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 3ka5_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVKTKRFAI KPXSEEEAVL EXELLGHNFF VFQNGDSNEV NVVYKRKDGN DATA SEQUENCE YGLIEPE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.010 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 I N 1.734 122.310 120.570 0.010 0.000 2.328 2 I HA 0.298 4.471 4.170 0.006 0.000 0.287 2 I C -0.604 175.524 176.117 0.018 0.000 1.012 2 I CA -1.298 60.010 61.300 0.013 0.000 1.195 2 I CB 1.645 39.651 38.000 0.010 0.000 1.350 2 I HN 0.303 nan 8.210 nan 0.000 0.464 3 V N 7.153 127.081 119.914 0.024 0.000 2.427 3 V HA 0.154 4.277 4.120 0.006 0.000 0.268 3 V C 0.426 176.539 176.094 0.033 0.000 1.046 3 V CA -0.590 61.726 62.300 0.028 0.000 0.970 3 V CB 0.324 32.166 31.823 0.032 0.000 1.001 3 V HN 0.632 nan 8.190 nan 0.000 0.476 4 K N 3.890 124.307 120.400 0.029 0.000 2.258 4 K HA 0.573 4.897 4.320 0.006 0.000 0.284 4 K C 0.247 176.869 176.600 0.037 0.000 1.051 4 K CA -0.249 56.056 56.287 0.030 0.000 0.923 4 K CB 1.261 33.773 32.500 0.021 0.000 1.046 4 K HN 0.888 nan 8.250 nan 0.000 0.474 5 T N -0.665 113.917 114.554 0.046 0.000 2.896 5 T HA 0.347 4.700 4.350 0.006 0.000 0.297 5 T C -0.778 173.953 174.700 0.051 0.000 1.108 5 T CA -1.111 61.022 62.100 0.056 0.000 1.004 5 T CB 1.743 70.658 68.868 0.078 0.000 1.159 5 T HN 0.427 nan 8.240 nan 0.000 0.499 6 K N 0.834 121.263 120.400 0.048 0.000 2.118 6 K HA 0.372 4.695 4.320 0.006 0.000 0.267 6 K C 0.381 177.007 176.600 0.044 0.000 0.991 6 K CA -0.918 55.387 56.287 0.029 0.000 0.916 6 K CB 0.997 33.501 32.500 0.007 0.000 1.041 6 K HN 0.704 nan 8.250 nan 0.000 0.455 7 R N 3.238 123.750 120.500 0.020 0.000 2.504 7 R HA -0.121 4.223 4.340 0.006 0.000 0.291 7 R C 0.588 176.900 176.300 0.020 0.000 0.974 7 R CA 0.259 56.366 56.100 0.011 0.000 1.077 7 R CB 0.150 30.433 30.300 -0.029 0.000 0.926 7 R HN 0.708 nan 8.270 nan 0.000 0.407 8 F N 3.680 123.565 119.950 -0.109 0.000 2.113 8 F HA 0.020 4.551 4.527 0.006 0.000 0.297 8 F C 1.169 176.924 175.800 -0.074 0.000 1.103 8 F CA 1.711 59.661 58.000 -0.084 0.000 1.248 8 F CB -0.014 38.930 39.000 -0.093 0.000 0.999 8 F HN 0.658 nan 8.300 nan 0.000 0.475 9 A N 0.911 123.729 122.820 -0.004 0.000 2.666 9 A HA 0.251 4.574 4.320 0.006 0.000 0.301 9 A C 1.233 178.797 177.584 -0.034 0.000 1.470 9 A CA -0.164 51.874 52.037 0.001 0.000 1.159 9 A CB -1.061 17.940 19.000 0.002 0.000 1.116 9 A HN 0.496 nan 8.150 nan 0.000 0.548 10 I N 1.062 121.586 120.570 -0.075 0.000 2.233 10 I HA -0.131 4.043 4.170 0.006 0.000 0.243 10 I C 1.055 177.163 176.117 -0.015 0.000 1.093 10 I CA 1.061 62.325 61.300 -0.061 0.000 1.380 10 I CB -0.065 37.877 38.000 -0.096 0.000 1.067 10 I HN 0.490 nan 8.210 nan 0.000 0.413 11 K N 1.533 121.935 120.400 0.003 0.000 2.218 11 K HA 