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 3df3_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 0.000 176.508 176.600 -0.154 0.000 1.382 19 E CA 0.000 56.337 56.400 -0.106 0.000 0.976 19 E CB 0.000 29.597 29.700 -0.172 0.000 0.812 20 I N -0.847 119.654 120.570 -0.116 0.000 2.850 20 I HA 0.570 4.740 4.170 -0.000 0.000 0.282 20 I C -1.251 174.824 176.117 -0.070 0.000 1.629 20 I CA -0.777 60.466 61.300 -0.096 0.000 0.792 20 I CB 1.252 39.192 38.000 -0.100 0.000 1.776 20 I HN -0.126 nan 8.210 nan 0.000 0.578 21 D N 2.573 122.934 120.400 -0.065 0.000 2.530 21 D HA 0.125 4.765 4.640 -0.000 0.000 0.193 21 D C 0.290 176.517 176.300 -0.121 0.000 1.243 21 D CA -0.546 53.388 54.000 -0.110 0.000 0.803 21 D CB 0.889 41.579 40.800 -0.184 0.000 1.955 21 D HN 0.367 nan 8.370 nan 0.000 0.529 22 Y N 3.533 123.805 120.300 -0.047 0.000 2.315 22 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 22 Y C 2.064 177.948 175.900 -0.027 0.000 1.154 22 Y CA 1.715 59.788 58.100 -0.045 0.000 1.229 22 Y CB -0.430 37.997 38.460 -0.055 0.000 0.980 22 Y HN 0.333 nan 8.280 nan 0.000 0.540 23 K N 0.770 120.806 120.400 -0.606 0.000 2.097 23 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 23 K C 0.936 177.444 176.600 -0.155 0.000 1.050 23 K CA 1.892 57.966 56.287 -0.354 0.000 0.938 23 K CB -0.537 31.695 32.500 -0.447 0.000 0.718 23 K HN 0.256 nan 8.250 nan 0.000 0.442 24 D N 1.838 122.150 120.400 -0.146 0.000 2.826 24 D HA -0.035 4.605 4.640 -0.000 0.000 0.229 24 D C 1.034 177.318 176.300 -0.026 0.000 1.091 24 D CA 0.024 53.980 54.000 -0.073 0.000 1.061 24 D CB -0.406 40.354 40.800 -0.066 0.000 1.155 24 D HN 0.538 nan 8.370 nan 0.000 0.450 25 I N -2.026 118.534 120.570 -0.016 0.000 2.623 25 I HA -0.235 3.934 4.170 -0.000 0.000 0.261 25 I C 1.879 178.002 176.117 0.011 0.000 1.204 25 I CA 0.915 62.221 61.300 0.011 0.000 1.444 25 I CB -0.309 37.700 38.000 0.016 0.000 1.094 25 I HN 0.069 nan 8.210 nan 0.000 0.451 26 A N 1.850 124.670 122.820 0.000 0.000 1.840 26 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 26 A C 2.382 179.969 177.584 0.005 0.000 1.198 26 A CA 2.208 54.244 52.037 -0.003 0.000 0.608 26 A CB -1.264 17.730 19.000 -0.011 0.000 0.839 26 A HN 0.454 nan 8.150 nan 0.000 0.443 27 T N 1.222 115.791 114.554 0.024 0.000 2.720 27 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 27 T C 1.791 176.581 174.700 0.149 0.000 1.037 27 T CA 1.606 63.749 62.100 0.072 0.000 1.144 27 T CB -0.533 68.396 68.868 0.101 0.000 0.864 27 T HN 0.373 nan 8.240 nan 0.000 0.444 28 L N 0.526 121.834 121.223 0.142 0.000 2.083 28 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 28 L C 2.474 179.417 176.870 0.121 0.000 1.083 28 L CA 1.328 56.285 54.840 0.194 0.000 0.752 28 L CB -0.705 41.413 42.059 0.098 0.000 0.899 28 L HN 0.217 nan 8.230 nan 0.000 0.433 29 K N 0.501 120.924 120.400 0.038 0.000 2.442 29 K HA -0.149 4.171 4.320 -0.000 0.000 0.199 29 K C 1.458 178.019 176.600 -0.064 0.000 1.044 29 K CA 1.154 57.440 56.287 -0.003 0.000 0.941 29 K CB -0.264 32.229 32.500 -0.012 0.000 