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 3df1_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.510 176.600 -0.150 0.000 1.382 19 E CA 0.000 56.340 56.400 -0.101 0.000 0.976 19 E CB 0.000 29.601 29.700 -0.164 0.000 0.812 20 I N -0.841 119.660 120.570 -0.115 0.000 2.850 20 I HA 0.571 4.741 4.170 0.000 0.000 0.282 20 I C -1.236 174.839 176.117 -0.071 0.000 1.629 20 I CA -0.776 60.466 61.300 -0.096 0.000 0.792 20 I CB 1.247 39.186 38.000 -0.101 0.000 1.776 20 I HN -0.129 nan 8.210 nan 0.000 0.578 21 D N 2.456 122.815 120.400 -0.067 0.000 2.530 21 D HA 0.133 4.773 4.640 0.000 0.000 0.193 21 D C 0.281 176.507 176.300 -0.123 0.000 1.243 21 D CA -0.549 53.382 54.000 -0.115 0.000 0.803 21 D CB 0.930 41.617 40.800 -0.188 0.000 1.955 21 D HN 0.358 nan 8.370 nan 0.000 0.529 22 Y N 3.492 123.764 120.300 -0.046 0.000 2.315 22 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 22 Y C 2.056 177.941 175.900 -0.026 0.000 1.154 22 Y CA 1.685 59.758 58.100 -0.044 0.000 1.229 22 Y CB -0.420 38.007 38.460 -0.055 0.000 0.980 22 Y HN 0.328 nan 8.280 nan 0.000 0.540 23 K N 0.753 120.799 120.400 -0.590 0.000 2.097 23 K HA -0.193 4.127 4.320 0.000 0.000 0.205 23 K C 0.920 177.430 176.600 -0.149 0.000 1.050 23 K CA 1.883 57.965 56.287 -0.342 0.000 0.938 23 K CB -0.537 31.700 32.500 -0.437 0.000 0.718 23 K HN 0.247 nan 8.250 nan 0.000 0.442 24 D N 1.848 122.163 120.400 -0.143 0.000 2.826 24 D HA -0.034 4.606 4.640 0.000 0.000 0.229 24 D C 1.022 177.307 176.300 -0.024 0.000 1.091 24 D CA 0.029 53.986 54.000 -0.071 0.000 1.061 24 D CB -0.391 40.371 40.800 -0.065 0.000 1.155 24 D HN 0.537 nan 8.370 nan 0.000 0.450 25 I N -1.997 118.564 120.570 -0.014 0.000 2.623 25 I HA -0.227 3.943 4.170 0.000 0.000 0.261 25 I C 1.871 177.995 176.117 0.012 0.000 1.204 25 I CA 0.873 62.180 61.300 0.012 0.000 1.444 25 I CB -0.291 37.719 38.000 0.017 0.000 1.094 25 I HN 0.069 nan 8.210 nan 0.000 0.451 26 A N 1.850 124.671 122.820 0.001 0.000 1.840 26 A HA -0.094 4.226 4.320 0.000 0.000 0.214 26 A C 2.381 179.969 177.584 0.006 0.000 1.198 26 A CA 2.184 54.220 52.037 -0.002 0.000 0.608 26 A CB -1.255 17.739 19.000 -0.011 0.000 0.839 26 A HN 0.450 nan 8.150 nan 0.000 0.443 27 T N 1.241 115.810 114.554 0.024 0.000 2.720 27 T HA -0.136 4.214 4.350 0.000 0.000 0.268 27 T C 1.796 176.584 174.700 0.147 0.000 1.037 27 T CA 1.616 63.759 62.100 0.071 0.000 1.144 27 T CB -0.544 68.385 68.868 0.101 0.000 0.864 27 T HN 0.372 nan 8.240 nan 0.000 0.444 28 L N 0.540 121.848 