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 1lgh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNPKDDYKIW LVINPSTWLP VIWIVATVVA IAVHAAVLAA PGFNWIALGA DATA SEQUENCE AKSAAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 N N 5.193 123.885 118.700 -0.014 0.000 2.508 2 N HA 0.315 nan 4.740 nan 0.000 0.285 2 N C -1.234 174.277 175.510 0.002 0.000 1.144 2 N CA -1.243 51.800 53.050 -0.012 0.000 0.978 2 N CB 0.423 38.892 38.487 -0.030 0.000 1.180 2 N HN 0.117 8.486 8.380 -0.019 0.000 0.484 3 P HA 0.090 nan 4.420 nan 0.000 0.249 3 P C 0.555 177.884 177.300 0.048 0.000 1.229 3 P CA 0.442 63.555 63.100 0.022 0.000 0.788 3 P CB 0.680 32.398 31.700 0.030 0.000 1.072 4 K N 0.892 121.322 120.400 0.050 0.000 2.020 4 K HA -0.279 nan 4.320 nan 0.000 0.212 4 K C 1.166 177.849 176.600 0.139 0.000 1.050 4 K CA 2.901 59.238 56.287 0.084 0.000 0.929 4 K CB -0.079 32.460 32.500 0.064 0.000 0.714 4 K HN -0.032 8.155 8.250 0.033 0.082 0.443 5 D N -2.736 117.702 120.400 0.065 0.000 2.413 5 D HA 0.167 nan 4.640 nan 0.000 0.237 5 D C 1.317 177.521 176.300 -0.161 0.000 1.171 5 D CA 0.571 54.559 54.000 -0.019 0.000 0.839 5 D CB -1.029 39.731 40.800 -0.066 0.000 0.950 5 D HN 0.125 8.390 8.370 0.029 0.123 0.499 6 D N 0.960 121.336 120.400 -0.039 0.000 2.149 6 D HA -0.159 nan 4.640 nan 0.000 0.201 6 D C 1.715 177.931 176.300 -0.141 0.000 0.972 6 D CA 2.916 56.864 54.000 -0.087 0.000 0.835 6 D CB -0.307 40.494 40.800 0.003 0.000 0.966 6 D HN -0.294 7.924 8.370 0.063 0.190 0.476 7 Y N -2.304 118.014 120.300 0.030 0.000 2.315 7 Y HA -0.327 nan 4.550 nan 0.000 0.288 7 Y C 1.323 177.249 175.900 0.044 0.000 1.154 7 Y CA 1.754 59.930 58.100 0.127 0.000 1.229 7 Y CB -1.260 37.298 38.460 0.164 0.000 0.980 7 Y HN -0.298 8.159 8.280 0.295 0.000 0.540 8 K N 0.032 119.849 120.400 -0.971 0.000 2.360 8 K HA -0.371 nan 4.320 nan 0.000 0.201 8 K C 2.420 178.782 176.600 -0.396 0.000 1.046 8 K CA 2.304 58.184 56.287 -0.679 0.000 0.940 8 K CB -0.653 31.479 32.500 -0.614 0.000 0.748 8 K HN -0.705 6.836 8.250 -1.115 0.040 0.465 9 I N 1.729 121.991 120.570 -0.514 0.000 2.335 9 I HA -0.392 nan 4.170 nan 0.000 0.251 9 I C -0.038 175.733 176.117 -0.577 0.000 1.129 9 I CA 2.342 63.266 61.300 -0.626 0.000 1.402 9 I CB -0.072 37.401 38.000 -0.879 0.000 1.069 9 I HN -0.092 7.752 8.210 -0.530 0.049 0.424 10 W N -2.641 118.639 121.300 -0.033 0.000 2.961 10 W HA -0.210 nan 4.660 nan 0.000 0.240 10 W C 0.761 177.289 176.519 0.015 0.000 1.305 10 W CA 1.558 58.909 57.345 0.011 0.000 1.465 