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 2qam_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 0.000 174.904 174.900 0.006 0.000 0.946 3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 4 I N -0.988 119.585 120.570 0.006 0.000 3.419 4 I HA -0.224 3.946 4.170 0.000 0.000 0.221 4 I C -0.318 175.804 176.117 0.007 0.000 0.504 4 I CA 1.507 62.810 61.300 0.006 0.000 1.341 4 I CB -0.946 37.058 38.000 0.005 0.000 1.099 4 I HN 0.235 nan 8.210 nan 0.000 0.328 5 R N 2.556 123.060 120.500 0.008 0.000 2.247 5 R HA 0.508 4.848 4.340 0.000 0.000 0.329 5 R C -0.100 176.207 176.300 0.012 0.000 1.014 5 R CA -0.585 55.521 56.100 0.010 0.000 0.907 5 R CB 1.064 31.370 30.300 0.009 0.000 1.146 5 R HN 0.383 nan 8.270 nan 0.000 0.499 6 E N 1.831 122.039 120.200 0.013 0.000 2.390 6 E HA 0.092 4.442 4.350 0.000 0.000 0.261 6 E C -0.227 176.385 176.600 0.019 0.000 1.076 6 E CA 0.064 56.473 56.400 0.015 0.000 0.905 6 E CB 0.861 30.569 29.700 0.014 0.000 0.984 6 E HN 0.064 nan 8.360 nan 0.000 0.427 7 K N 2.608 123.022 120.400 0.022 0.000 2.292 7 K HA 0.175 4.495 4.320 0.000 0.000 0.290 7 K C -0.249 176.374 176.600 0.038 0.000 1.083 7 K CA -0.351 55.955 56.287 0.030 0.000 0.918 7 K CB 0.454 32.973 32.500 0.032 0.000 1.089 7 K HN 0.305 nan 8.250 nan 0.000 0.473 8 I N 4.152 124.748 120.570 0.043 0.000 2.499 8 I HA 0.151 4.321 4.170 0.000 0.000 0.296 8 I C 0.393 176.560 176.117 0.083 0.000 0.992 8 I CA -0.537 60.795 61.300 0.053 0.000 1.297 8 I CB 1.218 39.246 38.000 0.048 0.000 1.410 8 I HN 0.490 nan 8.210 nan 0.000 0.507 9 K N 6.175 126.633 120.400 0.097 0.000 2.502 9 K HA 0.487 4.807 4.320 0.000 0.000 0.254 9 K C -1.385 175.324 176.600 0.182 0.000 0.947 9 K CA -0.923 55.462 56.287 0.163 0.000 0.834 9 K CB 1.921 34.512 32.500 0.151 0.000 1.112 9 K HN 0.141 nan 8.250 nan 0.000 0.427 10 L N 2.340 123.712 121.223 0.247 0.000 2.326 10 L HA 0.361 4.701 4.340 0.000 0.000 0.278 10 L C -0.024 177.117 176.870 0.452 0.000 1.092 10 L CA -0.639 54.380 54.840 0.298 0.000 0.810 10 L CB 1.370 43.590 42.059 0.268 0.000 1.153 10 L HN 0.398 nan 8.230 nan 0.000 0.439 11 V N 0.910 121.060 119.914 0.393 0.000 2.815 11 V HA 0.540 4.660 4.120 0.000 0.000 0.314 11 V C 0.175 176.371 176.094 0.171 0.000 1.064 11 V CA -0.915 61.587 62.300 0.336 0.000 0.952 11 V CB 1.877 33.769 31.823 0.115 0.000 1.020 11 V HN 0.800 nan 8.190 nan 0.000 0.439 12 S N 1.563 117.229 115.700 -0.057 0.000 2.565 12 S HA 0.138 4.608 4.470 0.000 0.000 0.276 12 S C 1.382 175.809 174.600 -0.288 0.000 1.326 12 S CA 0.100 57.934 58.200 -0.610 0.000 1.045 12 S CB 1.142 64.099 63.200 -0.406 0.000 0.918 12 S HN 1.083 nan 8.310 nan 0.000 0.505 13 S N 3.926 119.441 115.700 -0.307 0.000 