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 2aw4_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AKGIREKIKL VSSAGTGHFY TTTKNKRTKP EKLELKKFDP VVRQHVIYKE DATA SEQUENCE AKIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 K N 1.768 122.171 120.400 0.004 0.000 3.233 2 K HA 0.348 4.668 4.320 -0.000 0.000 0.283 2 K C 0.296 176.898 176.600 0.003 0.000 1.209 2 K CA 0.371 56.660 56.287 0.004 0.000 1.197 2 K CB -0.253 32.249 32.500 0.004 0.000 1.431 2 K HN 0.519 nan 8.250 nan 0.000 0.326 3 G N 0.995 109.796 108.800 0.003 0.000 2.356 3 G HA2 0.300 4.260 3.960 -0.000 0.000 0.298 3 G HA3 0.300 4.260 3.960 -0.000 0.000 0.298 3 G C 0.074 174.975 174.900 0.003 0.000 1.145 3 G CA -0.776 44.326 45.100 0.003 0.000 0.850 3 G HN 0.362 nan 8.290 nan 0.000 0.487 4 I N 2.541 123.112 120.570 0.002 0.000 2.270 4 I HA 0.320 4.490 4.170 -0.000 0.000 0.300 4 I C 1.121 177.239 176.117 0.002 0.000 1.186 4 I CA -0.176 61.125 61.300 0.002 0.000 1.431 4 I CB -0.079 37.922 38.000 0.001 0.000 1.485 4 I HN 0.703 nan 8.210 nan 0.000 0.650 5 R N 3.647 124.148 120.500 0.002 0.000 2.113 5 R HA -0.023 4.317 4.340 -0.000 0.000 0.031 5 R C 0.213 176.515 176.300 0.003 0.000 0.819 5 R CA 0.449 56.550 56.100 0.002 0.000 3.350 5 R CB 0.305 30.606 30.300 0.002 0.000 0.923 5 R HN 0.681 nan 8.270 nan 0.000 0.559 6 E N 1.778 121.980 120.200 0.003 0.000 3.552 6 E HA 0.268 4.618 4.350 -0.000 0.000 0.264 6 E C -0.514 176.089 176.600 0.004 0.000 1.170 6 E CA -0.754 55.648 56.400 0.004 0.000 1.313 6 E CB 0.200 29.902 29.700 0.004 0.000 1.522 6 E HN 0.017 nan 8.360 nan 0.000 0.653 7 K N 0.324 120.728 120.400 0.005 0.000 2.543 7 K HA 0.004 4.324 4.320 -0.000 0.000 0.279 7 K C -0.622 175.982 176.600 0.006 0.000 1.001 7 K CA 0.678 56.969 56.287 0.006 0.000 1.088 7 K CB -0.262 32.242 32.500 0.008 0.000 0.863 7 K HN 0.530 nan 8.250 nan 0.000 0.488 8 I N -0.493 120.081 120.570 0.006 0.000 3.690 8 I HA 0.609 4.779 4.170 -0.000 0.000 0.280 8 I C -1.071 175.051 176.117 0.008 0.000 1.145 8 I CA -1.202 60.101 61.300 0.006 0.000 1.144 8 I CB 0.702 38.704 38.000 0.004 0.000 1.378 8 I HN 0.479 nan 8.210 nan 0.000 0.478 9 K N 0.719 121.124 120.400 0.007 0.000 2.259 9 K HA 0.726 5.046 4.320 -0.000 0.000 0.252 9 K C -1.459 175.143 176.600 0.004 0.000 0.936 9 K CA -0.455 55.837 56.287 0.009 0.000 0.810 9 K CB 1.618 34.126 32.500 0.013 0.000 1.143 9 K HN 0.452 nan 8.250 nan 0.000 0.427 10 L N 3.611 124.837 121.223 0.005 0.000 2.295 10 L HA 