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 1v46_1_A DATA FIRST_RESID 1 DATA SEQUENCE PFcNAFTGc 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 P HA 0.000 4.132 4.420 -0.480 0.000 0.216 1 P C 0.000 177.112 177.300 -0.313 0.000 1.155 1 P CA 0.000 62.838 63.100 -0.437 0.000 0.800 1 P CB 0.000 31.331 31.700 -0.615 0.000 0.726 2 F N -0.698 119.250 119.950 -0.003 0.000 2.669 2 F HA -0.090 4.432 4.527 -0.008 0.000 0.344 2 F C 1.661 177.455 175.800 -0.010 0.000 1.161 2 F CA -0.673 57.322 58.000 -0.008 0.000 1.377 2 F CB -0.820 38.174 39.000 -0.010 0.000 1.047 2 F HN -0.266 6.668 8.300 -2.277 0.000 0.627 3 c N 1.849 120.552 118.600 0.172 0.000 2.740 3 c HA -0.301 4.415 4.570 0.055 -0.112 0.399 3 c C 0.345 174.486 174.090 0.084 0.000 1.257 3 c CA 0.799 57.177 56.329 0.081 0.000 1.844 3 c CB -0.412 42.117 42.510 0.032 0.000 2.682 3 c HN 0.437 8.770 8.230 0.171 0.000 0.661 4 N N -0.184 118.539 118.700 0.038 0.000 2.831 4 N HA 0.097 4.864 4.740 0.045 0.000 0.276 4 N C -0.302 175.194 175.510 -0.022 0.000 1.416 4 N CA -1.017 52.055 53.050 0.037 0.000 0.799 4 N CB 2.145 40.674 38.487 0.070 0.000 1.554 4 N HN -0.302 8.152 8.380 0.016 -0.064 0.541 5 A N -1.318 121.504 122.820 0.005 0.000 2.139 5 A HA -0.165 4.099 4.320 -0.094 0.000 0.221 5 A C -0.801 176.768 177.584 -0.026 0.000 1.159 5 A CA 2.583 54.610 52.037 -0.018 0.000 0.662 5 A CB -0.152 18.889 19.000 0.068 0.000 0.796 5 A HN 0.483 8.654 8.150 0.036 0.000 0.463 6 F N -8.108 111.854 119.950 0.020 0.000 3.401 6 F HA -0.030 4.507 4.527 0.016 0.000 0.399 6 F C -0.147 175.663 175.800 0.016 0.000 1.065 6 F CA -0.107 57.903 58.000 0.016 0.000 0.629 6 F CB -0.699 38.308 39.000 0.012 0.000 1.898 6 F HN -0.601 7.710 8.300 0.114 0.058 0.437 7 T N -0.564 114.105 114.554 0.192 0.000 2.914 7 T HA -0.061 4.361 4.350 0.121 0.000 0.240 7 T C 0.891 175.644 174.700 0.087 0.000 1.025 7 T CA 1.274 63.446 62.100 0.121 0.000 1.198 7 T CB 0.387 69.309 68.868 0.090 0.000 0.892 7 T HN -0.574 7.762 8.240 0.159 0.000 0.417 8 G N 3.346 112.189 108.800 0.072 0.000 2.838 8 G HA2 -0.262 3.718 3.960 0.034 0.000 0.215 8 G HA3 -0.262 3.877 3.960 0.062 -0.143 0.215 8 G C -0.128 174.799 174.900 0.044 0.000 1.327 8 G CA 0.739 45.870 45.100 0.051 0.000 0.802 8 G HN 0.131 8.467 8.290 0.077 0.000 0.658 9 c N 0.000 118.625 118.600 0.042 0.000 2.653 9 c HA 0.000 4.586 4.570 0.027 0.000 0.325 9 c CA 0.000 56.348 56.329 0.032 0.000 1.963 9 c CB 0.000 42.516 42.510 0.010 0.000 2.134 9 c HN 0.000 8.285 8.230 0.042 -0.030 0.568