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 2bok_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEXXNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.601 176.600 0.001 0.000 0.988 87 K CA 0.000 56.289 56.287 0.003 0.000 0.838 87 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 L N 1.337 122.562 121.223 0.003 0.000 2.131 88 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 88 L C 2.032 178.900 176.870 -0.004 0.000 1.087 88 L CA 1.051 55.892 54.840 0.001 0.000 0.767 88 L CB -0.183 41.879 42.059 0.006 0.000 0.917 88 L HN 0.380 nan 8.230 nan 0.000 0.441 89 c N -0.208 118.388 118.600 -0.007 0.000 2.456 89 c HA -0.064 4.506 4.570 -0.000 0.000 0.279 89 c C 2.818 176.896 174.090 -0.020 0.000 1.427 89 c CA 0.965 57.282 56.329 -0.019 0.000 1.778 89 c CB -1.038 41.451 42.510 -0.036 0.000 1.842 89 c HN 0.617 nan 8.230 nan 0.000 0.531 90 S N -0.317 115.375 115.700 -0.013 0.000 2.593 90 S HA 0.248 4.718 4.470 -0.000 0.000 0.217 90 S C 0.230 174.824 174.600 -0.010 0.000 0.966 90 S CA 0.338 58.531 58.200 -0.011 0.000 0.914 90 S CB -0.358 62.837 63.200 -0.008 0.000 0.776 90 S HN 0.586 nan 8.310 nan 0.000 0.523 91 L N 2.514 123.732 121.223 -0.009 0.000 2.324 91 L HA 0.428 4.768 4.340 -0.000 0.000 0.274 91 L C -0.501 176.363 176.870 -0.010 0.000 1.012 91 L CA -0.440 54.395 54.840 -0.008 0.000 0.859 91 L CB 0.684 42.740 42.059 -0.006 0.000 1.224 91 L HN 0.077 nan 8.230 nan 0.000 0.429 92 D N 2.420 122.813 120.400 -0.011 0.000 2.751 92 D HA -0.254 4.386 4.640 -0.000 0.000 0.233 92 D C 0.545 176.834 176.300 -0.018 0.000 1.149 92 D CA 1.105 55.097 54.000 -0.014 0.000 0.682 92 D CB -0.513 40.280 40.800 -0.012 0.000 1.068 92 D HN 0.918 nan 8.370 nan 0.000 0.429 93 N N -0.865 117.823 118.700 -0.019 0.000 2.714 93 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 93 N C 0.829 176.324 175.510 -0.024 0.000 1.117 93 N CA 2.382 55.416 53.050 -0.025 0.000 0.719 93 N CB -1.156 37.313 38.487 -0.029 0.000 1.081 93 N HN 0.778 nan 8.380 nan 0.000 0.557 94 G N -0.230 108.560 108.800 -0.017 0.000 2.203 94 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 94 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 94 G C 0.341 175.234 174.900 -0.012 0.000 1.012 94 G CA 0.571 45.665 45.100 -0.011 0.000 0.749 94 G HN 0.723 nan 8.290 nan 0.000 0.512 95 D N -2.674 117.716 120.400 -0.016 0.000 3.079 95 D HA -0.208 4.432 4.640 -0.000 0.000 0.214 95 D C 0.941 177.225 176.300 -0.027 0.000 1.145 95 D CA 1.371 55.360 54.000 -0.019 0.000 0.958 95 D CB -2.067 38.725 40.800 -0.014 0.000 1.117 95 D HN 0.764 nan 8.370 nan 0.000 0.416 96 c N 0.942 119.523 118.600 -0.031 0.000 2.601 96 c HA 0.103 4.673 4.570 -0.000 0.000 0.409 96 