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 2vvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSVQALFDFD PQEDGELGFR RGDFIHVMDN SDPNWWKGAC HGQTGMFPRN DATA SEQUENCE YVTPVN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.007 0.000 0.244 1 G C 0.000 174.938 174.900 0.063 0.000 0.946 1 G CA 0.000 45.134 45.100 0.057 0.000 0.502 2 S N -0.919 114.854 115.700 0.123 0.000 2.617 2 S HA 0.748 5.223 4.470 0.007 0.000 0.283 2 S C 0.314 175.008 174.600 0.157 0.000 1.189 2 S CA -0.133 58.158 58.200 0.151 0.000 1.036 2 S CB 1.478 64.798 63.200 0.199 0.000 1.014 2 S HN 1.486 nan 8.310 nan 0.000 0.522 3 V N 0.487 120.472 119.914 0.118 0.000 3.046 3 V HA 0.686 4.810 4.120 0.007 0.000 0.316 3 V C -0.751 175.280 176.094 -0.105 0.000 1.104 3 V CA -0.970 61.361 62.300 0.052 0.000 1.006 3 V CB 1.625 33.491 31.823 0.072 0.000 1.058 3 V HN 0.834 nan 8.190 nan 0.000 0.440 4 Q N 1.110 120.776 119.800 -0.224 0.000 2.337 4 Q HA 0.750 5.095 4.340 0.007 0.000 0.266 4 Q C -0.278 175.485 176.000 -0.395 0.000 1.023 4 Q CA -0.702 54.805 55.803 -0.494 0.000 0.829 4 Q CB 1.964 30.334 28.738 -0.613 0.000 1.306 4 Q HN 1.299 nan 8.270 nan 0.000 0.449 5 A N 4.238 126.778 122.820 -0.467 0.000 2.454 5 A HA 0.188 4.513 4.320 0.007 0.000 0.260 5 A C 0.392 177.890 177.584 -0.144 0.000 1.106 5 A CA -0.076 51.792 52.037 -0.283 0.000 0.780 5 A CB 0.125 18.993 19.000 -0.219 0.000 1.044 5 A HN 1.000 nan 8.150 nan 0.000 0.498 6 L N 1.345 122.535 121.223 -0.056 0.000 2.375 6 L HA 0.194 4.538 4.340 0.007 0.000 0.215 6 L C -0.452 176.118 176.870 -0.500 0.000 1.108 6 L CA 0.677 55.370 54.840 -0.245 0.000 0.830 6 L CB -0.131 41.821 42.059 -0.179 0.000 0.959 6 L HN 0.683 nan 8.230 nan 0.000 0.457 7 F N -1.673 118.329 119.950 0.087 0.000 2.613 7 F HA 0.292 4.823 4.527 0.006 0.000 0.310 7 F C -0.231 175.778 175.800 0.348 0.000 1.085 7 F CA -1.529 56.543 58.000 0.121 0.000 0.945 7 F CB 0.975 39.930 39.000 -0.075 0.000 1.298 7 F HN -0.253 nan 8.300 nan 0.000 0.455 8 D N 1.716 122.384 120.400 0.447 0.000 2.488 8 D HA 0.011 4.656 4.640 0.007 0.000 0.238 8 D C -0.817 175.745 176.300 0.436 0.000 1.138 8 D CA 0.670 54.891 54.000 0.369 0.000 0.873 8 D CB 0.563 41.489 40.800 0.209 0.000 1.183 8 D HN 0.379 nan 8.370 nan 0.000 0.458 9 F N 2.300 122.181 119.950 -0.115 0.000 2.427 9 F HA 0.164 4.695 4.527 0.008 0.000 0.348 9 F C -0.489 175.106 175.800 -0.342 0.000 1.125 9 F CA -0.984 56.746 58.000 -0.450 0.000 0.989 9 F CB 0.997 39.233 39.000 -1.272 0.000 1.165 9 F HN 0.032 nan 8.300 nan 0.000 0.442 