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 2qbc_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 45.102 45.100 0.004 0.000 0.502 4 I N -1.147 119.425 120.570 0.005 0.000 3.419 4 I HA -0.231 3.939 4.170 0.000 0.000 0.221 4 I C 0.130 176.251 176.117 0.006 0.000 0.504 4 I CA 1.712 63.015 61.300 0.005 0.000 1.341 4 I CB -0.789 37.214 38.000 0.005 0.000 1.099 4 I HN 0.242 nan 8.210 nan 0.000 0.328 5 R N 2.207 122.711 120.500 0.007 0.000 3.752 5 R HA 0.386 4.726 4.340 0.000 0.000 0.291 5 R C 0.031 176.337 176.300 0.010 0.000 1.433 5 R CA -0.527 55.578 56.100 0.008 0.000 1.518 5 R CB 0.187 30.491 30.300 0.007 0.000 1.413 5 R HN 0.501 nan 8.270 nan 0.000 0.676 6 E N 1.694 121.900 120.200 0.010 0.000 2.459 6 E HA -0.038 4.312 4.350 0.000 0.000 0.264 6 E C 0.509 177.119 176.600 0.016 0.000 1.055 6 E CA 0.470 56.878 56.400 0.012 0.000 0.957 6 E CB 0.649 30.356 29.700 0.012 0.000 0.952 6 E HN -0.070 nan 8.360 nan 0.000 0.448 7 K N 1.194 121.605 120.400 0.019 0.000 2.143 7 K HA 0.336 4.656 4.320 0.000 0.000 0.239 7 K C 0.080 176.700 176.600 0.032 0.000 1.048 7 K CA -0.252 56.051 56.287 0.026 0.000 0.867 7 K CB 0.539 33.056 32.500 0.029 0.000 1.088 7 K HN 0.340 nan 8.250 nan 0.000 0.510 8 I N 1.082 121.680 120.570 0.046 0.000 2.746 8 I HA 0.037 4.207 4.170 0.000 0.000 0.290 8 I C -1.362 174.809 176.117 0.090 0.000 1.600 8 I CA -0.831 60.502 61.300 0.056 0.000 1.019 8 I CB 2.016 40.044 38.000 0.046 0.000 1.426 8 I HN 0.573 nan 8.210 nan 0.000 0.460 9 K N 6.156 126.624 120.400 0.113 0.000 2.221 9 K HA 0.572 4.892 4.320 0.000 0.000 0.258 9 K C -1.646 175.074 176.600 0.200 0.000 0.944 9 K CA -0.689 55.720 56.287 0.204 0.000 0.823 9 K CB 2.236 34.870 32.500 0.224 0.000 1.113 9 K HN 0.308 nan 8.250 nan 0.000 0.431 10 L N 3.368 124.746 121.223 0.259 0.000 2.264 10 L HA 0.240 4.580 4.340 0.000 0.000 0.287 10 L C -0.240 176.894 176.870 0.440 0.000 1.039 10 L CA -0.702 54.300 54.840 0.270 0.000 0.829 10 L CB 1.214 43.381 42.059 0.180 0.000 1.211 10 L HN 0.416 nan 8.230 nan 0.000 0.427 11 V N 1.239 121.373 119.914 0.366 0.000 2.881 11 V HA 0.359 4.479 4.120 0.000 0.000 0.303 11 V C 0.776 177.128 176.094 0.430 0.000 1.070 11 V CA -0.620 61.897 62.300 0.362 0.000 1.074 11 V CB 1.477 33.387 31.823 0.145 0.000 1.012 11 V HN 0.796 nan 8.190 nan 0.000 0.482 12 S N 1.488 117.362 115.700 0.290 0.000 2.513 12 S HA 0.167 4.637 4.470 0.000 0.000 0.276 12 S C 1.401 175.916 174.600 -0.142 0.000 1.254 12 S CA -0.062 58.035 58.200 -0.171 0.000 1.053 12 S CB 1.163 64.318 63.200 -0.075 0.000 0.958 12 S HN 1.061 nan 8.310 nan 0.000 0.491 13 S N 4.480 120.038 115.700 -0.237 0.000 2.419 13 S HA 0.064 4.534 4.470 0.000 0.000 0.233 13 S C 