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 1smm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP ACGVGKDQFE DATA SEQUENCE EVEE 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 M HA 0.000 4.531 4.480 0.086 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.351 55.300 0.084 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 K N 1.521 122.014 120.400 0.154 0.000 2.087 2 K HA 0.216 4.560 4.320 0.040 0.000 0.255 2 K C -0.281 176.436 176.600 0.194 0.000 0.988 2 K CA -0.909 55.446 56.287 0.113 0.000 0.915 2 K CB 1.325 33.858 32.500 0.055 0.000 1.043 2 K HN 0.104 8.476 8.250 0.203 0.000 0.457 3 K N -0.648 119.786 120.400 0.057 0.000 2.098 3 K HA 0.458 5.022 4.320 0.186 -0.132 0.257 3 K C -0.326 176.293 176.600 0.031 0.000 0.999 3 K CA -0.394 55.951 56.287 0.098 0.000 0.924 3 K CB 1.714 34.203 32.500 -0.018 0.000 1.028 3 K HN 0.373 8.610 8.250 -0.022 0.000 0.466 4 Y N -1.225 119.100 120.300 0.041 0.000 2.477 4 Y HA 0.577 5.216 4.550 -0.090 -0.143 0.347 4 Y C -1.087 174.893 175.900 0.133 0.000 0.981 4 Y CA -0.846 57.218 58.100 -0.060 0.000 1.033 4 Y CB 4.447 42.541 38.460 -0.609 0.000 1.245 4 Y HN 0.324 8.839 8.280 0.392 0.000 0.455 5 T N 2.729 117.374 114.554 0.152 0.000 2.887 5 T HA 0.704 5.309 4.350 0.147 -0.167 0.288 5 T C -1.700 172.847 174.700 -0.254 0.000 1.021 5 T CA -2.347 59.783 62.100 0.049 0.000 1.000 5 T CB 2.102 70.944 68.868 -0.044 0.000 1.034 5 T HN 0.767 9.027 8.240 0.033 0.000 0.467 6 C N 7.948 126.912 119.300 -0.560 0.000 2.555 6 C HA 0.192 3.612 4.460 -1.733 0.000 0.385 6 C C 1.241 176.006 174.990 -0.375 0.000 1.296 6 C CA -1.126 57.287 59.018 -1.008 0.000 1.757 6 C CB 0.472 27.768 27.740 -0.739 0.000 2.445 6 C HN 0.941 8.938 8.230 -0.204 0.110 0.571 7 T N 8.578 122.966 114.554 -0.278 0.000 3.160 7 T HA -0.036 4.250 4.350 -0.107 0.000 0.257 7 T C 0.194 174.839 174.700 -0.091 0.000 1.147 7 T CA 1.734 63.760 62.100 -0.124 0.000 1.064 7 T CB -0.890 67.937 68.868 -0.067 0.000 0.949 7 T HN 0.694 8.743 8.240 -0.319 0.000 0.526 8 V N 0.904 120.752 119.914 -0.110 0.000 2.575 8 V HA -0.101 3.994 4.120 -0.042 0.000 0.242 8 V C 0.976 177.041 176.094 -0.049 0.000 1.045 8 V CA 2.646 64.909 62.300 -0.061 0.000 1.065 8 V CB 0.950 32.742 31.823 -0.051 0.000 0.717 8 V HN -0.393 7.623 8.190 -0.177 0.068 0.467 9 C N -3.840 115.427 119.300 -0.056 0.000 3.364 9 C HA 0.471 4.924 4.460 -0.012 0.000 0.340 9 C C 1.024 176.017 174.990 0.005 0.000 1.336 9 C CA -0.955 58.054 59.018 -0.014 0.000 