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 3pyr_1_3 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREV 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.852 176.870 -0.030 0.000 1.165 9 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 9 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 10 L N 5.054 126.256 121.223 -0.034 0.000 2.361 10 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 10 L C -0.219 176.619 176.870 -0.054 0.000 1.113 10 L CA 0.229 55.043 54.840 -0.043 0.000 0.849 10 L CB 1.055 43.087 42.059 -0.044 0.000 1.155 10 L HN 0.465 nan 8.230 nan 0.000 0.452 11 L N 4.876 126.064 121.223 -0.058 0.000 2.330 11 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 11 L C -0.281 176.536 176.870 -0.089 0.000 1.013 11 L CA -0.405 54.394 54.840 -0.068 0.000 0.816 11 L CB 2.150 44.176 42.059 -0.055 0.000 1.287 11 L HN 0.658 nan 8.230 nan 0.000 0.435 12 E N 2.968 123.104 120.200 -0.108 0.000 2.281 12 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 12 E C -1.480 175.063 176.600 -0.094 0.000 0.893 12 E CA -0.512 55.804 56.400 -0.139 0.000 0.798 12 E CB 0.899 30.445 29.700 -0.256 0.000 1.245 12 E HN 0.408 nan 8.360 nan 0.000 0.410 13 C N 2.349 121.626 119.300 -0.037 0.000 2.452 13 C HA 0.589 5.049 4.460 -0.000 0.000 0.379 13 C C 0.862 175.998 174.990 0.242 0.000 1.275 13 C CA -0.041 59.010 59.018 0.055 0.000 2.056 13 C CB 0.821 28.553 27.740 -0.014 0.000 2.506 13 C HN 0.793 nan 8.230 nan 0.000 0.560 14 T N 1.412 116.105 114.554 0.231 0.000 2.952 14 T HA 0.361 4.711 4.350 -0.000 0.000 0.286 14 T C -0.553 174.098 174.700 -0.081 0.000 1.024 14 T CA -0.327 61.919 62.100 0.243 0.000 1.029 14 T CB 1.111 70.109 68.868 0.217 0.000 1.094 14 T HN 0.847 nan 8.240 nan 0.000 0.515 15 E N 0.736 120.794 120.200 -0.236 0.000 2.222 15 E HA 0.408 4.758 4.350 -0.000 0.000 0.272 15 E C -0.810 175.630 176.600 -0.267 0.000 0.982 15 E CA -0.856 55.200 56.400 -0.573 0.000 0.842 15 E CB 0.885 30.389 29.700 -0.328 0.000 1.144 15 E HN 0.672 nan 8.360 nan 0.000 0.397 16 C N 4.362 123.518 119.300 -0.240 0.000 2.585 16 C HA 0.166 4.626 4.460 -0.000 0.000 0.406 16 C C 0.521 175.471 174.990 -0.067 0.000 1.312 16 C CA -0.325 58.629 59.018 -0.106 0.000 1.924 16 C CB -0.209 27.491 27.740 -0.067 0.000 2.578 16 C HN 0.865 nan 8.230 nan 0.000 0.580 17 K N 1.474 121.848 120.400 -0.044 0.000 3.048 17 K HA -0.185 4.135 4.320 -0.000 0.000 0.274 17 K C 0.137 176.717 176.600 -0.032 0.000 1.098 17 K CA 1.246 57.516 56.287 -0.029 0.000 0.807 17 K CB -0.891 31.599 32.500 -0.017 0.000 1.217 17 K HN 0.858 nan 8.250 nan 0.000 0.477 18 R N -0.664 119.806 120.500 -0.050 0.000 2.870 18 R HA 0.396 4.736 4.340 -0.000 0.000 0.262 18 R C -0.344 175.907 176.300 -0.081 0.000 1.112 18 R CA -0.960 55.109 56.100 -0.051 0.000 0.976 18 R CB 1.131 31.410 30.300 -0.035 0.000 1.261 18 R HN 0.118 nan 8.270 nan 0.000 0.453 19 R N 1.282 121.721 120.500 -0.101 0.000 2.651 19 R HA 0.393 4.733 4.340 -0.000 0.000 0.282 19 R C -0.850 175.284 176.300 -0.277 0.000 1.565 19 R CA -0.625 