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 2wrr_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.092 176.094 -0.004 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 6 R N 2.294 122.792 120.500 -0.004 0.000 3.923 6 R HA -0.253 4.087 4.340 0.000 0.000 0.400 6 R C 1.003 177.301 176.300 -0.004 0.000 0.241 6 R CA 1.856 57.953 56.100 -0.004 0.000 1.284 6 R CB -0.900 29.398 30.300 -0.003 0.000 1.006 6 R HN 0.571 nan 8.270 nan 0.000 0.559 7 I N 2.107 122.675 120.570 -0.003 0.000 3.369 7 I HA -0.142 4.028 4.170 0.000 0.000 0.288 7 I C 2.255 178.370 176.117 -0.003 0.000 1.321 7 I CA 0.775 62.074 61.300 -0.003 0.000 1.358 7 I CB -0.334 37.664 38.000 -0.002 0.000 1.038 7 I HN 0.321 nan 8.210 nan 0.000 0.516 8 K N 1.416 121.814 120.400 -0.003 0.000 2.076 8 K HA 0.050 4.370 4.320 0.000 0.000 0.204 8 K C 0.589 177.187 176.600 -0.004 0.000 1.051 8 K CA 0.577 56.862 56.287 -0.003 0.000 0.949 8 K CB 0.197 32.695 32.500 -0.003 0.000 0.726 8 K HN 0.056 nan 8.250 nan 0.000 0.443 9 L N 1.621 122.841 121.223 -0.005 0.000 2.344 9 L HA -0.164 4.176 4.340 0.000 0.000 0.542 9 L C -1.415 175.452 176.870 -0.006 0.000 1.001 9 L CA 0.018 54.855 54.840 -0.005 0.000 1.242 9 L CB -0.589 41.468 42.059 -0.005 0.000 1.749 9 L HN 0.046 nan 8.230 nan 0.000 0.902 10 L N 5.761 126.980 121.223 -0.007 0.000 2.360 10 L HA 0.399 4.739 4.340 0.000 0.000 0.276 10 L C 0.438 177.303 176.870 -0.008 0.000 1.121 10 L CA 0.103 54.937 54.840 -0.009 0.000 0.845 10 L CB 0.911 42.964 42.059 -0.010 0.000 1.143 10 L HN 0.475 nan 8.230 nan 0.000 0.452 11 L N 3.169 124.386 121.223 -0.009 0.000 2.388 11 L HA 0.582 4.922 4.340 0.000 0.000 0.264 11 L C -0.715 176.151 176.870 -0.007 0.000 0.998 11 L CA -0.420 54.415 54.840 -0.008 0.000 0.817 11 L CB 2.551 44.604 42.059 -0.011 0.000 1.338 11 L HN 0.607 nan 8.230 nan 0.000 0.414 12 E N 1.808 122.011 120.200 0.006 0.000 2.299 12 E HA 0.610 4.960 4.350 0.000 0.000 0.265 12 E C -0.948 175.664 176.600 0.021 0.000 0.911 12 E CA -0.282 56.139 56.400 0.034 0.000 0.789 12 E CB 1.897 31.643 29.700 0.076 0.000 1.246 12 E HN 0.554 nan 8.360 nan 0.000 0.427 13 C N 0.135 119.443 119.300 0.015 0.000 2.505 13 C HA 0.874 5.334 4.460 0.000 0.000 0.358 13 C C 0.073 174.894 174.990 -0.281 0.000 1.226 13 C CA -0.603 58.357 59.018 -0.097 0.000 1.900 13 C CB 1.716 29.400 27.740 -0.093 0.000 2.306 13 C HN 0.742 nan 8.230 nan 0.000 0.512 14 T N -0.625 113.639 114.554 -0.482 0.000 2.893 14 T HA 0.311 4.661 4.350 0.000 0.000 0.293 14 T C -0.352 173.707 174.700 -1.070 0.000 1.027 14 T CA -0.231 61.474 62.100 -0.658 0.000 0.988 14 T CB 1.365 70.034 68.868 -0.332 0.000 1.043 14 T HN 0.814 nan 8.240 nan 0.000 0.461 15 E N 2.702 122.406 120.200 -0.827 0.000 