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 2cps_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDDPAKAA FNSLQASATE YIGYAWAMVV VIVGATIGIK LFKKFTSKAS 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 4.323 4.320 0.004 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 E N 4.188 124.391 120.200 0.006 0.000 2.778 2 E HA -0.093 4.261 4.350 0.007 0.000 0.318 2 E C -0.367 176.237 176.600 0.007 0.000 1.309 2 E CA -0.248 56.156 56.400 0.006 0.000 1.419 2 E CB -1.540 28.164 29.700 0.006 0.000 1.150 2 E HN 0.337 8.700 8.360 0.005 0.000 0.492 3 G N 1.086 109.891 108.800 0.008 0.000 2.415 3 G HA2 0.080 4.045 3.960 0.009 0.000 0.317 3 G HA3 0.080 4.045 3.960 0.008 0.000 0.317 3 G C -1.026 173.880 174.900 0.010 0.000 1.152 3 G CA -0.268 44.838 45.100 0.009 0.000 0.956 3 G HN 0.273 8.500 8.290 0.007 0.068 0.458 4 D N 3.923 124.330 120.400 0.012 0.000 2.462 4 D HA -0.040 4.608 4.640 0.013 0.000 0.221 4 D C -0.853 175.457 176.300 0.017 0.000 1.173 4 D CA -0.792 53.216 54.000 0.014 0.000 0.831 4 D CB 0.320 41.129 40.800 0.014 0.000 1.001 4 D HN 0.176 8.553 8.370 0.012 0.000 0.499 5 D N 0.186 120.595 120.400 0.016 0.000 3.845 5 D HA -0.200 4.449 4.640 0.016 0.000 0.227 5 D C -1.294 175.021 176.300 0.026 0.000 1.092 5 D CA 0.107 54.118 54.000 0.019 0.000 1.148 5 D CB 0.413 41.224 40.800 0.018 0.000 0.803 5 D HN -0.206 8.098 8.370 0.014 0.074 0.395 6 P HA 0.174 4.617 4.420 0.038 0.000 0.257 6 P C -1.297 176.030 177.300 0.045 0.000 1.325 6 P CA 0.148 63.269 63.100 0.034 0.000 0.850 6 P CB 0.039 31.755 31.700 0.027 0.000 1.324 7 A N 1.425 124.269 122.820 0.039 0.000 2.109 7 A HA -0.055 4.289 4.320 0.041 0.000 0.220 7 A C 1.494 179.113 177.584 0.058 0.000 1.613 7 A CA 1.548 53.608 52.037 0.038 0.000 0.620 7 A CB 0.560 19.569 19.000 0.015 0.000 1.212 7 A HN -0.309 7.960 8.150 0.031 -0.100 0.508 8 K N -1.469 118.955 120.400 0.039 0.000 2.137 8 K HA -0.136 4.208 4.320 0.040 0.000 0.202 8 K C 1.698 178.360 176.600 0.102 0.000 1.052 8 K CA 2.210 58.526 56.287 0.048 0.000 0.961 8 K CB -0.091 32.411 32.500 0.003 0.000 0.741 8 K HN -0.406 7.991 8.250 0.023 -0.133 0.452 9 A N 0.211 123.074 122.820 0.071 0.000 1.849 9 A HA -0.347 4.010 4.320 0.063 0.000 0.217 9 A C 1.863 179.498 177.584 0.086 0.000 1.202 9 A CA 2.857 54.935 52.037 0.067 0.000 0.629 9 A CB -1.063 17.963 19.000 0.043 0.000 0.834 9 A HN -0.248 7.932 8.150 0.051 0.000 0.447 10 A N -1.608 121.261 122.820 0.082 0.000 1.903 10 A HA -0.307 4.037 4.320 0.040 0.000 0.219 10 A C 1.908 179.543 177.584 0.085 0.000 1.191 10 A CA 2.771 54.849 52.037 0.069 0.000 0.638 10 A CB -0.669 18.370 19.000 0.066 0.000 0.823 10 A HN -0.388 7.806 8.150 0.073 0.000 0.451 11 F N -1.948 118.003 119.950 0.002 0.000 2.171 11 F HA -0.370 4.159 4.527 0.002 0.000 0.300 11 F C 1.535 