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 2aw7_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.229 176.117 0.187 0.000 1.063 3 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 3 I CB 0.000 37.650 38.000 -0.584 0.000 1.214 4 K N 4.481 125.115 120.400 0.390 0.000 2.123 4 K HA 0.933 5.253 4.320 -0.000 0.000 0.259 4 K C -1.239 175.499 176.600 0.231 0.000 0.960 4 K CA -1.276 55.154 56.287 0.238 0.000 0.872 4 K CB 2.855 35.443 32.500 0.146 0.000 1.079 4 K HN 0.464 nan 8.250 nan 0.000 0.440 5 V N 3.152 123.144 119.914 0.131 0.000 2.697 5 V HA 0.333 4.453 4.120 -0.000 0.000 0.296 5 V C -1.295 174.824 176.094 0.041 0.000 1.140 5 V CA -0.758 61.590 62.300 0.079 0.000 0.921 5 V CB 1.685 33.583 31.823 0.126 0.000 1.036 5 V HN 0.771 nan 8.190 nan 0.000 0.438 6 R N 3.900 124.413 120.500 0.022 0.000 2.566 6 R HA 0.760 5.100 4.340 -0.000 0.000 0.271 6 R C -1.574 174.737 176.300 0.018 0.000 1.071 6 R CA -0.888 55.217 56.100 0.008 0.000 0.915 6 R CB 2.975 33.279 30.300 0.007 0.000 1.228 6 R HN 0.795 nan 8.270 nan 0.000 0.449 7 E N 2.406 122.613 120.200 0.011 0.000 2.354 7 E HA 0.233 4.583 4.350 -0.000 0.000 0.283 7 E C -1.034 175.591 176.600 0.043 0.000 0.938 7 E CA -1.151 55.285 56.400 0.060 0.000 0.777 7 E CB 1.574 31.382 29.700 0.179 0.000 1.222 7 E HN 0.485 nan 8.360 nan 0.000 0.423 8 N N 1.217 119.956 118.700 0.065 0.000 2.294 8 N HA 0.076 4.816 4.740 -0.000 0.000 0.248 8 N C -0.447 175.130 175.510 0.111 0.000 1.300 8 N CA -0.399 52.683 53.050 0.054 0.000 0.925 8 N CB 0.080 38.593 38.487 0.042 0.000 1.188 8 N HN 0.547 nan 8.380 nan 0.000 0.512 9 E N -0.966 119.280 120.200 0.077 0.000 2.708 9 E HA -0.122 4.228 4.350 -0.000 0.000 0.150 9 E C -2.229 174.490 176.600 0.199 0.000 1.853 9 E CA 0.210 56.679 56.400 0.115 0.000 0.643 9 E CB -1.374 28.398 29.700 0.121 0.000 1.078 9 E HN 0.501 nan 8.360 nan 0.000 0.345 10 P HA 0.270 nan 4.420 nan 0.000 0.271 10 P C -0.163 177.211 177.300 0.124 0.000 1.238 10 P CA 0.075 63.113 63.100 -0.104 0.000 0.794 10 P CB 0.326 31.957 31.700 -0.115 0.000 0.959 11 F N -3.525 116.426 119.950 0.001 0.000 2.680 11 F HA 0.244 4.771 4.527 -0.000 0.000 0.315 11 F C -0.827 174.976 175.800 0.004 0.000 1.099 11 F CA -1.121 56.880 58.000 0.002 0.000 1.033 11 F CB 0.246 39.246 39.000 0.001 0.000 1.285 11 F HN 0.008 nan 8.300 nan 0.000 0.457 12 D N 3.154 123.615 120.400 0.102 0.000 2.597 12 D HA 0.334 4.974 4.640 -0.000 0.000 0.228 12 D C -0.555 175.797 176.300 0.086 0.000 1.120 12 D CA 0.702 54.726 54.000 0.039 0.000 1.083 12 D CB 1.197 42.020 40.800 0.039 0.000 1.116 12 D HN 0.533 nan 8.370 nan 0.000 0.487 13 V N 0.197 120.160 119.914 0.081 0.000 2.946 13 V HA 0.481 4.601 4.120 -0.000 0.000 0.258 13 V C -1.770 174.395 176.094 0.119 0.000 1.726 13 V CA -0.820 61.558 62.300 0.130 