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 3kyu_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE DATA SEQUENCE KLED 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.041 0.000 1.140 0 M CA 0.000 55.321 55.300 0.035 0.000 0.988 0 M CB 0.000 32.626 32.600 0.043 0.000 1.302 1 A N 0.909 123.787 122.820 0.096 0.000 2.286 1 A HA 0.769 5.101 4.320 0.019 0.000 0.286 1 A C -0.903 176.759 177.584 0.129 0.000 1.097 1 A CA -0.315 51.769 52.037 0.079 0.000 0.821 1 A CB 0.642 19.705 19.000 0.105 0.000 1.076 1 A HN 0.623 nan 8.150 nan 0.000 0.490 2 K N -0.281 120.138 120.400 0.031 0.000 2.259 2 K HA 0.497 4.829 4.320 0.019 0.000 0.249 2 K C -1.888 174.729 176.600 0.028 0.000 0.942 2 K CA -0.141 56.203 56.287 0.094 0.000 0.816 2 K CB 1.758 34.258 32.500 0.001 0.000 1.155 2 K HN 0.683 nan 8.250 nan 0.000 0.428 3 W N 1.162 122.500 121.300 0.062 0.000 2.819 3 W HA 0.455 5.134 4.660 0.032 0.000 0.337 3 W C -0.791 175.850 176.519 0.204 0.000 1.077 3 W CA -0.708 56.689 57.345 0.087 0.000 1.226 3 W CB 1.444 30.907 29.460 0.004 0.000 1.419 3 W HN 0.126 nan 8.180 nan 0.000 0.502 4 V N 3.702 123.802 119.914 0.311 0.000 2.472 4 V HA 0.400 4.531 4.120 0.019 0.000 0.290 4 V C -0.254 175.819 176.094 -0.035 0.000 1.037 4 V CA -0.950 61.447 62.300 0.162 0.000 0.908 4 V CB 1.160 33.004 31.823 0.034 0.000 0.985 4 V HN 0.761 nan 8.190 nan 0.000 0.454 5 C N 8.136 127.257 119.300 -0.299 0.000 2.624 5 C HA 0.284 4.756 4.460 0.019 0.000 0.397 5 C C 1.676 176.483 174.990 -0.306 0.000 1.331 5 C CA -0.662 57.876 59.018 -0.799 0.000 1.716 5 C CB -0.671 26.761 27.740 -0.513 0.000 2.452 5 C HN 0.965 nan 8.230 nan 0.000 0.586 6 K N 4.685 124.933 120.400 -0.253 0.000 2.504 6 K HA -0.006 4.325 4.320 0.019 0.000 0.195 6 K C 1.575 178.128 176.600 -0.078 0.000 1.036 6 K CA 0.958 57.181 56.287 -0.108 0.000 0.984 6 K CB 0.076 32.541 32.500 -0.059 0.000 0.788 6 K HN 0.724 nan 8.250 nan 0.000 0.488 7 I N -0.098 120.414 120.570 -0.098 0.000 2.385 7 I HA -0.159 4.022 4.170 0.019 0.000 0.244 7 I C 2.380 178.478 176.117 -0.032 0.000 1.089 7 I CA 1.022 62.291 61.300 -0.052 0.000 1.410 7 I CB -1.094 36.878 38.000 -0.046 0.000 1.117 7 I HN 0.152 nan 8.210 nan 0.000 0.429 8 C N -0.788 118.496 119.300 -0.027 0.000 3.403 8 C HA 0.661 5.132 4.460 0.019 0.000 0.317 8 C C 1.725 176.742 174.990 0.044 0.000 1.346 8 C CA 0.163 59.190 59.018 0.015 0.000 1.743 8 C CB 0.146 27.905 27.740 