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 3gp2_1_B DATA FIRST_RESID 1 DATA SEQUENCE SFNARRKLKG AILTTMLATA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.658 174.600 0.097 0.000 1.055 1 S CA 0.000 58.245 58.200 0.076 0.000 1.107 1 S CB 0.000 63.239 63.200 0.066 0.000 0.593 2 F N 4.172 124.122 119.950 -0.000 0.000 2.537 2 F HA 0.043 4.570 4.527 -0.000 0.000 0.402 2 F C 0.478 176.278 175.800 -0.000 0.000 1.005 2 F CA 0.752 58.752 58.000 -0.000 0.000 1.203 2 F CB 0.356 39.356 39.000 -0.000 0.000 0.955 2 F HN 0.537 nan 8.300 nan 0.000 0.547 3 N N 5.513 123.827 118.700 -0.642 0.000 2.558 3 N HA 0.340 5.080 4.740 0.001 0.000 0.242 3 N C 0.425 175.429 175.510 -0.843 0.000 0.979 3 N CA 0.324 53.062 53.050 -0.520 0.000 0.931 3 N CB 1.442 39.769 38.487 -0.268 0.000 1.122 3 N HN 0.781 nan 8.380 nan 0.000 0.508 4 A N 4.149 126.552 122.820 -0.695 0.000 1.972 4 A HA -0.128 4.192 4.320 0.001 0.000 0.219 4 A C 2.141 179.588 177.584 -0.227 0.000 1.169 4 A CA 1.041 52.815 52.037 -0.438 0.000 0.635 4 A CB -0.215 18.792 19.000 0.012 0.000 0.810 4 A HN 0.744 nan 8.150 nan 0.000 0.446 5 R N -0.625 119.768 120.500 -0.180 0.000 2.073 5 R HA -0.067 4.273 4.340 0.001 0.000 0.229 5 R C 2.446 178.680 176.300 -0.110 0.000 1.120 5 R CA 1.336 57.374 56.100 -0.102 0.000 0.967 5 R CB -0.276 29.978 30.300 -0.076 0.000 0.862 5 R HN 0.526 nan 8.270 nan 0.000 0.436 6 R N 0.531 120.938 120.500 -0.155 0.000 2.075 6 R HA -0.165 4.176 4.340 0.001 0.000 0.232 6 R C 2.064 178.294 176.300 -0.116 0.000 1.126 6 R CA 1.782 57.807 56.100 -0.126 0.000 0.963 6 R CB -0.050 30.168 30.300 -0.138 0.000 0.858 6 R HN -0.030 nan 8.270 nan 0.000 0.435 7 K N 0.535 120.826 120.400 -0.181 0.000 2.026 7 K HA -0.148 4.173 4.320 0.001 0.000 0.208 7 K C 1.944 178.532 176.600 -0.019 0.000 1.048 7 K CA 1.234 57.467 56.287 -0.091 0.000 0.929 7 K CB -0.442 32.010 32.500 -0.079 0.000 0.713 7 K HN 0.143 nan 8.250 nan 0.000 0.439 8 L N 1.150 122.359 121.223 -0.022 0.000 2.056 8 L HA -0.090 4.251 4.340 0.001 0.000 0.207 8 L C 1.724 178.590 176.870 -0.006 0.000 1.078 8 L CA 1.812 56.655 54.840 0.004 0.000 0.749 8 L CB -0.400 41.664 42.059 0.008 0.000 0.901 8 L HN 0.104 nan 8.230 nan 0.000 0.433 9 K N -0.630 119.757 120.400 -0.022 0.000 2.026 9 K HA -0.114 4.206 4.320 0.001 0.000 0.208 9 K C 2.002 178.594 176.600 -0.013 0.000 1.048 9 K CA 1.275 57.551 56.287 -0.018 0.000 0.929 9 K CB -0.745 31.739 32.500 -0.026 0.000 0.713 9 K HN 0.555 nan 8.250 nan 0.000 0.439 10 G N 1.176 109.966 108.800 -0.017 0.000 2.440 10 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 10 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 10 G C 1.619 176.520 174.900 0.001 0.000 1.154 10 G CA 1.088 46.182 45.100 -0.009 0.000 0.767 10 G