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 2qp1_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.903 174.900 0.005 0.000 0.946 3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 4 I N -0.593 119.980 120.570 0.006 0.000 5.760 4 I HA -0.218 3.952 4.170 0.000 0.000 0.251 4 I C -0.398 175.723 176.117 0.007 0.000 1.734 4 I CA 1.255 62.559 61.300 0.006 0.000 1.970 4 I CB -0.987 37.017 38.000 0.005 0.000 3.188 4 I HN 0.188 nan 8.210 nan 0.000 0.335 5 R N 2.157 122.662 120.500 0.008 0.000 2.505 5 R HA 0.449 4.789 4.340 0.000 0.000 0.284 5 R C 0.004 176.311 176.300 0.012 0.000 1.324 5 R CA -0.699 55.406 56.100 0.010 0.000 1.432 5 R CB 0.676 30.981 30.300 0.008 0.000 1.107 5 R HN 0.411 nan 8.270 nan 0.000 0.587 6 E N 1.584 121.793 120.200 0.014 0.000 2.467 6 E HA -0.055 4.295 4.350 0.000 0.000 0.264 6 E C -0.001 176.613 176.600 0.022 0.000 1.020 6 E CA 0.596 57.006 56.400 0.017 0.000 0.945 6 E CB 0.632 30.342 29.700 0.017 0.000 0.942 6 E HN 0.075 nan 8.360 nan 0.000 0.449 7 K N 2.766 123.181 120.400 0.026 0.000 2.278 7 K HA 0.117 4.437 4.320 0.000 0.000 0.237 7 K C 0.060 176.689 176.600 0.048 0.000 1.229 7 K CA -0.417 55.891 56.287 0.035 0.000 1.155 7 K CB 0.096 32.617 32.500 0.036 0.000 1.590 7 K HN 0.340 nan 8.250 nan 0.000 0.290 8 I N 3.311 123.909 120.570 0.047 0.000 2.993 8 I HA -0.072 4.098 4.170 0.000 0.000 0.286 8 I C 0.477 176.650 176.117 0.093 0.000 1.215 8 I CA 0.431 61.767 61.300 0.060 0.000 1.393 8 I CB 0.438 38.470 38.000 0.052 0.000 1.371 8 I HN 0.474 nan 8.210 nan 0.000 0.602 9 K N 6.311 126.781 120.400 0.116 0.000 2.426 9 K HA 0.351 4.671 4.320 0.000 0.000 0.254 9 K C -1.637 175.091 176.600 0.213 0.000 0.936 9 K CA -0.830 55.576 56.287 0.197 0.000 0.801 9 K CB 1.572 34.200 32.500 0.213 0.000 1.139 9 K HN 0.176 nan 8.250 nan 0.000 0.424 10 L N 3.179 124.568 121.223 0.278 0.000 2.283 10 L HA 0.251 4.591 4.340 0.000 0.000 0.287 10 L C -0.097 177.069 176.870 0.492 0.000 1.073 10 L CA -0.625 54.411 54.840 0.327 0.000 0.822 10 L CB 1.137 43.371 42.059 0.290 0.000 1.186 10 L HN 0.406 nan 8.230 nan 0.000 0.436 11 V N 2.013 122.139 119.914 0.353 0.000 2.732 11 V HA 0.302 4.422 4.120 0.000 0.000 0.297 11 V C 0.717 176.899 176.094 0.146 0.000 1.060 11 V CA -0.533 61.926 62.300 0.265 0.000 1.038 11 V CB 1.648 33.520 31.823 0.080 0.000 1.003 11 V HN 0.823 nan 8.190 nan 0.000 0.481 12 S N 2.119 117.771 115.700 -0.080 0.000 2.523 12 S HA 0.110 4.580 4.470 0.000 0.000 0.275 12 S C 1.194 175.569 174.600 -0.375 0.000 1.281 12 S CA -0.103 57.674 58.200 -0.704 0.000 1.050 12 S CB 0.841 63.798 63.200 -0.404 0.000 0.937 12 S HN 1.042 nan 8.310 nan 0.000 0.492 13 S N 3.716 119.174 115.700 -0.404 0.000 2.803 