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 2eog_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVKP YGCSECGKAF RSKSYLIIHM RTHTGEKPSG PSSG 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.583 116.280 115.700 -0.006 0.000 2.638 2 S HA 0.211 4.677 4.470 -0.006 0.000 0.274 2 S C -0.484 174.112 174.600 -0.007 0.000 1.157 2 S CA -0.675 57.522 58.200 -0.006 0.000 0.826 2 S CB 1.996 65.192 63.200 -0.007 0.000 1.139 2 S HN -0.103 8.203 8.310 -0.006 0.000 0.474 3 S N 0.980 116.676 115.700 -0.008 0.000 2.931 3 S HA -0.183 4.282 4.470 -0.008 0.000 0.342 3 S C -0.184 174.410 174.600 -0.010 0.000 1.220 3 S CA 0.455 58.650 58.200 -0.009 0.000 1.045 3 S CB 0.430 63.624 63.200 -0.009 0.000 0.758 3 S HN -0.012 8.294 8.310 -0.007 0.000 0.508 4 G N 3.856 112.650 108.800 -0.010 0.000 3.418 4 G HA2 0.180 4.133 3.960 -0.011 0.000 0.325 4 G HA3 0.180 4.134 3.960 -0.010 0.000 0.325 4 G C -1.201 173.692 174.900 -0.012 0.000 1.556 4 G CA -0.386 44.708 45.100 -0.011 0.000 1.047 4 G HN 0.081 8.366 8.290 -0.009 0.000 0.500 5 S N 2.783 118.475 115.700 -0.014 0.000 2.578 5 S HA 0.288 4.749 4.470 -0.014 0.000 0.283 5 S C 0.133 174.722 174.600 -0.017 0.000 1.195 5 S CA -0.302 57.889 58.200 -0.015 0.000 1.050 5 S CB 1.433 64.623 63.200 -0.017 0.000 1.012 5 S HN -0.035 8.266 8.310 -0.014 0.000 0.511 6 S N 3.398 119.088 115.700 -0.018 0.000 2.412 6 S HA -0.016 4.442 4.470 -0.019 0.000 0.223 6 S C -0.639 173.946 174.600 -0.024 0.000 1.048 6 S CA -0.084 58.104 58.200 -0.019 0.000 0.954 6 S CB 0.358 63.547 63.200 -0.018 0.000 0.840 6 S HN 0.185 8.485 8.310 -0.017 0.000 0.503 7 G N 2.995 111.780 108.800 -0.025 0.000 2.686 7 G HA2 -0.087 3.856 3.960 -0.028 0.000 0.211 7 G HA3 -0.087 3.853 3.960 -0.034 0.000 0.211 7 G C -1.353 173.528 174.900 -0.032 0.000 0.829 7 G CA 0.002 45.084 45.100 -0.030 0.000 0.993 7 G HN -0.439 7.837 8.290 -0.022 0.000 0.330 8 V N -0.154 119.742 119.914 -0.030 0.000 3.102 8 V HA 0.300 4.399 4.120 -0.034 0.000 0.312 8 V C -1.957 174.118 176.094 -0.032 0.000 1.135 8 V CA -1.535 60.745 62.300 -0.032 0.000 1.022 8 V CB 1.918 33.722 31.823 -0.031 0.000 1.056 8 V HN -0.340 7.834 8.190 -0.027 0.000 0.436 9 K N 2.399 122.778 120.400 -0.036 0.000 2.532 9 K HA 0.417 4.713 4.320 -0.040 0.000 0.265 9 K C -1.550 174.988 176.600 -0.103 0.000 0.948 9 K CA -1.979 54.286 56.287 -0.037 0.000 0.842 9 K CB 1.821 34.334 32.500 0.022 0.000 1.392 9 K HN 0.027 8.256 8.250 -0.036 0.000 0.436 10 P HA -0.084 4.147 4.420 -0.315 0.000 0.234 10 P C -1.357 175.558 177.300 -0.643 0.000 1.167 10 P CA 0.708 63.498 63.100 -0.516 0.000 0.763 10 P CB 0.422 31.650 31.700 -0.786 0.000 0.835 11 Y N -2.354 118.002 120.300 0.095 0.000 2.406 11 Y HA 0.149 4.769 4.550 0.117 0.000 0.340 11 Y C -1.077 174.922 175.900 0.165 0.000 0.975 11 Y CA -1.086 57.102 58.100 0.146 0.000 1.056 11 Y CB 2.680 41.264 38.460 0.207 0.000 1.210 11 Y HN -0.773 7.397 8.280 -0.061 0.074 0.448 12 G N 1.873 110.850 108.800 0.295 0.000 2.770 12 G HA2 -0.041 4.208 3.960 0.180 0.000 