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 2wro_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 2.289 122.787 120.500 -0.004 0.000 3.923 6 R HA -0.253 4.087 4.340 -0.000 0.000 0.400 6 R C 1.005 177.303 176.300 -0.004 0.000 0.241 6 R CA 1.862 57.960 56.100 -0.004 0.000 1.284 6 R CB -0.906 29.392 30.300 -0.003 0.000 1.006 6 R HN 0.571 nan 8.270 nan 0.000 0.559 7 I N 2.086 122.654 120.570 -0.003 0.000 3.369 7 I HA -0.139 4.031 4.170 -0.000 0.000 0.288 7 I C 2.249 178.364 176.117 -0.003 0.000 1.321 7 I CA 0.781 62.080 61.300 -0.003 0.000 1.358 7 I CB -0.326 37.672 38.000 -0.002 0.000 1.038 7 I HN 0.321 nan 8.210 nan 0.000 0.516 8 K N 1.374 121.772 120.400 -0.003 0.000 2.098 8 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 8 K C 0.573 177.170 176.600 -0.004 0.000 1.051 8 K CA 0.540 56.825 56.287 -0.003 0.000 0.957 8 K CB 0.223 32.721 32.500 -0.003 0.000 0.738 8 K HN 0.047 nan 8.250 nan 0.000 0.447 9 L N 1.575 122.795 121.223 -0.005 0.000 1.827 9 L HA -0.165 4.175 4.340 -0.000 0.000 0.479 9 L C -1.426 175.440 176.870 -0.006 0.000 1.002 9 L CA 0.034 54.870 54.840 -0.005 0.000 1.221 9 L CB -0.546 41.510 42.059 -0.005 0.000 1.417 9 L HN 0.047 nan 8.230 nan 0.000 0.749 10 L N 5.798 127.016 121.223 -0.007 0.000 2.360 10 L HA 0.432 4.772 4.340 -0.000 0.000 0.276 10 L C 0.413 177.278 176.870 -0.009 0.000 1.121 10 L CA 0.025 54.860 54.840 -0.009 0.000 0.845 10 L CB 0.957 43.010 42.059 -0.010 0.000 1.143 10 L HN 0.477 nan 8.230 nan 0.000 0.452 11 L N 3.133 124.350 121.223 -0.010 0.000 2.388 11 L HA 0.588 4.928 4.340 -0.000 0.000 0.264 11 L C -0.741 176.125 176.870 -0.007 0.000 0.998 11 L CA -0.408 54.427 54.840 -0.008 0.000 0.817 11 L CB 2.569 44.622 42.059 -0.011 0.000 1.338 11 L HN 0.603 nan 8.230 nan 0.000 0.414 12 E N 1.817 122.020 120.200 0.005 0.000 2.299 12 E HA 0.617 4.967 4.350 -0.000 0.000 0.265 12 E C -0.933 175.680 176.600 0.021 0.000 0.911 12 E CA -0.280 56.140 56.400 0.033 0.000 0.789 12 E CB 1.867 31.612 29.700 0.075 0.000 1.246 12 E HN 0.564 nan 8.360 nan 0.000 0.427 13 C N 0.100 119.409 119.300 0.016 0.000 2.505 13 C HA 0.881 5.341 4.460 -0.000 0.000 0.358 13 C C 0.086 174.902 174.990 -0.291 0.000 1.226 13 C CA -0.624 58.336 59.018 -0.098 0.000 1.900 13 C CB 1.686 29.370 27.740 -0.092 0.000 2.306 13 C HN 0.744 nan 8.230 nan 0.000 0.512 14 T N -0.673 113.583 114.554 -0.497 0.000 2.900 14 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 14 T C -0.394 173.667 174.700 -1.065 0.000 1.044 14 T CA -0.232 61.468 62.100 -0.666 0.000 0.995 14 T CB 1.406 70.074 68.868 -0.334 0.000 1.072 14 T HN 0.818 nan 8.240 nan 0.000 0.473 15 E N 2.646 122.361 120.200 -0.809 0.000 2.351 15 E HA 0.158 4.508 