c C 2.050 176.098 174.090 -0.071 0.000 1.293 96 c CA -0.578 55.724 56.329 -0.045 0.000 2.101 96 c CB 0.877 43.364 42.510 -0.038 0.000 2.639 96 c HN 0.170 nan 8.230 nan 0.000 0.592 97 D N 0.036 120.378 120.400 -0.098 0.000 2.117 97 D HA -0.057 4.583 4.640 -0.000 0.000 0.198 97 D C 1.616 177.798 176.300 -0.197 0.000 0.982 97 D CA 1.583 55.502 54.000 -0.135 0.000 0.828 97 D CB 0.297 41.006 40.800 -0.152 0.000 0.967 97 D HN 0.726 nan 8.370 nan 0.000 0.464 98 Q N -1.433 118.211 119.800 -0.261 0.000 3.016 98 Q HA 0.250 4.590 4.340 -0.000 0.000 0.209 98 Q C -0.381 175.484 176.000 -0.225 0.000 1.139 98 Q CA -0.713 54.848 55.803 -0.404 0.000 0.342 98 Q CB 0.151 28.402 28.738 -0.811 0.000 5.522 98 Q HN -0.020 nan 8.270 nan 0.000 0.305 99 F N 1.075 120.978 119.950 -0.078 0.000 2.529 99 F HA 0.233 4.760 4.527 0.001 0.000 0.365 99 F C 0.245 175.971 175.800 -0.123 0.000 1.102 99 F CA -1.153 56.791 58.000 -0.093 0.000 1.271 99 F CB 0.339 39.339 39.000 -0.000 0.000 1.120 99 F HN 0.223 nan 8.300 nan 0.000 0.579 100 c N 4.004 122.560 118.600 -0.072 0.000 2.441 100 c HA 0.750 5.320 4.570 -0.000 0.000 0.318 100 c C -0.711 173.143 174.090 -0.393 0.000 1.222 100 c CA -0.406 55.847 56.329 -0.127 0.000 1.474 100 c CB -0.198 42.265 42.510 -0.079 0.000 2.125 100 c HN 0.905 nan 8.230 nan 0.000 0.479 101 H N 1.736 120.834 119.070 0.047 0.000 2.821 101 H HA 0.569 5.125 4.556 -0.000 0.000 0.373 101 H C -0.616 174.724 175.328 0.019 0.000 1.165 101 H CA -0.523 55.541 56.048 0.027 0.000 1.154 101 H CB 1.497 31.272 29.762 0.022 0.000 1.765 101 H HN 0.666 nan 8.280 nan 0.000 0.549 106 S N -0.934 114.777 115.700 0.018 0.000 2.667 106 S HA 0.773 5.243 4.470 -0.000 0.000 0.292 106 S C -1.509 173.107 174.600 0.027 0.000 1.126 106 S CA -0.442 57.770 58.200 0.019 0.000 0.881 106 S CB 1.219 64.430 63.200 0.019 0.000 1.132 106 S HN 0.275 nan 8.310 nan 0.000 0.492 107 V N 2.412 122.341 119.914 0.026 0.000 2.427 107 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 107 V C -0.682 175.438 176.094 0.044 0.000 1.034 107 V CA -0.409 61.911 62.300 0.033 0.000 0.893 107 V CB 1.542 33.377 31.823 0.020 0.000 0.982 107 V HN 0.637 nan 8.190 nan 0.000 0.452 108 V N 4.334 124.290 119.914 0.070 0.000 2.407 108 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 108 V C -0.108 176.054 176.094 0.113 0.000 1.018 108 V CA -0.524 61.826 62.300 0.084 0.000 0.842 108 V CB 1.470 33.347 31.823 0.091 0.000 0.996 108 V HN 0.989 nan 8.190 nan 0.000 0.426 109 c N 4.082 122.730 118.600 0.080 0.000 2.405 109 c HA 0.879 5.449 4.570 -0.000 0.000 0.365 109 c C 0.830 174.982 174.090 0.103 0.000 1.233 109 c CA -0.345 56.030 56.329 0.077 0.000 2.230 109 c CB 0.793 43.316 42.510 