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 2d9s_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQLS SEIERLMSQG YSYQDIQKAL VIAHNNIEMA KNILREFSGP 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 3.458 119.164 115.700 0.009 0.000 4.499 2 S HA -0.174 4.301 4.470 0.008 0.000 0.536 2 S C 0.551 175.157 174.600 0.010 0.000 0.899 2 S CA 0.479 58.684 58.200 0.009 0.000 1.317 2 S CB 1.161 64.365 63.200 0.007 0.000 1.208 2 S HN 0.134 8.448 8.310 0.008 0.000 0.481 3 S N 4.372 120.078 115.700 0.010 0.000 2.447 3 S HA -0.133 4.345 4.470 0.013 0.000 0.233 3 S C 1.304 175.911 174.600 0.010 0.000 1.006 3 S CA 0.366 58.573 58.200 0.011 0.000 0.957 3 S CB 0.769 63.977 63.200 0.013 0.000 0.773 3 S HN 0.157 8.473 8.310 0.010 0.000 0.507 4 G N 2.528 111.333 108.800 0.009 0.000 3.127 4 G HA2 -0.286 3.678 3.960 0.007 0.000 0.280 4 G HA3 -0.286 3.679 3.960 0.008 0.000 0.280 4 G C -0.431 174.473 174.900 0.008 0.000 1.491 4 G CA -0.122 44.983 45.100 0.008 0.000 1.029 4 G HN -0.119 8.150 8.290 0.009 0.026 0.582 5 S N 3.625 119.330 115.700 0.008 0.000 2.579 5 S HA 0.159 4.634 4.470 0.007 0.000 0.275 5 S C -0.497 174.109 174.600 0.009 0.000 1.345 5 S CA 0.647 58.852 58.200 0.008 0.000 1.031 5 S CB 0.371 63.576 63.200 0.008 0.000 0.892 5 S HN 0.111 8.426 8.310 0.008 0.000 0.529 6 S N 0.281 115.987 115.700 0.009 0.000 2.579 6 S HA 0.196 4.673 4.470 0.011 0.000 0.272 6 S C -0.794 173.811 174.600 0.009 0.000 1.141 6 S CA -0.338 57.868 58.200 0.010 0.000 0.843 6 S CB 3.397 66.602 63.200 0.009 0.000 1.122 6 S HN 0.063 8.378 8.310 0.008 0.000 0.468 7 G N 1.796 110.603 108.800 0.010 0.000 3.758 7 G HA2 -0.073 3.892 3.960 0.009 0.000 0.206 7 G HA3 -0.073 3.893 3.960 0.010 0.000 0.206 7 G C -1.515 173.392 174.900 0.012 0.000 0.946 7 G CA 0.589 45.695 45.100 0.010 0.000 0.885 7 G HN 0.369 8.666 8.290 0.011 0.000 0.392 8 Q N -1.280 118.528 119.800 0.014 0.000 2.565 8 Q HA 0.216 4.566 4.340 0.017 0.000 0.294 8 Q C -1.451 174.561 176.000 0.020 0.000 1.005 8 Q CA -0.743 55.070 55.803 0.017 0.000 0.771 8 Q CB 3.012 31.760 28.738 0.018 0.000 1.486 8 Q HN -0.518 7.760 8.270 0.014 0.000 0.422 9 L N 0.253 121.491 121.223 0.024 0.000 2.701 9 L HA 0.222 4.577 4.340 0.025 0.000 0.238 9 L C 0.848 177.741 176.870 0.038 0.000 1.106 9 L CA 0.274 55.131 54.840 0.028 0.000 0.898 9 L CB 0.564 42.638 42.059 0.024 0.000 1.188 9 L HN 0.362 8.607 8.230 0.025 0.000 0.508 10 S N 0.865 116.590 115.700 0.041 0.000 2.380 10 S HA -0.383 