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 3how_1_L DATA FIRST_RESID 27 DATA SEQUENCE LKYICAECSS KLSLSRTDAV RCKDCGHRIL LKARTKRLVQ FEAR 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.911 176.870 0.068 0.000 1.165 27 L CA 0.000 54.865 54.840 0.042 0.000 0.813 27 L CB 0.000 42.080 42.059 0.035 0.000 0.961 28 K N 1.327 121.797 120.400 0.117 0.000 3.108 28 K HA 0.267 4.587 4.320 -0.000 0.000 0.270 28 K C -0.492 176.322 176.600 0.356 0.000 2.640 28 K CA -0.348 56.072 56.287 0.221 0.000 1.551 28 K CB 0.284 32.923 32.500 0.230 0.000 2.885 28 K HN 0.528 nan 8.250 nan 0.000 0.433 29 Y N 1.123 121.427 120.300 0.007 0.000 2.418 29 Y HA 0.573 5.123 4.550 -0.000 0.000 0.327 29 Y C 0.673 176.576 175.900 0.006 0.000 1.309 29 Y CA -1.062 57.043 58.100 0.007 0.000 1.423 29 Y CB 1.093 39.558 38.460 0.008 0.000 1.423 29 Y HN 0.044 nan 8.280 nan 0.000 0.532 30 I N -0.271 120.396 120.570 0.162 0.000 3.263 30 I HA 0.225 4.395 4.170 -0.000 0.000 0.314 30 I C -1.516 174.644 176.117 0.071 0.000 1.269 30 I CA -0.866 60.486 61.300 0.087 0.000 0.942 30 I CB 2.374 40.399 38.000 0.042 0.000 1.305 30 I HN 0.537 nan 8.210 nan 0.000 0.474 31 C N 1.792 121.120 119.300 0.047 0.000 2.329 31 C HA 0.739 5.199 4.460 -0.000 0.000 0.329 31 C C 1.589 176.583 174.990 0.006 0.000 1.275 31 C CA 0.080 59.120 59.018 0.036 0.000 1.726 31 C CB 0.543 28.306 27.740 0.038 0.000 2.291 31 C HN 0.957 nan 8.230 nan 0.000 0.514 32 A N 4.216 127.031 122.820 -0.010 0.000 1.859 32 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 32 A C 1.781 179.328 177.584 -0.062 0.000 1.198 32 A CA 2.486 54.499 52.037 -0.041 0.000 0.629 32 A CB -0.504 18.459 19.000 -0.061 0.000 0.830 32 A HN 0.952 nan 8.150 nan 0.000 0.446 33 E N -0.531 119.613 120.200 -0.092 0.000 2.021 33 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 33 E C 1.586 178.162 176.600 -0.040 0.000 0.971 33 E CA 0.950 57.295 56.400 -0.092 0.000 0.825 33 E CB -0.715 28.892 29.700 -0.154 0.000 0.788 33 E HN 0.713 nan 8.360 nan 0.000 0.460 34 C N 2.765 122.054 119.300 -0.018 0.000 3.424 34 C HA 0.337 4.797 4.460 -0.000 0.000 0.577 34 C C 0.596 175.590 174.990 0.006 0.000 1.086 34 C CA -1.263 57.756 59.018 0.002 0.000 1.153 34 C CB -2.380 25.371 27.740 0.018 0.000 1.411 34 C HN 0.249 nan 8.230 nan 0.000 0.636 35 S N 1.714 117.414 115.700 -0.001 0.000 3.364 35 S HA 0.151 4.621 4.470 -0.000 0.000 0.398 35 S C 0.328 174.935 174.600 0.013 0.000 1.011 35 S CA 0.703 58.907 58.200 0.005 0.000 1.756 35 S CB -0.977 62.223 63.200 -0.001 0.000 1.100 35 S HN 1.508 nan 8.310 nan 0.000 0.613 36 S N 2.224 117.936 115.700 0.021 0.000 2.746 36 S HA 0.388 4.858 4.470 -0.000 0.000 0.273 36 S C -0.488 174.131 174.600 0.032 0.000 1.172 36 S CA -1.258 56.956 58.200 0.023 0.000 1.116 36 S CB 0.539 63.752 63.200 0.021 0.000 1.057 36 S HN 0.661 nan 8.310 nan 0.000 0.483 37 K N 2.110 122.529 120.400 0.032 0.000 2.502 37 K HA -0.073 4.247 4.320 -0.000 0.000 0.268 37 K C 0.084 176.708 176.600 0.040 0.000 1.025 37 K CA 0.181 56.492 56.287 0.041 0.000 1.139 37 K CB 0.065 32.584 32.500 0.032 0.000 