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 3e1a_1_Q DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.124 176.117 0.011 0.000 1.063 3 I CA 0.000 61.308 61.300 0.013 0.000 1.566 3 I CB 0.000 38.006 38.000 0.010 0.000 1.214 4 K N 1.831 122.236 120.400 0.010 0.000 2.265 4 K HA 0.864 5.184 4.320 -0.000 0.000 0.267 4 K C -1.021 175.585 176.600 0.010 0.000 0.994 4 K CA -0.726 55.566 56.287 0.007 0.000 0.860 4 K CB 2.892 35.395 32.500 0.004 0.000 1.099 4 K HN 0.025 nan 8.250 nan 0.000 0.448 5 V N 4.408 124.328 119.914 0.010 0.000 2.509 5 V HA 0.258 4.378 4.120 -0.000 0.000 0.289 5 V C -0.052 176.045 176.094 0.004 0.000 1.026 5 V CA -1.154 61.155 62.300 0.015 0.000 0.872 5 V CB 1.164 33.004 31.823 0.028 0.000 1.017 5 V HN 0.698 nan 8.190 nan 0.000 0.436 6 R N 2.562 123.063 120.500 0.000 0.000 2.811 6 R HA 0.303 4.643 4.340 -0.000 0.000 0.265 6 R C 0.054 176.341 176.300 -0.022 0.000 1.026 6 R CA 0.191 56.284 56.100 -0.010 0.000 1.142 6 R CB 0.674 30.969 30.300 -0.008 0.000 1.027 6 R HN 0.714 nan 8.270 nan 0.000 0.465 7 E N 0.743 120.917 120.200 -0.043 0.000 2.277 7 E HA 0.228 4.578 4.350 -0.000 0.000 0.266 7 E C -0.621 175.935 176.600 -0.074 0.000 0.901 7 E CA -0.900 55.454 56.400 -0.077 0.000 0.782 7 E CB 2.098 31.727 29.700 -0.119 0.000 1.228 7 E HN 0.301 nan 8.360 nan 0.000 0.424 8 N N 0.766 119.412 118.700 -0.090 0.000 2.430 8 N HA 0.087 4.827 4.740 -0.000 0.000 0.298 8 N C -0.555 174.915 175.510 -0.068 0.000 1.130 8 N CA -0.084 52.937 53.050 -0.048 0.000 0.894 8 N CB 0.857 39.338 38.487 -0.010 0.000 1.209 8 N HN 0.616 nan 8.380 nan 0.000 0.503 9 E N -1.291 118.918 120.200 0.014 0.000 2.971 9 E HA -0.181 4.169 4.350 -0.000 0.000 0.271 9 E C -1.757 174.885 176.600 0.070 0.000 1.053 9 E CA 0.404 56.861 56.400 0.094 0.000 0.817 9 E CB -1.165 28.677 29.700 0.237 0.000 1.410 9 E HN 0.597 nan 8.360 nan 0.000 0.445 10 P HA -0.142 nan 4.420 nan 0.000 0.237 10 P C 0.160 177.415 177.300 -0.075 0.000 1.149 10 P CA 0.532 63.533 63.100 -0.166 0.000 1.254 10 P CB -1.123 30.506 31.700 -0.118 0.000 1.382 11 F N -0.057 119.896 119.950 0.006 0.000 2.707 11 F HA 0.164 4.691 4.527 -0.000 0.000 0.299 11 F C 0.409 176.211 175.800 0.003 0.000 1.259 11 F CA -0.961 57.041 58.000 0.004 0.000 1.437 11 F CB -1.106 37.897 39.000 0.005 0.000 1.071 11 F HN 0.154 nan 8.300 nan 0.000 0.518 12 D N 0.382 120.687 120.400 -0.158 0.000 2.927 12 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 12 D C 0.809 176.980 176.300 -0.216 0.000 1.163 12 D CA 0.716 54.633 54.000 -0.139 0.000 0.801 12 D CB -0.803 39.981 40.800 -0.026 0.000 0.975 12 D HN 0.210 nan 8.370 nan 0.000 0.413 13 V N 1.414 121.051 119.914 -0.461 0.000 2.358 13 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 13 V C 2.258 178.262 176.094 -0.149 0.000 1.047 13 V CA 1.697 