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 2xg2_1_4 DATA FIRST_RESID 3 DATA SEQUENCE EGIHPKLVPA RIICGCGNVI ETYSTKPEIY VEVCSKCHPF YTGQQRFVDT DATA SEQUENCE EGRVER 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.695 176.600 0.158 0.000 1.382 3 E CA 0.000 56.536 56.400 0.226 0.000 0.976 3 E CB 0.000 29.858 29.700 0.264 0.000 0.812 4 G N -0.383 108.540 108.800 0.205 0.000 3.675 4 G HA2 0.043 4.003 3.960 0.000 0.000 0.206 4 G HA3 0.043 4.003 3.960 0.000 0.000 0.206 4 G C -0.468 174.494 174.900 0.102 0.000 1.086 4 G CA 0.178 45.342 45.100 0.107 0.000 0.894 4 G HN 0.842 nan 8.290 nan 0.000 0.412 5 I N 0.199 120.880 120.570 0.185 0.000 2.798 5 I HA 0.497 4.667 4.170 0.000 0.000 0.323 5 I C -0.523 175.704 176.117 0.183 0.000 1.468 5 I CA -1.461 59.913 61.300 0.124 0.000 0.800 5 I CB -0.018 38.025 38.000 0.071 0.000 2.090 5 I HN 0.403 nan 8.210 nan 0.000 0.584 6 H N -0.173 118.898 119.070 0.001 0.000 2.771 6 H HA 0.758 5.314 4.556 0.000 0.000 0.367 6 H C -2.670 172.660 175.328 0.003 0.000 1.172 6 H CA -2.201 53.848 56.048 0.002 0.000 1.186 6 H CB 0.086 29.849 29.762 0.001 0.000 1.790 6 H HN 0.110 nan 8.280 nan 0.000 0.556 7 P HA -0.093 nan 4.420 nan 0.000 0.264 7 P C -0.256 176.984 177.300 -0.100 0.000 1.156 7 P CA 0.311 63.399 63.100 -0.020 0.000 0.756 7 P CB 0.900 32.617 31.700 0.028 0.000 0.764 8 K N 2.504 122.861 120.400 -0.072 0.000 2.339 8 K HA 0.350 4.670 4.320 0.000 0.000 0.286 8 K C -0.450 176.128 176.600 -0.036 0.000 1.050 8 K CA -0.891 55.352 56.287 -0.074 0.000 0.956 8 K CB 0.631 33.102 32.500 -0.048 0.000 0.990 8 K HN 0.214 nan 8.250 nan 0.000 0.475 9 L N 4.528 125.732 121.223 -0.032 0.000 2.307 9 L HA 0.407 4.747 4.340 0.000 0.000 0.282 9 L C -0.764 176.139 176.870 0.055 0.000 1.051 9 L CA -0.230 54.621 54.840 0.020 0.000 0.804 9 L CB 1.592 43.660 42.059 0.016 0.000 1.197 9 L HN 0.711 nan 8.230 nan 0.000 0.431 10 V N 2.054 122.024 119.914 0.094 0.000 3.242 10 V HA 0.660 4.780 4.120 0.000 0.000 0.298 10 V C -2.835 173.303 176.094 0.073 0.000 1.352 10 V CA -1.697 60.662 62.300 0.099 0.000 1.052 10 V CB 1.734 33.574 31.823 0.028 0.000 1.101 10 V HN 0.687 nan 8.190 nan 0.000 0.446 11 P HA 0.538 nan 4.420 nan 0.000 0.271 11 P C -0.515 176.655 177.300 -0.217 0.000 1.220 11 P CA 0.456 63.326 63.100 -0.383 0.000 0.768 11 P CB 1.484 32.915 31.700 -0.448 0.000 0.848 12 A N 4.411 127.102 122.820 -0.215 0.000 2.530 12 A HA 0.795 5.115 4.320 0.000 0.000 0.288 12 A C -0.565 176.957 177.584 -0.103 0.000 1.172 12 A CA -0.905 51.063 52.037 -0.116 