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 1cqg_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 4.429 4.420 0.016 0.000 0.216 59 P C 0.000 177.312 177.300 0.021 0.000 1.155 59 P CA 0.000 63.110 63.100 0.016 0.000 0.800 59 P CB 0.000 31.709 31.700 0.016 0.000 0.726 60 A N 2.500 125.331 122.820 0.018 0.000 2.249 60 A HA 0.321 4.658 4.320 0.027 0.000 0.314 60 A C -0.421 177.174 177.584 0.018 0.000 1.290 60 A CA -0.480 51.569 52.037 0.021 0.000 0.893 60 A CB 1.277 20.287 19.000 0.017 0.000 1.165 60 A HN -0.238 7.921 8.150 0.015 0.000 0.530 61 T N 4.425 118.992 114.554 0.022 0.000 2.771 61 T HA 0.232 4.591 4.350 0.015 0.000 0.281 61 T C 0.760 175.470 174.700 0.017 0.000 0.982 61 T CA -0.468 61.643 62.100 0.019 0.000 0.978 61 T CB 1.485 70.366 68.868 0.022 0.000 0.930 61 T HN 0.222 8.479 8.240 0.028 0.000 0.447 62 L N 5.219 126.449 121.223 0.011 0.000 2.191 62 L HA -0.251 4.093 4.340 0.005 0.000 0.212 62 L C 0.822 177.697 176.870 0.009 0.000 1.103 62 L CA 2.382 57.226 54.840 0.007 0.000 0.769 62 L CB -0.314 41.747 42.059 0.004 0.000 0.908 62 L HN 0.656 8.892 8.230 0.010 0.000 0.438 63 K N -4.245 116.163 120.400 0.013 0.000 2.362 63 K HA -0.154 4.173 4.320 0.011 0.000 0.200 63 K C -0.415 176.198 176.600 0.022 0.000 1.046 63 K CA 0.445 56.741 56.287 0.015 0.000 0.952 63 K CB -0.049 32.461 32.500 0.015 0.000 0.753 63 K HN -0.079 8.153 8.250 0.013 0.025 0.466 64 I N -0.836 119.750 120.570 0.027 0.000 2.608 64 I HA 0.071 4.269 4.170 0.047 0.000 0.295 64 I C -0.877 175.263 176.117 0.038 0.000 1.049 64 I CA -2.549 58.777 61.300 0.044 0.000 1.063 64 I CB 2.552 40.587 38.000 0.058 0.000 1.248 64 I HN -0.422 7.617 8.210 0.024 0.185 0.424 65 C N 5.583 124.904 119.300 0.035 0.000 2.295 65 C HA 0.183 4.641 4.460 -0.003 0.000 0.331 65 C C 0.012 175.026 174.990 0.041 0.000 1.280 65 C CA -0.652 58.364 59.018 -0.002 0.000 1.746 65 C CB 0.219 27.916 27.740 -0.073 0.000 2.328 65 C HN 0.195 8.454 8.230 0.049 0.000 0.521 66 S N 3.105 118.836 115.700 0.052 0.000 2.565 66 S HA 0.164 4.788 4.470 0.257 0.000 0.274 66 S C 0.829 175.506 174.600 0.128 0.000 1.309 66 S CA -0.385 57.903 58.200 0.147 0.000 1.043 66 S CB 0.753 64.015 63.200 0.103 0.000 0.939 66 S HN 0.285 8.610 8.310 0.025 0.000 0.504 67 W N 4.267 125.567 121.300 -0.000 0.000 2.800 67 W HA -0.041 4.619 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 0.800 58.145 57.345 -0.000 0.000 1.402 67 W CB -0.298 29.162 29.460 -0.000 0.000 1.126 67 W HN 0.390 8.966 8.180 0.660 0.000 0.652 68 N N -2.635 116.182 118.700 0.195 0.000 2.513 68 N HA -0.220 4.590 4.740 0.116 0.000 0.187 68 N C -0.325 175.224 175.510 0.065 0.000 1.056 68 N CA 0.693 53.810 53.050 0.111 0.000 0.907 68 N CB -0.593 37.941 38.487 0.078 0.000 0.954 68 N HN -0.454 7.995 8.380 0.207 0.054 0.445 69 V N -3.427 116.509 119.914 0.038 0.000 2.740 69 V HA -0.104 4.015 4.120 -0.000 0.000 0.303 69 V C -0.227 175.866 176.094 -0.002 0.000 1.054 69 V CA 0.129 62.426 62.300 -0.006 0.000 1.106 69 V CB 0.587 32.377 31.823 -0.056 0.000 0.957 69 V HN -0.810 7.313 8.190 0.045 0.094 0.486 70 D N 3.578 123.976 120.400 -0.004 0.000 2.149 70 D HA -0.137 4.513 4.640 0.016 0.000 0.198 70 D C 0.827 177.118 176.300 -0.014 0.000 0.990 70 D CA 1.737 55.738 54.000 0.001 0.000 0.839 70 D CB 0.171 40.970 40.800 -0.001 0.000 0.948 70 D HN 0.322 8.688 8.370 -0.006 0.000 0.460 71 G N 0.000 108.777 108.800 -0.039 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.919 3.960 -0.069 0.000 0.000 71 G CA 0.000 45.064 45.100 -0.060 0.000 0.000 71 G HN 0.000 8.259 8.290 -0.040 0.007 0.000