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 3gtp_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.581 177.584 -0.005 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 25 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 26 T N 0.010 114.558 114.554 -0.010 0.000 5.276 26 T HA -0.143 4.203 4.350 -0.008 0.000 0.266 26 T C 0.179 174.871 174.700 -0.012 0.000 2.211 26 T CA 0.966 63.060 62.100 -0.010 0.000 3.791 26 T CB -2.682 66.183 68.868 -0.004 0.000 0.302 26 T HN 1.954 nan 8.240 nan 0.000 1.110 27 L N -0.782 120.431 121.223 -0.017 0.000 2.380 27 L HA 0.625 4.960 4.340 -0.008 0.000 0.273 27 L C 1.072 177.907 176.870 -0.058 0.000 1.138 27 L CA -0.453 54.376 54.840 -0.018 0.000 0.832 27 L CB 0.716 42.770 42.059 -0.010 0.000 1.124 27 L HN -0.094 nan 8.230 nan 0.000 0.454 28 K N 2.160 122.523 120.400 -0.063 0.000 2.436 28 K HA 0.275 4.590 4.320 -0.008 0.000 0.198 28 K C -0.639 175.666 176.600 -0.493 0.000 1.174 28 K CA 0.204 56.357 56.287 -0.223 0.000 0.951 28 K CB 0.677 33.106 32.500 -0.117 0.000 1.040 28 K HN 0.615 nan 8.250 nan 0.000 0.536 29 Y N -0.425 119.880 120.300 0.008 0.000 2.670 29 Y HA 0.488 5.034 4.550 -0.007 0.000 0.334 29 Y C -0.778 175.129 175.900 0.011 0.000 1.185 29 Y CA -1.061 57.044 58.100 0.010 0.000 1.053 29 Y CB 1.921 40.386 38.460 0.010 0.000 1.298 29 Y HN -0.252 nan 8.280 nan 0.000 0.459 30 I N 1.427 122.122 120.570 0.209 0.000 2.752 30 I HA 0.360 4.526 4.170 -0.008 0.000 0.295 30 I C -0.813 175.366 176.117 0.103 0.000 1.219 30 I CA -0.843 60.527 61.300 0.116 0.000 1.030 30 I CB 1.847 39.891 38.000 0.073 0.000 1.259 30 I HN 0.797 nan 8.210 nan 0.000 0.423 31 C N 3.309 122.654 119.300 0.074 0.000 2.500 31 C HA 0.730 5.185 4.460 -0.008 0.000 0.367 31 C C 1.749 176.772 174.990 0.055 0.000 1.283 31 C CA 0.203 59.259 59.018 0.062 0.000 2.456 31 C CB 1.069 28.845 27.740 0.060 0.000 2.457 31 C HN 0.970 nan 8.230 nan 0.000 0.632 32 A N 0.821 123.671 122.820 0.050 0.000 1.970 32 A HA 0.046 4.361 4.320 -0.008 0.000 0.216 32 A C 2.090 179.689 177.584 0.024 0.000 1.170 32 A CA 1.483 53.539 52.037 0.032 0.000 0.645 32 A CB -0.492 18.518 19.000 0.017 0.000 0.816 32 A HN 0.978 nan 8.150 nan 0.000 0.447 33 E N -1.078 119.143 120.200 0.034 0.000 2.099 33 E HA -0.060 4.285 4.350 -0.008 0.000 0.191 33 E C 2.056 178.674 176.600 0.031 0.000 0.962 33 E CA 1.137 57.553 56.400 0.027 0.000 0.826 33 E CB 0.031 29.753 29.700 0.037 0.000 0.788 33 E HN 0.846 nan 8.360 nan 0.000 0.461 34 C N -1.549 117.775 119.300 0.041 0.000 2.480 34 C HA 0.378 4.833 4.460 -0.008 