2.424 15 E HA 0.149 4.499 4.350 0.000 0.000 0.237 15 E C 0.761 177.279 176.600 -0.135 0.000 1.381 15 E CA -0.313 55.858 56.400 -0.383 0.000 1.587 15 E CB -1.287 28.355 29.700 -0.097 0.000 1.398 15 E HN 0.885 nan 8.360 nan 0.000 0.439 16 C N 1.298 120.513 119.300 -0.141 0.000 2.680 16 C HA -0.181 4.279 4.460 0.000 0.000 0.171 16 C C 0.189 175.146 174.990 -0.055 0.000 1.523 16 C CA 0.007 58.984 59.018 -0.068 0.000 2.146 16 C CB -1.460 26.272 27.740 -0.013 0.000 1.453 16 C HN 0.451 nan 8.230 nan 0.000 0.328 17 K N 0.613 120.970 120.400 -0.072 0.000 2.010 17 K HA 0.021 4.341 4.320 0.000 0.000 0.073 17 K C 0.327 176.892 176.600 -0.059 0.000 1.320 17 K CA 0.811 57.066 56.287 -0.054 0.000 0.420 17 K CB -0.944 31.525 32.500 -0.051 0.000 3.355 17 K HN 1.095 nan 8.250 nan 0.000 0.667 18 R N -2.003 118.448 120.500 -0.082 0.000 3.828 18 R HA 0.045 4.385 4.340 0.000 0.000 0.241 18 R C 0.370 176.574 176.300 -0.159 0.000 0.816 18 R CA -0.395 55.653 56.100 -0.085 0.000 0.726 18 R CB -0.089 30.177 30.300 -0.057 0.000 1.642 18 R HN 0.010 nan 8.270 nan 0.000 0.440 19 R N 1.433 121.833 120.500 -0.166 0.000 2.027 19 R HA 0.179 4.519 4.340 0.000 0.000 0.191 19 R C 0.218 176.070 176.300 -0.746 0.000 1.221 19 R CA 0.422 56.324 56.100 -0.330 0.000 1.133 19 R CB -0.864 29.394 30.300 -0.070 0.000 0.770 19 R HN 0.716 nan 8.270 nan 0.000 0.515 20 N N -0.816 117.465 118.700 -0.699 0.000 4.537 20 N HA -0.221 4.519 4.740 0.000 0.000 0.338 20 N C -1.615 173.218 175.510 -1.128 0.000 1.583 20 N CA 1.360 54.096 53.050 -0.524 0.000 3.021 20 N CB -0.104 38.314 38.487 -0.115 0.000 0.364 20 N HN 0.464 nan 8.380 nan 0.000 0.867 21 Y N -1.157 119.218 120.300 0.125 0.000 2.670 21 Y HA 0.677 5.227 4.550 0.000 0.000 0.334 21 Y C 0.719 176.671 175.900 0.086 0.000 1.185 21 Y CA -0.025 58.107 58.100 0.052 0.000 1.053 21 Y CB 1.247 39.715 38.460 0.014 0.000 1.298 21 Y HN 0.595 nan 8.280 nan 0.000 0.459 22 A N -0.735 122.121 122.820 0.060 0.000 1.827 22 A HA 0.346 4.666 4.320 0.000 0.000 0.196 22 A C 0.300 177.842 177.584 -0.070 0.000 1.833 22 A CA 0.434 52.380 52.037 -0.152 0.000 1.363 22 A CB -0.673 17.710 19.000 -1.027 0.000 1.439 22 A HN 1.445 nan 8.150 nan 0.000 0.391 23 T N 0.676 115.203 114.554 -0.046 0.000 1.137 23 T HA -0.074 4.276 4.350 0.000 0.000 0.704 23 T C -0.373 174.306 174.700 -0.035 0.000 0.977 23 T CA 1.288 63.375 62.100 -0.022 0.000 3.728 23 T CB -1.247 67.623 68.868 0.004 0.000 2.113 23 T HN 0.739 nan 8.240 nan 0.000 0.377 24 E N 2.666 122.843 120.200 -0.039 0.000 2.419 24 E HA 0.688 5.038 4.350 0.000 0.000 0.222 24 E C 0.067 176.655 176.600 -0.020 0.000 0.826 24 E CA -1.125 55.258 56.400 -0.028 0.000 0.903 24 E CB 1.010 30.688 29.700 -0.036 0.000 1.838 24 