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 2z4n_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.903 174.900 0.006 0.000 0.946 3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 4 I N -1.200 119.373 120.570 0.006 0.000 3.659 4 I HA -0.221 3.949 4.170 0.000 0.000 0.208 4 I C -0.319 175.802 176.117 0.007 0.000 0.806 4 I CA 1.515 62.819 61.300 0.006 0.000 1.314 4 I CB -0.929 37.075 38.000 0.005 0.000 1.343 4 I HN 0.229 nan 8.210 nan 0.000 0.303 5 R N 2.644 123.149 120.500 0.008 0.000 2.239 5 R HA 0.534 4.874 4.340 0.000 0.000 0.332 5 R C -0.098 176.209 176.300 0.012 0.000 0.988 5 R CA -0.506 55.600 56.100 0.010 0.000 0.859 5 R CB 1.148 31.453 30.300 0.009 0.000 1.148 5 R HN 0.426 nan 8.270 nan 0.000 0.482 6 E N 1.698 121.907 120.200 0.013 0.000 2.373 6 E HA 0.110 4.460 4.350 0.000 0.000 0.263 6 E C -0.279 176.334 176.600 0.021 0.000 1.073 6 E CA 0.018 56.427 56.400 0.016 0.000 0.894 6 E CB 0.961 30.671 29.700 0.016 0.000 1.008 6 E HN 0.065 nan 8.360 nan 0.000 0.420 7 K N 2.666 123.081 120.400 0.024 0.000 2.250 7 K HA 0.213 4.533 4.320 0.000 0.000 0.280 7 K C -0.339 176.286 176.600 0.042 0.000 1.098 7 K CA -0.458 55.848 56.287 0.032 0.000 0.916 7 K CB 0.475 32.995 32.500 0.032 0.000 1.209 7 K HN 0.309 nan 8.250 nan 0.000 0.461 8 I N 3.855 124.453 120.570 0.046 0.000 2.662 8 I HA 0.079 4.249 4.170 0.000 0.000 0.291 8 I C 0.520 176.690 176.117 0.088 0.000 1.046 8 I CA -0.355 60.980 61.300 0.058 0.000 1.361 8 I CB 0.934 38.965 38.000 0.052 0.000 1.429 8 I HN 0.453 nan 8.210 nan 0.000 0.558 9 K N 6.271 126.735 120.400 0.107 0.000 2.394 9 K HA 0.447 4.767 4.320 0.000 0.000 0.260 9 K C -1.312 175.409 176.600 0.202 0.000 0.967 9 K CA -0.961 55.433 56.287 0.178 0.000 0.855 9 K CB 1.743 34.343 32.500 0.165 0.000 1.101 9 K HN 0.153 nan 8.250 nan 0.000 0.433 10 L N 3.043 124.429 121.223 0.271 0.000 2.278 10 L HA 0.238 4.578 4.340 0.000 0.000 0.287 10 L C -0.052 177.128 176.870 0.516 0.000 1.072 10 L CA -0.525 54.513 54.840 0.330 0.000 0.819 10 L CB 1.205 43.429 42.059 0.275 0.000 1.176 10 L HN 0.374 nan 8.230 nan 0.000 0.435 11 V N 1.464 121.622 119.914 0.407 0.000 2.837 11 V HA 0.484 4.604 4.120 0.000 0.000 0.310 11 V C 0.471 176.689 176.094 0.206 0.000 1.059 11 V CA -0.848 61.655 62.300 0.339 0.000 1.004 11 V CB 1.748 33.636 31.823 0.108 0.000 1.045 11 V HN 0.783 nan 8.190 nan 0.000 0.465 12 S N 1.384 117.089 115.700 0.009 0.000 2.489 12 S HA 0.127 4.597 4.470 0.000 0.000 0.277 12 S C 1.357 175.792 174.600 -0.275 0.000 1.230 12 S CA -0.034 57.865 58.200 -0.501 0.000 1.053 12 S CB 0.940 63.977 63.200 -0.272 0.000 0.955 12 S HN 1.051 nan 8.310 nan 0.000 0.488 13 S N 4.176 119.687 115.700 -0.315 0.000 2.500 