121.223 0.143 0.000 2.083 28 L HA -0.085 4.255 4.340 0.000 0.000 0.209 28 L C 2.477 179.420 176.870 0.122 0.000 1.083 28 L CA 1.343 56.300 54.840 0.194 0.000 0.752 28 L CB -0.714 41.404 42.059 0.098 0.000 0.899 28 L HN 0.220 nan 8.230 nan 0.000 0.433 29 K N 0.493 120.916 120.400 0.039 0.000 2.442 29 K HA -0.150 4.170 4.320 0.000 0.000 0.199 29 K C 1.474 178.038 176.600 -0.061 0.000 1.044 29 K CA 1.174 57.460 56.287 -0.002 0.000 0.941 29 K CB -0.269 32.225 32.500 -0.011 0.000 0.759 29 K HN 0.406 nan 8.250 nan 0.000 0.472 30 N N -0.377 118.232 118.700 -0.151 0.000 2.333 30 N HA -0.062 4.678 4.740 0.000 0.000 0.178 30 N C 0.185 175.416 175.510 -0.464 0.000 1.018 30 N CA 0.838 53.663 53.050 -0.375 0.000 0.882 30 N CB 0.166 38.280 38.487 -0.623 0.000 0.984 30 N HN 0.218 nan 8.380 nan 0.000 0.434 31 Y N 0.328 120.624 120.300 -0.006 0.000 2.801 31 Y HA 0.498 5.048 4.550 0.000 0.000 0.318 31 Y C -0.318 175.581 175.900 -0.002 0.000 1.073 31 Y CA -0.320 57.778 58.100 -0.003 0.000 1.360 31 Y CB 0.069 38.527 38.460 -0.004 0.000 1.220 31 Y HN -0.153 nan 8.280 nan 0.000 0.536 32 I N 0.454 121.065 120.570 0.068 0.000 2.586 32 I HA 0.150 4.320 4.170 0.000 0.000 0.288 32 I C 0.397 176.528 176.117 0.024 0.000 1.147 32 I CA -0.730 60.602 61.300 0.052 0.000 1.047 32 I CB 2.156 40.184 38.000 0.047 0.000 1.244 32 I HN 0.185 nan 8.210 nan 0.000 0.429 33 T N 1.377 115.948 114.554 0.028 0.000 3.449 33 T HA 0.180 4.530 4.350 0.000 0.000 0.387 33 T C 0.931 175.644 174.700 0.021 0.000 1.222 33 T CA 0.323 62.434 62.100 0.019 0.000 1.008 33 T CB 0.576 69.458 68.868 0.024 0.000 1.688 33 T HN 0.532 nan 8.240 nan 0.000 0.542 34 E N 0.169 120.382 120.200 0.022 0.000 2.122 34 E HA 0.147 4.497 4.350 0.000 0.000 0.190 34 E C 2.266 178.887 176.600 0.036 0.000 0.977 34 E CA 0.672 57.087 56.400 0.025 0.000 0.820 34 E CB -0.319 29.394 29.700 0.021 0.000 0.770 34 E HN 0.498 nan 8.360 nan 0.000 0.462 35 S N -0.369 115.354 115.700 0.038 0.000 2.660 35 S HA 0.127 4.597 4.470 0.000 0.000 0.228 35 S C 1.500 176.136 174.600 0.060 0.000 0.966 35 S CA 0.625 58.854 58.200 0.048 0.000 0.940 35 S CB -0.275 62.952 63.200 0.044 0.000 0.773 35 S HN 0.524 nan 8.310 nan 0.000 0.535 36 G N 2.214 111.046 108.800 0.052 0.000 2.328 36 G HA2 -0.359 3.601 3.960 0.000 0.000 0.256 36 G HA3 -0.359 3.601 3.960 0.000 0.000 0.256 36 G C 0.157 175.083 174.900 0.042 0.000 1.014 36 G CA 0.552 45.683 45.100 0.051 0.000 0.620 36 G HN 0.646 nan 8.290 nan 0.000 0.530 37 K N 2.279 122.708 120.400 