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_L 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 0.000 175.058 175.328 -0.449 0.000 0.993 2 H CA 0.000 55.818 56.048 -0.384 0.000 1.023 2 H CB 0.000 29.588 29.762 -0.290 0.000 1.292 3 Y N 0.820 121.184 120.300 0.107 0.000 2.654 3 Y HA 0.458 5.008 4.550 0.000 0.000 0.327 3 Y C 0.594 176.510 175.900 0.028 0.000 1.122 3 Y CA -0.918 57.196 58.100 0.023 0.000 1.227 3 Y CB 0.546 39.000 38.460 -0.010 0.000 1.370 3 Y HN 0.168 nan 8.280 nan 0.000 0.528 4 E N 1.394 121.704 120.200 0.182 0.000 2.392 4 E HA 0.106 4.456 4.350 0.000 0.000 0.264 4 E C -0.917 175.726 176.600 0.071 0.000 1.024 4 E CA 0.109 56.559 56.400 0.084 0.000 0.903 4 E CB 0.593 30.317 29.700 0.041 0.000 0.963 4 E HN 0.598 nan 8.360 nan 0.000 0.432 5 E N -0.290 119.933 120.200 0.040 0.000 2.299 5 E HA 0.674 5.024 4.350 0.000 0.000 0.265 5 E C -0.241 176.359 176.600 0.000 0.000 0.911 5 E CA -0.854 55.560 56.400 0.024 0.000 0.789 5 E CB 1.976 31.693 29.700 0.027 0.000 1.246 5 E HN 0.612 nan 8.360 nan 0.000 0.427 6 G N 1.339 110.134 108.800 -0.009 0.000 2.555 6 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 6 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 6 G C -2.895 171.985 174.900 -0.033 0.000 1.275 6 G CA -1.373 43.716 45.100 -0.018 0.000 0.871 6 G HN 0.354 nan 8.290 nan 0.000 0.603 7 P HA 0.330 nan 4.420 nan 0.000 0.261 7 P C 1.169 178.432 177.300 -0.062 0.000 1.173 7 P CA 2.365 65.438 63.100 -0.044 0.000 0.760 7 P CB 0.514 32.195 31.700 -0.032 0.000 0.783 8 G N 2.742 111.486 108.800 -0.093 0.000 2.184 8 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 8 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 8 G C 0.986 175.796 174.900 -0.151 0.000 0.975 8 G CA 0.122 45.143 45.100 -0.132 0.000 0.642 8 G HN 0.504 nan 8.290 nan 0.000 0.536 9 K N 0.207 120.536 120.400 -0.118 0.000 2.402 9 K HA 0.122 4.442 4.320 0.000 0.000 0.203 9 K C 1.264 177.800 176.600 -0.107 0.000 1.077 9 K CA 0.681 56.909 56.287 -0.100 0.000 1.051 9 K CB 0.238 32.709 32.500 -0.048 0.000 0.907 9 K HN 0.614 nan 8.250 nan 0.000 0.554 10 N N 1.583 120.210 118.700 -0.122 0.000 2.376 10 N HA 0.077 4.817 4.740 0.000 0.000 0.249 10 N C 0.189 175.597 175.510 -0.169 0.000 1.140 10 N CA -0.286 52.700 53.050 -0.108 0.000 0.870 10 N CB -0.347 38.102 38.487 -0.062 0.000 1.124 10 N HN 0.192 nan 8.380 nan 0.000 0.505 11 I N -4.157 116.250 120.570 -0.272 0.000 2.828 11 I HA 0.519 4.689 4.170 0.000 0.000 0.302 11 I C -1.934 173.958 176.117 -0.373 0.000 1.101 11 I CA -2.157 58.901 61.300 -0.402 0.000 1.031 11 I CB 2.305 39.809 38.000 -0.828 0.000 1.231 11 I HN -0.344 nan 8.210 nan 0.000 0.427 12 P HA 0.077 nan 4.420 nan 0.000 0.245 12 P C -0.260 177.025 177.300 -0.026 0.000 1.212 12 P CA 0.725 63.762 63.100 -0.105 0.000 0.774 12 P CB -0.227 31.460 31.700 -0.022 0.000 0.999 13 F N -1.809 118.066 119.950 -0.125 0.000 2.579 13 F HA 0.736 5.263 4.527 0.000 0.000 0.324 13 F C 0.060 175.805 175.800 -0.090 0.000 1.058 13 F CA -1.752 56.175 58.000 -0.122 0.000 0.944 13 F CB 0.809 39.706 39.000 -0.171 0.000 1.245 13 F HN -0.359 nan 