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 2hy6_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKQLADAVEE LASANYHLAN AVARLAKAVG E 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.096 176.094 0.003 0.000 1.182 3 V CA 0.000 62.301 62.300 0.002 0.000 1.235 3 V CB 0.000 31.824 31.823 0.002 0.000 1.184 4 K N 0.388 120.790 120.400 0.003 0.000 2.026 4 K HA -0.183 4.151 4.320 0.023 0.000 0.208 4 K C 1.913 178.515 176.600 0.004 0.000 1.048 4 K CA 2.361 58.650 56.287 0.004 0.000 0.929 4 K CB -0.247 32.255 32.500 0.003 0.000 0.713 4 K HN 0.622 nan 8.250 nan 0.000 0.439 5 Q N 0.561 120.363 119.800 0.003 0.000 2.133 5 Q HA -0.215 4.139 4.340 0.023 0.000 0.208 5 Q C 2.171 178.173 176.000 0.004 0.000 0.991 5 Q CA 1.476 57.281 55.803 0.003 0.000 0.867 5 Q CB -0.223 28.517 28.738 0.003 0.000 0.911 5 Q HN 0.181 nan 8.270 nan 0.000 0.417 6 L N 0.272 121.497 121.223 0.003 0.000 2.072 6 L HA -0.028 4.326 4.340 0.023 0.000 0.205 6 L C 2.141 179.013 176.870 0.003 0.000 1.079 6 L CA 1.928 56.769 54.840 0.002 0.000 0.752 6 L CB -0.882 41.178 42.059 0.001 0.000 0.906 6 L HN 0.131 nan 8.230 nan 0.000 0.436 7 A N -0.650 122.173 122.820 0.004 0.000 1.908 7 A HA -0.235 4.099 4.320 0.023 0.000 0.218 7 A C 1.968 179.557 177.584 0.008 0.000 1.181 7 A CA 1.969 54.010 52.037 0.006 0.000 0.627 7 A CB -0.849 18.155 19.000 0.006 0.000 0.818 7 A HN 0.517 nan 8.150 nan 0.000 0.445 8 D N 0.098 120.502 120.400 0.008 0.000 2.117 8 D HA -0.062 4.592 4.640 0.023 0.000 0.197 8 D C 2.239 178.545 176.300 0.010 0.000 0.987 8 D CA 1.593 55.599 54.000 0.009 0.000 0.829 8 D CB -0.514 40.291 40.800 0.008 0.000 0.961 8 D HN 0.431 nan 8.370 nan 0.000 0.460 9 A N 0.565 123.389 122.820 0.007 0.000 1.902 9 A HA -0.143 4.191 4.320 0.023 0.000 0.217 9 A C 2.519 180.107 177.584 0.006 0.000 1.181 9 A CA 1.280 53.321 52.037 0.006 0.000 0.623 9 A CB -0.776 18.226 19.000 0.004 0.000 0.818 9 A HN 0.153 nan 8.150 nan 0.000 0.443 10 V N 0.043 119.959 119.914 0.004 0.000 2.407 10 V HA -0.262 3.871 4.120 0.023 0.000 0.248 10 V C 2.503 178.600 176.094 0.006 0.000 1.055 10 V CA 2.261 64.561 62.300 0.001 0.000 1.049 10 V CB -0.675 31.148 31.823 -0.001 0.000 0.662 10 V HN 0.756 nan 8.190 nan 0.000 0.455 11 E N 0.095 120.304 120.200 0.015 0.000 2.077 11 E HA -0.254 4.110 4.350 0.023 0.000 0.193 11 E C 2.187 178.808 176.600 0.035 0.000 0.989 11 E CA 1.470 57.888 56.400 0.030 0.000 0.800 11 E CB -0.029 29.689 29.700 0.031 0.000 0.746 11 E HN 0.712 nan 8.360 nan 0.000 0.452 12 E N 0.240 120.456 120.200 0.025 0.000 2.110 12 E HA -0.206 4.158 4.350 0.023 0.000 0.193 12 E C 2.142 178.759 176.600 0.028 0.000 0.988 12 E CA 0.850 57.267 56.400 0.028 0.000 0.804 12 E CB -0.074 29.638 29.700 0.020 0.000 0.745 12 E HN 0.195 nan 8.360 nan 0.000 0.458 13 L N 0.911 122.141 121.223 0.013 0.000 2.056 13 L HA -0.086 4.268 4.340 0.023 