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 2eik_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 174.979 175.328 -0.582 0.000 0.993 2 H CA 0.000 55.793 56.048 -0.426 0.000 1.023 2 H CB 0.000 29.625 29.762 -0.229 0.000 1.292 3 Y N 0.462 120.839 120.300 0.128 0.000 2.662 3 Y HA 0.421 4.971 4.550 0.000 0.000 0.335 3 Y C 0.090 176.011 175.900 0.034 0.000 1.066 3 Y CA -1.065 57.060 58.100 0.042 0.000 1.116 3 Y CB 0.943 39.421 38.460 0.030 0.000 1.308 3 Y HN 0.226 nan 8.280 nan 0.000 0.502 4 E N 1.469 121.779 120.200 0.183 0.000 2.398 4 E HA 0.115 4.465 4.350 0.000 0.000 0.263 4 E C -0.916 175.725 176.600 0.069 0.000 1.046 4 E CA 0.154 56.605 56.400 0.085 0.000 0.908 4 E CB 0.710 30.437 29.700 0.044 0.000 0.963 4 E HN 0.630 nan 8.360 nan 0.000 0.431 5 E N -0.327 119.895 120.200 0.037 0.000 2.339 5 E HA 0.659 5.009 4.350 0.000 0.000 0.262 5 E C -0.214 176.385 176.600 -0.002 0.000 0.934 5 E CA -0.873 55.538 56.400 0.019 0.000 0.802 5 E CB 1.892 31.603 29.700 0.019 0.000 1.275 5 E HN 0.631 nan 8.360 nan 0.000 0.427 6 G N 1.039 109.832 108.800 -0.011 0.000 2.663 6 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 6 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 6 G C -2.865 172.017 174.900 -0.030 0.000 1.288 6 G CA -1.346 43.744 45.100 -0.018 0.000 0.836 6 G HN 0.352 nan 8.290 nan 0.000 0.584 7 P HA 0.329 nan 4.420 nan 0.000 0.260 7 P C 1.173 178.445 177.300 -0.047 0.000 1.172 7 P CA 2.318 65.398 63.100 -0.034 0.000 0.760 7 P CB 0.480 32.167 31.700 -0.023 0.000 0.773 8 G N 2.799 111.556 108.800 -0.071 0.000 2.184 8 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 8 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 8 G C 0.964 175.788 174.900 -0.126 0.000 0.975 8 G CA 0.107 45.148 45.100 -0.099 0.000 0.642 8 G HN 0.513 nan 8.290 nan 0.000 0.536 9 K N 0.284 120.622 120.400 -0.103 0.000 2.373 9 K HA 0.121 4.441 4.320 0.000 0.000 0.200 9 K C 1.220 177.755 176.600 -0.108 0.000 1.054 9 K CA 0.651 56.883 56.287 -0.092 0.000 1.065 9 K CB 0.259 32.734 32.500 -0.042 0.000 0.886 9 K HN 0.617 nan 8.250 nan 0.000 0.546 10 N N 1.619 120.243 118.700 -0.127 0.000 2.376 10 N HA 0.077 4.817 4.740 0.000 0.000 0.249 10 N C 0.142 175.534 175.510 -0.196 0.000 1.140 10 N CA -0.312 52.664 53.050 -0.123 0.000 0.870 10 N CB -0.359 38.083 38.487 -0.075 0.000 1.124 10 N HN 0.193 nan 8.380 nan 0.000 0.505 11 I N -4.102 116.284 120.570 -0.307 0.000 2.828 11 I HA 0.525 4.695 4.170 0.000 0.000 0.302 11 I C -1.905 173.933 176.117 -0.465 0.000 1.101 11 I CA -2.155 58.853 61.300 -0.487 0.000 1.031 11 I CB 2.262 39.680 38.000 -0.971 0.000 1.231 11 I HN -0.343 nan 8.210 nan 0.000 0.427 12 P HA 0.078 nan 4.420 nan 0.000 0.245 12 P C -0.260 176.975 177.300 -0.108 0.000 1.212 12 P CA 0.744 63.734 63.100 -0.184 0.000 0.774 12 P CB -0.192 31.466 31.700 -0.070 0.000 0.999 13 F N -1.687 118.194 119.950 -0.115 0.000 2.598 13 F HA 0.742 5.269 4.527 0.000 0.000 0.327 13 F C 0.050 175.804 175.800 -0.078 0.000 1.057 13 F CA -1.824 56.111 58.000 -0.109 0.000 0.957 13 F CB 0.688 39.595 39.000 -0.154 0.000 1.278 13 F HN -0.362 