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 2elr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKTH LCDMCGKKFK SKGTLKSHKL LHTADG 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 3.932 3.960 -0.046 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 2 S N 3.412 119.108 115.700 -0.006 0.000 2.437 2 S HA 0.282 4.751 4.470 -0.002 0.000 0.305 2 S C 0.394 174.997 174.600 0.005 0.000 1.109 2 S CA -1.343 56.856 58.200 -0.001 0.000 1.099 2 S CB 1.617 64.818 63.200 0.001 0.000 1.004 2 S HN -0.132 8.175 8.310 -0.005 0.000 0.475 3 S N 6.753 122.456 115.700 0.005 0.000 2.506 3 S HA -0.195 4.414 4.470 0.014 -0.130 0.291 3 S C 0.926 175.532 174.600 0.011 0.000 1.230 3 S CA 0.973 59.179 58.200 0.010 0.000 1.107 3 S CB 0.090 63.295 63.200 0.008 0.000 0.942 3 S HN 0.308 8.620 8.310 0.003 0.000 0.502 4 G N 5.577 114.386 108.800 0.016 0.000 2.489 4 G HA2 0.125 4.091 3.960 0.010 0.000 0.271 4 G HA3 0.125 4.095 3.960 0.018 0.000 0.271 4 G C -1.453 173.453 174.900 0.010 0.000 1.427 4 G CA -0.585 44.523 45.100 0.013 0.000 1.057 4 G HN -0.086 8.531 8.290 0.022 -0.314 0.532 5 S N -0.903 114.801 115.700 0.007 0.000 2.508 5 S HA 0.021 4.493 4.470 0.003 0.000 0.284 5 S C 0.199 174.800 174.600 0.001 0.000 1.192 5 S CA -0.667 57.535 58.200 0.003 0.000 1.070 5 S CB 1.211 64.410 63.200 -0.001 0.000 1.004 5 S HN -0.087 8.227 8.310 0.007 0.000 0.493 6 S N 5.605 121.305 115.700 -0.001 0.000 2.780 6 S HA -0.187 4.281 4.470 -0.002 0.000 0.339 6 S C -0.224 174.368 174.600 -0.013 0.000 1.183 6 S CA 0.612 58.809 58.200 -0.005 0.000 1.358 6 S CB 0.028 63.224 63.200 -0.006 0.000 1.167 6 S HN 0.439 8.749 8.310 0.000 0.000 0.556 7 G N 3.617 112.407 108.800 -0.018 0.000 2.626 7 G HA2 0.347 4.291 3.960 -0.027 0.000 0.304 7 G HA3 0.347 4.295 3.960 -0.021 0.000 0.304 7 G C -1.304 173.562 174.900 -0.056 0.000 1.385 7 G CA -0.642 44.441 45.100 -0.028 0.000 0.957 7 G HN -0.418 7.864 8.290 -0.012 0.000 0.504 8 K N 2.603 122.962 120.400 -0.069 0.000 2.090 8 K HA -0.401 3.833 4.320 -0.143 0.000 0.218 8 K C 0.261 176.756 176.600 -0.177 0.000 1.055 8 K CA 1.685 57.901 56.287 -0.118 0.000 0.941 8 K CB -0.757 31.695 32.500 -0.080 0.000 0.722 8 K HN 0.389 8.609 8.250 -0.050 0.000 0.458 9 T N 2.720 117.222 114.554 -0.086 0.000 2.642 9 T HA -0.340 3.998 4.350 -0.020 0.000 0.258 9 T C -0.315 174.383 174.700 -0.002 0.000 1.022 9 T CA 1.015 63.093 62.100 -0.036 0.000 1.266 9 T CB -0.264 68.602 68.868 -0.003 0.000 0.987 9 T HN -0.434 7.775 8.240 -0.057 -0.003 0.518 10 H N 5.460 124.586 