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 3pyo_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 5.047 126.249 121.223 -0.035 0.000 2.361 10 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 10 L C -0.219 176.618 176.870 -0.054 0.000 1.113 10 L CA 0.228 55.042 54.840 -0.043 0.000 0.849 10 L CB 1.052 43.085 42.059 -0.045 0.000 1.155 10 L HN 0.464 nan 8.230 nan 0.000 0.452 11 L N 4.866 126.054 121.223 -0.058 0.000 2.330 11 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 11 L C -0.282 176.534 176.870 -0.089 0.000 1.013 11 L CA -0.406 54.393 54.840 -0.068 0.000 0.816 11 L CB 2.153 44.179 42.059 -0.055 0.000 1.287 11 L HN 0.657 nan 8.230 nan 0.000 0.435 12 E N 2.951 123.086 120.200 -0.108 0.000 2.281 12 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 12 E C -1.481 175.062 176.600 -0.094 0.000 0.893 12 E CA -0.512 55.805 56.400 -0.139 0.000 0.798 12 E CB 0.895 30.442 29.700 -0.256 0.000 1.245 12 E HN 0.407 nan 8.360 nan 0.000 0.410 13 C N 2.348 121.625 119.300 -0.038 0.000 2.452 13 C HA 0.589 5.049 4.460 -0.000 0.000 0.379 13 C C 0.863 175.998 174.990 0.242 0.000 1.275 13 C CA -0.040 59.011 59.018 0.055 0.000 2.056 13 C CB 0.822 28.554 27.740 -0.013 0.000 2.506 13 C HN 0.793 nan 8.230 nan 0.000 0.560 14 T N 1.416 116.108 114.554 0.230 0.000 2.952 14 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 14 T C -0.550 174.101 174.700 -0.081 0.000 1.024 14 T CA -0.327 61.919 62.100 0.243 0.000 1.029 14 T CB 1.108 70.106 68.868 0.217 0.000 1.094 14 T HN 0.847 nan 8.240 nan 0.000 0.515 15 E N 0.739 120.798 120.200 -0.235 0.000 2.222 15 E HA 0.406 4.756 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 55.201 56.400 -0.571 0.000 0.842 15 E CB 0.881 30.385 29.700 -0.326 0.000 1.144 15 E HN 0.672 nan 8.360 nan 0.000 0.397 16 C N 4.376 123.533 119.300 -0.239 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 -0.327 58.627 59.018 -0.106 0.000 1.924 16 C CB -0.216 27.484 27.740 -0.067 0.000 2.578 16 C HN 0.864 nan 8.230 nan 0.000 0.580 17 K N 1.473 121.847 120.400 -0.044 0.000 3.048 17 K HA -0.185 4.135 4.320 -0.000 0.000 0.274 17 K C 0.137 176.718 176.600 -0.032 0.000 1.098 17 K CA 1.245 57.515 56.287 -0.029 0.000 0.807 17 K CB -0.893 31.597 32.500 -0.017 0.000 1.217 17 K HN 0.858 nan 8.250 nan 0.000 0.477 18 R N -0.659 119.811 120.500 -0.050 0.000 2.870 18 R HA 0.397 4.737 4.340 -0.000 0.000 0.262 18 R C -0.342 175.909 176.300 -0.082 0.000 1.112 18 R CA -0.961 55.109 56.100 -0.051 0.000 0.976 18 R CB 1.133 31.412 30.300 -0.035 0.000 1.261 18 R HN 0.117 nan 8.270 nan 0.000 0.453 19 R N 1.281 121.720 120.500 -0.101 0.000 2.651 19 R HA 0.393 4.733 4.340 -0.000 0.000 0.282 19 R C -0.852 175.281 176.300 -0.277 0.000 1.565 19 R CA -0.625 55.359 56.100 -0.194 0.000 1.661 19 R CB 0.443 30.654 30.300 -0.148 0.000 1.189 19 R HN 0.380 nan 8.270 