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 1yl3_1_6 DATA FIRST_RESID 2 DATA SEQUENCE AKDGPRIIVK MESSAGTGFY YTTTKNRRNT QAKLELKKYD PVAKKHVVFR DATA SEQUENCE EKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 K N 1.674 122.067 120.400 -0.011 0.000 2.086 3 K HA 0.099 4.419 4.320 -0.000 0.000 0.215 3 K C -1.046 175.548 176.600 -0.010 0.000 1.207 3 K CA 0.250 56.531 56.287 -0.010 0.000 1.206 3 K CB -1.226 31.269 32.500 -0.008 0.000 1.253 3 K HN 0.443 nan 8.250 nan 0.000 0.234 4 D N 1.901 122.294 120.400 -0.012 0.000 2.999 4 D HA -0.114 4.526 4.640 -0.000 0.000 0.276 4 D C 0.268 176.562 176.300 -0.010 0.000 1.481 4 D CA 0.898 54.890 54.000 -0.012 0.000 1.095 4 D CB 0.303 41.095 40.800 -0.013 0.000 1.165 4 D HN 0.464 nan 8.370 nan 0.000 0.599 5 G N 3.037 111.831 108.800 -0.010 0.000 2.603 5 G HA2 0.331 4.291 3.960 -0.000 0.000 0.324 5 G HA3 0.331 4.291 3.960 -0.000 0.000 0.324 5 G C -1.774 173.121 174.900 -0.008 0.000 1.178 5 G CA -1.328 43.767 45.100 -0.008 0.000 1.023 5 G HN 0.169 nan 8.290 nan 0.000 0.482 6 P HA -0.033 nan 4.420 nan 0.000 0.274 6 P C 0.413 177.709 177.300 -0.006 0.000 1.370 6 P CA 0.131 63.227 63.100 -0.007 0.000 0.760 6 P CB 0.166 31.862 31.700 -0.007 0.000 1.308 7 R N 0.128 120.624 120.500 -0.006 0.000 2.553 7 R HA 0.369 4.709 4.340 -0.000 0.000 0.263 7 R C 1.016 177.312 176.300 -0.005 0.000 1.066 7 R CA -1.152 54.945 56.100 -0.005 0.000 1.135 7 R CB 0.614 30.912 30.300 -0.005 0.000 1.148 7 R HN -0.067 nan 8.270 nan 0.000 0.558 8 I N 2.882 123.450 120.570 -0.004 0.000 2.933 8 I HA -0.020 4.150 4.170 -0.000 0.000 0.308 8 I C -0.244 175.870 176.117 -0.005 0.000 1.122 8 I CA 1.093 62.390 61.300 -0.004 0.000 2.449 8 I CB -1.331 36.667 38.000 -0.003 0.000 1.646 8 I HN 0.369 nan 8.210 nan 0.000 1.133 9 I N 3.831 124.398 120.570 -0.006 0.000 2.617 9 I HA 0.163 4.333 4.170 -0.000 0.000 0.269 9 I C -0.759 175.352 176.117 -0.009 0.000 1.315 9 I CA -0.051 61.245 61.300 -0.007 0.000 1.162 9 I CB 1.950 39.947 38.000 -0.007 0.000 1.451 9 I HN -0.173 nan 8.210 nan 0.000 0.454 10 V N 6.030 125.937 119.914 -0.011 0.000 2.638 10 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 10 V C 0.357 176.441 176.094 -0.017 0.000 1.052 10 V CA -1.045 61.246 62.300 -0.014 0.000 0.885 10 V CB 2.757 34.572 31.823 -0.013 0.000 0.999 10 V HN 0.431 nan 8.190 nan 0.000 0.424 11 K N 4.529 124.915 120.400 -0.022 0.000 2.295 11 K HA 0.583 4.903 4.320 -0.000 0.000 0.270 11 K C -0.668 175.911 176.600 -0.034 0.000 1.011 11 K CA -0.174 56.097 56.287 -0.027 0.000 0.953 11 K CB 0.645 33.126 32.500 -0.031 0.000 0.956 11 K HN 0.435 nan 8.250 nan 0.000 0.477 12 M N 1.521 121.099 119.600 -0.036 0.000 2.682 12 M HA 0.308 4.788 4.480 -0.000 0.000 0.272 12 M C -1.177 175.095 176.300 -0.046 0.000 1.232 12 M CA -0.569 54.706 55.300 -0.041 0.000 0.849 12 M CB 2.422 35.006 32.600 -0.026 0.000 1.695 12 M HN 0.568 nan 8.290 nan 0.000 0.481 13 E N -0.152 120.018 120.200 -0.050 0.000 2.460 13 E HA 0.725 5.075 4.350 -0.000 0.000 0.277 13 E C -1.219 175.400 176.600 0.032 0.000 1.010 13 E CA -0.659 55.723 56.400 -0.030 0.000 0.838 13 E CB 2.370 32.023 29.700 -0.079 0.000 1.448 13 E HN 0.698 nan 8.360 nan 0.000 0.462 14 S N -0.778 114.995 115.700 0.123 0.000 2.667 14 S HA 0.863 5.333 4.470 -0.000 0.000 0.292 14 S C -0.808 173.981 174.600 0.314 0.000 1.126 14 S CA -0.840 57.483 58.200 0.204 0.000 0.881 14 S CB 1.759 65.079 63.200 0.199 0.000 1.132 14 S HN 0.265 nan 8.310 nan 0.000 0.492 15 S N 0.068 115.841 115.700 0.121 0.000 2.570 15 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 15 S C -0.266 173.841 174.600 -0.822 0.000 1.099 15 S CA -0.591 57.492 58.200 -0.196 0.000 0.913 15 S CB 1.675 64.797 63.200 -0.130 0.000 1.085 15 S HN 1.159 nan 8.310 nan 0.000 0.480 16 A N 1.144 123.234 122.820 -1.218 0.000 3.135 16 A HA 0.551 4.871 4.320 -0.000 0.000 0.253 16 A C 1.502 178.676 177.584 -0.683 0.000 1.638 16 A CA 0.071 51.103 52.037 -1.674 0.000 1.295 16 A CB -1.709 16.720 19.000 -0.951 0.000 1.106 16 A HN 1.678 nan 8.150 nan 0.000 0.648 17 G N -0.416 108.095 108.800 -0.481 0.000 2.300 17 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 17 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 17 G C 0.828 175.616 174.900 -0.186 0.000 0.980 17 G CA 1.323 46.284 45.100 -0.232 0.000 0.635 17 G HN 2.157 nan 8.290 nan 0.000 0.552 18 T N -2.889 111.513 114.554 -0.253 0.000 5.207 18 T HA 0.035 4.385 4.350 -0.000 0.000 0.273 18 T C 1.831 176.446 174.700 -0.141 0.000 2.056 18 T CA 1.494 63.500 62.100 -0.157 0.000 3.567 18 T CB -1.690 67.148 68.868 -0.050 0.000 0.847 18 T HN 1.927 nan 8.240 nan 0.000 1.105 19 G N -0.015 108.630 108.800 -0.259 0.000 2.564 19 G HA2 0.251 4.211 3.960 -0.000 0.000 0.216 19 G HA3 0.251 4.211 3.960 -0.000 0.000 0.216 19 G C 0.674 175.510 174.900 -0.107 0.000 1.124 19 G CA 1.353 46.351 45.100 -0.171 0.000 0.764 19 G HN 0.887 nan 8.290 nan 0.000 0.550 20 F N -3.261 116.446 119.950 -0.405 0.000 2.194 20 F HA -0.137 4.390 4.527 -0.000 0.000 0.317 20 F C 1.327 176.769 175.800 -0.597 0.000 1.294 20 F CA -0.209 57.575 58.000 -0.361 0.000 0.916 20 F CB -0.709 38.221 39.000 -0.116 0.000 4.067 20 F HN 0.055 nan 8.300 nan 0.000 0.137 21 Y N 0.754 120.769 120.300 -0.475 0.000 3.365 21 Y HA 0.529 5.079 4.550 -0.000 0.000 0.330 21 Y C 0.289 175.445 175.900 -1.241 0.000 0.838 21 Y CA 0.787 58.240 58.100 -1.078 0.000 1.338 21 Y CB -1.104 37.160 38.460 -0.328 0.000 1.308 21 Y HN 0.325 nan 8.280 nan 0.000 0.586 22 Y N -2.647 117.831 120.300 0.296 0.000 2.989 22 Y HA 0.609 5.159 4.550 -0.000 0.000 0.301 22 Y C -0.881 175.200 175.900 0.302 0.000 1.694 22 Y CA -1.319 56.906 58.100 0.208 0.000 1.088 22 Y CB 0.612 39.144 38.460 0.120 0.000 2.191 22 Y HN 0.460 nan 8.280 nan 0.000 0.409 23 T N -1.389 113.365 114.554 0.333 0.000 2.786 23 T HA 0.455 4.805 4.350 -0.000 0.000 