E HN 0.907 nan 8.360 nan 0.000 0.403 25 K N -0.246 120.145 120.400 -0.014 0.000 2.346 25 K HA 0.606 4.926 4.320 0.000 0.000 0.238 25 K C -0.322 176.272 176.600 -0.009 0.000 1.039 25 K CA -0.495 55.785 56.287 -0.010 0.000 0.861 25 K CB 1.591 34.086 32.500 -0.007 0.000 1.278 25 K HN 0.171 nan 8.250 nan 0.000 0.460 26 N N -0.365 118.331 118.700 -0.007 0.000 2.719 26 N HA 0.234 4.974 4.740 0.000 0.000 0.133 26 N C -1.158 174.350 175.510 -0.003 0.000 1.637 26 N CA -0.480 52.567 53.050 -0.005 0.000 1.184 26 N CB 0.202 38.686 38.487 -0.005 0.000 0.995 26 N HN 0.621 nan 8.380 nan 0.000 0.423 27 K N 0.316 120.714 120.400 -0.003 0.000 1.724 27 K HA 0.071 4.391 4.320 0.000 0.000 0.153 27 K C 0.095 176.694 176.600 -0.002 0.000 1.284 27 K CA 0.157 56.442 56.287 -0.002 0.000 0.318 27 K CB -1.294 31.205 32.500 -0.002 0.000 3.123 27 K HN 0.392 nan 8.250 nan 0.000 0.634 28 R N 0.748 121.247 120.500 -0.002 0.000 2.902 28 R HA -0.410 3.930 4.340 0.000 0.000 0.482 28 R C 1.142 177.441 176.300 -0.001 0.000 0.689 28 R CA 2.676 58.775 56.100 -0.002 0.000 0.717 28 R CB -0.785 29.513 30.300 -0.002 0.000 0.616 28 R HN 0.573 nan 8.270 nan 0.000 0.322 29 N N -0.155 118.544 118.700 -0.001 0.000 2.055 29 N HA -0.149 4.591 4.740 0.000 0.000 0.200 29 N C 0.147 175.657 175.510 -0.001 0.000 1.037 29 N CA 1.996 55.045 53.050 -0.001 0.000 0.881 29 N CB -1.103 37.383 38.487 -0.001 0.000 1.075 29 N HN 0.479 nan 8.380 nan 0.000 0.470 30 T N 3.884 118.438 114.554 -0.001 0.000 2.596 30 T HA -0.025 4.325 4.350 0.000 0.000 0.252 30 T C -2.380 172.320 174.700 -0.000 0.000 1.033 30 T CA -0.490 61.610 62.100 -0.000 0.000 1.215 30 T CB -0.118 68.750 68.868 -0.000 0.000 1.011 30 T HN 0.169 nan 8.240 nan 0.000 0.498 31 P HA -0.199 nan 4.420 nan 0.000 0.155 31 P C -0.015 177.286 177.300 0.001 0.000 0.868 31 P CA 0.938 64.038 63.100 0.001 0.000 0.997 31 P CB -0.154 31.547 31.700 0.001 0.000 1.332 32 N N 1.738 120.438 118.700 0.000 0.000 3.387 32 N HA 0.512 5.252 4.740 0.000 0.000 0.294 32 N C -1.728 173.782 175.510 -0.000 0.000 1.519 32 N CA -0.626 52.424 53.050 0.000 0.000 0.875 32 N CB 1.126 39.612 38.487 -0.001 0.000 1.657 32 N HN -0.032 nan 8.380 nan 0.000 0.527 33 K N 0.849 121.248 120.400 -0.001 0.000 4.435 33 K HA -0.049 4.271 4.320 0.000 0.000 0.834 33 K C -1.030 175.570 176.600 -0.000 0.000 2.125 33 K CA 0.560 56.846 56.287 -0.001 0.000 1.620 33 K CB -1.315 31.185 32.500 -0.001 0.000 3.112 33 K HN 0.822 nan 8.250 nan 0.000 0.129 34 L N -1.121 120.102 121.223 -0.001 0.000 4.401 34 L HA -0.167 4.173 4.340 0.000 0.000 0.391 34 L C 0.475 177.346 176.870 0.002 0.000 1.037 34 L CA 0.793 55.633 54.840 0.000 0.000 1.209 34 L CB -1.171 40.889 42.059 0.001 0.000 2.071 34 L HN 0.801 