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 3g9r_1_D DATA FIRST_RESID 2 DATA SEQUENCE LDKWASLWNW FNITNWLWYI KIEELKSKIK RIENEIKRIK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.835 176.870 -0.058 0.000 1.165 2 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 2 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 3 D N 0.866 121.213 120.400 -0.088 0.000 2.399 3 D HA 0.137 4.777 4.640 0.001 0.000 0.241 3 D C 0.936 177.199 176.300 -0.062 0.000 1.133 3 D CA 0.142 54.120 54.000 -0.035 0.000 0.890 3 D CB 1.189 42.005 40.800 0.027 0.000 1.201 3 D HN 0.136 nan 8.370 nan 0.000 0.432 4 K N 1.179 121.593 120.400 0.023 0.000 2.063 4 K HA -0.172 4.149 4.320 0.001 0.000 0.208 4 K C 1.941 178.559 176.600 0.031 0.000 1.048 4 K CA 1.149 57.456 56.287 0.032 0.000 0.928 4 K CB -0.081 32.456 32.500 0.062 0.000 0.713 4 K HN 0.590 nan 8.250 nan 0.000 0.442 5 W N 1.575 122.871 121.300 -0.007 0.000 2.363 5 W HA -0.163 4.496 4.660 -0.002 0.000 0.296 5 W C 1.908 178.428 176.519 0.002 0.000 1.212 5 W CA 1.412 58.738 57.345 -0.033 0.000 1.260 5 W CB -0.511 28.913 29.460 -0.061 0.000 1.131 5 W HN -0.001 nan 8.180 nan 0.000 0.530 6 A N 0.339 122.516 122.820 -1.072 0.000 1.873 6 A HA -0.172 4.148 4.320 0.001 0.000 0.215 6 A C 2.242 179.598 177.584 -0.380 0.000 1.186 6 A CA 2.278 53.655 52.037 -1.099 0.000 0.616 6 A CB -1.515 16.883 19.000 -1.003 0.000 0.823 6 A HN 0.392 nan 8.150 nan 0.000 0.442 7 S N -0.830 114.741 115.700 -0.215 0.000 2.368 7 S HA -0.131 4.339 4.470 0.001 0.000 0.225 7 S C 1.911 176.570 174.600 0.099 0.000 1.030 7 S CA 1.506 59.682 58.200 -0.040 0.000 0.999 7 S CB -0.420 62.804 63.200 0.039 0.000 0.844 7 S HN 0.346 nan 8.310 nan 0.000 0.459 8 L N 1.417 122.649 121.223 0.015 0.000 2.083 8 L HA 0.029 4.370 4.340 0.001 0.000 0.209 8 L C 2.012 178.695 176.870 -0.311 0.000 1.083 8 L CA 1.763 56.531 54.840 -0.119 0.000 0.752 8 L CB -0.973 40.941 42.059 -0.242 0.000 0.899 8 L HN 0.640 nan 8.230 nan 0.000 0.433 9 W N 0.054 121.117 121.300 -0.395 0.000 2.388 9 W HA -0.230 4.428 4.660 -0.003 0.000 0.294 9 W C 2.033 178.507 176.519 -0.074 0.000 1.212 9 W CA 1.353 58.551 57.345 -0.245 0.000 1.271 9 W CB -0.064 29.307 29.460 -0.148 0.000 1.126 9 W HN 0.331 nan 8.180 nan 0.000 0.535 10 N N -0.558 118.094 118.700 -0.081 0.000 2.142 10 N HA -0.224 4.517 4.740 0.001 0.000 0.186 10 N C 1.498 176.945 175.510 -0.105 0.000 1.023 10 N CA 1.792 54.719 53.050 -0.206 0.000 0.852 10 N CB -0.792 37.564 38.487 -0.217 0.000 0.998 10 N HN 0.102 nan 8.380 nan 0.000 0.424 11 W N 0.730 121.998 121.300 -0.054 0.000 2.358 11 W HA -0.075 4.589 4.660 0.006 0.000 0.303 11 W C 1.802 178.452 176.519 0.218 0.000 1.208 11 W CA 0.403 57.786 57.345 0.063 0.000 1.274 11 W CB -0.342 29.177 29.460 0.099 0.000 1.138 11 W HN 0.017 nan 8.180 nan 0.000 0.515 12 F N 0.482 120.577 119.950 0.241 0.000 2.095 12 