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 3ozj_1_D DATA FIRST_RESID 1 DATA SEQUENCE KHKILHRLLQ D 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.318 176.600 -0.471 0.000 0.988 1 K CA 0.000 56.059 56.287 -0.380 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 2 H N 0.124 119.244 119.070 0.083 0.000 2.740 2 H HA -0.184 4.372 4.556 0.000 0.000 0.327 2 H C -0.152 175.262 175.328 0.144 0.000 1.077 2 H CA 0.918 57.028 56.048 0.102 0.000 1.088 2 H CB -1.199 28.611 29.762 0.080 0.000 1.619 2 H HN 0.363 nan 8.280 nan 0.000 0.386 3 K N 1.463 121.974 120.400 0.185 0.000 1.973 3 K HA -0.017 4.303 4.320 0.000 0.000 0.210 3 K C 2.429 179.115 176.600 0.143 0.000 1.045 3 K CA 1.602 57.979 56.287 0.150 0.000 0.937 3 K CB 0.076 32.622 32.500 0.077 0.000 0.721 3 K HN 0.390 nan 8.250 nan 0.000 0.438 4 I N 1.263 121.890 120.570 0.096 0.000 2.194 4 I HA -0.311 3.859 4.170 0.000 0.000 0.246 4 I C 2.435 178.581 176.117 0.049 0.000 1.093 4 I CA 0.976 62.313 61.300 0.062 0.000 1.355 4 I CB -0.289 37.735 38.000 0.041 0.000 1.046 4 I HN 0.154 nan 8.210 nan 0.000 0.413 5 L N 0.162 121.403 121.223 0.030 0.000 2.083 5 L HA -0.246 4.094 4.340 0.000 0.000 0.209 5 L C 2.416 179.250 176.870 -0.061 0.000 1.083 5 L CA 1.987 56.797 54.840 -0.051 0.000 0.752 5 L CB -0.589 41.381 42.059 -0.148 0.000 0.899 5 L HN 0.200 nan 8.230 nan 0.000 0.433 6 H N -0.976 118.112 119.070 0.030 0.000 2.389 6 H HA -0.021 4.535 4.556 0.000 0.000 0.299 6 H C 2.316 177.657 175.328 0.021 0.000 1.081 6 H CA 1.518 57.586 56.048 0.032 0.000 1.345 6 H CB 0.073 29.874 29.762 0.065 0.000 1.393 6 H HN 0.232 nan 8.280 nan 0.000 0.520 7 R N 0.125 120.708 120.500 0.139 0.000 2.127 7 R HA -0.078 4.262 4.340 0.000 0.000 0.238 7 R C 1.475 177.803 176.300 0.047 0.000 1.134 7 R CA 0.948 57.094 56.100 0.077 0.000 0.975 7 R CB -0.024 30.312 30.300 0.060 0.000 0.865 7 R HN 0.328 nan 8.270 nan 0.000 0.447 8 L N 0.185 121.428 121.223 0.032 0.000 2.591 8 L HA 0.057 4.397 4.340 0.000 0.000 0.228 8 L C 1.294 178.165 176.870 0.002 0.000 1.133 8 L CA 0.277 55.123 54.840 0.010 0.000 0.880 8 L CB 0.247 42.304 42.059 -0.004 0.000 1.033 8 L HN 0.196 nan 8.230 nan 0.000 0.450 9 L N -0.815 120.415 121.223 0.012 0.000 2.857 9 L HA 0.113 4.454 4.340 0.000 0.000 0.249 9 L C 1.770 178.658 176.870 0.029 0.000 1.172 9 L CA 0.085 54.930 54.840 0.008 0.000 0.980 9 L CB 0.536 42.587 42.059 -0.013 0.000 1.299 9 L HN 0.290 nan 8.230 nan 0.000 0.535 10 Q N 0.421 120.241 119.800 0.034 0.000 2.240 10 Q HA 0.030 4.370 4.340 0.000 0.000 0.194 10 Q C -0.265 175.746 176.000 0.018 0.000 0.982 10 Q CA 1.113 56.934 55.803 0.030 0.000 0.842 10 Q CB 0.843 29.601 28.738 0.032 0.000 0.941 10 Q HN 0.485 nan 8.270 nan 0.000 0.516 11 D N 0.000 120.410 120.400 0.017 0.000 0.000 11 D HA 0.000 4.640 4.640 0.000 0.000 0.000 11 D CA 0.000 54.006 54.000 0.011 0.000 0.000 11 D CB 0.000 40.805 40.800 0.008 0.000 0.000 11 D HN 0.000 nan 8.370 nan 0.000 0.000