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_C 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 0.000 176.628 176.600 0.046 0.000 0.988 1 K CA 0.000 56.308 56.287 0.034 0.000 0.838 1 K CB 0.000 32.523 32.500 0.039 0.000 1.064 2 A N 3.437 126.288 122.820 0.051 0.000 2.488 2 A HA 0.206 4.523 4.320 -0.005 0.000 0.249 2 A C 0.113 177.760 177.584 0.106 0.000 1.083 2 A CA -0.292 51.783 52.037 0.064 0.000 0.768 2 A CB 0.072 19.106 19.000 0.057 0.000 1.017 2 A HN 0.600 nan 8.150 nan 0.000 0.496 3 L N 3.264 124.541 121.223 0.090 0.000 2.483 3 L HA 0.370 4.707 4.340 -0.005 0.000 0.276 3 L C -0.257 176.728 176.870 0.191 0.000 1.213 3 L CA 0.501 55.400 54.840 0.098 0.000 0.843 3 L CB -0.005 42.074 42.059 0.033 0.000 1.107 3 L HN 0.648 nan 8.230 nan 0.000 0.487 4 Y N 1.815 122.132 120.300 0.029 0.000 2.376 4 Y HA 0.557 5.110 4.550 0.005 0.000 0.340 4 Y C -0.140 175.793 175.900 0.055 0.000 0.965 4 Y CA -1.459 56.662 58.100 0.035 0.000 1.078 4 Y CB 0.156 38.634 38.460 0.031 0.000 1.193 4 Y HN 0.712 nan 8.280 nan 0.000 0.452 5 N N 2.248 121.010 118.700 0.104 0.000 2.444 5 N HA 0.047 4.784 4.740 -0.005 0.000 0.255 5 N C -0.480 175.079 175.510 0.081 0.000 1.255 5 N CA -0.503 52.575 53.050 0.047 0.000 0.933 5 N CB 0.755 39.280 38.487 0.063 0.000 1.143 5 N HN 0.723 nan 8.380 nan 0.000 0.453 6 Y N 1.060 121.317 120.300 -0.072 0.000 3.397 6 Y HA 0.314 4.859 4.550 -0.010 0.000 0.242 6 Y C 0.540 176.437 175.900 -0.005 0.000 0.866 6 Y CA 0.088 58.160 58.100 -0.047 0.000 1.034 6 Y CB -0.508 37.914 38.460 -0.064 0.000 1.170 6 Y HN 0.535 nan 8.280 nan 0.000 0.491 7 A N 1.349 124.177 122.820 0.013 0.000 2.340 7 A HA 0.458 4.775 4.320 -0.005 0.000 0.268 7 A C -2.255 175.339 177.584 0.017 0.000 1.100 7 A CA -1.213 50.788 52.037 -0.060 0.000 0.803 7 A CB -1.002 17.976 19.000 -0.036 0.000 1.043 7 A HN 0.473 nan 8.150 nan 0.000 0.488 8 P HA 0.205 nan 4.420 nan 0.000 0.270 8 P C 0.293 177.605 177.300 0.019 0.000 1.227 8 P CA -0.299 62.808 63.100 0.011 0.000 0.788 8 P CB 0.282 31.982 31.700 0.001 0.000 0.926 9 I N 0.000 120.582 120.570 0.019 0.000 2.984 9 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 9 I CA 0.000 61.311 61.300 0.019 0.000 1.566 9 I CB 0.000 38.009 38.000 0.016 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494