4.350 -0.000 0.000 0.236 15 E C 0.771 177.290 176.600 -0.135 0.000 1.341 15 E CA -0.310 55.860 56.400 -0.383 0.000 1.579 15 E CB -1.282 28.358 29.700 -0.100 0.000 1.393 15 E HN 0.884 nan 8.360 nan 0.000 0.438 16 C N 1.294 120.510 119.300 -0.140 0.000 2.680 16 C HA -0.182 4.278 4.460 -0.000 0.000 0.171 16 C C 0.196 175.153 174.990 -0.055 0.000 1.523 16 C CA 0.024 59.002 59.018 -0.067 0.000 2.146 16 C CB -1.471 26.262 27.740 -0.013 0.000 1.453 16 C HN 0.453 nan 8.230 nan 0.000 0.328 17 K N 0.550 120.907 120.400 -0.072 0.000 2.010 17 K HA 0.024 4.344 4.320 -0.000 0.000 0.073 17 K C 0.317 176.882 176.600 -0.059 0.000 1.320 17 K CA 0.816 57.071 56.287 -0.054 0.000 0.420 17 K CB -0.938 31.532 32.500 -0.051 0.000 3.355 17 K HN 1.099 nan 8.250 nan 0.000 0.667 18 R N -1.994 118.457 120.500 -0.082 0.000 3.828 18 R HA 0.045 4.385 4.340 -0.000 0.000 0.241 18 R C 0.359 176.562 176.300 -0.161 0.000 0.816 18 R CA -0.400 55.648 56.100 -0.086 0.000 0.726 18 R CB -0.085 30.181 30.300 -0.057 0.000 1.642 18 R HN 0.008 nan 8.270 nan 0.000 0.440 19 R N 1.433 121.832 120.500 -0.168 0.000 2.088 19 R HA 0.170 4.510 4.340 -0.000 0.000 0.195 19 R C 0.203 176.056 176.300 -0.745 0.000 1.137 19 R CA 0.439 56.338 56.100 -0.335 0.000 1.057 19 R CB -0.867 29.386 30.300 -0.077 0.000 0.748 19 R HN 0.722 nan 8.270 nan 0.000 0.511 20 N N -0.858 117.415 118.700 -0.712 0.000 4.537 20 N HA -0.219 4.521 4.740 -0.000 0.000 0.338 20 N C -1.615 173.203 175.510 -1.154 0.000 1.583 20 N CA 1.356 54.082 53.050 -0.540 0.000 3.021 20 N CB -0.112 38.306 38.487 -0.117 0.000 0.364 20 N HN 0.467 nan 8.380 nan 0.000 0.867 21 Y N -1.133 119.239 120.300 0.120 0.000 2.655 21 Y HA 0.680 5.230 4.550 -0.000 0.000 0.336 21 Y C 0.726 176.673 175.900 0.079 0.000 1.154 21 Y CA -0.016 58.112 58.100 0.047 0.000 1.055 21 Y CB 1.243 39.710 38.460 0.012 0.000 1.295 21 Y HN 0.596 nan 8.280 nan 0.000 0.465 22 A N -0.736 122.119 122.820 0.058 0.000 1.827 22 A HA 0.350 4.670 4.320 -0.000 0.000 0.196 22 A C 0.295 177.836 177.584 -0.070 0.000 1.833 22 A CA 0.437 52.380 52.037 -0.156 0.000 1.363 22 A CB -0.669 17.711 19.000 -1.033 0.000 1.439 22 A HN 1.447 nan 8.150 nan 0.000 0.391 23 T N 0.652 115.177 114.554 -0.047 0.000 1.137 23 T HA -0.073 4.277 4.350 -0.000 0.000 0.704 23 T C -0.385 174.294 174.700 -0.035 0.000 0.977 23 T CA 1.274 63.361 62.100 -0.023 0.000 3.728 23 T CB -1.289 67.580 68.868 0.002 0.000 2.113 23 T HN 0.743 nan 8.240 nan 0.000 0.377 24 E N 2.636 122.813 120.200 -0.039 0.000 2.419 24 E HA 0.689 5.039 4.350 -0.000 0.000 0.222 24 E C 0.065 176.653 176.600 -0.019 0.000 0.826 24 E CA -1.125 55.258 56.400 -0.028 0.000 0.903 24 E CB 1.015 30.693 29.700 -0.036 0.000 1.838 