nan 8.230 nan 0.000 0.587 35 E N 2.177 122.377 120.200 0.001 0.000 2.820 35 E HA 0.254 4.604 4.350 0.000 0.000 0.251 35 E C -0.435 176.169 176.600 0.007 0.000 0.944 35 E CA 0.818 57.220 56.400 0.002 0.000 0.955 35 E CB 0.468 30.166 29.700 -0.002 0.000 0.904 35 E HN 0.344 nan 8.360 nan 0.000 0.513 36 L N 4.274 125.505 121.223 0.013 0.000 2.472 36 L HA 0.787 5.127 4.340 0.000 0.000 0.260 36 L C -1.247 175.641 176.870 0.030 0.000 0.963 36 L CA -0.876 53.977 54.840 0.022 0.000 0.829 36 L CB 1.507 43.577 42.059 0.018 0.000 1.348 36 L HN 0.655 nan 8.230 nan 0.000 0.408 37 R N 2.170 122.698 120.500 0.047 0.000 3.062 37 R HA 0.262 4.602 4.340 0.000 0.000 0.279 37 R C -1.785 174.553 176.300 0.065 0.000 1.003 37 R CA -0.785 55.344 56.100 0.048 0.000 0.872 37 R CB 1.160 31.484 30.300 0.039 0.000 1.280 37 R HN 0.592 nan 8.270 nan 0.000 0.516 38 K N 1.912 122.341 120.400 0.049 0.000 2.383 38 K HA 0.205 4.525 4.320 0.000 0.000 0.286 38 K C -1.025 175.606 176.600 0.053 0.000 1.051 38 K CA 0.227 56.535 56.287 0.035 0.000 0.974 38 K CB 0.494 33.005 32.500 0.018 0.000 0.968 38 K HN 0.418 nan 8.250 nan 0.000 0.475 39 Y N 2.021 122.181 120.300 -0.233 0.000 2.442 39 Y HA 0.201 4.751 4.550 0.000 0.000 0.344 39 Y C -0.879 174.828 175.900 -0.323 0.000 0.976 39 Y CA -1.415 56.482 58.100 -0.339 0.000 1.040 39 Y CB 1.337 39.418 38.460 -0.632 0.000 1.228 39 Y HN 0.662 nan 8.280 nan 0.000 0.451 40 C N 9.688 128.642 119.300 -0.576 0.000 2.192 40 C HA 0.572 5.032 4.460 0.000 0.000 0.337 40 C C -2.257 172.518 174.990 -0.358 0.000 1.103 40 C CA -2.141 56.662 59.018 -0.358 0.000 1.581 40 C CB -1.394 26.192 27.740 -0.256 0.000 2.070 40 C HN 0.676 nan 8.230 nan 0.000 0.485 41 P HA 0.065 nan 4.420 nan 0.000 0.271 41 P C 0.449 177.916 177.300 0.279 0.000 1.244 41 P CA -0.076 63.097 63.100 0.121 0.000 0.793 41 P CB 0.429 32.239 31.700 0.184 0.000 0.984 42 W N -0.004 121.325 121.300 0.047 0.000 2.735 42 W HA 0.057 4.717 4.660 0.000 0.000 0.264 42 W C 0.715 177.267 176.519 0.054 0.000 1.233 42 W CA -0.205 57.167 57.345 0.044 0.000 1.408 42 W CB 0.183 29.682 29.460 0.065 0.000 1.038 42 W HN 0.121 nan 8.180 nan 0.000 0.603 43 C N 3.161 122.587 119.300 0.210 0.000 2.609 43 C HA 0.105 4.565 4.460 0.000 0.000 0.445 43 C C 0.593 175.617 174.990 0.057 0.000 1.296 43 C CA 0.642 59.706 59.018 0.077 0.000 1.491 43 C CB -2.963 24.829 27.740 0.087 0.000 1.669 43 C HN 0.309 nan 8.230 nan 0.000 0.600 44 R N 1.055 121.567 120.500 0.021 0.000 1.955 44 R HA -0.125 4.215 4.340 0.000 0.000 0.380 44 R C -0.225 176.203 176.300 0.213 0.000 1.164 44 R CA 0.365 56.500 56.100 0.059 0.000 0.888 44 R CB -0.537 29.800 30.300 0.061 0.000 2.758 44 R HN 0.564 nan 8.270 nan 0.000 0.488 45 K N 5.767 