0.031 0.000 2.308 8 C HN 0.692 nan 8.230 nan 0.000 0.675 9 G N 0.224 109.045 108.800 0.034 0.000 2.176 9 G HA2 -0.300 3.672 3.960 0.019 0.000 0.253 9 G HA3 -0.300 3.672 3.960 0.019 0.000 0.253 9 G C -0.085 174.880 174.900 0.110 0.000 0.979 9 G CA 0.333 45.463 45.100 0.050 0.000 0.641 9 G HN 1.048 nan 8.290 nan 0.000 0.530 10 Y N 2.048 122.385 120.300 0.062 0.000 2.702 10 Y HA 0.388 4.949 4.550 0.018 0.000 0.336 10 Y C 0.495 176.535 175.900 0.234 0.000 1.235 10 Y CA -0.287 57.905 58.100 0.154 0.000 1.492 10 Y CB 0.319 38.909 38.460 0.215 0.000 1.308 10 Y HN 0.137 nan 8.280 nan 0.000 0.589 11 I N 8.248 128.479 120.570 -0.565 0.000 2.312 11 I HA 0.030 4.212 4.170 0.019 0.000 0.290 11 I C -0.777 174.980 176.117 -0.600 0.000 1.008 11 I CA -0.793 60.297 61.300 -0.350 0.000 1.226 11 I CB 0.233 38.120 38.000 -0.189 0.000 1.371 11 I HN 0.638 nan 8.210 nan 0.000 0.468 12 Y N 6.236 126.527 120.300 -0.015 0.000 2.539 12 Y HA 0.182 4.753 4.550 0.035 0.000 0.352 12 Y C 0.146 176.134 175.900 0.147 0.000 1.004 12 Y CA -0.334 57.873 58.100 0.179 0.000 1.278 12 Y CB 0.255 38.912 38.460 0.328 0.000 1.136 12 Y HN 0.491 nan 8.280 nan 0.000 0.528 13 D N 5.267 125.335 120.400 -0.554 0.000 2.359 13 D HA 0.103 4.754 4.640 0.019 0.000 0.230 13 D C 0.611 176.560 176.300 -0.585 0.000 1.118 13 D CA -0.090 53.689 54.000 -0.369 0.000 0.844 13 D CB 0.925 41.597 40.800 -0.215 0.000 1.059 13 D HN 0.786 nan 8.370 nan 0.000 0.493 14 E N 2.073 122.066 120.200 -0.344 0.000 2.171 14 E HA -0.185 4.177 4.350 0.019 0.000 0.197 14 E C 0.774 177.296 176.600 -0.130 0.000 0.997 14 E CA 0.974 57.260 56.400 -0.192 0.000 0.810 14 E CB 0.289 30.039 29.700 0.082 0.000 0.738 14 E HN 0.575 nan 8.360 nan 0.000 0.467 15 D N 0.017 120.356 120.400 -0.102 0.000 2.219 15 D HA -0.094 4.558 4.640 0.019 0.000 0.205 15 D C 1.712 177.972 176.300 -0.067 0.000 0.970 15 D CA 1.008 54.972 54.000 -0.061 0.000 0.851 15 D CB 0.119 40.895 40.800 -0.042 0.000 0.943 15 D HN 0.174 nan 8.370 nan 0.000 0.488 16 A N 0.543 123.295 122.820 -0.113 0.000 2.030 16 A HA 0.382 4.713 4.320 0.019 0.000 0.215 16 A C 1.546 179.104 177.584 -0.043 0.000 1.164 16 A CA 1.261 53.256 52.037 -0.070 0.000 0.697 16 A CB -0.250 18.708 19.000 -0.070 0.000 0.827 16 A HN 0.287 nan 8.150 nan 0.000 0.457 17 G N -0.337 108.397 108.800 -0.110 0.000 2.574 17 G HA2 -0.219 3.752 3.960 0.019 0.000 0.282 17 G HA3 -0.219 3.752 3.960 0.019 