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 1p7i_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPRTAFSSEQ LARLKREFNE NRYLTERRRQ QLSSELGLNE AQIKIWFQNA DATA SEQUENCE RAK 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 0.000 176.316 176.300 0.027 0.000 0.893 3 R CA 0.000 56.115 56.100 0.025 0.000 0.921 3 R CB 0.000 30.318 30.300 0.031 0.000 0.687 4 P HA 0.504 nan 4.420 nan 0.000 0.267 4 P C 0.246 177.556 177.300 0.017 0.000 1.200 4 P CA -0.177 62.932 63.100 0.016 0.000 0.772 4 P CB 0.666 32.368 31.700 0.003 0.000 0.855 5 R N 1.158 121.677 120.500 0.032 0.000 2.389 5 R HA 0.418 4.759 4.340 0.001 0.000 0.295 5 R C 0.591 176.856 176.300 -0.058 0.000 1.075 5 R CA -0.216 55.908 56.100 0.041 0.000 1.005 5 R CB -0.417 29.970 30.300 0.145 0.000 0.987 5 R HN 0.658 nan 8.270 nan 0.000 0.452 6 T N 0.486 114.921 114.554 -0.199 0.000 2.726 6 T HA 0.536 4.886 4.350 0.001 0.000 0.294 6 T C 0.467 174.897 174.700 -0.450 0.000 1.013 6 T CA 0.434 62.348 62.100 -0.310 0.000 0.996 6 T CB 0.438 69.079 68.868 -0.380 0.000 1.016 6 T HN 1.078 nan 8.240 nan 0.000 0.529 7 A N 2.276 124.903 122.820 -0.321 0.000 2.301 7 A HA 0.631 4.952 4.320 0.001 0.000 0.298 7 A C -0.705 176.697 177.584 -0.304 0.000 1.185 7 A CA -0.546 51.371 52.037 -0.199 0.000 0.830 7 A CB -0.186 18.774 19.000 -0.067 0.000 1.112 7 A HN 0.679 nan 8.150 nan 0.000 0.508 8 F N 1.761 121.720 119.950 0.015 0.000 2.399 8 F HA 0.445 4.972 4.527 0.001 0.000 0.334 8 F C 1.331 177.118 175.800 -0.022 0.000 1.097 8 F CA -0.129 57.861 58.000 -0.018 0.000 1.076 8 F CB 1.543 40.515 39.000 -0.048 0.000 1.162 8 F HN 0.647 nan 8.300 nan 0.000 0.495 9 S N 0.606 116.383 115.700 0.128 0.000 2.624 9 S HA 0.140 4.610 4.470 0.001 0.000 0.263 9 S C 1.092 175.728 174.600 0.059 0.000 1.287 9 S CA -0.392 57.848 58.200 0.067 0.000 0.990 9 S CB 1.142 64.361 63.200 0.032 0.000 0.950 9 S HN 0.609 nan 8.310 nan 0.000 0.561 10 S N 1.155 116.875 115.700 0.033 0.000 2.374 10 S HA -0.151 4.320 4.470 0.001 0.000 0.227 10 S C 1.772 176.369 174.600 -0.005 0.000 1.037 10 S CA 1.918 60.127 58.200 0.014 0.000 1.024 10 S CB -0.703 62.503 63.200 0.010 0.000 0.861 10 S HN 0.828 nan 8.310 nan 0.000 0.456 11 E N 1.262 121.460 120.200 -0.003 0.000 2.072 11 E HA -0.114 4.237 4.350 0.001 0.000 0.191 11 E C 2.327 178.906 176.600 -0.036 0.000 0.985 11 E CA 1.036 57.427 56.400 -0.016 0.000 0.801 11 E CB -0.219 29.477 29.700 -0.008 0.000 0.750 11 E HN 0.547 nan 