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 2gkv_1_B DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTLEYRPLcG SDNKTYANKc 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 0.000 176.155 176.094 0.102 0.000 1.182 6 V CA 0.000 62.369 62.300 0.115 0.000 1.235 6 V CB 0.000 31.878 31.823 0.091 0.000 1.184 7 D N 5.476 125.932 120.400 0.092 0.000 2.317 7 D HA 0.397 5.038 4.640 0.001 0.000 0.234 7 D C 0.408 176.765 176.300 0.094 0.000 1.112 7 D CA -0.063 53.987 54.000 0.084 0.000 0.840 7 D CB 1.540 42.391 40.800 0.086 0.000 1.078 7 D HN 0.724 nan 8.370 nan 0.000 0.486 8 c N 2.401 121.034 118.600 0.056 0.000 2.881 8 c HA 0.057 4.628 4.570 0.001 0.000 0.290 8 c C 2.221 176.424 174.090 0.188 0.000 1.362 8 c CA -0.235 56.123 56.329 0.047 0.000 1.757 8 c CB -1.415 40.986 42.510 -0.181 0.000 2.265 8 c HN 0.659 nan 8.230 nan 0.000 0.600 9 S N 1.149 116.935 115.700 0.144 0.000 2.447 9 S HA -0.163 4.308 4.470 0.001 0.000 0.233 9 S C 1.328 175.985 174.600 0.095 0.000 1.006 9 S CA 1.430 59.688 58.200 0.096 0.000 0.957 9 S CB -0.244 62.991 63.200 0.057 0.000 0.773 9 S HN 0.594 nan 8.310 nan 0.000 0.507 10 E N 0.083 120.358 120.200 0.125 0.000 2.437 10 E HA 0.268 4.619 4.350 0.001 0.000 0.189 10 E C -0.907 175.590 176.600 -0.171 0.000 1.054 10 E CA -0.340 56.049 56.400 -0.018 0.000 0.874 10 E CB -0.116 29.549 29.700 -0.057 0.000 1.011 10 E HN 0.625 nan 8.360 nan 0.000 0.474 11 Y N 0.546 120.833 120.300 -0.020 0.000 2.453 11 Y HA 0.418 4.969 4.550 0.001 0.000 0.326 11 Y C -1.783 174.096 175.900 -0.034 0.000 1.186 11 Y CA -2.742 55.340 58.100 -0.030 0.000 1.200 11 Y CB 0.763 39.194 38.460 -0.049 0.000 1.247 11 Y HN 0.001 nan 8.280 nan 0.000 0.482 12 P HA 0.170 nan 4.420 nan 0.000 0.275 12 P C -1.296 175.970 177.300 -0.056 0.000 1.227 12 P CA -0.425 62.742 63.100 0.112 0.000 0.781 12 P CB 1.015 32.754 31.700 0.066 0.000 0.906 13 K N 3.600 123.952 120.400 -0.080 0.000 2.159 13 K HA 0.250 4.571 4.320 0.001 0.000 0.266 13 K C -1.316 175.272 176.600 -0.020 0.000 0.975 13 K CA -1.761 54.423 56.287 -0.171 0.000 0.865 13 K CB 1.417 33.721 32.500 -0.327 0.000 1.087 13 K HN 0.325 nan 8.250 nan 0.000 0.446 14 P HA -0.144 nan 4.420 nan 0.000 0.216 14 P C -0.183 177.129 177.300 0.021 0.000 1.153 14 P CA 1.048 64.148 63.100 -0.000 0.000 0.848 14 P CB 0.324 32.017 31.700 -0.011 0.000 0.787 15 A N -1.338 121.496 122.820 0.022 0.000 2.380 15 A HA 0.596 4.917 4.320 0.001 0.000 0.315 15 A C -0.819 176.801 177.584 0.061 0.000 1.101 15 A CA -0.458 51.602 52.037 0.039 0.000 0.771 15 A CB 1.130 20.146 19.000 0.027 0.000 1.287 15 A HN 0.182 nan 8.150 nan 0.000 0.436 16 c N 1.004 119.650 118.600 0.077 0.000 2.507 16 c HA 0.768 5.338 4.570 0.001 0.000 0.319 16 c C 0.967 175.106 174.090 0.082 0.000 1.208 16 c CA -0.225 