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 2vhm_1_5 DATA FIRST_RESID 146 DATA SEQUENCE ASPLKQQRIR QKVEKL 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 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A C 0.000 177.584 177.584 -0.000 0.000 1.274 146 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 146 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 147 S N 3.005 118.705 115.700 -0.000 0.000 2.404 147 S HA 0.595 5.065 4.470 -0.000 0.000 0.309 147 S C -1.605 172.995 174.600 -0.000 0.000 1.076 147 S CA -1.257 56.943 58.200 -0.000 0.000 1.095 147 S CB 0.894 64.094 63.200 -0.000 0.000 0.972 147 S HN 0.356 8.666 8.310 -0.000 0.000 0.484 148 P HA -0.209 4.211 4.420 -0.000 0.000 0.222 148 P C 0.872 178.172 177.300 -0.000 0.000 1.153 148 P CA 0.881 63.981 63.100 -0.000 0.000 0.817 148 P CB 0.033 31.733 31.700 -0.000 0.000 0.741 149 L N -1.486 119.737 121.223 -0.000 0.000 2.388 149 L HA 0.114 4.454 4.340 -0.000 0.000 0.209 149 L C 1.722 178.592 176.870 -0.000 0.000 1.061 149 L CA 1.593 56.433 54.840 -0.000 0.000 0.834 149 L CB -0.811 41.248 42.059 -0.000 0.000 1.029 149 L HN -0.111 8.119 8.230 -0.000 0.000 0.473 150 K N -0.725 119.675 120.400 -0.000 0.000 2.504 150 K HA -0.073 4.247 4.320 -0.000 0.000 0.195 150 K C 1.701 178.301 176.600 -0.000 0.000 1.036 150 K CA 0.476 56.763 56.287 -0.000 0.000 0.984 150 K CB 0.370 32.870 32.500 -0.000 0.000 0.788 150 K HN 0.457 8.707 8.250 -0.000 0.000 0.488 151 Q N 0.147 119.947 119.800 -0.000 0.000 2.200 151 Q HA -0.041 4.299 4.340 -0.000 0.000 0.197 151 Q C 1.843 177.843 176.000 -0.000 0.000 0.953 151 Q CA 0.643 56.446 55.803 -0.000 0.000 0.851 151 Q CB 0.234 28.972 28.738 -0.000 0.000 0.938 151 Q HN 0.339 8.609 8.270 -0.000 0.000 0.488 152 Q N 0.716 120.516 119.800 -0.000 0.000 2.197 152 Q HA -0.205 4.135 4.340 -0.000 0.000 0.207 152 Q C 1.985 177.985 176.000 -0.000 0.000 0.984 152 Q CA 1.315 57.118 55.803 -0.000 0.000 0.869 152 Q CB -0.200 28.538 28.738 -0.000 0.000 0.906 152 Q HN 0.206 8.476 8.270 -0.000 0.000 0.426 153 R N 1.194 121.694 120.500 -0.000 0.000 2.149 153 R HA -0.164 4.176 4.340 -0.000 0.000 0.177 153 R C 2.133 178.433 176.300 -0.000 0.000 0.933 153 R CA 1.232 57.332 56.100 -0.000 0.000 1.168 153 R CB -0.803 29.497 30.300 -0.000 0.000 0.669 153 R HN 0.256 8.526 8.270 -0.000 0.000 0.554 154 I N 0.769 121.339 120.570 -0.000 0.000 3.314 154 I HA -0.536 3.634 4.170 -0.000 0.000 0.192 154 I C 2.653 178.770 176.117 -0.000 0.000 0.802 154 I CA 2.720 64.019 61.300 -0.000 0.000 1.099 154 I CB -0.436 37.564 38.000 -0.000 0.000 0.859 154 I HN 0.613 8.823 8.210 -0.000 0.000 0.328 155 R N -0.326 120.174 120.500 -0.000 0.000 2.185 155 R HA -0.293 4.047 4.340 -0.000 0.000 0.247 155 R C 2.147 178.447 176.300 -0.000 0.000 1.159 155 R CA 2.350 58.450 56.100 -0.000 0.000 0.988 155 R CB -0.151 30.149 30.300 -0.000 0.000 0.871 155 R HN 0.674 8.944 8.270 -0.000 0.000 0.458 156 Q N -0.197 119.603 119.800 -0.000 0.000 2.462 156 Q HA 0.033 4.373 4.340 -0.000 0.000 0.224 156 Q C 1.190 177.190 176.000 -0.000 0.000 0.911 156 Q CA 0.958 56.761 55.803 -0.000 0.000 0.925 156 Q CB 0.304 29.042 28.738 -0.000 0.000 1.063 156 Q HN -0.079 8.191 8.270 -0.000 0.000 0.572 157 K N -0.472 119.928 120.400 -0.000 0.000 2.520 157 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 157 K C 0.838 177.438 176.600 -0.000 0.000 1.043 157 K CA 0.933 57.220 56.287 -0.000 0.000 0.944 157 K CB 0.026 32.526 32.500 -0.000 0.000 0.770 157 K HN 0.195 8.445 8.250 -0.000 0.000 0.480 158 V N -1.284 118.630 119.914 -0.000 0.000 3.426 158 V HA 0.079 4.199 4.120 -0.000 0.000 0.279 158 V C 0.733 176.827 176.094 -0.000 0.000 1.544 158 V CA -0.221 62.079 62.300 -0.000 0.000 1.017 158 V CB 0.382 32.205 31.823 -0.000 0.000 0.821 158 V HN 0.149 8.339 8.190 -0.000 0.000 0.432 159 E N 0.796 120.996 120.200 -0.000 0.000 2.405 159 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 159 E C 1.512 178.113 176.600 -0.000 0.000 1.149 159 E CA 0.306 56.706 56.400 -0.000 0.000 0.933 159 E CB 0.245 29.945 29.700 -0.000 0.000 1.028 159 E HN 0.528 8.888 8.360 -0.000 0.000 0.487 160 K N -0.104 120.296 120.400 -0.000 0.000 2.363 160 K HA 0.125 4.445 4.320 -0.000 0.000 0.215 160 K C 0.978 177.578 176.600 -0.000 0.000 1.179 160 K CA -0.287 56.000 56.287 -0.000 0.000 0.856 160 K CB 0.159 32.658 32.500 -0.000 0.000 1.371 160 K HN 0.071 8.321 8.250 -0.000 0.000 0.455 161 L N 0.000 121.223 121.223 -0.000 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 161 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 161 L HN 0.000 8.230 8.230 -0.000 0.000 0.502