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 1jkz_18_A DATA FIRST_RESID 1 DATA SEQUENCE KTcEHLADTY RGVcFTNASc DDHcKNKAHL ISGTcHNWKc FcTQNc 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 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 1 K C 0.000 176.596 176.600 -0.007 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 1 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 2 T N -1.877 112.669 114.554 -0.013 0.000 2.894 2 T HA 0.480 4.911 4.350 -0.015 -0.090 0.309 2 T C -1.084 173.591 174.700 -0.042 0.000 1.208 2 T CA -0.780 61.308 62.100 -0.020 0.000 1.016 2 T CB 2.240 71.098 68.868 -0.017 0.000 1.192 2 T HN -0.046 8.185 8.240 -0.014 0.000 0.491 3 c N 2.011 120.569 118.600 -0.071 0.000 2.411 3 c HA 0.316 4.803 4.570 -0.137 0.000 0.330 3 c C -1.286 172.640 174.090 -0.273 0.000 1.224 3 c CA -0.849 55.377 56.329 -0.170 0.000 1.770 3 c CB 2.538 44.940 42.510 -0.182 0.000 2.297 3 c HN 0.636 8.836 8.230 -0.050 0.000 0.507 4 E N 2.050 122.062 120.200 -0.313 0.000 2.166 4 E HA 0.877 5.387 4.350 -0.152 -0.252 0.275 4 E C -1.020 175.345 176.600 -0.391 0.000 0.941 4 E CA -0.986 55.285 56.400 -0.216 0.000 0.784 4 E CB 2.673 32.383 29.700 0.017 0.000 1.115 4 E HN 0.403 8.607 8.360 -0.260 0.000 0.399 5 H N 3.311 122.378 119.070 -0.006 0.000 2.667 5 H HA 0.309 4.804 4.556 -0.100 0.000 0.353 5 H C -1.471 173.671 175.328 -0.310 0.000 1.072 5 H CA -1.281 54.697 56.048 -0.116 0.000 1.214 5 H CB 3.009 32.715 29.762 -0.094 0.000 1.600 5 H HN 1.071 9.196 8.280 -0.058 0.121 0.527 6 L N 5.776 126.734 121.223 -0.441 0.000 2.265 6 L HA 0.575 4.591 4.340 -0.893 -0.211 0.288 6 L C -0.999 175.661 176.870 -0.350 0.000 1.058 6 L CA -1.233 53.127 54.840 -0.801 0.000 0.809 6 L CB 1.199 42.412 42.059 -1.409 0.000 1.179 6 L HN 0.567 8.612 8.230 -0.309 0.000 0.429 7 A N 7.935 130.615 122.820 -0.234 0.000 2.343 7 A HA 0.139 4.402 4.320 -0.095 0.000 0.305 7 A C 0.032 177.655 177.584 0.065 0.000 1.308 7 A CA -0.693 51.297 52.037 -0.078 0.000 0.949 7 A CB 0.677 19.574 19.000 -0.172 0.000 1.148 7 A HN 0.227 8.217 8.150 -0.267 0.000 0.545 8 D N 3.517 123.931 120.400 0.023 0.000 2.384 8 D HA -0.241 4.430 4.640 0.053 0.000 0.222 8 D C 0.296 176.665 176.300 0.116 0.000 0.976 8 D CA 2.223 56.256 54.000 0.056 0.000 0.915 8 D CB -0.115 40.696 40.800 0.018 0.000 0.896 8 D HN 0.428 8.784 8.370 -0.023 0.000 0.523 9 T N -2.459 112.201 114.554 0.177 0.000 3.243 9 T HA 0.124 4.544 4.350 0.116 0.000 0.245 9 T C -1.760 173.112 174.700 0.286 0.000 1.263 9 T CA -1.031 61.181 62.100 0.186 0.000 1.228 9 T CB -1.181 67.777 68.868 0.149 0.000 1.097 9 T HN -0.187 