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 3h3v_1_M 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 0.000 177.586 177.584 0.003 0.000 1.274 25 A CA 0.000 52.039 52.037 0.003 0.000 0.836 25 A CB 0.000 19.001 19.000 0.002 0.000 0.831 26 T N 0.227 114.784 114.554 0.006 0.000 0.542 26 T HA 0.021 4.371 4.350 -0.000 0.000 0.774 26 T C -0.332 174.371 174.700 0.007 0.000 0.992 26 T CA 0.613 62.717 62.100 0.007 0.000 4.076 26 T CB -0.991 67.879 68.868 0.003 0.000 2.302 26 T HN 2.075 nan 8.240 nan 0.000 0.398 27 L N 0.315 121.547 121.223 0.015 0.000 2.230 27 L HA 0.915 5.255 4.340 -0.000 0.000 0.255 27 L C 0.702 177.588 176.870 0.028 0.000 1.039 27 L CA -0.999 53.852 54.840 0.020 0.000 0.846 27 L CB 2.005 44.084 42.059 0.034 0.000 1.419 27 L HN 0.674 nan 8.230 nan 0.000 0.435 28 K N -1.267 119.156 120.400 0.038 0.000 2.625 28 K HA 0.361 4.681 4.320 -0.000 0.000 0.202 28 K C -0.365 176.451 176.600 0.360 0.000 1.412 28 K CA -0.299 56.028 56.287 0.066 0.000 0.989 28 K CB 0.634 33.029 32.500 -0.174 0.000 1.682 28 K HN 0.643 nan 8.250 nan 0.000 0.496 29 Y N 0.269 120.574 120.300 0.008 0.000 2.686 29 Y HA 0.563 5.113 4.550 -0.000 0.000 0.330 29 Y C 0.103 176.008 175.900 0.009 0.000 1.082 29 Y CA -1.598 56.507 58.100 0.009 0.000 1.158 29 Y CB 1.895 40.361 38.460 0.009 0.000 1.333 29 Y HN -0.109 nan 8.280 nan 0.000 0.519 30 I N 0.167 120.834 120.570 0.162 0.000 3.195 30 I HA 0.266 4.436 4.170 -0.000 0.000 0.313 30 I C -1.352 174.802 176.117 0.061 0.000 1.237 30 I CA -0.812 60.540 61.300 0.086 0.000 0.963 30 I CB 2.450 40.480 38.000 0.049 0.000 1.278 30 I HN 0.537 nan 8.210 nan 0.000 0.460 31 C N 1.450 120.778 119.300 0.046 0.000 2.366 31 C HA 0.725 5.185 4.460 -0.000 0.000 0.345 31 C C 1.646 176.645 174.990 0.016 0.000 1.209 31 C CA 0.046 59.087 59.018 0.039 0.000 2.050 31 C CB 1.071 28.839 27.740 0.047 0.000 2.359 31 C HN 0.950 nan 8.230 nan 0.000 0.527 32 A N 2.867 125.690 122.820 0.005 0.000 1.930 32 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 32 A C 1.803 179.368 177.584 -0.032 0.000 1.175 32 A CA 1.950 53.976 52.037 -0.019 0.000 0.627 32 A CB -0.286 18.695 19.000 -0.031 0.000 0.815 32 A HN 0.966 nan 8.150 nan 0.000 0.443 33 E N -1.144 119.034 120.200 -0.037 0.000 2.121 33 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 33 E C 1.430 178.022 176.600 -0.014 0.000 0.940 33 E CA 0.632 57.003 56.400 -0.048 0.000 0.884 33 E CB -0.144 29.493 29.700 -0.104 0.000 0.874 33 E HN 0.666 nan 8.360 nan 0.000 0.471 34 C N 2.594 121.899 119.300 0.009 0.000 2.389 34 C HA 