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 2a83_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRRWHRWRL 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 0.000 176.280 176.300 -0.033 0.000 0.893 1 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 1 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 2 R N 0.738 121.196 120.500 -0.070 0.000 2.652 2 R HA 0.362 4.702 4.340 -0.001 0.000 0.271 2 R C -0.079 176.180 176.300 -0.068 0.000 1.129 2 R CA -0.461 55.587 56.100 -0.087 0.000 1.200 2 R CB 0.525 30.729 30.300 -0.160 0.000 1.146 2 R HN 0.735 nan 8.270 nan 0.000 0.581 3 R N -0.533 119.945 120.500 -0.038 0.000 2.832 3 R HA 0.373 4.712 4.340 -0.001 0.000 0.271 3 R C -0.730 175.590 176.300 0.035 0.000 0.996 3 R CA -0.932 55.201 56.100 0.055 0.000 0.977 3 R CB 1.052 31.436 30.300 0.140 0.000 1.168 3 R HN 0.420 nan 8.270 nan 0.000 0.482 4 W N 0.539 121.876 121.300 0.062 0.000 2.141 4 W HA 0.192 4.852 4.660 -0.000 0.000 0.354 4 W C -0.251 176.343 176.519 0.125 0.000 1.297 4 W CA 0.127 57.503 57.345 0.051 0.000 1.380 4 W CB 1.176 30.623 29.460 -0.021 0.000 1.168 4 W HN 0.670 nan 8.180 nan 0.000 0.639 5 H N 0.383 119.597 119.070 0.240 0.000 3.239 5 H HA 0.192 4.748 4.556 -0.000 0.000 0.320 5 H C 0.782 176.092 175.328 -0.031 0.000 1.074 5 H CA -0.403 55.743 56.048 0.164 0.000 1.553 5 H CB 0.644 30.546 29.762 0.232 0.000 1.752 5 H HN 0.375 nan 8.280 nan 0.000 0.513 6 R N 2.713 122.803 120.500 -0.684 0.000 2.320 6 R HA 0.116 4.455 4.340 -0.001 0.000 0.211 6 R C -0.749 175.161 176.300 -0.650 0.000 0.931 6 R CA -0.261 55.431 56.100 -0.679 0.000 1.071 6 R CB 0.385 30.160 30.300 -0.874 0.000 1.025 6 R HN 0.261 nan 8.270 nan 0.000 0.495 7 W N 2.875 124.027 121.300 -0.246 0.000 2.291 7 W HA 0.425 5.085 4.660 -0.001 0.000 0.312 7 W C -0.104 176.469 176.519 0.091 0.000 1.061 7 W CA -1.007 56.269 57.345 -0.116 0.000 1.296 7 W CB 0.556 29.896 29.460 -0.200 0.000 1.223 7 W HN -0.085 nan 8.180 nan 0.000 0.421 8 R N 2.069 122.707 120.500 0.229 0.000 2.615 8 R HA 0.408 4.747 4.340 -0.001 0.000 0.270 8 R C 0.698 177.106 176.300 0.179 0.000 1.081 8 R CA -0.710 55.500 56.100 0.184 0.000 1.154 8 R CB 0.801 31.165 30.300 0.105 0.000 1.063 8 R HN 0.435 nan 8.270 nan 0.000 0.519 9 L N 0.000 121.305 121.223 0.137 0.000 2.949 9 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 9 L CA 0.000 54.901 54.840 0.102 0.000 0.813 9 L CB 0.000 42.102 42.059 0.071 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502