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 2sgf_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTFEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.157 176.094 0.104 0.000 1.182 6 V CA 0.000 62.377 62.300 0.129 0.000 1.235 6 V CB 0.000 31.889 31.823 0.110 0.000 1.184 7 D N 5.351 125.811 120.400 0.100 0.000 2.381 7 D HA 0.523 5.163 4.640 -0.000 0.000 0.235 7 D C 0.274 176.639 176.300 0.108 0.000 1.068 7 D CA -0.108 53.947 54.000 0.091 0.000 0.832 7 D CB 1.688 42.538 40.800 0.084 0.000 1.101 7 D HN 0.755 nan 8.370 nan 0.000 0.515 8 c N 3.312 121.951 118.600 0.066 0.000 2.353 8 c HA 0.151 4.721 4.570 -0.000 0.000 0.338 8 c C 2.161 176.377 174.090 0.211 0.000 1.343 8 c CA 0.142 56.500 56.329 0.048 0.000 1.760 8 c CB -2.016 40.386 42.510 -0.181 0.000 2.111 8 c HN 0.733 nan 8.230 nan 0.000 0.576 9 S N 1.788 117.595 115.700 0.179 0.000 2.406 9 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 9 S C 1.094 175.771 174.600 0.129 0.000 1.020 9 S CA 1.093 59.370 58.200 0.127 0.000 0.965 9 S CB -0.361 62.881 63.200 0.070 0.000 0.798 9 S HN 0.812 nan 8.310 nan 0.000 0.488 10 E N 0.177 120.464 120.200 0.146 0.000 2.296 10 E HA 0.281 4.631 4.350 -0.000 0.000 0.196 10 E C -0.867 175.576 176.600 -0.262 0.000 1.143 10 E CA -0.419 55.951 56.400 -0.051 0.000 1.145 10 E CB -0.395 29.237 29.700 -0.112 0.000 1.215 10 E HN 0.595 nan 8.360 nan 0.000 0.447 11 Y N 1.097 121.385 120.300 -0.021 0.000 2.567 11 Y HA 0.408 4.957 4.550 -0.000 0.000 0.333 11 Y C -1.914 173.966 175.900 -0.034 0.000 1.106 11 Y CA -2.883 55.199 58.100 -0.030 0.000 1.157 11 Y CB 0.779 39.211 38.460 -0.048 0.000 1.277 11 Y HN 0.006 nan 8.280 nan 0.000 0.490 12 P HA 0.332 nan 4.420 nan 0.000 0.276 12 P C -1.570 175.689 177.300 -0.068 0.000 1.252 12 P CA -0.731 62.436 63.100 0.112 0.000 0.802 12 P CB 1.163 32.904 31.700 0.069 0.000 1.035 13 K N 0.937 121.317 120.400 -0.034 0.000 2.324 13 K HA 0.340 4.660 4.320 -0.000 0.000 0.253 13 K C -1.748 174.843 176.600 -0.015 0.000 0.932 13 K CA -1.593 54.628 56.287 -0.109 0.000 0.799 13 K CB 1.967 34.336 32.500 -0.217 0.000 1.154 13 K HN 0.272 nan 8.250 nan 0.000 0.425 14 P HA -0.003 nan 4.420 nan 0.000 0.231 14 P C -0.562 176.735 177.300 -0.005 0.000 1.168 14 P CA 0.501 63.596 63.100 -0.008 0.000 0.779 14 P CB 0.509 32.198 31.700 -0.018 0.000 0.844 15 A N -1.295 121.509 122.820 -0.027 0.000 2.572 15 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 15 A C -1.213 176.323 177.584 -0.080 0.000 1.072 15 A CA -0.432 51.572 52.037 -0.055 0.000 0.691 15 A CB 0.989 19.940 19.000 -0.082 0.000 1.291 15 A HN 0.086 nan 8.150 nan 0.000 0.404 16 c N 0.782 119.280 118.600 -0.170 0.000 2.707 16 c HA 0.849 5.419 4.570 -0.000 0.000 0.313 16 c C 0.955 174.770 174.090 -0.457 0.000 1.209 16 c CA -0.060 56.161 56.329 -0.179 0.000 1.635 16 c CB 1.722 