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 1enh_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPRTAFSSEQ LARLKREFNE NRYLTERRRQ QLSSELGLNE AQIKIWFQNK DATA SEQUENCE RAKI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.317 176.300 0.028 0.000 0.893 3 R CA 0.000 56.115 56.100 0.025 0.000 0.921 3 R CB 0.000 30.319 30.300 0.031 0.000 0.687 4 P HA 0.256 nan 4.420 nan 0.000 0.275 4 P C -0.602 176.709 177.300 0.018 0.000 1.228 4 P CA -0.496 62.616 63.100 0.020 0.000 0.786 4 P CB 0.619 32.323 31.700 0.007 0.000 0.927 5 R N 0.555 121.078 120.500 0.039 0.000 2.679 5 R HA 0.222 4.562 4.340 0.000 0.000 0.268 5 R C 0.815 177.075 176.300 -0.066 0.000 1.044 5 R CA 0.283 56.408 56.100 0.043 0.000 1.105 5 R CB 0.275 30.665 30.300 0.150 0.000 0.989 5 R HN 0.503 nan 8.270 nan 0.000 0.447 6 T N 0.294 114.715 114.554 -0.222 0.000 2.849 6 T HA 0.486 4.836 4.350 0.000 0.000 0.276 6 T C -0.510 173.897 174.700 -0.488 0.000 0.971 6 T CA -0.569 61.336 62.100 -0.326 0.000 0.949 6 T CB 0.913 69.557 68.868 -0.374 0.000 1.093 6 T HN 0.622 nan 8.240 nan 0.000 0.545 7 A N 1.946 124.546 122.820 -0.367 0.000 2.276 7 A HA 0.645 4.966 4.320 0.000 0.000 0.300 7 A C -0.732 176.654 177.584 -0.329 0.000 1.235 7 A CA -0.540 51.348 52.037 -0.248 0.000 0.867 7 A CB -0.328 18.612 19.000 -0.100 0.000 1.137 7 A HN 0.670 nan 8.150 nan 0.000 0.527 8 F N 1.791 121.732 119.950 -0.015 0.000 2.379 8 F HA 0.447 4.975 4.527 0.000 0.000 0.332 8 F C 1.366 177.137 175.800 -0.048 0.000 1.096 8 F CA -0.009 57.960 58.000 -0.051 0.000 1.105 8 F CB 1.567 40.506 39.000 -0.102 0.000 1.189 8 F HN 0.645 nan 8.300 nan 0.000 0.515 9 S N 0.438 116.211 115.700 0.122 0.000 2.614 9 S HA 0.169 4.639 4.470 0.000 0.000 0.265 9 S C 1.009 175.634 174.600 0.042 0.000 1.303 9 S CA -0.457 57.777 58.200 0.056 0.000 1.000 9 S CB 1.294 64.509 63.200 0.025 0.000 0.935 9 S HN 0.605 nan 8.310 nan 0.000 0.551 10 S N 0.989 116.701 115.700 0.020 0.000 2.359 10 S HA -0.147 4.323 4.470 0.000 0.000 0.224 10 S C 1.794 176.383 174.600 -0.017 0.000 1.035 10 S CA 1.773 59.974 58.200 0.002 0.000 1.018 10 S CB -0.629 62.572 63.200 0.001 0.000 0.876 10 S HN 0.838 nan 8.310 nan 0.000 0.448 11 E N 0.784 120.976 120.200 -0.013 0.000 2.106 11 E HA -0.155 4.195 4.350 0.000 0.000 0.192 11 E C 2.364 178.938 176.600 -0.044 0.000 0.984 11 E CA 0.889 57.275 56.400 -0.023 0.000 0.806 11 E CB -0.135 29.558 29.700 -0.013 0.000 0.750 11 E HN 0.559 nan 8.360 nan 0.000 0.458 12 Q N 0.437 120.216 119.800 -0.035 0.000 