0.048 0.000 2.436 37 K HA 0.470 4.790 4.320 0.000 0.000 0.275 37 K C 1.213 177.839 176.600 0.043 0.000 0.999 37 K CA -0.155 56.158 56.287 0.044 0.000 0.980 37 K CB 1.035 33.563 32.500 0.046 0.000 0.919 37 K HN 0.617 nan 8.250 nan 0.000 0.484 38 I N 0.197 120.792 120.570 0.042 0.000 2.779 38 I HA 0.058 4.228 4.170 0.000 0.000 0.285 38 I C 0.306 176.463 176.117 0.066 0.000 1.134 38 I CA -0.830 60.506 61.300 0.060 0.000 1.398 38 I CB 0.471 38.498 38.000 0.045 0.000 1.404 38 I HN 0.565 nan 8.210 nan 0.000 0.587 39 V N 2.243 122.215 119.914 0.097 0.000 2.583 39 V HA 0.451 4.571 4.120 0.000 0.000 0.287 39 V C -2.311 173.834 176.094 0.084 0.000 1.051 39 V CA -1.607 60.745 62.300 0.088 0.000 1.010 39 V CB 0.099 31.982 31.823 0.101 0.000 0.988 39 V HN 0.719 nan 8.190 nan 0.000 0.478 40 P HA 0.100 nan 4.420 nan 0.000 0.267 40 P C 1.058 178.393 177.300 0.058 0.000 1.201 40 P CA 0.518 63.647 63.100 0.048 0.000 0.775 40 P CB 0.539 32.261 31.700 0.037 0.000 0.854 41 S N 2.280 118.006 115.700 0.043 0.000 2.442 41 S HA -0.203 4.267 4.470 0.000 0.000 0.236 41 S C 1.564 176.192 174.600 0.048 0.000 1.007 41 S CA 0.861 59.088 58.200 0.045 0.000 0.965 41 S CB -0.670 62.545 63.200 0.024 0.000 0.773 41 S HN 0.528 nan 8.310 nan 0.000 0.504 42 R N 1.571 122.094 120.500 0.039 0.000 2.052 42 R HA 0.210 4.550 4.340 0.000 0.000 0.226 42 R C 2.159 178.482 176.300 0.039 0.000 1.145 42 R CA 1.230 57.350 56.100 0.033 0.000 0.952 42 R CB -0.999 29.316 30.300 0.024 0.000 0.847 42 R HN 0.388 nan 8.270 nan 0.000 0.431 43 I N 1.668 122.263 120.570 0.041 0.000 2.399 43 I HA -0.219 3.951 4.170 0.000 0.000 0.254 43 I C 1.419 177.566 176.117 0.049 0.000 1.146 43 I CA 1.538 62.862 61.300 0.039 0.000 1.412 43 I CB -0.320 37.703 38.000 0.038 0.000 1.076 43 I HN 0.348 nan 8.210 nan 0.000 0.432 44 T N -0.531 114.069 114.554 0.076 0.000 3.037 44 T HA 0.169 4.519 4.350 0.000 0.000 0.252 44 T C 1.443 176.198 174.700 0.091 0.000 1.073 44 T CA 0.737 62.901 62.100 0.106 0.000 1.091 44 T CB 0.400 69.392 68.868 0.206 0.000 0.935 44 T HN 0.564 nan 8.240 nan 0.000 0.488 45 G N 2.338 111.180 108.800 0.069 0.000 2.179 45 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 45 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 45 G C 0.326 175.265 174.900 0.066 0.000 1.010 45 G CA 0.748 45.881 45.100 0.055 0.000 0.736 45 G HN 0.675 nan 8.290 nan 0.000 0.513 46 T N -0.608 113.998 114.554 0.086 0.000 2.902 46 T HA 0.578 4.928 4.350 0.000 0.000 0.280 46 T C 1.105 175.839 174.700 0.057 