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 2kgq_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKCKKVYENY PVSKCQLANQ CNYDCKLDKH ARSGECFYDE KRNLQCICDY DATA SEQUENCE CEY 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 2 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 2 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 3 K N 0.338 120.725 120.400 -0.022 0.000 2.103 3 K HA -0.217 4.066 4.320 -0.063 0.000 0.207 3 K C -0.003 176.567 176.600 -0.049 0.000 1.048 3 K CA 2.592 58.853 56.287 -0.044 0.000 0.930 3 K CB -0.091 32.386 32.500 -0.037 0.000 0.716 3 K HN 0.134 8.373 8.250 -0.018 0.000 0.444 4 C N -5.364 113.950 119.300 0.023 0.000 2.697 4 C HA -0.023 4.484 4.460 0.079 0.000 0.267 4 C C -0.894 174.235 174.990 0.231 0.000 1.278 4 C CA -1.301 57.790 59.018 0.120 0.000 1.708 4 C CB -1.703 26.125 27.740 0.148 0.000 1.860 4 C HN 0.034 8.268 8.230 0.027 0.013 0.589 5 K N 0.348 120.828 120.400 0.133 0.000 2.259 5 K HA 0.790 5.442 4.320 0.243 -0.187 0.252 5 K C -0.862 175.807 176.600 0.115 0.000 0.936 5 K CA -2.078 54.302 56.287 0.155 0.000 0.810 5 K CB 2.390 34.933 32.500 0.073 0.000 1.143 5 K HN -0.401 7.660 8.250 0.061 0.226 0.427 6 K N 3.438 123.941 120.400 0.172 0.000 2.637 6 K HA 0.235 4.535 4.320 -0.033 0.000 0.248 6 K C -2.007 174.606 176.600 0.023 0.000 0.971 6 K CA -1.068 55.256 56.287 0.063 0.000 0.858 6 K CB 2.681 35.273 32.500 0.154 0.000 1.170 6 K HN 0.400 8.796 8.250 0.244 0.000 0.443 7 V N 4.065 123.922 119.914 -0.094 0.000 2.488 7 V HA -0.022 4.282 4.120 0.105 -0.121 0.277 7 V C 0.234 176.205 176.094 -0.205 0.000 1.046 7 V CA -0.190 62.087 62.300 -0.038 0.000 0.986 7 V CB -0.057 31.753 31.823 -0.023 0.000 0.989 7 V HN 0.398 8.521 8.190 -0.112 0.000 0.475 8 Y N 8.411 128.771 120.300 0.101 0.000 2.915 8 Y HA 0.059 4.693 4.550 0.139 0.000 0.350 8 Y C -0.406 175.590 175.900 0.160 0.000 1.061 8 Y CA -1.435 56.751 58.100 0.143 0.000 1.179 8 Y CB -1.107 37.436 38.460 0.138 0.000 1.180 8 Y HN 0.858 9.325 8.280 0.312 0.000 0.605 9 E N 1.354 121.656 120.200 0.170 0.000 2.463 9 E HA -0.196 4.445 4.350 0.116 -0.221 0.201 9 E C 0.053 176.720 176.600 0.113 0.000 1.045 9 E CA 2.132 58.603 56.400 0.118 0.000 0.872 9 E CB -0.244 29.489 29.700 0.056 0.000 0.797 9 E HN 0.139 8.548 8.360 0.082 0.000 0.538 10 N N -2.884 115.930 118.700 0.191 0.000 2.313 10 N HA -0.039 4.660 4.740 -0.067 0.000 0.207 10 N C -0.518 174.828 175.510 -0.274 0.000 1.141 10 N CA 0.452 53.512 53.050 0.016 0.000 0.830 10 N