177.336 175.800 0.001 0.000 1.090 11 F CA 3.376 61.377 58.000 0.001 0.000 1.293 11 F CB 0.282 39.282 39.000 -0.000 0.000 1.013 11 F HN -0.733 7.727 8.300 0.272 0.003 0.486 12 N N -1.250 117.598 118.700 0.246 0.000 2.331 12 N HA -0.212 4.643 4.740 0.192 0.000 0.180 12 N C 2.146 177.688 175.510 0.054 0.000 1.019 12 N CA 2.750 55.890 53.050 0.150 0.000 0.881 12 N CB -0.016 38.540 38.487 0.115 0.000 0.972 12 N HN 0.182 8.603 8.380 0.242 0.104 0.435 13 S N 0.466 116.186 115.700 0.033 0.000 2.442 13 S HA -0.238 4.241 4.470 0.015 0.000 0.236 13 S C 0.677 175.263 174.600 -0.024 0.000 1.007 13 S CA 2.994 61.197 58.200 0.006 0.000 0.965 13 S CB -0.241 62.962 63.200 0.005 0.000 0.773 13 S HN 0.389 8.499 8.310 0.054 0.232 0.504 14 L N -0.851 120.330 121.223 -0.070 0.000 2.127 14 L HA -0.016 4.279 4.340 -0.076 0.000 0.203 14 L C 1.989 178.819 176.870 -0.067 0.000 1.080 14 L CA 1.858 56.636 54.840 -0.104 0.000 0.768 14 L CB 0.075 42.002 42.059 -0.221 0.000 0.924 14 L HN -0.877 7.145 8.230 -0.084 0.157 0.444 15 Q N 0.721 120.490 119.800 -0.052 0.000 2.224 15 Q HA -0.251 4.076 4.340 -0.021 0.000 0.203 15 Q C 1.431 177.434 176.000 0.005 0.000 0.970 15 Q CA 2.231 58.026 55.803 -0.013 0.000 0.865 15 Q CB -0.268 28.484 28.738 0.023 0.000 0.922 15 Q HN -0.398 7.838 8.270 -0.058 0.000 0.445 16 A N -3.351 119.475 122.820 0.010 0.000 2.239 16 A HA -0.085 4.250 4.320 0.025 0.000 0.209 16 A C 0.464 178.065 177.584 0.029 0.000 1.171 16 A CA 0.992 53.042 52.037 0.022 0.000 0.768 16 A CB -0.391 18.623 19.000 0.024 0.000 0.790 16 A HN -0.399 7.721 8.150 0.005 0.033 0.478 17 S N -0.647 115.066 115.700 0.021 0.000 2.699 17 S HA 0.021 4.508 4.470 0.030 0.000 0.251 17 S C -0.879 173.753 174.600 0.053 0.000 1.179 17 S CA -1.309 56.908 58.200 0.028 0.000 1.200 17 S CB -0.477 62.729 63.200 0.009 0.000 0.848 17 S HN -0.596 7.525 8.310 0.008 0.195 0.472 18 A N 1.898 124.767 122.820 0.081 0.000 3.175 18 A HA 0.296 4.704 4.320 0.147 0.000 0.289 18 A C 0.054 177.738 177.584 0.165 0.000 1.429 18 A CA -1.333 50.793 52.037 0.149 0.000 1.155 18 A CB -0.956 18.152 19.000 0.180 0.000 1.169 18 A HN -0.689 7.398 8.150 0.070 0.106 0.574 19 T N 1.606 116.223 114.554 0.105 0.000 3.098 19 T HA -0.275 4.116 4.350 0.069 0.000 0.266 19 T C 0.072 174.813 174.700 0.067 0.000 1.145 19 T CA 1.538 63.681 62.100 0.071 0.000 1.092 19 T CB 0.231 69.120 68.868 0.035 0.000 0.908 19 T HN -0.284 7.955 8.240 0.084 0.052 0.526 20 E N -1.473 118.792 120.200 0.109 0.000 2.478 20 E HA -0.029 4.357 4.350 0.060 0.000 0.194 20 E C 0.272 176.897 176.600 0.042 0.000 1.045 20 E CA 0.555 56.995 56.400 0.067 0.000 0.868 20 E CB -0.402 29.312 29.700 0.024 0.000 0.885 20 E HN 0.464 8.837 8.360 0.155 0.080 0.505 21 Y N -3.423 116.964 120.300 0.146 0.000 2.430 21 Y HA 0.058 4.792 4.550 