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 1wu1_1_B DATA FIRST_RESID 85 DATA SEQUENCE TRKLcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLE 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.700 174.700 -0.001 0.000 1.109 85 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 85 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 86 R N 1.864 122.363 120.500 -0.001 0.000 2.296 86 R HA 0.773 5.113 4.340 -0.000 0.000 0.323 86 R C 0.154 176.453 176.300 -0.001 0.000 1.067 86 R CA 0.320 56.419 56.100 -0.002 0.000 0.946 86 R CB -0.416 29.882 30.300 -0.003 0.000 0.991 86 R HN 1.012 nan 8.270 nan 0.000 0.448 87 K N 1.724 122.123 120.400 -0.001 0.000 2.378 87 K HA 0.858 5.178 4.320 -0.000 0.000 0.244 87 K C 1.093 177.693 176.600 0.001 0.000 1.039 87 K CA -0.034 56.254 56.287 0.001 0.000 0.863 87 K CB 0.420 32.921 32.500 0.002 0.000 1.326 87 K HN 1.013 nan 8.250 nan 0.000 0.460 88 L N -1.133 120.092 121.223 0.003 0.000 5.334 88 L HA -0.455 3.885 4.340 -0.000 0.000 0.053 88 L C 2.200 179.071 176.870 0.001 0.000 2.649 88 L CA 1.734 56.578 54.840 0.006 0.000 1.695 88 L CB -1.886 40.179 42.059 0.010 0.000 2.744 88 L HN 0.895 nan 8.230 nan 0.000 0.899 89 c N -0.286 118.314 118.600 -0.001 0.000 2.409 89 c HA -0.109 4.461 4.570 -0.000 0.000 0.284 89 c C 2.740 176.822 174.090 -0.014 0.000 1.354 89 c CA 1.182 57.504 56.329 -0.011 0.000 1.787 89 c CB -1.235 41.258 42.510 -0.027 0.000 1.900 89 c HN 0.682 nan 8.230 nan 0.000 0.520 90 S N 0.040 115.734 115.700 -0.010 0.000 2.489 90 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 90 S C 0.445 175.040 174.600 -0.007 0.000 0.995 90 S CA 0.261 58.455 58.200 -0.010 0.000 0.934 90 S CB -0.187 63.008 63.200 -0.008 0.000 0.771 90 S HN 0.508 nan 8.310 nan 0.000 0.522 91 L N 3.069 124.289 121.223 -0.006 0.000 2.270 91 L HA 0.382 4.722 4.340 -0.000 0.000 0.286 91 L C -0.287 176.580 176.870 -0.006 0.000 1.059 91 L CA 0.032 54.869 54.840 -0.005 0.000 0.839 91 L CB -0.363 41.694 42.059 -0.003 0.000 1.221 91 L HN 0.036 nan 8.230 nan 0.000 0.431 92 D N 3.990 124.385 120.400 -0.007 0.000 2.689 92 D HA -0.323 4.317 4.640 -0.000 0.000 0.237 92 D C 0.952 177.246 176.300 -0.011 0.000 1.148 92 D CA 1.345 55.340 54.000 -0.009 0.000 0.656 92 D CB -1.087 39.708 40.800 -0.008 0.000 1.050 92 D HN 0.965 nan 8.370 nan 0.000 0.426 93 N N -1.038 117.655 118.700 -0.012 0.000 2.713 93 N HA -0.301 4.439 4.740 -0.000 0.000 0.251 93 N C 0.989 176.492 175.510 -0.011 0.000 1.117 93 N CA 1.494 54.536 53.050 -0.015 0.000 0.770 93 N CB -1.203 37.273 38.487 -0.017 0.000 1.137 93 N HN 1.223 nan 8.380 nan 0.000 0.566 94 G N 0.307 109.103 108.800 -0.007 0.000 2.153 94 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 94 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 94 G C 0.346 175.245 174.900 -0.002 0.000 0.994 94 G CA 0.992 46.092 45.100 -0.001 0.000 0.698 94 G HN 0.732 nan 8.290 nan 0.000 0.521 95 D N -2.834 117.562 120.400 -0.007 0.000 2.911 95 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 95 D C 0.944 177.235 176.300 -0.016 0.000 1.041 95 D CA 1.263 55.257 54.000 -0.010 0.000 1.013 95 D CB -1.764 39.032 40.800 -0.006 0.000 1.093 95 D HN 0.905 nan 8.370 nan 0.000 0.431 96 c N 0.975 119.565 118.600 -0.017 0.000 2.662 96 c HA 0.123 4.693 4.570 -0.000 0.000 0.420 96 c C 1.874 175.931 174.090 -0.055 0.000 1.314 96 c CA -0.548 55.764 56.329 -0.028 0.000 1.963 96 c CB 0.616 43.117 42.510 -0.016 0.000 2.686 96 c HN 0.218 nan 8.230 nan 0.000 0.609 97 D N 0.214 120.565 120.400 -0.082 0.000 2.178 97 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 97 D C 1.497 177.696 176.300 -0.167 0.000 0.974 97 D CA 1.451 55.381 54.000 -0.118 0.000 0.841 97 D CB 0.319 41.031 40.800 -0.147 0.000 0.953 97 D HN 0.735 nan 8.370 nan 0.000 0.478 98 Q N -1.471 118.204 119.800 -0.207 0.000 2.880 98 Q HA 0.218 4.558 4.340 -0.000 0.000 0.213 98 Q C -0.518 175.410 176.000 -0.119 0.000 1.071 98 Q CA -0.677 54.951 55.803 -0.292 0.000 0.410 98 Q CB 0.416 28.757 28.738 -0.662 0.000 4.879 98 Q HN -0.053 nan 8.270 nan 0.000 0.281 99 F N 1.299 121.211 119.950 -0.063 0.000 2.456 99 F HA 0.306 4.833 4.527 0.000 0.000 0.358 99 F C 0.280 176.032 175.800 -0.080 0.000 1.095 99 F CA -1.272 56.683 58.000 -0.075 0.000 1.216 99 F CB 0.461 39.464 39.000 0.005 0.000 1.125 99 F HN 0.249 nan 8.300 nan 0.000 0.549 100 c N 4.943 123.547 118.600 0.007 0.000 2.493 100 c HA 0.668 5.238 4.570 -0.000 0.000 0.326 100 c C -0.774 173.138 174.090 -0.298 0.000 1.200 100 c CA -0.311 55.993 56.329 -0.041 0.000 1.739 100 c CB 0.600 43.092 42.510 -0.031 0.000 2.300 100 c HN 0.822 nan 8.230 nan 0.000 0.500 101 H N 2.478 121.577 119.070 0.048 0.000 2.865 101 H HA 0.298 4.854 4.556 -0.000 0.000 0.362 101 H C -1.078 174.261 175.328 0.020 0.000 1.114 101 H CA -0.367 55.698 56.048 0.028 0.000 1.208 101 H CB 1.646 31.424 29.762 0.027 0.000 1.727 101 H HN 0.672 nan 8.280 nan 0.000 0.534 102 E N 2.214 122.486 120.200 0.119 0.000 2.089 102 E HA 0.138 4.488 4.350 -0.000 0.000 0.284 102 E C -0.217 176.429 176.600 0.077 0.000 1.023 102 E CA -0.236 56.207 56.400 0.073 0.000 0.819 102 E CB 1.615 31.339 29.700 0.040 0.000 1.076 102 E HN 0.423 nan 8.360 nan 0.000 0.396 103 E N 3.809 124.046 120.200 0.062 0.000 2.244 103 E HA 0.292 4.642 4.350 -0.000 0.000 0.260 103 E C 0.143 176.759 176.600 0.026 0.000 0.884 103 E CA 0.204 56.629 56.400 0.041 0.000 0.777 103 E CB 0.769 30.489 29.700 0.034 0.000 1.197 103 E HN 0.652 nan 8.360 nan 0.000 0.416 104 Q N 3.024 122.835 119.800 0.019 0.000 1.437 104 Q HA -0.354 3.986 4.340 -0.000 0.000 0.341 104 Q C 0.047 176.057 176.000 0.017 0.000 0.937 104 Q CA 1.977 57.788 55.803 0.015 0.000 0.776 104 Q CB -1.701 27.044 28.738 0.012 0.000 3.953 104 Q HN 0.770 nan 8.270 nan 0.000 0.583 105 N N 0.409 119.117 118.700 0.015 0.000 2.338 105 N HA 0.440 5.180 4.740 -0.000 0.000 0.251 105 N C -0.470 175.050 175.510 0.016 0.000 1.199 105 N CA 1.014 54.073 53.050 0.015 0.000 0.879 105 N CB 0.587 39.080 38.487 0.011 0.000 1.159 105 N HN 1.095 nan 8.380 nan 0.000 0.514 106 S N -1.519 114.194 115.700 0.021 0.000 2.599 106 S HA 0.525 