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 2d9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDEG YWDCSVCTFR NSAEAFKCMM CDVRKGTSTR KPRPVSQSGP DATA SEQUENCE SSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 2 S N 1.139 116.811 115.700 -0.046 0.000 2.536 2 S HA 0.254 4.707 4.470 -0.029 0.000 0.298 2 S C -1.408 173.174 174.600 -0.030 0.000 1.083 2 S CA -0.199 57.979 58.200 -0.036 0.000 0.995 2 S CB 1.440 64.615 63.200 -0.042 0.000 1.058 2 S HN -0.063 8.212 8.310 -0.058 0.000 0.488 3 S N 2.152 117.840 115.700 -0.020 0.000 2.756 3 S HA 0.185 4.646 4.470 -0.014 0.000 0.303 3 S C -0.600 173.995 174.600 -0.009 0.000 1.135 3 S CA 0.694 58.886 58.200 -0.014 0.000 1.066 3 S CB 0.262 63.456 63.200 -0.010 0.000 1.008 3 S HN 0.250 8.548 8.310 -0.019 0.000 0.482 4 G N 4.330 113.126 108.800 -0.006 0.000 2.733 4 G HA2 -0.109 3.852 3.960 0.000 0.000 0.223 4 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.223 4 G C -1.216 173.685 174.900 0.001 0.000 3.546 4 G CA -0.107 44.991 45.100 -0.002 0.000 0.654 4 G HN -0.046 8.240 8.290 -0.006 0.000 0.432 5 S N 3.085 118.789 115.700 0.006 0.000 2.466 5 S HA -0.003 4.474 4.470 0.011 0.000 0.286 5 S C 0.644 175.252 174.600 0.012 0.000 1.221 5 S CA 0.541 58.748 58.200 0.011 0.000 1.091 5 S CB 0.429 63.639 63.200 0.016 0.000 0.956 5 S HN 0.111 8.425 8.310 0.006 0.000 0.501 6 S N 5.678 121.386 115.700 0.013 0.000 2.345 6 S HA -0.118 4.359 4.470 0.012 0.000 0.219 6 S C 0.554 175.165 174.600 0.019 0.000 1.031 6 S CA 1.483 59.691 58.200 0.014 0.000 0.984 6 S CB 0.383 63.592 63.200 0.014 0.000 0.874 6 S HN 0.603 8.920 8.310 0.012 0.000 0.451 7 G N -0.102 108.713 108.800 0.024 0.000 2.543 7 G HA2 0.101 4.076 3.960 0.024 0.000 0.202 7 G HA3 0.101 4.080 3.960 0.032 0.000 0.202 7 G C -1.979 172.940 174.900 0.031 0.000 1.897 7 G CA -0.206 44.910 45.100 0.028 0.000 0.726 7 G HN -0.057 8.248 8.290 0.026 0.000 0.804 8 D N 2.392 122.815 120.400 0.039 0.000 2.757 8 D HA 0.270 4.932 4.640 0.037 0.000 0.249 8 D C -1.021 175.314 176.300 0.058 0.000 1.168 8 D CA -0.527 53.499 54.000 0.043 0.000 0.870 8 D CB 1.566 42.390 40.800 0.040 0.000 1.411 8 D HN -0.142 8.254 8.370 0.043 0.000 0.525 9 E N 2.318 122.555 120.200 0.062 0.000 2.371 9 E HA -0.016 4.394 4.350 0.100 0.000 0.257 9 E C 0.150 176.811 176.600 0.101 0.000 1.134 9 E CA -0.039 56.415 56.400 0.091 0.000 0.919 9 E CB 0.460 30.214 29.700 0.091 0.000 1.025 9 E HN 0.119 8.510 8.360 0.051 0.000 0.438 10 G N -0.006 108.884 108.800 0.149 0.000 2.761 10 G HA2 -0.206 3.774 3.960 0.034 0.000 0.230 10 G HA3 -0.206 3.799 3.960 0.076 0.000 0.230 10 G C -1.781 173.201 174.900 0.136 0.000 1.659 10 G CA -0.407 44.750 45.100 0.096 0.000 0.998 10 G HN 0.307 8.731 8.290 0.223 0.000 0.506 11 Y N -1.488 118.850 120.300 0.064 0.000 2.610 11 Y HA -0.106 4.633 4.550 0.084 -0.138 0.332 11 Y C -0.497 175.457 175.900 0.091 0.000 1.201 11 Y CA -2.794 55.325 58.100 0.032 