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 2aze_1_C DATA FIRST_RESID 829 DATA SEQUENCE SRILVSIGES FGTSEKFQKI NQMVCNSDRV LKRSAEGSNP PKPL 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 829 S HA 0.000 nan 4.470 nan 0.000 0.327 829 S C 0.000 174.607 174.600 0.011 0.000 1.055 829 S CA 0.000 58.206 58.200 0.010 0.000 1.107 829 S CB 0.000 63.204 63.200 0.007 0.000 0.593 830 R N 2.021 122.530 120.500 0.015 0.000 2.695 830 R HA 0.423 4.763 4.340 0.000 0.000 0.288 830 R C -1.847 174.467 176.300 0.024 0.000 1.344 830 R CA -0.231 55.879 56.100 0.017 0.000 1.005 830 R CB 0.354 30.662 30.300 0.014 0.000 1.233 830 R HN 0.112 nan 8.270 nan 0.000 0.442 831 I N 4.977 125.565 120.570 0.031 0.000 2.378 831 I HA 0.355 4.525 4.170 0.000 0.000 0.291 831 I C -0.666 175.482 176.117 0.053 0.000 0.992 831 I CA -1.006 60.320 61.300 0.043 0.000 1.154 831 I CB 1.420 39.454 38.000 0.056 0.000 1.315 831 I HN 0.468 nan 8.210 nan 0.000 0.448 832 L N 8.755 130.007 121.223 0.049 0.000 2.329 832 L HA 0.806 5.146 4.340 0.000 0.000 0.279 832 L C -0.526 176.378 176.870 0.057 0.000 1.014 832 L CA -0.361 54.509 54.840 0.051 0.000 0.814 832 L CB 1.687 43.767 42.059 0.035 0.000 1.257 832 L HN 0.416 nan 8.230 nan 0.000 0.424 833 V N 0.637 120.594 119.914 0.071 0.000 3.114 833 V HA 0.733 4.853 4.120 0.000 0.000 0.308 833 V C -0.420 175.699 176.094 0.043 0.000 1.168 833 V CA -0.725 61.605 62.300 0.049 0.000 1.015 833 V CB 1.685 33.533 31.823 0.043 0.000 1.050 833 V HN 0.726 nan 8.190 nan 0.000 0.433 834 S N 2.921 118.626 115.700 0.008 0.000 2.462 834 S HA 0.624 5.094 4.470 0.000 0.000 0.294 834 S C -0.122 174.469 174.600 -0.014 0.000 1.144 834 S CA -0.506 57.697 58.200 0.005 0.000 1.088 834 S CB 1.169 64.367 63.200 -0.004 0.000 1.009 834 S HN 0.624 nan 8.310 nan 0.000 0.484 835 I N 3.535 124.111 120.570 0.009 0.000 2.352 835 I HA 0.297 4.467 4.170 0.000 0.000 0.303 835 I C 1.227 177.329 176.117 -0.025 0.000 1.194 835 I CA 0.242 61.543 61.300 0.001 0.000 1.518 835 I CB -1.095 36.928 38.000 0.038 0.000 1.489 835 I HN 1.007 nan 8.210 nan 0.000 0.702 836 G N 4.561 113.326 108.800 -0.057 0.000 3.977 836 G HA2 -0.010 3.950 3.960 0.000 0.000 0.224 836 G HA3 -0.010 3.950 3.960 0.000 0.000 0.224 836 G C -0.275 174.571 174.900 -0.090 0.000 0.978 836 G CA -0.619 44.442 45.100 -0.065 0.000 1.222 836 G HN 0.410 nan 8.290 nan 0.000 0.696 837 E N 0.339 120.464 120.200 -0.125 0.000 2.325 837 E HA 0.605 4.955 4.350 0.000 0.000 0.248 837 E C 1.066 177.514 176.600 -0.253 0.000 0.912 837 E CA -0.430 55.880 56.400 -0.150 0.000 0.782 837 E CB 1.064 30.711 29.700 -0.088 0.000 1.264 837 E HN -0.038 nan 8.360 nan 0.000 0.417 838 S N 3.520 118.959 115.700 -0.435 0.000 2.547 838 S HA 0.092 4.562 4.470 0.000 0.000 0.235 838 S C -0.123 174.077 174.600 -0.667 0.000 0.980 838 S CA 0.556 58.398 58.200 -0.596 0.000 0.941 838 S CB -0.139 62.617 63.200 -0.740 0.000 0.763 838 S HN 0.400 nan 8.310 nan 0.000 0.532 839 F N -0.841 119.070 119.950 -0.064 0.000 2.546 839 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 839 F C 1.392 177.143 