0.000 0.992 46 T CA -0.503 61.658 62.100 0.101 0.000 1.015 46 T CB 0.469 69.416 68.868 0.131 0.000 1.044 46 T HN 0.448 nan 8.240 nan 0.000 0.520 47 R N 1.834 122.362 120.500 0.047 0.000 2.623 47 R HA 0.319 4.659 4.340 0.000 0.000 0.271 47 R C 1.541 177.816 176.300 -0.041 0.000 1.043 47 R CA 0.086 56.151 56.100 -0.059 0.000 1.083 47 R CB 0.255 30.398 30.300 -0.262 0.000 0.974 47 R HN 0.782 nan 8.270 nan 0.000 0.436 48 A N 3.320 126.105 122.820 -0.057 0.000 1.933 48 A HA -0.197 4.123 4.320 0.000 0.000 0.218 48 A C 2.061 179.619 177.584 -0.044 0.000 1.175 48 A CA 1.463 53.478 52.037 -0.037 0.000 0.628 48 A CB -0.321 18.657 19.000 -0.036 0.000 0.814 48 A HN 0.835 nan 8.150 nan 0.000 0.444 49 K N -1.235 119.104 120.400 -0.102 0.000 2.063 49 K HA -0.184 4.136 4.320 0.000 0.000 0.208 49 K C 1.778 178.386 176.600 0.013 0.000 1.048 49 K CA 1.822 58.049 56.287 -0.099 0.000 0.928 49 K CB -0.343 32.026 32.500 -0.219 0.000 0.713 49 K HN 0.697 nan 8.250 nan 0.000 0.442 50 Y N 0.049 120.318 120.300 -0.051 0.000 2.243 50 Y HA -0.187 4.363 4.550 -0.000 0.000 0.293 50 Y C 2.716 178.551 175.900 -0.109 0.000 1.124 50 Y CA 0.485 58.540 58.100 -0.075 0.000 1.159 50 Y CB 0.034 38.450 38.460 -0.074 0.000 1.008 50 Y HN 0.249 nan 8.280 nan 0.000 0.527 51 Q N 1.273 121.112 119.800 0.064 0.000 2.112 51 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 51 Q C 1.974 177.953 176.000 -0.035 0.000 0.987 51 Q CA 1.751 57.538 55.803 -0.026 0.000 0.858 51 Q CB -0.132 28.599 28.738 -0.012 0.000 0.905 51 Q HN 0.286 nan 8.270 nan 0.000 0.420 52 R N -0.300 120.195 120.500 -0.009 0.000 2.082 52 R HA -0.184 4.156 4.340 0.000 0.000 0.228 52 R C 2.421 178.707 176.300 -0.022 0.000 1.140 52 R CA 1.774 57.865 56.100 -0.015 0.000 0.920 52 R CB -0.675 29.621 30.300 -0.006 0.000 0.828 52 R HN 0.485 nan 8.270 nan 0.000 0.430 53 Q N 0.940 120.738 119.800 -0.003 0.000 2.152 53 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 53 Q C 2.231 178.202 176.000 -0.049 0.000 0.985 53 Q CA 1.426 57.221 55.803 -0.013 0.000 0.863 53 Q CB -0.060 28.686 28.738 0.014 0.000 0.904 53 Q HN 0.304 nan 8.270 nan 0.000 0.422 54 L N -0.014 121.161 121.223 -0.080 0.000 1.973 54 L HA -0.120 4.220 4.340 0.000 0.000 0.208 54 L C 2.336 179.131 176.870 -0.124 0.000 1.073 54 L CA 1.866 56.616 54.840 -0.150 0.000 0.746 54 L CB -0.637 41.254 42.059 -0.281 0.000 0.891 54 L HN 0.207 nan 8.230 nan 0.000 0.433 55 A N 0.133 122.888 122.820 -0.110 0.000 1.927 55 A HA -0.307 4.013 4.320 0.000 0.000 0.220 