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 2xbx_1_L DATA FIRST_RESID 89 DATA SEQUENCE cSLDNGDcDQ FcXXXXXXVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE DATA SEQUENCE R 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 89 c HA 0.000 nan 4.570 nan 0.000 0.325 89 c C 0.000 174.096 174.090 0.010 0.000 1.270 89 c CA 0.000 56.336 56.329 0.011 0.000 1.963 89 c CB 0.000 42.519 42.510 0.015 0.000 2.134 90 S N 0.755 116.459 115.700 0.007 0.000 2.595 90 S HA 0.088 4.558 4.470 -0.000 0.000 0.235 90 S C 0.051 174.654 174.600 0.005 0.000 0.974 90 S CA 0.764 58.967 58.200 0.006 0.000 0.942 90 S CB -0.141 63.061 63.200 0.004 0.000 0.766 90 S HN 0.503 nan 8.310 nan 0.000 0.536 91 L N 1.888 123.114 121.223 0.005 0.000 2.376 91 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 91 L C -0.689 176.182 176.870 0.003 0.000 0.987 91 L CA 0.053 54.895 54.840 0.003 0.000 0.828 91 L CB 0.950 43.011 42.059 0.002 0.000 1.249 91 L HN -0.101 nan 8.230 nan 0.000 0.409 92 D N 3.397 123.798 120.400 0.002 0.000 2.860 92 D HA -0.280 4.360 4.640 -0.000 0.000 0.229 92 D C 0.457 176.758 176.300 0.001 0.000 1.169 92 D CA 1.329 55.329 54.000 0.000 0.000 0.737 92 D CB -0.680 40.119 40.800 -0.001 0.000 1.080 92 D HN 0.957 nan 8.370 nan 0.000 0.424 93 N N -0.788 117.915 118.700 0.005 0.000 2.725 93 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 93 N C 0.842 176.358 175.510 0.009 0.000 1.103 93 N CA 2.373 55.429 53.050 0.009 0.000 0.707 93 N CB -1.243 37.247 38.487 0.006 0.000 1.043 93 N HN 0.800 nan 8.380 nan 0.000 0.553 94 G N -0.093 108.712 108.800 0.007 0.000 2.187 94 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 94 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 94 G C 0.276 175.177 174.900 0.002 0.000 1.000 94 G CA 0.546 45.650 45.100 0.006 0.000 0.718 94 G HN 0.771 nan 8.290 nan 0.000 0.519 95 D N -2.614 117.785 120.400 -0.002 0.000 3.076 95 D HA -0.201 4.439 4.640 -0.000 0.000 0.218 95 D C 0.782 177.075 176.300 -0.012 0.000 1.156 95 D CA 1.343 55.339 54.000 -0.007 0.000 0.921 95 D CB -1.960 38.837 40.800 -0.005 0.000 1.113 95 D HN 0.686 nan 8.370 nan 0.000 0.418 96 c N 0.466 119.059 118.600 -0.013 0.000 2.536 96 c HA 0.145 4.715 4.570 -0.000 0.000 0.396 96 c C 2.016 176.076 174.090 -0.050 0.000 1.279 96 c CA -0.460 55.854 56.329 -0.025 0.000 2.148 96 c CB 1.133 43.637 42.510 -0.010 0.000 2.584 96 c HN 0.181 nan 8.230 nan 0.000 0.579 97 D N -0.233 120.121 120.400 -0.078 0.000 2.149 97 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 97 D C 1.640 177.834 176.300 -0.177 0.000 0.972 97 D CA 1.514 55.448 54.000 -0.111 0.000 0.835 97 D CB 0.398 41.129 40.800 -0.115 0.000 0.966 97 D HN 0.696 nan 8.370 nan 0.000 0.476 98 Q N -1.450 118.208 119.800 -0.237 0.000 2.898 98 Q HA 0.244 4.584 4.340 -0.000 0.000 0.212 98 Q C -0.393 175.476 176.000 -0.219 0.000 1.077 98 Q CA -0.641 54.925 55.803 -0.396 0.000 0.387 98 Q CB 0.260 28.528 28.738 -0.784 0.000 4.985 98 Q HN -0.000 nan 8.270 nan 0.000 0.324 99 F N 0.676 120.587 119.950 -0.065 0.000 2.410 99 F HA 0.263 4.791 4.527 0.000 0.000 0.334 99 F C 0.508 176.290 175.800 -0.031 0.000 1.134 99 F CA -1.178 56.797 58.000 -0.042 0.000 1.227 99 F CB 0.388 39.367 39.000 -0.035 0.000 1.194 99 F HN 0.300 nan 8.300 nan 0.000 0.571 108 V N 3.564 123.490 119.914 0.020 0.000 2.524 108 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 108 V C 0.043 176.159 176.094 0.037 0.000 1.035 108 V CA -0.491 61.824 62.300 0.025 0.000 0.867 108 V CB 1.899 33.737 31.823 0.025 0.000 1.004 108 V HN 0.988 nan 8.190 nan 0.000 0.426 109 c N 3.886 122.505 118.600 0.031 0.000 2.534 109 c HA 0.838 5.408 4.570 -0.000 0.000 0.385 109 c C 0.865 174.986 174.090 0.051 0.000 1.264 109 c CA -0.197 56.152 56.329 0.035 0.000 2.342 109 c CB 0.716 43.230 42.510 0.005 0.000 2.564 109 c HN 1.043 nan 8.230 nan 0.000 0.603 110 S N 0.500 116.245 115.700 0.076 0.000 2.625 110 S HA 0.830 5.300 4.470 -0.000 0.000 0.271 110 S C -1.091 173.513 174.600 0.007 0.000 1.161 110 S CA -0.670 57.594 58.200 0.108 0.000 0.820 110 S CB 0.802 64.129 63.200 0.212 0.000 1.137 110 S HN 0.833 nan 8.310 nan 0.000 0.470 111 c N 0.657 119.259 118.600 0.002 0.000 3.044 111 c HA 0.985 5.555 4.570 -0.000 0.000 0.315 111 c C 0.950 174.999 174.090 -0.069 0.000 1.320 111 c CA -0.480 55.686 56.329 -0.272 0.000 1.582 111 c CB 1.028 43.434 42.510 -0.172 0.000 2.039 111 c HN 1.255 nan 8.230 nan 0.000 0.466 112 A N 0.817 123.486 122.820 -0.252 0.000 2.296 112 A HA 0.572 4.891 4.320 -0.000 0.000 0.264 112 A C 0.406 178.142 177.584 0.253 0.000 1.097 112 A CA -0.165 51.960 52.037 0.147 0.000 0.811 112 A CB 0.141 19.175 19.000 0.056 0.000 1.072 112 A HN 0.927 nan 8.150 nan 0.000 0.495 113 R N -0.388 120.254 120.500 0.236 0.000 2.698 113 R HA 0.301 4.640 4.340 -0.000 0.000 0.266 113 R C 1.095 177.512 176.300 0.196 0.000 1.026 113 R CA 1.376 57.584 56.100 0.180 0.000 1.102 113 R CB -0.160 30.217 30.300 0.128 0.000 0.978 113 R HN 1.819 nan 8.270 nan 0.000 0.436 114 G N 1.736 110.592 108.800 0.095 0.000 2.176 114 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 114 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 114 G C -0.781 173.993 174.900 -0.209 0.000 0.979 114 G CA 0.327 45.397 45.100 -0.049 0.000 0.641 114 G HN 0.588 nan 8.290 nan 0.000 0.530 115 Y N -0.127 120.171 120.300 -0.004 0.000 2.570 115 Y HA 0.706 5.256 4.550 -0.000 0.000 0.345 115 Y C 0.405 176.297 175.900 -0.014 0.000 1.014 115 Y CA -0.479 57.608 58.100 -0.022 0.000 1.063 115 Y CB 2.340 40.768 38.460 -0.053 0.000 1.272 115 Y HN 0.081 nan 8.280 nan 0.000 0.477 116 T N 2.742 117.387 114.554 0.152 0.000 2.881 116 T HA 0.313 4.663 4.350 -0.000 0.000 0.290 116 T C -1.256 173.486 174.700 0.069 0.000 1.000 116 T CA -0.665 61.485 62.100 0.083 0.000 0.978 116 T CB 1.393 70.287 68.868 0.044 0.000 0.997 116 T HN 0.422 nan 8.240 nan 0.000 0.443 117 L N 3.830 125.081 121.223 0.047 0.000 2.513 117 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 117 L C 0.723 177.606 176.870 0.022 0.000 1.187 117 L CA 0.120 54.975 54.840 0.025 