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 1t63_1_B DATA FIRST_RESID 918 DATA SEQUENCE KENALLRYLL DKDD 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 918 K HA 0.000 nan 4.320 nan 0.000 0.191 918 K C 0.000 176.611 176.600 0.018 0.000 0.988 918 K CA 0.000 56.298 56.287 0.019 0.000 0.838 918 K CB 0.000 32.511 32.500 0.018 0.000 1.064 919 E N 1.199 121.407 120.200 0.014 0.000 2.026 919 E HA -0.253 4.097 4.350 -0.000 0.000 0.206 919 E C 0.394 177.003 176.600 0.015 0.000 1.028 919 E CA 1.504 57.912 56.400 0.012 0.000 0.845 919 E CB -0.122 29.584 29.700 0.010 0.000 0.772 919 E HN 0.394 nan 8.360 nan 0.000 0.462 920 N N 0.452 119.162 118.700 0.018 0.000 2.454 920 N HA -0.024 4.716 4.740 -0.000 0.000 0.285 920 N C 0.329 175.859 175.510 0.033 0.000 1.233 920 N CA 0.606 53.669 53.050 0.022 0.000 1.036 920 N CB 0.761 39.261 38.487 0.021 0.000 1.423 920 N HN 0.348 nan 8.380 nan 0.000 0.495 921 A N 3.919 126.757 122.820 0.030 0.000 1.873 921 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 921 A C 2.014 179.642 177.584 0.073 0.000 1.193 921 A CA 1.142 53.202 52.037 0.039 0.000 0.629 921 A CB -0.568 18.442 19.000 0.015 0.000 0.826 921 A HN 0.611 nan 8.150 nan 0.000 0.447 922 L N -0.839 120.424 121.223 0.067 0.000 1.989 922 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 922 L C 2.276 179.219 176.870 0.123 0.000 1.071 922 L CA 2.316 57.221 54.840 0.108 0.000 0.749 922 L CB -0.840 41.262 42.059 0.072 0.000 0.890 922 L HN 0.354 nan 8.230 nan 0.000 0.431 923 L N -0.275 120.991 121.223 0.071 0.000 2.046 923 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 923 L C 2.727 179.625 176.870 0.048 0.000 1.077 923 L CA 1.949 56.817 54.840 0.047 0.000 0.747 923 L CB -0.828 41.248 42.059 0.029 0.000 0.896 923 L HN 0.358 nan 8.230 nan 0.000 0.432 924 R N -1.452 119.086 120.500 0.064 0.000 2.105 924 R HA -0.268 4.071 4.340 -0.000 0.000 0.239 924 R C 2.237 178.593 176.300 0.094 0.000 1.135 924 R CA 1.931 58.069 56.100 0.063 0.000 0.967 924 R CB -1.158 29.180 30.300 0.063 0.000 0.861 924 R HN 0.562 nan 8.270 nan 0.000 0.442 925 Y N -0.126 120.174 120.300 -0.000 0.000 2.200 925 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 925 Y C 1.566 177.466 175.900 -0.000 0.000 1.137 925 Y CA 1.307 59.407 58.100 -0.000 0.000 1.163 925 Y CB -0.428 38.032 38.460 -0.000 0.000 0.988 925 Y HN 0.070 nan 8.280 nan 0.000 0.518 926 L N -0.051 121.082 121.223 -0.149 0.000 2.191 926 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 926 L C 2.385 179.151 176.870 -0.173 0.000 1.103 926 L CA 1.425 56.132 54.840 -0.221 0.000 0.769 926 L CB -1.069 40.943 42.059 -0.079 0.000 0.908 926 L HN 0.341 nan 8.230 nan 0.000 0.438 927 L N -0.657 120.507 121.223 -0.099 0.000 2.095 927 L HA -0.165 4.175 4.340 -0.000 0.000 0.204 927 L C 1.786 178.611 176.870 -0.076 0.000 1.080 927 L CA 1.344 56.143 54.840 -0.068 0.000 0.759 927 L CB -0.347 41.694 42.059 -0.029 0.000 0.914 927 L HN 0.405 nan 8.230 nan 0.000 0.439 928 D N -0.454 119.901 120.400 -0.074 0.000 2.349 928 D HA -0.076 4.564 4.640 -0.000 0.000 0.215 928 D C 0.604 176.848 176.300 -0.094 0.000 1.016 928 D CA -0.067 53.902 54.000 -0.052 0.000 0.870 928 D CB -0.176 40.626 40.800 0.003 0.000 0.917 928 D HN 0.257 nan 8.370 nan 0.000 0.524 929 K N 0.743 121.010 120.400 -0.223 0.000 2.249 929 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 929 K C -1.032 175.470 176.600 -0.163 0.000 1.033 929 K CA -0.650 55.474 56.287 -0.273 0.000 0.946 929 K CB 0.894 33.005 32.500 -0.648 0.000 1.005 929 K HN -0.207 nan 8.250 nan 0.000 0.469 930 D N 2.498 122.840 120.400 -0.097 0.000 2.304 930 D HA 0.169 4.808 4.640 -0.000 0.000 0.250 930 D C -0.833 175.430 176.300 -0.063 0.000 1.107 930 D CA 0.125 54.087 54.000 -0.064 0.000 0.885 930 D CB 1.112 41.891 40.800 -0.034 0.000 1.192 930 D HN 0.669 nan 8.370 nan 0.000 0.436 931 D N 0.000 120.368 120.400 -0.054 0.000 6.856 931 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 931 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 931 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 931 D HN 0.000 nan 8.370 nan 0.000 0.683