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 3l35_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 0.855 120.455 119.600 0.000 0.000 2.236 2 M HA -0.038 4.443 4.480 0.002 0.000 0.266 2 M C 1.996 178.296 176.300 0.000 0.000 1.070 2 M CA 1.416 56.716 55.300 0.000 0.000 1.137 2 M CB 0.022 32.622 32.600 0.000 0.000 1.378 2 M HN -0.115 nan 8.290 nan 0.000 0.426 3 K N 0.527 120.927 120.400 0.000 0.000 2.057 3 K HA -0.147 4.174 4.320 0.002 0.000 0.207 3 K C 1.959 178.559 176.600 -0.000 0.000 1.049 3 K CA 1.562 57.849 56.287 -0.000 0.000 0.931 3 K CB -0.355 32.145 32.500 -0.000 0.000 0.714 3 K HN 0.186 nan 8.250 nan 0.000 0.440 4 Q N 0.255 120.055 119.800 0.000 0.000 2.050 4 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 4 Q C 2.185 178.185 176.000 0.000 0.000 0.980 4 Q CA 1.832 57.635 55.803 0.000 0.000 0.840 4 Q CB -0.190 28.549 28.738 0.000 0.000 0.898 4 Q HN 0.434 nan 8.270 nan 0.000 0.424 5 I N 0.663 121.233 120.570 0.000 0.000 2.163 5 I HA -0.295 3.876 4.170 0.002 0.000 0.243 5 I C 2.174 178.291 176.117 0.000 0.000 1.085 5 I CA 1.353 62.653 61.300 0.000 0.000 1.347 5 I CB -0.221 37.779 38.000 0.000 0.000 1.044 5 I HN 0.233 nan 8.210 nan 0.000 0.408 6 E N 0.590 120.790 120.200 0.000 0.000 2.118 6 E HA -0.244 4.107 4.350 0.002 0.000 0.195 6 E C 1.735 178.335 176.600 -0.000 0.000 0.992 6 E CA 1.454 57.854 56.400 0.000 0.000 0.804 6 E CB -0.081 29.619 29.700 -0.000 0.000 0.741 6 E HN 0.469 nan 8.360 nan 0.000 0.458 7 D N 0.559 120.959 120.400 -0.000 0.000 2.117 7 D HA -0.118 4.523 4.640 0.002 0.000 0.198 7 D C 1.705 178.005 176.300 -0.000 0.000 0.982 7 D CA 1.002 55.002 54.000 -0.000 0.000 0.828 7 D CB -0.093 40.707 40.800 -0.000 0.000 0.967 7 D HN 0.088 nan 8.370 nan 0.000 0.464 8 K N 0.297 120.697 120.400 0.000 0.000 2.103 8 K HA -0.072 4.249 4.320 0.002 0.000 0.207 8 K C 2.290 178.890 176.600 0.000 0.000 1.048 8 K CA 0.621 56.908 56.287 0.000 0.000 0.930 8 K CB -0.063 32.437 32.500 0.000 0.000 0.716 8 K HN 0.178 nan 8.250 nan 0.000 0.444 9 I N 0.900 121.470 120.570 0.000 0.000 2.226 9 I HA -0.267 3.904 4.170 0.002 0.000 0.245 9 I C 2.581 178.698 176.117 0.000 0.000 1.100 9 I CA 1.219 62.519 61.300 0.000 0.000 1.374 9 I CB -0.196 37.804 38.000 0.000 0.000 1.057 9 I HN 0.277 nan 8.210 nan 0.000 0.413 10 E N 1.041 121.241 120.200 -0.000 0.000 2.077 10 E HA -0.305 4.046 4.350 0.002 0.000 0.193 10 E C 2.116 178.716 176.600 -0.000 0.000 0.989 10 E CA 1.493 57.893 56.400 -0.000 0.000 0.800 10 E CB -0.011 29.689 29.700 -0.000 0.000 0.746 10 E HN 0.451 nan 8.360 nan 0.000 0.452 11 E N 0.261 120.461 120.200 -0.000 0.000 2.072 11 E HA -0.188 4.163 4.350 0.002 0.000 0.191 11 E C 2.150 178.750 176.600 0.000 0.000 0.985 11 E CA 1.087 57.487 56.400 -0.000 0.000 0.801 11 E CB -0.085 29.615 29.700 -0.000 0.000 0.750 11 E HN 0.353 nan 8.360 nan 0.000 0.452 12 I N 1.059 121.629 120.570 0.000 0.000 2.226 12 I HA -0.267 3.904 4.170 0.002 0.000 0.245 12 I C 2.256 178.374 176.117 0.000 0.000 1.100 12 I CA 1.405 62.705 61.300 0.000 0.000 1.374 12 I CB -0.191 37.809 38.000 0.000 