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 2zhf_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.900 109.708 108.800 0.015 0.000 2.184 2 G HA2 -0.185 3.777 3.960 0.004 0.000 0.264 2 G HA3 -0.185 3.777 3.960 0.004 0.000 0.264 2 G C -0.355 174.559 174.900 0.022 0.000 0.975 2 G CA 0.662 45.770 45.100 0.015 0.000 0.642 2 G HN 1.401 nan 8.290 nan 0.000 0.536 3 L N 1.062 122.301 121.223 0.028 0.000 2.294 3 L HA 0.511 4.853 4.340 0.004 0.000 0.283 3 L C 0.744 177.646 176.870 0.053 0.000 1.015 3 L CA -0.922 53.942 54.840 0.039 0.000 0.831 3 L CB 1.291 43.368 42.059 0.030 0.000 1.217 3 L HN 0.076 nan 8.230 nan 0.000 0.420 4 R N 3.723 124.273 120.500 0.084 0.000 2.347 4 R HA 0.171 4.513 4.340 0.004 0.000 0.304 4 R C -1.647 174.709 176.300 0.093 0.000 1.072 4 R CA -1.573 54.595 56.100 0.114 0.000 0.980 4 R CB 0.629 31.055 30.300 0.210 0.000 0.986 4 R HN 0.295 nan 8.270 nan 0.000 0.448 5 P HA -0.199 nan 4.420 nan 0.000 0.216 5 P C 0.660 177.942 177.300 -0.031 0.000 1.154 5 P CA 1.130 64.237 63.100 0.012 0.000 0.865 5 P CB 0.249 31.952 31.700 0.006 0.000 0.789 6 L N -3.771 117.425 121.223 -0.045 0.000 2.592 6 L HA 0.180 4.522 4.340 0.004 0.000 0.227 6 L C 1.154 177.661 176.870 -0.605 0.000 1.127 6 L CA 1.060 55.723 54.840 -0.295 0.000 0.884 6 L CB -0.909 40.955 42.059 -0.324 0.000 1.065 6 L HN -0.071 nan 8.230 nan 0.000 0.457 7 F N -1.491 118.459 119.950 -0.000 0.000 1.939 7 F HA 0.125 4.652 4.527 -0.000 0.000 0.225 7 F C 2.076 177.876 175.800 -0.000 0.000 1.213 7 F CA -0.189 57.811 58.000 -0.000 0.000 1.303 7 F CB -0.163 38.837 39.000 -0.000 0.000 1.808 7 F HN -0.231 nan 8.300 nan 0.000 0.329 8 E N 0.953 121.276 120.200 0.205 0.000 2.097 8 E HA -0.197 4.155 4.350 0.004 0.000 0.196 8 E C 1.711 178.347 176.600 0.059 0.000 1.000 8 E CA 1.560 58.023 56.400 0.105 0.000 0.804 8 E CB -0.224 29.522 29.700 0.078 0.000 0.740 8 E HN 0.207 nan 8.360 nan 0.000 0.454 9 K N 0.009 120.436 120.400 0.045 0.000 2.365 9 K HA -0.006 4.316 4.320 0.004 0.000 0.199 9 K C 1.287 177.887 176.600 0.001 0.000 1.045 9 K CA 0.810 57.108 56.287 0.018 0.000 0.962 9 K CB 0.188 32.695 32.500 0.011 0.000 0.759 9 K HN -0.054 nan 8.250 nan 0.000 0.469 10 K N -0.520 119.874 120.400 -0.010 0.000 2.358 10 K HA 0.123 4.446 4.320 0.004 0.000 0.197 10 K C 0.137 176.731 176.600 -0.010 0.000 1.025 10 K CA 0.051 56.321 56.287 -0.029 0.000 1.104 10 K CB 0.880 33.333 32.500 -0.079 0.000 0.855 10 K HN -0.094 nan 8.250 nan 0.000 0.531 11 S N 1.097 116.807 115.700 0.017 0.000 3.641 11 S HA -0.148 4.325 4.470 0.004 0.000 0.346 11 S C -0.158 174.468 174.600 0.044 0.000 1.074 11 S CA 0.257 58.477 58.200 0.033 0.000 1.026 11 S CB -1.277 61.935 63.200 0.020 0.000 0.908 11 S HN 0.246 nan 8.310 nan 0.000 0.479 12 L N 0.941 122.201 121.223 0.062 0.000 2.334 12 L HA 0.611 4.953 4.340 0.004 0.000 0.275 12 L C 0.805 177.837 176.870 0.270 0.000 1.036 12 L CA -0.777 54.127 54.840 0.106 0.000 0.807 12 L CB 1.365 43.420 42.059 -0.008 0.000 1.231 12 L HN 0.307 nan 8.230 nan 0.000 0.438 13 E N 1.154 121.495 120.200 0.235 0.000 2.601 13 E HA 0.533 4.886 4.350 0.004 0.000 0.250 13 E C -0.229 176.502 176.600 0.217 0.000 1.099 13 E CA -1.044 55.471 56.400 0.192 0.000 0.968 13 E CB 1.588 31.335 29.700 0.078 0.000 1.290 13 E HN 0.362 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494