10 W CB -0.349 29.141 29.460 0.049 0.000 1.135 10 W HN -0.407 7.402 8.180 -0.588 0.018 0.688 11 L N -2.045 119.234 121.223 0.093 0.000 2.477 11 L HA -0.053 nan 4.340 nan 0.000 0.220 11 L C 0.790 177.676 176.870 0.026 0.000 1.106 11 L CA 1.435 56.317 54.840 0.069 0.000 0.851 11 L CB 0.278 42.349 42.059 0.019 0.000 0.994 11 L HN -0.122 7.881 8.230 -0.032 0.208 0.462 12 V N -2.775 117.124 119.914 -0.025 0.000 2.581 12 V HA 0.021 nan 4.120 nan 0.000 0.240 12 V C 0.413 176.511 176.094 0.006 0.000 1.054 12 V CA 1.681 63.957 62.300 -0.041 0.000 1.076 12 V CB 1.465 33.219 31.823 -0.116 0.000 0.748 12 V HN -0.404 7.576 8.190 -0.071 0.167 0.474 13 I N -3.264 117.317 120.570 0.017 0.000 2.404 13 I HA 0.275 nan 4.170 nan 0.000 0.293 13 I C -1.696 174.633 176.117 0.354 0.000 0.992 13 I CA -1.205 60.177 61.300 0.138 0.000 1.149 13 I CB 2.063 40.031 38.000 -0.053 0.000 1.315 13 I HN -0.095 8.086 8.210 -0.048 0.000 0.446 14 N N 7.197 126.129 118.700 0.386 0.000 2.401 14 N HA 0.225 nan 4.740 nan 0.000 0.255 14 N C -0.294 175.394 175.510 0.298 0.000 1.110 14 N CA -3.471 49.759 53.050 0.299 0.000 0.949 14 N CB 0.984 39.575 38.487 0.174 0.000 1.110 14 N HN 0.378 9.010 8.380 0.419 0.000 0.490 15 P HA -0.088 nan 4.420 nan 0.000 0.221 15 P C 0.939 178.183 177.300 -0.092 0.000 1.145 15 P CA 1.962 65.054 63.100 -0.012 0.000 0.795 15 P CB 0.085 31.567 31.700 -0.363 0.000 0.775 16 S N -1.423 114.236 115.700 -0.067 0.000 2.423 16 S HA -0.139 nan 4.470 nan 0.000 0.231 16 S C 1.196 175.701 174.600 -0.158 0.000 1.014 16 S CA 2.881 61.016 58.200 -0.108 0.000 0.965 16 S CB -0.345 62.810 63.200 -0.075 0.000 0.785 16 S HN 0.246 8.501 8.310 -0.017 0.045 0.495 17 T N 2.600 117.041 114.554 -0.189 0.000 2.988 17 T HA 0.098 nan 4.350 nan 0.000 0.240 17 T C 1.414 175.808 174.700 -0.510 0.000 1.014 17 T CA 3.194 65.043 62.100 -0.419 0.000 1.155 17 T CB 0.348 68.836 68.868 -0.634 0.000 0.872 17 T HN -0.133 7.916 8.240 -0.097 0.133 0.440 18 W N -0.116 121.158 121.300 -0.043 0.000 2.658 18 W HA 0.013 nan 4.660 nan 0.000 0.263 18 W C 1.268 177.707 176.519 -0.133 0.000 1.274 18 W CA 1.474 58.794 57.345 -0.042 0.000 1.343 18 W CB 0.104 29.588 29.460 0.039 0.000 1.106 18 W HN -0.167 8.011 8.180 -0.002 0.000 0.615 19 L N 0.528 121.703 121.223 -0.081 0.000 2.046 19 L HA -0.241 nan 4.340 nan 0.000 0.208 19 L C -1.109 175.267 176.870 -0.824 0.000 1.077 19 L CA 4.590 59.162 54.840 -0.447 0.000 0.747 19 L CB -2.275 39.419 42.059 -0.608 0.000 0.896 19 L HN -0.500 7.572 8.230 -0.080 0.110 