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 2qgw_1_C 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 0.000 176.260 176.600 -0.566 0.000 0.988 686 K CA 0.000 55.984 56.287 -0.505 0.000 0.838 686 K CB 0.000 32.092 32.500 -0.679 0.000 1.064 687 H N 2.039 121.065 119.070 -0.074 0.000 2.421 687 H HA 0.503 5.058 4.556 -0.000 0.000 0.241 687 H C -0.567 174.755 175.328 -0.009 0.000 1.428 687 H CA -0.729 55.286 56.048 -0.056 0.000 1.136 687 H CB 0.539 30.283 29.762 -0.030 0.000 1.612 687 H HN 0.181 nan 8.280 nan 0.000 0.537 688 K N 0.843 121.284 120.400 0.068 0.000 2.448 688 K HA 0.066 4.386 4.320 -0.000 0.000 0.278 688 K C 0.911 177.604 176.600 0.155 0.000 1.009 688 K CA -0.026 56.347 56.287 0.144 0.000 0.995 688 K CB 0.570 33.227 32.500 0.262 0.000 0.917 688 K HN 0.418 nan 8.250 nan 0.000 0.481 689 I N 2.213 122.847 120.570 0.107 0.000 2.226 689 I HA -0.281 3.888 4.170 -0.000 0.000 0.245 689 I C 1.857 178.021 176.117 0.079 0.000 1.100 689 I CA 0.773 62.121 61.300 0.081 0.000 1.374 689 I CB -0.249 37.782 38.000 0.052 0.000 1.057 689 I HN 0.560 nan 8.210 nan 0.000 0.413 690 L N 0.821 122.085 121.223 0.067 0.000 1.990 690 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 690 L C 2.421 179.301 176.870 0.016 0.000 1.072 690 L CA 2.137 56.989 54.840 0.021 0.000 0.755 690 L CB -0.979 41.070 42.059 -0.018 0.000 0.889 690 L HN 0.203 nan 8.230 nan 0.000 0.432 691 H N -0.381 118.696 119.070 0.013 0.000 2.267 691 H HA -0.270 4.286 4.556 -0.000 0.000 0.291 691 H C 2.310 177.648 175.328 0.016 0.000 1.094 691 H CA 2.788 58.844 56.048 0.012 0.000 1.227 691 H CB -0.172 29.598 29.762 0.013 0.000 1.351 691 H HN 0.440 nan 8.280 nan 0.000 0.483 692 R N 0.576 121.174 120.500 0.163 0.000 2.189 692 R HA -0.009 4.331 4.340 -0.000 0.000 0.218 692 R C 1.809 178.143 176.300 0.057 0.000 1.074 692 R CA 1.208 57.366 56.100 0.096 0.000 0.991 692 R CB -0.303 30.045 30.300 0.081 0.000 0.883 692 R HN 0.295 nan 8.270 nan 0.000 0.457 693 L N 0.598 121.848 121.223 0.046 0.000 2.109 693 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 693 L C 2.358 179.236 176.870 0.014 0.000 1.086 693 L CA 0.968 55.822 54.840 0.024 0.000 0.760 693 L CB -0.341 41.728 42.059 0.016 0.000 0.910 693 L HN 0.194 nan 8.230 nan 0.000 0.437 694 L N -0.295 120.933 121.223 0.008 0.000 1.994 694 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 694 L C 1.483 178.358 176.870 0.008 0.000 1.071 694 L CA 1.059 55.897 54.840 -0.005 0.000 0.745 694 L CB -0.360 41.678 42.059 -0.035 0.000 0.892 694 L HN 0.394 nan 8.230 nan 0.000 0.431 695 Q N 0.274 120.089 119.800 0.025 0.000 3.184 695 Q HA 0.193 4.532 4.340 -0.000 0.000 0.288 695 Q C -1.017 174.997 176.000 0.025 0.000 1.412 695 Q CA -0.084 55.736 55.803 0.028 0.000 0.991 695 Q CB 0.029 28.794 28.738 0.044 0.000 1.688 695 Q HN 0.225 nan 8.270 nan 0.000 0.554 696 D N 0.000 120.410 120.400 0.017 0.000 0.000 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 696 D CA 0.000 54.008 54.000 0.014 0.000 0.000 696 D CB 0.000 40.808 40.800 0.013 0.000 0.000 696 D HN 0.000 nan 8.370 nan 0.000 0.000