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 1xu1_1_R DATA FIRST_RESID 68 DATA SEQUENCE SLScRKEQGK FYDHLLRDcI ScASIcGQHP KQcAYFcE 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 68 S HA 0.000 nan 4.470 nan 0.000 0.327 68 S C 0.000 174.595 174.600 -0.008 0.000 1.055 68 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 68 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 69 L N 2.453 123.670 121.223 -0.010 0.000 2.350 69 L HA 0.900 5.240 4.340 0.001 0.000 0.275 69 L C -0.290 176.575 176.870 -0.007 0.000 1.099 69 L CA -0.123 54.712 54.840 -0.008 0.000 0.808 69 L CB 1.578 43.633 42.059 -0.008 0.000 1.149 69 L HN 0.563 nan 8.230 nan 0.000 0.442 70 S N 3.558 119.257 115.700 -0.002 0.000 2.532 70 S HA 0.547 5.017 4.470 0.001 0.000 0.299 70 S C -0.995 173.609 174.600 0.007 0.000 1.105 70 S CA -0.568 57.634 58.200 0.004 0.000 1.018 70 S CB 1.334 64.538 63.200 0.007 0.000 1.021 70 S HN 0.863 nan 8.310 nan 0.000 0.483 71 c N 6.827 125.439 118.600 0.021 0.000 3.418 71 c HA 0.558 5.128 4.570 0.001 0.000 0.238 71 c C -0.801 173.327 174.090 0.063 0.000 1.205 71 c CA -0.543 55.806 56.329 0.033 0.000 1.376 71 c CB -0.902 41.639 42.510 0.051 0.000 1.826 71 c HN 0.822 nan 8.230 nan 0.000 0.513 72 R N 2.656 123.189 120.500 0.056 0.000 2.338 72 R HA 0.257 4.598 4.340 0.001 0.000 0.317 72 R C 1.358 177.717 176.300 0.097 0.000 0.968 72 R CA -0.342 55.805 56.100 0.078 0.000 0.849 72 R CB 1.451 31.791 30.300 0.066 0.000 1.128 72 R HN 0.823 nan 8.270 nan 0.000 0.448 73 K N 1.465 121.945 120.400 0.133 0.000 2.209 73 K HA -0.156 4.164 4.320 0.001 0.000 0.204 73 K C 0.339 177.077 176.600 0.231 0.000 1.048 73 K CA 1.530 57.915 56.287 0.163 0.000 0.940 73 K CB 0.187 32.783 32.500 0.160 0.000 0.729 73 K HN 0.378 nan 8.250 nan 0.000 0.451 74 E N 1.003 121.343 120.200 0.235 0.000 2.338 74 E HA -0.089 4.261 4.350 0.001 0.000 0.197 74 E C 0.909 177.721 176.600 0.353 0.000 1.007 74 E CA 0.888 57.513 56.400 0.374 0.000 0.849 74 E CB 0.171 29.991 29.700 0.200 0.000 0.774 74 E HN 0.457 nan 8.360 nan 0.000 0.506 75 Q N -0.931 118.978 119.800 0.182 0.000 2.175 75 Q HA 0.255 4.595 4.340 0.001 0.000 0.225 75 Q C 0.170 176.095 176.000 -0.125 0.000 0.837 75 Q CA 0.188 56.056 55.803 0.109 0.000 1.032 75 Q CB 1.349 30.129 28.738 0.070 0.000 1.137 75 Q HN 0.277 nan 8.270 nan 0.000 0.483 76 G N 1.588 110.186 108.800 -0.337 0.000 2.160 76 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 76 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 76 G C -0.291 174.307 174.900 -0.504 0.000 1.022 76 G CA 0.092 44.520 45.100 -1.120 0.000 0.741 76 G HN 0.206 nan 8.290 nan 0.000 0.508 77 K N -0.875 