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 3dz6_1_B DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSRXXXX XXXGSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LSE 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.465 175.328 0.228 0.000 0.993 5 H CA 0.000 56.130 56.048 0.137 0.000 1.023 5 H CB 0.000 29.817 29.762 0.091 0.000 1.292 6 F N 5.759 125.391 119.950 -0.530 0.000 2.619 6 F HA 0.597 5.132 4.527 0.013 0.000 0.308 6 F C -2.336 173.271 175.800 -0.321 0.000 1.097 6 F CA -0.744 57.065 58.000 -0.319 0.000 0.953 6 F CB 1.710 40.627 39.000 -0.138 0.000 1.287 6 F HN 0.380 nan 8.300 nan 0.000 0.446 7 F N 4.399 123.548 119.950 -1.334 0.000 2.573 7 F HA 0.442 4.980 4.527 0.019 0.000 0.316 7 F C -1.041 174.095 175.800 -1.106 0.000 1.148 7 F CA -0.585 56.876 58.000 -0.898 0.000 0.940 7 F CB 1.431 40.171 39.000 -0.434 0.000 1.214 7 F HN 0.515 nan 8.300 nan 0.000 0.448 8 E N 3.568 123.047 120.200 -1.202 0.000 1.996 8 E HA 0.330 4.694 4.350 0.023 0.000 0.280 8 E C 0.911 177.231 176.600 -0.467 0.000 1.092 8 E CA 0.369 56.394 56.400 -0.625 0.000 0.862 8 E CB 1.011 30.534 29.700 -0.294 0.000 1.066 8 E HN 0.783 nan 8.360 nan 0.000 0.396 9 G N 3.395 112.131 108.800 -0.108 0.000 2.421 9 G HA2 -0.141 3.833 3.960 0.023 0.000 0.217 9 G HA3 -0.141 3.833 3.960 0.023 0.000 0.217 9 G C 0.532 175.449 174.900 0.029 0.000 1.143 9 G CA 0.270 45.425 45.100 0.092 0.000 0.784 9 G HN 0.532 nan 8.290 nan 0.000 0.541 10 T N 2.012 116.560 114.554 -0.009 0.000 2.866 10 T HA 0.239 4.603 4.350 0.023 0.000 0.293 10 T C -0.043 174.648 174.700 -0.014 0.000 1.005 10 T CA 0.553 62.652 62.100 -0.001 0.000 1.162 10 T CB 0.851 69.721 68.868 0.004 0.000 0.968 10 T HN 0.355 nan 8.240 nan 0.000 0.530 11 E N 1.995 122.196 120.200 0.002 0.000 2.232 11 E HA 0.459 4.823 4.350 0.023 0.000 0.265 11 E C -0.232 176.367 176.600 -0.002 0.000 1.001 11 E CA -0.858 55.542 56.400 0.000 0.000 0.870 11 E CB 1.162 30.870 29.700 0.013 0.000 1.175 11 E HN 0.425 nan 8.360 nan 0.000 0.407 12 K N 1.031 121.428 120.400 -0.005 0.000 2.182 12 K HA 0.517 4.851 4.320 0.023 0.000 0.262 12 K C -1.217 175.383 176.600 0.000 0.000 0.957 12 K CA -0.892 55.393 56.287 -0.003 0.000 0.842 12 K CB 1.266 33.762 32.500 -0.006 0.000 1.099 12 K HN 0.187 nan 8.250 nan 0.000 0.438 13 L N 3.991 125.215 121.223 0.003 0.000 2.381 13 L HA 0.499 4.853 4.340 0.023 0.000 0.274 13 L C -1.862 175.010 176.870 0.004 0.000 0.988 13 L CA -0.879 53.963 54.840 0.003 0.000 0.824 13 L CB 1.579 43.643 42.059 0.007 0.000 1.263 13 L HN 0.569 nan 8.230 nan 0.000 0.410 14 L N 4.475 125.697 121.223 -0.000 0.000 2.356 14 L HA 0.646 5.000 4.340 0.023 0.000 0.277 14 L C -1.023 175.842 176.870 -0.008 0.000 0.996 14 L CA 0.036 54.876 54.840 0.001 0.000 0.822 14 L CB 1.669 43.730 42.059 0.004 0.000 1.256 14 L HN 0.798 nan 8.230 nan 0.000 0.413 15 E N 4.118 124.318 120.200 -0.000 0.000 2.241 15 E HA 0.664 5.028 4.350 0.023 0.000 0.263 15 E C -1.978 174.615 176.600 -0.012 0.000 0.882 15 