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 3fih_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.119 176.117 0.003 0.000 1.063 3 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 3 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 4 K N 3.341 123.744 120.400 0.005 0.000 2.578 4 K HA 0.642 4.962 4.320 -0.000 0.000 0.250 4 K C -0.581 176.029 176.600 0.016 0.000 0.955 4 K CA -0.561 55.732 56.287 0.011 0.000 0.825 4 K CB 2.088 34.595 32.500 0.011 0.000 1.151 4 K HN 0.727 nan 8.250 nan 0.000 0.432 5 V N 0.836 120.764 119.914 0.024 0.000 3.159 5 V HA 0.408 4.528 4.120 -0.000 0.000 0.333 5 V C 0.152 176.280 176.094 0.057 0.000 1.424 5 V CA -0.615 61.708 62.300 0.039 0.000 1.125 5 V CB -0.119 31.725 31.823 0.034 0.000 1.075 5 V HN 0.594 nan 8.190 nan 0.000 0.482 6 R N 2.015 122.541 120.500 0.043 0.000 2.640 6 R HA 0.389 4.729 4.340 -0.000 0.000 0.270 6 R C -0.265 176.067 176.300 0.054 0.000 1.024 6 R CA 1.088 57.211 56.100 0.038 0.000 1.085 6 R CB 0.053 30.363 30.300 0.017 0.000 0.963 6 R HN 0.742 nan 8.270 nan 0.000 0.426 7 E N 1.378 121.602 120.200 0.039 0.000 2.433 7 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 7 E C -1.040 175.477 176.600 -0.138 0.000 0.976 7 E CA -0.772 55.644 56.400 0.026 0.000 0.793 7 E CB 1.440 31.275 29.700 0.224 0.000 1.311 7 E HN 0.689 nan 8.360 nan 0.000 0.460 8 N N 0.805 119.352 118.700 -0.255 0.000 2.491 8 N HA 0.426 5.166 4.740 -0.000 0.000 0.279 8 N C -0.765 174.303 175.510 -0.737 0.000 1.236 8 N CA -0.687 52.159 53.050 -0.341 0.000 0.982 8 N CB 0.629 38.996 38.487 -0.199 0.000 1.194 8 N HN 0.364 nan 8.380 nan 0.000 0.582 9 E N -1.475 118.417 120.200 -0.513 0.000 6.884 9 E HA -0.185 4.165 4.350 -0.000 0.000 0.172 9 E C -2.003 174.363 176.600 -0.391 0.000 1.455 9 E CA 0.177 56.288 56.400 -0.481 0.000 2.484 9 E CB -1.729 27.644 29.700 -0.545 0.000 1.770 9 E HN 0.461 nan 8.360 nan 0.000 0.475 10 P HA -0.051 nan 4.420 nan 0.000 0.229 10 P C -0.007 177.314 177.300 0.034 0.000 1.150 10 P CA 1.201 64.274 63.100 -0.046 0.000 0.765 10 P CB -0.207 31.522 31.700 0.048 0.000 0.783 11 F N -0.900 119.056 119.950 0.011 0.000 2.458 11 F HA 0.542 5.069 4.527 -0.000 0.000 0.330 11 F C 0.701 176.511 175.800 0.016 0.000 1.082 11 F CA -1.215 56.793 58.000 0.015 0.000 0.995 11 F CB 0.969 39.978 39.000 0.017 0.000 1.170 11 F HN -0.178 nan 8.300 nan 0.000 0.478 12 D N 0.354 120.864 120.400 0.184 0.000 2.601 12 D HA 0.126 4.766 4.640 -0.000 0.000 0.350 12 D C -0.577 175.793 176.300 0.116 0.000 1.386 12 D CA 0.183 54.242 54.000 0.098 0.000 0.929 12 D CB -0.151 40.656 40.800 0.012 0.000 1.456 12 D HN 0.506 nan 8.370 nan 0.000 0.430 13 V N -1.949 118.052 119.914 0.146 0.000 3.155 13 V HA 0.978 5.098 4.120 -0.000 0.000 0.313 13 V C -0.705 175.464 176.094 0.125 0.000 1.162 13 V CA -0.815 