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 1ozz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKLIGScVWG AVNYTSNcNA EcKRRGYKGG HcGSFANVNc WcET 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 D HA 0.000 4.730 4.640 0.151 0.000 0.175 1 D C 0.000 176.484 176.300 0.307 0.000 2.045 1 D CA 0.000 54.104 54.000 0.173 0.000 0.868 1 D CB 0.000 40.896 40.800 0.160 0.000 0.688 2 K N 2.280 122.770 120.400 0.149 0.000 2.211 2 K HA 0.419 4.822 4.320 0.138 0.000 0.275 2 K C -1.441 175.107 176.600 -0.086 0.000 1.024 2 K CA -1.489 54.815 56.287 0.027 0.000 0.887 2 K CB 1.457 33.822 32.500 -0.224 0.000 1.084 2 K HN 0.470 8.637 8.250 0.031 0.101 0.463 3 L N 7.672 128.796 121.223 -0.166 0.000 2.276 3 L HA 0.722 4.840 4.340 -0.718 -0.209 0.286 3 L C -0.217 176.456 176.870 -0.329 0.000 1.061 3 L CA -0.354 54.162 54.840 -0.539 0.000 0.807 3 L CB 1.465 43.013 42.059 -0.853 0.000 1.177 3 L HN 0.542 8.762 8.230 -0.017 0.000 0.429 4 I N 1.147 121.520 120.570 -0.327 0.000 3.554 4 I HA 0.377 4.449 4.170 -0.163 0.000 0.321 4 I C -1.785 174.221 176.117 -0.186 0.000 1.484 4 I CA -1.471 59.707 61.300 -0.204 0.000 0.975 4 I CB 0.342 38.250 38.000 -0.154 0.000 1.528 4 I HN -0.027 7.940 8.210 -0.405 0.000 0.609 5 G N -1.491 107.170 108.800 -0.232 0.000 2.384 5 G HA2 -0.015 3.957 3.960 -0.124 0.000 0.300 5 G HA3 -0.015 3.847 3.960 -0.164 0.000 0.300 5 G C -2.539 172.249 174.900 -0.186 0.000 1.582 5 G CA 0.607 45.602 45.100 -0.174 0.000 0.875 5 G HN -0.704 7.398 8.290 -0.314 0.000 0.628 6 S N 1.009 116.658 115.700 -0.085 0.000 2.499 6 S HA 0.449 4.951 4.470 -0.090 -0.085 0.279 6 S C -0.445 174.188 174.600 0.054 0.000 1.219 6 S CA 0.103 58.292 58.200 -0.019 0.000 1.062 6 S CB 1.409 64.645 63.200 0.060 0.000 0.978 6 S HN 0.368 8.526 8.310 -0.042 0.127 0.489 7 c N 5.959 124.582 118.600 0.039 0.000 2.485 7 c HA 0.179 4.911 4.570 0.009 -0.157 0.278 7 c C -0.562 173.704 174.090 0.293 0.000 1.356 7 c CA 0.203 56.584 56.329 0.087 0.000 1.747 7 c CB 0.013 42.542 42.510 0.032 0.000 2.001 7 c HN 0.771 8.880 8.230 -0.009 0.116 0.501 8 V N 0.197 120.252 119.914 0.235 0.000 2.583 8 V HA 0.018 4.268 4.120 0.217 0.000 0.287 8 V C -0.595 175.614 176.094 0.192 0.000 1.051 8 V CA -0.441 61.982 62.300 0.206 0.000 1.010 8 V CB 1.414 33.289 31.823 0.087 0.000 0.988 8 V HN -0.794 7.485 8.190 0.150 0.000 0.478 9 W N 10.119 131.272 121.300 -0.244 0.000 2.308 9 W HA -0.126 3.513 4.660 -1.701 0.000 0.324 9 W C -0.269 176.020 176.519 -0.384 0.000 1.387 9 W CA 1.723 