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 2qqc_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLHAYFKLPN TVSLVAGSSE GETPLNAFDG ALLNAGIGNV NLIRIS 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.339 177.300 0.065 0.000 1.155 7 P CA 0.000 63.174 63.100 0.124 0.000 0.800 7 P CB 0.000 31.860 31.700 0.267 0.000 0.726 8 L N -0.242 121.025 121.223 0.074 0.000 2.465 8 L HA 0.021 4.361 4.340 0.000 0.000 0.224 8 L C 0.960 177.848 176.870 0.029 0.000 1.145 8 L CA 0.888 55.755 54.840 0.045 0.000 0.834 8 L CB -0.287 41.806 42.059 0.057 0.000 0.944 8 L HN 0.444 nan 8.230 nan 0.000 0.451 9 H N 0.331 119.308 119.070 -0.155 0.000 3.013 9 H HA 0.412 4.968 4.556 0.001 0.000 0.326 9 H C -0.744 174.226 175.328 -0.598 0.000 0.973 9 H CA -0.718 55.123 56.048 -0.344 0.000 1.369 9 H CB 1.527 31.050 29.762 -0.399 0.000 1.598 9 H HN 0.019 nan 8.280 nan 0.000 0.518 10 A N 5.244 127.681 122.820 -0.639 0.000 2.520 10 A HA 0.196 4.516 4.320 0.000 0.000 0.245 10 A C -1.067 176.216 177.584 -0.502 0.000 1.072 10 A CA 0.304 52.091 52.037 -0.418 0.000 0.761 10 A CB -0.371 18.479 19.000 -0.250 0.000 1.004 10 A HN 0.605 nan 8.150 nan 0.000 0.499 11 Y N 1.300 121.606 120.300 0.010 0.000 2.341 11 Y HA 0.432 4.982 4.550 -0.001 0.000 0.337 11 Y C 0.095 176.052 175.900 0.094 0.000 1.014 11 Y CA -0.676 57.474 58.100 0.084 0.000 1.111 11 Y CB 1.262 39.775 38.460 0.089 0.000 1.194 11 Y HN 0.683 nan 8.280 nan 0.000 0.462 12 F N 5.293 125.329 119.950 0.142 0.000 2.518 12 F HA 0.386 4.912 4.527 -0.002 0.000 0.359 12 F C -0.275 175.577 175.800 0.088 0.000 1.118 12 F CA -0.591 57.457 58.000 0.080 0.000 1.287 12 F CB 0.287 39.323 39.000 0.060 0.000 1.132 12 F HN 0.536 nan 8.300 nan 0.000 0.587 13 K N 6.038 125.924 120.400 -0.857 0.000 2.551 13 K HA 0.540 4.860 4.320 0.000 0.000 0.269 13 K C -1.935 174.200 176.600 -0.776 0.000 0.949 13 K CA -1.027 54.812 56.287 -0.747 0.000 0.849 13 K CB 1.600 33.934 32.500 -0.277 0.000 1.411 13 K HN 0.671 nan 8.250 nan 0.000 0.432 14 L N 1.234 122.145 121.223 -0.520 0.000 2.421 14 L HA 0.397 4.737 4.340 0.000 0.000 0.263 14 L C -1.974 174.801 176.870 -0.159 0.000 1.122 14 L CA -2.203 52.470 54.840 -0.279 0.000 0.804 14 L CB 0.450 42.413 42.059 -0.160 0.000 1.150 14 L HN 0.502 nan 8.230 nan 0.000 0.457 15 P HA 0.010 nan 4.420 nan 0.000 0.266 15 P C -0.687 176.581 177.300 -0.053 0.000 1.195 15 P CA 0.120 63.188 63.100 -0.053 0.000 0.768 15 P CB 0.326 32.011 31.700 -0.024 0.000 0.838 16 N N -0.954 117.719 118.700 -0.046 0.000 2.197 16 N HA 0.096 4.836 