61.550 62.300 0.109 0.000 1.048 13 V CB 1.613 33.483 31.823 0.078 0.000 1.092 13 V HN 0.268 nan 8.190 nan 0.000 0.447 14 A N 1.370 124.251 122.820 0.101 0.000 2.374 14 A HA 0.817 5.137 4.320 -0.000 0.000 0.317 14 A C -0.750 176.901 177.584 0.111 0.000 1.094 14 A CA -0.815 51.299 52.037 0.128 0.000 0.765 14 A CB 1.421 20.491 19.000 0.116 0.000 1.268 14 A HN 1.536 nan 8.150 nan 0.000 0.438 15 L N 1.596 122.911 121.223 0.153 0.000 2.525 15 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 15 L C 1.658 178.593 176.870 0.108 0.000 1.218 15 L CA 0.578 55.493 54.840 0.125 0.000 0.878 15 L CB 0.129 42.273 42.059 0.141 0.000 1.127 15 L HN 0.907 nan 8.230 nan 0.000 0.492 16 R N 2.755 123.294 120.500 0.064 0.000 2.092 16 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 16 R C 1.803 178.121 176.300 0.030 0.000 1.119 16 R CA 1.050 57.169 56.100 0.033 0.000 0.970 16 R CB 0.070 30.385 30.300 0.026 0.000 0.864 16 R HN 0.721 nan 8.270 nan 0.000 0.440 17 R N -0.052 120.484 120.500 0.060 0.000 2.083 17 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 17 R C 2.058 178.430 176.300 0.120 0.000 1.137 17 R CA 1.584 57.729 56.100 0.075 0.000 0.951 17 R CB -0.944 29.401 30.300 0.075 0.000 0.851 17 R HN 0.364 nan 8.270 nan 0.000 0.434 18 F N 1.638 121.585 119.950 -0.004 0.000 2.743 18 F HA 0.087 4.614 4.527 0.000 0.000 0.297 18 F C 0.825 176.624 175.800 -0.001 0.000 1.131 18 F CA 0.307 58.304 58.000 -0.005 0.000 1.426 18 F CB 0.374 39.368 39.000 -0.009 0.000 1.116 18 F HN -0.258 nan 8.300 nan 0.000 0.583 19 K N 1.583 121.856 120.400 -0.211 0.000 3.173 19 K HA 0.180 4.500 4.320 -0.000 0.000 0.255 19 K C 0.166 176.694 176.600 -0.120 0.000 1.235 19 K CA 0.147 56.297 56.287 -0.228 0.000 1.250 19 K CB 0.221 32.634 32.500 -0.144 0.000 1.382 19 K HN 0.396 nan 8.250 nan 0.000 0.421 20 R N -1.429 119.013 120.500 -0.097 0.000 2.471 20 R HA 0.126 4.466 4.340 -0.000 0.000 0.326 20 R C 0.714 176.993 176.300 -0.035 0.000 0.875 20 R CA 0.093 56.165 56.100 -0.047 0.000 1.102 20 R CB 0.591 30.885 30.300 -0.010 0.000 1.749 20 R HN 0.008 nan 8.270 nan 0.000 0.487 21 S N -0.620 115.050 115.700 -0.049 0.000 2.574 21 S HA 0.001 4.471 4.470 -0.000 0.000 0.160 21 S C 1.000 175.578 174.600 -0.036 0.000 1.125 21 S CA 0.207 58.404 58.200 -0.005 0.000 1.836 21 S CB -0.004 63.249 63.200 0.089 0.000 0.514 21 S HN 0.335 nan 8.310 nan 0.000 0.411 22 C N 2.404 121.678 119.300 -0.043 0.000 2.693 22 C HA 0.355 4.815 4.460 -0.000 0.000 0.286 22 C C 0.328 175.269 174.990 -0.082 0.000 1.277 22 C CA -0.405 58.594 59.018 -0.033 0.000 1.705 22 C CB -1.674 26.073 27.740 0.012 0.000 1.879 22 C HN 0.592 nan 8.230 nan 0.000 0.607 23 E N 0.365 120.473 120.200 -0.153 0.000 2.449 23 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 23 E C -1.363 175.141 176.600 -0.160 