4.129 4.470 0.070 0.000 0.229 10 S C 1.565 176.193 174.600 0.047 0.000 1.043 10 S CA 3.319 61.549 58.200 0.050 0.000 1.038 10 S CB -0.640 62.583 63.200 0.038 0.000 0.872 10 S HN 0.238 8.569 8.310 0.035 0.000 0.456 11 S N 0.320 116.041 115.700 0.035 0.000 2.399 11 S HA -0.173 4.314 4.470 0.030 0.000 0.231 11 S C 2.208 176.832 174.600 0.040 0.000 1.022 11 S CA 2.531 60.750 58.200 0.032 0.000 0.983 11 S CB -0.420 62.794 63.200 0.024 0.000 0.803 11 S HN 0.081 8.406 8.310 0.030 0.004 0.480 12 E N 1.885 122.111 120.200 0.043 0.000 2.158 12 E HA -0.128 4.250 4.350 0.047 0.000 0.191 12 E C 2.120 178.760 176.600 0.067 0.000 0.982 12 E CA 1.693 58.122 56.400 0.048 0.000 0.823 12 E CB -0.430 29.293 29.700 0.038 0.000 0.766 12 E HN -0.485 7.770 8.360 0.040 0.129 0.468 13 I N 0.497 121.113 120.570 0.077 0.000 2.226 13 I HA -0.505 3.728 4.170 0.106 0.000 0.245 13 I C 1.955 178.144 176.117 0.120 0.000 1.100 13 I CA 4.319 65.687 61.300 0.113 0.000 1.374 13 I CB -0.242 37.849 38.000 0.151 0.000 1.057 13 I HN -0.528 7.632 8.210 0.069 0.092 0.413 14 E N -1.541 118.711 120.200 0.086 0.000 2.106 14 E HA -0.309 4.082 4.350 0.068 0.000 0.192 14 E C 2.777 179.417 176.600 0.065 0.000 0.984 14 E CA 2.979 59.418 56.400 0.065 0.000 0.806 14 E CB -0.812 28.911 29.700 0.038 0.000 0.750 14 E HN -0.577 7.827 8.360 0.073 0.000 0.458 15 R N -1.307 119.233 120.500 0.066 0.000 2.115 15 R HA -0.262 4.106 4.340 0.047 0.000 0.230 15 R C 2.653 179.009 176.300 0.093 0.000 1.111 15 R CA 3.081 59.219 56.100 0.063 0.000 0.976 15 R CB -0.155 30.179 30.300 0.056 0.000 0.870 15 R HN -0.768 7.442 8.270 0.064 0.098 0.445 16 L N -0.900 120.405 121.223 0.137 0.000 2.156 16 L HA -0.345 4.168 4.340 0.288 0.000 0.208 16 L C 1.722 178.717 176.870 0.208 0.000 1.095 16 L CA 2.607 57.595 54.840 0.247 0.000 0.770 16 L CB -0.157 42.058 42.059 0.261 0.000 0.914 16 L HN -0.244 7.953 8.230 0.121 0.105 0.439 17 M N -1.353 118.330 119.600 0.138 0.000 2.159 17 M HA -0.314 4.473 4.480 0.117 -0.237 0.263 17 M C 3.323 179.634 176.300 0.019 0.000 1.063 17 M CA 3.402 58.758 55.300 0.092 0.000 1.110 17 M CB -0.090 32.559 32.600 0.082 0.000 1.374 17 M HN -0.452 7.816 8.290 0.130 0.099 0.411 18 S N -0.822 114.887 115.700 0.015 0.000 2.383 18 S HA -0.259 4.201 4.470 -0.017 0.000 0.229 18 S C 1.422 175.981 174.600 -0.068 0.000 1.030 18 S CA 2.886 61.077 58.200 -0.016 0.000 1.002 18 S CB -0.088 63.114 63.200 0.003 0.000 0.829 18 S HN -0.446 7.882 8.310 0.041 