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 1qgk_1_B DATA FIRST_RESID 11 DATA SEQUENCE AARLHRFKNK GKDSTEMRRR RIEVNVELRK AKKDDQMLKR RNVS 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.596 177.584 0.020 0.000 1.274 11 A CA 0.000 52.049 52.037 0.020 0.000 0.836 11 A CB 0.000 19.006 19.000 0.010 0.000 0.831 12 A N 0.303 123.144 122.820 0.036 0.000 2.335 12 A HA 0.733 5.053 4.320 0.000 0.000 0.304 12 A C 0.084 177.710 177.584 0.070 0.000 1.118 12 A CA -0.525 51.532 52.037 0.034 0.000 0.757 12 A CB 0.585 19.603 19.000 0.030 0.000 1.188 12 A HN 0.302 nan 8.150 nan 0.000 0.460 13 R N 2.863 123.374 120.500 0.018 0.000 2.831 13 R HA 0.257 4.598 4.340 0.000 0.000 0.337 13 R C 0.860 177.078 176.300 -0.138 0.000 1.200 13 R CA -0.218 55.839 56.100 -0.072 0.000 1.088 13 R CB 0.037 30.268 30.300 -0.116 0.000 1.397 13 R HN 0.817 nan 8.270 nan 0.000 0.581 14 L N 1.318 122.546 121.223 0.007 0.000 2.043 14 L HA -0.279 4.061 4.340 0.000 0.000 0.212 14 L C 2.519 179.426 176.870 0.063 0.000 1.075 14 L CA 1.617 56.484 54.840 0.046 0.000 0.752 14 L CB -0.370 41.730 42.059 0.069 0.000 0.891 14 L HN 0.611 nan 8.230 nan 0.000 0.432 15 H N -0.856 118.259 119.070 0.075 0.000 2.518 15 H HA -0.136 4.421 4.556 0.002 0.000 0.292 15 H C 1.485 176.853 175.328 0.067 0.000 1.068 15 H CA 0.659 56.745 56.048 0.064 0.000 1.275 15 H CB -0.233 29.552 29.762 0.039 0.000 1.375 15 H HN 0.270 nan 8.280 nan 0.000 0.563 16 R N -0.019 120.223 120.500 -0.431 0.000 2.334 16 R HA 0.072 4.412 4.340 0.000 0.000 0.216 16 R C -0.194 176.083 176.300 -0.038 0.000 0.905 16 R CA -0.382 55.574 56.100 -0.240 0.000 1.064 16 R CB -0.526 29.587 30.300 -0.312 0.000 1.046 16 R HN 0.193 nan 8.270 nan 0.000 0.508 17 F N 2.679 122.561 119.950 -0.113 0.000 2.438 17 F HA 0.140 4.666 4.527 -0.002 0.000 0.360 17 F C 0.822 176.601 175.800 -0.034 0.000 1.118 17 F CA -0.462 57.501 58.000 -0.062 0.000 1.164 17 F CB 0.229 39.200 39.000 -0.049 0.000 1.131 17 F HN -0.028 nan 8.300 nan 0.000 0.527 18 K N 2.640 122.645 120.400 -0.659 0.000 1.673 18 K HA -0.370 3.950 4.320 0.000 0.000 0.127 18 K C 0.281 176.741 176.600 -0.233 0.000 1.035 18 K CA 2.010 57.990 56.287 -0.511 0.000 0.314 18 K CB -0.862 31.198 32.500 -0.733 0.000 0.670 18 K HN 0.631 nan 8.250 nan 0.000 0.842 19 N N 1.112 119.709 118.700 -0.172 0.000 2.234 19 N HA 0.036 4.776 4.740 0.000 0.000 0.227 19 N C 0.888 176.390 175.510 -0.012 0.000 1.151 19 N CA 0.114 53.123 53.050 -0.068 0.000 