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 1wqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPcYEVcLQQ HGNVKEcEEA cKHPVE 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 1 D HA 0.000 4.690 4.640 0.083 0.000 0.175 1 D C 0.000 176.348 176.300 0.081 0.000 2.045 1 D CA 0.000 54.041 54.000 0.068 0.000 0.868 1 D CB 0.000 40.826 40.800 0.044 0.000 0.688 2 P HA -0.094 4.350 4.420 0.040 0.000 0.218 2 P C 0.898 178.235 177.300 0.061 0.000 1.152 2 P CA 2.310 65.439 63.100 0.048 0.000 0.826 2 P CB 0.026 31.746 31.700 0.034 0.000 0.790 3 c N -1.226 117.420 118.600 0.076 0.000 2.359 3 c HA -0.423 4.188 4.570 0.068 0.000 0.279 3 c C 1.061 175.232 174.090 0.135 0.000 1.191 3 c CA 3.860 60.244 56.329 0.091 0.000 1.764 3 c CB -1.392 41.171 42.510 0.088 0.000 2.026 3 c HN 0.270 8.542 8.230 0.069 0.000 0.442 4 Y N 0.975 121.281 120.300 0.011 0.000 2.081 4 Y HA -0.519 4.036 4.550 0.009 0.000 0.280 4 Y C 1.723 177.634 175.900 0.018 0.000 1.163 4 Y CA 2.393 60.499 58.100 0.011 0.000 1.135 4 Y CB -0.576 37.888 38.460 0.005 0.000 0.970 4 Y HN -0.136 8.294 8.280 0.250 0.000 0.498 5 E N -1.083 119.125 120.200 0.012 0.000 2.086 5 E HA -0.503 3.751 4.350 -0.160 0.000 0.200 5 E C 2.439 178.990 176.600 -0.082 0.000 1.012 5 E CA 3.603 59.958 56.400 -0.075 0.000 0.812 5 E CB -0.267 29.432 29.700 -0.002 0.000 0.743 5 E HN -0.709 7.733 8.360 0.136 0.000 0.453 6 V N -0.337 119.563 119.914 -0.023 0.000 2.287 6 V HA -0.448 3.807 4.120 -0.013 -0.143 0.248 6 V C 1.892 177.980 176.094 -0.009 0.000 1.053 6 V CA 4.776 67.072 62.300 -0.007 0.000 1.027 6 V CB -0.513 31.324 31.823 0.024 0.000 0.646 6 V HN 0.451 8.451 8.190 0.011 0.197 0.447 7 c N -0.635 117.955 118.600 -0.016 0.000 2.440 7 c HA -0.395 4.247 4.570 0.120 0.000 0.278 7 c C 2.404 176.452 174.090 -0.070 0.000 1.295 7 c CA 3.888 60.224 56.329 0.011 0.000 1.738 7 c CB -2.136 40.383 42.510 0.015 0.000 1.987 7 c HN -0.272 7.869 8.230 -0.010 0.083 0.492 8 L N -1.200 119.868 121.223 -0.258 0.000 2.042 8 L HA -0.444 3.717 4.340 -0.298 0.000 0.210 8 L C 2.190 178.983 176.870 -0.127 0.000 1.076 8 L CA 3.113 57.783 54.840 -0.283 0.000 0.749 8 L CB -0.190 41.641 42.059 -0.380 0.000 0.893 8 L HN 0.409 8.235 8.230 -0.325 0.208 0.432 9 Q N -4.183 115.561 119.800 -0.093 0.000 2.036 9 Q HA -0.193 4.108 4.340 -0.064 0.000 0.195 9 Q C 2.007 177.970 176.000 -0.062 0.000 0.971 9 Q CA 1.904 57.668 55.803 -0.065 0.000 0.826 9 Q CB 0.080 28.787 28.738 -0.052 0.000 0.896 9 Q HN -0.288 7.922 8.270 -0.100 0.000 0.449 10 Q N -3.007 116.764 119.800 -0.049 0.000 2.515 10 Q HA -0.128 4.136 4.340 -0.128 0.000 0.214 10 Q C -0.676 175.205 176.000 -0.199 0.000 0.971 10 Q CA 1.001 56.748 55.803 -0.094 0.000 0.952 10 Q CB 0.782 29.501 28.738 -0.031 0.000 0.999 10 Q HN 0.020 8.172 8.270 -0.031 0.100 0.524 11 H N -2.453 116.588 119.070 -0.049 0.000 2.916 11 H HA 0.119 4.658 4.556 -0.028 0.000 0.260 11 H C -1.675 173.619 175.328 -0.057 0.000 1.502 11 H CA -0.124 55.899 56.048 -0.041 0.000 1.171 11 H CB 3.048 32.793 29.762 -0.029 0.000 1.885 11 H HN -0.530 7.638 8.280 -0.002 0.111 0.641 12 G N -0.706 108.189 108.800 0.158 0.000 4.917 12 G HA2 0.095 4.057 3.960 0.003 0.000 0.244 12 G HA3 0.095 4.085 3.960 0.051 0.000 0.244 12 G C -1.079 173.852 174.900 0.052 0.000 1.072 12 G CA 0.149 45.282 45.100 0.055 0.000 0.850 12 G HN 0.331 8.779 8.290 0.263 0.000 0.559 13 N N 0.729 119.458 118.700 0.048 0.000 2.530 13 N HA 0.230 5.006 4.740 0.060 0.000 0.283 13 N C -1.227 174.409 175.510 0.210 0.000 1.238 13 N CA -1.097 52.001 53.050 0.079 0.000 0.971 13 N CB 2.592 41.101 38.487 0.037 0.000 1.195 