24 E HN 0.908 nan 8.360 nan 0.000 0.403 25 K N -0.216 120.175 120.400 -0.014 0.000 2.346 25 K HA 0.603 4.923 4.320 -0.000 0.000 0.238 25 K C -0.336 176.259 176.600 -0.009 0.000 1.039 25 K CA -0.496 55.785 56.287 -0.010 0.000 0.861 25 K CB 1.630 34.126 32.500 -0.007 0.000 1.278 25 K HN 0.169 nan 8.250 nan 0.000 0.460 26 N N -0.265 118.432 118.700 -0.006 0.000 2.683 26 N HA 0.237 4.977 4.740 -0.000 0.000 0.135 26 N C -1.157 174.352 175.510 -0.003 0.000 1.546 26 N CA -0.485 52.562 53.050 -0.005 0.000 1.140 26 N CB 0.192 38.676 38.487 -0.005 0.000 1.077 26 N HN 0.625 nan 8.380 nan 0.000 0.390 27 K N 0.311 120.709 120.400 -0.003 0.000 1.724 27 K HA 0.067 4.387 4.320 -0.000 0.000 0.153 27 K C 0.080 176.679 176.600 -0.002 0.000 1.284 27 K CA 0.144 56.430 56.287 -0.002 0.000 0.318 27 K CB -1.295 31.204 32.500 -0.002 0.000 3.123 27 K HN 0.396 nan 8.250 nan 0.000 0.634 28 R N 0.764 121.262 120.500 -0.002 0.000 2.902 28 R HA -0.409 3.931 4.340 -0.000 0.000 0.482 28 R C 1.137 177.436 176.300 -0.001 0.000 0.689 28 R CA 2.660 58.759 56.100 -0.002 0.000 0.717 28 R CB -0.769 29.529 30.300 -0.002 0.000 0.616 28 R HN 0.579 nan 8.270 nan 0.000 0.322 29 N N -0.163 118.536 118.700 -0.001 0.000 2.100 29 N HA -0.152 4.588 4.740 -0.000 0.000 0.199 29 N C 0.153 175.663 175.510 -0.000 0.000 1.017 29 N CA 2.011 55.060 53.050 -0.001 0.000 0.890 29 N CB -1.125 37.361 38.487 -0.001 0.000 1.080 29 N HN 0.484 nan 8.380 nan 0.000 0.525 30 T N 3.897 118.451 114.554 -0.001 0.000 2.596 30 T HA -0.022 4.328 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 -0.495 61.605 62.100 -0.000 0.000 1.215 30 T CB -0.101 68.767 68.868 -0.000 0.000 1.011 30 T HN 0.167 nan 8.240 nan 0.000 0.498 31 P HA -0.198 nan 4.420 nan 0.000 0.169 31 P C -0.008 177.293 177.300 0.001 0.000 0.878 31 P CA 0.940 64.040 63.100 0.001 0.000 0.999 31 P CB -0.146 31.555 31.700 0.001 0.000 1.234 32 N N 1.744 120.444 118.700 0.001 0.000 3.387 32 N HA 0.501 5.241 4.740 -0.000 0.000 0.294 32 N C -1.722 173.788 175.510 0.000 0.000 1.519 32 N CA -0.623 52.428 53.050 0.000 0.000 0.875 32 N CB 1.109 39.596 38.487 -0.000 0.000 1.657 32 N HN -0.031 nan 8.380 nan 0.000 0.527 33 K N 0.828 121.228 120.400 -0.000 0.000 4.435 33 K HA -0.054 4.266 4.320 -0.000 0.000 0.834 33 K C -1.042 175.558 176.600 0.000 0.000 2.125 33 K CA 0.579 56.865 56.287 -0.001 0.000 1.620 33 K CB -1.304 31.195 32.500 -0.001 0.000 3.112 33 K HN 0.819 nan 8.250 nan 0.000 0.129 34 L N -1.092 120.130 121.223 -0.000 0.000 4.253 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.389 34 L C 0.460 177.331 176.870 0.002 0.000 1.092 34 L CA 0.780 55.620 54.840 0.000 0.000 1.053 34 L CB -1.163 40.897 42.059 0.001 0.000 2.114 34 