0.000 0.733 12 A CB 1.690 20.654 19.000 -0.061 0.000 1.320 12 A HN 0.491 nan 8.150 nan 0.000 0.419 13 R N -0.355 120.107 120.500 -0.062 0.000 2.740 13 R HA 0.639 4.979 4.340 0.000 0.000 0.282 13 R C -1.594 174.696 176.300 -0.017 0.000 0.969 13 R CA -0.677 55.398 56.100 -0.042 0.000 0.918 13 R CB 1.757 32.036 30.300 -0.036 0.000 1.175 13 R HN 0.515 nan 8.270 nan 0.000 0.464 14 I N 2.464 123.031 120.570 -0.004 0.000 2.437 14 I HA 0.305 4.475 4.170 0.000 0.000 0.298 14 I C 0.232 176.363 176.117 0.024 0.000 0.984 14 I CA -0.313 60.995 61.300 0.013 0.000 1.214 14 I CB 1.489 39.499 38.000 0.015 0.000 1.365 14 I HN 0.505 nan 8.210 nan 0.000 0.469 15 I N 4.943 125.539 120.570 0.044 0.000 2.859 15 I HA 0.218 4.388 4.170 0.000 0.000 0.296 15 I C -0.413 175.730 176.117 0.044 0.000 1.300 15 I CA -0.310 61.021 61.300 0.052 0.000 1.020 15 I CB 0.311 38.367 38.000 0.094 0.000 1.823 15 I HN 0.512 nan 8.210 nan 0.000 0.599 16 C N 2.026 121.343 119.300 0.028 0.000 2.692 16 C HA 0.024 4.484 4.460 0.000 0.000 0.409 16 C C 2.189 177.183 174.990 0.007 0.000 1.284 16 C CA 0.347 59.376 59.018 0.019 0.000 1.909 16 C CB 0.340 28.089 27.740 0.014 0.000 2.713 16 C HN 0.899 nan 8.230 nan 0.000 0.649 17 G N 0.437 109.236 108.800 -0.000 0.000 2.464 17 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 17 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 17 G C 1.342 176.233 174.900 -0.016 0.000 1.138 17 G CA 1.123 46.214 45.100 -0.015 0.000 0.793 17 G HN 0.984 nan 8.290 nan 0.000 0.539 18 C N -0.923 118.370 119.300 -0.011 0.000 2.539 18 C HA 0.564 5.024 4.460 0.000 0.000 0.271 18 C C 2.223 177.209 174.990 -0.007 0.000 1.412 18 C CA -0.043 58.968 59.018 -0.012 0.000 1.729 18 C CB -0.772 26.961 27.740 -0.011 0.000 1.739 18 C HN 0.946 nan 8.230 nan 0.000 0.570 19 G N 0.612 109.410 108.800 -0.004 0.000 2.278 19 G HA2 -0.220 3.740 3.960 0.000 0.000 0.210 19 G HA3 -0.220 3.740 3.960 0.000 0.000 0.210 19 G C 0.072 174.974 174.900 0.004 0.000 1.000 19 G CA 0.117 45.216 45.100 -0.001 0.000 0.635 19 G HN 0.545 nan 8.290 nan 0.000 0.495 20 N N 0.263 118.967 118.700 0.007 0.000 2.307 20 N HA 0.326 5.066 4.740 0.000 0.000 0.230 20 N C 0.301 175.818 175.510 0.011 0.000 1.297 20 N CA 1.137 54.193 53.050 0.010 0.000 0.884 20 N CB 1.041 39.536 38.487 0.013 0.000 1.115 20 N HN 0.401 nan 8.380 nan 0.000 0.436 21 V N 3.517 123.436 119.914 0.009 0.000 2.637 21 V HA 0.246 4.366 4.120 0.000 0.000 0.296 21 V C 0.485 176.581 176.094 0.003 0.000 1.118 21 V CA -0.429 61.876 62.300 0.007 0.000 1.230 