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_T DATA FIRST_RESID 71 DATA SEQUENCE cRKEQGKFYD HLLRDcIScA SIcGQHPKQc AYFcENKLR 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 0.000 174.105 174.090 0.025 0.000 1.270 71 c CA 0.000 56.336 56.329 0.012 0.000 1.963 71 c CB 0.000 42.529 42.510 0.032 0.000 2.134 72 R N 1.216 121.728 120.500 0.021 0.000 2.438 72 R HA 0.473 4.813 4.340 0.001 0.000 0.287 72 R C 0.866 177.193 176.300 0.046 0.000 1.077 72 R CA 0.461 56.579 56.100 0.031 0.000 1.034 72 R CB 0.226 30.541 30.300 0.025 0.000 0.993 72 R HN 0.592 nan 8.270 nan 0.000 0.459 73 K N 0.722 121.157 120.400 0.059 0.000 2.362 73 K HA -0.141 4.180 4.320 0.001 0.000 0.200 73 K C 1.855 178.508 176.600 0.087 0.000 1.046 73 K CA 1.912 58.246 56.287 0.077 0.000 0.952 73 K CB 0.300 32.841 32.500 0.069 0.000 0.753 73 K HN 0.888 nan 8.250 nan 0.000 0.466 74 E N -1.260 118.982 120.200 0.071 0.000 2.274 74 E HA -0.175 4.175 4.350 0.001 0.000 0.194 74 E C 1.526 178.187 176.600 0.101 0.000 0.996 74 E CA 1.078 57.529 56.400 0.085 0.000 0.840 74 E CB -0.134 29.600 29.700 0.057 0.000 0.772 74 E HN 0.314 nan 8.360 nan 0.000 0.491 75 Q N 1.258 121.101 119.800 0.072 0.000 2.246 75 Q HA 0.334 4.674 4.340 0.001 0.000 0.202 75 Q C 1.324 177.335 176.000 0.019 0.000 0.883 75 Q CA 0.508 56.346 55.803 0.058 0.000 0.952 75 Q CB -0.151 28.604 28.738 0.028 0.000 1.078 75 Q HN 0.584 nan 8.270 nan 0.000 0.493 76 G N 0.870 109.678 108.800 0.013 0.000 2.246 76 G HA2 -0.231 3.729 3.960 0.001 0.000 0.273 76 G HA3 -0.231 3.729 3.960 0.001 0.000 0.273 76 G C -0.004 174.761 174.900 -0.225 0.000 1.055 76 G CA 0.569 45.520 45.100 -0.249 0.000 0.851 76 G HN 0.527 nan 8.290 nan 0.000 0.500 77 K N -0.837 119.539 120.400 -0.040 0.000 2.375 77 K HA 0.779 5.099 4.320 0.001 0.000 0.249 77 K C -0.420 176.266 176.600 0.143 0.000 0.942 77 K CA -0.948 55.341 56.287 0.003 0.000 0.806 77 K CB 2.004 34.479 32.500 -0.041 0.000 1.227 77 K HN 0.449 nan 8.250 nan 0.000 0.430 78 F N -0.979 118.946 119.950 -0.042 0.000 2.613 78 F HA 0.430 4.957 4.527 0.000 0.000 0.310 78 F C -1.458 174.347 175.800 0.008 0.000 1.085 78 F CA -1.384 56.617 58.000 0.002 0.000 0.945 78 F CB 0.681 39.684 39.000 0.005 0.000 1.298 78 F HN 0.439 nan 8.300 nan 0.000 0.455 79 Y N 2.607 122.856 120.300 -0.086 0.000 2.350 79 Y HA 0.314 4.864 4.550 0.000 0.000 0.340 79 Y C -0.253 175.508 175.900 -0.231 0.000 1.006 79 Y CA -0.342 57.599 58.100 -0.267 0.000 1.166 79 Y CB 0.450 38.762 38.460 -0.248 0.000 1.168 79 Y HN 0.738 nan 8.280 nan 0.000 0.502 80 D N 4.673 124.604 120.400 -0.782 0.000 2.347 80 D HA 0.068 4.709 4.640 0.001 0.000 0.235 80 D C 0.276 176.266 176.300 -0.517 0.000 1.149 80 D CA 0.065 53.826 54.000 -0.397 0.000 0.850 80 D CB 0.561 41.140 40.800 -0.370 0.000 1.061 80 D HN 0.836 nan 8.370 nan 0.000 0.487 81 H N 2.169 121.211 119.070 -0.046 0.000 2.546 81 H HA -0.022 4.534 4.556 0.000 0.000 0.277 81 H C 1.508 176.838 175.328 0.003 0.000 1.004 81 H CA 0.356 56.433 56.048 0.047 0.000 1.231 81 H CB 0.591 30.443 29.762 0.150 0.000 1.382 81 H HN 0.298 nan 8.280 nan 0.000 0.580 82 L N 0.006 121.271 121.223 0.069 0.000 2.068 82 L HA -0.006 4.335 4.340 0.001 0.000 0.204 82 L C 1.518 178.369 176.870 -0.031 0.000 1.076 82 L CA 1.454 56.313 54.840 0.031 0.000 0.753 82 L CB -0.196 41.883 42.059 0.033 0.000 0.910 82 L HN 0.235 nan 8.230 nan 0.000 0.439 83 L N -0.795 120.364 121.223 -0.107 0.000 2.418 83 L HA 0.071 4.411 4.340 0.001 0.000 0.218 83 L C 0.426 177.182 176.870 -0.190 0.000 1.125 83 L CA -0.118 54.637 54.840 -0.142 0.000 0.835 83 L CB -0.239 41.713 42.059 -0.178 0.000 0.953 83 L HN 0.218 nan 8.230 nan 0.000 0.454 84 R N 1.329 121.656 120.500 -0.288 0.000 3.333 84 R HA -0.181 4.160 4.340 0.001 0.000 0.256 84 R C -0.801 175.282 176.300 -0.362 0.000 1.010 84 R CA 0.594 56.516 56.100 -0.296 0.000 0.680 84 R CB -2.375 27.920 30.300 -0.008 0.000 1.102 84 R HN 0.391 nan 8.270 nan 0.000 0.440 85 D N -1.537 118.458 120.400 -0.675 0.000 2.623 85 D HA 0.301 4.941 4.640 0.001 0.000 0.241 85 D C -0.671 175.315 176.300 -0.524 0.000 1.241 85 D CA -0.413 53.344 54.000 -0.404 0.000 0.788 85 D CB 1.629 42.275 40.800 -0.258 0.000 1.413 85 D HN 0.102 nan 8.370 nan 0.000 0.429 86 c N 2.142 120.576 118.600 -0.277 0.000 2.435 86 c HA 0.584 5.154 4.570 0.001 0.000 0.375 86 c C -0.059 173.814 174.090 -0.362 0.000 1.281 86 c CA -0.573 55.583 56.329 -0.288 0.000 1.963 86 c CB -0.673 41.770 42.510 -0.112 0.000 2.490 86 c HN 0.247 nan 8.230 nan 0.000 0.557 87 I N 2.956 123.185 120.570 -0.568 0.000 2.509 87 I HA 0.298 4.468 4.170 0.001 0.000 0.293 87 I C 0.280 176.206 176.117 -0.320 0.000 1.020 87 I CA 0.020 61.024 61.300 -0.494 0.000 1.088 87 I CB 1.760 39.323 38.000 -0.729 0.000 1.267 87 I HN 0.607 nan 8.210 nan 0.000 0.430 88 S N 3.545 119.151 115.700 -0.157 0.000 2.465 88 S HA 0.136 4.606 4.470 0.001 0.000 0.279 88 S C 1.212 175.765 174.600 -0.079 0.000 1.201 88 S CA -0.473 57.657 58.200 -0.117 0.000 1.053 88 S CB 0.572 63.710 63.200 -0.102 0.000 0.953 88 S HN 0.733 nan 8.310 nan 0.000 0.488 89 c N 4.401 122.894 118.600 -0.178 0.000 2.403 89 c HA -0.096 4.474 4.570 0.001 0.000 0.279 89 c C 2.848 176.824 174.090 -0.190 0.000 1.269 89 c CA 1.163 57.347 56.329 -0.242 0.000 1.774 89 c CB -1.823 40.303 42.510 -0.640 0.000 1.993 89 c HN 0.987 nan 8.230 nan 0.000 0.496 90 A N -0.102 122.574 122.820 -0.240 0.000 2.067 90 A HA -0.106 4.215 4.320 0.001 0.000 