175.800 -0.082 0.000 1.076 839 F CA -0.451 57.511 58.000 -0.062 0.000 0.928 839 F CB 1.509 40.483 39.000 -0.043 0.000 1.189 839 F HN 0.048 nan 8.300 nan 0.000 0.465 840 G N 0.714 109.579 108.800 0.108 0.000 2.640 840 G HA2 -0.388 3.572 3.960 0.000 0.000 0.226 840 G HA3 -0.388 3.572 3.960 0.000 0.000 0.226 840 G C 1.141 175.990 174.900 -0.085 0.000 1.222 840 G CA 0.530 45.640 45.100 0.018 0.000 0.729 840 G HN 0.653 nan 8.290 nan 0.000 0.516 841 T N 1.633 116.073 114.554 -0.189 0.000 2.594 841 T HA -0.225 4.125 4.350 0.000 0.000 0.266 841 T C 2.530 176.897 174.700 -0.555 0.000 1.070 841 T CA 2.791 64.610 62.100 -0.468 0.000 1.166 841 T CB -0.698 67.832 68.868 -0.563 0.000 0.862 841 T HN 0.587 nan 8.240 nan 0.000 0.436 842 S N 1.156 116.670 115.700 -0.311 0.000 2.359 842 S HA -0.140 4.330 4.470 0.000 0.000 0.224 842 S C 2.151 176.760 174.600 0.015 0.000 1.035 842 S CA 1.424 59.561 58.200 -0.104 0.000 1.018 842 S CB -0.360 62.822 63.200 -0.031 0.000 0.876 842 S HN 0.610 nan 8.310 nan 0.000 0.448 843 E N 0.733 120.930 120.200 -0.005 0.000 2.106 843 E HA -0.055 4.295 4.350 0.000 0.000 0.192 843 E C 2.075 178.705 176.600 0.051 0.000 0.984 843 E CA 0.832 57.250 56.400 0.030 0.000 0.806 843 E CB -0.008 29.705 29.700 0.021 0.000 0.750 843 E HN 0.358 nan 8.360 nan 0.000 0.458 844 K N -0.089 120.330 120.400 0.030 0.000 2.167 844 K HA 0.008 4.328 4.320 0.000 0.000 0.203 844 K C 1.706 178.435 176.600 0.216 0.000 1.052 844 K CA 0.653 56.986 56.287 0.076 0.000 0.956 844 K CB 0.006 32.525 32.500 0.032 0.000 0.735 844 K HN 0.111 nan 8.250 nan 0.000 0.451 845 F N 0.649 120.606 119.950 0.012 0.000 2.134 845 F HA -0.255 4.272 4.527 0.000 0.000 0.299 845 F C 2.464 178.269 175.800 0.008 0.000 1.097 845 F CA 0.460 58.465 58.000 0.008 0.000 1.264 845 F CB 0.136 39.140 39.000 0.006 0.000 1.001 845 F HN 0.096 nan 8.300 nan 0.000 0.479 846 Q N 0.776 120.705 119.800 0.214 0.000 2.172 846 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 846 Q C 1.852 177.900 176.000 0.081 0.000 0.964 846 Q CA 1.268 57.140 55.803 0.115 0.000 0.855 846 Q CB -0.065 28.725 28.738 0.086 0.000 0.918 846 Q HN 0.242 nan 8.270 nan 0.000 0.444 847 K N -0.365 120.086 120.400 0.085 0.000 2.097 847 K HA -0.055 4.266 4.320 0.000 0.000 0.205 847 K C 1.978 178.613 176.600 0.059 0.000 1.050 847 K CA 1.092 57.416 56.287 0.062 0.000 0.938 847 K CB -0.104 32.429 32.500 0.056 0.000 0.718 847 K HN 0.231 nan 8.250 nan 0.000 0.442 848 I N 2.010 122.630 120.570 0.082 0.000 2.163 848 I HA -0.329 3.841 4.170 0.000 0.000 0.243 848 I C 1.689 177.818 176.117 0.020 0.000 1.085 848 I CA 1.169 62.501 61.300 0.053 0.000 1.347 848 I CB -0.337 37.702 38.000 0.064 0.000 1.044 848 I HN 0.191 nan 8.210 nan 0.000 0.408 849 N N 0.409 119.123 118.700 0.023 0.000 2.223 849 N HA -0.241 4.499 4.740 0.000 0.000 0.185 849 N C 1.744 177.261 175.510 0.011 0.000 1.016 849 N CA 1.114 54.168 53.050 0.006 0.000 0.863 849 N CB -0.400 38.095 38.487 0.013 0.000 0.983 849 N HN 0.429 nan 8.380 nan 0.000 0.429 850 Q N 0.945 120.758 119.800 0.022 0.000 2.016 850 Q HA 0.013 4.353 