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 2jxi_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 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.231 176.300 -0.115 0.000 1.140 46 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 46 M CB 0.000 32.446 32.600 -0.256 0.000 1.302 47 A N 2.087 124.853 122.820 -0.091 0.000 2.985 47 A HA 0.252 nan 4.320 nan 0.000 0.303 47 A C -0.693 176.846 177.584 -0.075 0.000 1.048 47 A CA -0.393 51.601 52.037 -0.071 0.000 1.016 47 A CB 0.186 19.162 19.000 -0.040 0.000 1.118 47 A HN 0.290 8.391 8.150 -0.081 0.000 0.529 48 T N -0.075 114.409 114.554 -0.116 0.000 2.759 48 T HA -0.051 nan 4.350 nan 0.000 0.273 48 T C -0.084 174.565 174.700 -0.085 0.000 0.938 48 T CA 0.230 62.263 62.100 -0.112 0.000 1.197 48 T CB -0.989 67.769 68.868 -0.185 0.000 0.887 48 T HN -0.363 7.718 8.240 -0.156 0.066 0.540 49 T N 6.462 120.986 114.554 -0.050 0.000 2.918 49 T HA 0.139 nan 4.350 nan 0.000 0.283 49 T C -0.129 174.559 174.700 -0.021 0.000 1.001 49 T CA -0.917 61.164 62.100 -0.032 0.000 1.041 49 T CB 0.626 69.482 68.868 -0.020 0.000 1.028 49 T HN 0.129 8.344 8.240 -0.041 0.000 0.511 50 T N 4.508 119.057 114.554 -0.008 0.000 2.738 50 T HA 0.095 nan 4.350 nan 0.000 0.293 50 T C -0.343 174.357 174.700 0.001 0.000 0.913 50 T CA 0.273 62.375 62.100 0.003 0.000 1.103 50 T CB -0.298 68.578 68.868 0.013 0.000 0.880 50 T HN 0.017 8.252 8.240 -0.007 0.000 0.526 51 L N 4.428 125.652 121.223 0.000 0.000 2.319 51 L HA 0.350 nan 4.340 nan 0.000 0.267 51 L C 1.159 178.029 176.870 -0.000 0.000 1.011 51 L CA -0.580 54.260 54.840 -0.001 0.000 0.818 51 L CB 2.102 44.160 42.059 -0.002 0.000 1.316 51 L HN 0.126 8.357 8.230 0.001 0.000 0.432 52 G N 2.375 111.174 108.800 -0.002 0.000 3.213 52 G HA2 0.081 nan 3.960 nan 0.000 0.263 52 G HA3 0.081 nan 3.960 nan 0.000 0.263 52 G C -0.844 174.053 174.900 -0.005 0.000 0.829 52 G CA -0.473 44.626 45.100 -0.003 0.000 1.983 52 G HN 0.354 8.643 8.290 -0.002 0.000 0.616 53 V N 1.788 121.698 119.914 -0.005 0.000 2.583 53 V HA -0.064 nan 4.120 nan 0.000 0.287 53 V C 0.358 176.445 176.094 -0.011 0.000 1.051 53 V CA 0.094 62.389 62.300 -0.010 0.000 1.010 53 V CB 0.555 32.372 31.823 -0.011 0.000 0.988 53 V HN -0.599 7.531 8.190 -0.003 0.058 0.478 54 K N 5.877 126.269 120.400 -0.014 0.000 2.248 54 K HA 0.240 nan 4.320 nan 0.000 0.281 54 K C -0.675 175.914 176.600 -0.018 0.000 1.054 54 K CA -0.348 55.930 56.287 -0.014 0.000 0.903 54 K CB 0.505 32.997 