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 3ocb_1_D DATA FIRST_RESID 1 DATA SEQUENCE GRPRTTSFAE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 R N -0.100 120.403 120.500 0.004 0.000 2.615 2 R HA 0.620 4.960 4.340 -0.000 0.000 0.270 2 R C -2.266 174.037 176.300 0.005 0.000 1.081 2 R CA -0.683 55.420 56.100 0.005 0.000 1.154 2 R CB -0.448 29.856 30.300 0.006 0.000 1.063 2 R HN 0.294 nan 8.270 nan 0.000 0.519 3 P HA 0.115 nan 4.420 nan 0.000 0.274 3 P C -0.900 176.405 177.300 0.008 0.000 1.231 3 P CA -0.663 62.440 63.100 0.006 0.000 0.790 3 P CB 0.588 32.290 31.700 0.004 0.000 0.951 4 R N 0.883 121.388 120.500 0.009 0.000 2.640 4 R HA 0.215 4.555 4.340 -0.000 0.000 0.270 4 R C 0.002 176.312 176.300 0.016 0.000 1.024 4 R CA 0.320 56.427 56.100 0.012 0.000 1.085 4 R CB 0.040 30.347 30.300 0.011 0.000 0.963 4 R HN 0.666 nan 8.270 nan 0.000 0.426 5 T N 0.194 114.761 114.554 0.022 0.000 2.925 5 T HA 0.441 4.791 4.350 -0.000 0.000 0.285 5 T C -0.496 174.228 174.700 0.041 0.000 1.021 5 T CA -0.885 61.233 62.100 0.032 0.000 1.042 5 T CB 1.861 70.752 68.868 0.038 0.000 1.037 5 T HN 0.549 nan 8.240 nan 0.000 0.481 6 T N 1.237 115.825 114.554 0.057 0.000 2.786 6 T HA 0.519 4.869 4.350 -0.000 0.000 0.283 6 T C 0.137 174.914 174.700 0.127 0.000 0.992 6 T CA -0.824 61.318 62.100 0.071 0.000 0.954 6 T CB 1.115 70.017 68.868 0.057 0.000 0.934 6 T HN 0.633 nan 8.240 nan 0.000 0.440 7 S N 2.806 118.569 115.700 0.104 0.000 2.572 7 S HA 0.576 5.046 4.470 -0.000 0.000 0.279 7 S C -0.244 174.464 174.600 0.179 0.000 1.341 7 S CA -0.560 57.704 58.200 0.106 0.000 1.043 7 S CB -0.208 63.005 63.200 0.022 0.000 0.887 7 S HN 0.716 nan 8.310 nan 0.000 0.516 8 F N -0.791 119.159 119.950 -0.000 0.000 2.662 8 F HA 0.873 5.400 4.527 -0.000 0.000 0.312 8 F C -0.926 174.874 175.800 -0.000 0.000 1.113 8 F CA -1.342 56.658 58.000 -0.000 0.000 0.951 8 F CB 1.070 40.070 39.000 -0.000 0.000 1.344 8 F HN 0.601 nan 8.300 nan 0.000 0.462 9 A N 1.986 124.817 122.820 0.018 0.000 2.465 9 A HA 0.720 5.040 4.320 -0.000 0.000 0.292 9 A C -1.344 176.324 177.584 0.140 0.000 1.041 9 A CA -0.340 51.651 52.037 -0.075 0.000 0.718 9 A CB 1.390 20.334 19.000 -0.094 0.000 1.266 9 A HN 1.091 nan 8.150 nan 0.000 0.403 10 E N 0.000 120.301 120.200 0.168 0.000 2.725 10 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 10 E CA 0.000 56.485 56.400 0.142 0.000 0.976 10 E CB 0.000 29.805 29.700 0.175 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440