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 1kna_1_A DATA FIRST_RESID 23 DATA SEQUENCE EYAVEKIIDR RVRKGMVEYY LKWKGYPETE NTWEPENNLD CQDLIQQYEA DATA SEQUENCE SR 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.312 176.600 -0.480 0.000 1.382 23 E CA 0.000 56.248 56.400 -0.253 0.000 0.976 23 E CB 0.000 29.484 29.700 -0.360 0.000 0.812 24 Y N 1.392 121.734 120.300 0.069 0.000 2.512 24 Y HA 0.708 5.259 4.550 0.001 0.000 0.348 24 Y C 0.055 176.123 175.900 0.280 0.000 0.990 24 Y CA -0.925 57.241 58.100 0.110 0.000 1.033 24 Y CB 1.922 40.295 38.460 -0.145 0.000 1.259 24 Y HN 0.169 nan 8.280 nan 0.000 0.461 25 A N 2.014 125.070 122.820 0.392 0.000 2.454 25 A HA 0.507 4.828 4.320 0.002 0.000 0.260 25 A C -0.589 177.172 177.584 0.295 0.000 1.106 25 A CA -0.351 51.849 52.037 0.272 0.000 0.780 25 A CB -0.219 18.899 19.000 0.197 0.000 1.044 25 A HN 0.529 nan 8.150 nan 0.000 0.498 26 V N 3.227 123.207 119.914 0.109 0.000 2.439 26 V HA 0.154 4.276 4.120 0.002 0.000 0.282 26 V C 1.276 177.323 176.094 -0.079 0.000 1.039 26 V CA -0.033 62.209 62.300 -0.096 0.000 0.913 26 V CB 1.224 32.896 31.823 -0.253 0.000 0.983 26 V HN 1.184 nan 8.190 nan 0.000 0.460 27 E N 4.105 124.239 120.200 -0.110 0.000 2.057 27 E HA 0.051 4.402 4.350 0.002 0.000 0.190 27 E C 0.459 176.994 176.600 -0.108 0.000 0.969 27 E CA 0.741 57.099 56.400 -0.071 0.000 0.812 27 E CB 0.423 30.096 29.700 -0.044 0.000 0.777 27 E HN 0.791 nan 8.360 nan 0.000 0.455 28 K N -0.751 119.544 120.400 -0.176 0.000 2.642 28 K HA 0.325 4.646 4.320 0.002 0.000 0.290 28 K C -1.309 175.156 176.600 -0.226 0.000 1.006 28 K CA -0.720 55.473 56.287 -0.156 0.000 0.869 28 K CB 0.687 33.136 32.500 -0.086 0.000 1.499 28 K HN -0.077 nan 8.250 nan 0.000 0.403 29 I N 2.652 123.116 120.570 -0.177 0.000 2.342 29 I HA 0.203 4.374 4.170 0.002 0.000 0.291 29 I C 0.875 176.958 176.117 -0.057 0.000 1.010 29 I CA -0.630 60.534 61.300 -0.227 0.000 1.308 29 I CB 0.969 38.748 38.000 -0.369 0.000 1.400 29 I HN 0.597 nan 8.210 nan 0.000 0.488 30 I N 3.389 123.908 120.570 -0.086 0.000 2.927 30 I HA 0.113 4.284 4.170 0.002 0.000 0.268 30 I C 0.425 176.647 176.117 0.176 0.000 1.153 30 I CA 0.761 62.096 61.300 0.059 0.000 1.459 30 I CB 0.207 38.233 38.000 0.045 0.000 1.149 30 I HN 0.601 nan 8.210 nan 0.000 0.443 31 D N -0.286 120.151 120.400 0.062 0.000 2.665 31 D HA 0.396 5.038 4.640 0.002 0.000 0.287 31 D C -1.252 175.117 176.300 0.116 0.000 1.266 31 D CA -0.565 53.534 54.000 0.166 0.000 0.830 31 D CB 2.203 43.086 40.800 0.138 0.000 1.356 31 D HN -0.153 nan 8.370 nan 0.000 0.437 32 R N 0.575 121.260 120.500 0.308 0.000 2.651 32 R HA 0.733 5.075 4.340 0.002 0.000 0.278 32 R C -0.976 175.454 176.300 0.215 0.000 1.010 32 R CA -0.610 55.612 56.100 0.204 0.000 0.896 32 R CB 1.964 32.291 30.300 0.045 0.000 1.211 32 R HN 0.667 nan 8.270 nan 0.000 0.456 33 R N 