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 2jh5_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEID 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.955 109.764 108.800 0.015 0.000 2.189 2 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.267 2 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.267 2 G C -0.309 174.605 174.900 0.023 0.000 0.975 2 G CA 0.738 45.847 45.100 0.015 0.000 0.644 2 G HN 1.355 nan 8.290 nan 0.000 0.537 3 L N 0.683 121.923 121.223 0.029 0.000 2.298 3 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 3 L C 0.706 177.610 176.870 0.056 0.000 1.013 3 L CA -0.896 53.969 54.840 0.041 0.000 0.824 3 L CB 1.381 43.459 42.059 0.032 0.000 1.221 3 L HN 0.073 nan 8.230 nan 0.000 0.418 4 R N 3.951 124.505 120.500 0.090 0.000 2.265 4 R HA 0.225 4.565 4.340 -0.000 0.000 0.314 4 R C -1.658 174.704 176.300 0.103 0.000 1.053 4 R CA -1.642 54.534 56.100 0.126 0.000 0.931 4 R CB 0.993 31.432 30.300 0.231 0.000 1.024 4 R HN 0.306 nan 8.270 nan 0.000 0.457 5 P HA -0.172 nan 4.420 nan 0.000 0.217 5 P C 0.584 177.857 177.300 -0.045 0.000 1.148 5 P CA 1.336 64.442 63.100 0.010 0.000 0.828 5 P CB 0.248 31.951 31.700 0.003 0.000 0.783 6 L N -4.177 116.998 121.223 -0.080 0.000 2.607 6 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 6 L C 1.130 177.533 176.870 -0.779 0.000 1.123 6 L CA 0.243 54.864 54.840 -0.365 0.000 0.890 6 L CB -0.114 41.707 42.059 -0.396 0.000 1.103 6 L HN -0.044 nan 8.230 nan 0.000 0.468 7 F N -0.880 119.070 119.950 -0.000 0.000 1.996 7 F HA 0.126 4.653 4.527 -0.000 0.000 0.222 7 F C 2.055 177.855 175.800 -0.000 0.000 1.203 7 F CA -0.339 57.661 58.000 -0.000 0.000 1.296 7 F CB -0.115 38.885 39.000 -0.000 0.000 1.782 7 F HN -0.305 nan 8.300 nan 0.000 0.334 8 E N 1.267 121.593 120.200 0.211 0.000 2.085 8 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 8 E C 1.699 178.335 176.600 0.060 0.000 0.994 8 E CA 1.568 58.033 56.400 0.109 0.000 0.801 8 E CB -0.276 29.475 29.700 0.084 0.000 0.743 8 E HN 0.301 nan 8.360 nan 0.000 0.453 9 K N 0.594 121.021 120.400 0.044 0.000 2.211 9 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 9 K C 1.332 177.932 176.600 0.000 0.000 1.050 9 K CA 1.237 57.534 56.287 0.017 0.000 0.945 9 K CB -0.090 32.416 32.500 0.009 0.000 0.732 9 K HN 0.208 nan 8.250 nan 0.000 0.451 10 K N 0.297 120.690 120.400 -0.013 0.000 2.537 10 K HA 0.164 4.484 4.320 -0.000 0.000 0.206 10 K C 0.087 176.678 176.600 -0.014 0.000 1.041 10 K CA -0.061 56.209 56.287 -0.028 0.000 1.090 10 K CB 0.828 33.291 32.500 -0.063 0.000 0.833 10 K HN -0.121 nan 8.250 nan 0.000 0.493 11 S N 0.649 116.359 115.700 0.015 0.000 3.486 11 S HA -0.150 4.319 4.470 -0.000 0.000 0.371 11 S C -0.101 174.527 174.600 0.047 0.000 1.001 11 S CA 0.274 58.495 58.200 0.036 0.000 1.164 11 S CB -1.435 61.779 63.200 0.024 0.000 0.911 11 S HN 0.472 nan 8.310 nan 0.000 0.472 12 L N 0.904 122.165 121.223 0.064 0.000 2.352 12 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 12 L C 0.858 177.910 176.870 0.303 0.000 1.034 12 L CA -0.824 54.083 54.840 0.111 0.000 0.806 12 L CB 1.319 43.364 42.059 -0.023 0.000 1.244 12 L HN 0.393 nan 8.230 nan 0.000 0.447 13 E N 0.580 120.949 120.200 0.282 0.000 2.518 13 E HA 0.350 4.700 4.350 -0.000 0.000 0.241 13 E C 0.474 177.197 176.600 0.206 0.000 0.899 13 E CA -0.636 55.895 56.400 0.219 0.000 0.888 13 E CB 2.036 31.788 29.700 0.087 0.000 1.426 13 E HN 0.604 nan 8.360 nan 0.000 0.401 14 I N -2.517 118.050 120.570 -0.004 0.000 4.124 14 I HA 0.217 4.387 4.170 -0.000 0.000 0.311 14 I C 0.248 176.364 176.117 -0.003 0.000 1.259 14 I CA -0.192 61.106 61.300 -0.003 0.000 1.315 14 I CB 0.441 38.439 38.000 -0.003 0.000 1.223 14 I HN 0.266 nan 8.210 nan 0.000 0.441 15 D N 0.000 120.398 120.400 -0.003 0.000 6.856 15 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 15 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 15 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 15 D HN 0.000 nan 8.370 nan 0.000 0.683