0.432 20 P HA -0.178 nan 4.420 nan 0.000 0.219 20 P C 1.444 178.695 177.300 -0.082 0.000 1.150 20 P CA 2.744 65.622 63.100 -0.369 0.000 0.814 20 P CB -0.715 30.890 31.700 -0.158 0.000 0.787 21 V N -2.234 117.654 119.914 -0.044 0.000 2.358 21 V HA -0.372 nan 4.120 nan 0.000 0.246 21 V C 1.911 178.092 176.094 0.145 0.000 1.047 21 V CA 4.206 66.565 62.300 0.099 0.000 1.035 21 V CB -0.680 31.270 31.823 0.213 0.000 0.658 21 V HN -0.542 7.579 8.190 -0.095 0.011 0.452 22 I N -2.499 118.132 120.570 0.102 0.000 2.614 22 I HA -0.257 nan 4.170 nan 0.000 0.258 22 I C 0.842 177.100 176.117 0.235 0.000 1.189 22 I CA 3.427 64.808 61.300 0.135 0.000 1.462 22 I CB -0.308 37.765 38.000 0.122 0.000 1.092 22 I HN -0.026 8.207 8.210 0.039 0.000 0.442 23 W N -0.214 121.144 121.300 0.096 0.000 2.443 23 W HA -0.143 nan 4.660 nan 0.000 0.296 23 W C 2.240 178.793 176.519 0.056 0.000 1.202 23 W CA 2.172 59.556 57.345 0.065 0.000 1.312 23 W CB -0.455 29.034 29.460 0.048 0.000 1.120 23 W HN -0.665 7.419 8.180 0.064 0.134 0.536 24 I N -0.168 120.577 120.570 0.292 0.000 2.179 24 I HA -0.571 nan 4.170 nan 0.000 0.242 24 I C 1.842 178.047 176.117 0.145 0.000 1.088 24 I CA 4.804 66.213 61.300 0.181 0.000 1.357 24 I CB -0.281 37.802 38.000 0.138 0.000 1.051 24 I HN 0.036 8.339 8.210 0.280 0.074 0.409 25 V N -0.729 119.273 119.914 0.147 0.000 2.332 25 V HA -0.503 nan 4.120 nan 0.000 0.248 25 V C 1.712 177.874 176.094 0.113 0.000 1.055 25 V CA 4.654 67.024 62.300 0.118 0.000 1.038 25 V CB -1.197 30.693 31.823 0.112 0.000 0.651 25 V HN 0.131 8.419 8.190 0.163 0.000 0.450 26 A N -2.408 120.497 122.820 0.140 0.000 1.972 26 A HA -0.327 nan 4.320 nan 0.000 0.219 26 A C 2.162 179.803 177.584 0.096 0.000 1.169 26 A CA 3.438 55.548 52.037 0.121 0.000 0.635 26 A CB -0.761 18.329 19.000 0.150 0.000 0.810 26 A HN -0.255 8.002 8.150 0.179 0.000 0.446 27 T N 2.209 116.822 114.554 0.098 0.000 2.812 27 T HA -0.246 nan 4.350 nan 0.000 0.264 27 T C 2.021 176.757 174.700 0.060 0.000 1.042 27 T CA 4.688 66.828 62.100 0.066 0.000 1.140 27 T CB -0.337 68.568 68.868 0.062 0.000 0.870 27 T HN -0.467 7.738 8.240 0.127 0.111 0.445 28 V N 1.984 121.939 119.914 0.069 0.000 2.343 28 V HA -0.327 nan 4.120 nan 0.000 0.247 28 V C 1.531 177.663 176.094 0.064 0.000 1.051 28 V CA 4.845 67.182 62.300 0.061 0.000 1.036 28 V CB -0.929 30.931 31.823 0.061 0.000 0.654 28 V HN -0.091 8.147 8.190 0.081 0.000 0.451 29 V N -0.655 119.300 119.914 0.068 0.000 2.287 29 V HA -0.484 nan 4.120 nan 0.000 0.248 29 V C 1.528 