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 2pve_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCKICG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP ICGAPKSEFE DATA SEQUENCE EV 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 4.541 4.480 0.101 0.000 0.227 1 M C 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 K N 2.136 122.626 120.400 0.149 0.000 2.118 2 K HA 0.355 4.707 4.320 0.053 0.000 0.254 2 K C -0.921 175.789 176.600 0.184 0.000 0.961 2 K CA -1.690 54.662 56.287 0.110 0.000 0.876 2 K CB 1.411 33.941 32.500 0.050 0.000 1.077 2 K HN 0.350 8.721 8.250 0.202 0.000 0.440 3 K N -0.272 120.170 120.400 0.070 0.000 2.237 3 K HA 0.302 4.867 4.320 0.159 -0.150 0.270 3 K C -0.053 176.571 176.600 0.040 0.000 1.015 3 K CA 0.299 56.637 56.287 0.086 0.000 0.949 3 K CB 0.949 33.440 32.500 -0.015 0.000 0.976 3 K HN 0.201 8.458 8.250 0.012 0.000 0.472 4 Y N 1.424 121.756 120.300 0.054 0.000 2.524 4 Y HA 0.660 5.432 4.550 -0.054 -0.255 0.344 4 Y C -0.788 175.195 175.900 0.138 0.000 1.012 4 Y CA -0.889 57.204 58.100 -0.011 0.000 1.068 4 Y CB 4.650 42.861 38.460 -0.415 0.000 1.249 4 Y HN 0.215 8.727 8.280 0.386 0.000 0.468 5 T N 1.620 116.287 114.554 0.188 0.000 2.900 5 T HA 0.612 5.237 4.350 0.147 -0.187 0.295 5 T C -1.884 172.662 174.700 -0.257 0.000 1.044 5 T CA -1.940 60.192 62.100 0.053 0.000 0.995 5 T CB 2.254 71.098 68.868 -0.041 0.000 1.072 5 T HN 0.759 9.058 8.240 0.099 0.000 0.473 6 C N 7.894 126.861 119.300 -0.556 0.000 2.627 6 C HA -0.039 3.449 4.460 -1.621 0.000 0.404 6 C C 1.243 176.010 174.990 -0.372 0.000 1.340 6 C CA -0.578 57.881 59.018 -0.932 0.000 1.758 6 C CB -0.475 26.895 27.740 -0.617 0.000 2.501 6 C HN 0.608 8.689 8.230 -0.250 0.000 0.588 7 K N 9.309 129.534 120.400 -0.291 0.000 2.280 7 K HA -0.212 4.041 4.320 -0.112 0.000 0.202 7 K C 0.531 177.073 176.600 -0.098 0.000 1.047 7 K CA 2.658 58.865 56.287 -0.133 0.000 0.942 7 K CB 0.108 32.563 32.500 -0.074 0.000 0.739 7 K HN 0.642 8.680 8.250 -0.354 0.000 0.457 8 I N -2.317 118.185 120.570 -0.113 0.000 2.429 8 I HA -0.134 4.007 4.170 -0.047 0.000 0.247 8 I C 1.274 177.361 176.117 -0.050 0.000 1.099 8 I CA 1.631 62.893 61.300 -0.064 0.000 1.422 8 I CB 0.126 38.095 38.000 -0.052 0.000 1.112 8 I HN -0.227 7.832 8.210 -0.165 0.052 0.430 9 C N -4.242 115.025 119.300 -0.054 0.000 3.403 9 C HA 0.441 4.894 4.460 -0.011 0.000 0.317 9 C C 1.156 176.151 174.990 0.009 0.000 1.346 9 C CA -0.838 58.173 59.018 -0.012 0.000 1.743 9 C CB 3.454 31.200 27.740 0.010 0.000 2.308 9 C HN -0.218 7.961 8.230 -0.085 0.000 0.675 10 G N 1.299 110.092 108.800 -0.012 0.000 2.175 10 G HA2 -0.382 3.610 3.960 -0.031 0.000 0.244 10 G HA3 -0.382 3.581 3.960 0.006 0.000 0.244 10 G C -0.980 173.955 174.900 0.057 0.000 0.982 10 G CA -0.187 44.914 45.100 0.002 0.000 0.641 10 G HN -0.239 8.019 8.290 -0.053 0.000 0.527 11 Y N 2.900 123.205 120.300 0.007 0.000 2.903 11 Y HA -0.346 4.263 4.550 0.099 0.000 0.338 11 Y C -1.552 174.449 175.900 0.167 0.000 1.265 11 Y CA 0.996 59.158 58.100 0.104 0.000 1.532 11 Y CB 0.610 39.173 38.460 0.172 0.000 1.293 11 Y HN -0.803 7.543 8.280 0.213 0.062 0.609 12 I N 7.252 127.437 120.570 -0.642 0.000 2.339 12 I HA 0.163 4.404 4.170 -0.158 -0.166 0.290 12 I C -0.970 174.722 176.117 -0.708 0.000 0.994 12 I CA -1.196 59.840 61.300 -0.440 0.000 1.191 12 I CB 1.275 39.138 38.000 -0.227 0.000 1.343 12 I HN 0.032 7.825 8.210 -0.695 0.000 0.458 13 Y N 9.897 130.113 120.300 -0.139 0.000 2.436 13 Y HA -0.038 4.588 4.550 0.128 0.000 0.343 13 Y C -2.327 173.622 175.900 0.082 0.000 1.008 13 Y CA -0.501 57.682 58.100 0.139 0.000 1.241 13 Y CB 1.169 39.881 38.460 0.420 0.000 1.153 13 Y HN 0.394 8.861 8.280 0.312 0.000 0.521 14 N N 8.870 127.174 118.700 -0.659 0.000 2.469 14 N HA 0.387 4.948 4.740 -0.299 0.000 0.253 14 N C -1.401 173.682 175.510 -0.712 0.000 0.970 14 N CA -4.423 48.342 53.050 -0.475 0.000 0.940 14 N CB 1.299 39.632 38.487 -0.256 0.000 1.128 14 N HN 0.201 8.203 8.380 -0.631 0.000 0.503 15 P HA -0.098 4.139 4.420 -0.306 0.000 0.222 15 P C 1.028 178.247 177.300 -0.134 0.000 1.147 15 P CA 1.888 64.856 63.100 -0.220 0.000 0.790 15 P CB 0.701 32.453 31.700 0.087 0.000 0.780 16 E N -2.646 117.480 120.200 -0.123 0.000 2.274 16 E HA -0.224 4.100 4.350 -0.043 0.000 0.194 16 E C 1.013 177.570 176.600 -0.073 0.000 0.996 16 E CA 2.056 58.414 56.400 -0.070 0.000 0.840 16 E CB -0.441 29.226 29.700 -0.054 0.000 0.772 16 E HN -0.393 8.117 8.360 -0.138 -0.232 0.491 17 D N -3.820 116.507 120.400 -0.120 0.000 2.338 17 D HA 0.109 4.725 4.640 -0.039 0.000 0.208 17 D C 0.862 177.135 176.300 -0.045 0.000 0.997 17 D CA 0.128 54.084 54.000 -0.074 0.000 0.880 17 D CB 1.193 41.949 40.800 -0.074 0.000 0.980 17 D HN -0.523 7.589 8.370 -0.187 0.146 0.509 18 G N 0.093 108.826 108.800 -0.110 0.000 2.601 18 G HA2 -0.434 3.619 3.960 0.155 0.000 0.261 18 G HA3 -0.434 3.685 3.960 0.089 -0.106 0.261 18 G C -1.726 173.293 174.900 0.200 0.000 1.289 18 G CA 0.062 45.203 45.100 0.067 0.000 0.920 18 G HN -0.337 7.811 8.290 -0.237 0.000 0.571 19 D N -0.489 120.070 120.400 0.265 0.000 2.735 19 D HA 0.515 5.334 4.640 0.298 0.000 0.291 19 D C -0.903 175.523 176.300 0.210 0.000 1.205 19 D CA -2.160 52.031 54.000 0.318 0.000 0.777 19 D CB 0.203 41.336 40.800 0.554 0.000 1.234 19 D HN -0.332 8.057 8.370 0.212 0.107 0.520 20 P HA -0.039 4.532 4.420 0.082 -0.102 0.220 20 P C 0.923 178.278 177.300 0.092 0.000 1.148 20 P CA 1.722 64.878 63.100 0.094 0.000 0.803 20 P CB 0.360 32.101 31.700 0.067 0.000 0.782 21 D N -1.131 119.331 120.400 0.104 0.000 2.263 21 D HA -0.165 4.514 4.640 0.065 0.000 0.208 21 D C 0.682 177.035 176.300 0.089 0.000 0.971 21 D CA 2.306 56.356 