55.359 56.100 -0.194 0.000 1.661 19 R CB 0.442 30.653 30.300 -0.148 0.000 1.189 19 R HN 0.380 nan 8.270 nan 0.000 0.621 20 N N 2.047 120.578 118.700 -0.282 0.000 2.260 20 N HA 0.310 5.050 4.740 -0.000 0.000 0.293 20 N C -1.338 174.096 175.510 -0.127 0.000 1.058 20 N CA -0.344 52.592 53.050 -0.191 0.000 0.824 20 N CB 1.995 40.518 38.487 0.060 0.000 1.551 20 N HN 0.313 nan 8.380 nan 0.000 0.475 21 Y N 0.497 120.848 120.300 0.084 0.000 2.654 21 Y HA 0.801 5.351 4.550 -0.000 0.000 0.327 21 Y C 0.339 176.241 175.900 0.003 0.000 1.122 21 Y CA -1.116 57.013 58.100 0.047 0.000 1.227 21 Y CB 1.975 40.442 38.460 0.012 0.000 1.370 21 Y HN 0.623 nan 8.280 nan 0.000 0.528 22 A N 0.156 123.046 122.820 0.117 0.000 2.594 22 A HA 0.469 4.789 4.320 -0.000 0.000 0.296 22 A C -0.834 176.686 177.584 -0.106 0.000 1.061 22 A CA -0.812 51.174 52.037 -0.085 0.000 0.689 22 A CB 0.527 19.259 19.000 -0.447 0.000 1.280 22 A HN 0.663 nan 8.150 nan 0.000 0.406 23 T N 0.257 114.755 114.554 -0.093 0.000 2.916 23 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 23 T C -0.172 174.466 174.700 -0.103 0.000 1.025 23 T CA 0.081 62.136 62.100 -0.076 0.000 1.142 23 T CB 0.731 69.573 68.868 -0.043 0.000 0.947 23 T HN 0.654 nan 8.240 nan 0.000 0.544 24 E N 1.194 121.344 120.200 -0.084 0.000 2.449 24 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 24 E C -1.302 175.264 176.600 -0.056 0.000 1.059 24 E CA -0.883 55.469 56.400 -0.079 0.000 0.854 24 E CB 2.417 32.060 29.700 -0.096 0.000 1.465 24 E HN 0.755 nan 8.360 nan 0.000 0.462 25 K N 1.935 122.307 120.400 -0.046 0.000 2.729 25 K HA 0.287 4.607 4.320 -0.000 0.000 0.269 25 K C -1.115 175.467 176.600 -0.030 0.000 1.065 25 K CA -0.396 55.869 56.287 -0.036 0.000 1.000 25 K CB 0.853 33.336 32.500 -0.028 0.000 1.283 25 K HN 0.370 nan 8.250 nan 0.000 0.491 26 N N 1.831 120.513 118.700 -0.030 0.000 2.364 26 N HA 0.305 5.045 4.740 -0.000 0.000 0.264 26 N C -1.137 174.362 175.510 -0.019 0.000 1.263 26 N CA -0.117 52.919 53.050 -0.023 0.000 0.959 26 N CB 0.739 39.211 38.487 -0.024 0.000 1.204 26 N HN 0.338 nan 8.380 nan 0.000 0.550 27 K N 1.297 121.688 120.400 -0.015 0.000 2.221 27 K HA 0.278 4.598 4.320 -0.000 0.000 0.258 27 K C 0.458 177.051 176.600 -0.012 0.000 0.944 27 K CA -0.588 55.692 56.287 -0.012 0.000 0.823 27 K CB 1.882 34.377 32.500 -0.009 0.000 1.113 27 K HN 0.500 nan 8.250 nan 0.000 0.431 28 R N 2.235 122.728 120.500 -0.011 0.000 2.234 28 R HA -0.093 4.247 4.340 -0.000 0.000 0.209 28 R C 1.579 177.874 176.300 -0.009 0.000 1.077 28 R CA 2.269 58.362 56.100 -0.011 0.000 0.866 28 R CB -0.625 29.669 30.300 -0.011 0.000 0.764 28 R HN 0.842 nan 8.270 nan 0.000 0.459 29 N N -1.186 117.509 118.700 -0.007 0.000 2.300 29 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 29 N C -0.544 174.963 175.510 -0.005 0.000 1.016 29 N CA 0.583 53.629 53.050 -0.006 0.000 0.876 29 N CB 0.089 38.573 38.487 -0.005 0.000 0.979 29 N HN 0.297 nan 8.380 nan 0.000 0.432 30 T N 2.914 117.465 114.554 -0.005 0.000 2.939 30 T HA 0.011 4.361 4.350 -0.000 