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 2qa8_1_C 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 0.000 175.308 175.328 -0.034 0.000 0.993 687 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 687 H CB 0.000 29.696 29.762 -0.110 0.000 1.292 688 K N 1.274 121.390 120.400 -0.473 0.000 2.511 688 K HA 0.006 4.326 4.320 0.000 0.000 0.277 688 K C 0.628 176.946 176.600 -0.469 0.000 1.025 688 K CA 0.656 56.711 56.287 -0.387 0.000 1.112 688 K CB -0.188 32.175 32.500 -0.229 0.000 0.859 688 K HN 0.496 nan 8.250 nan 0.000 0.485 689 I N 2.843 123.290 120.570 -0.205 0.000 2.208 689 I HA -0.286 3.884 4.170 0.000 0.000 0.245 689 I C 1.812 177.878 176.117 -0.085 0.000 1.097 689 I CA 0.878 62.108 61.300 -0.116 0.000 1.363 689 I CB -0.352 37.617 38.000 -0.052 0.000 1.051 689 I HN 0.572 nan 8.210 nan 0.000 0.413 690 L N 0.216 121.397 121.223 -0.070 0.000 1.989 690 L HA -0.288 4.052 4.340 0.000 0.000 0.211 690 L C 2.526 179.394 176.870 -0.003 0.000 1.071 690 L CA 2.103 56.927 54.840 -0.027 0.000 0.749 690 L CB -1.048 41.002 42.059 -0.014 0.000 0.890 690 L HN 0.259 nan 8.230 nan 0.000 0.431 691 H N -0.599 118.397 119.070 -0.123 0.000 2.292 691 H HA -0.235 4.320 4.556 -0.001 0.000 0.292 691 H C 2.514 177.869 175.328 0.046 0.000 1.100 691 H CA 2.613 58.637 56.048 -0.039 0.000 1.238 691 H CB -0.050 29.658 29.762 -0.089 0.000 1.355 691 H HN 0.174 nan 8.280 nan 0.000 0.484 692 R N 0.618 121.202 120.500 0.141 0.000 2.070 692 R HA -0.125 4.215 4.340 0.000 0.000 0.233 692 R C 2.471 178.827 176.300 0.093 0.000 1.137 692 R CA 1.778 58.008 56.100 0.217 0.000 0.945 692 R CB -0.744 29.683 30.300 0.212 0.000 0.845 692 R HN 0.425 nan 8.270 nan 0.000 0.430 693 L N 0.849 122.096 121.223 0.040 0.000 2.081 693 L HA -0.215 4.126 4.340 0.000 0.000 0.212 693 L C 2.564 179.439 176.870 0.009 0.000 1.080 693 L CA 1.121 55.972 54.840 0.019 0.000 0.754 693 L CB -0.368 41.694 42.059 0.004 0.000 0.893 693 L HN 0.224 nan 8.230 nan 0.000 0.433 694 L N -0.492 120.728 121.223 -0.005 0.000 2.201 694 L HA -0.193 4.147 4.340 0.000 0.000 0.212 694 L C 2.504 179.361 176.870 -0.021 0.000 1.105 694 L CA 0.995 55.818 54.840 -0.027 0.000 0.775 694 L CB -0.318 41.701 42.059 -0.068 0.000 0.913 694 L HN 0.433 nan 8.230 nan 0.000 0.440 695 Q N -0.999 118.801 119.800 -0.001 0.000 2.403 695 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 695 Q C -0.122 175.885 176.000 0.012 0.000 0.932 695 Q CA 0.006 55.812 55.803 0.004 0.000 0.945 695 Q CB -0.120 28.632 28.738 0.023 0.000 1.045 695 Q HN 0.440 nan 8.270 nan 0.000 0.511 696 D N 0.000 120.408 120.400 0.013 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 54.007 54.000 0.012 0.000 0.868 696 D CB 0.000 40.808 40.800 0.014 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683