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 1d0r_10_A DATA FIRST_RESID 1 DATA SEQUENCE HAEGTFTSDV SSYLEGQAAK EFIAWLVKGR 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 H HA 0.000 4.574 4.556 0.030 0.000 0.296 1 H C 0.000 175.339 175.328 0.018 0.000 0.993 1 H CA 0.000 56.067 56.048 0.032 0.000 1.023 1 H CB 0.000 29.781 29.762 0.032 0.000 1.292 2 A N 1.066 123.989 122.820 0.172 0.000 2.016 2 A HA -0.308 4.054 4.320 0.070 0.000 0.225 2 A C 0.516 178.130 177.584 0.049 0.000 1.230 2 A CA 2.717 54.804 52.037 0.083 0.000 0.678 2 A CB -0.292 18.749 19.000 0.068 0.000 0.826 2 A HN 0.262 8.548 8.150 0.227 0.000 0.484 3 E N -3.565 116.661 120.200 0.042 0.000 2.434 3 E HA 0.042 4.401 4.350 0.014 0.000 0.207 3 E C 0.446 177.052 176.600 0.009 0.000 0.929 3 E CA -0.314 56.096 56.400 0.017 0.000 1.001 3 E CB -0.028 29.675 29.700 0.006 0.000 1.016 3 E HN -0.179 8.169 8.360 0.053 0.043 0.502 4 G N -1.543 107.269 108.800 0.021 0.000 3.432 4 G HA2 -0.211 3.770 3.960 0.034 0.000 0.188 4 G HA3 -0.211 3.739 3.960 -0.017 0.000 0.188 4 G C -0.676 174.222 174.900 -0.004 0.000 2.301 4 G CA -0.111 44.995 45.100 0.010 0.000 1.337 4 G HN -0.805 7.405 8.290 0.041 0.104 0.406 5 T N 5.209 119.728 114.554 -0.059 0.000 2.499 5 T HA -0.331 3.864 4.350 -0.260 0.000 0.210 5 T C 0.868 175.581 174.700 0.021 0.000 0.996 5 T CA 2.002 64.041 62.100 -0.103 0.000 1.212 5 T CB 0.450 69.284 68.868 -0.056 0.000 1.002 5 T HN -0.465 7.831 8.240 -0.066 -0.096 0.416 6 F N 3.062 122.956 119.950 -0.093 0.000 2.625 6 F HA 0.233 4.762 4.527 -0.094 -0.058 0.373 6 F C 0.103 175.799 175.800 -0.172 0.000 1.158 6 F CA -3.529 54.407 58.000 -0.107 0.000 1.354 6 F CB -3.075 35.890 39.000 -0.059 0.000 1.692 6 F HN 0.345 8.472 8.300 -0.289 0.000 0.634 7 T N 1.602 116.097 114.554 -0.099 0.000 2.708 7 T HA -0.363 3.927 4.350 -0.100 0.000 0.266 7 T C 1.783 176.359 174.700 -0.208 0.000 1.037 7 T CA 4.628 66.576 62.100 -0.253 0.000 1.146 7 T CB -0.566 67.983 68.868 -0.532 0.000 0.865 7 T HN 0.295 8.328 8.240 -0.211 0.080 0.435 8 S N 1.915 117.477 115.700 -0.229 0.000 2.365 8 S HA -0.423 4.120 4.470 0.122 0.000 0.221 8 S C 1.636 176.243 174.600 0.011 0.000 1.037 8 S CA 3.509 61.743 58.200 0.058 0.000 1.060 8 S CB -0.722 62.616 63.200 0.230 0.000 0.974 8 S HN 0.349 8.362 8.310 -0.495 0.000 0.427 9 D N 2.992 123.387 120.400 -0.009 0.000 2.205 9 D HA -0.357 4.296 4.640 0.023 0.000 0.190 9 D C 2.133 178.358 176.300 -0.125 0.000 1.002 9 D CA 3.305 57.272 54.000 -0.054 0.000 0.848 9 D CB -0.557 40.185 40.800 -0.096 0.000 0.975 9 D HN -0.263 8.120 8.370 0.023 0.000 0.449 10 V N -0.863 118.861 119.914 -0.317 0.000 2.220 10 V HA -0.598 3.284 4.120 -0.397 0.000 0.250 10 V C 1.825 177.867 176.094 -0.087 0.000 1.056 10 V CA 4.666 66.785 62.300 -0.302 0.000 1.016 10 V CB -0.284 31.337 31.823 -0.337 0.000 0.639 10 V