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 1ukh_1_B DATA FIRST_RESID 154 DATA SEQUENCE PKRPTTLNLF 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 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P C 0.000 177.298 177.300 -0.004 0.000 1.155 154 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 154 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 155 K N 2.383 122.780 120.400 -0.004 0.000 2.174 155 K HA 0.355 4.675 4.320 -0.000 0.000 0.275 155 K C 0.171 176.768 176.600 -0.005 0.000 1.015 155 K CA -0.438 55.846 56.287 -0.005 0.000 0.933 155 K CB 1.333 33.830 32.500 -0.005 0.000 1.025 155 K HN 0.426 nan 8.250 nan 0.000 0.463 156 R N 3.712 124.208 120.500 -0.006 0.000 2.389 156 R HA 0.190 4.530 4.340 -0.000 0.000 0.295 156 R C -1.981 174.314 176.300 -0.008 0.000 1.075 156 R CA -1.619 54.477 56.100 -0.007 0.000 1.005 156 R CB 0.040 30.336 30.300 -0.007 0.000 0.987 156 R HN 0.384 nan 8.270 nan 0.000 0.452 157 P HA -0.103 nan 4.420 nan 0.000 0.263 157 P C 0.579 177.871 177.300 -0.014 0.000 1.168 157 P CA 0.636 63.729 63.100 -0.011 0.000 0.759 157 P CB 0.608 32.301 31.700 -0.011 0.000 0.782 158 T N -1.641 112.903 114.554 -0.016 0.000 3.069 158 T HA 0.195 4.545 4.350 -0.000 0.000 0.252 158 T C 0.388 175.073 174.700 -0.025 0.000 1.053 158 T CA 0.324 62.413 62.100 -0.019 0.000 0.964 158 T CB -0.318 68.540 68.868 -0.017 0.000 1.005 158 T HN 0.522 nan 8.240 nan 0.000 0.532 159 T N -0.036 114.501 114.554 -0.027 0.000 2.889 159 T HA 0.696 5.046 4.350 -0.000 0.000 0.315 159 T C -1.783 172.896 174.700 -0.035 0.000 1.291 159 T CA -0.949 61.128 62.100 -0.037 0.000 1.028 159 T CB 2.017 70.860 68.868 -0.042 0.000 1.235 159 T HN 0.207 nan 8.240 nan 0.000 0.491 160 L N 1.515 122.711 121.223 -0.046 0.000 2.464 160 L HA 0.677 5.017 4.340 -0.000 0.000 0.266 160 L C -1.148 175.687 176.870 -0.059 0.000 0.965 160 L CA -0.529 54.287 54.840 -0.039 0.000 0.833 160 L CB 2.168 44.208 42.059 -0.031 0.000 1.296 160 L HN 0.885 nan 8.230 nan 0.000 0.405 161 N N 4.414 123.087 118.700 -0.046 0.000 2.439 161 N HA 0.245 4.985 4.740 -0.000 0.000 0.243 161 N C 0.627 176.122 175.510 -0.026 0.000 1.088 161 N CA -0.386 52.630 53.050 -0.058 0.000 0.940 161 N CB 0.579 39.054 38.487 -0.021 0.000 1.180 161 N HN 0.614 nan 8.380 nan 0.000 0.505 162 L N 3.073 124.258 121.223 -0.063 0.000 2.072 162 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 162 L C 1.130 178.103 176.870 0.172 0.000 1.079 162 L CA 0.911 55.766 54.840 0.025 0.000 0.752 162 L CB -1.436 40.624 42.059 0.002 0.000 0.906 162 L HN 0.537 nan 8.230 nan 0.000 0.436 163 F N 0.000 119.950 119.950 -0.000 0.000 2.286 163 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 163 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 163 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 163 F HN 0.000 nan 8.300 nan 0.000 0.574