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 1zhb_1_L DATA FIRST_RESID 1 DATA SEQUENCE KALYNYAPI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.563 176.600 -0.061 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 2 A N 1.948 124.717 122.820 -0.086 0.000 2.292 2 A HA 0.514 4.834 4.320 0.000 0.000 0.265 2 A C -0.576 176.933 177.584 -0.126 0.000 1.133 2 A CA -0.243 51.738 52.037 -0.094 0.000 0.807 2 A CB 0.267 19.205 19.000 -0.103 0.000 1.102 2 A HN 0.505 nan 8.150 nan 0.000 0.502 3 L N -0.734 120.429 121.223 -0.099 0.000 2.317 3 L HA 0.576 4.916 4.340 0.000 0.000 0.281 3 L C -1.411 175.418 176.870 -0.069 0.000 1.024 3 L CA -0.500 54.304 54.840 -0.059 0.000 0.810 3 L CB 0.938 42.997 42.059 0.001 0.000 1.240 3 L HN 0.528 nan 8.230 nan 0.000 0.427 4 Y N 3.892 124.212 120.300 0.034 0.000 2.393 4 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 4 Y C 0.768 176.707 175.900 0.065 0.000 1.029 4 Y CA -0.049 58.077 58.100 0.044 0.000 1.239 4 Y CB 0.216 38.707 38.460 0.053 0.000 1.170 4 Y HN 0.667 nan 8.280 nan 0.000 0.515 5 N N 2.132 120.978 118.700 0.243 0.000 2.482 5 N HA -0.011 4.729 4.740 0.000 0.000 0.260 5 N C -0.142 175.488 175.510 0.199 0.000 1.236 5 N CA -0.376 52.784 53.050 0.182 0.000 0.938 5 N CB 0.808 39.366 38.487 0.119 0.000 1.128 5 N HN 0.588 nan 8.380 nan 0.000 0.448 6 Y N 1.460 121.787 120.300 0.044 0.000 3.352 6 Y HA 0.399 4.949 4.550 0.000 0.000 0.249 6 Y C 0.518 176.422 175.900 0.007 0.000 0.874 6 Y CA -0.040 58.070 58.100 0.017 0.000 1.090 6 Y CB -0.525 37.944 38.460 0.016 0.000 1.167 6 Y HN 0.531 nan 8.280 nan 0.000 0.495 7 A N 1.812 124.631 122.820 -0.001 0.000 2.462 7 A HA 0.379 4.699 4.320 0.000 0.000 0.243 7 A C -2.195 175.397 177.584 0.015 0.000 1.076 7 A CA -0.986 51.017 52.037 -0.057 0.000 0.773 7 A CB -1.185 17.831 19.000 0.027 0.000 1.010 7 A HN 0.476 nan 8.150 nan 0.000 0.493 8 P HA 0.349 nan 4.420 nan 0.000 0.274 8 P C 0.188 177.498 177.300 0.018 0.000 1.260 8 P CA -0.558 62.546 63.100 0.006 0.000 0.793 8 P CB 0.358 32.053 31.700 -0.008 0.000 1.048 9 I N 0.000 120.581 120.570 0.018 0.000 2.984 9 I HA 0.000 4.170 4.170 0.000 0.000 0.288 9 I CA 0.000 61.312 61.300 0.020 0.000 1.566 9 I CB 0.000 38.011 38.000 0.019 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494