0.810 37 K HN 0.576 nan 8.250 nan 0.000 0.483 38 L N 1.590 122.846 121.223 0.055 0.000 3.886 38 L HA 0.349 4.689 4.340 -0.000 0.000 0.194 38 L C -0.085 176.782 176.870 -0.005 0.000 1.190 38 L CA 1.066 55.924 54.840 0.030 0.000 1.103 38 L CB 0.134 42.219 42.059 0.044 0.000 1.665 38 L HN 0.879 nan 8.230 nan 0.000 0.752 39 S N -1.434 114.240 115.700 -0.044 0.000 3.860 39 S HA 0.070 4.540 4.470 -0.000 0.000 0.712 39 S C -0.757 173.694 174.600 -0.248 0.000 1.287 39 S CA 0.384 58.441 58.200 -0.237 0.000 1.330 39 S CB -1.054 62.070 63.200 -0.126 0.000 0.442 39 S HN 0.934 nan 8.310 nan 0.000 0.798 40 L N 0.321 121.335 121.223 -0.349 0.000 3.075 40 L HA 0.511 4.851 4.340 -0.000 0.000 0.310 40 L C -0.422 176.307 176.870 -0.236 0.000 0.853 40 L CA -0.440 54.266 54.840 -0.223 0.000 1.081 40 L CB 0.873 42.832 42.059 -0.166 0.000 1.683 40 L HN 0.809 nan 8.230 nan 0.000 0.354 41 S N -1.296 114.318 115.700 -0.143 0.000 2.921 41 S HA 0.589 5.059 4.470 -0.000 0.000 0.315 41 S C -1.023 173.536 174.600 -0.068 0.000 1.087 41 S CA -0.837 57.303 58.200 -0.100 0.000 0.877 41 S CB 1.607 64.770 63.200 -0.062 0.000 1.340 41 S HN 0.414 nan 8.310 nan 0.000 0.622 42 R N 1.489 121.967 120.500 -0.036 0.000 2.585 42 R HA 0.171 4.511 4.340 -0.000 0.000 0.275 42 R C -0.181 176.108 176.300 -0.018 0.000 1.018 42 R CA 0.781 56.871 56.100 -0.018 0.000 1.072 42 R CB -0.352 29.943 30.300 -0.007 0.000 0.953 42 R HN 0.739 nan 8.270 nan 0.000 0.419 43 T N 1.730 116.278 114.554 -0.010 0.000 3.803 43 T HA -0.130 4.220 4.350 -0.000 0.000 0.376 43 T C -0.403 174.288 174.700 -0.014 0.000 0.761 43 T CA 1.051 63.146 62.100 -0.008 0.000 1.962 43 T CB -0.984 67.880 68.868 -0.006 0.000 1.780 43 T HN 0.735 nan 8.240 nan 0.000 0.771 44 D N 0.074 120.462 120.400 -0.021 0.000 2.696 44 D HA 0.510 5.150 4.640 -0.000 0.000 0.269 44 D C 1.161 177.450 176.300 -0.018 0.000 1.319 44 D CA 0.670 54.654 54.000 -0.026 0.000 0.826 44 D CB 0.563 41.335 40.800 -0.046 0.000 1.086 44 D HN 0.925 nan 8.370 nan 0.000 0.481 45 A N -0.531 122.284 122.820 -0.008 0.000 6.226 45 A HA -0.249 4.071 4.320 -0.000 0.000 0.254 45 A C 0.300 177.889 177.584 0.008 0.000 2.160 45 A CA 0.525 52.563 52.037 0.001 0.000 0.705 45 A CB -0.764 18.236 19.000 0.000 0.000 1.036 45 A HN 0.298 nan 8.150 nan 0.000 0.366 46 V N 0.350 120.276 119.914 0.019 0.000 3.187 46 V HA 0.286 4.406 4.120 -0.000 0.000 0.402 46 V C 0.456 176.577 176.094 0.045 0.000 1.457 46 V CA 0.383 62.707 62.300 0.039 0.000 1.409 46 V CB -0.047 31.805 31.823 0.050 0.000 1.218 46 V HN 0.735 nan 8.190 nan 0.000 0.595 47 R N -0.493 120.025 120.500 0.031 0.000 2.782 47 R HA 0.677 5.017 4.340 -0.000 0.000 0.258 47 R C -0.550 175.773 176.300 0.037 0.000 1.055 47 R CA -0.449 55.672 56.100 0.036 0.000 1.065 47 R CB 2.010 32.323 30.300 0.022 0.000 1.172 47 R HN 0.383 nan 8.270 nan 0.000 0.510 48 C N 0.840 120.167 119.300 0.045 0.000 2.335 48 C HA 0.331 4.791 4.460 -0.000 0.000 0.363 48 C C -0.145 174.863 174.990 0.029 0.000 1.198 48 C CA -0.738 58.306 59.018 0.043 0.000 2.279 48 C CB 0.476 28.250 27.740 0.057 0.000 2.334 