10 D N 8.783 128.736 120.400 -0.745 0.000 2.380 10 D HA 0.207 4.851 4.640 0.007 0.000 0.230 10 D C -2.389 173.322 176.300 -0.980 0.000 1.154 10 D CA -1.076 52.545 54.000 -0.632 0.000 0.859 10 D CB 1.175 41.803 40.800 -0.287 0.000 1.045 10 D HN 0.297 nan 8.370 nan 0.000 0.495 11 P HA 0.099 nan 4.420 nan 0.000 0.276 11 P C 0.121 177.250 177.300 -0.285 0.000 1.230 11 P CA -0.263 62.476 63.100 -0.602 0.000 0.776 11 P CB 1.519 33.051 31.700 -0.279 0.000 0.888 12 Q N 0.709 120.417 119.800 -0.153 0.000 2.280 12 Q HA 0.111 4.455 4.340 0.007 0.000 0.228 12 Q C 0.606 176.581 176.000 -0.043 0.000 0.857 12 Q CA 0.647 56.402 55.803 -0.080 0.000 0.939 12 Q CB 1.057 29.770 28.738 -0.041 0.000 1.114 12 Q HN 0.725 nan 8.270 nan 0.000 0.514 13 E N -0.605 119.580 120.200 -0.025 0.000 2.430 13 E HA 0.323 4.678 4.350 0.007 0.000 0.279 13 E C -1.463 175.139 176.600 0.004 0.000 1.003 13 E CA -0.787 55.603 56.400 -0.016 0.000 0.801 13 E CB 0.940 30.626 29.700 -0.024 0.000 1.313 13 E HN -0.292 nan 8.360 nan 0.000 0.459 14 D N 0.013 120.416 120.400 0.004 0.000 2.531 14 D HA 0.270 4.914 4.640 0.007 0.000 0.239 14 D C 1.026 177.346 176.300 0.033 0.000 1.144 14 D CA 2.886 56.898 54.000 0.019 0.000 0.869 14 D CB 0.564 41.371 40.800 0.011 0.000 1.160 14 D HN 0.828 nan 8.370 nan 0.000 0.484 15 G N 2.754 111.591 108.800 0.062 0.000 2.213 15 G HA2 -0.247 3.717 3.960 0.007 0.000 0.226 15 G HA3 -0.247 3.717 3.960 0.007 0.000 0.226 15 G C 0.183 175.168 174.900 0.142 0.000 0.992 15 G CA -0.190 44.960 45.100 0.084 0.000 0.632 15 G HN 0.541 nan 8.290 nan 0.000 0.511 16 E N -0.015 120.282 120.200 0.162 0.000 2.283 16 E HA 0.519 4.874 4.350 0.007 0.000 0.278 16 E C -0.386 176.404 176.600 0.317 0.000 1.027 16 E CA -0.777 55.807 56.400 0.306 0.000 0.843 16 E CB 1.875 31.776 29.700 0.335 0.000 1.062 16 E HN 0.188 nan 8.360 nan 0.000 0.401 17 L N 3.446 124.948 121.223 0.466 0.000 2.282 17 L HA 0.305 4.650 4.340 0.007 0.000 0.287 17 L C 0.223 177.330 176.870 0.396 0.000 1.075 17 L CA 0.086 55.174 54.840 0.413 0.000 0.839 17 L CB 0.359 42.709 42.059 0.485 0.000 1.219 17 L HN 0.543 nan 8.230 nan 0.000 0.434 18 G N 4.442 113.351 108.800 0.181 0.000 2.527 18 G HA2 0.444 4.409 3.960 0.007 0.000 0.248 18 G HA3 0.444 4.409 3.960 0.007 0.000 0.248 18 G C -0.863 174.142 174.900 0.173 0.000 1.231 18 G CA -0.199 44.892 45.100 -0.015 0.000 0.838 18 G HN 0.706 nan 8.290 nan 0.000 0.570 19 F N -0.879 119.199 119.950 0.213 0.000 2.773 19 F HA 0.726 5.255 4.527 0.003 0.000 0.314 19 F C -0.556 175.347 175.800 