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 3mcd_1_B DATA FIRST_RESID 16 DATA SEQUENCE ATDRLKLILA KERTLNLPYM EEMRKEIIAV IQKYTKSSDI HFKTLXXXXX DATA SEQUENCE XETIEVEIIL P 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 16 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 16 A C 0.000 177.589 177.584 0.009 0.000 1.274 16 A CA 0.000 52.041 52.037 0.007 0.000 0.836 16 A CB 0.000 19.004 19.000 0.006 0.000 0.831 17 T N -0.284 114.276 114.554 0.010 0.000 2.893 17 T HA 0.469 4.852 4.350 0.056 0.000 0.337 17 T C -1.994 172.714 174.700 0.013 0.000 1.587 17 T CA -0.213 61.894 62.100 0.012 0.000 1.066 17 T CB 1.260 70.136 68.868 0.013 0.000 1.414 17 T HN 0.189 8.429 8.240 -0.000 0.000 0.488 18 D N 1.041 121.449 120.400 0.014 0.000 2.411 18 D HA 0.687 5.361 4.640 0.056 0.000 0.251 18 D C 0.297 176.608 176.300 0.018 0.000 1.201 18 D CA -0.200 53.809 54.000 0.015 0.000 0.996 18 D CB 0.582 41.391 40.800 0.014 0.000 1.101 18 D HN 0.664 9.034 8.370 -0.000 0.000 0.504 19 R N -0.188 120.323 120.500 0.018 0.000 2.643 19 R HA 0.615 4.989 4.340 0.056 0.000 0.269 19 R C -2.028 174.286 176.300 0.022 0.000 1.037 19 R CA -0.899 55.215 56.100 0.023 0.000 0.894 19 R CB 0.698 31.012 30.300 0.024 0.000 1.238 19 R HN 0.359 8.629 8.270 -0.000 0.000 0.459 20 L N 1.527 122.766 121.223 0.027 0.000 2.334 20 L HA 0.617 4.991 4.340 0.056 0.000 0.272 20 L C -0.843 176.044 176.870 0.028 0.000 1.020 20 L CA -0.557 54.299 54.840 0.026 0.000 0.812 20 L CB 1.750 43.828 42.059 0.032 0.000 1.264 20 L HN 0.791 9.021 8.230 -0.000 0.000 0.439 21 K N 4.021 124.434 120.400 0.022 0.000 2.581 21 K HA 0.384 4.738 4.320 0.056 0.000 0.249 21 K C -1.995 174.614 176.600 0.016 0.000 0.966 21 K CA -0.537 55.762 56.287 0.020 0.000 0.811 21 K CB 1.455 33.961 32.500 0.010 0.000 1.223 21 K HN 0.561 8.811 8.250 -0.000 0.000 0.438 22 L N 7.119 128.354 121.223 0.020 0.000 2.280 22 L HA 0.531 4.905 4.340 0.056 0.000 0.287 22 L C -1.198 175.675 176.870 0.006 0.000 1.023 22 L CA -0.745 54.103 54.840 0.013 0.000 0.819 22 L CB 0.803 42.872 42.059 0.017 0.000 1.212 22 L HN 0.685 8.915 8.230 -0.000 0.000 0.420 23 I N 5.657 126.227 120.570 -0.001 0.000 2.406 23 I HA 0.325 4.529 4.170 0.056 0.000 0.290 23 I C -0.611 175.501 176.117 -0.009 0.000 0.999 23 I CA -0.461 60.835 61.300 -0.006 0.000 1.124 23 I CB 2.160 40.155 38.000 -0.007 0.000 1.289 23 I HN 0.495 8.705 8.210 -0.000 0.000 0.441 24 L N 6.316 127.530 121.223 -0.015 0.000 2.287 24 L HA 0.717 5.091 4.340 