0.272 4.732 4.460 -0.000 0.000 0.416 34 C C 0.771 175.773 174.990 0.020 0.000 1.304 34 C CA -1.290 57.740 59.018 0.019 0.000 1.675 34 C CB -2.373 25.389 27.740 0.035 0.000 1.989 34 C HN 0.174 nan 8.230 nan 0.000 0.591 35 S N 1.541 117.249 115.700 0.012 0.000 3.139 35 S HA 0.113 4.582 4.470 -0.000 0.000 0.357 35 S C 0.321 174.933 174.600 0.020 0.000 0.831 35 S CA 0.809 59.018 58.200 0.015 0.000 2.150 35 S CB -1.304 61.900 63.200 0.007 0.000 1.191 35 S HN 1.258 nan 8.310 nan 0.000 0.680 36 S N 1.578 117.295 115.700 0.028 0.000 2.733 36 S HA 0.478 4.948 4.470 -0.000 0.000 0.294 36 S C -0.347 174.275 174.600 0.037 0.000 1.149 36 S CA -1.306 56.911 58.200 0.028 0.000 1.034 36 S CB 0.939 64.154 63.200 0.025 0.000 1.015 36 S HN 0.596 nan 8.310 nan 0.000 0.486 37 K N 1.236 121.658 120.400 0.037 0.000 2.604 37 K HA -0.030 4.290 4.320 -0.000 0.000 0.277 37 K C -0.077 176.550 176.600 0.045 0.000 0.966 37 K CA 0.252 56.567 56.287 0.046 0.000 0.991 37 K CB 0.060 32.579 32.500 0.032 0.000 0.865 37 K HN 0.565 nan 8.250 nan 0.000 0.511 38 L N -0.043 121.210 121.223 0.051 0.000 3.738 38 L HA 0.232 4.572 4.340 -0.000 0.000 0.187 38 L C -0.771 176.082 176.870 -0.028 0.000 1.180 38 L CA 0.865 55.723 54.840 0.030 0.000 0.888 38 L CB 0.445 42.548 42.059 0.072 0.000 1.666 38 L HN 0.892 nan 8.230 nan 0.000 0.646 39 S N -1.175 114.466 115.700 -0.098 0.000 2.978 39 S HA 0.082 4.552 4.470 -0.000 0.000 0.855 39 S C -0.843 173.615 174.600 -0.237 0.000 0.951 39 S CA 0.369 58.411 58.200 -0.263 0.000 1.377 39 S CB -0.956 62.151 63.200 -0.154 0.000 0.983 39 S HN 0.587 nan 8.310 nan 0.000 0.235 40 L N 1.623 122.647 121.223 -0.332 0.000 2.733 40 L HA 0.748 5.088 4.340 -0.000 0.000 0.296 40 L C -0.263 176.499 176.870 -0.180 0.000 0.801 40 L CA -0.299 54.427 54.840 -0.190 0.000 1.111 40 L CB 0.918 42.910 42.059 -0.111 0.000 1.668 40 L HN 1.345 nan 8.230 nan 0.000 0.339 41 S N -1.308 114.336 115.700 -0.093 0.000 2.694 41 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 41 S C -1.347 173.249 174.600 -0.006 0.000 1.180 41 S CA -1.124 57.046 58.200 -0.050 0.000 0.864 41 S CB 1.392 64.566 63.200 -0.044 0.000 1.198 41 S HN 0.477 nan 8.310 nan 0.000 0.499 42 R N 1.250 121.753 120.500 0.005 0.000 2.619 42 R HA 0.334 4.674 4.340 -0.000 0.000 0.268 42 R C -0.115 176.191 176.300 0.010 0.000 0.990 42 R CA 1.197 57.306 56.100 0.014 0.000 1.092 42 R CB -0.593 29.714 30.300 0.012 0.000 0.935 42 R HN 0.746 nan 8.270 nan 0.000 0.415 43 T N 2.379 116.943 114.554 0.015 0.000 2.898 43 T HA -0.151 4.199 4.350 -0.000 0.000 0.464 