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 2epu_1_A DATA FIRST_RESID 93 DATA SEQUENCE GSSGSSGTGQ KPFECTHCGK SFRAKGNLVT HQRIHTGEKS GPSSG 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G C 0.000 174.899 174.900 -0.001 0.000 0.946 93 G CA 0.000 45.100 45.100 0.000 0.000 0.502 94 S N 0.773 116.472 115.700 -0.002 0.000 2.579 94 S HA 0.154 4.621 4.470 -0.005 0.000 0.275 94 S C 1.256 175.853 174.600 -0.006 0.000 1.345 94 S CA -0.572 57.625 58.200 -0.005 0.000 1.031 94 S CB 1.758 64.954 63.200 -0.007 0.000 0.892 94 S HN -0.329 7.980 8.310 -0.002 0.000 0.529 95 S N 1.451 117.147 115.700 -0.007 0.000 2.378 95 S HA -0.258 4.209 4.470 -0.005 0.000 0.229 95 S C 0.518 175.114 174.600 -0.007 0.000 1.052 95 S CA 1.857 60.053 58.200 -0.007 0.000 1.084 95 S CB 0.048 63.243 63.200 -0.008 0.000 0.950 95 S HN 0.259 8.565 8.310 -0.007 0.000 0.440 96 G N -0.394 108.400 108.800 -0.010 0.000 2.455 96 G HA2 -0.190 3.764 3.960 -0.011 0.000 0.169 96 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.169 96 G C -0.937 173.956 174.900 -0.013 0.000 1.074 96 G CA -0.519 44.575 45.100 -0.010 0.000 0.796 96 G HN -0.405 7.878 8.290 -0.012 0.000 0.489 97 S N 0.822 116.512 115.700 -0.017 0.000 2.411 97 S HA 0.457 4.918 4.470 -0.016 0.000 0.294 97 S C -0.514 174.071 174.600 -0.026 0.000 1.115 97 S CA 0.450 58.638 58.200 -0.019 0.000 1.071 97 S CB 0.585 63.773 63.200 -0.020 0.000 0.967 97 S HN 0.078 8.377 8.310 -0.018 0.000 0.488 98 S N 4.866 120.552 115.700 -0.023 0.000 2.685 98 S HA 0.329 4.777 4.470 -0.036 0.000 0.282 98 S C -0.340 174.247 174.600 -0.023 0.000 1.159 98 S CA -0.679 57.505 58.200 -0.027 0.000 0.833 98 S CB 1.578 64.765 63.200 -0.022 0.000 1.151 98 S HN -0.032 8.267 8.310 -0.018 0.000 0.485 99 G N 2.683 111.468 108.800 -0.025 0.000 2.587 99 G HA2 -0.214 3.734 3.960 -0.020 0.000 0.274 99 G HA3 -0.214 3.737 3.960 -0.016 0.000 0.274 99 G C 0.436 175.323 174.900 -0.021 0.000 1.046 99 G CA 0.470 45.557 45.100 -0.020 0.000 1.308 99 G HN 0.411 8.683 8.290 -0.030 0.000 0.529 100 T N -0.794 113.745 114.554 -0.025 0.000 3.051 100 T HA -0.038 4.299 4.350 -0.021 0.000 0.255 100 T C 0.972 175.660 174.700 -0.020 0.000 1.085 100 T CA -0.172 61.914 62.100 -0.023 0.000 1.109 100 T CB 0.373 69.225 68.868 -0.027 0.000 0.921 100 T HN -0.008 8.215 8.240 -0.029 0.000 0.488 101 G N 1.962 110.749 108.800 -0.020 0.000 1.828 101 G HA2 -0.145 3.804 3.960 -0.018 0.000 0.128 101 G HA3 -0.145 3.803 3.960 -0.019 0.000 0.128 101 G C -1.434 173.453 174.900 -0.022 0.000 2.299 101 G CA -0.478 44.610 45.100 -0.019 0.000 