0.759 29 K HN 0.403 nan 8.250 nan 0.000 0.472 30 N N -0.410 118.197 118.700 -0.155 0.000 2.395 30 N HA -0.058 4.682 4.740 -0.000 0.000 0.175 30 N C 0.164 175.389 175.510 -0.475 0.000 1.029 30 N CA 0.825 53.645 53.050 -0.383 0.000 0.897 30 N CB 0.187 38.294 38.487 -0.632 0.000 0.991 30 N HN 0.216 nan 8.380 nan 0.000 0.441 31 Y N 0.308 120.604 120.300 -0.006 0.000 2.801 31 Y HA 0.500 5.050 4.550 -0.000 0.000 0.318 31 Y C -0.330 175.568 175.900 -0.003 0.000 1.073 31 Y CA -0.332 57.766 58.100 -0.003 0.000 1.360 31 Y CB 0.091 38.548 38.460 -0.005 0.000 1.220 31 Y HN -0.155 nan 8.280 nan 0.000 0.536 32 I N 0.496 121.106 120.570 0.068 0.000 2.586 32 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 32 I C 0.393 176.524 176.117 0.023 0.000 1.147 32 I CA -0.736 60.595 61.300 0.051 0.000 1.047 32 I CB 2.144 40.172 38.000 0.046 0.000 1.244 32 I HN 0.187 nan 8.210 nan 0.000 0.429 33 T N 1.355 115.925 114.554 0.028 0.000 3.092 33 T HA 0.177 4.527 4.350 -0.000 0.000 0.374 33 T C 0.938 175.651 174.700 0.021 0.000 1.190 33 T CA 0.310 62.421 62.100 0.019 0.000 1.021 33 T CB 0.598 69.480 68.868 0.023 0.000 1.556 33 T HN 0.533 nan 8.240 nan 0.000 0.540 34 E N 0.166 120.379 120.200 0.022 0.000 2.122 34 E HA 0.135 4.485 4.350 -0.000 0.000 0.190 34 E C 2.296 178.918 176.600 0.036 0.000 0.977 34 E CA 0.729 57.144 56.400 0.025 0.000 0.820 34 E CB -0.349 29.363 29.700 0.021 0.000 0.770 34 E HN 0.506 nan 8.360 nan 0.000 0.462 35 S N -0.414 115.309 115.700 0.038 0.000 2.660 35 S HA 0.112 4.582 4.470 -0.000 0.000 0.228 35 S C 1.505 176.141 174.600 0.059 0.000 0.966 35 S CA 0.647 58.876 58.200 0.048 0.000 0.940 35 S CB -0.272 62.954 63.200 0.044 0.000 0.773 35 S HN 0.526 nan 8.310 nan 0.000 0.535 36 G N 2.156 110.986 108.800 0.051 0.000 2.304 36 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 36 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 36 G C 0.146 175.071 174.900 0.042 0.000 1.014 36 G CA 0.511 45.641 45.100 0.051 0.000 0.619 36 G HN 0.645 nan 8.290 nan 0.000 0.525 37 K N 2.259 122.688 120.400 0.047 0.000 2.436 37 K HA 0.481 4.801 4.320 -0.000 0.000 0.275 37 K C 1.208 177.833 176.600 0.042 0.000 0.999 37 K CA -0.183 56.130 56.287 0.043 0.000 0.980 37 K CB 1.061 33.588 32.500 0.046 0.000 0.919 37 K HN 0.612 nan 8.250 nan 0.000 0.484 38 I N 0.219 120.813 120.570 0.041 0.000 2.779 38 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 38 I C 0.306 176.462 176.117 0.065 0.000 1.134 38 I CA -0.827 60.508 61.300 0.059 0.000 1.398 38 I CB 0.482 38.508 38.000 0.044 0.000 1.404 38 I HN 0.565 nan 8.210 nan 0.000 0.587 39 V N 2.339 122.311 119.914 0.096 0.000 2.583 39 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 39 V C -2.305 173.839 176.094 0.083 0.000 1.051 39 V CA -1.601 60.751 62.300 0.087 0.000 1.010 39 V CB 0.085 31.968 31.823 0.100 0.000 0.988 39 V HN 0.718 nan 8.190 nan 0.000 0.478 40 P HA 0.099 nan 4.420 nan 0.000 0.267 40 P C 1.051 178.386 177.300 0.057 0.000 1.201 40 P CA 0.515 63.644 63.100 0.047 0.000 0.775 40 P CB 0.534 32.255 31.700 0.036 0.000 0.854 