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 2z4m_1_U 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 0.000 175.758 176.117 -0.599 0.000 1.063 3 I CA 0.000 60.785 61.300 -0.859 0.000 1.566 3 I CB 0.000 37.703 38.000 -0.494 0.000 1.214 4 K N 3.318 123.387 120.400 -0.552 0.000 2.130 4 K HA 0.811 5.131 4.320 -0.000 0.000 0.268 4 K C -0.599 175.875 176.600 -0.210 0.000 0.983 4 K CA -0.831 55.294 56.287 -0.271 0.000 0.893 4 K CB 2.641 35.049 32.500 -0.154 0.000 1.066 4 K HN 0.114 nan 8.250 nan 0.000 0.450 5 V N 3.324 123.177 119.914 -0.101 0.000 2.555 5 V HA 0.247 4.367 4.120 -0.000 0.000 0.283 5 V C 0.308 176.411 176.094 0.014 0.000 1.020 5 V CA -0.640 61.647 62.300 -0.021 0.000 0.883 5 V CB 1.097 32.917 31.823 -0.005 0.000 1.030 5 V HN 0.848 nan 8.190 nan 0.000 0.448 6 R N 2.088 122.610 120.500 0.037 0.000 2.167 6 R HA 0.224 4.564 4.340 -0.000 0.000 0.195 6 R C -0.079 176.270 176.300 0.082 0.000 1.027 6 R CA 0.299 56.421 56.100 0.038 0.000 1.114 6 R CB 0.429 30.742 30.300 0.021 0.000 1.075 6 R HN 0.737 nan 8.270 nan 0.000 0.538 7 E N 2.538 122.819 120.200 0.135 0.000 2.755 7 E HA -0.253 4.097 4.350 -0.000 0.000 0.164 7 E C -0.851 175.852 176.600 0.171 0.000 1.934 7 E CA 0.591 57.153 56.400 0.271 0.000 0.658 7 E CB -1.300 28.695 29.700 0.491 0.000 1.053 7 E HN 0.387 nan 8.360 nan 0.000 0.334 8 N N 1.981 120.737 118.700 0.094 0.000 2.273 8 N HA 0.029 4.769 4.740 -0.000 0.000 0.227 8 N C -0.305 175.101 175.510 -0.173 0.000 1.292 8 N CA 1.237 54.270 53.050 -0.029 0.000 0.875 8 N CB 0.484 38.977 38.487 0.011 0.000 1.105 8 N HN 0.523 nan 8.380 nan 0.000 0.434 9 E N -0.492 119.548 120.200 -0.267 0.000 7.553 9 E HA -0.120 4.230 4.350 -0.000 0.000 0.436 9 E C -2.723 173.302 176.600 -0.959 0.000 0.418 9 E CA -0.167 56.001 56.400 -0.387 0.000 0.779 9 E CB -0.510 29.106 29.700 -0.140 0.000 0.959 9 E HN 0.469 nan 8.360 nan 0.000 0.263 10 P HA 0.308 nan 4.420 nan 0.000 0.268 10 P C -0.466 176.528 177.300 -0.510 0.000 1.204 10 P CA 0.172 62.934 63.100 -0.563 0.000 0.768 10 P CB -0.120 31.442 31.700 -0.230 0.000 0.842 11 F N -0.355 119.598 119.950 0.005 0.000 3.572 11 F HA 0.139 4.666 4.527 -0.000 0.000 0.375 11 F C -0.605 175.199 175.800 0.006 0.000 1.152 11 F CA -1.757 56.247 58.000 0.006 0.000 1.445 11 F CB -1.264 37.740 39.000 0.007 0.000 1.917 11 F HN 0.022 nan 8.300 nan 0.000 0.797 12 D N 2.670 123.198 120.400 0.212 0.000 2.709 12 D HA 0.104 4.744 4.640 -0.000 0.000 0.231 12 D C -0.080 176.298 176.300 0.130 0.000 1.107 12 D CA 0.814 54.899 54.000 0.141 0.000 1.329 12 D CB 0.859 41.707 40.800 0.079 0.000 1.138 12 D HN 0.419 nan 8.370 nan 0.000 0.475 13 V N 0.476 120.491 119.914 0.169 0.000 2.577 13 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 13 V C 0.857 177.001 176.094 0.084 0.000 1.042 13 V CA -0.495 61.852 62.300 0.079 0.000 0.872 13 V CB 1.783 33.595 31.823 -0.019 0.000 0.998 13 V HN 0.280 nan 8.190 nan 0.000 0.423 14 A N 6.052 128.904 122.820 0.054 0.000 1.873 14 A HA 0.090 4.410 4.320 -0.000 0.000 0.215 14 A C 1.505 179.122 177.584 0.054 0.000 1.186 14 A CA 1.407 53.476 52.037 0.053 0.000 0.616 14 A CB -0.376 18.648 19.000 0.040 0.000 0.823 14 A HN 1.459 nan 8.150 nan 0.000 0.442 15 L N -2.164 119.083 121.223 0.039 0.000 4.232 15 L HA -0.221 4.119 4.340 -0.000 0.000 0.415 15 L C 1.375 178.296 176.870 0.086 0.000 1.168 15 L CA 1.175 56.044 54.840 0.049 0.000 0.966 15 L CB -1.683 40.410 42.059 0.057 0.000 2.052 15 L HN 0.600 nan 8.230 nan 0.000 0.887 16 R N 0.321 120.862 120.500 0.068 0.000 2.193 16 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 16 R C 1.969 178.332 176.300 0.105 0.000 1.110 16 R CA 1.179 57.325 56.100 0.077 0.000 0.988 16 R CB -0.034 30.296 30.300 0.050 0.000 0.871 16 R HN 0.369 nan 8.270 nan 0.000 0.458 17 R N -0.612 119.937 120.500 0.082 0.000 2.244 17 R HA -0.217 4.123 4.340 -0.000 0.000 0.252 17 R C 1.806 178.164 176.300 0.096 0.000 1.177 17 R CA 1.226 57.363 56.100 0.062 0.000 1.004 17 R CB -0.870 29.444 30.300 0.023 0.000 0.873 17 R HN 0.278 nan 8.270 nan 0.000 0.469 18 F N 2.011 121.960 119.950 -0.003 0.000 2.051 18 F HA -0.202 4.325 4.527 -0.000 0.000 0.296 18 F C 2.042 177.842 175.800 0.000 0.000 1.122 18 F CA 1.595 59.595 58.000 -0.001 0.000 1.201 18 F CB -0.290 38.711 39.000 0.002 0.000 0.978 18 F HN -0.111 nan 8.300 nan 0.000 0.472 19 K N -0.229 120.392 120.400 0.368 0.000 2.113 19 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 19 K C 1.392 178.078 176.600 0.142 0.000 1.047 19 K CA 1.765 58.183 56.287 0.218 0.000 0.928 19 K CB -0.271 32.293 32.500 0.107 0.000 0.716 19 K HN 0.128 nan 8.250 nan 0.000 0.446 20 R N 0.533 121.094 120.500 0.101 0.000 2.823 20 R HA 0.034 4.374 4.340 -0.000 0.000 0.250 20 R C 0.732 177.044 176.300 0.020 0.000 1.332 20 R CA 0.439 56.569 56.100 0.050 0.000 1.259 20 R CB -0.028 30.292 30.300 0.034 0.000 1.225 20 R HN 0.183 nan 8.270 nan 0.000 0.545 21 S N -3.331 112.382 115.700 0.021 0.000 2.911 21 S HA 0.137 4.607 4.470 -0.000 0.000 0.261 21 S C 0.882 175.469 174.600 -0.022 0.000 1.021 21 S CA -0.025 58.149 58.200 -0.043 0.000 1.222 21 S CB -0.380 62.729 63.200 -0.152 0.000 1.171 21 S HN 0.375 nan 8.310 nan 0.000 0.669 22 C N -0.974 118.352 119.300 0.043 0.000 3.331 22 C HA 0.461 4.921 4.460 -0.000 0.000 0.296 22 C C 0.745 175.775 174.990 0.066 0.000 2.272 22 C CA -0.017 59.037 59.018 0.059 0.000 1.480 22 C CB -0.456 27.351 27.740 0.111 0.000 1.679 22 C HN 0.298 nan 8.230 nan 0.000 0.633 23 E N 1.637 121.894 120.200 0.094 0.000 4.145 23 E HA 0.388 4.738 4.350 -0.000 0.000 0.483 23 E C 0.361 176.994 176.600 0.054 0.000 0.739 23 