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 1t9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGAPKDQFE DATA SEQUENCE EVEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.351 55.300 0.086 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 K N 2.033 122.526 120.400 0.154 0.000 2.298 2 K HA 0.341 4.663 4.320 0.002 0.000 0.280 2 K C -0.596 176.120 176.600 0.193 0.000 1.032 2 K CA -0.243 56.108 56.287 0.107 0.000 0.958 2 K CB 0.738 33.264 32.500 0.044 0.000 0.978 2 K HN 0.394 nan 8.250 nan 0.000 0.472 3 K N 2.024 122.459 120.400 0.057 0.000 2.258 3 K HA 0.158 4.479 4.320 0.002 0.000 0.264 3 K C -0.774 175.816 176.600 -0.016 0.000 1.007 3 K CA -0.011 56.334 56.287 0.096 0.000 0.941 3 K CB 0.401 32.897 32.500 -0.007 0.000 0.966 3 K HN 0.341 nan 8.250 nan 0.000 0.480 4 Y N -0.497 119.808 120.300 0.008 0.000 2.512 4 Y HA 0.266 4.816 4.550 0.001 0.000 0.348 4 Y C 0.206 176.177 175.900 0.119 0.000 0.990 4 Y CA -0.742 57.316 58.100 -0.070 0.000 1.033 4 Y CB 2.496 40.621 38.460 -0.558 0.000 1.259 4 Y HN 0.485 nan 8.280 nan 0.000 0.461 5 T N 1.342 116.000 114.554 0.173 0.000 2.863 5 T HA 0.295 4.646 4.350 0.002 0.000 0.285 5 T C -0.961 173.604 174.700 -0.226 0.000 1.009 5 T CA -0.514 61.614 62.100 0.047 0.000 0.989 5 T CB 0.458 69.303 68.868 -0.038 0.000 1.004 5 T HN 0.867 nan 8.240 nan 0.000 0.455 6 C N 5.443 124.411 119.300 -0.554 0.000 2.624 6 C HA 0.351 4.812 4.460 0.002 0.000 0.397 6 C C 2.269 177.024 174.990 -0.391 0.000 1.331 6 C CA 0.451 58.869 59.018 -1.001 0.000 1.716 6 C CB -1.162 26.155 27.740 -0.705 0.000 2.452 6 C HN 1.053 nan 8.230 nan 0.000 0.586 7 T N 2.567 116.947 114.554 -0.289 0.000 3.072 7 T HA -0.074 4.277 4.350 0.002 0.000 0.266 7 T C 1.404 176.046 174.700 -0.097 0.000 1.127 7 T CA 1.324 63.346 62.100 -0.130 0.000 1.107 7 T CB -0.156 68.673 68.868 -0.066 0.000 0.910 7 T HN 0.581 nan 8.240 nan 0.000 0.513 8 V N 1.204 121.048 119.914 -0.116 0.000 2.446 8 V HA -0.017 4.104 4.120 0.002 0.000 0.244 8 V C 2.869 178.930 176.094 -0.056 0.000 1.039 8 V CA 1.409 63.667 62.300 -0.070 0.000 1.045 8 V CB -0.066 31.720 31.823 -0.061 0.000 0.681 8 V HN 0.935 nan 8.190 nan 0.000 0.459 9 C N -1.974 117.288 119.300 -0.063 0.000 3.757 9 C HA 0.687 5.148 4.460 0.002 0.000 0.358 9 C C 1.861 176.852 174.990 0.002 0.000 1.484 9 C CA 0.171 59.177 59.018 -0.020 0.000 1.862 9 C CB 0.423 28.163 27.740 -0.001 0.000 2.654 9 C HN 0.817 nan 8.230 nan 0.000 0.699 10 G N 0.326 109.114 108.800 -0.020 0.000 2.195 10 G HA2 -0.289 3.672 3.960 0.002 0.000 0.246 10 G HA3 -0.289 3.672 3.960 0.002 0.000 0.246 10 G C -0.048 174.886 174.900 0.057 0.000 0.984 10 G CA 0.279 45.377 45.100 -0.003 0.000 0.633 10 G HN 1.187 nan 8.290 nan 0.000 0.525 11 Y N 2.281 122.577 120.300 -0.007 0.000 2.987 11 Y HA 0.285 4.836 4.550 0.002 0.000 0.339 11 Y C 0.452 176.446 175.900 0.156 0.000 1.272 11 Y CA -0.007 58.146 58.100 0.088 0.000 1.562 11 Y CB 0.283 38.832 38.460 0.148 0.000 1.253 11 Y HN 0.158 nan 8.280 nan 0.000 0.604 12 I N 8.671 128.908 120.570 -0.555 0.000 2.312 12 I HA 0.025 4.196 4.170 0.002 0.000 0.290 12 I C -0.646 175.061 176.117 -0.684 0.000 1.008 12 I CA -0.836 60.218 61.300 -0.409 0.000 1.226 12 I CB 0.186 38.060 38.000 -0.210 0.000 1.371 12 I HN 0.647 nan 8.210 nan 0.000 0.468 13 Y N 7.372 127.549 120.300 -0.206 0.000 2.587 13 Y HA 0.087 4.638 4.550 0.002 0.000 0.344 13 Y C 0.522 176.460 175.900 0.063 0.000 1.061 13 Y CA 0.220 58.372 58.100 0.086 0.000 1.370 13 Y CB 0.253 38.952 38.460 0.398 0.000 1.163 13 Y HN 0.612 nan 8.280 nan 0.000 0.527 14 N N 8.227 126.567 118.700 -0.599 0.000 2.457 14 N HA 0.256 4.997 4.740 0.002 0.000 0.250 14 N C -1.983 173.127 175.510 -0.667 0.000 0.982 14 N CA -2.141 50.644 53.050 -0.442 0.000 0.941 14 N CB 1.339 39.678 38.487 -0.247 0.000 1.120 14 N HN 0.345 nan 8.380 nan 0.000 0.505 15 P HA -0.147 nan 4.420 nan 0.000 0.220 15 P C 0.478 177.705 177.300 -0.121 0.000 1.148 15 P CA 1.145 64.144 63.100 -0.168 0.000 0.803 15 P CB 0.316 32.078 31.700 0.103 0.000 0.782 16 E N -0.134 120.000 120.200 -0.110 0.000 2.208 16 E HA -0.121 4.230 4.350 0.002 0.000 0.193 16 E C 1.329 177.886 176.600 -0.072 0.000 0.988 16 E CA 0.959 57.320 56.400 -0.065 0.000 0.828 16 E CB -0.597 29.074 29.700 -0.048 0.000 0.763 16 E HN 0.354 nan 8.360 nan 0.000 0.478 17 D N -0.236 120.090 120.400 -0.123 0.000 2.240 17 D HA 0.077 4.718 4.640 0.002 0.000 0.206 17 D C 1.295 177.560 176.300 -0.059 0.000 0.963 17 D CA 1.047 54.998 54.000 -0.081 0.000 0.863 17 D CB 0.116 40.868 40.800 -0.080 0.000 0.973 17 D HN 0.175 nan 8.370 nan 0.000 0.501 18 G N 1.117 109.827 108.800 -0.150 0.000 2.601 18 G HA2 -0.279 3.682 3.960 0.002 0.000 0.261 18 G HA3 -0.279 3.682 3.960 0.002 0.000 0.261 18 G C -0.423 174.588 174.900 0.184 0.000 1.289 18 G CA 0.266 45.380 45.100 0.024 0.000 0.920 18 G HN 0.320 nan 8.290 nan 0.000 0.571 19 D N 0.067 120.625 120.400 0.263 0.000 2.621 19 D HA 0.463 5.104 4.640 0.002 0.000 0.274 19 D C -0.941 175.480 176.300 0.202 0.000 1.215 19 D CA -0.852 53.334 54.000 0.310 0.000 0.810 19 D CB 0.964 42.099 40.800 0.557 0.000 1.248 19 D HN 0.090 nan 8.370 nan 0.000 0.517 20 P HA -0.093 nan 4.420 nan 0.000 0.217 20 P C 0.966 178.317 177.300 0.085 0.000 1.150 20 P CA 0.909 64.061 63.100 0.086 0.000 0.832 20 P CB 0.239 31.977 31.700 0.062 0.000 0.787 21 D N 0.051 120.508 120.400 0.095 0.000 2.228 21 D HA -0.184 4.457 4.640 0.002 0.000 0.203 21 D C 0.569 176.918 176.300 0.080 0.000 0.988 21 D CA 1.093 55.139 54.000 0.077 0.000 0.864 21 D CB -1.262 39.582 40.800 0.074 0.000 0.928 21 D HN 0.328 nan 8.370 nan 0.000 0.469 22 N N -1.045 117.728 118.700 0.122 0.000 2.291 22 N HA 0.387 5.129 4.740 0.002 0.000 0.244 22 N C 0.653 176.248 175.510 0.142 0.000 1.216 22 N CA 0.280 