0.865 19 N CB 0.874 39.328 38.487 -0.055 0.000 1.066 19 N HN 0.239 nan 8.380 nan 0.000 0.515 20 K N 1.616 122.026 120.400 0.016 0.000 2.057 20 K HA 0.002 4.322 4.320 0.000 0.000 0.207 20 K C 1.769 178.421 176.600 0.085 0.000 1.049 20 K CA 1.372 57.709 56.287 0.083 0.000 0.931 20 K CB -0.697 31.906 32.500 0.172 0.000 0.714 20 K HN 0.155 nan 8.250 nan 0.000 0.440 21 G N 0.126 108.984 108.800 0.097 0.000 2.679 21 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 21 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 21 G C 0.439 175.385 174.900 0.077 0.000 1.137 21 G CA 0.063 45.241 45.100 0.129 0.000 0.787 21 G HN 0.250 nan 8.290 nan 0.000 0.534 22 K N 1.974 122.402 120.400 0.047 0.000 3.165 22 K HA 0.102 4.422 4.320 0.000 0.000 0.259 22 K C -0.101 176.513 176.600 0.024 0.000 1.282 22 K CA -0.238 56.066 56.287 0.029 0.000 1.259 22 K CB 0.127 32.635 32.500 0.014 0.000 1.546 22 K HN 0.508 nan 8.250 nan 0.000 0.384 23 D N -0.597 119.821 120.400 0.029 0.000 2.478 23 D HA -0.017 4.624 4.640 0.000 0.000 0.274 23 D C 1.088 177.397 176.300 0.015 0.000 1.234 23 D CA -0.320 53.694 54.000 0.023 0.000 1.069 23 D CB 0.560 41.377 40.800 0.027 0.000 1.113 23 D HN 0.043 nan 8.370 nan 0.000 0.571 24 S N -0.961 114.746 115.700 0.012 0.000 2.368 24 S HA -0.172 4.299 4.470 0.000 0.000 0.224 24 S C 1.958 176.562 174.600 0.006 0.000 1.029 24 S CA 1.579 59.784 58.200 0.008 0.000 0.988 24 S CB -1.075 62.129 63.200 0.007 0.000 0.838 24 S HN 0.594 nan 8.310 nan 0.000 0.462 25 T N 2.036 116.593 114.554 0.006 0.000 2.746 25 T HA -0.093 4.257 4.350 0.000 0.000 0.267 25 T C 1.858 176.558 174.700 -0.000 0.000 1.039 25 T CA 1.865 63.966 62.100 0.002 0.000 1.142 25 T CB -0.483 68.385 68.868 -0.000 0.000 0.866 25 T HN 0.663 nan 8.240 nan 0.000 0.444 26 E N 0.610 120.812 120.200 0.003 0.000 2.106 26 E HA -0.046 4.304 4.350 0.000 0.000 0.192 26 E C 2.029 178.631 176.600 0.004 0.000 0.984 26 E CA 1.078 57.480 56.400 0.003 0.000 0.806 26 E CB -0.265 29.442 29.700 0.012 0.000 0.750 26 E HN 0.273 nan 8.360 nan 0.000 0.458 27 M N 0.023 119.627 119.600 0.006 0.000 2.200 27 M HA 0.012 4.492 4.480 0.000 0.000 0.265 27 M C 2.371 178.672 176.300 0.002 0.000 1.066 27 M CA 1.306 56.609 55.300 0.005 0.000 1.127 27 M CB -0.810 31.793 32.600 0.005 0.000 1.379 27 M HN 0.170 nan 8.290 nan 0.000 0.420 28 R N 0.345 120.846 120.500 0.002 0.000 2.081 28 R HA -0.139 4.201 4.340 0.000 0.000 0.235 28 R C 2.405 178.705 176.300 -0.001 0.000 