4.740 0.000 0.000 0.228 16 N C -0.703 174.791 175.510 -0.027 0.000 1.212 16 N CA -0.332 52.694 53.050 -0.040 0.000 0.883 16 N CB 0.066 38.525 38.487 -0.046 0.000 1.107 16 N HN 0.354 nan 8.380 nan 0.000 0.519 17 T N -2.556 111.985 114.554 -0.021 0.000 2.912 17 T HA 0.704 5.054 4.350 0.000 0.000 0.299 17 T C -1.203 173.490 174.700 -0.011 0.000 1.052 17 T CA -0.727 61.364 62.100 -0.015 0.000 0.996 17 T CB 1.878 70.738 68.868 -0.013 0.000 1.070 17 T HN -0.150 nan 8.240 nan 0.000 0.465 18 V N 2.275 122.184 119.914 -0.009 0.000 2.577 18 V HA 0.708 4.828 4.120 0.000 0.000 0.303 18 V C -0.464 175.627 176.094 -0.006 0.000 1.042 18 V CA -0.709 61.588 62.300 -0.006 0.000 0.872 18 V CB 2.214 34.034 31.823 -0.005 0.000 0.998 18 V HN 1.129 nan 8.190 nan 0.000 0.423 19 S N 5.459 121.156 115.700 -0.005 0.000 2.561 19 S HA 0.673 5.143 4.470 0.000 0.000 0.303 19 S C -0.657 173.940 174.600 -0.006 0.000 1.110 19 S CA -0.565 57.631 58.200 -0.006 0.000 1.034 19 S CB 1.380 64.575 63.200 -0.007 0.000 1.010 19 S HN 0.525 nan 8.310 nan 0.000 0.482 20 L N 3.840 125.059 121.223 -0.007 0.000 2.276 20 L HA 0.715 5.055 4.340 0.000 0.000 0.286 20 L C -0.125 176.738 176.870 -0.010 0.000 1.061 20 L CA -0.718 54.118 54.840 -0.007 0.000 0.807 20 L CB 0.945 43.001 42.059 -0.005 0.000 1.177 20 L HN 0.496 nan 8.230 nan 0.000 0.429 21 V N 0.473 120.379 119.914 -0.013 0.000 3.078 21 V HA 1.043 5.163 4.120 0.000 0.000 0.311 21 V C -0.662 175.418 176.094 -0.024 0.000 1.138 21 V CA -0.610 61.678 62.300 -0.020 0.000 1.007 21 V CB 1.872 33.680 31.823 -0.026 0.000 1.045 21 V HN 0.881 nan 8.190 nan 0.000 0.432 22 A N 0.699 123.502 122.820 -0.029 0.000 2.604 22 A HA 1.066 5.386 4.320 0.000 0.000 0.295 22 A C -0.240 177.321 177.584 -0.039 0.000 1.067 22 A CA -0.076 51.942 52.037 -0.031 0.000 0.683 22 A CB 1.545 20.533 19.000 -0.019 0.000 1.281 22 A HN 2.552 nan 8.150 nan 0.000 0.407 23 G N -0.545 108.227 108.800 -0.047 0.000 2.559 23 G HA2 0.808 4.768 3.960 0.000 0.000 0.291 23 G HA3 0.808 4.768 3.960 0.000 0.000 0.291 23 G C -0.778 174.092 174.900 -0.049 0.000 1.424 23 G CA 0.367 45.437 45.100 -0.050 0.000 0.786 23 G HN 2.112 nan 8.290 nan 0.000 0.485 24 S N -1.643 114.032 115.700 -0.041 0.000 2.607 24 S HA 0.913 5.383 4.470 0.000 0.000 0.273 24 S C -0.757 173.827 174.600 -0.027 0.000 1.148 24 S CA -0.035 58.147 58.200 -0.029 0.000 0.833 24 S CB 1.860 65.051 63.200 -0.014 0.000 1.130 24 S HN 2.198 nan 8.310 nan 0.000 0.470 25 S N 0.040 115.731 115.700 -0.016 0.000 2.586 25 S HA 0.412 4.882 4.470 0.000 