8.360 nan 0.000 0.452 12 Q N -0.050 119.737 119.800 -0.022 0.000 2.084 12 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 12 Q C 2.268 178.162 176.000 -0.177 0.000 0.978 12 Q CA 1.040 56.813 55.803 -0.049 0.000 0.844 12 Q CB -0.149 28.624 28.738 0.058 0.000 0.898 12 Q HN 0.285 nan 8.270 nan 0.000 0.426 13 L N 0.187 121.317 121.223 -0.156 0.000 2.046 13 L HA -0.189 4.152 4.340 0.001 0.000 0.208 13 L C 2.542 179.291 176.870 -0.203 0.000 1.077 13 L CA 0.863 55.551 54.840 -0.253 0.000 0.747 13 L CB -0.658 41.338 42.059 -0.105 0.000 0.896 13 L HN 0.230 nan 8.230 nan 0.000 0.432 14 A N 0.441 123.195 122.820 -0.110 0.000 1.873 14 A HA -0.301 4.020 4.320 0.001 0.000 0.218 14 A C 2.346 179.873 177.584 -0.095 0.000 1.193 14 A CA 2.236 54.228 52.037 -0.076 0.000 0.629 14 A CB -0.562 18.412 19.000 -0.042 0.000 0.826 14 A HN 0.325 nan 8.150 nan 0.000 0.447 15 R N -0.037 120.395 120.500 -0.113 0.000 2.073 15 R HA -0.029 4.312 4.340 0.001 0.000 0.234 15 R C 1.931 178.134 176.300 -0.162 0.000 1.134 15 R CA 1.825 57.864 56.100 -0.101 0.000 0.952 15 R CB -0.869 29.380 30.300 -0.084 0.000 0.850 15 R HN 0.505 nan 8.270 nan 0.000 0.433 16 L N 0.273 121.275 121.223 -0.369 0.000 2.046 16 L HA -0.163 4.178 4.340 0.001 0.000 0.208 16 L C 2.439 179.058 176.870 -0.418 0.000 1.077 16 L CA 1.767 56.201 54.840 -0.676 0.000 0.747 16 L CB -0.409 40.614 42.059 -1.726 0.000 0.896 16 L HN 0.195 nan 8.230 nan 0.000 0.432 17 K N -0.301 119.963 120.400 -0.227 0.000 2.026 17 K HA -0.206 4.115 4.320 0.001 0.000 0.208 17 K C 2.283 178.947 176.600 0.107 0.000 1.048 17 K CA 1.308 57.633 56.287 0.063 0.000 0.929 17 K CB -0.181 32.347 32.500 0.046 0.000 0.713 17 K HN 0.167 nan 8.250 nan 0.000 0.439 18 R N 1.212 121.735 120.500 0.039 0.000 2.081 18 R HA -0.142 4.198 4.340 0.001 0.000 0.235 18 R C 1.887 178.242 176.300 0.092 0.000 1.131 18 R CA 1.412 57.546 56.100 0.056 0.000 0.960 18 R CB 0.073 30.388 30.300 0.025 0.000 0.856 18 R HN 0.127 nan 8.270 nan 0.000 0.436 19 E N 0.031 120.295 120.200 0.107 0.000 2.077 19 E HA -0.221 4.130 4.350 0.001 0.000 0.193 19 E C 1.718 178.481 176.600 0.271 0.000 0.989 19 E CA 1.087 57.601 56.400 0.191 0.000 0.800 19 E CB -0.349 29.509 29.700 0.264 0.000 0.746 19 E HN 0.342 nan 8.360 nan 0.000 0.452 20 F N 2.412 122.423 119.950 0.102 0.000 2.216 20 F HA -0.123 4.404 4.527 0.001 0.000 0.300 20 F C 1.794 177.629 175.800 0.060 0.000 1.085 20 F CA 1.098 59.130 58.000 0.053 0.000 1.326 