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 3bvn_1_F DATA FIRST_RESID 1 DATA SEQUENCE RRRWRRLTV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.321 176.300 0.034 0.000 0.893 1 R CA 0.000 56.115 56.100 0.025 0.000 0.921 1 R CB 0.000 30.315 30.300 0.026 0.000 0.687 2 R N 0.438 120.962 120.500 0.041 0.000 2.726 2 R HA 0.334 4.674 4.340 0.000 0.000 0.272 2 R C -0.151 176.195 176.300 0.077 0.000 1.097 2 R CA -0.744 55.388 56.100 0.052 0.000 1.198 2 R CB 0.457 30.790 30.300 0.055 0.000 1.114 2 R HN 0.324 nan 8.270 nan 0.000 0.550 3 R N 2.035 122.583 120.500 0.081 0.000 2.346 3 R HA 0.108 4.448 4.340 0.000 0.000 0.311 3 R C -1.047 175.348 176.300 0.158 0.000 0.983 3 R CA -0.438 55.723 56.100 0.102 0.000 0.880 3 R CB 0.973 31.302 30.300 0.047 0.000 1.100 3 R HN 0.742 nan 8.270 nan 0.000 0.453 4 W N 7.598 128.898 121.300 -0.000 0.000 2.342 4 W HA 0.347 5.007 4.660 -0.000 0.000 0.310 4 W C -1.089 175.430 176.519 -0.000 0.000 1.128 4 W CA -0.791 56.554 57.345 -0.000 0.000 1.322 4 W CB 0.344 29.804 29.460 -0.000 0.000 1.251 4 W HN 0.497 nan 8.180 nan 0.000 0.439 5 R N 6.849 127.170 120.500 -0.299 0.000 2.265 5 R HA 0.240 4.580 4.340 0.000 0.000 0.328 5 R C 1.467 177.389 176.300 -0.629 0.000 0.969 5 R CA -0.458 55.354 56.100 -0.480 0.000 0.832 5 R CB 0.969 31.139 30.300 -0.217 0.000 1.139 5 R HN 0.782 nan 8.270 nan 0.000 0.457 6 R N 3.122 123.053 120.500 -0.949 0.000 2.173 6 R HA 0.089 4.429 4.340 0.000 0.000 0.208 6 R C -0.033 176.079 176.300 -0.312 0.000 1.035 6 R CA -0.147 55.516 56.100 -0.728 0.000 1.004 6 R CB -0.056 29.763 30.300 -0.801 0.000 0.917 6 R HN 0.249 nan 8.270 nan 0.000 0.462 7 L N 3.576 124.631 121.223 -0.280 0.000 2.453 7 L HA 0.085 4.425 4.340 0.000 0.000 0.272 7 L C 0.464 177.267 176.870 -0.111 0.000 1.182 7 L CA 0.553 55.298 54.840 -0.159 0.000 0.858 7 L CB 1.229 43.202 42.059 -0.142 0.000 1.120 7 L HN 0.333 nan 8.230 nan 0.000 0.474 8 T N 0.744 115.254 114.554 -0.073 0.000 2.918 8 T HA 0.658 5.008 4.350 0.000 0.000 0.283 8 T C 0.410 175.085 174.700 -0.043 0.000 1.001 8 T CA -0.729 61.342 62.100 -0.048 0.000 1.041 8 T CB 1.512 70.361 68.868 -0.031 0.000 1.028 8 T HN 0.473 nan 8.240 nan 0.000 0.511 9 V N 0.000 119.894 119.914 -0.033 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 9 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556