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 3alr_1_D DATA FIRST_RESID 90 DATA SEQUENCE KFCSFCKHNG ETEAVYTSHY LKNRDGDVMC PYLRQYKCPL CGATGAKAHT DATA SEQUENCE KRFCP 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 90 K HA 0.000 nan 4.320 nan 0.000 0.191 90 K C 0.000 176.623 176.600 0.038 0.000 0.988 90 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 90 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 91 F N 2.479 122.514 119.950 0.140 0.000 2.589 91 F HA 0.237 4.764 4.527 -0.000 0.000 0.352 91 F C 0.615 176.466 175.800 0.086 0.000 1.168 91 F CA -1.558 56.524 58.000 0.137 0.000 1.353 91 F CB 0.108 39.224 39.000 0.192 0.000 1.116 91 F HN 0.311 nan 8.300 nan 0.000 0.608 92 C N 4.127 123.591 119.300 0.274 0.000 2.619 92 C HA 0.173 4.633 4.460 -0.000 0.000 0.389 92 C C 1.699 176.901 174.990 0.353 0.000 1.314 92 C CA 0.114 59.260 59.018 0.214 0.000 1.678 92 C CB -1.393 26.397 27.740 0.084 0.000 2.398 92 C HN 0.990 nan 8.230 nan 0.000 0.582 93 S N 4.054 119.921 115.700 0.279 0.000 2.399 93 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 93 S C 1.329 176.086 174.600 0.261 0.000 1.022 93 S CA 1.440 59.815 58.200 0.293 0.000 0.983 93 S CB -0.343 62.958 63.200 0.168 0.000 0.803 93 S HN 0.923 nan 8.310 nan 0.000 0.480 94 F N 1.771 121.809 119.950 0.147 0.000 2.075 94 F HA -0.190 4.337 4.527 0.000 0.000 0.297 94 F C 2.460 178.341 175.800 0.135 0.000 1.113 94 F CA 1.151 59.233 58.000 0.138 0.000 1.218 94 F CB -0.707 38.373 39.000 0.134 0.000 0.984 94 F HN 0.188 nan 8.300 nan 0.000 0.472 95 C N 0.477 119.951 119.300 0.290 0.000 2.429 95 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 95 C C 2.675 177.667 174.990 0.003 0.000 1.262 95 C CA 1.324 60.430 59.018 0.148 0.000 1.733 95 C CB -1.006 26.944 27.740 0.350 0.000 2.010 95 C HN 0.442 nan 8.230 nan 0.000 0.483 96 K N 1.038 121.401 120.400 -0.062 0.000 2.009 96 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 96 K C 1.910 178.360 176.600 -0.250 0.000 1.049 96 K CA 1.984 58.012 56.287 -0.431 0.000 0.929 96 K CB -0.867 31.235 32.500 -0.664 0.000 0.714 96 K HN 0.646 nan 8.250 nan 0.000 0.440 97 H N 0.149 119.096 119.070 -0.206 0.000 2.389 97 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 97 H C 1.146 176.338 175.328 -0.226 0.000 1.081 97 H CA 1.894 57.828 56.048 -0.190 0.000 1.345 97 H CB -0.133 29.540 29.762 -0.148 0.000 1.393 97 H HN 0.283 nan 8.280 nan 0.000 0.520 98 N N -0.052 118.418 118.700 -0.382 0.000 2.571 98 N HA 0.001 4.741 4.740 -0.000 0.000 0.189 98 N C 0.910 176.245 175.510 -0.290 0.000 1.154 98 N CA 1.065 53.874 53.050 -0.402 0.000 0.907 98 N CB 0.107 38.327 38.487 -0.446 0.000 0.977 98 N HN 0.629 nan 8.380 nan 0.000 0.449 99 G N 0.442 109.099 108.800 -0.238 0.000 2.132 99 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.228 99 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.228 99 G C -0.127 174.726 174.900 -0.079 0.000 1.000 99 G CA -0.267 44.740 45.100 -0.155 0.000 0.693 99 G HN 0.220 nan 8.290 nan 0.000 0.515 100 E N 1.053 121.224 120.200 -0.049 0.000 2.409 100 E HA 0.353 4.703 4.350 -0.000 0.000 0.257 100 E C 1.429 178.091 176.600 