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 2pv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKG 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 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.742 27.740 0.004 0.000 2.134 2 G N 0.508 109.312 108.800 0.006 0.000 2.155 2 G HA2 -0.178 3.782 3.960 0.001 0.000 0.257 2 G HA3 -0.178 3.782 3.960 0.001 0.000 0.257 2 G C -0.426 174.481 174.900 0.011 0.000 0.983 2 G CA 0.692 45.794 45.100 0.004 0.000 0.676 2 G HN 1.401 nan 8.290 nan 0.000 0.528 3 L N 0.495 121.730 121.223 0.019 0.000 2.388 3 L HA 0.454 4.794 4.340 0.001 0.000 0.267 3 L C 0.628 177.527 176.870 0.048 0.000 0.995 3 L CA -0.952 53.908 54.840 0.032 0.000 0.864 3 L CB 1.345 43.421 42.059 0.029 0.000 1.216 3 L HN 0.093 nan 8.230 nan 0.000 0.430 4 R N 3.316 123.860 120.500 0.072 0.000 2.442 4 R HA 0.154 4.494 4.340 0.001 0.000 0.291 4 R C -1.608 174.773 176.300 0.135 0.000 1.069 4 R CA -1.483 54.685 56.100 0.114 0.000 1.022 4 R CB 0.624 31.018 30.300 0.156 0.000 0.976 4 R HN 0.277 nan 8.270 nan 0.000 0.443 5 P HA -0.149 nan 4.420 nan 0.000 0.216 5 P C 0.479 177.803 177.300 0.040 0.000 1.150 5 P CA 1.232 64.369 63.100 0.060 0.000 0.837 5 P CB 0.250 31.976 31.700 0.043 0.000 0.786 6 L N -3.424 117.845 121.223 0.077 0.000 2.629 6 L HA 0.185 4.526 4.340 0.001 0.000 0.230 6 L C 0.837 177.407 176.870 -0.500 0.000 1.151 6 L CA 0.370 55.124 54.840 -0.143 0.000 0.924 6 L CB -0.309 41.662 42.059 -0.146 0.000 1.137 6 L HN -0.001 nan 8.230 nan 0.000 0.457 7 F N -1.384 118.566 119.950 -0.000 0.000 1.879 7 F HA 0.103 4.630 4.527 -0.000 0.000 0.225 7 F C 1.988 177.788 175.800 -0.000 0.000 1.249 7 F CA -0.363 57.637 58.000 -0.000 0.000 1.298 7 F CB 0.016 39.016 39.000 -0.000 0.000 1.910 7 F HN -0.281 nan 8.300 nan 0.000 0.214 8 E N 1.620 121.955 120.200 0.224 0.000 2.026 8 E HA -0.197 4.153 4.350 0.001 0.000 0.206 8 E C 1.841 178.480 176.600 0.066 0.000 1.028 8 E CA 1.840 58.308 56.400 0.113 0.000 0.845 8 E CB -0.331 29.420 29.700 0.085 0.000 0.772 8 E HN 0.100 nan 8.360 nan 0.000 0.462 9 K N 0.542 120.975 120.400 0.055 0.000 2.127 9 K HA -0.187 4.134 4.320 0.001 0.000 0.208 9 K C 1.761 178.368 176.600 0.011 0.000 1.047 9 K CA 1.322 57.626 56.287 0.028 0.000 0.927 9 K CB -0.222 32.291 32.500 0.023 0.000 0.716 9 K HN 0.139 nan 8.250 nan 0.000 0.450 10 K N 0.369 120.769 120.400 0.001 0.000 2.404 10 K HA 0.076 4.397 4.320 0.001 0.000 0.194 10 K C -0.037 176.554 176.600 -0.015 0.000 1.023 10 K CA 0.071 56.342 56.287 -0.027 0.000 1.094 10 K CB 0.363 32.814 32.500 -0.082 0.000 0.841 10 K HN -0.015 nan 8.250 nan 0.000 0.523 11 S N 0.699 116.409 115.700 0.016 0.000 3.698 11 S HA -0.137 4.334 4.470 0.001 0.000 0.338 11 S C -0.588 174.028 174.600 0.027 0.000 1.089 11 S CA 0.365 58.579 58.200 0.025 0.000 0.991 11 S CB -0.994 62.213 63.200 0.011 0.000 0.909 11 S HN 0.125 nan 8.310 nan 0.000 0.485 12 L N 1.255 122.504 121.223 0.043 0.000 2.333 12 L HA 0.546 4.886 4.340 0.001 0.000 0.280 12 L C 0.553 177.559 176.870 0.226 0.000 1.004 12 L CA -0.179 54.692 54.840 0.052 0.000 0.820 12 L CB 1.383 43.375 42.059 -0.110 0.000 1.247 12 L HN 0.098 nan 8.230 nan 0.000 0.416 13 K N 0.893 121.410 120.400 0.195 0.000 2.362 13 K HA 0.632 4.952 4.320 0.001 0.000 0.245 13 K C 0.562 177.347 176.600 0.308 0.000 1.040 13 K CA -0.641 55.772 56.287 0.211 0.000 0.961 13 K CB 0.412 32.971 32.500 0.100 0.000 1.252 13 K HN 0.707 nan 8.250 nan 0.000 0.503 14 G N 0.000 108.799 108.800 -0.001 0.000 5.446 14 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 14 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925