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 1bq9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK DATA SEQUENCE LED 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.666 177.584 0.137 0.000 1.274 2 A CA 0.000 52.090 52.037 0.088 0.000 0.836 2 A CB 0.000 19.048 19.000 0.080 0.000 0.831 3 K N -0.425 120.011 120.400 0.059 0.000 2.259 3 K HA 0.617 4.946 4.320 0.014 0.000 0.252 3 K C -1.901 174.745 176.600 0.075 0.000 0.936 3 K CA -0.175 56.174 56.287 0.104 0.000 0.810 3 K CB 1.861 34.363 32.500 0.003 0.000 1.143 3 K HN 0.561 nan 8.250 nan 0.000 0.427 4 W N 1.227 122.564 121.300 0.063 0.000 2.883 4 W HA 0.431 5.107 4.660 0.027 0.000 0.335 4 W C -0.839 175.804 176.519 0.207 0.000 1.083 4 W CA -0.682 56.712 57.345 0.081 0.000 1.233 4 W CB 1.525 30.977 29.460 -0.014 0.000 1.412 4 W HN 0.129 nan 8.180 nan 0.000 0.490 5 V N 3.798 123.894 119.914 0.305 0.000 2.472 5 V HA 0.385 4.513 4.120 0.014 0.000 0.290 5 V C -0.271 175.775 176.094 -0.081 0.000 1.037 5 V CA -0.922 61.461 62.300 0.139 0.000 0.908 5 V CB 1.150 32.985 31.823 0.020 0.000 0.985 5 V HN 0.754 nan 8.190 nan 0.000 0.454 6 C N 7.235 126.333 119.300 -0.337 0.000 2.540 6 C HA 0.284 4.753 4.460 0.014 0.000 0.377 6 C C 1.649 176.447 174.990 -0.319 0.000 1.274 6 C CA -0.344 58.176 59.018 -0.829 0.000 1.718 6 C CB -1.028 26.389 27.740 -0.538 0.000 2.391 6 C HN 1.064 nan 8.230 nan 0.000 0.565 7 K N 4.011 124.257 120.400 -0.257 0.000 2.360 7 K HA -0.079 4.249 4.320 0.014 0.000 0.201 7 K C 1.596 178.148 176.600 -0.079 0.000 1.046 7 K CA 1.186 57.407 56.287 -0.109 0.000 0.945 7 K CB 0.067 32.531 32.500 -0.059 0.000 0.750 7 K HN 0.698 nan 8.250 nan 0.000 0.464 8 I N 0.290 120.802 120.570 -0.097 0.000 2.235 8 I HA -0.188 3.990 4.170 0.014 0.000 0.241 8 I C 2.479 178.577 176.117 -0.031 0.000 1.085 8 I CA 1.184 62.453 61.300 -0.051 0.000 1.378 8 I CB -1.174 36.800 38.000 -0.043 0.000 1.076 8 I HN 0.307 nan 8.210 nan 0.000 0.415 9 C N -0.744 118.540 119.300 -0.026 0.000 3.230 9 C HA 0.660 5.129 4.460 0.014 0.000 0.300 9 C C 1.767 176.782 174.990 0.042 0.000 1.292 9 C CA 0.196 59.222 59.018 0.014 0.000 1.707 9 C CB 0.140 27.898 27.740 0.030 0.000 2.181 9 C HN 0.698 nan 8.230 nan 0.000 0.655 10 G N 0.091 108.910 108.800 0.031 0.000 2.175 10 G HA2 -0.284 3.684 3.960 0.014 0.000 0.244 10 G HA3 -0.284 3.684 3.960 0.014 0.000 0.244 10 G C -0.107 174.857 174.900 0.107 0.000 0.982 10 G CA 0.305 45.434 45.100 0.047 0.000 0.641 10 G HN 1.005 nan 8.290 nan 0.000 0.527 11 Y N 2.259 122.592 120.300 0.055 0.000 2.712 11 Y HA 0.417 4.975 4.550 0.012 0.000 0.333 11 Y C 0.459 176.491 175.900 0.220 0.000 1.225 11 Y CA -0.481 57.707 58.100 0.146 0.000 1.499 11 Y CB 0.318 38.903 38.460 0.208 0.000 1.288 11 Y HN 0.130 nan 8.280 nan 0.000 0.575 12 I N 8.344 128.609 120.570 -0.509 0.000 2.312 12 I HA 0.026 4.205 4.170 