13 S HA 0.109 4.579 4.470 0.000 0.000 0.239 13 S C 0.897 175.424 174.600 -0.122 0.000 0.989 13 S CA 0.253 58.359 58.200 -0.156 0.000 0.951 13 S CB -0.563 62.564 63.200 -0.123 0.000 0.759 13 S HN 0.971 nan 8.310 nan 0.000 0.523 14 A N 0.962 123.690 122.820 -0.153 0.000 2.313 14 A HA 0.644 4.964 4.320 0.000 0.000 0.261 14 A C 1.398 178.943 177.584 -0.065 0.000 1.090 14 A CA -0.153 51.824 52.037 -0.100 0.000 0.807 14 A CB -0.192 18.739 19.000 -0.115 0.000 1.055 14 A HN 0.422 nan 8.150 nan 0.000 0.492 15 G N -0.422 108.351 108.800 -0.044 0.000 2.882 15 G HA2 0.243 4.203 3.960 0.000 0.000 0.206 15 G HA3 0.243 4.203 3.960 0.000 0.000 0.206 15 G C 0.651 175.539 174.900 -0.019 0.000 1.155 15 G CA 1.066 46.148 45.100 -0.029 0.000 0.800 15 G HN 0.829 nan 8.290 nan 0.000 0.524 16 T N -1.030 113.514 114.554 -0.016 0.000 2.922 16 T HA 0.485 4.835 4.350 0.000 0.000 0.285 16 T C 1.416 176.144 174.700 0.047 0.000 1.005 16 T CA 0.146 62.253 62.100 0.012 0.000 1.061 16 T CB 1.449 70.323 68.868 0.010 0.000 1.007 16 T HN 0.006 nan 8.240 nan 0.000 0.502 17 G N 2.419 111.257 108.800 0.064 0.000 3.279 17 G HA2 0.062 4.022 3.960 0.000 0.000 0.230 17 G HA3 0.062 4.022 3.960 0.000 0.000 0.230 17 G C 0.565 175.593 174.900 0.214 0.000 1.230 17 G CA -0.055 45.091 45.100 0.077 0.000 0.891 17 G HN 0.845 nan 8.290 nan 0.000 0.518 18 H N 0.475 119.632 119.070 0.144 0.000 2.547 18 H HA 0.536 5.092 4.556 0.000 0.000 0.362 18 H C -0.488 175.103 175.328 0.438 0.000 1.181 18 H CA 0.067 56.238 56.048 0.204 0.000 1.376 18 H CB 0.974 30.746 29.762 0.017 0.000 1.488 18 H HN 0.146 nan 8.280 nan 0.000 0.583 19 F N 0.997 120.676 119.950 -0.452 0.000 2.799 19 F HA 0.339 4.866 4.527 0.000 0.000 0.316 19 F C -2.292 173.278 175.800 -0.384 0.000 1.155 19 F CA -1.287 56.693 58.000 -0.034 0.000 0.916 19 F CB 0.204 39.215 39.000 0.018 0.000 1.294 19 F HN 0.337 nan 8.300 nan 0.000 0.447 20 Y N -0.216 120.025 120.300 -0.098 0.000 2.679 20 Y HA 0.793 5.343 4.550 0.000 0.000 0.331 20 Y C 0.344 176.184 175.900 -0.100 0.000 1.183 20 Y CA -0.336 57.614 58.100 -0.252 0.000 1.290 20 Y CB 1.711 39.999 38.460 -0.286 0.000 1.489 20 Y HN 0.898 nan 8.280 nan 0.000 0.583 21 T N -0.548 114.077 114.554 0.119 0.000 3.012 21 T HA 0.545 4.895 4.350 0.000 0.000 0.330 21 T C -0.971 173.766 174.700 0.062 0.000 1.321 21 T CA -0.137 62.017 62.100 0.089 0.000 1.067 21 T CB 1.384 70.274 68.868 0.037 0.000 1.235 21 T HN 0.835 nan 8.240 nan 0.000 0.479 22 T N 1.279 115.867 114.554 0.057 0.000 2.676 22 T HA 0.702 5.052 4.350 0.000 0.000 0.299 22 T C -1.125 173.595 174.700 0.034 0.000 1.657 22 T CA 0.284 62.404 62.100 0.033 0.000 0.985 22 T CB 0.889 69.768 68.868 0.018 0.000 1.926 22 T HN 1.167 