0.104 0.000 1.150 100 E CA 0.539 56.939 56.400 -0.000 0.000 0.942 100 E CB 0.298 29.997 29.700 -0.001 0.000 0.979 100 E HN 0.625 nan 8.360 nan 0.000 0.447 101 T N -2.101 112.460 114.554 0.011 0.000 2.802 101 T HA -0.013 4.337 4.350 -0.000 0.000 0.305 101 T C 1.160 175.667 174.700 -0.322 0.000 1.053 101 T CA -0.435 61.626 62.100 -0.065 0.000 1.058 101 T CB 0.985 69.803 68.868 -0.082 0.000 0.988 101 T HN 0.486 nan 8.240 nan 0.000 0.539 102 E N 0.667 120.548 120.200 -0.531 0.000 2.118 102 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 102 E C 2.379 178.577 176.600 -0.669 0.000 0.992 102 E CA 1.235 56.986 56.400 -1.083 0.000 0.804 102 E CB -0.529 28.849 29.700 -0.537 0.000 0.741 102 E HN 0.834 nan 8.360 nan 0.000 0.458 103 A N 0.475 123.101 122.820 -0.322 0.000 1.940 103 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 103 A C 2.387 179.903 177.584 -0.112 0.000 1.176 103 A CA 1.551 53.486 52.037 -0.170 0.000 0.631 103 A CB -0.513 18.433 19.000 -0.090 0.000 0.814 103 A HN 0.209 nan 8.150 nan 0.000 0.446 104 V N -0.850 119.009 119.914 -0.092 0.000 2.346 104 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 104 V C 2.453 178.611 176.094 0.106 0.000 1.037 104 V CA 1.771 64.123 62.300 0.087 0.000 1.029 104 V CB -1.135 30.775 31.823 0.146 0.000 0.663 104 V HN 0.863 nan 8.190 nan 0.000 0.454 105 Y N 0.925 121.243 120.300 0.029 0.000 2.516 105 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 105 Y C 2.170 178.023 175.900 -0.077 0.000 1.131 105 Y CA 1.015 59.093 58.100 -0.035 0.000 1.281 105 Y CB -0.962 37.496 38.460 -0.003 0.000 1.013 105 Y HN 0.293 nan 8.280 nan 0.000 0.554 106 T N -2.423 112.077 114.554 -0.090 0.000 3.122 106 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 106 T C 1.417 176.068 174.700 -0.081 0.000 1.067 106 T CA 0.247 62.338 62.100 -0.015 0.000 0.966 106 T CB -0.334 68.512 68.868 -0.037 0.000 1.002 106 T HN 0.452 nan 8.240 nan 0.000 0.542 107 S N 1.161 116.813 115.700 -0.079 0.000 2.558 107 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 107 S C 0.583 175.202 174.600 0.032 0.000 0.975 107 S CA -0.513 57.695 58.200 0.013 0.000 0.912 107 S CB -0.555 62.734 63.200 0.148 0.000 0.776 107 S HN 0.887 nan 8.310 nan 0.000 0.526 108 H N -2.041 116.975 119.070 -0.090 0.000 3.037 108 H HA 0.368 4.924 4.556 0.000 0.000 0.336 108 H C -1.761 173.485 175.328 -0.137 0.000 1.323 108 H CA -1.135 54.810 56.048 -0.172 0.000 1.159 108 H CB -0.083 29.661 29.762 -0.030 0.000 1.882 108 H HN 0.181 nan 8.280 nan 0.000 0.535 109 Y N 0.845 121.225 120.300 0.134 0.000 2.304 109 Y HA 0.111 4.661 4.550 -0.000 0.000 0.327 109 Y C 2.064 178.064 175.900 0.167 0.000 1.209 109 Y CA -0.772 57.373 58.100 0.076 0.000 1.299 109 Y CB 1.663 40.145 38.460 0.038 0.000 1.249 109 Y HN 0.514 nan 8.280 nan 0.000 0.519 110 L N 1.336 122.726 121.223 0.279 0.000 2.012 110 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 110 L C 0.034 176.992 176.870 0.146 0.000 1.073 110 L CA 1.925 56.896 54.840 0.218 0.000 0.748 110 L CB -0.069 42.063 42.059 0.122 0.000 0.891 110 L HN 0.620 nan 8.230 nan 0.000 0.431 111 K N -0.168 120.302 120.400 0.117 0.000 