0.000 0.895 117 L CB -0.468 41.603 42.059 0.021 0.000 1.147 117 L HN 0.864 nan 8.230 nan 0.000 0.483 118 A N 4.128 126.957 122.820 0.016 0.000 2.409 118 A HA 0.103 4.422 4.320 -0.000 0.000 0.246 118 A C 1.142 178.731 177.584 0.008 0.000 1.099 118 A CA 0.230 52.274 52.037 0.012 0.000 0.789 118 A CB -0.020 18.985 19.000 0.008 0.000 1.053 118 A HN 0.887 nan 8.150 nan 0.000 0.503 119 D N 0.400 120.804 120.400 0.006 0.000 2.133 119 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 119 D C 1.427 177.729 176.300 0.004 0.000 0.997 119 D CA 2.117 56.119 54.000 0.005 0.000 0.840 119 D CB -0.337 40.465 40.800 0.003 0.000 0.947 119 D HN 0.808 nan 8.370 nan 0.000 0.452 120 N N 0.139 118.840 118.700 0.002 0.000 2.609 120 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 120 N C 1.361 176.871 175.510 0.001 0.000 1.157 120 N CA 1.227 54.277 53.050 0.000 0.000 0.918 120 N CB -0.428 38.058 38.487 -0.002 0.000 0.978 120 N HN 0.161 nan 8.380 nan 0.000 0.448 121 G N -0.553 108.249 108.800 0.002 0.000 2.187 121 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.261 121 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.261 121 G C 0.681 175.580 174.900 -0.001 0.000 1.000 121 G CA 1.047 46.149 45.100 0.003 0.000 0.718 121 G HN 0.565 nan 8.290 nan 0.000 0.519 122 K N -0.853 119.543 120.400 -0.008 0.000 2.485 122 K HA 0.542 4.862 4.320 -0.000 0.000 0.200 122 K C 1.505 178.086 176.600 -0.031 0.000 1.344 122 K CA 0.338 56.615 56.287 -0.016 0.000 0.948 122 K CB 0.413 32.905 32.500 -0.013 0.000 1.454 122 K HN 0.518 nan 8.250 nan 0.000 0.502 123 A N 1.228 124.034 122.820 -0.023 0.000 2.346 123 A HA 0.360 4.679 4.320 -0.000 0.000 0.252 123 A C -0.220 177.348 177.584 -0.026 0.000 1.089 123 A CA -0.141 51.879 52.037 -0.028 0.000 0.797 123 A CB 0.262 19.255 19.000 -0.012 0.000 1.047 123 A HN 0.402 nan 8.150 nan 0.000 0.494 124 c N 1.504 120.087 118.600 -0.028 0.000 2.379 124 c HA 0.599 5.169 4.570 -0.000 0.000 0.323 124 c C -0.389 173.787 174.090 0.143 0.000 1.262 124 c CA -0.582 55.756 56.329 0.015 0.000 1.581 124 c CB 0.362 42.783 42.510 -0.149 0.000 2.221 124 c HN 0.582 nan 8.230 nan 0.000 0.497 125 I N 4.178 124.848 120.570 0.166 0.000 2.362 125 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 125 I C -2.372 173.780 176.117 0.058 0.000 0.994 125 I CA -2.780 58.590 61.300 0.115 0.000 1.158 125 I CB 1.118 39.142 38.000 0.040 0.000 1.315 125 I HN 0.262 nan 8.210 nan 0.000 0.451 126 P HA 0.127 nan 4.420 nan 0.000 0.271 126 P C 0.907 178.075 177.300 -0.220 0.000 1.216 126 P CA 0.024 62.882 63.100 -0.404 0.000 0.776 126 P CB 0.599 32.073 31.700 -0.377 0.000 0.881 127 T N -0.672 113.749 114.554 -0.222 0.000 3.086 127 T HA 0.364 4.714 4.350 -0.000 0.000 0.250 127 T C 0.722 175.354 174.700 -0.113 0.000 1.074 127 T CA 0.083 62.111 62.100 -0.121 0.000 0.988 127 T CB -0.339 68.481 68.868 -0.080 0.000 0.988 127 T HN 0.444 nan 8.240 nan 0.000 0.530 128 G N 1.357 110.065 108.800 -0.152 0.000 2.733 128 G HA2 0.593 4.553 3.960 -0.000 0.000 0.288 128 G HA3 