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 1k7l_1_D DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL QEG 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 0.000 176.462 176.600 -0.231 0.000 1.382 685 E CA 0.000 56.302 56.400 -0.164 0.000 0.976 685 E CB 0.000 29.751 29.700 0.085 0.000 0.812 686 R N 0.450 120.938 120.500 -0.020 0.000 1.252 686 R HA -0.334 4.005 4.340 -0.001 0.000 0.031 686 R C -0.143 176.261 176.300 0.173 0.000 0.958 686 R CA 3.050 59.164 56.100 0.023 0.000 1.965 686 R CB -2.276 28.001 30.300 -0.038 0.000 0.201 686 R HN 0.716 nan 8.270 nan 0.000 0.724 687 H N -1.571 117.568 119.070 0.114 0.000 2.636 687 H HA -0.212 4.344 4.556 -0.000 0.000 0.312 687 H C 1.380 176.828 175.328 0.201 0.000 1.106 687 H CA 1.757 57.884 56.048 0.132 0.000 1.139 687 H CB -1.378 28.448 29.762 0.106 0.000 1.423 687 H HN 0.754 nan 8.280 nan 0.000 0.407 688 K N 0.753 121.266 120.400 0.188 0.000 2.052 688 K HA -0.212 4.108 4.320 -0.001 0.000 0.215 688 K C 1.932 178.623 176.600 0.152 0.000 1.053 688 K CA 2.098 58.463 56.287 0.130 0.000 0.934 688 K CB -0.700 31.822 32.500 0.037 0.000 0.717 688 K HN 0.572 nan 8.250 nan 0.000 0.450 689 I N 0.016 120.654 120.570 0.114 0.000 2.179 689 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 689 I C 2.695 178.869 176.117 0.096 0.000 1.088 689 I CA 1.313 62.666 61.300 0.088 0.000 1.357 689 I CB -0.246 37.791 38.000 0.061 0.000 1.051 689 I HN 0.297 nan 8.210 nan 0.000 0.409 690 L N 0.176 121.463 121.223 0.106 0.000 2.127 690 L HA -0.265 4.075 4.340 -0.001 0.000 0.211 690 L C 2.800 179.691 176.870 0.034 0.000 1.089 690 L CA 1.416 56.287 54.840 0.051 0.000 0.757 690 L CB -0.534 41.544 42.059 0.032 0.000 0.899 690 L HN 0.367 nan 8.230 nan 0.000 0.434 691 H N 0.150 119.245 119.070 0.042 0.000 2.357 691 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 691 H C 2.384 177.724 175.328 0.019 0.000 1.082 691 H CA 1.682 57.748 56.048 0.030 0.000 1.342 691 H CB 0.183 29.970 29.762 0.042 0.000 1.389 691 H HN 0.346 nan 8.280 nan 0.000 0.511 692 R N 0.040 120.635 120.500 0.159 0.000 2.092 692 R HA -0.032 4.308 4.340 -0.001 0.000 0.231 692 R C 2.638 178.971 176.300 0.056 0.000 1.119 692 R CA 0.629 56.782 56.100 0.088 0.000 0.970 692 R CB -0.102 30.236 30.300 0.063 0.000 0.864 692 R HN 0.218 nan 8.270 nan 0.000 0.440 693 L N 0.481 121.731 121.223 0.046 0.000 2.141 693 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 693 L C 1.985 178.863 176.870 0.013 0.000 1.094 693 L CA 0.969 55.823 54.840 0.024 0.000 0.763 693 L CB -0.213 41.856 42.059 0.016 0.000 0.908 693 L HN 0.208 nan 8.230 nan 0.000 0.437 694 L N -0.870 120.359 121.223 0.010 0.000 2.492 694 L HA -0.083 4.257 4.340 -0.001 0.000 0.223 694 L C 2.526 179.403 176.870 0.011 0.000 1.132 694 L CA 0.068 54.905 54.840 -0.005 0.000 0.850 694 L CB -0.234 41.800 42.059 -0.040 0.000 0.966 694 L HN 0.316 nan 8.230 nan 0.000 0.454 695 Q N 0.708 120.526 119.800 0.030 0.000 1.969 695 Q HA -0.151 4.189 4.340 -0.001 0.000 0.198 695 Q C 1.457 177.468 176.000 0.019 0.000 0.978 695 Q CA 1.835 57.657 55.803 0.032 0.000 0.830 695 Q CB 0.116 28.878 28.738 0.041 0.000 0.896 695 Q HN 0.639 nan 8.270 nan 0.000 0.431 696 E N -1.453 118.757 120.200 0.016 0.000 3.777 696 E HA 0.312 4.661 4.350 -0.001 0.000 0.247 696 E C 0.576 177.182 176.600 0.009 0.000 1.256 696 E CA 0.594 57.000 56.400 0.011 0.000 1.786 696 E CB -0.389 29.318 29.700 0.011 0.000 1.722 696 E HN 0.176 nan 8.360 nan 0.000 0.810 697 G N 0.000 108.806 108.800 0.010 0.000 0.000 697 G HA2 0.000 3.960 3.960 -0.001 0.000 0.000 697 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 697 G CA 0.000 45.105 45.100 0.008 0.000 0.000 697 G HN 0.000 nan 8.290 nan 0.000 0.000