44.206 42.510 -0.043 0.000 2.206 16 c HN 1.067 nan 8.230 nan 0.000 0.485 17 T N -0.882 113.504 114.554 -0.281 0.000 2.788 17 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 17 T C -0.372 174.175 174.700 -0.255 0.000 1.007 17 T CA 0.019 61.936 62.100 -0.304 0.000 1.005 17 T CB 0.266 69.081 68.868 -0.088 0.000 1.012 17 T HN 0.408 nan 8.240 nan 0.000 0.530 18 F N 0.672 120.666 119.950 0.073 0.000 2.928 18 F HA 0.275 4.802 4.527 -0.000 0.000 0.337 18 F C 0.932 176.793 175.800 0.101 0.000 1.259 18 F CA -1.372 56.680 58.000 0.087 0.000 1.267 18 F CB -0.196 38.848 39.000 0.073 0.000 0.986 18 F HN 0.629 nan 8.300 nan 0.000 0.507 19 E N -0.027 120.321 120.200 0.246 0.000 2.371 19 E HA 0.029 4.379 4.350 -0.000 0.000 0.257 19 E C -1.374 175.384 176.600 0.263 0.000 1.134 19 E CA -0.394 56.131 56.400 0.208 0.000 0.919 19 E CB 1.299 31.080 29.700 0.134 0.000 1.025 19 E HN 0.312 nan 8.360 nan 0.000 0.438 20 Y N 1.304 121.661 120.300 0.094 0.000 2.334 20 Y HA 0.398 4.948 4.550 -0.001 0.000 0.336 20 Y C -0.643 175.300 175.900 0.071 0.000 0.960 20 Y CA -0.759 57.391 58.100 0.083 0.000 1.164 20 Y CB 0.964 39.460 38.460 0.059 0.000 1.155 20 Y HN 0.481 nan 8.280 nan 0.000 0.478 21 R N 7.420 127.737 120.500 -0.306 0.000 2.850 21 R HA 0.250 4.590 4.340 -0.000 0.000 0.266 21 R C -3.019 173.087 176.300 -0.324 0.000 1.782 21 R CA -1.717 54.231 56.100 -0.253 0.000 1.310 21 R CB 1.126 31.383 30.300 -0.071 0.000 1.337 21 R HN 0.440 nan 8.270 nan 0.000 0.546 22 P HA 0.221 nan 4.420 nan 0.000 0.274 22 P C -0.551 176.656 177.300 -0.156 0.000 1.231 22 P CA -0.164 62.703 63.100 -0.389 0.000 0.790 22 P CB 1.294 32.718 31.700 -0.460 0.000 0.951 23 L N 0.826 121.969 121.223 -0.133 0.000 2.371 23 L HA 0.504 4.844 4.340 -0.000 0.000 0.262 23 L C -0.134 176.601 176.870 -0.223 0.000 1.006 23 L CA -0.981 53.721 54.840 -0.230 0.000 0.818 23 L CB 2.355 44.163 42.059 -0.418 0.000 1.354 23 L HN 0.413 nan 8.230 nan 0.000 0.415 24 c N 1.793 120.147 118.600 -0.410 0.000 2.264 24 c HA 0.774 5.344 4.570 -0.000 0.000 0.324 24 c C 0.818 174.734 174.090 -0.290 0.000 1.267 24 c CA -0.405 55.693 56.329 -0.385 0.000 1.618 24 c CB -0.168 41.840 42.510 -0.836 0.000 2.278 24 c HN 0.899 nan 8.230 nan 0.000 0.499 25 G N 3.728 112.560 108.800 0.052 0.000 2.537 25 G HA2 0.371 4.331 3.960 -0.000 0.000 0.273 25 G HA3 0.371 4.331 3.960 -0.000 0.000 0.273 25 G C 0.915 175.868 174.900 0.089 0.000 1.189 25 G CA 0.296 45.519 45.100 0.204 0.000 0.881 25 G HN 1.237 nan 8.290 nan 0.000 0.535 26 S N -0.521 115.235 115.700 0.093 0.000 2.547 26 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 26 S C 1.224 175.861 174.600 0.061 0.000 0.980 26 S CA 1.276 59.506 58.200 0.050 0.000 0.941 26 S CB -0.038 63.184 63.200 0.038 0.000 0.763 26 S HN 0.666 nan 8.310 nan 0.000 0.532 27 D N 1.141 121.603 120.400 0.103 