0.593 4.553 3.960 -0.000 0.000 0.288 128 G C -2.162 172.635 174.900 -0.172 0.000 1.373 128 G CA -1.350 43.679 45.100 -0.117 0.000 0.895 128 G HN -0.100 nan 8.290 nan 0.000 0.479 129 P HA 0.033 nan 4.420 nan 0.000 0.229 129 P C -0.573 176.293 177.300 -0.725 0.000 1.160 129 P CA 0.836 63.679 63.100 -0.428 0.000 0.777 129 P CB 0.256 31.697 31.700 -0.433 0.000 0.814 130 Y N 1.611 121.872 120.300 -0.064 0.000 2.495 130 Y HA 0.338 4.888 4.550 -0.000 0.000 0.362 130 Y C -1.846 174.009 175.900 -0.075 0.000 0.956 130 Y CA -2.880 55.189 58.100 -0.052 0.000 1.127 130 Y CB 0.028 38.469 38.460 -0.032 0.000 1.173 130 Y HN 0.030 nan 8.280 nan 0.000 0.639 131 P HA 0.098 nan 4.420 nan 0.000 0.272 131 P C 0.219 177.531 177.300 0.020 0.000 1.223 131 P CA -0.270 62.727 63.100 -0.172 0.000 0.784 131 P CB 1.073 32.464 31.700 -0.515 0.000 0.923 132 C N -0.165 119.191 119.300 0.093 0.000 2.679 132 C HA 0.522 4.982 4.460 -0.000 0.000 0.417 132 C C 1.588 176.709 174.990 0.219 0.000 1.302 132 C CA 0.484 59.602 59.018 0.167 0.000 1.973 132 C CB -1.087 26.759 27.740 0.178 0.000 2.715 132 C HN 1.030 nan 8.230 nan 0.000 0.628 133 G N 2.109 110.993 108.800 0.140 0.000 2.148 133 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.254 133 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.254 133 G C -0.174 174.788 174.900 0.103 0.000 0.981 133 G CA 0.498 45.664 45.100 0.110 0.000 0.670 133 G HN 0.877 nan 8.290 nan 0.000 0.528 134 K N 0.699 121.167 120.400 0.114 0.000 2.292 134 K HA 0.416 4.736 4.320 -0.000 0.000 0.257 134 K C 0.606 177.252 176.600 0.078 0.000 0.940 134 K CA -0.562 55.779 56.287 0.090 0.000 0.811 134 K CB 1.479 34.032 32.500 0.088 0.000 1.120 134 K HN 0.499 nan 8.250 nan 0.000 0.428 135 Q N 0.883 120.718 119.800 0.059 0.000 2.421 135 Q HA 0.077 4.417 4.340 -0.000 0.000 0.255 135 Q C 0.321 176.361 176.000 0.067 0.000 1.013 135 Q CA 0.320 56.157 55.803 0.057 0.000 0.895 135 Q CB 0.450 29.212 28.738 0.040 0.000 1.271 135 Q HN 0.610 nan 8.270 nan 0.000 0.460 136 T N -0.519 114.086 114.554 0.086 0.000 2.928 136 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 136 T C -0.558 174.188 174.700 0.075 0.000 1.008 136 T CA -0.823 61.346 62.100 0.116 0.000 1.057 136 T CB 0.630 69.617 68.868 0.198 0.000 1.018 136 T HN 0.265 nan 8.240 nan 0.000 0.493 137 L N 1.396 122.656 121.223 0.062 0.000 2.371 137 L HA 0.512 4.852 4.340 -0.000 0.000 0.262 137 L C 1.189 178.085 176.870 0.043 0.000 1.006 137 L CA -0.660 54.202 54.840 0.037 0.000 0.818 137 L CB 1.713 43.779 42.059 0.011 0.000 1.354 137 L HN 0.731 nan 8.230 nan 0.000 0.415 138 E N 1.085 121.306 120.200 0.035 0.000 2.030 138 E HA 0.263 4.613 4.350 -0.000 0.000 0.189 138 E C 0.584 177.195 176.600 0.018 0.000 0.974 138 E CA 1.157 57.578 56.400 0.036 0.000 0.807 138 E CB 0.221 29.938 29.700 0.029 0.000 0.771 138 E HN 0.606 nan 8.360 nan 0.000 0.451 139 R N 0.000 120.506 120.500 0.009 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 nan 56.100 nan 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535