0.316 23 T C -0.965 173.763 174.700 0.048 0.000 1.503 23 T CA -0.864 61.330 62.100 0.157 0.000 1.019 23 T CB 1.262 70.147 68.868 0.027 0.000 1.415 23 T HN 0.834 nan 8.240 nan 0.000 0.496 24 T N -0.032 114.530 114.554 0.013 0.000 2.737 24 T HA 0.584 4.934 4.350 -0.000 0.000 0.296 24 T C 0.127 174.807 174.700 -0.035 0.000 0.922 24 T CA -0.278 61.816 62.100 -0.012 0.000 1.079 24 T CB -0.115 68.754 68.868 0.000 0.000 0.892 24 T HN 1.123 nan 8.240 nan 0.000 0.514 25 T N 1.049 115.582 114.554 -0.036 0.000 2.912 25 T HA 0.590 4.940 4.350 -0.000 0.000 0.299 25 T C -1.008 173.676 174.700 -0.027 0.000 1.052 25 T CA -1.137 60.942 62.100 -0.035 0.000 0.996 25 T CB 1.678 70.521 68.868 -0.041 0.000 1.070 25 T HN 0.681 nan 8.240 nan 0.000 0.465 26 K N 2.843 123.231 120.400 -0.020 0.000 2.203 26 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 26 K C -0.363 176.229 176.600 -0.014 0.000 0.944 26 K CA -1.065 55.212 56.287 -0.017 0.000 0.829 26 K CB 1.351 33.843 32.500 -0.013 0.000 1.125 26 K HN 0.661 nan 8.250 nan 0.000 0.430 27 N N 1.697 120.390 118.700 -0.012 0.000 2.853 27 N HA 0.380 5.120 4.740 -0.000 0.000 0.258 27 N C -1.338 174.168 175.510 -0.007 0.000 1.444 27 N CA -0.952 52.093 53.050 -0.009 0.000 0.837 27 N CB 2.013 40.495 38.487 -0.009 0.000 1.489 27 N HN 0.509 nan 8.380 nan 0.000 0.529 28 R N 0.032 120.530 120.500 -0.004 0.000 2.502 28 R HA 0.399 4.739 4.340 -0.000 0.000 0.300 28 R C 0.986 177.285 176.300 -0.002 0.000 0.984 28 R CA -0.784 55.314 56.100 -0.003 0.000 0.882 28 R CB 2.070 32.369 30.300 -0.002 0.000 1.180 28 R HN 0.660 nan 8.270 nan 0.000 0.444 29 R N 2.916 123.415 120.500 -0.002 0.000 2.112 29 R HA -0.351 3.989 4.340 -0.000 0.000 0.242 29 R C 1.074 177.374 176.300 -0.000 0.000 1.137 29 R CA 1.884 57.983 56.100 -0.001 0.000 0.944 29 R CB -0.862 29.437 30.300 -0.002 0.000 0.857 29 R HN 0.887 nan 8.270 nan 0.000 0.435 30 N N 1.248 119.948 118.700 -0.001 0.000 1.444 30 N HA -0.288 4.452 4.740 -0.000 0.000 0.135 30 N C 0.082 175.593 175.510 0.001 0.000 0.224 30 N CA 3.305 56.355 53.050 0.000 0.000 1.239 30 N CB -1.207 37.280 38.487 0.000 0.000 1.316 30 N HN 0.694 nan 8.380 nan 0.000 0.549 31 T N -3.059 111.496 114.554 0.002 0.000 2.940 31 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 31 T C -0.622 174.080 174.700 0.004 0.000 1.045 31 T CA -0.180 61.921 62.100 0.003 0.000 1.018 31 T CB 1.568 70.438 68.868 0.004 0.000 1.151 31 T HN 0.515 nan 8.240 nan 0.000 0.529 32 Q N 0.103 119.906 119.800 0.005 0.000 3.048 32 Q HA -0.165 4.175 4.340 -0.000 0.000 0.057 32 Q C 0.605 176.608 176.000 0.005 0.000 1.609 32 Q CA 0.232 56.039 55.803 0.006 0.000 0.340 32 Q CB -0.923 27.820 28.738 0.008 0.000 0.595 32 Q HN 1.020 nan 8.270 nan 0.000 0.321 33 A N 4.748 127.571 122.820 0.005 0.000 3.470 33 A HA -0.048 4.272 4.320 -0.000 0.000 0.174 33 A C 1.519 179.106 177.584 0.005 0.000 1.652 33 A CA 0.964 53.003 52.037 0.004 0.000 0.777 