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 3hoy_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 0.000 177.579 177.584 -0.008 0.000 1.274 25 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 26 T N 0.397 114.945 114.554 -0.008 0.000 0.542 26 T HA -0.039 4.311 4.350 -0.000 0.000 0.774 26 T C -0.149 174.539 174.700 -0.020 0.000 0.992 26 T CA 1.522 63.613 62.100 -0.014 0.000 4.076 26 T CB -0.938 67.918 68.868 -0.021 0.000 2.303 26 T HN 2.031 nan 8.240 nan 0.000 0.398 27 L N -0.144 121.065 121.223 -0.023 0.000 2.491 27 L HA 0.816 5.156 4.340 -0.000 0.000 0.254 27 L C 0.420 177.256 176.870 -0.057 0.000 1.048 27 L CA -1.175 53.647 54.840 -0.030 0.000 0.855 27 L CB 2.087 44.145 42.059 -0.001 0.000 1.466 27 L HN 0.541 nan 8.230 nan 0.000 0.409 28 K N -0.761 119.576 120.400 -0.105 0.000 2.485 28 K HA 0.380 4.700 4.320 -0.000 0.000 0.200 28 K C -0.364 176.226 176.600 -0.017 0.000 1.344 28 K CA 0.063 56.219 56.287 -0.218 0.000 0.948 28 K CB 0.696 32.869 32.500 -0.546 0.000 1.454 28 K HN 0.513 nan 8.250 nan 0.000 0.502 29 Y N -0.135 120.169 120.300 0.008 0.000 2.876 29 Y HA 0.609 5.159 4.550 -0.000 0.000 0.318 29 Y C -0.086 175.819 175.900 0.009 0.000 1.275 29 Y CA -1.614 56.492 58.100 0.009 0.000 1.144 29 Y CB 1.780 40.245 38.460 0.010 0.000 1.376 29 Y HN -0.245 nan 8.280 nan 0.000 0.589 30 I N 0.106 120.794 120.570 0.196 0.000 2.947 30 I HA 0.155 4.325 4.170 -0.000 0.000 0.301 30 I C -1.632 174.523 176.117 0.064 0.000 1.453 30 I CA -0.654 60.706 61.300 0.099 0.000 0.984 30 I CB 2.397 40.437 38.000 0.067 0.000 1.333 30 I HN 0.559 nan 8.210 nan 0.000 0.475 31 C N 2.640 121.970 119.300 0.049 0.000 2.341 31 C HA 0.715 5.175 4.460 -0.000 0.000 0.338 31 C C 1.686 176.683 174.990 0.011 0.000 1.257 31 C CA 0.207 59.246 59.018 0.036 0.000 1.883 31 C CB 0.807 28.578 27.740 0.051 0.000 2.334 31 C HN 0.969 nan 8.230 nan 0.000 0.524 32 A N 3.793 126.608 122.820 -0.009 0.000 1.873 32 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 32 A C 1.863 179.417 177.584 -0.049 0.000 1.193 32 A CA 2.290 54.306 52.037 -0.037 0.000 0.629 32 A CB -0.476 18.487 19.000 -0.061 0.000 0.826 32 A HN 0.939 nan 8.150 nan 0.000 0.447 33 E N -0.725 119.434 120.200 -0.068 0.000 2.034 33 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 33 E C 1.713 178.306 176.600 -0.012 0.000 0.963 33 E CA 1.149 57.508 56.400 -0.068 0.000 0.831 33 E CB -0.551 29.069 29.700 -0.134 0.000 0.801 33 E HN 0.721 nan 8.360 nan 0.000 0.463 34 C N 2.416 121.729 119.300 0.021 0.000 2.842 34 C HA 0.273 4.733 