nan 8.300 nan 0.000 0.484 14 S N 0.254 116.036 115.700 0.137 0.000 2.554 14 S HA 0.560 5.030 4.470 0.000 0.000 0.278 14 S C 0.013 174.696 174.600 0.138 0.000 1.242 14 S CA -0.255 57.978 58.200 0.055 0.000 1.051 14 S CB 1.210 64.433 63.200 0.038 0.000 0.986 14 S HN 1.163 nan 8.310 nan 0.000 0.502 15 V N 2.454 122.403 119.914 0.059 0.000 2.988 15 V HA 0.481 4.601 4.120 0.000 0.000 0.356 15 V C 1.148 177.248 176.094 0.009 0.000 1.380 15 V CA -0.124 62.215 62.300 0.064 0.000 1.184 15 V CB -0.043 31.822 31.823 0.070 0.000 1.204 15 V HN 0.749 nan 8.190 nan 0.000 0.530 16 E N 1.867 122.073 120.200 0.010 0.000 2.072 16 E HA -0.063 4.287 4.350 0.000 0.000 0.191 16 E C 1.015 177.616 176.600 0.003 0.000 0.985 16 E CA 1.129 57.532 56.400 0.004 0.000 0.801 16 E CB 0.099 29.805 29.700 0.011 0.000 0.750 16 E HN 0.756 nan 8.360 nan 0.000 0.452 17 N N -0.248 118.456 118.700 0.008 0.000 2.442 17 N HA 0.031 4.771 4.740 0.000 0.000 0.274 17 N C 0.318 175.785 175.510 -0.073 0.000 1.002 17 N CA -0.109 52.944 53.050 0.006 0.000 0.910 17 N CB 0.987 39.516 38.487 0.070 0.000 1.244 17 N HN 0.097 nan 8.380 nan 0.000 0.492 18 K N 2.409 122.665 120.400 -0.240 0.000 2.280 18 K HA -0.083 4.237 4.320 0.000 0.000 0.202 18 K C 0.729 176.994 176.600 -0.557 0.000 1.047 18 K CA 1.054 57.063 56.287 -0.465 0.000 0.942 18 K CB -0.004 32.079 32.500 -0.694 0.000 0.739 18 K HN 0.519 nan 8.250 nan 0.000 0.457 19 W N 1.100 122.414 121.300 0.022 0.000 2.576 19 W HA 0.223 4.883 4.660 0.000 0.000 0.275 19 W C 2.562 179.093 176.519 0.021 0.000 1.241 19 W CA -0.313 57.043 57.345 0.019 0.000 1.328 19 W CB 0.086 29.555 29.460 0.015 0.000 1.092 19 W HN -0.045 nan 8.180 nan 0.000 0.586 20 R N 0.794 121.402 120.500 0.179 0.000 2.075 20 R HA -0.143 4.197 4.340 0.000 0.000 0.232 20 R C 2.126 178.468 176.300 0.070 0.000 1.126 20 R CA 1.346 57.516 56.100 0.118 0.000 0.963 20 R CB -0.689 29.666 30.300 0.090 0.000 0.858 20 R HN 0.216 nan 8.270 nan 0.000 0.435 21 L N 1.225 122.464 121.223 0.027 0.000 2.046 21 L HA -0.170 4.170 4.340 0.000 0.000 0.208 21 L C 2.141 179.004 176.870 -0.013 0.000 1.077 21 L CA 1.532 56.369 54.840 -0.005 0.000 0.747 21 L CB -0.632 41.410 42.059 -0.030 0.000 0.896 21 L HN 0.200 nan 8.230 nan 0.000 0.432 22 L N -0.144 121.080 121.223 0.000 0.000 2.083 22 L HA -0.090 4.250 4.340 0.000 0.000 0.209 22 L C 2.470 179.389 176.870 0.081 0.000 1.083 22 L CA 1.996 56.861 54.840 0.041 0.000 0.752 22 L CB -0.985 41.133 42.059 0.098 0.000 0.899 22 L HN 0.314 nan 8.230 nan 0.000 0.433 23 A N -0.783 122.095 122.820 0.096 0.000 1.873 23 A HA -0.192 4.128 4.320 0.000 0.000 0.215 23 A C 2.211 179.834 177.584 0.066 0.000 1.186 23 A CA 1.963 54.054 52.037 0.089 0.000 0.616 23 A CB -0.480 18.574 19.000 0.091 0.000 0.823 23 A HN 0.456 nan 8.150 nan 0.000 0.442 24 M N -0.849 118.773 119.600 0.036 0.000 2.065 24 M HA -0.181 4.299 4.480 0.000 0.000 0.259 24 M C 2.428 178.731 176.300 0.005 0.000 1.071 24 M CA 1.810 57.108 55.300 -0.004 0.000 1.109 24 M CB -1.194 31.361 32.600 -0.073 0.000 1.313 24 M HN 0.451 nan 8.290 nan 0.000 0.408 25 M N -0.907 118.694 119.600 