20 F CB -0.001 38.965 39.000 -0.057 0.000 1.027 20 F HN -0.053 nan 8.300 nan 0.000 0.497 21 N N 0.211 118.979 118.700 0.114 0.000 2.409 21 N HA -0.104 4.637 4.740 0.001 0.000 0.179 21 N C 1.631 177.131 175.510 -0.016 0.000 1.032 21 N CA 0.826 53.893 53.050 0.029 0.000 0.898 21 N CB -0.165 38.374 38.487 0.087 0.000 0.971 21 N HN 0.413 nan 8.380 nan 0.000 0.441 22 E N 0.306 120.514 120.200 0.014 0.000 2.086 22 E HA 0.024 4.375 4.350 0.001 0.000 0.190 22 E C 0.227 176.824 176.600 -0.005 0.000 0.975 22 E CA 0.665 57.073 56.400 0.014 0.000 0.813 22 E CB 0.039 29.764 29.700 0.042 0.000 0.768 22 E HN 0.149 nan 8.360 nan 0.000 0.457 23 N N -0.296 118.403 118.700 -0.002 0.000 2.578 23 N HA 0.121 4.861 4.740 0.001 0.000 0.282 23 N C -0.343 175.160 175.510 -0.011 0.000 1.119 23 N CA -0.153 52.904 53.050 0.011 0.000 0.948 23 N CB 0.986 39.515 38.487 0.070 0.000 1.546 23 N HN -0.200 nan 8.380 nan 0.000 0.525 24 R N 1.718 122.094 120.500 -0.206 0.000 2.313 24 R HA 0.134 4.474 4.340 0.001 0.000 0.199 24 R C -0.308 175.841 176.300 -0.252 0.000 0.958 24 R CA 0.665 56.471 56.100 -0.489 0.000 1.047 24 R CB 0.118 29.903 30.300 -0.859 0.000 0.955 24 R HN 0.444 nan 8.270 nan 0.000 0.481 25 Y N 0.108 120.474 120.300 0.110 0.000 2.409 25 Y HA 0.371 4.922 4.550 0.000 0.000 0.343 25 Y C -0.065 175.790 175.900 -0.076 0.000 0.973 25 Y CA -0.973 57.159 58.100 0.053 0.000 1.064 25 Y CB 1.545 40.016 38.460 0.019 0.000 1.207 25 Y HN -0.204 nan 8.280 nan 0.000 0.452 26 L N 3.276 124.472 121.223 -0.044 0.000 2.325 26 L HA 0.590 4.931 4.340 0.001 0.000 0.279 26 L C 0.342 177.178 176.870 -0.056 0.000 1.054 26 L CA -0.635 54.092 54.840 -0.188 0.000 0.804 26 L CB 1.604 43.461 42.059 -0.336 0.000 1.200 26 L HN 0.733 nan 8.230 nan 0.000 0.436 27 T N -2.082 112.436 114.554 -0.059 0.000 2.948 27 T HA 0.437 4.787 4.350 0.001 0.000 0.285 27 T C 1.015 175.693 174.700 -0.037 0.000 1.019 27 T CA -0.013 62.070 62.100 -0.028 0.000 1.013 27 T CB 1.605 70.462 68.868 -0.018 0.000 1.117 27 T HN 0.642 nan 8.240 nan 0.000 0.533 28 E N 0.998 121.185 120.200 -0.021 0.000 2.038 28 E HA -0.207 4.143 4.350 0.001 0.000 0.195 28 E C 2.221 178.809 176.600 -0.019 0.000 1.000 28 E CA 2.042 58.432 56.400 -0.017 0.000 0.803 28 E CB -1.019 28.676 29.700 -0.008 0.000 0.750 28 E HN 0.852 nan 8.360 nan 0.000 0.448 29 R N -0.072 120.418 120.500 -0.017 0.000 2.096 29 R HA -0.077 4.264 4.340 0.001 0.000 0.235 29 R C 2.582 178.870 176.300 -0.020 0.000 1.127 29 R CA 1.555 57.647 56.100 -0.014 0.000 0.968 29 R CB -0.368 29.926 30.300 -0.010 0.000 0.861 29 R HN 0.375 nan 8.270 nan 0.000 0.440 30 R N 0.959 121.440 120.500 -0.032 0.000 2.092 30 R HA -0.051 4.290 4.340 0.001 0.000 0.231 30 R C 2.578 178.844 176.300 -0.057 0.000 1.119 30 R CA 1.297 57.371 56.100 -0.042 0.000 0.970 30 R CB -0.181 30.084 30.300 -0.057 0.000 0.864 30 R HN 0.255 nan 8.270 nan 0.000 0.440 31 R N 0.433 120.889 120.500 -0.073 0.000 2.081 31 R HA -0.171 4.169 4.340 0.001 0.000 0.235 31 R C 2.117 178.405 176.300 -0.020 0.000 1.131 31 R CA 1.992 58.055 56.100 -0.063 0.000 0.960 31 R CB -0.069 30.196 30.300 -0.057 0.000 0.856 31 R HN 0.387 nan 8.270 nan 0.000 0.436 32 Q N -0.154 119.638 119.800 -0.014 0.000 2.079 32 Q HA -0.226 4.114 4.340 0.001 0.000 0.200 32 Q C 2.188 178.188 176.000 -0.000 0.000 0.974 32 Q CA 1.666 57.468 55.803 -0.002 0.000 0.840 32 Q CB -0.095 28.641 28.738 -0.002 0.000 0.898 32 Q HN 0.471 nan 8.270 nan 0.000 0.430 33 Q N 0.821 120.619 119.800 -0.004 0.000 2.084 33 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 33 Q C 2.076 178.079 176.000 0.005 0.000 0.978 33 Q CA 1.047 56.850 55.803 0.000 0.000 0.844 33 Q CB -0.022 28.716 28.738 -0.001 0.000 0.898 33 Q HN 0.397 nan 8.270 nan 0.000 0.426 34 L N 0.196 121.423 121.223 0.006 0.000 2.046 34 L HA -0.175 4.166 4.340 0.001 0.000 0.208 34 L C 2.778 179.662 176.870 0.022 0.000 1.077 34 L CA 1.289 56.140 54.840 0.017 0.000 0.747 34 L CB -0.558 41.520 42.059 0.032 0.000 0.896 34 L HN 0.263 nan 8.230 nan 0.000 0.432 35 S N -0.261 115.453 115.700 0.024 0.000 2.356 35 S HA -0.213 4.258 4.470 0.001 0.000 0.223 35 S C 2.281 176.892 174.600 0.019 0.000 1.032 35 S CA 1.855 60.072 58.200 0.029 0.000 1.005 35 S CB -0.263 62.953 63.200 0.027 0.000 0.867 35 S HN 0.594 nan 8.310 nan 0.000 0.449 36 S N 0.542 116.249 115.700 0.012 0.000 2.406 36 S HA 0.033 4.503 4.470 0.001 0.000 0.228 36 S C 1.664 176.268 174.600 0.007 0.000 1.020 36 S CA 1.004 59.209 58.200 0.008 0.000 0.965 36 S CB -0.591 62.612 63.200 0.006 0.000 0.798 36 S HN 0.708 nan 8.310 nan 0.000 0.488 37 E N 0.529 120.733 120.200 0.007 0.000 2.385 37 E HA 0.215 4.565 4.350 0.001 0.000 0.194 37 E C 1.516 178.119 176.600 0.004 0.000 1.013 37 E CA 0.444 56.846 56.400 0.004 0.000 0.866 37 E CB -0.020 29.682 29.700 0.003 0.000 0.832 37 E HN 0.527 nan 8.360 nan 0.000 0.500 38 L N -0.810 120.418 121.223 0.009 0.000 2.638 38 L HA 0.248 