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 2od8_1_B DATA FIRST_RESID 35 DATA SEQUENCE KPKQATLARF F 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 35 K HA 0.000 nan 4.320 nan 0.000 0.191 35 K C 0.000 176.606 176.600 0.009 0.000 0.988 35 K CA 0.000 56.292 56.287 0.008 0.000 0.838 35 K CB 0.000 32.505 32.500 0.008 0.000 1.064 36 P HA 0.236 nan 4.420 nan 0.000 0.275 36 P C -1.032 176.277 177.300 0.016 0.000 1.228 36 P CA -0.593 62.515 63.100 0.014 0.000 0.786 36 P CB 0.719 32.429 31.700 0.017 0.000 0.927 37 K N 1.329 121.739 120.400 0.016 0.000 2.118 37 K HA 0.174 4.494 4.320 -0.000 0.000 0.264 37 K C -0.029 176.585 176.600 0.024 0.000 1.000 37 K CA -0.676 55.621 56.287 0.017 0.000 0.929 37 K CB 0.727 33.235 32.500 0.014 0.000 1.021 37 K HN 0.352 nan 8.250 nan 0.000 0.463 38 Q N 2.023 121.838 119.800 0.026 0.000 2.286 38 Q HA 0.233 4.573 4.340 -0.000 0.000 0.267 38 Q C -1.265 174.760 176.000 0.041 0.000 1.028 38 Q CA 0.086 55.910 55.803 0.035 0.000 0.901 38 Q CB 1.089 29.846 28.738 0.031 0.000 1.183 38 Q HN 0.576 nan 8.270 nan 0.000 0.392 39 A N 3.593 126.448 122.820 0.060 0.000 2.279 39 A HA 0.675 4.995 4.320 -0.000 0.000 0.303 39 A C 0.123 177.763 177.584 0.093 0.000 1.108 39 A CA -0.059 52.020 52.037 0.070 0.000 0.830 39 A CB 0.474 19.528 19.000 0.090 0.000 1.106 39 A HN 0.909 nan 8.150 nan 0.000 0.493 40 T N -1.424 113.183 114.554 0.088 0.000 2.852 40 T HA 0.441 4.791 4.350 -0.000 0.000 0.281 40 T C 0.431 175.249 174.700 0.197 0.000 0.993 40 T CA -0.394 61.772 62.100 0.110 0.000 0.933 40 T CB 0.442 69.353 68.868 0.073 0.000 1.187 40 T HN 0.369 nan 8.240 nan 0.000 0.559 41 L N 0.488 121.844 121.223 0.222 0.000 2.611 41 L HA 0.472 4.812 4.340 -0.000 0.000 0.229 41 L C 2.285 179.395 176.870 0.400 0.000 1.137 41 L CA 0.497 55.564 54.840 0.379 0.000 0.901 41 L CB -1.228 41.012 42.059 0.303 0.000 1.098 41 L HN 0.934 nan 8.230 nan 0.000 0.456 42 A N -0.686 122.259 122.820 0.209 0.000 2.014 42 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 42 A C 2.290 179.898 177.584 0.039 0.000 1.163 42 A CA 0.898 53.021 52.037 0.144 0.000 0.652 42 A CB -0.324 18.715 19.000 0.064 0.000 0.808 42 A HN 0.388 nan 8.150 nan 0.000 0.449 43 R N -1.720 118.694 120.500 -0.143 0.000 2.341 43 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 43 R C -0.086 175.741 176.300 -0.789 0.000 1.082 43 R CA 1.032 56.806 56.100 -0.542 0.000 1.017 43 R CB -0.223 29.556 30.300 -0.868 0.000 0.860 43 R HN 0.606 nan 8.270 nan 0.000 0.473 44 F N -2.028 117.901 119.950 -0.034 0.000 2.775 44 F HA 0.346 4.873 4.527 -0.000 0.000 0.313 44 F C -0.213 175.234 175.800 -0.589 0.000 1.121 44 F CA -0.572 57.269 58.000 -0.266 0.000 1.206 44 F CB 0.583 39.395 39.000 -0.313 0.000 1.052 44 F HN -0.231 nan 8.300 nan 0.000 0.524 45 F N 0.000 120.008 119.950 0.097 0.000 0.000 45 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 45 F CA 0.000 58.038 58.000 0.064 0.000 0.000 45 F CB 0.000 39.040 39.000 0.067 0.000 0.000 45 F HN 0.000 nan 8.300 nan 0.000 0.000