0.000 0.282 17 G C -0.157 174.866 174.900 0.206 0.000 1.257 17 G CA 0.555 45.687 45.100 0.052 0.000 0.956 17 G HN 0.917 nan 8.290 nan 0.000 0.560 18 D N -0.235 120.328 120.400 0.272 0.000 3.118 18 D HA 0.450 5.102 4.640 0.019 0.000 0.259 18 D C -1.367 175.062 176.300 0.216 0.000 1.292 18 D CA -0.650 53.549 54.000 0.332 0.000 0.784 18 D CB 0.689 41.837 40.800 0.579 0.000 1.413 18 D HN 0.070 nan 8.370 nan 0.000 0.583 19 P HA -0.071 nan 4.420 nan 0.000 0.216 19 P C 0.835 178.187 177.300 0.087 0.000 1.150 19 P CA 0.900 64.058 63.100 0.097 0.000 0.837 19 P CB 0.378 32.120 31.700 0.071 0.000 0.786 20 D N -1.103 119.351 120.400 0.090 0.000 2.263 20 D HA -0.086 4.566 4.640 0.019 0.000 0.208 20 D C 0.825 177.159 176.300 0.056 0.000 0.971 20 D CA 0.976 55.013 54.000 0.063 0.000 0.867 20 D CB -0.548 40.285 40.800 0.055 0.000 0.929 20 D HN 0.254 nan 8.370 nan 0.000 0.492 21 N N -0.654 118.099 118.700 0.089 0.000 2.338 21 N HA 0.229 4.981 4.740 0.019 0.000 0.251 21 N C 0.754 176.333 175.510 0.116 0.000 1.199 21 N CA 0.315 53.413 53.050 0.081 0.000 0.879 21 N CB 1.613 40.134 38.487 0.057 0.000 1.159 21 N HN 0.113 nan 8.380 nan 0.000 0.514 22 G N 1.014 109.869 108.800 0.093 0.000 2.132 22 G HA2 -0.195 3.776 3.960 0.019 0.000 0.234 22 G HA3 -0.195 3.776 3.960 0.019 0.000 0.234 22 G C -0.337 174.603 174.900 0.068 0.000 0.989 22 G CA -0.339 44.803 45.100 0.070 0.000 0.676 22 G HN 0.231 nan 8.290 nan 0.000 0.522 23 I N 2.153 122.780 120.570 0.094 0.000 2.411 23 I HA 0.378 4.560 4.170 0.019 0.000 0.284 23 I C 0.948 177.106 176.117 0.068 0.000 1.012 23 I CA -0.958 60.380 61.300 0.063 0.000 1.119 23 I CB 1.027 39.071 38.000 0.073 0.000 1.261 23 I HN 0.354 nan 8.210 nan 0.000 0.448 24 S N 6.986 122.707 115.700 0.035 0.000 2.585 24 S HA 0.434 4.915 4.470 0.019 0.000 0.273 24 S C -2.605 172.016 174.600 0.034 0.000 1.339 24 S CA -1.062 57.157 58.200 0.032 0.000 1.028 24 S CB 0.336 63.545 63.200 0.015 0.000 0.906 24 S HN 0.344 nan 8.310 nan 0.000 0.528 25 P HA 0.242 nan 4.420 nan 0.000 0.264 25 P C 1.032 178.337 177.300 0.007 0.000 1.183 25 P CA 1.317 64.424 63.100 0.012 0.000 0.763 25 P CB 0.161 31.866 31.700 0.008 0.000 0.807 26 G N 1.313 110.114 108.800 0.001 0.000 2.176 26 G HA2 -0.193 3.778 3.960 0.019 0.000 0.232 26 G HA3 -0.193 3.778 3.960 0.019 0.000 0.232 26 G C 0.156 175.068 174.900 0.020 0.000 0.986 26 G CA -0.185 44.919 45.100 0.008 0.000 0.643 26 G