0.000 2.325 27 D HA 0.057 4.697 4.640 -0.000 0.000 0.225 27 D C 0.204 176.542 176.300 0.064 0.000 1.096 27 D CA -0.199 53.853 54.000 0.086 0.000 0.844 27 D CB -0.979 39.894 40.800 0.121 0.000 0.925 27 D HN 0.321 nan 8.370 nan 0.000 0.513 28 N N -0.121 118.610 118.700 0.053 0.000 2.828 28 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 28 N C -0.108 175.399 175.510 -0.005 0.000 1.044 28 N CA 0.803 53.865 53.050 0.021 0.000 0.851 28 N CB -1.298 37.200 38.487 0.019 0.000 1.136 28 N HN 0.497 nan 8.380 nan 0.000 0.572 29 K N 1.382 121.779 120.400 -0.004 0.000 2.183 29 K HA 0.270 4.590 4.320 -0.000 0.000 0.274 29 K C -0.416 176.066 176.600 -0.196 0.000 1.009 29 K CA -0.160 56.039 56.287 -0.146 0.000 0.888 29 K CB 0.873 33.207 32.500 -0.277 0.000 1.078 29 K HN -0.123 nan 8.250 nan 0.000 0.459 30 T N 4.109 118.553 114.554 -0.184 0.000 2.779 30 T HA 0.122 4.472 4.350 -0.000 0.000 0.296 30 T C -0.805 173.747 174.700 -0.246 0.000 0.938 30 T CA 0.207 62.233 62.100 -0.123 0.000 1.119 30 T CB -0.116 68.737 68.868 -0.024 0.000 0.891 30 T HN 0.296 nan 8.240 nan 0.000 0.526 31 Y N 1.152 121.468 120.300 0.026 0.000 2.320 31 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 31 Y C 1.506 177.425 175.900 0.031 0.000 1.055 31 Y CA -0.709 57.438 58.100 0.078 0.000 1.143 31 Y CB 1.260 39.830 38.460 0.182 0.000 1.193 31 Y HN 0.789 nan 8.280 nan 0.000 0.477 32 G N 2.232 111.151 108.800 0.199 0.000 2.471 32 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 32 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 32 G C 0.012 174.937 174.900 0.041 0.000 1.125 32 G CA 0.746 45.938 45.100 0.153 0.000 0.775 32 G HN 0.723 nan 8.290 nan 0.000 0.548 33 N N -2.693 116.086 118.700 0.131 0.000 3.116 33 N HA 0.128 4.868 4.740 -0.000 0.000 0.244 33 N C 0.417 176.005 175.510 0.129 0.000 1.485 33 N CA -0.682 52.425 53.050 0.094 0.000 0.884 33 N CB 0.901 39.460 38.487 0.119 0.000 1.415 33 N HN -0.159 nan 8.380 nan 0.000 0.524 34 K N -0.444 120.014 120.400 0.098 0.000 2.097 34 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 34 K C 1.420 178.071 176.600 0.086 0.000 1.049 34 K CA 1.604 57.953 56.287 0.103 0.000 0.933 34 K CB -0.404 32.150 32.500 0.090 0.000 0.717 34 K HN 0.594 nan 8.250 nan 0.000 0.442 35 c N 1.519 120.200 118.600 0.134 0.000 2.446 35 c HA -0.028 4.542 4.570 -0.000 0.000 0.277 35 c C 2.395 176.557 174.090 0.120 0.000 1.275 35 c CA 0.879 57.322 56.329 0.188 0.000 1.727 35 c CB -1.300 41.352 42.510 0.237 0.000 2.010 35 c HN 0.533 nan 8.230 nan 0.000 0.486 36 N N -0.582 118.220 118.700 0.170 0.000 2.120 36 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 36 N C 1.643 177.211 175.510 0.096 0.000 1.024 36 N CA 1.700 54.869 53.050 0.198 0.000 0.852 36 N CB -0.445 38.228 38.487 0.309 0.000 1.003 36 N HN 0.664 nan 8.380 nan 0.000 0.424 37 F N 1.958 