1.003 175.544 174.600 -0.098 0.000 1.016 13 S CA 0.433 58.559 58.200 -0.124 0.000 0.974 13 S CB -0.765 62.363 63.200 -0.121 0.000 0.786 13 S HN 1.081 nan 8.310 nan 0.000 0.492 14 A N 1.209 123.950 122.820 -0.132 0.000 2.425 14 A HA 0.584 4.904 4.320 0.000 0.000 0.242 14 A C 1.671 179.227 177.584 -0.046 0.000 1.077 14 A CA 0.008 51.994 52.037 -0.086 0.000 0.781 14 A CB -0.470 18.467 19.000 -0.104 0.000 1.020 14 A HN 0.421 nan 8.150 nan 0.000 0.494 15 G N 0.446 109.227 108.800 -0.031 0.000 2.475 15 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 15 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 15 G C 1.078 175.976 174.900 -0.002 0.000 1.125 15 G CA 1.478 46.569 45.100 -0.016 0.000 0.755 15 G HN 1.069 nan 8.290 nan 0.000 0.565 16 T N -0.316 114.238 114.554 0.000 0.000 2.856 16 T HA 0.321 4.671 4.350 0.000 0.000 0.329 16 T C 1.649 176.389 174.700 0.065 0.000 1.094 16 T CA 0.672 62.789 62.100 0.029 0.000 1.112 16 T CB 1.063 69.947 68.868 0.028 0.000 1.009 16 T HN 0.128 nan 8.240 nan 0.000 0.550 17 G N 1.796 110.648 108.800 0.088 0.000 3.042 17 G HA2 0.049 4.009 3.960 0.000 0.000 0.212 17 G HA3 0.049 4.009 3.960 0.000 0.000 0.212 17 G C 0.674 175.707 174.900 0.221 0.000 1.166 17 G CA -0.115 45.044 45.100 0.099 0.000 0.767 17 G HN 0.955 nan 8.290 nan 0.000 0.546 18 H N 0.587 119.752 119.070 0.157 0.000 2.998 18 H HA 0.237 4.793 4.556 0.000 0.000 0.353 18 H C -0.319 175.252 175.328 0.405 0.000 1.099 18 H CA 0.687 56.859 56.048 0.207 0.000 1.393 18 H CB 0.222 30.017 29.762 0.055 0.000 1.343 18 H HN 0.161 nan 8.280 nan 0.000 0.609 19 F N 1.938 121.595 119.950 -0.488 0.000 2.773 19 F HA 0.442 4.969 4.527 0.000 0.000 0.314 19 F C -2.303 173.201 175.800 -0.494 0.000 1.160 19 F CA -1.352 56.562 58.000 -0.143 0.000 0.920 19 F CB 0.482 39.459 39.000 -0.039 0.000 1.323 19 F HN 0.319 nan 8.300 nan 0.000 0.457 20 Y N -0.348 119.799 120.300 -0.255 0.000 2.621 20 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 20 Y C 0.039 175.843 175.900 -0.161 0.000 1.074 20 Y CA -0.719 57.168 58.100 -0.354 0.000 1.149 20 Y CB 2.236 40.477 38.460 -0.366 0.000 1.302 20 Y HN 0.869 nan 8.280 nan 0.000 0.501 21 T N 0.547 115.115 114.554 0.024 0.000 2.921 21 T HA 0.597 4.947 4.350 0.000 0.000 0.297 21 T C -0.975 173.751 174.700 0.044 0.000 1.013 21 T CA -0.246 61.883 62.100 0.048 0.000 0.990 21 T CB 1.106 69.975 68.868 0.002 0.000 1.023 21 T HN 0.817 nan 8.240 nan 0.000 0.447 22 T N 1.788 116.371 114.554 0.047 0.000 2.711 22 T HA 0.727 5.077 4.350 0.000 0.000 0.302 22 T C -0.808 173.908 174.700 0.028 0.000 1.373 22 T CA -0.106 62.010 62.100 0.027 0.000 1.000 22 T CB 1.306 70.183 68.868 0.014 0.000 1.483 22 T HN 0.923 nan 8.240 nan 