119.429 120.400 -0.160 0.000 2.502 77 K HA 0.735 5.056 4.320 0.001 0.000 0.257 77 K C -0.668 176.015 176.600 0.138 0.000 0.938 77 K CA -0.967 55.290 56.287 -0.049 0.000 0.819 77 K CB 2.131 34.582 32.500 -0.083 0.000 1.333 77 K HN 0.507 nan 8.250 nan 0.000 0.434 78 F N -1.039 118.884 119.950 -0.045 0.000 2.613 78 F HA 0.428 4.955 4.527 0.000 0.000 0.310 78 F C -1.397 174.402 175.800 -0.001 0.000 1.085 78 F CA -1.354 56.649 58.000 0.006 0.000 0.945 78 F CB 0.689 39.701 39.000 0.020 0.000 1.298 78 F HN 0.461 nan 8.300 nan 0.000 0.455 79 Y N 2.958 123.225 120.300 -0.054 0.000 2.436 79 Y HA 0.260 4.810 4.550 0.000 0.000 0.343 79 Y C -0.014 175.783 175.900 -0.171 0.000 1.008 79 Y CA -0.177 57.789 58.100 -0.224 0.000 1.241 79 Y CB 0.230 38.552 38.460 -0.229 0.000 1.153 79 Y HN 0.727 nan 8.280 nan 0.000 0.521 80 D N 4.791 124.743 120.400 -0.746 0.000 2.339 80 D HA 0.046 4.687 4.640 0.001 0.000 0.241 80 D C 0.273 176.300 176.300 -0.454 0.000 1.183 80 D CA 0.102 53.906 54.000 -0.326 0.000 0.859 80 D CB 0.500 41.098 40.800 -0.337 0.000 1.067 80 D HN 0.812 nan 8.370 nan 0.000 0.484 81 H N 2.204 121.279 119.070 0.007 0.000 2.555 81 H HA 0.001 4.558 4.556 0.001 0.000 0.269 81 H C 1.454 176.803 175.328 0.035 0.000 0.988 81 H CA 0.283 56.386 56.048 0.092 0.000 1.178 81 H CB 0.627 30.499 29.762 0.183 0.000 1.373 81 H HN 0.302 nan 8.280 nan 0.000 0.588 82 L N -0.099 121.181 121.223 0.095 0.000 2.102 82 L HA 0.018 4.358 4.340 0.001 0.000 0.202 82 L C 1.486 178.351 176.870 -0.008 0.000 1.076 82 L CA 1.426 56.298 54.840 0.053 0.000 0.761 82 L CB -0.172 41.918 42.059 0.053 0.000 0.921 82 L HN 0.227 nan 8.230 nan 0.000 0.444 83 L N -0.713 120.464 121.223 -0.076 0.000 2.418 83 L HA 0.078 4.418 4.340 0.001 0.000 0.218 83 L C 0.372 177.142 176.870 -0.166 0.000 1.125 83 L CA -0.096 54.675 54.840 -0.116 0.000 0.835 83 L CB -0.209 41.762 42.059 -0.147 0.000 0.953 83 L HN 0.246 nan 8.230 nan 0.000 0.454 84 R N 1.268 121.615 120.500 -0.253 0.000 3.332 84 R HA -0.170 4.170 4.340 0.001 0.000 0.263 84 R C -0.790 175.299 176.300 -0.351 0.000 1.053 84 R CA 0.579 56.527 56.100 -0.252 0.000 0.705 84 R CB -2.376 27.921 30.300 -0.006 0.000 1.166 84 R HN 0.421 nan 8.270 nan 0.000 0.427 85 D N -1.633 118.354 120.400 -0.688 0.000 2.623 85 D HA 0.200 4.840 4.640 0.001 0.000 0.241 85 D C -0.857 175.078 176.300 -0.608 0.000 1.241 85 D CA -0.466 53.260 54.000 -0.458 0.000 0.788 85 D CB 1.568 42.211 40.800 -0.263 0.000 1.413 85 D HN 0.143 nan 8.370 nan 0.000 0.429 86 c N 3.297 121.713 118.600 -0.307 0.000 2.576 86 c HA 0.567 5.137 4.570 0.001 0.000 0.401 86 c C -0.310 173.556 174.090 -0.373 0.000 1.314 86 c CA -0.385 55.767 56.329 -0.295 0.000 1.855 86 c CB -1.341 41.105 42.510 -0.106 0.000 2.537 86 c HN 0.270 nan 8.230 nan 0.000 0.578 87 I N 5.624 125.844 120.570 -0.584 0.000 2.474 87 I HA 0.249 4.419 4.170 0.001 0.000 0.294 87 I C 0.417 176.318 176.117 -0.359 0.000 1.005 87 I CA 0.097 61.082 61.300 -0.525 0.000 1.113 87 I CB 1.656 39.173 38.000 -0.805 0.000 1.289 87 I HN 0.694 nan 8.210 nan 0.000 0.436 88 S N 3.834 119.421 115.700 -0.188 0.000 2.481 88 S HA 0.079 4.549 4.470 0.001 0.000 0.276 88 S C 1.259 175.832 174.600 -0.046 0.000 1.247 88 S CA -0.467 57.656 58.200 -0.129 0.000 1.053 88 S CB 0.375 63.514 63.200 -0.103 0.000 0.925 88 S HN 0.745 nan 8.310 nan 0.000 0.491 89 c N 4.636 123.200 118.600 -0.060 0.000 2.413 89 c HA -0.098 4.472 4.570 0.001 0.000 0.277 89 c C 2.903 177.023 174.090 0.049 0.000 1.265 89 c CA 1.110 57.456 56.329 0.028 0.000 1.752 89 c CB -1.814 40.647 42.510 -0.082 0.000 1.998 89 c HN 1.005 nan 8.230 nan 0.000 0.489 90 A N 1.084 123.913 122.820 0.016 0.000 1.978 90 A HA -0.179 4.142 4.320 0.001 0.000 0.220 90 A C 2.260 179.891 177.584 0.077 0.000 1.170 90 A CA 2.285 54.406 52.037 0.139 0.000 0.636 90 A CB -0.771 18.329 19.000 0.168 0.000 0.810 90 A HN 0.740 nan 8.150 nan 0.000 0.448 91 S N -0.171 115.555 115.700 0.043 0.000 2.515 91 S HA 0.024 4.495 4.470 0.001 0.000 0.231 91 S C 1.297 175.929 174.600 0.054 0.000 0.987 91 S CA 0.997 59.218 58.200 0.035 0.000 0.936 91 S CB -0.581 62.624 63.200 0.009 0.000 0.766 91 S HN 0.982 nan 8.310 nan 0.000 0.528 92 I N -2.416 118.204 120.570 0.084 0.000 4.102 92 I HA 0.488 4.658 4.170 0.001 0.000 0.325 92 I C -0.256 175.947 176.117 0.144 0.000 1.471 92 I CA -1.005 60.362 61.300 0.111 0.000 1.133 92 I CB -0.321 37.766 38.000 0.146 0.000 1.184 92 I HN 0.003 nan 8.210 nan 0.000 0.451 93 c N 3.290 121.953 118.600 0.104 0.000 2.596 93 c HA 0.426 4.996 4.570 0.001 0.000 0.414 93 c C 1.833 176.024 174.090 0.169 0.000 1.396 93 c CA 1.505 57.881 56.329 0.077 0.000 1.698 93 c CB -0.612 41.892 42.510 -0.011 0.000 2.572 93 c HN 0.969 nan 8.230 nan 0.000 0.604 94 G N 2.905 111.925 108.800 0.366 0.000 2.279 94 G HA2 -0.210 3.751 3.960 0.001 0.000 0.223 94 G HA3 -0.210 3.751 3.960 0.001 0.000 0.223 94 G C 0.340 175.329 174.900 0.148 0.000 1.015 94 G CA 0.320 45.560 45.100 0.234 0.000 0.621 94 G HN 0.723 nan 8.290 nan 0.000 0.506 95 Q N 1.312 121.209 119.800 0.161 0.000 2.129 95 Q HA 0.173 4.514 4.340 0.001 0.000 0.274 95 Q C 0.007 176.046 176.000 0.065 0.000 0.854 95 Q CA -0.359 55.479 55.803 0.058 0.000 1.123 95 Q CB 0.526 29.299 28.738 0.058 0.000 1.226 95 Q HN 0.869 nan 8.270 nan 0.000 0.454 96 H N -0.522 118.561 119.070 