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 3bsu_1_F DATA FIRST_RESID 25 DATA SEQUENCE SHMFYAVRRG RKTGVFLTWN ECRAQVDRFP AARFKKFATE DEAWAFVRK 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.302 174.600 -0.497 0.000 1.055 25 S CA 0.000 58.069 58.200 -0.218 0.000 1.107 25 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 26 H N 1.857 120.833 119.070 -0.156 0.000 2.591 26 H HA 0.392 4.996 4.556 0.080 0.000 0.241 26 H C -0.752 174.397 175.328 -0.298 0.000 1.292 26 H CA -0.031 55.897 56.048 -0.199 0.000 1.022 26 H CB -0.104 29.655 29.762 -0.005 0.000 1.875 26 H HN 0.635 nan 8.280 nan 0.000 0.570 27 M N -0.504 118.838 119.600 -0.430 0.000 2.114 27 M HA 0.473 5.002 4.480 0.081 0.000 0.332 27 M C -1.542 174.456 176.300 -0.504 0.000 1.014 27 M CA -0.684 54.424 55.300 -0.321 0.000 0.956 27 M CB 1.377 33.950 32.600 -0.046 0.000 1.551 27 M HN -0.188 nan 8.290 nan 0.000 0.427 28 F N 3.057 123.008 119.950 0.001 0.000 2.460 28 F HA 0.493 5.067 4.527 0.078 0.000 0.341 28 F C -1.105 174.718 175.800 0.038 0.000 1.130 28 F CA -0.701 57.359 58.000 0.100 0.000 0.962 28 F CB 1.260 40.308 39.000 0.079 0.000 1.171 28 F HN 0.446 nan 8.300 nan 0.000 0.436 29 Y N 2.349 122.829 120.300 0.301 0.000 2.385 29 Y HA 0.607 5.203 4.550 0.077 0.000 0.341 29 Y C 0.333 176.421 175.900 0.314 0.000 0.965 29 Y CA -1.180 57.104 58.100 0.306 0.000 1.180 29 Y CB 0.946 39.598 38.460 0.320 0.000 1.139 29 Y HN 0.643 nan 8.280 nan 0.000 0.502 30 A N 3.275 126.313 122.820 0.364 0.000 2.290 30 A HA 0.661 5.030 4.320 0.081 0.000 0.310 30 A C -0.648 177.191 177.584 0.426 0.000 1.202 30 A CA -0.692 51.508 52.037 0.272 0.000 0.837 30 A CB 0.538 19.647 19.000 0.181 0.000 1.139 30 A HN 0.727 nan 8.150 nan 0.000 0.509 31 V N 3.105 123.257 119.914 0.398 0.000 2.378 31 V HA 0.513 4.681 4.120 0.081 0.000 0.288 31 V C 0.828 177.104 176.094 0.303 0.000 1.016 31 V CA -0.500 62.041 62.300 0.401 0.000 0.840 31 V CB 1.129 33.103 31.823 0.252 0.000 0.994 31 V HN 1.051 nan 8.190 nan 0.000 0.431 32 R N 4.516 125.215 120.500 0.331 0.000 2.127 32 R HA 0.291 4.680 4.340 0.081 0.000 0.217 32 R C 0.928 177.294 176.300 0.111 0.000 1.074 32 R CA 0.478 56.666 56.100 0.147 0.000 0.991 32 R CB 0.322 30.604 30.300 -0.030 0.000 0.895 32 R HN 0.773 nan 8.270 nan 0.000 0.450 33 R N -0.554 120.024 120.500 0.129 0.000 2.533 33 R HA 0.415 4.803 4.340 0.081 0.000 0.288 33 R C -1.465 174.758 176.300 -0.128 0.000 1.039 33 R CA -0.085 56.057 56.100 0.070 0.000 0.909 33 R CB 2.111 32.513 30.300 0.170 0.000 1.195 33 R HN 0.302 nan 8.270 nan 0.000 0.438 34 G N 1.575 110.052 108.800 -0.538 0.000 2.340 34 G HA2 0.085 4.093 3.960 0.081 0.000 0.299 34 G HA3 0.085 4.093 3.960 0.081 0.000 0.299 34 G C -0.296 