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 3cyy_1_C DATA FIRST_RESID 1 DATA SEQUENCE RPRPDDLEI 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 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 P HA 0.153 4.573 4.420 -0.000 0.000 0.262 2 P C -0.734 176.566 177.300 -0.000 0.000 1.199 2 P CA 0.049 63.149 63.100 -0.000 0.000 0.763 2 P CB 0.537 32.237 31.700 -0.000 0.000 0.790 3 R N 4.469 124.969 120.500 -0.000 0.000 2.668 3 R HA 0.297 4.637 4.340 -0.000 0.000 0.279 3 R C -1.596 174.704 176.300 -0.000 0.000 0.976 3 R CA -1.744 54.356 56.100 -0.000 0.000 0.978 3 R CB 0.591 30.891 30.300 -0.000 0.000 1.133 3 R HN 0.248 8.518 8.270 -0.000 0.000 0.484 4 P HA -0.146 4.274 4.420 -0.000 0.000 0.220 4 P C 0.114 177.414 177.300 -0.000 0.000 1.148 4 P CA 1.151 64.251 63.100 -0.000 0.000 0.803 4 P CB 0.194 31.894 31.700 -0.000 0.000 0.782 5 D N -2.451 117.949 120.400 -0.000 0.000 2.339 5 D HA -0.010 4.630 4.640 -0.000 0.000 0.217 5 D C 0.108 176.408 176.300 -0.000 0.000 1.050 5 D CA -0.043 53.957 54.000 -0.000 0.000 0.856 5 D CB -0.872 39.928 40.800 -0.000 0.000 0.922 5 D HN 0.035 8.405 8.370 -0.000 0.000 0.518 6 D N 0.703 121.103 120.400 -0.000 0.000 2.419 6 D HA 0.075 4.715 4.640 -0.000 0.000 0.236 6 D C -0.090 176.210 176.300 -0.000 0.000 1.165 6 D CA -0.226 53.774 54.000 -0.000 0.000 0.882 6 D CB 0.960 41.760 40.800 -0.000 0.000 1.201 6 D HN 0.095 8.465 8.370 -0.000 0.000 0.443 7 L N 1.819 123.042 121.223 -0.000 0.000 2.259 7 L HA 0.224 4.564 4.340 -0.000 0.000 0.288 7 L C -0.343 176.527 176.870 -0.000 0.000 1.051 7 L CA -0.129 54.711 54.840 -0.000 0.000 0.824 7 L CB 0.515 42.574 42.059 -0.000 0.000 1.206 7 L HN 0.198 8.428 8.230 -0.000 0.000 0.429 8 E N 6.591 126.791 120.200 -0.000 0.000 2.134 8 E HA 0.507 4.857 4.350 -0.000 0.000 0.278 8 E C -0.620 175.980 176.600 -0.000 0.000 0.959 8 E CA -0.347 56.053 56.400 -0.000 0.000 0.783 8 E CB 1.512 31.212 29.700 -0.000 0.000 1.095 8 E HN 0.697 9.057 8.360 -0.000 0.000 0.399 9 I N 0.000 120.570 120.570 -0.000 0.000 2.984 9 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 9 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 9 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 9 I HN 0.000 8.210 8.210 -0.000 0.000 0.494