53.411 53.050 0.134 0.000 0.879 22 N CB 1.630 40.226 38.487 0.182 0.000 1.167 22 N HN 0.227 nan 8.380 nan 0.000 0.515 23 G N -0.160 108.695 108.800 0.093 0.000 2.157 23 G HA2 -0.242 3.719 3.960 0.002 0.000 0.239 23 G HA3 -0.242 3.719 3.960 0.002 0.000 0.239 23 G C -0.253 174.655 174.900 0.014 0.000 0.982 23 G CA -0.192 44.937 45.100 0.049 0.000 0.650 23 G HN 0.169 nan 8.290 nan 0.000 0.527 24 V N 1.891 121.818 119.914 0.022 0.000 2.304 24 V HA 0.382 4.503 4.120 0.002 0.000 0.269 24 V C 0.290 176.391 176.094 0.012 0.000 1.036 24 V CA -1.294 60.974 62.300 -0.053 0.000 0.840 24 V CB 0.942 32.656 31.823 -0.181 0.000 1.036 24 V HN 0.322 nan 8.190 nan 0.000 0.466 25 N N 6.442 125.140 118.700 -0.004 0.000 2.453 25 N HA 0.244 4.985 4.740 0.002 0.000 0.253 25 N C -2.528 172.996 175.510 0.024 0.000 1.252 25 N CA -1.417 51.641 53.050 0.013 0.000 0.917 25 N CB 0.247 38.734 38.487 -0.001 0.000 1.117 25 N HN 0.324 nan 8.380 nan 0.000 0.442 26 P HA 0.066 nan 4.420 nan 0.000 0.264 26 P C 0.789 178.093 177.300 0.006 0.000 1.183 26 P CA 0.564 63.670 63.100 0.009 0.000 0.763 26 P CB 0.343 32.046 31.700 0.004 0.000 0.807 27 G N 1.484 110.287 108.800 0.004 0.000 2.194 27 G HA2 -0.192 3.770 3.960 0.002 0.000 0.236 27 G HA3 -0.192 3.770 3.960 0.002 0.000 0.236 27 G C 0.127 175.042 174.900 0.025 0.000 0.987 27 G CA -0.061 45.045 45.100 0.009 0.000 0.635 27 G HN 0.614 nan 8.290 nan 0.000 0.520 28 T N 1.534 116.114 114.554 0.044 0.000 2.761 28 T HA 0.438 4.789 4.350 0.002 0.000 0.296 28 T C 0.135 174.888 174.700 0.089 0.000 0.934 28 T CA 0.229 62.346 62.100 0.027 0.000 1.091 28 T CB 1.482 70.332 68.868 -0.031 0.000 0.896 28 T HN 0.366 nan 8.240 nan 0.000 0.515 29 D N 1.231 121.654 120.400 0.039 0.000 2.472 29 D HA 0.012 4.653 4.640 0.002 0.000 0.237 29 D C 0.745 177.011 176.300 -0.056 0.000 1.141 29 D CA 0.073 54.110 54.000 0.062 0.000 0.875 29 D CB 0.353 41.171 40.800 0.030 0.000 1.192 29 D HN 0.449 nan 8.370 nan 0.000 0.450 30 F N 3.243 123.066 119.950 -0.212 0.000 2.126 30 F HA -0.162 4.366 4.527 0.001 0.000 0.299 30 F C 2.201 177.686 175.800 -0.525 0.000 1.096 30 F CA 1.333 58.958 58.000 -0.626 0.000 1.255 30 F CB 0.060 38.416 39.000 -1.074 0.000 0.997 30 F HN 0.357 nan 8.300 nan 0.000 0.479 31 K N 0.165 120.442 120.400 -0.205 0.000 2.281 31 K HA -0.171 4.150 4.320 0.002 0.000 0.203 31 K C 0.943 177.389 176.600 -0.257 0.000 1.046 31 K CA 1.498 57.669 56.287 -0.192 0.000 0.938 31 K CB -0.389 32.087 32.500 -0.039 0.000 0.737 31 K HN 0.327 nan 8.250 nan 0.000 0.458 32 D N 0.164 120.403 120.400 -0.269 0.000 2.350 32 D HA 0.082 4.723 4.640 0.002 0.000 0.213 32 D C 0.541 176.645 176.300 -0.327 0.000 1.031 32 D CA 0.040 53.900 54.000 -0.233 0.000 0.861 32 D CB 0.240 40.946 40.800 -0.156 0.000 0.926 32 D HN 0.172 nan 8.370 nan 0.000 0.520 33 I N 2.840 123.084 120.570 -0.542 0.000 2.683 33 I HA 0.006 4.177 4.170 