41 S N 2.247 117.972 115.700 0.042 0.000 2.442 41 S HA -0.200 4.270 4.470 -0.000 0.000 0.236 41 S C 1.555 176.183 174.600 0.047 0.000 1.007 41 S CA 0.834 59.061 58.200 0.044 0.000 0.965 41 S CB -0.666 62.548 63.200 0.024 0.000 0.773 41 S HN 0.529 nan 8.310 nan 0.000 0.504 42 R N 1.550 122.073 120.500 0.039 0.000 2.052 42 R HA 0.218 4.558 4.340 -0.000 0.000 0.226 42 R C 2.148 178.472 176.300 0.040 0.000 1.145 42 R CA 1.191 57.311 56.100 0.033 0.000 0.952 42 R CB -0.990 29.325 30.300 0.024 0.000 0.847 42 R HN 0.388 nan 8.270 nan 0.000 0.431 43 I N 1.689 122.284 120.570 0.041 0.000 2.502 43 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 43 I C 1.411 177.558 176.117 0.050 0.000 1.172 43 I CA 1.531 62.854 61.300 0.039 0.000 1.430 43 I CB -0.308 37.715 38.000 0.038 0.000 1.086 43 I HN 0.348 nan 8.210 nan 0.000 0.440 44 T N -0.540 114.060 114.554 0.077 0.000 3.037 44 T HA 0.170 4.519 4.350 -0.000 0.000 0.252 44 T C 1.445 176.200 174.700 0.091 0.000 1.073 44 T CA 0.736 62.900 62.100 0.107 0.000 1.091 44 T CB 0.408 69.401 68.868 0.207 0.000 0.935 44 T HN 0.563 nan 8.240 nan 0.000 0.488 45 G N 2.349 111.190 108.800 0.069 0.000 2.179 45 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 45 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 45 G C 0.337 175.276 174.900 0.066 0.000 1.010 45 G CA 0.763 45.896 45.100 0.055 0.000 0.736 45 G HN 0.678 nan 8.290 nan 0.000 0.513 46 T N -0.634 113.971 114.554 0.086 0.000 2.874 46 T HA 0.574 4.924 4.350 -0.000 0.000 0.281 46 T C 1.091 175.826 174.700 0.059 0.000 0.994 46 T CA -0.484 61.677 62.100 0.101 0.000 1.015 46 T CB 0.465 69.410 68.868 0.128 0.000 1.028 46 T HN 0.444 nan 8.240 nan 0.000 0.523 47 R N 1.802 122.333 120.500 0.051 0.000 2.590 47 R HA 0.332 4.672 4.340 -0.000 0.000 0.274 47 R C 1.549 177.827 176.300 -0.037 0.000 1.061 47 R CA 0.076 56.143 56.100 -0.054 0.000 1.081 47 R CB 0.286 30.435 30.300 -0.252 0.000 0.984 47 R HN 0.787 nan 8.270 nan 0.000 0.448 48 A N 3.410 126.198 122.820 -0.054 0.000 1.933 48 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 48 A C 2.060 179.619 177.584 -0.041 0.000 1.175 48 A CA 1.500 53.516 52.037 -0.035 0.000 0.628 48 A CB -0.331 18.648 19.000 -0.035 0.000 0.814 48 A HN 0.837 nan 8.150 nan 0.000 0.444 49 K N -1.255 119.087 120.400 -0.097 0.000 2.063 49 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 49 K C 1.793 178.402 176.600 0.016 0.000 1.048 49 K CA 1.859 58.089 56.287 -0.095 0.000 0.928 49 K CB -0.347 32.025 32.500 -0.213 0.000 0.713 49 K HN 0.701 nan 8.250 nan 0.000 0.442 50 Y N 0.054 120.324 120.300 -0.051 0.000 2.243 50 Y HA -0.191 4.359 4.550 -0.000 0.000 0.293 50 Y C 2.725 178.560 175.900 -0.109 0.000 1.124 50 Y CA 0.511 58.566 58.100 -0.075 0.000 1.159 50 Y CB 0.036 38.452 38.460 -0.075 0.000 1.008 50 Y HN 0.256 nan 8.280 nan 0.000 0.527 51 Q N 1.250 121.089 119.800 0.065 0.000 2.112 51 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 51 Q C 1.983 177.963 176.000 -0.034 0.000 0.987 51 Q CA 1.753 57.541 55.803 -0.025 0.000 0.858 51 Q CB -0.126 28.604 