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 1kj2_1_P DATA FIRST_RESID 1 DATA SEQUENCE KVITFIDL 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 0.000 176.587 176.600 -0.021 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 1 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 2 V N 5.005 124.909 119.914 -0.016 0.000 2.715 2 V HA 0.214 4.334 4.120 0.000 0.000 0.299 2 V C 0.740 176.753 176.094 -0.135 0.000 1.054 2 V CA -0.114 62.167 62.300 -0.032 0.000 1.077 2 V CB 0.685 32.530 31.823 0.037 0.000 0.972 2 V HN 0.683 nan 8.190 nan 0.000 0.484 3 I N 4.868 125.289 120.570 -0.248 0.000 3.269 3 I HA 0.242 4.412 4.170 0.000 0.000 0.287 3 I C 0.665 176.419 176.117 -0.605 0.000 1.152 3 I CA -0.030 61.048 61.300 -0.369 0.000 1.263 3 I CB 1.394 39.154 38.000 -0.400 0.000 1.439 3 I HN 0.863 nan 8.210 nan 0.000 0.637 4 T N 1.563 115.816 114.554 -0.500 0.000 2.837 4 T HA 0.458 4.808 4.350 0.000 0.000 0.285 4 T C -0.655 173.717 174.700 -0.547 0.000 0.984 4 T CA -0.507 61.342 62.100 -0.419 0.000 1.049 4 T CB 0.760 69.520 68.868 -0.179 0.000 0.947 4 T HN 0.227 nan 8.240 nan 0.000 0.472 5 F N 2.555 122.505 119.950 -0.000 0.000 2.420 5 F HA 0.512 5.039 4.527 -0.000 0.000 0.342 5 F C 0.973 176.773 175.800 -0.000 0.000 1.113 5 F CA -1.654 56.346 58.000 -0.000 0.000 1.059 5 F CB 0.775 39.775 39.000 -0.000 0.000 1.128 5 F HN 0.689 nan 8.300 nan 0.000 0.475 6 I N -1.005 119.663 120.570 0.163 0.000 3.521 6 I HA 0.498 4.668 4.170 0.000 0.000 0.223 6 I C -0.463 175.712 176.117 0.097 0.000 1.379 6 I CA -0.646 60.712 61.300 0.096 0.000 0.721 6 I CB 0.519 38.554 38.000 0.058 0.000 1.787 6 I HN 0.247 nan 8.210 nan 0.000 0.883 7 D N 0.888 121.324 120.400 0.060 0.000 2.228 7 D HA 0.582 5.222 4.640 0.000 0.000 0.247 7 D C -0.224 176.097 176.300 0.034 0.000 0.995 7 D CA -0.356 53.670 54.000 0.044 0.000 0.903 7 D CB 2.123 42.941 40.800 0.031 0.000 1.205 7 D HN 0.380 nan 8.370 nan 0.000 0.459 8 L N 0.000 121.237 121.223 0.023 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.849 54.840 0.015 0.000 0.813 8 L CB 0.000 42.062 42.059 0.005 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502