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 2ih7_1_A DATA FIRST_RESID 1 DATA SEQUENCE VccGYPLcHX 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 4.167 4.120 0.078 0.000 0.244 1 V C 0.000 176.124 176.094 0.049 0.000 1.182 1 V CA 0.000 62.366 62.300 0.110 0.000 1.235 1 V CB 0.000 31.983 31.823 0.266 0.000 1.184 2 c N -0.340 118.299 118.600 0.065 0.000 3.316 2 c HA 0.386 4.923 4.570 -0.055 0.000 0.360 2 c C -1.541 172.535 174.090 -0.024 0.000 1.560 2 c CA -1.297 55.033 56.329 0.003 0.000 1.229 2 c CB 1.692 44.233 42.510 0.051 0.000 1.823 2 c HN -0.454 7.842 8.230 0.110 0.000 0.440 3 c N -0.375 118.178 118.600 -0.080 0.000 2.379 3 c HA 0.553 5.124 4.570 -0.241 -0.146 0.323 3 c C 0.951 174.987 174.090 -0.090 0.000 1.262 3 c CA -2.110 54.118 56.329 -0.169 0.000 1.581 3 c CB 0.855 43.222 42.510 -0.238 0.000 2.221 3 c HN 0.153 8.336 8.230 -0.078 0.000 0.497 4 G N 5.521 114.276 108.800 -0.075 0.000 2.326 4 G HA2 -0.315 3.641 3.960 -0.008 0.000 0.286 4 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.286 4 G C -1.823 173.150 174.900 0.120 0.000 1.096 4 G CA 0.535 45.638 45.100 0.003 0.000 1.003 4 G HN 0.692 8.748 8.290 -0.161 0.138 0.503 5 Y N -0.370 119.906 120.300 -0.040 0.000 2.598 5 Y HA 0.171 4.709 4.550 -0.019 0.000 0.333 5 Y C -2.656 173.236 175.900 -0.013 0.000 1.196 5 Y CA -1.336 56.750 58.100 -0.023 0.000 1.145 5 Y CB 0.600 39.045 38.460 -0.024 0.000 1.349 5 Y HN -0.664 7.682 8.280 0.111 0.000 0.469 6 P HA -0.388 3.882 4.420 -0.250 0.000 0.269 6 P C 0.394 177.644 177.300 -0.083 0.000 0.813 6 P CA 1.920 64.838 63.100 -0.302 0.000 1.053 6 P CB 0.114 31.450 31.700 -0.607 0.000 0.867 7 L N -0.571 120.639 121.223 -0.022 0.000 2.821 7 L HA -0.029 4.319 4.340 0.013 0.000 0.239 7 L C -0.945 175.967 176.870 0.069 0.000 1.391 7 L CA -0.496 54.359 54.840 0.025 0.000 1.231 7 L CB -1.356 40.718 42.059 0.026 0.000 1.598 7 L HN 0.052 8.259 8.230 -0.039 0.000 0.428 8 c N -2.057 116.590 118.600 0.079 0.000 3.291 8 c HA 0.238 4.893 4.570 0.141 0.000 0.316 8 c C -0.360 173.790 174.090 0.101 0.000 1.391 8 c CA -2.702 53.692 56.329 0.108 0.000 1.394 8 c CB 1.458 44.026 42.510 0.096 0.000 1.744 8 c HN -0.491 7.677 8.230 0.057 0.095 0.461 11 c N 0.000 118.507 118.600 -0.154 0.000 0.000 11 c HA 0.000 4.472 4.570 -0.164 0.000 0.000 11 c CA 0.000 56.261 56.329 -0.113 0.000 0.000 11 c CB 0.000 42.467 42.510 -0.072 0.000 0.000 11 c HN 0.000 8.168 8.230 -0.104 0.000 0.000