8.083 8.240 0.185 0.081 0.628 10 Y N 3.868 124.189 120.300 0.036 0.000 2.568 10 Y HA 0.214 4.366 4.550 -0.663 0.000 0.327 10 Y C -1.226 174.588 175.900 -0.143 0.000 1.163 10 Y CA -1.071 56.876 58.100 -0.254 0.000 1.219 10 Y CB 2.733 41.095 38.460 -0.164 0.000 1.308 10 Y HN -0.857 7.503 8.280 0.241 0.065 0.503 11 R N 4.006 123.736 120.500 -1.283 0.000 2.247 11 R HA 0.168 4.259 4.340 -0.415 0.000 0.329 11 R C 0.057 175.922 176.300 -0.726 0.000 1.014 11 R CA -0.797 54.829 56.100 -0.790 0.000 0.907 11 R CB -0.542 29.406 30.300 -0.588 0.000 1.146 11 R HN 0.312 7.118 8.270 -2.441 0.000 0.499 12 G N 4.380 113.026 108.800 -0.258 0.000 2.582 12 G HA2 -0.446 3.553 3.960 0.064 0.000 0.288 12 G HA3 -0.446 3.516 3.960 0.002 0.000 0.288 12 G C -1.653 173.358 174.900 0.184 0.000 1.247 12 G CA 0.097 45.194 45.100 -0.007 0.000 0.972 12 G HN 0.071 8.253 8.290 -0.180 0.000 0.557 13 V N -0.355 119.729 119.914 0.283 0.000 2.686 13 V HA -0.026 4.462 4.120 0.317 -0.178 0.295 13 V C 0.486 176.800 176.094 0.368 0.000 1.057 13 V CA -0.152 62.307 62.300 0.264 0.000 1.012 13 V CB 1.376 33.164 31.823 -0.057 0.000 1.006 13 V HN -0.064 8.293 8.190 0.277 0.000 0.477 14 c N 5.571 124.281 118.600 0.185 0.000 2.265 14 c HA 0.179 5.073 4.570 0.540 0.000 0.332 14 c C 0.079 174.115 174.090 -0.090 0.000 1.248 14 c CA -0.706 55.758 56.329 0.225 0.000 1.727 14 c CB -1.645 40.897 42.510 0.054 0.000 2.348 14 c HN 0.278 8.535 8.230 0.044 0.000 0.519 15 F N 6.170 126.106 119.950 -0.022 0.000 2.490 15 F HA 0.055 4.493 4.527 -0.149 0.000 0.280 15 F C 0.310 176.084 175.800 -0.043 0.000 1.030 15 F CA 0.544 58.495 58.000 -0.081 0.000 1.367 15 F CB 0.757 39.711 39.000 -0.076 0.000 1.131 15 F HN 0.257 8.904 8.300 0.578 0.000 0.632 16 T N -3.293 111.387 114.554 0.210 0.000 2.867 16 T HA 0.137 4.537 4.350 0.084 0.000 0.282 16 T C 0.932 175.690 174.700 0.097 0.000 1.000 16 T CA -2.150 60.019 62.100 0.114 0.000 1.042 16 T CB 2.492 71.415 68.868 0.091 0.000 0.973 16 T HN -0.598 7.803 8.240 0.268 0.000 0.465 17 N N 5.160 123.897 118.700 0.062 0.000 2.192 17 N HA -0.456 4.319 4.740 0.058 0.000 0.188 17 N C 1.844 177.401 175.510 0.080 0.000 1.013 17 N CA 3.978 57.063 53.050 0.058 0.000 0.863 17 N CB -0.612 37.896 38.487 0.034 0.000 0.990 17 N HN 0.629 9.036 8.380 0.046 0.000 0.430 18 A N -1.158 121.709 122.820 0.078 0.000 1.940 18 A HA -0.295 4.070 4.320 0.075 0.000 0.219 18 A C 1.653 179.311 177.584 0.122 0.000 1.176 18 A CA 2.936 55.023 52.037 0.084 0.000 0.631 18 A CB -0.716 18.322 19.000 0.064 0.000 0.814 18 A HN 0.304 8.473 8.150 0.068 0.022 0.446 19 S N -2.454 113.339 115.700 0.154 