173.911 174.900 -1.155 0.000 1.291 34 G CA -0.821 43.534 45.100 -1.242 0.000 0.841 34 G HN 0.502 nan 8.290 nan 0.000 0.500 35 R N -0.328 119.653 120.500 -0.865 0.000 2.083 35 R HA 0.019 4.407 4.340 0.081 0.000 0.237 35 R C 0.293 176.523 176.300 -0.117 0.000 1.137 35 R CA 1.122 57.056 56.100 -0.276 0.000 0.951 35 R CB -0.138 30.090 30.300 -0.119 0.000 0.851 35 R HN 0.246 nan 8.270 nan 0.000 0.434 36 K N 1.012 121.354 120.400 -0.097 0.000 2.507 36 K HA 0.175 4.544 4.320 0.081 0.000 0.251 36 K C -0.512 176.180 176.600 0.153 0.000 0.943 36 K CA -0.323 56.004 56.287 0.066 0.000 0.794 36 K CB 2.400 34.990 32.500 0.150 0.000 1.188 36 K HN 0.053 nan 8.250 nan 0.000 0.428 37 T N -0.963 113.675 114.554 0.141 0.000 2.824 37 T HA 0.793 5.191 4.350 0.081 0.000 0.277 37 T C 0.706 175.525 174.700 0.199 0.000 0.975 37 T CA 0.117 62.327 62.100 0.182 0.000 0.966 37 T CB 1.553 70.499 68.868 0.129 0.000 1.054 37 T HN 0.833 nan 8.240 nan 0.000 0.533 38 G N -0.749 108.119 108.800 0.113 0.000 2.298 38 G HA2 0.290 4.298 3.960 0.081 0.000 0.309 38 G HA3 0.290 4.298 3.960 0.081 0.000 0.309 38 G C -1.471 173.148 174.900 -0.468 0.000 1.279 38 G CA -0.426 44.568 45.100 -0.177 0.000 1.042 38 G HN 1.134 nan 8.290 nan 0.000 0.480 39 V N 0.693 120.138 119.914 -0.781 0.000 2.495 39 V HA 0.787 4.955 4.120 0.081 0.000 0.298 39 V C -0.569 175.219 176.094 -0.509 0.000 1.031 39 V CA -0.420 61.558 62.300 -0.536 0.000 0.871 39 V CB 1.174 32.559 31.823 -0.731 0.000 0.988 39 V HN 0.624 nan 8.190 nan 0.000 0.432 40 F N 3.519 123.534 119.950 0.110 0.000 2.579 40 F HA 0.548 5.119 4.527 0.074 0.000 0.324 40 F C 0.799 176.723 175.800 0.207 0.000 1.058 40 F CA -0.816 57.255 58.000 0.117 0.000 0.944 40 F CB 1.838 40.852 39.000 0.024 0.000 1.245 40 F HN 0.218 nan 8.300 nan 0.000 0.477 41 L N 0.390 121.783 121.223 0.284 0.000 2.607 41 L HA 0.214 4.602 4.340 0.081 0.000 0.228 41 L C 0.218 177.152 176.870 0.106 0.000 1.123 41 L CA 0.186 55.127 54.840 0.169 0.000 0.890 41 L CB -0.336 41.773 42.059 0.083 0.000 1.103 41 L HN 0.759 nan 8.230 nan 0.000 0.468 42 T N -5.828 108.718 114.554 -0.013 0.000 2.883 42 T HA 0.081 4.480 4.350 0.081 0.000 0.301 42 T C 0.196 174.501 174.700 -0.658 0.000 1.158 42 T CA -0.787 61.197 62.100 -0.193 0.000 1.007 42 T CB 1.496 70.298 68.868 -0.111 0.000 1.186 42 T HN 0.217 nan 8.240 nan 0.000 0.499 43 W N 2.113 122.827 121.300 -0.977 0.000 2.388 43 W HA -0.138 4.566 4.660 0.074 0.000 0.294 43 W C 1.150 177.365 176.519 -0.506 0.000 1.212 43 W CA 1.023 57.772 57.345 -0.993 0.000 1.271 43 W CB -0.283 28.908 29.460 -0.448 0.000 1.126 43 W HN 0.677 nan 8.180 nan 0.000 0.535 44 N N 1.189 119.607 118.700 -0.470 0.000 2.094 44 N HA -0.232 4.556 4.740 0.081 