HN 0.375 nan 8.290 nan 0.000 0.552 11 A N 0.548 123.373 122.820 0.007 0.000 1.930 11 A HA 0.106 4.426 4.320 0.001 0.000 0.217 11 A C 2.405 179.994 177.584 0.009 0.000 1.175 11 A CA 1.191 53.236 52.037 0.013 0.000 0.627 11 A CB -0.299 18.715 19.000 0.023 0.000 0.815 11 A HN 0.385 nan 8.150 nan 0.000 0.443 12 I N -0.396 120.178 120.570 0.006 0.000 2.202 12 I HA -0.251 3.920 4.170 0.001 0.000 0.242 12 I C 2.347 178.466 176.117 0.002 0.000 1.091 12 I CA 1.093 62.395 61.300 0.004 0.000 1.368 12 I CB -0.344 37.657 38.000 0.002 0.000 1.058 12 I HN 0.280 nan 8.210 nan 0.000 0.410 13 L N -0.040 121.183 121.223 -0.000 0.000 2.046 13 L HA -0.209 4.132 4.340 0.001 0.000 0.208 13 L C 2.635 179.505 176.870 0.001 0.000 1.077 13 L CA 1.536 56.375 54.840 -0.001 0.000 0.747 13 L CB -0.986 41.071 42.059 -0.003 0.000 0.896 13 L HN 0.246 nan 8.230 nan 0.000 0.432 14 T N -1.198 113.358 114.554 0.002 0.000 2.684 14 T HA -0.190 4.160 4.350 0.001 0.000 0.267 14 T C 1.882 176.585 174.700 0.004 0.000 1.036 14 T CA 1.999 64.101 62.100 0.004 0.000 1.148 14 T CB -0.318 68.553 68.868 0.006 0.000 0.863 14 T HN 0.360 nan 8.240 nan 0.000 0.436 15 T N 2.001 116.558 114.554 0.005 0.000 2.833 15 T HA 0.027 4.378 4.350 0.001 0.000 0.269 15 T C 2.019 176.721 174.700 0.003 0.000 1.054 15 T CA 1.005 63.108 62.100 0.005 0.000 1.135 15 T CB -0.319 68.553 68.868 0.006 0.000 0.869 15 T HN 0.323 nan 8.240 nan 0.000 0.466 16 M N 0.306 119.907 119.600 0.003 0.000 2.132 16 M HA 0.077 4.557 4.480 0.001 0.000 0.263 16 M C 2.233 178.534 176.300 0.002 0.000 1.065 16 M CA 1.304 56.605 55.300 0.002 0.000 1.122 16 M CB -0.358 32.242 32.600 0.001 0.000 1.365 16 M HN 0.155 nan 8.290 nan 0.000 0.411 17 L N -0.228 120.996 121.223 0.002 0.000 2.156 17 L HA -0.088 4.253 4.340 0.001 0.000 0.208 17 L C 2.416 179.287 176.870 0.002 0.000 1.095 17 L CA 0.901 55.742 54.840 0.001 0.000 0.770 17 L CB -0.271 41.789 42.059 0.001 0.000 0.914 17 L HN 0.269 nan 8.230 nan 0.000 0.439 18 A N -0.790 122.031 122.820 0.003 0.000 2.167 18 A HA -0.036 4.284 4.320 0.001 0.000 0.214 18 A C 1.244 178.829 177.584 0.002 0.000 1.151 18 A CA 0.820 52.858 52.037 0.003 0.000 0.735 18 A CB -0.815 18.187 19.000 0.004 0.000 0.802 18 A HN 0.518 nan 8.150 nan 0.000 0.467 19 T N -1.828 112.727 114.554 0.002 0.000 2.913 19 T HA 0.574 4.925 4.350 0.001 0.000 0.297 19 T C 0.595 175.296 174.700 0.002 0.000 1.029 19 T CA -0.303 61.798 62.100 0.002 0.000 1.104 19 T CB 0.952 69.821 68.868 0.002 0.000 0.964 19 T HN 0.781 nan 8.240 nan 0.000 0.532 20 A N 0.000 122.821 122.820 0.001 0.000 0.000 20 A HA 0.000 4.321 4.320 0.001 0.000 0.000 20 A CA 0.000 52.038 52.037 0.001 0.000 0.000 20 A CB 0.000 19.001 19.000 0.001 0.000 0.000 20 A HN 0.000 nan 8.150 nan 0.000 0.000