0.000 1.057 12 I HN 0.157 nan 8.210 nan 0.000 0.413 13 E N -0.073 120.127 120.200 0.000 0.000 2.110 13 E HA -0.217 4.134 4.350 0.002 0.000 0.193 13 E C 2.269 178.869 176.600 -0.000 0.000 0.988 13 E CA 1.452 57.852 56.400 0.000 0.000 0.804 13 E CB -0.122 29.578 29.700 -0.000 0.000 0.745 13 E HN 0.307 nan 8.360 nan 0.000 0.458 14 S N 0.705 116.405 115.700 -0.000 0.000 2.368 14 S HA -0.210 4.261 4.470 0.002 0.000 0.225 14 S C 1.938 176.538 174.600 -0.000 0.000 1.030 14 S CA 1.624 59.824 58.200 -0.000 0.000 0.999 14 S CB -0.037 63.162 63.200 -0.000 0.000 0.844 14 S HN -0.001 nan 8.310 nan 0.000 0.459 15 K N 1.314 121.714 120.400 -0.000 0.000 2.097 15 K HA 0.005 4.326 4.320 0.002 0.000 0.205 15 K C 2.263 178.864 176.600 0.000 0.000 1.050 15 K CA 1.647 57.934 56.287 0.000 0.000 0.938 15 K CB -0.612 31.888 32.500 0.000 0.000 0.718 15 K HN 0.502 nan 8.250 nan 0.000 0.442 16 Q N -0.002 119.799 119.800 0.000 0.000 2.084 16 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 16 Q C 1.563 177.563 176.000 0.000 0.000 0.978 16 Q CA 1.456 57.259 55.803 0.000 0.000 0.844 16 Q CB 0.080 28.818 28.738 0.000 0.000 0.898 16 Q HN 0.164 nan 8.270 nan 0.000 0.426 17 K N 0.358 120.758 120.400 0.000 0.000 2.057 17 K HA -0.116 4.205 4.320 0.002 0.000 0.206 17 K C 1.958 178.558 176.600 -0.000 0.000 1.050 17 K CA 0.823 57.110 56.287 -0.000 0.000 0.935 17 K CB -0.086 32.414 32.500 -0.000 0.000 0.715 17 K HN 0.127 nan 8.250 nan 0.000 0.439 18 K N 1.091 121.491 120.400 -0.000 0.000 2.063 18 K HA -0.087 4.234 4.320 0.002 0.000 0.208 18 K C 2.316 178.916 176.600 -0.000 0.000 1.048 18 K CA 1.066 57.352 56.287 -0.000 0.000 0.928 18 K CB -0.471 32.029 32.500 -0.000 0.000 0.713 18 K HN 0.174 nan 8.250 nan 0.000 0.442 19 I N 1.251 121.821 120.570 0.000 0.000 2.142 19 I HA -0.282 3.889 4.170 0.002 0.000 0.240 19 I C 2.275 178.393 176.117 0.001 0.000 1.078 19 I CA 1.405 62.705 61.300 0.001 0.000 1.343 19 I CB -0.268 37.733 38.000 0.001 0.000 1.046 19 I HN 0.229 nan 8.210 nan 0.000 0.405 20 E N 0.601 120.802 120.200 0.001 0.000 2.085 20 E HA -0.250 4.101 4.350 0.002 0.000 0.194 20 E C 1.873 178.473 176.600 0.000 0.000 0.994 20 E CA 1.649 58.049 56.400 0.001 0.000 0.801 20 E CB -0.223 29.478 29.700 0.000 0.000 0.743 20 E HN 0.503 nan 8.360 nan 0.000 0.453 21 N N 0.294 118.993 118.700 -0.000 0.000 2.142 21 N HA -0.174 4.567 4.740 0.002 0.000 0.186 21 N C 1.732 177.242 175.510 -0.001 0.000 1.023 21 N CA 1.038 54.088 53.050 -0.001 0.000 0.852 21 N CB 0.032 38.519 38.487 -0.001 0.000 0.998 21 N HN 0.037 nan 8.380 nan 0.000 0.424 22 E N 0.965 121.165 120.200 -0.000 0.000 2.077 22 E HA -0.062 4.289 4.350 0.002 0.000 0.193 22 E C 1.651 178.251 176.600 0.001 0.000 0.989 22 E CA 0.997 57.397 56.400 0.000 0.000 0.800 22 E CB -0.201 29.500 29.700 0.001 0.000 0.746 22 E HN 0.360 nan 8.360 nan 0.000 0.452 23 I N 0.258 120.829 120.570 0.001 0.000 2.226 23 I HA -0.278 3.893 4.170 0.002 0.000 0.245 23 I C 2.320 178.438 176.117 0.002 0.000 1.100 23 I CA 1.048 62.349 61.300 0.002 0.000 1.374 23 I CB -0.359 37.642 38.000 0.003 0.000 