0.000 0.499 23 T N 0.319 114.884 114.554 0.018 0.000 2.952 23 T HA 0.817 5.167 4.350 0.000 0.000 0.286 23 T C -0.583 174.126 174.700 0.015 0.000 1.024 23 T CA -0.805 61.306 62.100 0.017 0.000 1.029 23 T CB 1.817 70.692 68.868 0.013 0.000 1.094 23 T HN 0.807 nan 8.240 nan 0.000 0.515 24 K N 0.071 120.480 120.400 0.015 0.000 2.533 24 K HA 0.386 4.706 4.320 0.000 0.000 0.272 24 K C -1.217 175.390 176.600 0.011 0.000 0.985 24 K CA -0.827 55.468 56.287 0.014 0.000 0.876 24 K CB 1.808 34.319 32.500 0.017 0.000 1.452 24 K HN 0.601 nan 8.250 nan 0.000 0.439 25 N N 2.414 121.120 118.700 0.010 0.000 2.914 25 N HA 0.060 4.800 4.740 0.000 0.000 0.304 25 N C 0.159 175.674 175.510 0.008 0.000 1.727 25 N CA 0.043 53.098 53.050 0.008 0.000 0.986 25 N CB 0.804 39.295 38.487 0.007 0.000 1.297 25 N HN 0.601 nan 8.380 nan 0.000 0.490 26 K N 0.994 121.400 120.400 0.009 0.000 2.189 26 K HA -0.095 4.225 4.320 0.000 0.000 0.207 26 K C 1.561 178.166 176.600 0.007 0.000 1.046 26 K CA 1.404 57.696 56.287 0.009 0.000 0.928 26 K CB 0.107 32.613 32.500 0.010 0.000 0.720 26 K HN 0.235 nan 8.250 nan 0.000 0.458 27 R N -0.596 119.908 120.500 0.007 0.000 2.185 27 R HA -0.121 4.219 4.340 0.000 0.000 0.247 27 R C 1.755 178.058 176.300 0.005 0.000 1.159 27 R CA 1.893 57.997 56.100 0.006 0.000 0.988 27 R CB -0.732 29.571 30.300 0.005 0.000 0.871 27 R HN 0.666 nan 8.270 nan 0.000 0.458 28 T N -3.906 110.652 114.554 0.006 0.000 3.041 28 T HA 0.207 4.557 4.350 0.000 0.000 0.276 28 T C 0.429 175.133 174.700 0.006 0.000 0.948 28 T CA -0.463 61.640 62.100 0.005 0.000 0.885 28 T CB 0.553 69.424 68.868 0.005 0.000 1.175 28 T HN -0.166 nan 8.240 nan 0.000 0.529 29 K N 2.076 122.480 120.400 0.007 0.000 3.022 29 K HA 0.354 4.674 4.320 0.000 0.000 0.178 29 K C -2.801 173.805 176.600 0.009 0.000 1.089 29 K CA -1.949 54.343 56.287 0.008 0.000 0.916 29 K CB 1.270 33.775 32.500 0.009 0.000 1.159 29 K HN 0.145 nan 8.250 nan 0.000 0.592 30 P HA -0.099 nan 4.420 nan 0.000 0.269 30 P C -0.461 176.846 177.300 0.010 0.000 1.376 30 P CA 0.693 63.799 63.100 0.009 0.000 0.775 30 P CB 0.034 31.738 31.700 0.007 0.000 1.345 31 E N -0.310 119.897 120.200 0.012 0.000 2.081 31 E HA 0.251 4.601 4.350 0.000 0.000 0.276 31 E C -0.322 176.288 176.600 0.017 0.000 0.950 31 E CA -1.265 55.143 56.400 0.013 0.000 0.776 31 E CB 0.861 30.569 29.700 0.012 0.000 1.094 31 E HN -0.155 nan 8.360 nan 0.000 0.402 32 K N 2.071 122.483 120.400 0.019 0.000 2.440 32 K HA -0.031 4.289 4.320 0.000 0.000 0.275 32 K C -0.071 176.546 176.600 0.029 0.000 1.082 32 K CA -0.041 56.260 56.287 0.025 0.000 1.135 32 K CB -0.217 32.298 32.500 0.025 0.000 0.864 32 K HN 0.537 nan 8.250 nan 0.000 0.479 33 L N 3.605 