0.312 4.636 4.320 0.006 0.000 0.276 11 K C -2.082 174.558 176.600 0.068 0.000 1.022 11 K CA -1.588 54.714 56.287 0.025 0.000 0.946 11 K CB 0.281 32.792 32.500 0.018 0.000 1.000 11 K HN -0.117 nan 8.250 nan 0.000 0.468 15 E N 0.840 121.059 120.200 0.031 0.000 2.110 15 E HA -0.176 4.177 4.350 0.006 0.000 0.193 15 E C 1.194 177.678 176.600 -0.194 0.000 0.988 15 E CA 1.672 58.049 56.400 -0.039 0.000 0.804 15 E CB -0.283 29.483 29.700 0.110 0.000 0.745 15 E HN 0.688 nan 8.360 nan 0.000 0.458 16 E N 1.257 121.379 120.200 -0.130 0.000 2.051 16 E HA -0.199 4.155 4.350 0.006 0.000 0.192 16 E C 1.921 178.389 176.600 -0.219 0.000 0.991 16 E CA 1.148 57.455 56.400 -0.155 0.000 0.799 16 E CB -0.122 29.523 29.700 -0.092 0.000 0.748 16 E HN 0.310 nan 8.360 nan 0.000 0.449 17 E N -0.050 120.026 120.200 -0.207 0.000 2.106 17 E HA -0.164 4.189 4.350 0.006 0.000 0.192 17 E C 1.955 178.344 176.600 -0.351 0.000 0.984 17 E CA 0.873 57.139 56.400 -0.223 0.000 0.806 17 E CB -0.078 29.533 29.700 -0.149 0.000 0.750 17 E HN 0.249 nan 8.360 nan 0.000 0.458 18 A N 0.481 123.003 122.820 -0.498 0.000 1.908 18 A HA -0.159 4.165 4.320 0.006 0.000 0.218 18 A C 2.390 179.603 177.584 -0.619 0.000 1.181 18 A CA 1.499 53.124 52.037 -0.687 0.000 0.627 18 A CB -0.710 17.443 19.000 -1.411 0.000 0.818 18 A HN 0.219 nan 8.150 nan 0.000 0.445 19 V N -0.330 119.277 119.914 -0.512 0.000 2.295 19 V HA -0.225 3.898 4.120 0.006 0.000 0.246 19 V C 2.497 178.282 176.094 -0.515 0.000 1.049 19 V CA 1.958 63.918 62.300 -0.567 0.000 1.024 19 V CB -0.773 30.620 31.823 -0.717 0.000 0.648 19 V HN 0.599 nan 8.190 nan 0.000 0.447 20 L N -0.054 120.923 121.223 -0.410 0.000 2.046 20 L HA -0.043 4.300 4.340 0.006 0.000 0.208 20 L C 1.594 178.262 176.870 -0.336 0.000 1.077 20 L CA 1.656 56.313 54.840 -0.304 0.000 0.747 20 L CB -0.657 41.269 42.059 -0.222 0.000 0.896 20 L HN 0.290 nan 8.230 nan 0.000 0.432 24 L N 1.431 122.582 121.223 -0.119 0.000 2.131 24 L HA -0.002 4.341 4.340 0.006 0.000 0.210 24 L C 2.386 179.221 176.870 -0.058 0.000 1.092 24 L CA 1.155 55.945 54.840 -0.083 0.000 0.759 24 L CB -0.276 41.724 42.059 -0.099 0.000 0.903 24 L HN 0.022 nan 8.230 nan 0.000 0.435 25 L N -0.634 120.544 121.223 -0.076 0.000 2.492 25 L HA 0.130 4.473 4.340 0.006 0.000 0.223 25 L C 1.415 178.360 176.870 0.125 0.000 1.132 25 L CA 0.560 55.396 54.840 -0.006 0.000 0.850 25 L CB -0.318 41.683 42.059 -0.095 0.000 0.966 25 L HN 0.462 nan 8.230 nan 0.000 0.454 26 G N -0.530 108.317 108.800 0.078 0.000 2.137 26 G HA2 -0.227 3.737 3.960 0.006 0.000 0.237 26 G HA3 -0.227 3.737 3.960 0.006 0.000 0.237 26 G C 0.147 175.072 174.900 0.042 0.000 1.002 26 G CA -0.293 44.839 45.100 0.055 0.000 0.702 26 G HN 0.455 nan 8.290 nan 0.000 0.515 27 H N -0.946 118.085 119.070 -0.064 0.000 2.508 27 H HA 0.339 