0.000 1.465 11 Y CB -0.122 38.276 38.460 -0.102 0.000 1.283 11 Y HN -0.856 7.711 8.280 0.479 0.000 0.563 12 W N 3.155 124.393 121.300 -0.104 0.000 2.475 12 W HA 0.267 4.759 4.660 -0.280 0.000 0.317 12 W C -1.576 174.897 176.519 -0.077 0.000 1.046 12 W CA -2.361 54.891 57.345 -0.156 0.000 1.215 12 W CB 1.206 30.613 29.460 -0.090 0.000 1.335 12 W HN -0.033 8.111 8.180 -0.061 0.000 0.471 13 D N 5.860 126.241 120.400 -0.032 0.000 2.336 13 D HA 0.065 4.705 4.640 -0.197 -0.119 0.249 13 D C 0.132 176.435 176.300 0.004 0.000 1.213 13 D CA -0.052 53.901 54.000 -0.079 0.000 0.870 13 D CB -0.290 40.497 40.800 -0.022 0.000 1.076 13 D HN 0.041 8.400 8.370 -0.018 0.000 0.483 14 C N 5.842 125.073 119.300 -0.115 0.000 2.775 14 C HA -0.098 4.507 4.460 0.243 0.000 0.391 14 C C 0.663 175.707 174.990 0.090 0.000 1.295 14 C CA 1.115 60.160 59.018 0.046 0.000 2.119 14 C CB 1.050 28.781 27.740 -0.016 0.000 2.705 14 C HN 0.153 8.205 8.230 -0.297 0.000 0.710 15 S N 3.975 119.750 115.700 0.125 0.000 2.564 15 S HA 0.052 4.565 4.470 0.071 0.000 0.231 15 S C 0.274 174.919 174.600 0.075 0.000 1.067 15 S CA 2.389 60.642 58.200 0.089 0.000 0.908 15 S CB -0.152 63.102 63.200 0.089 0.000 0.809 15 S HN 0.325 8.737 8.310 0.170 0.000 0.491 16 V N 3.169 123.136 119.914 0.087 0.000 2.244 16 V HA -0.208 3.947 4.120 0.058 0.000 0.244 16 V C 1.095 177.223 176.094 0.057 0.000 1.042 16 V CA 2.863 65.204 62.300 0.069 0.000 1.006 16 V CB 0.291 32.160 31.823 0.076 0.000 0.641 16 V HN -0.164 8.094 8.190 0.114 0.000 0.446 17 C N -7.195 112.145 119.300 0.066 0.000 3.038 17 C HA 0.332 4.816 4.460 0.040 0.000 0.279 17 C C -0.297 174.742 174.990 0.082 0.000 1.276 17 C CA -1.925 57.129 59.018 0.059 0.000 1.697 17 C CB 0.105 27.871 27.740 0.043 0.000 2.032 17 C HN -0.400 7.879 8.230 0.082 0.000 0.636 18 T N -2.130 112.470 114.554 0.077 0.000 4.146 18 T HA -0.575 3.993 4.350 0.044 -0.192 0.336 18 T C -0.805 173.946 174.700 0.085 0.000 0.762 18 T CA 0.856 62.993 62.100 0.062 0.000 1.914 18 T CB -1.592 67.305 68.868 0.049 0.000 1.897 18 T HN -0.314 7.818 8.240 0.074 0.152 0.862 19 F N 1.233 121.132 119.950 -0.084 0.000 2.380 19 F HA 0.070 4.544 4.527 -0.088 0.000 0.321 19 F C -0.992 174.702 175.800 -0.177 0.000 1.103 19 F CA -1.062 56.867 58.000 -0.118 0.000 1.067 19 F CB 2.723 41.647 39.000 -0.128 0.000 1.265 19 F HN -0.893 7.483 8.300 0.167 0.024 0.517 20 R N 4.023 123.688 120.500 -1.392 0.000 2.234 20 R HA 0.056 4.037 4.340 -0.600 0.000 0.324 20 R C -1.790 173.754 176.300 -1.260 0.000 1.054 20 R CA -0.188 55.279 56.100 -1.055 0.000 0.912 20 R CB 0.423 30.275 30.300 -0.747 0.000 1.030 20 R HN 0.210 7.304 8.270 -1.960 0.000 0.455 21 N N 6.196 124.358 118.700 -0.897 0.000 2.272 21 N HA 0.199 4.591 4.740 -0.580 0.000 0.305 21 N C -1.560 173.629 175.510 -0.534 0.000 1.103 21 N CA -0.688 51.859 53.050 -0.838 0.000 0.791 21 N CB 3.584 41.209 38.487 -1.436 0.000 1.356 21 N HN -0.188 7.706 