2.481 13 S HA 0.198 4.668 4.470 0.000 0.000 0.231 13 S C 0.944 175.473 174.600 -0.118 0.000 0.996 13 S CA 0.191 58.300 58.200 -0.151 0.000 0.942 13 S CB -0.603 62.527 63.200 -0.117 0.000 0.768 13 S HN 1.011 nan 8.310 nan 0.000 0.520 14 A N 1.166 123.897 122.820 -0.148 0.000 2.386 14 A HA 0.596 4.916 4.320 0.000 0.000 0.246 14 A C 1.482 179.026 177.584 -0.065 0.000 1.089 14 A CA -0.039 51.939 52.037 -0.098 0.000 0.790 14 A CB -0.414 18.520 19.000 -0.111 0.000 1.042 14 A HN 0.445 nan 8.150 nan 0.000 0.497 15 G N -0.416 108.357 108.800 -0.045 0.000 2.708 15 G HA2 0.200 4.160 3.960 0.000 0.000 0.210 15 G HA3 0.200 4.160 3.960 0.000 0.000 0.210 15 G C 0.751 175.639 174.900 -0.019 0.000 1.141 15 G CA 1.104 46.186 45.100 -0.030 0.000 0.788 15 G HN 0.914 nan 8.290 nan 0.000 0.531 16 T N -1.433 113.110 114.554 -0.018 0.000 2.874 16 T HA 0.474 4.824 4.350 0.000 0.000 0.281 16 T C 1.601 176.328 174.700 0.046 0.000 0.994 16 T CA 0.259 62.366 62.100 0.011 0.000 1.015 16 T CB 1.535 70.409 68.868 0.009 0.000 1.028 16 T HN -0.006 nan 8.240 nan 0.000 0.523 17 G N 1.079 109.925 108.800 0.076 0.000 3.042 17 G HA2 0.056 4.016 3.960 0.000 0.000 0.212 17 G HA3 0.056 4.016 3.960 0.000 0.000 0.212 17 G C 0.702 175.740 174.900 0.231 0.000 1.166 17 G CA -0.096 45.063 45.100 0.098 0.000 0.767 17 G HN 0.918 nan 8.290 nan 0.000 0.546 18 H N 0.513 119.667 119.070 0.139 0.000 2.948 18 H HA 0.277 4.833 4.556 0.000 0.000 0.351 18 H C -0.414 175.128 175.328 0.355 0.000 1.079 18 H CA 0.570 56.716 56.048 0.163 0.000 1.407 18 H CB 0.268 30.036 29.762 0.010 0.000 1.373 18 H HN 0.146 nan 8.280 nan 0.000 0.605 19 F N 2.257 121.797 119.950 -0.683 0.000 2.773 19 F HA 0.435 4.962 4.527 0.000 0.000 0.314 19 F C -2.203 173.249 175.800 -0.579 0.000 1.160 19 F CA -1.280 56.566 58.000 -0.258 0.000 0.920 19 F CB 0.498 39.460 39.000 -0.065 0.000 1.323 19 F HN 0.329 nan 8.300 nan 0.000 0.457 20 Y N -0.434 119.781 120.300 -0.141 0.000 2.699 20 Y HA 0.770 5.320 4.550 -0.000 0.000 0.326 20 Y C 0.177 176.046 175.900 -0.052 0.000 1.141 20 Y CA -0.485 57.463 58.100 -0.253 0.000 1.246 20 Y CB 1.976 40.272 38.460 -0.274 0.000 1.426 20 Y HN 0.902 nan 8.280 nan 0.000 0.559 21 T N -0.634 114.005 114.554 0.141 0.000 2.932 21 T HA 0.584 4.934 4.350 0.000 0.000 0.318 21 T C -0.902 173.844 174.700 0.077 0.000 1.265 21 T CA -0.035 62.134 62.100 0.115 0.000 1.036 21 T CB 1.523 70.438 68.868 0.078 0.000 1.209 21 T HN 0.863 nan 8.240 nan 0.000 0.484 22 T N 1.207 115.800 114.554 0.066 0.000 2.676 22 T HA 0.700 5.050 4.350 0.000 0.000 0.294 22 T C -1.299 173.424 174.700 0.037 0.000 1.647 22 T CA 0.313 62.437 62.100 0.039 0.000 0.992 22 T CB 0.833 69.715 68.868 0.024 0.000 1.951 22 