0.172 0.000 1.160 19 F CA -1.752 56.380 58.000 0.219 0.000 0.920 19 F CB 1.268 40.354 39.000 0.143 0.000 1.323 19 F HN 0.294 nan 8.300 nan 0.000 0.457 20 R N 1.085 121.870 120.500 0.475 0.000 2.668 20 R HA 0.414 4.759 4.340 0.007 0.000 0.279 20 R C -0.386 176.091 176.300 0.295 0.000 0.976 20 R CA -1.137 55.147 56.100 0.306 0.000 0.978 20 R CB 1.659 32.067 30.300 0.180 0.000 1.133 20 R HN 0.846 nan 8.270 nan 0.000 0.484 21 R N 0.460 121.085 120.500 0.209 0.000 2.500 21 R HA -0.093 4.252 4.340 0.007 0.000 0.281 21 R C 0.595 176.886 176.300 -0.015 0.000 0.953 21 R CA 1.950 58.096 56.100 0.078 0.000 1.108 21 R CB -0.096 30.208 30.300 0.007 0.000 0.901 21 R HN 0.915 nan 8.270 nan 0.000 0.410 22 G N 3.165 111.889 108.800 -0.128 0.000 2.217 22 G HA2 -0.242 3.723 3.960 0.007 0.000 0.246 22 G HA3 -0.242 3.723 3.960 0.007 0.000 0.246 22 G C -0.212 174.493 174.900 -0.324 0.000 0.990 22 G CA 0.267 45.236 45.100 -0.219 0.000 0.627 22 G HN 0.678 nan 8.290 nan 0.000 0.522 23 D N 0.170 120.445 120.400 -0.208 0.000 2.382 23 D HA 0.488 5.133 4.640 0.007 0.000 0.240 23 D C 0.276 176.298 176.300 -0.464 0.000 1.146 23 D CA 0.243 54.124 54.000 -0.198 0.000 0.897 23 D CB 0.260 41.045 40.800 -0.026 0.000 1.197 23 D HN 0.103 nan 8.370 nan 0.000 0.432 24 F N 0.984 120.825 119.950 -0.181 0.000 2.410 24 F HA 0.383 4.912 4.527 0.003 0.000 0.349 24 F C 0.274 175.935 175.800 -0.232 0.000 1.117 24 F CA -0.749 57.141 58.000 -0.185 0.000 1.104 24 F CB 0.775 39.710 39.000 -0.107 0.000 1.122 24 F HN 0.018 nan 8.300 nan 0.000 0.483 25 I N 2.871 123.371 120.570 -0.117 0.000 2.389 25 I HA 0.176 4.351 4.170 0.007 0.000 0.288 25 I C -0.381 175.748 176.117 0.021 0.000 0.999 25 I CA -0.647 60.550 61.300 -0.171 0.000 1.129 25 I CB 1.247 38.911 38.000 -0.561 0.000 1.288 25 I HN 0.474 nan 8.210 nan 0.000 0.444 26 H N 6.249 125.325 119.070 0.009 0.000 2.819 26 H HA 0.388 4.948 4.556 0.007 0.000 0.303 26 H C -0.791 174.604 175.328 0.112 0.000 1.058 26 H CA -0.185 55.895 56.048 0.055 0.000 1.471 26 H CB 0.662 30.446 29.762 0.037 0.000 1.480 26 H HN 0.365 nan 8.280 nan 0.000 0.517 27 V N 7.768 127.462 119.914 -0.366 0.000 2.614 27 V HA -0.010 4.114 4.120 0.007 0.000 0.291 27 V C 0.946 176.773 176.094 -0.445 0.000 1.049 27 V CA 0.297 62.474 62.300 -0.205 0.000 1.038 27 V CB 0.974 32.754 31.823 -0.073 0.000 0.980 27 V HN 1.008 nan 8.190 nan 0.000 0.481 28 M N 1.793 121.294 119.600 -0.166 0.000 2.470 28 M HA 0.324 4.808 4.480 0.007 0.000 0.262 28 M C -0.151 176.078 176.300 -0.118 0.000 1.211 28 M