4.589 4.340 0.001 0.000 0.232 38 L C 1.154 178.032 176.870 0.014 0.000 1.099 38 L CA 0.191 55.038 54.840 0.011 0.000 0.883 38 L CB 0.493 42.562 42.059 0.015 0.000 1.136 38 L HN 0.181 nan 8.230 nan 0.000 0.492 39 G N 1.547 110.354 108.800 0.012 0.000 2.221 39 G HA2 -0.274 3.687 3.960 0.001 0.000 0.265 39 G HA3 -0.274 3.687 3.960 0.001 0.000 0.265 39 G C -0.150 174.756 174.900 0.009 0.000 1.041 39 G CA 0.136 45.240 45.100 0.007 0.000 0.807 39 G HN 0.228 nan 8.290 nan 0.000 0.502 40 L N -0.196 121.042 121.223 0.025 0.000 2.346 40 L HA 0.453 4.794 4.340 0.001 0.000 0.274 40 L C 0.674 177.568 176.870 0.039 0.000 1.007 40 L CA -1.242 53.619 54.840 0.034 0.000 0.818 40 L CB 1.512 43.624 42.059 0.088 0.000 1.284 40 L HN 0.169 nan 8.230 nan 0.000 0.424 41 N N 1.540 120.259 118.700 0.032 0.000 2.395 41 N HA -0.060 4.680 4.740 0.001 0.000 0.246 41 N C 0.770 176.317 175.510 0.062 0.000 1.246 41 N CA 0.405 53.477 53.050 0.037 0.000 0.879 41 N CB 1.031 39.534 38.487 0.027 0.000 1.098 41 N HN 0.671 nan 8.380 nan 0.000 0.444 42 E N 2.143 122.374 120.200 0.052 0.000 2.118 42 E HA -0.217 4.133 4.350 0.001 0.000 0.195 42 E C 1.620 178.269 176.600 0.082 0.000 0.992 42 E CA 1.499 57.935 56.400 0.059 0.000 0.804 42 E CB -0.082 29.640 29.700 0.037 0.000 0.741 42 E HN 0.722 nan 8.360 nan 0.000 0.458 43 A N 1.374 124.238 122.820 0.074 0.000 1.908 43 A HA -0.251 4.070 4.320 0.001 0.000 0.218 43 A C 2.127 179.791 177.584 0.132 0.000 1.181 43 A CA 1.342 53.431 52.037 0.086 0.000 0.627 43 A CB -0.329 18.708 19.000 0.062 0.000 0.818 43 A HN 0.129 nan 8.150 nan 0.000 0.445 44 Q N -0.554 119.332 119.800 0.143 0.000 2.119 44 Q HA -0.086 4.254 4.340 0.001 0.000 0.201 44 Q C 2.171 178.384 176.000 0.356 0.000 0.972 44 Q CA 0.958 56.897 55.803 0.227 0.000 0.847 44 Q CB -0.400 28.431 28.738 0.156 0.000 0.903 44 Q HN 0.660 nan 8.270 nan 0.000 0.433 45 I N 0.994 121.731 120.570 0.279 0.000 2.179 45 I HA -0.251 3.920 4.170 0.001 0.000 0.242 45 I C 2.396 178.745 176.117 0.388 0.000 1.088 45 I CA 1.229 62.722 61.300 0.321 0.000 1.357 45 I CB -0.903 37.210 38.000 0.188 0.000 1.051 45 I HN 0.235 nan 8.210 nan 0.000 0.409 46 K N 1.323 121.870 120.400 0.245 0.000 2.063 46 K HA -0.171 4.149 4.320 0.001 0.000 0.208 46 K C 2.192 178.948 176.600 0.261 0.000 1.048 46 K CA 1.423 57.839 56.287 0.215 0.000 0.928 46 K CB -0.105 32.470 32.500 0.126 0.000 0.713 46 K HN 0.195 nan 8.250 nan 0.000 0.442 47 I N -0.325 120.393 