32.500 -0.014 0.000 1.077 54 K HN 0.142 8.382 8.250 -0.016 0.000 0.474 55 L N 2.623 123.837 121.223 -0.015 0.000 2.354 55 L HA 0.257 nan 4.340 nan 0.000 0.264 55 L C -0.633 176.230 176.870 -0.013 0.000 1.008 55 L CA -0.740 54.090 54.840 -0.017 0.000 0.819 55 L CB 2.035 44.086 42.059 -0.014 0.000 1.339 55 L HN 0.176 8.398 8.230 -0.012 0.000 0.420 56 D N 1.571 121.963 120.400 -0.014 0.000 2.348 56 D HA 0.011 nan 4.640 nan 0.000 0.249 56 D C -0.217 176.079 176.300 -0.008 0.000 1.110 56 D CA -0.712 53.282 54.000 -0.010 0.000 0.967 56 D CB 2.657 43.450 40.800 -0.011 0.000 1.139 56 D HN -0.063 8.298 8.370 -0.016 0.000 0.466 57 D N 0.661 121.058 120.400 -0.006 0.000 2.078 57 D HA -0.130 nan 4.640 nan 0.000 0.193 57 D C 0.218 176.516 176.300 -0.003 0.000 0.990 57 D CA 4.650 58.647 54.000 -0.004 0.000 0.827 57 D CB -0.950 39.847 40.800 -0.004 0.000 0.975 57 D HN 0.205 8.572 8.370 -0.006 0.000 0.451 58 P HA -0.036 nan 4.420 nan 0.000 0.220 58 P C 1.224 178.524 177.300 -0.000 0.000 1.148 58 P CA 2.352 65.452 63.100 -0.001 0.000 0.803 58 P CB -0.417 31.283 31.700 -0.001 0.000 0.782 59 T N 1.526 116.078 114.554 -0.003 0.000 2.867 59 T HA -0.164 nan 4.350 nan 0.000 0.268 59 T C 2.347 177.047 174.700 -0.000 0.000 1.057 59 T CA 4.218 66.316 62.100 -0.004 0.000 1.136 59 T CB -0.631 68.231 68.868 -0.011 0.000 0.874 59 T HN 0.016 8.224 8.240 -0.005 0.028 0.466 60 R N 1.558 122.058 120.500 -0.000 0.000 2.070 60 R HA -0.356 nan 4.340 nan 0.000 0.233 60 R C 1.942 178.247 176.300 0.008 0.000 1.137 60 R CA 3.855 59.957 56.100 0.003 0.000 0.945 60 R CB -0.375 29.925 30.300 0.000 0.000 0.845 60 R HN -0.339 7.798 8.270 -0.002 0.131 0.430 61 E N -1.342 118.861 120.200 0.006 0.000 2.110 61 E HA -0.344 nan 4.350 nan 0.000 0.193 61 E C 2.600 179.208 176.600 0.012 0.000 0.988 61 E CA 3.031 59.437 56.400 0.009 0.000 0.804 61 E CB -0.468 29.236 29.700 0.006 0.000 0.745 61 E HN -0.658 7.704 8.360 0.004 0.000 0.458 62 R N -0.827 119.679 120.500 0.011 0.000 2.096 62 R HA -0.240 nan 4.340 nan 0.000 0.235 62 R C 2.571 178.883 176.300 0.019 0.000 1.127 62 R CA 2.452 58.560 56.100 0.013 0.000 0.968 62 R CB -0.350 29.955 30.300 0.010 0.000 0.861 62 R HN -0.552 7.713 8.270 0.008 0.009 0.440 63 L N -0.609 120.626 121.223 0.020 0.000 2.056 63 L HA -0.250 nan 4.340 nan 0.000 0.207 63 L C 1.409 178.301 176.870 0.038 0.000 1.078 63 L CA 2.990 57.847 54.840 0.029 0.000 0.749 63 L CB -0.120 41.954 42.059 0.026 0.000 0.901 63 L HN -0.251 7.890 