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 2b1z_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 0.000 176.639 176.600 0.065 0.000 0.988 688 K CA 0.000 56.301 56.287 0.023 0.000 0.838 688 K CB 0.000 32.505 32.500 0.009 0.000 1.064 689 I N 3.023 123.621 120.570 0.047 0.000 2.202 689 I HA -0.238 3.933 4.170 0.001 0.000 0.242 689 I C 1.998 178.147 176.117 0.054 0.000 1.091 689 I CA 0.789 62.115 61.300 0.045 0.000 1.368 689 I CB -0.143 37.873 38.000 0.027 0.000 1.058 689 I HN 0.602 nan 8.210 nan 0.000 0.410 690 L N 0.842 122.097 121.223 0.055 0.000 2.013 690 L HA -0.305 4.036 4.340 0.001 0.000 0.212 690 L C 2.602 179.509 176.870 0.062 0.000 1.073 690 L CA 2.174 57.042 54.840 0.048 0.000 0.753 690 L CB -0.997 41.089 42.059 0.045 0.000 0.890 690 L HN 0.276 nan 8.230 nan 0.000 0.432 691 H N -0.884 118.186 119.070 -0.000 0.000 2.319 691 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 691 H C 2.406 177.734 175.328 -0.000 0.000 1.092 691 H CA 2.232 58.280 56.048 -0.000 0.000 1.302 691 H CB 0.035 29.797 29.762 -0.000 0.000 1.373 691 H HN 0.258 nan 8.280 nan 0.000 0.497 692 R N -0.102 120.462 120.500 0.106 0.000 2.073 692 R HA -0.083 4.257 4.340 0.001 0.000 0.234 692 R C 2.000 178.292 176.300 -0.013 0.000 1.134 692 R CA 1.334 57.460 56.100 0.043 0.000 0.952 692 R CB -0.618 29.720 30.300 0.063 0.000 0.850 692 R HN 0.311 nan 8.270 nan 0.000 0.433 693 L N 0.517 121.737 121.223 -0.005 0.000 2.131 693 L HA -0.073 4.267 4.340 0.001 0.000 0.210 693 L C 2.105 178.953 176.870 -0.036 0.000 1.092 693 L CA 1.485 56.317 54.840 -0.014 0.000 0.759 693 L CB -0.898 41.159 42.059 -0.004 0.000 0.903 693 L HN 0.304 nan 8.230 nan 0.000 0.435 694 L N -1.361 119.825 121.223 -0.062 0.000 2.291 694 L HA -0.179 4.161 4.340 0.001 0.000 0.214 694 L C 2.380 179.191 176.870 -0.098 0.000 1.120 694 L CA 0.700 55.492 54.840 -0.081 0.000 0.799 694 L CB -0.111 41.886 42.059 -0.103 0.000 0.925 694 L HN 0.392 nan 8.230 nan 0.000 0.446 695 Q N -1.019 118.712 119.800 -0.115 0.000 2.297 695 Q HA 0.009 4.349 4.340 0.001 0.000 0.203 695 Q C 0.080 176.049 176.000 -0.052 0.000 0.931 695 Q CA 0.275 56.020 55.803 -0.097 0.000 0.885 695 Q CB 0.418 29.088 28.738 -0.114 0.000 0.991 695 Q HN 0.413 nan 8.270 nan 0.000 0.498 696 D N 0.000 120.377 120.400 -0.039 0.000 6.856 696 D HA 0.000 4.640 4.640 0.001 0.000 0.175 696 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 696 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683