F HA -0.236 4.291 4.527 0.000 0.000 0.298 12 F C 1.928 177.740 175.800 0.019 0.000 1.104 12 F CA 1.578 59.672 58.000 0.157 0.000 1.232 12 F CB -1.574 37.535 39.000 0.181 0.000 0.987 12 F HN -0.057 nan 8.300 nan 0.000 0.475 13 N N -0.094 118.619 118.700 0.021 0.000 2.216 13 N HA -0.062 4.678 4.740 0.001 0.000 0.183 13 N C 1.962 177.462 175.510 -0.016 0.000 1.017 13 N CA 0.731 53.687 53.050 -0.158 0.000 0.861 13 N CB -0.138 38.031 38.487 -0.530 0.000 0.986 13 N HN 0.131 nan 8.380 nan 0.000 0.428 14 I N 0.281 120.845 120.570 -0.011 0.000 2.252 14 I HA -0.250 3.920 4.170 0.001 0.000 0.245 14 I C 2.324 178.523 176.117 0.137 0.000 1.102 14 I CA 1.261 62.577 61.300 0.028 0.000 1.385 14 I CB -0.447 37.509 38.000 -0.073 0.000 1.064 14 I HN 0.360 nan 8.210 nan 0.000 0.414 15 T N -2.131 112.535 114.554 0.187 0.000 2.904 15 T HA -0.118 4.232 4.350 0.001 0.000 0.267 15 T C 1.707 176.562 174.700 0.258 0.000 1.059 15 T CA 1.264 63.474 62.100 0.183 0.000 1.137 15 T CB -0.484 68.556 68.868 0.285 0.000 0.879 15 T HN 0.163 nan 8.240 nan 0.000 0.467 16 N N 0.380 119.274 118.700 0.323 0.000 2.149 16 N HA -0.093 4.648 4.740 0.001 0.000 0.188 16 N C 1.419 177.178 175.510 0.415 0.000 1.019 16 N CA 1.373 54.647 53.050 0.373 0.000 0.857 16 N CB -0.581 38.062 38.487 0.261 0.000 0.997 16 N HN 0.666 nan 8.380 nan 0.000 0.426 17 W N 0.714 122.077 121.300 0.105 0.000 2.381 17 W HA -0.093 4.566 4.660 -0.001 0.000 0.301 17 W C 1.433 178.015 176.519 0.105 0.000 1.205 17 W CA 0.600 58.004 57.345 0.098 0.000 1.285 17 W CB -0.165 29.301 29.460 0.010 0.000 1.133 17 W HN 0.103 nan 8.180 nan 0.000 0.521 18 L N -0.924 120.323 121.223 0.040 0.000 2.083 18 L HA -0.222 4.119 4.340 0.001 0.000 0.209 18 L C 2.249 178.990 176.870 -0.214 0.000 1.083 18 L CA 1.649 56.379 54.840 -0.184 0.000 0.752 18 L CB -0.991 40.922 42.059 -0.243 0.000 0.899 18 L HN 0.036 nan 8.230 nan 0.000 0.433 19 W N -1.315 119.992 121.300 0.012 0.000 2.379 19 W HA -0.238 4.425 4.660 0.005 0.000 0.307 19 W C 2.624 179.107 176.519 -0.058 0.000 1.200 19 W CA 0.625 57.966 57.345 -0.007 0.000 1.297 19 W CB -0.435 29.049 29.460 0.039 0.000 1.140 19 W HN 0.027 nan 8.180 nan 0.000 0.507 20 Y N 1.011 121.365 120.300 0.090 0.000 2.081 20 Y HA -0.351 4.199 4.550 -0.001 0.000 0.280 20 Y C 2.217 177.987 175.900 -0.217 0.000 1.163 20 Y CA 1.897 59.951 58.100 -0.078 0.000 1.135 20 Y CB -0.790 37.573 38.460 -0.163 0.000 0.970 20 Y HN -0.200 nan 8.280 nan 0.000 0.498 21 I N 0.710 121.068 120.570 -0.353 0.000 2.151 21 I HA -0.325 3.845 4.170 0.001 0.000 0.243 21 I C 2.410 178.379 176.117 -0.246 0.000 1.080 21 I CA 1.742 62.814 61.300 -0.381 0.000 1.339 21 I CB -1.470 36.290 38.000 -0.399 0.000 1.039 21 I HN 0.255 nan 8.210 nan 0.000 0.409 22 K N 0.381 120.688 120.400 -0.156 0.000 2.097 22 K HA -0.133 4.188 4.320 0.001 0.000 0.205 22 K C 1.972 178.543 176.600 -0.047 0.000 1.050 22 K CA 1.104 57.348 56.287 -0.072 0.000 0.938 22 K CB 0.086 32.584 32.500 -0.003 0.000 0.718 22 K HN 0.090 nan 8.250 nan 0.000 0.442 23 I N 1.630 122.166 120.570 -0.057 0.000 2.617 23 I HA -0.128 4.042 4.170 0.001 0.000 0.256 23 I C 1.956 177.965 176.117 -0.181 0.000 1.167 23 I CA 1.148 62.397 61.300 -0.086 0.000 1.469 23 I CB -0.809 37.144 38.000 -0.079 0.000 1.098 23 I HN 0.201 nan 8.210 nan 0.000 0.436 24 E N 0.527 120.552 120.200 -0.292 0.000 2.150 24 E HA -0.233 4.118 4.350 0.001 0.000 0.193 24 E C 1.993 178.498 176.600 -0.157 0.000 0.985 24 E CA 0.804 57.039 56.400 -0.275 0.000 0.814 24 E CB -0.054 29.433 29.700 -0.354 0.000 0.752 24 E HN 0.588 nan 8.360 nan 0.000 0.466 25 E N 0.583 120.701 120.200 -0.136 0.000 2.072 25 E HA -0.155 4.195 4.350 0.001 0.000 0.191 25 E C 2.263 178.824 176.600 -0.064 0.000 0.985 25 E CA 0.571 56.918 56.400 -0.089 0.000 0.801 25 E CB -0.060 29.591 29.700 -0.082 0.000 0.750 25 E HN 0.130 nan 8.360 nan 0.000 0.452 26 L N 0.835 122.021 121.223 -0.061 0.000 2.027 26 L HA -0.158 4.182 4.340 0.001 0.000 0.206 26 L C 2.488 179.330 176.870 -0.047 0.000 1.074 26 L CA 1.457 56.271 54.840 -0.042 0.000 0.745 26 L CB -0.112 41.929 42.059 -0.030 0.000 0.898 26 L HN 0.038 nan 8.230 nan 0.000 0.433 27 K N -1.040 119.321 120.400 -0.064 0.000 2.063 27 K HA -0.156 4.164 4.320 0.001 0.000 0.208 27 K C 2.164 178.736 176.600 -0.047 0.000 1.048 27 K CA 1.678 57.930 56.287 -0.059 0.000 0.928 27 K CB -0.154 32.299 32.500 -0.079 0.000 0.713 27 K HN 0.234 nan 8.250 nan 0.000 0.442 28 S N 1.001 116.670 115.700 -0.052 0.000 2.368 28 S HA -0.122 4.349 4.470 0.001 0.000 0.225 28 S C 1.687 176.269 174.600 -0.030 0.000 1.030 28 S CA 1.262 59.438 58.200 -0.039 0.000 0.999 28 S CB -0.057 63.117 63.200 -0.043 0.000 0.844 28 S HN 0.276 nan 8.310 nan 0.000 0.459 29 K N 0.793 121.174 120.400 -0.031 0.000 2.057 29 K HA 0.015 4.335 4.320 0.001 0.000 0.207 29 K C 1.986 178.574 176.600 -0.020 0.000 1.049 29 K CA 1.183 57.456 56.287 -0.023 0.000 0.931 29 K CB -0.347 32.140 32.500 -0.022 0.000 0.714 29 K HN 0.302 nan 8.250 nan 0.000 0.440 30 I N 1.343 121.899 120.570 -0.022 0.000 2.208 30 I HA -0.315 3.856 4.170 0.001 0.000 0.245 30 I C 2.555 178.663 176.117 -0.016 0.000 1.097 30 I CA 1.314 62.603 61.300 -0.019 0.000 1.363 30 I CB -0.128 37.859 38.000 -0.021 0.000 1.051 30 I HN 0.144 nan 8.210 nan 0.000 0.413 31 K N 0.903 121.292 120.400 -0.018 0.000 2.097 31 K HA -0.131 4.190 4.320 0.001 0.000 0.205 31 K C 2.308 178.901 176.600 -0.012 0.000 1.050 31 K CA 1.079 57.358 56.287 -0.015 0.000 0.938 31 K CB 0.011 32.501 32.500 -0.016 0.000 0.718 31 K HN 0.139 nan 8.250 nan 0.000 0.442 32 R N 0.397 120.889 120.500 -0.013 0.000 2.105 32 R HA -0.100 4.241 4.340 0.001 0.000 0.239 32 R C 2.289 178.583 176.300 -0.009 0.000 1.135 32 R CA 1.697 57.790 56.100 -0.011 0.000 