0.000 0.304 34 C C 0.729 175.736 174.990 0.028 0.000 1.399 34 C CA -0.446 58.592 59.018 0.033 0.000 1.900 34 C CB 0.333 28.094 27.740 0.035 0.000 2.194 34 C HN 0.087 nan 8.230 nan 0.000 0.550 35 S N 0.517 116.236 115.700 0.033 0.000 4.090 35 S HA -0.017 4.449 4.470 -0.008 0.000 0.542 35 S C -0.416 174.203 174.600 0.031 0.000 0.699 35 S CA 0.506 58.725 58.200 0.031 0.000 1.161 35 S CB -1.588 61.626 63.200 0.024 0.000 0.653 35 S HN 0.985 nan 8.310 nan 0.000 0.717 36 S N 0.857 116.579 115.700 0.036 0.000 2.508 36 S HA 0.462 4.927 4.470 -0.008 0.000 0.284 36 S C 0.562 175.187 174.600 0.042 0.000 1.192 36 S CA -0.697 57.523 58.200 0.034 0.000 1.070 36 S CB 0.671 63.890 63.200 0.031 0.000 1.004 36 S HN 0.414 nan 8.310 nan 0.000 0.493 37 K N 3.725 124.147 120.400 0.036 0.000 3.165 37 K HA 0.140 4.455 4.320 -0.008 0.000 0.270 37 K C -0.294 176.339 176.600 0.054 0.000 1.111 37 K CA -0.150 56.162 56.287 0.041 0.000 1.216 37 K CB -0.528 31.989 32.500 0.028 0.000 1.229 37 K HN 0.515 nan 8.250 nan 0.000 0.435 38 L N 0.528 121.792 121.223 0.068 0.000 2.503 38 L HA -0.115 4.221 4.340 -0.008 0.000 0.287 38 L C 0.797 177.743 176.870 0.127 0.000 1.252 38 L CA 0.904 55.792 54.840 0.080 0.000 0.835 38 L CB 0.415 42.517 42.059 0.073 0.000 1.099 38 L HN 0.066 nan 8.230 nan 0.000 0.516 39 S N 2.488 118.259 115.700 0.118 0.000 2.689 39 S HA 0.461 4.926 4.470 -0.008 0.000 0.151 39 S C -1.048 173.625 174.600 0.121 0.000 1.155 39 S CA -0.639 57.661 58.200 0.167 0.000 1.144 39 S CB -0.217 63.045 63.200 0.104 0.000 1.526 39 S HN 0.437 nan 8.310 nan 0.000 0.419 40 L N 3.452 124.737 121.223 0.103 0.000 2.334 40 L HA 0.647 4.982 4.340 -0.008 0.000 0.276 40 L C 0.853 177.747 176.870 0.039 0.000 1.014 40 L CA -0.580 54.284 54.840 0.041 0.000 0.815 40 L CB 2.154 44.211 42.059 -0.004 0.000 1.268 40 L HN 0.696 nan 8.230 nan 0.000 0.428 41 S N 2.246 117.965 115.700 0.032 0.000 2.634 41 S HA 0.421 4.887 4.470 -0.008 0.000 0.261 41 S C 0.342 174.948 174.600 0.011 0.000 1.271 41 S CA -0.889 57.331 58.200 0.034 0.000 0.985 41 S CB 0.798 64.015 63.200 0.028 0.000 0.968 41 S HN 0.678 nan 8.310 nan 0.000 0.568 42 R N 0.016 120.525 120.500 0.015 0.000 3.371 42 R HA 0.111 4.446 4.340 -0.008 0.000 0.268 42 R C 0.577 176.874 176.300 -0.005 0.000 1.028 42 R CA 0.398 56.499 56.100 0.002 0.000 1.150 42 R CB -1.780 28.526 30.300 0.009 0.000 1.064 42 R HN 0.718 nan 8.270 nan 0.000 0.503 43 T N -2.134 112.416 114.554 -0.006 0.000 5.977 43 T HA -0.230 4.115 4.350 -0.008 0.000 0.338 43 T C 0.192 174.885 174.700 -0.012 0.000 