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 2ay0_1_E DATA FIRST_RESID 2 DATA SEQUENCE GTTTMGVMLD DATRERIKSA ATRIDRTPHW LIKQAIFSYL EQLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.904 174.900 0.007 0.000 0.946 2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 T N -0.365 114.193 114.554 0.006 0.000 2.929 3 T HA 0.859 5.210 4.350 0.002 0.000 0.284 3 T C 0.574 175.275 174.700 0.002 0.000 1.014 3 T CA 0.239 62.343 62.100 0.007 0.000 1.051 3 T CB 2.052 70.924 68.868 0.007 0.000 1.028 3 T HN 1.352 nan 8.240 nan 0.000 0.485 4 T N -0.699 113.856 114.554 0.001 0.000 2.888 4 T HA 0.703 5.054 4.350 0.002 0.000 0.288 4 T C -0.487 174.208 174.700 -0.008 0.000 1.063 4 T CA -0.820 61.278 62.100 -0.003 0.000 1.010 4 T CB 1.524 70.392 68.868 -0.001 0.000 1.214 4 T HN 0.682 nan 8.240 nan 0.000 0.533 5 T N 1.743 116.292 114.554 -0.009 0.000 2.856 5 T HA 0.645 4.996 4.350 0.002 0.000 0.283 5 T C -0.699 173.996 174.700 -0.008 0.000 1.008 5 T CA -0.686 61.407 62.100 -0.012 0.000 0.997 5 T CB 1.258 70.118 68.868 -0.014 0.000 0.992 5 T HN 0.708 nan 8.240 nan 0.000 0.454 6 M N 1.803 121.397 119.600 -0.009 0.000 2.465 6 M HA 0.602 5.083 4.480 0.002 0.000 0.316 6 M C 0.115 176.413 176.300 -0.003 0.000 1.121 6 M CA -0.669 54.626 55.300 -0.008 0.000 0.934 6 M CB 1.615 34.206 32.600 -0.014 0.000 1.692 6 M HN 0.807 nan 8.290 nan 0.000 0.444 7 G N 2.400 111.198 108.800 -0.003 0.000 2.390 7 G HA2 0.526 4.487 3.960 0.002 0.000 0.270 7 G HA3 0.526 4.487 3.960 0.002 0.000 0.270 7 G C -1.205 173.691 174.900 -0.007 0.000 1.211 7 G CA -0.372 44.728 45.100 0.000 0.000 0.842 7 G HN 0.547 nan 8.290 nan 0.000 0.519 8 V N 4.175 124.086 119.914 -0.006 0.000 2.443 8 V HA 0.287 4.408 4.120 0.002 0.000 0.293 8 V C 0.242 176.326 176.094 -0.018 0.000 1.021 8 V CA -0.555 61.734 62.300 -0.018 0.000 0.848 8 V CB 1.467 33.275 31.823 -0.026 0.000 0.998 8 V HN 0.769 nan 8.190 nan 0.000 0.424 9 M N 6.115 125.703 119.600 -0.021 0.000 2.184 9 M HA 0.467 4.948 4.480 0.002 0.000 0.351 9 M C -0.938 175.346 176.300 -0.026 0.000 1.395 9 M CA 0.268 55.556 55.300 -0.020 0.000 1.117 9 M CB 0.476 33.065 32.600 -0.018 0.000 1.708 9 M HN 0.430 nan 8.290 nan 0.000 0.468 10 L N 3.393 124.601 121.223 -0.025 0.000 2.381 10 L HA 0.401 4.742 4.340 0.002 0.000 0.274 10 L C -0.264 176.591 176.870 -0.024 0.000 0.988 10 L CA -1.133 53.690 54.840 -0.029 0.000 0.824 10 L CB 1.876 43.915 42.059 -0.034 0.000 1.263 10 L HN 0.639 nan 8.230 nan 0.000 0.410 11 D N 0.609 120.996 120.400 -0.022 0.000 2.358 11 D HA 0.018 4.659 4.640 0.002 0.000 0.244 11 D C 0.313 176.601 176.300 -0.019 0.000 1.163 11 D CA -0.306 53.683 54.000 -0.018 0.000 0.945 11 D CB 1.077 41.867 40.800 -0.017 0.000 1.152 11 D HN 0.378 nan 8.370 nan 0.000 0.451 12 D N 0.700 121.091 120.400 -0.016 0.000 2.144 12 D HA -0.083 4.558 4.640 0.002 0.000 0.200 12 D C 1.898 178.189 176.300 -0.016 0.000 0.978 12 D CA 1.930 55.921 54.000 -0.016 0.000 0.833 12 D CB -0.531 40.261 40.800 -0.012 0.000 0.961 12 D HN 0.580 nan 8.370 nan 0.000 0.470 