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 1sts_1_P DATA FIRST_RESID 1 DATA SEQUENCE FCHPQNT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.812 175.800 0.019 0.000 0.967 1 F CA 0.000 58.011 58.000 0.018 0.000 1.383 1 F CB 0.000 39.005 39.000 0.009 0.000 1.145 2 C N 3.024 122.449 119.300 0.208 0.000 3.727 2 C HA 0.001 nan 4.460 nan 0.000 0.391 2 C C -1.955 173.105 174.990 0.116 0.000 2.615 2 C CA 0.901 59.993 59.018 0.123 0.000 1.422 2 C CB -0.242 27.554 27.740 0.094 0.000 2.171 2 C HN 0.903 9.254 8.230 0.202 0.000 0.500 3 H N 1.895 121.003 119.070 0.063 0.000 3.137 3 H HA 0.263 nan 4.556 nan 0.000 0.336 3 H C -2.021 173.330 175.328 0.038 0.000 1.055 3 H CA -0.349 55.722 56.048 0.038 0.000 1.349 3 H CB 2.516 32.293 29.762 0.025 0.000 1.939 3 H HN -0.434 7.917 8.280 0.119 0.000 0.487 4 P HA -0.185 nan 4.420 nan 0.000 0.219 4 P C -0.268 177.043 177.300 0.018 0.000 1.146 4 P CA 0.951 63.959 63.100 -0.153 0.000 0.808 4 P CB 0.400 31.984 31.700 -0.193 0.000 0.779 5 Q N -2.946 116.994 119.800 0.234 0.000 2.030 5 Q HA -0.262 nan 4.340 nan 0.000 0.204 5 Q C 0.391 176.443 176.000 0.087 0.000 0.986 5 Q CA 2.042 57.964 55.803 0.199 0.000 0.843 5 Q CB 0.582 29.471 28.738 0.251 0.000 0.904 5 Q HN -0.180 8.397 8.270 0.584 0.043 0.420 6 N N -2.867 115.877 118.700 0.073 0.000 2.235 6 N HA 0.194 nan 4.740 nan 0.000 0.293 6 N C -0.530 174.940 175.510 -0.067 0.000 1.083 6 N CA -0.409 52.636 53.050 -0.009 0.000 0.801 6 N CB 1.966 40.442 38.487 -0.020 0.000 1.559 6 N HN -0.410 8.044 8.380 0.124 0.000 0.472 7 T N 0.000 114.468 114.554 -0.143 0.000 3.816 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T CA 0.000 61.908 62.100 -0.320 0.000 1.349 7 T CB 0.000 68.689 68.868 -0.299 0.000 0.612 7 T HN 0.000 8.177 8.240 -0.104 0.000 0.658