CB -0.746 37.795 38.487 0.090 0.000 1.008 10 N HN -0.066 8.418 8.380 0.312 0.083 0.481 11 Y N -1.206 119.146 120.300 0.086 0.000 2.919 11 Y HA 0.179 4.743 4.550 0.022 0.000 0.245 11 Y C -2.995 172.922 175.900 0.027 0.000 0.959 11 Y CA -1.447 56.679 58.100 0.043 0.000 1.118 11 Y CB 1.102 39.576 38.460 0.022 0.000 1.224 11 Y HN -0.529 7.796 8.280 0.253 0.106 0.658 12 P HA 0.236 4.805 4.420 0.057 -0.115 0.292 12 P C -1.378 175.932 177.300 0.016 0.000 1.326 12 P CA -0.911 62.219 63.100 0.050 0.000 0.787 12 P CB 0.289 32.008 31.700 0.032 0.000 0.903 13 V N 5.100 125.020 119.914 0.011 0.000 2.789 13 V HA 0.238 4.355 4.120 -0.005 0.000 0.311 13 V C 1.048 177.134 176.094 -0.014 0.000 1.073 13 V CA -1.659 60.641 62.300 -0.000 0.000 0.921 13 V CB 3.473 35.304 31.823 0.013 0.000 1.009 13 V HN -0.469 7.727 8.190 0.011 0.000 0.426 14 S N 7.108 122.802 115.700 -0.011 0.000 2.402 14 S HA -0.407 4.055 4.470 -0.014 0.000 0.233 14 S C 1.732 176.325 174.600 -0.012 0.000 1.030 14 S CA 3.184 61.378 58.200 -0.010 0.000 1.003 14 S CB -0.472 62.728 63.200 -0.000 0.000 0.813 14 S HN 0.634 8.939 8.310 -0.008 0.000 0.477 15 K N 1.115 121.509 120.400 -0.010 0.000 2.211 15 K HA -0.209 4.104 4.320 -0.012 0.000 0.204 15 K C 2.260 178.849 176.600 -0.018 0.000 1.047 15 K CA 2.526 58.806 56.287 -0.012 0.000 0.935 15 K CB -0.372 32.123 32.500 -0.008 0.000 0.728 15 K HN 0.258 8.482 8.250 -0.007 0.022 0.452 16 C N -2.702 116.582 119.300 -0.025 0.000 2.432 16 C HA -0.156 4.285 4.460 -0.032 0.000 0.282 16 C C 1.791 176.745 174.990 -0.061 0.000 1.388 16 C CA 1.182 60.175 59.018 -0.043 0.000 1.777 16 C CB -2.032 25.676 27.740 -0.053 0.000 1.882 16 C HN 0.307 8.341 8.230 -0.022 0.182 0.520 17 Q N -0.153 119.617 119.800 -0.050 0.000 2.404 17 Q HA -0.362 3.947 4.340 -0.051 0.000 0.214 17 Q C -0.037 175.958 176.000 -0.008 0.000 0.992 17 Q CA 1.777 57.565 55.803 -0.024 0.000 0.899 17 Q CB -0.604 28.143 28.738 0.016 0.000 0.921 17 Q HN -0.075 8.003 8.270 -0.040 0.167 0.453 18 L N 0.465 121.676 121.223 -0.020 0.000 2.259 18 L HA 0.247 4.582 4.340 -0.008 0.000 0.288 18 L C -0.201 176.655 176.870 -0.023 0.000 1.051 18 L CA -1.769 53.062 54.840 -0.016 0.000 0.824 18 L CB -0.344 41.703 42.059 -0.020 0.000 1.206 18 L HN -0.680 7.452 8.230 -0.025 0.083 0.429 19 A N 5.773 128.577 122.820 -0.027 0.000 2.159 19 A HA -0.442 3.836 4.320 -0.070 0.000 0.222 19 A C 0.686 178.266 177.584 -0.007 0.000 1.163 19 A CA 2.893 54.905 52.037 -0.041 0.000 0.664 19 A CB -0.276 18.698 