1.389 101 G HN 0.104 8.381 8.290 -0.022 0.000 0.437 102 Q N 0.974 120.759 119.800 -0.025 0.000 2.380 102 Q HA 0.107 4.431 4.340 -0.027 0.000 0.245 102 Q C -1.494 174.483 176.000 -0.038 0.000 0.893 102 Q CA -0.040 55.744 55.803 -0.031 0.000 0.922 102 Q CB 0.963 29.679 28.738 -0.036 0.000 1.432 102 Q HN 0.152 8.407 8.270 -0.024 0.000 0.434 103 K N 5.732 126.112 120.400 -0.034 0.000 2.095 103 K HA 0.401 4.700 4.320 -0.035 0.000 0.252 103 K C -1.056 175.474 176.600 -0.116 0.000 0.977 103 K CA -2.280 53.987 56.287 -0.034 0.000 0.900 103 K CB 0.420 32.937 32.500 0.028 0.000 1.060 103 K HN 0.296 8.531 8.250 -0.024 0.000 0.449 104 P HA -0.033 4.090 4.420 -0.495 0.000 0.234 104 P C -1.038 175.607 177.300 -1.092 0.000 1.167 104 P CA 0.629 63.325 63.100 -0.673 0.000 0.763 104 P CB 0.501 31.708 31.700 -0.822 0.000 0.835 105 F N -2.021 117.973 119.950 0.073 0.000 2.915 105 F HA 0.202 4.768 4.527 0.066 0.000 0.350 105 F C -2.302 173.595 175.800 0.161 0.000 1.248 105 F CA -0.830 57.231 58.000 0.101 0.000 1.084 105 F CB 1.832 40.898 39.000 0.109 0.000 1.391 105 F HN -0.736 7.481 8.300 -0.009 0.078 0.548 106 E N 3.021 123.367 120.200 0.242 0.000 2.256 106 E HA 0.307 4.950 4.350 0.260 -0.137 0.267 106 E C -1.159 175.557 176.600 0.193 0.000 0.892 106 E CA -2.230 54.290 56.400 0.200 0.000 0.775 106 E CB 3.781 33.531 29.700 0.085 0.000 1.207 106 E HN -0.033 8.432 8.360 0.175 0.000 0.420 107 C N 8.142 127.580 119.300 0.231 0.000 2.484 107 C HA 0.276 4.856 4.460 0.199 0.000 0.494 107 C C 0.773 175.818 174.990 0.093 0.000 1.052 107 C CA -1.377 57.784 59.018 0.237 0.000 1.307 107 C CB -2.861 25.167 27.740 0.480 0.000 1.464 107 C HN 0.826 9.073 8.230 0.234 0.123 0.564 108 T N 6.706 121.240 114.554 -0.034 0.000 2.736 108 T HA -0.400 3.930 4.350 -0.033 0.000 0.265 108 T C 0.544 175.186 174.700 -0.096 0.000 1.031 108 T CA 3.414 65.460 62.100 -0.091 0.000 1.155 108 T CB 0.113 68.882 68.868 -0.165 0.000 0.849 108 T HN 0.040 8.217 8.240 -0.031 0.044 0.471 109 H N -1.462 117.563 119.070 -0.075 0.000 2.265 109 H HA -0.164 4.291 4.556 -0.168 0.000 0.293 109 H C 1.143 176.397 175.328 -0.123 0.000 1.089 109 H CA 2.346 58.263 56.048 -0.219 0.000 1.244 109 H CB -0.191 29.186 29.762 -0.642 0.000 1.355 109 H HN 0.015 8.047 8.280 -0.369 0.026 0.485 110 C N -5.543 113.835 119.300 0.130 0.000 2.478 110 C HA 0.248 4.799 4.460 0.153 0.000 0.397 110 C C 1.026 176.101 174.990 0.141 0.000 1.360 110 C CA -0.305 58.831 59.018 0.197 0.000 2.191 110 C CB 3.266 31.239 27.740 0.388 0.000 2.654 110 C HN 0.044 8.384 8.230 0.183 0.000 0.548 111 