4.460 -0.000 0.000 0.472 34 C C 0.604 175.610 174.990 0.027 0.000 1.272 34 C CA -0.936 58.101 59.018 0.032 0.000 1.549 34 C CB -2.474 25.298 27.740 0.053 0.000 1.870 34 C HN 0.248 nan 8.230 nan 0.000 0.613 35 S N 1.050 116.760 115.700 0.017 0.000 3.502 35 S HA 0.012 4.482 4.470 -0.000 0.000 0.324 35 S C 0.260 174.875 174.600 0.025 0.000 0.612 35 S CA 0.878 59.089 58.200 0.019 0.000 1.910 35 S CB -1.435 61.772 63.200 0.011 0.000 1.166 35 S HN 1.447 nan 8.310 nan 0.000 0.543 36 S N 1.543 117.263 115.700 0.033 0.000 2.647 36 S HA 0.498 4.968 4.470 -0.000 0.000 0.300 36 S C -0.496 174.130 174.600 0.043 0.000 1.129 36 S CA -1.293 56.927 58.200 0.034 0.000 1.029 36 S CB 1.071 64.290 63.200 0.033 0.000 1.007 36 S HN 0.613 nan 8.310 nan 0.000 0.484 37 K N 1.979 122.401 120.400 0.037 0.000 2.527 37 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 37 K C -0.272 176.352 176.600 0.040 0.000 0.981 37 K CA -0.034 56.278 56.287 0.041 0.000 1.009 37 K CB 0.237 32.752 32.500 0.023 0.000 0.895 37 K HN 0.479 nan 8.250 nan 0.000 0.493 38 L N 0.817 122.070 121.223 0.050 0.000 3.468 38 L HA 0.213 4.553 4.340 -0.000 0.000 0.181 38 L C -0.259 176.594 176.870 -0.028 0.000 1.344 38 L CA 0.422 55.285 54.840 0.038 0.000 1.236 38 L CB -0.041 42.082 42.059 0.106 0.000 1.635 38 L HN 0.883 nan 8.230 nan 0.000 0.759 39 S N -0.952 114.681 115.700 -0.113 0.000 2.720 39 S HA 0.001 4.471 4.470 -0.000 0.000 0.856 39 S C -0.918 173.570 174.600 -0.186 0.000 0.798 39 S CA 0.019 58.077 58.200 -0.236 0.000 1.562 39 S CB -1.228 61.890 63.200 -0.137 0.000 1.124 39 S HN 0.328 nan 8.310 nan 0.000 0.277 40 L N 3.113 124.168 121.223 -0.279 0.000 2.834 40 L HA 0.963 5.303 4.340 -0.000 0.000 0.236 40 L C 0.281 177.096 176.870 -0.092 0.000 1.457 40 L CA -0.480 54.295 54.840 -0.109 0.000 1.512 40 L CB 1.434 43.507 42.059 0.023 0.000 1.761 40 L HN 1.238 nan 8.230 nan 0.000 0.515 41 S N -1.443 114.252 115.700 -0.010 0.000 2.701 41 S HA 0.348 4.818 4.470 -0.000 0.000 0.267 41 S C -1.302 173.320 174.600 0.035 0.000 1.034 41 S CA -1.134 57.071 58.200 0.008 0.000 0.867 41 S CB 1.168 64.361 63.200 -0.012 0.000 1.123 41 S HN 0.454 nan 8.310 nan 0.000 0.470 42 R N 0.436 120.956 120.500 0.033 0.000 2.697 42 R HA 0.469 4.809 4.340 -0.000 0.000 0.265 42 R C 0.747 177.062 176.300 0.024 0.000 1.009 42 R CA 1.572 57.692 56.100 0.032 0.000 1.099 42 R CB -0.275 30.040 30.300 0.025 0.000 0.965 42 R HN 0.941 nan 8.270 nan 0.000 0.428 43 T N -0.795 113.774 114.554 0.024 0.000 11.540 43 T HA -0.176 4.174 4.350 -0.000 0.000 0.374 