nan 0.000 0.621 20 N N 2.049 120.579 118.700 -0.283 0.000 2.260 20 N HA 0.310 5.050 4.740 -0.000 0.000 0.293 20 N C -1.339 174.095 175.510 -0.126 0.000 1.058 20 N CA -0.343 52.593 53.050 -0.190 0.000 0.824 20 N CB 1.998 40.521 38.487 0.060 0.000 1.551 20 N HN 0.313 nan 8.380 nan 0.000 0.475 21 Y N 0.495 120.846 120.300 0.084 0.000 2.654 21 Y HA 0.801 5.351 4.550 -0.000 0.000 0.327 21 Y C 0.337 176.239 175.900 0.003 0.000 1.122 21 Y CA -1.116 57.012 58.100 0.047 0.000 1.227 21 Y CB 1.979 40.446 38.460 0.012 0.000 1.370 21 Y HN 0.623 nan 8.280 nan 0.000 0.528 22 A N 0.158 123.048 122.820 0.117 0.000 2.594 22 A HA 0.470 4.790 4.320 -0.000 0.000 0.296 22 A C -0.835 176.685 177.584 -0.107 0.000 1.061 22 A CA -0.813 51.173 52.037 -0.085 0.000 0.689 22 A CB 0.531 19.263 19.000 -0.448 0.000 1.280 22 A HN 0.662 nan 8.150 nan 0.000 0.406 23 T N 0.251 114.749 114.554 -0.094 0.000 2.916 23 T HA 0.607 4.957 4.350 -0.000 0.000 0.303 23 T C -0.173 174.465 174.700 -0.103 0.000 1.025 23 T CA 0.075 62.129 62.100 -0.076 0.000 1.142 23 T CB 0.741 69.583 68.868 -0.043 0.000 0.947 23 T HN 0.655 nan 8.240 nan 0.000 0.544 24 E N 1.176 121.325 120.200 -0.084 0.000 2.449 24 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 24 E C -1.305 175.261 176.600 -0.056 0.000 1.059 24 E CA -0.882 55.470 56.400 -0.079 0.000 0.854 24 E CB 2.417 32.059 29.700 -0.096 0.000 1.465 24 E HN 0.755 nan 8.360 nan 0.000 0.462 25 K N 1.934 122.306 120.400 -0.046 0.000 2.729 25 K HA 0.287 4.607 4.320 -0.000 0.000 0.269 25 K C -1.119 175.463 176.600 -0.030 0.000 1.065 25 K CA -0.396 55.870 56.287 -0.036 0.000 1.000 25 K CB 0.855 33.338 32.500 -0.029 0.000 1.283 25 K HN 0.371 nan 8.250 nan 0.000 0.491 26 N N 1.832 120.514 118.700 -0.030 0.000 2.364 26 N HA 0.308 5.048 4.740 -0.000 0.000 0.264 26 N C -1.139 174.360 175.510 -0.019 0.000 1.263 26 N CA -0.121 52.916 53.050 -0.023 0.000 0.959 26 N CB 0.741 39.213 38.487 -0.024 0.000 1.204 26 N HN 0.338 nan 8.380 nan 0.000 0.550 27 K N 1.289 121.681 120.400 -0.015 0.000 2.221 27 K HA 0.279 4.599 4.320 -0.000 0.000 0.258 27 K C 0.457 177.050 176.600 -0.012 0.000 0.944 27 K CA -0.588 55.692 56.287 -0.012 0.000 0.823 27 K CB 1.886 34.380 32.500 -0.009 0.000 1.113 27 K HN 0.500 nan 8.250 nan 0.000 0.431 28 R N 2.227 122.720 120.500 -0.012 0.000 2.234 28 R HA -0.091 4.249 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 2.265 58.358 56.100 -0.011 0.000 0.866 28 R CB -0.623 29.671 30.300 -0.011 0.000 0.764 28 R HN 0.841 nan 8.270 nan 0.000 0.459 29 N N -1.184 117.511 118.700 -0.007 0.000 2.300 29 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 29 N C -0.545 174.963 175.510 -0.005 0.000 1.016 29 N CA 0.578 53.625 53.050 -0.006 0.000 0.876 29 N CB 0.091 38.575 38.487 -0.005 0.000 0.979 29 N HN 0.296 nan 8.380 nan 0.000 0.432 30 T N 2.913 117.464 114.554 -0.005 0.000 2.939 30 T HA 0.012 4.362 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 -0.661 61.436 62.100 -0.004 0.000 1.136 30 T CB 0.745 69.611 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 0.576 63.675 63.100 -0.001 0.000 1.254 31 P CB -0.161 31.539 31.700 0.000 0.000 1.382 32 N N 2.875 121.574 118.700 -0.002 0.000 3.507 32 N HA 0.024 4.764 4.740 -0.000 0.000 0.212 32 N C 0.252 175.760 175.510 -0.004 0.000 1.340 32 N CA -0.356 52.693 53.050 -0.002 0.000 0.844 32 N CB 0.928 39.413 38.487 -0.004 0.000 1.647 32 N HN -0.035 nan 8.380 nan 0.000 0.694 33 K N -0.005 120.393 120.400 -0.002 0.000 2.286 33 K HA 0.315 4.635 4.320 -0.000 0.000 0.203 33 K C 0.918 177.516 176.600 -0.003 0.000 1.078 33 K CA 0.782 57.067 56.287 -0.003 0.000 0.957 33 K CB 0.456 32.955 32.500 -0.002 0.000 1.018 33 K HN 0.493 nan 8.250 nan 0.000 0.484 34 L N -0.019 121.204 121.223 0.000 0.000 2.286 34 L HA 0.654 4.994 4.340 -0.000 0.000 0.265 34 L C -0.668 176.205 176.870 0.005 0.000 1.012 34 L CA -0.676 54.165 54.840 0.003 0.000 0.818 34 L CB 1.005 43.068 42.059 0.006 0.000 1.337 34 L HN -0.085 nan 8.230 nan 0.000 0.438 35 E N 1.302 121.507 120.200 0.009 0.000 2.460 35 E HA 0.395 4.745 4.350 -0.000 0.000 0.249 35 E C -0.492 176.125 176.600 0.028 0.000 0.962 35 E CA -0.307 56.100 56.400 0.013 0.000 0.787 35 E CB 0.516 30.216 29.700 0.001 0.000 1.341 35 E HN 0.707 nan 8.360 nan 0.000 0.407 36 L N 1.106 122.350 121.223 0.035 0.000 2.984 36 L HA 0.643 4.983 4.340 -0.000 0.000 0.246 36 L C 0.085 176.995 176.870 0.068 0.000 1.268 36 L CA -0.909 53.960 54.840 0.049 0.000 1.054 36 L CB 0.126 42.209 42.059 0.040 0.000 1.393 36 L HN 0.043 nan 8.230 nan 0.000 0.532 37 R N 1.985 122.526 120.500 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 -0.141 56.011 56.100 0.086 0.000 1.065 37 R CB 0.713 31.050 30.300 0.062 0.000 1.003 37 R HN 0.259 nan 8.270 nan 0.000 0.470 38 K N 1.522 122.015 120.400 0.156 0.000 2.180 38 K HA 0.131 4.451 4.320 -0.000 0.000 0.251 38 K C -0.939 175.799 176.600 0.230 0.000 1.014 38 K CA 0.061 56.473 56.287 0.209 0.000 0.913 38 K CB 0.416 33.044 32.500 0.213 0.000 1.008 38 K HN 0.470 nan 8.250 nan 0.000 0.490 39 Y N -0.073 120.204 120.300 -0.039 0.000 2.871 39 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 39 Y C -1.664 174.003 175.900 -0.388 0.000 1.378 39 Y CA -1.203 56.723 58.100 -0.291 0.000 1.079 39 Y CB 1.415 39.503 38.460 -0.620 0.000 1.441 39 Y HN 0.668 nan 8.280 nan 0.000 0.446 40 C N 5.493 124.332 119.300 -0.769 0.000 2.386 40 C HA 0.727 5.187 4.460 -0.000 0.000 0.318 40 C C -2.654 172.232 174.990 -0.175 0.000 1.128 40 C CA -1.911 56.800 59.018 -0.511 0.000 1.438 40 C CB -0.521 26.843 27.740 -0.626 0.000 1.987 40 C HN 0.557 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 -0.299 62.932 63.100 0.218 0.000 0.788 41 P CB 0.582 32.429 