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 1ees_9_B DATA FIRST_RESID 1 DATA SEQUENCE GSKERPEISL PSDFEHTIHV GFDAVTGEFT GIPEQWARLL QTSNIT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.075 116.776 115.700 0.002 0.000 2.994 2 S HA 0.055 4.525 4.470 0.001 0.000 0.247 2 S C -0.865 173.735 174.600 0.001 0.000 1.323 2 S CA -0.410 57.791 58.200 0.002 0.000 1.246 2 S CB -0.936 62.265 63.200 0.002 0.000 0.994 2 S HN 0.241 8.553 8.310 0.003 0.000 0.484 3 K N 2.609 123.010 120.400 0.001 0.000 2.278 3 K HA -0.087 4.234 4.320 0.002 0.000 0.289 3 K C -0.323 176.278 176.600 0.000 0.000 1.080 3 K CA 0.343 56.631 56.287 0.001 0.000 0.934 3 K CB -0.179 32.322 32.500 0.001 0.000 1.093 3 K HN -0.437 7.722 8.250 0.001 0.092 0.459 4 E N 3.885 124.085 120.200 -0.000 0.000 2.284 4 E HA 0.222 4.572 4.350 -0.001 0.000 0.255 4 E C -0.043 176.556 176.600 -0.001 0.000 1.052 4 E CA -1.148 55.252 56.400 -0.001 0.000 0.904 4 E CB 1.412 31.111 29.700 -0.001 0.000 1.217 4 E HN -0.107 8.253 8.360 0.000 0.000 0.438 5 R N 0.573 121.072 120.500 -0.002 0.000 2.915 5 R HA 0.018 4.357 4.340 -0.002 0.000 0.148 5 R C -0.894 175.404 176.300 -0.003 0.000 0.743 5 R CA -0.187 55.911 56.100 -0.002 0.000 1.502 5 R CB -0.910 29.389 30.300 -0.003 0.000 0.627 5 R HN 0.156 8.425 8.270 -0.002 0.000 0.563 6 P HA 0.008 4.425 4.420 -0.004 0.000 0.253 6 P C -1.286 176.011 177.300 -0.005 0.000 1.281 6 P CA -0.249 62.849 63.100 -0.004 0.000 0.792 6 P CB 0.024 31.721 31.700 -0.005 0.000 1.193 7 E N -2.116 118.081 120.200 -0.004 0.000 3.740 7 E HA -0.323 4.025 4.350 -0.004 0.000 0.265 7 E C 0.323 176.920 176.600 -0.005 0.000 1.532 7 E CA 1.664 58.061 56.400 -0.004 0.000 2.339 7 E CB -0.006 29.691 29.700 -0.005 0.000 2.063 7 E HN -0.341 7.905 8.360 -0.003 0.112 0.441 8 I N -0.793 119.773 120.570 -0.006 0.000 6.006 8 I HA -0.023 4.143 4.170 -0.006 0.000 0.187 8 I C -0.200 175.912 176.117 -0.009 0.000 0.901 8 I CA 0.519 61.815 61.300 -0.007 0.000 1.529 8 I CB 0.642 38.638 38.000 -0.007 0.000 1.326 8 I HN -0.152 8.055 8.210 -0.006 0.000 0.447 9 S N -0.307 115.387 115.700 -0.010 0.000 2.653 9 S HA 0.126 4.587 4.470 -0.014 0.000 0.268 9 S C -1.399 173.191 174.600 -0.017 0.000 1.153 9 S CA -0.060 58.132 58.200 -0.014 0.000 1.036 9 S CB 0.311 63.504 63.200 -0.013 0.000 1.103 9 S HN -0.142 8.162 8.310 -0.010 0.000 0.466 10 L N 7.490 128.701 121.223 -0.021 0.000 2.319 10 L HA 0.521 4.846 4.340 -0.024 0.000 0.281 10 L C -1.890 174.958 176.870 -0.037 0.000 1.005 10 L CA -3.315 51.510 54.840 -0.026 0.000 0.828 10 L CB 1.567 43.612 42.059 -0.023 0.000 1.227 10 L HN -0.020 8.198 8.230 -0.020 0.000 0.415 11 P HA 0.206 4.594 4.420 -0.055 0.000 0.268 11 P C -1.242 176.006 177.300 -0.087 0.000 1.282 11 P CA 0.015 63.081 63.100 -0.057 0.000 0.880 11 P CB -0.327 31.343 31.700 -0.049 0.000 0.971 12 S N 3.311 118.946 115.700 -0.107 0.000 2.614 12 S HA 0.193 4.531 4.470 -0.220 0.000 0.275 12 S C -2.032 172.440 174.600 -0.213 0.000 1.161 12 S CA -0.138 57.957 58.200 -0.175 0.000 0.969 12 S CB 2.519 65.643 63.200 -0.127 0.000 1.059 12 S HN -0.041 8.216 8.310 -0.087 0.000 0.482 13 D N 3.096 123.275 120.400 -0.368 0.000 2.722 13 D HA 0.252 4.782 4.640 -0.183 0.000 0.231 13 D C -1.567 174.461 176.300 -0.454 0.000 1.218 13 D CA 0.153 53.980 54.000 -0.289 0.000 0.753 13 D CB 0.697 41.415 40.800 -0.136 0.000 1.471 13 D HN -0.027 8.036 8.370 -0.512 0.000 0.455 14 F N 0.216 120.178 119.950 0.020 0.000 2.740 14 F HA 0.339 4.883 4.527 0.028 0.000 0.357 14 F C -0.847 174.974 175.800 0.035 0.000 1.141 14 F CA -0.639 57.379 58.000 0.030 0.000 1.044 14 F CB 1.629 40.649 39.000 0.034 0.000 1.430 14 F HN -0.123 8.222 8.300 0.074 0.000 0.518 15 E N -1.016 119.367 120.200 0.306 0.000 2.401 15 E HA 0.358 4.804 4.350 0.159 0.000 0.283 15 E C -2.283 174.422 176.600 0.175 0.000 1.053 15 E CA -0.692 55.814 56.400 0.176 0.000 0.842 15 E CB 2.408 32.175 29.700 0.112 0.000 1.222 15 E HN 0.505 9.080 8.360 0.359 0.000 0.429 16 H N 2.645 121.738 119.070 0.037 0.000 3.174 16 H HA 0.174 4.741 4.556 0.017 0.000 0.307 16 H C -1.868 173.452 175.328 -0.014 0.000 1.116 16 H CA 0.699 56.753 56.048 0.011 0.000 1.489 16 H CB 1.196 30.956 29.762 -0.002 0.000 2.104 16 H HN 0.173 8.542 8.280 0.149 0.000 0.414 17 T N 5.488 120.057 114.554 0.024 0.000 2.916 17 T HA 0.321 4.683 4.350 0.019 0.000 0.292 17 T C -0.964 173.658 174.700 -0.129 0.000 1.055 17 T CA -0.785 61.297 62.100 -0.031 0.000 1.009 17 T CB 1.463 70.272 68.868 -0.099 0.000 1.118 17 T HN 0.287 8.444 8.240 -0.138 0.000 0.497 18 I N -0.240 120.193 120.570 -0.229 0.000 3.617 18 I HA 0.346 4.410 4.170 -0.175 0.000 0.283 18 I C -1.610 174.091 176.117 -0.692 0.000 1.160 18 I CA -1.790 59.338 61.300 -0.286 0.000 1.084 18 I CB 0.668 38.645 38.000 -0.039 0.000 1.365 18 I HN -0.169 7.936 8.210 -0.174 0.000 0.494 19 H N -1.332 117.766 119.070 0.047 0.000 2.928 19 H HA 0.355 4.943 4.556 0.054 0.000 0.371 19 H C -0.542 174.818 175.328 0.052 0.000 1.186 19 H CA -0.661 55.416 56.048 0.048 0.000 1.134 19 H CB 1.776 31.561 29.762 