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 1g7p_1_P DATA FIRST_RESID 1 DATA SEQUENCE SRDHSRTPM 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 0.000 174.615 174.600 0.024 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 R N 2.093 122.608 120.500 0.025 0.000 2.582 2 R HA 0.299 4.639 4.340 0.000 0.000 0.271 2 R C -0.040 176.315 176.300 0.091 0.000 1.078 2 R CA -0.391 55.735 56.100 0.043 0.000 1.127 2 R CB 0.377 30.696 30.300 0.032 0.000 1.038 2 R HN 0.775 nan 8.270 nan 0.000 0.500 3 D N 0.689 121.145 120.400 0.093 0.000 2.383 3 D HA 0.145 4.785 4.640 0.000 0.000 0.248 3 D C -0.269 176.149 176.300 0.196 0.000 1.170 3 D CA 0.332 54.406 54.000 0.123 0.000 0.977 3 D CB 0.662 41.487 40.800 0.043 0.000 1.120 3 D HN 0.575 nan 8.370 nan 0.000 0.481 4 H N -2.210 116.860 119.070 -0.000 0.000 2.967 4 H HA 0.294 4.850 4.556 -0.000 0.000 0.318 4 H C -0.730 174.598 175.328 -0.000 0.000 1.375 4 H CA -0.600 55.448 56.048 -0.000 0.000 1.132 4 H CB 0.313 30.075 29.762 -0.000 0.000 1.848 4 H HN 0.321 nan 8.280 nan 0.000 0.524 5 S N -0.144 115.541 115.700 -0.024 0.000 3.749 5 S HA -0.188 4.282 4.470 0.000 0.000 0.348 5 S C 0.594 175.142 174.600 -0.086 0.000 1.045 5 S CA 0.894 59.048 58.200 -0.075 0.000 1.051 5 S CB -1.143 61.960 63.200 -0.162 0.000 0.898 5 S HN 0.761 nan 8.310 nan 0.000 0.472 6 R N 1.162 121.634 120.500 -0.045 0.000 2.615 6 R HA 0.284 4.624 4.340 0.000 0.000 0.270 6 R C -0.040 176.245 176.300 -0.024 0.000 1.081 6 R CA 0.094 56.172 56.100 -0.037 0.000 1.154 6 R CB 0.364 30.653 30.300 -0.018 0.000 1.063 6 R HN 0.289 nan 8.270 nan 0.000 0.519 7 T N 5.602 120.143 114.554 -0.022 0.000 2.851 7 T HA 0.220 4.570 4.350 0.000 0.000 0.298 7 T C -1.944 172.750 174.700 -0.009 0.000 0.977 7 T CA -0.882 61.208 62.100 -0.015 0.000 1.126 7 T CB 0.980 69.839 68.868 -0.015 0.000 0.916 7 T HN 0.504 nan 8.240 nan 0.000 0.529 8 P HA 0.145 nan 4.420 nan 0.000 0.270 8 P C -0.012 177.286 177.300 -0.003 0.000 1.223 8 P CA -0.380 62.719 63.100 -0.003 0.000 0.785 8 P CB 0.680 32.380 31.700 -0.001 0.000 0.923 9 M N 0.000 119.599 119.600 -0.002 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 9 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411