1.778 9 C CB 3.055 30.797 27.740 0.003 0.000 2.398 9 C HN -0.213 7.962 8.230 -0.092 0.000 0.667 10 G N 1.236 110.029 108.800 -0.012 0.000 2.195 10 G HA2 -0.378 3.595 3.960 -0.032 0.000 0.224 10 G HA3 -0.378 3.587 3.960 0.007 0.000 0.224 10 G C -0.984 173.946 174.900 0.050 0.000 0.990 10 G CA -0.255 44.845 45.100 0.000 0.000 0.639 10 G HN -0.038 8.217 8.290 -0.057 0.000 0.514 11 Y N 2.500 122.793 120.300 -0.013 0.000 2.702 11 Y HA -0.233 4.368 4.550 0.085 0.000 0.336 11 Y C -1.572 174.413 175.900 0.142 0.000 1.235 11 Y CA 1.297 59.447 58.100 0.083 0.000 1.492 11 Y CB 0.757 39.301 38.460 0.140 0.000 1.308 11 Y HN -0.733 7.609 8.280 0.195 0.056 0.589 12 I N 6.743 126.926 120.570 -0.645 0.000 2.406 12 I HA 0.224 4.508 4.170 -0.075 -0.159 0.290 12 I C -1.360 174.421 176.117 -0.560 0.000 0.999 12 I CA -1.079 59.994 61.300 -0.378 0.000 1.124 12 I CB 1.924 39.788 38.000 -0.228 0.000 1.289 12 I HN 0.007 7.726 8.210 -0.820 0.000 0.441 13 Y N 9.187 129.460 120.300 -0.045 0.000 2.350 13 Y HA 0.134 4.775 4.550 0.151 0.000 0.340 13 Y C -2.292 173.671 175.900 0.104 0.000 1.006 13 Y CA -1.333 56.879 58.100 0.186 0.000 1.166 13 Y CB 1.986 40.744 38.460 0.496 0.000 1.168 13 Y HN 1.031 9.428 8.280 0.378 0.110 0.502 14 N N 8.208 126.474 118.700 -0.723 0.000 2.446 14 N HA 0.443 5.011 4.740 -0.287 0.000 0.265 14 N C -1.233 173.832 175.510 -0.741 0.000 0.975 14 N CA -4.455 48.297 53.050 -0.497 0.000 0.928 14 N CB 2.100 40.425 38.487 -0.270 0.000 1.160 14 N HN 0.313 8.265 8.380 -0.713 0.000 0.495 15 P HA -0.195 4.073 4.420 -0.253 0.000 0.221 15 P C 0.479 177.701 177.300 -0.129 0.000 1.145 15 P CA 1.954 64.930 63.100 -0.207 0.000 0.795 15 P CB 0.431 32.176 31.700 0.074 0.000 0.775 16 E N -3.927 116.198 120.200 -0.125 0.000 2.274 16 E HA -0.231 4.095 4.350 -0.040 0.000 0.194 16 E C -0.226 176.333 176.600 -0.069 0.000 0.996 16 E CA 2.404 58.762 56.400 -0.069 0.000 0.840 16 E CB -0.944 28.723 29.700 -0.055 0.000 0.772 16 E HN -0.016 8.224 8.360 -0.146 0.033 0.491 17 D N -2.179 118.153 120.400 -0.112 0.000 2.423 17 D HA 0.063 4.688 4.640 -0.026 0.000 0.208 17 D C 0.442 176.726 176.300 -0.027 0.000 1.068 17 D CA -1.048 52.918 54.000 -0.056 0.000 0.860 17 D CB 1.437 42.213 40.800 -0.041 0.000 0.992 17 D HN -0.514 7.607 8.370 -0.193 0.133 0.504 18 G N 0.128 108.876 108.800 -0.086 0.000 2.575 18 G HA2 -0.440 3.661 3.960 0.236 0.000 0.267 18 G HA3 -0.440 3.590 3.960 0.114 -0.002 0.267 18 G C -1.398 173.649 174.900 0.244 0.000 1.264 18 G