0.002 0.000 2.159 25 M HA -0.170 4.310 4.480 0.000 0.000 0.263 25 M C 2.140 178.622 176.300 0.302 0.000 1.063 25 M CA 1.598 56.981 55.300 0.139 0.000 1.110 25 M CB -0.825 31.862 32.600 0.144 0.000 1.374 25 M HN 0.298 nan 8.290 nan 0.000 0.411 26 T N 1.217 115.881 114.554 0.184 0.000 2.746 26 T HA -0.062 4.288 4.350 0.000 0.000 0.267 26 T C 1.805 176.602 174.700 0.162 0.000 1.039 26 T CA 1.079 63.280 62.100 0.168 0.000 1.142 26 T CB -0.189 68.746 68.868 0.112 0.000 0.866 26 T HN 0.299 nan 8.240 nan 0.000 0.444 27 L N -0.436 120.864 121.223 0.129 0.000 2.027 27 L HA 0.014 4.354 4.340 0.000 0.000 0.206 27 L C 2.205 179.139 176.870 0.106 0.000 1.074 27 L CA 1.165 56.065 54.840 0.100 0.000 0.745 27 L CB -0.549 41.556 42.059 0.077 0.000 0.898 27 L HN 0.202 nan 8.230 nan 0.000 0.433 28 F N 0.790 120.693 119.950 -0.079 0.000 2.010 28 F HA -0.281 4.246 4.527 0.000 0.000 0.296 28 F C 2.245 177.937 175.800 -0.181 0.000 1.146 28 F CA 1.768 59.639 58.000 -0.215 0.000 1.181 28 F CB -0.587 38.149 39.000 -0.441 0.000 0.965 28 F HN -0.145 nan 8.300 nan 0.000 0.480 29 F N 0.157 120.147 119.950 0.067 0.000 2.186 29 F HA -0.000 4.527 4.527 0.000 0.000 0.299 29 F C 2.649 178.468 175.800 0.032 0.000 1.090 29 F CA 1.051 59.044 58.000 -0.013 0.000 1.307 29 F CB -1.286 37.748 39.000 0.056 0.000 1.019 29 F HN 0.096 nan 8.300 nan 0.000 0.489 30 G N -0.213 108.729 108.800 0.236 0.000 2.408 30 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 30 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 30 G C 1.761 176.771 174.900 0.184 0.000 1.150 30 G CA 1.052 46.278 45.100 0.210 0.000 0.776 30 G HN 0.436 nan 8.290 nan 0.000 0.542 31 S N 0.770 116.516 115.700 0.076 0.000 2.368 31 S HA 0.024 4.494 4.470 0.000 0.000 0.225 31 S C 2.478 177.094 174.600 0.027 0.000 1.030 31 S CA 1.500 59.713 58.200 0.022 0.000 0.999 31 S CB -0.912 62.259 63.200 -0.047 0.000 0.844 31 S HN 0.426 nan 8.310 nan 0.000 0.459 32 G N 0.836 109.625 108.800 -0.019 0.000 2.421 32 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 32 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 32 G C 1.216 176.188 174.900 0.120 0.000 1.171 32 G CA 0.807 45.901 45.100 -0.010 0.000 0.775 32 G HN 0.495 nan 8.290 nan 0.000 0.543 33 F N 2.326 122.328 119.950 0.086 0.000 2.216 33 F HA 0.121 4.648 4.527 0.000 0.000 0.300 33 F C 2.709 178.685 175.800 0.293 0.000 1.085 33 F CA 1.134 59.235 58.000 0.167 0.000 1.326 33 F CB -0.039 39.065 39.000 0.172 0.000 1.027 33 F HN 0.222 nan 8.300 nan 0.000 0.497 34 A N -0.019 122.987 122.820 0.309 0.000 1.970 34 A HA 0.112 4.432 4.320 0.000 0.000 0.216 34 A C 2.412 180.236 177.584 0.399 0.000 1.170 34 A CA 1.104 53.383 52.037 0.404 0.000 0.645 34 A CB -1.391 17.845 19.000 0.393 0.000 0.816 34 A HN 0.418 nan 8.150 nan 0.000 0.447 35 A N 0.855 123.791 122.820 0.194 0.000 1.896 35 A HA -0.169 4.151 4.320 0.000 0.000 0.220 35 A C 0.259 177.888 177.584 0.074 0.000 1.206 35 A CA 2.289 54.401 52.037 0.125 0.000 0.647 35 A CB -1.883 17.130 19.000 0.022 0.000 0.828 35 A HN 0.449 nan 8.150 nan 0.000 0.455 36 P HA -0.116 nan 4.420 nan 0.000 0.216 