124.848 121.223 0.033 0.000 2.380 33 L HA 0.240 4.580 4.340 0.000 0.000 0.273 33 L C -0.505 176.395 176.870 0.050 0.000 1.138 33 L CA 0.536 55.397 54.840 0.035 0.000 0.832 33 L CB 0.471 42.548 42.059 0.030 0.000 1.124 33 L HN 0.747 nan 8.230 nan 0.000 0.454 34 E N 5.498 125.727 120.200 0.048 0.000 2.356 34 E HA 0.482 4.832 4.350 0.000 0.000 0.275 34 E C -0.210 176.424 176.600 0.056 0.000 0.904 34 E CA -0.548 55.892 56.400 0.067 0.000 0.757 34 E CB 1.868 31.601 29.700 0.056 0.000 1.232 34 E HN 0.760 nan 8.360 nan 0.000 0.442 35 L N -1.576 119.692 121.223 0.075 0.000 3.923 35 L HA 0.409 4.749 4.340 0.000 0.000 0.374 35 L C -0.879 176.034 176.870 0.073 0.000 1.137 35 L CA -0.705 54.165 54.840 0.049 0.000 1.351 35 L CB 0.127 42.189 42.059 0.006 0.000 1.720 35 L HN 0.519 nan 8.230 nan 0.000 0.634 36 K N 2.274 122.759 120.400 0.142 0.000 6.958 36 K HA -0.091 4.229 4.320 0.000 0.000 0.778 36 K C -0.975 175.718 176.600 0.155 0.000 2.415 36 K CA 1.143 57.537 56.287 0.177 0.000 1.749 36 K CB -0.512 32.053 32.500 0.109 0.000 2.102 36 K HN 0.509 nan 8.250 nan 0.000 0.285 37 K N 1.115 121.694 120.400 0.298 0.000 1.961 37 K HA 0.559 4.879 4.320 0.000 0.000 0.247 37 K C -0.943 175.593 176.600 -0.108 0.000 0.976 37 K CA -1.037 55.203 56.287 -0.077 0.000 0.828 37 K CB 0.537 32.682 32.500 -0.591 0.000 1.585 37 K HN 0.241 nan 8.250 nan 0.000 0.537 38 F N 2.277 122.053 119.950 -0.289 0.000 2.420 38 F HA 0.236 4.763 4.527 0.000 0.000 0.342 38 F C -0.553 175.339 175.800 0.154 0.000 1.113 38 F CA -0.971 56.912 58.000 -0.196 0.000 1.059 38 F CB 1.052 39.989 39.000 -0.105 0.000 1.128 38 F HN 0.265 nan 8.300 nan 0.000 0.475 39 D N 8.465 128.463 120.400 -0.671 0.000 2.477 39 D HA 0.278 4.918 4.640 0.000 0.000 0.239 39 D C -2.080 173.545 176.300 -1.125 0.000 1.102 39 D CA -2.037 51.511 54.000 -0.753 0.000 0.901 39 D CB 1.700 42.282 40.800 -0.364 0.000 1.026 39 D HN 0.260 nan 8.370 nan 0.000 0.515 40 P HA -0.188 nan 4.420 nan 0.000 0.217 40 P C 1.597 178.689 177.300 -0.346 0.000 1.148 40 P CA 0.697 63.424 63.100 -0.621 0.000 0.834 40 P CB 0.514 32.058 31.700 -0.260 0.000 0.783 41 V N -0.990 118.732 119.914 -0.320 0.000 2.307 41 V HA -0.154 3.966 4.120 0.000 0.000 0.245 41 V C 2.187 178.202 176.094 -0.133 0.000 1.045 41 V CA 1.825 64.040 62.300 -0.142 0.000 1.024 41 V CB -0.938 30.848 31.823 -0.060 0.000 0.651 41 V HN -0.018 nan 8.190 nan 0.000 0.449 42 V N -0.928 118.871 119.914 -0.192 0.000 3.506 42 V HA 0.158 4.278 4.120 0.000 0.000 0.263 42 V C 1.188 177.222 176.094 -0.101 0.000 1.203 42 V CA 0.142 62.368 62.300 -0.123 0.000 1.133 42 V CB -0.753 31.000 31.823 -0.116 0.000 0.802 42 V HN 0.576 nan 8.190 nan 0.000 0.459 43 R N 0.249 120.626 