G N 0.970 109.857 108.800 0.145 0.000 2.200 111 G HA2 -0.236 3.760 3.960 0.061 0.000 0.145 111 G HA3 -0.236 3.757 3.960 0.055 0.000 0.145 111 G C -1.946 172.979 174.900 0.042 0.000 1.021 111 G CA -0.182 44.964 45.100 0.076 0.000 0.720 111 G HN 0.210 8.558 8.290 0.209 0.067 0.494 112 K N 2.049 122.489 120.400 0.065 0.000 2.378 112 K HA -0.024 4.171 4.320 -0.209 0.000 0.288 112 K C -0.549 175.973 176.600 -0.131 0.000 1.057 112 K CA -0.454 55.745 56.287 -0.147 0.000 0.971 112 K CB 0.115 32.363 32.500 -0.421 0.000 0.975 112 K HN -0.688 7.677 8.250 0.192 0.000 0.475 113 S N 5.297 120.817 115.700 -0.299 0.000 2.646 113 S HA 0.417 5.090 4.470 0.104 -0.140 0.276 113 S C -0.681 173.617 174.600 -0.503 0.000 1.222 113 S CA -0.414 57.691 58.200 -0.159 0.000 1.014 113 S CB 1.788 64.930 63.200 -0.097 0.000 0.991 113 S HN -0.067 8.047 8.310 -0.326 0.000 0.533 114 F N -1.579 118.416 119.950 0.075 0.000 2.715 114 F HA 0.200 4.751 4.527 0.041 0.000 0.318 114 F C -0.622 175.290 175.800 0.187 0.000 1.141 114 F CA -0.803 57.252 58.000 0.091 0.000 0.950 114 F CB 3.061 42.099 39.000 0.064 0.000 1.374 114 F HN 0.450 8.943 8.300 0.321 0.000 0.477 115 R N -1.175 119.537 120.500 0.354 0.000 2.105 115 R HA -0.048 4.460 4.340 0.281 0.000 0.214 115 R C -0.538 176.015 176.300 0.422 0.000 1.091 115 R CA 0.997 57.279 56.100 0.302 0.000 1.007 115 R CB 0.609 31.010 30.300 0.169 0.000 0.912 115 R HN 0.318 8.791 8.270 0.337 0.000 0.450 116 A N -2.407 120.498 122.820 0.142 0.000 2.354 116 A HA 0.343 4.605 4.320 -0.096 0.000 0.321 116 A C 0.001 176.913 177.584 -1.119 0.000 1.125 116 A CA -1.379 50.474 52.037 -0.307 0.000 0.799 116 A CB 1.814 20.720 19.000 -0.156 0.000 1.293 116 A HN -0.560 7.671 8.150 0.136 0.000 0.452 117 K N 1.968 121.200 120.400 -1.946 0.000 2.001 117 K HA -0.318 2.931 4.320 -1.786 0.000 0.214 117 K C 2.084 178.308 176.600 -0.627 0.000 1.050 117 K CA 2.931 58.347 56.287 -1.452 0.000 0.934 117 K CB -0.678 31.357 32.500 -0.775 0.000 0.718 117 K HN 0.532 7.787 8.250 -1.658 0.000 0.443 118 G N -1.913 106.634 108.800 -0.421 0.000 2.631 118 G HA2 -0.378 3.451 3.960 -0.218 0.000 0.219 118 G HA3 -0.378 3.461 3.960 -0.202 0.000 0.219 118 G C 1.167 175.893 174.900 -0.290 0.000 1.214 118 G CA 2.535 47.476 45.100 -0.265 0.000 0.785 118 G HN 0.277 8.319 8.290 -0.412 0.000 0.596 119 N N 0.632 119.170 118.700 -0.271 0.000 2.073 119 N HA -0.305 4.349 4.740 -0.144 0.000 0.199 119 N C 2.070 177.145 175.510 -0.725 0.000 1.023 119 N CA 3.385 56.281 53.050 -0.256 0.000 0.880 119 N CB -0.583 37.902 38.487 -0.003 0.000 1.052 