56.163 56.329 0.098 0.000 1.619 16 c CB 1.325 43.910 42.510 0.126 0.000 2.230 16 c HN 1.027 nan 8.230 nan 0.000 0.492 17 T N 0.376 114.980 114.554 0.084 0.000 2.856 17 T HA 0.265 4.616 4.350 0.001 0.000 0.306 17 T C 0.647 175.400 174.700 0.087 0.000 1.062 17 T CA -0.231 61.914 62.100 0.075 0.000 1.083 17 T CB 0.347 69.257 68.868 0.071 0.000 0.984 17 T HN 0.531 nan 8.240 nan 0.000 0.542 18 L N -0.166 121.104 121.223 0.079 0.000 2.591 18 L HA 0.238 4.579 4.340 0.001 0.000 0.228 18 L C 1.452 178.393 176.870 0.118 0.000 1.133 18 L CA 0.052 54.946 54.840 0.091 0.000 0.880 18 L CB -0.306 41.791 42.059 0.064 0.000 1.033 18 L HN 0.782 nan 8.230 nan 0.000 0.450 19 E N 0.566 120.832 120.200 0.109 0.000 2.585 19 E HA -0.178 4.173 4.350 0.001 0.000 0.252 19 E C -0.730 175.972 176.600 0.170 0.000 0.981 19 E CA 0.047 56.519 56.400 0.120 0.000 0.943 19 E CB 0.277 30.028 29.700 0.085 0.000 0.923 19 E HN 0.071 nan 8.360 nan 0.000 0.486 20 Y N 5.985 126.308 120.300 0.038 0.000 2.535 20 Y HA 0.218 4.769 4.550 0.002 0.000 0.349 20 Y C -0.678 175.247 175.900 0.042 0.000 0.992 20 Y CA -0.513 57.611 58.100 0.040 0.000 1.248 20 Y CB 0.356 38.834 38.460 0.031 0.000 1.124 20 Y HN 0.379 nan 8.280 nan 0.000 0.520 21 R N 7.278 127.623 120.500 -0.259 0.000 2.644 21 R HA 0.273 4.613 4.340 0.001 0.000 0.271 21 R C -3.082 173.040 176.300 -0.297 0.000 1.687 21 R CA -1.967 53.999 56.100 -0.224 0.000 1.655 21 R CB 0.379 30.642 30.300 -0.063 0.000 1.285 21 R HN 0.504 nan 8.270 nan 0.000 0.643 22 P HA 0.195 nan 4.420 nan 0.000 0.271 22 P C -0.324 176.867 177.300 -0.180 0.000 1.218 22 P CA -0.125 62.729 63.100 -0.411 0.000 0.780 22 P CB 1.254 32.634 31.700 -0.534 0.000 0.901 23 L N 1.680 122.817 121.223 -0.143 0.000 2.370 23 L HA 0.461 4.802 4.340 0.001 0.000 0.266 23 L C 0.055 176.792 176.870 -0.222 0.000 1.002 23 L CA -0.990 53.704 54.840 -0.244 0.000 0.818 23 L CB 2.352 44.151 42.059 -0.432 0.000 1.325 23 L HN 0.406 nan 8.230 nan 0.000 0.418 24 c N 2.017 120.366 118.600 -0.418 0.000 2.285 24 c HA 0.735 5.306 4.570 0.001 0.000 0.335 24 c C 0.943 174.843 174.090 -0.317 0.000 1.267 24 c CA -0.449 55.639 56.329 -0.402 0.000 1.762 24 c CB -0.307 41.652 42.510 -0.917 0.000 2.365 24 c HN 0.887 nan 8.230 nan 0.000 0.527 25 G N 3.614 112.433 108.800 0.031 0.000 2.537 25 G HA2 0.359 4.319 3.960 0.001 0.000 0.273 25 G HA3 0.359 4.319 3.960 0.001 0.000 0.273 25 G C 0.940 175.879 174.900 0.065 0.000 1.189 25 G CA 0.319 45.519 45.100 0.166 0.000 0.881 25 G HN 1.206 nan 8.290 nan 0.000 0.535 26 S N -0.653 115.096 115.700 0.081 0.000 2.507 26 S HA -0.126 4.345 4.470 0.001 0.000 0.235 26 S C 1.296 175.930 174.600 0.057 0.000 0.988 26 S CA 1.359 59.586 58.200 0.044 0.000 0.944 26 S CB -0.082 63.140 63.200 0.037 0.000 0.762 26 S HN 0.652 