0.000 0.940 13 V CB 1.961 33.907 31.823 0.205 0.000 1.309 13 V HN 0.340 nan 8.190 nan 0.000 0.458 14 A N 5.676 128.552 122.820 0.092 0.000 2.342 14 A HA 0.835 5.155 4.320 -0.000 0.000 0.323 14 A C -0.491 177.165 177.584 0.120 0.000 1.125 14 A CA -0.688 51.401 52.037 0.086 0.000 0.785 14 A CB 1.461 20.484 19.000 0.038 0.000 1.221 14 A HN 1.114 nan 8.150 nan 0.000 0.463 15 L N 3.103 124.411 121.223 0.141 0.000 2.388 15 L HA 0.124 4.464 4.340 -0.000 0.000 0.252 15 L C 1.696 178.656 176.870 0.149 0.000 1.357 15 L CA -0.074 54.847 54.840 0.135 0.000 1.214 15 L CB -0.762 41.368 42.059 0.119 0.000 1.392 15 L HN 0.879 nan 8.230 nan 0.000 0.432 16 R N 0.709 121.278 120.500 0.114 0.000 2.092 16 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 16 R C 1.984 178.350 176.300 0.109 0.000 1.119 16 R CA 1.217 57.375 56.100 0.097 0.000 0.970 16 R CB -0.004 30.334 30.300 0.063 0.000 0.864 16 R HN 0.408 nan 8.270 nan 0.000 0.440 17 R N -0.444 120.123 120.500 0.111 0.000 2.294 17 R HA -0.203 4.137 4.340 -0.000 0.000 0.250 17 R C 1.742 178.142 176.300 0.167 0.000 1.181 17 R CA 1.264 57.430 56.100 0.110 0.000 1.016 17 R CB -0.724 29.634 30.300 0.098 0.000 0.869 17 R HN 0.216 nan 8.270 nan 0.000 0.476 18 F N 2.343 122.306 119.950 0.022 0.000 2.113 18 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 18 F C 1.698 177.507 175.800 0.016 0.000 1.103 18 F CA 1.453 59.464 58.000 0.019 0.000 1.248 18 F CB -0.237 38.776 39.000 0.022 0.000 0.999 18 F HN 0.006 nan 8.300 nan 0.000 0.475 19 K N -0.378 119.933 120.400 -0.148 0.000 2.296 19 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 19 K C 1.487 178.015 176.600 -0.121 0.000 1.048 19 K CA 0.772 56.904 56.287 -0.259 0.000 0.966 19 K CB -0.374 32.026 32.500 -0.167 0.000 0.754 19 K HN 0.067 nan 8.250 nan 0.000 0.466 20 R N 1.138 121.617 120.500 -0.036 0.000 2.391 20 R HA 0.093 4.433 4.340 -0.000 0.000 0.225 20 R C 0.791 177.090 176.300 -0.002 0.000 1.079 20 R CA 0.267 56.361 56.100 -0.011 0.000 1.147 20 R CB 0.124 30.433 30.300 0.016 0.000 1.103 20 R HN 0.181 nan 8.270 nan 0.000 0.499 21 S N -1.621 114.066 115.700 -0.022 0.000 2.952 21 S HA 0.195 4.665 4.470 -0.000 0.000 0.251 21 S C 0.341 174.922 174.600 -0.032 0.000 1.021 21 S CA -0.046 58.156 58.200 0.004 0.000 1.067 21 S CB -0.293 62.950 63.200 0.071 0.000 1.002 21 S HN 0.464 nan 8.310 nan 0.000 0.574 22 C N -1.505 117.752 119.300 -0.072 0.000 3.373 22 C HA 0.406 4.866 4.460 -0.000 0.000 0.139 22 C C 0.969 175.912 174.990 -0.079 0.000 2.679 22 C CA -0.298 58.672 59.018 -0.080 0.000 0.842 22 C CB -0.590 27.074 27.740 -0.128 0.000 1.422 22 C HN 0.290 nan 8.230 nan 0.000 0.663 23 E N 1.944 122.075 120.200 -0.115 0.000 4.521 23 E HA 0.200 4.550 4.350 -0.000 0.000 0.562 23 E C 0.693 177.254 176.600 -0.064 0.000 1.127 23 E