0.219 90 A C 2.211 179.829 177.584 0.056 0.000 1.158 90 A CA 1.865 53.932 52.037 0.050 0.000 0.661 90 A CB -0.482 18.572 19.000 0.091 0.000 0.801 90 A HN 0.562 nan 8.150 nan 0.000 0.452 91 S N -0.582 115.127 115.700 0.016 0.000 2.453 91 S HA 0.009 4.479 4.470 0.001 0.000 0.231 91 S C 1.329 175.962 174.600 0.055 0.000 1.005 91 S CA 1.258 59.475 58.200 0.030 0.000 0.949 91 S CB -0.292 62.913 63.200 0.008 0.000 0.774 91 S HN 0.842 nan 8.310 nan 0.000 0.510 92 I N -2.872 117.745 120.570 0.079 0.000 3.994 92 I HA 0.416 4.586 4.170 0.001 0.000 0.323 92 I C -0.430 175.780 176.117 0.156 0.000 1.501 92 I CA -0.786 60.580 61.300 0.111 0.000 1.112 92 I CB -0.239 37.841 38.000 0.134 0.000 1.254 92 I HN -0.075 nan 8.210 nan 0.000 0.495 93 c N 3.039 121.718 118.600 0.131 0.000 2.642 93 c HA 0.468 5.039 4.570 0.001 0.000 0.420 93 c C 1.867 176.083 174.090 0.210 0.000 1.349 93 c CA 1.432 57.842 56.329 0.134 0.000 1.821 93 c CB -0.426 42.118 42.510 0.056 0.000 2.637 93 c HN 0.974 nan 8.230 nan 0.000 0.605 94 G N 2.692 111.726 108.800 0.391 0.000 2.258 94 G HA2 -0.219 3.741 3.960 0.001 0.000 0.233 94 G HA3 -0.219 3.741 3.960 0.001 0.000 0.233 94 G C 0.308 175.278 174.900 0.116 0.000 1.006 94 G CA 0.402 45.632 45.100 0.217 0.000 0.620 94 G HN 0.746 nan 8.290 nan 0.000 0.511 95 Q N 1.111 120.995 119.800 0.141 0.000 2.106 95 Q HA 0.164 4.504 4.340 0.001 0.000 0.273 95 Q C -0.092 175.935 176.000 0.045 0.000 0.853 95 Q CA -0.334 55.494 55.803 0.040 0.000 1.118 95 Q CB 0.604 29.373 28.738 0.052 0.000 1.240 95 Q HN 0.875 nan 8.270 nan 0.000 0.445 96 H N -0.512 118.568 119.070 0.016 0.000 2.472 96 H HA 0.527 5.084 4.556 0.001 0.000 0.335 96 H C -2.446 172.858 175.328 -0.039 0.000 1.136 96 H CA -2.106 53.940 56.048 -0.004 0.000 1.264 96 H CB 0.681 30.443 29.762 -0.000 0.000 1.486 96 H HN -0.043 nan 8.280 nan 0.000 0.517 97 P HA 0.132 nan 4.420 nan 0.000 0.279 97 P C 0.737 177.992 177.300 -0.075 0.000 1.282 97 P CA -0.712 62.329 63.100 -0.099 0.000 0.788 97 P CB 1.822 33.447 31.700 -0.126 0.000 1.139 98 K N -0.368 119.988 120.400 -0.072 0.000 2.209 98 K HA -0.195 4.125 4.320 0.001 0.000 0.204 98 K C 1.941 178.510 176.600 -0.052 0.000 1.048 98 K CA 1.448 57.720 56.287 -0.025 0.000 0.940 98 K CB -0.040 32.450 32.500 -0.017 0.000 0.729 98 K HN 0.315 nan 8.250 nan 0.000 0.451 99 Q N -0.636 119.048 119.800 -0.194 0.000 2.226 99 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 99 Q C 1.734 177.600 176.000 -0.223 0.000 0.975 99 Q CA 1.341 56.986 55.803 -0.263 0.000 0.866 99 Q CB 0.048 28.451 28.738 -0.559 0.000 0.915 99 Q HN 0.305 nan 8.270 nan 0.000 0.440 100 c N -0.494 117.973 118.600 -0.222 0.000 2.791 100 c HA 0.384 4.954 4.570 0.001 0.000 0.270 100 c