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 1z99_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKQCHKKGGH CFPKEKICLP PSSDFGKMDC RWRWKCCKKG SG 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 Y HA 0.000 4.441 4.550 -0.181 0.000 0.201 1 Y C 0.000 175.677 175.900 -0.371 0.000 1.272 1 Y CA 0.000 57.921 58.100 -0.298 0.000 1.940 1 Y CB 0.000 38.196 38.460 -0.441 0.000 1.050 2 K N 2.845 122.962 120.400 -0.470 0.000 1.991 2 K HA -0.412 3.752 4.320 -0.260 0.000 0.212 2 K C 1.874 178.419 176.600 -0.092 0.000 1.049 2 K CA 3.163 59.283 56.287 -0.280 0.000 0.932 2 K CB -0.925 31.418 32.500 -0.262 0.000 0.717 2 K HN 0.284 8.171 8.250 -0.605 0.000 0.441 3 Q N -1.979 117.770 119.800 -0.084 0.000 2.084 3 Q HA -0.293 4.016 4.340 -0.053 0.000 0.202 3 Q C 1.897 177.897 176.000 0.001 0.000 0.978 3 Q CA 3.561 59.335 55.803 -0.048 0.000 0.844 3 Q CB -0.289 28.411 28.738 -0.063 0.000 0.898 3 Q HN 0.499 8.695 8.270 -0.124 0.000 0.426 4 C N -1.140 118.198 119.300 0.064 0.000 2.359 4 C HA -0.351 4.233 4.460 0.206 0.000 0.277 4 C C 2.560 177.706 174.990 0.259 0.000 1.192 4 C CA 4.352 63.483 59.018 0.187 0.000 1.759 4 C CB -1.149 26.721 27.740 0.216 0.000 2.038 4 C HN 0.062 8.300 8.230 0.029 0.009 0.448 5 H N -1.326 117.790 119.070 0.076 0.000 2.456 5 H HA -0.339 4.343 4.556 0.066 -0.086 0.296 5 H C 3.137 178.497 175.328 0.054 0.000 1.079 5 H CA 2.015 58.105 56.048 0.070 0.000 1.322 5 H CB -0.376 29.444 29.762 0.096 0.000 1.388 5 H HN -0.170 8.294 8.280 0.306 0.000 0.538 6 K N 0.842 121.326 120.400 0.140 0.000 2.001 6 K HA -0.313 4.044 4.320 0.061 0.000 0.214 6 K C 1.313 177.932 176.600 0.031 0.000 1.050 6 K CA 3.016 59.335 56.287 0.053 0.000 0.934 6 K CB -0.036 32.460 32.500 -0.006 0.000 0.718 6 K HN -0.099 8.102 8.250 0.123 0.123 0.443 7 K N -3.423 116.969 120.400 -0.012 0.000 2.632 7 K HA -0.092 4.211 4.320 -0.027 0.000 0.196 7 K C -0.154 176.545 176.600 0.164 0.000 1.023 7 K CA 0.024 56.297 56.287 -0.024 0.000 1.098 7 K CB 0.055 32.310 32.500 -0.409 0.000 0.862 7 K HN -0.567 7.664 8.250 -0.031 0.000 0.504 8 G N -3.228 105.662 108.800 0.151 0.000 2.175 8 G HA2 -0.405 3.677 3.960 0.109 0.000 0.265 8 G HA3 -0.405 3.649 3.960 0.156 0.000 0.265 8 G C -0.134 174.879 174.900 0.188 0.000 0.979 8 G CA 0.159 45.352 45.100 0.154 0.000 0.663 8 G HN -0.172 7.975 8.290 0.121 0.215 0.533 9 G N -0.870 108.090 108.800 0.266 0.000 2.372 9 G HA2 -0.001 4.252 3.960 0.242 0.000 0.286 9 G HA3 -0.001 4.256 3.960 0.457 -0.022 0.286 9 G C -0.924 174.005 174.900 0.048 0.000 1.153 9 G CA -0.665 44.594 45.100 0.267 0.000 0.985 9 G HN -0.347 7.994 8.290 0.284 0.119 0.429 10 H N 6.409 125.310 119.070 -0.281 0.000 2.462 10 H HA -0.054 4.264 4.556 -0.396 0.000 0.292 10 H C -0.148 174.911 175.328 -0.447 0.000 1.049 10 H CA 2.549 58.333 56.048 -0.440 0.000 1.334 10 H CB 0.853 30.324 29.762 -0.484 0.000 1.404 10 H HN -0.296 7.965 8.280 -0.031 0.000 0.544 