2.079 12 Q HA -0.116 4.225 4.340 0.000 0.000 0.200 12 Q C 2.308 178.190 176.000 -0.196 0.000 0.974 12 Q CA 0.951 56.715 55.803 -0.065 0.000 0.840 12 Q CB -0.037 28.718 28.738 0.028 0.000 0.898 12 Q HN 0.282 nan 8.270 nan 0.000 0.430 13 L N 0.071 121.179 121.223 -0.191 0.000 2.083 13 L HA -0.180 4.160 4.340 0.000 0.000 0.209 13 L C 2.454 179.176 176.870 -0.246 0.000 1.083 13 L CA 0.903 55.551 54.840 -0.321 0.000 0.752 13 L CB -0.498 41.456 42.059 -0.174 0.000 0.899 13 L HN 0.226 nan 8.230 nan 0.000 0.433 14 A N 0.049 122.789 122.820 -0.134 0.000 1.902 14 A HA -0.247 4.074 4.320 0.000 0.000 0.217 14 A C 2.340 179.869 177.584 -0.091 0.000 1.181 14 A CA 1.812 53.798 52.037 -0.085 0.000 0.623 14 A CB -0.437 18.535 19.000 -0.047 0.000 0.818 14 A HN 0.290 nan 8.150 nan 0.000 0.443 15 R N -0.012 120.422 120.500 -0.110 0.000 2.092 15 R HA 0.066 4.406 4.340 0.000 0.000 0.231 15 R C 1.859 178.090 176.300 -0.115 0.000 1.119 15 R CA 1.396 57.445 56.100 -0.084 0.000 0.970 15 R CB -0.779 29.480 30.300 -0.068 0.000 0.864 15 R HN 0.504 nan 8.270 nan 0.000 0.440 16 L N 0.236 121.284 121.223 -0.291 0.000 2.046 16 L HA -0.144 4.197 4.340 0.000 0.000 0.208 16 L C 2.244 178.943 176.870 -0.286 0.000 1.077 16 L CA 1.641 56.176 54.840 -0.508 0.000 0.747 16 L CB -0.332 40.890 42.059 -1.394 0.000 0.896 16 L HN 0.206 nan 8.230 nan 0.000 0.432 17 K N -0.488 119.809 120.400 -0.170 0.000 2.148 17 K HA -0.178 4.142 4.320 0.000 0.000 0.204 17 K C 2.222 178.899 176.600 0.128 0.000 1.050 17 K CA 0.917 57.252 56.287 0.080 0.000 0.942 17 K CB -0.095 32.428 32.500 0.038 0.000 0.724 17 K HN 0.185 nan 8.250 nan 0.000 0.446 18 R N 1.172 121.708 120.500 0.061 0.000 2.073 18 R HA -0.103 4.237 4.340 0.000 0.000 0.229 18 R C 1.904 178.271 176.300 0.111 0.000 1.120 18 R CA 1.181 57.324 56.100 0.071 0.000 0.967 18 R CB 0.181 30.500 30.300 0.032 0.000 0.862 18 R HN 0.096 nan 8.270 nan 0.000 0.436 19 E N -0.033 120.250 120.200 0.139 0.000 2.072 19 E HA -0.209 4.141 4.350 0.000 0.000 0.191 19 E C 1.691 178.473 176.600 0.303 0.000 0.985 19 E CA 0.969 57.499 56.400 0.218 0.000 0.801 19 E CB -0.307 29.570 29.700 0.295 0.000 0.750 19 E HN 0.308 nan 8.360 nan 0.000 0.452 20 F N 2.685 122.719 119.950 0.141 0.000 2.171 20 F HA -0.178 4.350 4.527 0.000 0.000 0.300 20 F C 2.053 177.885 175.800 0.053 0.000 1.090 20 F CA 1.575 59.605 58.000 0.050 0.000 1.293 20 F CB -0.206 38.718 39.000 -0.126 0.000 1.013 20 F HN 0.018 nan 8.300 nan 0.000 0.486 21 N N -0.124 118.674 118.700 0.163 