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_S DATA FIRST_RESID 71 DATA SEQUENCE cRKEQGKFYD HLLRDcIScA SIcGQHPKQc AYFcEN 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 71 c HA 0.000 nan 4.570 nan 0.000 0.325 71 c C 0.000 174.099 174.090 0.014 0.000 1.270 71 c CA 0.000 56.336 56.329 0.011 0.000 1.963 71 c CB 0.000 42.539 42.510 0.048 0.000 2.134 72 R N 3.728 124.234 120.500 0.011 0.000 2.210 72 R HA 0.243 4.583 4.340 0.000 0.000 0.338 72 R C 1.118 177.437 176.300 0.032 0.000 1.062 72 R CA -0.215 55.897 56.100 0.019 0.000 0.902 72 R CB 1.121 31.431 30.300 0.016 0.000 1.050 72 R HN 0.628 nan 8.270 nan 0.000 0.461 73 K N 2.055 122.482 120.400 0.046 0.000 2.147 73 K HA -0.166 4.155 4.320 0.000 0.000 0.205 73 K C 1.713 178.355 176.600 0.070 0.000 1.049 73 K CA 1.299 57.626 56.287 0.065 0.000 0.936 73 K CB 0.250 32.793 32.500 0.071 0.000 0.722 73 K HN 0.587 nan 8.250 nan 0.000 0.446 74 E N 0.934 121.170 120.200 0.061 0.000 2.418 74 E HA -0.210 4.140 4.350 0.000 0.000 0.197 74 E C 0.845 177.495 176.600 0.083 0.000 1.026 74 E CA 1.152 57.596 56.400 0.073 0.000 0.862 74 E CB -0.017 29.715 29.700 0.054 0.000 0.799 74 E HN 0.377 nan 8.360 nan 0.000 0.518 75 Q N 0.184 120.019 119.800 0.059 0.000 2.246 75 Q HA 0.219 4.560 4.340 0.000 0.000 0.202 75 Q C 0.240 176.253 176.000 0.021 0.000 0.883 75 Q CA 0.261 56.094 55.803 0.050 0.000 0.952 75 Q CB 0.520 29.273 28.738 0.024 0.000 1.078 75 Q HN 0.489 nan 8.270 nan 0.000 0.493 76 G N 1.823 110.630 108.800 0.011 0.000 2.256 76 G HA2 -0.285 3.675 3.960 0.000 0.000 0.272 76 G HA3 -0.285 3.675 3.960 0.000 0.000 0.272 76 G C -0.452 174.297 174.900 -0.251 0.000 1.076 76 G CA 0.219 45.184 45.100 -0.225 0.000 0.882 76 G HN 0.209 nan 8.290 nan 0.000 0.497 77 K N -0.891 119.469 120.400 -0.066 0.000 2.385 77 K HA 0.792 5.112 4.320 0.000 0.000 0.248 77 K C -0.354 176.318 176.600 0.120 0.000 0.955 77 K CA -1.053 55.223 56.287 -0.018 0.000 0.816 77 K CB 1.926 34.393 32.500 -0.054 0.000 1.250 77 K HN 0.444 nan 8.250 nan 0.000 0.434 78 F N -1.007 118.911 119.950 -0.054 0.000 2.588 78 F HA 0.465 4.992 4.527 0.000 0.000 0.314 78 F C -1.248 174.551 175.800 -0.003 0.000 1.069 78 F CA -1.393 56.604 58.000 -0.006 0.000 0.931 78 F CB 0.699 39.697 39.000 -0.002 0.000 1.260 78 F HN 0.445 nan 8.300 nan 0.000 0.465 79 Y N 2.761 122.983 120.300 -0.130 0.000 2.404 79 Y HA 0.268 4.818 4.550 0.000 0.000 0.344 79 Y C -0.143 175.577 175.900 -0.300 0.000 0.995 79 Y CA -0.283 57.635 58.100 -0.305 0.000 1.201 79 Y