L HN 0.796 nan 8.230 nan 0.000 0.607 35 E N 2.200 122.400 120.200 0.001 0.000 2.868 35 E HA 0.268 4.618 4.350 -0.000 0.000 0.246 35 E C -0.439 176.165 176.600 0.008 0.000 0.962 35 E CA 0.754 57.156 56.400 0.003 0.000 0.955 35 E CB 0.479 30.178 29.700 -0.001 0.000 0.903 35 E HN 0.347 nan 8.360 nan 0.000 0.524 36 L N 4.341 125.572 121.223 0.014 0.000 2.445 36 L HA 0.788 5.128 4.340 -0.000 0.000 0.262 36 L C -1.230 175.658 176.870 0.031 0.000 0.974 36 L CA -0.874 53.980 54.840 0.023 0.000 0.822 36 L CB 1.489 43.560 42.059 0.019 0.000 1.339 36 L HN 0.649 nan 8.230 nan 0.000 0.409 37 R N 2.189 122.717 120.500 0.048 0.000 3.062 37 R HA 0.261 4.601 4.340 -0.000 0.000 0.279 37 R C -1.781 174.558 176.300 0.067 0.000 1.003 37 R CA -0.788 55.342 56.100 0.049 0.000 0.872 37 R CB 1.155 31.479 30.300 0.041 0.000 1.280 37 R HN 0.589 nan 8.270 nan 0.000 0.516 38 K N 1.903 122.333 120.400 0.050 0.000 2.383 38 K HA 0.206 4.526 4.320 -0.000 0.000 0.286 38 K C -1.024 175.607 176.600 0.051 0.000 1.051 38 K CA 0.221 56.530 56.287 0.035 0.000 0.974 38 K CB 0.496 33.007 32.500 0.017 0.000 0.968 38 K HN 0.419 nan 8.250 nan 0.000 0.475 39 Y N 2.014 122.175 120.300 -0.231 0.000 2.477 39 Y HA 0.204 4.754 4.550 -0.000 0.000 0.347 39 Y C -0.895 174.812 175.900 -0.323 0.000 0.981 39 Y CA -1.405 56.492 58.100 -0.338 0.000 1.033 39 Y CB 1.342 39.423 38.460 -0.632 0.000 1.245 39 Y HN 0.658 nan 8.280 nan 0.000 0.455 40 C N 9.683 128.630 119.300 -0.589 0.000 2.192 40 C HA 0.573 5.033 4.460 -0.000 0.000 0.337 40 C C -2.259 172.513 174.990 -0.362 0.000 1.103 40 C CA -2.130 56.671 59.018 -0.362 0.000 1.581 40 C CB -1.352 26.235 27.740 -0.255 0.000 2.070 40 C HN 0.677 nan 8.230 nan 0.000 0.485 41 P HA 0.074 nan 4.420 nan 0.000 0.271 41 P C 0.444 177.914 177.300 0.284 0.000 1.244 41 P CA -0.091 63.084 63.100 0.125 0.000 0.793 41 P CB 0.436 32.249 31.700 0.187 0.000 0.984 42 W N -0.004 121.326 121.300 0.050 0.000 2.735 42 W HA 0.054 4.714 4.660 -0.000 0.000 0.264 42 W C 0.735 177.287 176.519 0.055 0.000 1.233 42 W CA -0.200 57.173 57.345 0.046 0.000 1.408 42 W CB 0.177 29.678 29.460 0.067 0.000 1.038 42 W HN 0.122 nan 8.180 nan 0.000 0.603 43 C N 3.124 122.550 119.300 0.210 0.000 2.609 43 C HA 0.102 4.562 4.460 -0.000 0.000 0.445 43 C C 0.589 175.612 174.990 0.054 0.000 1.296 43 C CA 0.650 59.713 59.018 0.074 0.000 1.491 43 C CB -2.953 24.838 27.740 0.086 0.000 1.669 43 C HN 0.310 nan 8.230 nan 0.000 0.600 44 R N 1.023 121.534 120.500 0.018 0.000 1.955 44 R HA -0.124 4.216 4.340 -0.000 0.000 0.380 44 R C -0.226 176.203 176.300 0.216 0.000 1.164 44 R CA 0.357 56.492 56.100 0.059 0.000 0.888 44 R CB -0.565 29.772 30.300 0.062 0.000 2.758 44 R HN 0.562 