126.280 120.400 0.188 0.000 2.472 45 K HA 0.053 4.373 4.320 0.000 0.000 0.280 45 K C 0.366 177.154 176.600 0.313 0.000 1.028 45 K CA 1.053 57.453 56.287 0.188 0.000 1.045 45 K CB 0.216 32.790 32.500 0.124 0.000 0.902 45 K HN 1.009 nan 8.250 nan 0.000 0.478 46 H N -0.718 118.361 119.070 0.015 0.000 6.124 46 H HA -0.018 4.538 4.556 0.000 0.000 0.831 46 H C -1.435 173.909 175.328 0.027 0.000 1.878 46 H CA 0.002 56.057 56.048 0.011 0.000 1.380 46 H CB -1.577 28.190 29.762 0.009 0.000 4.596 46 H HN 0.712 nan 8.280 nan 0.000 0.676 47 T N -1.500 112.984 114.554 -0.117 0.000 2.841 47 T HA 0.646 4.996 4.350 0.000 0.000 0.296 47 T C 0.968 175.673 174.700 0.008 0.000 1.166 47 T CA -0.085 61.970 62.100 -0.075 0.000 1.007 47 T CB 2.538 71.354 68.868 -0.087 0.000 1.253 47 T HN 0.386 nan 8.240 nan 0.000 0.511 48 V N -0.755 119.199 119.914 0.067 0.000 3.966 48 V HA 0.700 4.820 4.120 0.000 0.000 0.135 48 V C -0.081 176.171 176.094 0.264 0.000 1.181 48 V CA 0.239 62.593 62.300 0.090 0.000 1.361 48 V CB -1.075 30.792 31.823 0.073 0.000 1.132 48 V HN 1.188 nan 8.190 nan 0.000 0.390 49 H N -1.730 117.348 119.070 0.013 0.000 2.898 49 H HA 0.606 5.162 4.556 0.000 0.000 0.259 49 H C -0.628 174.680 175.328 -0.033 0.000 1.324 49 H CA -0.599 55.439 56.048 -0.018 0.000 1.474 49 H CB 0.635 30.385 29.762 -0.020 0.000 1.873 49 H HN 0.651 nan 8.280 nan 0.000 0.482 50 R N 0.457 120.962 120.500 0.007 0.000 3.307 50 R HA 0.520 4.860 4.340 0.000 0.000 0.227 50 R C -0.138 176.143 176.300 -0.031 0.000 1.645 50 R CA -0.844 55.247 56.100 -0.016 0.000 1.015 50 R CB 0.779 31.057 30.300 -0.036 0.000 1.832 50 R HN 0.630 nan 8.270 nan 0.000 0.533 51 E N -0.143 120.041 120.200 -0.027 0.000 2.446 51 E HA 0.619 4.969 4.350 0.000 0.000 0.251 51 E C -0.831 175.757 176.600 -0.020 0.000 1.087 51 E CA -0.891 55.496 56.400 -0.020 0.000 0.937 51 E CB 1.680 31.373 29.700 -0.012 0.000 1.254 51 E HN 0.085 nan 8.360 nan 0.000 0.479 52 V N -0.199 119.711 119.914 -0.006 0.000 3.225 52 V HA 0.061 4.181 4.120 0.000 0.000 0.298 52 V C -0.384 175.715 176.094 0.008 0.000 1.674 52 V CA -0.657 61.646 62.300 0.005 0.000 1.015 52 V CB 1.825 33.663 31.823 0.025 0.000 1.104 52 V HN 0.788 nan 8.190 nan 0.000 0.482 53 K N 1.202 121.609 120.400 0.013 0.000 2.323 53 K HA 0.385 4.705 4.320 0.000 0.000 0.232 53 K C 1.129 177.731 176.600 0.002 0.000 1.068 53 K CA 1.150 57.441 56.287 0.005 0.000 0.892 53 K CB -0.068 32.434 32.500 0.003 0.000 1.207 53 K HN 0.844 nan 8.250 nan 0.000 0.456 54 I N 0.000 120.571 120.570 0.002 0.000 0.000 54 I HA 0.000 4.170 4.170 0.000 0.000 0.000 54 I CA 0.000 61.291 61.300 -0.014 0.000 0.000 54 I CB 0.000 37.981 38.000 -0.031 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000