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 2vhm_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 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 K N 1.490 121.884 120.400 -0.011 0.000 2.805 2 K HA 0.453 4.773 4.320 -0.000 0.000 0.227 2 K C 0.388 176.982 176.600 -0.011 0.000 1.207 2 K CA 0.283 56.563 56.287 -0.012 0.000 1.153 2 K CB 0.774 33.265 32.500 -0.015 0.000 1.688 2 K HN 0.629 nan 8.250 nan 0.000 0.467 3 G N 0.893 109.687 108.800 -0.010 0.000 2.588 3 G HA2 0.184 4.144 3.960 -0.000 0.000 0.278 3 G HA3 0.184 4.144 3.960 -0.000 0.000 0.278 3 G C 0.640 175.534 174.900 -0.009 0.000 1.307 3 G CA -0.860 44.235 45.100 -0.008 0.000 1.016 3 G HN 0.530 nan 8.290 nan 0.000 0.503 4 I N -1.441 119.125 120.570 -0.008 0.000 2.967 4 I HA 0.416 4.586 4.170 -0.000 0.000 0.284 4 I C 0.901 177.014 176.117 -0.007 0.000 1.145 4 I CA 0.051 61.346 61.300 -0.008 0.000 1.704 4 I CB -0.345 37.651 38.000 -0.007 0.000 1.385 4 I HN 0.569 nan 8.210 nan 0.000 0.673 5 R N 1.212 121.707 120.500 -0.007 0.000 4.061 5 R HA 0.152 4.492 4.340 -0.000 0.000 0.064 5 R C 0.205 176.500 176.300 -0.008 0.000 0.748 5 R CA -0.251 55.845 56.100 -0.007 0.000 2.017 5 R CB 0.446 30.743 30.300 -0.006 0.000 1.493 5 R HN 0.514 nan 8.270 nan 0.000 0.437 6 E N 2.141 122.336 120.200 -0.008 0.000 2.319 6 E HA 0.145 4.495 4.350 -0.000 0.000 0.268 6 E C -0.862 175.732 176.600 -0.011 0.000 1.050 6 E CA -0.409 55.986 56.400 -0.009 0.000 0.878 6 E CB 0.951 30.646 29.700 -0.008 0.000 1.066 6 E HN -0.022 nan 8.360 nan 0.000 0.406 7 K N 2.791 123.184 120.400 -0.011 0.000 2.441 7 K HA -0.170 4.150 4.320 -0.000 0.000 0.256 7 K C 0.056 176.646 176.600 -0.017 0.000 1.051 7 K CA 0.954 57.233 56.287 -0.014 0.000 1.154 7 K CB -0.309 32.182 32.500 -0.014 0.000 0.768 7 K HN 0.451 nan 8.250 nan 0.000 0.482 8 I N 1.091 121.650 120.570 -0.019 0.000 2.785 8 I HA 0.267 4.437 4.170 -0.000 0.000 0.302 8 I C -0.783 175.316 176.117 -0.030 0.000 1.069 8 I CA -1.157 60.129 61.300 -0.023 0.000 1.045 8 I CB 1.705 39.693 38.000 -0.021 0.000 1.236 8 I HN 0.391 nan 8.210 nan 0.000 0.429 9 K N 5.500 125.878 120.400 -0.037 0.000 2.383 9 K HA 0.216 4.536 4.320 -0.000 0.000 0.286 9 K C -0.625 175.942 176.600 -0.055 0.000 1.051 9 K CA -0.468 55.790 56.287 -0.049 0.000 0.974 9 K CB 0.714 33.179 32.500 -0.058 0.000 0.968 9 K HN 0.374 nan 8.250 nan 0.000 0.475 10 L N 5.893 127.082 121.223 -0.057 0.000 2.385 10 L HA -0.005 4.335 4.340 -0.000 0.000 0.281 10 L C 1.123 177.951 176.870 -0.070 0.000 1.106 10 L CA 0.486 55.294 54.840 -0.054 0.000 0.856 10 L CB 0.673 42.702 42.059 -0.050 0.000 1.186 10 L HN 0.617 nan 8.230 nan 0.000 0.453 11 V N 4.741 124.619 119.914 -0.060 0.000 2.214 11 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 11 V C 0.875 176.946 176.094 -0.037 0.000 1.051 11 V CA 1.556 63.813 62.300 -0.072 0.000 1.003 11 V CB -0.141 31.663 31.823 -0.031 0.000 0.635 11 V HN 1.160 nan 8.190 nan 0.000 0.447 12 S N -1.436 114.267 