13 S HA 0.350 4.820 4.470 0.000 0.000 0.226 13 S C 0.572 175.082 174.600 -0.149 0.000 0.962 13 S CA -0.117 57.969 58.200 -0.190 0.000 0.968 13 S CB -0.470 62.651 63.200 -0.132 0.000 0.786 13 S HN 0.850 nan 8.310 nan 0.000 0.527 14 A N 0.494 123.208 122.820 -0.177 0.000 2.261 14 A HA 0.782 5.102 4.320 0.000 0.000 0.323 14 A C 1.180 178.717 177.584 -0.079 0.000 1.107 14 A CA -0.421 51.547 52.037 -0.114 0.000 0.883 14 A CB 0.245 19.170 19.000 -0.126 0.000 1.251 14 A HN 0.408 nan 8.150 nan 0.000 0.502 15 G N -0.661 108.105 108.800 -0.056 0.000 3.061 15 G HA2 0.297 4.257 3.960 0.000 0.000 0.208 15 G HA3 0.297 4.257 3.960 0.000 0.000 0.208 15 G C 0.610 175.491 174.900 -0.031 0.000 1.175 15 G CA 1.121 46.197 45.100 -0.040 0.000 0.812 15 G HN 0.908 nan 8.290 nan 0.000 0.523 16 T N -1.824 112.711 114.554 -0.032 0.000 2.929 16 T HA 0.506 4.856 4.350 0.000 0.000 0.284 16 T C 1.468 176.182 174.700 0.024 0.000 1.014 16 T CA 0.178 62.276 62.100 -0.004 0.000 1.051 16 T CB 1.708 70.573 68.868 -0.005 0.000 1.028 16 T HN -0.010 nan 8.240 nan 0.000 0.485 17 G N 1.695 110.521 108.800 0.043 0.000 3.026 17 G HA2 0.050 4.010 3.960 0.000 0.000 0.208 17 G HA3 0.050 4.010 3.960 0.000 0.000 0.208 17 G C 0.712 175.707 174.900 0.158 0.000 1.169 17 G CA -0.082 45.045 45.100 0.045 0.000 0.788 17 G HN 0.911 nan 8.290 nan 0.000 0.533 18 H N 0.401 119.535 119.070 0.106 0.000 2.822 18 H HA 0.372 4.928 4.556 0.000 0.000 0.373 18 H C -0.063 175.493 175.328 0.380 0.000 1.223 18 H CA 0.736 56.889 56.048 0.174 0.000 1.436 18 H CB 0.525 30.288 29.762 0.001 0.000 1.439 18 H HN 0.171 nan 8.280 nan 0.000 0.618 19 F N 0.529 120.048 119.950 -0.718 0.000 3.194 19 F HA 0.413 4.940 4.527 0.000 0.000 0.327 19 F C -2.495 172.932 175.800 -0.622 0.000 1.141 19 F CA -1.300 56.552 58.000 -0.247 0.000 0.862 19 F CB 0.458 39.413 39.000 -0.076 0.000 1.447 19 F HN 0.331 nan 8.300 nan 0.000 0.479 20 Y N -0.504 119.690 120.300 -0.177 0.000 2.633 20 Y HA 0.709 5.259 4.550 0.000 0.000 0.339 20 Y C -0.290 175.542 175.900 -0.115 0.000 1.045 20 Y CA -0.885 57.029 58.100 -0.310 0.000 1.098 20 Y CB 2.208 40.513 38.460 -0.258 0.000 1.296 20 Y HN 0.842 nan 8.280 nan 0.000 0.494 21 T N 1.014 115.618 114.554 0.084 0.000 2.937 21 T HA 0.649 4.999 4.350 0.000 0.000 0.297 21 T C -0.812 173.920 174.700 0.053 0.000 0.991 21 T CA -0.182 61.969 62.100 0.085 0.000 0.990 21 T CB 0.381 69.281 68.868 0.053 0.000 0.991 21 T HN 0.904 nan 8.240 nan 0.000 0.440 22 T N 0.796 115.382 114.554 0.053 0.000 2.618 22 T HA 0.830 5.180 4.350 0.000 0.000 0.286 22 T C -0.161 174.555 174.700 0.028 0.000 1.027 22 T CA -0.316 61.797 62.100 0.023 0.000 1.063 22 T CB 1.347 70.215 68.868 0.001 0.000 1.440 22 T HN 