CA 0.394 55.632 55.300 -0.104 0.000 1.125 28 M CB 0.756 33.380 32.600 0.040 0.000 1.480 28 M HN 0.654 nan 8.290 nan 0.000 0.541 29 D N 0.706 121.004 120.400 -0.170 0.000 2.470 29 D HA 0.142 4.786 4.640 0.007 0.000 0.233 29 D C -0.937 175.042 176.300 -0.535 0.000 1.372 29 D CA -0.192 53.657 54.000 -0.251 0.000 0.994 29 D CB 0.681 41.403 40.800 -0.129 0.000 1.377 29 D HN 0.122 nan 8.370 nan 0.000 0.586 30 N N 1.347 119.571 118.700 -0.794 0.000 2.251 30 N HA -0.017 4.728 4.740 0.007 0.000 0.217 30 N C 0.930 175.948 175.510 -0.820 0.000 1.124 30 N CA 0.157 52.243 53.050 -1.607 0.000 0.843 30 N CB 0.263 37.715 38.487 -1.726 0.000 1.024 30 N HN 0.164 nan 8.380 nan 0.000 0.501 31 S N -1.335 114.124 115.700 -0.403 0.000 2.406 31 S HA -0.105 4.370 4.470 0.007 0.000 0.228 31 S C 0.486 175.077 174.600 -0.016 0.000 1.020 31 S CA 0.222 58.329 58.200 -0.156 0.000 0.965 31 S CB -0.472 62.665 63.200 -0.105 0.000 0.798 31 S HN 0.398 nan 8.310 nan 0.000 0.488 32 D N 2.576 123.005 120.400 0.049 0.000 2.302 32 D HA 0.300 4.945 4.640 0.007 0.000 0.248 32 D C -1.348 175.130 176.300 0.297 0.000 1.094 32 D CA -2.239 51.859 54.000 0.162 0.000 0.897 32 D CB 1.415 42.326 40.800 0.185 0.000 1.200 32 D HN -0.004 nan 8.370 nan 0.000 0.429 33 P HA -0.045 nan 4.420 nan 0.000 0.223 33 P C -0.145 177.194 177.300 0.064 0.000 1.151 33 P CA 1.171 64.373 63.100 0.170 0.000 0.787 33 P CB 0.338 32.094 31.700 0.092 0.000 0.788 34 N N -2.778 115.958 118.700 0.061 0.000 2.503 34 N HA 0.073 4.817 4.740 0.007 0.000 0.210 34 N C -0.309 174.975 175.510 -0.377 0.000 1.077 34 N CA -0.082 52.891 53.050 -0.129 0.000 0.855 34 N CB 0.113 38.622 38.487 0.037 0.000 1.323 34 N HN 0.044 nan 8.380 nan 0.000 0.452 35 W N 0.491 121.747 121.300 -0.073 0.000 2.538 35 W HA 0.451 5.114 4.660 0.005 0.000 0.322 35 W C -1.228 175.309 176.519 0.031 0.000 1.028 35 W CA -0.683 56.583 57.345 -0.133 0.000 1.228 35 W CB 0.810 30.215 29.460 -0.091 0.000 1.356 35 W HN -0.089 nan 8.180 nan 0.000 0.452 36 W N 2.978 123.989 121.300 -0.481 0.000 2.639 36 W HA 0.491 5.154 4.660 0.006 0.000 0.347 36 W C -0.109 176.153 176.519 -0.428 0.000 1.067 36 W CA -2.184 54.838 57.345 -0.538 0.000 1.218 36 W CB 1.247 30.217 29.460 -0.816 0.000 1.393 36 W HN 0.019 nan 8.180 nan 0.000 0.557 37 K N 1.460 121.900 120.400 0.066 0.000 2.183 37 K HA 0.688 5.012 4.320 0.007 0.000 0.274 37 K C 0.028 176.831 176.600 0.338 0.000 1.009 37 K CA -0.085 56.313 56.287 0.185 0.000 0.888 37 K CB 0.791 33.352 32.500 0.101 0.000 1.078 37 K HN 0.686 nan 8.250 