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 3knm_1_6 DATA FIRST_RESID 6 DATA SEQUENCE RIKLLLECTE CKRRNYATEK NKRNTPNKLE LRKYCPWCRK HTVHREVK 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.299 176.300 -0.001 0.000 0.893 6 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 7 I N 0.853 121.422 120.570 -0.001 0.000 2.927 7 I HA 0.342 4.512 4.170 0.000 0.000 0.268 7 I C 1.250 177.367 176.117 0.001 0.000 1.153 7 I CA 0.474 61.774 61.300 0.000 0.000 1.459 7 I CB -0.351 37.649 38.000 0.000 0.000 1.149 7 I HN 0.300 nan 8.210 nan 0.000 0.443 8 K N 2.435 122.835 120.400 -0.000 0.000 2.349 8 K HA 0.472 4.792 4.320 0.000 0.000 0.288 8 K C -0.786 175.813 176.600 -0.001 0.000 1.058 8 K CA -0.008 56.279 56.287 -0.000 0.000 0.953 8 K CB 0.014 32.513 32.500 -0.002 0.000 0.997 8 K HN 0.163 nan 8.250 nan 0.000 0.477 9 L N 2.125 123.349 121.223 0.001 0.000 2.309 9 L HA 0.457 4.797 4.340 0.000 0.000 0.282 9 L C -0.307 176.562 176.870 -0.002 0.000 1.036 9 L CA -1.026 53.814 54.840 -0.000 0.000 0.806 9 L CB 1.768 43.828 42.059 0.003 0.000 1.220 9 L HN 0.652 nan 8.230 nan 0.000 0.429 10 L N 5.762 126.981 121.223 -0.007 0.000 2.283 10 L HA 0.487 4.827 4.340 0.000 0.000 0.287 10 L C -0.457 176.405 176.870 -0.014 0.000 1.073 10 L CA 0.078 54.911 54.840 -0.011 0.000 0.822 10 L CB 0.428 42.477 42.059 -0.017 0.000 1.186 10 L HN 0.371 nan 8.230 nan 0.000 0.436 11 L N 2.562 123.781 121.223 -0.007 0.000 2.479 11 L HA 0.848 5.188 4.340 0.000 0.000 0.255 11 L C -1.090 175.785 176.870 0.010 0.000 1.026 11 L CA -0.634 54.203 54.840 -0.004 0.000 0.842 11 L CB 2.117 44.185 42.059 0.015 0.000 1.444 11 L HN 0.594 nan 8.230 nan 0.000 0.409 12 E N 0.809 121.019 120.200 0.015 0.000 2.408 12 E HA 0.485 4.835 4.350 0.000 0.000 0.275 12 E C -1.287 175.414 176.600 0.168 0.000 0.935 12 E CA -0.397 56.049 56.400 0.078 0.000 0.775 12 E CB 1.653 31.373 29.700 0.033 0.000 1.277 12 E HN 0.828 nan 8.360 nan 0.000 0.455 13 C N 0.482 119.933 119.300 0.252 0.000 2.362 13 C HA 0.807 5.267 4.460 0.000 0.000 0.363 13 C C 0.656 175.738 174.990 0.153 0.000 1.220 13 C CA -0.492 58.667 59.018 0.235 0.000 2.379 13 C CB 1.049 28.973 27.740 0.307 0.000 2.351 13 C HN 0.767 nan 8.230 nan 0.000 0.582 14 T N -0.703 113.781 114.554 -0.118 0.000 2.912 14 T HA 0.241 4.591 4.350 0.000 0.000 0.288 14 T C 0.275 174.504 174.700 -0.785 0.000 1.030 14 T CA -0.314 61.494 62.100 -0.487 0.000 1.020 14 T CB 1.091 69.739 68.868 -0.368 0.000 1.056 14 T HN 0.841 nan 8.240 nan 0.000 0.480 15 E N 1.869 121.619 120.200 -0.750 0.000 2.441 15 E HA 0.029 4.379 4.350 0.000 0.000 0.210 