0.254 4.594 4.340 -0.000 0.000 0.281 10 L C 0.770 177.632 176.870 -0.013 0.000 1.018 10 L CA -0.167 54.670 54.840 -0.005 0.000 0.841 10 L CB 1.444 43.502 42.059 -0.001 0.000 1.218 10 L HN 0.683 nan 8.230 nan 0.000 0.424 11 V N 3.400 123.295 119.914 -0.033 0.000 2.332 11 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 11 V C 1.030 177.058 176.094 -0.111 0.000 1.055 11 V CA 1.487 63.746 62.300 -0.068 0.000 1.038 11 V CB -0.082 31.672 31.823 -0.115 0.000 0.651 11 V HN 1.076 nan 8.190 nan 0.000 0.450 12 S N -0.740 114.904 115.700 -0.094 0.000 3.657 12 S HA -0.050 4.420 4.470 -0.000 0.000 0.793 12 S C -0.249 174.253 174.600 -0.163 0.000 1.375 12 S CA 0.480 58.630 58.200 -0.083 0.000 1.212 12 S CB -1.144 62.036 63.200 -0.034 0.000 0.468 12 S HN 1.543 nan 8.310 nan 0.000 0.550 13 S N -0.548 115.066 115.700 -0.145 0.000 2.627 13 S HA 0.721 5.191 4.470 -0.000 0.000 0.268 13 S C -0.986 173.384 174.600 -0.384 0.000 1.130 13 S CA 0.191 58.243 58.200 -0.248 0.000 0.819 13 S CB 1.028 64.094 63.200 -0.222 0.000 1.100 13 S HN 2.009 nan 8.310 nan 0.000 0.465 14 A N 0.501 122.991 122.820 -0.550 0.000 2.344 14 A HA 0.887 5.207 4.320 -0.000 0.000 0.307 14 A C 0.332 177.727 177.584 -0.315 0.000 1.151 14 A CA -0.350 51.251 52.037 -0.727 0.000 0.842 14 A CB 0.827 19.072 19.000 -1.257 0.000 1.350 14 A HN 1.453 nan 8.150 nan 0.000 0.459 15 G N 0.412 109.091 108.800 -0.203 0.000 2.457 15 G HA2 0.518 4.478 3.960 -0.000 0.000 0.316 15 G HA3 0.518 4.478 3.960 -0.000 0.000 0.316 15 G C -0.181 174.653 174.900 -0.111 0.000 1.030 15 G CA 0.534 45.564 45.100 -0.117 0.000 1.073 15 G HN 1.390 nan 8.290 nan 0.000 0.430 16 T N 0.448 114.912 114.554 -0.151 0.000 0.915 16 T HA 0.037 4.386 4.350 -0.000 0.000 0.734 16 T C 1.253 175.880 174.700 -0.121 0.000 0.985 16 T CA 1.502 63.507 62.100 -0.159 0.000 3.878 16 T CB -1.263 67.550 68.868 -0.091 0.000 2.195 16 T HN 2.101 nan 8.240 nan 0.000 0.387 17 G N 2.185 110.889 108.800 -0.161 0.000 3.465 17 G HA2 0.063 4.023 3.960 -0.000 0.000 0.219 17 G HA3 0.063 4.023 3.960 -0.000 0.000 0.219 17 G C -0.089 174.872 174.900 0.102 0.000 0.984 17 G CA 0.379 45.477 45.100 -0.003 0.000 0.864 17 G HN 1.236 nan 8.290 nan 0.000 0.485 18 H N -0.813 118.289 119.070 0.054 0.000 2.819 18 H HA -0.125 4.431 4.556 -0.000 0.000 0.323 18 H C 0.270 175.681 175.328 0.138 0.000 1.243 18 H CA 1.002 57.089 56.048 0.065 0.000 1.163 18 H CB -1.711 28.086 29.762 0.058 0.000 1.493 18 H HN 0.483 nan 8.280 