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 1hr8_1_Q DATA FIRST_RESID 10 DATA SEQUENCE FFKPATRTLC 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.892 175.800 0.153 0.000 0.967 10 F CA 0.000 58.062 58.000 0.104 0.000 1.383 10 F CB 0.000 39.065 39.000 0.109 0.000 1.145 11 F N 2.599 122.640 119.950 0.152 0.000 1.963 11 F HA 0.039 4.566 4.527 0.000 0.000 0.229 11 F C 0.134 175.960 175.800 0.044 0.000 0.616 11 F CA 0.971 59.023 58.000 0.087 0.000 0.832 11 F CB 0.306 39.415 39.000 0.182 0.000 0.796 11 F HN 0.093 nan 8.300 nan 0.000 0.633 12 K N 3.794 124.028 120.400 -0.277 0.000 2.805 12 K HA 0.307 4.627 4.320 0.000 0.000 0.276 12 K C -2.357 174.132 176.600 -0.185 0.000 1.209 12 K CA -0.955 55.242 56.287 -0.150 0.000 1.065 12 K CB 0.651 33.089 32.500 -0.103 0.000 1.363 12 K HN 0.365 nan 8.250 nan 0.000 0.546 13 P HA 0.651 nan 4.420 nan 0.000 0.301 13 P C -1.125 176.158 177.300 -0.028 0.000 1.309 13 P CA -0.904 62.152 63.100 -0.073 0.000 0.782 13 P CB 0.814 32.506 31.700 -0.013 0.000 1.282 14 A N -0.333 122.476 122.820 -0.019 0.000 2.324 14 A HA 0.696 5.016 4.320 0.000 0.000 0.330 14 A C -0.514 177.073 177.584 0.005 0.000 1.165 14 A CA -0.257 51.775 52.037 -0.008 0.000 0.813 14 A CB 0.876 19.868 19.000 -0.014 0.000 1.197 14 A HN 0.622 nan 8.150 nan 0.000 0.484 15 T N 1.669 116.227 114.554 0.008 0.000 3.767 15 T HA 0.457 4.807 4.350 0.000 0.000 0.360 15 T C -1.277 173.429 174.700 0.010 0.000 1.181 15 T CA -0.806 61.301 62.100 0.012 0.000 1.110 15 T CB 0.573 69.454 68.868 0.021 0.000 1.201 15 T HN 0.637 nan 8.240 nan 0.000 0.474 16 R N 3.083 123.588 120.500 0.008 0.000 2.404 16 R HA 0.750 5.090 4.340 0.000 0.000 0.291 16 R C -0.166 176.139 176.300 0.008 0.000 1.025 16 R CA -0.515 55.589 56.100 0.007 0.000 0.991 16 R CB 1.252 31.555 30.300 0.005 0.000 1.053 16 R HN 0.805 nan 8.270 nan 0.000 0.479 17 T N 1.882 116.441 114.554 0.008 0.000 2.893 17 T HA 0.258 4.608 4.350 0.000 0.000 0.293 17 T C 0.269 174.973 174.700 0.007 0.000 1.027 17 T CA -0.690 61.415 62.100 0.008 0.000 0.988 17 T CB 1.875 70.749 68.868 0.010 0.000 1.043 17 T HN 0.374 nan 8.240 nan 0.000 0.461 18 L N 2.775 124.002 121.223 0.006 0.000 2.919 18 L HA 0.282 4.622 4.340 0.000 0.000 0.242 18 L C 1.100 177.973 176.870 0.006 0.000 1.366 18 L CA -0.111 54.733 54.840 0.005 0.000 1.212 18 L CB -1.026 41.036 42.059 0.005 0.000 1.604 18 L HN 0.856 nan 8.230 nan 0.000 0.433 19 C N 0.000 119.304 119.300 0.006 0.000 2.653 19 C HA 0.000 4.460 4.460 0.000 0.000 0.325 19 C CA 0.000 59.022 59.018 0.007 0.000 1.963 19 C CB 0.000 27.744 27.740 0.007 0.000 2.134 19 C HN 0.000 nan 8.230 nan 0.000 0.568