58.604 57.345 -0.772 0.000 1.250 9 W CB 0.217 29.283 29.460 -0.656 0.000 1.257 9 W HN 0.317 8.618 8.180 0.201 0.000 0.554 10 G N 6.055 114.424 108.800 -0.719 0.000 2.612 10 G HA2 -0.343 3.147 3.960 -0.783 0.000 0.200 10 G HA3 -0.343 3.318 3.960 -0.499 0.000 0.200 10 G C -1.299 173.437 174.900 -0.273 0.000 1.053 10 G CA -0.568 44.182 45.100 -0.584 0.000 0.707 10 G HN 0.211 8.056 8.290 -0.741 0.000 0.497 11 A N 1.368 124.107 122.820 -0.134 0.000 2.425 11 A HA 0.083 4.365 4.320 -0.064 0.000 0.242 11 A C -0.322 177.256 177.584 -0.009 0.000 1.077 11 A CA -0.108 51.901 52.037 -0.046 0.000 0.781 11 A CB 0.838 19.840 19.000 0.004 0.000 1.020 11 A HN -0.479 7.536 8.150 -0.118 0.064 0.494 12 V N 0.351 120.256 119.914 -0.015 0.000 2.673 12 V HA -0.143 3.975 4.120 -0.003 0.000 0.303 12 V C -0.057 176.048 176.094 0.019 0.000 1.046 12 V CA 1.371 63.669 62.300 -0.003 0.000 1.126 12 V CB 0.809 32.622 31.823 -0.017 0.000 0.934 12 V HN 0.038 8.213 8.190 -0.025 0.000 0.487 13 N N 4.351 123.071 118.700 0.034 0.000 2.780 13 N HA -0.420 4.336 4.740 0.027 0.000 0.247 13 N C -1.444 174.102 175.510 0.060 0.000 1.076 13 N CA 1.076 54.141 53.050 0.025 0.000 0.688 13 N CB -1.391 37.082 38.487 -0.023 0.000 0.957 13 N HN 0.417 8.817 8.380 0.034 0.000 0.551 14 Y N 1.098 121.396 120.300 -0.003 0.000 2.511 14 Y HA 0.037 4.788 4.550 0.015 -0.191 0.332 14 Y C 0.334 176.252 175.900 0.029 0.000 1.177 14 Y CA 0.472 58.592 58.100 0.033 0.000 1.422 14 Y CB 0.640 39.166 38.460 0.110 0.000 1.271 14 Y HN -0.262 8.152 8.280 0.223 0.000 0.550 15 T N 8.905 123.043 114.554 -0.693 0.000 3.348 15 T HA 0.285 4.259 4.350 -0.626 0.000 0.328 15 T C -0.247 174.069 174.700 -0.641 0.000 0.913 15 T CA -1.332 60.401 62.100 -0.612 0.000 1.043 15 T CB 0.965 69.668 68.868 -0.274 0.000 1.021 15 T HN 0.726 8.623 8.240 -0.571 0.000 0.461 16 S N 7.744 122.989 115.700 -0.757 0.000 2.368 16 S HA -0.197 4.117 4.470 -0.259 0.000 0.224 16 S C 0.693 175.186 174.600 -0.178 0.000 1.029 16 S CA 1.771 59.761 58.200 -0.351 0.000 0.988 16 S CB 0.055 63.148 63.200 -0.177 0.000 0.838 16 S HN 0.425 8.194 8.310 -0.902 0.000 0.462 17 N N 3.480 122.080 118.700 -0.168 0.000 3.193 17 N HA -0.015 4.684 4.740 -0.068 0.000 0.312 17 N C 0.110 175.565 175.510 -0.092 0.000 1.261 17 N CA 0.060 53.052 53.050 -0.097 0.000 1.208 17 N CB -1.382 37.059 38.487 -0.076 0.000 1.471 17 N HN -0.083 8.171 8.380 -0.211 0.000 0.548 18 c N 2.289 120.834 118.600 -0.091 0.000 2.413 18 c HA -0.359 4.141 4.570 -0.117 0.000 0.276 