0.000 0.191 44 N C 1.448 176.626 175.510 -0.552 0.000 1.023 44 N CA 2.372 55.114 53.050 -0.512 0.000 0.857 44 N CB -0.682 37.650 38.487 -0.258 0.000 1.013 44 N HN 0.469 nan 8.380 nan 0.000 0.426 45 E N -0.003 119.933 120.200 -0.441 0.000 2.072 45 E HA -0.100 4.298 4.350 0.081 0.000 0.190 45 E C 2.184 178.340 176.600 -0.741 0.000 0.982 45 E CA 0.706 56.852 56.400 -0.424 0.000 0.803 45 E CB -0.201 29.409 29.700 -0.149 0.000 0.755 45 E HN 0.347 nan 8.360 nan 0.000 0.453 46 C N 1.504 120.342 119.300 -0.770 0.000 2.432 46 C HA -0.097 4.411 4.460 0.081 0.000 0.277 46 C C 2.800 177.216 174.990 -0.956 0.000 1.249 46 C CA 1.079 59.600 59.018 -0.829 0.000 1.725 46 C CB -0.767 26.769 27.740 -0.340 0.000 2.028 46 C HN 0.374 nan 8.230 nan 0.000 0.477 47 R N 0.819 120.546 120.500 -1.289 0.000 2.096 47 R HA -0.139 4.249 4.340 0.081 0.000 0.240 47 R C 2.255 178.102 176.300 -0.754 0.000 1.139 47 R CA 2.147 57.452 56.100 -1.324 0.000 0.952 47 R CB -0.623 28.711 30.300 -1.610 0.000 0.854 47 R HN 0.571 nan 8.270 nan 0.000 0.436 48 A N 0.240 122.679 122.820 -0.636 0.000 2.076 48 A HA -0.157 4.212 4.320 0.081 0.000 0.220 48 A C 1.757 179.106 177.584 -0.392 0.000 1.160 48 A CA 1.303 53.084 52.037 -0.427 0.000 0.653 48 A CB -0.185 18.600 19.000 -0.358 0.000 0.801 48 A HN 0.439 nan 8.150 nan 0.000 0.455 49 Q N -0.955 118.530 119.800 -0.526 0.000 2.376 49 Q HA 0.060 4.449 4.340 0.081 0.000 0.206 49 Q C 1.892 177.628 176.000 -0.440 0.000 0.921 49 Q CA 1.509 57.032 55.803 -0.466 0.000 0.911 49 Q CB -0.136 28.254 28.738 -0.579 0.000 1.032 49 Q HN 0.783 nan 8.270 nan 0.000 0.510 50 V N -3.340 116.296 119.914 -0.462 0.000 3.572 50 V HA 0.236 4.405 4.120 0.081 0.000 0.260 50 V C 0.205 176.221 176.094 -0.129 0.000 1.324 50 V CA -0.236 61.862 62.300 -0.336 0.000 1.068 50 V CB 0.039 31.460 31.823 -0.671 0.000 0.837 50 V HN -0.152 nan 8.190 nan 0.000 0.450 51 D N 1.587 121.869 120.400 -0.196 0.000 2.487 51 D HA 0.357 5.046 4.640 0.081 0.000 0.243 51 D C 0.820 177.130 176.300 0.017 0.000 1.154 51 D CA 0.717 54.672 54.000 -0.075 0.000 0.876 51 D CB 0.181 40.904 40.800 -0.129 0.000 1.161 51 D HN 0.349 nan 8.370 nan 0.000 0.478 52 R N 0.747 121.284 120.500 0.061 0.000 3.878 52 R HA -0.243 4.146 4.340 0.081 0.000 0.330 52 R C -0.541 175.813 176.300 0.091 0.000 1.186 52 R CA 0.294 56.430 56.100 0.060 0.000 0.885 52 R CB -1.983 28.332 30.300 0.024 0.000 1.377 52 R HN 0.390 nan 8.270 nan 0.000 0.523 53 F N 1.868 121.816 119.950 -0.003 0.000 2.385 53 F HA 0.414 4.958 4.527 0.029 0.000 0.360 53 F C -1.875 173.951 175.800 0.043 0.000 1.122 53 F CA -2.780 55.225 58.000 0.008 0.000 1.090 53 F CB 0.970 39.964 39.000 -0.010 0.000 1.150 53 F HN -0.235 nan 8.300 nan 0.000 0.472 54 