177.672 176.094 0.084 0.000 1.053 29 V CA 4.753 67.093 62.300 0.066 0.000 1.027 29 V CB -1.308 30.551 31.823 0.061 0.000 0.646 29 V HN -0.080 8.153 8.190 0.072 0.000 0.447 30 A N -0.748 122.129 122.820 0.095 0.000 1.940 30 A HA -0.345 nan 4.320 nan 0.000 0.219 30 A C 2.076 179.784 177.584 0.206 0.000 1.176 30 A CA 3.359 55.487 52.037 0.152 0.000 0.631 30 A CB -0.943 18.124 19.000 0.112 0.000 0.814 30 A HN -0.302 7.826 8.150 0.081 0.071 0.446 31 I N -1.504 119.127 120.570 0.102 0.000 2.252 31 I HA -0.544 nan 4.170 nan 0.000 0.245 31 I C 1.653 177.844 176.117 0.124 0.000 1.102 31 I CA 3.764 65.114 61.300 0.082 0.000 1.385 31 I CB -0.195 37.830 38.000 0.042 0.000 1.064 31 I HN -0.105 8.049 8.210 0.075 0.101 0.414 32 A N 0.338 123.217 122.820 0.098 0.000 1.877 32 A HA -0.290 nan 4.320 nan 0.000 0.216 32 A C 2.182 179.822 177.584 0.093 0.000 1.186 32 A CA 3.587 55.673 52.037 0.082 0.000 0.620 32 A CB -0.777 18.259 19.000 0.059 0.000 0.822 32 A HN 0.055 8.188 8.150 0.085 0.068 0.443 33 V N -1.477 118.497 119.914 0.100 0.000 2.343 33 V HA -0.512 nan 4.120 nan 0.000 0.247 33 V C 2.320 178.454 176.094 0.066 0.000 1.051 33 V CA 4.683 67.015 62.300 0.053 0.000 1.036 33 V CB -1.102 30.727 31.823 0.010 0.000 0.654 33 V HN 0.331 8.587 8.190 0.110 0.000 0.451 34 H N -0.721 118.393 119.070 0.074 0.000 2.353 34 H HA -0.313 nan 4.556 nan 0.000 0.300 34 H C 1.912 177.346 175.328 0.177 0.000 1.090 34 H CA 4.076 60.223 56.048 0.166 0.000 1.327 34 H CB -0.522 29.357 29.762 0.194 0.000 1.383 34 H HN -0.255 8.244 8.280 0.366 0.000 0.508 35 A N -1.380 121.571 122.820 0.219 0.000 1.902 35 A HA -0.320 nan 4.320 nan 0.000 0.217 35 A C 1.754 179.387 177.584 0.082 0.000 1.181 35 A CA 2.953 55.063 52.037 0.122 0.000 0.623 35 A CB -0.929 18.121 19.000 0.084 0.000 0.818 35 A HN -0.199 8.079 8.150 0.215 0.000 0.443 36 A N -2.388 120.474 122.820 0.070 0.000 1.908 36 A HA -0.288 nan 4.320 nan 0.000 0.218 36 A C 2.051 179.656 177.584 0.034 0.000 1.181 36 A CA 3.108 55.167 52.037 0.037 0.000 0.627 36 A CB -0.479 18.530 19.000 0.016 0.000 0.818 36 A HN -0.188 8.010 8.150 0.080 0.000 0.445 37 V N -3.397 116.545 119.914 0.046 0.000 2.548 37 V HA -0.251 nan 4.120 nan 0.000 0.249 37 V C 2.007 178.183 176.094 0.138 0.000 1.055 37 V CA 2.941 65.272 62.300 0.051 0.000 1.065 37 V CB -0.577 31.213 31.823 -0.054 0.000 0.681 37 V HN -0.591 7.635 8.190 0.060 0.000 0.462 38 L N -0.971 120.310 121.223 0.097 0.000 2.275 38 L HA -0.282 nan 4.340 nan 0.000 0.215 38 L C 1.010 177.863 176.870 -0.027 0.000 1.119 38 L CA 2.351 57.147 54.840 -0.073 0.000 0.790 38 L CB -0.345 41.603 42.059 -0.185 0.000 0.919 38 L HN -0.130 8.183 8.230 0.139 0.000 0.443 39 A N -4.147 118.682 122.820 0.015 0.000 2.178 39 A HA -0.009 nan 4.320 nan 0.000 0.211 39 A C -0.447 177.158 177.584 0.036 0.000 1.157 39 A CA 0.333 52.379 52.037 0.015 0.000 0.780 39 A CB 0.453 19.463 19.000 0.017 0.000 0.828 39 A HN -0.624 7.405 8.150 0.033 0.142 0.476 40 A N -0.081 122.781 122.820 0.070 0.000 2.309 40 A HA 0.285 nan 4.320 nan 0.000 0.290 40 A C -1.854 175.804 177.584 0.123 0.000 1.206 40 A CA -2.700 49.398 52.037 0.102 0.000 0.850 40 A CB -0.668 18.415 19.000 0.138 0.000 1.118 40 A HN -0.634 7.398 8.150 0.079 0.165 0.523 41 P HA -0.394 nan 4.420 nan 0.000 0.227 41 P C 1.596 178.927 177.300 0.052 0.000 0.791 41 P CA 2.930 66.062 63.100 0.054 0.000 1.075 41 P CB -0.048 31.678 31.700 0.044 0.000 0.728 42 G N -5.835 102.990 108.800 0.041 0.000 2.956 42 G HA2 -0.075 nan 3.960 nan 0.000 0.207 42 G HA3 -0.075 nan 3.960 nan 0.000 0.207 42 G C -0.030 174.816 174.900 -0.091 0.000 1.162 42 G CA 0.340 45.415 45.100 -0.041 0.000 0.796 42 G HN 0.245 8.569 8.290 0.057 0.000 0.527 43 F N -0.260 119.718 119.950 0.047 0.000 2.678 43 F HA 0.131 nan 4.527 nan 0.000 0.305 43 F C -0.891 174.982 175.800 0.122 0.000 1.090 43 F CA -0.872 57.186 58.000 0.098 0.000 1.272 43 F CB 1.398 40.461 39.000 0.106 0.000 1.060 43 F HN -0.351 7.886 8.300 0.232 0.202 0.576 44 N N 2.577 121.374 118.700 0.162 0.000 2.466 44 N HA -0.127 nan 4.740 nan 0.000 0.263 44 N C 0.822 176.289 175.510 -0.072 0.000 1.178 44 N CA -0.503 52.508 53.050 -0.064 0.000 0.983 44 N CB -0.200 38.204 38.487 -0.138 0.000 1.331 44 N HN -0.827 7.617 8.380 0.107 0.000 0.500 45 W N 3.523 124.890 121.300 0.112 0.000 2.364 45 W HA -0.313 nan 4.660 nan 0.000 0.281 45 W C 0.432 176.982 176.519 0.052 0.000 1.219 45 W CA 3.125 60.517 57.345 0.078 0.000 1.220 45 W CB -0.597 28.922 29.460 0.098 0.000 1.127 45 W HN -0.116 8.236 8.180 0.286 0.000 0.556 46 I N 0.007 120.208 120.570 -0.615 0.000 2.233 46 I HA -0.471 nan 4.170 nan 0.000 0.243 46 I C 1.554 177.579 176.117 -0.153 0.000 1.093 46 I CA 2.868 63.967 61.300 -0.335 0.000 1.380 46 I CB -0.793 36.940 38.000 -0.445 0.000 1.067 46 I HN -0.590 6.922 8.210 -1.104 0.036 0.413 47 A N 0.615 123.334 122.820 -0.168 0.000 1.898 47 A HA -0.211 nan 4.320 nan 0.000 0.216 47 A C 2.059 179.615 177.584 -0.045 0.000 1.181 47 A CA 2.998 54.980 52.037 -0.091 0.000 0.620 47 A CB -0.881 18.065 19.000 -0.091 