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_E 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 0.004 0.000 1.182 3 V CA 0.000 62.302 62.300 0.003 0.000 1.235 3 V CB 0.000 31.825 31.823 0.003 0.000 1.184 4 K N 0.989 121.392 120.400 0.004 0.000 2.032 4 K HA -0.206 4.112 4.320 -0.002 0.000 0.209 4 K C 1.890 178.493 176.600 0.005 0.000 1.048 4 K CA 2.661 58.951 56.287 0.005 0.000 0.927 4 K CB 0.009 32.511 32.500 0.005 0.000 0.712 4 K HN 0.676 nan 8.250 nan 0.000 0.441 5 Q N 0.638 120.440 119.800 0.004 0.000 2.167 5 Q HA -0.106 4.232 4.340 -0.002 0.000 0.202 5 Q C 1.867 177.870 176.000 0.004 0.000 0.970 5 Q CA 0.852 56.657 55.803 0.004 0.000 0.855 5 Q CB -0.228 28.511 28.738 0.003 0.000 0.911 5 Q HN 0.215 nan 8.270 nan 0.000 0.438 6 L N 0.158 121.383 121.223 0.004 0.000 2.056 6 L HA -0.044 4.295 4.340 -0.002 0.000 0.207 6 L C 1.945 178.818 176.870 0.005 0.000 1.078 6 L CA 1.982 56.824 54.840 0.003 0.000 0.749 6 L CB -0.962 41.098 42.059 0.002 0.000 0.901 6 L HN 0.167 nan 8.230 nan 0.000 0.433 7 A N -0.664 122.160 122.820 0.006 0.000 1.908 7 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 7 A C 1.985 179.576 177.584 0.012 0.000 1.181 7 A CA 1.919 53.962 52.037 0.009 0.000 0.627 7 A CB -0.851 18.154 19.000 0.010 0.000 0.818 7 A HN 0.545 nan 8.150 nan 0.000 0.445 8 D N 0.162 120.568 120.400 0.010 0.000 2.117 8 D HA -0.084 4.554 4.640 -0.002 0.000 0.197 8 D C 2.225 178.532 176.300 0.012 0.000 0.987 8 D CA 1.591 55.598 54.000 0.012 0.000 0.829 8 D CB -0.487 40.319 40.800 0.009 0.000 0.961 8 D HN 0.444 nan 8.370 nan 0.000 0.460 9 A N 0.681 123.506 122.820 0.008 0.000 1.898 9 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 9 A C 2.549 180.138 177.584 0.008 0.000 1.181 9 A CA 1.082 53.123 52.037 0.006 0.000 0.620 9 A CB -0.701 18.301 19.000 0.003 0.000 0.819 9 A HN 0.144 nan 8.150 nan 0.000 0.442 10 V N 0.381 120.300 119.914 0.009 0.000 2.407 10 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 10 V C 2.524 178.629 176.094 0.020 0.000 1.055 10 V CA 2.046 64.352 62.300 0.010 0.000 1.049 10 V CB -0.698 31.130 31.823 0.007 0.000 0.662 10 V HN 0.525 nan 8.190 nan 0.000 0.455 11 E N -0.061 120.155 120.200 0.027 0.000 2.077 11 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 11 E C 2.208 178.839 176.600 0.052 0.000 0.989 11 E CA 1.441 57.868 56.400 0.044 0.000 0.800 11 E CB -0.122 29.602 29.700 0.041 0.000 0.746 11 E HN 0.658 nan 8.360 nan 0.000 0.452 12 E N 0.941 121.161 120.200 0.034 0.000 2.077 12 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 12 E C 2.030 178.647 176.600 0.028 0.000 0.989 12 E CA 0.568 56.984 56.400 0.028 0.000 0.800 12 E CB -0.284 29.422 29.700 0.010 0.000 0.746 12 E HN 0.104 nan 8.360 nan 0.000 0.452 13 L N 0.218 121.453 121.223 0.019 0.000 2.046 13 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 13 L C 2.143 179.025 176.870 0.020 0.000 1.077 13 L CA 