55 A C 2.328 179.867 177.584 -0.075 0.000 1.185 55 A CA 2.330 54.321 52.037 -0.077 0.000 0.639 55 A CB -0.831 18.137 19.000 -0.052 0.000 0.820 55 A HN 0.597 nan 8.150 nan 0.000 0.451 56 R N -0.729 119.728 120.500 -0.072 0.000 2.127 56 R HA -0.098 4.242 4.340 0.000 0.000 0.238 56 R C 2.465 178.703 176.300 -0.103 0.000 1.134 56 R CA 1.112 57.160 56.100 -0.087 0.000 0.975 56 R CB -0.523 29.737 30.300 -0.066 0.000 0.865 56 R HN 0.557 nan 8.270 nan 0.000 0.447 57 A N 1.438 124.219 122.820 -0.066 0.000 1.883 57 A HA -0.177 4.143 4.320 0.000 0.000 0.217 57 A C 2.075 179.631 177.584 -0.047 0.000 1.186 57 A CA 1.390 53.413 52.037 -0.024 0.000 0.624 57 A CB -0.402 18.595 19.000 -0.005 0.000 0.822 57 A HN 0.112 nan 8.150 nan 0.000 0.444 58 I N 0.199 120.731 120.570 -0.063 0.000 2.194 58 I HA -0.296 3.874 4.170 0.000 0.000 0.246 58 I C 2.364 178.384 176.117 -0.161 0.000 1.093 58 I CA 1.835 63.093 61.300 -0.071 0.000 1.355 58 I CB -0.361 37.610 38.000 -0.048 0.000 1.046 58 I HN 0.278 nan 8.210 nan 0.000 0.413 59 K N 0.646 120.909 120.400 -0.228 0.000 1.969 59 K HA -0.207 4.113 4.320 0.000 0.000 0.216 59 K C 2.182 178.347 176.600 -0.726 0.000 1.048 59 K CA 2.027 58.054 56.287 -0.434 0.000 0.948 59 K CB -0.453 31.812 32.500 -0.393 0.000 0.726 59 K HN 0.365 nan 8.250 nan 0.000 0.442 60 R N 0.966 121.116 120.500 -0.583 0.000 2.139 60 R HA -0.128 4.212 4.340 0.000 0.000 0.243 60 R C 2.235 178.324 176.300 -0.351 0.000 1.145 60 R CA 1.497 57.270 56.100 -0.545 0.000 0.976 60 R CB -0.658 29.416 30.300 -0.377 0.000 0.866 60 R HN 0.168 nan 8.270 nan 0.000 0.449 61 A N 1.728 124.437 122.820 -0.184 0.000 1.897 61 A HA -0.054 4.266 4.320 0.000 0.000 0.215 61 A C 2.173 179.747 177.584 -0.016 0.000 1.181 61 A CA 1.074 53.100 52.037 -0.019 0.000 0.620 61 A CB -0.335 18.703 19.000 0.063 0.000 0.821 61 A HN 0.318 nan 8.150 nan 0.000 0.443 62 R N -1.417 119.033 120.500 -0.084 0.000 2.152 62 R HA -0.108 4.232 4.340 0.000 0.000 0.232 62 R C 1.222 177.657 176.300 0.226 0.000 1.117 62 R CA 1.486 57.544 56.100 -0.069 0.000 0.981 62 R CB -0.404 29.645 30.300 -0.419 0.000 0.870 62 R HN 0.775 nan 8.270 nan 0.000 0.451 63 Y N -0.854 119.400 120.300 -0.077 0.000 2.529 63 Y HA 0.033 4.583 4.550 0.000 0.000 0.290 63 Y C 0.654 176.556 175.900 0.003 0.000 1.177 63 Y CA -0.478 57.634 58.100 0.021 0.000 1.305 63 Y CB 0.552 39.006 38.460 -0.009 0.000 1.047 63 Y HN -0.019 nan 8.280 nan 0.000 0.522 64 L N -0.961 120.346 121.223 0.141 0.000 3.168 64 L HA 0.194 4.535 4.340 0.000 