36 P C 1.080 178.210 177.300 -0.283 0.000 1.150 36 P CA 1.088 64.037 63.100 -0.251 0.000 0.837 36 P CB -0.193 31.222 31.700 -0.475 0.000 0.786 37 F N -2.269 117.607 119.950 -0.123 0.000 2.134 37 F HA -0.121 4.406 4.527 0.000 0.000 0.299 37 F C 2.006 177.639 175.800 -0.278 0.000 1.097 37 F CA 1.180 59.047 58.000 -0.223 0.000 1.264 37 F CB -1.098 37.719 39.000 -0.305 0.000 1.001 37 F HN -0.157 nan 8.300 nan 0.000 0.479 38 F N -0.189 119.838 119.950 0.129 0.000 2.325 38 F HA -0.070 4.457 4.527 0.000 0.000 0.299 38 F C 2.162 178.003 175.800 0.069 0.000 1.090 38 F CA 0.848 58.899 58.000 0.086 0.000 1.392 38 F CB -0.646 38.391 39.000 0.061 0.000 1.053 38 F HN -0.096 nan 8.300 nan 0.000 0.521 39 I N -1.125 119.538 120.570 0.156 0.000 2.353 39 I HA -0.209 3.961 4.170 0.000 0.000 0.248 39 I C 2.209 178.388 176.117 0.102 0.000 1.119 39 I CA 0.646 62.014 61.300 0.113 0.000 1.417 39 I CB -0.499 37.520 38.000 0.032 0.000 1.078 39 I HN -0.107 nan 8.210 nan 0.000 0.421 40 V N 1.085 121.008 119.914 0.015 0.000 2.343 40 V HA -0.277 3.843 4.120 0.000 0.000 0.247 40 V C 2.663 178.761 176.094 0.007 0.000 1.051 40 V CA 1.962 64.253 62.300 -0.015 0.000 1.036 40 V CB -0.759 31.022 31.823 -0.071 0.000 0.654 40 V HN 0.432 nan 8.190 nan 0.000 0.451 41 R N -0.395 120.111 120.500 0.009 0.000 2.081 41 R HA -0.252 4.088 4.340 0.000 0.000 0.235 41 R C 2.400 178.736 176.300 0.060 0.000 1.131 41 R CA 2.284 58.388 56.100 0.007 0.000 0.960 41 R CB -0.500 29.779 30.300 -0.035 0.000 0.856 41 R HN 0.711 nan 8.270 nan 0.000 0.436 42 H N 0.349 119.439 119.070 0.034 0.000 2.319 42 H HA -0.115 4.441 4.556 0.000 0.000 0.299 42 H C 1.985 177.322 175.328 0.015 0.000 1.092 42 H CA 2.248 58.319 56.048 0.039 0.000 1.302 42 H CB 0.009 29.801 29.762 0.050 0.000 1.373 42 H HN 0.223 nan 8.280 nan 0.000 0.497 43 Q N 0.038 119.806 119.800 -0.053 0.000 2.170 43 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 43 Q C 2.651 178.588 176.000 -0.105 0.000 0.976 43 Q CA 1.174 56.914 55.803 -0.106 0.000 0.858 43 Q CB -0.083 28.649 28.738 -0.010 0.000 0.907 43 Q HN 0.551 nan 8.270 nan 0.000 0.433 44 L N -0.211 120.970 121.223 -0.069 0.000 2.179 44 L HA -0.071 4.269 4.340 0.000 0.000 0.208 44 L C 2.054 178.885 176.870 -0.065 0.000 1.096 44 L CA 0.508 55.315 54.840 -0.055 0.000 0.779 44 L CB -0.199 41.839 42.059 -0.035 0.000 0.922 44 L HN 0.141 nan 8.230 nan 0.000 0.443 45 L N -0.625 120.548 121.223 -0.084 0.000 2.554 45 L HA -0.054 4.286 4.340 0.000 0.000 0.226 45 L C 2.042 178.847 176.870 -0.108 0.000 1.137 45 L CA 0.537 55.331 54.840 -0.077 0.000 0.863 45 L CB -0.176 41.855 42.059 -0.046 0.000 0.985 45 L HN 0.224 nan 8.230 nan 0.000 0.451 46 K N -0.030 120.273 120.400 -0.162 0.000 2.211 46 K HA 0.071 4.391 4.320 0.000 0.000 0.201 46 K C 0.531 177.081 176.600 -0.083 0.000 1.052 46 K CA 0.458 56.657 56.287 -0.148 0.000 0.973 46 K CB 0.528 32.902 32.500 -0.210 0.000 0.766 46 K HN 0.032 nan 8.250 nan 0.000 0.466 47 K N 0.000 120.356 120.400 -0.073 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 47 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543