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 2ih6_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 4.176 4.120 0.093 0.000 0.244 1 V C 0.000 176.189 176.094 0.159 0.000 1.182 1 V CA 0.000 62.383 62.300 0.139 0.000 1.235 1 V CB 0.000 31.874 31.823 0.084 0.000 1.184 2 c N -3.952 114.671 118.600 0.038 0.000 3.832 2 c HA 0.355 4.905 4.570 -0.032 0.000 0.330 2 c C -2.037 171.853 174.090 -0.333 0.000 4.417 2 c CA -1.538 54.731 56.329 -0.100 0.000 1.552 2 c CB 0.739 43.211 42.510 -0.063 0.000 5.028 2 c HN -0.307 7.967 8.230 0.074 0.000 0.530 3 c N 3.332 121.816 118.600 -0.193 0.000 2.621 3 c HA 0.335 4.795 4.570 -0.183 0.000 0.272 3 c C -0.209 173.851 174.090 -0.050 0.000 1.119 3 c CA -0.104 56.135 56.329 -0.149 0.000 1.593 3 c CB -2.761 39.665 42.510 -0.139 0.000 1.749 3 c HN 0.101 8.263 8.230 -0.113 0.000 0.420 4 G N 4.614 113.414 108.800 -0.000 0.000 2.767 4 G HA2 -0.083 3.891 3.960 0.023 0.000 0.228 4 G HA3 -0.083 3.896 3.960 0.031 0.000 0.228 4 G C -2.437 172.543 174.900 0.133 0.000 1.271 4 G CA 0.456 45.582 45.100 0.043 0.000 1.029 4 G HN 0.180 8.471 8.290 0.001 0.000 0.543 5 Y N -0.422 119.860 120.300 -0.030 0.000 2.604 5 Y HA 0.342 4.884 4.550 -0.014 0.000 0.331 5 Y C -1.837 174.055 175.900 -0.012 0.000 1.158 5 Y CA -2.672 55.418 58.100 -0.017 0.000 1.056 5 Y CB 0.462 38.914 38.460 -0.013 0.000 1.330 5 Y HN -0.665 7.684 8.280 0.115 0.000 0.457 6 P HA -0.274 4.014 4.420 -0.220 0.000 0.221 6 P C -0.384 176.816 177.300 -0.167 0.000 1.160 6 P CA 2.556 65.426 63.100 -0.383 0.000 0.933 6 P CB 0.125 31.490 31.700 -0.557 0.000 0.793 7 L N -6.204 114.972 121.223 -0.078 0.000 2.552 7 L HA -0.029 4.341 4.340 0.051 0.000 0.227 7 L C 0.207 177.174 176.870 0.161 0.000 1.146 7 L CA -0.506 54.402 54.840 0.114 0.000 0.858 7 L CB 0.001 42.203 42.059 0.238 0.000 0.969 7 L HN -0.379 7.636 8.230 -0.359 0.000 0.451 8 c N -0.868 117.839 118.600 0.177 0.000 2.676 8 c HA -0.089 4.732 4.570 0.162 -0.154 0.416 8 c C 0.730 174.858 174.090 0.063 0.000 1.299 8 c CA 0.182 56.583 56.329 0.120 0.000 2.048 8 c CB -0.424 42.136 42.510 0.084 0.000 2.713 8 c HN -0.326 7.945 8.230 0.187 0.071 0.624 11 c N 0.000 118.592 118.600 -0.013 0.000 0.000 11 c HA 0.000 4.539 4.570 -0.052 0.000 0.000 11 c CA 0.000 56.314 56.329 -0.025 0.000 0.000 11 c CB 0.000 42.482 42.510 -0.047 0.000 0.000 11 c HN 0.000 8.216 8.230 -0.023 0.000 0.000