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 3bze_1_S DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTLFL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.092 176.094 -0.003 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 M N 2.436 122.034 119.600 -0.004 0.000 2.314 2 M HA 0.945 5.425 4.480 0.000 0.000 0.342 2 M C 0.446 176.743 176.300 -0.004 0.000 1.171 2 M CA 0.214 55.511 55.300 -0.005 0.000 1.098 2 M CB 1.524 34.119 32.600 -0.008 0.000 1.559 2 M HN 1.921 nan 8.290 nan 0.000 0.459 3 A N 3.662 126.479 122.820 -0.005 0.000 2.591 3 A HA 0.184 4.504 4.320 0.000 0.000 0.244 3 A C -1.477 176.105 177.584 -0.004 0.000 1.031 3 A CA -0.801 51.234 52.037 -0.003 0.000 0.767 3 A CB -0.915 18.083 19.000 -0.004 0.000 0.942 3 A HN 0.810 nan 8.150 nan 0.000 0.514 4 P HA 0.059 nan 4.420 nan 0.000 0.249 4 P C 0.223 177.526 177.300 0.005 0.000 1.229 4 P CA 0.553 63.654 63.100 0.002 0.000 0.788 4 P CB 0.216 31.919 31.700 0.005 0.000 1.072 5 R N -1.343 119.160 120.500 0.005 0.000 2.698 5 R HA 0.573 4.913 4.340 0.000 0.000 0.275 5 R C -1.113 175.189 176.300 0.003 0.000 1.001 5 R CA -0.359 55.749 56.100 0.013 0.000 0.896 5 R CB 1.989 32.304 30.300 0.025 0.000 1.218 5 R HN -0.218 nan 8.270 nan 0.000 0.462 6 T N 1.775 116.327 114.554 -0.002 0.000 2.591 6 T HA 0.578 4.928 4.350 0.000 0.000 0.274 6 T C -1.395 173.304 174.700 -0.001 0.000 0.945 6 T CA -0.651 61.437 62.100 -0.020 0.000 1.087 6 T CB 0.945 69.777 68.868 -0.061 0.000 1.416 6 T HN 0.372 nan 8.240 nan 0.000 0.514 7 L N 1.300 122.509 121.223 -0.023 0.000 2.342 7 L HA 0.587 4.927 4.340 0.000 0.000 0.271 7 L C -1.073 175.789 176.870 -0.014 0.000 1.008 7 L CA -0.932 53.928 54.840 0.032 0.000 0.818 7 L CB 1.623 43.706 42.059 0.039 0.000 1.296 7 L HN 0.575 nan 8.230 nan 0.000 0.427 8 F N 2.774 122.724 119.950 -0.000 0.000 2.375 8 F HA 0.348 4.875 4.527 -0.000 0.000 0.362 8 F C 0.552 176.352 175.800 -0.000 0.000 1.129 8 F CA -0.174 57.826 58.000 -0.000 0.000 1.154 8 F CB 0.582 39.582 39.000 -0.000 0.000 1.205 8 F HN 0.223 nan 8.300 nan 0.000 0.513 9 L N 0.000 121.288 121.223 0.109 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.886 54.840 0.076 0.000 0.813 9 L CB 0.000 42.078 42.059 0.031 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502