0.006 0.467 19 Q N -2.494 117.239 119.800 -0.112 0.000 2.167 19 Q HA -0.028 4.204 4.340 -0.182 0.000 0.202 19 Q C 1.153 176.903 176.000 -0.417 0.000 0.970 19 Q CA 0.663 56.302 55.803 -0.274 0.000 0.855 19 Q CB 0.527 29.040 28.738 -0.374 0.000 0.911 19 Q HN -0.631 7.487 8.270 -0.043 0.127 0.438 20 G N -4.699 103.887 108.800 -0.356 0.000 2.367 20 G HA2 -0.172 3.709 3.960 -0.133 0.000 0.181 20 G HA3 -0.172 3.623 3.960 -0.276 0.000 0.181 20 G C -0.323 174.469 174.900 -0.181 0.000 1.000 20 G CA -0.436 44.511 45.100 -0.256 0.000 0.693 20 G HN -0.416 7.603 8.290 -0.239 0.126 0.480 21 Y N 0.085 120.405 120.300 0.033 0.000 2.610 21 Y HA -0.104 4.466 4.550 0.032 0.000 0.332 21 Y C -0.153 175.776 175.900 0.048 0.000 1.201 21 Y CA -0.488 57.633 58.100 0.035 0.000 1.465 21 Y CB -0.370 38.108 38.460 0.031 0.000 1.283 21 Y HN -0.861 7.017 8.280 -0.669 0.000 0.563 22 S N 1.899 117.715 115.700 0.194 0.000 2.592 22 S HA -0.045 4.513 4.470 0.147 0.000 0.271 22 S C 1.032 175.737 174.600 0.175 0.000 1.326 22 S CA -1.965 56.328 58.200 0.155 0.000 1.024 22 S CB 1.405 64.674 63.200 0.114 0.000 0.921 22 S HN 0.216 8.643 8.310 0.195 0.000 0.527 23 Y N 5.509 125.841 120.300 0.054 0.000 2.151 23 Y HA -0.416 4.162 4.550 0.046 0.000 0.284 23 Y C 1.303 177.220 175.900 0.029 0.000 1.166 23 Y CA 4.022 62.146 58.100 0.040 0.000 1.163 23 Y CB 0.041 38.519 38.460 0.029 0.000 0.974 23 Y HN 0.782 9.234 8.280 0.287 0.000 0.511 24 Q N -2.000 117.772 119.800 -0.047 0.000 2.030 24 Q HA -0.398 3.772 4.340 -0.283 0.000 0.204 24 Q C 1.745 177.655 176.000 -0.151 0.000 0.986 24 Q CA 3.852 59.568 55.803 -0.145 0.000 0.843 24 Q CB -0.719 28.005 28.738 -0.023 0.000 0.904 24 Q HN 0.042 8.378 8.270 0.121 0.007 0.420 25 D N -0.610 119.753 120.400 -0.061 0.000 2.123 25 D HA -0.251 4.346 4.640 -0.072 0.000 0.196 25 D C 2.474 178.712 176.300 -0.103 0.000 0.992 25 D CA 3.409 57.375 54.000 -0.057 0.000 0.833 25 D CB -0.398 40.409 40.800 0.013 0.000 0.954 25 D HN 0.029 8.396 8.370 -0.004 0.000 0.455 26 I N 0.569 121.086 120.570 -0.087 0.000 2.163 26 I HA -0.640 3.457 4.170 -0.121 0.000 0.243 26 I C 1.769 177.788 176.117 -0.164 0.000 1.085 26 I CA 4.488 65.727 61.300 -0.102 0.000 1.347 26 I CB -0.206 37.792 38.000 -0.003 0.000 1.044 26 I HN 0.284 8.474 8.210 -0.034 0.000 0.408 27 Q N -1.115 118.522 119.800 -0.273 0.000 2.050 27 Q HA -0.350 3.866 4.340 -0.207 0.000 0.202 27 Q C 2.617 178.510 176.000 -0.178 0.000 0.980 27 Q CA 3.171 58.812 55.803 -0.270 0.000 0.840 27 Q CB -0.579 27.898 28.738 -0.436 0.000 0.898 27 Q HN -0.055 7.993 8.270 -0.369 0.000 0.424 28 K N -0.166 120.135 120.400 -0.165 0.000 2.074 28 K HA -0.374 3.878 4.320 -0.113 0.000 0.209 28 K C 2.307 178.826 176.600 -0.134 0.000 1.048 28 K CA 3.248 59.458 56.287 -0.129 0.000 0.926 28 K CB -0.358 32.074 32.500 -0.113 0.000 0.713 28 K HN 0.222 8.362 8.250 -0.184 0.000 0.444 29 A N -0.556 122.174 122.820 -0.149 0.000 1.877 29 A HA -0.212 4.000 4.320 -0.180 0.000 0.216 29 A C 2.255 179.754 177.584 -0.142 0.000 1.186 29 A CA 2.982 54.922 52.037 -0.163 0.000 0.620 29 A CB -0.758 18.132 19.000 -0.183 0.000 0.822 29 A HN 0.007 8.054 8.150 -0.151 0.012 0.443 30 L N -1.737 119.415 121.223 -0.119 0.000 2.012 30 L HA -0.456 3.833 4.340 -0.085 0.000 0.210 30 L C 2.610 179.436 176.870 -0.074 0.000 1.073 30 L CA 3.050 57.837 54.840 -0.088 0.000 0.748 30 L CB -0.128 41.889 42.059 -0.070 0.000 0.891 30 L HN -0.427 7.728 8.230 -0.126 0.000 0.431 31 V N -0.110 119.760 119.914 -0.073 0.000 2.233 31 V HA -0.616 3.497 4.120 -0.012 0.000 0.247 31 V C 2.524 178.597 176.094 -0.036 0.000 1.050 31 V CA 4.651 66.927 62.300 -0.041 0.000 1.010 31 V CB -0.099 31.693 31.823 -0.052 0.000 0.637 31 V HN 0.190 8.325 8.190 -0.092 0.000 0.444 32 I N -1.776 118.735 120.570 -0.099 0.000 2.567 32 I HA -0.327 3.782 4.170 -0.101 0.000 0.257 32 I C 1.127 177.051 176.117 -0.321 0.000 1.184 32 I CA 2.839 64.044 61.300 -0.159 0.000 1.451 32 I CB -0.114 37.784 38.000 -0.169 0.000 1.089 32 I HN -0.140 8.005 8.210 -0.109 0.000 0.441 33 A N -2.958 119.705 122.820 -0.262 0.000 2.307 33 A HA 0.005 4.083 4.320 -0.404 0.000 0.218 33 A C -0.911 176.527 177.584 -0.243 0.000 1.228 33 A CA -0.798 51.059 52.037 -0.300 0.000 0.857 33 A CB -0.006 18.894 19.000 -0.167 0.000 0.897 33 A HN -0.454 7.441 8.150 -0.170 0.154 0.495 34 H N -3.287 115.757 119.070 -0.044 0.000 2.748 34 H HA -0.346 4.189 4.556 -0.034 0.000 0.322 34 H C -1.113 174.197 175.328 -0.029 0.000 1.208 34 H CA 0.679 56.707 56.048 -0.034 0.000 1.151 34 H CB -3.470 26.275 29.762 -0.028 0.000 1.505 34 H HN -0.054 7.959 8.280 -0.119 0.197 0.429 35 N N -8.399 110.331 118.700 0.050 0.000 2.929 35 N HA -0.426 4.354 4.740 -0.000 -0.040 0.234 35 N C -1.124 174.387 175.510 0.001 0.000 0.908 35 N CA 2.399 55.459 53.050 0.017 0.000 0.993 35 N CB -0.640 37.861 38.487 0.025 0.000 1.075 35 N HN 0.565 8.963 8.380 0.031 0.000 0.603 36 N N 1.468 120.165 118.700 -0.005 0.000 2.406 