63.704 62.300 -0.488 0.000 1.035 13 V CB -1.044 30.418 31.823 -0.602 0.000 0.658 13 V HN 1.316 nan 8.190 nan 0.000 0.452 14 A N -0.642 122.101 122.820 -0.127 0.000 2.925 14 A HA -0.222 4.098 4.320 -0.000 0.000 0.265 14 A C 1.064 178.609 177.584 -0.066 0.000 1.419 14 A CA 0.969 52.960 52.037 -0.076 0.000 0.807 14 A CB -1.983 16.987 19.000 -0.050 0.000 1.043 14 A HN 0.495 nan 8.150 nan 0.000 0.600 15 L N 0.758 121.950 121.223 -0.052 0.000 2.291 15 L HA -0.022 4.317 4.340 -0.000 0.000 0.214 15 L C 2.502 179.380 176.870 0.014 0.000 1.120 15 L CA 2.164 57.010 54.840 0.009 0.000 0.799 15 L CB -0.537 41.556 42.059 0.057 0.000 0.925 15 L HN 0.682 nan 8.230 nan 0.000 0.446 16 R N 0.416 120.905 120.500 -0.019 0.000 2.459 16 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 16 R C 1.643 177.915 176.300 -0.046 0.000 1.178 16 R CA 1.494 57.584 56.100 -0.016 0.000 1.072 16 R CB -1.057 29.224 30.300 -0.031 0.000 0.829 16 R HN 0.589 nan 8.270 nan 0.000 0.492 17 R N -0.442 119.966 120.500 -0.153 0.000 2.246 17 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 17 R C 0.970 177.075 176.300 -0.326 0.000 0.984 17 R CA 0.579 56.503 56.100 -0.293 0.000 1.015 17 R CB -0.256 29.781 30.300 -0.439 0.000 0.930 17 R HN 0.248 nan 8.270 nan 0.000 0.475 18 F N 1.919 121.864 119.950 -0.007 0.000 2.615 18 F HA 0.154 4.681 4.527 -0.000 0.000 0.297 18 F C 1.703 177.500 175.800 -0.005 0.000 1.124 18 F CA 0.366 58.363 58.000 -0.005 0.000 1.451 18 F CB 0.243 39.240 39.000 -0.005 0.000 1.103 18 F HN -0.163 nan 8.300 nan 0.000 0.569 19 K N 0.633 121.103 120.400 0.115 0.000 2.519 19 K HA -0.138 4.182 4.320 -0.000 0.000 0.196 19 K C 1.825 178.447 176.600 0.037 0.000 1.041 19 K CA 0.495 56.822 56.287 0.067 0.000 0.954 19 K CB -0.551 31.976 32.500 0.045 0.000 0.774 19 K HN 0.306 nan 8.250 nan 0.000 0.480 20 R N 0.871 121.382 120.500 0.019 0.000 2.249 20 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 20 R C 2.127 178.443 176.300 0.026 0.000 1.121 20 R CA 0.944 57.049 56.100 0.008 0.000 0.997 20 R CB -0.044 30.244 30.300 -0.020 0.000 0.867 20 R HN 0.050 nan 8.270 nan 0.000 0.465 21 S N -0.988 114.743 115.700 0.052 0.000 2.359 21 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 21 S C 1.736 176.355 174.600 0.033 0.000 1.039 21 S CA 1.538 59.770 58.200 0.053 0.000 1.042 21 S CB -0.162 63.081 63.200 0.071 0.000 0.915 21 S HN 0.664 nan 8.310 nan 0.000 0.439 22 C N -0.914 118.403 119.300 0.029 0.000 3.095 22 C HA 0.389 4.848 4.460 -0.000 0.000 0.350 22 C C 2.126 177.126 174.990 0.017 0.000 2.039 22 C CA 0.354 59.384 59.018 0.019 0.000 1.926 22 C CB -1.170 26.579 27.740 0.016 0.000 1.978 22 C HN 0.609 nan 8.230 nan 0.000 0.639 23 E N 1.204 121.415 120.200 0.018 0.000 2.097 23 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 23 E C 1.880 