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 2ei6_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 0.000 174.701 174.700 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 0.001 0.000 0.612 86 R N 0.622 121.122 120.500 0.001 0.000 2.296 86 R HA 0.798 5.138 4.340 -0.000 0.000 0.323 86 R C 0.169 176.470 176.300 0.002 0.000 1.067 86 R CA 0.190 56.291 56.100 0.002 0.000 0.946 86 R CB -0.795 29.506 30.300 0.002 0.000 0.991 86 R HN 1.357 nan 8.270 nan 0.000 0.448 87 K N 1.831 122.233 120.400 0.002 0.000 2.352 87 K HA 0.869 5.189 4.320 -0.000 0.000 0.240 87 K C 1.063 177.665 176.600 0.003 0.000 1.017 87 K CA -0.016 56.272 56.287 0.002 0.000 0.851 87 K CB 0.490 32.991 32.500 0.002 0.000 1.261 87 K HN 0.997 nan 8.250 nan 0.000 0.451 88 L N -1.206 120.019 121.223 0.004 0.000 5.840 88 L HA -0.442 3.898 4.340 -0.000 0.000 0.053 88 L C 2.142 179.016 176.870 0.006 0.000 2.327 88 L CA 1.484 56.327 54.840 0.005 0.000 1.715 88 L CB -1.884 40.178 42.059 0.006 0.000 2.706 88 L HN 0.917 nan 8.230 nan 0.000 0.957 89 c N -0.222 118.383 118.600 0.009 0.000 2.401 89 c HA -0.125 4.445 4.570 -0.000 0.000 0.286 89 c C 2.689 176.785 174.090 0.009 0.000 1.332 89 c CA 1.253 57.589 56.329 0.012 0.000 1.795 89 c CB -1.214 41.306 42.510 0.016 0.000 1.922 89 c HN 0.644 nan 8.230 nan 0.000 0.520 90 S N -0.034 115.670 115.700 0.007 0.000 2.489 90 S HA 0.135 4.605 4.470 -0.000 0.000 0.228 90 S C 0.693 175.296 174.600 0.004 0.000 0.995 90 S CA 0.880 59.083 58.200 0.005 0.000 0.934 90 S CB -0.380 62.822 63.200 0.004 0.000 0.771 90 S HN 0.664 nan 8.310 nan 0.000 0.522 91 L N 1.835 123.060 121.223 0.003 0.000 2.259 91 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 91 L C 0.479 177.350 176.870 0.001 0.000 1.051 91 L CA -0.474 54.367 54.840 0.002 0.000 0.824 91 L CB -1.046 41.014 42.059 0.002 0.000 1.206 91 L HN 0.224 nan 8.230 nan 0.000 0.429 92 D N 2.374 122.774 120.400 0.001 0.000 2.692 92 D HA -0.280 4.360 4.640 -0.000 0.000 0.233 92 D C 1.033 177.333 176.300 -0.001 0.000 1.172 92 D CA 1.603 55.603 54.000 -0.001 0.000 0.636 92 D CB -1.077 39.721 40.800 -0.003 0.000 1.028 92 D HN 1.235 nan 8.370 nan 0.000 0.419 93 N N -1.076 117.625 118.700 0.003 0.000 2.753 93 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 93 N C 0.932 176.445 175.510 0.005 0.000 1.097 93 N CA 2.358 55.411 53.050 0.006 0.000 0.786 93 N CB -1.208 37.280 38.487 0.002 0.000 1.137 93 N HN 1.162 nan 8.380 nan 0.000 0.566 94 G N -0.387 108.416 108.800 0.004 0.000 2.153 94 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 94 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 94 G C 0.432 175.332 174.900 -0.000 0.000 0.994 94 G CA 0.856 45.958 45.100 0.004 0.000 0.698 94 G HN 0.924 nan 8.290 nan 0.000 0.521 95 D N -2.774 117.623 120.400 -0.005 0.000 3.028 95 D HA -0.196 4.444 4.640 -0.000 0.000 0.207 95 D C 0.878 177.169 176.300 -0.016 0.000 1.100 95 D CA 1.283 55.277 54.000 -0.009 0.000 0.995 95 D CB -1.707 39.089 40.800 -0.007 0.000 1.108 95 D HN 0.848 