43 T C -0.187 174.518 174.700 0.008 0.000 0.778 43 T CA 1.133 63.240 62.100 0.012 0.000 2.398 43 T CB -0.810 68.063 68.868 0.008 0.000 1.647 43 T HN 0.728 nan 8.240 nan 0.000 0.549 44 D N -0.626 119.781 120.400 0.013 0.000 2.563 44 D HA 0.466 5.106 4.640 -0.000 0.000 0.256 44 D C 0.988 177.299 176.300 0.017 0.000 1.400 44 D CA 0.782 54.787 54.000 0.009 0.000 0.800 44 D CB 0.787 41.588 40.800 0.001 0.000 1.145 44 D HN 0.962 nan 8.370 nan 0.000 0.501 45 A N -0.614 122.219 122.820 0.022 0.000 6.058 45 A HA -0.230 4.090 4.320 -0.000 0.000 0.237 45 A C -0.010 177.598 177.584 0.040 0.000 2.308 45 A CA 0.494 52.546 52.037 0.025 0.000 0.701 45 A CB -0.960 18.051 19.000 0.018 0.000 0.931 45 A HN 0.401 nan 8.150 nan 0.000 0.347 46 V N 0.204 120.142 119.914 0.041 0.000 3.374 46 V HA 0.307 4.427 4.120 -0.000 0.000 0.486 46 V C 0.362 176.487 176.094 0.052 0.000 1.595 46 V CA 0.366 62.700 62.300 0.058 0.000 1.863 46 V CB 0.035 31.888 31.823 0.049 0.000 1.242 46 V HN 0.775 nan 8.190 nan 0.000 0.631 47 R N -0.510 120.016 120.500 0.044 0.000 2.810 47 R HA 0.743 5.083 4.340 -0.000 0.000 0.245 47 R C -0.675 175.653 176.300 0.047 0.000 1.168 47 R CA -0.398 55.725 56.100 0.038 0.000 1.096 47 R CB 1.966 32.277 30.300 0.018 0.000 1.259 47 R HN 0.402 nan 8.270 nan 0.000 0.518 48 C N 0.478 119.805 119.300 0.044 0.000 2.407 48 C HA 0.372 4.832 4.460 -0.000 0.000 0.366 48 C C -0.321 174.689 174.990 0.033 0.000 1.213 48 C CA -0.817 58.230 59.018 0.047 0.000 2.011 48 C CB 0.978 28.753 27.740 0.059 0.000 2.306 48 C HN 0.550 nan 8.230 nan 0.000 0.527 49 K N 3.210 123.629 120.400 0.031 0.000 2.081 49 K HA 0.221 4.541 4.320 -0.000 0.000 0.230 49 K C -0.083 176.530 176.600 0.022 0.000 1.199 49 K CA 0.927 57.227 56.287 0.022 0.000 1.130 49 K CB -0.237 32.274 32.500 0.019 0.000 1.386 49 K HN 0.837 nan 8.250 nan 0.000 0.280 50 D N -1.097 119.315 120.400 0.020 0.000 2.729 50 D HA -0.179 4.461 4.640 -0.000 0.000 0.252 50 D C -0.764 175.548 176.300 0.020 0.000 0.565 50 D CA 0.514 54.525 54.000 0.019 0.000 1.693 50 D CB -0.815 39.999 40.800 0.024 0.000 1.330 50 D HN 0.467 nan 8.370 nan 0.000 0.706 51 C N 2.223 121.549 119.300 0.042 0.000 2.634 51 C HA 0.556 5.016 4.460 -0.000 0.000 0.418 51 C C 2.218 177.219 174.990 0.017 0.000 1.373 51 C CA 0.515 59.569 59.018 0.061 0.000 1.756 51 C CB 0.111 27.943 27.740 0.154 0.000 2.589 51 C HN 0.562 nan 8.230 nan 0.000 0.602 52 G N 1.753 110.506 108.800 -0.079 0.000 2.394 52 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 52 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 