0.056 0.000 0.287 24 L C -0.062 176.798 176.870 -0.017 0.000 1.022 24 L CA -0.162 54.668 54.840 -0.016 0.000 0.814 24 L CB 1.432 43.475 42.059 -0.026 0.000 1.217 24 L HN 0.697 8.927 8.230 -0.000 0.000 0.420 25 A N 4.892 127.704 122.820 -0.013 0.000 2.356 25 A HA 0.908 5.262 4.320 0.056 0.000 0.323 25 A C -0.770 176.807 177.584 -0.013 0.000 1.119 25 A CA -0.475 51.555 52.037 -0.013 0.000 0.790 25 A CB 1.714 20.709 19.000 -0.009 0.000 1.273 25 A HN 0.752 8.902 8.150 -0.000 0.000 0.452 26 K N 0.224 120.615 120.400 -0.015 0.000 2.644 26 K HA 0.486 4.840 4.320 0.056 0.000 0.284 26 K C -1.486 175.105 176.600 -0.015 0.000 1.023 26 K CA -0.835 55.443 56.287 -0.015 0.000 0.809 26 K CB 0.557 33.043 32.500 -0.023 0.000 1.504 26 K HN 0.500 8.750 8.250 -0.000 0.000 0.365 27 E N 0.418 120.609 120.200 -0.015 0.000 2.231 27 E HA 0.262 4.646 4.350 0.056 0.000 0.277 27 E C -0.105 176.485 176.600 -0.018 0.000 0.999 27 E CA -0.758 55.634 56.400 -0.013 0.000 0.827 27 E CB 1.801 31.495 29.700 -0.010 0.000 1.101 27 E HN 0.506 8.866 8.360 -0.000 0.000 0.393 28 R N 1.731 122.222 120.500 -0.015 0.000 2.357 28 R HA -0.071 4.303 4.340 0.056 0.000 0.202 28 R C 0.786 177.076 176.300 -0.017 0.000 1.047 28 R CA 1.104 57.194 56.100 -0.017 0.000 1.034 28 R CB -0.010 30.282 30.300 -0.013 0.000 0.875 28 R HN 0.515 8.785 8.270 -0.000 0.000 0.473 29 T N 0.639 115.184 114.554 -0.015 0.000 2.937 29 T HA 0.080 4.463 4.350 0.056 0.000 0.260 29 T C 0.682 175.372 174.700 -0.016 0.000 1.051 29 T CA 0.453 62.546 62.100 -0.013 0.000 1.141 29 T CB 0.055 68.918 68.868 -0.008 0.000 0.879 29 T HN 0.111 8.351 8.240 -0.000 0.000 0.459 30 L N 2.196 123.406 121.223 -0.022 0.000 2.453 30 L HA 0.374 4.748 4.340 0.056 0.000 0.261 30 L C 0.578 177.421 176.870 -0.046 0.000 1.179 30 L CA -0.542 54.280 54.840 -0.029 0.000 0.813 30 L CB 0.078 42.118 42.059 -0.031 0.000 1.110 30 L HN 0.114 8.344 8.230 -0.000 0.000 0.466 31 N N 2.703 121.374 118.700 -0.049 0.000 2.746 31 N HA 0.257 5.031 4.740 0.056 0.000 0.250 31 N C -1.192 174.253 175.510 -0.108 0.000 1.146 31 N CA -0.351 52.659 53.050 -0.066 0.000 0.828 31 N CB 0.779 39.244 38.487 -0.036 0.000 1.158 31 N HN 0.555 8.935 8.380 -0.000 0.000 0.519 32 L N 4.824 125.919 121.223 -0.213 0.000 2.334 32 L HA 0.304 4.677 4.340 0.056 0.000 0.286 32 L C -1.070 175.540 176.870 -0.434 0.000 1.108 32 L CA -1.189 53.368 54.840 -0.472 0.000 0.875 32 L CB 0.896 42.507 42.059 -0.747 0.000 1.246 32 L HN 0.282 8.512 8.230 -0.000 0.000 