0.038 0.000 1.824 19 H HN -0.080 8.265 8.280 0.109 0.000 0.554 20 V N 1.259 121.281 119.914 0.180 0.000 2.716 20 V HA 0.169 4.356 4.120 0.112 0.000 0.304 20 V C 0.495 176.683 176.094 0.158 0.000 1.053 20 V CA -0.509 61.880 62.300 0.147 0.000 0.984 20 V CB 1.397 33.316 31.823 0.161 0.000 1.021 20 V HN 0.374 8.683 8.190 0.198 0.000 0.467 21 G N 5.293 114.194 108.800 0.169 0.000 4.232 21 G HA2 0.196 4.220 3.960 0.107 0.000 0.304 21 G HA3 0.196 4.244 3.960 0.147 0.000 0.304 21 G C -1.462 173.614 174.900 0.292 0.000 1.295 21 G CA -0.166 45.033 45.100 0.164 0.000 1.398 21 G HN 0.420 8.807 8.290 0.161 0.000 0.571 22 F N 0.658 120.637 119.950 0.048 0.000 2.871 22 F HA -0.135 4.417 4.527 0.042 0.000 0.322 22 F C -2.370 173.468 175.800 0.064 0.000 1.029 22 F CA -0.202 57.830 58.000 0.053 0.000 1.197 22 F CB 2.869 41.905 39.000 0.059 0.000 1.478 22 F HN -0.682 7.694 8.300 0.204 0.047 0.709 23 D N 3.983 124.433 120.400 0.084 0.000 2.400 23 D HA -0.114 4.586 4.640 0.100 0.000 0.238 23 D C -0.144 176.264 176.300 0.180 0.000 1.157 23 D CA 0.712 54.775 54.000 0.104 0.000 0.889 23 D CB 1.126 41.937 40.800 0.019 0.000 1.199 23 D HN -0.053 8.244 8.370 -0.122 0.000 0.436 24 A N 2.411 125.315 122.820 0.140 0.000 2.046 24 A HA -0.211 4.176 4.320 0.112 0.000 0.265 24 A C -0.599 177.090 177.584 0.176 0.000 1.343 24 A CA 1.387 53.505 52.037 0.134 0.000 0.749 24 A CB -0.895 18.168 19.000 0.106 0.000 1.171 24 A HN 0.476 8.693 8.150 0.112 0.000 0.316 25 V N -1.002 119.029 119.914 0.195 0.000 2.911 25 V HA -0.076 4.164 4.120 0.200 0.000 0.237 25 V C 2.161 178.352 176.094 0.162 0.000 1.156 25 V CA 1.374 63.805 62.300 0.219 0.000 1.180 25 V CB 0.821 32.820 31.823 0.293 0.000 0.932 25 V HN -0.153 8.148 8.190 0.184 0.000 0.483 26 T N 1.459 116.108 114.554 0.158 0.000 3.014 26 T HA -0.172 4.177 4.350 -0.002 0.000 0.263 26 T C 0.958 175.674 174.700 0.026 0.000 1.078 26 T CA 2.364 64.509 62.100 0.076 0.000 1.135 26 T CB -0.130 68.816 68.868 0.129 0.000 0.895 26 T HN 0.027 8.375 8.240 0.180 0.000 0.480 27 G N -0.253 108.581 108.800 0.057 0.000 3.562 27 G HA2 0.115 4.090 3.960 0.025 0.000 0.279 27 G HA3 0.115 4.105 3.960 0.050 0.000 0.279 27 G C -1.768 173.169 174.900 0.061 0.000 1.314 27 G CA -0.499 44.629 45.100 0.046 0.000 1.189 27 G HN -0.052 8.288 8.290 0.084 0.000 0.562 28 E N 0.474 120.712 120.200 0.064 0.000 2.278 28 E HA 0.110 4.518 4.350 0.096 0.000 0.272 28 E C -1.973 174.697 176.600 0.118 0.000 0.890 28 E CA -0.418 56.032 56.400 0.084 0.000 0.770 28 E CB 2.625 