1.057 23 I HN 0.199 nan 8.210 nan 0.000 0.413 24 A N 0.790 123.611 122.820 0.001 0.000 1.902 24 A HA -0.209 4.112 4.320 0.002 0.000 0.217 24 A C 2.399 179.982 177.584 -0.000 0.000 1.181 24 A CA 1.490 53.527 52.037 0.000 0.000 0.623 24 A CB -0.540 18.459 19.000 -0.001 0.000 0.818 24 A HN 0.309 nan 8.150 nan 0.000 0.443 25 R N -0.711 119.789 120.500 -0.001 0.000 2.081 25 R HA -0.047 4.294 4.340 0.002 0.000 0.235 25 R C 2.035 178.336 176.300 0.001 0.000 1.131 25 R CA 1.555 57.654 56.100 -0.002 0.000 0.960 25 R CB -0.514 29.785 30.300 -0.002 0.000 0.856 25 R HN 0.568 nan 8.270 nan 0.000 0.436 26 I N 1.103 121.674 120.570 0.003 0.000 2.163 26 I HA -0.319 3.852 4.170 0.002 0.000 0.243 26 I C 2.157 178.279 176.117 0.007 0.000 1.085 26 I CA 1.569 62.872 61.300 0.005 0.000 1.347 26 I CB -0.167 37.836 38.000 0.006 0.000 1.044 26 I HN 0.114 nan 8.210 nan 0.000 0.408 27 K N 0.650 121.054 120.400 0.007 0.000 2.097 27 K HA -0.179 4.142 4.320 0.002 0.000 0.206 27 K C 2.084 178.690 176.600 0.010 0.000 1.049 27 K CA 1.305 57.597 56.287 0.009 0.000 0.933 27 K CB -0.069 32.436 32.500 0.008 0.000 0.717 27 K HN 0.267 nan 8.250 nan 0.000 0.442 28 K N 0.403 120.805 120.400 0.004 0.000 2.097 28 K HA -0.112 4.209 4.320 0.002 0.000 0.205 28 K C 2.007 178.608 176.600 0.002 0.000 1.050 28 K CA 0.802 57.089 56.287 -0.000 0.000 0.938 28 K CB -0.097 32.399 32.500 -0.008 0.000 0.718 28 K HN 0.013 nan 8.250 nan 0.000 0.442 29 L N 1.204 122.430 121.223 0.004 0.000 2.109 29 L HA -0.077 4.264 4.340 0.002 0.000 0.207 29 L C 1.958 178.841 176.870 0.021 0.000 1.086 29 L CA 1.267 56.112 54.840 0.008 0.000 0.760 29 L CB -0.441 41.622 42.059 0.007 0.000 0.910 29 L HN 0.067 nan 8.230 nan 0.000 0.437 30 L N -0.660 120.577 121.223 0.023 0.000 2.083 30 L HA -0.172 4.170 4.340 0.002 0.000 0.209 30 L C 2.430 179.328 176.870 0.046 0.000 1.083 30 L CA 1.596 56.455 54.840 0.032 0.000 0.752 30 L CB -0.802 41.271 42.059 0.024 0.000 0.899 30 L HN 0.337 nan 8.230 nan 0.000 0.433 31 Q N -0.356 119.469 119.800 0.042 0.000 2.096 31 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 31 Q C 2.338 178.395 176.000 0.094 0.000 0.982 31 Q CA 1.924 57.763 55.803 0.061 0.000 0.850 31 Q CB -0.522 28.239 28.738 0.039 0.000 0.901 31 Q HN 0.544 nan 8.270 nan 0.000 0.422 32 L N 0.447 121.706 121.223 0.060 0.000 2.056 32 L HA -0.171 4.170 4.340 0.002 0.000 0.207 32 L C 2.601 179.564 176.870 0.155 0.000 1.078 32 L CA 1.751 56.634 54.840 0.073 0.000 0.749 32 L CB -0.976 41.086 42.059 0.005 0.000 0.901 32 L HN 0.332 nan 8.230 nan 0.000 0.433 33 T N -3.348 111.271 114.554 0.108 0.000 2.821 33 T HA -0.100 4.251 4.350 0.002 0.000 0.267 33 T C 1.841 176.611 174.700 0.117 0.000 1.046 33 T CA 1.016 63.180 62.100 0.106 0.000 1.139 33 T CB -0.688 68.218 68.868 0.063 0.000 0.871 33 T HN 0.062 nan 8.240 nan 0.000 0.454 34 V N 0.064 120.045 119.914 0.111 0.000 2.332 34 V HA -0.126 3.995 4.120 0.002 0.000 0.248 34 V C 2.217 178.383 176.094 0.120 0.000 1.055 34 V CA 1.933 64.288 62.300 0.091 0.000 1.038 34 V CB -0.962 30.910 31.823 0.082 0.000 0.651 34 V HN 0.709 