28.738 -0.012 0.000 0.905 51 Q HN 0.284 nan 8.270 nan 0.000 0.420 52 R N -0.285 120.210 120.500 -0.008 0.000 2.096 52 R HA -0.187 4.153 4.340 -0.000 0.000 0.229 52 R C 2.421 178.708 176.300 -0.021 0.000 1.134 52 R CA 1.787 57.879 56.100 -0.014 0.000 0.917 52 R CB -0.676 29.620 30.300 -0.006 0.000 0.832 52 R HN 0.486 nan 8.270 nan 0.000 0.430 53 Q N 0.934 120.733 119.800 -0.003 0.000 2.135 53 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 53 Q C 2.222 178.193 176.000 -0.048 0.000 0.981 53 Q CA 1.379 57.174 55.803 -0.013 0.000 0.856 53 Q CB -0.048 28.699 28.738 0.015 0.000 0.902 53 Q HN 0.302 nan 8.270 nan 0.000 0.425 54 L N -0.027 121.148 121.223 -0.079 0.000 1.973 54 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 54 L C 2.333 179.129 176.870 -0.123 0.000 1.073 54 L CA 1.864 56.615 54.840 -0.149 0.000 0.746 54 L CB -0.655 41.238 42.059 -0.277 0.000 0.891 54 L HN 0.199 nan 8.230 nan 0.000 0.433 55 A N 0.160 122.915 122.820 -0.109 0.000 1.940 55 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 55 A C 2.324 179.863 177.584 -0.075 0.000 1.190 55 A CA 2.382 54.373 52.037 -0.076 0.000 0.647 55 A CB -0.858 18.111 19.000 -0.052 0.000 0.821 55 A HN 0.605 nan 8.150 nan 0.000 0.457 56 R N -0.728 119.728 120.500 -0.073 0.000 2.127 56 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 56 R C 2.458 178.696 176.300 -0.104 0.000 1.134 56 R CA 1.131 57.178 56.100 -0.088 0.000 0.975 56 R CB -0.536 29.724 30.300 -0.067 0.000 0.865 56 R HN 0.557 nan 8.270 nan 0.000 0.447 57 A N 1.417 124.197 122.820 -0.066 0.000 1.902 57 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 57 A C 2.079 179.635 177.584 -0.047 0.000 1.181 57 A CA 1.372 53.395 52.037 -0.024 0.000 0.623 57 A CB -0.386 18.611 19.000 -0.005 0.000 0.818 57 A HN 0.114 nan 8.150 nan 0.000 0.443 58 I N 0.172 120.704 120.570 -0.064 0.000 2.208 58 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 58 I C 2.359 178.379 176.117 -0.163 0.000 1.097 58 I CA 1.791 63.048 61.300 -0.072 0.000 1.363 58 I CB -0.337 37.633 38.000 -0.049 0.000 1.051 58 I HN 0.273 nan 8.210 nan 0.000 0.413 59 K N 0.681 120.942 120.400 -0.231 0.000 1.965 59 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 59 K C 2.185 178.341 176.600 -0.740 0.000 1.046 59 K CA 1.995 58.018 56.287 -0.440 0.000 0.944 59 K CB -0.454 31.808 32.500 -0.397 0.000 0.726 59 K HN 0.357 nan 8.250 nan 0.000 0.441 60 R N 1.008 121.152 120.500 -0.593 0.000 2.139 60 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 60 R C 2.256 178.343 176.300 -0.355 0.000 1.145 60 R CA 1.508 57.275 56.100 -0.554 0.000 0.976 60 R CB -0.687 29.383 30.300 -0.384 0.000 0.866 60 R HN 0.170 nan 8.270 nan 0.000 0.449 61 A N 1.750 124.459 122.820 -0.185 0.000 1.898 61 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 61 A C 2.177 179.753 177.584 -0.013 0.000 1.181 61 A CA 1.126 53.154 52.037 -0.016 0.000 0.620 61 A CB -0.351 18.688 19.000 0.065 0.000 0.819 61 A HN 0.322 nan 8.150 nan 0.000 0.442 62 R N -1.438 119.013 120.500 -0.081 0.000 2.193 62 