115.700 0.006 0.000 3.175 12 S HA -0.027 4.443 4.470 -0.000 0.000 0.852 12 S C -0.466 174.161 174.600 0.044 0.000 1.047 12 S CA 0.239 58.443 58.200 0.006 0.000 1.220 12 S CB -1.099 62.075 63.200 -0.043 0.000 0.858 12 S HN 1.181 nan 8.310 nan 0.000 0.254 13 S N 0.039 115.701 115.700 -0.064 0.000 2.790 13 S HA 0.894 5.364 4.470 -0.000 0.000 0.292 13 S C -1.049 173.165 174.600 -0.643 0.000 1.197 13 S CA 0.062 58.123 58.200 -0.233 0.000 0.851 13 S CB 1.445 64.553 63.200 -0.153 0.000 1.217 13 S HN 1.987 nan 8.310 nan 0.000 0.526 14 A N -0.149 122.178 122.820 -0.823 0.000 2.354 14 A HA 0.744 5.064 4.320 -0.000 0.000 0.321 14 A C 0.532 177.759 177.584 -0.595 0.000 1.125 14 A CA -0.265 50.890 52.037 -1.470 0.000 0.799 14 A CB 0.809 19.241 19.000 -0.946 0.000 1.293 14 A HN 1.257 nan 8.150 nan 0.000 0.452 15 G N 0.119 108.725 108.800 -0.323 0.000 3.471 15 G HA2 0.482 4.442 3.960 -0.000 0.000 0.254 15 G HA3 0.482 4.442 3.960 -0.000 0.000 0.254 15 G C 0.275 175.181 174.900 0.010 0.000 1.199 15 G CA 0.802 45.888 45.100 -0.023 0.000 1.683 15 G HN 1.726 nan 8.290 nan 0.000 0.625 16 T N -1.905 112.623 114.554 -0.045 0.000 0.685 16 T HA 0.287 4.637 4.350 -0.000 0.000 0.769 16 T C 1.183 175.896 174.700 0.022 0.000 1.000 16 T CA 0.714 62.811 62.100 -0.004 0.000 4.036 16 T CB -1.008 67.872 68.868 0.020 0.000 2.298 16 T HN 2.102 nan 8.240 nan 0.000 0.401 17 G N 2.217 111.035 108.800 0.030 0.000 2.199 17 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.254 17 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.254 17 G C 0.404 175.366 174.900 0.104 0.000 0.982 17 G CA 1.845 46.975 45.100 0.051 0.000 0.632 17 G HN 2.740 nan 8.290 nan 0.000 0.529 18 H N -1.758 117.281 119.070 -0.051 0.000 3.389 18 H HA 0.019 4.575 4.556 -0.000 0.000 0.278 18 H C -1.081 174.287 175.328 0.066 0.000 0.746 18 H CA 1.207 57.203 56.048 -0.085 0.000 0.842 18 H CB -1.040 28.639 29.762 -0.139 0.000 1.442 18 H HN 1.368 nan 8.280 nan 0.000 0.303 19 F N 7.786 127.414 119.950 -0.536 0.000 3.051 19 F HA 0.219 4.746 4.527 -0.000 0.000 0.363 19 F C -0.605 175.043 175.800 -0.252 0.000 1.257 19 F CA -1.125 56.700 58.000 -0.292 0.000 1.126 19 F CB -0.410 38.658 39.000 0.114 0.000 1.476 19 F HN 0.551 nan 8.300 nan 0.000 0.576 20 Y N 2.819 122.946 120.300 -0.289 0.000 1.993 20 Y HA -0.120 4.430 4.550 -0.000 0.000 0.237 20 Y C 1.451 177.118 175.900 -0.388 0.000 1.071 20 Y CA 2.199 60.113 58.100 -0.309 0.000 1.046 20 Y CB -0.875 37.490 38.460 -0.158 0.000 0.949 20 Y HN 0.579 nan 8.280 nan 0.000 0.497 21 T N -1.272 113.121 114.554 -0.268 0.000 0.542 21 T HA -0.109 4.241 4.350 -0.000 0.000 0.774 21 T C 0.175 174.731 174.700 -0.240 0.000 0.992 21 T CA 0.644 62.499 62.100 -0.408 0.000 4.076 21 T CB -1.018 67.337 68.868 -0.854 0.000 2.303 21 T HN 0.608 nan 8.240 nan 0.000 0.398 22 T N -2.557 111.875 114.554 -0.203 0.000 3.130 22 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 22 T C 0.964 175.597 174.700 -0.112 0.000 0.936 