HN -0.069 7.874 8.190 -0.411 0.000 0.446 11 S N -1.201 114.465 115.700 -0.057 0.000 2.359 11 S HA -0.483 3.984 4.470 -0.004 0.000 0.222 11 S C 2.382 176.999 174.600 0.028 0.000 1.038 11 S CA 3.966 62.163 58.200 -0.005 0.000 1.051 11 S CB -0.622 62.580 63.200 0.003 0.000 0.944 11 S HN -0.261 8.000 8.310 -0.082 0.000 0.433 12 S N 3.278 118.998 115.700 0.035 0.000 2.359 12 S HA -0.344 4.143 4.470 0.027 0.000 0.223 12 S C 1.809 176.441 174.600 0.054 0.000 1.039 12 S CA 3.017 61.242 58.200 0.040 0.000 1.042 12 S CB -0.460 62.766 63.200 0.043 0.000 0.915 12 S HN -0.131 8.194 8.310 0.025 0.000 0.439 13 Y N 2.423 122.688 120.300 -0.058 0.000 2.081 13 Y HA -0.425 4.098 4.550 -0.044 0.000 0.280 13 Y C 2.100 177.974 175.900 -0.044 0.000 1.163 13 Y CA 3.708 61.772 58.100 -0.060 0.000 1.135 13 Y CB -0.029 38.369 38.460 -0.104 0.000 0.970 13 Y HN -0.030 8.345 8.280 0.159 0.000 0.498 14 L N -3.409 117.953 121.223 0.232 0.000 1.970 14 L HA -0.578 3.875 4.340 0.189 0.000 0.212 14 L C 2.182 179.090 176.870 0.063 0.000 1.071 14 L CA 2.872 57.796 54.840 0.141 0.000 0.751 14 L CB -0.504 41.604 42.059 0.082 0.000 0.889 14 L HN -0.148 8.206 8.230 0.206 0.000 0.432 15 E N -1.080 119.146 120.200 0.043 0.000 2.065 15 E HA -0.389 3.988 4.350 0.045 0.000 0.201 15 E C 2.668 179.275 176.600 0.012 0.000 1.016 15 E CA 2.788 59.206 56.400 0.029 0.000 0.818 15 E CB -0.702 29.008 29.700 0.016 0.000 0.749 15 E HN -0.016 8.372 8.360 0.047 0.000 0.453 16 G N -2.538 106.245 108.800 -0.028 0.000 2.681 16 G HA2 -0.348 3.582 3.960 -0.050 0.000 0.224 16 G HA3 -0.348 3.532 3.960 -0.134 0.000 0.224 16 G C 1.129 175.994 174.900 -0.058 0.000 1.100 16 G CA 2.240 47.297 45.100 -0.070 0.000 0.743 16 G HN 0.080 8.354 8.290 -0.025 0.000 0.612 17 Q N 0.400 120.175 119.800 -0.042 0.000 2.263 17 Q HA 0.027 4.345 4.340 -0.036 0.000 0.196 17 Q C 1.907 177.920 176.000 0.022 0.000 0.965 17 Q CA 1.474 57.264 55.803 -0.022 0.000 0.851 17 Q CB 0.699 29.426 28.738 -0.019 0.000 0.948 17 Q HN -0.645 7.541 8.270 -0.033 0.064 0.516 18 A N 0.238 123.097 122.820 0.065 0.000 1.869 18 A HA -0.418 3.982 4.320 0.132 0.000 0.218 18 A C 1.772 179.496 177.584 0.233 0.000 1.203 18 A CA 3.088 55.228 52.037 0.172 0.000 0.638 18 A CB -0.929 18.191 19.000 0.199 0.000 0.831 18 A HN -0.311 7.872 8.150 0.054 0.000 0.450 19 A N -2.146 120.764 122.820 0.150 0.000 1.929 19 A HA -0.485 3.921 4.320 0.142 0.000 0.221 19 A C 1.934 179.592 177.584 0.123 0.000 1.211 19 A CA 3.770 55.880 52.037 0.123 0.000 0.657 19 A CB -1.021 18.010 19.000 0.052 0.000 0.827 19 A HN 0.320 8.512 8.150 0.101 0.018 0.462 20 K N -1.470 118.971 120.400 0.069 0.000 1.984 20 K HA -0.262 4.086 4.320 0.047 0.000 0.209 20 K C 2.357 178.974 176.600 0.028 0.000 1.046 20 K CA 2.822 59.133 56.287 0.040 0.000 0.934 20 K CB -0.463 32.041 32.500 0.006 0.000 0.717 20 K HN -0.691 