4.340 0.000 0.000 0.200 850 Q C 2.029 178.037 176.000 0.013 0.000 0.978 850 Q CA 1.254 57.068 55.803 0.018 0.000 0.833 850 Q CB -0.363 28.389 28.738 0.023 0.000 0.895 850 Q HN 0.390 nan 8.270 nan 0.000 0.427 851 M N -0.857 118.753 119.600 0.015 0.000 2.267 851 M HA -0.102 4.378 4.480 0.000 0.000 0.263 851 M C 1.174 177.477 176.300 0.004 0.000 1.063 851 M CA 1.415 56.721 55.300 0.011 0.000 1.090 851 M CB 0.111 32.719 32.600 0.015 0.000 1.392 851 M HN 0.230 nan 8.290 nan 0.000 0.422 852 V N -0.123 119.791 119.914 0.000 0.000 3.578 852 V HA -0.078 4.042 4.120 0.000 0.000 0.290 852 V C 2.034 178.124 176.094 -0.008 0.000 1.376 852 V CA 0.754 63.050 62.300 -0.007 0.000 1.083 852 V CB -0.070 31.743 31.823 -0.016 0.000 0.911 852 V HN 0.840 nan 8.190 nan 0.000 0.433 853 C N -0.639 118.659 119.300 -0.004 0.000 2.475 853 C HA 0.100 4.561 4.460 0.000 0.000 0.279 853 C C 1.389 176.377 174.990 -0.003 0.000 1.322 853 C CA 0.080 59.096 59.018 -0.004 0.000 1.734 853 C CB -1.639 26.101 27.740 -0.000 0.000 2.005 853 C HN 0.592 nan 8.230 nan 0.000 0.495 854 N N 1.839 120.539 118.700 -0.001 0.000 2.411 854 N HA 0.288 5.028 4.740 0.000 0.000 0.259 854 N C 0.133 175.642 175.510 -0.002 0.000 1.103 854 N CA 0.341 53.391 53.050 -0.001 0.000 0.954 854 N CB 0.484 38.972 38.487 0.001 0.000 1.085 854 N HN 0.652 nan 8.380 nan 0.000 0.485 855 S N 1.570 117.268 115.700 -0.003 0.000 2.422 855 S HA 0.230 4.700 4.470 0.000 0.000 0.226 855 S C -0.016 174.582 174.600 -0.003 0.000 1.242 855 S CA -0.722 57.476 58.200 -0.003 0.000 1.231 855 S CB 0.427 63.623 63.200 -0.005 0.000 1.067 855 S HN 0.430 nan 8.310 nan 0.000 0.462 856 D N 3.076 123.475 120.400 -0.002 0.000 2.103 856 D HA -0.033 4.607 4.640 0.000 0.000 0.199 856 D C 1.110 177.409 176.300 -0.001 0.000 0.978 856 D CA 1.203 55.202 54.000 -0.001 0.000 0.829 856 D CB 0.044 40.844 40.800 -0.001 0.000 0.981 856 D HN 0.581 nan 8.370 nan 0.000 0.464 857 R N 0.332 120.831 120.500 -0.001 0.000 3.782 857 R HA 0.396 4.737 4.340 0.000 0.000 0.291 857 R C -0.689 175.610 176.300 -0.002 0.000 1.539 857 R CA -0.301 55.798 56.100 -0.001 0.000 1.345 857 R CB -0.210 30.090 30.300 -0.001 0.000 1.408 857 R HN -0.166 nan 8.270 nan 0.000 0.654 858 V N 1.925 121.837 119.914 -0.003 0.000 2.417 858 V HA 0.333 4.453 4.120 0.000 0.000 0.291 858 V C 0.064 176.156 176.094 -0.003 0.000 1.024 858 V CA -0.962 61.336 62.300 -0.003 0.000 0.861 858 V CB 1.796 33.617 31.823 -0.005 0.000 0.985 858 V HN 0.430 nan 8.190 nan 0.000 0.436 859 L N 5.026 126.247 121.223 -0.003 0.000 2.367 859 L HA 0.385 4.725 4.340 0.000 0.000 0.275 859 L C 0.468 177.336 176.870 -0.004 0.000 1.129 859 L CA -0.230 54.608 54.840 -0.003 0.000 0.839 859 L CB 0.443 42.500 42.059 -0.003 0.000 1.133 859 L HN 0.545 nan 8.230 nan 0.000 0.453 860 K N 3.291 123.689 120.400 -0.004 0.000 2.270 860 K HA 0.240 4.560 4.320 0.000 0.000 0.276 860 K C -0.126 176.472 176.600 -0.004 0.000 1.023 860 K CA -0.661 55.623 56.287 -0.004 0.000 0.955 860 K CB 0.738 33.236 32.500 -0.004 0.000 0.975 860 K HN 0.391 nan 8.250 nan 0.000 0.471 861 R N 1.256 