11 C N -3.436 115.527 119.300 -0.563 0.000 1.606 11 C HA -0.323 4.202 4.460 -0.140 -0.148 0.205 11 C C -1.074 173.704 174.990 -0.354 0.000 0.423 11 C CA -0.074 58.765 59.018 -0.298 0.000 2.070 11 C CB -2.011 25.701 27.740 -0.048 0.000 2.663 11 C HN -0.038 7.707 8.230 -0.753 0.033 0.864 12 F N 1.941 122.087 119.950 0.326 0.000 2.613 12 F HA 0.595 5.350 4.527 0.380 0.000 0.314 12 F C -2.338 173.536 175.800 0.122 0.000 1.075 12 F CA -3.071 55.089 58.000 0.267 0.000 0.945 12 F CB 1.969 41.022 39.000 0.088 0.000 1.310 12 F HN 0.627 9.019 8.300 0.153 0.000 0.467 13 P HA 0.114 3.626 4.420 -1.513 0.000 0.275 13 P C 0.071 177.131 177.300 -0.399 0.000 1.228 13 P CA -0.843 61.679 63.100 -0.963 0.000 0.786 13 P CB 0.609 31.500 31.700 -1.348 0.000 0.927 14 K N 3.794 123.965 120.400 -0.381 0.000 2.089 14 K HA -0.511 3.737 4.320 -0.120 0.000 0.210 14 K C 1.932 178.421 176.600 -0.185 0.000 1.048 14 K CA 3.763 59.931 56.287 -0.199 0.000 0.926 14 K CB -0.505 31.897 32.500 -0.164 0.000 0.714 14 K HN 0.721 8.634 8.250 -0.563 0.000 0.448 15 E N -2.385 117.672 120.200 -0.238 0.000 2.267 15 E HA -0.246 4.023 4.350 -0.135 0.000 0.197 15 E C 1.069 177.581 176.600 -0.147 0.000 0.998 15 E CA 2.495 58.791 56.400 -0.175 0.000 0.830 15 E CB -0.958 28.634 29.700 -0.179 0.000 0.751 15 E HN 0.427 8.575 8.360 -0.338 0.009 0.491 16 K N -1.306 118.997 120.400 -0.163 0.000 2.148 16 K HA -0.190 4.050 4.320 -0.134 0.000 0.204 16 K C 0.616 177.137 176.600 -0.132 0.000 1.050 16 K CA 0.495 56.695 56.287 -0.145 0.000 0.942 16 K CB 0.064 32.469 32.500 -0.158 0.000 0.724 16 K HN -0.599 7.379 8.250 -0.203 0.150 0.446 17 I N -0.670 119.833 120.570 -0.113 0.000 7.623 17 I HA -0.478 3.644 4.170 -0.080 0.000 0.126 17 I C -0.920 175.134 176.117 -0.104 0.000 1.671 17 I CA 1.108 62.353 61.300 -0.092 0.000 2.292 17 I CB -1.218 36.735 38.000 -0.078 0.000 3.366 17 I HN -0.431 7.557 8.210 -0.115 0.153 0.240 18 C N 6.735 125.976 119.300 -0.098 0.000 2.482 18 C HA -0.034 4.336 4.460 -0.150 0.000 0.378 18 C C -1.072 173.871 174.990 -0.078 0.000 1.284 18 C CA 0.786 59.738 59.018 -0.110 0.000 1.826 18 C CB -0.726 26.962 27.740 -0.086 0.000 2.473 18 C HN 0.206 8.530 8.230 -0.077 -0.141 0.562 19 L N 6.575 127.754 121.223 -0.073 0.000 2.350 19 L HA 0.453 4.840 4.340 -0.041 -0.071 0.260 19 L C -2.300 174.543 176.870 -0.044 0.000 1.015 19 L CA -3.515 51.295 54.840 -0.050 0.000 0.821 19 L CB 3.240 45.272 42.059 -0.046 0.000 1.370 19 L HN 0.270 8.446 8.230 -0.089 0.000 0.416 20 P HA 0.341 4.749 4.420 -0.020 0.000 0.272 20 P C -1.740 175.552 177.300 -0.013 0.000 1.230 20 P CA -1.414 61.676 63.100 -0.017 0.000 0.788 20 P CB -0.996 30.699 31.700 -0.008 0.000 0.949 21 P HA 0.133 4.541 4.420 -0.021 0.000 0.312 21 P C 1.226 178.537 177.300 0.019 0.000 1.307 21 P CA -0.709 62.388 63.100 -0.004 0.000 0.738 21 P CB 1.167 32.866 31.700 -0.000 0.000 1.422 22 S N -2.335 113.389 115.700 0.039 0.000 