0.014 0.000 0.290 12 I C -0.734 175.018 176.117 -0.610 0.000 1.008 12 I CA -0.839 60.261 61.300 -0.333 0.000 1.226 12 I CB 0.171 38.065 38.000 -0.178 0.000 1.371 12 I HN 0.633 nan 8.210 nan 0.000 0.468 13 Y N 6.237 126.505 120.300 -0.053 0.000 2.584 13 Y HA 0.168 4.735 4.550 0.029 0.000 0.351 13 Y C 0.153 176.132 175.900 0.130 0.000 1.030 13 Y CA -0.300 57.895 58.100 0.158 0.000 1.332 13 Y CB 0.163 38.835 38.460 0.352 0.000 1.148 13 Y HN 0.489 nan 8.280 nan 0.000 0.528 14 D N 5.175 125.253 120.400 -0.536 0.000 2.359 14 D HA 0.099 4.748 4.640 0.014 0.000 0.230 14 D C 0.643 176.597 176.300 -0.575 0.000 1.118 14 D CA -0.081 53.699 54.000 -0.367 0.000 0.844 14 D CB 0.979 41.654 40.800 -0.209 0.000 1.059 14 D HN 0.782 nan 8.370 nan 0.000 0.493 15 E N 2.034 122.032 120.200 -0.336 0.000 2.171 15 E HA -0.194 4.164 4.350 0.014 0.000 0.197 15 E C 0.765 177.284 176.600 -0.135 0.000 0.997 15 E CA 0.961 57.244 56.400 -0.195 0.000 0.810 15 E CB 0.283 30.024 29.700 0.069 0.000 0.738 15 E HN 0.527 nan 8.360 nan 0.000 0.467 16 D N -0.019 120.318 120.400 -0.104 0.000 2.178 16 D HA -0.112 4.536 4.640 0.014 0.000 0.201 16 D C 1.686 177.945 176.300 -0.070 0.000 0.980 16 D CA 1.195 55.157 54.000 -0.063 0.000 0.842 16 D CB -0.002 40.770 40.800 -0.046 0.000 0.948 16 D HN 0.195 nan 8.370 nan 0.000 0.472 17 A N 0.014 122.764 122.820 -0.117 0.000 2.044 17 A HA 0.427 4.756 4.320 0.014 0.000 0.213 17 A C 1.529 179.088 177.584 -0.042 0.000 1.169 17 A CA 1.252 53.247 52.037 -0.069 0.000 0.724 17 A CB -0.280 18.685 19.000 -0.059 0.000 0.840 17 A HN 0.303 nan 8.150 nan 0.000 0.463 18 G N -0.334 108.397 108.800 -0.115 0.000 2.574 18 G HA2 -0.201 3.767 3.960 0.014 0.000 0.282 18 G HA3 -0.201 3.767 3.960 0.014 0.000 0.282 18 G C -0.202 174.828 174.900 0.217 0.000 1.257 18 G CA 0.495 45.626 45.100 0.051 0.000 0.956 18 G HN 0.901 nan 8.290 nan 0.000 0.560 19 D N -0.024 120.537 120.400 0.270 0.000 3.118 19 D HA 0.357 5.005 4.640 0.014 0.000 0.259 19 D C -0.971 175.455 176.300 0.211 0.000 1.292 19 D CA -0.332 53.867 54.000 0.332 0.000 0.784 19 D CB 0.722 41.859 40.800 0.561 0.000 1.413 19 D HN 0.115 nan 8.370 nan 0.000 0.583 20 P HA -0.079 nan 4.420 nan 0.000 0.217 20 P C 0.752 178.103 177.300 0.085 0.000 1.150 20 P CA 0.819 63.976 63.100 0.095 0.000 0.832 20 P CB 0.545 32.287 31.700 0.070 0.000 0.787 21 D N -0.562 119.891 120.400 0.087 0.000 2.309 21 D HA -0.070 4.579 4.640 0.014 0.000 0.212 21 D C 0.926 177.260 176.300 0.056 0.000 0.968 21 D CA 0.876 54.912 54.000 0.061 0.000 0.882 21 D CB -0.482 40.350 40.800 0.053 0.000 0.918 21 D HN 0.245 nan 8.370 nan 0.000 0.503 22 N N -0.605 118.149 118.700 0.090 0.000 2.351 22 N HA 0.224 4.973 4.740 0.014 0.000 0.254 22 N C 0.640 176.218 175.510 0.113 0.000 1.241 22 N CA 0.241 53.339 53.050 0.081 0.000 0.883 22 N CB 1.578 40.102 38.487 0.062 0.000 1.202 