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 2iha_1_A DATA FIRST_RESID 1 DATA SEQUENCE VccGYKLcHX c 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 4.182 4.120 0.103 0.000 0.244 1 V C 0.000 176.130 176.094 0.060 0.000 1.182 1 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 1 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 2 c N 7.367 126.106 118.600 0.232 0.000 2.289 2 c HA 0.320 4.960 4.570 0.116 0.000 0.391 2 c C 0.218 174.369 174.090 0.101 0.000 1.304 2 c CA -0.539 55.885 56.329 0.159 0.000 1.679 2 c CB -3.205 39.417 42.510 0.188 0.000 1.885 2 c HN 0.673 9.211 8.230 0.513 0.000 0.587 3 c N -2.740 115.914 118.600 0.089 0.000 4.130 3 c HA 0.447 5.055 4.570 0.064 0.000 0.542 3 c C 1.090 175.225 174.090 0.075 0.000 1.142 3 c CA 0.183 56.560 56.329 0.081 0.000 2.532 3 c CB 1.246 43.816 42.510 0.099 0.000 3.521 3 c HN -0.017 8.157 8.230 0.083 0.106 0.430 4 G N 1.160 110.005 108.800 0.075 0.000 2.905 4 G HA2 -0.263 3.719 3.960 0.037 0.000 0.199 4 G HA3 -0.263 3.740 3.960 0.073 0.000 0.199 4 G C -1.752 173.199 174.900 0.085 0.000 1.370 4 G CA -0.059 45.082 45.100 0.068 0.000 0.966 4 G HN -0.231 8.107 8.290 0.080 0.000 0.522 5 Y N 4.320 124.626 120.300 0.010 0.000 2.511 5 Y HA -0.130 4.423 4.550 0.006 0.000 0.332 5 Y C 0.026 175.933 175.900 0.012 0.000 1.177 5 Y CA 0.132 58.238 58.100 0.010 0.000 1.422 5 Y CB 0.716 39.182 38.460 0.011 0.000 1.271 5 Y HN -0.329 8.089 8.280 0.230 0.000 0.550 6 K N 9.310 129.383 120.400 -0.546 0.000 2.480 6 K HA 0.001 4.230 4.320 -0.151 0.000 0.241 6 K C -1.448 175.012 176.600 -0.233 0.000 1.261 6 K CA 0.795 56.900 56.287 -0.304 0.000 1.193 6 K CB -2.314 30.026 32.500 -0.266 0.000 1.598 6 K HN 0.549 8.342 8.250 -0.762 0.000 0.278 7 L N -1.351 119.838 121.223 -0.055 0.000 3.481 7 L HA 0.143 4.498 4.340 0.026 0.000 0.338 7 L C 0.948 177.888 176.870 0.116 0.000 1.039 7 L CA 1.409 56.286 54.840 0.062 0.000 1.313 7 L CB 1.274 43.441 42.059 0.180 0.000 2.046 7 L HN 0.155 8.285 8.230 -0.007 0.096 0.609 8 c N 0.203 118.891 118.600 0.146 0.000 2.421 8 c HA -0.238 4.405 4.570 0.120 0.000 0.296 8 c C -0.204 173.985 174.090 0.165 0.000 1.470 8 c CA 2.321 58.741 56.329 0.151 0.000 1.779 8 c CB -1.590 41.018 42.510 0.164 0.000 1.715 8 c HN -0.290 8.029 8.230 0.148 0.000 0.564 11 c N 0.000 118.334 118.600 -0.444 0.000 0.000 11 c HA 0.000 4.484 4.570 -0.144 0.000 0.000 11 c CA 0.000 56.178 56.329 -0.252 0.000 0.000 11 c CB 0.000 42.323 42.510 -0.312 0.000 0.000 11 c HN 0.000 7.821 8.230 -0.681 0.000 0.000