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_Q 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 2.524 122.121 119.600 -0.005 0.000 2.227 2 M HA 0.909 5.389 4.480 0.000 0.000 0.316 2 M C 0.517 176.813 176.300 -0.006 0.000 1.144 2 M CA 0.374 55.670 55.300 -0.007 0.000 1.121 2 M CB 1.214 33.808 32.600 -0.009 0.000 1.440 2 M HN 1.799 nan 8.290 nan 0.000 0.473 3 A N 2.626 125.441 122.820 -0.007 0.000 2.566 3 A HA 0.249 4.569 4.320 0.000 0.000 0.245 3 A C -1.445 176.135 177.584 -0.007 0.000 1.056 3 A CA -1.017 51.016 52.037 -0.006 0.000 0.757 3 A CB -0.901 18.095 19.000 -0.008 0.000 0.979 3 A HN 0.804 nan 8.150 nan 0.000 0.508 4 P HA 0.045 nan 4.420 nan 0.000 0.245 4 P C 0.222 177.522 177.300 0.000 0.000 1.212 4 P CA 0.576 63.675 63.100 -0.001 0.000 0.774 4 P CB 0.223 31.925 31.700 0.003 0.000 0.999 5 R N -1.431 119.069 120.500 -0.000 0.000 2.707 5 R HA 0.550 4.890 4.340 0.000 0.000 0.272 5 R C -1.120 175.177 176.300 -0.006 0.000 1.011 5 R CA -0.367 55.735 56.100 0.004 0.000 0.893 5 R CB 1.900 32.212 30.300 0.020 0.000 1.233 5 R HN -0.183 nan 8.270 nan 0.000 0.464 6 T N 1.690 116.235 114.554 -0.016 0.000 2.564 6 T HA 0.564 4.914 4.350 0.000 0.000 0.265 6 T C -1.514 173.174 174.700 -0.019 0.000 0.908 6 T CA -0.624 61.457 62.100 -0.031 0.000 1.166 6 T CB 0.915 69.743 68.868 -0.066 0.000 1.497 6 T HN 0.371 nan 8.240 nan 0.000 0.484 7 L N 1.440 122.637 121.223 -0.044 0.000 2.365 7 L HA 0.575 4.915 4.340 0.000 0.000 0.273 7 L C -1.108 175.738 176.870 -0.040 0.000 1.000 7 L CA -0.916 53.927 54.840 0.006 0.000 0.819 7 L CB 1.812 43.887 42.059 0.027 0.000 1.284 7 L HN 0.581 nan 8.230 nan 0.000 0.418 8 F N 3.313 123.263 119.950 -0.000 0.000 2.404 8 F HA 0.299 4.826 4.527 -0.000 0.000 0.359 8 F C 0.648 176.448 175.800 -0.000 0.000 1.134 8 F CA -0.059 57.941 58.000 -0.000 0.000 1.160 8 F CB 0.472 39.472 39.000 -0.000 0.000 1.186 8 F HN 0.251 nan 8.300 nan 0.000 0.526 9 L N 0.000 121.290 121.223 0.111 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 0.077 0.000 0.813 9 L CB 0.000 42.078 42.059 0.032 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502