0.803 nan 8.240 nan 0.000 0.505 23 T N -1.253 113.311 114.554 0.016 0.000 2.932 23 T HA 0.818 5.168 4.350 0.000 0.000 0.289 23 T C -0.789 173.920 174.700 0.015 0.000 1.039 23 T CA -0.791 61.319 62.100 0.017 0.000 1.024 23 T CB 1.964 70.838 68.868 0.011 0.000 1.090 23 T HN 1.000 nan 8.240 nan 0.000 0.496 24 K N 0.535 120.944 120.400 0.016 0.000 2.533 24 K HA 0.413 4.733 4.320 0.000 0.000 0.272 24 K C -1.309 175.299 176.600 0.013 0.000 0.985 24 K CA -0.818 55.478 56.287 0.015 0.000 0.876 24 K CB 1.802 34.314 32.500 0.020 0.000 1.452 24 K HN 0.608 nan 8.250 nan 0.000 0.439 25 N N 2.539 121.246 118.700 0.011 0.000 3.194 25 N HA 0.071 4.811 4.740 0.000 0.000 0.271 25 N C 0.099 175.615 175.510 0.010 0.000 1.308 25 N CA 0.039 53.095 53.050 0.009 0.000 1.042 25 N CB 0.933 39.424 38.487 0.007 0.000 1.310 25 N HN 0.588 nan 8.380 nan 0.000 0.502 26 K N 1.306 121.713 120.400 0.011 0.000 2.228 26 K HA -0.067 4.253 4.320 0.000 0.000 0.205 26 K C 1.553 178.159 176.600 0.009 0.000 1.045 26 K CA 1.391 57.685 56.287 0.011 0.000 0.931 26 K CB 0.168 32.675 32.500 0.011 0.000 0.727 26 K HN 0.307 nan 8.250 nan 0.000 0.458 27 R N -0.803 119.702 120.500 0.008 0.000 2.120 27 R HA -0.054 4.286 4.340 0.000 0.000 0.234 27 R C 1.685 177.988 176.300 0.006 0.000 1.123 27 R CA 1.781 57.885 56.100 0.006 0.000 0.975 27 R CB -0.424 29.880 30.300 0.006 0.000 0.866 27 R HN 0.559 nan 8.270 nan 0.000 0.446 28 T N -3.197 111.361 114.554 0.007 0.000 3.058 28 T HA 0.237 4.587 4.350 0.000 0.000 0.278 28 T C 0.324 175.028 174.700 0.007 0.000 0.974 28 T CA -0.419 61.685 62.100 0.006 0.000 0.893 28 T CB 0.532 69.403 68.868 0.005 0.000 1.138 28 T HN -0.197 nan 8.240 nan 0.000 0.529 29 K N 1.636 122.041 120.400 0.008 0.000 3.157 29 K HA 0.329 4.649 4.320 0.000 0.000 0.173 29 K C -2.728 173.879 176.600 0.012 0.000 1.127 29 K CA -1.574 54.719 56.287 0.010 0.000 0.849 29 K CB 1.735 34.241 32.500 0.010 0.000 1.038 29 K HN 0.056 nan 8.250 nan 0.000 0.603 30 P HA -0.185 nan 4.420 nan 0.000 0.215 30 P C -0.094 177.215 177.300 0.014 0.000 1.157 30 P CA 1.144 64.251 63.100 0.012 0.000 0.868 30 P CB 0.120 31.826 31.700 0.010 0.000 0.788 31 E N 1.995 122.203 120.200 0.014 0.000 2.905 31 E HA -0.159 4.191 4.350 0.000 0.000 0.240 31 E C -0.345 176.267 176.600 0.020 0.000 0.990 31 E CA 0.696 57.105 56.400 0.016 0.000 0.954 31 E CB -0.532 29.177 29.700 0.015 0.000 0.908 31 E HN 0.312 nan 8.360 nan 0.000 0.532 32 K N 3.188 123.602 120.400 0.022 0.000 2.361 32 K HA 0.004 4.324 4.320 0.000 0.000 0.283 32 K C 0.504 177.125 176.600 0.036 0.000 1.078 32 K CA -0.281 56.024 56.287 0.029 0.000 1.041 32 K CB 0.075 32.592 32.500 0.029 0.000 0.932 32 K HN 0.436 nan 8.250 nan 0.000 0.462 33 