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_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.688 118.243 114.554 0.002 0.000 2.856 2 T HA 0.958 5.308 4.350 -0.000 0.000 0.283 2 T C -0.612 174.089 174.700 0.002 0.000 1.008 2 T CA -0.211 61.891 62.100 0.002 0.000 0.997 2 T CB 1.931 70.800 68.868 0.002 0.000 0.992 2 T HN 0.988 nan 8.240 nan 0.000 0.454 3 A N 2.483 125.304 122.820 0.002 0.000 2.566 3 A HA 0.775 5.095 4.320 -0.000 0.000 0.292 3 A C -0.493 177.092 177.584 0.002 0.000 1.112 3 A CA -1.204 50.834 52.037 0.002 0.000 0.707 3 A CB 1.325 20.326 19.000 0.003 0.000 1.302 3 A HN 0.893 nan 8.150 nan 0.000 0.409 4 K N 0.620 121.021 120.400 0.002 0.000 2.138 4 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 4 K C -2.292 174.309 176.600 0.002 0.000 1.015 4 K CA -1.222 55.066 56.287 0.002 0.000 0.917 4 K CB -0.169 32.332 32.500 0.002 0.000 1.021 4 K HN 0.470 nan 8.250 nan 0.000 0.485 5 P HA 0.027 nan 4.420 nan 0.000 0.269 5 P C -1.083 176.218 177.300 0.001 0.000 1.215 5 P CA -0.321 62.779 63.100 0.001 0.000 0.780 5 P CB 0.414 32.115 31.700 0.001 0.000 0.898 6 A N 2.460 125.281 122.820 0.001 0.000 2.566 6 A HA -0.064 4.256 4.320 -0.000 0.000 0.245 6 A C 1.337 178.922 177.584 0.002 0.000 1.056 6 A CA 0.293 52.331 52.037 0.002 0.000 0.757 6 A CB -0.272 18.729 19.000 0.001 0.000 0.979 6 A HN 0.557 nan 8.150 nan 0.000 0.508 7 K N 0.798 121.199 120.400 0.002 0.000 2.148 7 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 7 K C 0.418 177.019 176.600 0.002 0.000 1.050 7 K CA 1.692 57.980 56.287 0.002 0.000 0.942 7 K CB -0.000 32.501 32.500 0.002 0.000 0.724 7 K HN 0.899 nan 8.250 nan 0.000 0.446 8 T N -0.153 114.402 114.554 0.002 0.000 3.418 8 T HA 0.304 4.654 4.350 -0.000 0.000 0.315 8 T C -2.788 171.913 174.700 0.002 0.000 1.447 8 T CA -1.846 60.255 62.100 0.002 0.000 1.641 8 T CB 0.930 69.800 68.868 0.003 0.000 0.904 8 T HN -0.195 nan 8.240 nan 0.000 0.640 9 P HA 0.140 nan 4.420 nan 0.000 0.263 9 P C -0.234 177.066 177.300 -0.000 0.000 1.168 9 P CA 0.263 63.363 63.100 -0.000 0.000 0.759 9 P CB 0.298 31.997 31.700 -0.001 0.000 0.782 10 T N 1.701 116.254 114.554 -0.001 0.000 2.801 10 T HA 0.322 4.672 4.350 -0.000 0.000 0.306 10 T C 0.397 175.094 174.700 -0.005 0.000 1.020 10 T CA -0.643 61.456 62.100 -0.002 0.000 0.948 10 T CB 0.194 69.062 68.868 -0.000 0.000 0.962 10 T HN 0.464 nan 8.240 nan 0.000 0.465 11 S N 3.932 119.629 115.700 -0.006 0.000 2.580 11 S HA 0.175 4.645 4.470 -0.000 0.000 0.266 11 S C -1.627 172.966 174.600 -0.012 0.000 1.354 11 S CA -0.914 57.282 58.200 -0.008 0.000 1.008 11 S CB 0.561 63.757 63.200 -0.007 0.000 0.898 11 S HN 0.239 nan 8.310 nan 0.000 0.555 12 P HA -0.080 nan 4.420 nan 0.000 0.216 12 P C 1.561 178.848 177.300 -0.022 0.000 1.150 12 P CA 1.059 64.148 63.100 -0.019 0.000 0.837 12 P CB 0.082 31.771 31.700 -0.018 0.000 0.786 13 K N 0.170 120.560 120.400 -0.017 0.000 