22 N HN 0.086 nan 8.380 nan 0.000 0.512 23 G N 1.073 109.927 108.800 0.090 0.000 2.132 23 G HA2 -0.200 3.769 3.960 0.014 0.000 0.228 23 G HA3 -0.200 3.769 3.960 0.014 0.000 0.228 23 G C -0.306 174.633 174.900 0.066 0.000 1.000 23 G CA -0.312 44.828 45.100 0.067 0.000 0.693 23 G HN 0.244 nan 8.290 nan 0.000 0.515 24 I N 2.113 122.738 120.570 0.091 0.000 2.411 24 I HA 0.361 4.539 4.170 0.014 0.000 0.284 24 I C 0.976 177.131 176.117 0.064 0.000 1.012 24 I CA -1.000 60.336 61.300 0.061 0.000 1.119 24 I CB 0.956 39.000 38.000 0.072 0.000 1.261 24 I HN 0.360 nan 8.210 nan 0.000 0.448 25 S N 6.990 122.709 115.700 0.032 0.000 2.572 25 S HA 0.382 4.860 4.470 0.014 0.000 0.279 25 S C -2.549 172.069 174.600 0.031 0.000 1.341 25 S CA -0.973 57.244 58.200 0.029 0.000 1.043 25 S CB 0.099 63.306 63.200 0.013 0.000 0.887 25 S HN 0.356 nan 8.310 nan 0.000 0.516 26 P HA 0.223 nan 4.420 nan 0.000 0.264 26 P C 0.996 178.298 177.300 0.004 0.000 1.183 26 P CA 1.406 64.512 63.100 0.010 0.000 0.763 26 P CB 0.041 31.745 31.700 0.007 0.000 0.807 27 G N 1.263 110.061 108.800 -0.004 0.000 2.141 27 G HA2 -0.190 3.779 3.960 0.014 0.000 0.242 27 G HA3 -0.190 3.779 3.960 0.014 0.000 0.242 27 G C 0.103 175.011 174.900 0.013 0.000 0.982 27 G CA -0.176 44.926 45.100 0.003 0.000 0.662 27 G HN 0.579 nan 8.290 nan 0.000 0.527 28 T N 1.978 116.547 114.554 0.026 0.000 2.771 28 T HA 0.458 4.817 4.350 0.014 0.000 0.291 28 T C 0.662 175.390 174.700 0.047 0.000 0.954 28 T CA -0.227 61.878 62.100 0.008 0.000 1.045 28 T CB 1.340 70.191 68.868 -0.029 0.000 0.917 28 T HN 0.331 nan 8.240 nan 0.000 0.484 29 K N 1.970 122.375 120.400 0.008 0.000 2.319 29 K HA 0.136 4.465 4.320 0.014 0.000 0.265 29 K C 0.877 177.421 176.600 -0.093 0.000 1.000 29 K CA -0.351 55.966 56.287 0.049 0.000 0.943 29 K CB 0.506 33.039 32.500 0.054 0.000 0.950 29 K HN 0.510 nan 8.250 nan 0.000 0.485 30 F N 2.409 122.182 119.950 -0.294 0.000 2.095 30 F HA -0.223 4.313 4.527 0.015 0.000 0.298 30 F C 1.722 177.127 175.800 -0.659 0.000 1.104 30 F CA 1.838 59.349 58.000 -0.815 0.000 1.232 30 F CB 0.099 38.100 39.000 -1.664 0.000 0.987 30 F HN 0.625 nan 8.300 nan 0.000 0.475 31 E N 0.367 120.395 120.200 -0.287 0.000 2.171 31 E HA -0.233 4.125 4.350 0.014 0.000 0.197 31 E C 1.819 178.233 176.600 -0.310 0.000 0.997 31 E CA 1.835 58.094 56.400 -0.236 0.000 0.810 31 E CB -0.346 29.332 29.700 -0.036 0.000 0.738 31 E HN 0.586 nan 8.360 nan 0.000 0.467 32 E N -0.232 119.786 120.200 -0.303 0.000 2.478 32 E HA 0.074 4.433 4.350 0.014 0.000 0.194 32 E C -0.091 176.293 176.600 -0.361 0.000 1.045 32 E CA -0.204 56.042 56.400 -0.258 0.000 0.868 32 E CB 0.160 29.759 29.700 -0.167 0.000 0.885 32 E HN 0.193 nan 8.360 nan 0.000 0.505 33 L N 2.501 123.360 121.223 -0.608 0.000 2.485 33 L HA 0.101 4.450 4.340 0.014 0.000 0.275 33 L C -2.035 174.568 