nan 8.370 nan 0.000 0.421 96 c N 0.497 119.088 118.600 -0.016 0.000 2.601 96 c HA 0.171 4.741 4.570 -0.000 0.000 0.409 96 c C 1.899 175.957 174.090 -0.054 0.000 1.293 96 c CA -0.645 55.667 56.329 -0.030 0.000 2.101 96 c CB 0.849 43.349 42.510 -0.016 0.000 2.639 96 c HN 0.218 nan 8.230 nan 0.000 0.592 97 D N 0.066 120.417 120.400 -0.082 0.000 2.178 97 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 97 D C 1.556 177.750 176.300 -0.177 0.000 0.974 97 D CA 1.523 55.452 54.000 -0.119 0.000 0.841 97 D CB 0.317 41.032 40.800 -0.142 0.000 0.953 97 D HN 0.714 nan 8.370 nan 0.000 0.478 98 Q N -1.608 118.054 119.800 -0.229 0.000 2.623 98 Q HA 0.232 4.572 4.340 -0.000 0.000 0.204 98 Q C -0.509 175.386 176.000 -0.174 0.000 0.942 98 Q CA -0.667 54.925 55.803 -0.351 0.000 0.459 98 Q CB 0.419 28.720 28.738 -0.729 0.000 4.000 98 Q HN -0.036 nan 8.270 nan 0.000 0.282 99 F N 1.049 120.964 119.950 -0.058 0.000 2.484 99 F HA 0.315 4.842 4.527 0.000 0.000 0.360 99 F C 0.188 175.971 175.800 -0.028 0.000 1.101 99 F CA -1.187 56.791 58.000 -0.037 0.000 1.251 99 F CB 0.513 39.495 39.000 -0.029 0.000 1.132 99 F HN 0.215 nan 8.300 nan 0.000 0.570 100 c N 3.003 121.709 118.600 0.177 0.000 2.482 100 c HA 0.870 5.440 4.570 -0.000 0.000 0.317 100 c C -0.256 173.874 174.090 0.066 0.000 1.197 100 c CA -0.048 56.334 56.329 0.089 0.000 1.432 100 c CB -0.322 42.220 42.510 0.053 0.000 2.062 100 c HN 1.104 nan 8.230 nan 0.000 0.471 101 H N 2.439 121.538 119.070 0.048 0.000 2.771 101 H HA 0.748 5.304 4.556 -0.000 0.000 0.361 101 H C -1.044 174.295 175.328 0.019 0.000 1.108 101 H CA -0.407 55.657 56.048 0.026 0.000 1.201 101 H CB 0.971 30.746 29.762 0.022 0.000 1.681 101 H HN 0.853 nan 8.280 nan 0.000 0.534 102 E N 1.579 121.786 120.200 0.012 0.000 2.089 102 E HA 0.489 4.839 4.350 -0.000 0.000 0.284 102 E C -0.191 176.413 176.600 0.007 0.000 1.023 102 E CA 0.027 56.432 56.400 0.009 0.000 0.819 102 E CB 1.067 30.771 29.700 0.006 0.000 1.076 102 E HN 0.857 nan 8.360 nan 0.000 0.396 103 E N 3.052 123.257 120.200 0.008 0.000 2.216 103 E HA 0.518 4.868 4.350 -0.000 0.000 0.260 103 E C 0.273 176.876 176.600 0.006 0.000 0.880 103 E CA 0.045 56.449 56.400 0.007 0.000 0.765 103 E CB 0.968 30.673 29.700 0.009 0.000 1.174 103 E HN 0.712 nan 8.360 nan 0.000 0.417 104 Q N 1.494 121.296 119.800 0.004 0.000 1.308 104 Q HA -0.245 4.094 4.340 -0.000 0.000 0.337 104 Q C 0.429 176.431 176.000 0.003 0.000 0.978 104 Q CA 1.857 57.661 55.803 0.003 0.000 0.716 104 Q CB -1.630 27.111 28.738 0.004 0.000 4.272 104 Q HN 1.155 nan 8.270 nan 0.000 0.541 105 N N 1.104 119.806 118.700 0.003 0.000 2.635 105 N HA 0.490 5.229 4.740 -0.000 0.000 0.307 105 N C -0.901 174.611 175.510 0.004 0.000 1.433 105 N CA 0.746 53.798 53.050 0.003 0.000 0.973 105 N CB 0.798 39.287 38.487 0.003 0.000 1.304 105 N HN 1.042 nan 8.380 nan 0.000 0.507 106 S N -2.211 113.492 115.700 0.005 0.000 2.634 106 S HA 0.621 5.091 4.470 -0.000 0.000 0.296 106 S C -0.346 174.259 174.600 0.008 0.000 1.104 106 S CA -0.741 57.463 58.200 0.006 0.000 0.920 106 S CB 1.645 64.848 63.200 0.006 0.000 1.111 106 S HN -0.152 nan 8.310 nan 0.000 0.493 107 V N 1.511 121.431 119.914 0.009 0.000 2.509 107 V HA 0.525 4.645 4.120 -0.000 0.000 0.284 107 V C -0.607 175.496 176.094 0.015 0.000 1.047 107 V CA -0.429 61.878 62.300 0.012 0.000 0.952 107 V CB 1.316 33.145 31.823 0.010 0.000 0.988 107 V HN 0.767 nan 8.190 nan 0.000 0.469 108 V N 4.291 124.218 119.914 0.021 0.000 2.483 108 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 108 V C -0.114 176.003 176.094 0.037 0.000 1.027 108 V CA -0.558 61.757 62.300 0.025 0.000 0.855 108 V CB 1.630 33.468 31.823 0.026 0.000 0.995 108 V HN 0.994 nan 8.190 nan 0.000 0.424 109 c N 3.909 122.528 118.600 0.031 0.000 2.398 109 c HA 0.895 5.465 4.570 -0.000 0.000 0.364 109 c C 0.893 175.013 174.090 0.049 0.000 1.219 109 c CA -0.204 56.145 56.329 0.035 0.000 2.312 109 c CB 0.919 43.431 42.510 0.004 0.000 2.428 109 c HN 1.066 nan 8.230 nan 0.000 0.564 110 S N -0.005 115.736 115.700 0.068 0.000 2.790 110 S HA 0.810 5.280 4.470 -0.000 0.000 0.292 110 S C -1.313 173.244 174.600 -0.072 0.000 1.197 110 S CA -0.632 57.612 58.200 0.073 0.000 0.851 110 S CB 0.843 64.149 63.200 0.176 0.000 1.217 110 S HN 0.814 nan 8.310 nan 0.000 0.526 111 c N 0.918 119.468 118.600 -0.083 0.000 2.985 111 c HA 0.920 5.490 4.570 -0.000 0.000 0.314 111 c C 0.897 174.861 174.090 -0.209 0.000 1.215 111 c CA -0.384 55.734 56.329 -0.352 0.000 1.414 111 c CB 0.902 43.338 42.510 -0.123 0.000 1.842 111 c HN 1.263 nan 8.230 nan 0.000 0.477 112 A N 1.962 124.530 122.820 -0.421 0.000 2.455 112 A HA 0.367 4.687 4.320 -0.000 0.000 0.244 112 A C 0.551 178.261 177.584 0.210 0.000 1.099 112 A CA 0.188 52.260 52.037 0.058 0.000 0.786 112 A CB 0.176 19.183 19.000 0.012 0.000 1.051 112 A HN 0.909 nan 8.150 nan 0.000 0.508 113 R N -0.123 120.512 120.500 0.224 0.000 2.489 113 R HA 0.355 4.695 4.340 -0.000 0.000 0.287 113 R C 1.055 177.461 176.300 0.177 0.000 1.053 113 R CA 1.251 57.457 56.100 0.175 0.000 1.036 113 R CB -0.142 30.236 30.300 0.129 0.000 0.966 113 R HN 1.737 nan 8.270 nan 0.000 0.432 114 G N 2.702 111.565 108.800 0.106 0.000 2.157 114 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 114 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 114 G C -0.859 173.947 174.900 -0.157 0.000 0.982 114 G CA 0.054 45.145 45.100 -0.015 0.000 0.650 114 G HN 0.579 nan 8.290 nan 0.000 0.527 115 Y N 0.436 120.729 120.300 -0.010 0.000 2.562 115 Y HA 0.707 5.257 4.550 -0.000 0.000 0.343 115 Y C 0.722 176.610 175.900 -0.020 0.000 1.025 115 Y CA -0.215 57.869 58.100 -0.028 0.000 1.082 115 Y CB 2.161 40.585 38.460 -0.060 0.000 1.264 115 Y HN 0.345 nan 8.280 nan 0.000 0.478 116 T N -0.469 114.160 114.554 0.125 0.000 2.887 116 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 116 T C -1.039 173.701 174.700 0.067 0.000 1.021 116 T CA -0.898 61.249 62.100 0.077 0.000 1.000 116 T CB 1.521 70.413 68.868 0.039 0.000 1.034 116 T HN 0.452 nan 8.240 nan 0.000 