nan 8.310 nan 0.000 0.526 27 D N 0.976 121.435 120.400 0.097 0.000 2.328 27 D HA 0.019 4.660 4.640 0.001 0.000 0.226 27 D C 0.479 176.815 176.300 0.060 0.000 1.066 27 D CA -0.156 53.894 54.000 0.083 0.000 0.861 27 D CB -1.387 39.483 40.800 0.117 0.000 0.912 27 D HN 0.507 nan 8.370 nan 0.000 0.521 28 N N 0.029 118.759 118.700 0.049 0.000 2.714 28 N HA -0.184 4.557 4.740 0.001 0.000 0.250 28 N C -0.934 174.577 175.510 0.001 0.000 1.117 28 N CA 0.496 53.558 53.050 0.020 0.000 0.719 28 N CB -0.518 37.980 38.487 0.018 0.000 1.081 28 N HN 0.385 nan 8.380 nan 0.000 0.557 29 K N 0.279 120.684 120.400 0.008 0.000 2.156 29 K HA 0.341 4.662 4.320 0.001 0.000 0.254 29 K C -0.306 176.210 176.600 -0.140 0.000 0.950 29 K CA -0.391 55.832 56.287 -0.107 0.000 0.849 29 K CB 1.489 33.856 32.500 -0.222 0.000 1.100 29 K HN -0.088 nan 8.250 nan 0.000 0.434 30 T N 2.382 116.819 114.554 -0.194 0.000 2.743 30 T HA 0.261 4.612 4.350 0.001 0.000 0.293 30 T C -0.806 173.736 174.700 -0.265 0.000 0.945 30 T CA -0.302 61.722 62.100 -0.127 0.000 1.030 30 T CB -0.007 68.841 68.868 -0.032 0.000 0.912 30 T HN 0.223 nan 8.240 nan 0.000 0.483 31 Y N 1.021 121.329 120.300 0.013 0.000 2.334 31 Y HA 0.467 5.018 4.550 0.001 0.000 0.328 31 Y C 1.381 177.302 175.900 0.036 0.000 1.130 31 Y CA -1.019 57.118 58.100 0.061 0.000 1.163 31 Y CB 0.923 39.465 38.460 0.136 0.000 1.207 31 Y HN 0.759 nan 8.280 nan 0.000 0.471 32 A N 2.774 125.717 122.820 0.206 0.000 1.940 32 A HA -0.140 4.181 4.320 0.001 0.000 0.219 32 A C 0.358 177.971 177.584 0.049 0.000 1.176 32 A CA 2.153 54.309 52.037 0.200 0.000 0.631 32 A CB -0.736 18.427 19.000 0.271 0.000 0.814 32 A HN 0.922 nan 8.150 nan 0.000 0.446 33 N N -4.004 114.760 118.700 0.106 0.000 3.261 33 N HA 0.119 4.859 4.740 0.001 0.000 0.248 33 N C -0.101 175.474 175.510 0.109 0.000 1.498 33 N CA -0.123 52.967 53.050 0.067 0.000 0.884 33 N CB 0.488 39.021 38.487 0.076 0.000 1.428 33 N HN -0.052 nan 8.380 nan 0.000 0.517 34 K N -0.566 119.883 120.400 0.081 0.000 2.063 34 K HA -0.166 4.155 4.320 0.001 0.000 0.208 34 K C 1.477 178.094 176.600 0.029 0.000 1.048 34 K CA 1.875 58.212 56.287 0.083 0.000 0.928 34 K CB -0.439 32.109 32.500 0.079 0.000 0.713 34 K HN 0.570 nan 8.250 nan 0.000 0.442 35 c N 1.483 120.144 118.600 0.102 0.000 2.432 35 c HA -0.058 4.512 4.570 0.001 0.000 0.277 35 c C 2.462 176.605 174.090 0.089 0.000 1.249 35 c CA 1.025 57.456 56.329 0.170 0.000 1.725 35 c CB -1.263 41.403 42.510 0.260 0.000 2.028 35 c HN 0.560 nan 8.230 nan 0.000 0.477 36 N N -0.208 118.567 118.700 0.125 0.000 2.120 36 N HA -0.131 4.610 4.740 0.001 0.000 0.188 36 N C 1.594 177.146 175.510 0.071 0.000 1.024 36 N CA 1.734 54.876 53.050 0.154 0.000 0.852 36 N CB -0.657 37.978 38.487 0.246 0.000 1.003 36 N HN 0.672 nan 