2.426 111 K HA 0.258 4.578 4.320 -0.000 0.000 0.251 111 K C -0.936 175.719 176.600 0.092 0.000 0.941 111 K CA -0.836 55.492 56.287 0.068 0.000 0.808 111 K CB 1.495 33.995 32.500 0.001 0.000 1.265 111 K HN 0.090 nan 8.250 nan 0.000 0.432 112 N N 0.468 119.217 118.700 0.082 0.000 2.379 112 N HA 0.052 4.792 4.740 -0.000 0.000 0.260 112 N C 0.580 176.099 175.510 0.015 0.000 1.254 112 N CA -0.490 52.609 53.050 0.083 0.000 0.958 112 N CB 0.424 38.961 38.487 0.082 0.000 1.208 112 N HN 0.580 nan 8.380 nan 0.000 0.532 113 R N -1.656 118.842 120.500 -0.003 0.000 2.285 113 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 113 R C -0.372 175.915 176.300 -0.021 0.000 1.068 113 R CA 1.060 57.140 56.100 -0.034 0.000 1.004 113 R CB -0.320 29.955 30.300 -0.042 0.000 0.873 113 R HN 0.440 nan 8.270 nan 0.000 0.467 114 D N 0.293 120.689 120.400 -0.005 0.000 2.328 114 D HA 0.114 4.754 4.640 -0.000 0.000 0.226 114 D C 1.017 177.314 176.300 -0.005 0.000 1.066 114 D CA 0.922 54.919 54.000 -0.004 0.000 0.861 114 D CB 0.721 41.523 40.800 0.003 0.000 0.912 114 D HN 0.519 nan 8.370 nan 0.000 0.521 115 G N 1.001 109.796 108.800 -0.009 0.000 2.179 115 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 115 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 115 G C -0.100 174.799 174.900 -0.001 0.000 0.977 115 G CA -0.137 44.956 45.100 -0.012 0.000 0.641 115 G HN 0.232 nan 8.290 nan 0.000 0.533 116 D N 0.281 120.686 120.400 0.007 0.000 2.302 116 D HA 0.447 5.087 4.640 -0.000 0.000 0.248 116 D C 0.762 177.070 176.300 0.013 0.000 1.094 116 D CA -0.232 53.774 54.000 0.010 0.000 0.897 116 D CB 1.836 42.641 40.800 0.010 0.000 1.200 116 D HN 0.090 nan 8.370 nan 0.000 0.429 117 V N 3.712 123.629 119.914 0.004 0.000 2.470 117 V HA -0.001 4.119 4.120 -0.000 0.000 0.276 117 V C 1.331 177.424 176.094 -0.002 0.000 1.040 117 V CA 0.132 62.431 62.300 -0.001 0.000 1.008 117 V CB 0.994 32.800 31.823 -0.028 0.000 0.990 117 V HN 0.489 nan 8.190 nan 0.000 0.477 118 M N 2.622 122.239 119.600 0.027 0.000 2.491 118 M HA 0.112 4.592 4.480 -0.000 0.000 0.259 118 M C 1.131 177.403 176.300 -0.046 0.000 1.163 118 M CA 0.223 55.531 55.300 0.015 0.000 1.109 118 M CB -0.172 32.473 32.600 0.075 0.000 1.353 118 M HN 0.673 nan 8.290 nan 0.000 0.500 119 C N 6.035 125.343 119.300 0.013 0.000 2.517 119 C HA 0.038 4.498 4.460 -0.000 0.000 0.403 119 C C -0.493 174.384 174.990 -0.189 0.000 1.467 119 C CA -0.858 58.113 59.018 -0.077 0.000 1.542 119 C CB -0.005 27.835 27.740 0.165 0.000 2.482 119 C HN 0.293 nan 8.230 nan 0.000 0.610 120 P HA -0.059 nan 4.420 nan 0.000 0.225 120 P C 0.647 177.706 177.300 -0.402 0.000 1.156 120 P CA 1.539 64.408 63.100 -0.385 0.000 0.787 120 P CB 0.009 31.402 31.700 -0.510 0.000 0.802 121 Y N -0.283 120.019 120.300 0.004 0.000 2.231 121 Y HA -0.020 4.530 4.550 0.000 0.000 0.294 121 Y C 2.513 178.396 175.900 -0.029 0.000 1.120 121 Y CA 0.312 58.480 58.100 0.113 0.000 1.141 121 Y CB -1.287 37.382 38.460 0.348 0.000 1.022 121 Y HN -0.183 nan 8.280 nan 0.000 0.523 122 L N 0.922 122.009 121.223 -0.227 0.000 2.083 122 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 