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 2i9f_1_D DATA FIRST_RESID 6 DATA SEQUENCE HHHXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXEPGDLR DATA SEQUENCE HDLNQQERAT LSSNVQRFFX IGHGSLTADA GGLTYTVSWV PTKQIQRKVA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.270 175.328 -0.097 0.000 0.993 6 H CA 0.000 55.941 56.048 -0.178 0.000 1.023 6 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 7 H N 0.660 119.781 119.070 0.085 0.000 2.679 7 H HA 0.087 4.642 4.556 -0.001 0.000 0.369 7 H C 0.660 176.058 175.328 0.117 0.000 1.178 7 H CA 0.034 56.135 56.048 0.088 0.000 1.419 7 H CB 0.670 30.461 29.762 0.049 0.000 1.458 7 H HN 0.409 nan 8.280 nan 0.000 0.605 51 P HA 0.064 nan 4.420 nan 0.000 0.271 51 P C 0.778 178.082 177.300 0.007 0.000 1.218 51 P CA -0.143 62.922 63.100 -0.058 0.000 0.780 51 P CB 0.886 32.657 31.700 0.119 0.000 0.901 52 G N 1.443 110.238 108.800 -0.009 0.000 3.279 52 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.230 52 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.230 52 G C 0.351 175.244 174.900 -0.013 0.000 1.230 52 G CA -0.207 44.844 45.100 -0.082 0.000 0.891 52 G HN 0.606 nan 8.290 nan 0.000 0.518 53 D N -0.142 120.288 120.400 0.051 0.000 2.376 53 D HA 0.079 4.718 4.640 -0.001 0.000 0.281 53 D C 1.905 178.249 176.300 0.073 0.000 1.215 53 D CA -0.834 53.198 54.000 0.053 0.000 1.062 53 D CB -0.082 40.754 40.800 0.060 0.000 1.124 53 D HN -0.018 nan 8.370 nan 0.000 0.550 54 L N -1.094 120.162 121.223 0.054 0.000 2.191 54 L HA -0.072 4.268 4.340 -0.001 0.000 0.212 54 L C 2.672 179.582 176.870 0.067 0.000 1.103 54 L CA 0.971 55.840 54.840 0.048 0.000 0.769 54 L CB -0.387 41.678 42.059 0.010 0.000 0.908 54 L HN 0.256 nan 8.230 nan 0.000 0.438 55 R N -1.192 119.356 120.500 0.079 0.000 2.127 55 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 55 R C 2.297 178.636 176.300 0.064 0.000 1.134 55 R CA 1.006 57.149 56.100 0.072 0.000 0.975 55 R CB -0.527 29.820 30.300 0.078 0.000 0.865 55 R HN 0.430 nan 8.270 nan 0.000 0.447 56 H N 0.830 119.904 119.070 0.005 0.000 2.426 56 H HA -0.144 4.411 4.556 -0.001 0.000 0.298 56 H C 0.467 175.795 175.328 -0.000 0.000 1.107 56 H CA 1.537 57.583 56.048 -0.004 0.000 1.298 56 H CB 0.271 30.028 29.762 -0.009 0.000 1.377 56 H HN 0.199 nan 8.280 nan 0.000 0.519 57 D N 0.156 120.570 120.400 0.024 0.000 2.340 57 D HA 0.146 4.785 4.640 -0.001 0.000 0.217 57 D C 0.242 176.526 176.300 -0.027 0.000 1.081 57 D CA 0.092 54.089 54.000 -0.006 0.000 0.842 57 D CB 0.737 41.568 40.800 0.052 0.000 0.934 57 D HN 0.297 nan 8.370 nan 0.000 0.511 58 L N 1.126 122.331 121.223 -0.030 0.000 2.333 58 L HA 0.312 4.651 4.340 -0.001 0.000 0.269 58 L C 0.765 177.619 176.870 -0.026 0.000 1.010 58 L CA -1.008 53.825 54.840 -0.013 0.000 0.818 58 L CB 1.921 43.990 42.059 0.016 0.000 1.306 58 L HN -0.080 nan 8.230 nan 0.000 0.430 59 N N 0.427 119.119 118.700 -0.014 0.000 2.413 59 N HA 0.055 4.795 4.740 -0.001 0.000 0.266 59 N C 0.273 175.782 175.510 -0.001 0.000 1.238 59 N CA -0.762 52.279 