0.833 121.348 120.500 0.026 0.000 2.747 33 R HA 0.543 4.885 4.340 0.002 0.000 0.272 33 R C -1.824 174.352 176.300 -0.205 0.000 1.032 33 R CA -0.936 55.070 56.100 -0.157 0.000 0.896 33 R CB 1.519 31.541 30.300 -0.463 0.000 1.253 33 R HN 0.227 nan 8.270 nan 0.000 0.461 34 V N 1.603 121.401 119.914 -0.192 0.000 2.487 34 V HA 0.619 4.740 4.120 0.002 0.000 0.298 34 V C -0.592 175.396 176.094 -0.176 0.000 1.028 34 V CA -0.815 61.390 62.300 -0.158 0.000 0.860 34 V CB 1.530 33.291 31.823 -0.105 0.000 0.991 34 V HN 0.584 nan 8.190 nan 0.000 0.427 35 R N 3.525 123.927 120.500 -0.163 0.000 2.538 35 R HA 0.460 4.802 4.340 0.002 0.000 0.292 35 R C -0.200 176.040 176.300 -0.099 0.000 1.008 35 R CA -0.836 55.173 56.100 -0.152 0.000 0.896 35 R CB 1.696 31.875 30.300 -0.202 0.000 1.187 35 R HN 0.749 nan 8.270 nan 0.000 0.440 36 K N 0.894 121.246 120.400 -0.080 0.000 3.071 36 K HA -0.250 4.071 4.320 0.002 0.000 0.265 36 K C 0.603 177.175 176.600 -0.047 0.000 1.060 36 K CA 0.931 57.185 56.287 -0.055 0.000 0.767 36 K CB -1.248 31.225 32.500 -0.046 0.000 1.241 36 K HN 1.183 nan 8.250 nan 0.000 0.486 37 G N -0.530 108.238 108.800 -0.052 0.000 2.166 37 G HA2 -0.328 3.634 3.960 0.002 0.000 0.260 37 G HA3 -0.328 3.634 3.960 0.002 0.000 0.260 37 G C 0.038 174.913 174.900 -0.042 0.000 0.986 37 G CA 0.787 45.861 45.100 -0.042 0.000 0.683 37 G HN 0.236 nan 8.290 nan 0.000 0.527 38 M N 0.455 120.022 119.600 -0.053 0.000 2.364 38 M HA 0.470 4.952 4.480 0.002 0.000 0.334 38 M C 0.413 176.663 176.300 -0.082 0.000 1.107 38 M CA -0.801 54.469 55.300 -0.050 0.000 0.988 38 M CB 1.806 34.385 32.600 -0.035 0.000 1.673 38 M HN -0.097 nan 8.290 nan 0.000 0.441 39 V N 3.608 123.468 119.914 -0.089 0.000 2.530 39 V HA 0.211 4.333 4.120 0.002 0.000 0.282 39 V C 0.269 176.240 176.094 -0.204 0.000 1.048 39 V CA -0.188 62.009 62.300 -0.172 0.000 0.997 39 V CB 0.682 32.395 31.823 -0.183 0.000 0.987 39 V HN 0.749 nan 8.190 nan 0.000 0.477 40 E N 3.200 123.249 120.200 -0.251 0.000 2.317 40 E HA 0.547 4.898 4.350 0.002 0.000 0.270 40 E C -1.861 174.693 176.600 -0.078 0.000 0.885 40 E CA -0.742 55.610 56.400 -0.079 0.000 0.760 40 E CB 2.606 32.358 29.700 0.085 0.000 1.227 40 E HN 0.583 nan 8.360 nan 0.000 0.434 41 Y N 0.558 121.011 120.300 0.256 0.000 2.393 41 Y HA 0.246 4.797 4.550 0.002 0.000 0.341 41 Y C -0.742 175.121 175.900 -0.062 0.000 0.988 41 Y CA -0.922 57.220 58.100 0.070 0.000 1.078 41 Y CB 1.123 39.497 38.460 -0.144 0.000 1.203 41 Y HN 0.502 nan 8.280 nan 0.000 0.453 42 Y N 4.593 124.581 120.300 -0.520 0.000 2.452 42 Y HA 0.501 5.052 4.550 0.002 0.000 0.348 42 Y C -0.985 174.578 175.900 -0.562 0.000 0.985 42 Y CA -1.023 56.471 58.100 -1.011 0.000 1.214 42 Y CB 0.084 37.592 38.460 -1.586 0.000 1.136 42 Y HN 0.474 nan 8.280 nan 0.000 0.523 43 L N 5.867 126.616 121.223 -0.790 0.000 2.325 43 L HA 0.476 4.818 4.340 