21 V CB -0.290 31.536 31.823 0.004 0.000 1.360 21 V HN 0.503 nan 8.190 nan 0.000 0.620 22 I N 1.508 122.082 120.570 0.007 0.000 3.094 22 I HA 0.036 4.206 4.170 0.000 0.000 0.291 22 I C 0.494 176.606 176.117 -0.007 0.000 1.250 22 I CA 0.936 62.240 61.300 0.006 0.000 1.401 22 I CB 0.387 38.396 38.000 0.015 0.000 1.343 22 I HN 0.478 nan 8.210 nan 0.000 0.599 23 E N 3.188 123.380 120.200 -0.013 0.000 2.275 23 E HA 0.570 4.920 4.350 0.000 0.000 0.270 23 E C -1.006 175.566 176.600 -0.048 0.000 0.882 23 E CA -0.536 55.835 56.400 -0.049 0.000 0.758 23 E CB 2.281 31.942 29.700 -0.066 0.000 1.195 23 E HN 0.621 nan 8.360 nan 0.000 0.419 24 T N 0.353 114.852 114.554 -0.091 0.000 2.628 24 T HA 0.371 4.721 4.350 0.000 0.000 0.274 24 T C -1.639 172.948 174.700 -0.189 0.000 1.154 24 T CA -0.764 61.330 62.100 -0.011 0.000 1.144 24 T CB 0.260 69.204 68.868 0.128 0.000 1.734 24 T HN 0.325 nan 8.240 nan 0.000 0.449 25 Y N 0.416 120.717 120.300 0.002 0.000 2.512 25 Y HA 0.735 5.285 4.550 0.000 0.000 0.348 25 Y C 0.876 176.776 175.900 -0.000 0.000 0.990 25 Y CA -0.266 57.834 58.100 -0.001 0.000 1.033 25 Y CB 2.344 40.804 38.460 -0.001 0.000 1.259 25 Y HN 0.879 nan 8.280 nan 0.000 0.461 26 S N -0.838 114.948 115.700 0.144 0.000 7.171 26 S HA 0.101 4.571 4.470 0.000 0.000 0.054 26 S C 0.230 174.857 174.600 0.045 0.000 1.447 26 S CA 0.421 58.669 58.200 0.080 0.000 1.096 26 S CB -0.038 63.196 63.200 0.057 0.000 1.278 26 S HN 0.821 nan 8.310 nan 0.000 0.541 27 T N 1.096 115.663 114.554 0.021 0.000 2.560 27 T HA 0.526 4.876 4.350 0.000 0.000 0.208 27 T C -1.100 173.591 174.700 -0.015 0.000 0.757 27 T CA -0.274 61.828 62.100 0.002 0.000 1.366 27 T CB 0.031 68.897 68.868 -0.003 0.000 1.689 27 T HN 0.818 nan 8.240 nan 0.000 0.447 28 K N 2.204 122.589 120.400 -0.025 0.000 2.322 28 K HA 0.336 4.656 4.320 0.000 0.000 0.283 28 K C -2.320 174.254 176.600 -0.044 0.000 1.042 28 K CA -1.440 54.824 56.287 -0.038 0.000 0.958 28 K CB 0.758 33.230 32.500 -0.045 0.000 0.984 28 K HN 0.080 nan 8.250 nan 0.000 0.473 29 P HA -0.140 nan 4.420 nan 0.000 0.227 29 P C -0.465 176.808 177.300 -0.046 0.000 1.145 29 P CA 0.929 64.001 63.100 -0.046 0.000 0.769 29 P CB 0.096 31.767 31.700 -0.049 0.000 0.769 30 E N 0.515 120.675 120.200 -0.066 0.000 1.909 30 E HA 0.015 4.365 4.350 0.000 0.000 0.253 30 E C -0.160 176.374 176.600 -0.110 0.000 1.268 30 E CA 0.451 56.786 56.400 -0.108 0.000 0.999 30 E CB -0.617 28.991 29.700 -0.154 0.000 1.072 30 E HN 0.174 nan 8.360 nan 0.000 0.428 31 I N 2.648 123.192 120.570 -0.044 0.000 2.389 31 I HA 0.086 4.256 4.170 0.000 0.000 0.288 31 I C 0.302 176.512 176.117 0.155 0.000 0.999 31 I CA -0.350 60.961 61.300 0.018 0.000 1.129 31 I CB 1.024 39.042 38.000 0.030 0.000 1.288 31 I HN 0.376 nan 8.210 nan 0.000 0.444 32 Y N 5.294 125.593 120.300 -0.003 0.000 2.746 32 Y HA 0.292 4.842 4.550 0.000 0.000 0.312 32 Y C 0.585 176.483 175.900 -0.002 0.000 1.117 32 Y CA -0.855 57.243 58.100 -0.003 0.000 1.324 32 Y CB 0.831 39.289 38.460 -0.003 0.000 1.173 32 Y HN 0.229 nan 8.280 nan 0.000 0.529 33 V N 1.508 121.507 119.914 0.141 0.000 2.928 33 V HA -0.166 3.954 4.120 0.000 0.000 0.307 33 V C -0.087 176.032 176.094 0.041 0.000 1.105 33 V CA 0.791 63.136 62.300 0.074 0.000 1.223 33 V CB 0.904 32.758 31.823 0.052 0.000 0.930 33 V HN 0.355 nan 8.190 nan 0.000 0.499 34 E N 2.578 122.793 120.200 0.025 0.000 2.199 34 E HA 0.692 5.042 4.350 0.000 0.000 0.265 34 E C -0.648 175.954 176.600 0.004 0.000 0.882 34 E CA -0.181 56.221 56.400 0.004 0.000 0.759 34 E CB 1.776 31.474 29.700 -0.004 0.000 1.148 34 E HN 0.535 nan 8.360 nan 0.000 0.412 35 V N 0.494 120.405 119.914 -0.004 0.000 3.686 35 V HA -0.277 3.843 4.120 0.000 0.000 0.526 35 V C -0.068 176.030 176.094 0.006 0.000 0.682 35 V CA 0.411 62.706 62.300 -0.007 0.000 2.084 35 V CB -0.952 30.864 31.823 -0.012 0.000 2.493 35 V HN 1.004 nan 8.190 nan 0.000 0.515 36 C N 1.138 120.443 119.300 0.008 0.000 3.295 36 C HA 0.642 5.102 4.460 0.000 0.000 0.341 36 C C 1.750 176.760 174.990 0.033 0.000 1.418 36 C CA 0.583 59.614 59.018 0.022 0.000 1.240 36 C CB 1.053 28.805 27.740 0.020 0.000 1.562 36 C HN 2.188 nan 8.230 nan 0.000 0.457 37 S N 1.119 116.847 115.700 0.046 0.000 2.420 37 S HA -0.191 4.279 4.470 0.000 0.000 0.237 37 S C 0.965 175.608 174.600 0.072 0.000 1.023 37 S CA 1.492 59.733 58.200 0.069 0.000 0.991 37 S CB -0.338 62.896 63.200 0.056 0.000 0.792 37 S HN 0.759 nan 8.310 nan 0.000 0.488 38 K N 0.920 121.346 120.400 0.044 0.000 2.449 38 K HA 0.188 4.508 4.320 0.000 0.000 0.237 38 K C -0.713 175.894 176.600 0.011 0.000 1.265 38 K CA 0.022 56.330 56.287 0.036 0.000 1.193 38 K CB -0.722 31.794 32.500 0.026 0.000 1.515 38 K HN 0.458 nan 8.250 nan 0.000 0.259 39 C N 3.498 122.795 119.300 -0.005 0.000 3.364 39 C HA 0.325 4.785 4.460 0.000 0.000 0.298 39 C C -1.452 173.342 174.990 -0.327 0.000 2.497 39 C CA -0.519 58.423 59.018 -0.126 0.000 1.389 39 C CB -0.709 26.934 27.740 -0.162 0.000 2.592 39 C HN 0.749 nan 8.230 nan 0.000 0.509 40 H N 0.874 119.982 119.070 0.065 0.000 3.003 40 H HA 0.541 