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 2c7n_1_K DATA FIRST_RESID 17 DATA SEQUENCE LLCKKGCGYY GNPAWQGFCS KCWREEYHKA RQKQIQEDWE LAERLQREE 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.984 176.870 0.189 0.000 1.165 17 L CA 0.000 54.947 54.840 0.178 0.000 0.813 17 L CB 0.000 42.145 42.059 0.143 0.000 0.961 18 L N 1.583 122.833 121.223 0.045 0.000 2.475 18 L HA 0.474 4.814 4.340 -0.000 0.000 0.253 18 L C 0.662 177.538 176.870 0.010 0.000 1.198 18 L CA 0.166 54.969 54.840 -0.062 0.000 0.814 18 L CB 0.641 42.606 42.059 -0.157 0.000 1.134 18 L HN 0.687 nan 8.230 nan 0.000 0.478 19 C N 1.612 120.937 119.300 0.042 0.000 2.633 19 C HA 0.066 4.526 4.460 -0.000 0.000 0.415 19 C C 1.774 176.812 174.990 0.080 0.000 1.393 19 C CA -0.654 58.436 59.018 0.120 0.000 1.700 19 C CB -0.987 26.879 27.740 0.209 0.000 2.541 19 C HN 0.902 nan 8.230 nan 0.000 0.603 20 K N 4.018 124.433 120.400 0.026 0.000 2.504 20 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 20 K C 1.281 177.957 176.600 0.127 0.000 1.036 20 K CA 0.917 57.202 56.287 -0.003 0.000 0.984 20 K CB 0.043 32.447 32.500 -0.160 0.000 0.788 20 K HN 0.494 nan 8.250 nan 0.000 0.488 21 K N 0.478 121.026 120.400 0.247 0.000 2.487 21 K HA 0.036 4.356 4.320 -0.000 0.000 0.192 21 K C 1.248 177.927 176.600 0.131 0.000 1.027 21 K CA 0.874 57.301 56.287 0.234 0.000 1.054 21 K CB 0.407 33.076 32.500 0.282 0.000 0.824 21 K HN 0.567 nan 8.250 nan 0.000 0.510 22 G N 0.916 109.771 108.800 0.092 0.000 2.417 22 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.233 22 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.233 22 G C 1.324 176.242 174.900 0.029 0.000 1.103 22 G CA 0.487 45.613 45.100 0.044 0.000 0.647 22 G HN 0.285 nan 8.290 nan 0.000 0.512 23 C N 0.217 119.557 119.300 0.067 0.000 2.323 23 C HA -0.074 4.386 4.460 -0.000 0.000 0.237 23 C C 3.189 178.168 174.990 -0.018 0.000 1.018 23 C CA 4.202 63.265 59.018 0.074 0.000 1.898 23 C CB -0.960 26.882 27.740 0.171 0.000 2.080 23 C HN 2.770 nan 8.230 nan 0.000 0.409 24 G N -3.103 105.660 108.800 -0.061 0.000 2.699 24 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.198 24 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.198 24 G C 0.105 174.826 174.900 -0.298 0.000 1.033 24 G CA 0.254 45.225 45.100 -0.216 0.000 0.728 24 G HN 0.660 nan 8.290 nan 0.000 0.484 25 Y N 0.754 121.025 120.300 -0.047 0.000 2.385 25 Y HA 0.532 5.082 4.550 -0.000 0.000 0.346 25 Y C 1.048 176.905 175.900 -0.073 0.000 1.270 25 Y CA -0.112 57.974 58.100 -0.023 0.000 1.472 25 Y CB 0.143 38.654 38.460 0.086 0.000 1.354 25 Y HN 0.230 nan 8.280 nan 0.000 0.611 26 Y N 0.118 120.569 120.300 0.251 0.000 2.336 26 Y HA 0.350 4.900 4.550 -0.000 0.000 0.331 26 Y C 0.889 176.880 175.900 0.152 0.000 1.211 26 Y CA -0.091 58.093 58.100 0.141 0.000 1.346 26 Y CB 0.455 38.967 38.460 0.085 0.000 1.271 26 Y HN 0.627 nan 8.280 nan 0.000 0.538 27 G N 2.019 110.973 108.800 0.257 0.000 2.400 27 G HA2 0.178 4.138 3.960 -0.000 0.000 0.301 27 G HA3 0.178 4.138 3.960 -0.000 0.000 0.301 27 G C -0.848 174.094 174.900 0.070 0.000 1.154 27 G CA -0.721 44.490 45.100 0.184 0.000 0.852 27 G HN 0.554 nan 8.290 nan 0.000 0.511 28 N N 1.953 120.654 118.700 0.001 0.000 2.422 28 N HA 0.300 5.040 4.740 -0.000 0.000 0.266 28 N C -1.272 174.041 175.510 -0.328 0.000 1.007 28 N CA -2.492 50.361 53.050 -0.327 0.000 0.941 28 N CB 2.236 40.157 38.487 -0.944 0.000 1.115 28 N HN 0.071 nan 8.380 nan 0.000 0.492 29 P HA -0.113 nan 4.420 nan 0.000 0.224 29 P C 0.480 177.608 177.300 -0.288 0.000 1.142 29 P CA 0.831 63.791 63.100 -0.234 0.000 0.778 29 P CB 0.254 31.842 31.700 -0.186 0.000 0.764 30 A N -1.795 120.735 122.820 -0.483 0.000 2.081 30 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 30 A C 1.072 178.357 177.584 -0.500 0.000 1.158 30 A CA 0.303 52.049 52.037 -0.485 0.000 0.724 30 A CB -0.754 17.873 19.000 -0.621 0.000 0.826 30 A HN 0.143 nan 8.150 nan 0.000 0.463 31 W N 1.084 122.005 121.300 -0.633 0.000 2.410 31 W HA 0.343 5.003 4.660 -0.000 0.000 0.400 31 W C -0.150 176.057 176.519 -0.519 0.000 0.777 31 W CA -0.800 55.796 57.345 -1.248 0.000 2.632 31 W CB -1.314 27.427 29.460 -1.198 0.000 1.504 31 W HN 0.568 nan 8.180 nan 0.000 0.757 32 Q N -0.261 119.453 119.800 -0.144 0.000 2.434 32 Q HA -0.267 4.073 4.340 -0.000 0.000 0.299 32 Q C 1.306 177.210 176.000 -0.160 0.000 1.286 32 Q CA 1.165 56.970 55.803 0.003 0.000 0.872 32 Q CB -2.010 26.884 28.738 0.261 0.000 1.193 32 Q HN 0.650 nan 8.270 nan 0.000 0.466 33 G N -1.299 107.408 108.800 -0.156 0.000 2.184 33 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 33 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 33 G C -0.038 174.738 174.900 -0.206 0.000 0.975 33 G CA 0.405 45.382 45.100 -0.205 0.000 0.642 33 G HN 0.368 nan 8.290 nan 0.000 0.536 34 F N 0.917 120.984 119.950 0.195 0.000 2.370 34 F HA 0.616 5.143 4.527 -0.000 0.000 0.319 34 F C 1.747 177.758 175.800 0.351 0.000 1.129 34 F CA -0.713 57.453 58.000 0.277 0.000 1.109 34 F CB 0.431 39.661 39.000 0.383 0.000 1.262 34 F HN 0.434 nan 8.300 nan 0.000 0.534 35 C N -0.602 119.033 119.300 0.559 0.000 2.411 35 C HA 0.443 4.903 4.460 -0.000 0.000 0.358 35 C C 2.063 177.344 174.990 0.484 0.000 1.349 35 C CA -0.103 59.217 59.018 0.502 0.000 2.326 35 C CB 0.740 28.696 27.740 0.361 0.000 2.166 35 C HN 0.978 nan 8.230 nan 0.000 0.609 36 S N 0.587 116.529 115.700 0.404 0.000 2.401 36 S HA -0.327 4.143 4.470 -0.000 0.000 0.236 36 S C 2.027 176.598 174.600 -0.048 0.000 1.058 36 S CA 2.580 60.800 58.200 0.033 0.000 1.151 36 