53.050 -0.016 0.000 0.972 59 N CB 1.088 39.568 38.487 -0.012 0.000 1.210 59 N HN 0.618 nan 8.380 nan 0.000 0.547 60 Q N -0.163 119.636 119.800 -0.001 0.000 2.181 60 Q HA -0.244 4.096 4.340 -0.001 0.000 0.205 60 Q C 1.731 177.739 176.000 0.014 0.000 0.980 60 Q CA 1.750 57.558 55.803 0.008 0.000 0.862 60 Q CB -0.086 28.656 28.738 0.006 0.000 0.905 60 Q HN 0.776 nan 8.270 nan 0.000 0.429 61 Q N -0.031 119.776 119.800 0.013 0.000 2.137 61 Q HA -0.127 4.212 4.340 -0.001 0.000 0.198 61 Q C 1.488 177.503 176.000 0.026 0.000 0.960 61 Q CA 0.979 56.791 55.803 0.016 0.000 0.847 61 Q CB 0.123 28.868 28.738 0.012 0.000 0.915 61 Q HN 0.429 nan 8.270 nan 0.000 0.448 62 E N 0.261 120.478 120.200 0.029 0.000 2.077 62 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 62 E C 2.179 178.816 176.600 0.062 0.000 0.989 62 E CA 1.062 57.489 56.400 0.044 0.000 0.800 62 E CB 0.053 29.774 29.700 0.036 0.000 0.746 62 E HN 0.282 nan 8.360 nan 0.000 0.452 63 R N 0.566 121.096 120.500 0.051 0.000 2.075 63 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 63 R C 2.382 178.716 176.300 0.058 0.000 1.126 63 R CA 1.074 57.212 56.100 0.063 0.000 0.963 63 R CB -0.330 29.999 30.300 0.048 0.000 0.858 63 R HN 0.106 nan 8.270 nan 0.000 0.435 64 A N 0.566 123.408 122.820 0.037 0.000 1.873 64 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 64 A C 2.169 179.766 177.584 0.023 0.000 1.193 64 A CA 2.242 54.292 52.037 0.022 0.000 0.629 64 A CB -1.094 17.914 19.000 0.013 0.000 0.826 64 A HN 0.316 nan 8.150 nan 0.000 0.447 65 T N 0.596 115.171 114.554 0.035 0.000 2.684 65 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 65 T C 1.826 176.563 174.700 0.062 0.000 1.036 65 T CA 1.543 63.666 62.100 0.038 0.000 1.148 65 T CB -0.451 68.450 68.868 0.055 0.000 0.863 65 T HN 0.370 nan 8.240 nan 0.000 0.436 66 L N 1.599 122.897 121.223 0.126 0.000 2.083 66 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 66 L C 2.970 179.910 176.870 0.117 0.000 1.083 66 L CA 1.525 56.497 54.840 0.219 0.000 0.752 66 L CB -0.884 41.373 42.059 0.330 0.000 0.899 66 L HN 0.421 nan 8.230 nan 0.000 0.433 67 S N -1.292 114.448 115.700 0.066 0.000 2.382 67 S HA -0.166 4.303 4.470 -0.001 0.000 0.228 67 S C 2.099 176.669 174.600 -0.049 0.000 1.027 67 S CA 1.440 59.651 58.200 0.019 0.000 0.991 67 S CB -0.347 62.859 63.200 0.010 0.000 0.823 67 S HN 0.318 nan 8.310 nan 0.000 0.469 68 S N 2.639 118.301 115.700 -0.063 0.000 2.368 68 S HA -0.021 4.449 4.470 -0.001 0.000 0.224 68 S C 1.867 176.327 174.600 -0.235 0.000 1.029 68 S CA 1.138 59.265 58.200 -0.120 0.000 0.988 68 S CB -0.656 62.489 63.200 -0.092 0.000 0.838 68 S HN 0.579 nan 8.310 nan 0.000 0.462 69 N N 1.338 119.879 118.700 -0.265 0.000 2.104 69 N HA -0.071 4.669 4.740 -0.001 0.000 0.190 69 N C 1.634 176.654 175.510 -0.817 0.000 1.024 69 N CA 0.936 53.617 53.050 -0.616 0.000 0.853 69 N CB -0.682 37.564 38.487 -0.401 0.000 1.008 69 N HN 0.204 nan 8.380 nan 0.000 0.424 70 V N 0.896 120.598 119.914 -0.354 0.000 2.379 70 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 