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 2qzo_1_D DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.635 176.600 0.058 0.000 0.988 688 K CA 0.000 56.292 56.287 0.008 0.000 0.838 688 K CB 0.000 32.504 32.500 0.006 0.000 1.064 689 I N 3.081 123.677 120.570 0.042 0.000 2.226 689 I HA -0.226 3.945 4.170 0.001 0.000 0.245 689 I C 1.891 178.042 176.117 0.056 0.000 1.100 689 I CA 0.921 62.246 61.300 0.043 0.000 1.374 689 I CB -0.125 37.890 38.000 0.026 0.000 1.057 689 I HN 0.606 nan 8.210 nan 0.000 0.413 690 L N 0.410 121.669 121.223 0.060 0.000 2.093 690 L HA -0.241 4.099 4.340 0.001 0.000 0.208 690 L C 2.553 179.465 176.870 0.070 0.000 1.085 690 L CA 1.945 56.817 54.840 0.052 0.000 0.755 690 L CB -0.808 41.277 42.059 0.044 0.000 0.904 690 L HN 0.240 nan 8.230 nan 0.000 0.435 691 H N -0.936 118.134 119.070 -0.000 0.000 2.352 691 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 691 H C 2.453 177.781 175.328 -0.000 0.000 1.097 691 H CA 1.940 57.988 56.048 -0.000 0.000 1.311 691 H CB 0.071 29.833 29.762 -0.000 0.000 1.377 691 H HN 0.149 nan 8.280 nan 0.000 0.504 692 R N 0.316 120.897 120.500 0.135 0.000 2.073 692 R HA -0.074 4.267 4.340 0.001 0.000 0.229 692 R C 2.350 178.655 176.300 0.009 0.000 1.120 692 R CA 1.277 57.417 56.100 0.067 0.000 0.967 692 R CB -0.347 29.997 30.300 0.073 0.000 0.862 692 R HN 0.415 nan 8.270 nan 0.000 0.436 693 L N 0.674 121.903 121.223 0.010 0.000 2.131 693 L HA -0.166 4.175 4.340 0.001 0.000 0.210 693 L C 2.410 179.266 176.870 -0.023 0.000 1.092 693 L CA 0.910 55.749 54.840 -0.003 0.000 0.759 693 L CB -0.300 41.761 42.059 0.004 0.000 0.903 693 L HN 0.190 nan 8.230 nan 0.000 0.435 694 L N -0.879 120.318 121.223 -0.044 0.000 2.275 694 L HA -0.196 4.145 4.340 0.001 0.000 0.215 694 L C 2.456 179.281 176.870 -0.076 0.000 1.119 694 L CA 1.073 55.874 54.840 -0.065 0.000 0.790 694 L CB -0.221 41.780 42.059 -0.095 0.000 0.919 694 L HN 0.351 nan 8.230 nan 0.000 0.443 695 Q N -1.141 118.609 119.800 -0.083 0.000 2.339 695 Q HA -0.001 4.340 4.340 0.001 0.000 0.205 695 Q C 0.287 176.265 176.000 -0.036 0.000 0.925 695 Q CA -0.037 55.724 55.803 -0.069 0.000 0.898 695 Q CB 0.349 29.040 28.738 -0.079 0.000 1.013 695 Q HN 0.396 nan 8.270 nan 0.000 0.504 696 D N 0.000 120.385 120.400 -0.025 0.000 6.856 696 D HA 0.000 4.640 4.640 0.001 0.000 0.175 696 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 696 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683