0.000 0.819 47 A HN -0.639 7.361 8.150 -0.249 0.000 0.442 48 L N -2.102 119.103 121.223 -0.030 0.000 2.043 48 L HA -0.341 nan 4.340 nan 0.000 0.212 48 L C 2.474 179.355 176.870 0.018 0.000 1.075 48 L CA 2.307 57.148 54.840 0.002 0.000 0.752 48 L CB -0.919 41.157 42.059 0.029 0.000 0.891 48 L HN 0.125 8.327 8.230 -0.047 0.000 0.432 49 G N -2.820 106.002 108.800 0.035 0.000 2.408 49 G HA2 -0.316 nan 3.960 nan 0.000 0.217 49 G HA3 -0.316 nan 3.960 nan 0.000 0.217 49 G C 0.674 175.588 174.900 0.022 0.000 1.150 49 G CA 1.817 46.945 45.100 0.046 0.000 0.776 49 G HN -0.306 7.999 8.290 0.036 0.006 0.542 50 A N 1.624 124.446 122.820 0.004 0.000 1.930 50 A HA -0.179 nan 4.320 nan 0.000 0.217 50 A C 1.779 179.362 177.584 -0.002 0.000 1.175 50 A CA 2.669 54.705 52.037 -0.002 0.000 0.627 50 A CB -0.698 18.293 19.000 -0.016 0.000 0.815 50 A HN -0.322 7.737 8.150 -0.006 0.087 0.443 51 A N -1.130 121.687 122.820 -0.005 0.000 1.858 51 A HA -0.337 nan 4.320 nan 0.000 0.216 51 A C 1.692 179.276 177.584 -0.001 0.000 1.190 51 A CA 3.148 55.182 52.037 -0.005 0.000 0.617 51 A CB -0.847 18.148 19.000 -0.009 0.000 0.827 51 A HN 0.188 8.333 8.150 -0.008 0.000 0.443 52 K N -1.777 118.626 120.400 0.004 0.000 2.113 52 K HA -0.395 nan 4.320 nan 0.000 0.208 52 K C 2.328 178.932 176.600 0.007 0.000 1.047 52 K CA 3.248 59.539 56.287 0.007 0.000 0.928 52 K CB -0.245 32.263 32.500 0.014 0.000 0.716 52 K HN -0.010 8.244 8.250 0.006 0.000 0.446 53 S N -0.671 115.034 115.700 0.008 0.000 2.387 53 S HA -0.179 nan 4.470 nan 0.000 0.226 53 S C 1.646 176.249 174.600 0.004 0.000 1.026 53 S CA 2.322 60.526 58.200 0.008 0.000 0.972 53 S CB 0.078 63.283 63.200 0.010 0.000 0.814 53 S HN -0.638 7.571 8.310 0.009 0.106 0.477 54 A N 0.560 123.381 122.820 0.002 0.000 1.969 54 A HA -0.056 nan 4.320 nan 0.000 0.218 54 A C 1.133 178.717 177.584 -0.001 0.000 1.169 54 A CA 2.251 54.288 52.037 -0.000 0.000 0.635 54 A CB -0.094 18.904 19.000 -0.003 0.000 0.810 54 A HN -0.333 7.734 8.150 0.001 0.084 0.445 55 A N -1.783 121.036 122.820 -0.000 0.000 2.066 55 A HA -0.195 nan 4.320 nan 0.000 0.218 55 A C 0.194 177.778 177.584 0.000 0.000 1.157 55 A CA 1.405 53.442 52.037 -0.001 0.000 0.670 55 A CB 0.271 19.270 19.000 -0.002 0.000 0.804 55 A HN 0.079 8.212 8.150 -0.000 0.018 0.453 56 K N 0.000 120.401 120.400 0.002 0.000 0.000 56 K HA 0.000 nan 4.320 nan 0.000 0.000 56 K CA 0.000 56.288 56.287 0.002 0.000 0.000 56 K CB 0.000 32.502 32.500 0.004 0.000 0.000 56 K HN 0.000 8.108 8.250 0.002 0.143 0.000