22 T CA 0.269 62.283 62.100 -0.145 0.000 0.897 22 T CB 0.315 69.103 68.868 -0.133 0.000 1.178 22 T HN 1.294 nan 8.240 nan 0.000 0.543 23 T N 3.479 117.965 114.554 -0.113 0.000 2.666 23 T HA 0.119 4.469 4.350 -0.000 0.000 0.265 23 T C 0.761 175.425 174.700 -0.060 0.000 1.009 23 T CA -0.545 61.511 62.100 -0.073 0.000 1.238 23 T CB 0.087 68.919 68.868 -0.061 0.000 0.969 23 T HN 0.475 nan 8.240 nan 0.000 0.515 24 K N 3.405 123.775 120.400 -0.050 0.000 2.244 24 K HA 0.233 4.553 4.320 -0.000 0.000 0.242 24 K C 0.070 176.651 176.600 -0.032 0.000 1.082 24 K CA -0.203 56.059 56.287 -0.042 0.000 0.841 24 K CB 0.042 32.519 32.500 -0.037 0.000 1.129 24 K HN 0.691 nan 8.250 nan 0.000 0.516 25 N N -1.658 117.026 118.700 -0.027 0.000 3.547 25 N HA 0.185 4.925 4.740 -0.000 0.000 0.347 25 N C -2.006 173.493 175.510 -0.017 0.000 1.533 25 N CA -0.450 52.588 53.050 -0.020 0.000 0.848 25 N CB 0.627 39.103 38.487 -0.018 0.000 2.112 25 N HN 0.684 nan 8.380 nan 0.000 0.527 26 K N -0.035 120.357 120.400 -0.013 0.000 2.259 26 K HA 0.593 4.913 4.320 -0.000 0.000 0.252 26 K C -0.383 176.211 176.600 -0.010 0.000 0.936 26 K CA -0.598 55.682 56.287 -0.012 0.000 0.810 26 K CB 1.636 34.130 32.500 -0.010 0.000 1.143 26 K HN 0.527 nan 8.250 nan 0.000 0.427 27 R N 1.623 122.117 120.500 -0.010 0.000 2.893 27 R HA 0.217 4.557 4.340 -0.000 0.000 0.317 27 R C -0.653 175.643 176.300 -0.006 0.000 1.239 27 R CA -0.533 55.562 56.100 -0.008 0.000 1.128 27 R CB 0.003 30.298 30.300 -0.009 0.000 1.377 27 R HN 0.727 nan 8.270 nan 0.000 0.583 28 T N -1.784 112.767 114.554 -0.006 0.000 3.252 28 T HA 0.166 4.516 4.350 -0.000 0.000 0.295 28 T C 0.096 174.794 174.700 -0.004 0.000 0.897 28 T CA -0.365 61.732 62.100 -0.005 0.000 0.905 28 T CB 0.694 69.559 68.868 -0.005 0.000 1.202 28 T HN 0.105 nan 8.240 nan 0.000 0.592 29 K N 1.548 121.945 120.400 -0.005 0.000 2.177 29 K HA 0.384 4.704 4.320 -0.000 0.000 0.238 29 K C -2.408 174.190 176.600 -0.003 0.000 1.015 29 K CA -2.489 53.795 56.287 -0.004 0.000 0.922 29 K CB 0.529 33.026 32.500 -0.005 0.000 1.127 29 K HN -0.282 nan 8.250 nan 0.000 0.469 30 P HA -0.168 nan 4.420 nan 0.000 0.190 30 P C -0.494 176.805 177.300 -0.002 0.000 1.226 30 P CA 0.845 63.944 63.100 -0.002 0.000 0.849 30 P CB -0.289 31.411 31.700 -0.001 0.000 1.620 31 E N 1.294 121.493 120.200 -0.003 0.000 3.638 31 E HA 0.178 4.528 4.350 -0.000 0.000 0.289 31 E C 0.282 176.882 176.600 -0.001 0.000 1.464 31 E CA -0.375 56.024 56.400 -0.002 0.000 1.396 31 E CB 0.189 29.887 29.700 -0.004 0.000 1.303 31 E HN -0.117 nan 8.360 nan 0.000 0.785 32 K N -1.169 119.230 120.400 -0.001 0.000 3.241 32 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 32 K C -1.341 175.260 176.600 0.002 0.000 1.118 32 K CA 0.709 56.996 56.287 0.001 0.000 0.792 32 K CB -1.879 30.622 32.500 0.000 0.000 1.283 32 K HN 0.390 nan 8.250 nan 0.000 0.480 33 L N -1.329 119.896 121.223 0.003 0.000 5.170 33 L HA 0.320 4.660 4.340 -0.000 0.000 0.247 33 