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 3i1n_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.104 45.100 0.007 0.000 0.502 4 I N -1.532 119.042 120.570 0.007 0.000 3.627 4 I HA -0.255 3.915 4.170 0.000 0.000 0.181 4 I C 0.481 176.603 176.117 0.008 0.000 0.402 4 I CA 2.034 63.339 61.300 0.007 0.000 1.255 4 I CB -0.388 37.615 38.000 0.006 0.000 1.071 4 I HN 0.530 nan 8.210 nan 0.000 0.266 5 R N 2.850 123.356 120.500 0.009 0.000 2.205 5 R HA 0.396 4.736 4.340 0.000 0.000 0.342 5 R C -0.140 176.168 176.300 0.013 0.000 1.058 5 R CA -0.398 55.708 56.100 0.011 0.000 0.904 5 R CB 0.596 30.902 30.300 0.010 0.000 1.089 5 R HN 0.473 nan 8.270 nan 0.000 0.471 6 E N 3.184 123.393 120.200 0.014 0.000 2.366 6 E HA 0.024 4.374 4.350 0.000 0.000 0.266 6 E C -0.602 176.011 176.600 0.021 0.000 1.051 6 E CA -0.112 56.297 56.400 0.016 0.000 0.884 6 E CB 1.030 30.739 29.700 0.015 0.000 1.006 6 E HN 0.300 nan 8.360 nan 0.000 0.417 7 K N 3.007 123.421 120.400 0.024 0.000 2.228 7 K HA 0.083 4.403 4.320 0.000 0.000 0.284 7 K C -0.025 176.599 176.600 0.040 0.000 1.088 7 K CA -0.298 56.009 56.287 0.033 0.000 0.941 7 K CB 0.044 32.565 32.500 0.035 0.000 1.158 7 K HN 0.254 nan 8.250 nan 0.000 0.438 8 I N 3.257 123.854 120.570 0.045 0.000 3.427 8 I HA -0.059 4.111 4.170 0.000 0.000 0.272 8 I C 0.659 176.825 176.117 0.082 0.000 1.285 8 I CA 0.249 61.581 61.300 0.054 0.000 1.300 8 I CB 0.068 38.101 38.000 0.054 0.000 1.378 8 I HN 0.558 nan 8.210 nan 0.000 0.634 9 K N 3.759 124.217 120.400 0.097 0.000 2.553 9 K HA 0.487 4.807 4.320 0.000 0.000 0.250 9 K C -1.651 175.058 176.600 0.181 0.000 0.953 9 K CA -0.595 55.790 56.287 0.164 0.000 0.800 9 K CB 1.334 33.905 32.500 0.118 0.000 1.243 9 K HN 0.405 nan 8.250 nan 0.000 0.435 10 L N 2.346 123.727 121.223 0.263 0.000 2.264 10 L HA 0.458 4.798 4.340 0.000 0.000 0.289 10 L C -0.255 176.910 176.870 0.493 0.000 1.044 10 L CA -1.285 53.745 54.840 0.317 0.000 0.807 10 L CB 1.531 43.755 42.059 0.275 0.000 1.192 10 L HN 0.285 nan 8.230 nan 0.000 0.425 11 V N 1.675 121.796 119.914 0.346 0.000 2.483 11 V HA 0.252 4.372 4.120 0.000 0.000 0.295 11 V C 0.488 176.528 176.094 -0.091 0.000 1.035 11 V CA -0.592 61.839 62.300 0.219 0.000 0.896 11 V CB 1.709 33.556 31.823 0.039 0.000 0.986 11 V HN 0.819 nan 8.190 nan 0.000 0.447 12 S N 2.455 117.935 115.700 -0.365 0.000 2.537 12 S HA 0.023 4.493 4.470 0.000 0.000 0.286 12 S C 1.565 175.911 174.600 -0.424 0.000 1.299 12 S CA 0.236 57.876 58.200 -0.933 0.000 1.067 12 S CB 0.745 63.677 63.200 -0.446 0.000 0.864 12 S HN 1.162 nan 8.310 nan 0.000 0.494 13 S N 4.701 120.164 115.700 -0.396 0.000 2.428 13 S HA 0.155 4.625 4.470 0.000 0.000 0.230 