5.097 4.556 0.000 0.000 0.327 40 H C -2.628 172.744 175.328 0.073 0.000 1.353 40 H CA -0.289 55.802 56.048 0.072 0.000 1.142 40 H CB 1.662 31.450 29.762 0.043 0.000 1.864 40 H HN 0.355 nan 8.280 nan 0.000 0.529 41 P HA 0.361 nan 4.420 nan 0.000 0.192 41 P C -1.262 176.159 177.300 0.202 0.000 1.858 41 P CA -0.185 63.083 63.100 0.281 0.000 1.309 41 P CB 0.372 32.135 31.700 0.106 0.000 1.590 42 F N 1.651 121.702 119.950 0.168 0.000 2.535 42 F HA 0.500 5.027 4.527 0.000 0.000 0.367 42 F C 1.511 177.454 175.800 0.238 0.000 1.096 42 F CA -0.017 58.070 58.000 0.144 0.000 1.088 42 F CB 0.725 39.782 39.000 0.096 0.000 1.387 42 F HN 0.296 nan 8.300 nan 0.000 0.494 43 Y N -0.174 120.544 120.300 0.697 0.000 2.858 43 Y HA -0.357 4.193 4.550 0.000 0.000 0.468 43 Y C 0.333 176.354 175.900 0.201 0.000 1.196 43 Y CA 1.329 59.632 58.100 0.338 0.000 2.564 43 Y CB -1.882 36.686 38.460 0.179 0.000 1.203 43 Y HN 0.889 nan 8.280 nan 0.000 0.621 44 T N -0.280 114.627 114.554 0.589 0.000 0.541 44 T HA 0.207 4.557 4.350 0.000 0.000 0.774 44 T C 0.391 175.293 174.700 0.337 0.000 0.992 44 T CA 1.198 63.489 62.100 0.317 0.000 4.077 44 T CB -1.371 67.596 68.868 0.163 0.000 2.303 44 T HN 1.692 nan 8.240 nan 0.000 0.398 45 G N 1.068 109.969 108.800 0.168 0.000 2.939 45 G HA2 0.366 4.326 3.960 0.000 0.000 0.257 45 G HA3 0.366 4.326 3.960 0.000 0.000 0.257 45 G C -0.014 174.962 174.900 0.126 0.000 1.259 45 G CA 0.907 46.084 45.100 0.128 0.000 0.928 45 G HN 1.266 nan 8.290 nan 0.000 0.615 46 Q N -2.183 117.665 119.800 0.080 0.000 3.107 46 Q HA 0.284 4.624 4.340 0.000 0.000 0.319 46 Q C -0.709 175.306 176.000 0.025 0.000 0.868 46 Q CA -0.498 55.337 55.803 0.054 0.000 0.825 46 Q CB 0.193 28.977 28.738 0.077 0.000 1.553 46 Q HN 1.367 nan 8.270 nan 0.000 0.489 47 Q N 0.478 120.289 119.800 0.019 0.000 2.355 47 Q HA -0.306 4.034 4.340 0.000 0.000 0.060 47 Q C -0.790 175.199 176.000 -0.018 0.000 1.453 47 Q CA 1.326 57.139 55.803 0.016 0.000 0.212 47 Q CB -0.360 28.398 28.738 0.035 0.000 3.945 47 Q HN 1.049 nan 8.270 nan 0.000 0.313 48 R N 0.245 120.752 120.500 0.012 0.000 2.405 48 R HA 0.060 4.400 4.340 0.000 0.000 0.314 48 R C -1.858 174.479 176.300 0.062 0.000 1.020 48 R CA 0.551 56.658 56.100 0.011 0.000 0.588 48 R CB -1.159 29.112 30.300 -0.048 0.000 1.636 48 R HN 0.538 nan 8.270 nan 0.000 0.392 49 F N 1.784 121.741 119.950 0.012 0.000 2.650 49 F HA 0.316 4.843 4.527 0.000 0.000 0.310 49 F C 0.724 176.529 175.800 0.008 0.000 1.112 49 F CA -1.192 56.814 58.000 0.009 0.000 0.986 49 F CB 1.625 