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 1kpr_1_P DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTVLL 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 M N 2.058 121.658 119.600 -0.000 0.000 2.202 2 M HA 0.878 5.358 4.480 -0.000 0.000 0.316 2 M C 0.530 176.830 176.300 -0.000 0.000 1.138 2 M CA 0.436 55.736 55.300 -0.000 0.000 1.151 2 M CB 0.917 33.517 32.600 -0.000 0.000 1.422 2 M HN 1.595 9.885 8.290 -0.000 0.000 0.471 3 A N 2.148 124.968 122.820 -0.000 0.000 2.531 3 A HA 0.286 4.606 4.320 -0.000 0.000 0.236 3 A C -1.203 176.381 177.584 -0.000 0.000 1.062 3 A CA -1.109 50.928 52.037 -0.000 0.000 0.760 3 A CB -0.825 18.175 19.000 -0.000 0.000 0.995 3 A HN 0.860 9.010 8.150 -0.000 0.000 0.501 4 P HA -0.058 4.362 4.420 -0.000 0.000 0.223 4 P C 0.375 177.675 177.300 -0.000 0.000 1.151 4 P CA 1.060 64.160 63.100 -0.000 0.000 0.787 4 P CB 0.243 31.943 31.700 -0.000 0.000 0.788 5 R N -1.342 119.158 120.500 -0.000 0.000 2.680 5 R HA 0.449 4.789 4.340 -0.000 0.000 0.269 5 R C -1.463 174.837 176.300 -0.000 0.000 1.026 5 R CA -0.345 55.755 56.100 -0.000 0.000 0.889 5 R CB 1.795 32.095 30.300 -0.000 0.000 1.241 5 R HN -0.197 8.073 8.270 -0.000 0.000 0.463 6 T N 0.739 115.293 114.554 -0.000 0.000 2.940 6 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 6 T C -0.643 174.057 174.700 -0.000 0.000 1.045 6 T CA -0.457 61.643 62.100 -0.000 0.000 1.018 6 T CB 1.360 70.228 68.868 -0.000 0.000 1.151 6 T HN 0.259 8.499 8.240 -0.000 0.000 0.529 7 V N 3.164 123.078 119.914 -0.000 0.000 2.686 7 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 7 V C 0.131 176.225 176.094 -0.000 0.000 1.055 7 V CA -0.572 61.728 62.300 -0.000 0.000 1.050 7 V CB 1.140 32.963 31.823 -0.000 0.000 0.984 7 V HN 0.697 8.887 8.190 -0.000 0.000 0.482 8 L N 6.077 127.300 121.223 -0.000 0.000 2.257 8 L HA 0.465 4.805 4.340 -0.000 0.000 0.290 8 L C -0.134 176.736 176.870 -0.000 0.000 1.044 8 L CA 0.500 55.340 54.840 -0.000 0.000 0.810 8 L CB 0.472 42.531 42.059 -0.000 0.000 1.193 8 L HN 0.486 8.716 8.230 -0.000 0.000 0.425 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502