0.000 0.312 30 T C -2.446 172.252 174.700 -0.003 0.000 1.064 30 T CA -0.660 61.438 62.100 -0.004 0.000 1.136 30 T CB 0.745 69.610 68.868 -0.005 0.000 1.035 30 T HN 0.149 nan 8.240 nan 0.000 0.538 31 P HA 0.056 nan 4.420 nan 0.000 0.237 31 P C -0.341 176.959 177.300 -0.001 0.000 1.149 31 P CA 0.573 63.673 63.100 -0.001 0.000 1.254 31 P CB -0.160 31.541 31.700 0.000 0.000 1.382 32 N N 2.878 121.577 118.700 -0.002 0.000 3.507 32 N HA 0.024 4.764 4.740 -0.000 0.000 0.212 32 N C 0.253 175.761 175.510 -0.004 0.000 1.340 32 N CA -0.357 52.692 53.050 -0.002 0.000 0.844 32 N CB 0.934 39.419 38.487 -0.004 0.000 1.647 32 N HN -0.035 nan 8.380 nan 0.000 0.694 33 K N -0.002 120.396 120.400 -0.002 0.000 2.286 33 K HA 0.315 4.635 4.320 -0.000 0.000 0.203 33 K C 0.919 177.517 176.600 -0.003 0.000 1.078 33 K CA 0.784 57.070 56.287 -0.003 0.000 0.957 33 K CB 0.455 32.955 32.500 -0.002 0.000 1.018 33 K HN 0.494 nan 8.250 nan 0.000 0.484 34 L N -0.032 121.191 121.223 0.000 0.000 2.286 34 L HA 0.656 4.996 4.340 -0.000 0.000 0.265 34 L C -0.672 176.201 176.870 0.005 0.000 1.012 34 L CA -0.679 54.163 54.840 0.003 0.000 0.818 34 L CB 1.008 43.071 42.059 0.006 0.000 1.337 34 L HN -0.086 nan 8.230 nan 0.000 0.438 35 E N 1.293 121.498 120.200 0.009 0.000 2.460 35 E HA 0.395 4.745 4.350 -0.000 0.000 0.249 35 E C -0.501 176.116 176.600 0.028 0.000 0.962 35 E CA -0.307 56.101 56.400 0.012 0.000 0.787 35 E CB 0.520 30.221 29.700 0.001 0.000 1.341 35 E HN 0.708 nan 8.360 nan 0.000 0.407 36 L N 1.109 122.353 121.223 0.035 0.000 2.984 36 L HA 0.643 4.983 4.340 -0.000 0.000 0.246 36 L C 0.085 176.996 176.870 0.067 0.000 1.268 36 L CA -0.911 53.959 54.840 0.049 0.000 1.054 36 L CB 0.127 42.210 42.059 0.040 0.000 1.393 36 L HN 0.043 nan 8.230 nan 0.000 0.532 37 R N 1.980 122.522 120.500 0.070 0.000 2.490 37 R HA 0.290 4.630 4.340 -0.000 0.000 0.280 37 R C 0.146 176.528 176.300 0.137 0.000 1.077 37 R CA -0.140 56.011 56.100 0.086 0.000 1.065 37 R CB 0.710 31.047 30.300 0.062 0.000 1.003 37 R HN 0.259 nan 8.270 nan 0.000 0.470 38 K N 1.509 122.003 120.400 0.156 0.000 2.180 38 K HA 0.134 4.454 4.320 -0.000 0.000 0.251 38 K C -0.940 175.798 176.600 0.231 0.000 1.014 38 K CA 0.055 56.467 56.287 0.209 0.000 0.913 38 K CB 0.417 33.046 32.500 0.214 0.000 1.008 38 K HN 0.470 nan 8.250 nan 0.000 0.490 39 Y N -0.084 120.194 120.300 -0.038 0.000 2.871 39 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 39 Y C -1.668 174.001 175.900 -0.385 0.000 1.378 39 Y CA -1.202 56.724 58.100 -0.289 0.000 1.079 39 Y CB 1.413 39.502 38.460 -0.618 0.000 1.441 39 Y HN 0.668 nan 8.280 nan 0.000 0.446 40 C N 5.486 124.327 119.300 -0.765 0.000 2.386 40 C HA 0.727 5.187 4.460 -0.000 0.000 0.318 40 C C -2.655 172.231 174.990 -0.174 0.000 1.128 40 C CA -1.910 56.803 59.018 -0.509 0.000 1.438 40 C CB -0.521 26.843 27.740 -0.626 0.000 1.987 40 C HN 0.556 nan 8.230 nan 0.000 0.426 41 P HA 0.186 nan 4.420 nan 0.000 0.277 41 P C 0.575 178.057 177.300 0.303 0.000 1.276 41 P CA -0.298 62.933 63.100 0.218 0.000 0.788 41 