0.020 0.000 2.443 109 c HN 1.015 nan 8.230 nan 0.000 0.556 110 S N 0.364 116.143 115.700 0.132 0.000 2.705 110 S HA 0.854 5.324 4.470 -0.000 0.000 0.280 110 S C -1.134 173.454 174.600 -0.020 0.000 1.174 110 S CA -0.638 57.648 58.200 0.143 0.000 0.823 110 S CB 0.875 64.247 63.200 0.287 0.000 1.162 110 S HN 0.832 nan 8.310 nan 0.000 0.487 111 c N 0.660 119.244 118.600 -0.027 0.000 2.994 111 c HA 0.952 5.522 4.570 -0.000 0.000 0.304 111 c C 0.906 174.946 174.090 -0.084 0.000 1.273 111 c CA -0.551 55.592 56.329 -0.311 0.000 1.537 111 c CB 0.995 43.408 42.510 -0.162 0.000 2.001 111 c HN 1.248 nan 8.230 nan 0.000 0.471 112 A N 1.180 123.859 122.820 -0.236 0.000 2.366 112 A HA 0.479 4.799 4.320 -0.000 0.000 0.250 112 A C 0.476 178.224 177.584 0.272 0.000 1.099 112 A CA -0.017 52.129 52.037 0.181 0.000 0.794 112 A CB 0.134 19.212 19.000 0.129 0.000 1.056 112 A HN 0.936 nan 8.150 nan 0.000 0.499 113 R N -0.248 120.399 120.500 0.244 0.000 2.585 113 R HA 0.310 4.650 4.340 -0.000 0.000 0.275 113 R C 1.176 177.575 176.300 0.165 0.000 1.018 113 R CA 1.411 57.617 56.100 0.176 0.000 1.072 113 R CB -0.196 30.180 30.300 0.126 0.000 0.953 113 R HN 1.774 nan 8.270 nan 0.000 0.419 114 G N 2.204 111.049 108.800 0.076 0.000 2.175 114 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 114 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 114 G C -0.731 174.045 174.900 -0.206 0.000 0.982 114 G CA 0.190 45.250 45.100 -0.066 0.000 0.641 114 G HN 0.585 nan 8.290 nan 0.000 0.527 115 Y N 0.477 120.776 120.300 -0.003 0.000 2.509 115 Y HA 0.680 5.230 4.550 -0.001 0.000 0.341 115 Y C 0.601 176.494 175.900 -0.013 0.000 1.038 115 Y CA -0.435 57.653 58.100 -0.020 0.000 1.089 115 Y CB 2.247 40.677 38.460 -0.050 0.000 1.241 115 Y HN 0.049 nan 8.280 nan 0.000 0.468 116 T N 3.444 118.087 114.554 0.148 0.000 2.829 116 T HA 0.316 4.666 4.350 -0.000 0.000 0.280 116 T C -0.913 173.831 174.700 0.073 0.000 0.999 116 T CA -0.665 61.486 62.100 0.085 0.000 0.983 116 T CB 1.104 69.999 68.868 0.046 0.000 0.968 116 T HN 0.368 nan 8.240 nan 0.000 0.446 117 L N 3.757 125.009 121.223 0.050 0.000 2.513 117 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 117 L C 0.712 177.596 176.870 0.023 0.000 1.187 117 L CA 0.137 54.993 54.840 0.027 0.000 0.895 117 L CB -0.377 41.698 42.059 0.026 0.000 1.147 117 L HN 0.847 nan 8.230 nan 0.000 0.483 118 A N 3.855 126.684 122.820 0.015 0.000 2.366 118 A HA 0.124 4.444 4.320 -0.000 0.000 0.250 118 A C 1.082 178.672 177.584 0.010 0.000 1.099 118 A CA 0.047 52.091 52.037 0.012 0.000 0.794 118 A CB 0.012 19.016 19.000 0.007 0.000 1.056 118 A HN 0.865 nan 8.150 nan 0.000 0.499 119 D N 0.586 120.990 120.400 0.008 0.000 2.158 