0.439 33 P HA -0.151 4.269 4.420 -0.000 0.000 0.250 33 P C 0.072 177.384 177.300 0.021 0.000 1.239 33 P CA 0.996 64.075 63.100 -0.035 0.000 0.756 33 P CB -0.260 31.484 31.700 0.073 0.000 1.013 34 Y N -5.909 114.385 120.300 -0.010 0.000 2.888 34 Y HA 0.391 4.972 4.550 0.053 0.000 0.260 34 Y C 1.617 177.506 175.900 -0.019 0.000 1.113 34 Y CA -0.799 57.293 58.100 -0.013 0.000 1.237 34 Y CB -1.109 37.345 38.460 -0.011 0.000 1.307 34 Y HN -0.347 7.933 8.280 -0.000 0.000 0.580 35 M N 1.819 121.113 119.600 -0.511 0.000 2.286 35 M HA -0.125 4.389 4.480 0.056 0.000 0.262 35 M C 0.480 176.703 176.300 -0.129 0.000 1.071 35 M CA 1.761 56.857 55.300 -0.341 0.000 1.091 35 M CB -0.704 31.732 32.600 -0.274 0.000 1.260 35 M HN 0.558 8.848 8.290 -0.000 0.000 0.442 36 E N 0.808 120.945 120.200 -0.105 0.000 1.881 36 E HA 0.028 4.412 4.350 0.056 0.000 0.264 36 E C 0.378 176.958 176.600 -0.034 0.000 1.243 36 E CA 0.609 56.963 56.400 -0.076 0.000 0.965 36 E CB -0.021 29.638 29.700 -0.069 0.000 1.055 36 E HN 0.480 8.841 8.360 -0.000 0.000 0.412 37 E N 2.875 123.065 120.200 -0.017 0.000 1.232 37 E HA -0.094 4.289 4.350 0.056 0.000 0.212 37 E C 0.676 177.294 176.600 0.030 0.000 1.047 37 E CA 0.107 56.518 56.400 0.019 0.000 1.026 37 E CB -0.825 28.915 29.700 0.065 0.000 4.760 37 E HN 0.489 8.849 8.360 -0.000 0.000 0.657 38 M N 0.746 120.377 119.600 0.052 0.000 2.287 38 M HA 0.112 4.626 4.480 0.056 0.000 0.266 38 M C 2.190 178.484 176.300 -0.010 0.000 1.079 38 M CA 1.000 56.337 55.300 0.063 0.000 1.146 38 M CB 0.004 32.679 32.600 0.126 0.000 1.374 38 M HN 0.089 8.379 8.290 -0.000 0.000 0.435 39 R N 1.302 121.768 120.500 -0.057 0.000 2.159 39 R HA -0.141 4.233 4.340 0.056 0.000 0.237 39 R C 1.310 177.513 176.300 -0.162 0.000 1.131 39 R CA 1.559 57.579 56.100 -0.134 0.000 0.982 39 R CB -0.133 30.060 30.300 -0.178 0.000 0.868 39 R HN 0.426 8.696 8.270 -0.000 0.000 0.453 40 K N -0.108 120.234 120.400 -0.097 0.000 2.139 40 K HA 0.066 4.420 4.320 0.056 0.000 0.217 40 K C 1.918 178.504 176.600 -0.025 0.000 1.025 40 K CA 0.072 56.316 56.287 -0.072 0.000 0.947 40 K CB -0.305 32.169 32.500 -0.042 0.000 0.897 40 K HN -0.013 8.237 8.250 -0.000 0.000 0.457 41 E N 1.141 121.341 120.200 -0.001 0.000 2.233 41 E HA -0.289 4.094 4.350 0.056 0.000 0.210 41 E C 1.979 178.591 176.600 0.019 0.000 1.046 41 E CA 1.521 57.929 56.400 0.014 0.000 0.844 41 E CB -0.331 29.381 29.700 0.020 0.000 0.741 41 E HN 0.296 8.656 8.360 -0.000 0.000 0.465 42 I N 0.623 121.199 