119.070 0.093 0.000 3.299 10 H HA -0.340 4.277 4.556 0.102 0.000 0.225 10 H C -0.860 174.579 175.328 0.185 0.000 0.834 10 H CA 0.634 56.764 56.048 0.136 0.000 1.370 10 H CB -0.759 29.101 29.762 0.163 0.000 1.526 10 H HN 0.272 8.524 8.280 -0.047 0.000 0.504 11 L N 4.721 126.065 121.223 0.202 0.000 2.325 11 L HA 0.404 4.969 4.340 0.158 -0.130 0.279 11 L C -1.177 175.817 176.870 0.208 0.000 1.054 11 L CA -0.783 54.156 54.840 0.164 0.000 0.804 11 L CB 2.234 44.339 42.059 0.076 0.000 1.200 11 L HN -0.445 7.866 8.230 0.135 0.000 0.436 12 C N 7.962 127.405 119.300 0.238 0.000 2.239 12 C HA 0.229 4.840 4.460 0.250 0.000 0.325 12 C C -0.424 174.663 174.990 0.162 0.000 1.231 12 C CA -0.788 58.392 59.018 0.271 0.000 1.652 12 C CB -0.012 28.020 27.740 0.486 0.000 2.284 12 C HN 0.866 9.110 8.230 0.201 0.106 0.499 13 D N 7.557 128.020 120.400 0.105 0.000 2.347 13 D HA -0.104 4.564 4.640 0.048 0.000 0.215 13 D C 0.857 177.162 176.300 0.008 0.000 0.976 13 D CA 2.281 56.310 54.000 0.049 0.000 0.884 13 D CB -0.094 40.726 40.800 0.034 0.000 0.915 13 D HN 0.516 8.953 8.370 0.111 0.000 0.526 14 M N -1.937 117.652 119.600 -0.019 0.000 2.132 14 M HA -0.223 4.161 4.480 -0.160 0.000 0.263 14 M C 0.944 177.126 176.300 -0.197 0.000 1.065 14 M CA 3.696 58.879 55.300 -0.195 0.000 1.122 14 M CB 0.220 32.546 32.600 -0.455 0.000 1.365 14 M HN -0.316 7.947 8.290 0.047 0.054 0.411 15 C N -8.492 110.795 119.300 -0.021 0.000 2.683 15 C HA 0.441 4.914 4.460 0.023 0.000 0.491 15 C C 0.561 175.612 174.990 0.102 0.000 1.342 15 C CA -0.234 58.838 59.018 0.090 0.000 2.476 15 C CB 2.725 30.660 27.740 0.325 0.000 3.150 15 C HN -0.085 8.206 8.230 0.101 0.000 0.551 16 G N 2.603 111.480 108.800 0.129 0.000 2.157 16 G HA2 -0.251 3.839 3.960 0.060 0.000 0.118 16 G HA3 -0.251 3.735 3.960 0.043 0.000 0.118 16 G C -1.517 173.399 174.900 0.026 0.000 1.032 16 G CA -0.210 44.930 45.100 0.067 0.000 0.697 16 G HN -0.118 8.292 8.290 0.200 0.000 0.495 17 K N 0.073 120.501 120.400 0.048 0.000 2.156 17 K HA 0.212 4.392 4.320 -0.234 0.000 0.271 17 K C -0.869 175.547 176.600 -0.306 0.000 0.995 17 K CA -0.983 55.183 56.287 -0.202 0.000 0.890 17 K CB 1.957 34.254 32.500 -0.338 0.000 1.073 17 K HN -0.656 7.707 8.250 0.189 0.000 0.454 18 K N 2.245 122.337 120.400 -0.513 0.000 2.182 18 K HA 0.464 4.881 4.320 -0.098 -0.155 0.262 18 K C -0.711 175.483 176.600 -0.676 0.000 0.957 18 K CA -0.819 55.255 56.287 -0.356 0.000 0.842 18 K CB 2.140 34.535 32.500 -0.175 0.000 1.099 18 K HN 0.206 8.147 8.250 -0.516 0.000 