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_B 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 4.120 4.120 -0.000 0.000 0.244 3 V C 0.000 176.094 176.094 0.000 0.000 1.182 3 V CA 0.000 62.300 62.300 0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 0.000 0.000 1.184 4 K N 0.770 121.170 120.400 -0.001 0.000 2.026 4 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 4 K C 1.719 178.318 176.600 -0.001 0.000 1.048 4 K CA 2.376 58.663 56.287 -0.001 0.000 0.929 4 K CB 0.082 32.580 32.500 -0.002 0.000 0.713 4 K HN 0.741 8.991 8.250 -0.000 0.000 0.439 5 Q N 0.754 120.554 119.800 -0.001 0.000 2.096 5 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 5 Q C 1.940 177.941 176.000 0.001 0.000 0.982 5 Q CA 1.322 57.124 55.803 -0.000 0.000 0.850 5 Q CB -0.327 28.411 28.738 0.000 0.000 0.901 5 Q HN 0.278 8.548 8.270 -0.000 0.000 0.422 6 L N 0.024 121.248 121.223 0.001 0.000 2.056 6 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 6 L C 1.942 178.814 176.870 0.003 0.000 1.078 6 L CA 2.064 56.905 54.840 0.002 0.000 0.749 6 L CB -1.058 41.003 42.059 0.003 0.000 0.901 6 L HN 0.174 8.404 8.230 -0.000 0.000 0.433 7 A N -0.765 122.056 122.820 0.002 0.000 1.902 7 A HA -0.231 4.087 4.320 -0.002 0.000 0.217 7 A C 2.009 179.593 177.584 0.001 0.000 1.181 7 A CA 1.910 53.948 52.037 0.001 0.000 0.623 7 A CB -0.901 18.099 19.000 -0.000 0.000 0.818 7 A HN 0.511 8.661 8.150 -0.000 0.000 0.443 8 D N 0.009 120.409 120.400 -0.001 0.000 2.123 8 D HA -0.076 4.563 4.640 -0.002 0.000 0.196 8 D C 2.218 178.518 176.300 0.000 0.000 0.992 8 D CA 1.574 55.572 54.000 -0.002 0.000 0.833 8 D CB -0.395 40.404 40.800 -0.003 0.000 0.954 8 D HN 0.431 8.801 8.370 -0.000 0.000 0.455 9 A N 0.341 123.162 122.820 0.002 0.000 1.873 9 A HA -0.121 4.197 4.320 -0.002 0.000 0.215 9 A C 2.514 180.102 177.584 0.008 0.000 1.186 9 A CA 1.200 53.240 52.037 0.005 0.000 0.616 9 A CB -0.719 18.284 19.000 0.005 0.000 0.823 9 A HN 0.148 8.298 8.150 -0.000 0.000 0.442 10 V N 0.144 120.062 119.914 0.008 0.000 2.343 10 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 10 V C 2.439 178.541 176.094 0.013 0.000 1.051 10 V CA 2.157 64.464 62.300 0.011 0.000 1.036 10 V CB -0.778 31.051 31.823 0.010 0.000 0.654 10 V HN 0.597 8.787 8.190 -0.000 0.000 0.451 11 E N -0.257 119.947 120.200 0.007 0.000 2.077 11 E HA -0.286 4.062 4.350 -0.002 0.000 0.193 11 E C 2.264 178.867 176.600 0.006 0.000 0.989 11 E CA 1.537 57.940 56.400 0.004 0.000 0.800 11 E CB -0.006 29.692 29.700 -0.004 0.000 0.746 11 E HN 0.598 8.958 8.360 -0.000 0.000 0.452 12 E N 0.811 121.014 120.200 0.006 0.000 2.106 12 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 12 E C 1.953 178.566 176.600 0.022 0.000 0.984 12 E CA 0.475 56.880 56.400 0.008 0.000 0.806 12 E CB -0.205 29.498 29.700 0.005 0.000 0.750 12 E HN 0.116 8.476 8.360 -0.000 0.000 0.458 13 L N 0.279 121.517 121.223 0.024 0.000 2.046 13 L HA -0.053 4.285 4.340 -0.002 0.000 0.208 13 L C 2.170 179.070 176.870 