8.380 -0.809 0.000 0.486 22 S N 0.294 115.873 115.700 -0.202 0.000 2.610 22 S HA 0.104 4.622 4.470 0.079 0.000 0.273 22 S C 0.597 175.359 174.600 0.269 0.000 1.274 22 S CA -1.145 57.078 58.200 0.039 0.000 1.023 22 S CB 1.611 64.827 63.200 0.027 0.000 0.962 22 S HN 0.174 8.376 8.310 -0.179 0.000 0.523 23 A N 4.986 127.981 122.820 0.293 0.000 1.883 23 A HA -0.218 4.361 4.320 0.431 0.000 0.217 23 A C 1.112 178.826 177.584 0.216 0.000 1.186 23 A CA 3.018 55.233 52.037 0.297 0.000 0.624 23 A CB -0.264 18.843 19.000 0.178 0.000 0.822 23 A HN 0.501 8.787 8.150 0.228 0.000 0.444 24 E N -2.408 117.886 120.200 0.158 0.000 2.147 24 E HA -0.301 4.123 4.350 0.124 0.000 0.199 24 E C -0.005 176.689 176.600 0.157 0.000 1.005 24 E CA 1.652 58.132 56.400 0.134 0.000 0.810 24 E CB -0.116 29.645 29.700 0.103 0.000 0.736 24 E HN 0.355 8.799 8.360 0.141 0.000 0.460 25 A N -1.043 121.861 122.820 0.141 0.000 2.484 25 A HA -0.073 4.177 4.320 -0.115 0.000 0.268 25 A C 0.982 178.603 177.584 0.061 0.000 1.114 25 A CA 0.077 52.120 52.037 0.009 0.000 0.780 25 A CB -0.258 18.740 19.000 -0.004 0.000 1.061 25 A HN -0.789 7.348 8.150 0.159 0.108 0.505 26 F N 2.875 122.921 119.950 0.160 0.000 2.095 26 F HA -0.320 4.224 4.527 0.028 0.000 0.298 26 F C -0.336 175.530 175.800 0.109 0.000 1.104 26 F CA 1.708 59.759 58.000 0.084 0.000 1.232 26 F CB -0.355 38.676 39.000 0.052 0.000 0.987 26 F HN 0.088 8.267 8.300 -0.202 0.000 0.475 27 K N -3.984 116.344 120.400 -0.121 0.000 2.349 27 K HA 0.120 4.598 4.320 0.263 0.000 0.243 27 K C -0.984 175.788 176.600 0.288 0.000 1.058 27 K CA -1.901 54.502 56.287 0.192 0.000 0.871 27 K CB 2.604 35.252 32.500 0.247 0.000 1.337 27 K HN -0.870 6.731 8.250 -1.080 0.000 0.469 28 C N 0.677 120.237 119.300 0.434 0.000 2.775 28 C HA -0.134 4.519 4.460 -0.017 -0.203 0.391 28 C C 1.507 176.530 174.990 0.054 0.000 1.295 28 C CA 0.769 59.892 59.018 0.176 0.000 2.119 28 C CB 0.902 28.748 27.740 0.176 0.000 2.705 28 C HN 0.138 8.670 8.230 0.503 0.000 0.710 29 M N 5.491 125.123 119.600 0.054 0.000 2.638 29 M HA 0.202 4.669 4.480 -0.021 0.000 0.256 29 M C 0.638 176.880 176.300 -0.096 0.000 1.282 29 M CA 1.276 56.579 55.300 0.006 0.000 1.155 29 M CB 0.809 33.449 32.600 0.067 0.000 1.345 29 M HN 0.698 9.336 8.290 0.125 -0.273 0.523 30 M N 0.786 120.275 119.600 -0.186 0.000 2.073 30 M HA -0.104 4.082 4.480 -0.491 0.000 0.259 30 M C 0.997 177.200 176.300 -0.161 0.000 1.079 30 M CA 2.641 57.705 55.300 -0.394 0.000 1.131 30 M CB 0.139 32.349 32.600 -0.651 0.000 1.316 30 M HN -0.161 8.143 8.290 0.023 0.000 0.415 31 C N -6.409 112.855 119.300 -0.059 0.000 2.634 31 C HA 0.280 4.721 4.460 -0.032 0.000 0.268 31 C C -0.710 174.294 174.990 0.024 0.000 1.322 31 C CA -1.053 57.958 59.018 -0.011 0.000 1.737 31 C CB 1.210 28.963 27.740 0.022 0.000 1.976 31 C HN -0.189 8.028 8.230 -0.021 0.000 0.547 32 D N -1.534 118.892 120.400 0.044 0.000 2.907 32 D HA -0.439 4.414 