4.899 4.556 0.007 0.000 0.344 27 H C 1.183 176.513 175.328 0.004 0.000 1.192 27 H CA -0.156 55.853 56.048 -0.066 0.000 1.290 27 H CB 1.150 30.845 29.762 -0.112 0.000 1.571 27 H HN 0.220 nan 8.280 nan 0.000 0.555 28 N N 0.186 118.965 118.700 0.131 0.000 2.356 28 N HA 0.036 4.780 4.740 0.006 0.000 0.178 28 N C -0.704 175.055 175.510 0.415 0.000 1.075 28 N CA 0.154 53.348 53.050 0.239 0.000 0.889 28 N CB 0.682 39.314 38.487 0.241 0.000 0.999 28 N HN 0.276 nan 8.380 nan 0.000 0.464 29 F N -1.592 118.540 119.950 0.304 0.000 2.645 29 F HA 0.626 5.155 4.527 0.004 0.000 0.310 29 F C -1.812 174.233 175.800 0.407 0.000 1.102 29 F CA -1.503 56.703 58.000 0.342 0.000 0.952 29 F CB 1.102 40.257 39.000 0.258 0.000 1.326 29 F HN -0.297 nan 8.300 nan 0.000 0.456 30 F N 2.643 122.784 119.950 0.319 0.000 2.607 30 F HA 0.670 5.199 4.527 0.003 0.000 0.322 30 F C -1.766 174.251 175.800 0.362 0.000 1.176 30 F CA -0.951 57.144 58.000 0.159 0.000 0.977 30 F CB 1.771 40.800 39.000 0.050 0.000 1.242 30 F HN 0.542 nan 8.300 nan 0.000 0.465 31 V N 7.384 127.240 119.914 -0.097 0.000 2.465 31 V HA 0.538 4.661 4.120 0.006 0.000 0.279 31 V C -0.422 175.602 176.094 -0.118 0.000 1.045 31 V CA -0.347 61.949 62.300 -0.007 0.000 0.938 31 V CB 0.842 32.669 31.823 0.007 0.000 0.986 31 V HN 0.616 nan 8.190 nan 0.000 0.467 32 F N 1.994 121.867 119.950 -0.129 0.000 2.686 32 F HA 0.689 5.217 4.527 0.002 0.000 0.311 32 F C -0.769 175.025 175.800 -0.009 0.000 1.128 32 F CA -1.435 56.514 58.000 -0.085 0.000 0.946 32 F CB 2.001 41.033 39.000 0.054 0.000 1.336 32 F HN 0.371 nan 8.300 nan 0.000 0.457 33 Q N 2.610 122.437 119.800 0.045 0.000 2.337 33 Q HA 0.246 4.589 4.340 0.006 0.000 0.255 33 Q C -0.855 175.189 176.000 0.072 0.000 0.997 33 Q CA -0.221 55.557 55.803 -0.042 0.000 0.925 33 Q CB 0.538 29.287 28.738 0.019 0.000 1.212 33 Q HN 0.614 nan 8.270 nan 0.000 0.436 34 N N 3.096 121.732 118.700 -0.106 0.000 2.431 34 N HA 0.048 4.792 4.740 0.006 0.000 0.265 34 N C 0.594 176.169 175.510 0.108 0.000 1.184 34 N CA 0.535 53.652 53.050 0.111 0.000 0.943 34 N CB 1.133 39.619 38.487 -0.002 0.000 1.080 34 N HN 0.901 nan 8.380 nan 0.000 0.477 35 G N 2.592 111.484 108.800 0.153 0.000 2.509 35 G HA2 -0.165 3.798 3.960 0.006 0.000 0.218 35 G HA3 -0.165 3.798 3.960 0.006 0.000 0.218 35 G C 0.859 175.798 174.900 0.065 0.000 1.124 35 G CA 0.290 45.443 45.100 0.089 0.000 0.776 35 G HN 0.605 nan 8.290 nan 0.000 0.547 36 D N -0.018 120.427 120.400 0.075 0.000 2.346 36 D HA -0.010 4.633 4.640 0.006 0.000 0.206 36 D C 2.398 178.721 176.300 0.038 0.000 1.001 36 D CA 1.174 55.206 54.000 0.053 0.000 0.871 36 D CB 0.415 41.251 40.800 0.060 0.000 0.943 36 D HN 0.513 nan 8.370 nan 0.000 0.518 37 S N -0.910 114.811 115.700 0.034 0.000 2.632 37 S HA 0.077 4.551 4.470 0.006 0.000 0.237 37 