0.002 0.000 0.278 43 L C -0.537 175.764 176.870 -0.948 0.000 1.023 43 L CA -1.337 52.994 54.840 -0.848 0.000 0.811 43 L CB 1.508 42.930 42.059 -1.061 0.000 1.249 43 L HN 0.371 nan 8.230 nan 0.000 0.431 44 K N 2.028 122.007 120.400 -0.702 0.000 2.263 44 K HA 0.321 4.642 4.320 0.002 0.000 0.272 44 K C -1.574 174.771 176.600 -0.425 0.000 1.033 44 K CA -0.240 55.778 56.287 -0.449 0.000 0.884 44 K CB 0.530 32.881 32.500 -0.248 0.000 1.107 44 K HN 0.293 nan 8.250 nan 0.000 0.460 45 W N 4.181 125.394 121.300 -0.144 0.000 2.315 45 W HA 0.331 4.991 4.660 0.001 0.000 0.316 45 W C 0.483 177.047 176.519 0.074 0.000 1.211 45 W CA -0.607 56.690 57.345 -0.080 0.000 1.201 45 W CB 0.674 29.974 29.460 -0.267 0.000 1.184 45 W HN 0.416 nan 8.180 nan 0.000 0.544 46 K N 2.007 122.588 120.400 0.302 0.000 2.451 46 K HA 0.265 4.587 4.320 0.002 0.000 0.280 46 K C 1.195 177.974 176.600 0.300 0.000 1.020 46 K CA 1.183 57.606 56.287 0.226 0.000 1.008 46 K CB 0.112 32.709 32.500 0.162 0.000 0.917 46 K HN 0.847 nan 8.250 nan 0.000 0.478 47 G N 2.778 111.672 108.800 0.156 0.000 2.179 47 G HA2 -0.281 3.680 3.960 0.002 0.000 0.260 47 G HA3 -0.281 3.680 3.960 0.002 0.000 0.260 47 G C -0.670 174.164 174.900 -0.110 0.000 0.977 47 G CA 0.385 45.497 45.100 0.019 0.000 0.641 47 G HN 0.587 nan 8.290 nan 0.000 0.533 48 Y N 0.293 120.625 120.300 0.053 0.000 2.549 48 Y HA 0.609 5.161 4.550 0.004 0.000 0.339 48 Y C -1.993 173.923 175.900 0.025 0.000 1.053 48 Y CA -2.486 55.630 58.100 0.028 0.000 1.105 48 Y CB 1.539 40.013 38.460 0.023 0.000 1.258 48 Y HN -0.056 nan 8.280 nan 0.000 0.478 49 P HA 0.089 nan 4.420 nan 0.000 0.274 49 P C 0.371 177.725 177.300 0.091 0.000 1.237 49 P CA -0.199 62.955 63.100 0.090 0.000 0.793 49 P CB 0.875 32.612 31.700 0.061 0.000 0.977 50 E N 0.446 120.677 120.200 0.052 0.000 2.160 50 E HA -0.160 4.191 4.350 0.002 0.000 0.195 50 E C 1.624 178.248 176.600 0.040 0.000 0.991 50 E CA 1.966 58.384 56.400 0.030 0.000 0.810 50 E CB -1.061 28.658 29.700 0.031 0.000 0.742 50 E HN 0.625 nan 8.360 nan 0.000 0.466 51 T N -0.459 114.128 114.554 0.054 0.000 2.977 51 T HA -0.099 4.252 4.350 0.002 0.000 0.271 51 T C 1.317 176.050 174.700 0.055 0.000 1.105 51 T CA 0.814 62.949 62.100 0.058 0.000 1.116 51 T CB 0.057 68.955 68.868 0.050 0.000 0.878 51 T HN -0.033 nan 8.240 nan 0.000 0.509 52 E N 1.085 121.320 120.200 0.058 0.000 2.474 52 E HA 0.185 4.537 4.350 0.002 0.000 0.195 52 E C -0.122 176.521 176.600 0.072 0.000 1.039 52 E CA -0.197 56.223 56.400 0.033 0.000 0.881 52 E CB -0.130 29.578 29.700 0.014 0.000 0.970 52 E HN 0.529 nan 8.360 nan 0.000 0.486 53 N N 2.208 120.900 118.700 -0.013 0.000 2.407 53 N HA 0.008 4.750 4.740 0.002 0.000 0.250 53 N C 0.222 175.604 175.510 -0.214 0.000 1.236 53 N CA 0.608 53.484 53.050 -0.290 0.000 0.879 53 N CB 0.687 38.750 38.487 -0.705 0.000 1.088 53 N HN 0.031 nan 