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 2zkr_1_7 DATA FIRST_RESID 192 DATA SEQUENCE RMRILRRLLR RYR 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 192 R HA 0.000 nan 4.340 nan 0.000 0.208 192 R C 0.000 176.300 176.300 -0.000 0.000 0.893 192 R CA 0.000 56.100 56.100 0.000 0.000 0.921 192 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 193 M N 1.719 121.319 119.600 -0.000 0.000 2.159 193 M HA 0.031 4.511 4.480 -0.000 0.000 0.263 193 M C 2.397 178.698 176.300 0.002 0.000 1.063 193 M CA 1.874 57.173 55.300 -0.000 0.000 1.110 193 M CB -0.069 32.530 32.600 -0.000 0.000 1.374 193 M HN 0.316 nan 8.290 nan 0.000 0.411 194 R N 0.553 121.055 120.500 0.004 0.000 2.081 194 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 194 R C 1.916 178.222 176.300 0.009 0.000 1.131 194 R CA 1.821 57.925 56.100 0.006 0.000 0.960 194 R CB -0.460 29.843 30.300 0.006 0.000 0.856 194 R HN 0.487 nan 8.270 nan 0.000 0.436 195 I N 0.915 121.490 120.570 0.008 0.000 2.226 195 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 195 I C 1.924 178.048 176.117 0.011 0.000 1.100 195 I CA 0.950 62.257 61.300 0.011 0.000 1.374 195 I CB -0.214 37.791 38.000 0.008 0.000 1.057 195 I HN 0.154 nan 8.210 nan 0.000 0.413 196 L N 0.357 121.582 121.223 0.003 0.000 2.083 196 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 196 L C 2.567 179.439 176.870 0.003 0.000 1.083 196 L CA 1.680 56.518 54.840 -0.004 0.000 0.752 196 L CB -0.772 41.279 42.059 -0.012 0.000 0.899 196 L HN 0.107 nan 8.230 nan 0.000 0.433 197 R N -0.847 119.658 120.500 0.008 0.000 2.075 197 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 197 R C 2.377 178.693 176.300 0.026 0.000 1.126 197 R CA 1.244 57.352 56.100 0.014 0.000 0.963 197 R CB -0.408 29.899 30.300 0.012 0.000 0.858 197 R HN 0.272 nan 8.270 nan 0.000 0.435 198 R N 0.848 121.365 120.500 0.029 0.000 2.081 198 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 198 R C 1.954 178.295 176.300 0.067 0.000 1.131 198 R CA 1.241 57.365 56.100 0.039 0.000 0.960 198 R CB -0.150 30.170 30.300 0.033 0.000 0.856 198 R HN 0.047 nan 8.270 nan 0.000 0.436 199 L N 0.849 122.115 121.223 0.071 0.000 2.017 199 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 199 L C 2.279 179.249 176.870 0.167 0.000 1.073 199 L CA 1.560 56.475 54.840 0.125 0.000 0.745 199 L CB -0.622 41.469 42.059 0.054 0.000 0.894 199 L HN 0.233 nan 8.230 nan 0.000 0.432 200 L N -1.267 119.998 121.223 0.070 0.000 2.083 200 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 200 L C 2.734 179.671 176.870 0.111 0.000 1.083 200 L CA 1.131 56.008 54.840 0.061 0.000 0.752 200 L CB -0.497 41.573 42.059 0.018 0.000 0.899 200 L HN 0.233 nan 8.230 nan 0.000 0.433 201 R N -0.551 120.002 120.500 0.088 0.000 2.092 201 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 201 R C 2.498 178.848 176.300 0.082 0.000 1.119 201 R CA 0.854 56.995 56.100 0.070 0.000 0.970 201 R CB -0.184 30.143 30.300 0.045 0.000 0.864 201 R HN 0.266 nan 8.270 nan 0.000 0.440 202 R N -0.128 120.440 120.500 0.113 0.000 2.075 202 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 202 R C 2.085 178.383 176.300 -0.004 0.000 1.126 202 R CA 1.481 57.610 56.100 0.048 0.000 0.963 202 R CB -0.652 29.671 30.300 0.038 0.000 0.858 202 R HN 0.318 nan 8.270 nan 0.000 0.435 203 Y N 0.799 121.099 120.300 -0.000 0.000 2.224 203 Y HA -0.082 4.468 4.550 -0.000 0.000 0.289 203 Y C 1.845 177.745 175.900 -0.000 0.000 1.146 203 Y CA 0.867 58.967 58.100 -0.000 0.000 1.182 203 Y CB -0.345 38.115 38.460 -0.000 0.000 0.983 203 Y HN 0.026 nan 8.280 nan 0.000 0.524 204 R N 0.000 120.585 120.500 0.142 0.000 0.000 204 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 204 R CA 0.000 56.146 56.100 0.077 0.000 0.000 204 R CB 0.000 30.336 30.300 0.060 0.000 0.000 204 R HN 0.000 nan 8.270 nan 0.000 0.000