0.000 2.289 21 N HA -0.182 4.558 4.740 0.000 0.000 0.184 21 N C 1.537 177.047 175.510 0.001 0.000 1.016 21 N CA 1.239 54.331 53.050 0.070 0.000 0.872 21 N CB -0.024 38.526 38.487 0.104 0.000 0.973 21 N HN 0.336 nan 8.380 nan 0.000 0.433 22 E N 0.379 120.596 120.200 0.028 0.000 2.051 22 E HA 0.002 4.352 4.350 0.000 0.000 0.189 22 E C 0.211 176.807 176.600 -0.006 0.000 0.979 22 E CA 0.738 57.150 56.400 0.021 0.000 0.803 22 E CB -0.132 29.597 29.700 0.049 0.000 0.761 22 E HN 0.285 nan 8.360 nan 0.000 0.451 23 N N -0.376 118.318 118.700 -0.011 0.000 2.537 23 N HA 0.045 4.785 4.740 0.000 0.000 0.281 23 N C -0.102 175.367 175.510 -0.068 0.000 1.097 23 N CA -0.195 52.842 53.050 -0.023 0.000 0.964 23 N CB 1.082 39.591 38.487 0.037 0.000 1.588 23 N HN -0.076 nan 8.380 nan 0.000 0.511 24 R N 1.517 121.829 120.500 -0.312 0.000 2.310 24 R HA 0.175 4.515 4.340 0.000 0.000 0.202 24 R C -0.486 175.635 176.300 -0.299 0.000 0.933 24 R CA 0.413 56.161 56.100 -0.587 0.000 1.054 24 R CB -0.114 29.444 30.300 -1.238 0.000 0.985 24 R HN 0.303 nan 8.270 nan 0.000 0.489 25 Y N 0.672 120.997 120.300 0.043 0.000 2.377 25 Y HA 0.398 4.949 4.550 0.000 0.000 0.339 25 Y C -0.525 175.311 175.900 -0.106 0.000 1.011 25 Y CA -1.597 56.511 58.100 0.012 0.000 1.093 25 Y CB 1.843 40.297 38.460 -0.010 0.000 1.201 25 Y HN -0.116 nan 8.280 nan 0.000 0.455 26 L N 4.272 125.442 121.223 -0.089 0.000 2.276 26 L HA 0.421 4.761 4.340 0.000 0.000 0.286 26 L C 0.314 177.119 176.870 -0.109 0.000 1.024 26 L CA -0.481 54.199 54.840 -0.266 0.000 0.826 26 L CB 0.609 42.308 42.059 -0.599 0.000 1.211 26 L HN 0.799 nan 8.230 nan 0.000 0.422 27 T N -0.116 114.395 114.554 -0.072 0.000 2.856 27 T HA 0.136 4.486 4.350 0.000 0.000 0.306 27 T C 1.026 175.696 174.700 -0.050 0.000 1.062 27 T CA -0.275 61.800 62.100 -0.041 0.000 1.083 27 T CB 0.674 69.525 68.868 -0.028 0.000 0.984 27 T HN 0.699 nan 8.240 nan 0.000 0.542 28 E N 0.363 120.546 120.200 -0.029 0.000 2.085 28 E HA -0.202 4.148 4.350 0.000 0.000 0.194 28 E C 2.362 178.949 176.600 -0.022 0.000 0.994 28 E CA 1.165 57.552 56.400 -0.022 0.000 0.801 28 E CB -0.083 29.611 29.700 -0.010 0.000 0.743 28 E HN 0.674 nan 8.360 nan 0.000 0.453 29 R N 0.832 121.320 120.500 -0.020 0.000 2.081 29 R HA -0.141 4.199 4.340 0.000 0.000 0.235 29 R C 2.393 178.681 176.300 -0.021 0.000 1.131 29 R CA 1.538 57.629 56.100 -0.016 0.000 0.960 29 R CB -0.043 30.250 30.300 -0.012 0.000 0.856 29 R HN -0.033 nan 8.270 nan 0.000 0.436 30 R N 0.158 120.638 