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 2byp_1_I DATA FIRST_RESID 401 DATA SEQUENCE GcCSDPRcAW R 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 401 G HA2 0.000 nan 3.960 nan 0.000 0.244 401 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 401 G C 0.000 174.886 174.900 -0.023 0.000 0.946 401 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 402 c N -0.498 118.080 118.600 -0.037 0.000 2.401 402 c HA -0.111 4.459 4.570 0.000 0.000 0.276 402 c C 2.843 176.903 174.090 -0.049 0.000 1.233 402 c CA 2.081 58.377 56.329 -0.055 0.000 1.753 402 c CB -1.368 41.088 42.510 -0.089 0.000 2.029 402 c HN 0.663 nan 8.230 nan 0.000 0.478 403 C N 0.649 119.923 119.300 -0.042 0.000 2.500 403 C HA 0.076 4.536 4.460 0.000 0.000 0.273 403 C C 2.707 177.691 174.990 -0.011 0.000 1.428 403 C CA 1.112 60.110 59.018 -0.033 0.000 1.766 403 C CB -1.359 26.361 27.740 -0.033 0.000 1.817 403 C HN 0.758 nan 8.230 nan 0.000 0.543 404 S N -0.553 115.143 115.700 -0.007 0.000 2.517 404 S HA 0.009 4.480 4.470 0.000 0.000 0.214 404 S C 0.297 174.904 174.600 0.012 0.000 0.991 404 S CA 0.204 58.406 58.200 0.003 0.000 0.906 404 S CB -0.110 63.091 63.200 0.001 0.000 0.789 404 S HN 0.628 nan 8.310 nan 0.000 0.513 405 D N 2.506 122.912 120.400 0.011 0.000 2.313 405 D HA 0.185 4.825 4.640 0.000 0.000 0.239 405 D C -1.750 174.578 176.300 0.047 0.000 1.142 405 D CA -2.124 51.890 54.000 0.023 0.000 0.847 405 D CB 1.663 42.472 40.800 0.016 0.000 1.082 405 D HN 0.015 nan 8.370 nan 0.000 0.480 406 P HA -0.100 nan 4.420 nan 0.000 0.221 406 P C 0.912 178.291 177.300 0.132 0.000 1.145 406 P CA 0.717 63.865 63.100 0.081 0.000 0.795 406 P CB 0.427 32.161 31.700 0.056 0.000 0.775 407 R N -1.563 119.012 120.500 0.126 0.000 2.240 407 R HA 0.053 4.393 4.340 0.000 0.000 0.203 407 R C 2.252 178.731 176.300 0.299 0.000 1.011 407 R CA 0.696 56.906 56.100 0.182 0.000 1.007 407 R CB -0.566 29.805 30.300 0.119 0.000 0.911 407 R HN 0.257 nan 8.270 nan 0.000 0.468 408 c N -1.016 117.679 118.600 0.158 0.000 2.937 408 c HA 0.375 4.945 4.570 0.000 0.000 0.426 408 c C 2.573 176.544 174.090 -0.199 0.000 1.321 408 c CA 0.270 56.577 56.329 -0.037 0.000 2.082 408 c CB -0.072 42.402 42.510 -0.060 0.000 2.834 408 c HN 0.510 nan 8.230 nan 0.000 0.593 409 A N 1.958 124.770 122.820 -0.014 0.000 2.076 409 A HA -0.184 4.136 4.320 0.000 0.000 0.220 409 A C 2.033 179.612 177.584 -0.008 0.000 1.160 409 A CA 1.633 53.656 52.037 -0.023 0.000 0.653 409 A CB -1.044 17.980 19.000 0.039 0.000 0.801 409 A HN 0.941 nan 8.150 nan 0.000 0.455 410 W N 0.796 122.096 121.300 -0.000 0.000 2.387 410 W HA -0.069 4.591 4.660 -0.000 0.000 0.272 410 W C 0.639 177.158 176.519 -0.000 0.000 1.224 410 W CA 0.506 57.851 57.345 -0.000 0.000 1.210 410 W CB -0.633 28.827 29.460 -0.000 0.000 1.125 410 W HN 0.203 nan 8.180 nan 0.000 0.572 411 R N 0.000 120.043 120.500 -0.761 0.000 0.000 411 R HA 0.000 4.340 4.340 0.000 0.000 0.000 411 R CA 0.000 55.674 56.100 -0.710 0.000 0.000 411 R CB 0.000 29.768 30.300 -0.887 0.000 0.000 411 R HN 0.000 nan 8.270 nan 0.000 0.000