L N 3.196 124.443 121.223 0.039 0.000 2.499 33 L HA -0.024 4.316 4.340 0.000 0.000 0.281 33 L C -0.380 176.528 176.870 0.063 0.000 1.234 33 L CA 0.831 55.697 54.840 0.044 0.000 0.839 33 L CB 0.300 42.382 42.059 0.039 0.000 1.104 33 L HN 0.724 nan 8.230 nan 0.000 0.500 34 E N 4.415 124.654 120.200 0.065 0.000 2.381 34 E HA 0.447 4.797 4.350 0.000 0.000 0.286 34 E C -0.419 176.231 176.600 0.083 0.000 0.960 34 E CA -0.377 56.078 56.400 0.092 0.000 0.793 34 E CB 0.939 30.688 29.700 0.081 0.000 1.225 34 E HN 0.740 nan 8.360 nan 0.000 0.420 35 L N 0.533 121.821 121.223 0.109 0.000 3.679 35 L HA 0.430 4.770 4.340 0.000 0.000 0.342 35 L C -0.243 176.697 176.870 0.118 0.000 1.170 35 L CA -0.585 54.305 54.840 0.082 0.000 1.221 35 L CB 0.788 42.867 42.059 0.033 0.000 1.654 35 L HN 0.711 nan 8.230 nan 0.000 0.628 36 K N 2.541 123.066 120.400 0.209 0.000 6.826 36 K HA -0.139 4.181 4.320 0.000 0.000 0.788 36 K C -1.418 175.310 176.600 0.213 0.000 2.287 36 K CA 0.946 57.407 56.287 0.289 0.000 1.704 36 K CB -0.296 32.323 32.500 0.199 0.000 2.053 36 K HN 0.755 nan 8.250 nan 0.000 0.296 37 K N 2.338 122.896 120.400 0.265 0.000 1.761 37 K HA 0.520 4.840 4.320 0.000 0.000 0.275 37 K C -0.525 176.014 176.600 -0.101 0.000 0.950 37 K CA -0.688 55.544 56.287 -0.090 0.000 0.951 37 K CB 0.380 32.609 32.500 -0.452 0.000 2.864 37 K HN 0.308 nan 8.250 nan 0.000 1.032 38 F N 2.211 122.006 119.950 -0.258 0.000 2.444 38 F HA 0.236 4.763 4.527 0.000 0.000 0.342 38 F C -0.878 174.916 175.800 -0.010 0.000 1.121 38 F CA -1.232 56.618 58.000 -0.251 0.000 0.997 38 F CB 1.217 40.055 39.000 -0.269 0.000 1.130 38 F HN 0.227 nan 8.300 nan 0.000 0.454 39 D N 8.646 128.653 120.400 -0.655 0.000 2.485 39 D HA 0.270 4.910 4.640 0.000 0.000 0.229 39 D C -2.092 173.522 176.300 -1.145 0.000 1.101 39 D CA -2.008 51.500 54.000 -0.819 0.000 0.906 39 D CB 1.792 42.384 40.800 -0.346 0.000 1.019 39 D HN 0.253 nan 8.370 nan 0.000 0.516 40 P HA -0.199 nan 4.420 nan 0.000 0.216 40 P C 1.744 178.810 177.300 -0.390 0.000 1.154 40 P CA 0.717 63.396 63.100 -0.702 0.000 0.865 40 P CB 0.418 31.912 31.700 -0.345 0.000 0.789 41 V N -0.876 118.842 119.914 -0.326 0.000 2.380 41 V HA -0.203 3.917 4.120 0.000 0.000 0.251 41 V C 2.188 178.196 176.094 -0.142 0.000 1.063 41 V CA 2.065 64.270 62.300 -0.158 0.000 1.055 41 V CB -0.993 30.776 31.823 -0.090 0.000 0.657 41 V HN 0.012 nan 8.190 nan 0.000 0.455 42 V N -2.085 117.708 119.914 -0.202 0.000 3.565 42 V HA 0.227 4.347 4.120 0.000 0.000 0.260 42 V C 1.060 177.092 176.094 -0.105 0.000 1.231 42 V CA 0.012 62.236 62.300 -0.126 0.000 1.100 42 V CB -0.480 31.278 31.823 -0.109 0.000 0.807 42 V HN 0.540 nan 8.190 nan 0.000 0.454 43 R N 