120.500 -0.034 0.000 2.092 30 R HA -0.105 4.235 4.340 0.000 0.000 0.231 30 R C 2.336 178.607 176.300 -0.048 0.000 1.119 30 R CA 1.507 57.583 56.100 -0.040 0.000 0.970 30 R CB -0.170 30.096 30.300 -0.056 0.000 0.864 30 R HN 0.127 nan 8.270 nan 0.000 0.440 31 R N -0.094 120.366 120.500 -0.067 0.000 2.096 31 R HA -0.144 4.196 4.340 0.000 0.000 0.235 31 R C 2.211 178.504 176.300 -0.012 0.000 1.127 31 R CA 1.520 57.587 56.100 -0.055 0.000 0.968 31 R CB -0.065 30.201 30.300 -0.057 0.000 0.861 31 R HN 0.227 nan 8.270 nan 0.000 0.440 32 Q N 0.719 120.513 119.800 -0.009 0.000 2.083 32 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 32 Q C 1.797 177.800 176.000 0.004 0.000 0.969 32 Q CA 1.665 57.469 55.803 0.002 0.000 0.838 32 Q CB 0.076 28.814 28.738 0.000 0.000 0.900 32 Q HN 0.509 nan 8.270 nan 0.000 0.436 33 Q N -0.293 119.507 119.800 0.000 0.000 2.167 33 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 33 Q C 2.227 178.233 176.000 0.010 0.000 0.970 33 Q CA 0.812 56.617 55.803 0.004 0.000 0.855 33 Q CB 0.107 28.846 28.738 0.002 0.000 0.911 33 Q HN 0.323 nan 8.270 nan 0.000 0.438 34 L N -0.150 121.080 121.223 0.011 0.000 2.156 34 L HA -0.135 4.206 4.340 0.000 0.000 0.208 34 L C 2.570 179.458 176.870 0.030 0.000 1.095 34 L CA 0.726 55.580 54.840 0.024 0.000 0.770 34 L CB -0.337 41.744 42.059 0.037 0.000 0.914 34 L HN 0.213 nan 8.230 nan 0.000 0.439 35 S N -0.697 115.021 115.700 0.030 0.000 2.356 35 S HA -0.195 4.276 4.470 0.000 0.000 0.223 35 S C 2.242 176.857 174.600 0.024 0.000 1.032 35 S CA 1.882 60.102 58.200 0.035 0.000 1.005 35 S CB -0.070 63.149 63.200 0.032 0.000 0.867 35 S HN 0.375 nan 8.310 nan 0.000 0.449 36 S N 1.156 116.866 115.700 0.017 0.000 2.353 36 S HA -0.108 4.362 4.470 0.000 0.000 0.222 36 S C 1.867 176.474 174.600 0.011 0.000 1.035 36 S CA 1.551 59.758 58.200 0.012 0.000 1.025 36 S CB -0.494 62.711 63.200 0.009 0.000 0.902 36 S HN 0.636 nan 8.310 nan 0.000 0.440 37 E N 0.382 120.589 120.200 0.012 0.000 2.106 37 E HA -0.032 4.319 4.350 0.000 0.000 0.192 37 E C 1.760 178.366 176.600 0.009 0.000 0.984 37 E CA 0.827 57.233 56.400 0.010 0.000 0.806 37 E CB -0.112 29.594 29.700 0.010 0.000 0.750 37 E HN 0.428 nan 8.360 nan 0.000 0.458 38 L N -0.978 120.254 121.223 0.014 0.000 2.513 38 L HA 0.195 4.536 4.340 0.000 0.000 0.222 38 L C 1.310 178.191 176.870 0.018 0.000 1.096 38 L CA 0.336 55.185 54.840 0.015 0.000 0.857 38 L CB 0.299 42.369 42.059 0.018 0.000 1.026 38 L HN 0.255 nan 8.230 nan 0.000 0.469 39 G