA -0.312 3.942 4.350 -0.160 0.000 0.193 87 E C 1.958 178.429 176.600 -0.216 0.000 0.989 87 E CA 2.860 59.105 56.400 -0.259 0.000 0.800 87 E CB -0.167 29.284 29.700 -0.416 0.000 0.746 87 E HN -0.162 7.784 8.360 -0.374 0.190 0.452 88 K N -1.924 118.327 120.400 -0.249 0.000 2.057 88 K HA -0.238 3.991 4.320 -0.152 0.000 0.206 88 K C 2.112 178.590 176.600 -0.203 0.000 1.050 88 K CA 2.582 58.751 56.287 -0.198 0.000 0.935 88 K CB 0.388 32.786 32.500 -0.169 0.000 0.715 88 K HN 0.028 7.916 8.250 -0.288 0.189 0.439 89 L N -5.597 115.444 121.223 -0.303 0.000 2.341 89 L HA 0.060 4.284 4.340 -0.193 0.000 0.214 89 L C 0.887 177.658 176.870 -0.165 0.000 1.115 89 L CA 1.494 56.180 54.840 -0.257 0.000 0.820 89 L CB 0.020 41.847 42.059 -0.388 0.000 0.944 89 L HN -0.544 7.438 8.230 -0.413 0.000 0.452 90 E N 0.000 120.110 120.200 -0.151 0.000 2.725 90 E HA 0.000 4.303 4.350 -0.078 0.000 0.291 90 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 90 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 90 E HN 0.000 8.117 8.360 -0.184 0.133 0.440