1.111 121.468 120.500 -0.238 0.000 3.209 43 R HA -0.156 4.184 4.340 0.000 0.000 0.252 43 R C -0.460 175.986 176.300 0.244 0.000 0.958 43 R CA 0.346 56.422 56.100 -0.042 0.000 0.651 43 R CB -1.191 29.200 30.300 0.152 0.000 1.142 43 R HN 0.458 nan 8.270 nan 0.000 0.441 44 Q N 0.365 120.264 119.800 0.166 0.000 2.313 44 Q HA 0.126 4.466 4.340 0.000 0.000 0.255 44 Q C -1.257 174.959 176.000 0.360 0.000 0.944 44 Q CA -0.721 55.269 55.803 0.312 0.000 0.881 44 Q CB 1.378 30.199 28.738 0.139 0.000 1.375 44 Q HN 0.263 nan 8.270 nan 0.000 0.422 45 H N 0.856 120.139 119.070 0.354 0.000 3.138 45 H HA 0.256 4.812 4.556 0.000 0.000 0.275 45 H C -0.022 175.426 175.328 0.201 0.000 0.997 45 H CA 0.601 56.841 56.048 0.320 0.000 1.460 45 H CB 0.355 30.252 29.762 0.225 0.000 1.524 45 H HN 0.188 nan 8.280 nan 0.000 0.532 46 V N 4.600 124.656 119.914 0.236 0.000 3.155 46 V HA 0.364 4.484 4.120 0.000 0.000 0.313 46 V C -0.291 175.895 176.094 0.153 0.000 1.162 46 V CA -1.065 61.313 62.300 0.130 0.000 1.048 46 V CB 1.915 33.740 31.823 0.003 0.000 1.092 46 V HN 0.547 nan 8.190 nan 0.000 0.447 47 I N 2.249 122.859 120.570 0.066 0.000 2.696 47 I HA 0.231 4.401 4.170 0.000 0.000 0.284 47 I C -1.011 175.112 176.117 0.009 0.000 1.129 47 I CA 0.662 62.018 61.300 0.094 0.000 1.410 47 I CB 0.104 38.134 38.000 0.050 0.000 1.399 47 I HN 0.418 nan 8.210 nan 0.000 0.579 48 Y N 4.617 124.966 120.300 0.082 0.000 2.332 48 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 48 Y C 0.203 176.152 175.900 0.082 0.000 0.978 48 Y CA -0.742 57.421 58.100 0.105 0.000 1.205 48 Y CB 1.547 40.101 38.460 0.157 0.000 1.131 48 Y HN 0.475 nan 8.280 nan 0.000 0.462 49 K N 1.089 121.580 120.400 0.152 0.000 2.651 49 K HA 0.490 4.810 4.320 0.000 0.000 0.283 49 K C -0.739 175.934 176.600 0.122 0.000 1.018 49 K CA -0.559 55.794 56.287 0.111 0.000 1.127 49 K CB 0.479 33.012 32.500 0.055 0.000 1.501 49 K HN 0.494 nan 8.250 nan 0.000 0.608 50 E N -1.095 119.153 120.200 0.079 0.000 5.041 50 E HA -0.141 4.209 4.350 0.000 0.000 0.185 50 E C -1.996 174.655 176.600 0.085 0.000 1.775 50 E CA 1.224 57.666 56.400 0.070 0.000 1.128 50 E CB -1.305 28.434 29.700 0.065 0.000 1.025 50 E HN 0.682 nan 8.360 nan 0.000 0.332 51 A N 5.280 128.138 122.820 0.063 0.000 2.642 51 A HA 0.295 4.615 4.320 0.000 0.000 0.261 51 A C 0.172 177.781 177.584 0.042 0.000 1.335 51 A CA -0.264 51.809 52.037 0.060 0.000 1.073 51 A CB 0.179 19.220 19.000 0.069 0.000 1.369 51 A HN 0.348 nan 8.150 nan 0.000 0.706 52 K N 0.000 120.421 120.400 0.034 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.302 56.287 0.025 0.000 0.000 52 K CB 0.000 32.512 32.500 0.021 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000