121.754 120.500 -0.004 0.000 2.491 861 R HA 0.075 4.415 4.340 0.000 0.000 0.283 861 R C -0.135 176.162 176.300 -0.004 0.000 1.072 861 R CA -0.001 56.097 56.100 -0.004 0.000 1.048 861 R CB 1.386 31.683 30.300 -0.005 0.000 0.983 861 R HN 0.474 nan 8.270 nan 0.000 0.450 862 S N 0.885 116.583 115.700 -0.003 0.000 2.454 862 S HA 0.409 4.879 4.470 0.000 0.000 0.306 862 S C 0.908 175.506 174.600 -0.003 0.000 1.100 862 S CA -0.272 57.926 58.200 -0.003 0.000 1.087 862 S CB 1.637 64.835 63.200 -0.002 0.000 1.019 862 S HN 0.637 nan 8.310 nan 0.000 0.480 863 A N 3.380 126.199 122.820 -0.003 0.000 1.969 863 A HA 0.055 4.375 4.320 0.000 0.000 0.218 863 A C 0.858 178.441 177.584 -0.002 0.000 1.169 863 A CA 0.867 52.903 52.037 -0.003 0.000 0.635 863 A CB -0.386 18.613 19.000 -0.003 0.000 0.810 863 A HN 0.853 nan 8.150 nan 0.000 0.445 864 E N -0.852 119.347 120.200 -0.002 0.000 2.227 864 E HA 0.443 4.793 4.350 0.000 0.000 0.282 864 E C 0.605 177.204 176.600 -0.002 0.000 1.015 864 E CA -0.119 56.280 56.400 -0.002 0.000 0.823 864 E CB 0.710 30.409 29.700 -0.002 0.000 1.081 864 E HN 0.920 nan 8.360 nan 0.000 0.396 865 G N 2.690 111.489 108.800 -0.002 0.000 2.176 865 G HA2 -0.263 3.698 3.960 0.000 0.000 0.232 865 G HA3 -0.263 3.698 3.960 0.000 0.000 0.232 865 G C 0.034 174.933 174.900 -0.002 0.000 0.986 865 G CA 0.181 45.281 45.100 -0.002 0.000 0.643 865 G HN 0.966 nan 8.290 nan 0.000 0.522 866 S N -0.609 115.090 115.700 -0.002 0.000 2.532 866 S HA 0.664 5.134 4.470 0.000 0.000 0.301 866 S C -0.594 174.005 174.600 -0.002 0.000 1.083 866 S CA -0.574 57.624 58.200 -0.002 0.000 1.025 866 S CB 2.224 65.423 63.200 -0.002 0.000 1.056 866 S HN 0.445 nan 8.310 nan 0.000 0.494 867 N N 2.833 121.532 118.700 -0.002 0.000 2.546 867 N HA 0.280 5.020 4.740 0.000 0.000 0.238 867 N C -2.409 173.100 175.510 -0.002 0.000 0.984 867 N CA -1.349 51.700 53.050 -0.002 0.000 0.935 867 N CB 0.636 39.122 38.487 -0.002 0.000 1.122 867 N HN 0.535 nan 8.380 nan 0.000 0.510 868 P HA 0.199 nan 4.420 nan 0.000 0.268 868 P C -2.464 174.835 177.300 -0.002 0.000 1.205 868 P CA -0.701 62.398 63.100 -0.002 0.000 0.771 868 P CB -0.018 31.681 31.700 -0.002 0.000 0.858 869 P HA 0.073 nan 4.420 nan 0.000 0.269 869 P C -0.314 176.985 177.300 -0.002 0.000 1.215 869 P CA -0.265 62.834 63.100 -0.002 0.000 0.780 869 P CB 0.527 32.225 31.700 -0.003 0.000 0.898 870 K N 2.038 122.437 120.400 -0.002 0.000 2.378 870 K HA 0.310 4.630 4.320 0.000 0.000 0.288 870 K C -2.194 174.405 176.600 -0.002 0.000 1.057 870 K CA -1.589 54.697 56.287 -0.002 0.000 0.971 870 K CB -0.753 31.746 32.500 -0.001 0.000 0.975 870 K HN 0.232 nan 8.250 nan 0.000 0.475 871 P HA 0.105 nan 4.420 nan 0.000 0.275 871 P C -0.763 176.536 177.300 -0.002 0.000 1.276 871 P CA -0.175 62.924 63.100 -0.002 0.000 0.782 871 P CB 0.505 32.204 31.700 -0.002 0.000 0.851 872 L N 0.000 121.222 121.223 -0.002 0.000 0.000 872 L HA 0.000 4.340 4.340 0.000 0.000 0.000 872 L CA 0.000 54.839 54.840 -0.002 0.000 0.000 872 L CB 0.000 42.058 42.059 -0.001 0.000 0.000 872 L HN 0.000 nan 8.230 nan 0.000 0.000