40.631 39.000 0.009 0.000 1.285 49 F HN -0.096 nan 8.300 nan 0.000 0.440 50 V N 2.591 122.572 119.914 0.110 0.000 3.099 50 V HA -0.143 3.977 4.120 0.000 0.000 0.283 50 V C -0.377 175.710 176.094 -0.010 0.000 1.363 50 V CA 0.964 63.259 62.300 -0.009 0.000 1.422 50 V CB 0.408 32.159 31.823 -0.119 0.000 0.944 50 V HN 0.750 nan 8.190 nan 0.000 0.527 51 D N -0.929 119.468 120.400 -0.005 0.000 2.792 51 D HA 0.501 5.141 4.640 0.000 0.000 0.335 51 D C -0.123 176.175 176.300 -0.005 0.000 1.353 51 D CA 0.540 54.539 54.000 -0.002 0.000 0.839 51 D CB 1.333 42.145 40.800 0.020 0.000 1.396 51 D HN 0.906 nan 8.370 nan 0.000 0.479 52 T N 0.243 114.795 114.554 -0.002 0.000 0.555 52 T HA -0.127 4.223 4.350 0.000 0.000 0.772 52 T C -0.436 174.260 174.700 -0.008 0.000 0.991 52 T CA 1.281 63.379 62.100 -0.003 0.000 4.066 52 T CB -0.997 67.872 68.868 0.002 0.000 2.298 52 T HN 0.839 nan 8.240 nan 0.000 0.398 53 E N -1.090 119.107 120.200 -0.006 0.000 8.706 53 E HA -0.052 4.298 4.350 0.000 0.000 0.467 53 E C 1.049 177.643 176.600 -0.010 0.000 1.156 53 E CA 1.504 57.899 56.400 -0.007 0.000 2.010 53 E CB -1.260 28.434 29.700 -0.010 0.000 1.008 53 E HN 1.187 nan 8.360 nan 0.000 0.266 54 G N 1.958 110.752 108.800 -0.009 0.000 2.626 54 G HA2 -0.407 3.553 3.960 0.000 0.000 0.224 54 G HA3 -0.407 3.553 3.960 0.000 0.000 0.224 54 G C 1.232 176.125 174.900 -0.012 0.000 1.095 54 G CA 2.255 47.349 45.100 -0.009 0.000 0.738 54 G HN 0.830 nan 8.290 nan 0.000 0.600 55 R N -1.670 118.820 120.500 -0.017 0.000 3.594 55 R HA -0.288 4.052 4.340 0.000 0.000 0.317 55 R C 1.794 178.081 176.300 -0.021 0.000 0.681 55 R CA 2.509 58.596 56.100 -0.021 0.000 1.656 55 R CB -1.893 28.396 30.300 -0.019 0.000 1.720 55 R HN 0.865 nan 8.270 nan 0.000 0.480 56 V N 1.237 121.141 119.914 -0.016 0.000 2.222 56 V HA -0.125 3.995 4.120 0.000 0.000 0.240 56 V C 1.720 177.805 176.094 -0.015 0.000 1.040 56 V CA 2.635 64.927 62.300 -0.014 0.000 0.988 56 V CB -0.238 31.579 31.823 -0.011 0.000 0.633 56 V HN 0.584 nan 8.190 nan 0.000 0.452 57 E N -0.221 119.971 120.200 -0.013 0.000 2.538 57 E HA 0.434 4.784 4.350 0.000 0.000 0.207 57 E C 0.403 176.995 176.600 -0.014 0.000 1.002 57 E CA 0.487 56.879 56.400 -0.013 0.000 0.952 57 E CB 0.701 30.395 29.700 -0.010 0.000 1.031 57 E HN 0.675 nan 8.360 nan 0.000 0.476 58 R N 0.000 120.491 120.500 -0.015 0.000 0.000 58 R HA 0.000 4.340 4.340 0.000 0.000 0.000 58 R CA 0.000 nan 56.100 nan 0.000 0.000 58 R CB 0.000 nan 30.300 nan 0.000 0.000 58 R HN 0.000 nan 8.270 nan 0.000 0.000