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 1s7w_1_L DATA FIRST_RESID 1 DATA SEQUENCE KALYNFATM 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 0.000 176.584 176.600 -0.026 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 2 A N 2.216 125.005 122.820 -0.052 0.000 2.274 2 A HA 0.698 5.018 4.320 0.000 0.000 0.297 2 A C -0.673 176.869 177.584 -0.069 0.000 1.191 2 A CA -0.570 51.429 52.037 -0.064 0.000 0.889 2 A CB 0.499 19.444 19.000 -0.091 0.000 1.294 2 A HN 0.590 nan 8.150 nan 0.000 0.506 3 L N -0.253 120.933 121.223 -0.062 0.000 2.322 3 L HA 0.427 4.767 4.340 0.000 0.000 0.279 3 L C -1.378 175.461 176.870 -0.051 0.000 1.036 3 L CA -0.508 54.326 54.840 -0.010 0.000 0.807 3 L CB 1.148 43.218 42.059 0.019 0.000 1.226 3 L HN 0.738 nan 8.230 nan 0.000 0.433 4 Y N 2.785 123.108 120.300 0.039 0.000 2.327 4 Y HA 0.208 4.758 4.550 0.000 0.000 0.336 4 Y C 0.571 176.516 175.900 0.075 0.000 1.035 4 Y CA -0.164 57.966 58.100 0.050 0.000 1.165 4 Y CB 0.827 39.321 38.460 0.057 0.000 1.181 4 Y HN 0.590 nan 8.280 nan 0.000 0.494 5 N N 1.895 120.734 118.700 0.231 0.000 2.399 5 N HA 0.086 4.826 4.740 0.000 0.000 0.250 5 N C -0.231 175.428 175.510 0.249 0.000 1.272 5 N CA -0.510 52.659 53.050 0.198 0.000 0.928 5 N CB 0.735 39.299 38.487 0.129 0.000 1.158 5 N HN 0.488 nan 8.380 nan 0.000 0.463 6 F N 0.934 120.915 119.950 0.052 0.000 2.557 6 F HA 0.480 5.007 4.527 -0.000 0.000 0.203 6 F C 0.585 176.399 175.800 0.023 0.000 1.189 6 F CA -0.207 57.811 58.000 0.031 0.000 0.935 6 F CB -0.605 38.407 39.000 0.021 0.000 1.191 6 F HN 0.420 nan 8.300 nan 0.000 0.665 7 A N 0.892 123.731 122.820 0.031 0.000 2.498 7 A HA 0.369 4.689 4.320 0.000 0.000 0.239 7 A C 0.148 177.743 177.584 0.018 0.000 1.068 7 A CA 0.167 52.176 52.037 -0.047 0.000 0.766 7 A CB -0.898 18.141 19.000 0.065 0.000 1.003 7 A HN 0.605 nan 8.150 nan 0.000 0.497 8 T N 1.486 116.032 114.554 -0.014 0.000 2.748 8 T HA 0.373 4.723 4.350 0.000 0.000 0.304 8 T C 0.939 175.650 174.700 0.019 0.000 1.041 8 T CA -0.712 61.392 62.100 0.007 0.000 1.033 8 T CB 0.074 68.938 68.868 -0.006 0.000 0.995 8 T HN 0.519 nan 8.240 nan 0.000 0.536 9 M N 0.000 119.612 119.600 0.020 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.312 55.300 0.020 0.000 0.988 9 M CB 0.000 32.610 32.600 0.017 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411