L C -2.147 174.726 176.870 0.006 0.000 1.124 33 L CA -0.067 54.776 54.840 0.005 0.000 1.026 33 L CB 1.296 43.358 42.059 0.004 0.000 1.752 33 L HN 0.137 nan 8.230 nan 0.000 0.456 34 E N 5.387 125.592 120.200 0.009 0.000 2.651 34 E HA 0.602 4.952 4.350 -0.000 0.000 0.360 34 E C -2.013 174.601 176.600 0.023 0.000 0.932 34 E CA -0.149 56.258 56.400 0.012 0.000 0.761 34 E CB 1.173 30.877 29.700 0.005 0.000 1.462 34 E HN 0.744 nan 8.360 nan 0.000 0.392 35 L N 0.373 121.614 121.223 0.030 0.000 2.424 35 L HA 0.745 5.085 4.340 -0.000 0.000 0.258 35 L C 0.028 176.928 176.870 0.050 0.000 0.995 35 L CA -0.905 53.965 54.840 0.050 0.000 0.821 35 L CB 2.432 44.521 42.059 0.050 0.000 1.383 35 L HN 0.229 nan 8.230 nan 0.000 0.410 36 K N -0.087 120.357 120.400 0.074 0.000 1.710 36 K HA 0.515 4.835 4.320 -0.000 0.000 0.264 36 K C -0.624 176.019 176.600 0.071 0.000 0.680 36 K CA -0.810 55.510 56.287 0.055 0.000 0.412 36 K CB 1.075 33.598 32.500 0.038 0.000 2.242 36 K HN 0.468 nan 8.250 nan 0.000 0.759 37 K N 0.098 120.527 120.400 0.048 0.000 4.485 37 K HA 0.452 4.772 4.320 -0.000 0.000 0.264 37 K C -0.405 176.230 176.600 0.059 0.000 1.023 37 K CA -0.355 55.954 56.287 0.037 0.000 1.902 37 K CB -0.090 32.365 32.500 -0.076 0.000 3.087 37 K HN 0.534 nan 8.250 nan 0.000 0.774 38 F N 1.159 121.043 119.950 -0.109 0.000 2.183 38 F HA -0.207 4.320 4.527 0.000 0.000 0.321 38 F C -0.854 174.966 175.800 0.034 0.000 1.291 38 F CA -0.377 57.564 58.000 -0.099 0.000 0.923 38 F CB -0.001 38.695 39.000 -0.507 0.000 4.122 38 F HN 0.399 nan 8.300 nan 0.000 0.155 39 D N 6.334 126.486 120.400 -0.412 0.000 2.193 39 D HA 0.552 5.192 4.640 -0.000 0.000 0.244 39 D C -2.239 174.065 176.300 0.007 0.000 1.064 39 D CA -1.890 51.846 54.000 -0.441 0.000 0.845 39 D CB 1.837 42.177 40.800 -0.767 0.000 1.148 39 D HN 0.126 nan 8.370 nan 0.000 0.464 40 P HA 0.044 nan 4.420 nan 0.000 0.285 40 P C 0.883 178.206 177.300 0.038 0.000 1.372 40 P CA -0.137 63.221 63.100 0.430 0.000 0.764 40 P CB 0.289 32.173 31.700 0.307 0.000 1.744 41 V N -1.371 118.466 119.914 -0.128 0.000 2.339 41 V HA 0.007 4.127 4.120 -0.000 0.000 0.234 41 V C 1.217 177.244 176.094 -0.111 0.000 1.053 41 V CA 1.191 63.374 62.300 -0.194 0.000 1.042 41 V CB -0.878 30.823 31.823 -0.204 0.000 0.678 41 V HN 0.009 nan 8.190 nan 0.000 0.475 42 V N -1.303 118.562 119.914 -0.082 0.000 3.345 42 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 42 V C 0.428 176.484 176.094 -0.063 0.000 1.168 42 V CA -0.606 61.652 62.300 -0.069 0.000 1.024 42 V CB 1.228 33.020 31.823 -0.051 0.000 1.211 42 V HN 0.667 nan 8.190 nan 0.000 0.461 43 R N -0.996 119.469 120.500 -0.058 0.000 4.129 43 R HA -0.172 4.168 4.340 -0.000 0.000 0.250 43 R C 0.911 177.158 176.300 -0.088 0.000 0.241 43 R CA 0.884 56.955 56.100 -0.049 0.000 0.886 43 R CB -1.380 28.907 30.300 -0.021 0.000 1.080 43 R HN 0.765 nan 8.270 nan 0.000 0.520 44 Q N -0.573 119.176 119.800 -0.085 0.000 2.471 44 Q HA 0.229 4.569 