HN 0.568 nan 8.290 nan 0.000 0.522 27 T N 2.554 117.127 114.554 0.032 0.000 2.737 27 T HA 0.422 4.784 4.350 0.019 0.000 0.296 27 T C 0.703 175.438 174.700 0.058 0.000 0.922 27 T CA 0.012 62.121 62.100 0.016 0.000 1.079 27 T CB 1.054 69.911 68.868 -0.019 0.000 0.892 27 T HN 0.355 nan 8.240 nan 0.000 0.514 28 K N 2.111 122.524 120.400 0.021 0.000 2.380 28 K HA 0.089 4.420 4.320 0.019 0.000 0.267 28 K C 0.916 177.459 176.600 -0.095 0.000 0.990 28 K CA -0.308 56.015 56.287 0.059 0.000 0.946 28 K CB 0.401 32.938 32.500 0.060 0.000 0.937 28 K HN 0.515 nan 8.250 nan 0.000 0.491 29 F N 2.469 122.238 119.950 -0.301 0.000 2.126 29 F HA -0.229 4.309 4.527 0.019 0.000 0.299 29 F C 1.677 177.066 175.800 -0.685 0.000 1.096 29 F CA 1.816 59.302 58.000 -0.857 0.000 1.255 29 F CB 0.125 38.069 39.000 -1.760 0.000 0.997 29 F HN 0.634 nan 8.300 nan 0.000 0.479 30 E N 0.241 120.265 120.200 -0.294 0.000 2.160 30 E HA -0.196 4.165 4.350 0.019 0.000 0.195 30 E C 1.894 178.300 176.600 -0.322 0.000 0.991 30 E CA 1.474 57.728 56.400 -0.242 0.000 0.810 30 E CB -0.313 29.364 29.700 -0.038 0.000 0.742 30 E HN 0.412 nan 8.360 nan 0.000 0.466 31 E N -0.079 119.935 120.200 -0.311 0.000 2.478 31 E HA 0.047 4.409 4.350 0.019 0.000 0.194 31 E C 0.258 176.631 176.600 -0.378 0.000 1.045 31 E CA 0.010 56.249 56.400 -0.269 0.000 0.868 31 E CB -0.061 29.537 29.700 -0.171 0.000 0.885 31 E HN 0.310 nan 8.360 nan 0.000 0.505 32 L N 2.729 123.568 121.223 -0.640 0.000 2.525 32 L HA 0.042 4.393 4.340 0.019 0.000 0.278 32 L C -2.033 174.558 176.870 -0.465 0.000 1.218 32 L CA -1.495 52.897 54.840 -0.748 0.000 0.878 32 L CB -0.284 40.930 42.059 -1.408 0.000 1.127 32 L HN -0.222 nan 8.230 nan 0.000 0.492 33 P HA -0.055 nan 4.420 nan 0.000 0.267 33 P C -0.083 177.142 177.300 -0.125 0.000 1.201 33 P CA -0.022 62.994 63.100 -0.139 0.000 0.775 33 P CB 0.482 32.152 31.700 -0.050 0.000 0.854 34 D N 1.181 121.522 120.400 -0.098 0.000 2.182 34 D HA -0.168 4.483 4.640 0.019 0.000 0.201 34 D C 0.988 177.271 176.300 -0.028 0.000 0.986 34 D CA 1.531 55.486 54.000 -0.076 0.000 0.847 34 D CB -0.383 40.386 40.800 -0.051 0.000 0.942 34 D HN 0.546 nan 8.370 nan 0.000 0.467 35 D N -1.354 119.040 120.400 -0.009 0.000 2.340 35 D HA -0.065 4.587 4.640 0.019 0.000 0.217 35 D C 0.396 176.709 176.300 0.020 0.000 1.081 35 D CA -0.609 53.392 54.000 0.001 0.000 0.842 35 D CB -0.993 39.798 40.800 -0.014 0.000 