nan 0.000 0.434 19 F N -1.392 118.599 119.950 0.068 0.000 2.272 19 F HA 0.428 4.955 4.527 -0.000 0.000 0.316 19 F C 1.017 176.918 175.800 0.167 0.000 1.068 19 F CA -0.128 57.943 58.000 0.119 0.000 1.114 19 F CB 0.634 39.658 39.000 0.039 0.000 1.611 19 F HN 0.001 nan 8.300 nan 0.000 0.519 20 Y N -0.824 119.526 120.300 0.084 0.000 2.898 20 Y HA 0.253 4.803 4.550 -0.000 0.000 0.123 20 Y C -0.111 175.840 175.900 0.086 0.000 0.900 20 Y CA 0.408 58.513 58.100 0.009 0.000 1.879 20 Y CB -0.233 38.140 38.460 -0.145 0.000 1.237 20 Y HN 0.425 nan 8.280 nan 0.000 0.256 21 T N 1.181 115.862 114.554 0.211 0.000 0.561 21 T HA -0.007 4.343 4.350 -0.000 0.000 0.771 21 T C -0.683 174.000 174.700 -0.028 0.000 0.992 21 T CA 0.698 62.730 62.100 -0.113 0.000 4.065 21 T CB -1.048 67.470 68.868 -0.583 0.000 2.296 21 T HN 0.629 nan 8.240 nan 0.000 0.396 22 T N 0.837 115.391 114.554 -0.000 0.000 2.916 22 T HA 0.966 5.316 4.350 -0.000 0.000 0.292 22 T C -0.007 174.706 174.700 0.021 0.000 1.064 22 T CA -0.249 61.867 62.100 0.025 0.000 1.011 22 T CB 2.805 71.711 68.868 0.064 0.000 1.152 22 T HN 1.210 nan 8.240 nan 0.000 0.510 23 T N -1.686 112.881 114.554 0.022 0.000 2.658 23 T HA 0.627 4.977 4.350 -0.000 0.000 0.305 23 T C -1.621 173.092 174.700 0.021 0.000 1.551 23 T CA -1.255 60.861 62.100 0.027 0.000 0.985 23 T CB 1.301 70.186 68.868 0.029 0.000 1.731 23 T HN 0.948 nan 8.240 nan 0.000 0.486 24 K N 0.745 121.158 120.400 0.021 0.000 2.238 24 K HA 0.758 5.078 4.320 -0.000 0.000 0.239 24 K C -1.047 175.562 176.600 0.014 0.000 0.987 24 K CA -0.483 55.814 56.287 0.016 0.000 0.857 24 K CB 1.772 34.282 32.500 0.017 0.000 1.154 24 K HN 0.655 nan 8.250 nan 0.000 0.439 25 N N -0.437 118.270 118.700 0.011 0.000 3.662 25 N HA 0.454 5.194 4.740 -0.000 0.000 0.343 25 N C -1.135 174.380 175.510 0.008 0.000 1.583 25 N CA -0.451 52.605 53.050 0.009 0.000 0.710 25 N CB 1.199 39.691 38.487 0.007 0.000 2.746 25 N HN 0.638 nan 8.380 nan 0.000 0.577 26 K N -0.345 120.058 120.400 0.006 0.000 1.763 26 K HA 0.589 4.909 4.320 -0.000 0.000 0.265 26 K C 0.003 176.605 176.600 0.004 0.000 0.886 26 K CA -0.162 56.128 56.287 0.005 0.000 0.737 26 K CB 1.185 33.688 32.500 0.005 0.000 2.312 26 K HN 0.362 nan 8.250 nan 0.000 0.831 27 R N -1.668 118.834 120.500 0.003 0.000 4.379 27 R HA 0.137 4.477 4.340 -0.000 0.000 0.112 27 R C 1.751 178.053 176.300 0.002 0.000 0.659 27 R CA 0.614 56.715 56.100 0.002 0.000 1.167 27 R CB -0.112 30.189 30.300 