120.570 0.011 0.000 2.208 42 I HA -0.309 3.895 4.170 0.056 0.000 0.245 42 I C 2.364 178.497 176.117 0.026 0.000 1.097 42 I CA 0.983 62.293 61.300 0.017 0.000 1.363 42 I CB -0.141 37.861 38.000 0.003 0.000 1.051 42 I HN 0.121 8.331 8.210 -0.000 0.000 0.413 43 I N 0.491 121.067 120.570 0.009 0.000 2.179 43 I HA -0.313 3.891 4.170 0.056 0.000 0.242 43 I C 2.786 178.932 176.117 0.049 0.000 1.088 43 I CA 1.317 62.635 61.300 0.030 0.000 1.357 43 I CB -0.662 37.352 38.000 0.023 0.000 1.051 43 I HN 0.194 8.404 8.210 -0.000 0.000 0.409 44 A N 0.580 123.423 122.820 0.038 0.000 1.997 44 A HA -0.198 4.155 4.320 0.056 0.000 0.221 44 A C 2.352 179.967 177.584 0.053 0.000 1.172 44 A CA 2.144 54.202 52.037 0.035 0.000 0.645 44 A CB -1.037 17.978 19.000 0.025 0.000 0.813 44 A HN 0.320 8.470 8.150 -0.000 0.000 0.454 45 V N -0.021 119.945 119.914 0.087 0.000 2.871 45 V HA -0.163 3.990 4.120 0.056 0.000 0.256 45 V C 2.134 178.370 176.094 0.237 0.000 1.082 45 V CA 1.667 64.071 62.300 0.172 0.000 1.105 45 V CB -0.646 31.262 31.823 0.142 0.000 0.713 45 V HN 0.649 8.839 8.190 -0.000 0.000 0.473 46 I N -1.386 119.269 120.570 0.141 0.000 2.731 46 I HA -0.057 4.147 4.170 0.056 0.000 0.260 46 I C 2.437 178.624 176.117 0.117 0.000 1.138 46 I CA 0.736 62.118 61.300 0.137 0.000 1.461 46 I CB -0.509 37.545 38.000 0.089 0.000 1.128 46 I HN 0.185 8.395 8.210 -0.000 0.000 0.438 47 Q N 2.514 122.360 119.800 0.077 0.000 2.079 47 Q HA -0.200 4.174 4.340 0.056 0.000 0.200 47 Q C 2.092 178.098 176.000 0.009 0.000 0.974 47 Q CA 1.861 57.692 55.803 0.048 0.000 0.840 47 Q CB 0.040 28.801 28.738 0.039 0.000 0.898 47 Q HN 0.585 8.855 8.270 -0.000 0.000 0.430 48 K N -1.762 118.611 120.400 -0.045 0.000 2.504 48 K HA -0.115 4.239 4.320 0.056 0.000 0.195 48 K C 0.741 177.160 176.600 -0.301 0.000 1.036 48 K CA 1.133 57.309 56.287 -0.185 0.000 0.984 48 K CB 0.050 32.379 32.500 -0.284 0.000 0.788 48 K HN 0.244 8.494 8.250 -0.000 0.000 0.488 49 Y N 0.446 120.754 120.300 0.013 0.000 2.467 49 Y HA 0.037 4.587 4.550 -0.001 0.000 0.259 49 Y C 2.106 178.013 175.900 0.012 0.000 1.084 49 Y CA 0.478 58.584 58.100 0.011 0.000 1.275 49 Y CB 1.244 39.710 38.460 0.010 0.000 1.208 49 Y HN 0.299 8.579 8.280 -0.000 0.000 0.511 50 T N -3.745 110.899 114.554 0.150 0.000 2.990 50 T HA 0.160 4.544 4.350 0.056 0.000 0.250 50 T C 0.812 175.548 174.700 0.059 0.000 1.041 50 T CA 0.210 62.367 62.100 0.095 0.000 1.010 50 T CB 0.023 68.940 68.868 0.082 0.000 1.003 50 T HN -0.025 