2.025 13 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 13 K C 1.902 178.492 176.600 -0.018 0.000 1.049 13 K CA 1.472 57.748 56.287 -0.018 0.000 0.933 13 K CB -0.308 32.185 32.500 -0.013 0.000 0.714 13 K HN 0.203 nan 8.250 nan 0.000 0.438 14 E N 0.377 120.569 120.200 -0.013 0.000 2.118 14 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 14 E C 2.164 178.756 176.600 -0.014 0.000 0.992 14 E CA 1.156 57.550 56.400 -0.010 0.000 0.804 14 E CB 0.029 29.725 29.700 -0.006 0.000 0.741 14 E HN 0.402 nan 8.360 nan 0.000 0.458 15 Q N 0.071 119.859 119.800 -0.020 0.000 2.119 15 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 15 Q C 2.242 178.214 176.000 -0.046 0.000 0.972 15 Q CA 1.092 56.879 55.803 -0.027 0.000 0.847 15 Q CB -0.105 28.616 28.738 -0.028 0.000 0.903 15 Q HN 0.209 nan 8.270 nan 0.000 0.433 16 A N 1.017 123.807 122.820 -0.050 0.000 1.933 16 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 16 A C 2.022 179.570 177.584 -0.060 0.000 1.175 16 A CA 1.059 53.055 52.037 -0.070 0.000 0.628 16 A CB -0.555 18.411 19.000 -0.057 0.000 0.814 16 A HN 0.280 nan 8.150 nan 0.000 0.444 17 I N -0.522 120.027 120.570 -0.034 0.000 2.163 17 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 17 I C 2.768 178.880 176.117 -0.008 0.000 1.081 17 I CA 1.160 62.449 61.300 -0.017 0.000 1.353 17 I CB -0.799 37.197 38.000 -0.008 0.000 1.054 17 I HN 0.385 nan 8.210 nan 0.000 0.407 18 G N 1.118 109.915 108.800 -0.005 0.000 2.440 18 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 18 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 18 G C 1.665 176.577 174.900 0.020 0.000 1.154 18 G CA 0.705 45.814 45.100 0.015 0.000 0.767 18 G HN 0.234 nan 8.290 nan 0.000 0.552 19 L N 1.009 122.210 121.223 -0.037 0.000 2.027 19 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 19 L C 2.959 179.761 176.870 -0.114 0.000 1.074 19 L CA 2.335 57.108 54.840 -0.112 0.000 0.745 19 L CB -0.692 41.214 42.059 -0.256 0.000 0.898 19 L HN 0.170 nan 8.230 nan 0.000 0.433 20 S N -1.112 114.530 115.700 -0.098 0.000 2.356 20 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 20 S C 1.959 176.609 174.600 0.083 0.000 1.032 20 S CA 1.476 59.657 58.200 -0.032 0.000 1.005 20 S CB -0.442 62.739 63.200 -0.031 0.000 0.867 20 S HN 0.340 nan 8.310 nan 0.000 0.449 21 V N 1.595 121.554 119.914 0.076 0.000 2.343 21 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 21 V C 2.512 178.709 176.094 0.172 0.000 1.051 21 V CA 2.066 64.427 62.300 0.102 0.000 1.036 21 V CB -1.287 30.578 31.823 0.071 0.000 0.654 21 V HN 0.506 nan 8.190 nan 0.000 0.451 22 T N -0.170 114.509 114.554 0.208 0.000 2.708 22 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 22 T C 1.711 176.658 174.700 0.412 0.000 1.037 22 T CA 1.766 64.050 62.100 0.307 0.000 1.146 22 T CB -0.432 68.605 68.868 0.282 0.000 0.865 22 T HN 0.402 nan 8.240 nan 0.000 0.435 23 F N 0.790 120.778 119.950 