E CA -0.088 56.352 56.400 0.066 0.000 2.968 23 E CB -0.261 29.477 29.700 0.063 0.000 2.129 23 E HN 0.505 nan 8.360 nan 0.000 0.614 24 K N -1.048 119.379 120.400 0.044 0.000 1.888 24 K HA -0.238 4.082 4.320 -0.000 0.000 0.330 24 K C 0.295 176.913 176.600 0.030 0.000 1.719 24 K CA 1.094 57.403 56.287 0.036 0.000 0.669 24 K CB -1.498 31.028 32.500 0.043 0.000 0.941 24 K HN 0.550 nan 8.250 nan 0.000 0.795 25 A N -0.291 122.545 122.820 0.027 0.000 2.339 25 A HA 0.383 4.703 4.320 -0.000 0.000 0.272 25 A C 1.732 179.330 177.584 0.023 0.000 1.182 25 A CA 2.469 54.520 52.037 0.023 0.000 0.819 25 A CB -0.892 18.120 19.000 0.021 0.000 1.115 25 A HN 1.786 nan 8.150 nan 0.000 0.512 26 G N -2.257 106.556 108.800 0.021 0.000 4.148 26 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 26 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 26 G C 1.141 176.053 174.900 0.020 0.000 1.373 26 G CA 1.129 46.240 45.100 0.018 0.000 0.940 26 G HN 1.410 nan 8.290 nan 0.000 0.610 27 V N 1.240 121.167 119.914 0.022 0.000 2.649 27 V HA 0.288 4.408 4.120 -0.000 0.000 0.248 27 V C 2.570 178.682 176.094 0.029 0.000 1.054 27 V CA 2.059 64.373 62.300 0.023 0.000 1.073 27 V CB 0.350 32.187 31.823 0.023 0.000 0.699 27 V HN 0.467 nan 8.190 nan 0.000 0.463 28 L N 0.033 121.272 121.223 0.028 0.000 2.084 28 L HA 0.085 4.425 4.340 -0.000 0.000 0.202 28 L C 2.504 179.391 176.870 0.029 0.000 1.074 28 L CA 1.471 56.327 54.840 0.026 0.000 0.757 28 L CB -0.414 41.658 42.059 0.022 0.000 0.918 28 L HN 0.272 nan 8.230 nan 0.000 0.444 29 A N -0.662 122.176 122.820 0.030 0.000 2.076 29 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 29 A C 2.144 179.758 177.584 0.049 0.000 1.160 29 A CA 1.898 53.954 52.037 0.032 0.000 0.653 29 A CB -0.550 18.467 19.000 0.029 0.000 0.801 29 A HN 0.634 nan 8.150 nan 0.000 0.455 30 E N -0.364 119.873 120.200 0.061 0.000 2.076 30 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 30 E C 1.164 177.832 176.600 0.114 0.000 0.979 30 E CA 1.253 57.717 56.400 0.107 0.000 0.807 30 E CB 0.088 29.836 29.700 0.080 0.000 0.761 30 E HN 0.346 nan 8.360 nan 0.000 0.454 31 V N 1.450 121.404 119.914 0.067 0.000 3.649 31 V HA 0.053 4.173 4.120 -0.000 0.000 0.275 31 V C 2.105 178.213 176.094 0.023 0.000 1.281 31 V CA 0.348 62.677 62.300 0.049 0.000 1.143 31 V CB -0.311 31.536 31.823 0.040 0.000 0.892 31 V HN 0.206 nan 8.190 nan 0.000 0.441 32 R N 0.831 121.343 120.500 0.019 0.000 2.096 32 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 32 R C 1.973 178.266 176.300 -0.012 0.000 1.134 32 R CA 1.523 57.626 56.100 0.005 0.000 0.917 32 R CB 0.008 30.312 30.300 0.006 0.000 0.832 32 R HN 0.387 nan 8.270 nan 0.000 0.430 33 R N 0.131 120.612 120.500 -0.032 0.000 2.568 33 R HA 0.060 4.400 4.340 -0.000 0.000 0.206 33 R C 0.458 176.703 