0.968 43 T CA 2.006 64.101 62.100 -0.007 0.000 2.152 43 T CB -1.028 67.838 68.868 -0.003 0.000 2.416 43 T HN 0.816 nan 8.240 nan 0.000 1.035 44 D N -1.366 119.023 120.400 -0.018 0.000 2.520 44 D HA 0.588 5.223 4.640 -0.008 0.000 0.223 44 D C 1.417 177.692 176.300 -0.041 0.000 1.186 44 D CA 0.929 54.914 54.000 -0.025 0.000 0.821 44 D CB 0.009 40.797 40.800 -0.020 0.000 1.072 44 D HN 0.437 nan 8.370 nan 0.000 0.518 45 A N -1.098 121.695 122.820 -0.045 0.000 3.941 45 A HA -0.339 3.976 4.320 -0.008 0.000 0.355 45 A C 0.764 178.297 177.584 -0.086 0.000 1.675 45 A CA 2.362 54.366 52.037 -0.055 0.000 0.874 45 A CB -1.326 17.651 19.000 -0.038 0.000 1.486 45 A HN 0.425 nan 8.150 nan 0.000 0.583 46 V N -2.874 116.996 119.914 -0.075 0.000 3.109 46 V HA 0.840 4.955 4.120 -0.008 0.000 0.311 46 V C 0.476 176.530 176.094 -0.067 0.000 1.389 46 V CA 0.014 62.263 62.300 -0.085 0.000 1.034 46 V CB 1.136 32.922 31.823 -0.061 0.000 1.105 46 V HN 1.599 nan 8.190 nan 0.000 0.477 47 R N -1.173 119.295 120.500 -0.054 0.000 0.930 47 R HA -0.115 4.221 4.340 -0.008 0.000 0.432 47 R C -0.483 175.795 176.300 -0.036 0.000 1.364 47 R CA 0.466 56.542 56.100 -0.040 0.000 1.105 47 R CB -1.179 29.097 30.300 -0.040 0.000 3.282 47 R HN 1.125 nan 8.270 nan 0.000 0.518 48 C N 2.449 121.733 119.300 -0.026 0.000 2.757 48 C HA 0.467 4.922 4.460 -0.008 0.000 0.303 48 C C -0.169 174.810 174.990 -0.018 0.000 1.745 48 C CA -0.244 58.766 59.018 -0.014 0.000 2.052 48 C CB 0.372 28.110 27.740 -0.003 0.000 1.970 48 C HN 0.612 nan 8.230 nan 0.000 0.586 49 K N 2.237 122.631 120.400 -0.009 0.000 2.592 49 K HA 0.216 4.532 4.320 -0.008 0.000 0.212 49 K C -0.537 176.056 176.600 -0.011 0.000 1.013 49 K CA 0.059 56.340 56.287 -0.010 0.000 1.034 49 K CB 0.612 33.111 32.500 -0.001 0.000 1.292 49 K HN 0.817 nan 8.250 nan 0.000 0.521 50 D N 0.854 121.240 120.400 -0.023 0.000 2.914 50 D HA -0.164 4.471 4.640 -0.008 0.000 0.226 50 D C 0.209 176.491 176.300 -0.029 0.000 1.112 50 D CA 1.032 55.017 54.000 -0.025 0.000 0.778 50 D CB -1.047 39.745 40.800 -0.014 0.000 1.095 50 D HN 0.695 nan 8.370 nan 0.000 0.436 51 C N -2.408 116.863 119.300 -0.048 0.000 4.635 51 C HA 0.565 5.020 4.460 -0.008 0.000 0.400 51 C C 2.111 176.999 174.990 -0.170 0.000 1.766 51 C CA 1.292 60.273 59.018 -0.060 0.000 1.939 51 C CB 0.079 27.823 27.740 0.007 0.000 3.009 51 C HN 0.921 nan 8.230 nan 0.000 0.621 52 G N 1.638 110.349 108.800 -0.149 0.000 5.431 52 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.322 52 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.322 