13 A N 0.352 123.164 122.820 -0.014 0.000 1.902 13 A HA -0.169 4.152 4.320 0.002 0.000 0.217 13 A C 2.336 179.911 177.584 -0.015 0.000 1.181 13 A CA 2.096 54.125 52.037 -0.013 0.000 0.623 13 A CB -0.893 18.100 19.000 -0.011 0.000 0.818 13 A HN 0.233 nan 8.150 nan 0.000 0.443 14 T N -0.558 113.985 114.554 -0.019 0.000 2.737 14 T HA -0.105 4.246 4.350 0.002 0.000 0.265 14 T C 2.109 176.794 174.700 -0.024 0.000 1.038 14 T CA 1.082 63.169 62.100 -0.022 0.000 1.144 14 T CB -0.244 68.608 68.868 -0.027 0.000 0.866 14 T HN 0.337 nan 8.240 nan 0.000 0.434 15 R N 1.157 121.641 120.500 -0.027 0.000 2.096 15 R HA -0.137 4.204 4.340 0.002 0.000 0.240 15 R C 2.386 178.670 176.300 -0.026 0.000 1.139 15 R CA 1.713 57.794 56.100 -0.031 0.000 0.952 15 R CB -0.469 29.812 30.300 -0.031 0.000 0.854 15 R HN 0.599 nan 8.270 nan 0.000 0.436 16 E N -0.264 119.924 120.200 -0.020 0.000 2.058 16 E HA -0.184 4.167 4.350 0.002 0.000 0.194 16 E C 2.219 178.811 176.600 -0.013 0.000 0.997 16 E CA 1.145 57.535 56.400 -0.016 0.000 0.801 16 E CB -0.122 29.571 29.700 -0.013 0.000 0.746 16 E HN 0.249 nan 8.360 nan 0.000 0.450 17 R N 0.298 120.791 120.500 -0.012 0.000 2.105 17 R HA -0.121 4.220 4.340 0.002 0.000 0.239 17 R C 2.317 178.615 176.300 -0.005 0.000 1.135 17 R CA 1.106 57.202 56.100 -0.007 0.000 0.967 17 R CB -0.203 30.093 30.300 -0.007 0.000 0.861 17 R HN 0.209 nan 8.270 nan 0.000 0.442 18 I N 0.194 120.758 120.570 -0.010 0.000 2.202 18 I HA -0.297 3.874 4.170 0.002 0.000 0.242 18 I C 2.364 178.479 176.117 -0.004 0.000 1.091 18 I CA 1.220 62.517 61.300 -0.006 0.000 1.368 18 I CB -0.118 37.869 38.000 -0.023 0.000 1.058 18 I HN -0.021 nan 8.210 nan 0.000 0.410 19 K N 0.512 120.903 120.400 -0.014 0.000 2.026 19 K HA -0.147 4.174 4.320 0.002 0.000 0.208 19 K C 2.346 178.940 176.600 -0.010 0.000 1.048 19 K CA 1.594 57.872 56.287 -0.015 0.000 0.929 19 K CB -1.084 31.404 32.500 -0.020 0.000 0.713 19 K HN 0.679 nan 8.250 nan 0.000 0.439 20 S N 1.062 116.757 115.700 -0.008 0.000 2.368 20 S HA -0.079 4.392 4.470 0.002 0.000 0.225 20 S C 2.334 176.932 174.600 -0.003 0.000 1.030 20 S CA 1.112 59.308 58.200 -0.007 0.000 0.999 20 S CB -0.625 62.571 63.200 -0.006 0.000 0.844 20 S HN 0.458 nan 8.310 nan 0.000 0.459 21 A N 2.289 125.112 122.820 0.005 0.000 1.908 21 A HA 0.208 4.529 4.320 0.002 0.000 0.218 21 A C 2.550 180.144 177.584 0.015 0.000 1.181 21 A CA 1.995 54.042 52.037 0.017 0.000 0.627 21 A CB -1.503 17.515 19.000 0.031 0.000 0.818 21 A HN 0.890 nan 8.150 nan 0.000 0.445 22 A N -1.287 121.542 122.820 0.015 0.000 1.898 22 A HA -0.033 4.288 4.320 0.002 0.000 0.216 22 A C 2.293 179.851 177.584 -0.042 0.000 1.181 22 A CA 2.149 54.187 52.037 0.002 0.000 0.620 22 A CB -1.222 17.791 19.000 0.021 0.000 0.819 22 A HN 0.420 nan 8.150 nan 0.000 0.442 23 T N -0.656 113.879 114.554 -0.031 0.000 2.720 23 T HA -0.162 4.189 4.350 0.002 0.000 0.268 23 T C 2.058 176.731 174.700 -0.044 0.000 1.037 23 T CA 1.620 63.697 62.100 -0.039 0.000 1.144 23 T CB -0.225 68.628 68.868 -0.026 0.000 