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 2igu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcAW Rc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 c N 1.616 120.191 118.600 -0.041 0.000 4.666 2 c HA 0.118 4.664 4.570 -0.041 0.000 0.295 2 c C 0.472 174.534 174.090 -0.046 0.000 1.271 2 c CA -0.464 55.835 56.329 -0.049 0.000 1.825 2 c CB -0.746 41.724 42.510 -0.067 0.000 2.116 2 c HN -0.037 8.166 8.230 -0.045 0.000 0.453 3 c N 0.800 119.366 118.600 -0.056 0.000 3.096 3 c HA -0.076 4.473 4.570 -0.035 0.000 0.284 3 c C -0.199 173.869 174.090 -0.036 0.000 1.379 3 c CA -0.082 56.219 56.329 -0.045 0.000 1.686 3 c CB 0.990 43.469 42.510 -0.052 0.000 2.129 3 c HN 0.004 8.087 8.230 -0.073 0.103 0.586 4 S N 1.347 117.022 115.700 -0.041 0.000 3.310 4 S HA -0.386 4.070 4.470 -0.023 0.000 0.381 4 S C -1.651 172.941 174.600 -0.012 0.000 0.908 4 S CA 1.402 59.587 58.200 -0.025 0.000 1.333 4 S CB -0.920 62.265 63.200 -0.024 0.000 0.931 4 S HN -0.194 8.080 8.310 -0.060 0.000 0.570 5 D N 3.038 123.434 120.400 -0.007 0.000 2.654 5 D HA 0.353 4.991 4.640 -0.002 0.000 0.231 5 D C -1.255 175.048 176.300 0.005 0.000 1.239 5 D CA -1.957 52.041 54.000 -0.003 0.000 0.790 5 D CB 1.877 42.672 40.800 -0.008 0.000 1.480 5 D HN -0.470 7.897 8.370 -0.006 0.000 0.442 6 P HA -0.187 4.241 4.420 0.013 0.000 0.217 6 P C 0.488 177.795 177.300 0.012 0.000 1.158 6 P CA 1.873 64.979 63.100 0.010 0.000 0.887 6 P CB 0.282 31.987 31.700 0.007 0.000 0.792 7 R N -4.178 116.326 120.500 0.008 0.000 2.193 7 R HA -0.129 4.218 4.340 0.012 0.000 0.229 7 R C 0.457 176.764 176.300 0.011 0.000 1.110 7 R CA 1.143 57.248 56.100 0.009 0.000 0.988 7 R CB -0.023 30.279 30.300 0.004 0.000 0.871 7 R HN -0.312 8.160 8.270 0.004 -0.200 0.458 8 c N 0.853 119.458 118.600 0.008 0.000 2.255 8 c HA 0.335 4.909 4.570 0.007 0.000 0.326 8 c C -0.180 173.929 174.090 0.031 0.000 1.258 8 c CA -0.516 55.817 56.329 0.006 0.000 1.676 8 c CB -0.614 41.885 42.510 -0.019 0.000 2.314 8 c HN -0.300 7.755 8.230 0.006 0.179 0.509 9 A N 6.074 128.933 122.820 0.064 0.000 2.051 9 A HA 0.108 4.493 4.320 0.109 0.000 0.218 9 A C 0.099 177.814 177.584 0.218 0.000 1.575 9 A CA 0.820 52.931 52.037 0.123 0.000 0.700 9 A CB 0.601 19.672 19.000 0.119 0.000 1.245 9 A HN 0.489 8.675 8.150 0.060 0.000 0.536 10 W N -0.164 121.136 121.300 -0.000 0.000 1.967 10 W HA 0.173 4.833 4.660 -0.000 0.000 0.296 10 W C -1.054 175.465 176.519 -0.000 0.000 0.817 10 W CA -0.598 56.747 57.345 -0.000 0.000 1.981 10 W CB -1.328 28.132 29.460 -0.000 0.000 2.207 10 W HN -0.229 8.104 8.180 0.255 0.000 0.374 11 R N 1.175 121.551 120.500 -0.207 0.000 2.610 11 R HA 0.082 4.346 4.340 -0.128 0.000 0.171 11 R C -0.102 176.067 176.300 -0.220 0.000 0.892 11 R CA 0.912 56.918 56.100 -0.157 0.000 1.086 11 R CB 1.588 31.854 30.300 -0.057 0.000 1.320 11 R HN -0.166 7.989 8.270 -0.191 0.000 0.582 12 c N 0.000 118.475 118.600 -0.208 0.000 2.653 12 c HA 0.000 4.405 4.570 -0.275 0.000 0.325 12 c CA 0.000 56.205 56.329 -0.207 0.000 1.963 12 c CB 0.000 42.431 42.510 -0.131 0.000 2.134 12 c HN 0.000 8.123 8.230 -0.179 0.000 0.568