52 G C -0.002 174.812 174.900 -0.143 0.000 1.370 52 G CA 0.753 45.734 45.100 -0.197 0.000 0.963 52 G HN 1.032 nan 8.290 nan 0.000 0.797 53 H N 2.516 121.582 119.070 -0.007 0.000 3.188 53 H HA 0.009 4.560 4.556 -0.008 0.000 0.255 53 H C 1.710 177.030 175.328 -0.013 0.000 0.815 53 H CA 1.247 57.290 56.048 -0.008 0.000 1.436 53 H CB 0.020 29.779 29.762 -0.004 0.000 1.378 53 H HN 0.591 nan 8.280 nan 0.000 0.510 54 R N 3.544 124.099 120.500 0.091 0.000 2.387 54 R HA -0.025 4.310 4.340 -0.008 0.000 0.203 54 R C 1.849 178.164 176.300 0.025 0.000 1.121 54 R CA 0.186 56.305 56.100 0.032 0.000 1.129 54 R CB -0.248 30.061 30.300 0.015 0.000 0.905 54 R HN 0.608 nan 8.270 nan 0.000 0.477 55 I N -1.208 119.392 120.570 0.051 0.000 2.209 55 I HA -0.064 4.101 4.170 -0.008 0.000 0.220 55 I C 0.698 176.826 176.117 0.019 0.000 1.056 55 I CA 0.344 61.662 61.300 0.031 0.000 1.354 55 I CB -0.628 37.391 38.000 0.031 0.000 1.145 55 I HN 0.001 nan 8.210 nan 0.000 0.396 56 L N -0.129 121.114 121.223 0.033 0.000 0.591 56 L HA -0.154 4.181 4.340 -0.008 0.000 0.356 56 L C -0.895 176.026 176.870 0.084 0.000 1.004 56 L CA -0.004 54.863 54.840 0.045 0.000 1.223 56 L CB -0.639 41.407 42.059 -0.021 0.000 0.054 56 L HN 0.441 nan 8.230 nan 0.000 0.096 57 L N 1.712 123.020 121.223 0.143 0.000 2.403 57 L HA 0.512 4.847 4.340 -0.008 0.000 0.253 57 L C 0.281 177.278 176.870 0.212 0.000 1.045 57 L CA -0.834 54.095 54.840 0.148 0.000 0.845 57 L CB 1.897 44.006 42.059 0.083 0.000 1.447 57 L HN 0.545 nan 8.230 nan 0.000 0.411 58 K N 0.445 120.912 120.400 0.113 0.000 2.440 58 K HA 0.368 4.683 4.320 -0.008 0.000 0.206 58 K C 0.696 177.247 176.600 -0.081 0.000 1.025 58 K CA 0.711 56.989 56.287 -0.016 0.000 1.135 58 K CB 0.392 32.874 32.500 -0.030 0.000 0.856 58 K HN 0.758 nan 8.250 nan 0.000 0.502 59 A N 0.584 123.393 122.820 -0.019 0.000 1.619 59 A HA -0.319 3.997 4.320 -0.008 0.000 0.328 59 A C 0.434 178.004 177.584 -0.023 0.000 1.894 59 A CA 1.802 53.825 52.037 -0.024 0.000 1.077 59 A CB -0.785 18.184 19.000 -0.052 0.000 1.467 59 A HN 0.465 nan 8.150 nan 0.000 0.713 60 R N -2.490 117.984 120.500 -0.043 0.000 3.343 60 R HA 0.494 4.829 4.340 -0.008 0.000 0.282 60 R C -0.704 175.572 176.300 -0.041 0.000 0.974 60 R CA 0.551 56.634 56.100 -0.028 0.000 0.857 60 R CB -0.013 30.280 30.300 -0.012 0.000 1.322 60 R HN 1.116 nan 8.270 nan 0.000 0.537 61 T N 1.102 115.639 114.554 -0.029 0.000 2.936 61 T HA 0.495 4.840 4.350 -0.008 0.000 0.282 61 T C -0.090 174.599 174.700 -0.020 0.000 1.003 61 T CA -0.910 61.172 62.100 -0.030 0.000 1.005 61 T CB 1.251 70.102 68.868 -0.028 0.000 1.097 61 T HN 0.447 nan 8.240 nan 0.000 0.532 62 K N 0.378 120.766 120.400 -0.020 0.000 2.861 62 K HA 0.234 4.549 4.320 -0.008 0.000 0.210 62 K C 0.346 176.938 176.600 -0.014 0.000 1.112 62 K CA -0.315 55.964 56.287 -0.013 0.000 1.076 62 K CB 0.406 32.898 32.500 -0.013 0.000 0.853 62 K HN 0.280 nan 8.250 nan 0.000 0.463 63 R N 1.485 121.975 120.500 -0.018 0.000 3.863 63 R HA 0.215 4.550 4.340 -0.008 0.000 0.304 63 R C -0.448 175.838 176.300 -0.023 0.000 1.485 63 R CA -0.384 55.703 56.100 -0.022 0.000 1.355 63 R CB -0.505 29.778 30.300 -0.028 0.000 1.457 63 R HN 0.166 nan 8.270 nan 0.000 0.669 64 L N 1.811 123.027 121.223 -0.011 0.000 2.795 64 L HA -0.135 4.200 4.340 -0.008 0.000 0.290 64 L C 0.875 177.736 176.870 -0.014 0.000 1.206 64 L CA 0.420 55.261 54.840 0.001 0.000 0.919 64 L CB -0.371 41.696 42.059 0.014 0.000 1.227 64 L HN 0.084 nan 8.230 nan 0.000 0.483 65 V N 1.320 121.224 119.914 -0.017 0.000 2.785 65 V HA 0.362 4.478 4.120 -0.008 0.000 0.300 65 V C 0.137 176.135 176.094 -0.159 0.000 1.062 65 V CA -0.928 61.300 62.300 -0.119 0.000 1.029 65 V CB 1.428 33.142 31.823 -0.182 0.000 1.024 65 V HN 0.772 nan 8.190 nan 0.000 0.477 66 Q N 1.240 120.869 119.800 -0.285 0.000 2.221 66 Q HA 0.602 4.937 4.340 -0.008 0.000 0.242 66 Q C -1.771 173.941 176.000 -0.481 0.000 0.940 66 Q CA -0.557 55.116 55.803 -0.216 0.000 0.896 66 Q CB 1.759 30.421 28.738 -0.127 0.000 1.226 66 Q HN 0.803 nan 8.270 nan 0.000 0.463 67 F N 1.605 121.553 119.950 -0.003 0.000 2.941 67 F HA 0.114 4.640 4.527 -0.001 0.000 0.359 67 F C -0.794 175.005 175.800 -0.002 0.000 1.231 67 F CA -1.093 56.906 58.000 -0.002 0.000 1.089 67 F CB 1.392 40.391 39.000 -0.002 0.000 1.407 67 F HN 0.463 nan 8.300 nan 0.000 0.538 68 E N 1.583 121.886 120.200 0.172 0.000 2.752 68 E HA 0.143 4.488 4.350 -0.008 0.000 0.241 68 E C 0.535 177.217 176.600 0.137 0.000 1.016 68 E CA 0.231 56.702 56.400 0.118 0.000 0.952 68 E CB 0.472 30.221 29.700 0.081 0.000 0.921 68 E HN 0.543 nan 8.360 nan 0.000 0.515 69 A N 4.218 127.093 122.820 0.091 0.000 2.310 69 A HA 0.100 4.416 4.320 -0.008 0.000 0.230 69 A C 0.184 177.788 177.584 0.033 0.000 1.294 69 A CA -0.149 51.923 52.037 0.059 0.000 0.898 69 A CB -0.242 18.784 19.000 0.043 0.000 0.917 69 A HN 0.484 nan 8.150 nan 0.000 0.491 70 R N 0.000 120.525 120.500 0.041 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.116 56.100 0.026 0.000 0.921 70 R CB 0.000 30.315 30.300 0.025 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535