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 1xv9_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 0.000 176.374 176.600 -0.376 0.000 1.382 685 E CA 0.000 56.197 56.400 -0.339 0.000 0.976 685 E CB 0.000 29.357 29.700 -0.571 0.000 0.812 686 R N 2.231 122.544 120.500 -0.313 0.000 2.276 686 R HA 0.228 4.568 4.340 0.000 0.000 0.195 686 R C -0.084 176.138 176.300 -0.130 0.000 0.908 686 R CA 0.498 56.513 56.100 -0.142 0.000 1.083 686 R CB -0.267 30.026 30.300 -0.011 0.000 1.182 686 R HN 0.774 nan 8.270 nan 0.000 0.608 687 H N 1.190 120.213 119.070 -0.079 0.000 2.592 687 H HA -0.157 4.399 4.556 0.000 0.000 0.323 687 H C 1.250 176.460 175.328 -0.197 0.000 1.117 687 H CA 0.076 56.037 56.048 -0.145 0.000 1.120 687 H CB -0.800 28.840 29.762 -0.203 0.000 1.561 687 H HN 0.621 nan 8.280 nan 0.000 0.409 688 K N 1.410 121.858 120.400 0.080 0.000 2.025 688 K HA -0.043 4.277 4.320 0.000 0.000 0.207 688 K C 1.899 178.562 176.600 0.106 0.000 1.049 688 K CA 1.307 57.689 56.287 0.158 0.000 0.933 688 K CB -0.247 32.334 32.500 0.135 0.000 0.714 688 K HN 0.584 nan 8.250 nan 0.000 0.438 689 I N 0.351 120.954 120.570 0.054 0.000 2.194 689 I HA -0.317 3.853 4.170 0.000 0.000 0.246 689 I C 2.388 178.518 176.117 0.021 0.000 1.093 689 I CA 1.525 62.844 61.300 0.032 0.000 1.355 689 I CB 0.002 38.007 38.000 0.009 0.000 1.046 689 I HN 0.382 nan 8.210 nan 0.000 0.413 690 L N -0.329 120.884 121.223 -0.018 0.000 1.994 690 L HA -0.272 4.068 4.340 0.000 0.000 0.208 690 L C 2.458 179.346 176.870 0.029 0.000 1.071 690 L CA 1.845 56.663 54.840 -0.036 0.000 0.745 690 L CB -1.223 40.774 42.059 -0.104 0.000 0.892 690 L HN 0.279 nan 8.230 nan 0.000 0.431 691 H N -0.549 118.544 119.070 0.038 0.000 2.272 691 H HA -0.320 4.236 4.556 0.000 0.000 0.289 691 H C 2.472 177.811 175.328 0.018 0.000 1.100 691 H CA 2.050 58.116 56.048 0.029 0.000 1.209 691 H CB -0.088 29.693 29.762 0.031 0.000 1.348 691 H HN 0.187 nan 8.280 nan 0.000 0.481 692 R N 0.857 121.452 120.500 0.159 0.000 2.168 692 R HA -0.217 4.123 4.340 0.000 0.000 0.242 692 R C 2.180 178.514 176.300 0.058 0.000 1.123 692 R CA 2.315 58.465 56.100 0.083 0.000 0.928 692 R CB -0.514 29.822 30.300 0.059 0.000 0.873 692 R HN 0.326 nan 8.270 nan 0.000 0.434 693 L N 0.648 121.898 121.223 0.045 0.000 2.275 693 L HA -0.057 4.283 4.340 0.000 0.000 0.215 693 L C 1.095 177.984 176.870 0.032 0.000 1.119 693 L CA 0.444 55.301 54.840 0.029 0.000 0.790 693 L CB -0.135 41.934 42.059 0.016 0.000 0.919 693 L HN 0.303 nan 8.230 nan 0.000 0.443 694 L N 0.672 121.924 121.223 0.049 0.000 2.865 694 L HA 0.119 4.459 4.340 0.000 0.000 0.233 694 L C 0.706 177.608 176.870 0.054 0.000 1.320 694 L CA -0.099 54.770 54.840 0.049 0.000 1.225 694 L CB 0.064 42.157 42.059 0.057 0.000 1.542 694 L HN 0.322 nan 8.230 nan 0.000 0.432 695 Q N -0.557 119.266 119.800 0.038 0.000 2.170 695 Q HA 0.247 4.587 4.340 0.000 0.000 0.165 695 Q C 0.255 176.266 176.000 0.018 0.000 0.599 695 Q CA 0.225 56.045 55.803 0.028 0.000 0.844 695 Q CB 0.991 29.745 28.738 0.026 0.000 1.139 695 Q HN 0.450 nan 8.270 nan 0.000 0.388 696 E N 0.000 120.210 120.200 0.016 0.000 2.725 696 E HA 0.000 4.350 4.350 0.000 0.000 0.291 696 E CA 0.000 56.407 56.400 0.011 0.000 0.976 696 E CB 0.000 29.706 29.700 0.010 0.000 0.812 696 E HN 0.000 nan 8.360 nan 0.000 0.440