19.000 -0.044 0.000 0.803 19 A HN 0.682 8.821 8.150 -0.018 0.000 0.470 20 N N -4.072 114.637 118.700 0.015 0.000 2.173 20 N HA -0.260 4.636 4.740 0.136 -0.074 0.184 20 N C 2.255 177.836 175.510 0.117 0.000 1.025 20 N CA 2.450 55.546 53.050 0.076 0.000 0.852 20 N CB -0.634 37.855 38.487 0.003 0.000 0.998 20 N HN -0.140 8.160 8.380 -0.003 0.079 0.427 21 Q N 0.886 120.704 119.800 0.031 0.000 2.124 21 Q HA -0.242 4.122 4.340 0.040 0.000 0.202 21 Q C 2.401 178.425 176.000 0.040 0.000 0.977 21 Q CA 2.844 58.666 55.803 0.031 0.000 0.850 21 Q CB -0.695 28.038 28.738 -0.008 0.000 0.901 21 Q HN -0.117 8.072 8.270 -0.001 0.080 0.429 22 C N -0.964 118.338 119.300 0.004 0.000 2.386 22 C HA -0.328 4.112 4.460 -0.033 0.000 0.279 22 C C 2.309 177.276 174.990 -0.037 0.000 1.208 22 C CA 4.369 63.370 59.018 -0.029 0.000 1.747 22 C CB -1.730 25.972 27.740 -0.064 0.000 2.046 22 C HN 0.224 8.440 8.230 -0.005 0.011 0.453 23 N N -0.028 118.653 118.700 -0.032 0.000 2.142 23 N HA -0.331 4.333 4.740 -0.127 0.000 0.186 23 N C 1.904 177.337 175.510 -0.129 0.000 1.023 23 N CA 3.293 56.282 53.050 -0.101 0.000 0.852 23 N CB -1.055 37.353 38.487 -0.131 0.000 0.998 23 N HN -0.656 7.719 8.380 -0.008 0.000 0.424 24 Y N 0.824 121.071 120.300 -0.089 0.000 2.114 24 Y HA -0.466 4.037 4.550 -0.078 0.000 0.284 24 Y C 2.245 178.088 175.900 -0.096 0.000 1.143 24 Y CA 4.805 62.856 58.100 -0.081 0.000 1.135 24 Y CB 0.090 38.512 38.460 -0.063 0.000 0.980 24 Y HN -0.277 8.138 8.280 0.225 0.000 0.499 25 D N -1.318 119.128 120.400 0.076 0.000 2.097 25 D HA -0.299 4.339 4.640 -0.003 0.000 0.195 25 D C 2.140 178.365 176.300 -0.124 0.000 0.989 25 D CA 3.415 57.405 54.000 -0.016 0.000 0.827 25 D CB -0.718 40.076 40.800 -0.010 0.000 0.966 25 D HN 0.386 8.699 8.370 0.110 0.123 0.456 26 C N -0.269 118.941 119.300 -0.149 0.000 2.413 26 C HA -0.430 3.829 4.460 -0.335 0.000 0.276 26 C C 1.881 176.691 174.990 -0.299 0.000 1.236 26 C CA 4.004 62.869 59.018 -0.254 0.000 1.735 26 C CB -1.352 26.266 27.740 -0.203 0.000 2.031 26 C HN 0.166 8.230 8.230 -0.098 0.107 0.474 27 K N -0.503 119.761 120.400 -0.227 0.000 2.063 27 K HA -0.321 3.960 4.320 -0.196 -0.078 0.208 27 K C 2.958 179.427 176.600 -0.220 0.000 1.048 27 K CA 3.211 59.373 56.287 -0.207 0.000 0.928 27 K CB -0.295 32.084 32.500 -0.201 0.000 0.713 27 K HN -0.248 7.781 8.250 -0.191 0.106 0.442 28 L N -2.734 118.372 121.223 -0.194 0.000 2.109 28 L HA -0.339 3.935 4.340 -0.110 0.000 0.207 28 L C 1.258 177.920 176.870 -0.346 