2.220 57.066 54.840 0.011 0.000 0.747 13 L CB -1.020 41.038 42.059 -0.001 0.000 0.896 13 L HN 0.192 nan 8.230 nan 0.000 0.432 14 A N -1.488 121.351 122.820 0.032 0.000 1.908 14 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 14 A C 2.389 180.063 177.584 0.150 0.000 1.181 14 A CA 2.062 54.116 52.037 0.029 0.000 0.627 14 A CB -0.977 18.063 19.000 0.066 0.000 0.818 14 A HN 0.534 nan 8.150 nan 0.000 0.445 15 S N -0.107 115.718 115.700 0.210 0.000 2.368 15 S HA -0.050 4.419 4.470 -0.002 0.000 0.225 15 S C 2.324 177.123 174.600 0.332 0.000 1.030 15 S CA 1.203 59.592 58.200 0.315 0.000 0.999 15 S CB -0.519 62.806 63.200 0.208 0.000 0.844 15 S HN 0.815 nan 8.310 nan 0.000 0.459 16 A N 2.493 125.391 122.820 0.130 0.000 1.908 16 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 16 A C 1.894 179.550 177.584 0.120 0.000 1.181 16 A CA 1.757 53.829 52.037 0.058 0.000 0.627 16 A CB -0.689 18.304 19.000 -0.011 0.000 0.818 16 A HN 0.449 nan 8.150 nan 0.000 0.445 17 N N -1.428 117.313 118.700 0.069 0.000 2.270 17 N HA -0.077 4.661 4.740 -0.002 0.000 0.181 17 N C 1.364 176.887 175.510 0.021 0.000 1.016 17 N CA 1.135 54.189 53.050 0.006 0.000 0.870 17 N CB -0.532 37.908 38.487 -0.079 0.000 0.979 17 N HN 0.591 nan 8.380 nan 0.000 0.431 18 Y N 0.734 121.082 120.300 0.080 0.000 2.181 18 Y HA -0.150 4.400 4.550 -0.001 0.000 0.288 18 Y C 2.245 178.168 175.900 0.040 0.000 1.146 18 Y CA 1.363 59.490 58.100 0.046 0.000 1.164 18 Y CB -0.673 37.804 38.460 0.027 0.000 0.982 18 Y HN 0.238 nan 8.280 nan 0.000 0.515 19 H N -1.382 117.788 119.070 0.167 0.000 2.319 19 H HA -0.181 4.374 4.556 -0.001 0.000 0.299 19 H C 2.082 177.446 175.328 0.061 0.000 1.092 19 H CA 1.799 57.900 56.048 0.089 0.000 1.302 19 H CB -0.585 29.214 29.762 0.061 0.000 1.373 19 H HN 0.210 nan 8.280 nan 0.000 0.497 20 L N 0.427 121.754 121.223 0.174 0.000 2.046 20 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 20 L C 2.347 179.256 176.870 0.064 0.000 1.077 20 L CA 1.812 56.706 54.840 0.091 0.000 0.747 20 L CB -1.041 41.051 42.059 0.055 0.000 0.896 20 L HN 0.268 nan 8.230 nan 0.000 0.432 21 A N -0.384 122.473 122.820 0.062 0.000 1.908 21 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 21 A C 2.286 179.900 177.584 0.049 0.000 1.181 21 A CA 1.913 53.978 52.037 0.046 0.000 0.627 21 A CB -1.035 17.995 19.000 0.050 0.000 0.818 21 A HN 0.675 nan 8.150 nan 0.000 0.445 22 N N 0.546 119.281 118.700 0.059 0.000 2.104 22 N HA -0.162 4.577 4.740 -0.002 0.000 0.190 22 N C 1.905 177.432 175.510 0.028 0.000 1.024 22 N CA 1.781 54.850 53.050 0.031 0.000 0.853 22 N CB -0.300 38.187 38.487 0.000 0.000 1.008 22 N HN 0.370 nan 8.380 nan 0.000 0.424 23 A N 0.796 123.640 122.820 0.040 0.000 1.898 23 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 23 A C 2.581 180.181 177.584 0.026 0.000 1.181 23 A CA 1.365 53.423 52.037 0.036 0.000 0.620 23 A CB -0.780 18.248 19.000 