43 T C 0.304 175.016 174.700 0.020 0.000 1.748 43 T CA 1.304 63.415 62.100 0.019 0.000 2.871 43 T CB -1.064 67.812 68.868 0.013 0.000 2.347 43 T HN 0.941 nan 8.240 nan 0.000 0.592 44 D N 3.363 123.778 120.400 0.025 0.000 2.652 44 D HA 0.459 5.099 4.640 -0.000 0.000 0.247 44 D C 0.915 177.236 176.300 0.034 0.000 1.232 44 D CA 0.870 54.886 54.000 0.026 0.000 0.863 44 D CB -0.722 40.093 40.800 0.025 0.000 1.023 44 D HN 1.134 nan 8.370 nan 0.000 0.474 45 A N -0.269 122.570 122.820 0.031 0.000 6.319 45 A HA -0.216 4.104 4.320 -0.000 0.000 0.281 45 A C 0.246 177.857 177.584 0.046 0.000 2.002 45 A CA 0.776 52.832 52.037 0.031 0.000 0.752 45 A CB -0.904 18.109 19.000 0.023 0.000 1.139 45 A HN 0.586 nan 8.150 nan 0.000 0.391 46 V N 0.629 120.565 119.914 0.037 0.000 2.562 46 V HA 0.399 4.519 4.120 -0.000 0.000 0.274 46 V C 0.583 176.697 176.094 0.034 0.000 1.075 46 V CA 0.183 62.509 62.300 0.043 0.000 1.204 46 V CB -0.252 31.581 31.823 0.016 0.000 1.478 46 V HN 0.782 nan 8.190 nan 0.000 0.622 47 R N -0.191 120.333 120.500 0.040 0.000 3.173 47 R HA 0.785 5.125 4.340 -0.000 0.000 0.225 47 R C -0.983 175.345 176.300 0.046 0.000 1.587 47 R CA -0.496 55.625 56.100 0.035 0.000 1.033 47 R CB 1.781 32.092 30.300 0.020 0.000 1.804 47 R HN 0.441 nan 8.270 nan 0.000 0.526 48 C N 0.663 119.986 119.300 0.039 0.000 2.994 48 C HA 0.440 4.900 4.460 -0.000 0.000 0.304 48 C C -1.216 173.791 174.990 0.029 0.000 1.273 48 C CA -0.894 58.150 59.018 0.044 0.000 1.537 48 C CB 1.657 29.432 27.740 0.057 0.000 2.001 48 C HN 0.536 nan 8.230 nan 0.000 0.471 49 K N 3.650 124.067 120.400 0.030 0.000 2.278 49 K HA 0.326 4.646 4.320 -0.000 0.000 0.289 49 K C 0.230 176.841 176.600 0.018 0.000 1.080 49 K CA 0.621 56.920 56.287 0.020 0.000 0.934 49 K CB 0.218 32.730 32.500 0.020 0.000 1.093 49 K HN 0.906 nan 8.250 nan 0.000 0.459 50 D N -0.213 120.193 120.400 0.009 0.000 4.110 50 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 50 D C -0.720 175.573 176.300 -0.011 0.000 0.673 50 D CA 1.017 55.019 54.000 0.004 0.000 1.810 50 D CB -0.944 39.865 40.800 0.015 0.000 1.137 50 D HN 0.603 nan 8.370 nan 0.000 0.570 51 C N 2.946 122.244 119.300 -0.002 0.000 2.499 51 C HA 0.810 5.270 4.460 -0.000 0.000 0.386 51 C C 2.198 177.146 174.990 -0.070 0.000 1.293 51 C CA 0.273 59.260 59.018 -0.053 0.000 1.884 51 C CB -0.029 27.725 27.740 0.024 0.000 2.509 51 C HN 0.551 nan 8.230 nan 0.000 0.566 52 G N 2.019 110.729 108.800 -0.151 0.000 2.628 52 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 52 