0.000 1.086 28 L CA 2.590 57.324 54.840 -0.177 0.000 0.760 28 L CB -0.024 41.984 42.059 -0.086 0.000 0.910 28 L HN -0.481 7.564 8.230 -0.155 0.092 0.437 29 D N -2.703 117.436 120.400 -0.434 0.000 2.527 29 D HA -0.016 4.353 4.640 -0.452 0.000 0.249 29 D C 1.221 177.026 176.300 -0.826 0.000 1.029 29 D CA 1.959 55.623 54.000 -0.561 0.000 0.951 29 D CB 0.552 41.026 40.800 -0.543 0.000 1.093 29 D HN 0.100 8.058 8.370 -0.362 0.195 0.464 30 K N -2.326 117.608 120.400 -0.776 0.000 2.387 30 K HA 0.074 3.983 4.320 -0.686 0.000 0.198 30 K C -0.623 175.731 176.600 -0.410 0.000 1.022 30 K CA -1.445 54.409 56.287 -0.722 0.000 1.128 30 K CB -0.445 31.482 32.500 -0.955 0.000 0.853 30 K HN 0.081 7.843 8.250 -0.650 0.098 0.523 31 H N -6.229 112.708 119.070 -0.222 0.000 2.822 31 H HA -0.416 4.175 4.556 -0.159 -0.130 0.295 31 H C -1.038 174.152 175.328 -0.230 0.000 1.151 31 H CA 0.801 56.748 56.048 -0.168 0.000 1.151 31 H CB -3.181 26.526 29.762 -0.092 0.000 1.343 31 H HN -0.136 7.593 8.280 -0.802 0.069 0.382 32 A N -3.287 119.397 122.820 -0.226 0.000 2.425 32 A HA -0.207 3.804 4.320 -0.515 0.000 0.242 32 A C 0.042 177.446 177.584 -0.301 0.000 1.077 32 A CA 0.568 52.409 52.037 -0.327 0.000 0.781 32 A CB 1.356 20.213 19.000 -0.239 0.000 1.020 32 A HN -0.869 6.990 8.150 -0.268 0.130 0.494 33 R N 0.208 120.489 120.500 -0.366 0.000 2.075 33 R HA -0.178 4.034 4.340 -0.214 0.000 0.226 33 R C 0.608 176.785 176.300 -0.206 0.000 1.114 33 R CA 3.006 58.957 56.100 -0.249 0.000 0.972 33 R CB 0.528 30.698 30.300 -0.216 0.000 0.869 33 R HN -0.112 7.844 8.270 -0.523 0.000 0.437 34 S N -6.405 109.180 115.700 -0.191 0.000 2.787 34 S HA 0.108 4.463 4.470 -0.192 0.000 0.255 34 S C -1.426 173.088 174.600 -0.142 0.000 1.051 34 S CA -0.755 57.340 58.200 -0.176 0.000 1.124 34 S CB 1.989 65.073 63.200 -0.194 0.000 1.104 34 S HN -0.711 7.615 8.310 -0.195 -0.133 0.623 35 G N 1.469 110.192 108.800 -0.127 0.000 2.479 35 G HA2 -0.350 3.579 3.960 -0.051 0.000 0.200 35 G HA3 -0.350 3.546 3.960 -0.106 0.000 0.200 35 G C -0.584 174.280 174.900 -0.060 0.000 0.183 35 G CA 0.918 45.968 45.100 -0.084 0.000 1.081 35 G HN -0.251 7.945 8.290 -0.157 0.000 0.495 36 E N 3.763 123.966 120.200 0.006 0.000 2.176 36 E HA 0.313 4.568 4.350 -0.159 0.000 0.267 36 E C -1.355 175.187 176.600 -0.097 0.000 0.893 36 E CA -1.626 54.734 56.400 -0.067 0.000 0.761 36 E CB 2.584 32.321 29.700 0.061 0.000 1.133 36 E HN -0.380 8.028 8.360 0.079 0.000 0.409 37 C N 3.394 122.494 119.300 -0.334 0.000 