8.215 8.240 -0.000 0.000 0.499 51 K N 1.058 121.484 120.400 0.043 0.000 3.160 51 K HA -0.134 4.220 4.320 0.056 0.000 0.280 51 K C 0.072 176.687 176.600 0.026 0.000 1.154 51 K CA 0.734 57.034 56.287 0.022 0.000 0.822 51 K CB -2.207 30.304 32.500 0.018 0.000 1.239 51 K HN 0.541 8.791 8.250 -0.000 0.000 0.489 52 S N -0.090 115.631 115.700 0.036 0.000 2.505 52 S HA 0.298 4.802 4.470 0.056 0.000 0.276 52 S C 1.347 175.966 174.600 0.031 0.000 1.274 52 S CA 0.068 58.290 58.200 0.035 0.000 1.053 52 S CB 0.972 64.199 63.200 0.046 0.000 0.919 52 S HN 0.360 8.670 8.310 -0.000 0.000 0.490 53 S N 3.062 118.775 115.700 0.023 0.000 2.439 53 S HA 0.052 4.556 4.470 0.056 0.000 0.224 53 S C 0.480 175.090 174.600 0.016 0.000 1.029 53 S CA 0.010 58.220 58.200 0.016 0.000 0.946 53 S CB -0.231 62.974 63.200 0.009 0.000 0.797 53 S HN 0.776 9.086 8.310 -0.000 0.000 0.504 54 D N 1.287 121.699 120.400 0.020 0.000 2.313 54 D HA 0.483 5.157 4.640 0.056 0.000 0.239 54 D C -0.913 175.411 176.300 0.041 0.000 1.142 54 D CA -0.252 53.759 54.000 0.019 0.000 0.847 54 D CB 0.567 41.378 40.800 0.018 0.000 1.082 54 D HN 0.351 8.721 8.370 -0.000 0.000 0.480 55 I N 2.939 123.532 120.570 0.038 0.000 2.692 55 I HA 0.203 4.407 4.170 0.056 0.000 0.293 55 I C -0.746 175.422 176.117 0.085 0.000 1.200 55 I CA -0.821 60.532 61.300 0.089 0.000 1.036 55 I CB 2.606 40.685 38.000 0.132 0.000 1.258 55 I HN 0.375 8.585 8.210 -0.000 0.000 0.421 56 H N 6.551 125.638 119.070 0.029 0.000 2.800 56 H HA 0.560 5.149 4.556 0.055 0.000 0.322 56 H C -1.561 173.839 175.328 0.121 0.000 0.979 56 H CA -0.793 55.248 56.048 -0.012 0.000 1.277 56 H CB 1.118 30.876 29.762 -0.008 0.000 1.484 56 H HN 0.466 8.746 8.280 -0.000 0.000 0.512 57 F N 3.484 123.621 119.950 0.312 0.000 2.469 57 F HA 0.587 5.152 4.527 0.063 0.000 0.332 57 F C -1.069 174.844 175.800 0.188 0.000 1.103 57 F CA -0.964 57.132 58.000 0.159 0.000 0.979 57 F CB 1.282 40.331 39.000 0.081 0.000 1.137 57 F HN 0.401 8.701 8.300 -0.000 0.000 0.463 58 K N 0.377 120.948 120.400 0.284 0.000 2.579 58 K HA 0.678 5.032 4.320 0.056 0.000 0.284 58 K C -1.559 175.098 176.600 0.094 0.000 0.990 58 K CA -1.004 55.390 56.287 0.179 0.000 0.880 58 K CB 1.814 34.363 32.500 0.080 0.000 1.488 58 K HN 0.569 8.819 8.250 -0.000 0.000 0.425 59 T N 1.500 116.098 114.554 0.073 0.000 2.902 59 T HA 0.430 4.813 4.350 0.056 0.000 0.283 59 T C -0.396 174.314 174.700 0.016 0.000 1.009 59 T CA -0.840 61.282 62.100 0.036 0.000 1.051 59 T CB 0.697 