31.700 0.245 0.000 1.114 42 W N -0.384 120.928 121.300 0.020 0.000 2.480 42 W HA 0.012 4.672 4.660 -0.000 0.000 0.299 42 W C 0.002 176.525 176.519 0.006 0.000 1.187 42 W CA -0.072 57.275 57.345 0.004 0.000 1.347 42 W CB 0.075 29.538 29.460 0.006 0.000 1.121 42 W HN 0.090 nan 8.180 nan 0.000 0.533 43 C N 2.888 122.279 119.300 0.151 0.000 2.648 43 C HA 0.218 4.678 4.460 -0.000 0.000 0.419 43 C C 0.772 175.777 174.990 0.024 0.000 1.352 43 C CA -0.131 58.893 59.018 0.010 0.000 1.816 43 C CB -0.591 27.164 27.740 0.025 0.000 2.598 43 C HN 0.460 nan 8.230 nan 0.000 0.598 44 R N 1.435 121.919 120.500 -0.026 0.000 3.772 44 R HA -0.170 4.170 4.340 -0.000 0.000 0.499 44 R C -0.682 175.644 176.300 0.043 0.000 0.241 44 R CA 1.062 57.163 56.100 0.002 0.000 1.562 44 R CB -0.437 29.877 30.300 0.023 0.000 0.987 44 R HN 0.733 nan 8.270 nan 0.000 0.571 45 K N 0.751 121.198 120.400 0.078 0.000 2.543 45 K HA 0.300 4.620 4.320 -0.000 0.000 0.255 45 K C -1.425 175.291 176.600 0.192 0.000 0.934 45 K CA -0.572 55.790 56.287 0.125 0.000 0.810 45 K CB 1.702 34.280 32.500 0.129 0.000 1.315 45 K HN 0.707 nan 8.250 nan 0.000 0.433 46 H N 0.458 119.567 119.070 0.065 0.000 3.481 46 H HA -0.131 4.425 4.556 -0.000 0.000 0.291 46 H C -0.717 174.670 175.328 0.099 0.000 0.790 46 H CA 1.652 57.742 56.048 0.070 0.000 0.877 46 H CB -0.351 29.435 29.762 0.039 0.000 1.460 46 H HN 0.786 nan 8.280 nan 0.000 0.317 47 T N -0.700 113.980 114.554 0.210 0.000 2.932 47 T HA 0.508 4.858 4.350 -0.000 0.000 0.318 47 T C 0.412 175.263 174.700 0.252 0.000 1.265 47 T CA -0.551 61.662 62.100 0.188 0.000 1.036 47 T CB 2.087 71.027 68.868 0.120 0.000 1.209 47 T HN 0.537 nan 8.240 nan 0.000 0.484 48 V N 0.465 120.482 119.914 0.171 0.000 2.788 48 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 48 V C -0.495 175.690 176.094 0.151 0.000 1.069 48 V CA -0.015 62.391 62.300 0.176 0.000 1.173 48 V CB -0.657 31.226 31.823 0.101 0.000 0.925 48 V HN 1.008 nan 8.190 nan 0.000 0.492 49 H N 3.929 123.044 119.070 0.074 0.000 2.587 49 H HA 0.617 5.173 4.556 -0.000 0.000 0.325 49 H C 0.182 175.526 175.328 0.026 0.000 1.012 49 H CA -0.510 55.568 56.048 0.050 0.000 1.213 49 H CB 0.915 30.697 29.762 0.034 0.000 1.431 49 H HN 0.655 nan 8.280 nan 0.000 0.492 50 R N 1.523 122.059 120.500 0.060 0.000 2.583 50 R HA 0.100 4.440 4.340 -0.000 0.000 0.268 50 R C 1.401 177.729 176.300 0.045 0.000 1.101 50 R CA -0.350 55.776 56.100 0.044 0.000 1.180 50 R CB 0.852 31.163 30.300 0.018 0.000 1.128 50 R HN 0.810 nan 8.270 nan 0.000 0.568 51 E N 0.757 120.971 120.200 0.024 0.000 1.997 51 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 51 E C -0.042 176.560 176.600 0.004 0.000 0.990 51 E CA 1.012 57.416 56.400 0.007 0.000 0.845 51 E CB -0.026 29.671 29.700 -0.005 0.000 0.795 51 E HN 0.231 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