15 E C 0.183 176.690 176.600 -0.155 0.000 1.306 15 E CA -0.279 55.840 56.400 -0.467 0.000 1.307 15 E CB -0.920 28.647 29.700 -0.222 0.000 1.297 15 E HN 0.771 nan 8.360 nan 0.000 0.440 16 C N 2.147 121.365 119.300 -0.137 0.000 1.961 16 C HA -0.221 4.239 4.460 0.000 0.000 0.179 16 C C 0.644 175.612 174.990 -0.037 0.000 1.180 16 C CA 1.428 60.421 59.018 -0.040 0.000 3.021 16 C CB -1.094 26.671 27.740 0.041 0.000 1.815 16 C HN 0.772 nan 8.230 nan 0.000 0.213 17 K N 2.205 122.568 120.400 -0.061 0.000 2.758 17 K HA -0.098 4.222 4.320 0.000 0.000 0.193 17 K C 0.038 176.594 176.600 -0.074 0.000 1.338 17 K CA 1.280 57.538 56.287 -0.049 0.000 0.625 17 K CB -1.291 31.194 32.500 -0.026 0.000 2.545 17 K HN 1.263 nan 8.250 nan 0.000 0.592 18 R N -1.617 118.811 120.500 -0.120 0.000 3.469 18 R HA 0.143 4.483 4.340 0.000 0.000 0.266 18 R C -0.105 176.043 176.300 -0.253 0.000 0.896 18 R CA -0.083 55.930 56.100 -0.145 0.000 0.778 18 R CB 0.142 30.373 30.300 -0.114 0.000 1.659 18 R HN -0.061 nan 8.270 nan 0.000 0.457 19 R N 1.736 122.096 120.500 -0.233 0.000 0.717 19 R HA 0.099 4.439 4.340 0.000 0.000 0.053 19 R C 0.578 176.561 176.300 -0.529 0.000 0.433 19 R CA 0.723 56.642 56.100 -0.302 0.000 2.142 19 R CB -1.283 28.938 30.300 -0.131 0.000 0.472 19 R HN 0.875 nan 8.270 nan 0.000 0.803 20 N N -1.414 117.104 118.700 -0.302 0.000 6.111 20 N HA -0.322 4.418 4.740 0.000 0.000 0.392 20 N C -1.357 173.919 175.510 -0.391 0.000 0.951 20 N CA 1.351 54.266 53.050 -0.226 0.000 2.173 20 N CB -0.054 38.312 38.487 -0.203 0.000 0.679 20 N HN 0.474 nan 8.380 nan 0.000 0.604 21 Y N -2.455 117.803 120.300 -0.071 0.000 2.717 21 Y HA 0.458 5.008 4.550 0.000 0.000 0.345 21 Y C 0.350 176.324 175.900 0.124 0.000 1.187 21 Y CA -0.344 57.738 58.100 -0.029 0.000 1.128 21 Y CB 0.578 39.038 38.460 0.000 0.000 1.360 21 Y HN 0.707 nan 8.280 nan 0.000 0.467 22 A N 0.649 123.727 122.820 0.431 0.000 2.984 22 A HA 0.632 4.952 4.320 0.000 0.000 0.212 22 A C 0.321 178.048 177.584 0.238 0.000 2.164 22 A CA 0.993 53.346 52.037 0.526 0.000 0.982 22 A CB -0.296 19.037 19.000 0.554 0.000 1.352 22 A HN 1.365 nan 8.150 nan 0.000 0.491 23 T N -2.645 111.994 114.554 0.142 0.000 3.805 23 T HA 0.131 4.481 4.350 0.000 0.000 0.159 23 T C -1.076 173.640 174.700 0.027 0.000 0.495 23 T CA -0.129 62.002 62.100 0.052 0.000 0.893 23 T CB -1.203 67.681 68.868 0.027 0.000 1.405 23 T HN 0.463 nan 8.240 nan 0.000 0.523 24 E N 1.391 121.612 120.200 0.034 0.000 2.493 24 E HA 0.772 5.122 4.350 0.000 0.000 0.243 24 E C -0.595 176.012 176.600 0.011 0.000 0.875 24 E CA -0.927 55.485 56.400 