122 L C 2.049 178.804 176.870 -0.191 0.000 1.083 122 L CA 1.616 56.085 54.840 -0.619 0.000 0.752 122 L CB -0.538 40.990 42.059 -0.885 0.000 0.899 122 L HN 0.057 nan 8.230 nan 0.000 0.433 123 R N -0.989 119.434 120.500 -0.128 0.000 2.200 123 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 123 R C 1.897 178.175 176.300 -0.037 0.000 1.127 123 R CA 1.075 57.128 56.100 -0.078 0.000 0.989 123 R CB -0.201 30.046 30.300 -0.090 0.000 0.869 123 R HN 0.470 nan 8.270 nan 0.000 0.459 124 Q N -0.760 119.039 119.800 -0.002 0.000 2.424 124 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 124 Q C -0.139 175.914 176.000 0.087 0.000 0.933 124 Q CA 0.430 56.254 55.803 0.034 0.000 0.929 124 Q CB 0.009 28.781 28.738 0.056 0.000 1.037 124 Q HN 0.315 nan 8.270 nan 0.000 0.511 125 Y N 1.789 122.069 120.300 -0.033 0.000 2.359 125 Y HA 0.093 4.643 4.550 0.000 0.000 0.330 125 Y C -0.123 175.745 175.900 -0.054 0.000 1.143 125 Y CA -0.001 58.091 58.100 -0.014 0.000 1.318 125 Y CB 0.548 38.995 38.460 -0.021 0.000 1.234 125 Y HN -0.260 nan 8.280 nan 0.000 0.522 126 K N 5.788 125.854 120.400 -0.558 0.000 2.235 126 K HA 0.294 4.614 4.320 -0.000 0.000 0.266 126 K C -0.947 175.261 176.600 -0.652 0.000 0.980 126 K CA -0.816 55.206 56.287 -0.443 0.000 0.849 126 K CB 1.216 33.538 32.500 -0.297 0.000 1.098 126 K HN 0.738 nan 8.250 nan 0.000 0.445 127 C N 5.716 124.826 119.300 -0.318 0.000 2.633 127 C HA 0.119 4.579 4.460 -0.000 0.000 0.415 127 C C -0.711 174.210 174.990 -0.115 0.000 1.393 127 C CA -1.542 57.399 59.018 -0.128 0.000 1.700 127 C CB -0.168 27.532 27.740 -0.068 0.000 2.541 127 C HN 0.724 nan 8.230 nan 0.000 0.603 128 P HA -0.061 nan 4.420 nan 0.000 0.229 128 P C 1.347 178.655 177.300 0.014 0.000 1.160 128 P CA 1.334 64.415 63.100 -0.031 0.000 0.777 128 P CB 0.073 31.777 31.700 0.006 0.000 0.814 129 L N -0.256 121.000 121.223 0.056 0.000 2.102 129 L HA -0.023 4.317 4.340 -0.000 0.000 0.202 129 L C 2.682 179.587 176.870 0.058 0.000 1.076 129 L CA 1.782 56.661 54.840 0.064 0.000 0.761 129 L CB -0.830 41.283 42.059 0.091 0.000 0.921 129 L HN 0.139 nan 8.230 nan 0.000 0.444 130 C N -3.107 116.240 119.300 0.078 0.000 3.364 130 C HA 0.589 5.049 4.460 -0.000 0.000 0.340 130 C C 1.635 176.638 174.990 0.023 0.000 1.336 130 C CA -0.040 59.018 59.018 0.067 0.000 1.778 130 C CB 0.179 27.996 27.740 0.129 0.000 2.398 130 C HN 0.685 nan 8.230 nan 0.000 0.667 131 G N 1.358 110.147 108.800 -0.017 0.000 2.159 131 G HA2 0.093 4.053 3.960 -0.000 0.000 0.256 131 G HA3 0.093 4.053 3.960 -0.000 0.000 0.256 131 G C 0.311 175.160 174.900 -0.085 0.000 0.977 131 G CA 0.365 45.428 45.100 -0.061 0.000 0.652 131 G HN 1.621 nan 8.290 nan 0.000 0.531 132 A N -0.543 122.214 122.820 -0.104 0.000 2.498 132 A HA 0.691 5.011 4.320 -0.000 0.000 0.239 132 A C 0.697 178.168 177.584 -0.188 0.000 1.068 132 A CA 1.814 53.767 52.037 -0.140 0.000 0.766 132 A CB 0.599 19.486 19.000 -0.187 0.000 1.003 132 A HN 1.434 nan 8.150 nan 0.000 0.497 133 T N 0.129 114.614 114.554 -0.116 0.000 2.665 133 T HA 0.634 4.984 4.350 -0.000 0.000 0.303 133 T C 0.665 175.328 174.700 -0.061 0.000 1.334 133 T CA 1.096 63.141 