54.000 0.083 0.000 0.867 21 D CB -0.666 40.180 40.800 0.076 0.000 0.929 21 D HN 0.486 8.902 8.370 0.118 0.025 0.492 22 N N -3.201 115.581 118.700 0.138 0.000 2.275 22 N HA 0.192 4.995 4.740 0.105 0.000 0.236 22 N C -0.163 175.442 175.510 0.158 0.000 1.154 22 N CA -0.512 52.632 53.050 0.157 0.000 0.866 22 N CB 0.532 39.152 38.487 0.223 0.000 1.093 22 N HN -0.635 7.805 8.380 0.168 0.041 0.515 23 G N -1.485 107.375 108.800 0.100 0.000 2.143 23 G HA2 -0.330 3.655 3.960 0.042 0.000 0.249 23 G HA3 -0.330 3.660 3.960 0.050 0.000 0.249 23 G C -0.587 174.325 174.900 0.020 0.000 0.981 23 G CA 0.214 45.347 45.100 0.055 0.000 0.665 23 G HN -0.302 7.857 8.290 0.096 0.189 0.528 24 V N 2.309 122.240 119.914 0.027 0.000 2.318 24 V HA 0.052 4.116 4.120 -0.094 0.000 0.271 24 V C -1.013 175.091 176.094 0.018 0.000 1.030 24 V CA -1.456 60.815 62.300 -0.048 0.000 0.844 24 V CB -0.812 30.906 31.823 -0.175 0.000 1.015 24 V HN -0.553 7.640 8.190 0.081 0.045 0.460 25 N N 9.410 128.110 118.700 -0.001 0.000 2.482 25 N HA 0.136 4.892 4.740 0.026 0.000 0.260 25 N C -2.215 173.313 175.510 0.029 0.000 1.236 25 N CA -1.874 51.186 53.050 0.016 0.000 0.938 25 N CB -0.403 38.085 38.487 0.002 0.000 1.128 25 N HN 0.122 8.486 8.380 -0.026 0.000 0.448 26 P HA -0.417 4.086 4.420 0.007 -0.079 0.264 26 P C 0.352 177.659 177.300 0.012 0.000 1.179 26 P CA 1.347 64.455 63.100 0.013 0.000 0.763 26 P CB 0.297 32.000 31.700 0.005 0.000 0.806 27 G N 3.653 112.461 108.800 0.013 0.000 2.175 27 G HA2 -0.389 3.580 3.960 0.015 0.000 0.244 27 G HA3 -0.389 3.577 3.960 0.009 0.000 0.244 27 G C -0.275 174.642 174.900 0.028 0.000 0.982 27 G CA 0.098 45.207 45.100 0.016 0.000 0.641 27 G HN 0.731 9.025 8.290 0.006 0.000 0.527 28 T N 4.733 119.317 114.554 0.050 0.000 2.729 28 T HA -0.014 4.327 4.350 -0.015 0.000 0.296 28 T C -1.014 173.730 174.700 0.074 0.000 0.928 28 T CA 0.662 62.773 62.100 0.020 0.000 1.045 28 T CB 0.162 69.005 68.868 -0.041 0.000 0.902 28 T HN -0.652 7.572 8.240 0.068 0.058 0.500 29 D N 7.982 128.393 120.400 0.018 0.000 2.443 29 D HA -0.067 4.653 4.640 0.134 0.000 0.239 29 D C 0.803 177.055 176.300 -0.080 0.000 1.136 29 D CA -0.262 53.765 54.000 0.044 0.000 0.879 29 D CB 1.174 41.983 40.800 0.017 0.000 1.195 29 D HN 0.308 8.673 8.370 -0.007 0.000 0.443 30 F N 7.418 127.226 119.950 -0.237 0.000 2.120 30 F HA -0.457 3.589 4.527 -0.802 0.000 0.300 30 F C 0.982 176.469 175.800 -0.521 0.000 1.095 30 F CA 4.561 62.202 58.000 -0.598 0.000 1.249 30 F CB 0.513 38.950 39.000 -0.939 0.000 0.995 30 F HN 0.635 9.033 8.300 0.164 0.000 0.480 31 K N -3.921 116.308 120.400 -0.285 0.000 2.211 31 K HA -0.372 3.784 4.320 -0.273 0.000 0.204 31 K C 0.872 177.291 176.600 -0.301 0.000 1.047 31 K CA 2.322 58.458 56.287 -0.253 0.000 0.935 31 K CB -0.663 31.782 32.500 -0.091 0.000 0.728 31 K HN 0.072 8.239 8.250 -0.137 0.000 0.452 32 D N -1.720 118.502 120.400 -0.296 0.000 2.349 32 D HA -0.036 4.479 4.640 -0.207 0.000 0.215 32 D C 0.147 176.242 176.300 -0.342 0.000 1.016 32 D CA 0.555 54.404 54.000 -0.251 0.000 0.870 32 D CB 0.291 40.991 40.800 -0.167 0.000 0.917 32 D HN -0.475 7.576 8.370 -0.283 0.149 0.524 33 I N 2.205 122.443 120.570 -0.554 0.000 2.710 33 I HA -0.118 3.730 4.170 -0.536 0.000 0.286 33 I C -1.731 174.122 176.117 -0.440 0.000 1.181 33 I CA -0.845 60.069 61.300 -0.643 0.000 1.430 33 I CB -0.310 36.991 38.000 -1.165 0.000 1.367 33 I HN -0.777 6.886 8.210 -0.664 0.149 0.577 34 P HA -0.043 4.286 4.420 -0.151 0.000 0.265 34 P C -0.774 176.450 177.300 -0.126 0.000 1.187 34 P CA 0.426 63.431 63.100 -0.159 0.000 0.766 34 P CB 0.541 32.191 31.700 -0.084 0.000 0.820 35 D N 0.175 120.515 120.400 -0.099 0.000 2.363 35 D HA -0.154 4.421 4.640 -0.109 0.000 0.226 35 D C 0.129 176.423 176.300 -0.010 0.000 1.020 35 D CA 1.547 55.503 54.000 -0.073 0.000 0.892 35 D CB -0.104 40.655 40.800 -0.069 0.000 0.900 35 D HN 0.357 8.673 8.370 -0.092 0.000 0.531 36 D N -4.439 115.967 120.400 0.010 0.000 2.349 36 D HA -0.056 4.593 4.640 0.015 0.000 0.214 36 D C -0.344 175.993 176.300 0.063 0.000 1.063 36 D CA -0.734 53.281 54.000 0.024 0.000 0.847 36 D CB -0.845 39.959 40.800 0.008 0.000 0.933 36 D HN -0.170 8.137 8.370 0.000 0.063 0.513 37 W N 2.681 123.900 121.300 -0.135 0.000 2.170 37 W HA -0.091 4.504 4.660 -0.108 0.000 0.342 37 W C -1.789 174.661 176.519 -0.115 0.000 1.294 37 W CA 2.208 59.468 57.345 -0.142 0.000 1.246 37 W CB 0.513 29.840 29.460 -0.221 0.000 1.156 37 W HN -0.521 7.725 8.180 0.188 0.047 0.572 38 V N 0.140 119.576 119.914 -0.796 0.000 3.074 38 V HA 0.271 4.214 4.120 -0.466 -0.102 0.314 38 V C -1.399 173.873 176.094 -1.371 0.000 1.117 38 V CA -3.580 58.271 62.300 -0.749 0.000 1.014 38 V CB 2.427 34.032 31.823 -0.364 0.000 1.057 38 V HN -0.373 7.233 8.190 -0.974 0.000 0.438 39 C N 3.801 122.702 119.300 -0.665 0.000 2.523 39 C HA 0.026 4.171 4.460 -0.524 0.000 0.406 39 C C 1.064 175.723 174.990 -0.551 0.000 1.449 39 C CA -1.344 57.403 59.018 -0.452 0.000 1.588 39 C CB -0.117 27.640 27.740 0.028 0.000 2.514 39 C HN 0.317 8.371 8.230 -0.293 0.000 0.606 40 P HA 0.010 4.208 4.420 -0.369 0.000 0.233 40 P C -0.847 176.286 177.300 -0.278 0.000 1.167 40 P CA 1.648 64.496 63.100 -0.419 0.000 0.770 40 P CB -0.055 31.445 31.700 -0.333 0.000 0.837 41 I N -1.734 118.671 120.570 -0.276 0.000 2.512 41 I HA -0.093 4.026 4.170 -0.085 0.000 0.247 41 I C 1.120 177.185 176.117 -0.086 0.000 1.094 41 I CA 1.834 63.066 61.300 -0.113 0.000 1.427 41 I CB 0.783 38.771 38.000 -0.021 0.000 1.149 41 I HN -0.197 7.732 8.210 -0.380 0.054 0.438 42 C N -3.550 115.697 119.300 -0.089 0.000 3.392 42 C HA 0.458 4.887 4.460 -0.053 0.000 0.301 42 C C 1.132 176.078 174.990 -0.074 0.000 1.354 