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 1cqh_1_B DATA FIRST_RESID 59 DATA SEQUENCE PATLKICSWN VDG 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 59 P HA 0.000 4.428 4.420 0.013 0.000 0.216 59 P C 0.000 177.311 177.300 0.018 0.000 1.155 59 P CA 0.000 63.108 63.100 0.014 0.000 0.800 59 P CB 0.000 31.708 31.700 0.014 0.000 0.726 60 A N 2.585 125.415 122.820 0.017 0.000 2.260 60 A HA 0.306 4.641 4.320 0.025 0.000 0.308 60 A C -0.344 177.251 177.584 0.017 0.000 1.254 60 A CA -0.451 51.598 52.037 0.019 0.000 0.874 60 A CB 1.197 20.207 19.000 0.016 0.000 1.153 60 A HN -0.234 7.925 8.150 0.014 0.000 0.527 61 T N 4.246 118.813 114.554 0.021 0.000 2.794 61 T HA 0.228 4.586 4.350 0.014 0.000 0.280 61 T C 0.794 175.505 174.700 0.017 0.000 0.987 61 T CA -0.384 61.726 62.100 0.018 0.000 0.993 61 T CB 1.524 70.405 68.868 0.021 0.000 0.939 61 T HN 0.209 8.466 8.240 0.027 0.000 0.449 62 L N 5.344 126.574 121.223 0.012 0.000 2.201 62 L HA -0.223 4.121 4.340 0.006 0.000 0.212 62 L C 0.832 177.708 176.870 0.010 0.000 1.105 62 L CA 2.302 57.147 54.840 0.008 0.000 0.775 62 L CB -0.282 41.779 42.059 0.004 0.000 0.913 62 L HN 0.630 8.866 8.230 0.010 0.000 0.440 63 K N -3.202 117.206 120.400 0.013 0.000 2.280 63 K HA -0.175 4.152 4.320 0.012 0.000 0.202 63 K C -0.282 176.332 176.600 0.023 0.000 1.047 63 K CA 0.887 57.183 56.287 0.016 0.000 0.942 63 K CB 0.049 32.559 32.500 0.017 0.000 0.739 63 K HN 0.035 8.270 8.250 0.013 0.023 0.457 64 I N -1.131 119.456 120.570 0.029 0.000 2.647 64 I HA 0.073 4.272 4.170 0.050 0.000 0.295 64 I C -0.910 175.232 176.117 0.042 0.000 1.078 64 I CA -2.511 58.817 61.300 0.046 0.000 1.048 64 I CB 2.583 40.620 38.000 0.061 0.000 1.239 64 I HN -0.535 7.517 8.210 0.025 0.173 0.421 65 C N 5.466 124.790 119.300 0.040 0.000 2.307 65 C HA 0.196 4.657 4.460 0.001 0.000 0.340 65 C C 0.102 175.123 174.990 0.053 0.000 1.275 65 C CA -0.906 58.114 59.018 0.003 0.000 1.811 65 C CB -0.065 27.632 27.740 -0.071 0.000 2.372 65 C HN 0.212 8.473 8.230 0.052 0.000 0.531 66 S N 2.773 118.510 115.700 0.061 0.000 2.565 66 S HA 0.112 4.733 4.470 0.251 0.000 0.274 66 S C 0.991 175.682 174.600 0.152 0.000 1.309 66 S CA 0.245 58.537 58.200 0.154 0.000 1.043 66 S CB 0.809 64.070 63.200 0.102 0.000 0.939 66 S HN 0.379 8.708 8.310 0.031 0.000 0.504 67 W N 4.820 126.120 121.300 -0.000 0.000 2.800 67 W HA -0.002 4.658 4.660 -0.000 0.000 0.249 67 W C -0.731 175.788 176.519 -0.000 0.000 1.294 67 W CA 0.472 57.817 57.345 -0.000 0.000 1.402 67 W CB -0.477 28.983 29.460 -0.000 0.000 1.126 67 W HN 0.368 8.935 8.180 0.646 0.000 0.652 68 N N -2.345 116.473 118.700 0.197 0.000 2.503 68 N HA -0.213 4.597 4.740 0.117 0.000 0.189 68 N C -0.352 175.199 175.510 0.068 0.000 1.048 68 N CA 0.658 53.776 53.050 0.113 0.000 0.905 68 N CB -0.594 37.940 38.487 0.079 0.000 0.951 68 N HN -0.451 7.990 8.380 0.206 0.062 0.446 69 V N -3.000 116.940 119.914 0.042 0.000 2.872 69 V HA -0.112 4.009 4.120 0.003 0.000 0.307 69 V C 0.488 176.586 176.094 0.008 0.000 1.072 69 V CA 0.083 62.383 62.300 0.000 0.000 1.148 69 V CB 0.597 32.390 31.823 -0.051 0.000 0.954 69 V HN -0.836 7.297 8.190 0.048 0.086 0.490 70 D N 3.552 123.954 120.400 0.002 0.000 2.178 70 D HA -0.230 4.422 4.640 0.020 0.000 0.201 70 D C 0.789 177.087 176.300 -0.003 0.000 0.980 70 D CA 1.823 55.827 54.000 0.007 0.000 0.842 70 D CB 0.217 41.018 40.800 0.002 0.000 0.948 70 D HN 0.295 8.663 8.370 -0.003 0.000 0.472 71 G N 0.000 108.783 108.800 -0.028 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.931 3.960 -0.048 0.000 0.000 71 G CA 0.000 45.070 45.100 -0.050 0.000 0.000 71 G HN 0.000 8.256 8.290 -0.033 0.014 0.000