33 A CB -0.352 18.649 19.000 0.003 0.000 1.128 33 A HN 0.850 nan 8.150 nan 0.000 0.452 34 K N 0.385 120.788 120.400 0.005 0.000 2.227 34 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 34 K C 0.257 176.863 176.600 0.010 0.000 1.045 34 K CA 1.387 57.678 56.287 0.007 0.000 0.931 34 K CB -1.427 31.077 32.500 0.007 0.000 0.721 34 K HN 0.454 nan 8.250 nan 0.000 0.469 35 L N 1.587 122.816 121.223 0.011 0.000 2.573 35 L HA -0.016 4.324 4.340 -0.000 0.000 0.290 35 L C -0.172 176.708 176.870 0.017 0.000 1.247 35 L CA 0.924 55.773 54.840 0.015 0.000 0.876 35 L CB -0.257 41.810 42.059 0.013 0.000 1.123 35 L HN 0.387 nan 8.230 nan 0.000 0.505 36 E N 3.258 123.472 120.200 0.024 0.000 2.312 36 E HA 0.279 4.629 4.350 -0.000 0.000 0.245 36 E C -1.551 175.076 176.600 0.045 0.000 1.121 36 E CA -0.081 56.336 56.400 0.029 0.000 0.562 36 E CB 0.402 30.117 29.700 0.025 0.000 1.042 36 E HN 0.434 nan 8.360 nan 0.000 0.426 37 L N 1.712 122.966 121.223 0.052 0.000 2.385 37 L HA 0.669 5.008 4.340 -0.000 0.000 0.273 37 L C -0.563 176.359 176.870 0.087 0.000 0.990 37 L CA -0.490 54.396 54.840 0.076 0.000 0.821 37 L CB 1.697 43.796 42.059 0.068 0.000 1.279 37 L HN 0.085 nan 8.230 nan 0.000 0.412 38 K N 2.565 123.042 120.400 0.129 0.000 2.579 38 K HA 0.500 4.820 4.320 -0.000 0.000 0.284 38 K C -1.646 175.067 176.600 0.190 0.000 0.990 38 K CA -1.134 55.226 56.287 0.121 0.000 0.880 38 K CB 2.824 35.368 32.500 0.075 0.000 1.488 38 K HN 0.351 nan 8.250 nan 0.000 0.425 39 K N 0.821 121.307 120.400 0.143 0.000 2.156 39 K HA 0.494 4.814 4.320 -0.000 0.000 0.250 39 K C -0.867 175.604 176.600 -0.215 0.000 0.955 39 K CA -0.711 55.638 56.287 0.103 0.000 0.855 39 K CB 1.129 33.700 32.500 0.118 0.000 1.101 39 K HN 0.397 nan 8.250 nan 0.000 0.434 40 Y N 0.265 119.787 120.300 -1.296 0.000 2.966 40 Y HA 0.158 4.708 4.550 -0.000 0.000 0.235 40 Y C -1.068 174.549 175.900 -0.472 0.000 2.373 40 Y CA -0.676 56.659 58.100 -1.275 0.000 0.920 40 Y CB 1.036 38.405 38.460 -1.818 0.000 1.791 40 Y HN 0.696 nan 8.280 nan 0.000 0.441 41 D N 0.284 120.651 120.400 -0.055 0.000 2.826 41 D HA 0.217 4.857 4.640 -0.000 0.000 0.239 41 D C -3.000 173.438 176.300 0.230 0.000 1.329 41 D CA -1.097 52.977 54.000 0.123 0.000 0.854 41 D CB 0.680 41.435 40.800 -0.075 0.000 1.494 41 D HN -0.052 nan 8.370 nan 0.000 0.540 42 P HA -0.131 nan 4.420 nan 0.000 0.272 42 P C 1.184 178.583 177.300 0.165 0.000 1.225 42 P CA -0.447 62.630 63.100 -0.040 0.000 0.800 42 P CB 1.177 32.803 31.700 -0.123 0.000 0.894 43 V N 0.211 120.371 119.914 0.410 0.000 2.688 43 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 43 V C 1.562 177.777 176.094 0.203 0.000 1.084 43 V CA 1.909 64.476 62.300 0.445 0.000 1.103 43 V CB -1.410 30.730 31.823 0.528 0.000 0.688 43 V HN 0.712 nan 8.190 nan 0.000 0.480 44 A N 0.305 123.197 122.820 0.121 0.000 2.496 44 A HA 0.230 4.550 4.320 -0.000 0.000 0.278 44 A C 1.108 178.725 