0.000 2.399 19 S HA -0.222 4.362 4.470 0.190 0.000 0.231 19 S C 1.913 176.701 174.600 0.313 0.000 1.022 19 S CA 3.232 61.572 58.200 0.233 0.000 0.983 19 S CB -0.765 62.617 63.200 0.303 0.000 0.803 19 S HN -0.230 8.051 8.310 0.141 0.114 0.480 20 c N 2.560 121.291 118.600 0.218 0.000 2.519 20 c HA 0.034 4.798 4.570 0.323 0.000 0.281 20 c C 1.882 176.082 174.090 0.183 0.000 1.331 20 c CA 2.550 59.003 56.329 0.206 0.000 1.725 20 c CB -1.349 41.223 42.510 0.103 0.000 2.079 20 c HN -0.546 7.764 8.230 0.167 0.020 0.496 21 D N 1.268 121.744 120.400 0.128 0.000 2.120 21 D HA -0.372 4.308 4.640 0.067 0.000 0.191 21 D C 1.584 177.944 176.300 0.100 0.000 0.994 21 D CA 3.845 57.899 54.000 0.089 0.000 0.838 21 D CB -0.235 40.607 40.800 0.070 0.000 0.976 21 D HN -0.023 8.419 8.370 0.120 0.000 0.447 22 D N -1.585 118.888 120.400 0.122 0.000 2.127 22 D HA -0.400 4.295 4.640 0.092 0.000 0.190 22 D C 1.829 178.229 176.300 0.167 0.000 1.000 22 D CA 3.606 57.680 54.000 0.124 0.000 0.839 22 D CB 0.161 41.034 40.800 0.121 0.000 0.955 22 D HN -0.533 7.909 8.370 0.121 0.000 0.446 23 H N 0.334 119.468 119.070 0.107 0.000 2.265 23 H HA -0.411 4.220 4.556 0.125 0.000 0.293 23 H C 1.906 177.286 175.328 0.087 0.000 1.089 23 H CA 3.270 59.395 56.048 0.127 0.000 1.244 23 H CB -0.290 29.601 29.762 0.214 0.000 1.355 23 H HN -0.672 7.801 8.280 0.321 0.000 0.485 24 c N -1.066 117.497 118.600 -0.063 0.000 2.413 24 c HA -0.301 4.100 4.570 -0.281 0.000 0.276 24 c C 2.839 176.899 174.090 -0.050 0.000 1.236 24 c CA 3.970 60.217 56.329 -0.136 0.000 1.735 24 c CB -1.885 40.591 42.510 -0.057 0.000 2.031 24 c HN 0.893 8.976 8.230 0.082 0.196 0.474 25 K N -0.702 119.704 120.400 0.012 0.000 2.057 25 K HA -0.279 4.055 4.320 0.023 0.000 0.207 25 K C 2.896 179.542 176.600 0.077 0.000 1.049 25 K CA 3.185 59.497 56.287 0.042 0.000 0.931 25 K CB -0.169 32.362 32.500 0.051 0.000 0.714 25 K HN 0.236 8.505 8.250 0.032 0.000 0.440 26 N N -2.049 116.693 118.700 0.071 0.000 2.333 26 N HA -0.111 4.674 4.740 0.075 0.000 0.178 26 N C 1.644 177.189 175.510 0.059 0.000 1.018 26 N CA 2.287 55.383 53.050 0.076 0.000 0.882 26 N CB 0.155 38.697 38.487 0.093 0.000 0.984 26 N HN 0.314 8.629 8.380 0.076 0.110 0.434 27 K N -1.696 118.718 120.400 0.023 0.000 2.108 27 K HA 0.100 4.439 4.320 0.032 0.000 0.204 27 K C 0.149 176.730 176.600 -0.032 0.000 1.036 27 K CA 0.378 56.659 56.287 -0.010 0.000 0.965 27 K CB 1.198 33.650 32.500 -0.081 0.000 0.804 27 K HN 0.258 8.390 8.250 -0.003 0.116 0.454 28 A N 0.033 122.809 122.820 -0.072 0.000 2.786 28 A HA 0.239 4.554 4.320 -0.009 0.000 0.346 28 A C -1.436 176.159 