T HN 1.216 nan 8.240 nan 0.000 0.446 23 T N 0.019 114.589 114.554 0.026 0.000 2.865 23 T HA 0.840 5.190 4.350 0.000 0.000 0.294 23 T C -1.218 173.494 174.700 0.020 0.000 1.119 23 T CA -0.834 61.280 62.100 0.024 0.000 1.007 23 T CB 2.185 71.064 68.868 0.018 0.000 1.225 23 T HN 0.781 nan 8.240 nan 0.000 0.515 24 K N 0.049 120.460 120.400 0.019 0.000 2.556 24 K HA 0.335 4.655 4.320 0.000 0.000 0.274 24 K C -1.379 175.229 176.600 0.013 0.000 0.966 24 K CA -0.710 55.587 56.287 0.016 0.000 0.865 24 K CB 2.079 34.590 32.500 0.019 0.000 1.444 24 K HN 0.632 nan 8.250 nan 0.000 0.433 25 N N 2.918 121.625 118.700 0.011 0.000 3.324 25 N HA 0.023 4.763 4.740 0.000 0.000 0.302 25 N C 0.410 175.926 175.510 0.009 0.000 1.360 25 N CA 0.124 53.179 53.050 0.009 0.000 1.190 25 N CB 0.626 39.117 38.487 0.008 0.000 1.462 25 N HN 0.588 nan 8.380 nan 0.000 0.532 26 K N 1.326 121.732 120.400 0.010 0.000 2.207 26 K HA -0.146 4.174 4.320 0.000 0.000 0.208 26 K C 1.551 178.156 176.600 0.008 0.000 1.046 26 K CA 1.507 57.800 56.287 0.010 0.000 0.929 26 K CB 0.072 32.578 32.500 0.010 0.000 0.720 26 K HN 0.341 nan 8.250 nan 0.000 0.463 27 R N -0.962 119.542 120.500 0.007 0.000 2.154 27 R HA -0.129 4.211 4.340 0.000 0.000 0.248 27 R C 1.704 178.008 176.300 0.006 0.000 1.155 27 R CA 1.897 58.000 56.100 0.006 0.000 0.979 27 R CB -0.489 29.814 30.300 0.006 0.000 0.869 27 R HN 0.618 nan 8.270 nan 0.000 0.452 28 T N -3.362 111.196 114.554 0.006 0.000 3.016 28 T HA 0.189 4.539 4.350 0.000 0.000 0.271 28 T C 0.489 175.193 174.700 0.007 0.000 0.968 28 T CA -0.478 61.626 62.100 0.006 0.000 0.891 28 T CB 0.574 69.445 68.868 0.006 0.000 1.149 28 T HN -0.128 nan 8.240 nan 0.000 0.524 29 K N 1.837 122.242 120.400 0.008 0.000 3.163 29 K HA 0.343 4.663 4.320 0.000 0.000 0.186 29 K C -2.757 173.849 176.600 0.011 0.000 1.111 29 K CA -1.862 54.431 56.287 0.010 0.000 0.918 29 K CB 1.214 33.720 32.500 0.010 0.000 1.059 29 K HN 0.153 nan 8.250 nan 0.000 0.558 30 P HA -0.120 nan 4.420 nan 0.000 0.250 30 P C -0.372 176.935 177.300 0.011 0.000 1.239 30 P CA 0.830 63.936 63.100 0.010 0.000 0.756 30 P CB 0.064 31.768 31.700 0.008 0.000 1.013 31 E N 0.252 120.459 120.200 0.012 0.000 2.081 31 E HA 0.185 4.535 4.350 0.000 0.000 0.281 31 E C -0.345 176.266 176.600 0.018 0.000 0.986 31 E CA -0.824 55.585 56.400 0.014 0.000 0.796 31 E CB 0.803 30.511 29.700 0.013 0.000 1.085 31 E HN 0.125 nan 8.360 nan 0.000 0.398 32 K N 2.208 122.620 120.400 0.019 0.000 2.504 32 K HA -0.055 4.265 4.320 0.000 0.000 0.278 32 K C 0.212 176.831 176.600 0.031 0.000 1.025 32 K CA -0.024 56.278 56.287 0.025 0.000 1.093 32 K CB 0.208 32.722 32.500 0.024 0.000 0.873 32 K HN 0.433 nan 8.250 nan 0.000 