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 3h7b_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLWGYLQYV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 L N 3.417 124.669 121.223 0.049 0.000 2.483 2 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 2 L C -0.350 176.607 176.870 0.146 0.000 1.220 2 L CA 0.131 55.019 54.840 0.080 0.000 0.833 2 L CB 0.319 42.399 42.059 0.034 0.000 1.102 2 L HN 0.773 nan 8.230 nan 0.000 0.490 3 W N 2.097 123.376 121.300 -0.034 0.000 2.190 3 W HA 0.309 4.969 4.660 -0.001 0.000 0.330 3 W C 0.896 177.354 176.519 -0.102 0.000 1.299 3 W CA -0.839 56.488 57.345 -0.030 0.000 1.215 3 W CB 0.926 30.388 29.460 0.003 0.000 1.147 3 W HN 0.483 nan 8.180 nan 0.000 0.563 4 G N 3.706 112.280 108.800 -0.377 0.000 3.277 4 G HA2 0.020 3.979 3.960 -0.000 0.000 0.243 4 G HA3 0.020 3.979 3.960 -0.000 0.000 0.243 4 G C -0.857 173.408 174.900 -1.058 0.000 1.107 4 G CA -0.074 44.609 45.100 -0.695 0.000 0.771 4 G HN 0.393 nan 8.290 nan 0.000 0.544 5 Y N 0.432 120.127 120.300 -1.008 0.000 2.562 5 Y HA 0.467 5.017 4.550 -0.000 0.000 0.363 5 Y C 0.267 175.505 175.900 -1.104 0.000 0.991 5 Y CA -0.999 56.608 58.100 -0.822 0.000 1.121 5 Y CB 0.516 38.689 38.460 -0.479 0.000 1.159 5 Y HN -0.073 nan 8.280 nan 0.000 0.651 6 L N 1.751 122.500 121.223 -0.789 0.000 2.436 6 L HA 0.367 4.707 4.340 -0.000 0.000 0.265 6 L C -0.261 176.345 176.870 -0.440 0.000 1.168 6 L CA -0.312 54.129 54.840 -0.665 0.000 0.815 6 L CB 1.207 42.991 42.059 -0.458 0.000 1.109 6 L HN 0.422 nan 8.230 nan 0.000 0.462 7 Q N 1.443 121.063 119.800 -0.300 0.000 2.375 7 Q HA 0.361 4.701 4.340 -0.000 0.000 0.271 7 Q C -1.698 174.204 176.000 -0.163 0.000 1.074 7 Q CA -0.493 55.189 55.803 -0.201 0.000 0.808 7 Q CB 1.603 30.333 28.738 -0.013 0.000 1.327 7 Q HN 0.372 nan 8.270 nan 0.000 0.441 8 Y N 1.623 121.927 120.300 0.007 0.000 2.346 8 Y HA 0.268 4.818 4.550 -0.000 0.000 0.330 8 Y C 0.851 176.766 175.900 0.024 0.000 1.178 8 Y CA -0.388 57.719 58.100 0.012 0.000 1.331 8 Y CB 0.462 38.925 38.460 0.004 0.000 1.253 8 Y HN 0.484 nan 8.280 nan 0.000 0.529 9 V N 0.000 120.023 119.914 0.182 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.370 62.300 0.116 0.000 1.235 9 V CB 0.000 31.874 31.823 0.085 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556