0.438 19 F N 2.207 122.174 119.950 0.028 0.000 2.588 19 F HA 0.283 4.808 4.527 -0.003 0.000 0.314 19 F C -0.507 175.351 175.800 0.097 0.000 1.069 19 F CA -1.379 56.641 58.000 0.032 0.000 0.931 19 F CB 3.420 42.424 39.000 0.006 0.000 1.260 19 F HN 0.900 9.229 8.300 0.239 0.115 0.465 20 K N -0.269 120.281 120.400 0.251 0.000 2.166 20 K HA -0.105 4.320 4.320 0.175 0.000 0.201 20 K C 0.242 176.994 176.600 0.252 0.000 1.052 20 K CA 1.443 57.847 56.287 0.194 0.000 0.969 20 K CB 0.200 32.766 32.500 0.109 0.000 0.761 20 K HN 0.235 8.627 8.250 0.237 0.000 0.459 21 S N -0.446 115.364 115.700 0.183 0.000 2.747 21 S HA 0.192 4.739 4.470 0.128 0.000 0.300 21 S C 0.184 174.681 174.600 -0.173 0.000 1.121 21 S CA -1.533 56.709 58.200 0.070 0.000 0.995 21 S CB 1.639 64.854 63.200 0.026 0.000 1.113 21 S HN -0.506 7.914 8.310 0.183 0.000 0.547 22 K N 1.999 122.215 120.400 -0.307 0.000 2.020 22 K HA -0.079 3.699 4.320 -0.904 0.000 0.206 22 K C 2.274 178.694 176.600 -0.300 0.000 1.038 22 K CA 2.527 58.510 56.287 -0.507 0.000 0.947 22 K CB -0.259 32.034 32.500 -0.345 0.000 0.744 22 K HN 0.239 8.400 8.250 -0.149 0.000 0.442 23 G N -0.116 108.577 108.800 -0.179 0.000 2.597 23 G HA2 -0.259 3.624 3.960 -0.128 0.000 0.222 23 G HA3 -0.259 3.643 3.960 -0.097 0.000 0.222 23 G C 1.354 176.152 174.900 -0.171 0.000 1.135 23 G CA 2.712 47.729 45.100 -0.138 0.000 0.759 23 G HN 0.277 8.482 8.290 -0.141 0.000 0.595 24 T N 3.343 117.787 114.554 -0.183 0.000 2.674 24 T HA -0.324 3.939 4.350 -0.144 0.000 0.265 24 T C 1.626 175.999 174.700 -0.545 0.000 1.039 24 T CA 3.653 65.620 62.100 -0.222 0.000 1.150 24 T CB -0.326 68.504 68.868 -0.062 0.000 0.864 24 T HN -0.224 7.914 8.240 -0.148 0.012 0.427 25 L N 1.682 122.448 121.223 -0.761 0.000 2.083 25 L HA -0.290 2.757 4.340 -2.156 0.000 0.209 25 L C 1.017 177.618 176.870 -0.447 0.000 1.083 25 L CA 2.896 57.112 54.840 -1.040 0.000 0.752 25 L CB -0.489 41.222 42.059 -0.580 0.000 0.899 25 L HN -0.592 7.262 8.230 -0.522 0.063 0.433 26 K N -0.432 119.786 120.400 -0.303 0.000 1.978 26 K HA -0.483 3.753 4.320 -0.140 0.000 0.214 26 K C 2.103 178.610 176.600 -0.156 0.000 1.049 26 K CA 3.812 59.992 56.287 -0.178 0.000 0.939 26 K CB -0.290 32.124 32.500 -0.143 0.000 0.721 26 K HN 0.472 8.409 8.250 -0.323 0.119 0.441 27 S N -1.634 113.976 115.700 -0.151 0.000 2.387 27 S HA -0.335 4.076 4.470 -0.098 0.000 0.230 27 S C 2.485 177.014 174.600 -0.119 0.000 1.035 27 S CA 3.175 61.308 58.200 -0.113 0.000 1.014 27 S CB -0.352 62.796 63.200 -0.087 0.000 0.836 