0.000 0.277 25 S C -1.931 172.672 174.600 0.004 0.000 1.131 25 S CA -0.612 57.582 58.200 -0.010 0.000 0.848 25 S CB 1.368 64.555 63.200 -0.021 0.000 1.091 25 S HN 0.746 nan 8.310 nan 0.000 0.453 26 E N 0.747 120.950 120.200 0.006 0.000 2.312 26 E HA 0.674 5.024 4.350 0.000 0.000 0.259 26 E C 0.307 176.917 176.600 0.016 0.000 1.122 26 E CA -0.255 56.152 56.400 0.012 0.000 0.922 26 E CB 1.481 31.186 29.700 0.009 0.000 1.109 26 E HN 0.874 nan 8.360 nan 0.000 0.442 27 G N 0.082 108.894 108.800 0.021 0.000 2.703 27 G HA2 0.195 4.155 3.960 0.000 0.000 0.294 27 G HA3 0.195 4.155 3.960 0.000 0.000 0.294 27 G C -0.045 174.868 174.900 0.022 0.000 1.451 27 G CA -0.505 44.610 45.100 0.025 0.000 0.869 27 G HN 0.371 nan 8.290 nan 0.000 0.516 28 E N -0.762 119.450 120.200 0.020 0.000 2.274 28 E HA 0.030 4.380 4.350 0.000 0.000 0.194 28 E C 1.140 177.751 176.600 0.018 0.000 0.996 28 E CA 1.321 57.731 56.400 0.017 0.000 0.840 28 E CB 0.199 29.907 29.700 0.014 0.000 0.772 28 E HN 0.600 nan 8.360 nan 0.000 0.491 29 T N -3.735 110.834 114.554 0.024 0.000 2.864 29 T HA 0.244 4.594 4.350 0.000 0.000 0.299 29 T C -2.556 172.165 174.700 0.035 0.000 1.166 29 T CA -1.963 60.151 62.100 0.024 0.000 1.007 29 T CB 2.004 70.884 68.868 0.020 0.000 1.219 29 T HN -0.380 nan 8.240 nan 0.000 0.506 30 P HA -0.067 nan 4.420 nan 0.000 0.215 30 P C 1.663 179.008 177.300 0.074 0.000 1.157 30 P CA 0.440 63.565 63.100 0.041 0.000 0.874 30 P CB 0.010 31.717 31.700 0.012 0.000 0.790 31 L N -0.468 120.786 121.223 0.052 0.000 2.083 31 L HA -0.109 4.231 4.340 0.000 0.000 0.209 31 L C 1.775 178.727 176.870 0.136 0.000 1.083 31 L CA 1.899 56.791 54.840 0.086 0.000 0.752 31 L CB -1.340 40.742 42.059 0.038 0.000 0.899 31 L HN -0.062 nan 8.230 nan 0.000 0.433 32 N N -0.315 118.436 118.700 0.086 0.000 2.188 32 N HA -0.091 4.649 4.740 0.000 0.000 0.184 32 N C 1.773 177.329 175.510 0.076 0.000 1.018 32 N CA 1.305 54.398 53.050 0.072 0.000 0.858 32 N CB -0.123 38.390 38.487 0.043 0.000 0.989 32 N HN 0.481 nan 8.380 nan 0.000 0.426 33 A N 0.805 123.677 122.820 0.087 0.000 1.898 33 A HA -0.118 4.202 4.320 0.000 0.000 0.216 33 A C 2.054 179.699 177.584 0.101 0.000 1.181 33 A CA 0.805 52.888 52.037 0.076 0.000 0.620 33 A CB -0.895 18.149 19.000 0.074 0.000 0.819 33 A HN 0.276 nan 8.150 nan 0.000 0.442 34 F N 1.202 121.153 119.950 0.001 0.000 2.134 34 F HA -0.188 4.340 4.527 0.002 0.000 0.299 34 F C 1.878 177.678 175.800 0.001 0.000 1.097 34 F CA 2.139 60.140 58.000 0.001 0.000 1.264 34 F CB -0.301 38.700 39.000 