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 1vqn_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.049 176.117 -0.113 0.000 1.063 12 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 12 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 13 P HA 0.009 nan 4.420 nan 0.000 0.263 13 P C 0.876 178.034 177.300 -0.235 0.000 1.168 13 P CA 0.559 63.557 63.100 -0.170 0.000 0.759 13 P CB 0.744 32.258 31.700 -0.311 0.000 0.782 14 E N 1.932 122.099 120.200 -0.055 0.000 2.153 14 E HA -0.160 4.190 4.350 0.000 0.000 0.194 14 E C 1.598 178.188 176.600 -0.017 0.000 0.988 14 E CA 0.984 57.371 56.400 -0.022 0.000 0.811 14 E CB -0.201 29.531 29.700 0.054 0.000 0.746 14 E HN 0.719 nan 8.360 nan 0.000 0.466 15 W N 1.366 122.666 121.300 -0.000 0.000 2.467 15 W HA -0.034 4.626 4.660 -0.000 0.000 0.275 15 W C 1.119 177.638 176.519 -0.000 0.000 1.239 15 W CA 0.433 57.778 57.345 -0.000 0.000 1.266 15 W CB -0.378 29.082 29.460 -0.000 0.000 1.112 15 W HN -0.101 nan 8.180 nan 0.000 0.576 16 K N 0.785 120.569 120.400 -1.027 0.000 2.217 16 K HA -0.094 4.226 4.320 0.000 0.000 0.202 16 K C 2.304 178.680 176.600 -0.373 0.000 1.051 16 K CA 1.359 57.089 56.287 -0.930 0.000 0.952 16 K CB -0.128 31.754 32.500 -1.030 0.000 0.736 16 K HN 0.243 nan 8.250 nan 0.000 0.453 17 Q N 0.718 120.358 119.800 -0.266 0.000 2.062 17 Q HA -0.112 4.228 4.340 0.000 0.000 0.196 17 Q C 1.767 177.726 176.000 -0.069 0.000 0.967 17 Q CA 1.125 56.846 55.803 -0.137 0.000 0.832 17 Q CB 0.109 28.785 28.738 -0.103 0.000 0.899 17 Q HN 0.316 nan 8.270 nan 0.000 0.442 18 E N 0.538 120.720 120.200 -0.030 0.000 2.204 18 E HA -0.229 4.121 4.350 0.000 0.000 0.195 18 E C 1.753 178.371 176.600 0.030 0.000 0.990 18 E CA 0.931 57.342 56.400 0.018 0.000 0.821 18 E CB 0.111 29.847 29.700 0.061 0.000 0.750 18 E HN 0.228 nan 8.360 nan 0.000 0.477 19 E N 0.568 120.786 120.200 0.030 0.000 2.016 19 E HA -0.135 4.215 4.350 0.000 0.000 0.190 19 E C 2.041 178.648 176.600 0.012 0.000 0.985 19 E CA 0.978 57.408 56.400 0.051 0.000 0.802 19 E CB -0.169 29.581 29.700 0.085 0.000 0.762 19 E HN -0.014 nan 8.360 nan 0.000 0.448 20 V N 2.039 121.938 119.914 -0.025 0.000 2.370 20 V HA -0.331 3.789 4.120 0.000 0.000 0.252 20 V C 1.773 177.859 176.094 -0.013 0.000 1.068 20 V CA 2.292 64.576 62.300 -0.027 0.000 1.061 20 V CB -0.666 31.127 31.823 -0.050 0.000 0.656 20 V HN 0.353 nan 8.190 nan 0.000 0.455 21 D N 0.203 120.597 120.400 -0.010 0.000 2.097 21 D HA -0.092 4.548 4.640 0.000 0.000 0.197 21 D C 2.304 178.608 176.300 0.006 0.000 0.984 21 D CA 1.594 55.593 54.000 -0.003 0.000 0.826 21 D CB -0.369 40.430 40.800 -0.002 0.000 0.973 21 D HN 0.455 nan 8.370 nan 0.000 0.460 22 A N 1.406 124.234 122.820 0.014 0.000 1.892 22 A HA -0.202 4.118 4.320 0.000 0.000 0.218 22 A C 2.417 180.011 177.584 0.017 0.000 1.188 22 A CA 1.260 53.309 52.037 0.021 0.000 0.631 22 A CB -0.921 18.099 19.000 0.034 0.000 0.822 22 A HN 0.192 nan 8.150 nan 0.000 0.447 23 I N -0.480 120.100 120.570 0.017 0.000 2.163 23 I HA -0.226 3.944 4.170 0.000 0.000 0.243 23 I C 2.274 178.395 176.117 0.008 0.000 1.085 23 I CA 1.333 62.641 61.300 0.014 0.000 1.347 23 I CB -0.413 37.594 38.000 0.013 0.000 1.044 23 I HN 0.155 nan 8.210 nan 0.000 0.408 24 V N 0.618 120.534 119.914 0.004 0.000 2.720 24 V HA -0.271 3.849 4.120 0.000 0.000 0.256 24 V C 2.352 178.448 176.094 0.003 0.000 1.082 24 V CA 1.843 64.143 62.300 0.001 0.000 1.101 24 V CB -0.689 31.132 31.823 -0.003 0.000 0.693 24 V HN 0.482 nan 8.190 nan 0.000 0.479 25 E N -0.672 119.531 120.200 0.005 0.000 2.358 25 E HA -0.080 4.270 4.350 0.000 0.000 0.195 25 E C 2.144 178.747 176.600 0.007 0.000 