48 C HN 0.536 nan 8.230 nan 0.000 0.559 49 K N 3.604 124.018 120.400 0.024 0.000 2.155 49 K HA 0.293 4.613 4.320 -0.000 0.000 0.240 49 K C -0.126 176.486 176.600 0.020 0.000 1.193 49 K CA 0.604 56.900 56.287 0.016 0.000 1.104 49 K CB -0.003 32.504 32.500 0.011 0.000 1.558 49 K HN 0.872 nan 8.250 nan 0.000 0.313 50 D N -0.837 119.577 120.400 0.022 0.000 2.546 50 D HA -0.170 4.470 4.640 -0.000 0.000 0.256 50 D C -0.914 175.407 176.300 0.034 0.000 0.473 50 D CA 0.160 54.175 54.000 0.025 0.000 1.516 50 D CB -0.697 40.119 40.800 0.026 0.000 1.393 50 D HN 0.385 nan 8.370 nan 0.000 0.738 51 C N 2.812 122.144 119.300 0.053 0.000 2.662 51 C HA 0.573 5.033 4.460 -0.000 0.000 0.402 51 C C 2.235 177.272 174.990 0.078 0.000 1.397 51 C CA 0.437 59.507 59.018 0.087 0.000 1.575 51 C CB -0.439 27.379 27.740 0.130 0.000 2.406 51 C HN 0.527 nan 8.230 nan 0.000 0.609 52 G N 2.264 111.084 108.800 0.033 0.000 2.440 52 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 52 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 52 G C 0.767 175.687 174.900 0.033 0.000 1.154 52 G CA 0.207 45.309 45.100 0.004 0.000 0.767 52 G HN 0.914 nan 8.290 nan 0.000 0.552 53 H N 1.348 120.425 119.070 0.012 0.000 3.033 53 H HA -0.094 4.462 4.556 -0.000 0.000 0.192 53 H C 0.817 176.155 175.328 0.017 0.000 0.638 53 H CA 0.656 56.711 56.048 0.013 0.000 1.435 53 H CB -0.076 29.693 29.762 0.012 0.000 1.443 53 H HN 0.434 nan 8.280 nan 0.000 0.435 54 R N 4.180 124.742 120.500 0.102 0.000 3.457 54 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 54 R C 1.769 178.118 176.300 0.082 0.000 1.833 54 R CA 0.060 56.206 56.100 0.076 0.000 1.554 54 R CB -0.209 30.117 30.300 0.043 0.000 1.143 54 R HN 0.455 nan 8.270 nan 0.000 0.557 55 I N -1.464 119.163 120.570 0.095 0.000 3.691 55 I HA 0.151 4.321 4.170 -0.000 0.000 0.226 55 I C 0.582 176.734 176.117 0.058 0.000 1.020 55 I CA 0.120 61.458 61.300 0.065 0.000 1.479 55 I CB -0.817 37.211 38.000 0.046 0.000 1.350 55 I HN 0.136 nan 8.210 nan 0.000 0.438 56 L N 0.827 122.081 121.223 0.051 0.000 2.178 56 L HA -0.137 4.203 4.340 -0.000 0.000 0.544 56 L C -0.257 176.609 176.870 -0.007 0.000 1.001 56 L CA -0.170 54.705 54.840 0.059 0.000 1.227 56 L CB -1.110 41.032 42.059 0.138 0.000 1.826 56 L HN 0.448 nan 8.230 nan 0.000 0.953 57 L N 2.488 123.691 121.223 -0.033 0.000 2.926 57 L HA 0.537 4.877 4.340 -0.000 0.000 0.183 57 L C 1.063 177.807 176.870 -0.209 0.000 1.766 57 L CA -0.527 54.255 54.840 -0.095 0.000 2.062 57 L CB 0.345 42.372 42.059 -0.054 0.000 2.755 57 L HN 0.640 nan 8.230 nan 0.000 0.584 58 K N -0.267 120.026 120.400 -0.177 0.000 2.817 58 K HA 0.315 4.635 4.320 -0.000 0.000 0.183 58 K C -0.695 175.849 176.600 -0.094 0.000 1.145 58 K CA 0.065 56.208 56.287 -0.241 0.000 1.114 58 K CB 0.884 33.173 32.500 -0.353 0.000 0.767 58 K HN 0.638 nan 8.250 nan 0.000 0.453 59 A N 1.696 124.493 122.820 -0.039 0.000 2.540 59 A HA -0.256 4.064 4.320 -0.000 0.000 0.325 59 A C 0.309 177.891 177.584 -0.003 0.000 1.952 59 A CA 1.002 53.036 52.037 -0.005 0.000 2.090 59 A CB -0.332 18.682 19.000 