0.064 0.000 2.171 23 F HA -0.018 4.509 4.527 0.000 0.000 0.300 23 F C 2.153 178.029 175.800 0.125 0.000 1.090 23 F CA 0.584 58.608 58.000 0.039 0.000 1.293 23 F CB -0.306 38.692 39.000 -0.003 0.000 1.013 23 F HN 0.079 nan 8.300 nan 0.000 0.486 24 L N -0.410 120.989 121.223 0.293 0.000 2.093 24 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 24 L C 2.627 179.605 176.870 0.180 0.000 1.085 24 L CA 1.401 56.359 54.840 0.197 0.000 0.755 24 L CB -0.806 41.337 42.059 0.139 0.000 0.904 24 L HN 0.171 nan 8.230 nan 0.000 0.435 25 S N -0.677 115.145 115.700 0.203 0.000 2.442 25 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 25 S C 1.719 176.370 174.600 0.084 0.000 1.007 25 S CA 0.895 59.168 58.200 0.122 0.000 0.965 25 S CB -0.485 62.772 63.200 0.096 0.000 0.773 25 S HN 0.282 nan 8.310 nan 0.000 0.504 26 F N 1.245 121.202 119.950 0.012 0.000 2.274 26 F HA 0.407 4.934 4.527 0.000 0.000 0.288 26 F C 2.129 177.931 175.800 0.003 0.000 1.069 26 F CA 0.390 58.381 58.000 -0.014 0.000 1.343 26 F CB -0.313 38.640 39.000 -0.078 0.000 1.089 26 F HN 0.120 nan 8.300 nan 0.000 0.517 27 L N -0.570 120.789 121.223 0.228 0.000 2.109 27 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 27 L C 2.242 179.194 176.870 0.138 0.000 1.086 27 L CA 0.888 55.817 54.840 0.149 0.000 0.760 27 L CB -0.728 41.404 42.059 0.122 0.000 0.910 27 L HN 0.155 nan 8.230 nan 0.000 0.437 28 L N -0.188 121.113 121.223 0.130 0.000 1.994 28 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 28 L C 0.045 177.014 176.870 0.164 0.000 1.071 28 L CA 1.511 56.427 54.840 0.127 0.000 0.745 28 L CB -1.936 40.177 42.059 0.089 0.000 0.892 28 L HN 0.211 nan 8.230 nan 0.000 0.431 29 P HA -0.151 nan 4.420 nan 0.000 0.215 29 P C 1.510 178.957 177.300 0.245 0.000 1.157 29 P CA 1.746 64.937 63.100 0.153 0.000 0.863 29 P CB -0.015 31.718 31.700 0.056 0.000 0.787 30 A N -0.150 122.775 122.820 0.176 0.000 1.902 30 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 30 A C 2.497 180.203 177.584 0.202 0.000 1.181 30 A CA 2.107 54.248 52.037 0.173 0.000 0.623 30 A CB -1.914 17.162 19.000 0.126 0.000 0.818 30 A HN 0.281 nan 8.150 nan 0.000 0.443 31 G N -1.824 107.095 108.800 0.199 0.000 2.422 31 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 31 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 31 G C 1.385 176.439 174.900 0.256 0.000 1.146 31 G CA 1.032 46.245 45.100 0.189 0.000 0.769 31 G HN 0.686 nan 8.290 nan 0.000 0.547 32 W N 1.022 122.411 121.300 0.148 0.000 2.355 32 W HA -0.117 4.543 4.660 -0.000 0.000 0.309 32 W C 2.505 179.254 176.519 0.383 0.000 1.206 32 W CA 1.913 59.403 57.345 0.241 0.000 1.284 32 W CB -0.361 29.208 29.460 0.182 0.000 1.145 32 W HN 0.034 nan 8.180 nan 0.000 0.502 33 V N 0.657 120.836 119.914 0.441 0.000 2.295 33 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 33 V C 2.252 178.444 176.094 0.164 0.000 1.049 33 V CA 1.623 