1.131 28 R CA 1.482 57.582 56.100 0.000 0.000 0.960 28 R CB -0.192 30.108 30.300 -0.000 0.000 0.856 28 R HN 0.237 nan 8.270 nan 0.000 0.436 29 R N 0.433 120.932 120.500 -0.002 0.000 2.091 29 R HA -0.155 4.185 4.340 0.000 0.000 0.238 29 R C 2.216 178.515 176.300 -0.002 0.000 1.136 29 R CA 1.857 57.955 56.100 -0.004 0.000 0.959 29 R CB -0.101 30.195 30.300 -0.007 0.000 0.856 29 R HN 0.259 nan 8.270 nan 0.000 0.437 30 R N -0.379 120.121 120.500 -0.001 0.000 2.092 30 R HA -0.085 4.255 4.340 0.000 0.000 0.231 30 R C 2.504 178.805 176.300 0.000 0.000 1.119 30 R CA 1.330 57.430 56.100 0.001 0.000 0.970 30 R CB -0.275 30.026 30.300 0.002 0.000 0.864 30 R HN 0.214 nan 8.270 nan 0.000 0.440 31 R N 0.754 121.254 120.500 0.000 0.000 2.091 31 R HA -0.097 4.243 4.340 0.000 0.000 0.238 31 R C 2.205 178.505 176.300 -0.000 0.000 1.136 31 R CA 1.447 57.547 56.100 0.000 0.000 0.959 31 R CB -0.210 30.090 30.300 0.000 0.000 0.856 31 R HN 0.197 nan 8.270 nan 0.000 0.437 32 I N 0.126 120.696 120.570 -0.001 0.000 2.315 32 I HA -0.249 3.921 4.170 0.000 0.000 0.248 32 I C 2.426 178.542 176.117 -0.001 0.000 1.117 32 I CA 1.200 62.499 61.300 -0.001 0.000 1.404 32 I CB -0.307 37.692 38.000 -0.002 0.000 1.071 32 I HN 0.347 nan 8.210 nan 0.000 0.419 33 E N 0.931 121.130 120.200 -0.001 0.000 2.051 33 E HA -0.200 4.150 4.350 0.000 0.000 0.192 33 E C 2.343 178.943 176.600 -0.001 0.000 0.991 33 E CA 1.500 57.899 56.400 -0.001 0.000 0.799 33 E CB 0.133 29.833 29.700 -0.001 0.000 0.748 33 E HN 0.228 nan 8.360 nan 0.000 0.449 34 V N 2.048 121.962 119.914 -0.000 0.000 2.392 34 V HA -0.278 3.842 4.120 0.000 0.000 0.249 34 V C 2.125 178.218 176.094 -0.000 0.000 1.059 34 V CA 1.790 64.090 62.300 -0.000 0.000 1.051 34 V CB -0.587 31.236 31.823 -0.000 0.000 0.658 34 V HN 0.333 nan 8.190 nan 0.000 0.455 35 N N 0.064 118.764 118.700 -0.000 0.000 2.080 35 N HA -0.109 4.632 4.740 0.000 0.000 0.189 35 N C 1.863 177.373 175.510 -0.001 0.000 1.036 35 N CA 1.475 54.525 53.050 -0.001 0.000 0.846 35 N CB -0.447 38.040 38.487 -0.001 0.000 1.015 35 N HN 0.329 nan 8.380 nan 0.000 0.423 36 V N 1.794 121.708 119.914 -0.001 0.000 2.282 36 V HA -0.226 3.894 4.120 0.000 0.000 0.249 36 V C 2.355 178.448 176.094 -0.001 0.000 1.057 36 V CA 1.813 64.112 62.300 -0.001 0.000 1.032 36 V CB -0.509 31.314 31.823 -0.001 0.000 0.645 36 V HN 0.421 nan 8.190 nan 0.000 0.447 37 E N -0.567 119.633 120.200 -0.000 0.000 2.204 37 E HA -0.212 4.138 4.350 0.000 0.000 