62.100 -0.093 0.000 1.011 133 T CB 0.462 69.280 68.868 -0.083 0.000 1.573 133 T HN 2.633 nan 8.240 nan 0.000 0.492 134 G N 1.182 109.952 108.800 -0.051 0.000 2.596 134 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.295 134 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.295 134 G C 1.310 176.186 174.900 -0.040 0.000 1.240 134 G CA 0.961 46.035 45.100 -0.044 0.000 0.985 134 G HN 1.715 nan 8.290 nan 0.000 0.555 135 A N -0.562 122.241 122.820 -0.028 0.000 2.125 135 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 135 A C 2.050 179.633 177.584 -0.002 0.000 1.156 135 A CA 2.337 54.365 52.037 -0.016 0.000 0.671 135 A CB -0.277 18.717 19.000 -0.009 0.000 0.794 135 A HN 0.609 nan 8.150 nan 0.000 0.459 136 K N -0.241 120.159 120.400 -0.001 0.000 2.372 136 K HA 0.386 4.706 4.320 -0.000 0.000 0.200 136 K C 0.524 177.127 176.600 0.006 0.000 1.022 136 K CA 0.168 56.474 56.287 0.031 0.000 1.125 136 K CB 0.306 32.829 32.500 0.038 0.000 0.855 136 K HN 0.419 nan 8.250 nan 0.000 0.524 137 A N 2.661 125.450 122.820 -0.052 0.000 2.466 137 A HA 0.092 4.412 4.320 -0.000 0.000 0.238 137 A C -0.038 177.505 177.584 -0.069 0.000 1.074 137 A CA 0.259 52.221 52.037 -0.125 0.000 0.774 137 A CB -0.038 18.922 19.000 -0.067 0.000 1.015 137 A HN 0.488 nan 8.150 nan 0.000 0.498 138 H N -0.885 118.259 119.070 0.122 0.000 3.060 138 H HA 0.490 5.046 4.556 -0.000 0.000 0.330 138 H C -0.612 174.860 175.328 0.241 0.000 1.305 138 H CA -0.234 55.893 56.048 0.132 0.000 1.209 138 H CB 0.222 30.071 29.762 0.145 0.000 1.913 138 H HN 0.755 nan 8.280 nan 0.000 0.534 139 T N -1.417 113.362 114.554 0.374 0.000 2.828 139 T HA 0.112 4.462 4.350 -0.000 0.000 0.290 139 T C 1.427 176.374 174.700 0.412 0.000 1.019 139 T CA -0.258 62.037 62.100 0.325 0.000 1.031 139 T CB 1.619 70.615 68.868 0.215 0.000 1.001 139 T HN 0.790 nan 8.240 nan 0.000 0.531 140 K N 1.110 121.700 120.400 0.316 0.000 2.147 140 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 140 K C 2.305 178.952 176.600 0.078 0.000 1.049 140 K CA 0.802 57.227 56.287 0.230 0.000 0.936 140 K CB -0.226 32.378 32.500 0.174 0.000 0.722 140 K HN 0.590 nan 8.250 nan 0.000 0.446 141 R N 0.379 120.865 120.500 -0.023 0.000 2.103 141 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 141 R C 0.793 176.834 176.300 -0.432 0.000 1.142 141 R CA 1.762 57.686 56.100 -0.293 0.000 0.960 141 R CB -0.199 29.801 30.300 -0.501 0.000 0.858 141 R HN 0.319 nan 8.270 nan 0.000 0.439 142 F N -0.730 119.224 119.950 0.006 0.000 2.668 142 F HA 0.180 4.707 4.527 -0.000 0.000 0.297 142 F C 0.553 176.183 175.800 -0.284 0.000 1.124 142 F CA -0.824 57.130 58.000 -0.077 0.000 1.353 142 F CB 0.267 39.250 39.000 -0.029 0.000 0.992 142 F HN 0.031 nan 8.300 nan 0.000 0.524 143 C N 2.600 121.813 119.300 -0.145 0.000 2.593 143 C HA 0.403 4.863 4.460 -0.000 0.000 0.409 143 C C -1.142 173.730 174.990 -0.196 0.000 1.304 143 C CA -1.644 57.172 59.018 -0.336 0.000 2.007 143 C CB -0.257 27.500 27.740 0.028 0.000 2.614 143 C HN 0.260 nan 8.230 nan 0.000 0.585 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 144 P CB 0.000 31.679 31.700 -0.035 0.000 0.726