CA 0.273 45.440 45.100 0.110 0.000 0.935 18 G HN -0.303 7.847 8.290 -0.234 0.000 0.568 19 D N -0.849 119.722 120.400 0.284 0.000 2.978 19 D HA 0.533 5.358 4.640 0.309 0.000 0.268 19 D C -1.085 175.345 176.300 0.218 0.000 1.252 19 D CA -1.881 52.321 54.000 0.336 0.000 0.771 19 D CB 0.009 41.146 40.800 0.563 0.000 1.361 19 D HN -0.205 8.172 8.370 0.209 0.119 0.558 20 P HA -0.116 4.457 4.420 0.085 -0.101 0.217 20 P C 1.131 178.490 177.300 0.097 0.000 1.148 20 P CA 2.039 65.199 63.100 0.100 0.000 0.828 20 P CB 0.361 32.105 31.700 0.072 0.000 0.783 21 D N -1.592 118.873 120.400 0.108 0.000 2.263 21 D HA -0.149 4.531 4.640 0.066 0.000 0.208 21 D C 0.776 177.132 176.300 0.093 0.000 0.971 21 D CA 2.108 56.160 54.000 0.087 0.000 0.867 21 D CB -0.550 40.300 40.800 0.083 0.000 0.929 21 D HN 0.398 8.825 8.370 0.124 0.018 0.492 22 N N -3.067 115.720 118.700 0.144 0.000 2.275 22 N HA 0.193 4.997 4.740 0.106 0.000 0.236 22 N C -0.141 175.469 175.510 0.168 0.000 1.154 22 N CA -0.560 52.590 53.050 0.167 0.000 0.866 22 N CB 0.484 39.118 38.487 0.244 0.000 1.093 22 N HN -0.612 7.725 8.380 0.179 0.150 0.515 23 G N -1.192 107.670 108.800 0.103 0.000 2.143 23 G HA2 -0.363 3.621 3.960 0.040 0.000 0.248 23 G HA3 -0.363 3.624 3.960 0.045 0.000 0.248 23 G C -0.679 174.230 174.900 0.016 0.000 0.991 23 G CA 0.475 45.606 45.100 0.053 0.000 0.689 23 G HN -0.295 7.880 8.290 0.095 0.172 0.522 24 V N 1.777 121.705 119.914 0.024 0.000 2.311 24 V HA 0.097 4.152 4.120 -0.110 0.000 0.275 24 V C -1.107 174.998 176.094 0.020 0.000 1.022 24 V CA -2.065 60.200 62.300 -0.057 0.000 0.830 24 V CB -0.128 31.585 31.823 -0.184 0.000 1.012 24 V HN -0.465 7.777 8.190 0.087 0.000 0.452 25 N N 9.092 127.794 118.700 0.002 0.000 2.503 25 N HA 0.203 4.963 4.740 0.033 0.000 0.267 25 N C -2.165 173.366 175.510 0.034 0.000 1.214 25 N CA -2.173 50.890 53.050 0.022 0.000 0.959 25 N CB -0.326 38.163 38.487 0.005 0.000 1.142 25 N HN 0.073 8.437 8.380 -0.027 0.000 0.455 26 P HA -0.382 4.070 4.420 0.019 -0.020 0.265 26 P C 0.109 177.417 177.300 0.014 0.000 1.187 26 P CA 1.156 64.267 63.100 0.018 0.000 0.766 26 P CB 0.316 32.022 31.700 0.010 0.000 0.820 27 G N 3.705 112.512 108.800 0.013 0.000 2.175 27 G HA2 -0.416 3.551 3.960 0.011 0.000 0.244 27 G HA3 -0.416 3.549 3.960 0.008 0.000 0.244 27 G C -0.552 174.364 174.900 0.027 0.000 0.982 27 G CA 0.136 45.245 45.100 0.015 0.000 0.641 27 G HN 0.829 9.024 8.290 0.003 0.097 0.527 28 T N 5.052 119.635 114.554 0.048 0.000 