0.023 0.000 1.200 59 A HN 0.702 nan 8.150 nan 0.000 0.511 60 R N 0.256 120.760 120.500 0.006 0.000 3.160 60 R HA 0.141 4.481 4.340 -0.000 0.000 0.289 60 R C 0.335 176.645 176.300 0.017 0.000 1.014 60 R CA 1.316 57.424 56.100 0.013 0.000 1.188 60 R CB -0.034 30.279 30.300 0.020 0.000 1.177 60 R HN 0.877 nan 8.270 nan 0.000 0.523 61 T N 0.957 115.524 114.554 0.021 0.000 2.925 61 T HA 0.232 4.582 4.350 -0.000 0.000 0.285 61 T C 0.701 175.415 174.700 0.024 0.000 1.021 61 T CA -0.808 61.304 62.100 0.021 0.000 1.042 61 T CB 1.682 70.561 68.868 0.018 0.000 1.037 61 T HN 0.451 nan 8.240 nan 0.000 0.481 62 K N 0.518 120.931 120.400 0.022 0.000 2.305 62 K HA 0.055 4.375 4.320 -0.000 0.000 0.199 62 K C 0.415 177.026 176.600 0.020 0.000 1.047 62 K CA 0.463 56.762 56.287 0.021 0.000 0.976 62 K CB 0.168 32.680 32.500 0.019 0.000 0.765 62 K HN 0.419 nan 8.250 nan 0.000 0.474 63 R N 2.622 123.132 120.500 0.016 0.000 2.413 63 R HA 0.104 4.444 4.340 -0.000 0.000 0.333 63 R C -0.146 176.165 176.300 0.018 0.000 1.074 63 R CA -0.054 56.053 56.100 0.012 0.000 0.982 63 R CB -0.330 29.973 30.300 0.005 0.000 0.981 63 R HN 0.039 nan 8.270 nan 0.000 0.452 64 L N 3.010 124.246 121.223 0.023 0.000 2.506 64 L HA 0.075 4.415 4.340 -0.000 0.000 0.281 64 L C 0.581 177.470 176.870 0.032 0.000 1.228 64 L CA -0.321 54.542 54.840 0.039 0.000 0.850 64 L CB -0.025 42.058 42.059 0.039 0.000 1.110 64 L HN 0.357 nan 8.230 nan 0.000 0.496 65 V N 0.373 120.328 119.914 0.067 0.000 2.581 65 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 65 V C -0.333 175.786 176.094 0.040 0.000 1.041 65 V CA -0.889 61.413 62.300 0.003 0.000 0.907 65 V CB 1.491 33.299 31.823 -0.024 0.000 0.994 65 V HN 0.847 nan 8.190 nan 0.000 0.442 66 Q N 1.784 121.508 119.800 -0.126 0.000 2.214 66 Q HA 0.712 5.052 4.340 -0.000 0.000 0.251 66 Q C -1.943 173.903 176.000 -0.257 0.000 0.936 66 Q CA -0.571 55.210 55.803 -0.037 0.000 0.894 66 Q CB 1.779 30.489 28.738 -0.046 0.000 1.252 66 Q HN 0.752 nan 8.270 nan 0.000 0.448 67 F N 0.747 120.696 119.950 -0.002 0.000 2.569 67 F HA 0.246 4.773 4.527 -0.000 0.000 0.312 67 F C -0.261 175.538 175.800 -0.002 0.000 1.109 67 F CA -0.960 57.038 58.000 -0.002 0.000 0.919 67 F CB 1.842 40.840 39.000 -0.003 0.000 1.211 67 F HN 0.516 nan 8.300 nan 0.000 0.446 68 E N 1.604 121.900 120.200 0.160 0.000 2.392 68 E HA 0.491 4.841 4.350 -0.000 0.000 0.264 68 E C -0.372 176.296 176.600 0.113 0.000 1.024 68 E CA 0.006 56.463 56.400 0.096 0.000 0.903 68 E CB 1.138 30.874 29.700 0.060 0.000 0.963 68 E HN 0.647 nan 8.360 nan 0.000 0.432 69 A N 6.106 128.969 122.820 0.072 0.000 3.293 69 A HA 0.361 4.681 4.320 -0.000 0.000 0.282 69 A C -0.443 177.162 177.584 0.035 0.000 1.394 69 A CA -0.368 51.700 52.037 0.052 0.000 1.118 69 A CB -0.337 18.686 19.000 0.038 0.000 1.133 69 A HN 0.591 nan 8.150 nan 0.000 0.627 70 R N 0.000 120.523 120.500 0.038 0.000 0.000 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 70 R CA 0.000 56.115 56.100 0.026 0.000 0.000 70 R CB 0.000 30.314 30.300 0.023 0.000 0.000 70 R HN 0.000 nan 8.270 nan 0.000 0.000