8.380 nan 0.000 0.424 37 F N 1.912 121.771 119.950 -0.151 0.000 2.075 37 F HA -0.157 4.370 4.527 0.000 0.000 0.297 37 F C 2.502 178.007 175.800 -0.492 0.000 1.113 37 F CA 1.104 58.791 58.000 -0.522 0.000 1.218 37 F CB -0.734 38.017 39.000 -0.414 0.000 0.984 37 F HN -0.003 nan 8.300 nan 0.000 0.472 38 c N 1.122 119.342 118.600 -0.633 0.000 2.413 38 c HA -0.190 4.381 4.570 0.001 0.000 0.277 38 c C 2.615 176.353 174.090 -0.587 0.000 1.265 38 c CA 1.360 57.168 56.329 -0.868 0.000 1.752 38 c CB -1.548 40.058 42.510 -1.506 0.000 1.998 38 c HN 0.555 nan 8.230 nan 0.000 0.489 39 N N 1.084 119.590 118.700 -0.324 0.000 2.166 39 N HA -0.071 4.670 4.740 0.001 0.000 0.186 39 N C 1.850 177.268 175.510 -0.153 0.000 1.019 39 N CA 1.654 54.654 53.050 -0.083 0.000 0.856 39 N CB -0.487 38.031 38.487 0.052 0.000 0.993 39 N HN 0.557 nan 8.380 nan 0.000 0.426 40 A N 0.577 123.242 122.820 -0.260 0.000 1.898 40 A HA -0.042 4.279 4.320 0.001 0.000 0.216 40 A C 2.504 179.872 177.584 -0.360 0.000 1.181 40 A CA 1.019 52.905 52.037 -0.252 0.000 0.620 40 A CB -0.716 18.117 19.000 -0.279 0.000 0.819 40 A HN 0.083 nan 8.150 nan 0.000 0.442 41 V N 0.521 120.073 119.914 -0.603 0.000 2.287 41 V HA -0.283 3.837 4.120 0.001 0.000 0.248 41 V C 2.774 178.700 176.094 -0.279 0.000 1.053 41 V CA 2.227 64.207 62.300 -0.533 0.000 1.027 41 V CB -1.000 30.387 31.823 -0.726 0.000 0.646 41 V HN 0.617 nan 8.190 nan 0.000 0.447 42 V N -1.842 117.941 119.914 -0.217 0.000 2.626 42 V HA -0.107 4.013 4.120 0.001 0.000 0.252 42 V C 2.086 178.133 176.094 -0.079 0.000 1.067 42 V CA 1.781 64.017 62.300 -0.106 0.000 1.081 42 V CB -0.693 31.109 31.823 -0.036 0.000 0.686 42 V HN 0.515 nan 8.190 nan 0.000 0.468 43 E N 1.565 121.712 120.200 -0.087 0.000 2.478 43 E HA 0.027 4.378 4.350 0.001 0.000 0.194 43 E C 2.313 178.880 176.600 -0.054 0.000 1.045 43 E CA 1.090 57.457 56.400 -0.054 0.000 0.868 43 E CB 0.116 29.794 29.700 -0.036 0.000 0.885 43 E HN 0.885 nan 8.360 nan 0.000 0.505 44 S N 0.659 116.309 115.700 -0.083 0.000 2.607 44 S HA -0.064 4.407 4.470 0.001 0.000 0.224 44 S C 0.488 175.058 174.600 -0.050 0.000 0.969 44 S CA 0.086 58.245 58.200 -0.068 0.000 0.927 44 S CB -0.182 62.957 63.200 -0.101 0.000 0.772 44 S HN 0.042 nan 8.310 nan 0.000 0.533 45 N N 0.864 119.536 118.700 -0.046 0.000 2.747 45 N HA -0.141 4.600 4.740 0.001 0.000 0.249 45 N C 0.643 176.133 175.510 -0.033 0.000 1.107 45 N CA 1.167 54.197 53.050 -0.033 0.000 0.707 45 N CB -1.795 36.678 38.487 -0.022 0.000 1.054 45 N HN 1.110 nan 8.380 nan 0.000 0.555 46 G N -2.436 106.336 108.800 -0.046 0.000 2.137 46 G HA2 -0.308 3.652 3.960 0.001 0.000 0.237 46 G HA3 -0.308 3.652 3.960 0.001 0.000 0.237 46 G C 0.791 175.668 174.900 -0.038 0.000 1.002 46 G CA 1.433 46.508 45.100 -0.041 0.000 0.702 