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 1l2i_1_D DATA FIRST_RESID 686 DATA SEQUENCE KHKILHRLLQ 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 686 K HA 0.000 nan 4.320 nan 0.000 0.191 686 K C 0.000 176.735 176.600 0.224 0.000 0.988 686 K CA 0.000 56.379 56.287 0.154 0.000 0.838 686 K CB 0.000 32.558 32.500 0.097 0.000 1.064 687 H N 0.856 119.970 119.070 0.073 0.000 2.723 687 H HA 0.651 5.208 4.556 0.000 0.000 0.294 687 H C -0.087 175.223 175.328 -0.031 0.000 1.079 687 H CA 0.993 57.080 56.048 0.065 0.000 1.411 687 H CB 0.677 30.460 29.762 0.036 0.000 1.439 687 H HN 1.026 nan 8.280 nan 0.000 0.474 688 K N 4.778 124.866 120.400 -0.519 0.000 2.371 688 K HA 0.390 4.710 4.320 0.000 0.000 0.251 688 K C 0.715 177.025 176.600 -0.483 0.000 0.934 688 K CA -0.366 55.588 56.287 -0.555 0.000 0.798 688 K CB 0.558 32.570 32.500 -0.814 0.000 1.204 688 K HN 0.704 nan 8.250 nan 0.000 0.427 689 I N 0.904 121.280 120.570 -0.324 0.000 2.286 689 I HA -0.202 3.968 4.170 0.000 0.000 0.248 689 I C 2.381 178.418 176.117 -0.133 0.000 1.115 689 I CA 0.980 62.166 61.300 -0.190 0.000 1.392 689 I CB -0.047 37.889 38.000 -0.107 0.000 1.065 689 I HN 0.761 nan 8.210 nan 0.000 0.418 690 L N 0.721 121.850 121.223 -0.158 0.000 2.042 690 L HA -0.253 4.087 4.340 0.000 0.000 0.210 690 L C 2.471 179.342 176.870 0.001 0.000 1.076 690 L CA 2.063 56.849 54.840 -0.089 0.000 0.749 690 L CB -0.926 41.064 42.059 -0.116 0.000 0.893 690 L HN 0.255 nan 8.230 nan 0.000 0.432 691 H N -1.140 117.879 119.070 -0.085 0.000 2.319 691 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 691 H C 2.372 177.668 175.328 -0.053 0.000 1.092 691 H CA 1.329 57.337 56.048 -0.066 0.000 1.302 691 H CB 0.008 29.723 29.762 -0.079 0.000 1.373 691 H HN 0.308 nan 8.280 nan 0.000 0.497 692 R N 1.109 121.646 120.500 0.061 0.000 2.073 692 R HA -0.132 4.208 4.340 0.000 0.000 0.234 692 R C 2.187 178.501 176.300 0.024 0.000 1.134 692 R CA 1.312 57.431 56.100 0.032 0.000 0.952 692 R CB -0.205 30.098 30.300 0.005 0.000 0.850 692 R HN 0.289 nan 8.270 nan 0.000 0.433 693 L N 0.589 121.818 121.223 0.010 0.000 2.093 693 L HA -0.148 4.192 4.340 0.000 0.000 0.208 693 L C 2.455 179.334 176.870 0.014 0.000 1.085 693 L CA 0.854 55.699 54.840 0.008 0.000 0.755 693 L CB -0.303 41.754 42.059 -0.003 0.000 0.904 693 L HN 0.270 nan 8.230 nan 0.000 0.435 694 L N -0.918 120.320 121.223 0.025 0.000 2.141 694 L HA -0.124 4.216 4.340 0.000 0.000 0.209 694 L C 1.341 178.221 176.870 0.016 0.000 1.094 694 L CA 0.829 55.683 54.840 0.024 0.000 0.763 694 L CB -0.100 41.983 42.059 0.039 0.000 0.908 694 L HN 0.380 nan 8.230 nan 0.000 0.437 695 Q N 0.000 119.811 119.800 0.018 0.000 2.315 695 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 695 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 695 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481