18 c C 1.298 175.360 174.090 -0.046 0.000 1.236 18 c CA 3.654 59.932 56.329 -0.085 0.000 1.735 18 c CB -0.751 41.716 42.510 -0.072 0.000 2.031 18 c HN 0.406 8.505 8.230 -0.089 0.077 0.474 19 N N 0.081 118.774 118.700 -0.013 0.000 2.058 19 N HA -0.389 4.559 4.740 0.032 -0.189 0.191 19 N C 1.489 177.006 175.510 0.012 0.000 1.037 19 N CA 3.836 56.895 53.050 0.016 0.000 0.848 19 N CB -0.924 37.579 38.487 0.027 0.000 1.021 19 N HN 0.242 8.614 8.380 -0.013 0.000 0.422 20 A N -1.083 121.736 122.820 -0.002 0.000 1.933 20 A HA -0.268 4.059 4.320 0.012 0.000 0.218 20 A C 1.739 179.323 177.584 0.000 0.000 1.175 20 A CA 2.978 55.015 52.037 0.000 0.000 0.628 20 A CB -0.655 18.339 19.000 -0.011 0.000 0.814 20 A HN 0.165 8.308 8.150 -0.012 0.000 0.444 21 E N -0.828 119.360 120.200 -0.022 0.000 2.058 21 E HA -0.321 4.018 4.350 -0.019 0.000 0.194 21 E C 2.101 178.708 176.600 0.011 0.000 0.997 21 E CA 3.000 59.385 56.400 -0.024 0.000 0.801 21 E CB -0.254 29.406 29.700 -0.067 0.000 0.746 21 E HN 0.219 8.450 8.360 -0.037 0.107 0.450 22 c N -0.913 117.692 118.600 0.009 0.000 2.429 22 c HA -0.257 4.351 4.570 0.063 0.000 0.277 22 c C 2.544 176.733 174.090 0.165 0.000 1.262 22 c CA 3.529 59.898 56.329 0.067 0.000 1.733 22 c CB -1.739 40.778 42.510 0.011 0.000 2.010 22 c HN -0.297 7.923 8.230 -0.016 0.000 0.483 23 K N -0.185 120.275 120.400 0.100 0.000 2.057 23 K HA -0.108 4.565 4.320 0.107 -0.289 0.207 23 K C 2.668 179.309 176.600 0.068 0.000 1.049 23 K CA 2.789 59.128 56.287 0.086 0.000 0.931 23 K CB -0.249 32.282 32.500 0.053 0.000 0.714 23 K HN -0.339 7.950 8.250 0.065 0.000 0.440 24 R N -1.773 118.758 120.500 0.052 0.000 2.081 24 R HA -0.251 4.105 4.340 0.027 0.000 0.235 24 R C 2.257 178.586 176.300 0.049 0.000 1.131 24 R CA 2.217 58.339 56.100 0.036 0.000 0.960 24 R CB -0.306 30.006 30.300 0.021 0.000 0.856 24 R HN 0.038 8.228 8.270 0.045 0.107 0.436 25 R N -3.552 117.000 120.500 0.087 0.000 2.061 25 R HA -0.152 4.230 4.340 0.070 0.000 0.230 25 R C 1.021 177.365 176.300 0.073 0.000 1.140 25 R CA 1.787 57.954 56.100 0.112 0.000 0.940 25 R CB 0.943 31.366 30.300 0.206 0.000 0.839 25 R HN -0.043 8.286 8.270 0.097 0.000 0.429 26 G N -4.963 103.890 108.800 0.088 0.000 3.829 26 G HA2 -0.092 3.828 3.960 -0.067 0.000 0.226 26 G HA3 -0.092 3.742 3.960 -0.209 0.000 0.226 26 G C -1.483 173.218 174.900 -0.331 0.000 1.243 26 G CA -0.120 44.906 45.100 -0.124 0.000 1.211 26 G HN -0.272 8.162 8.290 0.239 0.000 0.641 27 Y N -1.853 118.457 120.300 0.016 