nan 8.190 nan 0.000 0.450 35 W N 1.127 122.427 121.300 -0.000 0.000 2.338 35 W HA -0.116 4.544 4.660 -0.000 0.000 0.304 35 W C 2.343 178.862 176.519 -0.000 0.000 1.212 35 W CA 1.958 59.303 57.345 -0.000 0.000 1.264 35 W CB -0.623 28.837 29.460 -0.000 0.000 1.142 35 W HN 0.252 nan 8.180 nan 0.000 0.512 36 G N 0.598 109.609 108.800 0.351 0.000 2.418 36 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 36 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 36 G C 1.453 176.343 174.900 -0.016 0.000 1.158 36 G CA 1.458 46.681 45.100 0.205 0.000 0.771 36 G HN 0.349 nan 8.290 nan 0.000 0.545 37 I N 0.399 120.965 120.570 -0.005 0.000 2.179 37 I HA -0.165 4.007 4.170 0.002 0.000 0.242 37 I C 2.698 178.748 176.117 -0.113 0.000 1.088 37 I CA 1.546 62.820 61.300 -0.043 0.000 1.357 37 I CB -0.181 37.810 38.000 -0.016 0.000 1.051 37 I HN 0.145 nan 8.210 nan 0.000 0.409 38 K N 0.598 120.898 120.400 -0.167 0.000 2.057 38 K HA -0.289 4.032 4.320 0.002 0.000 0.207 38 K C 2.247 178.654 176.600 -0.321 0.000 1.049 38 K CA 1.727 57.876 56.287 -0.230 0.000 0.931 38 K CB -0.046 32.296 32.500 -0.264 0.000 0.714 38 K HN 0.104 nan 8.250 nan 0.000 0.440 39 Q N 0.763 120.256 119.800 -0.510 0.000 2.084 39 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 39 Q C 1.941 177.788 176.000 -0.254 0.000 0.978 39 Q CA 1.507 56.998 55.803 -0.520 0.000 0.844 39 Q CB -0.082 28.131 28.738 -0.875 0.000 0.898 39 Q HN 0.366 nan 8.270 nan 0.000 0.426 40 L N 0.025 121.143 121.223 -0.175 0.000 2.046 40 L HA -0.205 4.136 4.340 0.002 0.000 0.208 40 L C 2.710 179.530 176.870 -0.084 0.000 1.077 40 L CA 1.754 56.538 54.840 -0.094 0.000 0.747 40 L CB -0.612 41.415 42.059 -0.054 0.000 0.896 40 L HN 0.424 nan 8.230 nan 0.000 0.432 41 Q N 0.243 119.988 119.800 -0.092 0.000 2.050 41 Q HA -0.238 4.103 4.340 0.002 0.000 0.202 41 Q C 2.282 178.236 176.000 -0.076 0.000 0.980 41 Q CA 1.819 57.578 55.803 -0.073 0.000 0.840 41 Q CB -0.082 28.614 28.738 -0.070 0.000 0.898 41 Q HN 0.502 nan 8.270 nan 0.000 0.424 42 A N 1.306 124.064 122.820 -0.103 0.000 1.940 42 A HA -0.241 4.080 4.320 0.002 0.000 0.219 42 A C 2.130 179.671 177.584 -0.071 0.000 1.176 42 A CA 1.679 53.661 52.037 -0.092 0.000 0.631 42 A CB -0.682 18.244 19.000 -0.122 0.000 0.814 42 A HN 0.454 nan 8.150 nan 0.000 0.446 43 R N -0.443 120.013 120.500 -0.073 0.000 2.075 43 R HA -0.044 4.297 4.340 0.002 0.000 0.232 43 R C 1.934 178.212 176.300 -0.037 0.000 1.126 43 R CA 1.669 57.739 56.100 -0.050 0.000 0.963 43 R CB -0.364 29.910 30.300 -0.045 0.000 0.858 43 R HN 0.540 nan 8.270 nan 0.000 0.435 44 I N 0.962 121.509 120.570 -0.038 0.000 2.315 44 I HA -0.199 3.972 4.170 0.002 0.000 0.248 44 I C 1.153 177.254 176.117 -0.027 0.000 1.117 44 I CA 0.665 61.948 61.300 -0.029 0.000 1.404 44 I CB -0.038 37.946 38.000 -0.028 0.000 1.071 44 I HN 0.133 nan 8.210 nan 0.000 0.419 45 L N 0.000 121.204 121.223 -0.032 0.000 2.949 45 L HA 0.000 4.341 4.340 0.002 0.000 0.249 45 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 45 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502