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 1nh4_1_A DATA FIRST_RESID 6 DATA SEQUENCE PAKAAFDSLQ ASATEMIGYA WAMVVVIVGA TIGIKLFKKF TSKA 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 6 P HA 0.000 4.431 4.420 0.018 0.000 0.216 6 P C 0.000 177.320 177.300 0.034 0.000 1.155 6 P CA 0.000 63.114 63.100 0.022 0.000 0.800 6 P CB 0.000 nan 31.700 nan 0.000 0.726 7 A N -0.710 122.130 122.820 0.033 0.000 1.929 7 A HA -0.146 4.210 4.320 0.060 0.000 0.216 7 A C 1.652 179.288 177.584 0.087 0.000 1.176 7 A CA 2.334 54.402 52.037 0.051 0.000 0.628 7 A CB 0.103 19.116 19.000 0.022 0.000 0.816 7 A HN 0.246 8.409 8.150 0.021 0.000 0.444 8 K N -0.377 120.063 120.400 0.066 0.000 2.074 8 K HA -0.274 4.115 4.320 0.115 0.000 0.209 8 K C 1.864 178.534 176.600 0.116 0.000 1.048 8 K CA 2.788 59.130 56.287 0.092 0.000 0.926 8 K CB -0.288 32.245 32.500 0.054 0.000 0.713 8 K HN 0.343 8.616 8.250 0.039 0.000 0.444 9 A N -3.257 119.608 122.820 0.076 0.000 1.968 9 A HA -0.137 4.215 4.320 0.054 0.000 0.217 9 A C 1.837 179.458 177.584 0.062 0.000 1.169 9 A CA 2.372 54.444 52.037 0.058 0.000 0.638 9 A CB -0.818 18.205 19.000 0.038 0.000 0.812 9 A HN 0.189 8.372 8.150 0.059 0.003 0.446 10 A N -0.080 122.788 122.820 0.080 0.000 1.873 10 A HA -0.215 4.133 4.320 0.046 0.000 0.215 10 A C 1.869 179.515 177.584 0.103 0.000 1.186 10 A CA 2.769 54.852 52.037 0.077 0.000 0.616 10 A CB -0.556 18.494 19.000 0.082 0.000 0.823 10 A HN -0.495 7.587 8.150 0.082 0.116 0.442 11 F N -1.290 118.661 119.950 0.003 0.000 2.163 11 F HA -0.301 4.228 4.527 0.002 0.000 0.297 11 F C 1.401 177.202 175.800 0.003 0.000 1.094 11 F CA 3.237 61.238 58.000 0.002 0.000 1.290 11 F CB 0.699 39.699 39.000 0.001 0.000 1.017 11 F HN 0.786 9.131 8.300 0.270 0.117 0.483 12 D N -0.074 120.379 120.400 0.089 0.000 2.149 12 D HA -0.224 4.371 4.640 -0.076 0.000 0.201 12 D C 2.375 178.640 176.300 -0.058 0.000 0.972 12 D CA 2.873 56.871 54.000 -0.004 0.000 0.835 12 D CB 0.164 41.010 40.800 0.076 0.000 0.966 12 D HN 0.254 8.637 8.370 0.211 0.114 0.476 13 S N -0.151 115.535 115.700 -0.024 0.000 2.356 13 S HA -0.260 4.200 4.470 -0.017 0.000 0.223 13 S C 1.978 176.545 174.600 -0.055 0.000 1.032 13 S CA 3.105 61.290 58.200 -0.025 0.000 1.005 13 S CB -0.056 63.143 63.200 -0.002 0.000 0.867 13 S HN 0.069 8.252 8.310 0.014 0.135 0.449 14 L N 1.624 122.796 121.223 -0.085 0.000 2.027 14 L HA -0.306 3.996 4.340 -0.064 0.000 0.206 14 L C 0.915 177.695 176.870 -0.150 0.000 1.074 14 L CA 3.068 57.846 54.840 -0.105 0.000 0.745 14 L CB -0.363 41.627 42.059 -0.114 0.000 0.898 14 L HN -0.324 7.860 8.230 -0.076 0.000 0.433 15 Q N -0.846 118.798 119.800 -0.260 0.000 2.112 15 Q HA -0.455 3.729 4.340 -0.259 0.000 0.206 15 Q C 2.329 178.248 176.000 -0.135 0.000 0.987 15 Q CA 3.370 59.015 55.803 -0.263 0.000 0.858 15 Q CB -0.082 28.428 28.738 -0.381 0.000 0.905 15 Q HN -0.130 7.937 8.270 -0.339 0.000 0.420 16 A N -0.842 121.920 122.820 -0.097 0.000 1.872 16 A HA -0.317 3.978 4.320 -0.041 0.000 0.214 16 A C 1.870 179.445 177.584 -0.015 0.000 1.187 16 A CA 3.076 55.086 52.037 -0.044 0.000 0.614 16 A CB -0.461 18.523 19.000 -0.026 0.000 0.826 16 A HN -0.150 7.926 8.150 -0.110 0.007 0.442 17 S N 1.233 116.921 115.700 -0.019 0.000 2.353 17 S HA -0.427 4.058 4.470 0.024 0.000 0.222 17 S C 2.254 176.861 174.600 0.012 0.000 1.035 17 S CA 3.719 61.920 58.200 0.002 0.000 1.025 17 S CB -0.013 63.179 63.200 -0.014 0.000 0.902 17 S HN 0.250 8.426 8.310 -0.038 0.111 0.440 18 A N -0.414 122.395 122.820 -0.017 0.000 1.969 18 A HA -0.132 4.192 4.320 0.007 0.000 0.218 18 A C 1.890 179.475 177.584 0.001 0.000 1.169 18 A CA 2.957 54.988 52.037 -0.010 0.000 0.635 18 A CB -0.684 18.293 19.000 -0.039 0.000 0.810 18 A HN 0.640 8.649 8.150 -0.043 0.115 0.445 19 T N 1.712 116.256 114.554 -0.017 0.000 2.732 19 T HA -0.384 3.949 4.350 -0.027 0.000 0.261 19 T C 2.162 176.870 174.700 0.014 0.000 1.040 19 T CA 4.816 66.905 62.100 -0.019 0.000 1.145 19 T CB 0.020 68.862 68.868 -0.044 0.000 0.866 19 T HN -0.273 7.734 8.240 -0.034 0.212 0.427 20 E N 1.451 121.677 120.200 0.043 0.000 2.077 20 E HA -0.359 3.996 4.350 0.007 0.000 0.193 20 E C 2.308 179.050 176.600 0.237 0.000 0.989 20 E CA 2.803 59.256 56.400 0.089 0.000 0.800 20 E CB -0.078 29.706 29.700 0.140 0.000 0.746 20 E HN 0.607 8.842 8.360 0.031 0.144 0.452 21 M N -0.413 119.352 119.600 0.275 0.000 2.159 21 M HA -0.258 4.649 4.480 0.713 0.000 0.263 21 M C 1.525 177.993 176.300 0.281 0.000 1.063 21 M CA 2.109 57.625 55.300 0.360 0.000 1.110 21 M CB -0.215 32.459 32.600 0.123 0.000 1.374 21 M HN -0.063 8.217 8.290 0.159 0.106 0.411 22 I N -2.040 118.616 120.570 0.145 0.000 2.335 22 I HA -0.404 3.833 4.170 0.113 0.000 0.251 22 I C 1.111 177.302 176.117 0.123 0.000 1.129 22 I CA 3.290 64.652 61.300 0.103 0.000 1.402 22 I CB -0.374 37.646 38.000 0.033 0.000 1.069 22 I HN -0.446 7.728 8.210 0.105 0.099 0.424 23 G N -2.195 106.648 108.800 0.072 0.000 2.421 23 G HA2 -0.199 3.802 3.960 0.068 0.000 0.217 23 G HA3 -0.199 3.703 