0.020 0.000 2.481 96 H HA 0.506 5.062 4.556 0.001 0.000 0.339 96 H C -2.446 172.858 175.328 -0.041 0.000 1.131 96 H CA -2.105 53.947 56.048 0.006 0.000 1.301 96 H CB 0.484 30.256 29.762 0.018 0.000 1.476 96 H HN -0.040 nan 8.280 nan 0.000 0.529 97 P HA 0.152 nan 4.420 nan 0.000 0.282 97 P C 0.757 177.983 177.300 -0.123 0.000 1.287 97 P CA -0.756 62.252 63.100 -0.153 0.000 0.792 97 P CB 1.824 33.400 31.700 -0.206 0.000 1.163 98 K N -0.319 120.014 120.400 -0.112 0.000 2.211 98 K HA -0.205 4.115 4.320 0.001 0.000 0.204 98 K C 1.934 178.506 176.600 -0.048 0.000 1.047 98 K CA 1.512 57.770 56.287 -0.049 0.000 0.935 98 K CB -0.061 32.416 32.500 -0.039 0.000 0.728 98 K HN 0.313 nan 8.250 nan 0.000 0.452 99 Q N -0.483 119.213 119.800 -0.174 0.000 2.181 99 Q HA -0.152 4.188 4.340 0.001 0.000 0.205 99 Q C 1.815 177.767 176.000 -0.080 0.000 0.980 99 Q CA 1.577 57.272 55.803 -0.182 0.000 0.862 99 Q CB -0.038 28.429 28.738 -0.452 0.000 0.905 99 Q HN 0.322 nan 8.270 nan 0.000 0.429 100 c N -0.329 118.223 118.600 -0.080 0.000 2.697 100 c HA 0.359 4.930 4.570 0.001 0.000 0.267 100 c C 2.334 176.501 174.090 0.128 0.000 1.278 100 c CA -0.256 56.105 56.329 0.054 0.000 1.708 100 c CB -1.258 41.281 42.510 0.049 0.000 1.860 100 c HN 0.581 nan 8.230 nan 0.000 0.589 101 A N 0.631 123.564 122.820 0.187 0.000 1.883 101 A HA -0.263 4.058 4.320 0.001 0.000 0.217 101 A C 1.910 179.591 177.584 0.163 0.000 1.186 101 A CA 1.900 54.055 52.037 0.197 0.000 0.624 101 A CB -0.944 18.155 19.000 0.165 0.000 0.822 101 A HN 0.599 nan 8.150 nan 0.000 0.444 102 Y N -0.793 119.550 120.300 0.071 0.000 2.097 102 Y HA -0.248 4.303 4.550 0.001 0.000 0.282 102 Y C 2.041 177.982 175.900 0.068 0.000 1.152 102 Y CA 1.896 60.035 58.100 0.066 0.000 1.136 102 Y CB -0.897 37.613 38.460 0.084 0.000 0.975 102 Y HN 0.318 nan 8.280 nan 0.000 0.498 103 F N -0.448 119.362 119.950 -0.232 0.000 2.163 103 F HA -0.147 4.380 4.527 0.001 0.000 0.297 103 F C 2.360 177.998 175.800 -0.270 0.000 1.094 103 F CA 1.744 59.539 58.000 -0.342 0.000 1.290 103 F CB -0.639 38.264 39.000 -0.163 0.000 1.017 103 F HN 0.170 nan 8.300 nan 0.000 0.483 104 c N -0.030 118.508 118.600 -0.104 0.000 2.492 104 c HA 0.031 4.601 4.570 0.001 0.000 0.279 104 c C 1.375 175.327 174.090 -0.231 0.000 1.335 104 c CA -0.086 56.090 56.329 -0.255 0.000 1.734 104 c CB -0.987 41.103 42.510 -0.701 0.000 2.027 104 c HN 0.345 nan 8.230 nan 0.000 0.496 105 E N 0.000 120.109 120.200 -0.151 0.000 0.000 105 E HA 0.000 4.350 4.350 0.001 0.000 0.000 105 E CA 0.000 56.357 56.400 -0.071 0.000 0.000 105 E CB 0.000 29.709 29.700 0.016 0.000 0.000 105 E HN 0.000 nan 8.360 nan 0.000 0.000