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 62 R C 1.209 177.649 176.300 0.234 0.000 1.110 62 R CA 1.473 57.536 56.100 -0.061 0.000 0.988 62 R CB -0.402 29.657 30.300 -0.402 0.000 0.871 62 R HN 0.779 nan 8.270 nan 0.000 0.458 63 Y N -0.904 119.351 120.300 -0.074 0.000 2.490 63 Y HA 0.038 4.588 4.550 0.000 0.000 0.281 63 Y C 0.690 176.592 175.900 0.004 0.000 1.174 63 Y CA -0.487 57.625 58.100 0.021 0.000 1.295 63 Y CB 0.566 39.019 38.460 -0.011 0.000 1.062 63 Y HN -0.019 nan 8.280 nan 0.000 0.522 64 L N -0.993 120.315 121.223 0.142 0.000 3.122 64 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 64 L C 1.101 178.023 176.870 0.086 0.000 1.222 64 L CA -0.077 54.812 54.840 0.082 0.000 1.028 64 L CB 0.322 42.406 42.059 0.042 0.000 1.386 64 L HN -0.009 nan 8.230 nan 0.000 0.578 65 S N -0.314 115.449 115.700 0.106 0.000 3.473 65 S HA -0.211 4.259 4.470 -0.000 0.000 0.339 65 S C 1.129 175.771 174.600 0.069 0.000 1.148 65 S CA 1.066 59.319 58.200 0.087 0.000 0.969 65 S CB -1.071 62.165 63.200 0.060 0.000 0.936 65 S HN 0.455 nan 8.310 nan 0.000 0.530 66 L N -0.571 120.697 121.223 0.074 0.000 2.585 66 L HA 0.461 4.801 4.340 -0.000 0.000 0.226 66 L C 0.667 177.568 176.870 0.052 0.000 1.113 66 L CA 0.430 55.311 54.840 0.069 0.000 0.876 66 L CB 0.211 42.331 42.059 0.101 0.000 1.072 66 L HN 0.343 nan 8.230 nan 0.000 0.468 67 L N -0.074 121.175 121.223 0.045 0.000 2.465 67 L HA 0.457 4.797 4.340 -0.000 0.000 0.257 67 L C -2.589 174.302 176.870 0.035 0.000 0.988 67 L CA -1.557 53.299 54.840 0.026 0.000 0.827 67 L CB 3.200 45.259 42.059 -0.000 0.000 1.397 67 L HN -0.244 nan 8.230 nan 0.000 0.410 68 P HA 0.150 nan 4.420 nan 0.000 0.286 68 P C -0.214 177.146 177.300 0.100 0.000 1.269 68 P CA -0.215 62.940 63.100 0.092 0.000 0.787 68 P CB 0.998 32.746 31.700 0.080 0.000 0.920 69 Y N 1.843 122.184 120.300 0.068 0.000 2.181 69 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 69 Y C 1.913 177.853 175.900 0.067 0.000 1.146 69 Y CA 2.152 60.298 58.100 0.077 0.000 1.164 69 Y CB 0.103 38.605 38.460 0.070 0.000 0.982 69 Y HN 0.468 nan 8.280 nan 0.000 0.515 70 T N -4.203 110.489 114.554 0.230 0.000 2.681 70 T HA 0.208 4.558 4.350 -0.000 0.000 0.296 70 T C 0.121 174.892 174.700 0.118 0.000 1.157 70 T CA -0.186 62.002 62.100 0.147 0.000 1.025 70 T CB 1.238 70.186 68.868 0.134 0.000 1.441 70 T HN 0.060 nan 8.240 nan 0.000 0.504 71 D N -0.701 119.752 120.400 0.089 0.000 2.317 71 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 71 D C 1.752 178.105 176.300 0.089 0.000 0.966 71 D CA 0.428 54.473 54.000 0.075 0.000 0.876 71 D CB 0.098 40.930 40.800 0.053 0.000 0.927 71 D HN 0.524 nan 8.370 nan 0.000 0.519 72 R N -0.910 119.651 120.500 0.101 0.000 2.023 72 R HA 0.145 4.485 4.340 -0.000 0.000 0.217 72 R C 0.557 177.016 176.300 0.264 0.000 1.255 72 R CA 0.571 56.739 56.100 0.113 0.000 0.981 72 R CB 0.179 30.501 30.300 0.037 0.000 0.853 72 R HN 0.234 nan 8.270 nan 0.000 0.463 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 56.068 56.048 0.034 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