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 2qr9_1_D DATA FIRST_RESID 686 DATA SEQUENCE KHKILHRLLQ D 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 0.000 176.570 176.600 -0.050 0.000 0.988 686 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 686 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 687 H N 2.189 121.229 119.070 -0.050 0.000 2.864 687 H HA 0.556 5.112 4.556 0.001 0.000 0.281 687 H C 0.321 175.627 175.328 -0.037 0.000 1.093 687 H CA 0.283 56.285 56.048 -0.076 0.000 1.453 687 H CB 0.021 29.752 29.762 -0.051 0.000 1.462 687 H HN 0.574 nan 8.280 nan 0.000 0.480 688 K N 2.479 122.853 120.400 -0.043 0.000 2.485 688 K HA 0.056 4.376 4.320 0.001 0.000 0.277 688 K C 0.834 177.466 176.600 0.053 0.000 0.990 688 K CA 0.096 56.390 56.287 0.010 0.000 0.994 688 K CB 0.846 33.358 32.500 0.020 0.000 0.906 688 K HN 0.701 nan 8.250 nan 0.000 0.488 689 I N 2.341 122.935 120.570 0.040 0.000 2.264 689 I HA -0.302 3.868 4.170 0.001 0.000 0.248 689 I C 2.113 178.263 176.117 0.056 0.000 1.111 689 I CA 0.917 62.242 61.300 0.043 0.000 1.382 689 I CB -0.180 37.835 38.000 0.026 0.000 1.060 689 I HN 0.558 nan 8.210 nan 0.000 0.418 690 L N 0.356 121.615 121.223 0.060 0.000 2.093 690 L HA -0.249 4.092 4.340 0.001 0.000 0.208 690 L C 2.579 179.491 176.870 0.070 0.000 1.085 690 L CA 1.992 56.863 54.840 0.053 0.000 0.755 690 L CB -0.786 41.300 42.059 0.045 0.000 0.904 690 L HN 0.283 nan 8.230 nan 0.000 0.435 691 H N -0.944 118.126 119.070 -0.000 0.000 2.387 691 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 691 H C 2.453 177.781 175.328 -0.000 0.000 1.090 691 H CA 1.850 57.898 56.048 -0.000 0.000 1.332 691 H CB 0.048 29.810 29.762 -0.000 0.000 1.386 691 H HN 0.236 nan 8.280 nan 0.000 0.516 692 R N 0.252 120.835 120.500 0.138 0.000 2.073 692 R HA -0.055 4.285 4.340 0.001 0.000 0.229 692 R C 2.170 178.471 176.300 0.002 0.000 1.120 692 R CA 1.238 57.380 56.100 0.071 0.000 0.967 692 R CB -0.112 30.238 30.300 0.085 0.000 0.862 692 R HN 0.412 nan 8.270 nan 0.000 0.436 693 L N 0.837 122.064 121.223 0.007 0.000 2.141 693 L HA -0.150 4.190 4.340 0.001 0.000 0.209 693 L C 2.343 179.197 176.870 -0.028 0.000 1.094 693 L CA 0.856 55.693 54.840 -0.006 0.000 0.763 693 L CB -0.362 41.698 42.059 0.002 0.000 0.908 693 L HN 0.247 nan 8.230 nan 0.000 0.437 694 L N -0.546 120.646 121.223 -0.051 0.000 2.275 694 L HA -0.193 4.148 4.340 0.001 0.000 0.215 694 L C 2.478 179.296 176.870 -0.088 0.000 1.119 694 L CA 1.008 55.804 54.840 -0.075 0.000 0.790 694 L CB -0.267 41.731 42.059 -0.102 0.000 0.919 694 L HN 0.382 nan 8.230 nan 0.000 0.443 695 Q N -0.841 118.902 119.800 -0.094 0.000 2.354 695 Q HA -0.006 4.334 4.340 0.001 0.000 0.203 695 Q C 0.125 176.102 176.000 -0.039 0.000 0.933 695 Q CA 0.172 55.931 55.803 -0.074 0.000 0.901 695 Q CB 0.248 28.939 28.738 -0.078 0.000 1.007 695 Q HN 0.472 nan 8.270 nan 0.000 0.495 696 D N 0.000 120.383 120.400 -0.029 0.000 0.000 696 D HA 0.000 4.640 4.640 0.001 0.000 0.000 696 D CA 0.000 53.990 54.000 -0.017 0.000 0.000 696 D CB 0.000 40.794 40.800 -0.010 0.000 0.000 696 D HN 0.000 nan 8.370 nan 0.000 0.000