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 52 G C 0.713 175.594 174.900 -0.032 0.000 1.240 52 G CA 0.934 45.974 45.100 -0.100 0.000 0.792 52 G HN 1.019 nan 8.290 nan 0.000 0.593 53 H N 0.945 120.016 119.070 0.001 0.000 1.828 53 H HA -0.130 4.426 4.556 0.000 0.000 0.319 53 H C 1.194 176.520 175.328 -0.003 0.000 0.826 53 H CA 1.149 57.196 56.048 -0.001 0.000 1.059 53 H CB -0.844 28.918 29.762 -0.000 0.000 1.545 53 H HN 0.541 nan 8.280 nan 0.000 0.285 54 R N 1.677 122.230 120.500 0.088 0.000 2.500 54 R HA -0.015 4.325 4.340 -0.000 0.000 0.212 54 R C 1.992 178.308 176.300 0.026 0.000 1.330 54 R CA 0.440 56.566 56.100 0.045 0.000 1.262 54 R CB -0.173 30.142 30.300 0.024 0.000 0.998 54 R HN 0.445 nan 8.270 nan 0.000 0.484 55 I N -1.242 119.348 120.570 0.033 0.000 4.732 55 I HA 0.161 4.331 4.170 -0.000 0.000 0.183 55 I C 0.659 176.752 176.117 -0.039 0.000 0.976 55 I CA 0.007 61.303 61.300 -0.008 0.000 1.451 55 I CB -0.760 37.232 38.000 -0.012 0.000 1.312 55 I HN 0.110 nan 8.210 nan 0.000 0.434 56 L N 0.039 121.237 121.223 -0.043 0.000 1.161 56 L HA -0.054 4.286 4.340 -0.000 0.000 0.421 56 L C -0.662 176.135 176.870 -0.121 0.000 1.003 56 L CA -0.220 54.578 54.840 -0.071 0.000 1.159 56 L CB -0.692 41.293 42.059 -0.123 0.000 1.272 56 L HN 0.459 nan 8.230 nan 0.000 0.727 57 L N 2.089 123.269 121.223 -0.071 0.000 2.578 57 L HA 0.546 4.886 4.340 -0.000 0.000 0.259 57 L C 0.832 177.673 176.870 -0.049 0.000 1.082 57 L CA -0.691 54.111 54.840 -0.062 0.000 0.843 57 L CB 0.961 43.012 42.059 -0.014 0.000 1.535 57 L HN 0.625 nan 8.230 nan 0.000 0.510 58 K N 0.347 120.755 120.400 0.014 0.000 2.792 58 K HA 0.313 4.633 4.320 -0.000 0.000 0.207 58 K C -0.530 176.152 176.600 0.137 0.000 1.103 58 K CA -0.143 56.215 56.287 0.118 0.000 1.048 58 K CB 0.692 33.239 32.500 0.078 0.000 0.777 58 K HN 0.709 nan 8.250 nan 0.000 0.468 59 A N 1.851 124.732 122.820 0.101 0.000 1.970 59 A HA -0.250 4.070 4.320 -0.000 0.000 0.343 59 A C 0.326 177.948 177.584 0.063 0.000 1.824 59 A CA 0.869 52.951 52.037 0.076 0.000 1.760 59 A CB -0.512 18.534 19.000 0.078 0.000 0.873 59 A HN 0.759 nan 8.150 nan 0.000 0.324 60 R N 0.873 121.402 120.500 0.049 0.000 3.136 60 R HA 0.080 4.420 4.340 -0.000 0.000 0.288 60 R C 0.549 176.873 176.300 0.041 0.000 0.985 60 R CA 1.430 57.557 56.100 0.044 0.000 1.183 60 R CB -0.025 30.300 30.300 0.042 0.000 1.167 60 R HN 0.884 nan 8.270 nan 0.000 0.509 61 T N 1.014 115.590 114.554 0.036 0.000 2.927 61 T HA 0.177 4.527 4.350 -0.000 0.000 0.281 61 T C 0.709 175.423 174.700 0.023 0.000 0.998 61 