0.467 117 L N 2.738 123.986 121.223 0.042 0.000 2.455 117 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 117 L C 0.747 177.629 176.870 0.020 0.000 1.174 117 L CA 0.291 55.144 54.840 0.023 0.000 0.869 117 L CB -0.332 41.738 42.059 0.019 0.000 1.130 117 L HN 1.049 nan 8.230 nan 0.000 0.474 118 A N 3.609 126.438 122.820 0.014 0.000 2.280 118 A HA 0.209 4.529 4.320 -0.000 0.000 0.268 118 A C 1.029 178.617 177.584 0.007 0.000 1.111 118 A CA -0.089 51.955 52.037 0.011 0.000 0.814 118 A CB 0.044 19.049 19.000 0.008 0.000 1.093 118 A HN 0.849 nan 8.150 nan 0.000 0.498 119 D N 0.541 120.945 120.400 0.005 0.000 2.158 119 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 119 D C 1.362 177.664 176.300 0.003 0.000 0.995 119 D CA 1.966 55.968 54.000 0.004 0.000 0.846 119 D CB -0.314 40.488 40.800 0.003 0.000 0.941 119 D HN 0.735 nan 8.370 nan 0.000 0.456 120 N N 0.265 118.966 118.700 0.002 0.000 2.571 120 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 120 N C 1.404 176.915 175.510 0.001 0.000 1.154 120 N CA 1.152 54.202 53.050 0.001 0.000 0.907 120 N CB -0.489 37.997 38.487 -0.001 0.000 0.977 120 N HN 0.187 nan 8.380 nan 0.000 0.449 121 G N -0.146 108.655 108.800 0.002 0.000 2.187 121 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 121 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 121 G C 0.778 175.677 174.900 -0.002 0.000 1.000 121 G CA 0.988 46.090 45.100 0.003 0.000 0.718 121 G HN 0.540 nan 8.290 nan 0.000 0.519 122 K N -0.881 119.514 120.400 -0.007 0.000 2.424 122 K HA 0.497 4.817 4.320 -0.000 0.000 0.200 122 K C 1.290 177.872 176.600 -0.029 0.000 1.279 122 K CA 0.520 56.797 56.287 -0.016 0.000 0.918 122 K CB 0.625 33.117 32.500 -0.013 0.000 1.287 122 K HN 0.543 nan 8.250 nan 0.000 0.502 123 A N 1.423 124.229 122.820 -0.022 0.000 2.316 123 A HA 0.426 4.745 4.320 -0.000 0.000 0.284 123 A C -0.312 177.260 177.584 -0.020 0.000 1.115 123 A CA -0.357 51.665 52.037 -0.026 0.000 0.812 123 A CB 0.437 19.430 19.000 -0.011 0.000 1.064 123 A HN 0.348 nan 8.150 nan 0.000 0.489 124 c N 2.807 121.390 118.600 -0.028 0.000 2.322 124 c HA 0.607 5.177 4.570 -0.000 0.000 0.324 124 c C -0.303 173.888 174.090 0.168 0.000 1.284 124 c CA -0.572 55.767 56.329 0.017 0.000 1.606 124 c CB -0.103 42.307 42.510 -0.165 0.000 2.251 124 c HN 0.601 nan 8.230 nan 0.000 0.502 125 I N 4.814 125.501 120.570 0.195 0.000 2.406 125 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 125 I C -2.401 173.748 176.117 0.053 0.000 0.999 125 I CA -2.923 58.452 61.300 0.125 0.000 1.124 125 I CB 1.445 39.469 38.000 0.041 0.000 1.289 125 I HN 0.280 nan 8.210 nan 0.000 0.441 126 P HA 0.164 nan 4.420 nan 0.000 0.276 126 P C 0.779 177.937 177.300 -0.237 0.000 1.235 126 P CA -0.044 62.793 63.100 -0.439 0.000 0.772 126 P CB 0.456 31.920 31.700 -0.393 0.000 0.871 127 T N -0.159 114.259 114.554 -0.226 0.000 3.122 127 T HA 0.431 4.781 4.350 -0.000 0.000 0.250 127 T C 0.732 175.370 174.700 -0.103 0.000 1.067 127 T CA -0.044 61.985 62.100 -0.118 