1.010 25 E CA 0.615 57.019 56.400 0.006 0.000 0.856 25 E CB 0.057 29.761 29.700 0.008 0.000 0.795 25 E HN 0.570 nan 8.360 nan 0.000 0.504 26 M N -0.317 119.288 119.600 0.008 0.000 2.466 26 M HA 0.082 4.562 4.480 0.000 0.000 0.265 26 M C 1.952 178.255 176.300 0.006 0.000 1.122 26 M CA 0.480 55.785 55.300 0.008 0.000 1.157 26 M CB 0.273 32.879 32.600 0.010 0.000 1.352 26 M HN 0.126 nan 8.290 nan 0.000 0.464 27 I N 0.035 120.609 120.570 0.005 0.000 2.286 27 I HA -0.218 3.952 4.170 0.000 0.000 0.245 27 I C 2.244 178.362 176.117 0.003 0.000 1.104 27 I CA 1.236 62.538 61.300 0.004 0.000 1.397 27 I CB -0.390 37.611 38.000 0.003 0.000 1.072 27 I HN 0.333 nan 8.210 nan 0.000 0.417 28 E N 0.918 121.120 120.200 0.003 0.000 2.160 28 E HA -0.149 4.201 4.350 0.000 0.000 0.195 28 E C 1.125 177.726 176.600 0.002 0.000 0.991 28 E CA 1.083 57.484 56.400 0.002 0.000 0.810 28 E CB 0.201 29.902 29.700 0.002 0.000 0.742 28 E HN 0.558 nan 8.360 nan 0.000 0.466 64 N N 0.133 118.851 118.700 0.031 0.000 2.094 64 N HA -0.234 4.506 4.740 0.000 0.000 0.191 64 N C 1.467 176.985 175.510 0.013 0.000 1.023 64 N CA 2.137 55.198 53.050 0.019 0.000 0.857 64 N CB -0.018 38.479 38.487 0.016 0.000 1.013 64 N HN 0.660 nan 8.380 nan 0.000 0.426 65 T N 0.160 114.721 114.554 0.012 0.000 2.788 65 T HA -0.074 4.276 4.350 0.000 0.000 0.268 65 T C 1.920 176.614 174.700 -0.010 0.000 1.044 65 T CA 0.789 62.888 62.100 -0.001 0.000 1.139 65 T CB -0.524 68.342 68.868 -0.004 0.000 0.867 65 T HN 0.157 nan 8.240 nan 0.000 0.454 66 L N 0.099 121.319 121.223 -0.005 0.000 2.217 66 L HA 0.140 4.480 4.340 0.000 0.000 0.211 66 L C 2.689 179.556 176.870 -0.005 0.000 1.107 66 L CA 0.750 55.581 54.840 -0.015 0.000 0.783 66 L CB -0.575 41.483 42.059 -0.002 0.000 0.919 66 L HN 0.277 nan 8.230 nan 0.000 0.442 67 L N -0.557 120.669 121.223 0.005 0.000 2.095 67 L HA -0.124 4.216 4.340 0.000 0.000 0.204 67 L C 2.435 179.305 176.870 -0.001 0.000 1.080 67 L CA 1.100 55.944 54.840 0.005 0.000 0.759 67 L CB -0.452 41.613 42.059 0.010 0.000 0.914 67 L HN 0.252 nan 8.230 nan 0.000 0.439 68 E N 0.030 120.229 120.200 -0.002 0.000 2.110 68 E HA -0.247 4.103 4.350 0.000 0.000 0.193 68 E C 2.202 178.796 176.600 -0.010 0.000 0.988 68 E CA 0.821 57.218 56.400 -0.005 0.000 0.804 68 E CB -0.025 29.672 29.700 -0.005 0.000 0.745 68 E HN 0.198 nan 8.360 nan 0.000 0.458 69 R N 1.207 121.698 120.500 -0.015 0.000 2.083 69 R HA -0.133 4.207 4.340 0.000 0.000 0.237 69 R C 2.066 178.355 176.300 -0.018 0.000 1.137 69 R CA 1.765 57.852 56.100 -0.022 0.000 0.951 69 R CB -0.693 29.586 30.300 -0.034 0.000 0.851 69 R HN 0.167 nan 8.270 nan 0.000 0.434 70 A N 0.444 123.255 122.820 -0.015 0.000 1.858 70 A HA -0.109 4.211 4.320 0.000 0.000 0.216 70 A C 2.288 179.867 177.584 -0.008 0.000 1.190 70 A CA 1.638 53.669 52.037 -0.011 0.000 0.617 70 A CB -0.817 18.180 19.000 -0.005 0.000 0.827 70 A HN 0.339 nan 8.150 nan 0.000 0.443 71 L N -0.336 120.884 121.223 -0.005 0.000 2.013 71 L HA -0.260 4.080 4.340 0.000 0.000 0.212 71 L C 2.137 179.004 176.870 -0.006 0.000 1.073 71 L CA 1.734 56.572 54.840 -0.004 0.000 0.753 71 L CB -0.914 41.144 42.059 -0.002 0.000 0.890 71 L HN 0.383 nan 8.230 nan 0.000 0.432 72 D N -0.053 120.342 120.400 -0.008 0.000 2.271 72 D HA -0.115 4.525 4.640 0.000 0.000 0.207 72 D C 0.618 176.912 176.300 -0.009 0.000 0.983 72 D CA 1.006 55.001 54.000 -0.008 0.000 0.878 72 D CB -0.022 40.771 40.800 -0.011 0.000 0.920 72 D HN 0.439 nan 8.370 nan 0.000 0.479 73 D N 0.000 120.394 120.400 -0.009 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.995 54.000 -0.009 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000