E CA -0.676 55.717 56.400 -0.011 0.000 0.769 15 E CB 1.849 31.577 29.700 0.046 0.000 1.185 15 E HN 0.490 nan 8.360 nan 0.000 0.415 16 V N 4.474 124.326 119.914 -0.104 0.000 2.577 16 V HA 0.435 4.570 4.120 0.023 0.000 0.303 16 V C -1.130 174.787 176.094 -0.295 0.000 1.042 16 V CA -0.787 61.396 62.300 -0.196 0.000 0.872 16 V CB 1.162 32.787 31.823 -0.330 0.000 0.998 16 V HN 0.664 nan 8.190 nan 0.000 0.423 17 W N 3.798 124.917 121.300 -0.301 0.000 2.478 17 W HA 0.760 5.434 4.660 0.023 0.000 0.318 17 W C -0.403 175.939 176.519 -0.294 0.000 1.062 17 W CA -0.406 56.837 57.345 -0.169 0.000 1.210 17 W CB 1.308 30.724 29.460 -0.072 0.000 1.325 17 W HN 0.378 nan 8.180 nan 0.000 0.496 18 F N 1.500 121.585 119.950 0.225 0.000 2.509 18 F HA 0.721 5.262 4.527 0.023 0.000 0.334 18 F C 0.676 176.563 175.800 0.144 0.000 1.060 18 F CA -0.610 57.478 58.000 0.148 0.000 0.997 18 F CB 1.660 40.714 39.000 0.091 0.000 1.271 18 F HN 0.032 nan 8.300 nan 0.000 0.488 19 S N -0.173 115.726 115.700 0.332 0.000 2.556 19 S HA 0.569 5.053 4.470 0.023 0.000 0.271 19 S C -0.712 173.985 174.600 0.160 0.000 1.135 19 S CA -1.030 57.290 58.200 0.200 0.000 0.858 19 S CB 2.254 65.537 63.200 0.138 0.000 1.114 19 S HN 0.452 nan 8.310 nan 0.000 0.468 29 S N 0.938 116.622 115.700 -0.027 0.000 2.436 29 S HA 0.332 4.816 4.470 0.023 0.000 0.228 29 S C 2.022 176.619 174.600 -0.006 0.000 1.014 29 S CA 1.147 59.338 58.200 -0.015 0.000 0.950 29 S CB 0.048 63.237 63.200 -0.018 0.000 0.784 29 S HN 2.627 nan 8.310 nan 0.000 0.504 30 G N 0.914 109.707 108.800 -0.012 0.000 2.160 30 G HA2 -0.191 3.783 3.960 0.023 0.000 0.251 30 G HA3 -0.191 3.783 3.960 0.023 0.000 0.251 30 G C -0.377 174.531 174.900 0.014 0.000 1.008 30 G CA 0.324 45.427 45.100 0.005 0.000 0.724 30 G HN 0.691 nan 8.290 nan 0.000 0.514 31 D N -0.738 119.663 120.400 0.001 0.000 2.890 31 D HA 0.357 5.011 4.640 0.023 0.000 0.233 31 D C 1.503 177.810 176.300 0.011 0.000 1.306 31 D CA -0.714 53.297 54.000 0.018 0.000 0.929 31 D CB 1.029 41.844 40.800 0.025 0.000 1.512 31 D HN -0.025 nan 8.370 nan 0.000 0.568 32 L N 2.783 124.024 121.223 0.029 0.000 2.191 32 L HA -0.062 4.292 4.340 0.023 0.000 0.212 32 L C 2.201 179.165 176.870 0.157 0.000 1.103 32 L CA 0.815 55.695 54.840 0.066 0.000 0.769 32 L CB -0.054 42.073 42.059 0.114 0.000 0.908 32 L HN 0.249 nan 8.230 nan 0.000 0.438 33 R N -0.856 119.725 120.500 0.135 0.000 2.285 33 R HA -0.086 4.268 4.340 0.023 0.000 0.213 33 R C 1.983 178.363 176.300 0.133 0.000 1.068 33 R CA 1.133 57.335 56.100 0.169 0.000 1.004 33 R CB -0.386 29.981 30.300 0.112 0.000 0.873 33 R HN 0.276 nan 8.270 nan 0.000 0.467 34 T N 1.018 115.611 114.554 0.065 0.000 2.995 34 T HA 0.057 4.421 4.350 0.023 0.000 0.269 34 T C 0.859 175.544 174.700 -0.025 0.000 1.091 34 T CA 0.454 62.564 62.100 0.016 0.000 1.128 34 T CB 0.001 68.860 68.868 -0.014 0.000 0.891 34 T HN 0.108 nan 8.240 nan 0.000 0.492 35 I N 4.468 125.004 120.570 -0.055 0.000 2.664 35 I HA 0.062 4.246 4.170 0.023 