0.000 2.545 27 Y HA 0.257 4.823 4.550 0.027 0.000 0.348 27 Y C 0.207 176.123 175.900 0.027 0.000 1.002 27 Y CA -1.727 56.388 58.100 0.026 0.000 1.039 27 Y CB 3.887 42.368 38.460 0.035 0.000 1.271 27 Y HN -0.398 8.018 8.280 0.228 0.000 0.467 28 K N 1.426 121.935 120.400 0.182 0.000 2.063 28 K HA -0.285 4.083 4.320 0.080 0.000 0.208 28 K C 0.384 177.052 176.600 0.115 0.000 1.048 28 K CA 2.260 58.615 56.287 0.114 0.000 0.928 28 K CB 0.138 32.694 32.500 0.093 0.000 0.713 28 K HN 0.464 8.833 8.250 0.199 0.000 0.442 29 G N -4.029 104.857 108.800 0.143 0.000 2.554 29 G HA2 0.144 4.161 3.960 0.095 0.000 0.306 29 G HA3 0.144 4.165 3.960 0.102 0.000 0.306 29 G C -2.791 172.178 174.900 0.115 0.000 1.320 29 G CA -0.339 44.830 45.100 0.114 0.000 0.800 29 G HN -0.882 7.518 8.290 0.184 0.000 0.481 30 G N -3.394 105.469 108.800 0.105 0.000 2.704 30 G HA2 0.641 4.787 3.960 0.095 0.000 0.293 30 G HA3 0.641 4.604 3.960 0.006 0.000 0.293 30 G C -2.395 172.595 174.900 0.150 0.000 1.421 30 G CA 0.124 45.273 45.100 0.082 0.000 0.870 30 G HN -0.094 8.256 8.290 0.100 0.000 0.492 31 H N -1.105 118.006 119.070 0.068 0.000 3.029 31 H HA 0.464 5.050 4.556 0.052 0.000 0.358 31 H C -1.113 174.297 175.328 0.138 0.000 1.129 31 H CA -1.547 54.550 56.048 0.081 0.000 1.230 31 H CB 2.606 32.413 29.762 0.075 0.000 1.827 31 H HN 0.664 8.729 8.280 -0.161 0.118 0.530 32 c N 4.038 122.695 118.600 0.096 0.000 2.637 32 c HA 0.385 5.126 4.570 0.029 -0.153 0.418 32 c C 0.148 174.373 174.090 0.224 0.000 1.319 32 c CA 0.895 57.281 56.329 0.095 0.000 1.949 32 c CB -1.617 40.936 42.510 0.072 0.000 2.639 32 c HN 0.803 9.113 8.230 0.132 0.000 0.594 33 G N 2.466 111.467 108.800 0.335 0.000 2.793 33 G HA2 0.252 4.351 3.960 0.232 0.000 0.248 33 G HA3 0.252 4.401 3.960 0.316 0.000 0.248 33 G C -2.726 172.408 174.900 0.390 0.000 1.198 33 G CA -0.193 45.108 45.100 0.336 0.000 0.865 33 G HN 0.985 9.374 8.290 0.350 0.111 0.534 34 S N -1.999 113.891 115.700 0.315 0.000 3.514 34 S HA -0.259 4.333 4.470 0.202 0.000 0.634 34 S C -0.776 173.991 174.600 0.278 0.000 2.489 34 S CA 0.822 59.228 58.200 0.342 0.000 2.771 34 S CB 0.237 63.812 63.200 0.626 0.000 0.328 34 S HN -0.208 8.177 8.310 0.125 0.000 1.714 35 F N 4.195 124.229 119.950 0.139 0.000 2.543 35 F HA -0.082 4.488 4.527 0.072 0.000 0.375 35 F C 0.342 176.194 175.800 0.088 0.000 1.075 35 F CA 0.259 58.313 58.000 0.091 0.000 1.225 35 F CB 0.198 39.242 39.000 0.074 0.000 1.099 35 F HN -0.060 8.500 8.300 0.434 0.000 0.561 36 A N 7.950 