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 3ktr_1_B DATA FIRST_RESID 913 DATA SEQUENCE TLNPNAKEFN PRSFSQ 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 913 T HA 0.000 nan 4.350 nan 0.000 0.228 913 T C 0.000 174.701 174.700 0.001 0.000 1.109 913 T CA 0.000 62.100 62.100 0.000 0.000 1.349 913 T CB 0.000 68.868 68.868 0.001 0.000 0.612 914 L N 2.507 123.731 121.223 0.001 0.000 2.319 914 L HA 0.496 4.831 4.340 -0.007 0.000 0.280 914 L C 0.445 177.319 176.870 0.006 0.000 1.099 914 L CA -0.804 54.038 54.840 0.003 0.000 0.828 914 L CB 0.481 42.541 42.059 0.002 0.000 1.150 914 L HN 0.635 nan 8.230 nan 0.000 0.442 915 N N 5.432 124.136 118.700 0.008 0.000 2.444 915 N HA 0.274 5.010 4.740 -0.007 0.000 0.262 915 N C -1.645 173.873 175.510 0.013 0.000 0.974 915 N CA -1.877 51.178 53.050 0.010 0.000 0.933 915 N CB 1.762 40.255 38.487 0.010 0.000 1.137 915 N HN 0.322 nan 8.380 nan 0.000 0.498 916 P HA 0.022 nan 4.420 nan 0.000 0.234 916 P C 0.006 177.317 177.300 0.017 0.000 1.167 916 P CA 0.542 63.651 63.100 0.015 0.000 0.763 916 P CB 0.515 32.222 31.700 0.012 0.000 0.835 917 N N 0.134 118.844 118.700 0.016 0.000 2.322 917 N HA 0.114 4.849 4.740 -0.007 0.000 0.194 917 N C 0.750 176.273 175.510 0.021 0.000 1.126 917 N CA 0.007 53.067 53.050 0.017 0.000 0.845 917 N CB -0.071 38.425 38.487 0.014 0.000 0.976 917 N HN 0.143 nan 8.380 nan 0.000 0.475 918 A N 1.082 123.917 122.820 0.024 0.000 2.507 918 A HA 0.050 4.366 4.320 -0.007 0.000 0.235 918 A C 0.469 178.076 177.584 0.039 0.000 1.070 918 A CA -0.075 51.980 52.037 0.030 0.000 0.768 918 A CB 0.261 19.280 19.000 0.032 0.000 1.011 918 A HN 0.167 nan 8.150 nan 0.000 0.502 919 K N 1.788 122.213 120.400 0.043 0.000 2.484 919 K HA 0.038 4.353 4.320 -0.007 0.000 0.280 919 K C 0.036 176.680 176.600 0.073 0.000 1.013 919 K CA 0.463 56.780 56.287 0.049 0.000 1.029 919 K CB 0.340 32.870 32.500 0.049 0.000 0.902 919 K HN 0.721 nan 8.250 nan 0.000 0.481 920 E N 1.983 122.224 120.200 0.068 0.000 2.398 920 E HA -0.050 4.296 4.350 -0.007 0.000 0.263 920 E C -0.513 176.161 176.600 0.123 0.000 1.046 920 E CA -0.018 56.440 56.400 0.097 0.000 0.908 920 E CB 0.418 30.163 29.700 0.075 0.000 0.963 920 E HN 0.300 nan 8.360 nan 0.000 0.431 921 F N 3.051 123.012 119.950 0.017 0.000 2.396 921 F HA 0.185 4.712 4.527 0.001 0.000 0.343 921 F C -0.196 175.602 175.800 -0.003 0.000 1.104 921 F CA -0.723 57.279 58.000 0.002 0.000 1.161 921 F CB 0.670 39.668 39.000 -0.003 0.000 1.146 921 F HN 0.234 nan 8.300 nan 0.000 0.522 922 N N 7.730 125.844 118.700 -0.977 0.000 2.476 922 N HA 0.318 5.053 4.740 -0.007 0.000 0.257 922 N C -2.674 172.155 175.510 -1.136 0.000 0.970 922 N CA -1.206 51.380 53.050 -0.774 0.000 0.938 922 N CB 1.281 39.525 38.487 -0.406 0.000 1.144 922 N HN 0.398 nan 8.380 nan 0.000 0.500 923 P HA 0.214 nan 4.420 nan 0.000 0.274 923 P C 0.681 177.751 177.300 -0.385 0.000 1.246 923 P CA -0.427 62.424 63.100 -0.416 0.000 0.795 923 P CB 1.884 33.438 31.700 -0.244 0.000 1.006 924 R N 0.761 121.139 120.500 -0.204 0.000 2.092 924 R HA -0.023 4.312 4.340 -0.007 0.000 0.231 924 R C 0.535 176.729 176.300 -0.178 0.000 1.119 924 R CA 1.361 57.367 56.100 -0.158 0.000 0.970 924 R CB -0.070 30.185 30.300 -0.074 0.000 0.864 924 R HN 0.711 nan 8.270 nan 0.000 0.440 925 S N -2.829 112.746 115.700 -0.208 0.000 2.570 925 S HA 0.286 4.752 4.470 -0.007 0.000 0.270 925 S C -0.064 174.379 174.600 -0.261 0.000 1.149 925 S CA -1.004 57.081 58.200 -0.193 0.000 0.837 925 S CB 0.727 63.898 63.200 -0.049 0.000 1.124 925 S HN 0.084 nan 8.310 nan 0.000 0.465 926 F N 1.336 121.297 119.950 0.018 0.000 2.569 926 F HA 0.093 4.615 4.527 -0.008 0.000 0.295 926 F C 2.727 178.542 175.800 0.025 0.000 1.115 926 F CA 0.670 58.685 58.000 0.026 0.000 1.450 926 F CB 0.059 39.069 39.000 0.017 0.000 1.107 926 F HN 0.735 nan 8.300 nan 0.000 0.563 927 S N -0.606 115.194 115.700 0.167 0.000 2.500 927 S HA -0.122 4.344 4.470 -0.007 0.000 0.239 927 S C 0.960 175.603 174.600 0.070 0.000 0.989 927 S CA 0.187 58.448 58.200 0.102 0.000 0.951 927 S CB -0.637 62.606 63.200 0.072 0.000 0.759 927 S HN 0.389 nan 8.310 nan 0.000 0.523 928 Q N 0.000 119.834 119.800 0.056 0.000 2.315 928 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 928 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 928 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 928 Q HN 0.000 nan 8.270 nan 0.000 0.481