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 2qxm_1_D DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.298 175.328 -0.051 0.000 0.993 687 H CA 0.000 55.994 56.048 -0.091 0.000 1.023 687 H CB 0.000 29.718 29.762 -0.074 0.000 1.292 688 K N 1.032 121.405 120.400 -0.045 0.000 2.542 688 K HA 0.139 4.460 4.320 0.001 0.000 0.276 688 K C 1.010 177.633 176.600 0.038 0.000 0.963 688 K CA 0.418 56.709 56.287 0.006 0.000 0.975 688 K CB 0.291 32.810 32.500 0.030 0.000 0.901 688 K HN 0.626 nan 8.250 nan 0.000 0.506 689 I N 2.844 123.436 120.570 0.036 0.000 2.286 689 I HA -0.251 3.920 4.170 0.001 0.000 0.245 689 I C 2.032 178.183 176.117 0.057 0.000 1.104 689 I CA 0.543 61.866 61.300 0.039 0.000 1.397 689 I CB -0.208 37.807 38.000 0.025 0.000 1.072 689 I HN 0.602 nan 8.210 nan 0.000 0.417 690 L N 0.675 121.934 121.223 0.060 0.000 2.083 690 L HA -0.258 4.083 4.340 0.001 0.000 0.209 690 L C 2.571 179.482 176.870 0.069 0.000 1.083 690 L CA 2.033 56.904 54.840 0.052 0.000 0.752 690 L CB -0.947 41.138 42.059 0.042 0.000 0.899 690 L HN 0.268 nan 8.230 nan 0.000 0.433 691 H N -1.155 117.915 119.070 -0.000 0.000 2.352 691 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 691 H C 2.419 177.747 175.328 -0.000 0.000 1.097 691 H CA 1.846 57.894 56.048 -0.000 0.000 1.311 691 H CB 0.102 29.864 29.762 -0.000 0.000 1.377 691 H HN 0.123 nan 8.280 nan 0.000 0.504 692 R N 0.433 121.054 120.500 0.201 0.000 2.073 692 R HA -0.053 4.288 4.340 0.001 0.000 0.229 692 R C 2.385 178.713 176.300 0.046 0.000 1.120 692 R CA 1.074 57.251 56.100 0.128 0.000 0.967 692 R CB -0.356 30.003 30.300 0.097 0.000 0.862 692 R HN 0.429 nan 8.270 nan 0.000 0.436 693 L N 0.672 121.915 121.223 0.034 0.000 2.261 693 L HA -0.152 4.188 4.340 0.001 0.000 0.216 693 L C 2.050 178.914 176.870 -0.009 0.000 1.114 693 L CA 0.892 55.739 54.840 0.011 0.000 0.777 693 L CB -0.282 41.784 42.059 0.012 0.000 0.910 693 L HN 0.168 nan 8.230 nan 0.000 0.440 694 L N -0.643 120.561 121.223 -0.032 0.000 2.612 694 L HA -0.040 4.300 4.340 0.001 0.000 0.230 694 L C 1.582 178.409 176.870 -0.072 0.000 1.140 694 L CA 0.374 55.176 54.840 -0.063 0.000 0.896 694 L CB 0.019 42.014 42.059 -0.107 0.000 1.065 694 L HN 0.347 nan 8.230 nan 0.000 0.447 695 Q N -1.070 118.702 119.800 -0.048 0.000 2.189 695 Q HA 0.184 4.524 4.340 0.001 0.000 0.223 695 Q C 0.317 176.309 176.000 -0.013 0.000 0.828 695 Q CA 0.232 56.014 55.803 -0.034 0.000 0.967 695 Q CB 0.767 29.491 28.738 -0.022 0.000 1.139 695 Q HN 0.518 nan 8.270 nan 0.000 0.497 696 D N 0.000 120.394 120.400 -0.009 0.000 6.856 696 D HA 0.000 4.640 4.640 0.001 0.000 0.175 696 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 696 D CB 0.000 nan 40.800 nan 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683