0.000 0.992 23 E CA -0.710 55.593 56.400 -0.161 0.000 0.807 23 E CB 1.749 31.315 29.700 -0.225 0.000 1.350 23 E HN -0.003 nan 8.360 nan 0.000 0.462 24 K N -0.051 120.277 120.400 -0.119 0.000 2.498 24 K HA 0.814 5.134 4.320 -0.000 0.000 0.254 24 K C -2.061 174.493 176.600 -0.077 0.000 0.933 24 K CA -0.124 56.111 56.287 -0.086 0.000 0.806 24 K CB 2.241 34.709 32.500 -0.054 0.000 1.301 24 K HN 0.888 nan 8.250 nan 0.000 0.432 25 A N 1.344 124.128 122.820 -0.060 0.000 2.583 25 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 25 A C -0.172 177.397 177.584 -0.026 0.000 1.055 25 A CA -0.117 51.895 52.037 -0.041 0.000 0.714 25 A CB 1.001 19.974 19.000 -0.044 0.000 1.277 25 A HN 1.073 nan 8.150 nan 0.000 0.406 26 G N -0.569 108.223 108.800 -0.014 0.000 4.275 26 G HA2 0.539 4.499 3.960 -0.000 0.000 0.153 26 G HA3 0.539 4.499 3.960 -0.000 0.000 0.153 26 G C -0.308 174.592 174.900 -0.000 0.000 0.977 26 G CA 0.933 46.030 45.100 -0.005 0.000 0.809 26 G HN 2.002 nan 8.290 nan 0.000 0.528 27 V N -0.032 119.882 119.914 -0.001 0.000 3.264 27 V HA 0.824 4.944 4.120 -0.000 0.000 0.294 27 V C -2.090 174.005 176.094 0.002 0.000 1.429 27 V CA -0.633 61.669 62.300 0.003 0.000 1.053 27 V CB 2.431 34.257 31.823 0.004 0.000 1.128 27 V HN 0.647 nan 8.190 nan 0.000 0.452 28 L N 4.216 125.442 121.223 0.005 0.000 2.691 28 L HA 0.776 5.116 4.340 -0.000 0.000 0.239 28 L C -0.416 176.458 176.870 0.007 0.000 1.062 28 L CA 1.002 55.845 54.840 0.005 0.000 1.002 28 L CB 1.081 43.142 42.059 0.003 0.000 1.232 28 L HN 1.133 nan 8.230 nan 0.000 0.542 29 A N 1.866 124.692 122.820 0.010 0.000 2.683 29 A HA 0.425 4.745 4.320 -0.000 0.000 0.207 29 A C 0.722 178.315 177.584 0.015 0.000 0.945 29 A CA -0.094 51.950 52.037 0.011 0.000 1.233 29 A CB -0.007 18.999 19.000 0.011 0.000 1.227 29 A HN 0.509 nan 8.150 nan 0.000 0.470 30 E N -0.020 120.189 120.200 0.016 0.000 2.072 30 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 30 E C 1.529 178.145 176.600 0.026 0.000 0.985 30 E CA 1.948 58.362 56.400 0.022 0.000 0.801 30 E CB -0.214 29.499 29.700 0.021 0.000 0.750 30 E HN 0.895 nan 8.360 nan 0.000 0.452 31 V N -1.602 118.324 119.914 0.021 0.000 3.110 31 V HA 0.426 4.546 4.120 -0.000 0.000 0.368 31 V C 0.434 176.539 176.094 0.018 0.000 1.332 31 V CA -0.173 62.140 62.300 0.021 0.000 1.287 31 V CB -0.329 31.505 31.823 0.018 0.000 1.277 31 V HN 0.041 nan 8.190 nan 0.000 0.502 32 R N -0.297 120.215 120.500 0.019 0.000 2.504 32 R HA 0.449 4.788 4.340 -0.000 0.000 0.341 32 R C 0.453 176.763 176.300 0.017 0.000 0.905 32 R CA -0.223 55.887 56.100 0.015 0.000 1.133 32 R CB 0.895 31.202 30.300 0.012 0.000 1.704 32 R HN 0.450 nan 8.270 nan 0.000 0.503 33 R N 0.481 120.994 120.500 0.022 0.000 2.930 33 R HA 0.446 4.786 4.340 -0.000 0.000 0.257 33 R C -0.837 175.483 176.300 