27 S HN -0.456 7.756 8.310 -0.163 0.000 0.466 28 H N 1.495 120.409 119.070 -0.260 0.000 2.428 28 H HA -0.134 4.314 4.556 -0.180 0.000 0.296 28 H C 2.157 177.332 175.328 -0.255 0.000 1.062 28 H CA 3.010 58.911 56.048 -0.245 0.000 1.350 28 H CB 0.249 29.827 29.762 -0.307 0.000 1.403 28 H HN -0.577 7.499 8.280 -0.167 0.103 0.533 29 K N -0.371 119.840 120.400 -0.316 0.000 2.025 29 K HA -0.286 3.881 4.320 -0.254 0.000 0.207 29 K C 2.516 178.998 176.600 -0.197 0.000 1.049 29 K CA 3.073 59.227 56.287 -0.222 0.000 0.933 29 K CB 0.046 32.523 32.500 -0.037 0.000 0.714 29 K HN -0.146 7.889 8.250 -0.175 0.110 0.438 30 L N -1.525 119.607 121.223 -0.152 0.000 2.103 30 L HA -0.393 3.907 4.340 -0.067 0.000 0.215 30 L C 2.040 178.834 176.870 -0.126 0.000 1.080 30 L CA 2.955 57.731 54.840 -0.106 0.000 0.764 30 L CB -0.322 41.683 42.059 -0.089 0.000 0.890 30 L HN -0.083 8.060 8.230 -0.145 0.000 0.435 31 L N -4.919 116.170 121.223 -0.222 0.000 2.079 31 L HA -0.466 3.793 4.340 -0.135 0.000 0.210 31 L C 2.431 179.195 176.870 -0.177 0.000 1.081 31 L CA 2.602 57.308 54.840 -0.224 0.000 0.752 31 L CB -0.727 41.142 42.059 -0.317 0.000 0.896 31 L HN -0.779 7.267 8.230 -0.278 0.017 0.433 32 H N -3.628 115.351 119.070 -0.152 0.000 2.387 32 H HA -0.143 4.359 4.556 -0.088 0.000 0.299 32 H C 2.205 177.495 175.328 -0.064 0.000 1.090 32 H CA 2.420 58.404 56.048 -0.106 0.000 1.332 32 H CB -0.148 29.544 29.762 -0.117 0.000 1.386 32 H HN 0.002 7.912 8.280 -0.413 0.122 0.516 33 T N -2.402 112.183 114.554 0.053 0.000 3.820 33 T HA 0.012 4.380 4.350 0.030 0.000 0.224 33 T C -0.643 174.058 174.700 0.003 0.000 0.869 33 T CA -0.321 61.792 62.100 0.022 0.000 0.932 33 T CB -1.492 67.380 68.868 0.006 0.000 1.259 33 T HN -0.646 7.491 8.240 0.021 0.115 0.676 34 A N 4.954 127.779 122.820 0.007 0.000 1.884 34 A HA -0.102 4.212 4.320 -0.010 0.000 0.212 34 A C 1.651 179.236 177.584 0.002 0.000 1.265 34 A CA 1.930 53.966 52.037 -0.002 0.000 0.626 34 A CB 0.438 19.436 19.000 -0.003 0.000 0.943 34 A HN -0.206 7.861 8.150 0.024 0.097 0.466 35 D N 0.231 120.636 120.400 0.008 0.000 2.133 35 D HA -0.188 4.454 4.640 0.004 0.000 0.195 35 D C 1.240 177.542 176.300 0.004 0.000 0.997 35 D CA 0.779 54.783 54.000 0.006 0.000 0.840 35 D CB 0.114 40.919 40.800 0.009 0.000 0.947 35 D HN 0.315 8.693 8.370 0.015 0.000 0.452 36 G N 0.000 108.803 108.800 0.004 0.000 5.446 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 36 G CA 0.000 45.101 45.100 0.002 0.000 0.502 36 G HN 0.000 8.295 8.290 0.008 0.000 0.925