4.340 -0.000 0.000 0.207 44 Q C 0.381 176.174 176.000 -0.345 0.000 0.889 44 Q CA 0.156 55.883 55.803 -0.127 0.000 0.726 44 Q CB 0.918 29.666 28.738 0.017 0.000 2.132 44 Q HN 0.624 nan 8.270 nan 0.000 0.531 45 H N -1.493 117.585 119.070 0.013 0.000 5.342 45 H HA 0.183 4.739 4.556 -0.000 0.000 0.100 45 H C -0.349 175.021 175.328 0.069 0.000 1.318 45 H CA 0.520 56.570 56.048 0.002 0.000 0.234 45 H CB 0.067 29.810 29.762 -0.031 0.000 1.687 45 H HN 0.246 nan 8.280 nan 0.000 0.129 46 V N 1.833 121.887 119.914 0.232 0.000 3.786 46 V HA -0.324 3.796 4.120 -0.000 0.000 0.539 46 V C 0.527 176.772 176.094 0.251 0.000 0.682 46 V CA 1.308 63.716 62.300 0.180 0.000 2.102 46 V CB -0.548 31.362 31.823 0.146 0.000 2.498 46 V HN 0.751 nan 8.190 nan 0.000 0.520 47 I N 2.642 123.341 120.570 0.215 0.000 9.254 47 I HA -0.242 3.928 4.170 -0.000 0.000 0.228 47 I C -0.072 176.300 176.117 0.425 0.000 1.892 47 I CA 0.910 62.366 61.300 0.259 0.000 2.044 47 I CB -0.862 37.276 38.000 0.231 0.000 3.955 47 I HN 1.798 nan 8.210 nan 0.000 0.199 48 Y N -0.085 120.245 120.300 0.050 0.000 2.854 48 Y HA -0.095 4.455 4.550 -0.000 0.000 0.032 48 Y C 0.489 176.390 175.900 0.001 0.000 2.186 48 Y CA 0.403 58.515 58.100 0.019 0.000 1.172 48 Y CB -1.110 37.356 38.460 0.010 0.000 1.865 48 Y HN 0.444 nan 8.280 nan 0.000 0.288 49 K N 0.823 121.239 120.400 0.026 0.000 2.352 49 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 49 K C 0.814 177.419 176.600 0.008 0.000 1.038 49 K CA 0.555 56.853 56.287 0.019 0.000 1.023 49 K CB 0.276 32.774 32.500 -0.004 0.000 0.840 49 K HN 0.557 nan 8.250 nan 0.000 0.519 50 E N 0.488 120.683 120.200 -0.008 0.000 5.149 50 E HA -0.296 4.054 4.350 -0.000 0.000 0.190 50 E C 0.095 176.694 176.600 -0.001 0.000 1.519 50 E CA 1.270 57.666 56.400 -0.006 0.000 2.592 50 E CB -1.096 28.603 29.700 -0.001 0.000 2.074 50 E HN 0.274 nan 8.360 nan 0.000 0.425 51 A N 0.565 123.385 122.820 0.001 0.000 2.371 51 A HA 0.378 4.698 4.320 -0.000 0.000 0.257 51 A C 0.126 177.710 177.584 0.001 0.000 1.089 51 A CA 0.619 52.658 52.037 0.002 0.000 0.794 51 A CB 0.054 19.054 19.000 0.000 0.000 1.029 51 A HN 0.582 nan 8.150 nan 0.000 0.488 52 K N 0.064 120.466 120.400 0.002 0.000 3.244 52 K HA -0.111 4.209 4.320 -0.000 0.000 0.269 52 K C -0.219 176.383 176.600 0.004 0.000 1.150 52 K CA 0.576 56.864 56.287 0.002 0.000 0.799 52 K CB -1.864 30.636 32.500 -0.000 0.000 1.286 52 K HN 0.695 nan 8.250 nan 0.000 0.488 53 I N 0.999 121.572 120.570 0.004 0.000 2.872 53 I HA -0.077 4.093 4.170 -0.000 0.000 0.291 53 I C 1.196 177.317 176.117 0.007 0.000 1.216 53 I CA 0.239 61.542 61.300 0.006 0.000 1.424 53 I CB 0.365 38.368 38.000 0.005 0.000 1.351 53 I HN 0.222 nan 8.210 nan 0.000 0.592 54 K N 0.000 120.406 120.400 0.009 0.000 2.780 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 54 K CA 0.000 56.293 56.287 0.009 0.000 0.838 54 K CB 0.000 32.507 32.500 0.012 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543