42 C CA -1.097 57.883 59.018 -0.062 0.000 1.732 42 C CB 2.683 30.400 27.740 -0.038 0.000 2.269 42 C HN -0.140 8.026 8.230 -0.107 0.000 0.673 43 G N 2.162 110.893 108.800 -0.116 0.000 2.159 43 G HA2 -0.413 3.520 3.960 -0.177 0.000 0.256 43 G HA3 -0.413 3.488 3.960 -0.099 0.000 0.256 43 G C -0.707 174.148 174.900 -0.074 0.000 0.977 43 G CA 0.104 45.132 45.100 -0.121 0.000 0.652 43 G HN -0.124 8.076 8.290 -0.150 0.000 0.531 44 A N 1.993 124.799 122.820 -0.023 0.000 2.483 44 A HA 0.175 4.515 4.320 0.032 0.000 0.238 44 A C -2.003 175.652 177.584 0.119 0.000 1.070 44 A CA -1.352 50.715 52.037 0.051 0.000 0.770 44 A CB -0.267 18.773 19.000 0.066 0.000 1.008 44 A HN -0.649 7.428 8.150 -0.032 0.054 0.497 45 P HA 0.154 4.634 4.420 0.100 0.000 0.276 45 P C 1.215 178.729 177.300 0.358 0.000 1.261 45 P CA -0.931 62.266 63.100 0.163 0.000 0.800 45 P CB 1.143 32.908 31.700 0.110 0.000 1.066 46 K N 0.286 120.870 120.400 0.306 0.000 2.160 46 K HA -0.424 4.219 4.320 0.538 0.000 0.206 46 K C 2.030 178.934 176.600 0.506 0.000 1.047 46 K CA 4.252 60.786 56.287 0.412 0.000 0.930 46 K CB -0.639 31.922 32.500 0.102 0.000 0.720 46 K HN 0.553 8.924 8.250 0.202 0.000 0.450 47 S N -4.060 111.827 115.700 0.312 0.000 2.465 47 S HA -0.269 4.350 4.470 0.247 0.000 0.241 47 S C 1.063 175.821 174.600 0.264 0.000 1.000 47 S CA 2.431 60.782 58.200 0.251 0.000 0.964 47 S CB -1.273 62.019 63.200 0.153 0.000 0.763 47 S HN 0.223 8.650 8.310 0.244 0.029 0.512 48 E N -0.464 119.933 120.200 0.328 0.000 2.465 48 E HA 0.116 4.546 4.350 0.134 0.000 0.191 48 E C -1.377 175.312 176.600 0.150 0.000 1.053 48 E CA -1.011 55.506 56.400 0.195 0.000 0.869 48 E CB -0.208 29.555 29.700 0.105 0.000 0.977 48 E HN -0.399 8.043 8.360 0.403 0.159 0.483 49 F N 0.070 120.135 119.950 0.191 0.000 2.399 49 F HA 0.504 5.300 4.527 0.138 -0.186 0.334 49 F C -0.046 175.822 175.800 0.113 0.000 1.097 49 F CA -0.749 57.339 58.000 0.147 0.000 1.076 49 F CB 2.383 41.432 39.000 0.081 0.000 1.162 49 F HN -0.332 8.185 8.300 0.645 0.170 0.495 50 E N 0.675 120.978 120.200 0.173 0.000 2.288 50 E HA 0.327 4.764 4.350 0.146 0.000 0.268 50 E C -1.758 174.739 176.600 -0.171 0.000 0.885 50 E CA -2.716 53.724 56.400 0.067 0.000 0.767 50 E CB 2.701 32.391 29.700 -0.017 0.000 1.220 50 E HN 0.805 9.223 8.360 0.096 0.000 0.427 51 E N 3.208 123.099 120.200 -0.515 0.000 2.442 51 E HA -0.182 2.893 4.350 -2.126 0.000 0.262 51 E C 0.325 176.622 176.600 -0.506 0.000 1.004 51 E CA 0.817 56.547 56.400 -1.115 0.000 0.928 51 E CB 0.684 29.904 29.700 -0.800 0.000 0.937 51 E HN 0.374 8.580 8.360 -0.257 0.000 0.446 52 V N 0.000 119.652 119.914 -0.437 0.000 2.409 52 V HA 0.000 4.014 4.120 -0.177 0.000 0.244 52 V CA 0.000 62.170 62.300 -0.217 0.000 1.235 52 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 52 V HN 0.000 7.859 8.190 -0.551 0.000 0.556