119 N HN 0.214 8.452 8.380 -0.237 0.000 0.449 120 L N -0.331 120.279 121.223 -1.022 0.000 2.005 120 L HA -0.235 2.189 4.340 -3.194 0.000 0.207 120 L C 1.234 177.771 176.870 -0.555 0.000 1.072 120 L CA 2.935 56.930 54.840 -1.407 0.000 0.744 120 L CB -0.353 41.355 42.059 -0.584 0.000 0.895 120 L HN -0.785 7.051 8.230 -0.661 -0.003 0.433 121 V N -0.160 119.556 119.914 -0.329 0.000 2.277 121 V HA -0.599 3.468 4.120 -0.088 0.000 0.253 121 V C 2.342 178.360 176.094 -0.126 0.000 1.067 121 V CA 4.760 66.965 62.300 -0.160 0.000 1.047 121 V CB -0.724 31.016 31.823 -0.138 0.000 0.649 121 V HN 0.449 8.312 8.190 -0.366 0.107 0.447 122 T N -1.231 113.227 114.554 -0.160 0.000 2.833 122 T HA -0.365 3.941 4.350 -0.073 0.000 0.269 122 T C 0.876 175.543 174.700 -0.055 0.000 1.054 122 T CA 4.323 66.367 62.100 -0.094 0.000 1.135 122 T CB -0.065 68.755 68.868 -0.079 0.000 0.869 122 T HN 0.161 8.267 8.240 -0.219 0.002 0.466 123 H N 0.709 119.670 119.070 -0.181 0.000 2.326 123 H HA -0.135 4.431 4.556 0.016 0.000 0.301 123 H C 2.141 177.493 175.328 0.039 0.000 1.081 123 H CA 3.169 59.195 56.048 -0.037 0.000 1.334 123 H CB 0.272 30.059 29.762 0.042 0.000 1.385 123 H HN -0.451 7.591 8.280 -0.179 0.131 0.504 124 Q N -0.860 118.936 119.800 -0.008 0.000 2.197 124 Q HA -0.384 4.095 4.340 0.231 0.000 0.207 124 Q C 2.676 178.653 176.000 -0.038 0.000 0.984 124 Q CA 3.168 59.017 55.803 0.077 0.000 0.869 124 Q CB -0.535 28.302 28.738 0.165 0.000 0.906 124 Q HN 0.189 8.504 8.270 0.075 0.000 0.426 125 R N -3.616 116.839 120.500 -0.075 0.000 2.211 125 R HA -0.287 4.023 4.340 -0.051 0.000 0.240 125 R C 1.564 177.789 176.300 -0.124 0.000 1.144 125 R CA 2.592 58.646 56.100 -0.077 0.000 0.992 125 R CB -0.472 29.789 30.300 -0.065 0.000 0.869 125 R HN -0.688 7.418 8.270 -0.067 0.123 0.462 126 I N -6.223 114.211 120.570 -0.227 0.000 2.439 126 I HA -0.242 3.810 4.170 -0.197 0.000 0.251 126 I C 0.554 176.475 176.117 -0.326 0.000 1.139 126 I CA 2.049 63.171 61.300 -0.297 0.000 1.438 126 I CB 0.142 37.885 38.000 -0.429 0.000 1.085 126 I HN -0.160 7.699 8.210 -0.278 0.185 0.427 127 H N -1.160 117.781 119.070 -0.215 0.000 2.317 127 H HA 0.015 4.468 4.556 -0.171 0.000 0.304 127 H C 1.092 176.310 175.328 -0.183 0.000 1.067 127 H CA 2.196 58.113 56.048 -0.217 0.000 1.352 127 H CB 0.743 30.295 29.762 -0.350 0.000 1.398 127 H HN -0.064 7.938 8.280 -0.222 0.145 0.510 128 T N -1.237 113.291 114.554 -0.043 0.000 2.870 128 T HA -0.316 3.997 4.350 -0.061 0.000 0.311 128 T C 1.074 175.746 174.700 -0.045 0.000 1.052 128 T CA 1.113 63.182 62.100 -0.051 