T CA -0.818 61.298 62.100 0.027 0.000 1.019 61 T CB 1.503 70.384 68.868 0.022 0.000 1.061 61 T HN 0.411 nan 8.240 nan 0.000 0.518 62 K N 0.651 121.060 120.400 0.015 0.000 2.128 62 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 62 K C 0.903 177.509 176.600 0.010 0.000 1.050 62 K CA 0.541 56.835 56.287 0.012 0.000 0.966 62 K CB 0.065 32.569 32.500 0.007 0.000 0.759 62 K HN 0.496 nan 8.250 nan 0.000 0.454 63 R N 2.941 123.444 120.500 0.006 0.000 2.488 63 R HA 0.113 4.453 4.340 -0.000 0.000 0.306 63 R C -0.216 176.084 176.300 -0.000 0.000 1.271 63 R CA -0.244 55.856 56.100 -0.000 0.000 1.022 63 R CB -1.091 29.205 30.300 -0.006 0.000 1.054 63 R HN 0.074 nan 8.270 nan 0.000 0.500 64 L N 0.839 122.066 121.223 0.006 0.000 2.593 64 L HA 0.080 4.420 4.340 -0.000 0.000 0.287 64 L C 0.251 177.114 176.870 -0.012 0.000 1.243 64 L CA -0.650 54.198 54.840 0.013 0.000 0.890 64 L CB 0.294 42.368 42.059 0.025 0.000 1.134 64 L HN 0.353 nan 8.230 nan 0.000 0.502 65 V N 1.460 121.366 119.914 -0.013 0.000 2.644 65 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 65 V C 0.015 176.008 176.094 -0.169 0.000 1.053 65 V CA -0.642 61.587 62.300 -0.119 0.000 0.987 65 V CB 1.192 32.931 31.823 -0.139 0.000 1.006 65 V HN 1.062 nan 8.190 nan 0.000 0.472 66 Q N 1.962 121.570 119.800 -0.321 0.000 2.306 66 Q HA 0.660 5.000 4.340 -0.000 0.000 0.265 66 Q C -1.995 173.691 176.000 -0.523 0.000 1.022 66 Q CA -0.681 54.977 55.803 -0.241 0.000 0.853 66 Q CB 2.019 30.686 28.738 -0.118 0.000 1.327 66 Q HN 0.762 nan 8.270 nan 0.000 0.449 67 F N 1.225 121.176 119.950 0.002 0.000 2.551 67 F HA 0.303 4.830 4.527 -0.000 0.000 0.316 67 F C -0.343 175.457 175.800 0.001 0.000 1.089 67 F CA -0.971 57.030 58.000 0.001 0.000 0.915 67 F CB 1.788 40.789 39.000 0.001 0.000 1.186 67 F HN 0.538 nan 8.300 nan 0.000 0.456 68 E N 0.780 121.087 120.200 0.179 0.000 2.408 68 E HA 0.426 4.776 4.350 -0.000 0.000 0.259 68 E C -0.150 176.524 176.600 0.123 0.000 1.110 68 E CA -0.144 56.320 56.400 0.106 0.000 0.929 68 E CB 0.506 30.253 29.700 0.079 0.000 0.971 68 E HN 0.601 nan 8.360 nan 0.000 0.438 69 A N 1.738 124.603 122.820 0.075 0.000 2.701 69 A HA 0.301 4.621 4.320 -0.000 0.000 0.297 69 A C -0.142 177.463 177.584 0.034 0.000 1.197 69 A CA -0.420 51.650 52.037 0.055 0.000 0.963 69 A CB -0.070 18.956 19.000 0.044 0.000 1.175 69 A HN 0.375 nan 8.150 nan 0.000 0.531 70 R N 0.000 120.522 120.500 0.037 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.114 56.100 0.024 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