0.050 0.000 1.077 13 L CA 2.222 57.082 54.840 0.034 0.000 0.747 13 L CB -1.023 41.052 42.059 0.027 0.000 0.896 13 L HN 0.183 8.413 8.230 -0.000 0.000 0.432 14 A N -1.359 121.490 122.820 0.048 0.000 1.883 14 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 14 A C 2.382 180.027 177.584 0.101 0.000 1.186 14 A CA 2.144 54.224 52.037 0.071 0.000 0.624 14 A CB -1.060 17.970 19.000 0.051 0.000 0.822 14 A HN 0.545 8.695 8.150 -0.000 0.000 0.444 15 S N -0.060 115.677 115.700 0.062 0.000 2.370 15 S HA -0.090 4.379 4.470 -0.002 0.000 0.226 15 S C 2.298 176.974 174.600 0.126 0.000 1.033 15 S CA 1.321 59.560 58.200 0.066 0.000 1.011 15 S CB -0.528 62.677 63.200 0.010 0.000 0.852 15 S HN 0.825 9.135 8.310 -0.000 0.000 0.457 16 A N 2.466 125.347 122.820 0.101 0.000 1.902 16 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 16 A C 1.912 179.587 177.584 0.152 0.000 1.181 16 A CA 1.602 53.715 52.037 0.126 0.000 0.623 16 A CB -0.666 18.383 19.000 0.082 0.000 0.818 16 A HN 0.441 8.591 8.150 -0.000 0.000 0.443 17 N N -1.649 117.124 118.700 0.122 0.000 2.244 17 N HA -0.110 4.628 4.740 -0.002 0.000 0.183 17 N C 1.436 177.010 175.510 0.107 0.000 1.016 17 N CA 1.252 54.357 53.050 0.092 0.000 0.866 17 N CB -0.548 37.979 38.487 0.067 0.000 0.980 17 N HN 0.645 9.025 8.380 -0.000 0.000 0.430 18 Y N 0.524 120.856 120.300 0.054 0.000 2.200 18 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 18 Y C 2.628 178.578 175.900 0.084 0.000 1.137 18 Y CA 1.694 59.827 58.100 0.054 0.000 1.163 18 Y CB -0.361 38.129 38.460 0.050 0.000 0.988 18 Y HN 0.187 8.467 8.280 -0.000 0.000 0.518 19 H N -0.476 118.713 119.070 0.198 0.000 2.352 19 H HA -0.186 4.368 4.556 -0.002 0.000 0.299 19 H C 2.049 177.400 175.328 0.038 0.000 1.097 19 H CA 2.052 58.167 56.048 0.111 0.000 1.311 19 H CB -0.533 29.280 29.762 0.084 0.000 1.377 19 H HN 0.378 8.658 8.280 -0.000 0.000 0.504 20 L N 0.336 121.550 121.223 -0.016 0.000 2.017 20 L HA -0.050 4.288 4.340 -0.002 0.000 0.208 20 L C 2.478 179.278 176.870 -0.116 0.000 1.073 20 L CA 2.054 56.837 54.840 -0.095 0.000 0.745 20 L CB -1.358 40.686 42.059 -0.025 0.000 0.894 20 L HN 0.358 8.588 8.230 -0.000 0.000 0.432 21 A N -0.299 122.450 122.820 -0.117 0.000 1.908 21 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 21 A C 2.100 179.583 177.584 -0.169 0.000 1.181 21 A CA 1.987 53.923 52.037 -0.168 0.000 0.627 21 A CB -0.877 17.958 19.000 -0.275 0.000 0.818 21 A HN 0.625 8.775 8.150 -0.000 0.000 0.445 22 N N 0.435 119.036 118.700 -0.165 0.000 2.104 22 N HA -0.130 4.609 4.740 -0.002 0.000 0.190 22 N C 1.878 177.323 175.510 -0.109 0.000 1.024 22 N CA 1.705 54.690 53.050 -0.109 0.000 0.853 22 N CB -0.635 37.840 38.487 -0.020 0.000 1.008 22 N HN 0.490 8.870 8.380 -0.000 0.000 0.424 23 A N 0.653 123.377 122.820 -0.160 0.000 1.898 23 A HA -0.048 4.270 4.320 -0.002 0.000 0.216 23 A C 2.522 180.047 177.584 -0.099 0.000 1.181 23 A CA 1.177 53.126 52.037 -0.147 0.000 0.620 23 A CB -0.718 18.153 19.000 -0.216 