8.380 nan 0.000 0.450 54 T N -2.520 111.889 114.554 -0.243 0.000 2.868 54 T HA 0.506 4.857 4.350 0.002 0.000 0.306 54 T C -1.118 173.595 174.700 0.021 0.000 1.224 54 T CA -0.909 61.225 62.100 0.057 0.000 1.012 54 T CB 0.671 69.683 68.868 0.241 0.000 1.221 54 T HN 0.364 nan 8.240 nan 0.000 0.499 55 W N 1.412 122.873 121.300 0.269 0.000 2.322 55 W HA 0.566 5.227 4.660 0.002 0.000 0.307 55 W C 0.284 176.888 176.519 0.143 0.000 1.220 55 W CA -0.244 57.236 57.345 0.224 0.000 1.210 55 W CB 0.982 30.546 29.460 0.173 0.000 1.223 55 W HN 0.514 nan 8.180 nan 0.000 0.511 56 E N 4.895 125.306 120.200 0.352 0.000 2.248 56 E HA 0.298 4.649 4.350 0.002 0.000 0.267 56 E C -2.408 174.323 176.600 0.217 0.000 0.877 56 E CA -2.228 54.325 56.400 0.255 0.000 0.759 56 E CB 1.661 31.493 29.700 0.221 0.000 1.182 56 E HN 0.080 nan 8.360 nan 0.000 0.418 57 P HA -0.035 nan 4.420 nan 0.000 0.269 57 P C 0.624 178.007 177.300 0.139 0.000 1.209 57 P CA 0.176 63.340 63.100 0.106 0.000 0.776 57 P CB 0.897 32.643 31.700 0.077 0.000 0.876 58 E N 2.525 122.804 120.200 0.131 0.000 2.171 58 E HA -0.272 4.080 4.350 0.002 0.000 0.197 58 E C 0.987 177.676 176.600 0.148 0.000 0.997 58 E CA 1.522 58.057 56.400 0.225 0.000 0.810 58 E CB -0.881 28.956 29.700 0.228 0.000 0.738 58 E HN 0.478 nan 8.360 nan 0.000 0.467 59 N N 0.620 119.381 118.700 0.101 0.000 2.364 59 N HA -0.089 4.652 4.740 0.002 0.000 0.183 59 N C 1.178 176.736 175.510 0.080 0.000 1.022 59 N CA 0.762 53.858 53.050 0.077 0.000 0.883 59 N CB -0.110 38.412 38.487 0.059 0.000 0.965 59 N HN 0.175 nan 8.380 nan 0.000 0.438 60 N N 0.252 119.012 118.700 0.101 0.000 2.457 60 N HA 0.054 4.796 4.740 0.002 0.000 0.180 60 N C -0.472 175.102 175.510 0.107 0.000 1.050 60 N CA 0.429 53.546 53.050 0.111 0.000 0.906 60 N CB 0.146 38.720 38.487 0.145 0.000 0.968 60 N HN 0.071 nan 8.380 nan 0.000 0.445 61 L N 0.216 121.491 121.223 0.087 0.000 2.334 61 L HA 0.251 4.593 4.340 0.002 0.000 0.277 61 L C 0.207 177.090 176.870 0.023 0.000 1.075 61 L CA -0.039 54.825 54.840 0.041 0.000 0.804 61 L CB 1.121 43.172 42.059 -0.012 0.000 1.174 61 L HN -0.119 nan 8.230 nan 0.000 0.438 62 D N 1.305 121.710 120.400 0.009 0.000 2.749 62 D HA 0.293 4.934 4.640 0.002 0.000 0.338 62 D C -1.226 175.061 176.300 -0.021 0.000 1.236 62 D CA -0.192 53.810 54.000 0.003 0.000 0.845 62 D CB 0.247 41.058 40.800 0.018 0.000 1.080 62 D HN 0.482 nan 8.370 nan 0.000 0.497 63 C N 2.282 121.550 119.300 -0.054 0.000 3.471 63 C HA 0.221 4.682 4.460 0.002 0.000 0.191 63 C C 1.471 176.408 174.990 -0.088 0.000 1.480 63 C CA -0.778 58.192 59.018 -0.080 0.000 1.281 63 C CB 0.074 27.733 27.740 -0.135 0.000 1.898 63 C HN 0.356 nan 8.230 nan 0.000 0.533 64 Q N 2.121 121.890 119.800 -0.051 0.000 2.135 64 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 64 Q C 1.436 177.411 176.000 -0.042 0.000 0.981 64 Q CA 2.162 