52 G C 0.686 175.541 174.900 -0.074 0.000 1.165 52 G CA 0.033 45.072 45.100 -0.101 0.000 0.784 52 G HN 0.919 nan 8.290 nan 0.000 0.535 53 H N 1.467 120.541 119.070 0.008 0.000 3.463 53 H HA -0.073 4.483 4.556 0.000 0.000 0.183 53 H C 0.605 175.938 175.328 0.008 0.000 0.663 53 H CA 0.543 56.595 56.048 0.006 0.000 1.348 53 H CB -0.192 29.573 29.762 0.005 0.000 1.500 53 H HN 0.368 nan 8.280 nan 0.000 0.566 54 R N 3.466 124.013 120.500 0.078 0.000 4.218 54 R HA 0.027 4.367 4.340 -0.000 0.000 0.208 54 R C 1.744 178.075 176.300 0.052 0.000 2.100 54 R CA -0.004 56.128 56.100 0.054 0.000 1.727 54 R CB -0.485 29.833 30.300 0.030 0.000 1.186 54 R HN 0.561 nan 8.270 nan 0.000 0.645 55 I N -1.725 118.884 120.570 0.065 0.000 4.097 55 I HA 0.119 4.289 4.170 -0.000 0.000 0.198 55 I C 0.473 176.594 176.117 0.008 0.000 1.006 55 I CA -0.193 61.126 61.300 0.032 0.000 1.446 55 I CB -0.376 37.642 38.000 0.029 0.000 1.316 55 I HN 0.089 nan 8.210 nan 0.000 0.425 56 L N 0.511 121.734 121.223 -0.000 0.000 0.674 56 L HA -0.070 4.270 4.340 -0.000 0.000 0.368 56 L C -0.906 175.908 176.870 -0.093 0.000 1.003 56 L CA -0.169 54.655 54.840 -0.026 0.000 1.214 56 L CB -0.881 41.169 42.059 -0.014 0.000 0.502 56 L HN 0.454 nan 8.230 nan 0.000 0.301 57 L N 2.302 123.469 121.223 -0.093 0.000 2.298 57 L HA 0.496 4.836 4.340 -0.000 0.000 0.268 57 L C 0.958 177.708 176.870 -0.200 0.000 1.010 57 L CA -0.652 54.113 54.840 -0.125 0.000 0.812 57 L CB 1.881 43.907 42.059 -0.056 0.000 1.331 57 L HN 0.715 nan 8.230 nan 0.000 0.450 58 K N 0.600 120.891 120.400 -0.181 0.000 2.354 58 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 58 K C 0.204 176.823 176.600 0.032 0.000 1.038 58 K CA 0.575 56.777 56.287 -0.142 0.000 1.052 58 K CB 0.605 33.010 32.500 -0.160 0.000 0.861 58 K HN 0.732 nan 8.250 nan 0.000 0.535 59 A N 1.795 124.623 122.820 0.013 0.000 2.437 59 A HA -0.234 4.086 4.320 -0.000 0.000 0.686 59 A C -0.112 177.496 177.584 0.041 0.000 0.152 59 A CA 0.620 52.678 52.037 0.035 0.000 0.079 59 A CB -0.865 18.168 19.000 0.056 0.000 3.971 59 A HN 0.639 nan 8.150 nan 0.000 0.548 60 R N 0.370 120.891 120.500 0.034 0.000 2.686 60 R HA 0.071 4.411 4.340 -0.000 0.000 0.279 60 R C 0.531 176.856 176.300 0.043 0.000 0.972 60 R CA 1.623 57.745 56.100 0.038 0.000 1.103 60 R CB -0.012 30.309 30.300 0.035 0.000 0.959 60 R HN 0.913 nan 8.270 nan 0.000 0.441 61 T N 2.116 116.696 114.554 0.043 0.000 2.934 61 T HA 0.139 4.489 4.350 -0.000 0.000 0.283 61 T C 0.866 175.589 174.700 0.037 0.000 1.005 61 T CA -0.872 61.252 62.100 