1.476 22 S HA -0.378 4.152 4.470 0.101 0.000 0.242 22 S C 1.270 175.953 174.600 0.138 0.000 0.711 22 S CA 2.070 60.322 58.200 0.086 0.000 1.268 22 S CB -0.772 62.473 63.200 0.075 0.000 1.523 22 S HN 0.488 8.816 8.310 0.031 0.000 0.510 23 S N 1.861 117.619 115.700 0.097 0.000 2.469 23 S HA -0.244 4.386 4.470 0.268 0.000 0.238 23 S C 0.698 175.234 174.600 -0.106 0.000 0.998 23 S CA 3.382 61.658 58.200 0.127 0.000 0.957 23 S CB 0.041 63.293 63.200 0.087 0.000 0.764 23 S HN -0.241 8.032 8.310 0.060 0.073 0.514 24 D N -1.304 118.941 120.400 -0.258 0.000 2.369 24 D HA 0.062 4.413 4.640 -0.745 -0.158 0.211 24 D C 1.091 176.990 176.300 -0.669 0.000 1.077 24 D CA -1.142 52.539 54.000 -0.532 0.000 0.842 24 D CB -0.283 40.392 40.800 -0.209 0.000 0.947 24 D HN -0.299 7.982 8.370 -0.099 0.029 0.509 25 F N -2.386 117.605 119.950 0.068 0.000 1.951 25 F HA -0.485 4.071 4.527 0.047 0.000 0.215 25 F C 0.343 176.176 175.800 0.055 0.000 1.125 25 F CA 2.121 60.155 58.000 0.056 0.000 1.846 25 F CB -1.928 37.105 39.000 0.055 0.000 0.677 25 F HN -0.284 7.777 8.300 -0.086 0.188 0.358 26 G N -1.733 107.198 108.800 0.218 0.000 3.358 26 G HA2 -0.094 3.920 3.960 0.090 0.000 0.106 26 G HA3 -0.094 3.980 3.960 0.189 0.000 0.106 26 G C -2.831 172.194 174.900 0.208 0.000 1.614 26 G CA -0.286 44.916 45.100 0.171 0.000 1.046 26 G HN 0.024 8.268 8.290 0.019 0.058 0.320 27 K N -0.255 120.333 120.400 0.313 0.000 2.562 27 K HA 0.253 4.774 4.320 0.335 0.000 0.267 27 K C -1.657 175.110 176.600 0.280 0.000 0.938 27 K CA -0.225 56.242 56.287 0.299 0.000 0.840 27 K CB 1.994 34.623 32.500 0.214 0.000 1.390 27 K HN -0.280 8.160 8.250 0.316 0.000 0.428 28 M N 2.197 121.946 119.600 0.248 0.000 3.135 28 M HA 0.241 4.747 4.480 0.043 0.000 0.218 28 M C -0.012 176.328 176.300 0.068 0.000 1.569 28 M CA 1.272 56.637 55.300 0.109 0.000 1.390 28 M CB 1.588 34.246 32.600 0.097 0.000 1.050 28 M HN 0.394 8.850 8.290 0.278 0.000 0.580 29 D N -2.994 117.459 120.400 0.089 0.000 2.755 29 D HA 0.124 4.775 4.640 0.017 0.000 0.293 29 D C -1.518 174.823 176.300 0.069 0.000 1.642 29 D CA 0.365 54.390 54.000 0.041 0.000 0.825 29 D CB 0.918 41.713 40.800 -0.008 0.000 1.303 29 D HN -0.436 8.016 8.370 0.137 0.000 0.434 30 C N -1.171 118.204 119.300 0.125 0.000 2.560 30 C HA 0.112 4.633 4.460 0.102 0.000 0.334 30 C C 0.141 175.216 174.990 0.141 0.000 1.404 30 C CA -0.262 58.840 59.018 0.140 0.000 2.410 30 C CB 0.608 28.481 27.740 0.221 0.000 2.268 30 C HN -0.047 8.273 8.230 0.150 0.000 0.673 31 R N 0.283 120.853 120.500 0.116 0.000 2.619 31 R HA -0.233 4.177 4.340 0.116 0.000 0.268 31 R C -0.480 176.011 176.300 0.317 0.000 0.990 31 R CA 0.063 56.247 56.100 0.140 0.000 1.092 31 R CB 0.445 30.725 30.300 -0.034 0.000 0.935 31 R HN 0.191 8.491 8.270 0.049 0.000 0.415 32 W N 4.610 125.969 121.300 0.099 0.000 2.598 32 W HA -0.180 4.546 4.660 0.110 0.000 0.396 32 W C -0.987 175.629 176.519 0.161 