8.300 nan 0.000 0.477 14 S N 0.409 116.158 115.700 0.082 0.000 2.554 14 S HA 0.525 4.995 4.470 0.000 0.000 0.278 14 S C 0.079 174.720 174.600 0.068 0.000 1.242 14 S CA -0.245 57.955 58.200 0.000 0.000 1.051 14 S CB 1.219 64.425 63.200 0.009 0.000 0.986 14 S HN 1.164 nan 8.310 nan 0.000 0.502 15 V N 2.449 122.357 119.914 -0.011 0.000 2.988 15 V HA 0.485 4.605 4.120 0.000 0.000 0.356 15 V C 1.157 177.237 176.094 -0.023 0.000 1.380 15 V CA -0.089 62.219 62.300 0.014 0.000 1.184 15 V CB -0.011 31.814 31.823 0.003 0.000 1.204 15 V HN 0.746 nan 8.190 nan 0.000 0.530 16 E N 1.890 122.078 120.200 -0.019 0.000 2.106 16 E HA -0.050 4.300 4.350 0.000 0.000 0.192 16 E C 0.988 177.576 176.600 -0.021 0.000 0.984 16 E CA 1.062 57.450 56.400 -0.020 0.000 0.806 16 E CB 0.090 29.784 29.700 -0.010 0.000 0.750 16 E HN 0.775 nan 8.360 nan 0.000 0.458 17 N N -0.211 118.480 118.700 -0.016 0.000 2.442 17 N HA 0.031 4.771 4.740 0.000 0.000 0.274 17 N C 0.374 175.824 175.510 -0.100 0.000 1.002 17 N CA -0.115 52.920 53.050 -0.025 0.000 0.910 17 N CB 0.994 39.506 38.487 0.042 0.000 1.244 17 N HN 0.081 nan 8.380 nan 0.000 0.492 18 K N 2.480 122.719 120.400 -0.269 0.000 2.280 18 K HA -0.076 4.244 4.320 0.000 0.000 0.202 18 K C 0.747 177.025 176.600 -0.536 0.000 1.047 18 K CA 0.991 56.998 56.287 -0.466 0.000 0.942 18 K CB 0.006 32.082 32.500 -0.706 0.000 0.739 18 K HN 0.533 nan 8.250 nan 0.000 0.457 19 W N 1.145 122.459 121.300 0.023 0.000 2.523 19 W HA 0.214 4.874 4.660 -0.000 0.000 0.278 19 W C 2.566 179.097 176.519 0.020 0.000 1.236 19 W CA -0.277 57.080 57.345 0.019 0.000 1.306 19 W CB 0.103 29.572 29.460 0.015 0.000 1.101 19 W HN -0.036 nan 8.180 nan 0.000 0.577 20 R N 0.712 121.314 120.500 0.170 0.000 2.090 20 R HA -0.135 4.205 4.340 0.000 0.000 0.228 20 R C 2.119 178.460 176.300 0.069 0.000 1.110 20 R CA 1.160 57.327 56.100 0.113 0.000 0.973 20 R CB -0.552 29.797 30.300 0.082 0.000 0.869 20 R HN 0.196 nan 8.270 nan 0.000 0.440 21 L N 1.101 122.343 121.223 0.032 0.000 2.046 21 L HA -0.159 4.181 4.340 0.000 0.000 0.208 21 L C 2.062 178.935 176.870 0.005 0.000 1.077 21 L CA 1.503 56.350 54.840 0.012 0.000 0.747 21 L CB -0.622 41.433 42.059 -0.006 0.000 0.896 21 L HN 0.195 nan 8.230 nan 0.000 0.432 22 L N -0.025 121.213 121.223 0.026 0.000 2.042 22 L HA -0.107 4.233 4.340 0.000 0.000 0.210 22 L C 2.500 179.424 176.870 0.091 0.000 1.076 22 L CA 2.103 56.986 54.840 0.072 0.000 0.749 22 L CB -1.137 41.021 42.059 0.165 0.000 0.893 22 L HN 0.312 nan 8.230 nan 0.000 0.432 23 A N -1.003 121.877 122.820 0.100 0.000 1.902 23 A HA -0.194 4.126 4.320 0.000 0.000 0.217 23 A C 2.209 179.822 177.584 0.048 0.000 1.181 23 A CA 2.003 54.089 52.037 0.081 0.000 0.623 23 A CB -0.498 18.552 19.000 0.084 0.000 0.818 23 A HN 0.453 nan 8.150 nan 0.000 0.443 24 M N -0.829 118.781 119.600 0.017 0.000 2.067 24 M HA -0.109 4.371 4.480 0.000 0.000 0.260 24 M C 2.358 178.622 176.300 -0.060 0.000 1.069 24 M CA 1.637 56.916 55.300 -0.035 0.000 1.117 24 M CB -1.248 31.304 32.600 -0.080 0.000 1.334 24 M HN 0.452 nan 8.290 nan 0.000 0.407 25 M N -1.195 118.368 119.600 -0.062 0.000 2.159 25 M HA -0.177 4.303 4.480 0.000 0.000 0.263 25 M C 2.126 178.534 176.300 0.180 0.000 1.063 25 M CA 1.515 56.820 55.300 0.007 0.000 1.110 25 M CB -0.749 31.899 32.600 0.079 0.000 1.374 25 M HN 0.261 nan 8.290 nan 0.000 0.411 26 T N 1.074 115.710 114.554 0.136 0.000 2.777 26 T HA -0.049 4.301 4.350 0.000 0.000 0.266 26 T C 1.769 176.544 174.700 0.124 0.000 1.040 26 T CA 1.024 63.210 62.100 0.142 0.000 1.141 26 T CB -0.116 68.814 68.868 0.102 0.000 0.868 26 T HN 0.286 nan 8.240 nan 0.000 0.444 27 L N -0.392 120.884 121.223 0.089 0.000 2.072 27 L HA 0.015 4.355 4.340 0.000 0.000 0.205 27 L C 2.182 179.098 176.870 0.076 0.000 1.079 27 L CA 1.180 56.060 54.840 0.068 0.000 0.752 27 L CB -0.488 41.599 42.059 0.047 0.000 0.906 27 L HN 0.243 nan 8.230 nan 0.000 0.436 28 F N 0.651 120.514 119.950 -0.144 0.000 2.026 28 F HA -0.268 4.259 4.527 0.000 0.000 0.296 28 F C 2.210 177.867 175.800 -0.239 0.000 1.133 28 F CA 1.743 59.575 58.000 -0.281 0.000 1.188 28 F CB -0.560 38.116 39.000 -0.540 0.000 0.968 28 F HN -0.137 nan 8.300 nan 0.000 0.476 29 F N 0.147 120.148 119.950 0.085 0.000 2.234 29 F HA -0.001 4.526 4.527 0.000 0.000 0.299 29 F C 2.635 178.444 175.800 0.016 0.000 1.087 29 F CA 0.894 58.880 58.000 -0.024 0.000 1.340 29 F CB -1.182 37.845 39.000 0.045 0.000 1.031 29 F HN 0.106 nan 8.300 nan 0.000 0.500 30 G N -0.145 108.783 108.800 0.214 0.000 2.402 30 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 30 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 30 G C 1.764 176.763 174.900 0.165 0.000 1.162 30 G CA 1.054 46.265 45.100 0.185 0.000 0.777 30 G HN 0.433 nan 8.290 nan 0.000 0.539 31 S N 0.774 116.514 115.700 0.066 0.000 2.368 31 S HA 0.027 4.497 4.470 0.000 0.000 0.225 31 S C 2.484 177.103 174.600 0.032 0.000 1.030 31 S CA 1.556 59.767 58.200 0.018 0.000 0.999 31 S CB -0.930 62.243 63.200 -0.045 0.000 0.844 31 S HN 0.431 nan 8.310 nan 0.000 0.459 32 G N 0.786 109.581 108.800 -0.008 0.000 2.421 32 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 32 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 32 G C 1.230 176.222 174.900 0.153 0.000 1.171 32 G CA 0.826 45.932 45.100 0.010 0.000 0.775 32 G HN 0.515 nan 8.290 nan 0.000 0.543 33 F N 2.280 122.286 119.950 0.094 0.000 2.234 33 F HA 0.155 4.682 4.527 -0.000 0.000 0.299 33 F C 2.687 178.671 175.800 0.306 0.000 1.087 33 F CA 1.185 59.290 58.000 0.175 0.000 1.340 33 F CB 0.008 39.104 39.000 0.160 0.000 1.031 33 F HN 0.217 nan 8.300 nan 0.000 0.500 34 A N 0.036 123.060 122.820 0.341 0.000 2.016 34 A HA 0.128 4.448 4.320 0.000 0.000 0.217 34 A C 2.389 180.221 177.584 0.413 0.000 1.162 34 A CA 1.045 53.322 52.037 0.399 0.000 0.662 34 A CB -1.342 17.866 19.000 0.347 0.000 0.812 34 A HN 0.431 nan 8.150 nan 0.000 0.450 35 A N 0.951 123.895 122.820 0.206 0.000 1.884 35 A HA -0.155 4.165 4.320 0.000 0.000 0.219 35 A C 0.259 177.904 177.584 0.102 0.000 1.197 35 A CA 2.228 54.348 52.037 0.139 0.000 0.637 35 A CB -1.857 17.166 19.000 0.038 0.000 0.827 35 A HN 0.445 nan 8.150 nan 0.000 0.450 36 P HA -0.121 nan 4.420 nan 0.000 0.216 36 P C 