0.021 0.000 0.872 24 E CB 1.754 31.479 29.700 0.041 0.000 1.476 24 E HN 0.817 nan 8.360 nan 0.000 0.394 25 K N 1.169 121.576 120.400 0.010 0.000 2.690 25 K HA 0.369 4.689 4.320 0.000 0.000 0.264 25 K C -0.719 175.887 176.600 0.009 0.000 1.040 25 K CA -0.708 55.583 56.287 0.007 0.000 0.946 25 K CB 0.939 33.439 32.500 -0.001 0.000 1.268 25 K HN 0.197 nan 8.250 nan 0.000 0.473 26 N N 2.029 120.736 118.700 0.012 0.000 2.347 26 N HA 0.220 4.960 4.740 0.000 0.000 0.253 26 N C -0.444 175.071 175.510 0.008 0.000 1.274 26 N CA -0.252 52.806 53.050 0.013 0.000 0.941 26 N CB 0.830 39.328 38.487 0.018 0.000 1.200 26 N HN 0.553 nan 8.380 nan 0.000 0.514 27 K N 1.572 121.976 120.400 0.007 0.000 2.934 27 K HA 0.117 4.437 4.320 0.000 0.000 0.210 27 K C 0.779 177.382 176.600 0.005 0.000 1.122 27 K CA -0.320 55.970 56.287 0.005 0.000 1.033 27 K CB 0.071 32.573 32.500 0.003 0.000 0.779 27 K HN 0.639 nan 8.250 nan 0.000 0.459 28 R N 1.209 121.713 120.500 0.007 0.000 2.664 28 R HA -0.449 3.891 4.340 0.000 0.000 0.161 28 R C 1.550 177.854 176.300 0.006 0.000 0.645 28 R CA 3.047 59.151 56.100 0.007 0.000 0.448 28 R CB -1.103 29.200 30.300 0.006 0.000 0.669 28 R HN 0.476 nan 8.270 nan 0.000 0.311 29 N N 0.070 118.773 118.700 0.004 0.000 2.081 29 N HA -0.072 4.668 4.740 0.000 0.000 0.191 29 N C 1.115 176.628 175.510 0.004 0.000 1.053 29 N CA 1.842 54.895 53.050 0.004 0.000 0.846 29 N CB -1.214 37.275 38.487 0.003 0.000 1.032 29 N HN 0.708 nan 8.380 nan 0.000 0.431 30 T N -0.256 114.300 114.554 0.004 0.000 2.663 30 T HA 0.284 4.634 4.350 0.000 0.000 0.325 30 T C -2.310 172.393 174.700 0.005 0.000 1.059 30 T CA -0.915 61.187 62.100 0.004 0.000 1.039 30 T CB -0.485 68.385 68.868 0.003 0.000 0.996 30 T HN 0.243 nan 8.240 nan 0.000 0.539 31 P HA -0.123 nan 4.420 nan 0.000 0.224 31 P C 0.181 177.487 177.300 0.009 0.000 1.015 31 P CA 0.662 63.767 63.100 0.007 0.000 0.910 31 P CB -0.230 31.474 31.700 0.007 0.000 0.849 32 N N 3.733 122.439 118.700 0.010 0.000 2.242 32 N HA -0.036 4.704 4.740 0.000 0.000 0.198 32 N C -0.429 175.090 175.510 0.015 0.000 1.042 32 N CA 0.617 53.674 53.050 0.012 0.000 0.964 32 N CB -0.031 38.463 38.487 0.011 0.000 1.156 32 N HN -0.084 nan 8.380 nan 0.000 0.503 33 K N 1.016 121.425 120.400 0.014 0.000 5.464 33 K HA -0.188 4.132 4.320 0.000 0.000 0.546 33 K C 0.688 177.301 176.600 0.021 0.000 1.400 33 K CA 0.772 57.069 56.287 0.017 0.000 1.316 33 K CB -1.305 31.204 32.500 0.015 0.000 1.861 33 K HN 0.569 nan 8.250 nan 0.000 0.307 34 L N 0.063 121.300 121.223 0.022 0.000 4.015 34 L HA -0.387 3.953 4.340 0.000 0.000 