0.307 0.000 0.248 21 Y C 0.397 176.371 175.900 0.123 0.000 1.108 21 Y CA 0.798 59.007 58.100 0.180 0.000 1.264 21 Y CB 2.297 40.831 38.460 0.122 0.000 1.172 21 Y HN -0.466 7.825 8.280 0.304 0.170 0.520 22 I N 0.398 121.077 120.570 0.183 0.000 2.206 22 I HA -0.133 4.153 4.170 0.193 0.000 0.292 22 I C 0.013 176.140 176.117 0.016 0.000 1.156 22 I CA 0.068 61.448 61.300 0.133 0.000 1.356 22 I CB -3.022 35.044 38.000 0.110 0.000 1.494 22 I HN -0.678 7.628 8.210 0.159 0.000 0.601 23 G N 2.722 111.515 108.800 -0.011 0.000 4.308 23 G HA2 0.054 3.963 3.960 -0.086 0.000 0.198 23 G HA3 0.054 3.739 3.960 -0.458 0.000 0.198 23 G C 0.198 175.020 174.900 -0.130 0.000 0.980 23 G CA 0.942 45.926 45.100 -0.193 0.000 0.961 23 G HN -0.552 7.759 8.290 0.099 0.038 0.318 24 Y N 3.202 123.563 120.300 0.102 0.000 2.352 24 Y HA -0.201 4.396 4.550 0.079 0.000 0.292 24 Y C 1.190 177.163 175.900 0.122 0.000 1.136 24 Y CA 1.765 59.917 58.100 0.086 0.000 1.227 24 Y CB -0.719 37.758 38.460 0.029 0.000 0.991 24 Y HN -0.079 7.893 8.280 -0.512 0.000 0.545 25 A N -0.561 122.421 122.820 0.270 0.000 1.969 25 A HA -0.243 4.178 4.320 0.168 0.000 0.218 25 A C 1.574 179.237 177.584 0.131 0.000 1.169 25 A CA 2.706 54.854 52.037 0.185 0.000 0.635 25 A CB -1.158 17.939 19.000 0.162 0.000 0.810 25 A HN -0.223 8.053 8.150 0.261 0.031 0.445 26 W N -0.967 120.357 121.300 0.040 0.000 2.381 26 W HA -0.408 4.266 4.660 0.023 0.000 0.301 26 W C 1.380 177.916 176.519 0.027 0.000 1.205 26 W CA 4.386 61.743 57.345 0.020 0.000 1.285 26 W CB -0.090 29.367 29.460 -0.006 0.000 1.133 26 W HN -0.790 7.490 8.180 0.374 0.124 0.521 27 A N -1.735 121.255 122.820 0.283 0.000 1.933 27 A HA -0.370 4.070 4.320 0.199 0.000 0.218 27 A C 2.027 179.687 177.584 0.126 0.000 1.175 27 A CA 2.799 54.950 52.037 0.191 0.000 0.628 27 A CB -0.807 18.293 19.000 0.167 0.000 0.814 27 A HN -0.584 7.737 8.150 0.285 0.000 0.444 28 M N -1.768 117.896 119.600 0.107 0.000 2.175 28 M HA -0.284 4.232 4.480 0.059 0.000 0.264 28 M C 1.952 178.262 176.300 0.016 0.000 1.063 28 M CA 2.045 57.381 55.300 0.060 0.000 1.119 28 M CB -0.161 32.476 32.600 0.061 0.000 1.377 28 M HN -0.663 7.604 8.290 0.136 0.105 0.415 29 V N -0.663 119.236 119.914 -0.025 0.000 2.332 29 V HA -0.485 3.578 4.120 -0.094 0.000 0.248 29 V C 1.860 177.930 176.094 -0.040 0.000 1.055 29 V CA 4.336 66.578 62.300 -0.096 0.000 1.038 29 V CB -0.799 30.858 31.823 -0.278 0.000 0.651 29 V HN -0.424 7.650 8.190 -0.015 0.107 0.450 30 V N -0.333 119.594 119.914 0.022 0.000 2.490 30 V HA -0.412 3.734 4.120 0.044 0.000 0.250 30 V C 2.186 178.300 176.094 0.035 0.000 1.061 30 V CA 4.069 66.400 62.300 0.052 0.000 1.064 30 V CB -0.716 31.170 31.823 0.105 0.000 0.670 30 V HN -0.645 7.578 8.190 0.056 0.000 0.461 31 V N -1.401 118.533 119.914 0.032 