130.446 122.820 -0.540 0.000 2.798 36 A HA -0.406 3.697 4.320 -0.362 0.000 0.282 36 A C -1.268 176.215 177.584 -0.168 0.000 1.464 36 A CA 0.954 52.703 52.037 -0.481 0.000 0.844 36 A CB -1.757 16.770 19.000 -0.789 0.000 1.006 36 A HN 0.665 8.581 8.150 -0.390 0.000 0.577 37 N N -7.213 111.468 118.700 -0.031 0.000 2.721 37 N HA -0.389 4.537 4.740 0.123 -0.112 0.249 37 N C 0.334 175.874 175.510 0.051 0.000 1.072 37 N CA 1.450 54.533 53.050 0.054 0.000 0.710 37 N CB -0.882 37.631 38.487 0.044 0.000 0.993 37 N HN -0.400 7.936 8.380 -0.003 0.042 0.547 38 V N -10.533 109.410 119.914 0.049 0.000 2.951 38 V HA -0.107 4.041 4.120 0.047 0.000 0.255 38 V C -0.377 175.734 176.094 0.028 0.000 1.088 38 V CA 1.462 63.792 62.300 0.049 0.000 1.109 38 V CB 0.367 32.225 31.823 0.057 0.000 0.724 38 V HN -0.318 7.886 8.190 0.054 0.019 0.471 39 N N -0.442 118.271 118.700 0.023 0.000 2.399 39 N HA 0.185 4.794 4.740 -0.219 0.000 0.295 39 N C -2.123 173.183 175.510 -0.339 0.000 1.048 39 N CA -1.073 51.852 53.050 -0.208 0.000 0.886 39 N CB 2.984 41.280 38.487 -0.319 0.000 1.185 39 N HN -0.670 7.756 8.380 0.127 0.031 0.487 40 c N 3.808 122.130 118.600 -0.464 0.000 2.325 40 c HA 0.143 4.578 4.570 -0.225 0.000 0.347 40 c C -1.838 171.886 174.090 -0.610 0.000 1.263 40 c CA -1.161 54.938 56.329 -0.384 0.000 1.806 40 c CB -0.999 41.355 42.510 -0.260 0.000 2.405 40 c HN 0.436 8.397 8.230 -0.449 0.000 0.537 41 W N 7.158 128.252 121.300 -0.343 0.000 2.471 41 W HA 0.435 5.091 4.660 -0.273 -0.160 0.318 41 W C -0.646 175.641 176.519 -0.388 0.000 1.034 41 W CA -2.805 54.307 57.345 -0.389 0.000 1.224 41 W CB 1.287 30.465 29.460 -0.469 0.000 1.335 41 W HN 0.666 8.603 8.180 -0.212 0.116 0.452 42 c N 4.979 123.499 118.600 -0.133 0.000 2.514 42 c HA 0.150 4.772 4.570 -0.101 -0.113 0.392 42 c C 0.337 174.406 174.090 -0.035 0.000 1.294 42 c CA -0.461 55.748 56.329 -0.199 0.000 1.957 42 c CB -0.460 41.648 42.510 -0.671 0.000 2.541 42 c HN 1.291 9.303 8.230 -0.174 0.113 0.569 43 E N 6.208 126.477 120.200 0.114 0.000 2.220 43 E HA -0.029 4.438 4.350 0.196 0.000 0.272 43 E C -0.115 176.623 176.600 0.230 0.000 1.099 43 E CA 0.018 56.529 56.400 0.185 0.000 0.907 43 E CB 0.038 29.848 29.700 0.184 0.000 1.022 43 E HN 0.238 8.554 8.360 0.124 0.119 0.428 44 T N 0.000 114.688 114.554 0.223 0.000 0.000 44 T HA 0.000 4.667 4.350 0.528 0.000 0.000 44 T CA 0.000 62.277 62.100 0.295 0.000 0.000 44 T CB 0.000 68.992 68.868 0.206 0.000 0.000 44 T HN 0.000 8.344 8.240 0.173 0.000 0.000