178.487 176.600 0.012 0.000 1.000 23 E CA 1.489 57.897 56.400 0.014 0.000 0.804 23 E CB -0.209 29.500 29.700 0.015 0.000 0.740 23 E HN 0.599 nan 8.360 nan 0.000 0.454 24 K N -0.173 120.235 120.400 0.013 0.000 2.116 24 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 24 K C 1.789 178.392 176.600 0.005 0.000 1.052 24 K CA 1.078 57.370 56.287 0.007 0.000 0.952 24 K CB 0.142 32.646 32.500 0.006 0.000 0.729 24 K HN 0.076 nan 8.250 nan 0.000 0.446 25 A N -0.560 122.264 122.820 0.006 0.000 2.026 25 A HA 0.213 4.533 4.320 -0.000 0.000 0.201 25 A C 2.062 179.650 177.584 0.008 0.000 1.318 25 A CA 0.591 52.630 52.037 0.004 0.000 0.857 25 A CB -0.127 18.874 19.000 0.001 0.000 0.939 25 A HN 0.381 nan 8.150 nan 0.000 0.476 26 G N 0.333 109.138 108.800 0.010 0.000 2.464 26 G HA2 0.019 3.979 3.960 -0.000 0.000 0.217 26 G HA3 0.019 3.979 3.960 -0.000 0.000 0.217 26 G C 1.386 176.294 174.900 0.013 0.000 1.138 26 G CA 1.360 46.466 45.100 0.011 0.000 0.793 26 G HN 0.944 nan 8.290 nan 0.000 0.539 27 V N -0.908 119.013 119.914 0.012 0.000 3.186 27 V HA 0.084 4.204 4.120 -0.000 0.000 0.270 27 V C 2.109 178.213 176.094 0.016 0.000 1.149 27 V CA 0.947 63.254 62.300 0.012 0.000 1.160 27 V CB -0.551 31.277 31.823 0.009 0.000 0.758 27 V HN 0.325 nan 8.190 nan 0.000 0.516 28 L N 0.147 121.382 121.223 0.020 0.000 2.591 28 L HA 0.311 4.651 4.340 -0.000 0.000 0.228 28 L C 2.685 179.593 176.870 0.064 0.000 1.133 28 L CA 0.550 55.408 54.840 0.029 0.000 0.880 28 L CB -0.582 41.489 42.059 0.021 0.000 1.033 28 L HN 0.384 nan 8.230 nan 0.000 0.450 29 A N 0.744 123.599 122.820 0.060 0.000 1.908 29 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 29 A C 2.162 179.836 177.584 0.150 0.000 1.181 29 A CA 1.752 53.834 52.037 0.075 0.000 0.627 29 A CB -0.149 18.864 19.000 0.022 0.000 0.818 29 A HN 0.477 nan 8.150 nan 0.000 0.445 30 E N -0.946 119.323 120.200 0.115 0.000 2.042 30 E HA 0.102 4.452 4.350 -0.000 0.000 0.189 30 E C -0.256 176.404 176.600 0.099 0.000 0.974 30 E CA 0.744 57.230 56.400 0.143 0.000 0.806 30 E CB 0.043 29.767 29.700 0.040 0.000 0.769 30 E HN 0.351 nan 8.360 nan 0.000 0.451 31 V N 2.237 122.158 119.914 0.012 0.000 2.495 31 V HA 0.323 4.442 4.120 -0.000 0.000 0.298 31 V C 0.457 176.513 176.094 -0.063 0.000 1.031 31 V CA -0.648 61.614 62.300 -0.063 0.000 0.871 31 V CB 1.527 33.327 31.823 -0.037 0.000 0.988 31 V HN 0.304 nan 8.190 nan 0.000 0.432 32 R N 4.119 124.553 120.500 -0.110 0.000 3.578 32 R HA 0.317 4.657 4.340 -0.000 0.000 0.131 32 R C 1.028 177.282 176.300 -0.077 0.000 0.722 32 R CA -0.236 55.809 56.100 -0.093 0.000 1.328 32 R CB 0.257 30.484 30.300 -0.122 0.000 1.650 32 R HN 0.506 nan 8.270 nan 0.000 0.485 33 R N 1.665 122.111 120.500 -0.089 0.000 2.107 33 R HA 0.248 4.588 4.340 -0.000 0.000 0.195 33 R C 0.111 176.406 