8.230 0.015 0.098 0.433 64 K N -0.793 119.627 120.400 0.033 0.000 2.097 64 K HA -0.378 nan 4.320 nan 0.000 0.205 64 K C 2.156 178.776 176.600 0.034 0.000 1.050 64 K CA 3.259 59.568 56.287 0.036 0.000 0.938 64 K CB -0.034 32.483 32.500 0.027 0.000 0.718 64 K HN -0.390 7.793 8.250 0.025 0.082 0.442 65 A N -1.854 120.983 122.820 0.027 0.000 1.933 65 A HA -0.189 nan 4.320 nan 0.000 0.218 65 A C 1.949 179.551 177.584 0.029 0.000 1.175 65 A CA 2.806 54.858 52.037 0.024 0.000 0.628 65 A CB -0.841 18.170 19.000 0.019 0.000 0.814 65 A HN 0.114 8.278 8.150 0.024 0.000 0.444 66 A N -2.343 120.497 122.820 0.033 0.000 1.933 66 A HA -0.295 nan 4.320 nan 0.000 0.218 66 A C 1.736 179.348 177.584 0.046 0.000 1.175 66 A CA 2.733 54.794 52.037 0.039 0.000 0.628 66 A CB -0.758 18.267 19.000 0.042 0.000 0.814 66 A HN -0.158 7.932 8.150 0.032 0.080 0.444 67 A N -2.135 120.716 122.820 0.053 0.000 1.908 67 A HA -0.357 nan 4.320 nan 0.000 0.218 67 A C 2.347 179.959 177.584 0.046 0.000 1.181 67 A CA 3.051 55.126 52.037 0.062 0.000 0.627 67 A CB -0.960 18.085 19.000 0.074 0.000 0.818 67 A HN -0.353 7.719 8.150 0.050 0.108 0.445 68 Q N -1.933 117.889 119.800 0.036 0.000 2.119 68 Q HA -0.269 nan 4.340 nan 0.000 0.201 68 Q C 3.313 179.326 176.000 0.022 0.000 0.972 68 Q CA 2.492 58.310 55.803 0.025 0.000 0.847 68 Q CB -0.639 28.111 28.738 0.021 0.000 0.903 68 Q HN -0.305 7.883 8.270 0.036 0.103 0.433 69 S N 1.033 116.749 115.700 0.025 0.000 2.382 69 S HA -0.243 nan 4.470 nan 0.000 0.228 69 S C 1.338 175.953 174.600 0.025 0.000 1.027 69 S CA 3.365 61.579 58.200 0.023 0.000 0.991 69 S CB -0.023 63.193 63.200 0.026 0.000 0.823 69 S HN -0.481 7.763 8.310 0.028 0.083 0.469 70 I N -0.385 120.204 120.570 0.032 0.000 3.684 70 I HA -0.043 nan 4.170 nan 0.000 0.304 70 I C -1.190 174.940 176.117 0.023 0.000 1.278 70 I CA -0.452 60.868 61.300 0.034 0.000 1.272 70 I CB 0.739 38.770 38.000 0.052 0.000 1.029 70 I HN -0.604 7.628 8.210 0.038 0.000 0.458 71 D N 0.430 120.839 120.400 0.016 0.000 2.705 71 D HA -0.383 nan 4.640 nan 0.000 0.240 71 D C -1.501 174.793 176.300 -0.011 0.000 1.137 71 D CA 1.223 55.223 54.000 0.000 0.000 0.677 71 D CB -0.490 40.304 40.800 -0.009 0.000 1.049 71 D HN -0.580 7.596 8.370 0.020 0.206 0.427 72 R N -2.570 117.936 120.500 0.010 0.000 2.771 72 R HA 0.284 nan 4.340 nan 0.000 0.274 72 R C -1.284 175.045 176.300 0.048 0.000 0.987 72 R CA -2.150 53.955 56.100 0.008 0.000 0.908 72 R CB 2.503 32.840 30.300 0.061 0.000 