nan 0.000 0.459 38 G N 1.112 110.206 108.800 0.489 0.000 2.663 38 G HA2 0.688 4.653 3.960 0.007 0.000 0.299 38 G HA3 0.688 4.653 3.960 0.007 0.000 0.299 38 G C -1.925 173.156 174.900 0.301 0.000 1.372 38 G CA -0.738 44.619 45.100 0.427 0.000 0.781 38 G HN 0.680 nan 8.290 nan 0.000 0.491 39 A N -1.352 121.606 122.820 0.230 0.000 2.393 39 A HA 0.806 5.131 4.320 0.007 0.000 0.306 39 A C -0.893 176.758 177.584 0.112 0.000 1.050 39 A CA -0.494 51.657 52.037 0.190 0.000 0.724 39 A CB 1.433 20.559 19.000 0.210 0.000 1.248 39 A HN 1.917 nan 8.150 nan 0.000 0.424 40 C N 1.972 121.325 119.300 0.088 0.000 3.241 40 C HA 0.632 5.097 4.460 0.007 0.000 0.348 40 C C -0.172 174.843 174.990 0.042 0.000 1.180 40 C CA -0.220 58.779 59.018 -0.032 0.000 1.273 40 C CB 0.567 28.272 27.740 -0.058 0.000 1.620 40 C HN 1.186 nan 8.230 nan 0.000 0.510 41 H N 2.562 121.689 119.070 0.096 0.000 2.741 41 H HA -0.207 4.356 4.556 0.012 0.000 0.305 41 H C 1.394 176.765 175.328 0.072 0.000 1.169 41 H CA 1.798 57.895 56.048 0.082 0.000 1.144 41 H CB -1.475 28.342 29.762 0.091 0.000 1.397 41 H HN 2.082 nan 8.280 nan 0.000 0.409 42 G N -0.127 108.753 108.800 0.134 0.000 2.166 42 G HA2 -0.325 3.640 3.960 0.007 0.000 0.260 42 G HA3 -0.325 3.640 3.960 0.007 0.000 0.260 42 G C 0.146 175.110 174.900 0.107 0.000 0.986 42 G CA 0.941 46.102 45.100 0.102 0.000 0.683 42 G HN 0.626 nan 8.290 nan 0.000 0.527 43 Q N -0.505 119.376 119.800 0.134 0.000 2.416 43 Q HA 0.724 5.068 4.340 0.007 0.000 0.279 43 Q C 0.038 176.128 176.000 0.149 0.000 1.101 43 Q CA -0.268 55.616 55.803 0.136 0.000 0.830 43 Q CB 2.108 30.939 28.738 0.155 0.000 1.402 43 Q HN 0.491 nan 8.270 nan 0.000 0.445 44 T N -2.364 112.280 114.554 0.149 0.000 2.907 44 T HA 0.930 5.284 4.350 0.007 0.000 0.292 44 T C -0.060 174.757 174.700 0.195 0.000 1.043 44 T CA -0.302 61.905 62.100 0.177 0.000 1.003 44 T CB 1.992 70.952 68.868 0.152 0.000 1.084 44 T HN 0.859 nan 8.240 nan 0.000 0.483 45 G N 1.204 110.154 108.800 0.251 0.000 2.321 45 G HA2 0.462 4.427 3.960 0.007 0.000 0.296 45 G HA3 0.462 4.427 3.960 0.007 0.000 0.296 45 G C -1.688 173.433 174.900 0.368 0.000 1.287 45 G CA -1.059 44.202 45.100 0.269 0.000 0.846 45 G HN 0.757 nan 8.290 nan 0.000 0.508 46 M N 0.428 120.246 119.600 0.363 0.000 2.423 46 M HA 0.743 5.228 4.480 0.007 0.000 0.335 46 M C -0.561 176.093 176.300 0.591 0.000 1.177 46 M CA -0.818 54.728 55.300 0.410 0.000 1.038 46 M CB 0.600 33.385 32.600 0.307 0.000 1.641 46 M HN 0.687 nan 8.290 nan 0.000 0.455 47 F N 0.569 120.707 