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_I DATA FIRST_RESID 1 DATA SEQUENCE AcPPSHVLDM RSGTcLA 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 c N 0.300 118.899 118.600 -0.002 0.000 2.971 2 c HA 0.844 5.414 4.570 0.000 0.000 0.310 2 c C -2.184 171.887 174.090 -0.032 0.000 1.285 2 c CA -0.767 55.553 56.329 -0.014 0.000 1.593 2 c CB 1.199 43.730 42.510 0.036 0.000 2.076 2 c HN 0.856 nan 8.230 nan 0.000 0.472 3 P HA 0.193 nan 4.420 nan 0.000 0.270 3 P C -2.499 174.817 177.300 0.027 0.000 1.227 3 P CA -0.454 62.581 63.100 -0.108 0.000 0.788 3 P CB -0.300 31.204 31.700 -0.326 0.000 0.926 4 P HA -0.053 nan 4.420 nan 0.000 0.269 4 P C -0.148 177.284 177.300 0.219 0.000 1.215 4 P CA 0.325 63.485 63.100 0.100 0.000 0.780 4 P CB 0.264 32.000 31.700 0.059 0.000 0.898 5 S N -0.821 114.960 115.700 0.136 0.000 3.561 5 S HA -0.187 4.283 4.470 0.000 0.000 0.318 5 S C -0.217 174.353 174.600 -0.051 0.000 1.181 5 S CA 1.043 59.278 58.200 0.058 0.000 0.916 5 S CB -2.172 61.047 63.200 0.032 0.000 0.966 5 S HN 0.721 nan 8.310 nan 0.000 0.550 6 H N -1.156 117.914 119.070 -0.000 0.000 2.856 6 H HA 0.572 5.128 4.556 -0.000 0.000 0.355 6 H C -0.189 175.139 175.328 -0.000 0.000 1.079 6 H CA -0.256 55.792 56.048 -0.000 0.000 1.240 6 H CB 1.365 31.127 29.762 -0.000 0.000 1.701 6 H HN 0.206 nan 8.280 nan 0.000 0.527 7 V N 0.962 120.925 119.914 0.082 0.000 2.732 7 V HA 0.511 4.631 4.120 0.000 0.000 0.310 7 V C -0.145 175.983 176.094 0.056 0.000 1.053 7 V CA -1.167 61.165 62.300 0.054 0.000 0.957 7 V CB 1.795 33.631 31.823 0.021 0.000 1.018 7 V HN 0.572 nan 8.190 nan 0.000 0.452 8 L N 2.604 123.851 121.223 0.041 0.000 2.319 8 L HA 0.544 4.884 4.340 0.000 0.000 0.280 8 L C -0.233 176.651 176.870 0.023 0.000 1.099 8 L CA 0.541 55.400 54.840 0.032 0.000 0.828 8 L CB 0.681 42.754 42.059 0.023 0.000 1.150 8 L HN 0.951 nan 8.230 nan 0.000 0.442 9 D N 4.407 124.820 120.400 0.022 0.000 2.412 9 D HA 0.171 4.811 4.640 0.000 0.000 0.224 9 D C 1.017 177.324 176.300 0.012 0.000 1.093 9 D CA -0.346 53.663 54.000 0.015 0.000 0.850 9 D CB 0.916 41.725 40.800 0.015 0.000 1.046 9 D HN 0.518 nan 8.370 nan 0.000 0.507 10 M N 2.919 122.525 119.600 0.009 0.000 2.149 10 M HA -0.115 4.365 4.480 0.000 0.000 0.261 10 M C 1.916 178.220 176.300 0.006 0.000 1.064 10 M CA 1.350 56.654 55.300 0.007 0.000 1.102 10 M CB -0.487 32.116 32.600 0.006 0.000 1.369 10 M HN 0.538 nan 8.290 nan 0.000 0.408 11 R N -0.200 120.304 120.500 0.006 0.000 2.075 11 R HA -0.124 4.216 4.340 0.000 0.000 0.232 11 R C 2.262 178.566 176.300 0.006 0.000 1.126 11 R CA 2.061 58.164 56.100 0.005 0.000 0.963 11 R CB -0.027 30.276 30.300 0.004 0.000 0.858 11 R HN 0.479 nan 8.270 nan 0.000 0.435 12 S N -1.592 114.112 115.700 0.007 0.000 2.458 12 S HA 0.103 4.573 4.470 0.000 0.000 0.223 12 S C 1.300 175.905 174.600 0.008 0.000 1.019 12 S CA 0.567 58.771 58.200 0.008 0.000 0.937 12 S CB 0.505 63.711 63.200 0.010 0.000 0.788 12 S HN 0.562 nan 8.310 nan 0.000 0.511 13 G N 0.826 109.632 108.800 0.009 0.000 2.160 13 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 13 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 13 G C 0.039 174.946 174.900 0.011 0.000 1.022 13 G CA 0.299 45.404 45.100 0.009 0.000 0.741 13 G HN 0.782 nan 8.290 nan 0.000 0.508 14 T N -0.769 113.794 114.554 0.016 0.000 2.916 14 T HA 0.565 4.915 4.350 0.000 0.000 0.292 14 T C 0.357 175.078 174.700 0.035 0.000 1.055 14 T CA -0.292 61.821 62.100 0.022 0.000 1.009 14 T CB 2.013 70.895 68.868 0.024 0.000 1.118 14 T HN 0.461 nan 8.240 nan 0.000 0.497 15 c N 3.050 121.679 118.600 0.048 0.000 2.527 15 c HA 0.714 5.284 4.570 0.000 0.000 0.396 15 c C -0.037 174.136 174.090 0.138 0.000 1.289 15 c CA -0.824 55.561 56.329 0.094 0.000 2.047 15 c CB -1.506 41.058 42.510 0.090 0.000 2.568 15 c HN 0.744 nan 8.230 nan 0.000 0.573 16 L N 1.353 122.654 121.223 0.129 0.000 2.371 16 L HA 0.908 5.249 4.340 0.000 0.000 0.262 16 L C 0.430 177.264 176.870 -0.060 0.000 1.006 16 L CA -0.786 54.099 54.840 0.075 0.000 0.818 16 L CB -0.221 41.854 42.059 0.026 0.000 1.354 16 L HN 0.830 nan 8.230 nan 0.000 0.415 17 A N 0.000 122.727 122.820 -0.155 0.000 0.000 17 A HA 0.000 4.320 4.320 0.000 0.000 0.000 17 A CA 0.000 51.831 52.037 -0.344 0.000 0.000 17 A CB 0.000 18.904 19.000 -0.159 0.000 0.000 17 A HN 0.000 nan 8.150 nan 0.000 0.000