0.053 34 L C 0.612 177.503 176.870 0.034 0.000 3.582 34 L CA 2.224 57.081 54.840 0.028 0.000 1.418 34 L CB -0.502 41.575 42.059 0.029 0.000 3.047 34 L HN 0.929 nan 8.230 nan 0.000 0.726 35 E N -1.292 118.932 120.200 0.040 0.000 4.598 35 E HA 0.384 4.734 4.350 0.000 0.000 0.359 35 E C -1.504 175.134 176.600 0.064 0.000 1.097 35 E CA 0.286 56.715 56.400 0.049 0.000 0.844 35 E CB -0.242 29.490 29.700 0.053 0.000 1.107 35 E HN 0.578 nan 8.360 nan 0.000 0.602 36 L N 1.885 123.147 121.223 0.063 0.000 2.614 36 L HA 0.900 5.240 4.340 0.000 0.000 0.264 36 L C -0.936 175.977 176.870 0.072 0.000 0.940 36 L CA -0.984 53.904 54.840 0.080 0.000 0.903 36 L CB 1.724 43.823 42.059 0.068 0.000 1.306 36 L HN 0.348 nan 8.230 nan 0.000 0.410 37 R N 1.964 122.520 120.500 0.095 0.000 2.950 37 R HA 0.625 4.965 4.340 0.000 0.000 0.253 37 R C -1.118 175.219 176.300 0.062 0.000 1.168 37 R CA -0.945 55.197 56.100 0.071 0.000 1.014 37 R CB 1.618 31.964 30.300 0.077 0.000 1.228 37 R HN 0.625 nan 8.270 nan 0.000 0.487 38 K N 1.291 121.711 120.400 0.034 0.000 2.307 38 K HA 0.352 4.672 4.320 0.000 0.000 0.263 38 K C -1.330 175.321 176.600 0.085 0.000 0.973 38 K CA -0.508 55.776 56.287 -0.004 0.000 0.846 38 K CB 1.476 33.941 32.500 -0.059 0.000 1.100 38 K HN 0.452 nan 8.250 nan 0.000 0.438 39 Y N 1.492 121.661 120.300 -0.218 0.000 2.552 39 Y HA 0.217 4.767 4.550 -0.000 0.000 0.337 39 Y C -0.709 175.011 175.900 -0.299 0.000 1.094 39 Y CA -1.570 56.431 58.100 -0.165 0.000 1.028 39 Y CB 0.529 38.882 38.460 -0.178 0.000 1.321 39 Y HN 0.713 nan 8.280 nan 0.000 0.456 40 C N 8.473 127.600 119.300 -0.288 0.000 2.703 40 C HA 0.464 4.924 4.460 0.000 0.000 0.411 40 C C -1.684 173.025 174.990 -0.467 0.000 1.290 40 C CA -0.496 58.230 59.018 -0.486 0.000 2.054 40 C CB 0.296 27.718 27.740 -0.530 0.000 2.732 40 C HN 0.856 nan 8.230 nan 0.000 0.650 41 P HA 0.239 nan 4.420 nan 0.000 0.224 41 P C 0.417 177.791 177.300 0.123 0.000 1.161 41 P CA 0.752 63.810 63.100 -0.069 0.000 0.760 41 P CB 0.508 32.223 31.700 0.026 0.000 1.353 42 W N -2.486 118.773 121.300 -0.069 0.000 0.450 42 W HA 0.053 4.713 4.660 -0.000 0.000 0.130 42 W C -0.892 175.604 176.519 -0.039 0.000 0.585 42 W CA -0.535 56.785 57.345 -0.041 0.000 0.166 42 W CB -0.431 29.015 29.460 -0.025 0.000 0.645 42 W HN -0.021 nan 8.180 nan 0.000 0.310 43 C N 4.220 123.614 119.300 0.157 0.000 2.503 43 C HA 0.550 5.010 4.460 0.000 0.000 0.356 43 C C 0.921 175.938 174.990 0.044 0.000 1.168 43 C CA 0.190 59.234 59.018 0.044 0.000 1.655 43 C CB -1.442 26.305 27.740 0.013 0.000 1.660 43 C HN 0.370 nan 8.230 nan 