N 1.116 109.927 108.800 0.018 0.000 2.147 39 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 39 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 39 G C -0.113 174.796 174.900 0.016 0.000 1.005 39 G CA -0.030 45.077 45.100 0.013 0.000 0.713 39 G HN 0.203 nan 8.290 nan 0.000 0.515 40 L N -0.074 121.170 121.223 0.034 0.000 2.330 40 L HA 0.486 4.826 4.340 0.000 0.000 0.271 40 L C 0.644 177.544 176.870 0.050 0.000 1.013 40 L CA -1.216 53.652 54.840 0.047 0.000 0.816 40 L CB 1.444 43.571 42.059 0.112 0.000 1.287 40 L HN 0.169 nan 8.230 nan 0.000 0.435 41 N N 1.280 120.007 118.700 0.044 0.000 2.492 41 N HA -0.028 4.712 4.740 0.000 0.000 0.262 41 N C 0.704 176.258 175.510 0.075 0.000 1.202 41 N CA 0.276 53.354 53.050 0.046 0.000 0.926 41 N CB 1.161 39.669 38.487 0.035 0.000 1.078 41 N HN 0.646 nan 8.380 nan 0.000 0.454 42 E N 2.307 122.544 120.200 0.061 0.000 2.171 42 E HA -0.227 4.123 4.350 0.000 0.000 0.197 42 E C 1.468 178.124 176.600 0.093 0.000 0.997 42 E CA 1.521 57.962 56.400 0.069 0.000 0.810 42 E CB -0.028 29.698 29.700 0.044 0.000 0.738 42 E HN 0.718 nan 8.360 nan 0.000 0.467 43 A N 1.045 123.917 122.820 0.086 0.000 1.969 43 A HA -0.191 4.130 4.320 0.000 0.000 0.218 43 A C 2.054 179.728 177.584 0.149 0.000 1.169 43 A CA 1.009 53.106 52.037 0.099 0.000 0.635 43 A CB -0.137 18.907 19.000 0.073 0.000 0.810 43 A HN 0.106 nan 8.150 nan 0.000 0.445 44 Q N -0.359 119.542 119.800 0.168 0.000 2.172 44 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 44 Q C 2.046 178.287 176.000 0.402 0.000 0.964 44 Q CA 1.048 57.012 55.803 0.267 0.000 0.855 44 Q CB -0.285 28.581 28.738 0.214 0.000 0.918 44 Q HN 0.794 nan 8.270 nan 0.000 0.444 45 I N 0.621 121.384 120.570 0.323 0.000 2.286 45 I HA -0.239 3.931 4.170 0.000 0.000 0.245 45 I C 2.541 178.926 176.117 0.448 0.000 1.104 45 I CA 0.938 62.464 61.300 0.376 0.000 1.397 45 I CB -0.262 37.885 38.000 0.246 0.000 1.072 45 I HN 0.136 nan 8.210 nan 0.000 0.417 46 K N 1.863 122.430 120.400 0.280 0.000 2.032 46 K HA -0.196 4.124 4.320 0.000 0.000 0.209 46 K C 2.121 178.884 176.600 0.271 0.000 1.048 46 K CA 1.753 58.180 56.287 0.233 0.000 0.927 46 K CB -0.155 32.428 32.500 0.138 0.000 0.712 46 K HN 0.206 nan 8.250 nan 0.000 0.441 47 I N -0.345 120.374 120.570 0.248 0.000 2.226 47 I HA -0.244 3.926 4.170 0.000 0.000 0.245 47 I C 2.230 178.469 176.117 0.203 0.000 1.100 47 I CA 1.268 62.689 61.300 0.201 0.000 1.374 47 I CB -0.315 37.802 38.000 0.194 0.000 1.057 47 I HN 0.422 nan 8.210 