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 3egk_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.001 174.990 0.018 0.000 1.270 1 C CA 0.000 59.027 59.018 0.014 0.000 1.963 1 C CB 0.000 27.746 27.740 0.011 0.000 2.134 2 G N 0.757 109.570 108.800 0.020 0.000 2.184 2 G HA2 -0.182 3.781 3.960 0.004 0.000 0.264 2 G HA3 -0.182 3.781 3.960 0.004 0.000 0.264 2 G C -0.321 174.598 174.900 0.031 0.000 0.975 2 G CA 0.591 45.705 45.100 0.022 0.000 0.642 2 G HN 1.357 nan 8.290 nan 0.000 0.536 3 L N 1.193 122.438 121.223 0.036 0.000 2.276 3 L HA 0.508 4.850 4.340 0.004 0.000 0.286 3 L C 0.829 177.737 176.870 0.064 0.000 1.024 3 L CA -0.898 53.970 54.840 0.047 0.000 0.826 3 L CB 1.140 43.222 42.059 0.038 0.000 1.211 3 L HN 0.087 nan 8.230 nan 0.000 0.422 4 R N 3.714 124.273 120.500 0.098 0.000 2.390 4 R HA 0.185 4.527 4.340 0.004 0.000 0.291 4 R C -1.626 174.743 176.300 0.115 0.000 1.070 4 R CA -1.551 54.630 56.100 0.135 0.000 1.014 4 R CB 0.725 31.169 30.300 0.240 0.000 1.007 4 R HN 0.299 nan 8.270 nan 0.000 0.466 5 P HA -0.130 nan 4.420 nan 0.000 0.217 5 P C 0.582 177.866 177.300 -0.027 0.000 1.150 5 P CA 0.927 64.041 63.100 0.023 0.000 0.832 5 P CB 0.284 31.991 31.700 0.013 0.000 0.787 6 L N -3.335 117.855 121.223 -0.055 0.000 2.592 6 L HA 0.189 4.531 4.340 0.004 0.000 0.227 6 L C 1.219 177.704 176.870 -0.641 0.000 1.127 6 L CA 0.951 55.596 54.840 -0.324 0.000 0.884 6 L CB -1.249 40.562 42.059 -0.413 0.000 1.065 6 L HN -0.059 nan 8.230 nan 0.000 0.457 7 F N -1.115 118.837 119.950 0.004 0.000 1.996 7 F HA 0.143 4.670 4.527 0.000 0.000 0.222 7 F C 2.125 177.928 175.800 0.005 0.000 1.203 7 F CA -0.244 57.759 58.000 0.004 0.000 1.296 7 F CB -0.265 38.738 39.000 0.004 0.000 1.782 7 F HN -0.221 nan 8.300 nan 0.000 0.334 8 E N 1.267 121.599 120.200 0.220 0.000 2.070 8 E HA -0.172 4.181 4.350 0.004 0.000 0.197 8 E C 1.781 178.422 176.600 0.069 0.000 1.004 8 E CA 1.527 57.998 56.400 0.117 0.000 0.805 8 E CB -0.291 29.464 29.700 0.091 0.000 0.744 8 E HN 0.148 nan 8.360 nan 0.000 0.451 9 K N 0.511 120.945 120.400 0.057 0.000 2.280 9 K HA -0.090 4.233 4.320 0.004 0.000 0.202 9 K C 1.307 177.913 176.600 0.009 0.000 1.047 9 K CA 0.982 57.285 56.287 0.027 0.000 0.942 9 K CB -0.007 32.505 32.500 0.020 0.000 0.739 9 K HN 0.178 nan 8.250 nan 0.000 0.457 10 K N 0.029 120.428 120.400 -0.001 0.000 2.358 10 K HA 0.093 4.415 4.320 0.004 0.000 0.200 10 K C 0.376 176.974 176.600 -0.003 0.000 1.030 10 K CA 0.045 56.319 56.287 -0.021 0.000 1.097 10 K CB 0.702 33.162 32.500 -0.067 0.000 0.862 10 K HN -0.075 nan 8.250 nan 0.000 0.534 11 S N 0.931 116.646 115.700 0.025 0.000 3.698 11 S HA -0.132 4.341 4.470 0.004 0.000 0.338 11 S C -0.182 174.446 174.600 0.048 0.000 1.089 11 S CA 0.164 58.388 58.200 0.039 0.000 0.991 11 S CB -1.482 61.732 63.200 0.024 0.000 0.909 11 S HN 0.272 nan 8.310 nan 0.000 0.485 12 L N 1.090 122.351 121.223 0.063 0.000 2.334 12 L HA 0.662 5.005 4.340 0.004 0.000 0.275 12 L C 0.513 177.531 176.870 0.246 0.000 1.036 12 L CA -0.626 54.269 54.840 0.092 0.000 0.807 12 L CB 1.438 43.488 42.059 -0.015 0.000 1.231 12 L HN 0.451 nan 8.230 nan 0.000 0.438 13 E N 1.841 122.174 120.200 0.221 0.000 2.518 13 E HA 0.589 4.941 4.350 0.004 0.000 0.248 13 E C -1.406 175.329 176.600 0.226 0.000 1.028 13 E CA -0.299 56.215 56.400 0.190 0.000 0.922 13 E CB 1.485 31.235 29.700 0.083 0.000 1.299 13 E HN 0.479 nan 8.360 nan 0.000 0.457 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758