177.584 0.018 0.000 1.265 28 A CA -1.547 50.468 52.037 -0.036 0.000 0.858 28 A CB -0.345 18.605 19.000 -0.083 0.000 1.118 28 A HN -0.598 7.472 8.150 -0.133 0.000 0.482 29 H N 3.556 122.605 119.070 -0.035 0.000 5.340 29 H HA -0.433 4.255 4.556 -0.013 -0.140 0.138 29 H C -1.099 174.224 175.328 -0.008 0.000 0.452 29 H CA 1.523 57.561 56.048 -0.017 0.000 1.278 29 H CB -2.256 27.499 29.762 -0.012 0.000 1.425 29 H HN 0.375 8.744 8.280 0.149 0.000 0.998 30 L N 0.375 121.505 121.223 -0.155 0.000 2.235 30 L HA 0.364 4.587 4.340 -0.195 0.000 0.260 30 L C 0.177 176.958 176.870 -0.149 0.000 1.025 30 L CA -2.108 52.641 54.840 -0.152 0.000 0.836 30 L CB 2.638 44.665 42.059 -0.054 0.000 1.395 30 L HN -0.384 7.778 8.230 -0.079 0.021 0.443 31 I N -3.629 116.882 120.570 -0.098 0.000 2.233 31 I HA -0.145 3.974 4.170 -0.085 0.000 0.243 31 I C 0.290 176.388 176.117 -0.031 0.000 1.093 31 I CA 3.048 64.308 61.300 -0.066 0.000 1.380 31 I CB 0.637 38.610 38.000 -0.044 0.000 1.067 31 I HN -0.064 8.099 8.210 -0.079 0.000 0.413 32 S N -2.192 113.499 115.700 -0.014 0.000 2.815 32 S HA 0.342 4.969 4.470 0.012 -0.150 0.296 32 S C -1.897 172.718 174.600 0.026 0.000 1.224 32 S CA -0.659 57.547 58.200 0.010 0.000 0.938 32 S CB 1.625 64.836 63.200 0.018 0.000 1.285 32 S HN -0.825 7.475 8.310 -0.017 0.000 0.549 33 G N -0.869 107.964 108.800 0.054 0.000 2.498 33 G HA2 0.241 4.350 3.960 0.118 0.000 0.301 33 G HA3 0.241 4.245 3.960 0.072 0.000 0.301 33 G C -2.963 172.012 174.900 0.124 0.000 1.577 33 G CA 0.453 45.609 45.100 0.094 0.000 0.868 33 G HN -0.156 8.167 8.290 0.053 0.000 0.599 34 T N -0.885 113.794 114.554 0.208 0.000 2.927 34 T HA 0.529 4.934 4.350 0.091 0.000 0.286 34 T C -0.227 174.609 174.700 0.226 0.000 1.040 34 T CA -2.980 59.203 62.100 0.140 0.000 1.010 34 T CB 2.526 71.403 68.868 0.015 0.000 1.177 34 T HN -0.329 8.116 8.240 0.342 0.000 0.546 35 c N 4.286 122.928 118.600 0.069 0.000 2.520 35 c HA 0.293 5.060 4.570 0.093 -0.141 0.369 35 c C 0.190 174.279 174.090 -0.002 0.000 1.244 35 c CA 0.238 56.595 56.329 0.048 0.000 1.677 35 c CB -2.437 40.042 42.510 -0.053 0.000 2.324 35 c HN 0.504 8.741 8.230 0.011 0.000 0.557 36 H N 6.814 125.872 119.070 -0.021 0.000 3.310 36 H HA 0.057 4.545 4.556 -0.113 0.000 0.176 36 H C 0.934 176.310 175.328 0.079 0.000 1.558 36 H CA -0.779 55.223 56.048 -0.076 0.000 1.693 36 H CB 1.096 30.646 29.762 -0.353 0.000 1.226 36 H HN 0.796 9.335 8.280 0.433 0.000 0.938 37 N N 2.243 121.106 118.700 0.272 0.000 2.736 37 N HA -0.283 4.839 4.740 0.636 0.000 0.307 37 N C -0.400 175.498 175.510 0.646 0.000 1.212 37 N CA 1.555 54.868 53.050 