nan 0.000 0.413 48 W N 1.261 122.638 121.300 0.128 0.000 2.335 48 W HA -0.262 4.398 4.660 0.000 0.000 0.311 48 W C 2.214 178.698 176.519 -0.058 0.000 1.213 48 W CA 1.569 58.898 57.345 -0.026 0.000 1.274 48 W CB -0.428 28.924 29.460 -0.179 0.000 1.148 48 W HN -0.018 nan 8.180 nan 0.000 0.498 49 F N 0.809 120.852 119.950 0.155 0.000 2.102 49 F HA -0.273 4.254 4.527 0.000 0.000 0.298 49 F C 2.615 178.366 175.800 -0.083 0.000 1.105 49 F CA 2.448 60.486 58.000 0.063 0.000 1.239 49 F CB -1.062 38.075 39.000 0.228 0.000 0.991 49 F HN -0.052 nan 8.300 nan 0.000 0.474 50 Q N -0.233 119.646 119.800 0.132 0.000 2.084 50 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 50 Q C 1.803 177.756 176.000 -0.078 0.000 0.978 50 Q CA 1.913 57.745 55.803 0.049 0.000 0.844 50 Q CB -0.520 28.261 28.738 0.072 0.000 0.898 50 Q HN 0.569 nan 8.270 nan 0.000 0.426 51 N N 0.225 118.818 118.700 -0.178 0.000 2.216 51 N HA -0.136 4.605 4.740 0.000 0.000 0.183 51 N C 1.610 176.875 175.510 -0.408 0.000 1.017 51 N CA 0.606 53.504 53.050 -0.252 0.000 0.861 51 N CB 0.046 38.379 38.487 -0.256 0.000 0.986 51 N HN -0.034 nan 8.380 nan 0.000 0.428 52 K N 1.671 121.656 120.400 -0.693 0.000 2.097 52 K HA 0.029 4.349 4.320 0.000 0.000 0.205 52 K C 1.737 178.020 176.600 -0.528 0.000 1.050 52 K CA 1.132 56.851 56.287 -0.947 0.000 0.938 52 K CB 0.111 31.517 32.500 -1.822 0.000 0.718 52 K HN 0.085 nan 8.250 nan 0.000 0.442 53 R N -0.733 119.635 120.500 -0.220 0.000 2.115 53 R HA 0.042 4.383 4.340 0.000 0.000 0.226 53 R C 2.152 178.423 176.300 -0.049 0.000 1.100 53 R CA 0.955 57.051 56.100 -0.006 0.000 0.980 53 R CB -0.195 30.120 30.300 0.026 0.000 0.875 53 R HN 0.206 nan 8.270 nan 0.000 0.445 54 A N 1.524 124.288 122.820 -0.093 0.000 1.897 54 A HA -0.137 4.183 4.320 0.000 0.000 0.215 54 A C 1.874 179.405 177.584 -0.089 0.000 1.181 54 A CA 1.133 53.128 52.037 -0.070 0.000 0.620 54 A CB -0.138 18.820 19.000 -0.069 0.000 0.821 54 A HN 0.152 nan 8.150 nan 0.000 0.443 55 K N -0.878 119.434 120.400 -0.147 0.000 2.057 55 K HA -0.036 4.285 4.320 0.000 0.000 0.207 55 K C 0.562 177.097 176.600 -0.108 0.000 1.049 55 K CA 0.580 56.782 56.287 -0.142 0.000 0.931 55 K CB -0.373 32.000 32.500 -0.212 0.000 0.714 55 K HN 0.406 nan 8.250 nan 0.000 0.440 56 I N 0.000 120.505 120.570 -0.108 0.000 2.984 56 I HA 0.000 4.170 4.170 0.000 0.000 0.288 56 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 56 I CB 0.000 38.017 38.000 0.029 0.000 1.214 56 I HN 0.000 nan 8.210 nan 0.000 0.494