0.934 35 D HN 0.219 nan 8.370 nan 0.000 0.511 36 W N 2.249 123.443 121.300 -0.177 0.000 2.193 36 W HA 0.298 4.950 4.660 -0.014 0.000 0.338 36 W C -0.119 176.298 176.519 -0.169 0.000 1.310 36 W CA -0.104 57.120 57.345 -0.203 0.000 1.243 36 W CB 0.753 30.020 29.460 -0.321 0.000 1.165 36 W HN -0.079 nan 8.180 nan 0.000 0.566 37 V N 4.331 123.723 119.914 -0.871 0.000 3.102 37 V HA 0.437 4.569 4.120 0.019 0.000 0.312 37 V C -0.253 175.011 176.094 -1.384 0.000 1.135 37 V CA -1.923 59.927 62.300 -0.750 0.000 1.022 37 V CB 0.621 32.227 31.823 -0.362 0.000 1.056 37 V HN 0.821 nan 8.190 nan 0.000 0.436 38 C N 5.107 124.057 119.300 -0.583 0.000 2.523 38 C HA 0.273 4.745 4.460 0.019 0.000 0.406 38 C C -0.191 174.491 174.990 -0.514 0.000 1.449 38 C CA 0.135 58.951 59.018 -0.338 0.000 1.588 38 C CB 0.214 28.020 27.740 0.111 0.000 2.514 38 C HN 0.905 nan 8.230 nan 0.000 0.606 39 P HA -0.076 nan 4.420 nan 0.000 0.229 39 P C 1.321 178.439 177.300 -0.303 0.000 1.160 39 P CA 1.293 64.129 63.100 -0.441 0.000 0.777 39 P CB 0.047 31.521 31.700 -0.377 0.000 0.814 40 I N 0.342 120.732 120.570 -0.300 0.000 2.499 40 I HA -0.053 4.128 4.170 0.019 0.000 0.243 40 I C 2.599 178.659 176.117 -0.095 0.000 1.085 40 I CA 1.198 62.414 61.300 -0.139 0.000 1.422 40 I CB -1.726 36.241 38.000 -0.054 0.000 1.165 40 I HN 0.140 nan 8.210 nan 0.000 0.440 41 C N -0.367 118.882 119.300 -0.086 0.000 3.070 41 C HA 0.651 5.122 4.460 0.019 0.000 0.280 41 C C 1.725 176.674 174.990 -0.069 0.000 1.264 41 C CA 0.079 59.062 59.018 -0.057 0.000 1.690 41 C CB -0.079 27.643 27.740 -0.029 0.000 2.049 41 C HN 0.720 nan 8.230 nan 0.000 0.636 42 G N 1.114 109.849 108.800 -0.108 0.000 2.159 42 G HA2 0.083 4.055 3.960 0.019 0.000 0.256 42 G HA3 0.083 4.055 3.960 0.019 0.000 0.256 42 G C 0.303 175.164 174.900 -0.064 0.000 0.977 42 G CA 0.329 45.361 45.100 -0.115 0.000 0.652 42 G HN 1.601 nan 8.290 nan 0.000 0.531 43 A N 0.763 123.577 122.820 -0.010 0.000 2.498 43 A HA 0.626 4.957 4.320 0.019 0.000 0.239 43 A C -1.097 176.572 177.584 0.143 0.000 1.068 43 A CA -0.302 51.772 52.037 0.062 0.000 0.766 43 A CB 0.260 19.298 19.000 0.062 0.000 1.003 43 A HN 0.228 nan 8.150 nan 0.000 0.497 44 P HA 0.076 nan 4.420 nan 0.000 0.271 44 P C 0.530 178.055 177.300 0.375 0.000 1.244 44 P CA -0.217 62.990 63.100 0.178 0.000 0.793 44 P CB 0.460 32.234 31.700 0.124 0.000 0.984 45 K N 0.459 121.056 120.400 0.327 0.000 