120.570 0.246 0.000 2.226 47 I HA -0.264 3.907 4.170 0.001 0.000 0.245 47 I C 2.195 178.441 176.117 0.214 0.000 1.100 47 I CA 1.326 62.749 61.300 0.206 0.000 1.374 47 I CB -0.289 37.831 38.000 0.200 0.000 1.057 47 I HN 0.418 nan 8.210 nan 0.000 0.413 48 W N 1.139 122.516 121.300 0.129 0.000 2.358 48 W HA -0.251 4.410 4.660 0.001 0.000 0.303 48 W C 2.183 178.633 176.519 -0.117 0.000 1.208 48 W CA 1.487 58.802 57.345 -0.051 0.000 1.274 48 W CB -0.344 28.987 29.460 -0.215 0.000 1.138 48 W HN -0.026 nan 8.180 nan 0.000 0.515 49 F N 0.802 120.883 119.950 0.217 0.000 2.134 49 F HA -0.246 4.282 4.527 0.001 0.000 0.299 49 F C 2.605 178.344 175.800 -0.103 0.000 1.097 49 F CA 2.304 60.360 58.000 0.094 0.000 1.264 49 F CB -1.081 38.060 39.000 0.235 0.000 1.001 49 F HN -0.059 nan 8.300 nan 0.000 0.479 50 Q N -0.180 119.691 119.800 0.120 0.000 2.050 50 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 50 Q C 1.969 177.898 176.000 -0.119 0.000 0.980 50 Q CA 1.564 57.381 55.803 0.023 0.000 0.840 50 Q CB -0.367 28.405 28.738 0.056 0.000 0.898 50 Q HN 0.343 nan 8.270 nan 0.000 0.424 51 N N 0.569 119.144 118.700 -0.208 0.000 2.166 51 N HA -0.128 4.612 4.740 0.001 0.000 0.186 51 N C 1.600 176.820 175.510 -0.483 0.000 1.019 51 N CA 1.383 54.253 53.050 -0.300 0.000 0.856 51 N CB -0.370 37.932 38.487 -0.309 0.000 0.993 51 N HN 0.261 nan 8.380 nan 0.000 0.426 52 A N 1.268 123.600 122.820 -0.814 0.000 1.930 52 A HA -0.075 4.245 4.320 0.001 0.000 0.217 52 A C 2.248 179.470 177.584 -0.603 0.000 1.175 52 A CA 1.028 52.409 52.037 -1.094 0.000 0.627 52 A CB -0.314 17.418 19.000 -2.114 0.000 0.815 52 A HN 0.210 nan 8.150 nan 0.000 0.443 53 R N -0.567 119.768 120.500 -0.275 0.000 2.075 53 R HA -0.044 4.296 4.340 0.001 0.000 0.232 53 R C 2.522 178.781 176.300 -0.068 0.000 1.126 53 R CA 1.089 57.173 56.100 -0.027 0.000 0.963 53 R CB -0.457 29.844 30.300 0.001 0.000 0.858 53 R HN 0.511 nan 8.270 nan 0.000 0.435 54 A N 1.775 124.528 122.820 -0.112 0.000 1.865 54 A HA -0.147 4.174 4.320 0.001 0.000 0.217 54 A C 1.717 179.240 177.584 -0.102 0.000 1.191 54 A CA 1.967 53.952 52.037 -0.087 0.000 0.623 54 A CB -0.814 18.131 19.000 -0.092 0.000 0.826 54 A HN 0.381 nan 8.150 nan 0.000 0.444 55 K N 0.000 120.300 120.400 -0.166 0.000 0.000 55 K HA 0.000 4.320 4.320 0.001 0.000 0.000 55 K CA 0.000 56.194 56.287 -0.155 0.000 0.000 55 K CB 0.000 32.364 32.500 -0.227 0.000 0.000 55 K HN 0.000 nan 8.250 nan 0.000 0.000