4.995 4.470 -0.000 0.000 0.294 106 S C -0.451 174.169 174.600 0.034 0.000 1.094 106 S CA -0.708 57.505 58.200 0.023 0.000 0.931 106 S CB 1.459 64.670 63.200 0.019 0.000 1.093 106 S HN -0.143 nan 8.310 nan 0.000 0.488 107 V N 2.208 122.142 119.914 0.033 0.000 2.555 107 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 107 V C -0.414 175.714 176.094 0.056 0.000 1.044 107 V CA -0.288 62.039 62.300 0.044 0.000 1.026 107 V CB 1.032 32.873 31.823 0.030 0.000 0.981 107 V HN 0.748 nan 8.190 nan 0.000 0.480 108 V N 4.724 124.692 119.914 0.090 0.000 2.407 108 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 108 V C -0.031 176.152 176.094 0.149 0.000 1.018 108 V CA -0.617 61.742 62.300 0.098 0.000 0.842 108 V CB 1.374 33.252 31.823 0.092 0.000 0.996 108 V HN 0.945 nan 8.190 nan 0.000 0.426 109 c N 3.943 122.605 118.600 0.103 0.000 2.405 109 c HA 0.896 5.466 4.570 -0.000 0.000 0.365 109 c C 0.843 175.004 174.090 0.119 0.000 1.233 109 c CA -0.088 56.302 56.329 0.101 0.000 2.230 109 c CB 1.027 43.559 42.510 0.036 0.000 2.443 109 c HN 1.092 nan 8.230 nan 0.000 0.556 110 S N 0.723 116.504 115.700 0.136 0.000 2.688 110 S HA 0.794 5.264 4.470 -0.000 0.000 0.275 110 S C -1.268 173.255 174.600 -0.129 0.000 1.175 110 S CA -0.584 57.679 58.200 0.105 0.000 0.818 110 S CB 0.843 64.185 63.200 0.237 0.000 1.157 110 S HN 0.830 nan 8.310 nan 0.000 0.482 111 c N 1.420 119.910 118.600 -0.184 0.000 2.797 111 c HA 0.945 5.515 4.570 -0.000 0.000 0.306 111 c C 1.039 174.908 174.090 -0.368 0.000 1.207 111 c CA -0.332 55.712 56.329 -0.475 0.000 1.507 111 c CB 0.772 43.164 42.510 -0.197 0.000 2.028 111 c HN 1.263 nan 8.230 nan 0.000 0.475 112 A N 1.364 123.872 122.820 -0.520 0.000 2.455 112 A HA 0.576 4.896 4.320 -0.000 0.000 0.244 112 A C 0.794 178.497 177.584 0.198 0.000 1.099 112 A CA 0.392 52.442 52.037 0.022 0.000 0.786 112 A CB -0.007 19.024 19.000 0.052 0.000 1.051 112 A HN 1.395 nan 8.150 nan 0.000 0.508 113 R N -0.252 120.379 120.500 0.218 0.000 2.489 113 R HA 0.461 4.801 4.340 -0.000 0.000 0.287 113 R C 1.357 177.759 176.300 0.170 0.000 1.053 113 R CA 0.727 56.929 56.100 0.169 0.000 1.036 113 R CB -1.141 29.235 30.300 0.127 0.000 0.966 113 R HN 2.735 nan 8.270 nan 0.000 0.432 114 G N -0.034 108.827 108.800 0.102 0.000 2.148 114 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.203 114 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.203 114 G C -0.412 174.380 174.900 -0.179 0.000 0.993 114 G CA 0.269 45.351 45.100 -0.030 0.000 0.661 114 G HN 0.856 nan 8.290 nan 0.000 0.518 115 Y N 0.145 120.435 120.300 -0.017 0.000 2.545 115 Y HA 0.708 5.258 4.550 -0.000 0.000 0.348 115 Y C 0.540 176.422 175.900 -0.029 0.000 1.002 115 Y CA -0.200 57.879 58.100 -0.035 0.000 1.039 115 Y CB 2.263 40.682 38.460 -0.067 0.000 1.271 115 Y HN 0.368 nan 8.280 nan 0.000 0.467 116 T N 0.159 114.794 114.554 0.135 0.000 2.863 116 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 116 T C -1.024 173.715 174.700 0.065 0.000 1.009 116 T CA -0.861 61.287 62.100 0.079 0.000 0.989 116 T CB 1.180 