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 1xvp_1_H DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL QE 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.304 176.600 -0.493 0.000 1.382 685 E CA 0.000 56.153 56.400 -0.411 0.000 0.976 685 E CB 0.000 29.369 29.700 -0.551 0.000 0.812 686 R N 2.422 122.740 120.500 -0.303 0.000 2.140 686 R HA 0.069 4.409 4.340 0.000 0.000 0.213 686 R C 0.066 176.254 176.300 -0.187 0.000 1.059 686 R CA 1.078 57.062 56.100 -0.193 0.000 1.000 686 R CB -0.585 29.665 30.300 -0.084 0.000 0.910 686 R HN 0.698 nan 8.270 nan 0.000 0.455 687 H N 0.508 119.494 119.070 -0.140 0.000 2.484 687 H HA -0.164 4.392 4.556 0.000 0.000 0.321 687 H C 1.324 176.458 175.328 -0.324 0.000 1.065 687 H CA 0.077 56.002 56.048 -0.205 0.000 1.118 687 H CB -0.926 28.702 29.762 -0.223 0.000 1.511 687 H HN 0.626 nan 8.280 nan 0.000 0.403 688 K N 1.014 121.358 120.400 -0.094 0.000 2.152 688 K HA -0.082 4.238 4.320 0.000 0.000 0.206 688 K C 1.857 178.423 176.600 -0.058 0.000 1.048 688 K CA 1.576 57.808 56.287 -0.092 0.000 0.933 688 K CB -0.089 32.398 32.500 -0.022 0.000 0.721 688 K HN 0.589 nan 8.250 nan 0.000 0.447 689 I N 0.185 120.729 120.570 -0.043 0.000 2.202 689 I HA -0.212 3.958 4.170 0.000 0.000 0.242 689 I C 2.443 178.552 176.117 -0.013 0.000 1.091 689 I CA 0.974 62.262 61.300 -0.020 0.000 1.368 689 I CB -0.047 37.939 38.000 -0.023 0.000 1.058 689 I HN 0.282 nan 8.210 nan 0.000 0.410 690 L N -0.283 120.912 121.223 -0.046 0.000 1.989 690 L HA -0.313 4.028 4.340 0.000 0.000 0.211 690 L C 2.515 179.444 176.870 0.098 0.000 1.071 690 L CA 1.811 56.648 54.840 -0.005 0.000 0.749 690 L CB -1.223 40.813 42.059 -0.039 0.000 0.890 690 L HN 0.325 nan 8.230 nan 0.000 0.431 691 H N -0.764 118.324 119.070 0.030 0.000 2.325 691 H HA -0.291 4.265 4.556 0.000 0.000 0.293 691 H C 2.494 177.831 175.328 0.016 0.000 1.106 691 H CA 1.575 57.639 56.048 0.025 0.000 1.247 691 H CB -0.079 29.701 29.762 0.030 0.000 1.359 691 H HN 0.233 nan 8.280 nan 0.000 0.488 692 R N 1.116 121.704 120.500 0.147 0.000 2.143 692 R HA -0.208 4.132 4.340 0.000 0.000 0.239 692 R C 2.306 178.639 176.300 0.055 0.000 1.126 692 R CA 2.121 58.268 56.100 0.078 0.000 0.927 692 R CB -0.440 29.889 30.300 0.049 0.000 0.860 692 R HN 0.285 nan 8.270 nan 0.000 0.433 693 L N 0.588 121.839 121.223 0.046 0.000 2.131 693 L HA -0.105 4.235 4.340 0.000 0.000 0.210 693 L C 1.324 178.214 176.870 0.032 0.000 1.092 693 L CA 0.618 55.477 54.840 0.031 0.000 0.759 693 L CB -0.308 41.764 42.059 0.021 0.000 0.903 693 L HN 0.275 nan 8.230 nan 0.000 0.435 694 L N 1.155 122.407 121.223 0.047 0.000 2.511 694 L HA 0.019 4.359 4.340 0.000 0.000 0.239 694 L C 0.876 177.759 176.870 0.022 0.000 1.400 694 L CA -0.078 54.785 54.840 0.038 0.000 1.226 694 L CB -0.221 41.872 42.059 0.057 0.000 1.475 694 L HN 0.382 nan 8.230 nan 0.000 0.428 695 Q N -0.437 119.372 119.800 0.016 0.000 2.170 695 Q HA 0.218 4.559 4.340 0.000 0.000 0.165 695 Q C 0.281 176.283 176.000 0.003 0.000 0.599 695 Q CA 0.176 55.983 55.803 0.006 0.000 0.844 695 Q CB 0.649 29.392 28.738 0.009 0.000 1.139 695 Q HN 0.464 nan 8.270 nan 0.000 0.388 696 E N 0.000 120.204 120.200 0.006 0.000 2.725 696 E HA 0.000 4.350 4.350 0.000 0.000 0.291 696 E CA 0.000 56.403 56.400 0.004 0.000 0.976 696 E CB 0.000 29.703 29.700 0.005 0.000 0.812 696 E HN 0.000 nan 8.360 nan 0.000 0.440