0.483 33 L N 3.432 124.677 121.223 0.037 0.000 2.375 33 L HA 0.250 4.590 4.340 0.000 0.000 0.271 33 L C -0.409 176.496 176.870 0.059 0.000 1.107 33 L CA 0.376 55.241 54.840 0.042 0.000 0.806 33 L CB 0.825 42.906 42.059 0.037 0.000 1.146 33 L HN 0.753 nan 8.230 nan 0.000 0.447 34 E N 4.827 125.062 120.200 0.059 0.000 2.390 34 E HA 0.517 4.867 4.350 0.000 0.000 0.277 34 E C -0.637 176.006 176.600 0.071 0.000 0.939 34 E CA -0.557 55.891 56.400 0.080 0.000 0.769 34 E CB 1.642 31.383 29.700 0.068 0.000 1.251 34 E HN 0.827 nan 8.360 nan 0.000 0.450 35 L N -1.432 119.848 121.223 0.094 0.000 4.639 35 L HA 0.426 4.766 4.340 0.000 0.000 0.462 35 L C -0.652 176.278 176.870 0.100 0.000 1.019 35 L CA -0.732 54.151 54.840 0.071 0.000 1.733 35 L CB 0.090 42.168 42.059 0.032 0.000 1.673 35 L HN 0.622 nan 8.230 nan 0.000 0.613 36 K N 1.887 122.390 120.400 0.171 0.000 6.900 36 K HA -0.056 4.264 4.320 0.000 0.000 0.714 36 K C -1.136 175.588 176.600 0.206 0.000 2.527 36 K CA 1.136 57.566 56.287 0.238 0.000 1.868 36 K CB -0.162 32.451 32.500 0.189 0.000 2.325 36 K HN 0.529 nan 8.250 nan 0.000 0.231 37 K N 1.230 121.803 120.400 0.289 0.000 2.507 37 K HA 0.440 4.760 4.320 0.000 0.000 0.284 37 K C -1.184 175.346 176.600 -0.115 0.000 1.038 37 K CA -1.060 55.167 56.287 -0.100 0.000 0.903 37 K CB 0.746 32.789 32.500 -0.762 0.000 1.531 37 K HN 0.257 nan 8.250 nan 0.000 0.430 38 F N 2.318 121.949 119.950 -0.532 0.000 2.427 38 F HA 0.150 4.677 4.527 -0.000 0.000 0.352 38 F C -0.030 175.794 175.800 0.040 0.000 1.100 38 F CA -0.399 57.328 58.000 -0.455 0.000 1.191 38 F CB 0.680 39.475 39.000 -0.342 0.000 1.128 38 F HN 0.286 nan 8.300 nan 0.000 0.533 39 D N 8.620 128.558 120.400 -0.771 0.000 2.477 39 D HA 0.260 4.900 4.640 0.000 0.000 0.239 39 D C -2.077 173.526 176.300 -1.163 0.000 1.102 39 D CA -2.050 51.499 54.000 -0.752 0.000 0.901 39 D CB 1.652 42.250 40.800 -0.337 0.000 1.026 39 D HN 0.247 nan 8.370 nan 0.000 0.515 40 P HA -0.211 nan 4.420 nan 0.000 0.217 40 P C 1.723 178.797 177.300 -0.377 0.000 1.158 40 P CA 0.764 63.494 63.100 -0.617 0.000 0.887 40 P CB 0.472 31.986 31.700 -0.309 0.000 0.792 41 V N -0.549 119.161 119.914 -0.340 0.000 2.231 41 V HA -0.215 3.905 4.120 0.000 0.000 0.248 41 V C 2.274 178.275 176.094 -0.155 0.000 1.054 41 V CA 2.213 64.413 62.300 -0.167 0.000 1.015 41 V CB -1.227 30.539 31.823 -0.095 0.000 0.638 41 V HN -0.032 nan 8.190 nan 0.000 0.444 42 V N -0.837 118.954 119.914 -0.206 0.000 3.461 42 V HA 0.084 4.204 4.120 0.000 0.000 0.267 42 V C 1.257 177.268 176.094 -0.138 0.000 1.186 42 V CA 0.357 62.571 62.300 -0.143 0.000 1.154 42 V CB -0.978 30.766 31.823 -0.133 0.000 0.802 42 V HN 0.601 nan 8.190 nan 0.000 0.474 43 