4.640 0.083 -0.164 0.226 32 D C -1.473 174.893 176.300 0.111 0.000 1.141 32 D CA 0.760 54.805 54.000 0.076 0.000 0.779 32 D CB -1.988 38.847 40.800 0.059 0.000 1.095 32 D HN -0.034 8.325 8.370 0.038 0.034 0.430 33 V N 0.611 120.605 119.914 0.133 0.000 2.461 33 V HA -0.019 4.166 4.120 0.109 0.000 0.275 33 V C -0.231 175.972 176.094 0.181 0.000 1.047 33 V CA -1.581 60.802 62.300 0.138 0.000 0.955 33 V CB 1.400 33.300 31.823 0.127 0.000 0.988 33 V HN -0.772 7.482 8.190 0.135 0.017 0.471 34 R N 8.184 128.764 120.500 0.134 0.000 2.640 34 R HA -0.140 4.284 4.340 0.141 0.000 0.270 34 R C -0.585 175.757 176.300 0.069 0.000 1.024 34 R CA 1.292 57.458 56.100 0.110 0.000 1.085 34 R CB 0.274 30.619 30.300 0.075 0.000 0.963 34 R HN 0.529 8.865 8.270 0.110 0.000 0.426 35 K N 4.700 125.079 120.400 -0.035 0.000 2.367 35 K HA 0.060 4.345 4.320 -0.058 0.000 0.198 35 K C 0.313 176.800 176.600 -0.188 0.000 1.132 35 K CA 0.211 56.387 56.287 -0.185 0.000 0.941 35 K CB 0.415 32.482 32.500 -0.721 0.000 1.052 35 K HN 0.227 8.453 8.250 -0.041 0.000 0.507 36 G N 1.928 110.627 108.800 -0.168 0.000 2.401 36 G HA2 -0.156 3.708 3.960 -0.161 0.000 0.288 36 G HA3 -0.156 3.750 3.960 -0.090 0.000 0.288 36 G C 0.138 174.994 174.900 -0.072 0.000 0.917 36 G CA 0.717 45.743 45.100 -0.123 0.000 1.610 36 G HN -0.023 8.176 8.290 -0.151 0.000 0.439 37 T N 4.172 118.681 114.554 -0.074 0.000 2.592 37 T HA -0.484 3.847 4.350 -0.033 0.000 0.267 37 T C 1.101 175.782 174.700 -0.032 0.000 1.060 37 T CA 1.724 63.798 62.100 -0.044 0.000 1.167 37 T CB 0.071 68.914 68.868 -0.042 0.000 0.863 37 T HN -0.298 7.882 8.240 -0.099 0.000 0.431 38 S N -0.177 115.501 115.700 -0.036 0.000 3.682 38 S HA -0.208 4.245 4.470 -0.029 0.000 0.354 38 S C -1.172 173.416 174.600 -0.020 0.000 1.034 38 S CA -0.074 58.109 58.200 -0.027 0.000 1.084 38 S CB -0.522 62.664 63.200 -0.023 0.000 0.903 38 S HN 0.057 8.339 8.310 -0.046 0.000 0.470 39 T N 1.487 116.029 114.554 -0.020 0.000 2.897 39 T HA -0.002 4.341 4.350 -0.012 0.000 0.294 39 T C 0.207 174.899 174.700 -0.014 0.000 1.004 39 T CA 0.509 62.601 62.100 -0.015 0.000 1.106 39 T CB 0.557 69.417 68.868 -0.014 0.000 0.949 39 T HN -0.364 7.856 8.240 -0.024 0.006 0.520 40 R N 3.622 124.116 120.500 -0.011 0.000 2.229 40 R HA 0.103 4.436 4.340 -0.011 0.000 0.328 40 R C -0.193 176.102 176.300 -0.009 0.000 1.009 40 R CA -0.867 55.227 56.100 -0.010 0.000 0.864 40 R CB 0.731 31.026 30.300 -0.008 0.000 1.085 40 R HN 0.161 8.426 8.270 -0.009 0.000 0.453 41 K N 3.920 124.314 120.400 -0.009 0.000 2.414 41 K HA 0.058 4.373 4.320 -0.008 0.000 0.272 41 K C -0.602 175.995 176.600 -0.006 0.000 0.993 41 K CA -1.023 55.259 56.287 -0.008 0.000 0.964 41 K CB -0.317 32.178 32.500 -0.008 0.000 0.925 41 K HN 0.158 8.402 8.250 -0.010 0.000 0.487 42 P HA -0.028 4.389 4.420 -0.004 0.000 0.244 42 P C -1.163 176.134 177.300 -0.004 0.000 1.211 42 P CA 0.251 63.349 63.100 -0.005 0.000 