3.960 -0.097 0.000 0.217 23 G C 1.001 175.922 174.900 0.035 0.000 1.143 23 G CA 1.984 47.093 45.100 0.015 0.000 0.784 23 G HN -0.542 7.652 8.290 0.062 0.132 0.541 24 Y N 2.791 123.140 120.300 0.081 0.000 2.163 24 Y HA -0.409 4.175 4.550 0.057 0.000 0.288 24 Y C 1.899 177.842 175.900 0.072 0.000 1.136 24 Y CA 3.325 61.462 58.100 0.063 0.000 1.147 24 Y CB -0.405 38.076 38.460 0.036 0.000 0.987 24 Y HN -0.682 7.596 8.280 0.220 0.135 0.509 25 A N -0.270 122.703 122.820 0.256 0.000 1.883 25 A HA -0.372 4.029 4.320 0.135 0.000 0.217 25 A C 1.302 178.990 177.584 0.174 0.000 1.186 25 A CA 3.230 55.373 52.037 0.178 0.000 0.624 25 A CB -0.884 18.214 19.000 0.164 0.000 0.822 25 A HN -0.121 8.195 8.150 0.276 0.000 0.444 26 W N -0.630 120.685 121.300 0.025 0.000 2.358 26 W HA -0.449 4.214 4.660 0.005 0.000 0.303 26 W C 1.668 178.186 176.519 -0.003 0.000 1.208 26 W CA 3.144 60.491 57.345 0.003 0.000 1.274 26 W CB 0.380 29.833 29.460 -0.012 0.000 1.138 26 W HN -0.399 7.996 8.180 0.359 0.000 0.515 27 A N -0.849 122.030 122.820 0.099 0.000 1.873 27 A HA -0.369 3.910 4.320 -0.068 0.000 0.215 27 A C 2.093 179.639 177.584 -0.064 0.000 1.186 27 A CA 2.961 54.990 52.037 -0.014 0.000 0.616 27 A CB -0.844 18.169 19.000 0.023 0.000 0.823 27 A HN 0.225 8.395 8.150 0.213 0.107 0.442 28 M N -0.517 119.082 119.600 -0.000 0.000 2.099 28 M HA -0.346 4.129 4.480 -0.008 0.000 0.262 28 M C 2.042 178.302 176.300 -0.066 0.000 1.067 28 M CA 3.716 59.012 55.300 -0.007 0.000 1.124 28 M CB 0.381 33.008 32.600 0.045 0.000 1.353 28 M HN 0.397 8.602 8.290 0.063 0.122 0.410 29 V N -0.024 119.838 119.914 -0.086 0.000 2.295 29 V HA -0.570 3.498 4.120 -0.088 0.000 0.246 29 V C 1.777 177.723 176.094 -0.246 0.000 1.049 29 V CA 4.728 66.949 62.300 -0.133 0.000 1.024 29 V CB -0.223 31.534 31.823 -0.109 0.000 0.648 29 V HN 0.785 8.820 8.190 -0.041 0.130 0.447 30 V N -0.254 119.404 119.914 -0.427 0.000 2.332 30 V HA -0.540 3.233 4.120 -0.578 0.000 0.248 30 V C 2.279 178.197 176.094 -0.293 0.000 1.055 30 V CA 4.502 66.477 62.300 -0.541 0.000 1.038 30 V CB -0.248 31.074 31.823 -0.835 0.000 0.651 30 V HN 0.205 7.992 8.190 -0.457 0.129 0.450 31 V N 0.140 119.929 119.914 -0.208 0.000 2.323 31 V HA -0.491 3.554 4.120 -0.125 0.000 0.244 31 V C 1.765 177.798 176.094 -0.101 0.000 1.041 31 V CA 4.240 66.463 62.300 -0.128 0.000 1.025 31 V CB 0.032 31.803 31.823 -0.086 0.000 0.656 31 V HN -0.484 7.574 8.190 -0.210 0.006 0.451 32 I N 0.138 120.652 120.570 -0.093 0.000 2.142 32 I HA -0.451 3.688 