0.001 0.000 1.001 34 F HN 0.353 nan 8.300 nan 0.000 0.479 35 D N -0.226 120.234 120.400 0.100 0.000 2.097 35 D HA -0.126 4.514 4.640 0.000 0.000 0.195 35 D C 2.474 178.728 176.300 -0.077 0.000 0.989 35 D CA 1.676 55.675 54.000 -0.003 0.000 0.827 35 D CB -0.879 39.963 40.800 0.071 0.000 0.966 35 D HN 0.337 nan 8.370 nan 0.000 0.456 36 G N -0.011 108.765 108.800 -0.039 0.000 2.422 36 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 36 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 36 G C 1.705 176.554 174.900 -0.085 0.000 1.146 36 G CA 1.160 46.233 45.100 -0.045 0.000 0.769 36 G HN 0.439 nan 8.290 nan 0.000 0.547 37 A N 0.394 123.139 122.820 -0.126 0.000 1.902 37 A HA 0.090 4.410 4.320 0.000 0.000 0.217 37 A C 2.339 179.800 177.584 -0.205 0.000 1.181 37 A CA 1.397 53.340 52.037 -0.156 0.000 0.623 37 A CB -0.391 18.502 19.000 -0.179 0.000 0.818 37 A HN 0.284 nan 8.150 nan 0.000 0.443 38 L N -0.406 120.630 121.223 -0.312 0.000 2.046 38 L HA -0.115 4.225 4.340 0.000 0.000 0.208 38 L C 2.496 179.280 176.870 -0.143 0.000 1.077 38 L CA 1.352 56.034 54.840 -0.265 0.000 0.747 38 L CB -0.828 41.038 42.059 -0.322 0.000 0.896 38 L HN 0.360 nan 8.230 nan 0.000 0.432 39 L N -0.677 120.478 121.223 -0.114 0.000 2.012 39 L HA -0.268 4.072 4.340 0.000 0.000 0.210 39 L C 2.435 179.269 176.870 -0.060 0.000 1.073 39 L CA 1.634 56.433 54.840 -0.068 0.000 0.748 39 L CB -0.639 41.391 42.059 -0.049 0.000 0.891 39 L HN 0.483 nan 8.230 nan 0.000 0.431 40 N N 0.229 118.890 118.700 -0.064 0.000 2.223 40 N HA -0.182 4.558 4.740 0.000 0.000 0.185 40 N C 1.663 177.142 175.510 -0.052 0.000 1.016 40 N CA 1.279 54.298 53.050 -0.051 0.000 0.863 40 N CB 0.145 38.603 38.487 -0.049 0.000 0.983 40 N HN 0.336 nan 8.380 nan 0.000 0.429 41 A N -0.147 122.632 122.820 -0.069 0.000 2.167 41 A HA 0.258 4.578 4.320 0.000 0.000 0.214 41 A C 1.500 179.054 177.584 -0.049 0.000 1.151 41 A CA 1.103 53.103 52.037 -0.061 0.000 0.735 41 A CB -0.348 18.604 19.000 -0.080 0.000 0.802 41 A HN 0.485 nan 8.150 nan 0.000 0.467 42 G N -0.537 108.234 108.800 -0.049 0.000 2.157 42 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 42 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 42 G C 0.455 175.333 174.900 -0.036 0.000 0.982 42 G CA 0.299 45.377 45.100 -0.037 0.000 0.650 42 G HN 1.283 nan 8.290 nan 0.000 0.527 43 I N -2.692 117.848 120.570 -0.049 0.000 3.326 43 I HA 0.591 4.761 4.170 0.000 0.000 0.336 43 I C 1.346 177.433 176.117 -0.049 0.000 1.543 43 I CA 0.084 61.359 61.300 -0.041 0.000 1.013 