C 2.348 176.462 174.090 0.039 0.000 1.257 100 c CA -0.237 56.050 56.329 -0.071 0.000 1.699 100 c CB -1.041 41.410 42.510 -0.098 0.000 1.904 100 c HN 0.591 nan 8.230 nan 0.000 0.603 101 A N 0.337 123.230 122.820 0.123 0.000 1.883 101 A HA -0.271 4.049 4.320 0.001 0.000 0.217 101 A C 1.888 179.526 177.584 0.089 0.000 1.186 101 A CA 1.859 53.982 52.037 0.144 0.000 0.624 101 A CB -0.903 18.195 19.000 0.163 0.000 0.822 101 A HN 0.639 nan 8.150 nan 0.000 0.444 102 Y N -1.101 119.222 120.300 0.037 0.000 2.145 102 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 102 Y C 2.062 177.981 175.900 0.031 0.000 1.145 102 Y CA 2.073 60.192 58.100 0.032 0.000 1.148 102 Y CB -0.518 37.968 38.460 0.043 0.000 0.981 102 Y HN 0.342 nan 8.280 nan 0.000 0.507 103 F N 0.034 120.014 119.950 0.051 0.000 2.095 103 F HA -0.282 4.246 4.527 0.001 0.000 0.298 103 F C 2.295 177.998 175.800 -0.162 0.000 1.104 103 F CA 1.976 59.958 58.000 -0.031 0.000 1.232 103 F CB -0.930 38.083 39.000 0.021 0.000 0.987 103 F HN 0.137 nan 8.300 nan 0.000 0.475 104 c N 0.066 118.655 118.600 -0.020 0.000 2.432 104 c HA -0.100 4.471 4.570 0.001 0.000 0.280 104 c C 2.610 176.556 174.090 -0.241 0.000 1.353 104 c CA 1.176 57.393 56.329 -0.188 0.000 1.766 104 c CB -1.073 41.130 42.510 -0.511 0.000 1.924 104 c HN 0.589 nan 8.230 nan 0.000 0.509 105 E N 1.529 121.586 120.200 -0.238 0.000 2.107 105 E HA -0.082 4.268 4.350 0.001 0.000 0.191 105 E C 1.582 178.001 176.600 -0.302 0.000 0.982 105 E CA 1.284 57.548 56.400 -0.227 0.000 0.809 105 E CB -0.170 29.407 29.700 -0.206 0.000 0.756 105 E HN 0.566 nan 8.360 nan 0.000 0.459 106 N N -0.109 118.325 118.700 -0.444 0.000 2.187 106 N HA 0.004 4.745 4.740 0.001 0.000 0.212 106 N C 0.828 176.090 175.510 -0.414 0.000 1.152 106 N CA 0.208 52.991 53.050 -0.446 0.000 0.872 106 N CB 0.380 38.472 38.487 -0.659 0.000 1.025 106 N HN 0.291 nan 8.380 nan 0.000 0.514 107 K N 0.707 120.797 120.400 -0.517 0.000 2.209 107 K HA -0.023 4.298 4.320 0.001 0.000 0.204 107 K C 1.138 177.554 176.600 -0.307 0.000 1.048 107 K CA 0.971 56.907 56.287 -0.585 0.000 0.940 107 K CB -0.016 32.015 32.500 -0.781 0.000 0.729 107 K HN 0.107 nan 8.250 nan 0.000 0.451 108 L N 1.249 122.336 121.223 -0.226 0.000 2.910 108 L HA 0.239 4.580 4.340 0.001 0.000 0.252 108 L C 0.621 177.421 176.870 -0.117 0.000 1.195 108 L CA -0.559 54.197 54.840 -0.141 0.000 1.003 108 L CB 0.286 42.280 42.059 -0.107 0.000 1.328 108 L HN 0.091 nan 8.230 nan 0.000 0.540 109 R N 0.000 120.417 120.500 -0.138 0.000 2.786 109 R HA 0.000 4.340 4.340 0.001 0.000 0.208 109 R CA 0.000 56.037 56.100 -0.104 0.000 0.921 109 R CB 0.000 30.227 30.300 -0.121 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535