70.072 68.868 0.040 0.000 1.004 116 T HN 0.502 nan 8.240 nan 0.000 0.455 117 L N 3.667 124.914 121.223 0.039 0.000 2.584 117 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 117 L C 0.898 177.780 176.870 0.019 0.000 1.195 117 L CA 0.484 55.336 54.840 0.020 0.000 0.920 117 L CB -0.663 41.407 42.059 0.019 0.000 1.173 117 L HN 1.039 nan 8.230 nan 0.000 0.489 118 A N 3.916 126.745 122.820 0.015 0.000 2.346 118 A HA 0.144 4.464 4.320 -0.000 0.000 0.255 118 A C 0.995 178.584 177.584 0.009 0.000 1.113 118 A CA 0.331 52.375 52.037 0.012 0.000 0.798 118 A CB -0.007 18.998 19.000 0.008 0.000 1.073 118 A HN 0.868 nan 8.150 nan 0.000 0.502 119 D N 0.117 120.521 120.400 0.007 0.000 2.144 119 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 119 D C 1.444 177.747 176.300 0.005 0.000 0.984 119 D CA 1.741 55.745 54.000 0.006 0.000 0.834 119 D CB -0.320 40.483 40.800 0.004 0.000 0.955 119 D HN 0.714 nan 8.370 nan 0.000 0.465 120 N N 0.659 119.361 118.700 0.004 0.000 2.520 120 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 120 N C 1.476 176.989 175.510 0.004 0.000 1.068 120 N CA 1.164 54.216 53.050 0.003 0.000 0.911 120 N CB -0.629 37.859 38.487 0.001 0.000 0.961 120 N HN 0.242 nan 8.380 nan 0.000 0.446 121 G N -0.286 108.517 108.800 0.006 0.000 2.179 121 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 121 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 121 G C 0.676 175.579 174.900 0.006 0.000 1.010 121 G CA 0.929 46.035 45.100 0.009 0.000 0.736 121 G HN 0.573 nan 8.290 nan 0.000 0.513 122 K N -0.877 119.522 120.400 -0.002 0.000 2.493 122 K HA 0.543 4.863 4.320 -0.000 0.000 0.201 122 K C 1.314 177.897 176.600 -0.028 0.000 1.355 122 K CA 0.415 56.696 56.287 -0.010 0.000 0.953 122 K CB 0.642 33.137 32.500 -0.008 0.000 1.316 122 K HN 0.552 nan 8.250 nan 0.000 0.522 123 A N 1.159 123.966 122.820 -0.022 0.000 2.340 123 A HA 0.406 4.726 4.320 -0.000 0.000 0.268 123 A C -0.370 177.199 177.584 -0.026 0.000 1.100 123 A CA -0.301 51.720 52.037 -0.027 0.000 0.803 123 A CB 0.349 19.342 19.000 -0.011 0.000 1.043 123 A HN 0.361 nan 8.150 nan 0.000 0.488 124 c N 3.038 121.614 118.600 -0.039 0.000 2.319 124 c HA 0.558 5.128 4.570 -0.000 0.000 0.323 124 c C -0.228 173.957 174.090 0.159 0.000 1.277 124 c CA -0.591 55.734 56.329 -0.007 0.000 1.517 124 c CB -0.335 42.036 42.510 -0.231 0.000 2.206 124 c HN 0.611 nan 8.230 nan 0.000 0.486 125 I N 5.136 125.825 120.570 0.197 0.000 2.404 125 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 125 I C -2.323 173.859 176.117 0.107 0.000 0.992 125 I CA -2.594 58.796 61.300 0.149 0.000 1.149 125 I CB 1.672 39.704 38.000 0.053 0.000 1.315 125 I HN 0.265 nan 8.210 nan 0.000 0.446 126 P HA 0.146 nan 4.420 nan 0.000 0.276 126 P C 0.872 178.041 177.300 -0.218 0.000 1.235 126 P CA -0.074 62.783 63.100 -0.404 0.000 0.772 126 P CB 0.507 31.971 31.700 -0.393 0.000 0.871 127 T N -0.170 114.254 114.554 -0.216 0.000 3.081 127 T HA 0.290 4.640 4.350 -0.000 0.000 0.255 127 T C 0.877 175.505 174.700 -0.120 0.000 1.113 127 T CA 0.365 