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 2b5p_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 4.096 4.120 -0.041 0.000 0.244 1 V C 0.000 176.049 176.094 -0.075 0.000 1.182 1 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 c N 2.793 121.349 118.600 -0.072 0.000 2.225 2 c HA 0.292 4.798 4.570 -0.107 0.000 0.437 2 c C 0.638 174.654 174.090 -0.123 0.000 1.039 2 c CA -0.611 55.663 56.329 -0.091 0.000 1.406 2 c CB -2.781 39.697 42.510 -0.055 0.000 1.548 2 c HN 0.132 8.331 8.230 -0.051 0.000 0.515 3 c N 3.100 121.572 118.600 -0.213 0.000 2.518 3 c HA 0.066 4.552 4.570 -0.140 0.000 0.279 3 c C 0.693 174.648 174.090 -0.224 0.000 1.279 3 c CA 0.553 56.727 56.329 -0.259 0.000 1.703 3 c CB 0.611 42.847 42.510 -0.456 0.000 2.072 3 c HN 0.450 8.483 8.230 -0.235 0.056 0.487 4 G N 1.021 109.648 108.800 -0.288 0.000 4.025 4 G HA2 -0.264 3.637 3.960 -0.097 0.000 0.195 4 G HA3 -0.264 3.671 3.960 -0.042 0.000 0.195 4 G C -1.374 173.466 174.900 -0.100 0.000 1.546 4 G CA -0.244 44.776 45.100 -0.132 0.000 1.007 4 G HN 0.008 8.055 8.290 -0.405 0.000 0.388 5 Y N 0.570 120.834 120.300 -0.060 0.000 2.597 5 Y HA 0.016 4.526 4.550 -0.067 0.000 0.336 5 Y C 0.004 175.826 175.900 -0.130 0.000 1.216 5 Y CA -3.016 55.040 58.100 -0.074 0.000 1.463 5 Y CB 0.408 38.838 38.460 -0.051 0.000 1.303 5 Y HN -0.607 7.558 8.280 -0.191 0.000 0.576 6 K N 4.292 124.654 120.400 -0.064 0.000 2.665 6 K HA -0.013 3.985 4.320 -0.536 0.000 0.214 6 K C -0.249 176.198 176.600 -0.255 0.000 1.032 6 K CA 0.107 56.201 56.287 -0.322 0.000 1.198 6 K CB -1.516 30.813 32.500 -0.285 0.000 0.941 6 K HN 0.628 8.902 8.250 0.040 0.000 0.491 7 L N -2.360 118.826 121.223 -0.063 0.000 2.191 7 L HA -0.144 4.198 4.340 0.004 0.000 0.212 7 L C 0.793 177.566 176.870 -0.163 0.000 1.103 7 L CA 1.586 56.400 54.840 -0.043 0.000 0.769 7 L CB 0.303 42.440 42.059 0.129 0.000 0.908 7 L HN -0.212 7.939 8.230 0.045 0.105 0.438 8 c N -0.206 118.202 118.600 -0.320 0.000 2.200 8 c HA 0.170 4.648 4.570 -0.154 0.000 0.328 8 c C -0.854 173.086 174.090 -0.250 0.000 1.148 8 c CA -0.752 55.421 56.329 -0.260 0.000 1.624 8 c CB -2.439 39.868 42.510 -0.338 0.000 2.167 8 c HN -0.319 7.635 8.230 -0.417 0.026 0.484 11 c N 0.000 118.603 118.600 0.005 0.000 0.000 11 c HA 0.000 4.557 4.570 -0.022 0.000 0.000 11 c CA 0.000 56.323 56.329 -0.010 0.000 0.000 11 c CB 0.000 42.504 42.510 -0.011 0.000 0.000 11 c HN 0.000 8.239 8.230 0.016 0.000 0.000