36 N HA -0.097 4.642 4.740 -0.002 0.000 0.274 36 N C 0.223 175.715 175.510 -0.031 0.000 1.249 36 N CA -0.184 52.857 53.050 -0.015 0.000 0.951 36 N CB -0.343 38.132 38.487 -0.019 0.000 1.241 36 N HN -0.602 7.564 8.380 0.000 0.214 0.485 37 I N 6.864 127.423 120.570 -0.019 0.000 2.226 37 I HA -0.456 3.695 4.170 -0.032 0.000 0.245 37 I C 0.969 177.072 176.117 -0.023 0.000 1.100 37 I CA 2.475 63.763 61.300 -0.020 0.000 1.374 37 I CB 0.336 38.334 38.000 -0.004 0.000 1.057 37 I HN -0.047 8.158 8.210 -0.008 0.000 0.413 38 E N -1.021 119.170 120.200 -0.015 0.000 2.058 38 E HA -0.457 3.889 4.350 -0.006 0.000 0.194 38 E C 2.262 178.848 176.600 -0.023 0.000 0.997 38 E CA 3.291 59.684 56.400 -0.012 0.000 0.801 38 E CB -0.403 29.294 29.700 -0.005 0.000 0.746 38 E HN -0.424 8.029 8.360 -0.010 -0.099 0.450 39 M N -0.225 119.355 119.600 -0.034 0.000 2.067 39 M HA -0.370 4.088 4.480 -0.036 0.000 0.260 39 M C 1.737 177.996 176.300 -0.069 0.000 1.069 39 M CA 3.316 58.586 55.300 -0.049 0.000 1.117 39 M CB 0.246 32.808 32.600 -0.063 0.000 1.334 39 M HN -0.500 8.082 8.290 -0.030 -0.309 0.407 40 A N -1.569 121.201 122.820 -0.084 0.000 1.948 40 A HA -0.365 3.875 4.320 -0.133 0.000 0.220 40 A C 1.762 179.273 177.584 -0.121 0.000 1.177 40 A CA 3.211 55.181 52.037 -0.112 0.000 0.636 40 A CB -0.856 18.081 19.000 -0.106 0.000 0.815 40 A HN 0.392 8.391 8.150 -0.074 0.107 0.449 41 K N -2.530 117.817 120.400 -0.088 0.000 2.057 41 K HA -0.392 3.840 4.320 -0.148 0.000 0.207 41 K C 2.342 178.900 176.600 -0.070 0.000 1.049 41 K CA 3.720 59.955 56.287 -0.087 0.000 0.931 41 K CB -0.450 32.035 32.500 -0.025 0.000 0.714 41 K HN 0.121 8.322 8.250 -0.063 0.012 0.440 42 N N -1.077 117.601 118.700 -0.037 0.000 2.120 42 N HA -0.246 4.500 4.740 0.010 0.000 0.188 42 N C 2.085 177.604 175.510 0.015 0.000 1.024 42 N CA 2.784 55.832 53.050 -0.004 0.000 0.852 42 N CB -0.526 37.963 38.487 0.004 0.000 1.003 42 N HN -0.725 7.542 8.380 -0.038 0.090 0.424 43 I N 0.073 120.632 120.570 -0.019 0.000 2.113 43 I HA -0.550 3.714 4.170 0.156 0.000 0.238 43 I C 1.444 177.582 176.117 0.035 0.000 1.070 43 I CA 4.056 65.366 61.300 0.017 0.000 1.332 43 I CB -0.363 37.556 38.000 -0.135 0.000 1.044 43 I HN -0.451 7.642 8.210 -0.059 0.081 0.402 44 L N -1.257 119.863 121.223 -0.172 0.000 2.013 44 L HA -0.540 3.625 4.340 -0.291 0.000 0.212 44 L C 2.060 178.826 176.870 -0.173 0.000 1.073 44 L CA 3.277 57.873 54.840 -0.407 0.000 0.753 44 L CB -0.547 40.888 