176.300 -0.091 0.000 1.178 33 R CA -0.237 55.827 56.100 -0.060 0.000 1.040 33 R CB 0.120 30.372 30.300 -0.080 0.000 1.562 33 R HN 0.231 nan 8.270 nan 0.000 0.512 34 R N 0.481 120.901 120.500 -0.134 0.000 3.151 34 R HA -0.004 4.336 4.340 -0.000 0.000 0.283 34 R C 0.812 176.931 176.300 -0.301 0.000 1.140 34 R CA 0.034 56.037 56.100 -0.162 0.000 1.162 34 R CB 0.001 30.205 30.300 -0.161 0.000 1.121 34 R HN 0.436 nan 8.270 nan 0.000 0.552 35 E N -1.573 118.386 120.200 -0.402 0.000 3.400 35 E HA 0.255 4.605 4.350 -0.000 0.000 0.416 35 E C 0.519 176.512 176.600 -1.010 0.000 0.439 35 E CA -0.190 55.864 56.400 -0.578 0.000 2.569 35 E CB 0.187 29.492 29.700 -0.659 0.000 2.190 35 E HN 0.538 nan 8.360 nan 0.000 0.497 36 F N -3.030 116.371 119.950 -0.915 0.000 2.072 36 F HA 0.084 4.611 4.527 -0.000 0.000 0.284 36 F C 0.525 176.046 175.800 -0.465 0.000 0.941 36 F CA -0.075 57.608 58.000 -0.529 0.000 1.151 36 F CB 0.333 39.183 39.000 -0.250 0.000 1.308 36 F HN 0.441 nan 8.300 nan 0.000 0.677 37 Y N 0.100 120.526 120.300 0.209 0.000 2.818 37 Y HA -0.496 4.054 4.550 -0.000 0.000 0.487 37 Y C 1.760 177.717 175.900 0.094 0.000 1.146 37 Y CA 1.714 59.880 58.100 0.110 0.000 2.839 37 Y CB -1.274 37.225 38.460 0.066 0.000 0.893 37 Y HN 0.328 nan 8.280 nan 0.000 0.545 38 E N -0.245 120.094 120.200 0.231 0.000 2.576 38 E HA 0.196 4.546 4.350 -0.000 0.000 0.214 38 E C 1.096 177.768 176.600 0.120 0.000 0.859 38 E CA 0.531 57.019 56.400 0.147 0.000 1.399 38 E CB -0.207 29.573 29.700 0.133 0.000 1.374 38 E HN 0.304 nan 8.360 nan 0.000 0.718 39 K N 1.633 122.139 120.400 0.177 0.000 2.211 39 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 39 K C -0.848 175.799 176.600 0.078 0.000 1.047 39 K CA 1.772 58.179 56.287 0.200 0.000 0.935 39 K CB -0.631 32.120 32.500 0.417 0.000 0.728 39 K HN 0.338 nan 8.250 nan 0.000 0.452 40 P HA -0.139 nan 4.420 nan 0.000 0.215 40 P C 1.194 178.440 177.300 -0.092 0.000 1.157 40 P CA 1.617 64.598 63.100 -0.198 0.000 0.856 40 P CB -0.233 31.301 31.700 -0.276 0.000 0.786 41 T N -3.113 111.418 114.554 -0.037 0.000 3.093 41 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 41 T C 1.336 176.030 174.700 -0.011 0.000 1.170 41 T CA 1.874 63.963 62.100 -0.018 0.000 1.072 41 T CB -1.254 67.617 68.868 0.006 0.000 0.863 41 T HN 0.357 nan 8.240 nan 0.000 0.562 42 T N -1.503 113.045 114.554 -0.009 0.000 3.413 42 T HA 0.260 4.610 4.350 -0.000 0.000 0.187 42 T C 1.476 176.171 174.700 -0.008 0.000 0.961 42 T CA 0.359 62.459 62.100 0.000 0.000 1.085 42 T CB -0.340 68.540 68.868 0.020 0.000 1.345 42 T HN 0.140 nan 8.240 nan 0.000 0.326 43 E N 1.419 121.622 120.200 0.005 0.000 2.253 43 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 43 E C 2.138 178.718 176.600 -0.034 0.000 1.014 43 E CA 1.477 57.880 56.400 0.005 