62.391 62.100 -0.123 0.000 1.082 127 T CB -0.248 68.572 68.868 -0.080 0.000 0.939 127 T HN 0.461 nan 8.240 nan 0.000 0.506 128 G N 1.371 110.075 108.800 -0.160 0.000 2.921 128 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 128 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 128 G C -3.113 171.679 174.900 -0.178 0.000 1.370 128 G CA -1.385 43.638 45.100 -0.128 0.000 0.847 128 G HN 0.164 nan 8.290 nan 0.000 0.532 129 P HA 0.474 nan 4.420 nan 0.000 0.284 129 P C -1.260 175.864 177.300 -0.293 0.000 1.287 129 P CA -0.706 62.170 63.100 -0.374 0.000 0.824 129 P CB 0.537 31.921 31.700 -0.526 0.000 1.180 130 Y N -3.091 117.175 120.300 -0.056 0.000 3.125 130 Y HA -0.144 4.406 4.550 0.000 0.000 0.200 130 Y C -1.608 174.253 175.900 -0.066 0.000 1.373 130 Y CA -0.394 57.681 58.100 -0.043 0.000 1.180 130 Y CB -3.137 35.306 38.460 -0.027 0.000 1.381 130 Y HN 0.348 nan 8.280 nan 0.000 0.501 131 P HA 0.285 nan 4.420 nan 0.000 0.274 131 P C 0.470 177.792 177.300 0.037 0.000 1.237 131 P CA -0.109 62.903 63.100 -0.147 0.000 0.793 131 P CB 0.826 32.263 31.700 -0.438 0.000 0.977 132 C N -0.569 118.796 119.300 0.108 0.000 2.679 132 C HA 0.589 5.049 4.460 -0.000 0.000 0.417 132 C C 1.541 176.659 174.990 0.213 0.000 1.302 132 C CA 0.594 59.712 59.018 0.166 0.000 1.973 132 C CB -0.908 26.938 27.740 0.176 0.000 2.715 132 C HN 1.007 nan 8.230 nan 0.000 0.628 133 G N 2.045 110.930 108.800 0.143 0.000 2.176 133 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.253 133 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.253 133 G C -0.187 174.777 174.900 0.106 0.000 0.979 133 G CA 0.253 45.422 45.100 0.115 0.000 0.641 133 G HN 0.840 nan 8.290 nan 0.000 0.530 134 K N 0.988 121.458 120.400 0.118 0.000 2.206 134 K HA 0.408 4.728 4.320 -0.000 0.000 0.264 134 K C 0.528 177.177 176.600 0.081 0.000 0.967 134 K CA -0.569 55.774 56.287 0.093 0.000 0.844 134 K CB 1.424 33.979 32.500 0.092 0.000 1.099 134 K HN 0.481 nan 8.250 nan 0.000 0.441 135 Q N 1.022 120.860 119.800 0.063 0.000 2.330 135 Q HA 0.010 4.350 4.340 -0.000 0.000 0.279 135 Q C 0.145 176.187 176.000 0.070 0.000 1.024 135 Q CA 0.439 56.277 55.803 0.058 0.000 0.900 135 Q CB 0.204 28.967 28.738 0.041 0.000 1.221 135 Q HN 0.523 nan 8.270 nan 0.000 0.396 136 T N 0.990 115.596 114.554 0.087 0.000 3.185 136 T HA 0.370 4.720 4.350 -0.000 0.000 0.287 136 T C 0.373 175.121 174.700 0.080 0.000 1.051 136 T CA -0.459 61.714 62.100 0.122 0.000 1.051 136 T CB -0.164 68.805 68.868 0.169 0.000 1.034 136 T HN 0.576 nan 8.240 nan 0.000 0.685 137 L N -1.631 119.625 121.223 0.056 0.000 2.325 137 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 137 L C 0.203 177.087 176.870 0.023 0.000 1.134 137 L CA 0.443 55.305 54.840 0.038 0.000 1.406 137 L CB -0.684 41.394 42.059 0.032 0.000 2.633 137 L HN 0.485 nan 8.230 nan 0.000 0.537 138 E N 0.000 120.211 120.200 0.018 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.404 56.400 0.007 0.000 0.976 138 E CB 0.000 29.704 29.700 0.007 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440