0.864 23 T HN 0.528 nan 8.240 nan 0.000 0.444 24 R N 0.964 121.444 120.500 -0.033 0.000 2.083 24 R HA -0.041 4.300 4.340 0.002 0.000 0.237 24 R C 2.238 178.510 176.300 -0.047 0.000 1.137 24 R CA 1.470 57.552 56.100 -0.030 0.000 0.951 24 R CB -0.337 29.955 30.300 -0.014 0.000 0.851 24 R HN 0.611 nan 8.270 nan 0.000 0.434 25 I N -2.577 117.952 120.570 -0.067 0.000 3.812 25 I HA 0.176 4.347 4.170 0.002 0.000 0.320 25 I C -0.443 175.562 176.117 -0.188 0.000 1.276 25 I CA 0.047 61.281 61.300 -0.111 0.000 1.164 25 I CB 0.245 38.180 38.000 -0.107 0.000 1.009 25 I HN 0.083 nan 8.210 nan 0.000 0.431 26 D N 2.270 122.577 120.400 -0.155 0.000 2.746 26 D HA -0.164 4.477 4.640 0.002 0.000 0.236 26 D C -0.260 175.881 176.300 -0.264 0.000 1.129 26 D CA 0.649 54.549 54.000 -0.166 0.000 0.691 26 D CB -0.133 40.585 40.800 -0.137 0.000 1.077 26 D HN 0.491 nan 8.370 nan 0.000 0.432 27 R N -0.992 119.329 120.500 -0.298 0.000 2.885 27 R HA 0.664 5.005 4.340 0.002 0.000 0.260 27 R C 0.334 176.553 176.300 -0.135 0.000 1.107 27 R CA -0.202 55.659 56.100 -0.398 0.000 0.978 27 R CB 0.465 30.200 30.300 -0.943 0.000 1.227 27 R HN 0.224 nan 8.270 nan 0.000 0.473 28 T N -2.031 112.520 114.554 -0.005 0.000 2.902 28 T HA 0.318 4.669 4.350 0.002 0.000 0.280 28 T C -1.876 172.906 174.700 0.137 0.000 0.992 28 T CA -1.661 60.489 62.100 0.083 0.000 1.015 28 T CB 1.457 70.410 68.868 0.141 0.000 1.044 28 T HN 0.114 nan 8.240 nan 0.000 0.520 29 P HA -0.140 nan 4.420 nan 0.000 0.215 29 P C 1.167 178.472 177.300 0.009 0.000 1.157 29 P CA 1.490 64.582 63.100 -0.014 0.000 0.874 29 P CB -0.129 31.488 31.700 -0.138 0.000 0.790 30 H N -3.420 115.709 119.070 0.100 0.000 2.387 30 H HA -0.145 4.412 4.556 0.001 0.000 0.299 30 H C 1.941 177.333 175.328 0.107 0.000 1.090 30 H CA 1.304 57.398 56.048 0.075 0.000 1.332 30 H CB -0.594 29.207 29.762 0.065 0.000 1.386 30 H HN 0.204 nan 8.280 nan 0.000 0.516 31 W N 1.102 122.471 121.300 0.114 0.000 2.355 31 W HA -0.220 4.441 4.660 0.001 0.000 0.309 31 W C 2.205 178.751 176.519 0.045 0.000 1.206 31 W CA 1.419 58.811 57.345 0.079 0.000 1.284 31 W CB -0.376 29.125 29.460 0.068 0.000 1.145 31 W HN 0.198 nan 8.180 nan 0.000 0.502 32 L N 0.353 121.849 121.223 0.454 0.000 2.046 32 L HA -0.183 4.158 4.340 0.002 0.000 0.208 32 L C 2.275 179.158 176.870 0.021 0.000 1.077 32 L CA 1.821 56.841 54.840 0.300 0.000 0.747 32 L CB -0.512 41.702 42.059 0.257 0.000 0.896 32 L HN 0.059 nan 8.230 nan 0.000 0.432 33 I N -0.378 120.185 120.570 -0.012 0.000 2.252 33 I HA -0.253 3.918 4.170 0.002 0.000 0.245 33 I C 2.378 178.364 176.117 -0.218 0.000 1.102 33 I CA 0.798 62.044 61.300 -0.089 0.000 1.385 33 I CB -0.340 37.626 38.000 -0.056 0.000 1.064 33 I HN 0.190 nan 8.210 nan 0.000 0.414 34 K N 0.406 120.633 120.400 -0.287 0.000 2.057 34 K HA -0.228 4.093 4.320 0.002 0.000 0.207 34 K C 2.030 178.202 176.600 -0.715 0.000 1.049 34 K CA 1.364 57.286 56.287 -0.608 0.000 0.931 34 K CB -0.609 31.604 32.500 -0.479 0.000 0.714 34 K HN 0.236 nan 8.250 nan 0.000 0.440 35 Q N 0.927 