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 3dxc_1_D DATA FIRST_RESID 667 DATA SEQUENCE VTPEERHLSK MQQNGYENPT YKFFEQ 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 667 V HA 0.000 nan 4.120 nan 0.000 0.244 667 V C 0.000 176.102 176.094 0.013 0.000 1.182 667 V CA 0.000 62.304 62.300 0.007 0.000 1.235 667 V CB 0.000 31.824 31.823 0.002 0.000 1.184 668 T N 0.689 115.253 114.554 0.018 0.000 2.855 668 T HA 0.293 4.643 4.350 0.000 0.000 0.314 668 T C -1.049 173.678 174.700 0.045 0.000 1.077 668 T CA -0.421 61.695 62.100 0.026 0.000 1.095 668 T CB 1.442 70.323 68.868 0.023 0.000 0.987 668 T HN 0.311 nan 8.240 nan 0.000 0.546 669 P HA -0.084 nan 4.420 nan 0.000 0.215 669 P C 1.477 178.886 177.300 0.182 0.000 1.153 669 P CA 1.167 64.344 63.100 0.129 0.000 0.853 669 P CB 0.047 31.811 31.700 0.106 0.000 0.788 670 E N 0.116 120.372 120.200 0.093 0.000 2.085 670 E HA -0.239 4.111 4.350 0.000 0.000 0.194 670 E C 1.804 178.455 176.600 0.086 0.000 0.994 670 E CA 1.235 57.679 56.400 0.073 0.000 0.801 670 E CB -0.234 29.482 29.700 0.026 0.000 0.743 670 E HN 0.276 nan 8.360 nan 0.000 0.453 671 E N 0.110 120.346 120.200 0.059 0.000 2.077 671 E HA -0.208 4.142 4.350 0.000 0.000 0.193 671 E C 2.250 178.871 176.600 0.035 0.000 0.989 671 E CA 0.951 57.376 56.400 0.041 0.000 0.800 671 E CB -0.110 29.605 29.700 0.024 0.000 0.746 671 E HN 0.144 nan 8.360 nan 0.000 0.452 672 R N 0.165 120.681 120.500 0.027 0.000 2.073 672 R HA -0.161 4.179 4.340 0.000 0.000 0.234 672 R C 2.302 178.562 176.300 -0.067 0.000 1.134 672 R CA 1.399 57.479 56.100 -0.034 0.000 0.952 672 R CB -0.108 30.146 30.300 -0.078 0.000 0.850 672 R HN 0.320 nan 8.270 nan 0.000 0.433 673 H N 0.484 119.554 119.070 0.000 0.000 2.293 673 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 673 H C 2.290 177.617 175.328 -0.001 0.000 1.082 673 H CA 1.861 57.908 56.048 -0.003 0.000 1.308 673 H CB -0.226 29.528 29.762 -0.012 0.000 1.375 673 H HN 0.229 nan 8.280 nan 0.000 0.495 674 L N 0.131 121.425 121.223 0.119 0.000 2.013 674 L HA -0.226 4.115 4.340 0.000 0.000 0.212 674 L C 2.784 179.678 176.870 0.040 0.000 1.073 674 L CA 1.110 55.988 54.840 0.063 0.000 0.753 674 L CB -0.338 41.748 42.059 0.045 0.000 0.890 674 L HN 0.149 nan 8.230 nan 0.000 0.432 675 S N -0.589 115.126 115.700 0.026 0.000 2.359 675 S HA -0.175 4.295 4.470 0.000 0.000 0.224 675 S C 1.920 176.528 174.600 0.014 0.000 1.035 675 S CA 1.205 59.413 58.200 0.013 0.000 1.018 675 S CB -0.099 63.102 63.200 0.002 0.000 0.876 675 S HN 0.307 nan 8.310 nan 0.000 0.448 676 K N 1.039 121.444 120.400 0.007 0.000 2.063 676 K HA 0.030 4.350 4.320 0.000 0.000 0.208 676 K C 1.995 178.621 176.600 0.043 0.000 1.048 676 K CA 0.937 57.234 56.287 0.016 0.000 0.928 676 K CB -0.579 31.920 32.500 -0.001 0.000 0.713 676 K HN 0.363 nan 8.250 nan 0.000 0.442 677 M N 1.263 120.894 119.600 0.052 0.000 2.213 677 M HA -0.139 4.341 4.480 0.000 0.000 0.263 677 M C 2.026 178.355 176.300 0.048 0.000 1.062 677 M CA 1.568 56.904 55.300 0.060 0.000 1.105 677 M CB -0.720 31.912 32.600 0.053 0.000 1.385 677 M HN 0.235 nan 8.290 nan 0.000 0.417 678 Q N -0.817 119.004 119.800 0.035 0.000 2.123 678 Q HA -0.108 4.232 4.340 0.000 0.000 0.196 678 Q C 2.196 178.211 176.000 0.025 0.000 0.958 678 Q CA 0.835 56.655 55.803 0.027 0.000 0.841 678 Q CB 0.125 28.875 28.738 0.021 0.000 0.915 678 Q HN 0.504 nan 8.270 nan 0.000 0.455 679 Q N 0.317 120.132 119.800 0.024 0.000 2.062 679 Q HA -0.051 4.290 4.340 0.000 0.000 0.196 679 Q C 1.102 177.116 176.000 0.024 0.000 0.967 679 Q CA 1.347 57.162 55.803 0.020 0.000 0.832 679 Q CB -0.021 28.726 28.738 0.015 