nan 8.270 nan 0.000 0.488 45 K N 5.720 126.234 120.400 0.190 0.000 2.472 45 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 45 K C 0.378 177.166 176.600 0.314 0.000 1.028 45 K CA 1.060 57.461 56.287 0.189 0.000 1.045 45 K CB 0.215 32.790 32.500 0.124 0.000 0.902 45 K HN 1.006 nan 8.250 nan 0.000 0.478 46 H N -0.729 118.350 119.070 0.015 0.000 6.124 46 H HA -0.019 4.537 4.556 -0.000 0.000 0.831 46 H C -1.428 173.916 175.328 0.026 0.000 1.878 46 H CA 0.005 56.060 56.048 0.011 0.000 1.380 46 H CB -1.573 28.194 29.762 0.009 0.000 4.596 46 H HN 0.709 nan 8.280 nan 0.000 0.676 47 T N -1.483 113.001 114.554 -0.118 0.000 2.841 47 T HA 0.648 4.998 4.350 -0.000 0.000 0.296 47 T C 0.980 175.685 174.700 0.009 0.000 1.166 47 T CA -0.085 61.970 62.100 -0.075 0.000 1.007 47 T CB 2.534 71.350 68.868 -0.088 0.000 1.253 47 T HN 0.382 nan 8.240 nan 0.000 0.511 48 V N -0.765 119.189 119.914 0.067 0.000 3.966 48 V HA 0.696 4.816 4.120 -0.000 0.000 0.135 48 V C -0.087 176.165 176.094 0.263 0.000 1.181 48 V CA 0.234 62.588 62.300 0.091 0.000 1.361 48 V CB -1.070 30.797 31.823 0.073 0.000 1.132 48 V HN 1.184 nan 8.190 nan 0.000 0.390 49 H N -1.734 117.345 119.070 0.014 0.000 2.898 49 H HA 0.608 5.164 4.556 -0.000 0.000 0.259 49 H C -0.607 174.702 175.328 -0.031 0.000 1.324 49 H CA -0.598 55.441 56.048 -0.015 0.000 1.474 49 H CB 0.659 30.411 29.762 -0.016 0.000 1.873 49 H HN 0.646 nan 8.280 nan 0.000 0.482 50 R N 0.480 120.985 120.500 0.007 0.000 3.378 50 R HA 0.522 4.862 4.340 -0.000 0.000 0.224 50 R C -0.171 176.111 176.300 -0.030 0.000 1.689 50 R CA -0.835 55.256 56.100 -0.015 0.000 0.985 50 R CB 0.740 31.018 30.300 -0.036 0.000 1.957 50 R HN 0.631 nan 8.270 nan 0.000 0.541 51 E N -0.153 120.032 120.200 -0.026 0.000 2.446 51 E HA 0.623 4.973 4.350 -0.000 0.000 0.251 51 E C -0.869 175.719 176.600 -0.020 0.000 1.087 51 E CA -0.894 55.495 56.400 -0.020 0.000 0.937 51 E CB 1.763 31.456 29.700 -0.011 0.000 1.254 51 E HN 0.083 nan 8.360 nan 0.000 0.479 52 V N -0.093 119.817 119.914 -0.006 0.000 3.252 52 V HA 0.070 4.190 4.120 -0.000 0.000 0.294 52 V C -0.366 175.732 176.094 0.008 0.000 1.661 52 V CA -0.664 61.639 62.300 0.005 0.000 1.030 52 V CB 1.849 33.687 31.823 0.025 0.000 1.131 52 V HN 0.789 nan 8.190 nan 0.000 0.480 53 K N 1.180 121.588 120.400 0.012 0.000 2.323 53 K HA 0.384 4.704 4.320 -0.000 0.000 0.232 53 K C 1.125 177.726 176.600 0.002 0.000 1.068 53 K CA 1.131 57.421 56.287 0.005 0.000 0.892 53 K CB -0.043 32.459 32.500 0.003 0.000 1.207 53 K HN 0.826 nan 8.250 nan 0.000 0.456 54 I N 0.000 120.571 120.570 0.001 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 -0.015 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