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_H 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 0.001 0.000 0.244 401 G C 0.000 174.884 174.900 -0.027 0.000 0.946 401 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 402 c N -0.378 118.197 118.600 -0.042 0.000 2.401 402 c HA -0.130 4.441 4.570 0.001 0.000 0.276 402 c C 2.862 176.918 174.090 -0.057 0.000 1.233 402 c CA 2.097 58.389 56.329 -0.062 0.000 1.753 402 c CB -1.334 41.117 42.510 -0.098 0.000 2.029 402 c HN 0.690 nan 8.230 nan 0.000 0.478 403 C N 0.800 120.071 119.300 -0.050 0.000 2.472 403 C HA 0.062 4.522 4.460 0.001 0.000 0.278 403 C C 2.718 177.699 174.990 -0.016 0.000 1.447 403 C CA 1.118 60.112 59.018 -0.039 0.000 1.773 403 C CB -1.514 26.204 27.740 -0.037 0.000 1.793 403 C HN 0.759 nan 8.230 nan 0.000 0.544 404 S N -0.475 115.218 115.700 -0.011 0.000 2.524 404 S HA 0.002 4.472 4.470 0.001 0.000 0.216 404 S C 0.328 174.933 174.600 0.008 0.000 0.987 404 S CA 0.300 58.500 58.200 -0.000 0.000 0.909 404 S CB -0.106 63.093 63.200 -0.002 0.000 0.781 404 S HN 0.648 nan 8.310 nan 0.000 0.521 405 D N 1.944 122.349 120.400 0.007 0.000 2.274 405 D HA 0.224 4.864 4.640 0.001 0.000 0.239 405 D C -1.877 174.449 176.300 0.044 0.000 1.104 405 D CA -2.254 51.758 54.000 0.020 0.000 0.840 405 D CB 1.750 42.557 40.800 0.012 0.000 1.100 405 D HN -0.031 nan 8.370 nan 0.000 0.477 406 P HA -0.085 nan 4.420 nan 0.000 0.220 406 P C 0.980 178.366 177.300 0.143 0.000 1.148 406 P CA 0.790 63.942 63.100 0.086 0.000 0.803 406 P CB 0.380 32.117 31.700 0.061 0.000 0.782 407 R N -1.498 119.080 120.500 0.130 0.000 2.189 407 R HA 0.008 4.348 4.340 0.001 0.000 0.218 407 R C 2.201 178.680 176.300 0.299 0.000 1.074 407 R CA 0.935 57.148 56.100 0.188 0.000 0.991 407 R CB -0.654 29.719 30.300 0.121 0.000 0.883 407 R HN 0.268 nan 8.270 nan 0.000 0.457 408 c N -1.206 117.479 118.600 0.140 0.000 3.123 408 c HA 0.390 4.960 4.570 0.001 0.000 0.399 408 c C 2.548 176.466 174.090 -0.286 0.000 1.320 408 c CA 0.197 56.471 56.329 -0.091 0.000 1.949 408 c CB -0.044 42.412 42.510 -0.090 0.000 2.692 408 c HN 0.504 nan 8.230 nan 0.000 0.623 409 A N 1.897 124.686 122.820 -0.051 0.000 2.024 409 A HA -0.171 4.150 4.320 0.001 0.000 0.220 409 A C 2.026 179.582 177.584 -0.046 0.000 1.164 409 A CA 1.625 53.632 52.037 -0.050 0.000 0.643 409 A CB -1.033 17.984 19.000 0.029 0.000 0.806 409 A HN 0.939 nan 8.150 nan 0.000 0.451 410 W N 0.747 122.047 121.300 -0.000 0.000 2.424 410 W HA -0.043 4.617 4.660 -0.000 0.000 0.264 410 W C 0.595 177.114 176.519 -0.000 0.000 1.229 410 W CA 0.378 57.723 57.345 -0.000 0.000 1.208 410 W CB -0.618 28.842 29.460 -0.000 0.000 1.127 410 W HN 0.197 nan 8.180 nan 0.000 0.588 411 R N 0.000 120.026 120.500 -0.791 0.000 0.000 411 R HA 0.000 4.340 4.340 0.001 0.000 0.000 411 R CA 0.000 55.657 56.100 -0.739 0.000 0.000 411 R CB 0.000 29.746 30.300 -0.924 0.000 0.000 411 R HN 0.000 nan 8.270 nan 0.000 0.000