176.300 -0.008 0.000 1.214 33 R CA 0.583 56.656 56.100 -0.044 0.000 1.129 33 R CB -0.478 29.797 30.300 -0.041 0.000 1.045 33 R HN 0.370 nan 8.270 nan 0.000 0.489 34 R N 1.807 122.326 120.500 0.030 0.000 1.168 34 R HA -0.153 4.186 4.340 -0.000 0.000 0.418 34 R C -1.126 175.059 176.300 -0.192 0.000 1.353 34 R CA 0.651 56.769 56.100 0.032 0.000 1.272 34 R CB -0.831 29.495 30.300 0.044 0.000 3.598 34 R HN 0.347 nan 8.270 nan 0.000 0.493 35 E N 2.351 122.258 120.200 -0.488 0.000 2.790 35 E HA 0.206 4.556 4.350 -0.000 0.000 0.256 35 E C 0.467 176.612 176.600 -0.758 0.000 1.246 35 E CA -0.301 55.689 56.400 -0.683 0.000 1.041 35 E CB 0.095 29.310 29.700 -0.807 0.000 1.272 35 E HN 0.516 nan 8.360 nan 0.000 0.603 36 F N -0.493 119.220 119.950 -0.396 0.000 2.234 36 F HA -0.125 4.401 4.527 -0.000 0.000 0.299 36 F C 0.726 176.428 175.800 -0.163 0.000 1.087 36 F CA 0.949 58.822 58.000 -0.212 0.000 1.340 36 F CB -0.403 38.527 39.000 -0.116 0.000 1.031 36 F HN 0.540 nan 8.300 nan 0.000 0.500 37 Y N -1.310 119.075 120.300 0.141 0.000 2.798 37 Y HA -0.427 4.123 4.550 -0.000 0.000 0.472 37 Y C 1.277 177.232 175.900 0.093 0.000 1.128 37 Y CA 0.742 58.895 58.100 0.087 0.000 2.775 37 Y CB -1.663 36.824 38.460 0.045 0.000 1.152 37 Y HN 0.152 nan 8.280 nan 0.000 0.616 38 E N 4.851 125.192 120.200 0.235 0.000 2.383 38 E HA 0.161 4.511 4.350 -0.000 0.000 0.264 38 E C 0.520 177.186 176.600 0.109 0.000 1.050 38 E CA 0.474 56.957 56.400 0.139 0.000 0.896 38 E CB 1.486 31.249 29.700 0.105 0.000 0.982 38 E HN 0.708 nan 8.360 nan 0.000 0.424 39 K N 0.856 121.293 120.400 0.063 0.000 3.493 39 K HA -0.093 4.227 4.320 -0.000 0.000 0.295 39 K C -1.708 174.880 176.600 -0.020 0.000 1.356 39 K CA 0.995 57.298 56.287 0.027 0.000 0.942 39 K CB -2.310 30.211 32.500 0.035 0.000 1.365 39 K HN 0.543 nan 8.250 nan 0.000 0.472 40 P HA 0.006 nan 4.420 nan 0.000 0.251 40 P C 1.289 178.540 177.300 -0.082 0.000 1.223 40 P CA 1.395 64.426 63.100 -0.115 0.000 0.796 40 P CB 0.488 32.102 31.700 -0.142 0.000 1.068 41 T N -2.573 111.956 114.554 -0.040 0.000 2.706 41 T HA -0.077 4.273 4.350 -0.000 0.000 0.255 41 T C 1.903 176.584 174.700 -0.033 0.000 1.048 41 T CA 1.690 63.772 62.100 -0.030 0.000 1.153 41 T CB -1.726 67.135 68.868 -0.010 0.000 0.865 41 T HN -0.097 nan 8.240 nan 0.000 0.414 42 T N 1.525 116.063 114.554 -0.027 0.000 2.977 42 T HA -0.003 4.346 4.350 -0.000 0.000 0.271 42 T C 1.892 176.569 174.700 -0.039 0.000 1.105 42 T CA 0.770 62.853 62.100 -0.027 0.000 1.116 42 T CB -0.332 68.524 68.868 -0.019 0.000 0.878 42 T HN 0.353 nan 8.240 nan 0.000 0.509 43 E N 1.369 121.535 120.200 -0.056 0.000 2.106 43 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 43 E C 2.390 178.943 176.600 -0.078 0.000 0.984 43 E CA 0.849 57.203 56.400 -0.076 0.000 0.806 43 E CB -0.054 