46 G HN 1.052 nan 8.290 nan 0.000 0.515 47 T N -3.266 111.261 114.554 -0.044 0.000 2.969 47 T HA 0.545 4.895 4.350 0.001 0.000 0.250 47 T C 0.813 175.494 174.700 -0.032 0.000 1.021 47 T CA 0.644 62.726 62.100 -0.030 0.000 1.003 47 T CB 0.510 69.367 68.868 -0.019 0.000 1.040 47 T HN 0.911 nan 8.240 nan 0.000 0.492 48 L N 3.838 125.021 121.223 -0.066 0.000 2.275 48 L HA 0.676 5.017 4.340 0.001 0.000 0.288 48 L C -0.047 176.784 176.870 -0.065 0.000 1.046 48 L CA 0.212 55.010 54.840 -0.070 0.000 0.805 48 L CB 1.341 43.304 42.059 -0.160 0.000 1.193 48 L HN 0.500 nan 8.230 nan 0.000 0.426 49 T N 1.965 116.546 114.554 0.044 0.000 2.831 49 T HA 0.551 4.901 4.350 0.001 0.000 0.287 49 T C -0.643 174.188 174.700 0.219 0.000 1.070 49 T CA -0.941 61.228 62.100 0.115 0.000 1.010 49 T CB 0.935 69.828 68.868 0.042 0.000 1.264 49 T HN 0.544 nan 8.240 nan 0.000 0.532 50 L N 1.616 122.908 121.223 0.114 0.000 2.319 50 L HA 0.516 4.857 4.340 0.001 0.000 0.280 50 L C 1.171 177.914 176.870 -0.212 0.000 1.099 50 L CA 0.543 55.254 54.840 -0.215 0.000 0.828 50 L CB 0.740 42.574 42.059 -0.376 0.000 1.150 50 L HN 0.865 nan 8.230 nan 0.000 0.442 51 S N 2.741 118.276 115.700 -0.276 0.000 2.327 51 S HA 0.109 4.580 4.470 0.001 0.000 0.213 51 S C -0.373 174.106 174.600 -0.203 0.000 1.032 51 S CA 1.183 59.265 58.200 -0.196 0.000 0.960 51 S CB -0.216 62.866 63.200 -0.197 0.000 0.900 51 S HN 0.920 nan 8.310 nan 0.000 0.469 52 H N -2.367 116.472 119.070 -0.385 0.000 2.967 52 H HA 0.551 5.107 4.556 0.001 0.000 0.318 52 H C -1.422 173.530 175.328 -0.626 0.000 1.375 52 H CA -1.322 54.426 56.048 -0.501 0.000 1.132 52 H CB -0.203 29.440 29.762 -0.198 0.000 1.848 52 H HN 0.063 nan 8.280 nan 0.000 0.524 53 F N 0.857 120.831 119.950 0.040 0.000 2.410 53 F HA 0.538 5.065 4.527 0.001 0.000 0.334 53 F C 1.551 177.402 175.800 0.086 0.000 1.134 53 F CA 0.977 58.958 58.000 -0.033 0.000 1.227 53 F CB 0.711 39.687 39.000 -0.040 0.000 1.194 53 F HN 1.150 nan 8.300 nan 0.000 0.571 54 G N 1.419 110.299 108.800 0.133 0.000 2.746 54 G HA2 -0.160 3.801 3.960 0.001 0.000 0.685 54 G HA3 -0.160 3.801 3.960 0.001 0.000 0.685 54 G C -0.994 173.936 174.900 0.050 0.000 1.350 54 G CA -1.279 43.879 45.100 0.098 0.000 0.837 54 G HN 0.682 nan 8.290 nan 0.000 0.564 55 K N -0.381 120.053 120.400 0.056 0.000 2.414 55 K HA 0.348 4.668 4.320 0.001 0.000 0.272 55 K C 1.296 177.960 176.600 0.107 0.000 0.993 55 K CA -0.055 56.263 56.287 0.053 0.000 0.964 55 K CB 0.281 32.835 32.500 0.090 0.000 0.925 55 K HN 0.651 nan 8.250 nan 0.000 0.487 56 c N 0.000 118.617 118.600 0.028 0.000 2.653 56 c HA 0.000 4.571 4.570 0.001 0.000 0.325 56 c CA 0.000 56.370 56.329 0.069 0.000 1.963 56 c CB 0.000 42.510 42.510 0.001 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568