CA 0.464 56.812 56.400 -0.086 0.000 3.733 23 E CB -0.415 29.222 29.700 -0.104 0.000 1.950 23 E HN 0.658 nan 8.360 nan 0.000 0.434 24 K N -0.975 119.391 120.400 -0.057 0.000 1.939 24 K HA -0.289 4.030 4.320 -0.000 0.000 0.165 24 K C 0.289 176.875 176.600 -0.025 0.000 1.508 24 K CA 1.135 57.399 56.287 -0.038 0.000 0.525 24 K CB -1.425 31.052 32.500 -0.039 0.000 0.615 24 K HN 0.500 nan 8.250 nan 0.000 0.888 25 A N -0.180 122.630 122.820 -0.018 0.000 2.433 25 A HA 0.373 4.693 4.320 -0.000 0.000 0.250 25 A C 1.622 179.201 177.584 -0.009 0.000 1.113 25 A CA 2.223 54.255 52.037 -0.009 0.000 0.794 25 A CB -0.860 18.137 19.000 -0.005 0.000 1.067 25 A HN 1.736 nan 8.150 nan 0.000 0.510 26 G N -2.294 106.506 108.800 -0.000 0.000 2.353 26 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.258 26 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.258 26 G C 0.810 175.713 174.900 0.005 0.000 1.013 26 G CA 1.577 46.678 45.100 0.003 0.000 0.622 26 G HN 1.535 nan 8.290 nan 0.000 0.535 27 V N 0.028 119.942 119.914 -0.001 0.000 3.240 27 V HA 0.341 4.461 4.120 -0.000 0.000 0.218 27 V C 2.519 178.614 176.094 0.002 0.000 1.190 27 V CA 0.901 63.201 62.300 -0.000 0.000 1.280 27 V CB -0.944 30.872 31.823 -0.012 0.000 1.244 27 V HN 0.194 nan 8.190 nan 0.000 0.512 28 L N 0.914 122.135 121.223 -0.004 0.000 2.197 28 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 28 L C 2.579 179.453 176.870 0.005 0.000 1.095 28 L CA 1.845 56.684 54.840 -0.002 0.000 0.764 28 L CB -0.585 41.470 42.059 -0.006 0.000 0.897 28 L HN 0.489 nan 8.230 nan 0.000 0.436 29 A N -0.630 122.195 122.820 0.009 0.000 1.861 29 A HA -0.179 4.141 4.320 -0.000 0.000 0.212 29 A C 2.241 179.843 177.584 0.029 0.000 1.199 29 A CA 1.051 53.098 52.037 0.017 0.000 0.613 29 A CB -0.493 18.516 19.000 0.015 0.000 0.846 29 A HN 0.412 nan 8.150 nan 0.000 0.446 30 E N 0.265 120.484 120.200 0.033 0.000 2.108 30 E HA -0.187 4.163 4.350 -0.000 0.000 0.203 30 E C -0.093 176.541 176.600 0.056 0.000 1.022 30 E CA 1.712 58.143 56.400 0.052 0.000 0.823 30 E CB -0.152 29.573 29.700 0.043 0.000 0.744 30 E HN 0.282 nan 8.360 nan 0.000 0.456 31 V N 2.167 122.099 119.914 0.030 0.000 2.096 31 V HA 0.189 4.309 4.120 -0.000 0.000 0.259 31 V C 0.904 177.004 176.094 0.011 0.000 1.420 31 V CA 0.269 62.577 62.300 0.013 0.000 1.336 31 V CB 0.023 31.845 31.823 -0.001 0.000 1.394 31 V HN 0.217 nan 8.190 nan 0.000 0.494 32 R N 1.038 121.553 120.500 0.025 0.000 2.496 32 R HA 0.259 4.599 4.340 -0.000 0.000 0.369 32 R C 0.882 177.203 176.300 0.035 0.000 0.896 32 R CA -0.239 55.875 56.100 0.023 0.000 1.147 32 R CB 0.595 30.912 30.300 0.027 0.000 1.697 32 R HN 0.432 nan 8.270 nan 0.000 0.518 33 R N 0.162 120.689 120.500 0.045 0.000 2.769 33 R HA 0.500 4.840 4.340 -0.000 0.000 0.117 33 R C -0.355 