0.438 0.000 1.158 37 N CB -2.124 36.472 38.487 0.182 0.000 1.460 37 N HN 0.248 8.717 8.380 0.148 0.000 0.514 38 W N -4.493 116.826 121.300 0.031 0.000 3.834 38 W HA -0.590 4.062 4.660 -0.014 0.000 0.320 38 W C -1.766 174.838 176.519 0.142 0.000 1.201 38 W CA 1.163 58.536 57.345 0.047 0.000 0.701 38 W CB -2.050 27.434 29.460 0.040 0.000 2.264 38 W HN 0.610 9.080 8.180 0.550 0.040 1.413 39 K N -5.443 115.159 120.400 0.338 0.000 2.430 39 K HA 0.402 4.828 4.320 0.177 0.000 0.268 39 K C -1.921 174.718 176.600 0.066 0.000 1.043 39 K CA -1.394 55.031 56.287 0.229 0.000 0.899 39 K CB 5.055 37.784 32.500 0.382 0.000 1.472 39 K HN -0.626 7.677 8.250 0.345 0.154 0.451 40 c N -0.425 118.086 118.600 -0.147 0.000 2.316 40 c HA 0.693 5.460 4.570 0.046 -0.169 0.324 40 c C -1.130 172.911 174.090 -0.082 0.000 1.226 40 c CA -0.412 55.847 56.329 -0.117 0.000 1.450 40 c CB 0.253 42.584 42.510 -0.298 0.000 2.123 40 c HN 0.613 8.734 8.230 -0.180 0.000 0.454 41 F N 4.188 123.884 119.950 -0.424 0.000 2.436 41 F HA 0.565 5.091 4.527 -0.294 -0.175 0.340 41 F C -0.844 174.822 175.800 -0.223 0.000 1.113 41 F CA -2.479 55.231 58.000 -0.484 0.000 1.022 41 F CB 1.901 40.289 39.000 -1.020 0.000 1.128 41 F HN -0.347 8.012 8.300 0.098 0.000 0.466 42 c N 2.407 121.002 118.600 -0.010 0.000 2.397 42 c HA 0.651 5.361 4.570 0.035 -0.119 0.343 42 c C -0.322 173.779 174.090 0.017 0.000 1.188 42 c CA -1.814 54.521 56.329 0.009 0.000 1.992 42 c CB 2.228 44.717 42.510 -0.034 0.000 2.358 42 c HN 1.270 9.340 8.230 -0.061 0.124 0.518 43 T N -0.924 113.640 114.554 0.017 0.000 2.824 43 T HA 0.778 5.347 4.350 -0.032 -0.239 0.280 43 T C -1.288 173.412 174.700 -0.000 0.000 0.995 43 T CA -1.527 60.572 62.100 -0.002 0.000 1.009 43 T CB 1.956 70.829 68.868 0.009 0.000 0.955 43 T HN 0.124 8.376 8.240 0.020 0.000 0.452 44 Q N 2.172 121.972 119.800 -0.000 0.000 2.423 44 Q HA 0.328 4.670 4.340 0.004 0.000 0.278 44 Q C -1.669 174.337 176.000 0.011 0.000 1.097 44 Q CA -2.359 53.458 55.803 0.023 0.000 0.809 44 Q CB 4.396 33.195 28.738 0.102 0.000 1.391 44 Q HN 0.837 8.979 8.270 -0.035 0.107 0.428 45 N N 2.561 121.266 118.700 0.009 0.000 2.475 45 N HA -0.021 4.719 4.740 0.001 0.000 0.267 45 N C -0.123 175.398 175.510 0.019 0.000 1.169 45 N CA 0.678 53.733 53.050 0.007 0.000 0.947 45 N CB -0.169 38.319 38.487 0.002 0.000 1.061 45 N HN 0.205 8.587 8.380 0.003 0.000 0.466 46 c N 0.000 118.608 118.600 0.013 0.000 2.653 46 c HA 0.000 4.584 4.570 0.024 0.000 0.325 46 c CA 0.000 56.341 56.329 0.019 0.000 1.963 46 c CB 0.000 42.527 42.510 0.029 0.000 2.134 46 c HN 0.000 8.233 8.230 0.006 0.000 0.568