121.845 119.950 -0.105 0.000 2.102 37 F HA -0.168 4.360 4.527 0.001 0.000 0.298 37 F C 2.504 178.019 175.800 -0.476 0.000 1.105 37 F CA 1.137 58.875 58.000 -0.437 0.000 1.239 37 F CB -0.677 38.132 39.000 -0.319 0.000 0.991 37 F HN 0.016 nan 8.300 nan 0.000 0.474 38 c N 0.970 119.239 118.600 -0.551 0.000 2.425 38 c HA -0.169 4.401 4.570 -0.000 0.000 0.277 38 c C 2.588 176.304 174.090 -0.623 0.000 1.280 38 c CA 1.294 57.104 56.329 -0.865 0.000 1.744 38 c CB -1.529 40.022 42.510 -1.599 0.000 1.989 38 c HN 0.542 nan 8.230 nan 0.000 0.491 39 N N 1.052 119.553 118.700 -0.332 0.000 2.244 39 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 39 N C 1.820 177.232 175.510 -0.164 0.000 1.016 39 N CA 1.531 54.531 53.050 -0.084 0.000 0.866 39 N CB -0.418 38.108 38.487 0.065 0.000 0.980 39 N HN 0.553 nan 8.380 nan 0.000 0.430 40 A N 0.433 123.080 122.820 -0.288 0.000 1.930 40 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 40 A C 2.462 179.810 177.584 -0.392 0.000 1.175 40 A CA 0.982 52.842 52.037 -0.296 0.000 0.627 40 A CB -0.658 18.107 19.000 -0.392 0.000 0.815 40 A HN 0.083 nan 8.150 nan 0.000 0.443 41 V N -0.223 119.314 119.914 -0.627 0.000 2.332 41 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 41 V C 2.586 178.515 176.094 -0.275 0.000 1.055 41 V CA 2.075 64.064 62.300 -0.518 0.000 1.038 41 V CB -0.753 30.696 31.823 -0.623 0.000 0.651 41 V HN 0.380 nan 8.190 nan 0.000 0.450 42 V N 0.047 119.832 119.914 -0.216 0.000 2.295 42 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 42 V C 2.453 178.499 176.094 -0.080 0.000 1.049 42 V CA 2.343 64.582 62.300 -0.101 0.000 1.024 42 V CB -0.645 31.160 31.823 -0.031 0.000 0.648 42 V HN 0.715 nan 8.190 nan 0.000 0.447 43 E N 0.945 121.093 120.200 -0.086 0.000 2.204 43 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 43 E C 1.952 178.518 176.600 -0.056 0.000 0.990 43 E CA 1.403 57.770 56.400 -0.054 0.000 0.821 43 E CB -0.128 29.550 29.700 -0.036 0.000 0.750 43 E HN 0.721 nan 8.360 nan 0.000 0.477 44 S N 0.021 115.669 115.700 -0.087 0.000 2.631 44 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 44 S C 0.588 175.151 174.600 -0.061 0.000 0.958 44 S CA 0.355 58.514 58.200 -0.069 0.000 0.920 44 S CB -0.056 63.091 63.200 -0.089 0.000 0.776 44 S HN 0.425 nan 8.310 nan 0.000 0.517 45 N N 0.871 119.535 118.700 -0.061 0.000 2.754 45 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 45 N C 0.782 176.261 175.510 -0.052 0.000 1.093 45 N CA 1.274 54.296 53.050 -0.047 0.000 0.699 45 N CB -1.678 36.791 38.487 -0.030 0.000 1.016 45 N HN 1.235 nan 8.380 nan 0.000 0.552 46 G N -2.530 106.223 108.800 -0.078 0.000 2.179 46 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 46 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 46 G C 0.971 175.830 174.900 -0.069 0.000 0.977 46 G CA 1.301 46.355 