0.000 0.823 43 E CB -0.116 29.613 29.700 0.048 0.000 0.736 43 E HN 0.411 nan 8.360 nan 0.000 0.478 44 R N -0.600 119.855 120.500 -0.075 0.000 2.128 44 R HA 0.239 4.579 4.340 -0.000 0.000 0.211 44 R C 1.773 178.035 176.300 -0.065 0.000 1.067 44 R CA 0.870 56.911 56.100 -0.099 0.000 1.010 44 R CB 0.088 30.285 30.300 -0.170 0.000 0.922 44 R HN -0.022 nan 8.270 nan 0.000 0.457 45 K N 0.265 120.635 120.400 -0.051 0.000 2.525 45 K HA 0.074 4.394 4.320 -0.000 0.000 0.192 45 K C 1.121 177.707 176.600 -0.023 0.000 1.029 45 K CA 0.407 56.673 56.287 -0.035 0.000 1.029 45 K CB 0.254 32.737 32.500 -0.027 0.000 0.814 45 K HN 0.049 nan 8.250 nan 0.000 0.503 46 R N -0.632 119.855 120.500 -0.021 0.000 2.312 46 R HA 0.136 4.476 4.340 -0.000 0.000 0.205 46 R C 1.877 178.169 176.300 -0.014 0.000 0.904 46 R CA 0.269 56.362 56.100 -0.012 0.000 1.052 46 R CB 0.291 30.587 30.300 -0.006 0.000 1.014 46 R HN 0.062 nan 8.270 nan 0.000 0.503 47 A N 2.186 124.993 122.820 -0.021 0.000 1.930 47 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 47 A C 2.000 179.574 177.584 -0.017 0.000 1.175 47 A CA 1.595 53.620 52.037 -0.020 0.000 0.627 47 A CB -0.167 18.816 19.000 -0.029 0.000 0.815 47 A HN 0.250 nan 8.150 nan 0.000 0.443 48 K N 0.215 120.605 120.400 -0.018 0.000 2.283 48 K HA 0.210 4.530 4.320 -0.000 0.000 0.202 48 K C 1.666 178.259 176.600 -0.011 0.000 1.048 48 K CA 1.472 57.749 56.287 -0.015 0.000 0.948 48 K CB -0.615 31.876 32.500 -0.016 0.000 0.742 48 K HN 0.214 nan 8.250 nan 0.000 0.458 49 A N 1.084 123.898 122.820 -0.010 0.000 1.978 49 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 49 A C 2.309 179.890 177.584 -0.006 0.000 1.170 49 A CA 1.988 54.021 52.037 -0.007 0.000 0.636 49 A CB -0.730 18.267 19.000 -0.005 0.000 0.810 49 A HN 0.621 nan 8.150 nan 0.000 0.448 50 S N -1.284 114.411 115.700 -0.008 0.000 2.499 50 S HA 0.369 4.839 4.470 -0.000 0.000 0.225 50 S C 2.028 176.623 174.600 -0.008 0.000 1.050 50 S CA 0.866 59.062 58.200 -0.007 0.000 0.928 50 S CB -0.441 62.755 63.200 -0.006 0.000 0.803 50 S HN 0.845 nan 8.310 nan 0.000 0.506 51 A N 1.643 124.457 122.820 -0.010 0.000 2.131 51 A HA 0.047 4.367 4.320 -0.000 0.000 0.220 51 A C 2.257 179.836 177.584 -0.010 0.000 1.158 51 A CA 1.329 53.360 52.037 -0.011 0.000 0.665 51 A CB -1.196 17.796 19.000 -0.014 0.000 0.795 51 A HN 0.652 nan 8.150 nan 0.000 0.460 52 V N -1.334 118.575 119.914 -0.009 0.000 2.469 52 V HA -0.088 4.032 4.120 -0.000 0.000 0.251 52 V C 0.984 177.074 176.094 -0.007 0.000 1.064 52 V CA 2.486 64.781 62.300 -0.007 0.000 1.066 52 V CB -0.392 31.427 31.823 -0.006 0.000 0.667 52 V HN 0.628 nan 8.190 nan 0.000 0.461 53 K N 0.000 120.396 120.400 -0.007 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 53 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543