120.500 -0.205 0.000 3.516 43 R HA -0.175 4.165 4.340 0.000 0.000 0.271 43 R C -0.140 176.301 176.300 0.235 0.000 1.098 43 R CA 0.563 56.662 56.100 -0.002 0.000 0.732 43 R CB -1.503 28.869 30.300 0.121 0.000 1.152 43 R HN 0.500 nan 8.270 nan 0.000 0.455 44 Q N -0.016 119.845 119.800 0.103 0.000 2.295 44 Q HA 0.199 4.539 4.340 0.000 0.000 0.268 44 Q C -1.149 175.028 176.000 0.296 0.000 1.010 44 Q CA -0.736 55.234 55.803 0.277 0.000 0.856 44 Q CB 1.506 30.320 28.738 0.126 0.000 1.349 44 Q HN 0.206 nan 8.270 nan 0.000 0.412 45 H N 0.679 119.923 119.070 0.290 0.000 3.046 45 H HA 0.303 4.859 4.556 0.000 0.000 0.303 45 H C -0.003 175.386 175.328 0.101 0.000 1.002 45 H CA 0.565 56.761 56.048 0.246 0.000 1.460 45 H CB 0.483 30.366 29.762 0.203 0.000 1.493 45 H HN 0.228 nan 8.280 nan 0.000 0.559 46 V N 4.386 124.343 119.914 0.070 0.000 3.105 46 V HA 0.379 4.499 4.120 0.000 0.000 0.311 46 V C -0.511 175.524 176.094 -0.099 0.000 1.287 46 V CA -0.990 61.284 62.300 -0.043 0.000 1.066 46 V CB 2.018 33.750 31.823 -0.151 0.000 1.105 46 V HN 0.542 nan 8.190 nan 0.000 0.462 47 I N 1.775 122.263 120.570 -0.135 0.000 2.519 47 I HA 0.344 4.514 4.170 0.000 0.000 0.287 47 I C -1.153 174.828 176.117 -0.227 0.000 1.047 47 I CA 0.427 61.673 61.300 -0.090 0.000 1.381 47 I CB 0.579 38.555 38.000 -0.039 0.000 1.417 47 I HN 0.394 nan 8.210 nan 0.000 0.540 48 Y N 5.000 125.323 120.300 0.038 0.000 2.350 48 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 48 Y C 0.181 176.113 175.900 0.052 0.000 0.961 48 Y CA -0.692 57.448 58.100 0.067 0.000 1.100 48 Y CB 1.762 40.269 38.460 0.079 0.000 1.179 48 Y HN 0.463 nan 8.280 nan 0.000 0.454 49 K N 0.813 121.333 120.400 0.200 0.000 2.209 49 K HA 0.592 4.912 4.320 0.000 0.000 0.252 49 K C -1.088 175.590 176.600 0.131 0.000 1.062 49 K CA -0.771 55.592 56.287 0.126 0.000 1.003 49 K CB 0.764 33.307 32.500 0.072 0.000 1.495 49 K HN 0.475 nan 8.250 nan 0.000 0.641 50 E N -0.919 119.331 120.200 0.084 0.000 6.456 50 E HA -0.101 4.249 4.350 0.000 0.000 0.224 50 E C -2.069 174.575 176.600 0.074 0.000 1.370 50 E CA 1.154 57.596 56.400 0.070 0.000 1.397 50 E CB -1.210 28.534 29.700 0.073 0.000 0.962 50 E HN 0.696 nan 8.360 nan 0.000 0.301 51 A N 5.757 128.609 122.820 0.053 0.000 2.601 51 A HA 0.392 4.712 4.320 0.000 0.000 0.292 51 A C 0.261 177.864 177.584 0.033 0.000 1.284 51 A CA -0.127 51.938 52.037 0.047 0.000 0.893 51 A CB 0.314 19.344 19.000 0.050 0.000 1.440 51 A HN 0.482 nan 8.150 nan 0.000 0.510 52 K N 0.000 120.416 120.400 0.027 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.299 56.287 0.020 0.000 0.000 52 K CB 0.000 32.511 32.500 0.018 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000