64.122 62.300 0.331 0.000 1.024 33 V CB -1.163 30.885 31.823 0.376 0.000 0.648 33 V HN 0.130 nan 8.190 nan 0.000 0.447 34 L N -1.049 120.255 121.223 0.135 0.000 2.083 34 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 34 L C 2.253 179.095 176.870 -0.047 0.000 1.083 34 L CA 1.842 56.715 54.840 0.054 0.000 0.752 34 L CB -1.356 40.746 42.059 0.071 0.000 0.899 34 L HN 0.489 nan 8.230 nan 0.000 0.433 35 Y N 0.164 120.348 120.300 -0.194 0.000 2.145 35 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 35 Y C 2.214 177.775 175.900 -0.565 0.000 1.145 35 Y CA 1.863 59.746 58.100 -0.362 0.000 1.148 35 Y CB -0.267 37.931 38.460 -0.436 0.000 0.981 35 Y HN 0.350 nan 8.280 nan 0.000 0.507 36 H N -0.059 118.745 119.070 -0.444 0.000 2.536 36 H HA 0.095 4.651 4.556 0.000 0.000 0.276 36 H C 1.975 176.716 175.328 -0.978 0.000 1.019 36 H CA 0.244 55.814 56.048 -0.797 0.000 1.159 36 H CB -0.127 28.949 29.762 -1.144 0.000 1.373 36 H HN 0.366 nan 8.280 nan 0.000 0.584 37 L N 0.105 121.053 121.223 -0.457 0.000 2.043 37 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 37 L C 1.643 178.375 176.870 -0.229 0.000 1.075 37 L CA 1.587 56.288 54.840 -0.233 0.000 0.752 37 L CB -0.062 41.940 42.059 -0.096 0.000 0.891 37 L HN 0.365 nan 8.230 nan 0.000 0.432 38 D N -0.524 119.711 120.400 -0.276 0.000 2.183 38 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 38 D C 1.780 177.972 176.300 -0.179 0.000 0.969 38 D CA 0.701 54.585 54.000 -0.193 0.000 0.842 38 D CB -0.025 40.657 40.800 -0.196 0.000 0.957 38 D HN 0.266 nan 8.370 nan 0.000 0.484 39 N N -0.846 117.678 118.700 -0.294 0.000 2.289 39 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 39 N C 1.301 176.768 175.510 -0.072 0.000 1.016 39 N CA 0.824 53.744 53.050 -0.217 0.000 0.872 39 N CB -0.251 38.065 38.487 -0.285 0.000 0.973 39 N HN 0.482 nan 8.380 nan 0.000 0.433 40 Y N 0.768 121.047 120.300 -0.035 0.000 2.230 40 Y HA 0.110 4.660 4.550 -0.000 0.000 0.294 40 Y C 2.103 177.992 175.900 -0.019 0.000 1.120 40 Y CA 0.044 58.130 58.100 -0.023 0.000 1.129 40 Y CB 0.028 38.474 38.460 -0.024 0.000 1.040 40 Y HN -0.125 nan 8.280 nan 0.000 0.519 41 K N 0.601 121.079 120.400 0.130 0.000 2.052 41 K HA -0.238 4.082 4.320 -0.000 0.000 0.215 41 K C 0.761 177.386 176.600 0.043 0.000 1.053 41 K CA 1.689 58.013 56.287 0.062 0.000 0.934 41 K CB -0.126 32.384 32.500 0.017 0.000 0.717 41 K HN -0.134 nan 8.250 nan 0.000 0.450 42 K N 0.819 121.236 120.400 0.028 0.000 2.579 42 K HA 0.273 4.593 4.320 -0.000 0.000 0.225 42 K C -1.642 174.974 176.600 0.027 0.000 0.992 42 K CA -0.209 56.091 56.287 0.020 0.000 1.018 42 K CB 1.327 33.829 32.500 0.004 0.000 1.249 42 K HN 0.023 nan 8.250 nan 0.000 0.489 43 S N 0.000 115.725 115.700 0.042 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.228 58.200 0.046 0.000 1.107 43 S CB 0.000 63.242 63.200 0.070 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517