R N 0.259 120.607 120.500 -0.254 0.000 3.516 43 R HA -0.173 4.167 4.340 0.000 0.000 0.271 43 R C -0.139 176.211 176.300 0.083 0.000 1.098 43 R CA 0.556 56.592 56.100 -0.106 0.000 0.732 43 R CB -1.306 29.042 30.300 0.080 0.000 1.152 43 R HN 0.510 nan 8.270 nan 0.000 0.455 44 Q N -0.216 119.524 119.800 -0.100 0.000 2.320 44 Q HA 0.199 4.539 4.340 0.000 0.000 0.272 44 Q C -1.167 174.925 176.000 0.154 0.000 1.023 44 Q CA -0.733 55.169 55.803 0.164 0.000 0.855 44 Q CB 1.565 30.358 28.738 0.091 0.000 1.367 44 Q HN 0.242 nan 8.270 nan 0.000 0.406 45 H N 0.485 119.725 119.070 0.283 0.000 3.046 45 H HA 0.321 4.877 4.556 0.000 0.000 0.303 45 H C -0.012 175.405 175.328 0.148 0.000 1.002 45 H CA 0.692 56.902 56.048 0.270 0.000 1.460 45 H CB 0.603 30.510 29.762 0.241 0.000 1.493 45 H HN 0.232 nan 8.280 nan 0.000 0.559 46 V N 4.380 124.399 119.914 0.175 0.000 3.084 46 V HA 0.377 4.497 4.120 0.000 0.000 0.311 46 V C -0.695 175.455 176.094 0.093 0.000 1.311 46 V CA -0.978 61.367 62.300 0.075 0.000 1.062 46 V CB 1.922 33.707 31.823 -0.064 0.000 1.113 46 V HN 0.540 nan 8.190 nan 0.000 0.468 47 I N 1.873 122.443 120.570 -0.000 0.000 2.395 47 I HA 0.357 4.527 4.170 0.000 0.000 0.289 47 I C -1.058 175.015 176.117 -0.073 0.000 1.023 47 I CA 0.404 61.725 61.300 0.035 0.000 1.350 47 I CB 0.676 38.688 38.000 0.020 0.000 1.409 47 I HN 0.390 nan 8.210 nan 0.000 0.507 48 Y N 5.578 125.918 120.300 0.066 0.000 2.352 48 Y HA 0.572 5.122 4.550 -0.000 0.000 0.339 48 Y C 0.321 176.262 175.900 0.068 0.000 0.992 48 Y CA -0.489 57.666 58.100 0.091 0.000 1.100 48 Y CB 1.732 40.266 38.460 0.123 0.000 1.192 48 Y HN 0.474 nan 8.280 nan 0.000 0.458 49 K N 0.873 121.376 120.400 0.172 0.000 2.270 49 K HA 0.553 4.873 4.320 0.000 0.000 0.248 49 K C -1.195 175.476 176.600 0.119 0.000 1.076 49 K CA -0.770 55.585 56.287 0.114 0.000 0.957 49 K CB 0.854 33.388 32.500 0.056 0.000 1.400 49 K HN 0.513 nan 8.250 nan 0.000 0.573 50 E N -1.058 119.186 120.200 0.074 0.000 7.284 50 E HA -0.110 4.240 4.350 0.000 0.000 0.335 50 E C -1.902 174.739 176.600 0.068 0.000 0.856 50 E CA 1.140 57.576 56.400 0.061 0.000 1.267 50 E CB -1.108 28.626 29.700 0.056 0.000 0.931 50 E HN 0.672 nan 8.360 nan 0.000 0.275 51 A N 5.464 128.313 122.820 0.049 0.000 3.189 51 A HA 0.334 4.654 4.320 0.000 0.000 0.213 51 A C 0.325 177.928 177.584 0.031 0.000 1.205 51 A CA 0.121 52.185 52.037 0.045 0.000 1.238 51 A CB 0.065 19.096 19.000 0.050 0.000 1.268 51 A HN 0.535 nan 8.150 nan 0.000 0.785 52 K N 0.000 120.415 120.400 0.025 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.298 56.287 0.018 0.000 0.000 52 K CB 0.000 32.510 32.500 0.016 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000