70 V C 2.466 178.534 176.094 -0.044 0.000 1.044 70 V CA 1.461 63.693 62.300 -0.113 0.000 1.036 70 V CB -0.569 31.258 31.823 0.007 0.000 0.664 70 V HN 0.346 nan 8.190 nan 0.000 0.453 71 Q N 0.148 119.877 119.800 -0.119 0.000 2.050 71 Q HA -0.291 4.049 4.340 -0.001 0.000 0.202 71 Q C 2.393 178.345 176.000 -0.081 0.000 0.980 71 Q CA 2.097 57.834 55.803 -0.110 0.000 0.840 71 Q CB -0.109 28.552 28.738 -0.128 0.000 0.898 71 Q HN 0.475 nan 8.270 nan 0.000 0.424 72 R N 0.182 120.566 120.500 -0.193 0.000 2.082 72 R HA -0.176 4.164 4.340 -0.001 0.000 0.234 72 R C 1.869 178.122 176.300 -0.079 0.000 1.136 72 R CA 2.180 58.157 56.100 -0.205 0.000 0.935 72 R CB -1.166 28.905 30.300 -0.382 0.000 0.842 72 R HN 0.321 nan 8.270 nan 0.000 0.430 73 F N -0.095 119.865 119.950 0.016 0.000 2.147 73 F HA -0.088 4.438 4.527 -0.001 0.000 0.301 73 F C 1.485 177.351 175.800 0.110 0.000 1.084 73 F CA 0.805 58.868 58.000 0.104 0.000 1.268 73 F CB -1.082 37.949 39.000 0.052 0.000 1.009 73 F HN 0.017 nan 8.300 nan 0.000 0.486 77 G N 1.437 110.103 108.800 -0.224 0.000 2.176 77 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.253 77 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.253 77 G C 0.008 174.803 174.900 -0.175 0.000 0.979 77 G CA 0.673 45.638 45.100 -0.225 0.000 0.641 77 G HN 0.758 nan 8.290 nan 0.000 0.530 78 H N 0.030 119.132 119.070 0.053 0.000 2.551 78 H HA 0.507 5.063 4.556 0.000 0.000 0.358 78 H C 1.123 176.499 175.328 0.079 0.000 1.151 78 H CA 0.556 56.628 56.048 0.039 0.000 1.374 78 H CB 1.221 30.982 29.762 -0.001 0.000 1.473 78 H HN 1.279 nan 8.280 nan 0.000 0.574 79 G N 0.423 109.284 108.800 0.102 0.000 2.693 79 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.226 79 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.226 79 G C -0.532 174.338 174.900 -0.050 0.000 1.354 79 G CA -0.194 44.853 45.100 -0.087 0.000 0.873 79 G HN 0.812 nan 8.290 nan 0.000 0.562 80 S N -1.134 114.470 115.700 -0.160 0.000 2.672 80 S HA 0.586 5.056 4.470 -0.001 0.000 0.291 80 S C -0.832 173.806 174.600 0.064 0.000 1.145 80 S CA -0.317 57.862 58.200 -0.034 0.000 1.013 80 S CB 1.324 64.494 63.200 -0.050 0.000 1.017 80 S HN 1.708 nan 8.310 nan 0.000 0.487 81 L N 6.165 127.478 121.223 0.150 0.000 2.262 81 L HA 0.712 5.051 4.340 -0.001 0.000 0.288 81 L C 0.103 177.039 176.870 0.111 0.000 1.035 81 L CA 0.399 55.371 54.840 0.219 0.000 0.820 81 L CB 1.145 43.303 42.059 0.165 0.000 1.204 81 L HN 0.873 nan 8.230 nan 0.000 0.424 82 T N 1.750 116.369 114.554 0.107 0.000 2.930 82 T HA 0.851 5.200 4.350 -0.001 0.000 0.290 82 T C 0.706 175.448 174.700 0.069 0.000 1.052 82 T CA -0.246 61.894 62.100 0.067 0.000 1.017 82 T CB 1.428 70.322 68.868 0.043 0.000 1.137 82 T HN 0.625 nan 8.240 nan 0.000 0.511 83 A N 1.704 124.553 122.820 0.049 0.000 2.877 83 A HA 0.195 4.515 4.320 -0.001 0.000 0.167 83 A C 1.098 178.707 177.584 0.042 0.000 1.210 83 A CA 0.951 53.014 52.037 0.043 0.000 0.889 83 A CB -1.269 17.750 19.000 0.031 0.000 0.935 83 A HN 0.925 nan 