0.002 0.000 1.572 27 R HN 0.472 nan 8.270 nan 0.000 0.426 28 T N 2.122 116.678 114.554 0.002 0.000 2.746 28 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 28 T C 0.657 175.358 174.700 0.003 0.000 1.039 28 T CA 1.091 63.192 62.100 0.002 0.000 1.142 28 T CB -0.077 68.793 68.868 0.002 0.000 0.866 28 T HN 0.016 nan 8.240 nan 0.000 0.444 29 K N 2.184 122.586 120.400 0.003 0.000 2.448 29 K HA 0.127 4.447 4.320 -0.000 0.000 0.278 29 K C -2.605 173.997 176.600 0.004 0.000 1.009 29 K CA -1.529 54.761 56.287 0.004 0.000 0.995 29 K CB 0.107 32.610 32.500 0.005 0.000 0.917 29 K HN 0.051 nan 8.250 nan 0.000 0.481 30 P HA -0.177 nan 4.420 nan 0.000 0.257 30 P C -0.562 176.740 177.300 0.004 0.000 1.144 30 P CA 0.914 64.016 63.100 0.004 0.000 0.761 30 P CB 0.469 32.171 31.700 0.004 0.000 0.734 31 E N 2.817 123.019 120.200 0.003 0.000 2.334 31 E HA 0.402 4.752 4.350 -0.000 0.000 0.200 31 E C -0.570 176.031 176.600 0.001 0.000 0.855 31 E CA -0.731 55.670 56.400 0.002 0.000 0.882 31 E CB 0.417 30.118 29.700 0.002 0.000 1.993 31 E HN 0.060 nan 8.360 nan 0.000 0.412 32 K N -0.877 119.523 120.400 -0.000 0.000 3.071 32 K HA -0.168 4.152 4.320 -0.000 0.000 0.265 32 K C -1.296 175.303 176.600 -0.001 0.000 1.060 32 K CA 1.148 57.434 56.287 -0.002 0.000 0.767 32 K CB -1.896 30.603 32.500 -0.002 0.000 1.241 32 K HN 0.268 nan 8.250 nan 0.000 0.486 33 L N -3.627 117.596 121.223 0.001 0.000 2.643 33 L HA 0.780 5.120 4.340 -0.000 0.000 0.257 33 L C -0.921 175.953 176.870 0.006 0.000 0.922 33 L CA -0.775 54.067 54.840 0.003 0.000 0.909 33 L CB 2.099 44.161 42.059 0.004 0.000 1.424 33 L HN -0.031 nan 8.230 nan 0.000 0.422 34 E N 2.566 122.771 120.200 0.009 0.000 2.393 34 E HA 0.829 5.179 4.350 -0.000 0.000 0.282 34 E C -1.872 174.742 176.600 0.023 0.000 1.096 34 E CA -0.501 55.907 56.400 0.015 0.000 0.866 34 E CB 2.631 32.339 29.700 0.012 0.000 1.232 34 E HN 1.034 nan 8.360 nan 0.000 0.431 35 L N -0.811 120.432 121.223 0.035 0.000 4.183 35 L HA 0.574 4.914 4.340 -0.000 0.000 0.258 35 L C -1.373 175.531 176.870 0.056 0.000 1.023 35 L CA -0.830 54.042 54.840 0.053 0.000 1.100 35 L CB 0.682 42.768 42.059 0.045 0.000 1.868 35 L HN 0.345 nan 8.230 nan 0.000 0.511 36 K N 1.928 122.374 120.400 0.077 0.000 1.754 36 K HA 0.703 5.023 4.320 -0.000 0.000 0.264 36 K C -0.031 176.595 176.600 0.044 0.000 0.932 36 K CA -0.521 55.796 56.287 0.050 0.000 0.833 36 K CB 0.605 33.130 32.500 0.041 0.000 2.355 36 K HN 0.552 nan 8.250 