0.000 0.819 23 A HN 0.104 8.254 8.150 -0.000 0.000 0.442 24 V N -0.061 119.795 119.914 -0.096 0.000 2.343 24 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 24 V C 3.047 179.104 176.094 -0.062 0.000 1.051 24 V CA 1.901 64.158 62.300 -0.072 0.000 1.036 24 V CB -1.222 30.560 31.823 -0.069 0.000 0.654 24 V HN 0.607 8.797 8.190 -0.000 0.000 0.451 25 A N -0.058 122.719 122.820 -0.071 0.000 1.933 25 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 25 A C 2.381 179.939 177.584 -0.043 0.000 1.175 25 A CA 1.704 53.706 52.037 -0.057 0.000 0.628 25 A CB -0.469 18.492 19.000 -0.065 0.000 0.814 25 A HN 0.512 8.662 8.150 -0.000 0.000 0.444 26 R N -1.240 119.233 120.500 -0.045 0.000 2.115 26 R HA -0.061 4.278 4.340 -0.002 0.000 0.230 26 R C 2.068 178.350 176.300 -0.030 0.000 1.111 26 R CA 1.257 57.337 56.100 -0.033 0.000 0.976 26 R CB -0.517 29.764 30.300 -0.031 0.000 0.870 26 R HN 0.501 8.771 8.270 -0.000 0.000 0.445 27 L N 0.936 122.137 121.223 -0.036 0.000 2.056 27 L HA -0.062 4.276 4.340 -0.002 0.000 0.207 27 L C 2.259 179.114 176.870 -0.025 0.000 1.078 27 L CA 1.809 56.631 54.840 -0.030 0.000 0.749 27 L CB -0.608 41.431 42.059 -0.034 0.000 0.901 27 L HN 0.091 8.321 8.230 -0.000 0.000 0.433 28 A N -0.410 122.393 122.820 -0.028 0.000 1.883 28 A HA -0.260 4.058 4.320 -0.002 0.000 0.217 28 A C 2.341 179.913 177.584 -0.019 0.000 1.186 28 A CA 2.122 54.145 52.037 -0.024 0.000 0.624 28 A CB -0.558 18.426 19.000 -0.027 0.000 0.822 28 A HN 0.519 8.669 8.150 -0.000 0.000 0.444 29 K N -0.398 119.990 120.400 -0.019 0.000 2.063 29 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 29 K C 2.328 178.920 176.600 -0.012 0.000 1.048 29 K CA 1.197 57.475 56.287 -0.015 0.000 0.928 29 K CB -0.356 32.136 32.500 -0.014 0.000 0.713 29 K HN 0.456 8.706 8.250 -0.000 0.000 0.442 30 A N 0.975 123.787 122.820 -0.013 0.000 1.902 30 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 30 A C 2.376 179.953 177.584 -0.010 0.000 1.181 30 A CA 1.499 53.530 52.037 -0.011 0.000 0.623 30 A CB -0.678 18.315 19.000 -0.012 0.000 0.818 30 A HN 0.081 8.231 8.150 -0.000 0.000 0.443 31 V N -0.217 119.689 119.914 -0.012 0.000 2.407 31 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 31 V C 2.687 178.775 176.094 -0.010 0.000 1.055 31 V CA 1.932 64.225 62.300 -0.011 0.000 1.049 31 V CB -1.226 30.590 31.823 -0.013 0.000 0.662 31 V HN 0.624 8.814 8.190 -0.000 0.000 0.455 32 G N 0.261 109.055 108.800 -0.010 0.000 2.572 32 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.216 32 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.216 32 G C 0.586 175.482 174.900 -0.007 0.000 1.133 32 G CA 0.520 45.614 45.100 -0.009 0.000 0.791 32 G HN 0.694 8.984 8.290 -0.000 0.000 0.538 33 E N 0.000 120.196 120.200 -0.007 0.000 2.725 33 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 33 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 33 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 33 E HN 0.000 8.360 8.360 -0.000 0.000 0.440