0.000 1.142 32 W CA 0.033 57.444 57.345 0.110 0.000 1.568 32 W CB -1.930 27.572 29.460 0.070 0.000 1.637 32 W HN 0.294 8.703 8.180 0.382 0.000 0.417 33 R N 3.298 124.026 120.500 0.379 0.000 1.459 33 R HA -0.089 4.336 4.340 0.142 0.000 0.087 33 R C -0.577 175.873 176.300 0.250 0.000 0.785 33 R CA 0.096 56.336 56.100 0.233 0.000 3.401 33 R CB -0.180 30.216 30.300 0.160 0.000 0.815 33 R HN 0.089 8.587 8.270 0.435 0.033 0.563 34 W N 0.485 121.844 121.300 0.098 0.000 1.992 34 W HA -0.078 4.631 4.660 0.082 0.000 0.360 34 W C -1.024 175.556 176.519 0.103 0.000 1.369 34 W CA 0.716 58.117 57.345 0.093 0.000 1.403 34 W CB 0.550 30.062 29.460 0.086 0.000 1.215 34 W HN -0.623 7.970 8.180 0.690 0.000 0.643 35 K N -6.358 114.190 120.400 0.247 0.000 2.197 35 K HA 0.685 5.193 4.320 0.180 -0.081 0.247 35 K C -1.765 174.922 176.600 0.144 0.000 1.077 35 K CA -2.116 54.266 56.287 0.158 0.000 0.882 35 K CB 4.133 36.670 32.500 0.062 0.000 1.396 35 K HN 0.975 9.381 8.250 0.260 0.000 0.482 36 C N -2.034 117.278 119.300 0.020 0.000 2.880 36 C HA 0.422 4.852 4.460 -0.050 0.000 0.320 36 C C -1.719 173.030 174.990 -0.401 0.000 1.176 36 C CA 0.459 59.444 59.018 -0.057 0.000 1.390 36 C CB 2.591 30.459 27.740 0.215 0.000 1.846 36 C HN -0.010 8.170 8.230 -0.084 0.000 0.478 37 C N 4.539 123.799 119.300 -0.067 0.000 2.802 37 C HA 0.470 4.828 4.460 -0.548 -0.226 0.307 37 C C -1.288 173.823 174.990 0.202 0.000 1.222 37 C CA -2.088 56.883 59.018 -0.079 0.000 1.580 37 C CB 2.978 30.781 27.740 0.105 0.000 2.119 37 C HN 0.394 8.675 8.230 0.085 0.000 0.479 38 K N 3.938 124.470 120.400 0.220 0.000 2.543 38 K HA -0.308 4.231 4.320 0.263 -0.062 0.279 38 K C 0.577 177.323 176.600 0.243 0.000 1.001 38 K CA 1.051 57.483 56.287 0.241 0.000 1.088 38 K CB 0.096 32.712 32.500 0.194 0.000 0.863 38 K HN 0.048 8.396 8.250 0.162 0.000 0.488 39 K N 3.676 124.217 120.400 0.235 0.000 1.916 39 K HA -0.351 4.194 4.320 0.376 0.000 0.229 39 K C -0.108 176.558 176.600 0.109 0.000 1.141 39 K CA 0.836 57.252 56.287 0.215 0.000 1.235 39 K CB -2.062 30.523 32.500 0.142 0.000 1.022 39 K HN 0.240 8.617 8.250 0.212 0.000 0.309 40 G N 4.718 113.569 108.800 0.085 0.000 2.213 40 G HA2 -0.100 3.848 3.960 -0.019 0.000 0.249 40 G HA3 -0.100 3.875 3.960 0.025 0.000 0.249 40 G C -1.561 173.317 174.900 -0.038 0.000 2.618 40 G CA -0.222 44.883 45.100 0.008 0.000 0.788 40 G HN -0.206 8.168 8.290 0.140 0.000 0.498 41 S N 0.753 116.388 115.700 -0.108 0.000 3.050 41 S HA 0.133 4.555 4.470 -0.081 0.000 0.261 41 S C -0.270 174.258 174.600 -0.120 0.000 1.057 41 S CA 0.343 58.469 58.200 -0.124 0.000 1.012 41 S CB 1.745 64.836 63.200 -0.183 0.000 0.919 41 S HN 0.006 8.246 8.310 -0.116 0.000 0.429 42 G N 0.000 108.714 108.800 -0.144 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.891 3.960 -0.115 0.000 0.244 42 G CA 0.000 45.031 45.100 -0.114 0.000 0.502 42 G HN 0.000 8.178 8.290 -0.187 0.000 0.925