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 2jdl_1_C DATA FIRST_RESID 2 DATA SEQUENCE DDDMGFGLFD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.328 176.300 0.047 0.000 2.045 2 D CA 0.000 54.024 54.000 0.040 0.000 0.868 2 D CB 0.000 40.816 40.800 0.026 0.000 0.688 3 D N 1.077 121.496 120.400 0.032 0.000 4.630 3 D HA 0.236 4.876 4.640 -0.001 0.000 0.339 3 D C -0.737 175.561 176.300 -0.003 0.000 1.710 3 D CA -0.097 53.916 54.000 0.021 0.000 0.986 3 D CB 0.266 41.088 40.800 0.037 0.000 1.495 3 D HN 0.159 nan 8.370 nan 0.000 0.670 4 D N -0.618 119.763 120.400 -0.031 0.000 2.500 4 D HA 0.196 4.836 4.640 -0.001 0.000 0.217 4 D C 1.005 177.237 176.300 -0.114 0.000 1.159 4 D CA 0.044 54.016 54.000 -0.047 0.000 0.828 4 D CB 0.669 41.445 40.800 -0.040 0.000 1.039 4 D HN 0.131 nan 8.370 nan 0.000 0.512 5 M N -0.366 119.116 119.600 -0.197 0.000 2.541 5 M HA 0.205 4.685 4.480 -0.001 0.000 0.252 5 M C 1.205 177.195 176.300 -0.516 0.000 1.125 5 M CA 0.451 55.443 55.300 -0.514 0.000 1.091 5 M CB -0.668 31.436 32.600 -0.826 0.000 1.420 5 M HN 0.153 nan 8.290 nan 0.000 0.486 6 G N 1.441 110.154 108.800 -0.146 0.000 2.321 6 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.287 6 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.287 6 G C -0.029 174.971 174.900 0.165 0.000 1.018 6 G CA -0.051 45.113 45.100 0.107 0.000 0.855 6 G HN 0.458 nan 8.290 nan 0.000 0.507 7 F N 0.141 120.174 119.950 0.138 0.000 2.571 7 F HA 0.362 4.889 4.527 -0.000 0.000 0.384 7 F C 1.735 177.586 175.800 0.085 0.000 1.058 7 F CA 1.138 59.203 58.000 0.109 0.000 1.200 7 F CB 0.911 39.949 39.000 0.062 0.000 1.077 7 F HN 0.536 nan 8.300 nan 0.000 0.558 8 G N 3.781 112.766 108.800 0.308 0.000 2.143 8 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.248 8 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.248 8 G C 0.329 175.262 174.900 0.056 0.000 0.991 8 G CA 0.150 45.344 45.100 0.157 0.000 0.689 8 G HN 0.658 nan 8.290 nan 0.000 0.522 9 L N -1.676 119.549 121.223 0.004 0.000 2.857 9 L HA 0.513 4.852 4.340 -0.001 0.000 0.249 9 L C 1.426 177.857 176.870 -0.732 0.000 1.172 9 L CA -0.271 54.361 54.840 -0.346 0.000 0.980 9 L CB -0.035 41.733 42.059 -0.485 0.000 1.299 9 L HN 0.213 nan 8.230 nan 0.000 0.535 10 F N -0.704 119.261 119.950 0.026 0.000 1.997 10 F HA 0.211 4.738 4.527 -0.000 0.000 0.217 10 F C 1.026 176.839 175.800 0.023 0.000 1.228 10 F CA -0.713 57.298 58.000 0.018 0.000 1.297 10 F CB -0.336 38.672 39.000 0.013 0.000 1.821 10 F HN -0.061 nan 8.300 nan 0.000 0.270 11 D N 0.000 120.541 120.400 0.236 0.000 6.856 11 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 11 D CA 0.000 54.078 54.000 0.130 0.000 0.868 11 D CB 0.000 40.865 40.800 0.108 0.000 0.688 11 D HN 0.000 nan 8.370 nan 0.000 0.683