nan 0.000 0.873 37 K N -0.372 120.007 120.400 -0.035 0.000 2.557 37 K HA 0.386 4.706 4.320 -0.000 0.000 0.246 37 K C -0.155 176.156 176.600 -0.481 0.000 1.206 37 K CA -0.206 56.010 56.287 -0.119 0.000 0.820 37 K CB -0.105 32.365 32.500 -0.049 0.000 1.588 37 K HN 0.456 nan 8.250 nan 0.000 0.409 38 F N 1.796 121.286 119.950 -0.767 0.000 2.149 38 F HA -0.275 4.252 4.527 -0.000 0.000 0.381 38 F C -0.478 174.581 175.800 -1.235 0.000 1.228 38 F CA 0.021 57.412 58.000 -1.016 0.000 1.167 38 F CB 0.078 38.418 39.000 -1.101 0.000 3.604 38 F HN 0.293 nan 8.300 nan 0.000 0.451 39 D N 6.625 126.327 120.400 -1.163 0.000 2.232 39 D HA 0.473 5.113 4.640 -0.000 0.000 0.242 39 D C -2.280 173.775 176.300 -0.408 0.000 1.093 39 D CA -1.686 51.945 54.000 -0.616 0.000 0.845 39 D CB 1.302 41.834 40.800 -0.448 0.000 1.124 39 D HN 0.237 nan 8.370 nan 0.000 0.467 40 P HA -0.014 nan 4.420 nan 0.000 0.318 40 P C 1.047 178.379 177.300 0.054 0.000 1.309 40 P CA -0.438 62.420 63.100 -0.404 0.000 0.736 40 P CB 0.568 32.297 31.700 0.049 0.000 1.440 41 V N -1.821 118.352 119.914 0.432 0.000 2.313 41 V HA -0.176 3.944 4.120 -0.000 0.000 0.253 41 V C 1.572 177.809 176.094 0.238 0.000 1.070 41 V CA 1.926 64.484 62.300 0.431 0.000 1.057 41 V CB -0.888 31.117 31.823 0.303 0.000 0.653 41 V HN 0.352 nan 8.190 nan 0.000 0.450 42 V N -3.109 116.901 119.914 0.161 0.000 3.314 42 V HA 0.483 4.603 4.120 -0.000 0.000 0.285 42 V C 0.085 176.228 176.094 0.082 0.000 1.630 42 V CA -0.363 62.000 62.300 0.106 0.000 1.054 42 V CB 2.129 34.009 31.823 0.094 0.000 1.191 42 V HN 0.501 nan 8.190 nan 0.000 0.472 43 R N -0.284 120.251 120.500 0.059 0.000 4.099 43 R HA -0.167 4.173 4.340 -0.000 0.000 0.269 43 R C 0.231 176.554 176.300 0.039 0.000 0.241 43 R CA 1.013 57.138 56.100 0.042 0.000 0.934 43 R CB -1.089 29.239 30.300 0.047 0.000 1.062 43 R HN 0.745 nan 8.270 nan 0.000 0.530 44 Q N 0.162 119.986 119.800 0.040 0.000 2.308 44 Q HA 0.189 4.529 4.340 -0.000 0.000 0.207 44 Q C 0.662 176.744 176.000 0.137 0.000 1.035 44 Q CA -0.042 55.778 55.803 0.027 0.000 1.008 44 Q CB 0.669 29.415 28.738 0.014 0.000 1.168 44 Q HN 0.464 nan 8.270 nan 0.000 0.565 45 H N -0.683 118.364 119.070 -0.039 0.000 2.431 45 H HA 0.154 4.710 4.556 -0.000 0.000 0.335 45 H C 0.401 175.740 175.328 0.019 0.000 1.259 45 H CA 0.255 56.264 56.048 -0.065 0.000 1.907 45 H CB 0.142 29.839 29.762 -0.108 0.000 1.549 45 H HN 0.407 nan 8.280 nan 0.000 0.633 46 V N 1.236 121.264 119.914 