0.000 0.207 13 L C 2.195 179.053 176.870 -0.020 0.000 1.078 13 L CA 1.881 56.721 54.840 -0.001 0.000 0.749 13 L CB -0.609 41.443 42.059 -0.012 0.000 0.901 13 L HN 0.028 nan 8.230 nan 0.000 0.433 14 A N -1.530 121.273 122.820 -0.028 0.000 1.908 14 A HA -0.251 4.083 4.320 0.023 0.000 0.218 14 A C 2.540 180.117 177.584 -0.012 0.000 1.181 14 A CA 2.067 54.048 52.037 -0.094 0.000 0.627 14 A CB -1.206 17.766 19.000 -0.047 0.000 0.818 14 A HN 0.530 nan 8.150 nan 0.000 0.445 15 S N -0.553 115.220 115.700 0.123 0.000 2.368 15 S HA -0.029 4.455 4.470 0.023 0.000 0.225 15 S C 2.183 176.892 174.600 0.180 0.000 1.030 15 S CA 1.559 59.886 58.200 0.213 0.000 0.999 15 S CB -0.491 62.784 63.200 0.125 0.000 0.844 15 S HN 0.828 nan 8.310 nan 0.000 0.459 16 A N 1.901 124.786 122.820 0.109 0.000 1.902 16 A HA -0.100 4.234 4.320 0.023 0.000 0.217 16 A C 1.983 179.632 177.584 0.108 0.000 1.181 16 A CA 1.825 53.935 52.037 0.123 0.000 0.623 16 A CB -0.830 18.214 19.000 0.073 0.000 0.818 16 A HN 0.611 nan 8.150 nan 0.000 0.443 17 N N -1.262 117.454 118.700 0.025 0.000 2.270 17 N HA -0.093 4.661 4.740 0.023 0.000 0.181 17 N C 1.398 176.911 175.510 0.005 0.000 1.016 17 N CA 1.226 54.256 53.050 -0.034 0.000 0.870 17 N CB -0.549 37.865 38.487 -0.123 0.000 0.979 17 N HN 0.584 nan 8.380 nan 0.000 0.431 18 Y N 0.491 120.822 120.300 0.052 0.000 2.181 18 Y HA -0.158 4.399 4.550 0.011 0.000 0.288 18 Y C 2.586 178.544 175.900 0.096 0.000 1.146 18 Y CA 1.245 59.379 58.100 0.057 0.000 1.164 18 Y CB -0.822 37.668 38.460 0.050 0.000 0.982 18 Y HN 0.255 nan 8.280 nan 0.000 0.515 19 H N -0.300 118.871 119.070 0.167 0.000 2.353 19 H HA -0.152 4.411 4.556 0.012 0.000 0.300 19 H C 2.087 177.451 175.328 0.061 0.000 1.090 19 H CA 1.678 57.779 56.048 0.089 0.000 1.327 19 H CB -0.522 29.279 29.762 0.065 0.000 1.383 19 H HN 0.275 nan 8.280 nan 0.000 0.508 20 L N 0.335 121.550 121.223 -0.013 0.000 2.046 20 L HA 0.006 4.360 4.340 0.023 0.000 0.208 20 L C 2.468 179.313 176.870 -0.042 0.000 1.077 20 L CA 1.995 56.779 54.840 -0.094 0.000 0.747 20 L CB -1.333 40.697 42.059 -0.049 0.000 0.896 20 L HN 0.342 nan 8.230 nan 0.000 0.432 21 A N -0.381 122.451 122.820 0.021 0.000 1.902 21 A HA -0.265 4.069 4.320 0.023 0.000 0.217 21 A C 2.277 179.884 177.584 0.038 0.000 1.181 21 A CA 1.808 53.866 52.037 0.035 0.000 0.623 21 A CB -1.012 18.033 19.000 0.075 0.000 0.818 21 A HN 0.667 nan 8.150 nan 0.000 0.443 22 N N 0.651 119.389 118.700 0.063 0.000 2.069 22 N HA -0.172 4.582 4.740 0.023 0.000 0.191 22 N C 1.912 177.429 175.510 0.012 0.000 1.031 22 N CA 1.844 54.928 53.050 0.056 0.000 0.852 22 N CB -0.325 38.226 38.487 0.106 0.000 1.018 22 N HN 0.362 nan 8.380 nan 0.000 0.423 23 A N 0.805 123.598 122.820 -0.044 0.000 1.902 23 A HA -0.059 4.275 4.320 0.023 0.000 0.217 23 A C 2.590 180.149 177.584 -0.042 0.000 1.181 23 A CA 1.516 53.509 