CB 0.310 38.611 38.460 -0.264 0.000 1.151 79 Y HN 0.725 nan 8.280 nan 0.000 0.517 80 D N 4.685 124.545 120.400 -0.901 0.000 2.347 80 D HA 0.064 4.704 4.640 0.000 0.000 0.235 80 D C 0.334 176.328 176.300 -0.510 0.000 1.149 80 D CA 0.059 53.789 54.000 -0.449 0.000 0.850 80 D CB 0.514 41.050 40.800 -0.440 0.000 1.061 80 D HN 0.824 nan 8.370 nan 0.000 0.487 81 H N 2.158 121.200 119.070 -0.046 0.000 2.524 81 H HA -0.033 4.523 4.556 0.000 0.000 0.282 81 H C 1.527 176.856 175.328 0.002 0.000 1.016 81 H CA 0.437 56.511 56.048 0.043 0.000 1.270 81 H CB 0.578 30.423 29.762 0.139 0.000 1.394 81 H HN 0.299 nan 8.280 nan 0.000 0.568 82 L N -0.011 121.256 121.223 0.073 0.000 2.068 82 L HA -0.009 4.332 4.340 0.000 0.000 0.204 82 L C 1.528 178.382 176.870 -0.028 0.000 1.076 82 L CA 1.446 56.306 54.840 0.034 0.000 0.753 82 L CB -0.183 41.899 42.059 0.038 0.000 0.910 82 L HN 0.237 nan 8.230 nan 0.000 0.439 83 L N -0.838 120.323 121.223 -0.103 0.000 2.418 83 L HA 0.075 4.415 4.340 0.000 0.000 0.218 83 L C 0.399 177.160 176.870 -0.183 0.000 1.125 83 L CA -0.135 54.622 54.840 -0.138 0.000 0.835 83 L CB -0.218 41.737 42.059 -0.172 0.000 0.953 83 L HN 0.210 nan 8.230 nan 0.000 0.454 84 R N 1.379 121.714 120.500 -0.275 0.000 3.264 84 R HA -0.174 4.166 4.340 0.000 0.000 0.251 84 R C -0.847 175.259 176.300 -0.324 0.000 0.971 84 R CA 0.567 56.510 56.100 -0.262 0.000 0.658 84 R CB -2.381 27.919 30.300 0.001 0.000 1.095 84 R HN 0.376 nan 8.270 nan 0.000 0.443 85 D N -1.464 118.543 120.400 -0.654 0.000 2.609 85 D HA 0.208 4.848 4.640 0.000 0.000 0.239 85 D C -0.753 175.215 176.300 -0.552 0.000 1.229 85 D CA -0.422 53.335 54.000 -0.406 0.000 0.808 85 D CB 2.077 42.716 40.800 -0.269 0.000 1.448 85 D HN 0.144 nan 8.370 nan 0.000 0.433 86 c N 3.147 121.578 118.600 -0.281 0.000 2.499 86 c HA 0.553 5.124 4.570 0.000 0.000 0.386 86 c C -0.284 173.593 174.090 -0.355 0.000 1.293 86 c CA -0.434 55.728 56.329 -0.278 0.000 1.884 86 c CB -1.204 41.248 42.510 -0.097 0.000 2.509 86 c HN 0.252 nan 8.230 nan 0.000 0.566 87 I N 5.149 125.379 120.570 -0.566 0.000 2.474 87 I HA 0.284 4.454 4.170 0.000 0.000 0.294 87 I C 0.407 176.352 176.117 -0.286 0.000 1.005 87 I CA 0.091 61.106 61.300 -0.476 0.000 1.113 87 I CB 1.681 39.263 38.000 -0.696 0.000 1.289 87 I HN 0.635 nan 8.210 nan 0.000 0.436 88 S N 3.532 119.147 115.700 -0.141 0.000 2.465 88 S HA 0.127 4.597 4.470 0.000 0.000 0.279 88 S C 1.160 175.718 174.600 -0.069 0.000 1.201 88 S CA -0.504 57.631 58.200 -0.108 0.000 1.053 