0.189 0.000 3.845 46 V HA -0.387 3.733 4.120 -0.000 0.000 0.547 46 V C 1.279 177.492 176.094 0.198 0.000 0.686 46 V CA 1.111 63.495 62.300 0.140 0.000 2.113 46 V CB -0.507 31.374 31.823 0.097 0.000 2.501 46 V HN 0.861 nan 8.190 nan 0.000 0.522 47 I N -0.223 120.436 120.570 0.148 0.000 4.903 47 I HA -0.427 3.743 4.170 -0.000 0.000 0.038 47 I C 0.917 177.177 176.117 0.239 0.000 0.635 47 I CA 1.849 63.238 61.300 0.149 0.000 0.230 47 I CB -1.761 36.292 38.000 0.090 0.000 0.331 47 I HN 2.007 nan 8.210 nan 0.000 0.150 48 Y N 3.525 123.822 120.300 -0.004 0.000 3.001 48 Y HA -0.185 4.365 4.550 -0.000 0.000 0.199 48 Y C 1.620 177.510 175.900 -0.016 0.000 1.320 48 Y CA 1.263 59.355 58.100 -0.014 0.000 0.974 48 Y CB -1.114 37.339 38.460 -0.011 0.000 1.291 48 Y HN 0.613 nan 8.280 nan 0.000 0.465 49 K N 0.723 121.154 120.400 0.053 0.000 2.362 49 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 49 K C 0.502 177.109 176.600 0.012 0.000 1.046 49 K CA 1.662 57.967 56.287 0.031 0.000 0.952 49 K CB -0.038 32.464 32.500 0.003 0.000 0.753 49 K HN 0.743 nan 8.250 nan 0.000 0.466 50 E N -0.412 119.779 120.200 -0.015 0.000 6.260 50 E HA -0.245 4.105 4.350 -0.000 0.000 0.174 50 E C -0.316 176.257 176.600 -0.044 0.000 1.475 50 E CA 0.775 57.153 56.400 -0.037 0.000 2.515 50 E CB -1.266 28.433 29.700 -0.003 0.000 1.897 50 E HN 0.475 nan 8.360 nan 0.000 0.457 51 A N 0.550 123.342 122.820 -0.046 0.000 2.304 51 A HA 0.497 4.817 4.320 -0.000 0.000 0.271 51 A C -0.590 176.981 177.584 -0.022 0.000 1.091 51 A CA 0.347 52.361 52.037 -0.039 0.000 0.812 51 A CB 0.337 19.311 19.000 -0.044 0.000 1.056 51 A HN 0.572 nan 8.150 nan 0.000 0.489 52 K N -0.300 120.089 120.400 -0.018 0.000 5.946 52 K HA -0.111 4.209 4.320 -0.000 0.000 0.541 52 K C -0.586 176.010 176.600 -0.007 0.000 1.298 52 K CA 0.522 56.802 56.287 -0.010 0.000 1.487 52 K CB -1.456 31.040 32.500 -0.007 0.000 1.783 52 K HN 0.581 nan 8.250 nan 0.000 0.380 53 I N 1.117 121.683 120.570 -0.007 0.000 2.664 53 I HA 0.289 4.459 4.170 -0.000 0.000 0.308 53 I C 0.846 176.963 176.117 -0.001 0.000 0.984 53 I CA -0.540 60.758 61.300 -0.004 0.000 1.213 53 I CB 1.304 39.299 38.000 -0.007 0.000 1.379 53 I HN 0.436 nan 8.210 nan 0.000 0.501 54 K N 0.000 120.402 120.400 0.003 0.000 2.780 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 54 K CA 0.000 56.289 56.287 0.003 0.000 0.838 54 K CB 0.000 32.504 32.500 0.006 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543