0.000 0.277 64 L C 1.084 178.004 176.870 0.084 0.000 1.245 64 L CA -0.085 54.803 54.840 0.080 0.000 1.035 64 L CB 0.336 42.417 42.059 0.036 0.000 1.399 64 L HN -0.022 nan 8.230 nan 0.000 0.580 65 S N -0.273 115.489 115.700 0.104 0.000 3.473 65 S HA -0.214 4.256 4.470 0.000 0.000 0.339 65 S C 1.166 175.807 174.600 0.068 0.000 1.148 65 S CA 1.069 59.321 58.200 0.086 0.000 0.969 65 S CB -0.995 62.241 63.200 0.059 0.000 0.936 65 S HN 0.463 nan 8.310 nan 0.000 0.530 66 L N -0.636 120.631 121.223 0.073 0.000 2.585 66 L HA 0.453 4.793 4.340 0.000 0.000 0.226 66 L C 0.658 177.559 176.870 0.051 0.000 1.113 66 L CA 0.441 55.322 54.840 0.068 0.000 0.876 66 L CB 0.210 42.330 42.059 0.101 0.000 1.072 66 L HN 0.339 nan 8.230 nan 0.000 0.468 67 L N -0.091 121.158 121.223 0.043 0.000 2.518 67 L HA 0.453 4.793 4.340 0.000 0.000 0.257 67 L C -2.593 174.297 176.870 0.033 0.000 0.980 67 L CA -1.550 53.305 54.840 0.025 0.000 0.837 67 L CB 3.198 45.256 42.059 -0.002 0.000 1.410 67 L HN -0.245 nan 8.230 nan 0.000 0.410 68 P HA 0.150 nan 4.420 nan 0.000 0.286 68 P C -0.216 177.144 177.300 0.099 0.000 1.269 68 P CA -0.213 62.942 63.100 0.092 0.000 0.787 68 P CB 0.992 32.740 31.700 0.081 0.000 0.920 69 Y N 1.845 122.186 120.300 0.069 0.000 2.181 69 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 69 Y C 1.914 177.854 175.900 0.067 0.000 1.146 69 Y CA 2.148 60.295 58.100 0.078 0.000 1.164 69 Y CB 0.087 38.589 38.460 0.070 0.000 0.982 69 Y HN 0.463 nan 8.280 nan 0.000 0.515 70 T N -4.171 110.522 114.554 0.231 0.000 2.681 70 T HA 0.211 4.561 4.350 0.000 0.000 0.296 70 T C 0.121 174.892 174.700 0.119 0.000 1.157 70 T CA -0.194 61.995 62.100 0.147 0.000 1.025 70 T CB 1.278 70.226 68.868 0.133 0.000 1.441 70 T HN 0.064 nan 8.240 nan 0.000 0.504 71 D N -0.715 119.738 120.400 0.089 0.000 2.317 71 D HA 0.050 4.690 4.640 0.000 0.000 0.211 71 D C 1.744 178.097 176.300 0.088 0.000 0.966 71 D CA 0.422 54.467 54.000 0.075 0.000 0.876 71 D CB 0.099 40.931 40.800 0.053 0.000 0.927 71 D HN 0.525 nan 8.370 nan 0.000 0.519 72 R N -0.930 119.630 120.500 0.100 0.000 2.033 72 R HA 0.150 4.490 4.340 0.000 0.000 0.219 72 R C 0.548 177.005 176.300 0.262 0.000 1.223 72 R CA 0.573 56.738 56.100 0.108 0.000 0.971 72 R CB 0.196 30.514 30.300 0.030 0.000 0.855 72 R HN 0.235 nan 8.270 nan 0.000 0.452 73 H N 0.000 119.092 119.070 0.037 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.069 56.048 0.035 0.000 1.023 73 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496