43 I CB 0.311 38.288 38.000 -0.039 0.000 1.468 43 I HN 0.018 nan 8.210 nan 0.000 0.515 44 G N 1.411 110.180 108.800 -0.051 0.000 2.650 44 G HA2 -0.050 3.910 3.960 0.000 0.000 0.214 44 G HA3 -0.050 3.910 3.960 0.000 0.000 0.214 44 G C 0.771 175.658 174.900 -0.021 0.000 1.136 44 G CA 0.171 45.242 45.100 -0.049 0.000 0.789 44 G HN 0.419 nan 8.290 nan 0.000 0.536 45 N N 0.252 118.944 118.700 -0.014 0.000 2.328 45 N HA 0.181 4.921 4.740 0.000 0.000 0.247 45 N C -0.118 175.394 175.510 0.002 0.000 1.165 45 N CA 0.024 53.072 53.050 -0.003 0.000 0.873 45 N CB 1.603 40.087 38.487 -0.004 0.000 1.125 45 N HN 0.285 nan 8.380 nan 0.000 0.513 46 V N -2.469 117.448 119.914 0.004 0.000 3.074 46 V HA 0.573 4.693 4.120 0.000 0.000 0.314 46 V C -0.306 175.800 176.094 0.021 0.000 1.117 46 V CA -1.150 61.156 62.300 0.010 0.000 1.014 46 V CB 2.253 34.080 31.823 0.006 0.000 1.057 46 V HN -0.094 nan 8.190 nan 0.000 0.438 47 N N 2.423 121.138 118.700 0.025 0.000 2.420 47 N HA 0.455 5.195 4.740 0.000 0.000 0.249 47 N C -0.687 174.846 175.510 0.039 0.000 1.033 47 N CA -0.147 52.924 53.050 0.035 0.000 0.944 47 N CB 1.351 39.855 38.487 0.029 0.000 1.113 47 N HN 0.647 nan 8.380 nan 0.000 0.502 48 L N 3.145 124.401 121.223 0.056 0.000 2.367 48 L HA 0.328 4.668 4.340 0.000 0.000 0.275 48 L C 0.295 177.198 176.870 0.055 0.000 1.129 48 L CA -0.283 54.592 54.840 0.059 0.000 0.839 48 L CB 0.697 42.809 42.059 0.088 0.000 1.133 48 L HN 0.250 nan 8.230 nan 0.000 0.453 49 I N 4.295 124.891 120.570 0.043 0.000 2.337 49 I HA 0.256 4.426 4.170 0.000 0.000 0.285 49 I C 0.457 176.596 176.117 0.037 0.000 1.041 49 I CA -0.337 60.985 61.300 0.036 0.000 1.199 49 I CB 0.930 38.948 38.000 0.031 0.000 1.370 49 I HN 0.667 nan 8.210 nan 0.000 0.470 50 R N 6.033 126.557 120.500 0.040 0.000 2.484 50 R HA 0.291 4.631 4.340 0.000 0.000 0.293 50 R C -0.381 175.937 176.300 0.029 0.000 1.023 50 R CA -0.024 56.099 56.100 0.039 0.000 1.037 50 R CB 0.508 30.830 30.300 0.037 0.000 0.951 50 R HN 0.486 nan 8.270 nan 0.000 0.418 51 I N 2.767 123.355 120.570 0.029 0.000 2.499 51 I HA 0.169 4.339 4.170 0.000 0.000 0.296 51 I C 0.340 176.469 176.117 0.021 0.000 0.992 51 I CA -0.316 60.999 61.300 0.024 0.000 1.297 51 I CB 1.924 39.938 38.000 0.024 0.000 1.410 51 I HN 0.628 nan 8.210 nan 0.000 0.507 52 S N 0.000 115.711 115.700 0.018 0.000 2.498 52 S HA 0.000 4.470 4.470 0.000 0.000 0.327 52 S CA 0.000 58.209 58.200 0.015 0.000 1.107 52 S CB 0.000 63.207 63.200 0.012 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517