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 1gag_1_B DATA FIRST_RESID 102 DATA SEQUENCE PATGDFMNMS PVG 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 102 P HA 0.000 nan 4.420 nan 0.000 0.216 102 P C 0.000 177.334 177.300 0.057 0.000 1.155 102 P CA 0.000 63.119 63.100 0.031 0.000 0.800 102 P CB 0.000 31.704 31.700 0.007 0.000 0.726 103 A N 1.138 124.015 122.820 0.094 0.000 3.179 103 A HA 0.166 4.486 4.320 0.000 0.000 0.268 103 A C 1.545 179.260 177.584 0.220 0.000 2.022 103 A CA 1.174 53.290 52.037 0.132 0.000 1.504 103 A CB -0.635 18.444 19.000 0.130 0.000 0.897 103 A HN 0.533 nan 8.150 nan 0.000 0.600 104 T N 0.853 115.492 114.554 0.140 0.000 2.720 104 T HA -0.132 4.218 4.350 0.000 0.000 0.268 104 T C 2.098 176.931 174.700 0.221 0.000 1.037 104 T CA 1.873 64.059 62.100 0.143 0.000 1.144 104 T CB -0.192 68.707 68.868 0.051 0.000 0.864 104 T HN 0.738 nan 8.240 nan 0.000 0.444 105 G N 1.240 110.124 108.800 0.140 0.000 2.501 105 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 105 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 105 G C 1.018 175.975 174.900 0.094 0.000 1.114 105 G CA 0.705 45.866 45.100 0.102 0.000 0.757 105 G HN 0.410 nan 8.290 nan 0.000 0.559 106 D N -0.403 120.070 120.400 0.121 0.000 2.371 106 D HA 0.088 4.728 4.640 0.000 0.000 0.221 106 D C -0.008 176.097 176.300 -0.325 0.000 0.986 106 D CA 0.391 54.322 54.000 -0.115 0.000 0.899 106 D CB 0.035 40.705 40.800 -0.218 0.000 0.902 106 D HN 0.294 nan 8.370 nan 0.000 0.530 107 F N -0.042 119.908 119.950 -0.000 0.000 2.546 107 F HA 0.489 5.016 4.527 -0.000 0.000 0.320 107 F C 0.089 175.889 175.800 -0.000 0.000 1.076 107 F CA -1.120 56.880 58.000 -0.000 0.000 0.928 107 F CB 1.634 40.634 39.000 -0.000 0.000 1.189 107 F HN -0.348 nan 8.300 nan 0.000 0.465 108 M N 2.562 122.263 119.600 0.168 0.000 2.395 108 M HA 0.367 4.848 4.480 0.000 0.000 0.307 108 M C -1.167 175.188 176.300 0.092 0.000 1.091 108 M CA -0.448 54.910 55.300 0.097 0.000 0.919 108 M CB 1.843 34.471 32.600 0.048 0.000 1.662 108 M HN 0.748 nan 8.290 nan 0.000 0.440 109 N N 5.591 124.330 118.700 0.066 0.000 2.497 109 N HA 0.526 5.266 4.740 0.000 0.000 0.268 109 N C -1.083 174.450 175.510 0.038 0.000 1.171 109 N CA 0.025 53.105 53.050 0.050 0.000 0.948 109 N CB 0.646 39.153 38.487 0.033 0.000 1.069 109 N HN 0.722 nan 8.380 nan 0.000 0.460 110 M N 0.106 119.727 119.600 0.036 0.000 2.895 110 M HA 0.379 4.859 4.480 0.000 0.000 0.271 110 M C -1.812 174.501 176.300 0.022 0.000 1.174 110 M CA -0.929 54.386 55.300 0.026 0.000 0.816 110 M CB 1.772 34.386 32.600 0.024 0.000 1.647 110 M HN 0.226 nan 8.290 nan 0.000 0.506 111 S N 1.023 116.732 115.700 0.016 0.000 2.548 111 S HA 0.784 5.254 4.470 0.000 0.000 0.286 111 S C -2.723 171.884 174.600 0.011 0.000 1.098 111 S CA -1.065 57.143 58.200 0.013 0.000 0.930 111 S CB 1.807 65.013 63.200 0.011 0.000 1.070 111 S HN 0.689 nan 8.310 nan 0.000 0.480 112 P HA 0.031 nan 4.420 nan 0.000 0.258 112 P C 0.946 178.250 177.300 0.005 0.000 1.172 112 P CA -0.027 63.078 63.100 0.007 0.000 0.762 112 P CB 0.323 32.027 31.700 0.006 0.000 0.764 113 V N 3.579 123.496 119.914 0.004 0.000 2.261 113 V HA -0.157 3.963 4.120 0.000 0.000 0.246 113 V C 1.779 177.875 176.094 0.003 0.000 1.047 113 V CA 1.877 64.179 62.300 0.003 0.000 1.015 113 V CB -1.797 30.028 31.823 0.002 0.000 0.642 113 V HN 1.050 nan 8.190 nan 0.000 0.446 114 G N 0.000 108.801 108.800 0.002 0.000 0.000 114 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 114 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 114 G CA 0.000 45.101 45.100 0.002 0.000 0.000 114 G HN 0.000 nan 8.290 nan 0.000 0.000