P HA 0.132 nan 4.420 nan 0.000 0.260 54 P C -0.210 177.108 177.300 0.031 0.000 1.185 54 P CA 1.004 64.000 63.100 -0.172 0.000 0.763 54 P CB 0.497 32.020 31.700 -0.296 0.000 0.776 55 A N 2.449 125.348 122.820 0.132 0.000 2.832 55 A HA -0.079 4.289 4.320 0.081 0.000 0.280 55 A C 0.933 178.711 177.584 0.322 0.000 1.464 55 A CA 0.551 52.703 52.037 0.191 0.000 0.804 55 A CB -2.124 16.957 19.000 0.136 0.000 1.020 55 A HN 0.776 nan 8.150 nan 0.000 0.563 56 A N -0.998 122.083 122.820 0.434 0.000 2.521 56 A HA 0.526 4.895 4.320 0.081 0.000 0.237 56 A C 0.728 178.558 177.584 0.409 0.000 1.087 56 A CA 1.342 53.658 52.037 0.465 0.000 0.777 56 A CB 0.103 19.382 19.000 0.464 0.000 1.035 56 A HN 1.657 nan 8.150 nan 0.000 0.510 57 R N 0.124 120.892 120.500 0.446 0.000 2.605 57 R HA 0.550 4.938 4.340 0.081 0.000 0.291 57 R C -1.593 175.060 176.300 0.588 0.000 1.226 57 R CA -0.513 55.821 56.100 0.391 0.000 0.981 57 R CB 0.505 30.951 30.300 0.243 0.000 1.215 57 R HN 0.935 nan 8.270 nan 0.000 0.428 58 F N 0.200 120.369 119.950 0.363 0.000 2.668 58 F HA 0.766 5.332 4.527 0.065 0.000 0.309 58 F C -1.328 174.496 175.800 0.039 0.000 1.117 58 F CA -0.985 57.199 58.000 0.305 0.000 0.951 58 F CB 1.902 41.045 39.000 0.238 0.000 1.323 58 F HN 0.316 nan 8.300 nan 0.000 0.451 59 K N 1.737 122.025 120.400 -0.187 0.000 2.568 59 K HA 0.373 4.741 4.320 0.081 0.000 0.273 59 K C -2.031 174.352 176.600 -0.361 0.000 0.951 59 K CA -0.948 55.033 56.287 -0.511 0.000 0.854 59 K CB 2.634 34.514 32.500 -1.033 0.000 1.424 59 K HN 0.891 nan 8.250 nan 0.000 0.427 60 K N 3.034 123.088 120.400 -0.576 0.000 2.156 60 K HA 0.399 4.768 4.320 0.081 0.000 0.271 60 K C -1.451 174.658 176.600 -0.818 0.000 0.995 60 K CA -0.371 55.539 56.287 -0.628 0.000 0.890 60 K CB 0.535 32.600 32.500 -0.726 0.000 1.073 60 K HN 0.340 nan 8.250 nan 0.000 0.454 61 F N 1.213 121.034 119.950 -0.216 0.000 2.588 61 F HA 0.413 4.984 4.527 0.074 0.000 0.314 61 F C 0.792 176.627 175.800 0.057 0.000 1.069 61 F CA -0.794 57.164 58.000 -0.070 0.000 0.931 61 F CB 2.028 41.012 39.000 -0.026 0.000 1.260 61 F HN 0.666 nan 8.300 nan 0.000 0.465 62 A N 0.110 123.087 122.820 0.262 0.000 2.123 62 A HA 0.188 4.557 4.320 0.081 0.000 0.214 62 A C 0.726 178.605 177.584 0.492 0.000 1.152 62 A CA 1.308 53.501 52.037 0.260 0.000 0.728 62 A CB -0.614 18.469 19.000 0.139 0.000 0.814 62 A HN 0.697 nan 8.150 nan 0.000 0.464 63 T N -4.462 110.372 114.554 0.467 0.000 2.906 63 T HA 0.433 4.832 4.350 0.081 0.000 0.295 63 T C 0.447 174.991 174.700 -0.260 0.000 1.061 63 T CA 0.022 62.276 62.100 0.257 0.000 1.000 63 T CB 1.838 70.771 68.868 0.109 0.000 1.103 63 T HN 0.228 nan 8.240 nan 0.000 0.486 64 E N 0.774 120.330 120.200 -1.073 0.000 