29.575 29.700 -0.119 0.000 0.750 43 E HN 0.473 nan 8.360 nan 0.000 0.458 44 R N 0.520 120.974 120.500 -0.077 0.000 2.094 44 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 44 R C 2.442 178.714 176.300 -0.046 0.000 1.137 44 R CA 1.806 57.867 56.100 -0.065 0.000 0.943 44 R CB -0.229 30.037 30.300 -0.056 0.000 0.850 44 R HN -0.038 nan 8.270 nan 0.000 0.433 45 K N 0.503 120.881 120.400 -0.037 0.000 2.366 45 K HA -0.080 4.239 4.320 -0.000 0.000 0.198 45 K C 2.073 178.657 176.600 -0.027 0.000 1.044 45 K CA 0.573 56.843 56.287 -0.028 0.000 0.973 45 K CB 0.116 32.603 32.500 -0.022 0.000 0.767 45 K HN 0.017 nan 8.250 nan 0.000 0.475 46 R N 0.175 120.655 120.500 -0.032 0.000 2.073 46 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 46 R C 2.081 178.364 176.300 -0.030 0.000 1.134 46 R CA 1.476 57.559 56.100 -0.030 0.000 0.952 46 R CB -0.333 29.947 30.300 -0.034 0.000 0.850 46 R HN 0.235 nan 8.270 nan 0.000 0.433 47 A N 1.819 124.617 122.820 -0.037 0.000 1.948 47 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 47 A C 2.025 179.594 177.584 -0.026 0.000 1.177 47 A CA 1.728 53.744 52.037 -0.035 0.000 0.636 47 A CB -0.677 18.295 19.000 -0.046 0.000 0.815 47 A HN 0.289 nan 8.150 nan 0.000 0.449 48 K N 0.095 120.481 120.400 -0.023 0.000 2.293 48 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 48 K C 1.718 178.310 176.600 -0.015 0.000 1.045 48 K CA 1.574 57.851 56.287 -0.018 0.000 0.933 48 K CB -0.369 32.121 32.500 -0.016 0.000 0.736 48 K HN 0.465 nan 8.250 nan 0.000 0.463 49 A N 0.210 123.021 122.820 -0.015 0.000 2.095 49 A HA -0.008 4.311 4.320 -0.000 0.000 0.212 49 A C 1.937 179.514 177.584 -0.012 0.000 1.162 49 A CA 0.973 53.003 52.037 -0.013 0.000 0.753 49 A CB -0.189 18.803 19.000 -0.013 0.000 0.840 49 A HN 0.473 nan 8.150 nan 0.000 0.468 50 S N -0.416 115.276 115.700 -0.014 0.000 2.489 50 S HA 0.270 4.740 4.470 -0.000 0.000 0.228 50 S C 1.531 176.125 174.600 -0.011 0.000 0.995 50 S CA 0.842 59.035 58.200 -0.013 0.000 0.934 50 S CB -0.111 63.080 63.200 -0.015 0.000 0.771 50 S HN 0.747 nan 8.310 nan 0.000 0.522 51 A N 0.630 123.444 122.820 -0.011 0.000 2.308 51 A HA 0.489 4.809 4.320 -0.000 0.000 0.217 51 A C 1.807 179.387 177.584 -0.007 0.000 1.216 51 A CA 0.240 52.271 52.037 -0.009 0.000 0.864 51 A CB -0.467 18.527 19.000 -0.011 0.000 0.902 51 A HN 0.403 nan 8.150 nan 0.000 0.499 52 V N -0.082 119.828 119.914 -0.007 0.000 2.688 52 V HA -0.120 3.999 4.120 -0.000 0.000 0.256 52 V C 1.090 177.181 176.094 -0.004 0.000 1.084 52 V CA 1.445 63.742 62.300 -0.006 0.000 1.103 52 V CB -0.604 31.215 31.823 -0.005 0.000 0.688 52 V HN 0.360 nan 8.190 nan 0.000 0.480 53 K N 0.000 120.398 120.400 -0.004 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 53 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543