1.213 72 R HN 0.156 8.339 8.270 0.026 0.103 0.468 73 T N 2.719 117.306 114.554 0.056 0.000 2.901 73 T HA 0.274 nan 4.350 nan 0.000 0.301 73 T C 0.212 175.019 174.700 0.177 0.000 1.012 73 T CA -2.223 59.941 62.100 0.108 0.000 1.135 73 T CB 0.773 69.711 68.868 0.117 0.000 0.936 73 T HN 0.073 8.310 8.240 -0.004 0.000 0.539 74 P HA -0.333 nan 4.420 nan 0.000 0.216 74 P C 0.831 178.255 177.300 0.207 0.000 1.154 74 P CA 3.046 66.230 63.100 0.139 0.000 0.865 74 P CB 0.068 31.823 31.700 0.092 0.000 0.789 75 H N -2.800 116.337 119.070 0.111 0.000 2.353 75 H HA -0.294 nan 4.556 nan 0.000 0.300 75 H C 2.216 177.617 175.328 0.122 0.000 1.090 75 H CA 2.237 58.345 56.048 0.100 0.000 1.327 75 H CB 0.391 30.219 29.762 0.109 0.000 1.383 75 H HN -0.608 7.838 8.280 0.290 0.009 0.508 76 W N -0.612 120.714 121.300 0.044 0.000 2.409 76 W HA -0.241 nan 4.660 nan 0.000 0.299 76 W C 1.710 178.226 176.519 -0.004 0.000 1.203 76 W CA 2.847 60.168 57.345 -0.040 0.000 1.298 76 W CB 0.672 30.113 29.460 -0.032 0.000 1.127 76 W HN -0.566 7.774 8.180 0.438 0.102 0.528 77 L N 0.182 121.559 121.223 0.257 0.000 2.131 77 L HA -0.377 nan 4.340 nan 0.000 0.210 77 L C 2.031 178.957 176.870 0.094 0.000 1.092 77 L CA 3.343 58.283 54.840 0.167 0.000 0.759 77 L CB -0.825 41.319 42.059 0.142 0.000 0.903 77 L HN 0.305 8.633 8.230 0.288 0.075 0.435 78 I N -1.689 118.928 120.570 0.079 0.000 2.163 78 I HA -0.626 nan 4.170 nan 0.000 0.243 78 I C 1.695 177.815 176.117 0.005 0.000 1.085 78 I CA 4.389 65.719 61.300 0.049 0.000 1.347 78 I CB -0.529 37.517 38.000 0.076 0.000 1.044 78 I HN -0.291 7.969 8.210 0.115 0.019 0.408 79 K N -1.627 118.730 120.400 -0.072 0.000 2.097 79 K HA -0.325 nan 4.320 nan 0.000 0.205 79 K C 2.768 179.345 176.600 -0.038 0.000 1.050 79 K CA 3.186 59.396 56.287 -0.130 0.000 0.938 79 K CB -0.452 31.833 32.500 -0.358 0.000 0.718 79 K HN -0.722 7.466 8.250 -0.103 0.000 0.442 80 Q N -1.334 118.457 119.800 -0.014 0.000 2.119 80 Q HA -0.238 nan 4.340 nan 0.000 0.201 80 Q C 2.454 178.549 176.000 0.158 0.000 0.972 80 Q CA 2.384 58.249 55.803 0.104 0.000 0.847 80 Q CB -0.598 28.230 28.738 0.151 0.000 0.903 80 Q HN -0.294 7.874 8.270 -0.041 0.078 0.433 81 A N 0.374 123.262 122.820 0.112 0.000 1.883 81 A HA -0.281 nan 4.320 nan 0.000 0.217 81 A C 2.309 179.967 177.584 0.125 0.000 1.186 81 A CA 3.104 55.203 52.037 0.105 0.000 0.624 81 A CB -0.779 18.259 19.000 0.063 0.000 0.822 81 A HN 0.514 8.609 8.150 0.085 0.106 0.444 82 I N -1.790 