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 2bao_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVLSKIFGN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 2 G C 0.000 174.883 174.900 -0.029 0.000 0.946 2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 3 K N 0.153 120.546 120.400 -0.012 0.000 2.380 3 K HA 0.197 4.481 4.320 -0.061 0.000 0.198 3 K C 0.773 177.362 176.600 -0.017 0.000 1.070 3 K CA -0.008 56.260 56.287 -0.031 0.000 1.040 3 K CB 1.198 33.690 32.500 -0.014 0.000 0.903 3 K HN -0.141 8.117 8.250 0.013 0.000 0.549 4 V N 1.810 121.746 119.914 0.036 0.000 3.406 4 V HA -0.036 4.132 4.120 0.080 0.000 0.263 4 V C -0.072 176.151 176.094 0.215 0.000 1.172 4 V CA 0.781 63.144 62.300 0.106 0.000 1.140 4 V CB -0.097 31.799 31.823 0.122 0.000 0.784 4 V HN -0.439 7.781 8.190 0.050 0.000 0.467 5 L N -0.849 120.409 121.223 0.057 0.000 2.661 5 L HA -0.185 4.420 4.340 0.442 0.000 0.236 5 L C 0.109 175.884 176.870 -1.826 0.000 1.176 5 L CA 2.077 56.731 54.840 -0.309 0.000 0.836 5 L CB -0.502 41.413 42.059 -0.239 0.000 0.960 5 L HN -0.010 8.236 8.230 0.019 -0.005 0.455 6 S N -3.766 111.528 115.700 -0.676 0.000 2.603 6 S HA 0.003 3.811 4.470 -1.104 0.000 0.232 6 S C 0.270 174.953 174.600 0.140 0.000 1.016 6 S CA 0.285 58.169 58.200 -0.526 0.000 0.976 6 S CB 0.501 63.536 63.200 -0.276 0.000 0.921 6 S HN -0.369 7.686 8.310 -0.183 0.145 0.516 7 K N -0.461 120.220 120.400 0.468 0.000 2.325 7 K HA 0.245 4.692 4.320 0.212 0.000 0.203 7 K C 1.394 178.174 176.600 0.300 0.000 1.128 7 K CA 1.373 57.844 56.287 0.307 0.000 0.931 7 K CB 1.022 33.623 32.500 0.169 0.000 1.125 7 K HN 0.290 8.768 8.250 0.565 0.110 0.487 8 I N 1.500 122.238 120.570 0.280 0.000 3.294 8 I HA -0.268 3.821 4.170 -0.135 0.000 0.287 8 I C -0.457 175.195 176.117 -0.776 0.000 1.328 8 I CA 2.142 63.296 61.300 -0.243 0.000 1.375 8 I CB -1.151 36.713 38.000 -0.227 0.000 1.045 8 I HN -0.668 7.844 8.210 0.503 0.000 0.522 9 F N -1.467 118.483 119.950 -0.000 0.000 2.727 9 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 9 F C 0.802 176.602 175.800 -0.000 0.000 1.097 9 F CA -0.613 57.387 58.000 -0.000 0.000 1.330 9 F CB -0.605 38.395 39.000 -0.000 0.000 1.084 9 F HN -0.378 8.097 8.300 0.523 0.139 0.578 10 G N 0.935 109.780 108.800 0.075 0.000 2.568 10 G HA2 -0.473 3.531 3.960 0.049 0.000 0.334 10 G HA3 -0.473 3.494 3.960 0.012 0.000 0.334 10 G C -1.402 173.542 174.900 0.074 0.000 1.348 10 G CA 0.241 45.371 45.100 0.050 0.000 0.949 10 G HN 0.179 8.287 8.290 0.049 0.211 0.532 11 N N 0.000 118.727 118.700 0.045 0.000 1.763 11 N HA 0.000 4.758 4.740 0.030 0.000 0.220 11 N CA 0.000 53.076 53.050 0.043 0.000 0.885 11 N CB 0.000 38.518 38.487 0.051 0.000 1.341 11 N HN 0.000 8.397 8.380 0.028 0.000 0.667