2.085 64 E HA -0.255 4.144 4.350 0.081 0.000 0.194 64 E C 1.197 177.623 176.600 -0.290 0.000 0.994 64 E CA 1.898 57.670 56.400 -1.047 0.000 0.801 64 E CB -0.121 29.064 29.700 -0.859 0.000 0.743 64 E HN 0.810 nan 8.360 nan 0.000 0.453 65 D N 0.109 120.422 120.400 -0.146 0.000 2.117 65 D HA -0.149 4.539 4.640 0.081 0.000 0.197 65 D C 1.642 177.900 176.300 -0.070 0.000 0.987 65 D CA 1.279 55.271 54.000 -0.014 0.000 0.829 65 D CB 0.078 40.866 40.800 -0.020 0.000 0.961 65 D HN 0.268 nan 8.370 nan 0.000 0.460 66 E N -0.314 119.799 120.200 -0.145 0.000 2.150 66 E HA -0.074 4.325 4.350 0.081 0.000 0.193 66 E C 2.031 178.184 176.600 -0.745 0.000 0.985 66 E CA 0.788 57.006 56.400 -0.303 0.000 0.814 66 E CB -0.055 29.560 29.700 -0.142 0.000 0.752 66 E HN 0.320 nan 8.360 nan 0.000 0.466 67 A N 0.496 122.959 122.820 -0.596 0.000 1.898 67 A HA -0.157 4.211 4.320 0.081 0.000 0.216 67 A C 1.715 179.046 177.584 -0.421 0.000 1.181 67 A CA 0.960 52.631 52.037 -0.611 0.000 0.620 67 A CB -0.932 17.885 19.000 -0.305 0.000 0.819 67 A HN 0.362 nan 8.150 nan 0.000 0.442 68 W N -0.229 120.973 121.300 -0.164 0.000 2.363 68 W HA -0.035 4.671 4.660 0.077 0.000 0.296 68 W C 2.741 179.213 176.519 -0.079 0.000 1.212 68 W CA 1.163 58.455 57.345 -0.089 0.000 1.260 68 W CB -0.067 29.333 29.460 -0.100 0.000 1.131 68 W HN 0.405 nan 8.180 nan 0.000 0.530 69 A N -0.123 122.744 122.820 0.078 0.000 1.908 69 A HA -0.268 4.101 4.320 0.081 0.000 0.218 69 A C 1.757 179.361 177.584 0.033 0.000 1.181 69 A CA 1.695 53.750 52.037 0.029 0.000 0.627 69 A CB -1.286 17.692 19.000 -0.037 0.000 0.818 69 A HN 0.396 nan 8.150 nan 0.000 0.445 70 F N 0.457 120.279 119.950 -0.213 0.000 2.146 70 F HA -0.115 4.471 4.527 0.098 0.000 0.298 70 F C 2.165 177.956 175.800 -0.015 0.000 1.096 70 F CA 1.798 59.726 58.000 -0.120 0.000 1.275 70 F CB -0.109 38.783 39.000 -0.179 0.000 1.008 70 F HN 0.020 nan 8.300 nan 0.000 0.480 71 V N 0.829 120.838 119.914 0.158 0.000 2.490 71 V HA -0.233 3.936 4.120 0.081 0.000 0.250 71 V C 2.345 178.481 176.094 0.071 0.000 1.061 71 V CA 1.583 63.952 62.300 0.115 0.000 1.064 71 V CB -0.651 31.253 31.823 0.135 0.000 0.670 71 V HN 0.250 nan 8.190 nan 0.000 0.461 72 R N -0.316 120.236 120.500 0.086 0.000 2.240 72 R HA 0.113 4.501 4.340 0.081 0.000 0.203 72 R C 1.283 177.571 176.300 -0.019 0.000 1.011 72 R CA 0.034 56.167 56.100 0.055 0.000 1.007 72 R CB -0.415 29.930 30.300 0.075 0.000 0.911 72 R HN 0.372 nan 8.270 nan 0.000 0.468 73 K N 0.000 120.347 120.400 -0.088 0.000 2.780 73 K HA 0.000 4.368 4.320 0.081 0.000 0.191 73 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 73 K CB 0.000 32.362 32.500 -0.230 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543