0.000 0.966 127 T CB -0.298 68.526 68.868 -0.072 0.000 1.002 127 T HN 0.443 nan 8.240 nan 0.000 0.542 128 G N 1.553 110.273 108.800 -0.134 0.000 2.827 128 G HA2 0.683 4.643 3.960 -0.000 0.000 0.296 128 G HA3 0.683 4.643 3.960 -0.000 0.000 0.296 128 G C -3.105 171.724 174.900 -0.120 0.000 1.362 128 G CA -1.327 43.718 45.100 -0.092 0.000 0.809 128 G HN 0.154 nan 8.290 nan 0.000 0.522 129 P HA 0.405 nan 4.420 nan 0.000 0.282 129 P C -1.192 176.065 177.300 -0.071 0.000 1.259 129 P CA -0.379 62.609 63.100 -0.187 0.000 0.826 129 P CB 0.473 32.073 31.700 -0.167 0.000 1.064 130 Y N -1.929 118.339 120.300 -0.053 0.000 3.027 130 Y HA -0.157 4.393 4.550 -0.000 0.000 0.195 130 Y C -1.426 174.439 175.900 -0.059 0.000 1.381 130 Y CA -0.309 57.767 58.100 -0.040 0.000 1.015 130 Y CB -2.771 35.675 38.460 -0.024 0.000 1.329 130 Y HN 0.388 nan 8.280 nan 0.000 0.462 131 P HA 0.221 nan 4.420 nan 0.000 0.272 131 P C 0.502 177.836 177.300 0.056 0.000 1.223 131 P CA -0.055 62.977 63.100 -0.114 0.000 0.784 131 P CB 0.743 32.234 31.700 -0.348 0.000 0.923 132 C N -0.295 119.076 119.300 0.119 0.000 2.703 132 C HA 0.553 5.013 4.460 -0.000 0.000 0.411 132 C C 1.633 176.745 174.990 0.203 0.000 1.290 132 C CA 0.548 59.664 59.018 0.163 0.000 2.054 132 C CB -0.961 26.880 27.740 0.168 0.000 2.732 132 C HN 1.014 nan 8.230 nan 0.000 0.650 133 G N 1.634 110.515 108.800 0.134 0.000 2.179 133 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.260 133 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.260 133 G C -0.159 174.799 174.900 0.097 0.000 0.977 133 G CA 0.411 45.575 45.100 0.106 0.000 0.641 133 G HN 0.852 nan 8.290 nan 0.000 0.533 134 K N 0.931 121.397 120.400 0.110 0.000 2.182 134 K HA 0.444 4.764 4.320 -0.000 0.000 0.262 134 K C 0.579 177.223 176.600 0.073 0.000 0.957 134 K CA -0.574 55.763 56.287 0.083 0.000 0.842 134 K CB 1.338 33.884 32.500 0.077 0.000 1.099 134 K HN 0.494 nan 8.250 nan 0.000 0.438 135 Q N 1.053 120.886 119.800 0.055 0.000 2.361 135 Q HA 0.040 4.380 4.340 -0.000 0.000 0.276 135 Q C 0.093 176.128 176.000 0.059 0.000 1.022 135 Q CA 0.351 56.185 55.803 0.052 0.000 0.898 135 Q CB 0.333 29.093 28.738 0.036 0.000 1.246 135 Q HN 0.571 nan 8.270 nan 0.000 0.410 136 T N -0.329 114.272 114.554 0.078 0.000 2.832 136 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 136 T C 0.772 175.510 174.700 0.063 0.000 0.968 136 T CA -0.560 61.602 62.100 0.103 0.000 1.107 136 T CB 0.483 69.464 68.868 0.188 0.000 0.916 136 T HN 0.513 nan 8.240 nan 0.000 0.517 137 L N 0.943 122.187 121.223 0.035 0.000 2.416 137 L HA 0.481 4.821 4.340 -0.000 0.000 0.216 137 L C 1.528 178.415 176.870 0.027 0.000 1.098 137 L CA 0.518 55.368 54.840 0.018 0.000 0.840 137 L CB -0.647 41.407 42.059 -0.009 0.000 0.981 137 L HN 0.988 nan 8.230 nan 0.000 0.462 138 E N 0.000 120.230 120.200 0.050 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.447 56.400 0.078 0.000 0.976 138 E CB 0.000 29.721 29.700 0.036 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440