0.048 0.000 0.819 23 A HN 0.187 nan 8.150 nan 0.000 0.442 24 V N -0.055 119.875 119.914 0.026 0.000 2.343 24 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 24 V C 3.049 179.153 176.094 0.016 0.000 1.051 24 V CA 1.872 64.183 62.300 0.019 0.000 1.036 24 V CB -1.243 30.590 31.823 0.016 0.000 0.654 24 V HN 0.613 nan 8.190 nan 0.000 0.451 25 A N -0.085 122.745 122.820 0.017 0.000 1.908 25 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 25 A C 2.388 179.979 177.584 0.011 0.000 1.181 25 A CA 1.901 53.947 52.037 0.014 0.000 0.627 25 A CB -0.498 18.512 19.000 0.016 0.000 0.818 25 A HN 0.508 nan 8.150 nan 0.000 0.445 26 R N -1.347 119.160 120.500 0.012 0.000 2.092 26 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 26 R C 2.093 178.399 176.300 0.009 0.000 1.119 26 R CA 1.305 57.411 56.100 0.010 0.000 0.970 26 R CB -0.462 29.845 30.300 0.011 0.000 0.864 26 R HN 0.499 nan 8.270 nan 0.000 0.440 27 L N 0.720 121.949 121.223 0.011 0.000 2.093 27 L HA -0.058 4.280 4.340 -0.002 0.000 0.208 27 L C 2.215 179.089 176.870 0.007 0.000 1.085 27 L CA 1.802 56.648 54.840 0.009 0.000 0.755 27 L CB -0.564 41.501 42.059 0.010 0.000 0.904 27 L HN 0.097 nan 8.230 nan 0.000 0.435 28 A N -0.631 122.193 122.820 0.008 0.000 1.908 28 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 28 A C 2.394 179.981 177.584 0.005 0.000 1.181 28 A CA 2.009 54.049 52.037 0.006 0.000 0.627 28 A CB -0.542 18.462 19.000 0.006 0.000 0.818 28 A HN 0.483 nan 8.150 nan 0.000 0.445 29 K N -0.608 119.796 120.400 0.006 0.000 2.026 29 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 29 K C 2.350 178.952 176.600 0.004 0.000 1.048 29 K CA 1.156 57.446 56.287 0.004 0.000 0.929 29 K CB -0.319 32.184 32.500 0.004 0.000 0.713 29 K HN 0.450 nan 8.250 nan 0.000 0.439 30 A N 0.845 123.668 122.820 0.005 0.000 1.902 30 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 30 A C 2.315 179.901 177.584 0.004 0.000 1.181 30 A CA 1.403 53.442 52.037 0.004 0.000 0.623 30 A CB -0.588 18.415 19.000 0.005 0.000 0.818 30 A HN 0.088 nan 8.150 nan 0.000 0.443 31 V N -0.205 119.711 119.914 0.004 0.000 2.343 31 V HA -0.163 3.956 4.120 -0.002 0.000 0.247 31 V C 2.738 178.834 176.094 0.003 0.000 1.051 31 V CA 1.985 64.287 62.300 0.004 0.000 1.036 31 V CB -1.287 30.538 31.823 0.004 0.000 0.654 31 V HN 0.613 nan 8.190 nan 0.000 0.451 32 G N -0.872 107.929 108.800 0.003 0.000 2.484 32 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.218 32 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.218 32 G C 0.701 175.603 174.900 0.002 0.000 1.130 32 G CA 0.083 45.184 45.100 0.003 0.000 0.784 32 G HN 0.533 nan 8.290 nan 0.000 0.543 33 E N 0.000 120.201 120.200 0.002 0.000 2.725 33 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 33 E CA 0.000 56.401 56.400 0.002 0.000 0.976 33 E CB 0.000 29.701 29.700 0.002 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440