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_B DATA FIRST_RESID 2 DATA SEQUENCE HKILHRLLQD 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.454 175.328 0.211 0.000 0.993 2 H CA 0.000 56.133 56.048 0.142 0.000 1.023 2 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 3 K N 0.531 121.073 120.400 0.237 0.000 2.044 3 K HA -0.118 4.205 4.320 0.005 0.000 0.210 3 K C 1.471 178.172 176.600 0.169 0.000 1.049 3 K CA 1.972 58.376 56.287 0.195 0.000 0.927 3 K CB 0.133 32.684 32.500 0.085 0.000 0.713 3 K HN 0.424 nan 8.250 nan 0.000 0.443 4 I N 0.603 121.239 120.570 0.110 0.000 2.252 4 I HA -0.247 3.926 4.170 0.005 0.000 0.245 4 I C 2.301 178.450 176.117 0.053 0.000 1.102 4 I CA 0.615 61.957 61.300 0.070 0.000 1.385 4 I CB -0.319 37.708 38.000 0.046 0.000 1.064 4 I HN 0.102 nan 8.210 nan 0.000 0.414 5 L N 0.840 122.078 121.223 0.025 0.000 2.012 5 L HA -0.246 4.096 4.340 0.005 0.000 0.210 5 L C 2.476 179.323 176.870 -0.038 0.000 1.073 5 L CA 2.127 56.939 54.840 -0.047 0.000 0.748 5 L CB -1.020 40.958 42.059 -0.136 0.000 0.891 5 L HN 0.205 nan 8.230 nan 0.000 0.431 6 H N -0.888 118.208 119.070 0.043 0.000 2.319 6 H HA -0.120 4.437 4.556 0.002 0.000 0.299 6 H C 2.413 177.754 175.328 0.023 0.000 1.092 6 H CA 2.042 58.111 56.048 0.035 0.000 1.302 6 H CB -0.006 29.782 29.762 0.043 0.000 1.373 6 H HN 0.246 nan 8.280 nan 0.000 0.497 7 R N 0.188 120.785 120.500 0.161 0.000 2.091 7 R HA -0.128 4.215 4.340 0.005 0.000 0.238 7 R C 2.263 178.597 176.300 0.057 0.000 1.136 7 R CA 1.310 57.464 56.100 0.089 0.000 0.959 7 R CB -0.269 30.072 30.300 0.068 0.000 0.856 7 R HN 0.291 nan 8.270 nan 0.000 0.437 8 L N 0.253 121.503 121.223 0.045 0.000 2.141 8 L HA -0.171 4.172 4.340 0.005 0.000 0.209 8 L C 2.106 178.989 176.870 0.022 0.000 1.094 8 L CA 1.040 55.895 54.840 0.025 0.000 0.763 8 L CB -0.238 41.829 42.059 0.012 0.000 0.908 8 L HN 0.224 nan 8.230 nan 0.000 0.437 9 L N -1.148 120.093 121.223 0.029 0.000 2.270 9 L HA -0.108 4.235 4.340 0.005 0.000 0.210 9 L C 2.665 179.556 176.870 0.035 0.000 1.104 9 L CA 0.475 55.330 54.840 0.025 0.000 0.804 9 L CB -0.428 41.642 42.059 0.018 0.000 0.937 9 L HN 0.315 nan 8.230 nan 0.000 0.450 10 Q N 0.656 120.486 119.800 0.050 0.000 2.061 10 Q HA -0.174 4.168 4.340 0.005 0.000 0.204 10 Q C 0.424 176.440 176.000 0.027 0.000 0.984 10 Q CA 1.761 57.589 55.803 0.042 0.000 0.846 10 Q CB -0.037 28.728 28.738 0.046 0.000 0.902 10 Q HN 0.577 nan 8.270 nan 0.000 0.421 11 D N 0.000 120.414 120.400 0.023 0.000 6.856 11 D HA 0.000 4.643 4.640 0.005 0.000 0.175 11 D CA 0.000 54.010 54.000 0.017 0.000 0.868 11 D CB 0.000 40.809 40.800 0.015 0.000 0.688 11 D HN 0.000 nan 8.370 nan 0.000 0.683