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 1h25_1_E DATA FIRST_RESID 869 DATA SEQUENCE PKPLKKLRFD 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 869 P HA 0.000 nan 4.420 nan 0.000 0.216 869 P C 0.000 177.296 177.300 -0.006 0.000 1.155 869 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 869 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 870 K N -0.060 120.336 120.400 -0.007 0.000 2.184 870 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 870 K C -0.954 175.641 176.600 -0.008 0.000 1.048 870 K CA 2.367 58.649 56.287 -0.008 0.000 0.931 870 K CB -1.143 31.354 32.500 -0.007 0.000 0.718 870 K HN 0.430 nan 8.250 nan 0.000 0.465 871 P HA -0.143 nan 4.420 nan 0.000 0.211 871 P C 0.258 177.555 177.300 -0.005 0.000 1.179 871 P CA 0.860 63.958 63.100 -0.003 0.000 0.910 871 P CB -0.162 31.538 31.700 -0.000 0.000 0.785 872 L N -0.046 121.174 121.223 -0.005 0.000 2.513 872 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 872 L C -0.201 176.662 176.870 -0.012 0.000 1.187 872 L CA 0.247 55.083 54.840 -0.006 0.000 0.895 872 L CB -0.452 41.604 42.059 -0.005 0.000 1.147 872 L HN 0.072 nan 8.230 nan 0.000 0.483 873 K N 2.688 123.079 120.400 -0.015 0.000 2.653 873 K HA 0.243 4.563 4.320 -0.000 0.000 0.274 873 K C -1.721 174.861 176.600 -0.030 0.000 0.974 873 K CA -1.025 55.247 56.287 -0.026 0.000 0.868 873 K CB 0.697 33.175 32.500 -0.036 0.000 1.408 873 K HN 0.581 nan 8.250 nan 0.000 0.397 874 K N 3.242 123.619 120.400 -0.038 0.000 2.339 874 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 874 K C -0.705 175.839 176.600 -0.094 0.000 1.050 874 K CA -0.535 55.727 56.287 -0.041 0.000 0.956 874 K CB 0.528 33.008 32.500 -0.033 0.000 0.990 874 K HN 0.593 nan 8.250 nan 0.000 0.475 875 L N 6.178 127.335 121.223 -0.109 0.000 2.315 875 L HA 0.251 4.591 4.340 -0.000 0.000 0.283 875 L C 0.417 177.001 176.870 -0.477 0.000 1.089 875 L CA -0.283 54.373 54.840 -0.306 0.000 0.833 875 L CB 0.632 42.566 42.059 -0.208 0.000 1.170 875 L HN 0.566 nan 8.230 nan 0.000 0.442 876 R N 3.560 123.731 120.500 -0.549 0.000 2.346 876 R HA 0.346 4.686 4.340 -0.000 0.000 0.311 876 R C -0.326 175.589 176.300 -0.642 0.000 0.983 876 R CA -0.268 55.586 56.100 -0.410 0.000 0.880 876 R CB 1.272 31.451 30.300 -0.201 0.000 1.100 876 R HN 0.521 nan 8.270 nan 0.000 0.453 877 F N -0.383 119.567 119.950 -0.000 0.000 2.747 877 F HA 0.075 4.602 4.527 -0.000 0.000 0.305 877 F C 0.889 176.689 175.800 -0.000 0.000 1.065 877 F CA -0.463 57.536 58.000 -0.000 0.000 1.230 877 F CB 0.432 39.432 39.000 -0.000 0.000 1.027 877 F HN 0.420 nan 8.300 nan 0.000 0.607 878 D N 0.000 120.491 120.400 0.151 0.000 6.856 878 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 878 D CA 0.000 54.053 54.000 0.088 0.000 0.868 878 D CB 0.000 40.835 40.800 0.059 0.000 0.688 878 D HN 0.000 nan 8.370 nan 0.000 0.683