118.846 120.570 0.109 0.000 2.353 82 I HA -0.369 nan 4.170 nan 0.000 0.248 82 I C 1.071 177.307 176.117 0.197 0.000 1.119 82 I CA 2.079 63.451 61.300 0.120 0.000 1.417 82 I CB 0.023 38.064 38.000 0.069 0.000 1.078 82 I HN -0.876 7.385 8.210 0.085 0.000 0.421 83 F N 0.239 120.219 119.950 0.050 0.000 2.146 83 F HA -0.457 nan 4.527 nan 0.000 0.298 83 F C 1.552 177.388 175.800 0.060 0.000 1.096 83 F CA 3.753 61.778 58.000 0.041 0.000 1.275 83 F CB 0.323 39.324 39.000 0.002 0.000 1.008 83 F HN -0.409 8.065 8.300 0.290 0.000 0.480 84 N N -0.974 117.842 118.700 0.193 0.000 2.309 84 N HA -0.374 nan 4.740 nan 0.000 0.182 84 N C 1.826 177.366 175.510 0.050 0.000 1.018 84 N CA 2.968 56.079 53.050 0.102 0.000 0.876 84 N CB 0.306 38.883 38.487 0.149 0.000 0.972 84 N HN 0.433 8.862 8.380 0.272 0.114 0.434 85 Y N 1.695 121.978 120.300 -0.029 0.000 2.128 85 Y HA -0.372 nan 4.550 nan 0.000 0.284 85 Y C 1.615 177.466 175.900 -0.080 0.000 1.154 85 Y CA 3.781 61.858 58.100 -0.038 0.000 1.149 85 Y CB -0.006 38.442 38.460 -0.021 0.000 0.976 85 Y HN -0.542 7.748 8.280 0.230 0.128 0.505 86 L N -3.828 117.292 121.223 -0.172 0.000 2.217 86 L HA -0.408 nan 4.340 nan 0.000 0.211 86 L C 2.182 178.871 176.870 -0.302 0.000 1.107 86 L CA 2.390 57.054 54.840 -0.292 0.000 0.783 86 L CB -0.511 41.403 42.059 -0.241 0.000 0.919 86 L HN -0.647 7.570 8.230 -0.021 0.000 0.442 87 E N 0.409 120.437 120.200 -0.286 0.000 2.072 87 E HA -0.259 nan 4.350 nan 0.000 0.190 87 E C 1.794 178.306 176.600 -0.147 0.000 0.982 87 E CA 2.663 58.933 56.400 -0.216 0.000 0.803 87 E CB -0.188 29.415 29.700 -0.161 0.000 0.755 87 E HN -0.516 7.542 8.360 -0.270 0.139 0.453 88 K N -1.927 118.388 120.400 -0.141 0.000 2.097 88 K HA -0.233 nan 4.320 nan 0.000 0.206 88 K C 1.895 178.408 176.600 -0.145 0.000 1.049 88 K CA 2.648 58.866 56.287 -0.115 0.000 0.933 88 K CB 0.430 32.880 32.500 -0.084 0.000 0.717 88 K HN 0.022 8.083 8.250 -0.144 0.102 0.442 89 L N -7.017 114.072 121.223 -0.224 0.000 2.298 89 L HA 0.096 nan 4.340 nan 0.000 0.209 89 L C 0.212 176.989 176.870 -0.155 0.000 1.084 89 L CA 0.528 55.248 54.840 -0.202 0.000 0.816 89 L CB 0.475 42.364 42.059 -0.284 0.000 0.967 89 L HN -0.636 7.416 8.230 -0.296 0.000 0.460 90 E N 0.000 120.099 120.200 -0.168 0.000 2.725 90 E HA 0.000 nan 4.350 nan 0.000 0.291 90 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 90 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 90 E HN 0.000 8.137 8.360 -0.206 0.100 0.440