8.150 nan 0.000 0.544 84 D N -2.242 118.177 120.400 0.031 0.000 1.944 84 D HA 0.365 5.004 4.640 -0.001 0.000 0.262 84 D C 1.109 177.426 176.300 0.029 0.000 1.127 84 D CA 1.878 55.895 54.000 0.028 0.000 0.957 84 D CB -0.189 40.623 40.800 0.021 0.000 1.227 84 D HN 1.253 nan 8.370 nan 0.000 0.483 85 A N -1.932 120.902 122.820 0.023 0.000 3.410 85 A HA 0.174 4.494 4.320 -0.001 0.000 0.253 85 A C 1.041 178.636 177.584 0.019 0.000 1.178 85 A CA 1.358 53.408 52.037 0.021 0.000 1.334 85 A CB -2.138 16.878 19.000 0.026 0.000 1.097 85 A HN 1.682 nan 8.150 nan 0.000 0.921 86 G N -2.038 106.773 108.800 0.019 0.000 3.144 86 G HA2 0.505 4.464 3.960 -0.001 0.000 0.247 86 G HA3 0.505 4.464 3.960 -0.001 0.000 0.247 86 G C 0.863 175.776 174.900 0.022 0.000 0.899 86 G CA 0.953 46.063 45.100 0.018 0.000 0.822 86 G HN 3.108 nan 8.290 nan 0.000 0.362 87 G N 0.639 109.455 108.800 0.026 0.000 2.384 87 G HA2 0.228 4.187 3.960 -0.001 0.000 0.200 87 G HA3 0.228 4.187 3.960 -0.001 0.000 0.200 87 G C -0.383 174.544 174.900 0.045 0.000 1.205 87 G CA -0.306 44.813 45.100 0.032 0.000 1.116 87 G HN 1.490 nan 8.290 nan 0.000 0.547 88 L N 0.472 121.729 121.223 0.058 0.000 2.342 88 L HA 0.727 5.067 4.340 -0.001 0.000 0.271 88 L C -0.088 176.842 176.870 0.101 0.000 1.008 88 L CA -0.788 54.103 54.840 0.086 0.000 0.818 88 L CB 2.492 44.612 42.059 0.102 0.000 1.296 88 L HN 0.676 nan 8.230 nan 0.000 0.427 89 T N 0.943 115.570 114.554 0.120 0.000 2.824 89 T HA 0.405 4.754 4.350 -0.001 0.000 0.282 89 T C -1.435 173.393 174.700 0.214 0.000 0.993 89 T CA -0.399 61.780 62.100 0.133 0.000 0.967 89 T CB 1.248 70.163 68.868 0.079 0.000 0.960 89 T HN 0.280 nan 8.240 nan 0.000 0.441 90 Y N 2.071 122.439 120.300 0.113 0.000 2.364 90 Y HA 0.647 5.197 4.550 -0.000 0.000 0.340 90 Y C -0.229 175.745 175.900 0.122 0.000 0.975 90 Y CA -0.613 57.578 58.100 0.150 0.000 1.089 90 Y CB 1.954 40.573 38.460 0.265 0.000 1.192 90 Y HN 0.618 nan 8.280 nan 0.000 0.454 91 T N 6.055 120.236 114.554 -0.622 0.000 2.971 91 T HA 0.645 4.995 4.350 -0.001 0.000 0.304 91 T C -2.272 172.053 174.700 -0.626 0.000 1.038 91 T CA -0.563 61.268 62.100 -0.449 0.000 1.007 91 T CB 0.815 69.579 68.868 -0.175 0.000 1.055 91 T HN 0.644 nan 8.240 nan 0.000 0.451 92 V N 4.082 123.792 119.914 -0.340 0.000 2.808 92 V HA 0.808 4.928 4.120 -0.001 0.000 0.308 92 V C -0.941 175.241 176.094 0.148 0.000 1.099 92 V CA -0.337 61.857 62.300 -0.176 0.000 0.920 92 V CB 2.535 34.260 31.823 -0.163 0.000 1.014 92 V HN 1.000 nan 8.190 nan 0.000 0.425 93 S N 6.026 121.791 115.700 0.109 0.000 2.503 93 S HA 0.907 5.377 4.470 -0.001 0.000 0.301 93 S C -1.255 173.476 174.600 0.218 0.000 1.087 93 S CA -0.404 57.910 58.200 0.190 0.000 1.042 93 S CB 1.502 64.711 63.200 0.014 0.000 1.043 93 S HN 1.107 nan 8.310 nan 0.000 0.489 94 W N -0.121 121.058 121.300 -0.201 0.000 3.057 94 W HA 0.661 5.321 4.660 0.000 0.000 0.328 94 W C -2.519 173.951 176.519 -0.082 0.000 1.232 94 W CA -1.151 56.061 57.345 -0.221 0.000 1.187 94 W CB 0.320 29.559 29.460 -0.368 0.000 