13 N HN -0.449 7.951 8.380 0.033 0.000 0.583 14 V N -1.759 118.287 119.914 0.220 0.000 5.291 14 V HA 0.159 4.624 4.120 0.576 0.000 0.121 14 V C 0.128 176.249 176.094 0.045 0.000 1.045 14 V CA 0.160 62.615 62.300 0.258 0.000 1.244 14 V CB 1.960 33.871 31.823 0.148 0.000 1.865 14 V HN 0.026 8.289 8.190 0.122 0.000 0.566 15 K N 1.740 122.134 120.400 -0.010 0.000 2.148 15 K HA -0.293 3.962 4.320 -0.108 0.000 0.204 15 K C 1.587 178.155 176.600 -0.053 0.000 1.050 15 K CA 3.024 59.274 56.287 -0.062 0.000 0.942 15 K CB -1.069 31.399 32.500 -0.054 0.000 0.724 15 K HN 0.423 8.680 8.250 0.011 0.000 0.446 16 E N 2.331 122.519 120.200 -0.020 0.000 2.017 16 E HA -0.226 4.096 4.350 -0.047 0.000 0.193 16 E C 1.869 178.457 176.600 -0.021 0.000 0.997 16 E CA 3.081 59.464 56.400 -0.028 0.000 0.804 16 E CB -0.696 28.991 29.700 -0.022 0.000 0.757 16 E HN -0.038 8.304 8.360 0.003 0.020 0.448 17 c N 0.452 119.067 118.600 0.025 0.000 2.466 17 c HA -0.258 4.321 4.570 0.015 0.000 0.278 17 c C 2.179 176.297 174.090 0.046 0.000 1.288 17 c CA 2.917 59.279 56.329 0.056 0.000 1.722 17 c CB -1.448 41.145 42.510 0.138 0.000 2.017 17 c HN 0.235 8.499 8.230 0.057 0.000 0.488 18 E N -0.765 119.433 120.200 -0.004 0.000 2.049 18 E HA -0.442 3.841 4.350 -0.111 0.000 0.198 18 E C 2.714 179.258 176.600 -0.094 0.000 1.007 18 E CA 3.600 59.922 56.400 -0.131 0.000 0.809 18 E CB -0.465 29.046 29.700 -0.314 0.000 0.749 18 E HN 0.151 8.421 8.360 0.021 0.102 0.450 19 E N -1.768 118.368 120.200 -0.106 0.000 2.072 19 E HA -0.278 3.991 4.350 -0.135 0.000 0.190 19 E C 2.275 178.803 176.600 -0.121 0.000 0.982 19 E CA 2.379 58.693 56.400 -0.143 0.000 0.803 19 E CB -0.025 29.558 29.700 -0.194 0.000 0.755 19 E HN -0.042 8.135 8.360 -0.103 0.121 0.453 20 A N -1.061 121.719 122.820 -0.066 0.000 2.168 20 A HA -0.117 4.230 4.320 0.045 0.000 0.215 20 A C 0.375 177.987 177.584 0.047 0.000 1.152 20 A CA 2.076 54.119 52.037 0.008 0.000 0.716 20 A CB -0.786 18.217 19.000 0.005 0.000 0.794 20 A HN 0.200 8.201 8.150 -0.063 0.111 0.465 21 c N -3.362 115.254 118.600 0.027 0.000 2.440 21 c HA -0.195 4.402 4.570 0.045 0.000 0.278 21 c C 1.484 175.603 174.090 0.047 0.000 1.295 21 c CA 1.462 57.815 56.329 0.040 0.000 1.738 21 c CB -0.996 41.536 42.510 0.037 0.000 1.987 21 c HN -0.234 7.833 8.230 0.003 0.165 0.492 22 K N -2.189 118.242 120.400 0.051 0.000 2.356 22 K HA -0.004 4.347 4.320 0.052 0.000 0.195 22 K C 0.330 177.012 176.600 0.137 0.000 1.037 22 K CA 0.589 56.918 56.287 0.069 0.000 1.014 22 K CB 0.068 32.597 32.500 0.050 0.000 0.815 22 K HN -0.573 7.680 8.250 0.030 0.015 0.507 23 H N 2.713 121.778 119.070 -0.007 0.000 2.615 23 H HA 0.184 4.736 4.556 -0.007 0.000 0.363 23 H C -1.653 173.673 175.328 -0.004 0.000 1.148 23 H CA -2.212 53.832 56.048 -0.006 0.000 1.401 23 H CB 0.848 30.605 29.762 -0.008 0.000 1.461 23 H HN -0.593 7.660 8.280 0.186 0.139 0.588 24 P HA 0.089 4.502 4.420 -0.011 0.000 0.256 24 P C -1.164 176.123 177.300 -0.023 0.000 1.689 24 P CA -0.514 62.560 63.100 -0.044 0.000 1.124 24 P CB -0.762 30.883 31.700 -0.091 0.000 1.766 25 V N 4.071 123.996 119.914 0.017 0.000 2.928 25 V HA -0.182 3.958 4.120 0.033 0.000 0.307 25 V C 0.359 176.456 176.094 0.005 0.000 1.105 25 V CA 0.448 62.761 62.300 0.021 0.000 1.223 25 V CB 1.063 32.902 31.823 0.026 0.000 0.930 25 V HN -0.275 7.932 8.190 0.029 0.000 0.499 26 E N 0.000 120.204 120.200 0.006 0.000 2.725 26 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 26 E CA 0.000 56.401 56.400 0.001 0.000 0.976 26 E CB 0.000 29.701 29.700 0.001 0.000 0.812 26 E HN 0.000 8.368 8.360 0.013 0.000 0.440