nan 8.240 nan 0.000 0.456 23 T N -0.089 114.479 114.554 0.023 0.000 2.888 23 T HA 0.851 5.201 4.350 0.000 0.000 0.288 23 T C -1.096 173.616 174.700 0.020 0.000 1.063 23 T CA -0.797 61.317 62.100 0.022 0.000 1.010 23 T CB 2.055 70.933 68.868 0.017 0.000 1.214 23 T HN 0.778 nan 8.240 nan 0.000 0.533 24 K N 0.211 120.622 120.400 0.018 0.000 2.562 24 K HA 0.285 4.605 4.320 0.000 0.000 0.267 24 K C -1.494 175.114 176.600 0.014 0.000 0.938 24 K CA -0.670 55.626 56.287 0.016 0.000 0.840 24 K CB 1.904 34.416 32.500 0.020 0.000 1.390 24 K HN 0.649 nan 8.250 nan 0.000 0.428 25 N N 3.380 122.087 118.700 0.011 0.000 3.188 25 N HA 0.017 4.757 4.740 0.000 0.000 0.279 25 N C 0.395 175.911 175.510 0.010 0.000 1.213 25 N CA 0.123 53.179 53.050 0.010 0.000 1.138 25 N CB 0.700 39.191 38.487 0.008 0.000 1.417 25 N HN 0.592 nan 8.380 nan 0.000 0.526 26 K N 1.529 121.936 120.400 0.011 0.000 2.304 26 K HA -0.110 4.210 4.320 0.000 0.000 0.204 26 K C 1.331 177.936 176.600 0.009 0.000 1.044 26 K CA 1.394 57.687 56.287 0.011 0.000 0.932 26 K CB 0.092 32.599 32.500 0.011 0.000 0.735 26 K HN 0.388 nan 8.250 nan 0.000 0.468 27 R N -0.918 119.587 120.500 0.008 0.000 2.285 27 R HA -0.033 4.307 4.340 0.000 0.000 0.213 27 R C 1.157 177.461 176.300 0.006 0.000 1.068 27 R CA 1.585 57.689 56.100 0.007 0.000 1.004 27 R CB -0.074 30.230 30.300 0.006 0.000 0.873 27 R HN 0.515 nan 8.270 nan 0.000 0.467 28 T N -3.679 110.879 114.554 0.007 0.000 3.186 28 T HA 0.190 4.540 4.350 0.000 0.000 0.292 28 T C 0.329 175.033 174.700 0.008 0.000 0.915 28 T CA -0.555 61.549 62.100 0.007 0.000 0.902 28 T CB 0.533 69.404 68.868 0.006 0.000 1.192 28 T HN -0.168 nan 8.240 nan 0.000 0.563 29 K N 2.000 122.405 120.400 0.009 0.000 3.022 29 K HA 0.355 4.675 4.320 0.000 0.000 0.178 29 K C -2.779 173.827 176.600 0.011 0.000 1.089 29 K CA -1.825 54.468 56.287 0.010 0.000 0.916 29 K CB 1.357 33.864 32.500 0.011 0.000 1.159 29 K HN 0.127 nan 8.250 nan 0.000 0.592 30 P HA -0.123 nan 4.420 nan 0.000 0.250 30 P C -0.280 177.028 177.300 0.012 0.000 1.239 30 P CA 0.837 63.944 63.100 0.010 0.000 0.756 30 P CB 0.141 31.846 31.700 0.008 0.000 1.013 31 E N 0.054 120.262 120.200 0.013 0.000 2.134 31 E HA 0.206 4.556 4.350 0.000 0.000 0.278 31 E C -0.507 176.104 176.600 0.019 0.000 0.959 31 E CA -0.908 55.501 56.400 0.015 0.000 0.783 31 E CB 1.190 30.898 29.700 0.014 0.000 1.095 31 E HN 0.078 nan 8.360 nan 0.000 0.399 32 K N 2.723 123.135 120.400 0.021 0.000 2.430 32 K HA 0.003 4.323 4.320 0.000 0.000 0.280 32 K C 0.267 176.887 176.600 0.033 0.000 1.063 32 K CA -0.200 56.104 56.287 0.028 0.000 1.071 32 K CB 0.225 32.741 32.500 0.027 0.000 0.899 32 K HN 0.429 nan 8.250 nan 0.000 0.473 33 