0.002 0.000 0.286 33 I C -1.950 173.903 176.117 -0.440 0.000 1.175 33 I CA -1.462 59.455 61.300 -0.638 0.000 1.429 33 I CB 0.212 37.511 38.000 -1.169 0.000 1.371 33 I HN -0.291 nan 8.210 nan 0.000 0.569 34 P HA -0.029 nan 4.420 nan 0.000 0.264 34 P C -0.241 176.981 177.300 -0.130 0.000 1.183 34 P CA 0.085 63.087 63.100 -0.164 0.000 0.763 34 P CB 0.465 32.108 31.700 -0.096 0.000 0.807 35 D N 1.127 121.468 120.400 -0.098 0.000 2.363 35 D HA -0.088 4.553 4.640 0.002 0.000 0.226 35 D C 0.906 177.199 176.300 -0.011 0.000 1.020 35 D CA 0.782 54.739 54.000 -0.071 0.000 0.892 35 D CB -0.173 40.592 40.800 -0.058 0.000 0.900 35 D HN 0.488 nan 8.370 nan 0.000 0.531 36 D N -1.154 119.248 120.400 0.003 0.000 2.339 36 D HA -0.097 4.545 4.640 0.002 0.000 0.217 36 D C 0.626 176.957 176.300 0.052 0.000 1.050 36 D CA -0.552 53.459 54.000 0.019 0.000 0.856 36 D CB -0.759 40.044 40.800 0.005 0.000 0.922 36 D HN 0.143 nan 8.370 nan 0.000 0.518 37 W N 2.356 123.573 121.300 -0.140 0.000 2.193 37 W HA 0.304 4.965 4.660 0.002 0.000 0.338 37 W C -0.116 176.335 176.519 -0.113 0.000 1.310 37 W CA -0.254 57.002 57.345 -0.149 0.000 1.243 37 W CB 0.731 30.044 29.460 -0.246 0.000 1.165 37 W HN -0.089 nan 8.180 nan 0.000 0.566 38 V N 4.540 123.998 119.914 -0.761 0.000 2.960 38 V HA 0.433 4.555 4.120 0.002 0.000 0.315 38 V C -0.145 175.177 176.094 -1.288 0.000 1.087 38 V CA -1.926 59.925 62.300 -0.749 0.000 0.982 38 V CB 0.575 32.185 31.823 -0.355 0.000 1.039 38 V HN 0.838 nan 8.190 nan 0.000 0.437 39 C N 5.559 124.450 119.300 -0.681 0.000 2.523 39 C HA 0.260 4.721 4.460 0.002 0.000 0.406 39 C C -0.145 174.540 174.990 -0.507 0.000 1.449 39 C CA 0.066 58.811 59.018 -0.455 0.000 1.588 39 C CB 0.080 27.820 27.740 -0.001 0.000 2.514 39 C HN 0.917 nan 8.230 nan 0.000 0.606 40 P HA -0.087 nan 4.420 nan 0.000 0.225 40 P C 1.169 178.300 177.300 -0.282 0.000 1.148 40 P CA 1.541 64.425 63.100 -0.359 0.000 0.779 40 P CB 0.049 31.593 31.700 -0.259 0.000 0.780 41 L N -0.962 120.068 121.223 -0.322 0.000 2.388 41 L HA 0.091 4.432 4.340 0.002 0.000 0.209 41 L C 2.473 179.281 176.870 -0.104 0.000 1.061 41 L CA 1.106 55.852 54.840 -0.158 0.000 0.834 41 L CB -0.423 41.585 42.059 -0.086 0.000 1.029 41 L HN 0.093 nan 8.230 nan 0.000 0.473 42 C N -2.723 116.511 119.300 -0.110 0.000 3.392 42 C HA 0.611 5.072 4.460 0.002 0.000 0.301 42 C C 1.597 176.537 174.990 -0.083 0.000 1.354 42 C CA 0.007 58.981 59.018 -0.075 0.000 1.732 42 C CB 0.175 27.884 27.740 -0.051 0.000 2.269 42 C HN 0.673 nan 8.230 nan 0.000 0.673 43 G N 1.253 109.980 108.800 -0.122 0.000 2.176 43 G HA2 0.091 4.052 3.960 0.002 0.000 0.253 43 G HA3 0.091 4.052 3.960 0.002 0.000 0.253 43 G C 0.348 175.193 174.900 -0.092 0.000 0.979 43 G CA 0.277 45.303 45.100 -0.123 0.000 0.641 43 G HN 1.649 nan 8.290 nan 0.000 0.530 44 A N 1.237 124.025 122.820 -0.054 0.000 2.498 44 A HA 