42.059 -1.040 0.000 0.890 44 L HN -0.245 7.858 8.230 -0.212 0.000 0.432 45 R N -3.207 117.263 120.500 -0.050 0.000 2.152 45 R HA -0.345 4.153 4.340 0.263 0.000 0.232 45 R C 2.922 179.281 176.300 0.099 0.000 1.117 45 R CA 2.906 59.077 56.100 0.118 0.000 0.981 45 R CB -0.135 30.217 30.300 0.087 0.000 0.870 45 R HN -0.044 8.160 8.270 -0.110 0.000 0.451 46 E N -2.171 118.083 120.200 0.091 0.000 2.201 46 E HA -0.056 4.279 4.350 -0.026 0.000 0.193 46 E C 0.593 177.129 176.600 -0.106 0.000 0.957 46 E CA 1.693 58.097 56.400 0.007 0.000 0.858 46 E CB 0.768 30.481 29.700 0.022 0.000 0.816 46 E HN -0.481 7.804 8.360 0.121 0.148 0.475 47 F N -2.308 117.639 119.950 -0.005 0.000 2.208 47 F HA -0.051 4.479 4.527 0.005 0.000 0.282 47 F C 1.798 177.618 175.800 0.034 0.000 1.071 47 F CA 2.612 60.612 58.000 0.001 0.000 1.228 47 F CB 0.649 39.634 39.000 -0.024 0.000 1.088 47 F HN -0.001 8.529 8.300 0.383 0.000 0.512 48 S N -1.267 114.585 115.700 0.254 0.000 2.555 48 S HA -0.065 4.534 4.470 0.215 0.000 0.230 48 S C 0.701 175.498 174.600 0.328 0.000 0.978 48 S CA 1.163 59.519 58.200 0.259 0.000 0.934 48 S CB 0.358 63.693 63.200 0.225 0.000 0.766 48 S HN -0.588 7.870 8.310 0.246 0.000 0.533 49 G N -0.004 108.953 108.800 0.261 0.000 2.511 49 G HA2 0.383 4.468 3.960 0.208 0.000 0.316 49 G HA3 0.383 4.636 3.960 0.195 -0.176 0.316 49 G C -2.923 172.025 174.900 0.080 0.000 1.210 49 G CA -2.045 43.173 45.100 0.196 0.000 0.969 49 G HN -0.841 7.495 8.290 0.200 0.075 0.492 50 P HA -0.012 4.414 4.420 0.010 0.000 0.271 50 P C -0.703 176.590 177.300 -0.012 0.000 1.380 50 P CA 0.024 63.131 63.100 0.011 0.000 0.992 50 P CB -0.252 31.452 31.700 0.006 0.000 1.230 51 S N 5.394 121.073 115.700 -0.036 0.000 2.859 51 S HA -0.047 4.377 4.470 -0.076 0.000 0.245 51 S C -0.735 173.833 174.600 -0.053 0.000 1.008 51 S CA -0.351 57.806 58.200 -0.071 0.000 1.089 51 S CB -0.230 62.894 63.200 -0.127 0.000 0.798 51 S HN 0.309 8.601 8.310 -0.029 0.000 0.477 52 S N -0.485 115.195 115.700 -0.033 0.000 2.694 52 S HA 0.240 4.693 4.470 -0.028 0.000 0.273 52 S C -1.657 172.933 174.600 -0.017 0.000 1.180 52 S CA -0.441 57.744 58.200 -0.025 0.000 0.864 52 S CB 1.877 65.064 63.200 -0.022 0.000 1.198 52 S HN -0.423 7.755 8.310 -0.025 0.117 0.499 53 G N 0.000 108.792 108.800 -0.014 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.955 3.960 -0.009 0.000 0.000 53 G CA 0.000 45.094 45.100 -0.010 0.000 0.000 53 G HN 0.000 8.281 8.290 -0.014 0.000 0.000