45.100 -0.076 0.000 0.641 46 G HN 1.303 nan 8.290 nan 0.000 0.533 47 T N -2.103 112.412 114.554 -0.066 0.000 3.043 47 T HA 0.422 4.772 4.350 -0.000 0.000 0.263 47 T C 1.231 175.900 174.700 -0.051 0.000 1.094 47 T CA 0.957 63.029 62.100 -0.047 0.000 1.127 47 T CB 0.339 69.188 68.868 -0.032 0.000 0.905 47 T HN 0.915 nan 8.240 nan 0.000 0.490 48 L N 3.672 124.841 121.223 -0.091 0.000 2.380 48 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 48 L C 0.203 177.031 176.870 -0.070 0.000 1.138 48 L CA 0.302 55.088 54.840 -0.091 0.000 0.832 48 L CB 0.975 42.907 42.059 -0.210 0.000 1.124 48 L HN 0.504 nan 8.230 nan 0.000 0.454 49 T N 2.142 116.715 114.554 0.031 0.000 2.864 49 T HA 0.536 4.886 4.350 -0.000 0.000 0.289 49 T C -0.617 174.199 174.700 0.192 0.000 1.082 49 T CA -0.967 61.197 62.100 0.106 0.000 1.009 49 T CB 0.964 69.855 68.868 0.037 0.000 1.234 49 T HN 0.586 nan 8.240 nan 0.000 0.526 50 L N 1.963 123.245 121.223 0.099 0.000 2.313 50 L HA 0.530 4.870 4.340 -0.000 0.000 0.282 50 L C 1.448 178.187 176.870 -0.218 0.000 1.092 50 L CA 0.409 55.108 54.840 -0.234 0.000 0.831 50 L CB 1.185 42.959 42.059 -0.474 0.000 1.159 50 L HN 0.935 nan 8.230 nan 0.000 0.442 51 S N 3.364 118.915 115.700 -0.248 0.000 2.371 51 S HA 0.115 4.585 4.470 -0.000 0.000 0.219 51 S C 0.105 174.612 174.600 -0.155 0.000 1.040 51 S CA 1.033 59.138 58.200 -0.159 0.000 0.958 51 S CB -0.170 62.947 63.200 -0.138 0.000 0.860 51 S HN 0.931 nan 8.310 nan 0.000 0.487 52 H N -2.960 115.939 119.070 -0.286 0.000 2.950 52 H HA 0.516 5.072 4.556 0.000 0.000 0.307 52 H C -1.355 173.711 175.328 -0.436 0.000 1.403 52 H CA -1.189 54.662 56.048 -0.327 0.000 1.145 52 H CB -0.316 29.380 29.762 -0.110 0.000 1.844 52 H HN 0.107 nan 8.280 nan 0.000 0.515 53 F N 0.907 120.907 119.950 0.083 0.000 2.382 53 F HA 0.537 5.064 4.527 0.001 0.000 0.331 53 F C 1.580 177.443 175.800 0.105 0.000 1.121 53 F CA 1.359 59.357 58.000 -0.004 0.000 1.183 53 F CB 1.004 39.989 39.000 -0.025 0.000 1.207 53 F HN 1.155 nan 8.300 nan 0.000 0.555 54 G N 1.589 110.492 108.800 0.173 0.000 2.710 54 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.668 54 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.668 54 G C -0.951 173.983 174.900 0.057 0.000 1.320 54 G CA -1.208 43.964 45.100 0.119 0.000 0.860 54 G HN 0.647 nan 8.290 nan 0.000 0.538 55 K N -0.826 119.620 120.400 0.076 0.000 2.276 55 K HA 0.412 4.732 4.320 -0.000 0.000 0.259 55 K C 1.010 177.676 176.600 0.110 0.000 1.001 55 K CA -0.100 56.226 56.287 0.066 0.000 0.927 55 K CB 0.435 32.997 32.500 0.103 0.000 0.969 55 K HN 0.620 nan 8.250 nan 0.000 0.490 56 c N 0.000 118.625 118.600 0.041 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.369 56.329 0.067 0.000 1.963 56 c CB 0.000 42.511 42.510 0.002 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568