7.498 8.250 0.051 0.091 0.438 21 E N -1.379 118.805 120.200 -0.027 0.000 2.114 21 E HA -0.334 3.957 4.350 -0.099 0.000 0.199 21 E C 3.157 179.644 176.600 -0.188 0.000 1.008 21 E CA 2.775 59.082 56.400 -0.155 0.000 0.810 21 E CB -0.569 28.947 29.700 -0.306 0.000 0.739 21 E HN -0.292 8.060 8.360 -0.014 0.000 0.456 22 F N 0.108 120.100 119.950 0.070 0.000 2.149 22 F HA -0.163 4.473 4.527 0.182 0.000 0.294 22 F C 1.999 177.883 175.800 0.140 0.000 1.095 22 F CA 3.508 61.561 58.000 0.088 0.000 1.276 22 F CB -0.145 38.823 39.000 -0.053 0.000 1.023 22 F HN 0.312 8.658 8.300 0.097 0.012 0.480 23 I N 0.175 120.891 120.570 0.242 0.000 2.147 23 I HA -0.623 3.646 4.170 0.164 0.000 0.245 23 I C 1.500 177.709 176.117 0.154 0.000 1.059 23 I CA 3.218 64.615 61.300 0.161 0.000 1.320 23 I CB -0.648 37.410 38.000 0.096 0.000 1.021 23 I HN 0.136 8.367 8.210 0.222 0.113 0.415 24 A N -1.642 121.258 122.820 0.133 0.000 1.874 24 A HA -0.166 4.198 4.320 0.072 0.000 0.214 24 A C 1.270 178.940 177.584 0.143 0.000 1.189 24 A CA 2.034 54.128 52.037 0.094 0.000 0.615 24 A CB -0.331 18.695 19.000 0.044 0.000 0.830 24 A HN -0.556 7.654 8.150 0.117 0.011 0.443 25 W N 0.152 121.449 121.300 -0.005 0.000 2.290 25 W HA -0.515 4.240 4.660 -0.019 -0.107 0.328 25 W C 1.969 178.526 176.519 0.064 0.000 1.272 25 W CA 4.269 61.624 57.345 0.016 0.000 1.262 25 W CB -0.005 29.478 29.460 0.040 0.000 1.151 25 W HN -0.472 7.806 8.180 0.261 0.058 0.473 26 L N -2.659 118.965 121.223 0.669 0.000 2.450 26 L HA -0.433 4.328 4.340 0.701 0.000 0.225 26 L C 1.250 178.242 176.870 0.205 0.000 1.145 26 L CA 2.345 57.480 54.840 0.492 0.000 0.801 26 L CB -0.637 41.639 42.059 0.360 0.000 0.924 26 L HN -0.007 8.623 8.230 0.672 0.003 0.447 27 V N -5.038 114.942 119.914 0.110 0.000 3.137 27 V HA 0.100 4.243 4.120 0.039 0.000 0.236 27 V C 0.503 176.579 176.094 -0.031 0.000 1.260 27 V CA 1.166 63.488 62.300 0.036 0.000 1.244 27 V CB 1.723 33.571 31.823 0.041 0.000 1.016 27 V HN -0.018 8.043 8.190 0.120 0.202 0.477 28 K N -2.321 118.040 120.400 -0.065 0.000 2.734 28 K HA 0.308 4.555 4.320 -0.121 0.000 0.200 28 K C 0.168 176.644 176.600 -0.206 0.000 1.120 28 K CA -0.810 55.407 56.287 -0.117 0.000 1.067 28 K CB 0.324 32.784 32.500 -0.067 0.000 0.771 28 K HN 0.042 8.272 8.250 -0.035 0.000 0.481 29 G N -1.144 107.435 108.800 -0.369 0.000 2.345 29 G HA2 -0.399 3.012 3.960 -0.914 0.000 0.218 29 G HA3 -0.399 3.336 3.960 -0.375 0.000 0.218 29 G C -0.825 173.799 174.900 -0.459 0.000 1.058 29 G CA 0.326 45.095 45.100 -0.551 0.000 0.632 29 G HN 0.553 8.525 8.290 -0.385 0.087 0.508 30 R N 0.000 120.384 120.500 -0.194 0.000 2.786 30 R HA 0.000 4.416 4.340 0.008 -0.071 0.208 30 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 30 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 30 R HN 0.000 8.083 8.270 -0.167 0.087 0.535