177.584 0.055 0.000 1.137 44 A CA 0.387 52.438 52.037 0.024 0.000 0.805 44 A CB -0.418 18.555 19.000 -0.045 0.000 1.077 44 A HN 0.638 nan 8.150 nan 0.000 0.513 45 K N 0.629 121.056 120.400 0.047 0.000 3.860 45 K HA -0.269 4.051 4.320 -0.000 0.000 0.215 45 K C 0.074 176.732 176.600 0.096 0.000 0.729 45 K CA 2.184 58.509 56.287 0.064 0.000 0.634 45 K CB -0.894 31.642 32.500 0.060 0.000 0.774 45 K HN 0.783 nan 8.250 nan 0.000 0.793 46 K N 0.330 120.823 120.400 0.156 0.000 2.615 46 K HA 0.333 4.653 4.320 -0.000 0.000 0.291 46 K C -0.332 176.480 176.600 0.353 0.000 1.017 46 K CA -0.328 56.061 56.287 0.170 0.000 0.882 46 K CB 1.575 34.192 32.500 0.194 0.000 1.522 46 K HN 0.650 nan 8.250 nan 0.000 0.412 47 H N -0.822 118.271 119.070 0.039 0.000 1.452 47 H HA -0.247 4.309 4.556 -0.000 0.000 0.090 47 H C 0.055 175.567 175.328 0.306 0.000 1.560 47 H CA 0.783 56.875 56.048 0.073 0.000 1.901 47 H CB -1.123 28.667 29.762 0.046 0.000 2.257 47 H HN 0.557 nan 8.280 nan 0.000 0.961 48 V N -3.417 116.792 119.914 0.492 0.000 3.268 48 V HA -0.157 3.963 4.120 -0.000 0.000 0.471 48 V C -0.293 176.165 176.094 0.607 0.000 0.682 48 V CA 0.058 62.615 62.300 0.430 0.000 2.012 48 V CB -0.382 31.587 31.823 0.244 0.000 2.471 48 V HN 0.756 nan 8.190 nan 0.000 0.498 49 V N 4.469 124.537 119.914 0.257 0.000 2.470 49 V HA 0.400 4.520 4.120 -0.000 0.000 0.276 49 V C -0.284 175.906 176.094 0.161 0.000 1.040 49 V CA 0.394 62.849 62.300 0.257 0.000 1.008 49 V CB 0.812 32.690 31.823 0.090 0.000 0.990 49 V HN 0.521 nan 8.190 nan 0.000 0.477 50 F N 5.224 125.209 119.950 0.060 0.000 2.444 50 F HA 0.599 5.126 4.527 -0.000 0.000 0.342 50 F C 0.574 176.393 175.800 0.033 0.000 1.121 50 F CA -0.829 57.199 58.000 0.046 0.000 0.997 50 F CB 1.248 40.284 39.000 0.059 0.000 1.130 50 F HN 0.285 nan 8.300 nan 0.000 0.454 51 R N 2.382 122.939 120.500 0.096 0.000 2.474 51 R HA 0.348 4.688 4.340 -0.000 0.000 0.295 51 R C 0.345 176.697 176.300 0.087 0.000 0.980 51 R CA -0.462 55.684 56.100 0.076 0.000 0.934 51 R CB 1.809 32.126 30.300 0.029 0.000 1.101 51 R HN 0.743 nan 8.270 nan 0.000 0.469 52 E N 1.513 121.756 120.200 0.072 0.000 2.251 52 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 52 E C -0.290 176.329 176.600 0.033 0.000 0.964 52 E CA 0.126 56.561 56.400 0.058 0.000 0.868 52 E CB 0.296 30.020 29.700 0.040 0.000 0.828 52 E HN 0.344 nan 8.360 nan 0.000 0.481 53 K N 1.576 121.991 120.400 0.025 0.000 2.620 53 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 53 K C 0.141 176.744 176.600 0.005 0.000 0.967 53 K CA 0.723 57.017 56.287 0.011 0.000 1.017 53 K CB 0.148 32.655 32.500 0.012 0.000 0.853 53 K HN -0.154 nan 8.250 nan 0.000 0.504 54 K N 0.000 120.394 120.400 -0.010 0.000 0.000 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 54 K CA 0.000 56.271 56.287 -0.027 0.000 0.000 54 K CB 0.000 32.464 32.500 -0.060 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000