S CB -0.694 62.547 63.200 0.068 0.000 1.049 36 S HN 0.908 nan 8.310 nan 0.000 0.432 37 K N -0.706 119.699 120.400 0.008 0.000 2.097 37 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 37 K C 2.357 178.962 176.600 0.008 0.000 1.050 37 K CA 1.480 57.760 56.287 -0.011 0.000 0.938 37 K CB -0.330 32.172 32.500 0.004 0.000 0.718 37 K HN 0.541 nan 8.250 nan 0.000 0.442 38 C N 0.002 119.354 119.300 0.086 0.000 2.500 38 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 38 C C 2.281 177.246 174.990 -0.042 0.000 1.288 38 C CA -0.078 58.963 59.018 0.038 0.000 1.710 38 C CB -1.188 26.645 27.740 0.155 0.000 2.052 38 C HN 0.718 nan 8.230 nan 0.000 0.488 39 W N 2.313 123.539 121.300 -0.124 0.000 2.359 39 W HA -0.211 4.449 4.660 -0.000 0.000 0.275 39 W C 2.468 178.865 176.519 -0.205 0.000 1.217 39 W CA 1.536 58.779 57.345 -0.170 0.000 1.196 39 W CB -0.372 28.991 29.460 -0.161 0.000 1.129 39 W HN 0.378 nan 8.180 nan 0.000 0.566 40 R N 0.782 121.162 120.500 -0.201 0.000 2.070 40 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 40 R C 2.296 178.468 176.300 -0.214 0.000 1.137 40 R CA 2.482 58.434 56.100 -0.247 0.000 0.945 40 R CB -0.581 29.619 30.300 -0.166 0.000 0.845 40 R HN 0.211 nan 8.270 nan 0.000 0.430 41 E N -0.404 119.687 120.200 -0.181 0.000 2.110 41 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 41 E C 1.888 178.367 176.600 -0.203 0.000 0.988 41 E CA 1.249 57.547 56.400 -0.169 0.000 0.804 41 E CB -0.040 29.575 29.700 -0.141 0.000 0.745 41 E HN 0.336 nan 8.360 nan 0.000 0.458 42 E N 0.355 120.371 120.200 -0.307 0.000 2.112 42 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 42 E C 1.681 178.045 176.600 -0.393 0.000 0.979 42 E CA 0.580 56.757 56.400 -0.372 0.000 0.814 42 E CB -0.192 29.134 29.700 -0.624 0.000 0.762 42 E HN 0.334 nan 8.360 nan 0.000 0.460 43 Y N 0.020 119.854 120.300 -0.776 0.000 2.200 43 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 43 Y C 2.433 178.071 175.900 -0.436 0.000 1.137 43 Y CA 2.129 59.690 58.100 -0.898 0.000 1.163 43 Y CB -0.129 37.514 38.460 -1.360 0.000 0.988 43 Y HN 0.257 nan 8.280 nan 0.000 0.518 44 H N 0.391 119.286 119.070 -0.291 0.000 2.387 44 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 44 H C 1.871 177.050 175.328 -0.249 0.000 1.090 44 H CA 1.869 57.776 56.048 -0.235 0.000 1.332 44 H CB 0.200 29.874 29.762 -0.148 0.000 1.386 44 H HN 0.288 nan 8.280 nan 0.000 0.516 45 K N 0.209 120.556 120.400 -0.088 0.000 2.025 45 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 45 K C 2.400 178.896 176.600 -0.173 0.000 1.049 45 K CA 1.164 57.394 56.287 -0.095 0.000 0.933 45 K CB -0.156 32.292 32.500 -0.087 0.000 0.714 45 K HN 0.271 nan 8.250 nan 0.000 0.438 46 A N 0.537 123.212 122.820 -0.241 0.000 1.969 46 