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_F 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 0.000 174.888 174.900 -0.020 0.000 0.946 401 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 402 c N -0.159 118.421 118.600 -0.034 0.000 2.385 402 c HA -0.129 4.441 4.570 -0.000 0.000 0.275 402 c C 2.935 177.000 174.090 -0.042 0.000 1.207 402 c CA 2.319 58.620 56.329 -0.048 0.000 1.760 402 c CB -1.464 40.998 42.510 -0.080 0.000 2.051 402 c HN 0.646 nan 8.230 nan 0.000 0.467 403 C N 1.118 120.394 119.300 -0.040 0.000 2.466 403 C HA 0.029 4.489 4.460 -0.000 0.000 0.283 403 C C 2.737 177.723 174.990 -0.007 0.000 1.472 403 C CA 1.237 60.238 59.018 -0.028 0.000 1.765 403 C CB -1.695 26.028 27.740 -0.029 0.000 1.724 403 C HN 0.775 nan 8.230 nan 0.000 0.560 404 S N -0.614 115.084 115.700 -0.004 0.000 2.503 404 S HA -0.008 4.462 4.470 -0.000 0.000 0.217 404 S C 0.417 175.026 174.600 0.014 0.000 0.999 404 S CA 0.306 58.510 58.200 0.005 0.000 0.914 404 S CB -0.116 63.086 63.200 0.002 0.000 0.782 404 S HN 0.648 nan 8.310 nan 0.000 0.520 405 D N 2.089 122.497 120.400 0.015 0.000 2.280 405 D HA 0.193 4.833 4.640 -0.000 0.000 0.243 405 D C -1.858 174.474 176.300 0.054 0.000 1.129 405 D CA -2.139 51.878 54.000 0.028 0.000 0.848 405 D CB 1.699 42.511 40.800 0.021 0.000 1.107 405 D HN -0.007 nan 8.370 nan 0.000 0.471 406 P HA -0.076 nan 4.420 nan 0.000 0.222 406 P C 0.979 178.367 177.300 0.146 0.000 1.147 406 P CA 0.770 63.923 63.100 0.090 0.000 0.790 406 P CB 0.387 32.124 31.700 0.061 0.000 0.780 407 R N -1.491 119.091 120.500 0.136 0.000 2.189 407 R HA 0.009 4.349 4.340 -0.000 0.000 0.218 407 R C 2.301 178.794 176.300 0.323 0.000 1.074 407 R CA 0.910 57.128 56.100 0.196 0.000 0.991 407 R CB -0.739 29.636 30.300 0.125 0.000 0.883 407 R HN 0.263 nan 8.270 nan 0.000 0.457 408 c N -0.888 117.811 118.600 0.166 0.000 2.628 408 c HA 0.364 4.934 4.570 -0.000 0.000 0.393 408 c C 2.675 176.641 174.090 -0.206 0.000 1.328 408 c CA 0.317 56.619 56.329 -0.045 0.000 2.079 408 c CB -0.237 42.235 42.510 -0.062 0.000 2.663 408 c HN 0.519 nan 8.230 nan 0.000 0.557 409 A N 2.015 124.832 122.820 -0.005 0.000 1.986 409 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 409 A C 2.047 179.624 177.584 -0.012 0.000 1.171 409 A CA 1.780 53.808 52.037 -0.015 0.000 0.640 409 A CB -1.134 17.897 19.000 0.051 0.000 0.811 409 A HN 0.947 nan 8.150 nan 0.000 0.451 410 W N 0.586 121.886 121.300 -0.000 0.000 2.480 410 W HA -0.019 4.641 4.660 -0.000 0.000 0.257 410 W C 0.626 177.145 176.519 -0.000 0.000 1.235 410 W CA 0.357 57.702 57.345 -0.000 0.000 1.218 410 W CB -0.617 28.843 29.460 -0.000 0.000 1.131 410 W HN 0.200 nan 8.180 nan 0.000 0.606 411 R N 0.000 120.054 120.500 -0.743 0.000 0.000 411 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 411 R CA 0.000 55.697 56.100 -0.672 0.000 0.000 411 R CB 0.000 29.797 30.300 -0.839 0.000 0.000 411 R HN 0.000 nan 8.270 nan 0.000 0.000