0.000 3.141 31 V HA -0.295 3.840 4.120 0.026 0.000 0.265 31 V C 0.751 176.850 176.094 0.010 0.000 1.126 31 V CA 3.308 65.623 62.300 0.023 0.000 1.141 31 V CB -0.250 31.589 31.823 0.027 0.000 0.743 31 V HN -0.672 7.419 8.190 0.038 0.122 0.492 32 I N -1.601 118.969 120.570 -0.000 0.000 2.556 32 I HA -0.270 3.897 4.170 -0.006 0.000 0.251 32 I C 1.048 177.161 176.117 -0.007 0.000 1.105 32 I CA 2.777 64.071 61.300 -0.009 0.000 1.436 32 I CB 0.650 38.635 38.000 -0.025 0.000 1.139 32 I HN -0.432 7.572 8.210 -0.003 0.204 0.438 33 V N -1.324 118.586 119.914 -0.008 0.000 2.283 33 V HA -0.165 3.954 4.120 -0.002 0.000 0.239 33 V C 2.338 178.441 176.094 0.014 0.000 1.035 33 V CA 3.820 66.120 62.300 -0.000 0.000 1.018 33 V CB 0.212 32.031 31.823 -0.006 0.000 0.658 33 V HN -0.069 8.113 8.190 -0.013 0.000 0.459 34 G N -0.795 108.019 108.800 0.022 0.000 2.517 34 G HA2 -0.384 3.597 3.960 0.034 0.000 0.222 34 G HA3 -0.384 3.650 3.960 0.035 -0.053 0.222 34 G C 0.278 175.193 174.900 0.025 0.000 1.109 34 G CA 2.496 47.614 45.100 0.030 0.000 0.746 34 G HN -0.103 8.200 8.290 0.022 0.000 0.576 35 A N 0.420 123.251 122.820 0.017 0.000 2.066 35 A HA -0.097 4.228 4.320 0.009 0.000 0.218 35 A C 1.655 179.247 177.584 0.013 0.000 1.157 35 A CA 2.390 54.433 52.037 0.011 0.000 0.670 35 A CB -0.717 18.286 19.000 0.005 0.000 0.804 35 A HN -0.315 7.801 8.150 0.015 0.044 0.453 36 T N 0.890 115.454 114.554 0.018 0.000 2.852 36 T HA -0.130 4.233 4.350 0.021 0.000 0.256 36 T C 1.404 176.127 174.700 0.038 0.000 1.038 36 T CA 3.694 65.808 62.100 0.023 0.000 1.141 36 T CB 0.087 68.966 68.868 0.018 0.000 0.869 36 T HN 0.183 8.252 8.240 0.016 0.181 0.439 37 I N 0.623 121.217 120.570 0.040 0.000 2.300 37 I HA -0.578 3.625 4.170 0.054 0.000 0.252 37 I C 1.691 177.851 176.117 0.071 0.000 1.119 37 I CA 3.898 65.230 61.300 0.053 0.000 1.384 37 I CB -0.554 37.476 38.000 0.049 0.000 1.062 37 I HN -0.570 7.659 8.210 0.033 0.000 0.426 38 G N -0.626 108.209 108.800 0.058 0.000 2.484 38 G HA2 -0.312 3.695 3.960 0.079 0.000 0.215 38 G HA3 -0.312 3.667 3.960 0.032 0.000 0.215 38 G C 0.894 175.848 174.900 0.089 0.000 1.219 38 G CA 2.006 47.144 45.100 0.062 0.000 0.791 38 G HN -0.654 7.638 8.290 0.042 0.024 0.550 39 I N 1.540 122.143 120.570 0.055 0.000 2.361 39 I HA -0.522 3.681 4.170 0.054 0.000 0.251 39 I C 1.693 177.901 176.117 0.152 0.000 1.133 39 I CA 3.333 64.678 61.300 0.075 0.000 1.413 39 I CB -0.097 37.920 38.000 0.028 0.000 1.073 39 I HN -0.899 7.329 8.210 0.031 0.000 0.424 40 K N 0.026 120.494 120.400 0.113 0.000 2.026 40 K HA -0.343 4.035 4.320 0.096 0.000 0.208 40 K C 2.115 178.800 176.600 0.141 0.000 1.048 40 K CA 3.343 59.693 56.287 0.106 0.000 0.929 40 K CB -0.224 32.318 32.500 0.070 0.000 0.713 40 K HN 0.314 8.488 8.250 0.085 0.127 0.439 41 L N -1.731 119.592 121.223 0.167 0.000 2.187 41 L HA -0.375 4.065 4.340 0.167 0.000 0.213 41 L C 2.061 179.121 176.870 0.316 0.000 1.100 41 L CA 2.627 57.598 54.840 0.219 0.000 0.765 41 L CB -0.229 41.965 42.059 0.225 0.000 0.904 41 L HN -0.167 8.041 8.230 0.146 0.110 0.437 42 F N -0.169 119.858 119.950 0.129 0.000 2.163 42 F HA -0.399 4.221 4.527 0.156 0.000 0.297 42 F C 1.471 177.345 175.800 0.124 0.000 1.094 42 F CA 3.777 61.852 58.000 0.125 0.000 1.290 42 F CB 0.120 39.160 39.000 0.066 0.000 1.017 42 F HN -0.620 7.760 8.300 0.377 0.146 0.483 43 K N -0.623 119.901 120.400 0.207 0.000 2.097 43 K HA -0.269 4.102 4.320 0.086 0.000 0.206 43 K C 2.432 179.044 176.600 0.021 0.000 1.049 43 K CA 2.538 58.882 56.287 0.095 0.000 0.933 43 K CB -0.552 32.005 32.500 0.095 0.000 0.717 43 K HN -0.555 7.771 8.250 0.261 0.081 0.442 44 K N -1.182 119.230 120.400 0.019 0.000 2.002 44 K HA -0.241 4.033 4.320 -0.076 0.000 0.209 44 K C 2.843 179.358 176.600 -0.140 0.000 1.048 44 K CA 2.754 58.995 56.287 -0.077 0.000 0.930 44 K CB -0.421 32.008 32.500 -0.119 0.000 0.714 44 K HN -0.764 7.517 8.250 0.069 0.011 0.438 45 F N -3.558 116.326 119.950 -0.109 0.000 2.325 45 F HA -0.150 4.317 4.527 -0.100 0.000 0.299 45 F C 0.926 176.609 175.800 -0.195 0.000 1.090 45 F CA 2.845 60.756 58.000 -0.148 0.000 1.392 45 F CB 0.411 39.300 39.000 -0.186 0.000 1.053 45 F HN -0.595 7.791 8.300 0.143 0.000 0.521 46 T N -5.825 108.684 114.554 -0.074 0.000 3.060 46 T HA 0.021 4.302 4.350 -0.115 0.000 0.249 46 T C 0.997 175.665 174.700 -0.054 0.000 1.079 46 T CA 1.276 63.302 62.100 -0.122 0.000 1.013 46 T CB 0.391 69.120 68.868 -0.233 0.000 0.975 46 T HN -0.262 7.802 8.240 -0.078 0.129 0.518 47 S N -0.534 115.140 115.700 -0.043 0.000 2.578 47 S HA 0.047 4.504 4.470 -0.021 0.000 0.231 47 S C 0.838 175.413 174.600 -0.042 0.000 0.994 47 S CA 0.420 58.601 58.200 -0.032 0.000 0.956 47 S CB 0.671 63.858 63.200 -0.022 0.000 0.870 47 S HN -0.197 7.906 8.310 -0.051 0.176 0.494 48 K N 1.997 122.365 120.400 -0.053 0.000 1.985 48 K HA -0.177 4.099 4.320 -0.073 0.000 0.210 48 K C 0.056 176.635 176.600 -0.036 0.000 1.047 48 K CA 0.841 57.093 56.287 -0.058 0.000 0.932 48 K CB 0.033 32.496 32.500 -0.062 0.000 0.716 48 K HN -0.187 7.969 8.250 -0.051 0.063 0.439 49 A N -1.108 121.697 122.820 -0.024 0.000 2.560 49 A HA -0.246 4.067 4.320 -0.012 0.000 0.299 49 A C -0.029 177.545 177.584 -0.016 0.000 1.484 49 A CA 0.286 52.314 52.037 -0.016 0.000 0.749 49 A CB -1.710 17.282 19.000 -0.014 0.000 1.072 49 A HN 0.128 8.265 8.150 -0.022 0.000 0.426 50 S N 0.000 115.691 115.700 -0.015 0.000 0.000 50 S HA 0.000 4.459 4.470 -0.018 0.000 0.000 50 S CA 0.000 58.191 58.200 -0.014 0.000 0.000 50 S CB 0.000 63.192 63.200 -0.013 0.000 0.000 50 S HN 0.000 8.301 8.310 -0.014 0.000 0.000