0.000 0.899 679 Q HN 0.433 nan 8.270 nan 0.000 0.442 680 N N -0.830 117.890 118.700 0.034 0.000 2.348 680 N HA 0.198 4.938 4.740 0.000 0.000 0.183 680 N C 0.712 176.255 175.510 0.055 0.000 1.094 680 N CA 0.434 53.507 53.050 0.039 0.000 0.885 680 N CB 1.033 39.545 38.487 0.041 0.000 1.065 680 N HN 0.247 nan 8.380 nan 0.000 0.472 681 G N 0.986 109.829 108.800 0.072 0.000 2.569 681 G HA2 -0.327 3.633 3.960 0.000 0.000 0.259 681 G HA3 -0.327 3.633 3.960 0.000 0.000 0.259 681 G C -0.970 174.039 174.900 0.182 0.000 1.263 681 G CA 0.146 45.307 45.100 0.103 0.000 0.928 681 G HN 0.332 nan 8.290 nan 0.000 0.572 682 Y N 1.012 121.325 120.300 0.021 0.000 2.358 682 Y HA 0.565 5.115 4.550 -0.000 0.000 0.324 682 Y C -0.556 175.362 175.900 0.030 0.000 1.123 682 Y CA -0.652 57.466 58.100 0.029 0.000 1.067 682 Y CB 1.324 39.803 38.460 0.032 0.000 1.230 682 Y HN 0.650 nan 8.280 nan 0.000 0.429 683 E N 4.157 124.101 120.200 -0.427 0.000 2.167 683 E HA 0.109 4.459 4.350 0.000 0.000 0.284 683 E C -0.846 175.428 176.600 -0.543 0.000 1.016 683 E CA -0.790 55.417 56.400 -0.321 0.000 0.817 683 E CB 0.755 30.349 29.700 -0.176 0.000 1.080 683 E HN 0.467 nan 8.360 nan 0.000 0.397 684 N N 4.911 123.494 118.700 -0.195 0.000 2.431 684 N HA 0.017 4.757 4.740 0.000 0.000 0.265 684 N C -1.634 173.891 175.510 0.025 0.000 1.184 684 N CA -1.813 51.219 53.050 -0.030 0.000 0.943 684 N CB 0.816 39.386 38.487 0.139 0.000 1.080 684 N HN 0.241 nan 8.380 nan 0.000 0.477 685 P HA -0.054 nan 4.420 nan 0.000 0.223 685 P C 0.739 178.123 177.300 0.139 0.000 1.151 685 P CA 0.941 64.075 63.100 0.057 0.000 0.787 685 P CB 0.228 31.958 31.700 0.050 0.000 0.788 686 T N -0.684 113.970 114.554 0.166 0.000 2.674 686 T HA -0.203 4.147 4.350 0.000 0.000 0.265 686 T C 1.724 176.631 174.700 0.345 0.000 1.039 686 T CA 1.276 63.499 62.100 0.205 0.000 1.150 686 T CB -1.219 67.790 68.868 0.234 0.000 0.864 686 T HN 0.066 nan 8.240 nan 0.000 0.427 687 Y N 1.969 122.390 120.300 0.202 0.000 2.224 687 Y HA -0.058 4.492 4.550 0.000 0.000 0.289 687 Y C 2.478 178.481 175.900 0.171 0.000 1.146 687 Y CA 1.383 59.600 58.100 0.194 0.000 1.182 687 Y CB -0.152 38.374 38.460 0.111 0.000 0.983 687 Y HN 0.020 nan 8.280 nan 0.000 0.524 688 K N -0.721 119.762 120.400 0.139 0.000 2.057 688 K HA -0.207 4.113 4.320 0.000 0.000 0.207 688 K C 2.074 178.670 176.600 -0.006 0.000 1.049 688 K CA 1.493 57.790 56.287 0.016 0.000 0.931 688 K CB -0.531 32.001 32.500 0.054 0.000 0.714 688 K HN 0.363 nan 8.250 nan 0.000 0.440 689 F N 0.645 120.543 119.950 -0.088 0.000 2.051 689 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 689 F C 1.546 177.242 175.800 -0.174 0.000 1.122 689 F CA 1.480 59.379 58.000 -0.168 0.000 1.201 689 F CB -0.433 38.403 39.000 -0.273 0.000 0.978 689 F HN -0.062 nan 8.300 nan 0.000 0.472 690 F N 0.853 120.995 119.950 0.320 0.000 2.722 690 F HA -0.034 4.493 4.527 0.000 0.000 0.298 690 F C 1.985 177.740 175.800 -0.076 0.000 1.175 690 F CA 0.777 58.879 58.000 0.169 0.000 1.462 690 F CB -0.842 38.237 39.000 0.132 0.000 1.111 690 F HN 0.074 nan 8.300 nan 0.000 0.592 691 E N -0.307 119.865 120.200 -0.046 0.000 2.481 691 E HA -0.017 4.333 4.350 0.000 0.000 0.195 691 E C 0.348 176.878 176.600 -0.116 0.000 1.047 691 E CA 0.433 56.734 56.400 -0.165 0.000 0.867 691 E CB 0.166 29.700 29.700 -0.278 0.000 0.858 691 E HN 0.341 nan 8.360 nan 0.000 0.513 692 Q N 0.000 119.715 119.800 -0.142 0.000 2.315 692 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 692 Q CA 0.000 55.702 55.803 -0.168 0.000 1.022 692 Q CB 0.000 28.594 28.738 -0.240 0.000 1.108 692 Q HN 0.000 nan 8.270 nan 0.000 0.481