88 S CB 0.560 63.706 63.200 -0.090 0.000 0.953 88 S HN 0.743 nan 8.310 nan 0.000 0.488 89 c N 4.434 122.928 118.600 -0.176 0.000 2.413 89 c HA -0.073 4.497 4.570 0.000 0.000 0.277 89 c C 2.873 176.890 174.090 -0.121 0.000 1.265 89 c CA 1.105 57.321 56.329 -0.188 0.000 1.752 89 c CB -1.748 40.447 42.510 -0.524 0.000 1.998 89 c HN 0.994 nan 8.230 nan 0.000 0.489 90 A N 0.178 122.903 122.820 -0.158 0.000 1.978 90 A HA -0.167 4.153 4.320 0.000 0.000 0.220 90 A C 2.232 179.862 177.584 0.076 0.000 1.170 90 A CA 2.220 54.335 52.037 0.130 0.000 0.636 90 A CB -0.635 18.473 19.000 0.180 0.000 0.810 90 A HN 0.575 nan 8.150 nan 0.000 0.448 91 S N -0.566 115.153 115.700 0.032 0.000 2.423 91 S HA -0.052 4.418 4.470 0.000 0.000 0.231 91 S C 1.447 176.078 174.600 0.052 0.000 1.014 91 S CA 1.355 59.575 58.200 0.034 0.000 0.965 91 S CB -0.371 62.836 63.200 0.013 0.000 0.785 91 S HN 0.834 nan 8.310 nan 0.000 0.495 92 I N -2.522 118.092 120.570 0.073 0.000 4.050 92 I HA 0.403 4.574 4.170 0.000 0.000 0.327 92 I C -0.319 175.872 176.117 0.124 0.000 1.473 92 I CA -0.759 60.600 61.300 0.100 0.000 1.124 92 I CB -0.219 37.861 38.000 0.133 0.000 1.129 92 I HN -0.063 nan 8.210 nan 0.000 0.428 93 c N 3.283 121.930 118.600 0.079 0.000 2.590 93 c HA 0.438 5.008 4.570 0.000 0.000 0.411 93 c C 1.793 175.942 174.090 0.098 0.000 1.420 93 c CA 1.405 57.742 56.329 0.013 0.000 1.643 93 c CB -0.695 41.797 42.510 -0.031 0.000 2.528 93 c HN 0.968 nan 8.230 nan 0.000 0.606 94 G N 3.024 111.972 108.800 0.247 0.000 2.279 94 G HA2 -0.198 3.762 3.960 0.000 0.000 0.223 94 G HA3 -0.198 3.762 3.960 0.000 0.000 0.223 94 G C 0.336 175.352 174.900 0.192 0.000 1.015 94 G CA 0.269 45.496 45.100 0.211 0.000 0.621 94 G HN 0.711 nan 8.290 nan 0.000 0.506 95 Q N 1.255 121.175 119.800 0.200 0.000 2.129 95 Q HA 0.165 4.505 4.340 0.000 0.000 0.274 95 Q C -0.026 176.026 176.000 0.087 0.000 0.854 95 Q CA -0.362 55.496 55.803 0.092 0.000 1.123 95 Q CB 0.631 29.410 28.738 0.069 0.000 1.226 95 Q HN 0.863 nan 8.270 nan 0.000 0.454 96 H N -0.326 118.749 119.070 0.009 0.000 2.511 96 H HA 0.493 5.049 4.556 0.001 0.000 0.346 96 H C -2.461 172.836 175.328 -0.052 0.000 1.128 96 H CA -2.065 53.975 56.048 -0.014 0.000 1.342 96 H CB 0.381 30.137 29.762 -0.009 0.000 1.470 96 H HN -0.052 nan 8.280 nan 0.000 0.546 97 P HA 0.184 nan 4.420 nan 0.000 0.282 97 P C 0.711 177.896 177.300 -0.193 0.000 1.287 97 P CA -0.773 62.211 63.100 -0.193 0.000 0.792 97 P CB 1.781 33.379 31.700 -0.170 0.000 1.163 98 K N -0.421 119.890 120.400 -0.147 0.000 2.209 98 K HA -0.182 4.138 4.320 0.000 0.000 0.204 98 K C 1.917 178.473 176.600 -0.073 0.000 1.048 98 K CA 1.332 57.571 56.287 -0.080 0.000 0.940 98 K CB -0.089 32.380 32.500 -0.052 0.000 0.729 98 K HN 0.274 nan 8.250 nan 0.000 0.451 99 Q N -0.473 119.211 119.800 -0.194 0.000 2.234 99 Q HA -0.140 4.201 4.340 0.000 0.000 0.206 99 Q C 1.633 177.538 176.000 -0.158 0.000 0.980 99 Q CA 1.492 57.163 55.803 -0.219 0.000 0.869 99 Q CB 0.013 28.472 28.738 -0.464 0.000 0.912 99 Q HN 0.323 nan 8.270 nan 0.000 0.436 100 c N -0.327 118.177 118.600 -0.161 0.000 2.754 100 c HA 0.398 4.969 4.570 0.000 0.000 0.276 100 c C 2.258 176.467 174.090 0.197 0.000 1.264 100 c CA -0.319 56.023 56.329 0.021 0.000 1.700 100 c CB -1.263 41.246 42.510 -0.002 0.000 1.885 100 c HN 0.576 nan 8.230 nan 0.000 0.607 101 A N 0.574 123.524 122.820 0.215 0.000 1.865 101 A HA -0.268 4.052 4.320 0.000 0.000 0.217 101 A C 1.902 179.587 177.584 0.169 0.000 1.191 101 A CA 1.864 54.043 52.037 0.236 0.000 0.623 101 A CB -0.960 18.137 19.000 0.162 0.000 0.826 101 A HN 0.610 nan 8.150 nan 0.000 0.444 102 Y N -1.144 119.209 120.300 0.087 0.000 2.145 102 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 102 Y C 2.076 178.016 175.900 0.066 0.000 1.145 102 Y CA 2.018 60.157 58.100 0.065 0.000 1.148 102 Y CB -0.533 37.966 38.460 0.064 0.000 0.981 102 Y HN 0.336 nan 8.280 nan 0.000 0.507 103 F N -0.189 119.781 119.950 0.033 0.000 2.095 103 F HA -0.278 4.250 4.527 0.001 0.000 0.298 103 F C 2.261 177.954 175.800 -0.178 0.000 1.104 103 F CA 1.986 59.954 58.000 -0.053 0.000 1.232 103 F CB -0.814 38.203 39.000 0.027 0.000 0.987 103 F HN 0.137 nan 8.300 nan 0.000 0.475 104 c N 0.029 118.633 118.600 0.006 0.000 2.485 104 c HA -0.024 4.546 4.570 0.000 0.000 0.277 104 c C 2.510 176.453 174.090 -0.245 0.000 1.376 104 c CA 0.695 56.903 56.329 -0.201 0.000 1.759 104 c CB -0.987 41.134 42.510 -0.648 0.000 1.970 104 c HN 0.496 nan 8.230 nan 0.000 0.509 105 E N 0.510 120.588 120.200 -0.204 0.000 2.230 105 E HA 0.017 4.368 4.350 0.000 0.000 0.192 105 E C 0.548 177.005 176.600 -0.240 0.000 0.987 105 E CA 0.420 56.723 56.400 -0.162 0.000 0.841 105 E CB 0.113 29.765 29.700 -0.081 0.000 0.783 105 E HN 0.686 nan 8.360 nan 0.000 0.481 106 N N 0.000 118.463 118.700 -0.394 0.000 1.763 106 N HA 0.000 4.740 4.740 0.000 0.000 0.220 106 N CA 0.000 52.793 53.050 -0.428 0.000 0.885 106 N CB 0.000 38.064 38.487 -0.705 0.000 1.341 106 N HN 0.000 nan 8.380 nan 0.000 0.667