120.443 119.800 -0.473 0.000 2.096 35 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 35 Q C 1.860 177.773 176.000 -0.145 0.000 0.982 35 Q CA 2.009 57.625 55.803 -0.312 0.000 0.850 35 Q CB -0.359 28.063 28.738 -0.525 0.000 0.901 35 Q HN 0.281 nan 8.270 nan 0.000 0.422 36 A N 0.044 122.775 122.820 -0.147 0.000 1.877 36 A HA -0.145 4.176 4.320 0.002 0.000 0.216 36 A C 2.144 179.686 177.584 -0.070 0.000 1.186 36 A CA 1.536 53.530 52.037 -0.072 0.000 0.620 36 A CB -0.743 18.211 19.000 -0.078 0.000 0.822 36 A HN 0.478 nan 8.150 nan 0.000 0.443 37 I N -1.472 118.975 120.570 -0.206 0.000 2.142 37 I HA -0.273 3.898 4.170 0.002 0.000 0.240 37 I C 2.377 178.463 176.117 -0.051 0.000 1.078 37 I CA 1.574 62.760 61.300 -0.190 0.000 1.343 37 I CB -0.457 37.321 38.000 -0.370 0.000 1.046 37 I HN 0.391 nan 8.210 nan 0.000 0.405 38 F N -0.072 119.862 119.950 -0.025 0.000 2.102 38 F HA -0.284 4.244 4.527 0.001 0.000 0.298 38 F C 2.984 178.783 175.800 -0.003 0.000 1.105 38 F CA 1.329 59.310 58.000 -0.030 0.000 1.239 38 F CB -0.588 38.363 39.000 -0.081 0.000 0.991 38 F HN 0.056 nan 8.300 nan 0.000 0.474 39 S N -0.446 115.365 115.700 0.185 0.000 2.368 39 S HA -0.291 4.180 4.470 0.002 0.000 0.225 39 S C 1.930 176.610 174.600 0.132 0.000 1.030 39 S CA 1.295 59.571 58.200 0.127 0.000 0.999 39 S CB -0.706 62.554 63.200 0.100 0.000 0.844 39 S HN 0.475 nan 8.310 nan 0.000 0.459 40 Y N 1.391 121.703 120.300 0.019 0.000 2.242 40 Y HA 0.050 4.601 4.550 0.002 0.000 0.291 40 Y C 2.050 177.961 175.900 0.019 0.000 1.137 40 Y CA 1.505 59.611 58.100 0.009 0.000 1.181 40 Y CB -0.163 38.292 38.460 -0.009 0.000 0.989 40 Y HN 0.231 nan 8.280 nan 0.000 0.527 41 L N -0.059 121.243 121.223 0.133 0.000 2.012 41 L HA -0.262 4.079 4.340 0.002 0.000 0.210 41 L C 2.272 179.137 176.870 -0.010 0.000 1.073 41 L CA 1.866 56.742 54.840 0.059 0.000 0.748 41 L CB -0.521 41.609 42.059 0.120 0.000 0.891 41 L HN 0.302 nan 8.230 nan 0.000 0.431 42 E N -0.419 119.791 120.200 0.015 0.000 2.051 42 E HA -0.273 4.078 4.350 0.002 0.000 0.192 42 E C 2.234 178.801 176.600 -0.055 0.000 0.991 42 E CA 1.213 57.606 56.400 -0.011 0.000 0.799 42 E CB -0.097 29.610 29.700 0.010 0.000 0.748 42 E HN 0.530 nan 8.360 nan 0.000 0.449 43 Q N 0.434 120.181 119.800 -0.089 0.000 2.061 43 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 43 Q C 2.372 178.253 176.000 -0.199 0.000 0.984 43 Q CA 1.184 56.900 55.803 -0.145 0.000 0.846 43 Q CB -0.149 28.472 28.738 -0.195 0.000 0.902 43 Q HN 0.320 nan 8.270 nan 0.000 0.421 44 L N 0.447 121.502 121.223 -0.281 0.000 2.017 44 L HA -0.146 4.195 4.340 0.002 0.000 0.208 44 L C 1.057 177.859 176.870 -0.113 0.000 1.073 44 L CA 0.905 55.608 54.840 -0.227 0.000 0.745 44 L CB -0.291 41.625 42.059 -0.238 0.000 0.894 44 L HN 0.259 nan 8.230 nan 0.000 0.432 45 E N 0.000 120.152 120.200 -0.080 0.000 0.000 45 E HA 0.000 4.351 4.350 0.002 0.000 0.000 45 E CA 0.000 56.372 56.400 -0.047 0.000 0.000 45 E CB 0.000 29.683 29.700 -0.028 0.000 0.000 45 E HN 0.000 nan 8.360 nan 0.000 0.000