52.037 -0.073 0.000 0.623 23 A CB -0.812 18.084 19.000 -0.172 0.000 0.818 23 A HN 0.196 nan 8.150 nan 0.000 0.443 24 V N -0.137 119.755 119.914 -0.036 0.000 2.427 24 V HA -0.227 3.907 4.120 0.023 0.000 0.248 24 V C 3.034 179.123 176.094 -0.008 0.000 1.051 24 V CA 1.796 64.083 62.300 -0.022 0.000 1.048 24 V CB -1.222 30.590 31.823 -0.019 0.000 0.666 24 V HN 0.616 nan 8.190 nan 0.000 0.456 25 A N 0.107 122.927 122.820 0.000 0.000 1.908 25 A HA -0.237 4.097 4.320 0.023 0.000 0.218 25 A C 2.387 179.973 177.584 0.004 0.000 1.181 25 A CA 1.842 53.883 52.037 0.007 0.000 0.627 25 A CB -0.486 18.524 19.000 0.016 0.000 0.818 25 A HN 0.514 nan 8.150 nan 0.000 0.445 26 R N -1.267 119.235 120.500 0.003 0.000 2.096 26 R HA -0.098 4.256 4.340 0.023 0.000 0.235 26 R C 2.095 178.395 176.300 -0.001 0.000 1.127 26 R CA 1.359 57.461 56.100 0.003 0.000 0.968 26 R CB -0.563 29.739 30.300 0.004 0.000 0.861 26 R HN 0.489 nan 8.270 nan 0.000 0.440 27 L N 0.892 122.112 121.223 -0.006 0.000 2.046 27 L HA -0.089 4.265 4.340 0.023 0.000 0.208 27 L C 2.256 179.124 176.870 -0.004 0.000 1.077 27 L CA 1.867 56.703 54.840 -0.007 0.000 0.747 27 L CB -0.619 41.433 42.059 -0.012 0.000 0.896 27 L HN 0.116 nan 8.230 nan 0.000 0.432 28 A N -0.712 122.107 122.820 -0.003 0.000 1.902 28 A HA -0.230 4.104 4.320 0.023 0.000 0.217 28 A C 2.348 179.932 177.584 0.000 0.000 1.181 28 A CA 1.928 53.964 52.037 -0.001 0.000 0.623 28 A CB -0.493 18.507 19.000 0.000 0.000 0.818 28 A HN 0.502 nan 8.150 nan 0.000 0.443 29 K N -0.440 119.961 120.400 0.002 0.000 2.057 29 K HA -0.046 4.288 4.320 0.023 0.000 0.206 29 K C 2.355 178.955 176.600 0.002 0.000 1.050 29 K CA 1.058 57.347 56.287 0.002 0.000 0.935 29 K CB -0.315 32.187 32.500 0.004 0.000 0.715 29 K HN 0.443 nan 8.250 nan 0.000 0.439 30 A N 1.043 123.864 122.820 0.001 0.000 1.877 30 A HA -0.127 4.207 4.320 0.023 0.000 0.216 30 A C 2.360 179.944 177.584 -0.000 0.000 1.186 30 A CA 1.469 53.507 52.037 0.000 0.000 0.620 30 A CB -0.661 18.339 19.000 -0.000 0.000 0.822 30 A HN 0.074 nan 8.150 nan 0.000 0.443 31 V N -0.164 119.750 119.914 -0.001 0.000 2.427 31 V HA -0.138 3.996 4.120 0.023 0.000 0.248 31 V C 2.711 178.805 176.094 -0.000 0.000 1.051 31 V CA 1.830 64.130 62.300 -0.001 0.000 1.048 31 V CB -1.266 30.556 31.823 -0.002 0.000 0.666 31 V HN 0.621 nan 8.190 nan 0.000 0.456 32 G N -0.697 108.103 108.800 0.000 0.000 2.534 32 G HA2 -0.076 3.898 3.960 0.023 0.000 0.217 32 G HA3 -0.076 3.898 3.960 0.023 0.000 0.217 32 G C 0.694 175.595 174.900 0.001 0.000 1.128 32 G CA 0.110 45.210 45.100 0.001 0.000 0.784 32 G HN 0.536 nan 8.290 nan 0.000 0.542 33 E N 0.000 120.201 120.200 0.001 0.000 2.725 33 E HA 0.000 4.364 4.350 0.023 0.000 0.291 33 E CA 0.000 56.401 56.400 0.001 0.000 0.976 33 E CB 0.000 29.701 29.700 0.001 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440