0.194 37 E C 2.086 178.686 176.600 -0.000 0.000 0.989 37 E CA 0.818 57.218 56.400 -0.000 0.000 0.824 37 E CB -0.018 29.682 29.700 -0.000 0.000 0.756 37 E HN 0.453 nan 8.360 nan 0.000 0.477 38 L N 0.972 122.195 121.223 -0.000 0.000 2.217 38 L HA -0.033 4.307 4.340 0.000 0.000 0.211 38 L C 2.173 179.043 176.870 -0.000 0.000 1.107 38 L CA 1.311 56.151 54.840 -0.000 0.000 0.783 38 L CB -0.139 41.920 42.059 -0.000 0.000 0.919 38 L HN 0.002 nan 8.230 nan 0.000 0.442 39 R N -0.784 119.716 120.500 -0.000 0.000 2.075 39 R HA -0.121 4.219 4.340 0.000 0.000 0.232 39 R C 2.211 178.510 176.300 -0.000 0.000 1.126 39 R CA 1.236 57.335 56.100 -0.000 0.000 0.963 39 R CB -0.202 30.097 30.300 -0.001 0.000 0.858 39 R HN 0.321 nan 8.270 nan 0.000 0.435 40 K N 0.562 120.962 120.400 -0.000 0.000 1.991 40 K HA -0.133 4.187 4.320 0.000 0.000 0.212 40 K C 2.215 178.815 176.600 -0.000 0.000 1.049 40 K CA 1.533 57.819 56.287 -0.000 0.000 0.932 40 K CB -0.277 32.223 32.500 -0.000 0.000 0.717 40 K HN 0.129 nan 8.250 nan 0.000 0.441 41 A N 1.629 124.449 122.820 -0.000 0.000 1.927 41 A HA -0.276 4.044 4.320 0.000 0.000 0.220 41 A C 2.006 179.590 177.584 -0.000 0.000 1.185 41 A CA 2.030 54.067 52.037 -0.000 0.000 0.639 41 A CB -0.378 18.622 19.000 -0.000 0.000 0.820 41 A HN 0.154 nan 8.150 nan 0.000 0.451 42 K N -0.295 120.105 120.400 -0.000 0.000 2.007 42 K HA -0.010 4.310 4.320 0.000 0.000 0.206 42 K C 2.107 178.706 176.600 -0.000 0.000 1.047 42 K CA 1.682 57.969 56.287 -0.000 0.000 0.937 42 K CB -0.183 32.317 32.500 -0.000 0.000 0.718 42 K HN 0.478 nan 8.250 nan 0.000 0.438 43 K N 0.533 120.933 120.400 -0.000 0.000 2.026 43 K HA -0.122 4.198 4.320 0.000 0.000 0.208 43 K C 1.598 178.198 176.600 -0.000 0.000 1.048 43 K CA 1.609 57.896 56.287 -0.000 0.000 0.929 43 K CB -0.095 32.404 32.500 -0.000 0.000 0.713 43 K HN 0.183 nan 8.250 nan 0.000 0.439 44 D N 0.787 121.187 120.400 -0.000 0.000 2.144 44 D HA -0.171 4.469 4.640 0.000 0.000 0.199 44 D C 1.541 177.841 176.300 -0.000 0.000 0.984 44 D CA 1.097 55.097 54.000 -0.000 0.000 0.834 44 D CB -0.098 40.702 40.800 -0.000 0.000 0.955 44 D HN 0.234 nan 8.370 nan 0.000 0.465 45 D N 0.254 120.654 120.400 -0.000 0.000 2.323 45 D HA -0.087 4.553 4.640 0.000 0.000 0.209 45 D C 1.789 178.088 176.300 -0.000 0.000 0.973 45 D CA 0.322 54.322 54.000 -0.000 0.000 0.874 45 D CB 0.424 41.224 40.800 -0.000 0.000 0.930 45 D HN 0.217 nan 8.370 nan 0.000 0.521 46 Q N -0.760 119.040 119.800 -0.000 0.000 2.212 46 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 46 Q C 1.978 177.978 176.000 -0.000 0.000 0.950 46 Q CA 0.406 56.209 55.803 -0.000 0.000 0.863 46 Q CB 0.264 29.002 28.738 -0.000 0.000 0.944 46 Q HN 0.107 nan 8.270 nan 0.000 0.465 47 M N 0.164 119.764 119.600 -0.000 0.000 2.236 47 M HA -0.063 4.417 4.480 0.000 0.000 0.266 47 M C 2.052 178.352 176.300 -0.000 0.000 1.070 47 M CA 0.914 56.214 55.300 -0.000 0.000 1.137 47 M CB -0.672 31.928 32.600 -0.000 0.000 1.378 47 M HN 0.318 nan 8.290 nan 0.000 0.426 48 L N 0.113 121.336 121.223 -0.000 0.000 2.362 48 L HA -0.159 4.181 4.340 0.000 0.000 0.219 48 L C 1.825 178.695 176.870 -0.000 0.000 1.134 48 L CA 1.293 56.133 54.840 -0.000 0.000 0.807 48 L CB -0.105 41.953 42.059 -0.000 0.000 0.927 48 L HN 0.198 nan 8.230 nan 0.000 0.447 49 K N -1.056 119.344 120.400 -0.000 0.000 2.374 49 K HA 0.080 4.400 4.320 0.000 0.000 0.196 49 K C 1.754 178.354 176.600 -0.000 0.000 1.023 49 K CA -0.037 56.250 56.287 -0.000 0.000 1.103 49 K CB 0.441 32.941 32.500 -0.000 0.000 0.848 49 K HN 0.310 nan 8.250 nan 0.000 0.528 50 R N 0.390 120.890 120.500 -0.000 0.000 2.074 50 R HA 0.105 4.446 4.340 0.000 0.000 0.218 50 R C 2.081 178.381 176.300 -0.000 0.000 1.137 50 R CA 0.621 56.720 56.100 -0.000 0.000 0.998 50 R CB 0.133 30.433 30.300 -0.000 0.000 0.895 50 R HN 0.009 nan 8.270 nan 0.000 0.442 51 R N 0.695 121.195 120.500 -0.000 0.000 2.092 51 R HA 0.041 4.381 4.340 0.000 0.000 0.231 51 R C -0.143 176.157 176.300 -0.000 0.000 1.119 51 R CA 0.641 56.741 56.100 -0.000 0.000 0.970 51 R CB -0.163 30.137 30.300 -0.000 0.000 0.864 51 R HN 0.204 nan 8.270 nan 0.000 0.440 52 N N -0.387 118.313 118.700 -0.000 0.000 2.781 52 N HA -0.103 4.637 4.740 0.000 0.000 0.267 52 N C -1.247 174.263 175.510 -0.000 0.000 1.172 52 N CA 0.545 53.595 53.050 -0.000 0.000 0.659 52 N CB -0.954 37.533 38.487 -0.000 0.000 0.941 52 N HN -0.010 nan 8.380 nan 0.000 0.563 53 V N -0.690 119.224 119.914 -0.000 0.000 3.084 53 V HA 0.565 4.685 4.120 0.000 0.000 0.311 53 V C 1.247 177.341 176.094 -0.000 0.000 1.311 53 V CA -0.594 61.706 62.300 -0.000 0.000 1.062 53 V CB 1.399 33.222 31.823 -0.000 0.000 1.113 53 V HN 0.521 nan 8.190 nan 0.000 0.468 54 S N 0.000 115.700 115.700 -0.000 0.000 0.000 54 S HA 0.000 4.470 4.470 0.000 0.000 0.000 54 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 54 S CB 0.000 63.200 63.200 0.000 0.000 0.000 54 S HN 0.000 nan 8.310 nan 0.000 0.000