0.298 12 G HA3 -0.041 3.984 3.960 0.108 0.000 0.298 12 G C -1.451 173.576 174.900 0.211 0.000 1.534 12 G CA 0.048 45.266 45.100 0.197 0.000 1.046 12 G HN -0.091 8.372 8.290 0.288 0.000 0.548 13 C N 3.647 123.146 119.300 0.332 0.000 2.494 13 C HA -0.219 4.402 4.460 0.268 0.000 0.399 13 C C 0.154 175.244 174.990 0.168 0.000 1.388 13 C CA 1.246 60.445 59.018 0.301 0.000 1.657 13 C CB 0.746 28.771 27.740 0.475 0.000 2.585 13 C HN -0.055 8.481 8.230 0.510 0.000 0.601 14 S N 3.551 119.317 115.700 0.110 0.000 2.460 14 S HA -0.087 4.414 4.470 0.052 0.000 0.226 14 S C 1.138 175.741 174.600 0.005 0.000 1.057 14 S CA 1.991 60.219 58.200 0.048 0.000 0.948 14 S CB 0.642 63.857 63.200 0.026 0.000 0.822 14 S HN 0.426 8.803 8.310 0.111 0.000 0.512 15 E N 0.418 120.568 120.200 -0.084 0.000 2.082 15 E HA -0.229 4.001 4.350 -0.200 0.000 0.215 15 E C 1.131 177.692 176.600 -0.065 0.000 1.048 15 E CA 2.334 58.576 56.400 -0.262 0.000 0.869 15 E CB -0.220 28.859 29.700 -1.036 0.000 0.773 15 E HN 0.227 8.543 8.360 -0.073 0.000 0.466 16 C N -3.480 115.898 119.300 0.129 0.000 2.513 16 C HA 0.187 4.745 4.460 0.163 0.000 0.292 16 C C 0.661 175.717 174.990 0.110 0.000 1.359 16 C CA -0.010 59.133 59.018 0.208 0.000 1.778 16 C CB 0.991 28.958 27.740 0.379 0.000 2.180 16 C HN -0.457 7.909 8.230 0.228 0.000 0.509 17 G N 1.130 109.992 108.800 0.103 0.000 2.327 17 G HA2 -0.319 3.849 3.960 0.046 0.000 0.159 17 G HA3 -0.319 3.657 3.960 0.026 0.000 0.159 17 G C -1.126 173.762 174.900 -0.020 0.000 1.056 17 G CA -0.317 44.807 45.100 0.040 0.000 0.751 17 G HN -0.144 8.243 8.290 0.163 0.000 0.488 18 K N -1.242 119.124 120.400 -0.055 0.000 2.303 18 K HA 0.401 4.580 4.320 -0.235 0.000 0.233 18 K C -1.883 174.490 176.600 -0.379 0.000 1.046 18 K CA -1.562 54.560 56.287 -0.275 0.000 0.895 18 K CB 3.224 35.451 32.500 -0.455 0.000 1.220 18 K HN -0.344 7.929 8.250 0.038 0.000 0.470 19 A N -2.257 120.141 122.820 -0.705 0.000 2.515 19 A HA 0.430 4.739 4.320 -0.216 -0.119 0.296 19 A C -1.377 175.611 177.584 -0.994 0.000 1.094 19 A CA -1.014 50.695 52.037 -0.547 0.000 0.718 19 A CB 2.861 21.731 19.000 -0.216 0.000 1.307 19 A HN -0.027 7.669 8.150 -0.756 0.000 0.408 20 F N -1.457 118.523 119.950 0.051 0.000 2.730 20 F HA 0.175 4.646 4.527 -0.094 0.000 0.335 20 F C -0.056 175.826 175.800 0.138 0.000 1.212 20 F CA -0.366 57.650 58.000 0.027 0.000 1.016 20 F CB 2.410 41.449 39.000 0.065 0.000 1.290 20 F HN -0.268 8.200 8.300 0.280 0.000 0.495 21 R N 3.615 124.215 120.500 0.168 0.000 2.140 21 R HA -0.386 4.055 4.340 0.169 0.000 0.250 21 R C -0.370 176.134 176.300 0.340 0.000 1.150 21 R CA 2.234 58.448 56.100 0.189 0.000 0.966 21 R CB 0.157 30.504 30.300 0.079 0.000 0.869 21 R HN 0.357 8.632 8.270 0.008 0.000 0.445 22 S N -5.010 110.908 115.700 0.363 0.000 2.638 22 S HA 0.164 4.821 4.470 0.312 0.000 0.298 22 S C 0.090 174.677 174.600 -0.021 0.000 1.111 22 S CA -2.176 56.195 58.200 0.285 0.000 1.027 22 S CB 1.076 64.464 63.200 0.312 0.000 1.064 22 S HN -0.558 7.965 8.310 0.374 