2.780 28 T HA 0.044 4.387 4.350 -0.011 0.000 0.294 28 T C -1.086 173.660 174.700 0.075 0.000 0.949 28 T CA 0.840 62.953 62.100 0.021 0.000 1.074 28 T CB 0.452 69.301 68.868 -0.032 0.000 0.910 28 T HN -0.579 7.645 8.240 0.065 0.056 0.501 29 D N 5.981 126.395 120.400 0.023 0.000 2.339 29 D HA -0.086 4.669 4.640 0.191 0.000 0.245 29 D C 1.138 177.394 176.300 -0.073 0.000 1.115 29 D CA -1.140 52.901 54.000 0.067 0.000 0.917 29 D CB 1.311 42.144 40.800 0.055 0.000 1.192 29 D HN -0.004 8.358 8.370 -0.012 0.000 0.428 30 F N 2.941 122.729 119.950 -0.270 0.000 2.120 30 F HA -0.465 3.493 4.527 -0.949 0.000 0.300 30 F C 1.438 176.890 175.800 -0.580 0.000 1.095 30 F CA 3.854 61.438 58.000 -0.693 0.000 1.249 30 F CB 0.539 38.864 39.000 -1.125 0.000 0.995 30 F HN 0.172 8.589 8.300 0.195 0.000 0.480 31 K N -1.747 118.474 120.400 -0.299 0.000 2.103 31 K HA -0.346 3.821 4.320 -0.254 0.000 0.207 31 K C 0.890 177.310 176.600 -0.301 0.000 1.048 31 K CA 2.373 58.508 56.287 -0.255 0.000 0.930 31 K CB -0.432 32.011 32.500 -0.095 0.000 0.716 31 K HN -0.121 8.027 8.250 -0.154 0.009 0.444 32 D N -3.675 116.558 120.400 -0.279 0.000 2.349 32 D HA -0.071 4.450 4.640 -0.198 0.000 0.224 32 D C 0.420 176.518 176.300 -0.336 0.000 1.029 32 D CA 0.702 54.555 54.000 -0.245 0.000 0.879 32 D CB 0.092 40.795 40.800 -0.161 0.000 0.906 32 D HN -0.497 7.866 8.370 -0.244 -0.140 0.528 33 I N 1.970 122.214 120.570 -0.543 0.000 2.618 33 I HA -0.033 3.819 4.170 -0.530 0.000 0.284 33 I C -1.565 174.280 176.117 -0.454 0.000 1.146 33 I CA -1.609 59.305 61.300 -0.645 0.000 1.425 33 I CB 0.063 37.338 38.000 -1.209 0.000 1.383 33 I HN -0.669 6.971 8.210 -0.657 0.176 0.562 34 P HA -0.012 4.305 4.420 -0.172 0.000 0.262 34 P C -0.443 176.774 177.300 -0.139 0.000 1.182 34 P CA -0.130 62.869 63.100 -0.169 0.000 0.761 34 P CB 0.519 32.159 31.700 -0.100 0.000 0.795 35 D N 0.730 121.058 120.400 -0.120 0.000 2.384 35 D HA -0.275 4.288 4.640 -0.129 0.000 0.222 35 D C 0.240 176.527 176.300 -0.022 0.000 0.976 35 D CA 2.230 56.178 54.000 -0.086 0.000 0.915 35 D CB -0.271 40.483 40.800 -0.076 0.000 0.896 35 D HN 0.432 8.731 8.370 -0.118 0.000 0.523 36 D N -5.085 115.316 120.400 0.001 0.000 2.349 36 D HA -0.040 4.602 4.640 0.003 0.000 0.214 36 D C -0.433 175.894 176.300 0.045 0.000 1.063 36 D CA -0.881 53.126 54.000 0.012 0.000 0.847 36 D CB -0.892 39.907 40.800 -0.001 0.000 0.933 36 D HN -0.165 8.125 8.370 -0.008 0.075 0.513 37 W N 2.538 123.745 121.300 -0.156 0.000 2.170 