32.368 29.700 0.071 0.000 1.212 28 E HN -0.709 7.564 8.360 0.039 0.110 0.415 29 F N 7.264 127.184 119.950 -0.049 0.000 2.671 29 F HA 0.368 4.842 4.527 -0.090 0.000 0.332 29 F C -1.372 174.404 175.800 -0.041 0.000 1.189 29 F CA 0.413 58.372 58.000 -0.067 0.000 0.988 29 F CB 1.079 40.032 39.000 -0.079 0.000 1.258 29 F HN 0.217 8.637 8.300 0.200 0.000 0.471 30 T N 2.847 117.006 114.554 -0.659 0.000 3.525 30 T HA 0.145 4.003 4.350 -0.819 0.000 0.286 30 T C 0.338 174.747 174.700 -0.485 0.000 0.944 30 T CA -0.025 61.702 62.100 -0.622 0.000 1.063 30 T CB 0.724 69.431 68.868 -0.269 0.000 1.179 30 T HN 0.234 8.233 8.240 -0.400 0.000 0.493 31 G N 2.422 111.047 108.800 -0.291 0.000 3.288 31 G HA2 0.358 4.212 3.960 -0.176 0.000 0.285 31 G HA3 0.358 4.230 3.960 -0.147 0.000 0.285 31 G C -1.856 172.990 174.900 -0.090 0.000 3.680 31 G CA -0.301 44.695 45.100 -0.172 0.000 0.508 31 G HN -0.029 8.119 8.290 -0.237 0.000 0.300 32 I N 2.269 122.803 120.570 -0.061 0.000 2.603 32 I HA 0.285 4.452 4.170 -0.006 0.000 0.300 32 I C -2.025 174.104 176.117 0.020 0.000 1.017 32 I CA -2.995 58.300 61.300 -0.009 0.000 1.098 32 I CB 2.222 40.223 38.000 0.000 0.000 1.279 32 I HN -0.341 7.826 8.210 -0.071 0.000 0.437 33 P HA 0.029 4.466 4.420 0.030 0.000 0.271 33 P C -0.873 176.478 177.300 0.085 0.000 1.226 33 P CA 0.124 63.251 63.100 0.045 0.000 0.765 33 P CB 0.300 32.020 31.700 0.033 0.000 0.835 34 E N 1.994 122.238 120.200 0.073 0.000 8.683 34 E HA -0.315 4.081 4.350 0.077 0.000 0.467 34 E C -0.492 176.198 176.600 0.149 0.000 1.143 34 E CA 1.163 57.624 56.400 0.102 0.000 1.985 34 E CB -0.032 29.734 29.700 0.110 0.000 1.008 34 E HN 0.226 8.616 8.360 0.050 0.000 0.308 35 Q N 0.639 120.530 119.800 0.150 0.000 2.339 35 Q HA -0.017 4.311 4.340 -0.020 0.000 0.205 35 Q C -0.489 175.748 176.000 0.394 0.000 0.925 35 Q CA 1.077 56.939 55.803 0.098 0.000 0.898 35 Q CB 1.115 29.868 28.738 0.025 0.000 1.013 35 Q HN 0.362 8.710 8.270 0.129 0.000 0.504 36 W N -4.038 117.260 121.300 -0.003 0.000 0.324 36 W HA -0.056 4.595 4.660 -0.014 0.000 0.266 36 W C -2.355 174.159 176.519 -0.009 0.000 0.592 36 W CA -0.458 56.882 57.345 -0.008 0.000 0.751 36 W CB 0.140 29.598 29.460 -0.003 0.000 0.833 36 W HN -0.557 7.841 8.180 0.363 0.000 0.459 37 A N -0.227 122.701 122.820 0.180 0.000 2.503 37 A HA 0.097 4.433 4.320 0.026 0.000 0.275 37 A C -1.207 176.412 177.584 0.058 0.000 1.339 37 A CA 0.298 52.381 52.037 0.076 0.000 0.984 37 A CB 0.799 19.852 19.000 0.088 0.000 1.382 37 A HN -0.259 8.020 8.150 