2.358 37 C HA 0.766 5.432 4.460 -0.017 -0.216 0.342 37 C C -0.692 173.924 174.990 -0.623 0.000 1.234 37 C CA -0.222 58.630 59.018 -0.276 0.000 1.969 37 C CB 1.076 28.680 27.740 -0.226 0.000 2.346 37 C HN 0.592 8.607 8.230 -0.358 0.000 0.525 38 F N 1.868 121.770 119.950 -0.080 0.000 2.611 38 F HA 0.353 4.936 4.527 0.094 0.000 0.324 38 F C -1.791 173.930 175.800 -0.131 0.000 1.061 38 F CA -2.513 55.482 58.000 -0.008 0.000 0.954 38 F CB 3.773 42.819 39.000 0.076 0.000 1.301 38 F HN 0.314 8.724 8.300 0.184 0.000 0.482 39 Y N -0.503 119.927 120.300 0.216 0.000 2.327 39 Y HA 0.219 4.991 4.550 0.104 -0.159 0.336 39 Y C 0.284 176.257 175.900 0.122 0.000 1.035 39 Y CA -0.783 57.394 58.100 0.128 0.000 1.165 39 Y CB 0.471 38.982 38.460 0.085 0.000 1.181 39 Y HN 0.112 8.844 8.280 0.754 0.000 0.494 40 D N 4.017 124.532 120.400 0.192 0.000 2.539 40 D HA 0.065 4.785 4.640 0.133 0.000 0.276 40 D C 1.141 177.511 176.300 0.117 0.000 1.206 40 D CA -1.814 52.265 54.000 0.133 0.000 1.081 40 D CB 1.009 41.861 40.800 0.086 0.000 1.142 40 D HN -0.035 8.420 8.370 0.142 0.000 0.595 41 E N -1.516 118.731 120.200 0.079 0.000 2.150 41 E HA -0.255 4.135 4.350 0.068 0.000 0.193 41 E C 0.704 177.340 176.600 0.060 0.000 0.985 41 E CA 2.694 59.132 56.400 0.064 0.000 0.814 41 E CB -0.345 29.382 29.700 0.044 0.000 0.752 41 E HN 0.387 8.787 8.360 0.067 0.000 0.466 42 K N -3.867 116.568 120.400 0.058 0.000 2.555 42 K HA -0.066 4.279 4.320 0.041 0.000 0.193 42 K C -0.016 176.622 176.600 0.062 0.000 1.032 42 K CA -0.114 56.202 56.287 0.049 0.000 1.004 42 K CB -0.496 32.027 32.500 0.038 0.000 0.804 42 K HN -0.066 8.392 8.250 0.058 -0.173 0.496 43 R N -6.170 114.385 120.500 0.091 0.000 3.953 43 R HA -0.325 4.124 4.340 0.181 0.000 0.340 43 R C -1.001 175.367 176.300 0.113 0.000 1.195 43 R CA 0.642 56.818 56.100 0.127 0.000 0.929 43 R CB -3.581 26.777 30.300 0.096 0.000 1.402 43 R HN -0.278 7.856 8.270 0.098 0.194 0.540 44 N N -1.188 117.553 118.700 0.068 0.000 2.472 44 N HA 0.065 4.814 4.740 0.015 0.000 0.289 44 N C -1.588 173.890 175.510 -0.052 0.000 1.156 44 N CA -1.434 51.626 53.050 0.016 0.000 0.940 44 N CB 2.095 40.592 38.487 0.017 0.000 1.200 44 N HN 0.044 8.754 8.380 0.071 -0.288 0.511 45 L N 1.826 122.977 121.223 -0.119 0.000 2.295 45 L HA 0.139 4.412 4.340 -0.382 -0.162 0.288 45 L C -0.388 176.437 176.870 -0.076 0.000 1.079 45 L CA -0.479 54.227 54.840 -0.223 0.000 0.830 45 L CB -0.694 41.211 42.059 -0.257 0.000 1.200 45 L HN 0.410 8.591 8.230 -0.080 0.000 0.438 46 Q N 2.122 121.911 119.800 -0.017 0.000 2.294 46 Q HA 0.187 4.574 4.340 0.077 0.000 0.257 46 Q C -0.855 175.220 176.000 0.125 0.000 0.955 46 Q CA -1.693 54.157 55.803 0.078 0.000 0.936 46 Q CB 0.948 29.752 28.738 0.110 0.000 1.188 46 Q HN 0.388 8.635 8.270 -0.037 0.000 0.420 47 C N 6.012 125.399 119.300 0.146 0.000 2.416 47 C HA 0.090 4.614 4.460 0.107 0.000 0.355 47 C C -0.195 174.947 174.990 0.254 0.000 1.211 47 C CA 0.201 59.315 59.018 0.161 0.000 1.699 47 C CB -1.561 26.264 27.740 0.141 0.000 2.310 47 C HN 0.880 9.203 8.230 0.154 0.000 0.539 48 I N 5.495 126.228 120.570 0.272 0.000 2.337 48 I HA 0.423 4.952 4.170 0.289 -0.185 0.285 48 I C -0.246 176.033 176.117 0.269 0.000 1.041 48 I CA -1.309 60.170 61.300 0.297 0.000 1.199 48 I CB 0.570 38.762 38.000 0.320 0.000 1.370 48 I HN 0.650 9.019 8.210 0.265 0.000 0.470 49 C N 9.143 128.624 119.300 0.302 0.000 2.648 49 C HA -0.079 4.419 4.460 0.064 0.000 0.415 49 C C -0.855 174.265 174.990 0.217 0.000 1.366 49 C CA 0.976 60.110 59.018 0.193 0.000 1.756 49 C CB -1.637 26.258 27.740 0.258 0.000 2.549 49 C HN 0.575 9.072 8.230 0.446 0.000 0.597 50 D N 2.759 123.204 120.400 0.076 0.000 2.192 50 D HA 0.522 5.562 4.640 0.296 -0.223 0.246 50 D C -1.285 175.008 176.300 -0.011 0.000 1.042 50 D CA -2.403 51.690 54.000 0.154 0.000 0.847 50 D CB 2.048 42.948 40.800 0.167 0.000 1.186 50 D HN 0.001 8.362 8.370 -0.016 0.000 0.461 51 Y N 1.839 122.194 120.300 0.092 0.000 2.721 51 Y HA 0.223 4.809 4.550 0.060 0.000 0.328 51 Y C 0.124 176.073 175.900 0.082 0.000 1.003 51 Y CA -0.077 58.066 58.100 0.072 0.000 1.275 51 Y CB -0.461 38.034 38.460 0.059 0.000 1.097 51 Y HN 0.314 8.782 8.280 0.497 0.110 0.514 52 C N 2.060 121.457 119.300 0.162 0.000 5.885 52 C HA -0.530 4.011 4.460 0.134 0.000 0.328 52 C C 0.192 175.327 174.990 0.242 0.000 2.433 52 C CA 1.463 60.581 59.018 0.167 0.000 2.197 52 C CB -1.462 26.364 27.740 0.143 0.000 3.236 52 C HN 0.626 8.900 8.230 0.073 0.000 0.260 53 E N 2.049 122.369 120.200 0.199 0.000 2.373 53 E HA 0.005 4.408 4.350 0.088 0.000 0.267 53 E C -0.663 176.090 176.600 0.254 0.000 1.032 53 E CA 1.050 57.540 56.400 0.150 0.000 0.889 53 E CB 0.511 30.257 29.700 0.078 0.000 0.984 53 E HN 0.061 8.478 8.360 0.182 0.052 0.425 54 Y N 0.000 120.342 120.300 0.070 0.000 0.000 54 Y HA 0.000 4.610 4.550 0.100 0.000 0.000 54 Y CA 0.000 58.154 58.100 0.091 0.000 0.000 54 Y CB 0.000 38.519 38.460 0.099 0.000 0.000 54 Y HN 0.000 8.132 8.280 -0.246 0.000 0.000