57.941 55.803 -0.041 0.000 0.856 64 Q CB -0.016 28.712 28.738 -0.017 0.000 0.902 64 Q HN 0.670 nan 8.270 nan 0.000 0.425 65 D N -0.492 119.885 120.400 -0.039 0.000 2.084 65 D HA -0.144 4.498 4.640 0.002 0.000 0.194 65 D C 1.887 178.163 176.300 -0.040 0.000 0.990 65 D CA 1.333 55.314 54.000 -0.031 0.000 0.826 65 D CB -0.295 40.489 40.800 -0.026 0.000 0.971 65 D HN 0.282 nan 8.370 nan 0.000 0.453 66 L N 0.335 121.517 121.223 -0.068 0.000 2.017 66 L HA -0.146 4.196 4.340 0.002 0.000 0.208 66 L C 2.532 179.347 176.870 -0.092 0.000 1.073 66 L CA 0.804 55.594 54.840 -0.083 0.000 0.745 66 L CB -0.397 41.581 42.059 -0.135 0.000 0.894 66 L HN 0.069 nan 8.230 nan 0.000 0.432 67 I N -0.461 120.009 120.570 -0.167 0.000 2.163 67 I HA -0.352 3.820 4.170 0.002 0.000 0.243 67 I C 2.785 178.896 176.117 -0.010 0.000 1.085 67 I CA 1.480 62.661 61.300 -0.198 0.000 1.347 67 I CB -0.390 37.472 38.000 -0.230 0.000 1.044 67 I HN 0.415 nan 8.210 nan 0.000 0.408 68 Q N 0.732 120.528 119.800 -0.007 0.000 2.077 68 Q HA -0.332 4.009 4.340 0.002 0.000 0.206 68 Q C 2.244 178.265 176.000 0.035 0.000 0.989 68 Q CA 2.165 57.981 55.803 0.022 0.000 0.853 68 Q CB -0.100 28.642 28.738 0.006 0.000 0.907 68 Q HN 0.357 nan 8.270 nan 0.000 0.418 69 Q N -0.511 119.304 119.800 0.025 0.000 2.119 69 Q HA -0.190 4.151 4.340 0.002 0.000 0.201 69 Q C 1.664 177.688 176.000 0.041 0.000 0.972 69 Q CA 1.784 57.599 55.803 0.021 0.000 0.847 69 Q CB -0.585 28.158 28.738 0.009 0.000 0.903 69 Q HN 0.609 nan 8.270 nan 0.000 0.433 70 Y N 0.779 121.054 120.300 -0.042 0.000 2.114 70 Y HA -0.181 4.371 4.550 0.004 0.000 0.284 70 Y C 1.869 177.784 175.900 0.025 0.000 1.143 70 Y CA 2.066 60.157 58.100 -0.015 0.000 1.135 70 Y CB 0.024 38.462 38.460 -0.036 0.000 0.980 70 Y HN 0.136 nan 8.280 nan 0.000 0.499 71 E N 0.384 120.723 120.200 0.232 0.000 2.160 71 E HA -0.211 4.140 4.350 0.002 0.000 0.195 71 E C 2.306 178.920 176.600 0.023 0.000 0.991 71 E CA 1.053 57.547 56.400 0.155 0.000 0.810 71 E CB -0.673 29.129 29.700 0.170 0.000 0.742 71 E HN 0.607 nan 8.360 nan 0.000 0.466 72 A N 1.527 124.351 122.820 0.006 0.000 1.841 72 A HA -0.148 4.174 4.320 0.002 0.000 0.214 72 A C 2.368 179.919 177.584 -0.054 0.000 1.195 72 A CA 2.184 54.211 52.037 -0.016 0.000 0.611 72 A CB -0.610 18.385 19.000 -0.008 0.000 0.835 72 A HN 0.333 nan 8.150 nan 0.000 0.443 73 S N -0.670 114.975 115.700 -0.092 0.000 2.561 73 S HA 0.034 4.505 4.470 0.002 0.000 0.225 73 S C 1.129 175.623 174.600 -0.176 0.000 0.977 73 S CA 0.220 58.350 58.200 -0.117 0.000 0.926 73 S CB -0.431 62.699 63.200 -0.118 0.000 0.769 73 S HN 0.559 nan 8.310 nan 0.000 0.533 74 R N 0.000 120.360 120.500 -0.233 0.000 2.786 74 R HA 0.000 4.341 4.340 0.002 0.000 0.208 74 R CA 0.000 55.944 56.100 -0.259 0.000 0.921 74 R CB 0.000 30.179 30.300 -0.202 0.000 0.687 74 R HN 0.000 nan 8.270 nan 0.000 0.535