37 W HA -0.079 4.509 4.660 -0.121 0.000 0.336 37 W C -1.957 174.479 176.519 -0.138 0.000 1.283 37 W CA 2.324 59.572 57.345 -0.162 0.000 1.224 37 W CB 0.704 30.014 29.460 -0.250 0.000 1.132 37 W HN -0.461 7.652 8.180 0.165 0.167 0.571 38 V N -0.688 118.732 119.914 -0.823 0.000 3.074 38 V HA 0.262 4.189 4.120 -0.453 -0.079 0.314 38 V C -1.426 173.871 176.094 -1.330 0.000 1.117 38 V CA -3.035 58.816 62.300 -0.749 0.000 1.014 38 V CB 2.667 34.266 31.823 -0.374 0.000 1.057 38 V HN -0.403 7.191 8.190 -0.995 0.000 0.438 39 C N 4.110 122.981 119.300 -0.716 0.000 2.590 39 C HA 0.074 4.101 4.460 -0.722 0.000 0.411 39 C C 1.147 175.773 174.990 -0.607 0.000 1.420 39 C CA -1.630 57.047 59.018 -0.568 0.000 1.643 39 C CB -0.019 27.698 27.740 -0.039 0.000 2.528 39 C HN 0.349 8.400 8.230 -0.299 0.000 0.606 40 P HA -0.165 4.042 4.420 -0.355 0.000 0.222 40 P C -0.630 176.500 177.300 -0.284 0.000 1.147 40 P CA 1.964 64.816 63.100 -0.413 0.000 0.790 40 P CB -0.145 31.391 31.700 -0.274 0.000 0.780 41 A N -2.097 120.537 122.820 -0.311 0.000 1.997 41 A HA -0.023 4.255 4.320 -0.069 0.000 0.212 41 A C 0.454 177.986 177.584 -0.087 0.000 1.178 41 A CA 1.012 52.980 52.037 -0.113 0.000 0.698 41 A CB 0.655 19.654 19.000 -0.002 0.000 0.842 41 A HN 0.225 8.042 8.150 -0.506 0.029 0.458 42 C N -6.080 113.154 119.300 -0.109 0.000 3.724 42 C HA 0.465 4.890 4.460 -0.058 0.000 0.327 42 C C 1.192 176.129 174.990 -0.088 0.000 1.490 42 C CA -1.122 57.852 59.018 -0.074 0.000 1.825 42 C CB 1.333 29.044 27.740 -0.047 0.000 2.613 42 C HN -0.393 7.744 8.230 -0.154 0.000 0.692 43 G N 2.361 111.079 108.800 -0.136 0.000 2.184 43 G HA2 -0.354 3.546 3.960 -0.199 0.000 0.264 43 G HA3 -0.354 3.541 3.960 -0.109 0.000 0.264 43 G C -0.523 174.318 174.900 -0.098 0.000 0.975 43 G CA 0.742 45.759 45.100 -0.139 0.000 0.642 43 G HN 0.204 8.383 8.290 -0.184 0.000 0.536 44 V N -2.219 117.665 119.914 -0.050 0.000 3.083 44 V HA 0.304 4.422 4.120 -0.003 0.000 0.306 44 V C 0.215 176.344 176.094 0.059 0.000 1.077 44 V CA -1.264 61.043 62.300 0.012 0.000 1.073 44 V CB 0.291 32.136 31.823 0.037 0.000 1.081 44 V HN -0.894 7.222 8.190 -0.051 0.043 0.474 45 G N -1.186 107.668 108.800 0.091 0.000 2.634 45 G HA2 0.058 4.052 3.960 0.056 0.000 0.255 45 G HA3 0.058 4.079 3.960 0.102 0.000 0.255 45 G C 0.503 175.594 174.900 0.318 0.000 1.205 45 G CA -0.913 44.263 45.100 0.127 0.000 0.884 45 G HN 0.184 8.518 8.290 0.073 0.000 0.549 46 K N 0.923 121.488 120.400 0.274 0.000 2.211 46 