4.170 -0.051 0.000 0.240 32 I C 2.633 178.707 176.117 -0.072 0.000 1.078 32 I CA 4.369 65.629 61.300 -0.067 0.000 1.343 32 I CB 0.065 38.033 38.000 -0.054 0.000 1.046 32 I HN 0.393 8.418 8.210 -0.102 0.124 0.405 33 V N -1.689 118.166 119.914 -0.099 0.000 2.323 33 V HA -0.414 3.666 4.120 -0.066 0.000 0.244 33 V C 2.194 178.231 176.094 -0.095 0.000 1.041 33 V CA 4.199 66.443 62.300 -0.093 0.000 1.025 33 V CB -0.177 31.576 31.823 -0.117 0.000 0.656 33 V HN 0.771 8.757 8.190 -0.125 0.129 0.451 34 G N -2.468 106.254 108.800 -0.130 0.000 2.404 34 G HA2 -0.194 3.707 3.960 -0.100 0.000 0.214 34 G HA3 -0.194 3.779 3.960 -0.145 -0.099 0.214 34 G C 0.106 174.956 174.900 -0.084 0.000 1.189 34 G CA 1.905 46.935 45.100 -0.116 0.000 0.789 34 G HN 0.175 8.239 8.290 -0.169 0.126 0.533 35 A N 1.603 124.372 122.820 -0.086 0.000 1.854 35 A HA -0.106 4.174 4.320 -0.066 0.000 0.214 35 A C 2.536 180.093 177.584 -0.046 0.000 1.192 35 A CA 3.117 55.115 52.037 -0.066 0.000 0.611 35 A CB -0.604 18.356 19.000 -0.067 0.000 0.832 35 A HN 0.269 8.211 8.150 -0.106 0.144 0.442 36 T N 2.167 116.694 114.554 -0.044 0.000 2.674 36 T HA -0.381 3.957 4.350 -0.019 0.000 0.265 36 T C 2.200 176.891 174.700 -0.016 0.000 1.039 36 T CA 5.068 67.152 62.100 -0.027 0.000 1.150 36 T CB -0.076 68.775 68.868 -0.028 0.000 0.864 36 T HN 0.064 8.057 8.240 -0.057 0.213 0.427 37 I N -0.457 120.097 120.570 -0.026 0.000 2.353 37 I HA -0.294 3.873 4.170 -0.005 0.000 0.248 37 I C 1.844 177.956 176.117 -0.008 0.000 1.119 37 I CA 3.226 64.516 61.300 -0.017 0.000 1.417 37 I CB -0.268 37.714 38.000 -0.030 0.000 1.078 37 I HN -0.358 7.715 8.210 -0.042 0.111 0.421 38 G N 0.113 108.899 108.800 -0.023 0.000 2.404 38 G HA2 -0.226 3.724 3.960 -0.018 0.000 0.215 38 G HA3 -0.226 3.899 3.960 -0.035 -0.186 0.215 38 G C 1.435 176.350 174.900 0.025 0.000 1.174 38 G CA 2.102 47.193 45.100 -0.016 0.000 0.780 38 G HN -0.246 7.894 8.290 -0.040 0.125 0.537 39 I N 1.831 122.410 120.570 0.014 0.000 2.208 39 I HA -0.444 3.743 4.170 0.027 0.000 0.245 39 I C 1.507 177.698 176.117 0.124 0.000 1.097 39 I CA 1.768 63.093 61.300 0.042 0.000 1.363 39 I CB -1.009 36.991 38.000 -0.000 0.000 1.051 39 I HN 0.314 8.374 8.210 -0.011 0.143 0.413 40 K N 0.235 120.684 120.400 0.081 0.000 2.032 40 K HA -0.308 4.068 4.320 0.094 0.000 0.209 40 K C 2.515 179.185 176.600 0.118 0.000 1.048 40 K CA 3.517 59.856 56.287 0.088 0.000 0.927 40 K CB -0.283 32.246 32.500 0.049 0.000 0.712 40 K HN -0.713 7.564 8.250 0.045 0.000 0.441 41 