0.000 0.484 44 R N 1.704 122.231 120.500 0.045 0.000 4.122 44 R HA -0.070 4.270 4.340 0.000 0.000 0.238 44 R C -1.005 175.355 176.300 0.101 0.000 0.241 44 R CA 0.714 56.843 56.100 0.048 0.000 0.858 44 R CB -1.064 29.255 30.300 0.030 0.000 1.064 44 R HN 0.553 nan 8.270 nan 0.000 0.528 45 K N 0.774 121.225 120.400 0.086 0.000 2.546 45 K HA 0.333 4.653 4.320 0.000 0.000 0.264 45 K C -1.011 175.656 176.600 0.111 0.000 0.937 45 K CA -0.573 55.769 56.287 0.091 0.000 0.833 45 K CB 1.464 34.025 32.500 0.101 0.000 1.378 45 K HN 0.720 nan 8.250 nan 0.000 0.432 46 H N 0.236 119.312 119.070 0.010 0.000 2.500 46 H HA -0.200 4.356 4.556 0.000 0.000 0.292 46 H C 0.225 175.528 175.328 -0.042 0.000 0.829 46 H CA 1.313 57.341 56.048 -0.033 0.000 0.949 46 H CB -0.044 29.710 29.762 -0.012 0.000 1.563 46 H HN 0.756 nan 8.280 nan 0.000 0.297 47 T N -0.539 114.070 114.554 0.091 0.000 2.735 47 T HA 0.594 4.944 4.350 0.000 0.000 0.262 47 T C 1.307 176.011 174.700 0.007 0.000 0.955 47 T CA -0.174 61.964 62.100 0.064 0.000 1.022 47 T CB 0.929 69.870 68.868 0.121 0.000 1.455 47 T HN 0.111 nan 8.240 nan 0.000 0.583 48 V N 0.286 120.255 119.914 0.093 0.000 2.337 48 V HA 0.310 4.430 4.120 0.000 0.000 0.210 48 V C 0.039 176.254 176.094 0.201 0.000 1.053 48 V CA 0.754 63.110 62.300 0.094 0.000 1.093 48 V CB -1.532 30.349 31.823 0.097 0.000 0.690 48 V HN 1.107 nan 8.190 nan 0.000 0.475 49 H N -1.137 117.947 119.070 0.024 0.000 6.187 49 H HA 0.081 4.637 4.556 0.000 0.000 0.872 49 H C 0.084 175.446 175.328 0.057 0.000 1.974 49 H CA -0.419 55.650 56.048 0.036 0.000 1.433 49 H CB -0.355 29.454 29.762 0.078 0.000 4.647 49 H HN 0.245 nan 8.280 nan 0.000 0.684 50 R N 1.504 122.077 120.500 0.122 0.000 2.138 50 R HA 0.403 4.743 4.340 0.000 0.000 0.129 50 R C 1.277 177.642 176.300 0.109 0.000 1.410 50 R CA 0.013 56.171 56.100 0.097 0.000 1.523 50 R CB 0.014 30.349 30.300 0.058 0.000 1.468 50 R HN 0.765 nan 8.270 nan 0.000 0.550 51 E N -0.394 119.862 120.200 0.093 0.000 2.629 51 E HA 0.147 4.497 4.350 0.000 0.000 0.197 51 E C -0.668 175.992 176.600 0.100 0.000 0.955 51 E CA 0.219 56.674 56.400 0.092 0.000 1.191 51 E CB 0.708 30.447 29.700 0.064 0.000 1.175 51 E HN 0.173 nan 8.360 nan 0.000 0.501 52 V N 0.174 120.146 119.914 0.096 0.000 3.673 52 V HA -0.073 4.047 4.120 0.000 0.000 0.521 52 V C -0.388 175.721 176.094 0.025 0.000 0.682 52 V CA 1.331 63.687 62.300 0.093 0.000 2.075 52 V CB -2.196 29.763 31.823 0.227 0.000 2.486 52 V HN 0.578 nan 8.190 nan 0.000 0.514 53 K N 0.000 120.405 120.400 0.008 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543