175.902 176.300 -0.071 0.000 1.152 33 R CA -0.336 55.805 56.100 0.069 0.000 0.887 33 R CB 0.689 31.151 30.300 0.271 0.000 1.099 33 R HN -0.011 nan 8.270 nan 0.000 0.398 34 R N 0.557 120.897 120.500 -0.266 0.000 2.795 34 R HA 0.198 4.538 4.340 -0.000 0.000 0.268 34 R C -1.267 174.416 176.300 -1.029 0.000 1.041 34 R CA -0.534 55.299 56.100 -0.444 0.000 0.927 34 R CB 1.328 31.493 30.300 -0.225 0.000 1.235 34 R HN 0.243 nan 8.270 nan 0.000 0.463 35 E N 1.680 121.515 120.200 -0.610 0.000 2.159 35 E HA 0.104 4.454 4.350 -0.000 0.000 0.272 35 E C -0.387 175.977 176.600 -0.393 0.000 1.138 35 E CA 0.247 56.331 56.400 -0.528 0.000 0.915 35 E CB -0.002 29.549 29.700 -0.248 0.000 1.028 35 E HN 0.351 nan 8.360 nan 0.000 0.423 36 F N 2.917 122.911 119.950 0.073 0.000 2.661 36 F HA 0.245 4.772 4.527 -0.000 0.000 0.306 36 F C 1.074 176.971 175.800 0.162 0.000 1.094 36 F CA -0.906 57.146 58.000 0.086 0.000 1.254 36 F CB -0.816 38.216 39.000 0.054 0.000 1.040 36 F HN 0.358 nan 8.300 nan 0.000 0.562 37 Y N 1.935 122.371 120.300 0.227 0.000 2.613 37 Y HA -0.450 4.100 4.550 -0.000 0.000 0.487 37 Y C 1.527 177.515 175.900 0.146 0.000 0.944 37 Y CA 2.129 60.317 58.100 0.147 0.000 3.280 37 Y CB -1.242 37.262 38.460 0.073 0.000 0.928 37 Y HN 0.143 nan 8.280 nan 0.000 0.580 38 E N 1.217 121.497 120.200 0.134 0.000 2.441 38 E HA 0.073 4.423 4.350 -0.000 0.000 0.210 38 E C 1.330 177.940 176.600 0.016 0.000 1.306 38 E CA 0.819 57.206 56.400 -0.021 0.000 1.307 38 E CB -0.210 29.481 29.700 -0.016 0.000 1.297 38 E HN 0.485 nan 8.360 nan 0.000 0.440 39 K N -0.243 120.187 120.400 0.049 0.000 2.273 39 K HA 0.140 4.460 4.320 -0.000 0.000 0.206 39 K C -1.107 175.415 176.600 -0.129 0.000 1.072 39 K CA 0.168 56.395 56.287 -0.101 0.000 0.953 39 K CB -0.090 32.188 32.500 -0.370 0.000 1.043 39 K HN 0.048 nan 8.250 nan 0.000 0.477 40 P HA -0.142 nan 4.420 nan 0.000 0.215 40 P C 1.054 178.327 177.300 -0.044 0.000 1.157 40 P CA 1.840 64.915 63.100 -0.042 0.000 0.859 40 P CB -0.280 31.449 31.700 0.047 0.000 0.786 41 T N -2.398 112.128 114.554 -0.047 0.000 2.822 41 T HA -0.104 4.245 4.350 -0.000 0.000 0.270 41 T C 1.387 176.050 174.700 -0.061 0.000 1.064 41 T CA 1.909 63.970 62.100 -0.066 0.000 1.131 41 T CB -1.814 66.986 68.868 -0.113 0.000 0.858 41 T HN 0.096 nan 8.240 nan 0.000 0.483 42 T N 0.065 114.580 114.554 -0.064 0.000 3.206 42 T HA 0.411 4.761 4.350 -0.000 0.000 0.253 42 T C 0.864 175.526 174.700 -0.063 0.000 1.042 42 T CA 0.132 62.197 62.100 -0.059 0.000 0.931 42 T CB 0.224 69.058 68.868 -0.057 0.000 1.029 42 T HN 0.393 nan 8.240 nan 0.000 0.564 43 E N 0.796 120.957 120.200 -0.065 0.000 3.383 43 E HA 0.272 4.622 4.350 -0.000 0.000 0.256 43 E C 1.724 178.294 176.600 -0.049 0.000 1.197 43 E CA -0.132 56.228 56.400 -0.065 0.000 1.851 43 E CB -0.094 29.548 29.700 -0.096 0.000 2.128 43 E HN 0.034 nan 8.360 nan 0.000 0.951 44 R N 0.974 121.447 120.500 -0.045 0.000 2.159 44 R HA -0.024 4.316 4.340 -0.000 0.000 0.237 44 R C 1.002 177.288 176.300 -0.023 0.000 1.131 44 R CA 1.479 57.563 56.100 -0.027 0.000 0.982 44 R CB 0.075 30.367 30.300 -0.014 0.000 0.868 44 R HN -0.081 nan 8.270 nan 0.000 0.453 45 K N -0.366 120.017 120.400 -0.028 0.000 2.505 45 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 45 K C 1.079 177.665 176.600 -0.024 0.000 1.025 45 K CA 0.293 56.565 56.287 -0.024 0.000 1.086 45 K CB 0.399 32.882 32.500 -0.029 0.000 0.840 45 K HN 0.143 nan 8.250 nan 0.000 0.514 46 R N -0.830 119.654 120.500 -0.026 0.000 2.437 46 R HA 0.211 4.551 4.340 -0.000 0.000 0.257 46 R C 1.440 177.727 176.300 -0.021 0.000 0.927 46 R CA 0.142 56.228 56.100 -0.025 0.000 1.078 46 R CB 0.694 30.977 30.300 -0.030 0.000 1.161 46 R HN 0.037 nan 8.270 nan 0.000 0.529 47 A N 1.793 124.602 122.820 -0.019 0.000 2.081 47 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 47 A C 1.935 179.512 177.584 -0.012 0.000 1.158 47 A CA 0.803 52.831 52.037 -0.015 0.000 0.724 47 A CB 0.045 19.037 19.000 -0.014 0.000 0.826 47 A HN 0.179 nan 8.150 nan 0.000 0.463 48 K N 0.186 120.579 120.400 -0.012 0.000 2.155 48 K HA 0.252 4.572 4.320 -0.000 0.000 0.203 48 K C 1.756 178.351 176.600 -0.009 0.000 1.052 48 K CA 1.474 57.755 56.287 -0.009 0.000 0.948 48 K CB -0.688 31.807 32.500 -0.009 0.000 0.728 48 K HN 0.155 nan 8.250 nan 0.000 0.448 49 A N 0.836 123.649 122.820 -0.011 0.000 1.940 49 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 49 A C 1.831 179.409 177.584 -0.009 0.000 1.176 49 A CA 1.813 53.843 52.037 -0.011 0.000 0.631 49 A CB -0.665 18.327 19.000 -0.013 0.000 0.814 49 A HN 0.349 nan 8.150 nan 0.000 0.446 50 S N -1.082 114.612 115.700 -0.010 0.000 2.618 50 S HA 0.512 4.982 4.470 -0.000 0.000 0.242 50 S C 0.756 175.352 174.600 -0.007 0.000 0.972 50 S CA 0.369 58.564 58.200 -0.009 0.000 1.004 50 S CB 0.204 63.398 63.200 -0.010 0.000 0.778 50 S HN 0.765 nan 8.310 nan 0.000 0.459 51 A N -0.238 122.578 122.820 -0.006 0.000 2.661 51 A HA 0.422 4.742 4.320 -0.000 0.000 0.278 51 A C 1.032 178.614 177.584 -0.004 0.000 1.090 51 A CA -0.102 51.932 52.037 -0.005 0.000 0.969 51 A CB 0.176 19.174 19.000 -0.005 0.000 1.240 51 A HN 0.334 nan 8.150 nan 0.000 0.578 52 V N -1.092 118.820 119.914 -0.005 0.000 3.565 52 V HA 0.349 4.469 4.120 -0.000 0.000 0.260 52 V C 0.172 176.264 176.094 -0.004 0.000 1.231 52 V CA 1.165 63.463 62.300 -0.004 0.000 1.100 52 V CB 0.056 31.876 31.823 -0.005 0.000 0.807 52 V HN 0.332 nan 8.190 nan 0.000 0.454 53 K N 0.000 120.398 120.400 -0.004 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 53 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543