L N -2.750 118.538 121.223 0.108 0.000 2.129 41 L HA -0.393 4.013 4.340 0.109 0.000 0.212 41 L C 2.043 179.039 176.870 0.210 0.000 1.087 41 L CA 2.657 57.569 54.840 0.120 0.000 0.757 41 L CB -0.438 41.649 42.059 0.047 0.000 0.896 41 L HN -0.481 7.718 8.230 0.077 0.077 0.434 42 F N -0.381 119.617 119.950 0.080 0.000 2.134 42 F HA -0.347 4.289 4.527 0.181 0.000 0.299 42 F C 1.707 177.575 175.800 0.113 0.000 1.097 42 F CA 3.732 61.801 58.000 0.115 0.000 1.264 42 F CB -0.085 38.951 39.000 0.060 0.000 1.001 42 F HN -0.342 8.008 8.300 0.308 0.135 0.479 43 K N -1.371 119.121 120.400 0.153 0.000 2.062 43 K HA -0.357 3.932 4.320 -0.052 0.000 0.205 43 K C 2.324 178.912 176.600 -0.021 0.000 1.051 43 K CA 3.172 59.479 56.287 0.033 0.000 0.941 43 K CB -0.165 32.395 32.500 0.101 0.000 0.719 43 K HN -0.463 7.860 8.250 0.270 0.089 0.440 44 K N -0.156 120.268 120.400 0.039 0.000 2.031 44 K HA -0.219 4.103 4.320 0.003 0.000 0.205 44 K C 2.472 179.091 176.600 0.032 0.000 1.049 44 K CA 3.061 59.368 56.287 0.034 0.000 0.939 44 K CB 0.184 32.722 32.500 0.064 0.000 0.717 44 K HN -0.082 8.219 8.250 0.084 0.000 0.438 45 F N -0.186 119.718 119.950 -0.078 0.000 2.163 45 F HA -0.110 4.379 4.527 -0.064 0.000 0.297 45 F C 1.733 177.436 175.800 -0.162 0.000 1.094 45 F CA 3.661 61.607 58.000 -0.089 0.000 1.290 45 F CB 0.556 39.523 39.000 -0.054 0.000 1.017 45 F HN 0.895 9.173 8.300 0.212 0.149 0.483 46 T N 0.083 114.506 114.554 -0.219 0.000 2.812 46 T HA -0.345 3.745 4.350 -0.433 0.000 0.264 46 T C 1.028 175.522 174.700 -0.343 0.000 1.042 46 T CA 3.474 65.305 62.100 -0.449 0.000 1.140 46 T CB -0.083 68.194 68.868 -0.985 0.000 0.870 46 T HN 0.245 8.274 8.240 -0.118 0.140 0.445 47 S N -0.832 114.719 115.700 -0.249 0.000 2.371 47 S HA -0.164 4.212 4.470 -0.157 0.000 0.224 47 S C 1.247 175.759 174.600 -0.146 0.000 1.029 47 S CA 1.960 60.063 58.200 -0.161 0.000 0.978 47 S CB 0.160 63.302 63.200 -0.096 0.000 0.833 47 S HN -0.045 7.994 8.310 -0.225 0.137 0.466 48 K N -0.129 120.182 120.400 -0.148 0.000 2.062 48 K HA -0.118 4.142 4.320 -0.100 0.000 0.205 48 K C -0.881 175.599 176.600 -0.200 0.000 1.051 48 K CA 1.023 57.230 56.287 -0.134 0.000 0.941 48 K CB 1.354 33.799 32.500 -0.091 0.000 0.719 48 K HN -0.201 7.833 8.250 -0.139 0.133 0.440 49 A N 0.000 122.616 122.820 -0.339 0.000 0.000 49 A HA 0.000 4.131 4.320 -0.315 0.000 0.000 49 A CA 0.000 51.775 52.037 -0.437 0.000 0.000 49 A CB 0.000 18.891 19.000 -0.182 0.000 0.000 49 A HN 0.000 7.790 8.150 -0.381 0.131 0.000