0.000 1.131 128 T CB 0.711 69.555 68.868 -0.040 0.000 1.082 128 T HN -0.755 7.465 8.240 -0.034 0.000 0.511 129 G N 3.312 112.091 108.800 -0.036 0.000 2.404 129 G HA2 -0.091 3.851 3.960 -0.031 0.000 0.214 129 G HA3 -0.091 3.855 3.960 -0.023 0.000 0.214 129 G C -0.299 174.584 174.900 -0.027 0.000 1.189 129 G CA 0.013 45.096 45.100 -0.029 0.000 0.789 129 G HN 0.163 8.433 8.290 -0.034 0.000 0.533 130 E N 0.880 121.066 120.200 -0.023 0.000 2.492 130 E HA -0.094 4.245 4.350 -0.018 0.000 0.266 130 E C -0.635 175.949 176.600 -0.026 0.000 1.047 130 E CA 0.554 56.941 56.400 -0.021 0.000 0.968 130 E CB 0.447 30.136 29.700 -0.018 0.000 0.960 130 E HN -0.173 8.174 8.360 -0.022 0.000 0.452 131 K N 1.845 122.231 120.400 -0.023 0.000 2.507 131 K HA 0.163 4.465 4.320 -0.030 0.000 0.251 131 K C -0.523 176.065 176.600 -0.021 0.000 0.943 131 K CA -0.433 55.839 56.287 -0.025 0.000 0.794 131 K CB 0.713 33.198 32.500 -0.025 0.000 1.188 131 K HN 0.178 8.416 8.250 -0.019 0.000 0.428 132 S N 4.715 120.402 115.700 -0.022 0.000 2.566 132 S HA 0.065 4.525 4.470 -0.016 0.000 0.234 132 S C -0.061 174.528 174.600 -0.017 0.000 1.075 132 S CA 0.150 58.339 58.200 -0.018 0.000 0.926 132 S CB 1.399 64.588 63.200 -0.018 0.000 0.811 132 S HN 0.275 8.570 8.310 -0.025 0.000 0.518 133 G N 3.744 112.532 108.800 -0.020 0.000 2.880 133 G HA2 -0.146 3.802 3.960 -0.019 0.000 0.686 133 G HA3 -0.146 3.804 3.960 -0.016 0.000 0.686 133 G C -1.763 173.128 174.900 -0.015 0.000 1.505 133 G CA -0.733 44.356 45.100 -0.017 0.000 1.057 133 G HN -0.077 8.200 8.290 -0.023 0.000 0.599 134 P HA 0.162 4.575 4.420 -0.012 0.000 0.288 134 P C -1.086 176.209 177.300 -0.009 0.000 1.291 134 P CA -0.694 62.399 63.100 -0.011 0.000 0.766 134 P CB 0.814 32.508 31.700 -0.010 0.000 1.242 135 S N -2.175 113.520 115.700 -0.008 0.000 2.527 135 S HA 0.079 4.545 4.470 -0.007 0.000 0.225 135 S C 0.051 174.647 174.600 -0.006 0.000 1.046 135 S CA 0.663 58.859 58.200 -0.007 0.000 0.929 135 S CB 0.242 63.438 63.200 -0.006 0.000 0.851 135 S HN 0.137 8.442 8.310 -0.008 0.000 0.565 136 S N -0.559 115.138 115.700 -0.005 0.000 2.705 136 S HA 0.385 4.852 4.470 -0.005 0.000 0.280 136 S C -0.475 174.123 174.600 -0.004 0.000 1.174 136 S CA -0.341 57.856 58.200 -0.004 0.000 0.823 136 S CB 1.674 64.872 63.200 -0.004 0.000 1.162 136 S HN -0.047 8.260 8.310 -0.006 0.000 0.487 137 G N 0.000 108.798 108.800 -0.003 0.000 5.446 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 137 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 137 G HN 0.000 8.288 8.290 -0.003 0.000 0.925