0.032 0.000 1.107 33 R CA -1.346 54.768 56.100 0.022 0.000 0.999 33 R CB 0.952 31.265 30.300 0.021 0.000 1.209 33 R HN -0.096 nan 8.270 nan 0.000 0.486 34 R N 0.675 121.194 120.500 0.032 0.000 2.643 34 R HA 0.082 4.422 4.340 -0.000 0.000 0.270 34 R C -0.423 175.922 176.300 0.076 0.000 1.061 34 R CA -0.459 55.667 56.100 0.043 0.000 1.107 34 R CB -0.269 30.046 30.300 0.025 0.000 0.999 34 R HN 0.565 nan 8.270 nan 0.000 0.460 35 E N 1.068 121.329 120.200 0.102 0.000 2.349 35 E HA 0.498 4.848 4.350 -0.000 0.000 0.262 35 E C -0.833 175.943 176.600 0.295 0.000 1.088 35 E CA -0.617 55.885 56.400 0.169 0.000 0.899 35 E CB 0.651 30.443 29.700 0.153 0.000 1.044 35 E HN 0.503 nan 8.360 nan 0.000 0.420 36 F N 1.651 121.681 119.950 0.134 0.000 2.744 36 F HA 0.302 4.829 4.527 0.000 0.000 0.311 36 F C -1.458 174.420 175.800 0.129 0.000 1.144 36 F CA -1.128 56.956 58.000 0.140 0.000 0.938 36 F CB 0.810 39.816 39.000 0.010 0.000 1.292 36 F HN 0.603 nan 8.300 nan 0.000 0.444 37 Y N 0.088 120.112 120.300 -0.460 0.000 2.450 37 Y HA 0.475 5.025 4.550 -0.000 0.000 0.279 37 Y C 1.189 176.759 175.900 -0.549 0.000 1.106 37 Y CA 0.188 58.068 58.100 -0.367 0.000 1.143 37 Y CB -0.053 38.329 38.460 -0.131 0.000 1.328 37 Y HN 0.444 nan 8.280 nan 0.000 0.553 38 E N 1.465 120.652 120.200 -1.689 0.000 2.042 38 E HA -0.000 4.350 4.350 -0.000 0.000 0.189 38 E C 1.169 177.382 176.600 -0.645 0.000 0.974 38 E CA 0.874 56.667 56.400 -1.012 0.000 0.806 38 E CB 0.095 29.264 29.700 -0.885 0.000 0.769 38 E HN 0.217 nan 8.360 nan 0.000 0.451 39 K N -0.058 119.886 120.400 -0.761 0.000 2.352 39 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 39 K C -1.309 175.155 176.600 -0.226 0.000 1.038 39 K CA 0.064 56.159 56.287 -0.320 0.000 1.023 39 K CB -0.825 31.647 32.500 -0.048 0.000 0.840 39 K HN 0.130 nan 8.250 nan 0.000 0.519 40 P HA -0.052 nan 4.420 nan 0.000 0.230 40 P C 0.869 178.108 177.300 -0.102 0.000 1.158 40 P CA 1.269 64.298 63.100 -0.118 0.000 0.769 40 P CB -0.126 31.531 31.700 -0.072 0.000 0.807 41 T N -5.405 109.067 114.554 -0.137 0.000 3.023 41 T HA 0.044 4.394 4.350 -0.000 0.000 0.253 41 T C 1.447 176.100 174.700 -0.077 0.000 1.038 41 T CA 0.688 62.732 62.100 -0.093 0.000 0.962 41 T CB -0.989 67.820 68.868 -0.098 0.000 1.018 41 T HN 0.114 nan 8.240 nan 0.000 0.521 42 T N -0.120 114.381 114.554 -0.089 0.000 3.054 42 T HA 0.094 4.444 4.350 -0.000 0.000 0.259 42 T C 1.684 176.358 174.700 -0.043 0.000 1.092 42 T CA 0.191 62.252 62.100 -0.065 0.000 1.121 42 T CB -0.079 68.748 68.868 -0.069 0.000 0.912 42 T HN 0.199 nan 8.240 nan 0.000 0.489 43 E N 2.039 122.215 120.200 -0.040 0.000 2.051 43 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 43 E C 2.263 178.849 176.600 -0.022 0.000 0.991 43 E CA 1.027 57.412 56.400 -0.026 0.000 0.799 43 E CB -0.388 