0.760 42 P CB 0.452 32.150 31.700 -0.004 0.000 0.961 43 R N 0.858 121.355 120.500 -0.005 0.000 2.758 43 R HA -0.089 4.249 4.340 -0.004 0.000 0.263 43 R C -1.331 174.967 176.300 -0.004 0.000 1.010 43 R CA -0.893 55.204 56.100 -0.005 0.000 1.114 43 R CB -1.365 28.932 30.300 -0.005 0.000 0.985 43 R HN -0.453 7.692 8.270 -0.006 0.122 0.439 44 P HA 0.014 4.432 4.420 -0.003 0.000 0.272 44 P C -1.126 176.172 177.300 -0.004 0.000 1.230 44 P CA -0.283 62.815 63.100 -0.004 0.000 0.788 44 P CB 0.639 32.337 31.700 -0.003 0.000 0.949 45 V N 0.253 120.164 119.914 -0.004 0.000 2.851 45 V HA 0.270 4.388 4.120 -0.004 0.000 0.307 45 V C -1.413 174.679 176.094 -0.003 0.000 1.129 45 V CA -0.225 62.073 62.300 -0.004 0.000 0.932 45 V CB 1.498 33.319 31.823 -0.004 0.000 1.024 45 V HN 0.046 8.234 8.190 -0.003 0.000 0.426 46 S N 6.432 122.130 115.700 -0.003 0.000 2.661 46 S HA 0.218 4.686 4.470 -0.003 0.000 0.285 46 S C -1.152 173.446 174.600 -0.003 0.000 1.138 46 S CA -0.746 57.453 58.200 -0.003 0.000 0.855 46 S CB 1.618 64.817 63.200 -0.003 0.000 1.136 46 S HN 0.036 8.344 8.310 -0.003 0.000 0.484 47 Q N 1.887 121.686 119.800 -0.003 0.000 2.274 47 Q HA 0.015 4.353 4.340 -0.003 0.000 0.280 47 Q C -0.081 175.917 176.000 -0.003 0.000 1.047 47 Q CA 0.331 56.132 55.803 -0.003 0.000 0.907 47 Q CB 0.656 29.392 28.738 -0.003 0.000 1.171 47 Q HN 0.114 8.382 8.270 -0.003 0.000 0.381 48 S N 3.615 119.313 115.700 -0.003 0.000 2.429 48 S HA -0.030 4.438 4.470 -0.003 0.000 0.292 48 S C -0.308 174.290 174.600 -0.003 0.000 1.183 48 S CA -0.093 58.105 58.200 -0.003 0.000 1.088 48 S CB 0.005 63.203 63.200 -0.003 0.000 1.018 48 S HN 0.111 8.419 8.310 -0.003 0.000 0.511 49 G N 3.751 112.549 108.800 -0.003 0.000 3.119 49 G HA2 0.386 4.345 3.960 -0.002 0.000 0.206 49 G HA3 0.386 4.345 3.960 -0.002 0.000 0.206 49 G C -2.581 172.317 174.900 -0.002 0.000 1.313 49 G CA -1.085 44.013 45.100 -0.002 0.000 1.010 49 G HN 0.012 8.301 8.290 -0.003 0.000 0.578 50 P HA 0.117 4.535 4.420 -0.002 0.000 0.270 50 P C -0.753 176.546 177.300 -0.002 0.000 1.242 50 P CA -0.133 62.966 63.100 -0.002 0.000 0.768 50 P CB 0.493 32.192 31.700 -0.002 0.000 0.820 51 S N 2.900 118.599 115.700 -0.002 0.000 2.370 51 S HA -0.226 4.243 4.470 -0.002 0.000 0.226 51 S C 0.049 174.647 174.600 -0.002 0.000 1.033 51 S CA 1.542 59.740 58.200 -0.002 0.000 1.011 51 S CB 0.239 63.438 63.200 -0.002 0.000 0.852 51 S HN 0.287 8.596 8.310 -0.002 0.000 0.457 52 S N 1.304 117.003 115.700 -0.002 0.000 2.499 52 S HA 0.105 4.574 4.470 -0.002 0.000 0.279 52 S C 0.489 175.088 174.600 -0.002 0.000 1.219 52 S CA -0.600 57.599 58.200 -0.002 0.000 1.062 52 S CB 0.710 63.909 63.200 -0.002 0.000 0.978 52 S HN -0.535 7.773 8.310 -0.002 0.000 0.489 53 G N 0.000 108.799 108.800 -0.002 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 53 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 53 G HN 0.000 8.289 8.290 -0.002 0.000 0.000