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 2oqj_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcPPSHVLDM RSGTcLAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 c N 1.516 120.119 118.600 0.004 0.000 2.719 2 c HA 0.899 5.469 4.570 -0.000 0.000 0.327 2 c C -1.842 172.243 174.090 -0.009 0.000 1.238 2 c CA -0.788 55.539 56.329 -0.004 0.000 1.727 2 c CB 1.203 43.739 42.510 0.044 0.000 2.256 2 c HN 0.863 nan 8.230 nan 0.000 0.489 3 P HA 0.213 nan 4.420 nan 0.000 0.271 3 P C -2.649 174.693 177.300 0.070 0.000 1.244 3 P CA -0.552 62.526 63.100 -0.037 0.000 0.793 3 P CB -0.646 30.957 31.700 -0.163 0.000 0.984 4 P HA -0.048 nan 4.420 nan 0.000 0.269 4 P C 0.273 177.671 177.300 0.163 0.000 1.209 4 P CA 0.385 63.540 63.100 0.092 0.000 0.776 4 P CB 0.282 32.017 31.700 0.057 0.000 0.876 5 S N 0.400 116.155 115.700 0.091 0.000 3.698 5 S HA -0.196 4.274 4.470 -0.000 0.000 0.338 5 S C -0.424 174.122 174.600 -0.090 0.000 1.089 5 S CA 0.990 59.199 58.200 0.014 0.000 0.991 5 S CB -2.210 60.986 63.200 -0.007 0.000 0.909 5 S HN 0.757 nan 8.310 nan 0.000 0.485 6 H N -1.456 117.614 119.070 -0.000 0.000 2.996 6 H HA 0.675 5.231 4.556 -0.000 0.000 0.368 6 H C -0.301 175.027 175.328 -0.000 0.000 1.185 6 H CA -0.057 55.991 56.048 -0.000 0.000 1.160 6 H CB 1.938 31.700 29.762 -0.000 0.000 1.820 6 H HN 0.379 nan 8.280 nan 0.000 0.547 7 V N 0.384 120.363 119.914 0.108 0.000 2.914 7 V HA 0.512 4.632 4.120 -0.000 0.000 0.314 7 V C -0.782 175.349 176.094 0.061 0.000 1.084 7 V CA -1.220 61.118 62.300 0.064 0.000 0.963 7 V CB 2.044 33.884 31.823 0.028 0.000 1.025 7 V HN 0.576 nan 8.190 nan 0.000 0.432 8 L N 2.345 123.593 121.223 0.041 0.000 2.315 8 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 8 L C -0.116 176.768 176.870 0.024 0.000 1.089 8 L CA 0.565 55.424 54.840 0.031 0.000 0.833 8 L CB 0.359 42.430 42.059 0.021 0.000 1.170 8 L HN 0.948 nan 8.230 nan 0.000 0.442 9 D N 4.715 125.129 120.400 0.024 0.000 2.479 9 D HA 0.119 4.759 4.640 -0.000 0.000 0.218 9 D C 1.242 177.550 176.300 0.013 0.000 1.131 9 D CA -0.277 53.733 54.000 0.017 0.000 0.916 9 D CB 0.669 41.479 40.800 0.018 0.000 1.022 9 D HN 0.537 nan 8.370 nan 0.000 0.515 10 M N 2.413 122.019 119.600 0.010 0.000 2.108 10 M HA -0.200 4.280 4.480 -0.000 0.000 0.257 10 M C 2.000 178.304 176.300 0.007 0.000 1.071 10 M CA 1.539 56.843 55.300 0.008 0.000 1.093 10 M CB -0.574 32.030 32.600 0.006 0.000 1.345 10 M HN 0.531 nan 8.290 nan 0.000 0.403 11 R N -0.139 120.365 120.500 0.006 0.000 2.105 11 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 11 R C 2.214 178.518 176.300 0.006 0.000 1.135 11 R CA 2.108 58.211 56.100 0.005 0.000 0.967 11 R CB 0.013 30.316 30.300 0.005 0.000 0.861 11 R HN 0.518 nan 8.270 nan 0.000 0.442 12 S N -2.293 113.411 115.700 0.008 0.000 2.497 12 S HA 0.171 4.641 4.470 -0.000 0.000 0.218 12 S C 1.354 175.959 174.600 0.008 0.000 1.023 12 S CA 0.422 58.627 58.200 0.008 0.000 0.913 12 S CB 0.871 64.076 63.200 0.010 0.000 0.800 12 S HN 0.536 nan 8.310 nan 0.000 0.505 13 G N 0.971 109.776 108.800 0.009 0.000 2.159 13 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 13 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 13 G C 0.147 175.052 174.900 0.009 0.000 0.977 13 G CA 0.475 45.579 45.100 0.007 0.000 0.652 13 G HN 0.748 nan 8.290 nan 0.000 0.531 14 T N -0.113 114.449 114.554 0.013 0.000 2.945 14 T HA 0.562 4.912 4.350 -0.000 0.000 0.286 14 T C 0.737 175.455 174.700 0.029 0.000 1.025 14 T CA -0.216 61.894 62.100 0.016 0.000 1.039 14 T CB 1.927 70.805 68.868 0.018 0.000 1.068 14 T HN 0.383 nan 8.240 nan 0.000 0.497 15 c N 1.866 120.486 118.600 0.034 0.000 2.657 15 c HA 0.614 5.184 4.570 -0.000 0.000 0.404 15 c C 0.116 174.287 174.090 0.135 0.000 1.291 15 c CA -0.410 55.965 56.329 0.076 0.000 2.218 15 c CB -0.680 41.852 42.510 0.036 0.000 2.687 15 c HN 0.682 nan 8.230 nan 0.000 0.634 16 L N 2.197 123.521 121.223 0.169 0.000 2.464 16 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 16 L C -0.021 176.854 176.870 0.009 0.000 0.965 16 L CA -0.098 54.803 54.840 0.101 0.000 0.833 16 L CB 1.403 43.487 42.059 0.041 0.000 1.296 16 L HN 0.781 nan 8.230 nan 0.000 0.405 17 A N 3.774 126.523 122.820 -0.119 0.000 2.475 17 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 17 A C 0.128 177.593 177.584 -0.199 0.000 1.252 17 A CA 0.540 52.349 52.037 -0.379 0.000 0.920 17 A CB -0.558 18.245 19.000 -0.328 0.000 1.125 17 A HN 0.886 nan 8.150 nan 0.000 0.528 18 A N 0.000 122.714 122.820 -0.177 0.000 0.000 18 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 18 A CA 0.000 51.980 52.037 -0.094 0.000 0.000 18 A CB 0.000 18.969 19.000 -0.051 0.000 0.000 18 A HN 0.000 nan 8.150 nan 0.000 0.000