K HA -0.335 4.251 4.320 0.443 0.000 0.204 46 K C 1.825 178.728 176.600 0.505 0.000 1.047 46 K CA 3.579 60.099 56.287 0.388 0.000 0.935 46 K CB -0.150 32.397 32.500 0.078 0.000 0.728 46 K HN 0.436 8.782 8.250 0.161 0.000 0.452 47 D N -4.451 116.137 120.400 0.313 0.000 2.311 47 D HA -0.218 4.564 4.640 0.236 0.000 0.212 47 D C 1.072 177.534 176.300 0.271 0.000 0.972 47 D CA 2.084 56.234 54.000 0.250 0.000 0.887 47 D CB -1.335 39.557 40.800 0.153 0.000 0.915 47 D HN 0.271 8.745 8.370 0.234 0.036 0.497 48 Q N -4.336 115.664 119.800 0.333 0.000 2.360 48 Q HA 0.160 4.584 4.340 0.140 0.000 0.202 48 Q C -0.578 175.531 176.000 0.181 0.000 0.915 48 Q CA -1.225 54.700 55.803 0.203 0.000 0.943 48 Q CB 0.224 29.029 28.738 0.112 0.000 1.064 48 Q HN -0.481 7.882 8.270 0.420 0.159 0.511 49 F N 0.203 120.274 119.950 0.202 0.000 2.378 49 F HA 0.391 5.216 4.527 0.142 -0.212 0.325 49 F C -0.171 175.696 175.800 0.110 0.000 1.097 49 F CA -0.358 57.739 58.000 0.161 0.000 1.079 49 F CB 2.277 41.371 39.000 0.156 0.000 1.240 49 F HN -0.294 8.258 8.300 0.732 0.187 0.519 50 E N -0.616 119.700 120.200 0.194 0.000 2.356 50 E HA 0.288 4.725 4.350 0.144 0.000 0.275 50 E C -2.053 174.437 176.600 -0.184 0.000 0.904 50 E CA -2.451 53.988 56.400 0.065 0.000 0.757 50 E CB 3.403 33.103 29.700 -0.000 0.000 1.232 50 E HN 0.504 8.953 8.360 0.147 0.000 0.442 51 E N 3.774 123.720 120.200 -0.423 0.000 2.384 51 E HA -0.147 2.782 4.350 -2.368 0.000 0.266 51 E C -0.565 175.723 176.600 -0.520 0.000 1.012 51 E CA 0.613 56.384 56.400 -1.049 0.000 0.901 51 E CB 0.760 30.076 29.700 -0.640 0.000 0.967 51 E HN 0.331 8.593 8.360 -0.164 0.000 0.435 52 V N 7.965 127.584 119.914 -0.492 0.000 2.389 52 V HA -0.101 3.905 4.120 -0.190 0.000 0.264 52 V C -0.875 175.101 176.094 -0.197 0.000 1.049 52 V CA 0.141 62.296 62.300 -0.242 0.000 0.932 52 V CB 0.177 31.896 31.823 -0.175 0.000 1.011 52 V HN 0.384 8.167 8.190 -0.678 0.000 0.475 53 E N 7.555 127.669 120.200 -0.143 0.000 2.259 53 E HA 0.077 4.363 4.350 -0.107 0.000 0.281 53 E C -0.834 175.724 176.600 -0.070 0.000 1.027 53 E CA -0.656 55.683 56.400 -0.100 0.000 0.838 53 E CB 0.941 30.594 29.700 -0.078 0.000 1.066 53 E HN 0.156 8.437 8.360 -0.131 0.000 0.401 54 E N 0.000 120.167 120.200 -0.056 0.000 2.725 54 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 54 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 54 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 54 E HN 0.000 8.327 8.360 -0.056 0.000 0.440