0.040 0.000 1.041 61 T CB 1.559 70.450 68.868 0.037 0.000 1.042 61 T HN 0.427 nan 8.240 nan 0.000 0.505 62 K N 0.996 121.415 120.400 0.032 0.000 2.025 62 K HA 0.000 4.320 4.320 -0.000 0.000 0.207 62 K C 0.958 177.575 176.600 0.028 0.000 1.049 62 K CA 1.030 57.333 56.287 0.027 0.000 0.933 62 K CB -0.095 32.419 32.500 0.023 0.000 0.714 62 K HN 0.556 nan 8.250 nan 0.000 0.438 63 R N 1.029 121.545 120.500 0.027 0.000 2.734 63 R HA 0.113 4.452 4.340 -0.000 0.000 0.266 63 R C -0.211 176.111 176.300 0.036 0.000 1.044 63 R CA -0.151 55.965 56.100 0.026 0.000 1.128 63 R CB -0.025 30.287 30.300 0.020 0.000 1.010 63 R HN -0.024 nan 8.270 nan 0.000 0.461 64 L N 1.900 123.146 121.223 0.039 0.000 2.375 64 L HA 0.294 4.634 4.340 -0.000 0.000 0.271 64 L C 0.101 177.012 176.870 0.068 0.000 1.107 64 L CA -1.087 53.788 54.840 0.058 0.000 0.806 64 L CB 1.467 43.558 42.059 0.053 0.000 1.146 64 L HN 0.505 nan 8.230 nan 0.000 0.447 65 V N 0.469 120.457 119.914 0.123 0.000 2.370 65 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 65 V C -0.293 175.945 176.094 0.240 0.000 1.023 65 V CA -0.778 61.601 62.300 0.133 0.000 0.857 65 V CB 1.174 33.127 31.823 0.217 0.000 0.985 65 V HN 0.878 nan 8.190 nan 0.000 0.443 66 Q N 2.969 122.823 119.800 0.089 0.000 2.227 66 Q HA 0.647 4.987 4.340 -0.000 0.000 0.245 66 Q C -1.825 174.239 176.000 0.107 0.000 0.926 66 Q CA -0.511 55.390 55.803 0.163 0.000 0.895 66 Q CB 1.601 30.373 28.738 0.056 0.000 1.230 66 Q HN 0.740 nan 8.270 nan 0.000 0.450 67 F N 0.519 120.470 119.950 0.001 0.000 2.611 67 F HA 0.323 4.850 4.527 -0.000 0.000 0.324 67 F C -0.494 175.306 175.800 0.000 0.000 1.061 67 F CA -0.989 57.011 58.000 0.000 0.000 0.954 67 F CB 1.646 40.646 39.000 0.000 0.000 1.301 67 F HN 0.523 nan 8.300 nan 0.000 0.482 68 E N 0.126 120.435 120.200 0.181 0.000 2.354 68 E HA 0.469 4.819 4.350 -0.000 0.000 0.269 68 E C 0.010 176.678 176.600 0.113 0.000 1.036 68 E CA -0.068 56.392 56.400 0.100 0.000 0.876 68 E CB 0.949 30.686 29.700 0.061 0.000 1.009 68 E HN 0.620 nan 8.360 nan 0.000 0.416 69 A N 3.267 126.129 122.820 0.071 0.000 2.275 69 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 69 A C 0.436 178.044 177.584 0.039 0.000 1.201 69 A CA 0.199 52.268 52.037 0.053 0.000 0.843 69 A CB 0.058 19.081 19.000 0.039 0.000 0.873 69 A HN 0.391 nan 8.150 nan 0.000 0.492 70 R N 0.000 120.524 120.500 0.040 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.118 56.100 0.029 0.000 0.921 70 R CB 0.000 30.314 30.300 0.023 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535