119.950 0.312 0.000 2.668 47 F HA 0.828 5.362 4.527 0.011 0.000 0.309 47 F C -3.069 172.294 175.800 -0.728 0.000 1.117 47 F CA -2.520 55.328 58.000 -0.254 0.000 0.951 47 F CB 0.978 39.951 39.000 -0.046 0.000 1.323 47 F HN 0.257 nan 8.300 nan 0.000 0.451 48 P HA 0.222 nan 4.420 nan 0.000 0.282 48 P C 0.363 177.251 177.300 -0.686 0.000 1.274 48 P CA -0.235 62.017 63.100 -1.412 0.000 0.770 48 P CB 1.568 32.459 31.700 -1.348 0.000 0.867 49 R N 4.504 124.462 120.500 -0.903 0.000 2.117 49 R HA -0.221 4.124 4.340 0.007 0.000 0.243 49 R C 1.285 177.302 176.300 -0.471 0.000 1.143 49 R CA 2.175 57.697 56.100 -0.963 0.000 0.968 49 R CB -0.396 29.014 30.300 -1.483 0.000 0.863 49 R HN 0.486 nan 8.270 nan 0.000 0.444 50 N N -0.511 117.995 118.700 -0.323 0.000 2.571 50 N HA -0.159 4.585 4.740 0.007 0.000 0.189 50 N C 0.625 176.133 175.510 -0.003 0.000 1.154 50 N CA 0.940 53.895 53.050 -0.158 0.000 0.907 50 N CB -0.590 37.799 38.487 -0.162 0.000 0.977 50 N HN 0.410 nan 8.380 nan 0.000 0.449 51 Y N 0.119 120.358 120.300 -0.102 0.000 2.511 51 Y HA 0.141 4.695 4.550 0.007 0.000 0.279 51 Y C 1.109 177.094 175.900 0.142 0.000 1.157 51 Y CA -0.337 57.838 58.100 0.125 0.000 1.300 51 Y CB 0.598 39.192 38.460 0.223 0.000 1.052 51 Y HN 0.069 nan 8.280 nan 0.000 0.529 52 V N -3.444 116.540 119.914 0.117 0.000 3.126 52 V HA 0.796 4.921 4.120 0.007 0.000 0.314 52 V C -0.551 175.511 176.094 -0.054 0.000 1.138 52 V CA -0.631 61.655 62.300 -0.023 0.000 1.034 52 V CB 1.903 33.672 31.823 -0.089 0.000 1.075 52 V HN -0.193 nan 8.190 nan 0.000 0.442 53 T N 1.423 115.934 114.554 -0.071 0.000 2.900 53 T HA 0.687 5.041 4.350 0.007 0.000 0.303 53 T C -3.077 171.616 174.700 -0.012 0.000 1.142 53 T CA -1.387 60.688 62.100 -0.042 0.000 1.007 53 T CB 2.131 70.969 68.868 -0.051 0.000 1.156 53 T HN 0.803 nan 8.240 nan 0.000 0.490 54 P HA 0.171 nan 4.420 nan 0.000 0.269 54 P C -0.421 176.906 177.300 0.045 0.000 1.215 54 P CA -0.491 62.644 63.100 0.059 0.000 0.780 54 P CB 0.250 31.989 31.700 0.066 0.000 0.898 55 V N 0.354 120.318 119.914 0.085 0.000 2.655 55 V HA 0.139 4.264 4.120 0.007 0.000 0.300 55 V C 0.545 176.683 176.094 0.074 0.000 1.044 55 V CA -0.459 61.910 62.300 0.116 0.000 1.095 55 V CB -0.216 31.737 31.823 0.216 0.000 0.952 55 V HN 0.350 nan 8.190 nan 0.000 0.485 56 N N 0.000 118.736 118.700 0.061 0.000 0.000 56 N HA 0.000 4.745 4.740 0.007 0.000 0.000 56 N CA 0.000 53.072 53.050 0.036 0.000 0.000 56 N CB 0.000 38.501 38.487 0.023 0.000 0.000 56 N HN 0.000 nan 8.380 nan 0.000 0.000