29.299 29.700 -0.021 0.000 0.748 43 E HN 0.538 nan 8.360 nan 0.000 0.449 44 R N 1.260 121.745 120.500 -0.025 0.000 2.127 44 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 44 R C 2.020 178.308 176.300 -0.020 0.000 1.134 44 R CA 1.403 57.490 56.100 -0.021 0.000 0.975 44 R CB 0.087 30.373 30.300 -0.023 0.000 0.865 44 R HN 0.079 nan 8.270 nan 0.000 0.447 45 K N -0.568 119.818 120.400 -0.024 0.000 2.228 45 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 45 K C 1.966 178.556 176.600 -0.017 0.000 1.051 45 K CA 0.878 57.152 56.287 -0.021 0.000 0.960 45 K CB 0.072 32.557 32.500 -0.024 0.000 0.743 45 K HN 0.130 nan 8.250 nan 0.000 0.458 46 R N 0.369 120.859 120.500 -0.017 0.000 2.276 46 R HA 0.076 4.416 4.340 -0.000 0.000 0.203 46 R C 1.742 178.035 176.300 -0.011 0.000 1.017 46 R CA 0.658 56.750 56.100 -0.013 0.000 1.010 46 R CB 0.118 30.410 30.300 -0.013 0.000 0.900 46 R HN 0.115 nan 8.270 nan 0.000 0.469 47 A N 0.466 123.279 122.820 -0.012 0.000 2.275 47 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 47 A C 1.756 179.334 177.584 -0.009 0.000 1.201 47 A CA 0.290 52.321 52.037 -0.010 0.000 0.843 47 A CB 0.044 19.038 19.000 -0.011 0.000 0.873 47 A HN 0.103 nan 8.150 nan 0.000 0.492 48 K N -0.198 120.197 120.400 -0.010 0.000 2.314 48 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 48 K C 1.483 178.079 176.600 -0.007 0.000 1.045 48 K CA 0.807 57.089 56.287 -0.008 0.000 0.988 48 K CB -0.066 32.428 32.500 -0.009 0.000 0.783 48 K HN 0.323 nan 8.250 nan 0.000 0.484 49 A N 0.113 122.928 122.820 -0.007 0.000 2.278 49 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 49 A C 1.294 178.875 177.584 -0.005 0.000 1.213 49 A CA 0.337 52.370 52.037 -0.006 0.000 0.840 49 A CB 0.047 19.044 19.000 -0.006 0.000 0.866 49 A HN 0.188 nan 8.150 nan 0.000 0.489 50 S N -0.880 114.817 115.700 -0.005 0.000 2.535 50 S HA 0.302 4.772 4.470 -0.000 0.000 0.214 50 S C 1.457 176.054 174.600 -0.003 0.000 0.980 50 S CA 0.517 58.715 58.200 -0.004 0.000 0.907 50 S CB 0.398 63.595 63.200 -0.005 0.000 0.790 50 S HN 0.702 nan 8.310 nan 0.000 0.510 51 A N 1.245 124.063 122.820 -0.004 0.000 2.503 51 A HA 0.495 4.815 4.320 -0.000 0.000 0.263 51 A C 0.591 178.173 177.584 -0.003 0.000 1.258 51 A CA -0.338 51.697 52.037 -0.003 0.000 0.936 51 A CB -0.005 18.993 19.000 -0.004 0.000 1.070 51 A HN 0.324 nan 8.150 nan 0.000 0.522 52 V N -2.165 117.747 119.914 -0.003 0.000 2.472 52 V HA 0.812 4.932 4.120 -0.000 0.000 0.290 52 V C -0.683 175.410 176.094 -0.002 0.000 1.037 52 V CA -0.671 61.627 62.300 -0.002 0.000 0.908 52 V CB 1.454 33.276 31.823 -0.003 0.000 0.985 52 V HN 0.157 nan 8.190 nan 0.000 0.454 53 K N 0.000 120.399 120.400 -0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 53 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543