0.596 4.917 4.320 0.002 0.000 0.239 44 A C -1.040 176.572 177.584 0.046 0.000 1.068 44 A CA -0.128 51.910 52.037 0.003 0.000 0.766 44 A CB 0.109 19.118 19.000 0.015 0.000 1.003 44 A HN 0.257 nan 8.150 nan 0.000 0.497 45 P HA 0.041 nan 4.420 nan 0.000 0.269 45 P C 0.616 178.064 177.300 0.247 0.000 1.217 45 P CA -0.232 62.923 63.100 0.091 0.000 0.783 45 P CB 0.514 32.258 31.700 0.073 0.000 0.898 46 K N 1.655 122.182 120.400 0.211 0.000 2.160 46 K HA -0.212 4.110 4.320 0.002 0.000 0.206 46 K C 0.953 177.813 176.600 0.432 0.000 1.047 46 K CA 1.967 58.441 56.287 0.311 0.000 0.930 46 K CB -0.349 32.224 32.500 0.122 0.000 0.720 46 K HN 0.505 nan 8.250 nan 0.000 0.450 47 D N -0.140 120.427 120.400 0.279 0.000 2.352 47 D HA -0.112 4.530 4.640 0.002 0.000 0.232 47 D C 0.611 177.068 176.300 0.262 0.000 1.055 47 D CA 0.576 54.727 54.000 0.252 0.000 0.891 47 D CB 0.037 40.927 40.800 0.149 0.000 0.897 47 D HN 0.327 nan 8.370 nan 0.000 0.529 48 Q N -0.637 119.357 119.800 0.324 0.000 2.204 48 Q HA 0.180 4.522 4.340 0.002 0.000 0.209 48 Q C -0.568 175.562 176.000 0.216 0.000 0.861 48 Q CA -0.311 55.621 55.803 0.215 0.000 0.971 48 Q CB 0.305 29.112 28.738 0.115 0.000 1.095 48 Q HN 0.211 nan 8.270 nan 0.000 0.486 49 F N 1.821 121.901 119.950 0.217 0.000 2.403 49 F HA 0.257 4.785 4.527 0.002 0.000 0.326 49 F C 0.669 176.562 175.800 0.155 0.000 1.081 49 F CA -0.732 57.392 58.000 0.206 0.000 1.041 49 F CB 1.074 40.240 39.000 0.277 0.000 1.234 49 F HN -0.019 nan 8.300 nan 0.000 0.503 50 E N -0.597 119.755 120.200 0.253 0.000 2.413 50 E HA 0.388 4.739 4.350 0.002 0.000 0.277 50 E C -1.636 174.893 176.600 -0.119 0.000 0.958 50 E CA -1.132 55.346 56.400 0.130 0.000 0.779 50 E CB 1.466 31.193 29.700 0.045 0.000 1.278 50 E HN 0.501 nan 8.360 nan 0.000 0.456 51 E N 0.693 120.651 120.200 -0.403 0.000 2.452 51 E HA -0.014 4.337 4.350 0.002 0.000 0.261 51 E C 0.642 176.993 176.600 -0.416 0.000 0.987 51 E CA -0.060 55.835 56.400 -0.843 0.000 0.926 51 E CB 1.246 30.589 29.700 -0.595 0.000 0.934 51 E HN 0.352 nan 8.360 nan 0.000 0.452 52 V N 3.064 122.750 119.914 -0.380 0.000 2.453 52 V HA -0.192 3.929 4.120 0.002 0.000 0.247 52 V C 1.680 177.670 176.094 -0.174 0.000 1.048 52 V CA 1.628 63.807 62.300 -0.202 0.000 1.049 52 V CB -0.313 31.423 31.823 -0.145 0.000 0.672 52 V HN 0.600 nan 8.190 nan 0.000 0.457 53 E N -0.606 119.468 120.200 -0.210 0.000 2.101 53 E HA 0.136 4.487 4.350 0.002 0.000 0.194 53 E C 1.150 177.690 176.600 -0.099 0.000 0.950 53 E CA 0.040 56.361 56.400 -0.132 0.000 0.917 53 E CB 0.156 29.785 29.700 -0.118 0.000 0.963 53 E HN 0.518 nan 8.360 nan 0.000 0.476 54 E N 0.000 120.141 120.200 -0.098 0.000 2.725 54 E HA 0.000 4.351 4.350 0.002 0.000 0.291 54 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 54 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 54 E HN 0.000 nan 8.360 nan 0.000 0.440