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 46 A C 2.037 179.450 177.584 -0.285 0.000 1.169 46 A CA 1.356 53.260 52.037 -0.222 0.000 0.635 46 A CB -0.318 18.552 19.000 -0.217 0.000 0.810 46 A HN 0.167 nan 8.150 nan 0.000 0.445 47 R N -0.834 119.401 120.500 -0.440 0.000 2.092 47 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 47 R C 2.421 178.541 176.300 -0.300 0.000 1.119 47 R CA 1.296 57.136 56.100 -0.432 0.000 0.970 47 R CB -0.140 29.812 30.300 -0.581 0.000 0.864 47 R HN 0.537 nan 8.270 nan 0.000 0.440 48 Q N 0.494 120.116 119.800 -0.296 0.000 2.050 48 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 48 Q C 1.930 177.853 176.000 -0.127 0.000 0.980 48 Q CA 1.401 57.084 55.803 -0.200 0.000 0.840 48 Q CB -0.232 28.414 28.738 -0.154 0.000 0.898 48 Q HN 0.276 nan 8.270 nan 0.000 0.424 49 K N 0.751 121.084 120.400 -0.112 0.000 2.020 49 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 49 K C 2.204 178.775 176.600 -0.050 0.000 1.050 49 K CA 1.620 57.868 56.287 -0.065 0.000 0.929 49 K CB -0.066 32.402 32.500 -0.053 0.000 0.714 49 K HN 0.113 nan 8.250 nan 0.000 0.443 50 Q N 1.006 120.761 119.800 -0.075 0.000 2.045 50 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 50 Q C 2.020 178.005 176.000 -0.025 0.000 0.991 50 Q CA 1.934 57.706 55.803 -0.051 0.000 0.851 50 Q CB -0.208 28.480 28.738 -0.083 0.000 0.911 50 Q HN 0.448 nan 8.270 nan 0.000 0.418 51 I N 0.971 121.512 120.570 -0.049 0.000 2.264 51 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 51 I C 2.580 178.724 176.117 0.044 0.000 1.111 51 I CA 1.642 62.932 61.300 -0.016 0.000 1.382 51 I CB -0.800 37.161 38.000 -0.065 0.000 1.060 51 I HN 0.345 nan 8.210 nan 0.000 0.418 52 Q N 1.365 121.175 119.800 0.018 0.000 2.119 52 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 52 Q C 1.962 178.047 176.000 0.142 0.000 0.972 52 Q CA 1.545 57.383 55.803 0.058 0.000 0.847 52 Q CB 0.042 28.781 28.738 0.003 0.000 0.903 52 Q HN 0.517 nan 8.270 nan 0.000 0.433 53 E N -0.320 119.931 120.200 0.085 0.000 2.122 53 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 53 E C 1.403 178.048 176.600 0.076 0.000 0.977 53 E CA 0.853 57.299 56.400 0.076 0.000 0.820 53 E CB 0.042 29.764 29.700 0.038 0.000 0.770 53 E HN 0.413 nan 8.360 nan 0.000 0.462 54 D N 0.596 121.041 120.400 0.075 0.000 2.144 54 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 54 D C 1.436 177.790 176.300 0.092 0.000 0.984 54 D CA 0.730 54.767 54.000 0.062 0.000 0.834 54 D CB -0.362 40.471 40.800 0.055 0.000 0.955 54 D HN 0.235 nan 8.370 nan 0.000 0.465 55 W N 1.862 123.148 121.300 -0.024 0.000 2.355 55 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 55 W C 2.136 178.645 176.519 -0.015 0.000 1.206 55 W CA 1.550 58.883 57.345 -0.020 0.000 1.284 55 W CB -0.140 29.306 29.460 -0.023 0.000 1.145 55 W HN -0.025 nan 8.180 nan 0.000 0.502 56 E N -0.244 120.025 120.200 0.116 0.000 2.153 56 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 56 E C 1.969 178.486 176.600 -0.140 0.000 0.988 56 E CA 1.432 57.804 56.400 -0.048 0.000 0.811 56 E CB -0.546 29.209 29.700 0.093 0.000 0.746 56 E HN 0.266 nan 8.360 nan 0.000 0.466 57 L N 0.456 121.628 121.223 -0.086 0.000 2.131 57 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 57 L C 2.117 178.908 176.870 -0.132 0.000 1.087 57 L CA 1.692 56.482 54.840 -0.084 0.000 0.767 57 L CB -0.462 41.573 42.059 -0.039 0.000 0.917 57 L HN 0.015 nan 8.230 nan 0.000 0.441 58 A N -0.698 122.018 122.820 -0.174 0.000 1.898 58 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 58 A C 2.154 179.572 177.584 -0.276 0.000 1.181 58 A CA 1.545 53.465 52.037 -0.196 0.000 0.620 58 A CB -0.523 18.368 19.000 -0.181 0.000 0.819 58 A HN 0.545 nan 8.150 nan 0.000 0.442 59 E N -0.400 119.528 120.200 -0.452 0.000 2.031 59 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 59 E C 2.252 178.698 176.600 -0.257 0.000 0.994 59 E CA 1.381 57.508 56.400 -0.455 0.000 0.800 59 E CB -0.371 28.885 29.700 -0.740 0.000 0.752 59 E HN 0.700 nan 8.360 nan 0.000 0.447 60 R N 0.655 121.030 120.500 -0.208 0.000 2.117 60 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 60 R C 2.230 178.470 176.300 -0.100 0.000 1.143 60 R CA 1.117 57.142 56.100 -0.125 0.000 0.968 60 R CB -0.176 30.068 30.300 -0.093 0.000 0.863 60 R HN 0.064 nan 8.270 nan 0.000 0.444 61 L N 0.639 121.799 121.223 -0.106 0.000 2.240 61 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 61 L C 2.238 179.059 176.870 -0.080 0.000 1.106 61 L CA 1.580 56.372 54.840 -0.080 0.000 0.793 61 L CB -0.399 41.616 42.059 -0.073 0.000 0.927 61 L HN 0.242 nan 8.230 nan 0.000 0.446 62 Q N -0.602 119.135 119.800 -0.106 0.000 2.137 62 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 62 Q C 2.362 178.317 176.000 -0.075 0.000 0.960 62 Q CA 1.181 56.929 55.803 -0.091 0.000 0.847 62 Q CB -0.166 28.504 28.738 -0.114 0.000 0.915 62 Q HN 0.321 nan 8.270 nan 0.000 0.448 63 R N 0.754 121.204 120.500 -0.082 0.000 2.090 63 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 63 R C -0.120 176.152 176.300 -0.047 0.000 1.110 63 R CA 0.628 56.691 56.100 -0.061 0.000 0.973 63 R CB -0.299 29.963 30.300 -0.064 0.000 0.869 63 R HN 0.240 nan 8.270 nan 0.000 0.440 64 E N 1.028 121.198 120.200 -0.050 0.000 2.480 64 E HA 0.113 4.463 4.350 -0.000 0.000 0.258 64 E C -0.327 176.253 176.600 -0.033 0.000 0.984 64 E CA 1.053 57.430 56.400 -0.038 0.000 0.930 64 E CB 0.459 30.136 29.700 -0.040 0.000 0.936 64 E HN 0.522 nan 8.360 nan 0.000 0.466 65 E N 0.000 120.184 120.200 -0.026 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440