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 2cch_1_E DATA FIRST_RESID 1 DATA SEQUENCE HTLKGRRLVF DN 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.327 175.328 -0.002 0.000 0.993 1 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 1 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 2 T N 1.339 115.960 114.554 0.112 0.000 2.901 2 T HA -0.010 4.340 4.350 0.000 0.000 0.252 2 T C 0.978 175.714 174.700 0.060 0.000 1.035 2 T CA 0.159 62.298 62.100 0.065 0.000 1.142 2 T CB 0.173 69.064 68.868 0.039 0.000 0.869 2 T HN 0.218 8.458 8.240 -0.000 0.000 0.442 3 L N 3.192 124.454 121.223 0.064 0.000 2.369 3 L HA 0.282 4.622 4.340 0.000 0.000 0.279 3 L C -0.181 176.695 176.870 0.011 0.000 1.108 3 L CA -0.173 54.685 54.840 0.030 0.000 0.852 3 L CB 0.029 42.101 42.059 0.021 0.000 1.169 3 L HN -0.026 8.204 8.230 -0.000 0.000 0.452 4 K N 3.731 124.126 120.400 -0.009 0.000 2.126 4 K HA 0.500 4.820 4.320 0.000 0.000 0.257 4 K C 0.416 176.974 176.600 -0.070 0.000 1.007 4 K CA -0.271 55.992 56.287 -0.040 0.000 0.928 4 K CB 0.455 32.943 32.500 -0.021 0.000 1.013 4 K HN 0.844 9.094 8.250 -0.000 0.000 0.473 5 G N 1.228 109.966 108.800 -0.102 0.000 2.368 5 G HA2 -0.048 3.912 3.960 0.000 0.000 0.233 5 G HA3 -0.048 3.912 3.960 0.000 0.000 0.233 5 G C -0.476 174.387 174.900 -0.062 0.000 1.267 5 G CA -0.017 45.029 45.100 -0.090 0.000 0.873 5 G HN 0.546 8.836 8.290 -0.000 0.000 0.539 6 R N 1.479 121.944 120.500 -0.058 0.000 2.533 6 R HA 0.338 4.678 4.340 0.000 0.000 0.288 6 R C -0.344 175.918 176.300 -0.063 0.000 1.039 6 R CA -0.899 55.166 56.100 -0.059 0.000 0.909 6 R CB 1.419 31.683 30.300 -0.060 0.000 1.195 6 R HN 0.612 8.882 8.270 -0.000 0.000 0.438 7 R N 5.619 126.078 120.500 -0.069 0.000 2.216 7 R HA 0.244 4.585 4.340 0.000 0.000 0.332 7 R C -0.552 175.664 176.300 -0.141 0.000 1.056 7 R CA -0.338 55.716 56.100 -0.078 0.000 0.901 7 R CB 0.494 30.758 30.300 -0.060 0.000 1.039 7 R HN 0.547 8.817 8.270 -0.000 0.000 0.456 8 L N 4.834 125.939 121.223 -0.198 0.000 2.416 8 L HA 0.162 4.502 4.340 0.000 0.000 0.272 8 L C -0.279 176.226 176.870 -0.609 0.000 1.161 8 L CA -0.412 54.169 54.840 -0.432 0.000 0.845 8 L CB 1.283 43.007 42.059 -0.558 0.000 1.119 8 L HN 0.396 8.626 8.230 -0.000 0.000 0.464 9 V N 4.366 123.919 119.914 -0.602 0.000 2.370 9 V HA 0.292 4.412 4.120 0.000 0.000 0.283 9 V C -0.348 175.426 176.094 -0.533 0.000 1.023 9 V CA -0.207 61.830 62.300 -0.438 0.000 0.857 9 V CB 1.067 32.767 31.823 -0.205 0.000 0.985 9 V HN 0.415 8.605 8.190 -0.000 0.000 0.443 10 F N 2.785 122.733 119.950 -0.003 0.000 2.363 10 F HA 0.414 4.941 4.527 0.000 0.000 0.366 10 F C 0.569 176.367 175.800 -0.003 0.000 1.083 10 F CA -0.847 57.151 58.000 -0.003 0.000 1.176 10 F CB 0.763 39.762 39.000 -0.003 0.000 1.432 10 F HN 0.444 8.744 8.300 -0.000 0.000 0.482 11 D N 1.352 121.824 120.400 0.120 0.000 2.371 11 D HA 0.099 4.739 4.640 0.000 0.000 0.242 11 D C 0.205 176.553 176.300 0.081 0.000 1.218 11 D CA 0.015 54.061 54.000 0.077 0.000 0.945 11 D CB 0.729 41.552 40.800 0.039 0.000 1.137 11 D HN 0.339 8.709 8.370 -0.000 0.000 0.464 12 N N 0.000 118.731 118.700 0.052 0.000 1.763 12 N HA 0.000 4.740 4.740 0.000 0.000 0.220 12 N CA 0.000 53.074 53.050 0.040 0.000 0.885 12 N CB 0.000 38.503 38.487 0.027 0.000 1.341 12 N HN 0.000 8.380 8.380 -0.000 0.000 0.667