0.012 0.525 23 K N 3.697 123.861 120.400 -0.393 0.000 1.984 23 K HA -0.288 3.177 4.320 -1.425 0.000 0.209 23 K C 1.536 177.905 176.600 -0.386 0.000 1.046 23 K CA 3.476 59.285 56.287 -0.797 0.000 0.934 23 K CB -0.079 32.043 32.500 -0.631 0.000 0.717 23 K HN 0.587 8.733 8.250 -0.174 0.000 0.438 24 S N 0.558 116.113 115.700 -0.241 0.000 2.390 24 S HA -0.367 3.977 4.470 -0.211 0.000 0.234 24 S C 1.958 176.414 174.600 -0.240 0.000 1.063 24 S CA 3.722 61.785 58.200 -0.230 0.000 1.108 24 S CB -0.570 62.484 63.200 -0.242 0.000 0.975 24 S HN 0.322 8.513 8.310 -0.198 0.000 0.442 25 Y N -0.954 119.245 120.300 -0.168 0.000 2.102 25 Y HA -0.357 4.150 4.550 -0.071 0.000 0.280 25 Y C 2.319 177.900 175.900 -0.532 0.000 1.178 25 Y CA 3.402 61.415 58.100 -0.145 0.000 1.146 25 Y CB -0.687 37.833 38.460 0.100 0.000 0.968 25 Y HN -0.024 8.216 8.280 -0.074 -0.004 0.504 26 L N -0.888 119.896 121.223 -0.732 0.000 1.970 26 L HA -0.502 2.034 4.340 -3.007 0.000 0.212 26 L C 1.276 177.817 176.870 -0.548 0.000 1.071 26 L CA 3.336 57.396 54.840 -1.299 0.000 0.751 26 L CB -0.553 41.077 42.059 -0.716 0.000 0.889 26 L HN -0.355 7.550 8.230 -0.407 0.080 0.432 27 I N -1.126 119.248 120.570 -0.327 0.000 2.068 27 I HA -0.714 3.369 4.170 -0.145 0.000 0.238 27 I C 1.892 177.919 176.117 -0.150 0.000 1.046 27 I CA 4.551 65.738 61.300 -0.187 0.000 1.306 27 I CB -0.336 37.569 38.000 -0.157 0.000 1.023 27 I HN -0.762 7.243 8.210 -0.341 0.000 0.399 28 I N -3.321 117.163 120.570 -0.144 0.000 2.229 28 I HA -0.624 3.494 4.170 -0.087 0.000 0.250 28 I C 1.564 177.650 176.117 -0.052 0.000 1.096 28 I CA 3.789 65.037 61.300 -0.088 0.000 1.358 28 I CB -0.501 37.457 38.000 -0.070 0.000 1.047 28 I HN -0.251 7.855 8.210 -0.173 0.000 0.422 29 H N -1.100 117.877 119.070 -0.155 0.000 2.307 29 H HA -0.198 4.332 4.556 -0.042 0.000 0.303 29 H C 2.159 177.423 175.328 -0.106 0.000 1.073 29 H CA 3.019 59.009 56.048 -0.096 0.000 1.338 29 H CB 0.359 30.089 29.762 -0.053 0.000 1.389 29 H HN -0.681 7.435 8.280 -0.077 0.118 0.503 30 M N -1.006 118.443 119.600 -0.252 0.000 2.192 30 M HA -0.503 3.882 4.480 -0.158 0.000 0.256 30 M C 2.286 178.461 176.300 -0.209 0.000 1.076 30 M CA 2.664 57.853 55.300 -0.185 0.000 1.075 30 M CB -1.541 31.043 32.600 -0.027 0.000 1.368 30 M HN 0.244 8.428 8.290 -0.077 0.059 0.406 31 R N -1.585 118.808 120.500 -0.180 0.000 2.134 31 R HA -0.391 3.896 4.340 -0.088 0.000 0.248 31 R C 2.769 178.977 176.300 -0.154 0.000 1.143 31 R CA 3.612 59.634 56.100 -0.130 0.000 0.957 31 R CB -0.658 29.580 30.300 -0.104 0.000 0.867 31 R HN -0.376 7.771 8.270 -0.163 0.026 0.441 32 T N -2.975 111.420 114.554 -0.266 0.000 2.684 32 T HA -0.376 3.879 4.350 -0.158 0.000 0.267 32 T C 2.467 177.043 174.700 -0.207 0.000 1.036 32 T CA 3.880 65.821 62.100 -0.264 0.000 1.148 32 T CB -0.243 68.398 68.868 -0.379 0.000 0.863 32 T HN 0.193 8.227 8.240 -0.340 0.002 0.436 33 H N 1.925 120.888 119.070 -0.180 0.000 2.270 33 H HA -0.154 4.361 4.556 -0.067 0.000 0.299 33 H C 1.631 176.920 175.328 -0.065 0.000 1.077 33 H CA 2.698 58.685 56.048 -0.101 0.000 1.294 33 H CB -0.242 29.463 29.762 -0.094 0.000 1.371 33 H HN -0.606 7.280 8.280 -0.534 0.074 0.491 34 T N -2.704 111.886 114.554 0.061 0.000 2.607 34 T HA -0.307 4.061 4.350 0.030 0.000 0.267 34 T C 1.520 176.223 174.700 0.006 0.000 1.049 34 T CA 2.383 64.496 62.100 0.021 0.000 1.162 34 T CB 0.333 69.198 68.868 -0.004 0.000 0.863 34 T HN -0.317 7.948 8.240 0.041 0.000 0.424 35 G N 1.028 109.819 108.800 -0.015 0.000 2.572 35 G HA2 -0.009 3.944 3.960 -0.011 0.000 0.261 35 G HA3 -0.009 3.935 3.960 -0.026 0.000 0.261 35 G C -1.591 173.303 174.900 -0.009 0.000 1.197 35 G CA -0.996 44.094 45.100 -0.016 0.000 0.870 35 G HN -0.319 7.952 8.290 -0.032 0.000 0.548 36 E N -1.082 119.115 120.200 -0.006 0.000 2.485 36 E HA -0.365 3.989 4.350 0.007 0.000 0.266 36 E C -0.569 176.029 176.600 -0.003 0.000 1.137 36 E CA 1.097 57.496 56.400 -0.000 0.000 1.010 36 E CB 0.325 30.024 29.700 -0.002 0.000 0.986 36 E HN -0.164 8.191 8.360 -0.008 0.000 0.460 37 K N -2.842 117.562 120.400 0.006 0.000 3.244 37 K HA -0.232 4.096 4.320 0.013 0.000 0.270 37 K C -1.919 174.684 176.600 0.005 0.000 1.016 37 K CA 0.003 56.293 56.287 0.006 0.000 0.754 37 K CB -1.799 30.699 32.500 -0.004 0.000 1.326 37 K HN 0.371 8.627 8.250 0.010 0.000 0.465 38 P HA -0.058 4.488 4.420 0.029 -0.109 0.215 38 P C 0.208 177.576 177.300 0.114 0.000 1.157 38 P CA 0.786 63.941 63.100 0.091 0.000 0.859 38 P CB 0.420 32.217 31.700 0.162 0.000 0.786 39 S N -2.032 113.728 115.700 0.101 0.000 2.410 39 S HA 0.072 4.626 4.470 0.141 0.000 0.304 39 S C 0.275 174.909 174.600 0.056 0.000 1.095 39 S CA -1.280 56.979 58.200 0.099 0.000 1.089 39 S CB -0.086 63.165 63.200 0.085 0.000 0.968 39 S HN -0.712 7.646 8.310 0.080 0.000 0.480 40 G N 6.540 115.371 108.800 0.051 0.000 2.508 40 G HA2 0.407 4.383 3.960 0.027 0.000 0.217 40 G HA3 0.407 4.381 3.960 0.024 0.000 0.217 40 G C -1.757 173.166 174.900 0.037 0.000 2.004 40 G CA 0.244 45.364 45.100 0.033 0.000 0.750 40 G HN -0.038 8.292 8.290 0.066 0.000 0.730 41 P HA -0.039 4.397 4.420 0.027 0.000 0.230 41 P C -0.465 176.859 177.300 0.040 0.000 1.158 41 P CA 0.218 63.338 63.100 0.034 0.000 0.769 41 P CB 0.150 31.870 31.700 0.033 0.000 0.807 42 S N -1.259 114.475 115.700 0.057 0.000 3.065 42 S HA 0.030 4.530 4.470 0.051 0.000 0.311 42 S C 0.035 174.662 174.600 0.046 0.000 1.204 42 S CA 0.012 58.248 58.200 0.061 0.000 1.040 42 S CB -0.773 62.485 63.200 0.097 0.000 1.436 42 S HN -0.347 7.932 8.310 0.066 0.070 0.532 43 S N 4.706 120.426 115.700 0.032 0.000 2.541 43 S HA 0.123 4.610 4.470 0.027 0.000 0.219 43 S C 0.240 174.853 174.600 0.021 0.000 1.025 43 S CA 0.912 59.127 58.200 0.025 0.000 0.917 43 S CB 1.043 64.255 63.200 0.019 0.000 0.859 43 S HN -0.189 8.139 8.310 0.029 0.000 0.584 44 G N 0.000 108.810 108.800 0.017 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.968 3.960 0.013 0.000 0.000 44 G CA 0.000 45.108 45.100 0.013 0.000 0.000 44 G HN 0.000 8.300 8.290 0.017 0.000 0.000