2.152 45 K HA -0.150 4.182 4.320 0.019 0.000 0.206 45 K C 1.989 178.909 176.600 0.533 0.000 1.048 45 K CA 2.044 58.590 56.287 0.432 0.000 0.933 45 K CB -0.583 31.965 32.500 0.080 0.000 0.721 45 K HN 0.538 nan 8.250 nan 0.000 0.447 46 S N 1.241 117.140 115.700 0.332 0.000 2.419 46 S HA -0.140 4.341 4.470 0.019 0.000 0.235 46 S C 1.345 176.118 174.600 0.289 0.000 1.019 46 S CA 1.058 59.422 58.200 0.272 0.000 0.982 46 S CB -0.114 63.189 63.200 0.171 0.000 0.789 46 S HN 0.208 nan 8.310 nan 0.000 0.490 47 E N 0.395 120.792 120.200 0.329 0.000 2.465 47 E HA 0.315 4.676 4.350 0.019 0.000 0.191 47 E C -0.756 175.905 176.600 0.102 0.000 1.053 47 E CA -0.123 56.383 56.400 0.176 0.000 0.869 47 E CB -0.198 29.551 29.700 0.081 0.000 0.977 47 E HN 0.566 nan 8.360 nan 0.000 0.483 48 F N 1.258 121.343 119.950 0.226 0.000 2.399 48 F HA 0.294 4.825 4.527 0.006 0.000 0.334 48 F C 0.871 176.780 175.800 0.183 0.000 1.097 48 F CA -0.571 57.553 58.000 0.205 0.000 1.076 48 F CB 1.246 40.325 39.000 0.132 0.000 1.162 48 F HN -0.274 nan 8.300 nan 0.000 0.495 49 E N 1.432 121.793 120.200 0.269 0.000 2.266 49 E HA 0.256 4.618 4.350 0.019 0.000 0.268 49 E C -1.100 175.424 176.600 -0.126 0.000 0.879 49 E CA -1.248 55.212 56.400 0.100 0.000 0.762 49 E CB 2.568 32.270 29.700 0.004 0.000 1.199 49 E HN 0.387 nan 8.360 nan 0.000 0.422 50 K N 2.672 122.681 120.400 -0.652 0.000 2.368 50 K HA 0.168 4.499 4.320 0.019 0.000 0.282 50 K C -0.410 175.839 176.600 -0.586 0.000 1.035 50 K CA -0.223 55.306 56.287 -1.264 0.000 0.973 50 K CB 0.432 31.938 32.500 -1.657 0.000 0.957 50 K HN 0.449 nan 8.250 nan 0.000 0.474 51 L N 6.516 127.457 121.223 -0.470 0.000 2.387 51 L HA 0.170 4.522 4.340 0.019 0.000 0.267 51 L C -0.096 176.638 176.870 -0.226 0.000 1.197 51 L CA 0.028 54.718 54.840 -0.250 0.000 1.070 51 L CB -0.601 41.365 42.059 -0.156 0.000 1.349 51 L HN 0.740 nan 8.230 nan 0.000 0.422 52 E N -0.431 119.640 120.200 -0.215 0.000 2.407 52 E HA 0.285 4.646 4.350 0.019 0.000 0.279 52 E C -1.464 175.059 176.600 -0.127 0.000 1.012 52 E CA -1.000 55.305 56.400 -0.158 0.000 0.800 52 E CB 1.411 31.008 29.700 -0.172 0.000 1.276 52 E HN 0.113 nan 8.360 nan 0.000 0.452 53 D N 0.000 120.345 120.400 -0.091 0.000 0.000 53 D HA 0.000 4.652 4.640 0.019 0.000 0.000 53 D CA 0.000 53.957 54.000 -0.071 0.000 0.000 53 D CB 0.000 40.768 40.800 -0.053 0.000 0.000 53 D HN 0.000 nan 8.370 nan 0.000 0.000