L N 3.662 124.908 121.223 0.039 0.000 2.417 33 L HA 0.134 4.474 4.340 0.000 0.000 0.268 33 L C -0.211 176.695 176.870 0.060 0.000 1.158 33 L CA 0.581 55.446 54.840 0.042 0.000 0.819 33 L CB 0.542 42.624 42.059 0.037 0.000 1.112 33 L HN 0.747 nan 8.230 nan 0.000 0.458 34 E N 4.558 124.794 120.200 0.060 0.000 2.392 34 E HA 0.518 4.868 4.350 0.000 0.000 0.279 34 E C -0.671 175.972 176.600 0.072 0.000 0.964 34 E CA -0.492 55.958 56.400 0.083 0.000 0.777 34 E CB 1.392 31.135 29.700 0.072 0.000 1.249 34 E HN 0.807 nan 8.360 nan 0.000 0.449 35 L N -1.285 119.995 121.223 0.094 0.000 4.368 35 L HA 0.445 4.785 4.340 0.000 0.000 0.430 35 L C -0.587 176.342 176.870 0.097 0.000 1.098 35 L CA -0.761 54.120 54.840 0.068 0.000 1.557 35 L CB 0.114 42.187 42.059 0.024 0.000 1.638 35 L HN 0.630 nan 8.230 nan 0.000 0.622 36 K N 1.974 122.478 120.400 0.173 0.000 7.179 36 K HA -0.092 4.228 4.320 0.000 0.000 0.702 36 K C -1.070 175.666 176.600 0.226 0.000 2.556 36 K CA 1.287 57.718 56.287 0.240 0.000 1.884 36 K CB -0.097 32.513 32.500 0.182 0.000 2.172 36 K HN 0.572 nan 8.250 nan 0.000 0.261 37 K N 1.260 121.868 120.400 0.347 0.000 2.367 37 K HA 0.470 4.790 4.320 0.000 0.000 0.272 37 K C -1.174 175.470 176.600 0.073 0.000 1.046 37 K CA -1.040 55.267 56.287 0.033 0.000 0.895 37 K CB 0.654 32.775 32.500 -0.632 0.000 1.512 37 K HN 0.256 nan 8.250 nan 0.000 0.433 38 F N 2.033 121.784 119.950 -0.333 0.000 2.394 38 F HA 0.238 4.765 4.527 0.000 0.000 0.340 38 F C -0.332 175.473 175.800 0.008 0.000 1.105 38 F CA -0.635 57.130 58.000 -0.392 0.000 1.124 38 F CB 0.917 39.636 39.000 -0.470 0.000 1.145 38 F HN 0.295 nan 8.300 nan 0.000 0.505 39 D N 8.284 128.109 120.400 -0.958 0.000 2.464 39 D HA 0.275 4.915 4.640 0.000 0.000 0.243 39 D C -2.124 173.315 176.300 -1.435 0.000 1.104 39 D CA -1.990 51.374 54.000 -1.061 0.000 0.883 39 D CB 1.846 42.346 40.800 -0.500 0.000 1.050 39 D HN 0.253 nan 8.370 nan 0.000 0.524 40 P HA -0.203 nan 4.420 nan 0.000 0.218 40 P C 1.696 178.787 177.300 -0.348 0.000 1.154 40 P CA 0.759 63.436 63.100 -0.705 0.000 0.872 40 P CB 0.483 32.022 31.700 -0.270 0.000 0.790 41 V N -0.644 119.080 119.914 -0.317 0.000 2.255 41 V HA -0.202 3.918 4.120 0.000 0.000 0.247 41 V C 2.248 178.268 176.094 -0.123 0.000 1.051 41 V CA 2.139 64.355 62.300 -0.140 0.000 1.018 41 V CB -1.211 30.567 31.823 -0.075 0.000 0.641 41 V HN -0.021 nan 8.190 nan 0.000 0.445 42 V N -0.976 118.831 119.914 -0.178 0.000 3.541 42 V HA 0.126 4.246 4.120 0.000 0.000 0.267 42 V C 1.175 177.242 176.094 -0.045 0.000 1.213 42 V CA 0.202 62.444 62.300 -0.098 0.000 1.149 42 V CB -0.934 30.830 31.823 -0.099 0.000 0.822 42 V HN 0.587 nan 8.190 nan 0.000 0.462 43 R N 0.592 