176.870 -0.444 0.000 1.207 33 L CA -1.849 52.569 54.840 -0.703 0.000 0.855 33 L CB -0.201 41.062 42.059 -1.326 0.000 1.114 33 L HN -0.197 nan 8.230 nan 0.000 0.485 34 P HA -0.064 nan 4.420 nan 0.000 0.266 34 P C -0.107 177.115 177.300 -0.130 0.000 1.186 34 P CA 0.012 63.028 63.100 -0.140 0.000 0.767 34 P CB 0.470 32.139 31.700 -0.052 0.000 0.820 35 D N 0.665 121.004 120.400 -0.102 0.000 2.221 35 D HA -0.136 4.512 4.640 0.014 0.000 0.204 35 D C 0.697 176.977 176.300 -0.034 0.000 0.982 35 D CA 1.441 55.392 54.000 -0.082 0.000 0.857 35 D CB -0.217 40.550 40.800 -0.054 0.000 0.934 35 D HN 0.436 nan 8.370 nan 0.000 0.475 36 D N -0.939 119.453 120.400 -0.013 0.000 2.340 36 D HA -0.013 4.636 4.640 0.014 0.000 0.217 36 D C 0.445 176.757 176.300 0.020 0.000 1.081 36 D CA -0.332 53.667 54.000 -0.001 0.000 0.842 36 D CB -0.063 40.729 40.800 -0.014 0.000 0.934 36 D HN 0.280 nan 8.370 nan 0.000 0.511 37 W N 2.725 123.918 121.300 -0.180 0.000 2.170 37 W HA 0.166 4.816 4.660 -0.016 0.000 0.342 37 W C 0.081 176.499 176.519 -0.169 0.000 1.294 37 W CA -0.121 57.103 57.345 -0.201 0.000 1.246 37 W CB 0.669 29.940 29.460 -0.314 0.000 1.156 37 W HN -0.224 nan 8.180 nan 0.000 0.572 38 V N 4.246 123.637 119.914 -0.871 0.000 3.074 38 V HA 0.435 4.564 4.120 0.014 0.000 0.314 38 V C -0.268 175.007 176.094 -1.364 0.000 1.117 38 V CA -1.899 59.947 62.300 -0.757 0.000 1.014 38 V CB 0.591 32.195 31.823 -0.365 0.000 1.057 38 V HN 0.844 nan 8.190 nan 0.000 0.438 39 C N 5.200 124.161 119.300 -0.565 0.000 2.590 39 C HA 0.297 4.766 4.460 0.014 0.000 0.411 39 C C -0.180 174.517 174.990 -0.489 0.000 1.420 39 C CA 0.053 58.882 59.018 -0.315 0.000 1.643 39 C CB 0.183 28.013 27.740 0.150 0.000 2.528 39 C HN 0.912 nan 8.230 nan 0.000 0.606 40 P HA -0.047 nan 4.420 nan 0.000 0.237 40 P C 1.300 178.416 177.300 -0.307 0.000 1.178 40 P CA 1.380 64.224 63.100 -0.427 0.000 0.766 40 P CB 0.040 31.522 31.700 -0.365 0.000 0.876 41 I N -0.174 120.212 120.570 -0.307 0.000 2.512 41 I HA -0.055 4.123 4.170 0.014 0.000 0.247 41 I C 2.477 178.535 176.117 -0.098 0.000 1.094 41 I CA 1.311 62.520 61.300 -0.153 0.000 1.427 41 I CB -0.579 37.375 38.000 -0.077 0.000 1.149 41 I HN 0.103 nan 8.210 nan 0.000 0.438 42 C N -0.455 118.792 119.300 -0.088 0.000 3.065 42 C HA 0.585 5.054 4.460 0.014 0.000 0.285 42 C C 1.718 176.668 174.990 -0.066 0.000 1.257 42 C CA 0.096 59.080 59.018 -0.056 0.000 1.691 42 C CB -0.091 27.633 27.740 -0.028 0.000 2.089 42 C HN 0.717 nan 8.230 nan 0.000 0.630 43 G N 1.086 109.824 108.800 -0.103 0.000 2.176 43 G HA2 0.086 4.055 3.960 0.014 0.000 0.253 43 G HA3 0.086 4.055 3.960 0.014 0.000 0.253 43 G C 0.292 175.155 174.900 -0.060 0.000 0.979 43 G CA 0.320 45.355 45.100 -0.108 0.000 0.641 43 G HN 1.583 nan 8.290 nan 0.000 0.530 44 A N 0.852 123.670 122.820 -0.004 0.000 2.462 44 A HA 0.652 4.980 