P CB 0.583 32.429 31.700 0.245 0.000 1.114 42 W N -0.374 120.938 121.300 0.020 0.000 2.480 42 W HA 0.011 4.671 4.660 -0.000 0.000 0.299 42 W C 0.005 176.527 176.519 0.006 0.000 1.187 42 W CA -0.072 57.276 57.345 0.004 0.000 1.347 42 W CB 0.074 29.537 29.460 0.005 0.000 1.121 42 W HN 0.091 nan 8.180 nan 0.000 0.533 43 C N 2.881 122.272 119.300 0.152 0.000 2.648 43 C HA 0.216 4.676 4.460 -0.000 0.000 0.419 43 C C 0.775 175.779 174.990 0.025 0.000 1.352 43 C CA -0.133 58.891 59.018 0.010 0.000 1.816 43 C CB -0.586 27.169 27.740 0.025 0.000 2.598 43 C HN 0.460 nan 8.230 nan 0.000 0.598 44 R N 1.434 121.918 120.500 -0.026 0.000 3.772 44 R HA -0.171 4.169 4.340 -0.000 0.000 0.499 44 R C -0.677 175.649 176.300 0.044 0.000 0.241 44 R CA 1.064 57.165 56.100 0.002 0.000 1.562 44 R CB -0.435 29.879 30.300 0.023 0.000 0.987 44 R HN 0.733 nan 8.270 nan 0.000 0.571 45 K N 0.746 121.193 120.400 0.078 0.000 2.543 45 K HA 0.300 4.620 4.320 -0.000 0.000 0.255 45 K C -1.424 175.292 176.600 0.192 0.000 0.934 45 K CA -0.574 55.788 56.287 0.125 0.000 0.810 45 K CB 1.704 34.282 32.500 0.130 0.000 1.315 45 K HN 0.707 nan 8.250 nan 0.000 0.433 46 H N 0.457 119.566 119.070 0.065 0.000 3.481 46 H HA -0.132 4.424 4.556 -0.000 0.000 0.291 46 H C -0.716 174.672 175.328 0.099 0.000 0.790 46 H CA 1.655 57.745 56.048 0.070 0.000 0.877 46 H CB -0.350 29.436 29.762 0.039 0.000 1.460 46 H HN 0.787 nan 8.280 nan 0.000 0.317 47 T N -0.697 113.983 114.554 0.211 0.000 2.932 47 T HA 0.508 4.858 4.350 -0.000 0.000 0.318 47 T C 0.405 175.257 174.700 0.253 0.000 1.265 47 T CA -0.551 61.662 62.100 0.188 0.000 1.036 47 T CB 2.079 71.019 68.868 0.120 0.000 1.209 47 T HN 0.536 nan 8.240 nan 0.000 0.484 48 V N 0.458 120.475 119.914 0.171 0.000 2.788 48 V HA 0.398 4.518 4.120 -0.000 0.000 0.307 48 V C -0.492 175.693 176.094 0.152 0.000 1.069 48 V CA -0.019 62.386 62.300 0.176 0.000 1.173 48 V CB -0.651 31.233 31.823 0.101 0.000 0.925 48 V HN 1.009 nan 8.190 nan 0.000 0.492 49 H N 3.907 123.022 119.070 0.074 0.000 2.587 49 H HA 0.618 5.174 4.556 -0.000 0.000 0.325 49 H C 0.181 175.524 175.328 0.025 0.000 1.012 49 H CA -0.510 55.568 56.048 0.050 0.000 1.213 49 H CB 0.921 30.703 29.762 0.033 0.000 1.431 49 H HN 0.655 nan 8.280 nan 0.000 0.492 50 R N 1.522 122.058 120.500 0.060 0.000 2.546 50 R HA 0.100 4.440 4.340 -0.000 0.000 0.266 50 R C 1.401 177.729 176.300 0.046 0.000 1.086 50 R CA -0.350 55.776 56.100 0.044 0.000 1.160 50 R CB 0.851 31.162 30.300 0.018 0.000 1.138 50 R HN 0.810 nan 8.270 nan 0.000 0.567 51 E N 0.756 120.970 120.200 0.024 0.000 1.997 51 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 51 E C -0.041 176.561 176.600 0.004 0.000 0.990 51 E CA 1.014 57.419 56.400 0.007 0.000 0.845 51 E CB -0.027 29.670 29.700 -0.005 0.000 0.795 51 E HN 0.232 nan 8.360 nan 0.000 0.479 52 V N 0.000 119.914 119.914 -0.000 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.299 62.300 -0.002 0.000 0.000 52 V CB 0.000 31.839 31.823 0.027 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000