1.038 178.175 177.300 -0.271 0.000 1.150 36 P CA 1.087 64.059 63.100 -0.214 0.000 0.837 36 P CB -0.196 31.260 31.700 -0.407 0.000 0.786 37 F N -2.283 117.605 119.950 -0.104 0.000 2.134 37 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 37 F C 1.997 177.640 175.800 -0.262 0.000 1.097 37 F CA 1.248 59.128 58.000 -0.200 0.000 1.264 37 F CB -1.188 37.652 39.000 -0.265 0.000 1.001 37 F HN -0.148 nan 8.300 nan 0.000 0.479 38 F N -0.370 119.655 119.950 0.125 0.000 2.367 38 F HA -0.039 4.488 4.527 0.000 0.000 0.298 38 F C 2.194 178.033 175.800 0.064 0.000 1.094 38 F CA 0.758 58.807 58.000 0.083 0.000 1.409 38 F CB -0.594 38.443 39.000 0.062 0.000 1.064 38 F HN -0.096 nan 8.300 nan 0.000 0.528 39 I N -1.147 119.514 120.570 0.152 0.000 2.286 39 I HA -0.212 3.958 4.170 0.000 0.000 0.245 39 I C 2.218 178.391 176.117 0.093 0.000 1.104 39 I CA 0.669 62.035 61.300 0.111 0.000 1.397 39 I CB -0.418 37.604 38.000 0.036 0.000 1.072 39 I HN -0.110 nan 8.210 nan 0.000 0.417 40 V N 1.033 120.945 119.914 -0.002 0.000 2.343 40 V HA -0.280 3.840 4.120 0.000 0.000 0.247 40 V C 2.646 178.730 176.094 -0.017 0.000 1.051 40 V CA 1.945 64.222 62.300 -0.038 0.000 1.036 40 V CB -0.742 31.017 31.823 -0.106 0.000 0.654 40 V HN 0.427 nan 8.190 nan 0.000 0.451 41 R N -0.502 119.987 120.500 -0.020 0.000 2.081 41 R HA -0.248 4.092 4.340 0.000 0.000 0.235 41 R C 2.397 178.725 176.300 0.047 0.000 1.131 41 R CA 2.234 58.322 56.100 -0.020 0.000 0.960 41 R CB -0.472 29.775 30.300 -0.088 0.000 0.856 41 R HN 0.714 nan 8.270 nan 0.000 0.436 42 H N 0.408 119.489 119.070 0.018 0.000 2.290 42 H HA -0.107 4.449 4.556 0.000 0.000 0.298 42 H C 1.969 177.301 175.328 0.008 0.000 1.087 42 H CA 2.211 58.277 56.048 0.029 0.000 1.291 42 H CB -0.021 29.768 29.762 0.044 0.000 1.369 42 H HN 0.209 nan 8.280 nan 0.000 0.492 43 Q N 0.024 119.768 119.800 -0.094 0.000 2.170 43 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 43 Q C 2.668 178.593 176.000 -0.124 0.000 0.976 43 Q CA 1.194 56.909 55.803 -0.147 0.000 0.858 43 Q CB -0.098 28.616 28.738 -0.040 0.000 0.907 43 Q HN 0.544 nan 8.270 nan 0.000 0.433 44 L N -0.195 120.979 121.223 -0.082 0.000 2.156 44 L HA -0.080 4.260 4.340 0.000 0.000 0.208 44 L C 2.034 178.862 176.870 -0.070 0.000 1.095 44 L CA 0.521 55.323 54.840 -0.064 0.000 0.770 44 L CB -0.187 41.845 42.059 -0.045 0.000 0.914 44 L HN 0.141 nan 8.230 nan 0.000 0.439 45 L N -0.698 120.475 121.223 -0.082 0.000 2.599 45 L HA -0.050 4.290 4.340 0.000 0.000 0.230 45 L C 2.053 178.865 176.870 -0.096 0.000 1.141 45 L CA 0.455 55.254 54.840 -0.068 0.000 0.877 45 L CB -0.166 41.874 42.059 -0.031 0.000 1.009 45 L HN 0.190 nan 8.230 nan 0.000 0.447 46 K N 0.034 120.342 120.400 -0.153 0.000 2.211 46 K HA 0.067 4.387 4.320 0.000 0.000 0.201 46 K C 0.533 177.083 176.600 -0.084 0.000 1.052 46 K CA 0.468 56.669 56.287 -0.144 0.000 0.973 46 K CB 0.519 32.889 32.500 -0.217 0.000 0.766 46 K HN 0.034 nan 8.250 nan 0.000 0.466 47 K N 0.000 120.354 120.400 -0.076 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 47 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543