119 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 119 D C 1.459 177.763 176.300 0.006 0.000 0.995 119 D CA 1.985 55.989 54.000 0.007 0.000 0.846 119 D CB -0.273 40.531 40.800 0.005 0.000 0.941 119 D HN 0.761 nan 8.370 nan 0.000 0.456 120 N N 0.195 118.897 118.700 0.003 0.000 2.550 120 N HA -0.044 4.695 4.740 -0.000 0.000 0.186 120 N C 1.387 176.899 175.510 0.003 0.000 1.110 120 N CA 1.236 54.287 53.050 0.002 0.000 0.912 120 N CB -0.449 38.037 38.487 -0.001 0.000 0.968 120 N HN 0.185 nan 8.380 nan 0.000 0.448 121 G N -0.315 108.488 108.800 0.005 0.000 2.168 121 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 121 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 121 G C 0.873 175.775 174.900 0.003 0.000 0.997 121 G CA 0.880 45.984 45.100 0.008 0.000 0.708 121 G HN 0.458 nan 8.290 nan 0.000 0.520 122 K N -0.753 119.643 120.400 -0.007 0.000 2.412 122 K HA 0.498 4.818 4.320 -0.000 0.000 0.201 122 K C 1.418 177.996 176.600 -0.037 0.000 1.275 122 K CA 0.760 57.035 56.287 -0.018 0.000 0.910 122 K CB -0.098 32.392 32.500 -0.016 0.000 1.346 122 K HN 0.725 nan 8.250 nan 0.000 0.490 123 A N 1.514 124.316 122.820 -0.030 0.000 2.351 123 A HA 0.351 4.671 4.320 -0.000 0.000 0.257 123 A C -0.146 177.414 177.584 -0.040 0.000 1.087 123 A CA -0.193 51.821 52.037 -0.038 0.000 0.798 123 A CB 0.225 19.214 19.000 -0.019 0.000 1.033 123 A HN 0.384 nan 8.150 nan 0.000 0.488 124 c N 2.852 121.416 118.600 -0.061 0.000 2.298 124 c HA 0.537 5.107 4.570 -0.000 0.000 0.323 124 c C -0.268 173.903 174.090 0.134 0.000 1.284 124 c CA -0.622 55.687 56.329 -0.034 0.000 1.577 124 c CB -0.384 41.959 42.510 -0.277 0.000 2.249 124 c HN 0.578 nan 8.230 nan 0.000 0.497 125 I N 5.248 125.929 120.570 0.185 0.000 2.354 125 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 125 I C -2.143 174.046 176.117 0.120 0.000 0.989 125 I CA -2.908 58.479 61.300 0.145 0.000 1.188 125 I CB 1.086 39.120 38.000 0.057 0.000 1.342 125 I HN 0.262 nan 8.210 nan 0.000 0.457 126 P HA 0.120 nan 4.420 nan 0.000 0.269 126 P C 0.853 178.049 177.300 -0.173 0.000 1.215 126 P CA 0.097 63.025 63.100 -0.287 0.000 0.780 126 P CB 0.563 32.104 31.700 -0.265 0.000 0.898 127 T N -1.775 112.657 114.554 -0.204 0.000 3.001 127 T HA 0.404 4.754 4.350 -0.000 0.000 0.251 127 T C 0.745 175.382 174.700 -0.105 0.000 1.040 127 T CA 0.258 62.289 62.100 -0.115 0.000 0.985 127 T CB -0.203 68.614 68.868 -0.084 0.000 1.011 127 T HN 0.496 nan 8.240 nan 0.000 0.509 128 G N 1.353 110.069 108.800 -0.140 0.000 2.788 128 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 128 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 128 G C -2.224 172.573 174.900 -0.173 0.000 1.392 128 G CA -1.057 43.973 45.100 -0.116 0.000 0.810 128 G HN -0.088 nan 8.290 nan 0.000 0.508 129 P HA 0.098 nan 4.420 nan 0.000 0.231 129 P C -0.612 176.228 177.300 -0.767 0.000 1.168 129 P CA 0.797 63.620 63.100 -0.461 0.000 0.779 129 P CB 0.214 31.624 31.700 -0.482 0.000 0.844 130 Y N 1.357 121.620 120.300 -0.061 0.000 2.470 130 Y HA 0.333 4.883 4.550 0.000 0.000 0.352 130 Y C -1.892 173.963 175.900 -0.076 0.000 0.967 130 Y CA -2.663 55.406 58.100 -0.051 0.000 1.121 130 Y CB -0.033 38.409 38.460 -0.030 0.000 1.149 130 Y HN 0.008 nan 8.280 nan 0.000 0.641 131 P HA 0.097 nan 4.420 nan 0.000 0.272 131 P C 0.251 177.552 177.300 0.001 0.000 1.223 131 P CA -0.264 62.727 63.100 -0.180 0.000 0.784 131 P CB 1.002 32.412 31.700 -0.483 0.000 0.923 132 C N -0.633 118.707 119.300 0.066 0.000 2.679 132 C HA 0.541 5.001 4.460 -0.000 0.000 0.417 132 C C 1.600 176.712 174.990 0.204 0.000 1.302 132 C CA 0.457 59.565 59.018 0.150 0.000 1.973 132 C CB -0.947 26.892 27.740 0.165 0.000 2.715 132 C HN 1.032 nan 8.230 nan 0.000 0.628 133 G N 1.844 110.727 108.800 0.139 0.000 2.162 133 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.260 133 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.260 133 G C -0.122 174.843 174.900 0.108 0.000 0.976 133 G CA 0.475 45.644 45.100 0.115 0.000 0.655 133 G HN 0.869 nan 8.290 nan 0.000 0.533 134 K N 0.835 121.306 120.400 0.118 0.000 2.206 134 K HA 0.417 4.736 4.320 -0.000 0.000 0.264 134 K C 0.723 177.371 176.600 0.080 0.000 0.967 134 K CA -0.548 55.795 56.287 0.092 0.000 0.844 134 K CB 1.345 33.896 32.500 0.086 0.000 1.099 134 K HN 0.509 nan 8.250 nan 0.000 0.441 135 Q N 0.749 120.585 119.800 0.061 0.000 2.432 135 Q HA 0.044 4.384 4.340 -0.000 0.000 0.264 135 Q C 0.072 176.113 176.000 0.069 0.000 1.035 135 Q CA 0.412 56.250 55.803 0.058 0.000 0.908 135 Q CB 0.322 29.084 28.738 0.040 0.000 1.280 135 Q HN 0.554 nan 8.270 nan 0.000 0.455 136 T N -0.372 114.233 114.554 0.086 0.000 2.738 136 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 136 T C 0.357 175.100 174.700 0.072 0.000 0.962 136 T CA -0.599 61.571 62.100 0.116 0.000 0.972 136 T CB 0.181 69.170 68.868 0.202 0.000 0.928 136 T HN 0.516 nan 8.240 nan 0.000 0.474 137 L N 0.796 122.044 121.223 0.042 0.000 2.966 137 L HA 0.588 4.928 4.340 -0.000 0.000 0.262 137 L C 1.037 177.914 176.870 0.012 0.000 1.165 137 L CA -0.120 54.734 54.840 0.023 0.000 0.978 137 L CB -0.316 41.750 42.059 0.011 0.000 1.337 137 L HN 0.942 nan 8.230 nan 0.000 0.563 138 E N 0.000 120.206 120.200 0.010 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 nan 56.400 nan 0.000 0.976 138 E CB 0.000 nan 29.700 nan 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440