13 S C 0.980 175.500 174.600 -0.133 0.000 1.014 13 S CA 0.344 58.436 58.200 -0.181 0.000 0.957 13 S CB -0.556 62.574 63.200 -0.118 0.000 0.784 13 S HN 0.996 nan 8.310 nan 0.000 0.499 14 A N 0.931 123.658 122.820 -0.155 0.000 2.409 14 A HA 0.560 4.880 4.320 0.000 0.000 0.246 14 A C 1.690 179.229 177.584 -0.075 0.000 1.099 14 A CA 0.104 52.084 52.037 -0.095 0.000 0.789 14 A CB -0.785 18.159 19.000 -0.093 0.000 1.053 14 A HN 0.493 nan 8.150 nan 0.000 0.503 15 G N -0.632 108.139 108.800 -0.048 0.000 2.432 15 G HA2 0.029 3.989 3.960 0.000 0.000 0.219 15 G HA3 0.029 3.989 3.960 0.000 0.000 0.219 15 G C 1.076 175.962 174.900 -0.024 0.000 1.135 15 G CA 1.407 46.487 45.100 -0.034 0.000 0.767 15 G HN 1.442 nan 8.290 nan 0.000 0.550 16 T N -1.153 113.389 114.554 -0.020 0.000 2.898 16 T HA 0.286 4.636 4.350 0.000 0.000 0.331 16 T C 1.482 176.205 174.700 0.038 0.000 1.085 16 T CA 0.598 62.705 62.100 0.012 0.000 1.129 16 T CB 1.322 70.201 68.868 0.019 0.000 1.054 16 T HN 0.218 nan 8.240 nan 0.000 0.540 17 G N 0.892 109.736 108.800 0.073 0.000 3.141 17 G HA2 0.076 4.036 3.960 0.000 0.000 0.218 17 G HA3 0.076 4.036 3.960 0.000 0.000 0.218 17 G C 0.640 175.660 174.900 0.199 0.000 1.170 17 G CA -0.223 44.925 45.100 0.080 0.000 0.769 17 G HN 1.035 nan 8.290 nan 0.000 0.546 18 H N 0.495 119.652 119.070 0.143 0.000 2.757 18 H HA 0.348 4.904 4.556 0.000 0.000 0.370 18 H C -0.854 174.740 175.328 0.443 0.000 1.172 18 H CA 0.327 56.510 56.048 0.225 0.000 1.426 18 H CB 0.566 30.375 29.762 0.078 0.000 1.438 18 H HN 0.133 nan 8.280 nan 0.000 0.612 19 F N 1.771 121.188 119.950 -0.888 0.000 2.652 19 F HA 0.295 4.822 4.527 -0.000 0.000 0.320 19 F C -2.289 173.203 175.800 -0.514 0.000 1.115 19 F CA -1.327 56.478 58.000 -0.325 0.000 1.053 19 F CB -0.371 38.579 39.000 -0.084 0.000 1.297 19 F HN 0.302 nan 8.300 nan 0.000 0.471 20 Y N 1.116 121.244 120.300 -0.287 0.000 2.299 20 Y HA 0.533 5.083 4.550 0.000 0.000 0.335 20 Y C 0.918 176.763 175.900 -0.093 0.000 1.287 20 Y CA 0.247 58.186 58.100 -0.268 0.000 1.424 20 Y CB 1.302 39.619 38.460 -0.239 0.000 1.326 20 Y HN 0.840 nan 8.280 nan 0.000 0.567 21 T N 0.730 115.322 114.554 0.063 0.000 2.928 21 T HA 0.552 4.902 4.350 0.000 0.000 0.296 21 T C -0.640 174.104 174.700 0.074 0.000 1.000 21 T CA -0.254 61.899 62.100 0.089 0.000 0.989 21 T CB 1.190 70.073 68.868 0.026 0.000 1.005 21 T HN 0.820 nan 8.240 nan 0.000 0.442 22 T N 2.038 116.640 114.554 0.080 0.000 2.627 22 T HA 0.789 5.139 4.350 0.000 0.000 0.294 22 T C -0.865 173.863 174.700 0.047 0.000 1.230 22 T CA 0.206 62.337 62.100 0.052 0.000 1.084 22 T CB 1.132 70.025 68.868 0.041 0.000 1.693 22 T HN 1.032 nan 8.240 nan 0.000 0.465 23 T N -0.355 114.220 114.554 0.034 0.000 2.887 23 T HA 0.849 5.199 4.350 0.000 0.000 0.292 23 T C -1.183 173.532 174.700 0.024 0.000 1.087 23 T CA -0.701 61.417 62.100 0.029 0.000 1.009 23 T CB 1.937 70.819 68.868 0.023 0.000 1.203 23 T HN 1.013 nan 8.240 nan 0.000 0.518 24 K N 0.172 120.585 120.400 0.021 0.000 2.579 24 K HA 0.465 4.785 4.320 0.000 0.000 0.284 24 K C -1.480 175.129 176.600 0.015 0.000 0.990 24 K CA -0.997 55.301 56.287 0.018 0.000 0.880 24 K CB 1.332 33.844 32.500 0.020 0.000 1.488 24 K HN 0.439 nan 8.250 nan 0.000 0.425 25 N N 1.830 120.537 118.700 0.012 0.000 2.663 25 N HA 0.026 4.766 4.740 0.000 0.000 0.250 25 N C 0.437 175.953 175.510 0.010 0.000 1.129 25 N CA 0.031 53.088 53.050 0.010 0.000 0.995 25 N CB 1.089 39.581 38.487 0.009 0.000 1.324 25 N HN 0.768 nan 8.380 nan 0.000 0.512 26 K N 3.468 123.875 120.400 0.011 0.000 2.148 26 K HA -0.215 4.105 4.320 0.000 0.000 0.213 26 K C 1.439 178.045 176.600 0.009 0.000 1.050 26 K CA 1.777 58.070 56.287 0.010 0.000 0.932 26 K CB 0.074 32.580 32.500 0.009 0.000 0.717 26 K HN 0.484 nan 8.250 nan 0.000 0.462 27 R N -0.927 119.578 120.500 0.008 0.000 2.065 27 R HA -0.036 4.304 4.340 0.000 0.000 0.224 27 R C 1.965 178.269 176.300 0.007 0.000 1.161 27 R CA 1.798 57.902 56.100 0.007 0.000 0.923 27 R CB -0.982 29.322 30.300 0.006 0.000 0.822 27 R HN 0.500 nan 8.270 nan 0.000 0.437 28 T N -0.323 114.235 114.554 0.007 0.000 3.584 28 T HA 0.063 4.413 4.350 0.000 0.000 0.252 28 T C 0.495 175.199 174.700 0.007 0.000 1.103 28 T CA 0.500 62.604 62.100 0.006 0.000 0.977 28 T CB 0.053 68.924 68.868 0.006 0.000 1.044 28 T HN -0.053 nan 8.240 nan 0.000 0.589 29 K N 1.032 121.437 120.400 0.008 0.000 3.395 29 K HA 0.177 4.497 4.320 0.000 0.000 0.175 29 K C -2.642 173.964 176.600 0.011 0.000 1.218 29 K CA -0.736 55.557 56.287 0.010 0.000 0.720 29 K CB 1.412 33.918 32.500 0.011 0.000 1.015 29 K HN 0.117 nan 8.250 nan 0.000 0.513 30 P HA -0.142 nan 4.420 nan 0.000 0.219 30 P C 0.284 177.591 177.300 0.011 0.000 1.150 30 P CA 0.826 63.931 63.100 0.010 0.000 0.814 30 P CB 0.134 31.839 31.700 0.008 0.000 0.787 31 E N 2.341 122.548 120.200 0.011 0.000 2.415 31 E HA -0.018 4.332 4.350 0.000 0.000 0.263 31 E C -0.428 176.182 176.600 0.017 0.000 0.995 31 E CA 0.044 56.452 56.400 0.013 0.000 0.915 31 E CB 0.480 30.188 29.700 0.013 0.000 0.951 31 E HN 0.203 nan 8.360 nan 0.000 0.449 32 K N 3.143 123.554 120.400 0.018 0.000 2.419 32 K HA 0.040 4.360 4.320 0.000 0.000 0.282 32 K C 0.271 176.889 176.600 0.029 0.000 1.056 32 K CA -0.262 56.039 56.287 0.024 0.000 1.035 32 K CB -0.015 32.499 32.500 0.023 0.000 0.921 32 K HN 0.445 nan 8.250 nan 0.000 0.472 33 L N 1.808 123.050 121.223 