0.967 32 R CB -0.347 29.946 30.300 -0.011 0.000 0.861 32 R HN 0.277 nan 8.270 nan 0.000 0.442 33 I N 0.717 121.281 120.570 -0.010 0.000 2.179 33 I HA -0.263 3.907 4.170 0.001 0.000 0.242 33 I C 2.038 178.150 176.117 -0.008 0.000 1.088 33 I CA 1.484 62.779 61.300 -0.009 0.000 1.357 33 I CB -0.289 37.705 38.000 -0.010 0.000 1.051 33 I HN 0.220 nan 8.210 nan 0.000 0.409 34 E N 0.663 120.858 120.200 -0.008 0.000 2.110 34 E HA -0.204 4.146 4.350 0.001 0.000 0.193 34 E C 1.863 178.459 176.600 -0.006 0.000 0.988 34 E CA 1.028 57.423 56.400 -0.007 0.000 0.804 34 E CB -0.136 29.559 29.700 -0.007 0.000 0.745 34 E HN 0.439 nan 8.360 nan 0.000 0.458 35 N N 0.825 119.521 118.700 -0.006 0.000 2.188 35 N HA -0.165 4.575 4.740 0.001 0.000 0.184 35 N C 1.777 177.284 175.510 -0.004 0.000 1.018 35 N CA 1.058 54.105 53.050 -0.005 0.000 0.858 35 N CB -0.120 38.364 38.487 -0.005 0.000 0.989 35 N HN 0.140 nan 8.380 nan 0.000 0.426 36 E N 0.993 121.190 120.200 -0.005 0.000 2.072 36 E HA 0.031 4.381 4.350 0.001 0.000 0.190 36 E C 1.922 178.519 176.600 -0.004 0.000 0.982 36 E CA 0.802 57.199 56.400 -0.004 0.000 0.803 36 E CB -0.300 29.397 29.700 -0.005 0.000 0.755 36 E HN 0.326 nan 8.360 nan 0.000 0.453 37 I N 0.838 121.406 120.570 -0.004 0.000 2.226 37 I HA -0.240 3.930 4.170 0.001 0.000 0.245 37 I C 2.593 178.708 176.117 -0.003 0.000 1.100 37 I CA 1.387 62.685 61.300 -0.004 0.000 1.374 37 I CB -0.372 37.625 38.000 -0.004 0.000 1.057 37 I HN 0.167 nan 8.210 nan 0.000 0.413 38 K N 1.399 121.797 120.400 -0.003 0.000 2.147 38 K HA -0.221 4.100 4.320 0.001 0.000 0.205 38 K C 2.331 178.930 176.600 -0.002 0.000 1.049 38 K CA 1.270 57.555 56.287 -0.003 0.000 0.936 38 K CB -0.090 32.409 32.500 -0.003 0.000 0.722 38 K HN 0.184 nan 8.250 nan 0.000 0.446 39 R N 0.791 121.290 120.500 -0.002 0.000 2.070 39 R HA -0.078 4.263 4.340 0.001 0.000 0.233 39 R C 2.358 178.656 176.300 -0.002 0.000 1.137 39 R CA 1.701 57.800 56.100 -0.002 0.000 0.945 39 R CB -0.333 29.966 30.300 -0.002 0.000 0.845 39 R HN 0.247 nan 8.270 nan 0.000 0.430 40 I N 0.894 121.462 120.570 -0.002 0.000 2.399 40 I HA -0.296 3.875 4.170 0.001 0.000 0.254 40 I C 1.738 177.853 176.117 -0.002 0.000 1.146 40 I CA 1.531 62.830 61.300 -0.002 0.000 1.412 40 I CB -0.050 37.949 38.000 -0.003 0.000 1.076 40 I HN 0.209 nan 8.210 nan 0.000 0.432 41 K N 0.233 120.632 120.400 -0.002 0.000 2.361 41 K HA 0.029 4.350 4.320 0.001 0.000 0.194 41 K C 0.982 177.581 176.600 -0.001 0.000 1.032 41 K CA -0.184 56.102 56.287 -0.002 0.000 1.048 41 K CB 0.214 32.713 32.500 -0.002 0.000 0.842 41 K HN 0.191 nan 8.250 nan 0.000 0.526 42 K N 0.000 120.399 120.400 -0.001 0.000 0.000 42 K HA 0.000 4.320 4.320 0.001 0.000 0.000 42 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 42 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 42 K HN 0.000 nan 8.250 nan 0.000 0.000