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_G 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 3.960 3.960 -0.000 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 -0.514 118.063 118.600 -0.038 0.000 2.413 402 c HA -0.064 4.506 4.570 -0.000 0.000 0.276 402 c C 2.869 176.927 174.090 -0.053 0.000 1.248 402 c CA 2.089 58.385 56.329 -0.055 0.000 1.742 402 c CB -1.410 41.047 42.510 -0.088 0.000 2.017 402 c HN 0.660 8.890 8.230 -0.000 0.000 0.481 403 C N 0.923 120.195 119.300 -0.047 0.000 2.472 403 C HA 0.042 4.502 4.460 -0.000 0.000 0.278 403 C C 2.768 177.749 174.990 -0.014 0.000 1.447 403 C CA 1.273 60.269 59.018 -0.037 0.000 1.773 403 C CB -1.482 26.236 27.740 -0.036 0.000 1.793 403 C HN 0.766 8.996 8.230 -0.000 0.000 0.544 404 S N -0.631 115.063 115.700 -0.010 0.000 2.517 404 S HA 0.006 4.476 4.470 -0.000 0.000 0.214 404 S C 0.320 174.926 174.600 0.010 0.000 0.991 404 S CA 0.202 58.402 58.200 0.001 0.000 0.906 404 S CB -0.120 63.080 63.200 -0.000 0.000 0.789 404 S HN 0.635 8.945 8.310 -0.000 0.000 0.513 405 D N 2.433 122.838 120.400 0.009 0.000 2.313 405 D HA 0.189 4.829 4.640 -0.000 0.000 0.239 405 D C -1.787 174.541 176.300 0.047 0.000 1.142 405 D CA -2.150 51.863 54.000 0.023 0.000 0.847 405 D CB 1.663 42.472 40.800 0.015 0.000 1.082 405 D HN 0.018 8.388 8.370 -0.000 0.000 0.480 406 P HA -0.066 4.354 4.420 -0.000 0.000 0.225 406 P C 0.857 178.243 177.300 0.142 0.000 1.148 406 P CA 0.633 63.785 63.100 0.087 0.000 0.779 406 P CB 0.407 32.144 31.700 0.061 0.000 0.780 407 R N -1.424 119.155 120.500 0.131 0.000 2.236 407 R HA 0.056 4.396 4.340 -0.000 0.000 0.208 407 R C 2.179 178.661 176.300 0.303 0.000 1.036 407 R CA 0.741 56.955 56.100 0.190 0.000 1.001 407 R CB -0.633 29.741 30.300 0.123 0.000 0.896 407 R HN 0.251 8.521 8.270 -0.000 0.000 0.464 408 c N -0.926 117.764 118.600 0.149 0.000 3.123 408 c HA 0.398 4.968 4.570 -0.000 0.000 0.399 408 c C 2.524 176.468 174.090 -0.244 0.000 1.320 408 c CA 0.175 56.465 56.329 -0.065 0.000 1.949 408 c CB -0.044 42.421 42.510 -0.075 0.000 2.692 408 c HN 0.514 8.744 8.230 -0.000 0.000 0.623 409 A N 1.861 124.661 122.820 -0.034 0.000 2.024 409 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 409 A C 2.033 179.590 177.584 -0.045 0.000 1.164 409 A CA 1.581 53.592 52.037 -0.043 0.000 0.643 409 A CB -1.019 18.000 19.000 0.032 0.000 0.806 409 A HN 0.935 9.085 8.150 -0.000 0.000 0.451 410 W N 0.813 122.113 121.300 -0.000 0.000 2.424 410 W HA -0.068 4.592 4.660 -0.000 0.000 0.264 410 W C 0.621 177.140 176.519 -0.000 0.000 1.229 410 W CA 0.445 57.790 57.345 -0.000 0.000 1.208 410 W CB -0.647 28.813 29.460 -0.000 0.000 1.127 410 W HN 0.196 8.376 8.180 -0.000 0.000 0.588 411 R N 0.000 120.041 120.500 -0.765 0.000 0.000 411 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 411 R CA 0.000 55.676 56.100 -0.707 0.000 0.000 411 R CB 0.000 29.794 30.300 -0.843 0.000 0.000 411 R HN 0.000 8.270 8.270 -0.000 0.000 0.000