0.215 0.000 0.609 38 R N 2.297 122.817 120.500 0.034 0.000 4.902 38 R HA -0.051 4.313 4.340 0.040 0.000 0.201 38 R C -0.059 176.247 176.300 0.011 0.000 2.020 38 R CA -0.923 55.193 56.100 0.026 0.000 1.674 38 R CB -1.940 28.366 30.300 0.010 0.000 1.349 38 R HN 0.691 8.968 8.270 0.011 0.000 0.813 39 L N -1.265 119.967 121.223 0.015 0.000 2.171 39 L HA -0.391 3.949 4.340 0.001 0.000 0.216 39 L C 1.363 178.236 176.870 0.004 0.000 1.084 39 L CA 3.060 57.905 54.840 0.007 0.000 0.771 39 L CB -0.505 41.561 42.059 0.012 0.000 0.890 39 L HN 0.221 8.341 8.230 0.025 0.125 0.437 40 L N -7.559 113.669 121.223 0.008 0.000 2.777 40 L HA -0.040 4.303 4.340 0.004 0.000 0.244 40 L C -0.072 176.799 176.870 0.002 0.000 1.235 40 L CA -0.337 54.507 54.840 0.006 0.000 1.062 40 L CB -1.825 40.239 42.059 0.010 0.000 1.340 40 L HN -0.617 7.578 8.230 0.013 0.043 0.439 41 Q N -0.729 119.069 119.800 -0.003 0.000 2.294 41 Q HA -0.377 3.957 4.340 -0.010 0.000 0.215 41 Q C 0.808 176.805 176.000 -0.006 0.000 1.000 41 Q CA 2.474 58.273 55.803 -0.008 0.000 0.916 41 Q CB -0.178 28.553 28.738 -0.012 0.000 0.932 41 Q HN -0.306 7.827 8.270 -0.003 0.135 0.420 42 T N 1.775 116.327 114.554 -0.003 0.000 3.375 42 T HA 0.168 4.516 4.350 -0.003 0.000 0.363 42 T C -1.312 173.388 174.700 0.000 0.000 1.837 42 T CA -1.523 60.575 62.100 -0.002 0.000 1.445 42 T CB -0.820 68.046 68.868 -0.002 0.000 1.089 42 T HN -0.002 8.188 8.240 -0.002 0.048 0.722 43 S N 3.995 119.696 115.700 0.001 0.000 3.338 43 S HA -0.333 4.165 4.470 0.005 -0.026 0.211 43 S C -0.543 174.059 174.600 0.003 0.000 0.810 43 S CA 0.993 59.195 58.200 0.003 0.000 1.535 43 S CB -1.020 62.182 63.200 0.004 0.000 1.460 43 S HN 0.134 8.404 8.310 0.000 0.041 0.567 44 N N 1.764 120.466 118.700 0.002 0.000 2.473 44 N HA 0.149 4.890 4.740 0.002 0.000 0.291 44 N C -0.468 175.044 175.510 0.002 0.000 1.083 44 N CA 0.048 53.099 53.050 0.002 0.000 0.951 44 N CB 1.171 39.658 38.487 0.001 0.000 1.164 44 N HN 0.132 8.464 8.380 0.002 0.050 0.480 45 I N 0.244 120.815 120.570 0.002 0.000 7.371 45 I HA -0.427 3.744 4.170 0.002 0.000 0.126 45 I C -0.595 175.525 176.117 0.003 0.000 1.532 45 I CA 0.750 62.051 61.300 0.003 0.000 2.388 45 I CB -0.114 37.887 38.000 0.002 0.000 3.069 45 I HN 0.245 8.456 8.210 0.002 0.000 0.264 46 T N 0.000 114.556 114.554 0.004 0.000 3.816 46 T HA 0.000 4.353 4.350 0.005 0.000 0.228 46 T CA 0.000 62.103 62.100 0.005 0.000 1.349 46 T CB 0.000 68.871 68.868 0.005 0.000 0.612 46 T HN 0.000 8.242 8.240 0.003 0.000 0.658