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_R 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 -0.004 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 M N 2.736 122.333 119.600 -0.005 0.000 2.227 2 M HA 0.898 5.378 4.480 -0.000 0.000 0.316 2 M C 0.539 176.835 176.300 -0.006 0.000 1.144 2 M CA 0.467 55.763 55.300 -0.007 0.000 1.121 2 M CB 1.104 33.698 32.600 -0.009 0.000 1.440 2 M HN 1.792 nan 8.290 nan 0.000 0.473 3 A N 2.476 125.291 122.820 -0.007 0.000 2.548 3 A HA 0.264 4.584 4.320 -0.000 0.000 0.247 3 A C -1.485 176.096 177.584 -0.007 0.000 1.067 3 A CA -1.032 51.002 52.037 -0.006 0.000 0.757 3 A CB -0.866 18.130 19.000 -0.007 0.000 0.996 3 A HN 0.806 nan 8.150 nan 0.000 0.504 4 P HA 0.060 nan 4.420 nan 0.000 0.249 4 P C 0.155 177.455 177.300 0.002 0.000 1.229 4 P CA 0.520 63.619 63.100 -0.001 0.000 0.788 4 P CB 0.209 31.910 31.700 0.003 0.000 1.072 5 R N -1.006 119.494 120.500 0.001 0.000 2.626 5 R HA 0.533 4.873 4.340 -0.000 0.000 0.274 5 R C -1.137 175.160 176.300 -0.005 0.000 1.031 5 R CA -0.358 55.746 56.100 0.006 0.000 0.898 5 R CB 1.924 32.236 30.300 0.021 0.000 1.222 5 R HN -0.209 nan 8.270 nan 0.000 0.455 6 T N 2.366 116.909 114.554 -0.019 0.000 2.676 6 T HA 0.594 4.944 4.350 -0.000 0.000 0.269 6 T C -1.119 173.567 174.700 -0.024 0.000 0.952 6 T CA -0.696 61.381 62.100 -0.038 0.000 1.040 6 T CB 0.948 69.769 68.868 -0.079 0.000 1.352 6 T HN 0.396 nan 8.240 nan 0.000 0.554 7 L N 1.531 122.728 121.223 -0.043 0.000 2.334 7 L HA 0.547 4.887 4.340 -0.000 0.000 0.276 7 L C -0.992 175.855 176.870 -0.039 0.000 1.014 7 L CA -0.925 53.921 54.840 0.010 0.000 0.815 7 L CB 1.548 43.623 42.059 0.026 0.000 1.268 7 L HN 0.595 nan 8.230 nan 0.000 0.428 8 F N 3.168 123.118 119.950 -0.000 0.000 2.404 8 F HA 0.306 4.833 4.527 -0.000 0.000 0.359 8 F C 0.626 176.426 175.800 -0.000 0.000 1.134 8 F CA -0.083 57.917 58.000 -0.000 0.000 1.160 8 F CB 0.542 39.542 39.000 -0.000 0.000 1.186 8 F HN 0.246 nan 8.300 nan 0.000 0.526 9 L N 0.000 121.289 121.223 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 54.885 54.840 0.075 0.000 0.813 9 L CB 0.000 42.077 42.059 0.030 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502