1.417 94 W HN 0.362 nan 8.180 nan 0.000 0.569 95 V N 4.210 124.107 119.914 -0.029 0.000 2.383 95 V HA 0.418 4.538 4.120 -0.001 0.000 0.275 95 V C -1.227 174.859 176.094 -0.013 0.000 1.036 95 V CA -1.280 60.952 62.300 -0.113 0.000 0.889 95 V CB 0.536 32.336 31.823 -0.037 0.000 0.985 95 V HN 0.459 nan 8.190 nan 0.000 0.459 96 P HA 0.303 nan 4.420 nan 0.000 0.306 96 P C 0.051 177.400 177.300 0.082 0.000 1.309 96 P CA -0.306 62.842 63.100 0.080 0.000 0.759 96 P CB 0.508 32.197 31.700 -0.018 0.000 1.314 97 T N -2.447 112.172 114.554 0.108 0.000 2.791 97 T HA 0.016 4.366 4.350 -0.001 0.000 0.323 97 T C 1.265 175.986 174.700 0.035 0.000 1.082 97 T CA -0.060 62.083 62.100 0.071 0.000 1.084 97 T CB 0.244 69.153 68.868 0.069 0.000 0.992 97 T HN 0.269 nan 8.240 nan 0.000 0.547 98 K N 0.488 120.904 120.400 0.027 0.000 2.103 98 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 98 K C 2.524 179.129 176.600 0.008 0.000 1.048 98 K CA 1.961 58.255 56.287 0.012 0.000 0.930 98 K CB -0.587 31.920 32.500 0.012 0.000 0.716 98 K HN 0.847 nan 8.250 nan 0.000 0.444 99 Q N 0.047 119.856 119.800 0.015 0.000 2.030 99 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 99 Q C 2.044 178.049 176.000 0.008 0.000 0.986 99 Q CA 2.157 57.967 55.803 0.012 0.000 0.843 99 Q CB -0.231 28.517 28.738 0.016 0.000 0.904 99 Q HN 0.383 nan 8.270 nan 0.000 0.420 100 I N 0.846 121.425 120.570 0.014 0.000 2.208 100 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 100 I C 2.767 178.873 176.117 -0.017 0.000 1.097 100 I CA 1.047 62.352 61.300 0.007 0.000 1.363 100 I CB -0.384 37.632 38.000 0.027 0.000 1.051 100 I HN 0.339 nan 8.210 nan 0.000 0.413 101 Q N 0.973 120.758 119.800 -0.024 0.000 2.096 101 Q HA -0.256 4.084 4.340 -0.001 0.000 0.208 101 Q C 2.349 178.330 176.000 -0.033 0.000 0.993 101 Q CA 1.944 57.722 55.803 -0.042 0.000 0.862 101 Q CB -0.279 28.439 28.738 -0.033 0.000 0.915 101 Q HN 0.499 nan 8.270 nan 0.000 0.416 102 R N -0.096 120.393 120.500 -0.019 0.000 2.092 102 R HA -0.048 4.292 4.340 -0.001 0.000 0.231 102 R C 2.323 178.614 176.300 -0.014 0.000 1.119 102 R CA 0.952 57.043 56.100 -0.015 0.000 0.970 102 R CB -0.117 30.178 30.300 -0.008 0.000 0.864 102 R HN 0.163 nan 8.270 nan 0.000 0.440 103 K N 0.691 121.084 120.400 -0.012 0.000 2.211 103 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 103 K C 1.754 178.346 176.600 -0.013 0.000 1.050 103 K CA 1.445 57.727 56.287 -0.009 0.000 0.945 103 K CB 0.191 32.688 32.500 -0.004 0.000 0.732 103 K HN 0.207 nan 8.250 nan 0.000 0.451 104 V N -3.441 116.457 119.914 -0.027 0.000 3.427 104 V HA 0.460 4.580 4.120 -0.001 0.000 0.305 104 V C 0.189 176.257 176.094 -0.044 0.000 1.412 104 V CA -0.199 62.079 62.300 -0.037 0.000 1.086 104 V CB 0.146 31.931 31.823 -0.064 0.000 0.964 104 V HN 0.085 nan 8.190 nan 0.000 0.439 105 A N 0.000 122.799 122.820 -0.035 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 105 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 105 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486