4.320 0.014 0.000 0.243 44 A C -1.126 176.545 177.584 0.145 0.000 1.076 44 A CA -0.386 51.691 52.037 0.068 0.000 0.773 44 A CB 0.300 19.343 19.000 0.071 0.000 1.010 44 A HN 0.223 nan 8.150 nan 0.000 0.493 45 P HA 0.131 nan 4.420 nan 0.000 0.273 45 P C 0.468 177.983 177.300 0.359 0.000 1.250 45 P CA -0.317 62.887 63.100 0.173 0.000 0.793 45 P CB 0.469 32.236 31.700 0.113 0.000 1.011 46 K N 0.386 120.969 120.400 0.304 0.000 2.160 46 K HA -0.154 4.175 4.320 0.014 0.000 0.206 46 K C 1.965 178.878 176.600 0.522 0.000 1.047 46 K CA 2.050 58.578 56.287 0.401 0.000 0.930 46 K CB -0.577 31.959 32.500 0.061 0.000 0.720 46 K HN 0.542 nan 8.250 nan 0.000 0.450 47 S N 1.204 117.100 115.700 0.327 0.000 2.440 47 S HA -0.129 4.350 4.470 0.014 0.000 0.238 47 S C 1.304 176.081 174.600 0.295 0.000 1.010 47 S CA 0.997 59.360 58.200 0.272 0.000 0.972 47 S CB -0.090 63.211 63.200 0.169 0.000 0.774 47 S HN 0.206 nan 8.310 nan 0.000 0.501 48 E N 0.433 120.837 120.200 0.341 0.000 2.437 48 E HA 0.316 4.675 4.350 0.014 0.000 0.189 48 E C -0.778 175.901 176.600 0.131 0.000 1.054 48 E CA -0.103 56.414 56.400 0.195 0.000 0.874 48 E CB -0.217 29.541 29.700 0.096 0.000 1.011 48 E HN 0.559 nan 8.360 nan 0.000 0.474 49 F N 1.605 121.690 119.950 0.226 0.000 2.425 49 F HA 0.249 4.778 4.527 0.004 0.000 0.331 49 F C 0.738 176.655 175.800 0.194 0.000 1.085 49 F CA -1.085 57.043 58.000 0.213 0.000 1.028 49 F CB 1.244 40.337 39.000 0.155 0.000 1.177 49 F HN -0.170 nan 8.300 nan 0.000 0.487 50 E N 1.638 122.011 120.200 0.288 0.000 2.256 50 E HA 0.344 4.703 4.350 0.014 0.000 0.268 50 E C -1.365 175.132 176.600 -0.172 0.000 0.877 50 E CA -1.210 55.239 56.400 0.081 0.000 0.757 50 E CB 2.115 31.815 29.700 0.001 0.000 1.183 50 E HN 0.489 nan 8.360 nan 0.000 0.418 51 K N 3.656 123.596 120.400 -0.767 0.000 2.350 51 K HA 0.146 4.475 4.320 0.014 0.000 0.279 51 K C -0.395 175.841 176.600 -0.608 0.000 1.027 51 K CA -0.395 55.096 56.287 -1.326 0.000 0.969 51 K CB 0.546 31.992 32.500 -1.757 0.000 0.954 51 K HN 0.604 nan 8.250 nan 0.000 0.474 52 L N 6.285 127.224 121.223 -0.472 0.000 2.389 52 L HA 0.197 4.546 4.340 0.014 0.000 0.265 52 L C -0.083 176.653 176.870 -0.225 0.000 1.167 52 L CA -0.025 54.664 54.840 -0.252 0.000 1.045 52 L CB -0.453 41.514 42.059 -0.153 0.000 1.351 52 L HN 0.743 nan 8.230 nan 0.000 0.419 53 E N -0.071 119.998 120.200 -0.218 0.000 2.407 53 E HA 0.291 4.650 4.350 0.014 0.000 0.279 53 E C -1.600 174.920 176.600 -0.134 0.000 1.012 53 E CA -0.946 55.354 56.400 -0.166 0.000 0.800 53 E CB 1.659 31.245 29.700 -0.190 0.000 1.276 53 E HN 0.127 nan 8.360 nan 0.000 0.452 54 D N 0.000 120.343 120.400 -0.095 0.000 0.000 54 D HA 0.000 4.649 4.640 0.014 0.000 0.000 54 D CA 0.000 53.955 54.000 -0.075 0.000 0.000 54 D CB 0.000 40.767 40.800 -0.055 0.000 0.000 54 D HN 0.000 nan 8.370 nan 0.000 0.000