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 1pqr_5_A DATA FIRST_RESID 1 DATA SEQUENCE GccGPYXNAA cHXcGcKVGR XXYcDRXSGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 c N 3.245 121.864 118.600 0.032 0.000 6.305 2 c HA 0.195 4.789 4.570 0.040 0.000 0.181 2 c C -0.517 173.598 174.090 0.041 0.000 2.017 2 c CA 0.295 56.647 56.329 0.038 0.000 1.655 2 c CB 0.785 43.315 42.510 0.034 0.000 1.988 2 c HN 0.276 8.525 8.230 0.031 0.000 0.284 3 c N -1.937 116.688 118.600 0.041 0.000 3.251 3 c HA 0.213 4.889 4.570 0.040 -0.081 0.224 3 c C -0.571 173.542 174.090 0.038 0.000 2.525 3 c CA 0.065 56.415 56.329 0.035 0.000 1.189 3 c CB 1.360 43.881 42.510 0.017 0.000 1.338 3 c HN 0.481 8.736 8.230 0.041 0.000 0.697 4 G N 1.026 109.840 108.800 0.024 0.000 2.566 4 G HA2 -0.334 3.630 3.960 0.007 0.000 0.280 4 G HA3 -0.334 3.645 3.960 0.031 0.000 0.280 4 G C -1.975 172.909 174.900 -0.027 0.000 1.225 4 G CA 0.887 45.995 45.100 0.013 0.000 0.966 4 G HN -0.002 8.304 8.290 0.026 0.000 0.560 5 P HA 0.051 4.344 4.420 -0.211 0.000 0.230 5 P C -1.027 176.011 177.300 -0.437 0.000 1.158 5 P CA 0.847 63.804 63.100 -0.237 0.000 0.769 5 P CB 0.252 31.797 31.700 -0.258 0.000 0.807 9 A N 1.233 124.067 122.820 0.023 0.000 1.924 9 A HA 0.175 4.506 4.320 0.018 0.000 0.211 9 A C 0.135 177.738 177.584 0.033 0.000 1.198 9 A CA 0.918 52.969 52.037 0.024 0.000 0.657 9 A CB 1.131 20.147 19.000 0.027 0.000 0.852 9 A HN 0.227 8.394 8.150 0.027 0.000 0.454 10 A N -0.993 121.856 122.820 0.049 0.000 3.056 10 A HA 0.246 4.640 4.320 0.122 0.000 0.328 10 A C -2.021 175.615 177.584 0.087 0.000 1.233 10 A CA -1.138 50.958 52.037 0.098 0.000 0.965 10 A CB -0.387 18.676 19.000 0.105 0.000 1.123 10 A HN -0.464 7.710 8.150 0.041 0.000 0.502 11 c N 3.741 122.320 118.600 -0.036 0.000 2.218 11 c HA 0.075 4.625 4.570 -0.033 0.000 0.353 11 c C -0.911 172.977 174.090 -0.337 0.000 1.070 11 c CA 0.148 56.408 56.329 -0.116 0.000 1.497 11 c CB -3.294 39.150 42.510 -0.109 0.000 1.951 11 c HN 0.507 8.648 8.230 -0.030 0.072 0.493 15 G N 1.380 110.245 108.800 0.108 0.000 2.920 15 G HA2 0.154 4.166 3.960 0.087 0.000 0.208 15 G HA3 0.154 4.438 3.960 0.192 -0.210 0.208 15 G C -0.339 174.596 174.900 0.058 0.000 1.159 15 G CA 0.073 45.244 45.100 0.118 0.000 0.784 15 G HN -0.047 8.311 8.290 0.112 0.000 0.535 16 c N -1.994 116.624 118.600 0.031 0.000 2.347 16 c HA 0.082 4.667 4.570 0.024 0.000 0.366 16 c C 0.143 174.234 174.090 0.003 0.000 1.241 16 c CA -0.775 55.563 56.329 0.016 0.000 2.360 16 c CB 1.827 44.340 42.510 0.005 0.000 2.290 16 c HN -0.347 7.838 8.230 0.030 0.064 0.587 17 K N 0.524 120.925 120.400 0.002 0.000 2.056 17 K HA -0.056 4.261 4.320 -0.004 0.000 0.205 17 K C 0.344 176.938 176.600 -0.009 0.000 1.035 17 K CA 0.999 57.284 56.287 -0.003 0.000 0.955 17 K CB 0.237 32.737 32.500 0.001 0.000 0.769 17 K HN 0.121 8.375 8.250 0.006 0.000 0.447 18 V N -0.115 119.795 119.914 -0.007 0.000 2.459 18 V HA 0.099 4.209 4.120 -0.016 0.000 0.295 18 V C -0.713 175.375 176.094 -0.011 0.000 1.029 18 V CA -0.632 61.662 62.300 -0.010 0.000 0.874 18 V CB 0.846 32.665 31.823 -0.007 0.000 0.985 18 V HN -0.556 7.633 8.190 -0.002 0.000 0.438 19 G N 6.986 115.774 108.800 -0.019 0.000 2.894 19 G HA2 -0.099 3.849 3.960 -0.021 0.000 0.263 19 G HA3 -0.099 3.857 3.960 -0.008 0.000 0.263 19 G C -1.618 173.265 174.900 -0.030 0.000 1.013 19 G CA -0.095 44.994 45.100 -0.019 0.000 1.226 19 G HN 0.158 8.433 8.290 -0.025 0.000 0.563 24 c N 2.028 120.436 118.600 -0.319 0.000 2.533 24 c HA -0.058 4.502 4.570 -0.015 0.000 0.272 24 c C 1.339 175.372 174.090 -0.095 0.000 1.371 24 c CA 0.502 56.735 56.329 -0.159 0.000 1.758 24 c CB -0.455 41.889 42.510 -0.277 0.000 1.972 24 c HN 0.016 7.895 8.230 -0.586 0.000 0.522 25 D N -2.462 117.873 120.400 -0.108 0.000 2.240 25 D HA -0.065 4.547 4.640 -0.048 0.000 0.206 25 D C 0.679 176.962 176.300 -0.029 0.000 0.963 25 D CA 0.712 54.676 54.000 -0.060 0.000 0.863 25 D CB 0.464 41.224 40.800 -0.066 0.000 0.973 25 D HN 0.043 8.316 8.370 -0.163 0.000 0.501 29 G N 0.362 109.168 108.800 0.012 0.000 2.374 29 G HA2 0.576 4.540 3.960 0.007 0.000 0.298 29 G HA3 0.576 4.540 3.960 0.006 0.000 0.298 29 G C -0.627 174.276 174.900 0.005 0.000 2.674 29 G CA 0.001 45.105 45.100 0.007 0.000 0.775 29 G HN 0.868 9.164 8.290 0.010 0.000 0.437 30 G N 0.000 108.803 108.800 0.004 0.000 5.446 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 30 G CA 0.000 45.102 45.100 0.003 0.000 0.502 30 G HN 0.000 8.293 8.290 0.005 0.000 0.925