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 1t65_1_B DATA FIRST_RESID 920 DATA SEQUENCE HKILHRL 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 920 H HA 0.000 nan 4.556 nan 0.000 0.296 920 H C 0.000 175.300 175.328 -0.046 0.000 0.993 920 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 920 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 921 K N 1.520 121.851 120.400 -0.115 0.000 3.278 921 K HA -0.164 4.156 4.320 0.000 0.000 0.270 921 K C 0.312 176.809 176.600 -0.172 0.000 0.955 921 K CA 0.895 57.126 56.287 -0.092 0.000 0.723 921 K CB -1.944 30.500 32.500 -0.094 0.000 1.382 921 K HN 0.602 nan 8.250 nan 0.000 0.461 922 I N -1.315 118.984 120.570 -0.452 0.000 4.628 922 I HA -0.447 3.723 4.170 0.000 0.000 0.083 922 I C 1.428 177.463 176.117 -0.137 0.000 0.784 922 I CA 1.869 63.002 61.300 -0.279 0.000 1.131 922 I CB -0.516 37.422 38.000 -0.104 0.000 0.779 922 I HN 0.304 nan 8.210 nan 0.000 0.338 923 L N 0.796 121.986 121.223 -0.055 0.000 2.191 923 L HA -0.083 4.257 4.340 0.000 0.000 0.212 923 L C 1.825 178.739 176.870 0.074 0.000 1.103 923 L CA 2.408 57.243 54.840 -0.008 0.000 0.769 923 L CB -1.005 41.047 42.059 -0.011 0.000 0.908 923 L HN 0.813 nan 8.230 nan 0.000 0.438 924 H N -0.238 118.792 119.070 -0.067 0.000 4.988 924 H HA -0.320 4.236 4.556 -0.000 0.000 0.062 924 H C 1.535 176.845 175.328 -0.030 0.000 0.573 924 H CA 2.228 58.248 56.048 -0.047 0.000 0.989 924 H CB -0.868 28.868 29.762 -0.044 0.000 0.461 924 H HN 0.339 nan 8.280 nan 0.000 0.781 925 R N 1.509 121.986 120.500 -0.039 0.000 3.385 925 R HA 0.464 4.804 4.340 0.000 0.000 0.236 925 R C 0.994 177.251 176.300 -0.072 0.000 1.663 925 R CA 0.328 56.373 56.100 -0.092 0.000 1.444 925 R CB -0.507 29.787 30.300 -0.010 0.000 1.218 925 R HN 0.360 nan 8.270 nan 0.000 0.575 926 L N 0.000 121.175 121.223 -0.080 0.000 2.949 926 L HA 0.000 4.340 4.340 0.000 0.000 0.249 926 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 926 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 926 L HN 0.000 nan 8.230 nan 0.000 0.502