69.586 68.868 0.034 0.000 0.999 59 T HN 0.282 8.522 8.240 -0.000 0.000 0.474 68 T N 4.455 119.000 114.554 -0.014 0.000 3.187 68 T HA 0.293 4.677 4.350 0.056 0.000 0.328 68 T C -0.241 174.451 174.700 -0.012 0.000 0.951 68 T CA -0.640 61.451 62.100 -0.015 0.000 1.049 68 T CB 0.106 68.967 68.868 -0.012 0.000 1.015 68 T HN 0.303 8.543 8.240 -0.000 0.000 0.461 69 I N 2.719 123.278 120.570 -0.018 0.000 2.692 69 I HA 0.271 4.475 4.170 0.056 0.000 0.284 69 I C 0.642 176.754 176.117 -0.009 0.000 1.159 69 I CA 0.085 61.376 61.300 -0.016 0.000 1.423 69 I CB 0.109 38.082 38.000 -0.045 0.000 1.380 69 I HN 0.666 8.876 8.210 -0.000 0.000 0.580 70 E N 4.740 124.946 120.200 0.010 0.000 2.283 70 E HA 0.438 4.822 4.350 0.056 0.000 0.258 70 E C -1.412 175.212 176.600 0.040 0.000 0.893 70 E CA -0.489 55.913 56.400 0.003 0.000 0.798 70 E CB 2.462 32.144 29.700 -0.029 0.000 1.242 70 E HN 0.282 8.642 8.360 -0.000 0.000 0.414 71 V N 3.670 123.615 119.914 0.050 0.000 2.334 71 V HA 0.170 4.324 4.120 0.056 0.000 0.281 71 V C -0.185 175.958 176.094 0.081 0.000 1.016 71 V CA -0.744 61.624 62.300 0.112 0.000 0.832 71 V CB 1.098 32.983 31.823 0.103 0.000 0.999 71 V HN 0.564 8.754 8.190 -0.000 0.000 0.439 72 E N 5.760 126.012 120.200 0.086 0.000 2.109 72 E HA 0.504 4.888 4.350 0.056 0.000 0.278 72 E C -0.941 175.712 176.600 0.088 0.000 0.954 72 E CA -0.732 55.707 56.400 0.065 0.000 0.779 72 E CB 2.173 31.895 29.700 0.037 0.000 1.093 72 E HN 0.343 8.703 8.360 -0.000 0.000 0.401 73 I N 3.109 123.721 120.570 0.070 0.000 2.566 73 I HA 0.428 4.631 4.170 0.056 0.000 0.303 73 I C 0.349 176.497 176.117 0.052 0.000 0.983 73 I CA -0.993 60.348 61.300 0.068 0.000 1.235 73 I CB 0.926 38.964 38.000 0.063 0.000 1.386 73 I HN 0.563 8.773 8.210 -0.000 0.000 0.494 74 I N 5.110 125.709 120.570 0.047 0.000 2.548 74 I HA 0.258 4.462 4.170 0.056 0.000 0.287 74 I C -0.694 175.442 176.117 0.032 0.000 1.103 74 I CA -0.550 60.772 61.300 0.036 0.000 1.049 74 I CB 2.071 40.092 38.000 0.034 0.000 1.232 74 I HN 0.262 8.472 8.210 -0.000 0.000 0.429 75 L N 7.736 128.977 121.223 0.029 0.000 2.456 75 L HA 0.617 4.990 4.340 0.056 0.000 0.257 75 L C -2.027 174.856 176.870 0.021 0.000 1.162 75 L CA -1.032 53.824 54.840 0.027 0.000 0.808 75 L CB -0.078 41.997 42.059 0.028 0.000 1.136 75 L HN 0.421 8.651 8.230 -0.000 0.000 0.466 76 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 76 P CA 0.000 63.109 63.100 0.016 0.000 0.800 76 P CB 0.000 31.709 31.700 0.014 0.000 0.726