S C 0.522 175.123 174.600 0.001 0.000 1.037 37 S CA -0.322 57.886 58.200 0.015 0.000 1.009 37 S CB 0.053 63.258 63.200 0.009 0.000 0.974 37 S HN 0.147 nan 8.310 nan 0.000 0.544 38 N N 1.301 120.003 118.700 0.004 0.000 2.741 38 N HA -0.126 4.617 4.740 0.006 0.000 0.251 38 N C -1.175 174.319 175.510 -0.026 0.000 1.112 38 N CA 0.945 53.992 53.050 -0.005 0.000 0.750 38 N CB -0.562 37.923 38.487 -0.002 0.000 1.119 38 N HN 0.477 nan 8.380 nan 0.000 0.561 39 E N 0.246 120.417 120.200 -0.048 0.000 2.312 39 E HA 0.402 4.756 4.350 0.006 0.000 0.267 39 E C -0.189 176.323 176.600 -0.146 0.000 0.894 39 E CA -0.745 55.609 56.400 -0.076 0.000 0.773 39 E CB 2.219 31.881 29.700 -0.063 0.000 1.241 39 E HN -0.069 nan 8.360 nan 0.000 0.432 40 V N 3.245 123.069 119.914 -0.150 0.000 2.555 40 V HA 0.154 4.278 4.120 0.006 0.000 0.286 40 V C 0.140 176.062 176.094 -0.286 0.000 1.044 40 V CA -0.115 62.049 62.300 -0.226 0.000 1.026 40 V CB 0.313 32.051 31.823 -0.142 0.000 0.981 40 V HN 0.485 nan 8.190 nan 0.000 0.480 41 N N 2.742 121.121 118.700 -0.536 0.000 2.577 41 N HA 0.745 5.488 4.740 0.006 0.000 0.285 41 N C -1.260 174.066 175.510 -0.307 0.000 1.309 41 N CA -0.500 52.282 53.050 -0.446 0.000 0.798 41 N CB 2.248 40.392 38.487 -0.572 0.000 1.463 41 N HN 0.320 nan 8.380 nan 0.000 0.518 42 V N 0.724 120.659 119.914 0.036 0.000 2.569 42 V HA 0.415 4.539 4.120 0.006 0.000 0.301 42 V C -0.318 176.057 176.094 0.469 0.000 1.044 42 V CA -0.915 61.556 62.300 0.286 0.000 0.874 42 V CB 1.606 33.562 31.823 0.221 0.000 1.002 42 V HN 0.505 nan 8.190 nan 0.000 0.424 43 V N 3.229 123.501 119.914 0.596 0.000 2.612 43 V HA 0.902 5.026 4.120 0.006 0.000 0.301 43 V C -0.738 175.667 176.094 0.519 0.000 1.046 43 V CA -0.608 61.965 62.300 0.455 0.000 0.946 43 V CB 1.264 33.258 31.823 0.285 0.000 1.003 43 V HN 0.982 nan 8.190 nan 0.000 0.459 44 Y N 0.101 120.583 120.300 0.302 0.000 2.638 44 Y HA 0.734 5.287 4.550 0.004 0.000 0.335 44 Y C -0.731 175.350 175.900 0.302 0.000 1.155 44 Y CA -1.590 56.697 58.100 0.311 0.000 1.046 44 Y CB 1.578 40.201 38.460 0.272 0.000 1.303 44 Y HN 0.565 nan 8.280 nan 0.000 0.460 45 K N 2.700 123.309 120.400 0.348 0.000 2.227 45 K HA 0.443 4.767 4.320 0.006 0.000 0.280 45 K C -0.677 176.023 176.600 0.167 0.000 1.041 45 K CA -0.637 55.760 56.287 0.183 0.000 0.905 45 K CB 1.160 33.769 32.500 0.181 0.000 1.068 45 K HN 0.619 nan 8.250 nan 0.000 0.470 46 R N 1.771 122.267 120.500 -0.006 0.000 2.457 46 R HA 0.134 4.478 4.340 0.006 0.000 0.284 46 R C 0.475 176.786 176.300 0.018 0.000 1.024 46 R CA -0.500 55.636 56.100 0.059 0.000 1.025 46 R CB 0.829 31.118 30.300 -0.018 0.000 1.063 46 R HN 0.440 nan 8.270 nan 0.000 0.493 47 K N 1.622 122.052 120.400 0.051 0.000 2.665 47 K HA -0.082 4.241 4.320 0.006 0.000 0.196 47 K C 0.164 176.760 176.600 -0.007 0.000 1.021 47 K CA 0.716 57.017 56.287 0.022 0.000 1.066 47 K CB -0.018 32.503 32.500 0.034 0.000 0.849 47 K HN 0.565 nan 8.250 nan 0.000 0.500 48 D N -1.491 118.890 120.400 -0.031 0.000 2.513 48 D HA 0.065 4.708 4.640 0.006 0.000 0.222 48 D C 1.028 177.276 176.300 -0.087 0.000 1.210 48 D CA 0.350 54.323 54.000 -0.045 0.000 0.825 48 D CB 0.548 41.328 40.800 -0.033 0.000 1.037 48 D HN 0.175 nan 8.370 nan 0.000 0.506 49 G N 0.932 109.658 108.800 -0.124 0.000 2.284 49 G HA2 -0.310 3.653 3.960 0.006 0.000 0.247 49 G HA3 -0.310 3.653 3.960 0.006 0.000 0.247 49 G C 0.267 174.949 174.900 -0.363 0.000 1.012 49 G CA 0.168 45.149 45.100 -0.198 0.000 0.618 49 G HN 0.501 nan 8.290 nan 0.000 0.521 50 N N -0.636 117.888 118.700 -0.293 0.000 2.347 50 N HA 0.534 5.277 4.740 0.006 0.000 0.253 50 N C -0.695 174.522 175.510 -0.488 0.000 1.274 50 N CA -0.114 52.729 53.050 -0.346 0.000 0.941 50 N CB 0.303 38.697 38.487 -0.153 0.000 1.200 50 N HN 0.205 nan 8.380 nan 0.000 0.514 51 Y N -0.936 119.293 120.300 -0.120 0.000 2.429 51 Y HA 0.504 5.058 4.550 0.007 0.000 0.342 51 Y C 0.715 176.431 175.900 -0.307 0.000 1.004 51 Y CA -0.829 57.151 58.100 -0.200 0.000 1.075 51 Y CB 1.800 40.185 38.460 -0.126 0.000 1.214 51 Y HN 0.433 nan 8.280 nan 0.000 0.455 52 G N 1.655 110.158 108.800 -0.495 0.000 2.432 52 G HA2 0.596 4.559 3.960 0.006 0.000 0.331 52 G HA3 0.596 4.559 3.960 0.006 0.000 0.331 52 G C -2.131 172.615 174.900 -0.257 0.000 1.170 52 G CA -0.674 44.053 45.100 -0.621 0.000 0.943 52 G HN 0.489 nan 8.290 nan 0.000 0.483 53 L N 1.777 123.028 121.223 0.047 0.000 2.404 53 L HA 0.603 4.947 4.340 0.006 0.000 0.272 53 L C -0.815 176.187 176.870 0.219 0.000 0.980 53 L CA -0.680 54.270 54.840 0.183 0.000 0.836 53 L CB 1.370 43.521 42.059 0.154 0.000 1.238 53 L HN 0.435 nan 8.230 nan 0.000 0.408 54 I N 5.118 125.843 120.570 0.257 0.000 2.331 54 I HA 0.432 4.606 4.170 0.006 0.000 0.292 54 I C -0.118 176.046 176.117 0.077 0.000 0.998 54 I CA -0.334 61.067 61.300 0.169 0.000 1.267 54 I CB 1.196 39.286 38.000 0.150 0.000 1.386 54 I HN 0.674 nan 8.210 nan 0.000 0.476 55 E N 7.431 127.660 120.200 0.047 0.000 2.369 55 E HA 0.466 4.819 4.350 0.006 0.000 0.270 55 E C -2.336 174.264 176.600 -0.000 0.000 0.909 55 E CA -1.722 54.682 56.400 0.006 0.000 0.775 55 E CB 1.825 31.532 29.700 0.012 0.000 1.270 55 E HN 0.309 nan 8.360 nan 0.000 0.445 56 P HA -0.094 nan 4.420 nan 0.000 0.229 56 P C 0.291 177.587 177.300 -0.006 0.000 1.160 56 P CA 0.560 63.652 63.100 -0.014 0.000 0.777 56 P CB 0.380 32.065 31.700 -0.024 0.000 0.814 57 E N 0.000 120.199 120.200 -0.001 0.000 2.725 57 E HA 0.000 4.353 4.350 0.006 0.000 0.291 57 E CA 0.000 56.402 56.400 0.004 0.000 0.976 57 E CB 0.000 29.706 29.700 0.009 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440