0.033 0.000 2.410 33 L HA 0.164 4.504 4.340 0.000 0.000 0.273 33 L C -0.610 176.290 176.870 0.050 0.000 1.152 33 L CA 0.523 55.384 54.840 0.035 0.000 0.855 33 L CB 0.484 42.561 42.059 0.031 0.000 1.129 33 L HN 0.516 nan 8.230 nan 0.000 0.463 34 E N 6.305 126.536 120.200 0.051 0.000 2.266 34 E HA 0.797 5.147 4.350 0.000 0.000 0.268 34 E C -1.063 175.577 176.600 0.067 0.000 0.879 34 E CA -0.888 55.555 56.400 0.072 0.000 0.762 34 E CB 2.492 32.230 29.700 0.064 0.000 1.199 34 E HN 0.779 nan 8.360 nan 0.000 0.422 35 L N -1.872 119.405 121.223 0.091 0.000 2.710 35 L HA 0.562 4.902 4.340 0.000 0.000 0.260 35 L C -1.430 175.506 176.870 0.109 0.000 0.993 35 L CA -1.306 53.577 54.840 0.071 0.000 0.877 35 L CB 1.684 43.760 42.059 0.028 0.000 1.461 35 L HN 0.372 nan 8.230 nan 0.000 0.413 36 K N 2.104 122.570 120.400 0.109 0.000 2.350 36 K HA 0.454 4.774 4.320 0.000 0.000 0.279 36 K C -0.717 175.940 176.600 0.096 0.000 1.027 36 K CA -0.221 56.169 56.287 0.172 0.000 0.969 36 K CB 1.034 33.646 32.500 0.188 0.000 0.954 36 K HN 0.504 nan 8.250 nan 0.000 0.474 37 K N 1.165 121.601 120.400 0.060 0.000 2.250 37 K HA 0.368 4.688 4.320 0.000 0.000 0.261 37 K C -1.318 175.121 176.600 -0.268 0.000 1.047 37 K CA -0.966 55.144 56.287 -0.296 0.000 0.884 37 K CB 0.930 32.833 32.500 -0.996 0.000 1.476 37 K HN 0.303 nan 8.250 nan 0.000 0.445 38 F N 2.115 121.764 119.950 -0.502 0.000 2.427 38 F HA 0.229 4.756 4.527 0.000 0.000 0.346 38 F C -0.491 175.322 175.800 0.023 0.000 1.120 38 F CA -0.775 56.952 58.000 -0.455 0.000 1.033 38 F CB 1.010 39.714 39.000 -0.493 0.000 1.126 38 F HN 0.272 nan 8.300 nan 0.000 0.462 39 D N 8.864 128.889 120.400 -0.626 0.000 2.359 39 D HA 0.228 4.868 4.640 0.000 0.000 0.230 39 D C -1.951 173.725 176.300 -1.040 0.000 1.118 39 D CA -2.092 51.568 54.000 -0.566 0.000 0.844 39 D CB 2.112 42.803 40.800 -0.182 0.000 1.059 39 D HN 0.307 nan 8.370 nan 0.000 0.493 40 P HA -0.123 nan 4.420 nan 0.000 0.221 40 P C 1.514 178.622 177.300 -0.319 0.000 1.150 40 P CA 0.550 63.308 63.100 -0.570 0.000 0.800 40 P CB 0.218 31.704 31.700 -0.357 0.000 0.787 41 V N -2.363 117.380 119.914 -0.284 0.000 2.871 41 V HA 0.028 4.148 4.120 0.000 0.000 0.256 41 V C 1.796 177.818 176.094 -0.120 0.000 1.082 41 V CA 1.238 63.455 62.300 -0.139 0.000 1.105 41 V CB -0.791 30.985 31.823 -0.078 0.000 0.713 41 V HN -0.097 nan 8.190 nan 0.000 0.473 42 V N 0.918 120.725 119.914 -0.178 0.000 3.483 42 V HA 0.326 4.446 4.120 0.000 0.000 0.301 42 V C 1.261 177.282 176.094 -0.123 0.000 1.389 42 V CA 0.164 62.389 62.300 -0.124 0.000 1.101 42 V CB -0.737 31.021 31.823 -0.108 0.000 0.971 42 V HN 0.811 nan 8.190 nan 0.000 0.434 43 R N 0.778 121.165 120.500 -0.189 0.000 3.314 43 R HA -0.215 4.125 4.340 0.000 0.000 0.243 43 R C 0.156 176.563 176.300 0.178 0.000 0.954 43 R CA 0.730 56.823 56.100 -0.012 0.000 0.645 43 R CB -1.543 28.851 30.300 0.156 0.000 1.022 43 R HN 0.433 nan 8.270 nan 0.000 0.468 44 Q N -0.896 118.866 119.800 -0.064 0.000 2.511 44 Q HA 0.312 4.652 4.340 0.000 0.000 0.289 44 Q C -0.901 175.218 176.000 0.199 0.000 1.021 44 Q CA -1.022 54.920 55.803 0.233 0.000 0.785 44 Q CB 1.489 30.301 28.738 0.124 0.000 1.472 44 Q HN 0.320 nan 8.270 nan 0.000 0.411 45 H N -0.518 118.723 119.070 0.284 0.000 2.525 45 H HA 0.596 5.152 4.556 0.000 0.000 0.339 45 H C -0.460 174.967 175.328 0.165 0.000 1.109 45 H CA 0.120 56.329 56.048 0.267 0.000 1.352 45 H CB 0.902 30.802 29.762 0.230 0.000 1.461 45 H HN 0.148 nan 8.280 nan 0.000 0.533 46 V N 3.252 123.323 119.914 0.262 0.000 3.120 46 V HA 0.186 4.306 4.120 0.000 0.000 0.303 46 V C -0.471 175.760 176.094 0.229 0.000 1.238 46 V CA -1.124 61.282 62.300 0.176 0.000 1.008 46 V CB 1.942 33.788 31.823 0.039 0.000 1.064 46 V HN 0.513 nan 8.190 nan 0.000 0.434 47 I N 2.325 122.972 120.570 0.128 0.000 2.741 47 I HA 0.139 4.309 4.170 0.000 0.000 0.288 47 I C -0.444 175.739 176.117 0.111 0.000 1.192 47 I CA 0.895 62.276 61.300 0.134 0.000 1.426 47 I CB -0.576 37.464 38.000 0.066 0.000 1.367 47 I HN 0.447 nan 8.210 nan 0.000 0.563 48 Y N 6.018 126.351 120.300 0.055 0.000 2.409 48 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 48 Y C 0.444 176.376 175.900 0.053 0.000 1.033 48 Y CA -0.502 57.640 58.100 0.071 0.000 1.094 48 Y CB 1.734 40.249 38.460 0.093 0.000 1.210 48 Y HN 0.529 nan 8.280 nan 0.000 0.456 49 K N 1.010 121.504 120.400 0.157 0.000 2.197 49 K HA 0.497 4.817 4.320 0.000 0.000 0.247 49 K C -1.442 175.215 176.600 0.095 0.000 1.077 49 K CA -0.765 55.580 56.287 0.097 0.000 0.882 49 K CB 1.896 34.422 32.500 0.042 0.000 1.396 49 K HN 0.688 nan 8.250 nan 0.000 0.482 50 E N -0.855 119.381 120.200 0.059 0.000 7.681 50 E HA -0.144 4.206 4.350 0.000 0.000 0.461 50 E C -1.912 174.723 176.600 0.058 0.000 0.454 50 E CA 1.113 57.541 56.400 0.046 0.000 0.808 50 E CB -1.047 28.676 29.700 0.038 0.000 0.972 50 E HN 0.753 nan 8.360 nan 0.000 0.263 51 A N 4.190 127.035 122.820 0.042 0.000 2.307 51 A HA 0.388 4.708 4.320 0.000 0.000 0.227 51 A C 0.053 177.654 177.584 0.029 0.000 2.319 51 A CA 0.196 52.258 52.037 0.042 0.000 1.868 51 A CB -0.067 18.960 19.000 0.045 0.000 0.663 51 A HN 0.656 nan 8.150 nan 0.000 0.871 52 K N 0.000 120.414 120.400 0.023 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.296 56.287 0.016 0.000 0.000 52 K CB 0.000 32.510 32.500 0.016 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000