121.036 120.500 -0.092 0.000 3.333 43 R HA -0.169 4.171 4.340 0.000 0.000 0.256 43 R C -0.245 176.303 176.300 0.414 0.000 1.010 43 R CA 0.534 56.763 56.100 0.214 0.000 0.680 43 R CB -1.350 29.069 30.300 0.199 0.000 1.102 43 R HN 0.529 nan 8.270 nan 0.000 0.440 44 Q N -0.245 119.749 119.800 0.322 0.000 2.403 44 Q HA 0.179 4.519 4.340 0.000 0.000 0.267 44 Q C -1.121 175.083 176.000 0.340 0.000 0.991 44 Q CA -0.717 55.305 55.803 0.364 0.000 0.906 44 Q CB 1.476 30.320 28.738 0.177 0.000 1.422 44 Q HN 0.277 nan 8.270 nan 0.000 0.400 45 H N 0.250 119.524 119.070 0.340 0.000 2.964 45 H HA 0.388 4.944 4.556 0.000 0.000 0.328 45 H C 0.052 175.475 175.328 0.159 0.000 1.030 45 H CA 0.652 56.870 56.048 0.284 0.000 1.445 45 H CB 0.796 30.682 29.762 0.206 0.000 1.449 45 H HN 0.262 nan 8.280 nan 0.000 0.581 46 V N 3.685 123.724 119.914 0.209 0.000 3.080 46 V HA 0.336 4.456 4.120 0.000 0.000 0.311 46 V C -0.954 175.198 176.094 0.096 0.000 1.389 46 V CA -0.922 61.432 62.300 0.089 0.000 1.049 46 V CB 1.934 33.729 31.823 -0.046 0.000 1.078 46 V HN 0.542 nan 8.190 nan 0.000 0.468 47 I N 1.852 122.424 120.570 0.004 0.000 2.395 47 I HA 0.380 4.550 4.170 0.000 0.000 0.289 47 I C -1.088 174.988 176.117 -0.067 0.000 1.023 47 I CA 0.323 61.644 61.300 0.036 0.000 1.350 47 I CB 0.681 38.694 38.000 0.022 0.000 1.409 47 I HN 0.387 nan 8.210 nan 0.000 0.507 48 Y N 5.538 125.881 120.300 0.072 0.000 2.335 48 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 48 Y C 0.329 176.273 175.900 0.073 0.000 0.977 48 Y CA -0.482 57.676 58.100 0.097 0.000 1.114 48 Y CB 1.646 40.184 38.460 0.129 0.000 1.182 48 Y HN 0.485 nan 8.280 nan 0.000 0.463 49 K N 0.983 121.487 120.400 0.173 0.000 2.359 49 K HA 0.536 4.856 4.320 0.000 0.000 0.261 49 K C -1.044 175.631 176.600 0.125 0.000 1.050 49 K CA -0.715 55.643 56.287 0.117 0.000 1.053 49 K CB 0.681 33.217 32.500 0.059 0.000 1.492 49 K HN 0.499 nan 8.250 nan 0.000 0.640 50 E N -1.059 119.189 120.200 0.080 0.000 6.993 50 E HA -0.125 4.225 4.350 0.000 0.000 0.276 50 E C -1.876 174.769 176.600 0.076 0.000 1.113 50 E CA 1.191 57.632 56.400 0.068 0.000 1.400 50 E CB -1.166 28.574 29.700 0.066 0.000 0.936 50 E HN 0.674 nan 8.360 nan 0.000 0.285 51 A N 5.455 128.307 122.820 0.055 0.000 3.124 51 A HA 0.329 4.649 4.320 0.000 0.000 0.204 51 A C 0.346 177.951 177.584 0.035 0.000 1.231 51 A CA 0.120 52.187 52.037 0.050 0.000 1.295 51 A CB 0.009 19.042 19.000 0.055 0.000 1.221 51 A HN 0.544 nan 8.150 nan 0.000 0.744 52 K N 0.000 120.417 120.400 0.029 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.300 56.287 0.021 0.000 0.000 52 K CB 0.000 32.511 32.500 0.019 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000