0.000 0.284 35 I C -1.780 174.207 176.117 -0.217 0.000 1.154 35 I CA -1.680 59.459 61.300 -0.268 0.000 1.402 35 I CB 0.326 37.970 38.000 -0.593 0.000 1.395 35 I HN 0.035 nan 8.210 nan 0.000 0.545 36 P HA 0.025 nan 4.420 nan 0.000 0.272 36 P C 0.287 177.534 177.300 -0.089 0.000 1.223 36 P CA -0.439 62.604 63.100 -0.095 0.000 0.784 36 P CB 0.830 32.478 31.700 -0.087 0.000 0.923 37 R N 2.875 123.437 120.500 0.103 0.000 2.103 37 R HA -0.188 4.166 4.340 0.023 0.000 0.242 37 R C 2.230 178.592 176.300 0.104 0.000 1.142 37 R CA 2.704 58.931 56.100 0.212 0.000 0.960 37 R CB -1.597 28.819 30.300 0.194 0.000 0.858 37 R HN 0.601 nan 8.270 nan 0.000 0.439 38 S N -0.003 115.710 115.700 0.021 0.000 2.400 38 S HA -0.133 4.351 4.470 0.023 0.000 0.232 38 S C 1.604 176.176 174.600 -0.047 0.000 1.025 38 S CA 1.177 59.375 58.200 -0.004 0.000 0.993 38 S CB -0.328 62.861 63.200 -0.019 0.000 0.808 38 S HN 0.393 nan 8.310 nan 0.000 0.478 39 E N 0.725 120.835 120.200 -0.151 0.000 2.107 39 E HA -0.053 4.311 4.350 0.023 0.000 0.191 39 E C 1.657 178.142 176.600 -0.191 0.000 0.982 39 E CA 0.863 57.118 56.400 -0.242 0.000 0.809 39 E CB -0.390 29.055 29.700 -0.424 0.000 0.756 39 E HN 0.818 nan 8.360 nan 0.000 0.459 40 W N 1.722 122.975 121.300 -0.078 0.000 2.388 40 W HA -0.124 4.550 4.660 0.024 0.000 0.294 40 W C 1.943 178.403 176.519 -0.098 0.000 1.212 40 W CA 0.305 57.575 57.345 -0.124 0.000 1.271 40 W CB 0.000 29.326 29.460 -0.223 0.000 1.126 40 W HN 0.003 nan 8.180 nan 0.000 0.535 41 D N 0.496 120.988 120.400 0.153 0.000 2.117 41 D HA -0.174 4.480 4.640 0.023 0.000 0.197 41 D C 2.007 178.340 176.300 0.055 0.000 0.987 41 D CA 1.455 55.506 54.000 0.085 0.000 0.829 41 D CB -0.588 40.251 40.800 0.064 0.000 0.961 41 D HN 0.192 nan 8.370 nan 0.000 0.460 42 I N 0.408 120.997 120.570 0.032 0.000 2.202 42 I HA -0.223 3.961 4.170 0.023 0.000 0.242 42 I C 2.342 178.474 176.117 0.025 0.000 1.091 42 I CA 0.423 61.730 61.300 0.013 0.000 1.368 42 I CB -0.136 37.854 38.000 -0.017 0.000 1.058 42 I HN 0.011 nan 8.210 nan 0.000 0.410 43 L N 1.004 122.252 121.223 0.042 0.000 2.012 43 L HA -0.179 4.175 4.340 0.023 0.000 0.210 43 L C 2.226 179.138 176.870 0.070 0.000 1.073 43 L CA 1.914 56.793 54.840 0.066 0.000 0.748 43 L CB -0.648 41.489 42.059 0.129 0.000 0.891 43 L HN 0.153 nan 8.230 nan 0.000 0.431 44 L N -0.725 120.544 121.223 0.077 0.000 2.275 44 L HA -0.175 4.180 4.340 0.023 0.000 0.215 44 L C 2.549 179.439 176.870 0.034 0.000 1.119 44 L CA 1.017 55.885 54.840 0.047 0.000 0.790 44 L CB -0.575 41.503 42.059 0.031 0.000 0.919 44 L HN 0.316 nan 8.230 nan 0.000 0.443 45 K N 0.230 120.650 120.400 0.034 0.000 2.097 45 K HA -0.197 4.137 4.320 0.023 0.000 0.206 45 K C 1.527 178.140 176.600 0.023 0.000 1.049 45 K CA 1.488 57.791 56.287 0.026 0.000 0.933 45 K CB 0.082 32.595 32.500 0.022 0.000 0.717 45 K HN 0.266 nan 8.250 nan 0.000 0.442 46 D N -0.025 120.389 120.400 0.024 0.000 2.178 46 D HA -0.107 4.547 4.640 0.023 0.000 0.202 46 D C 1.712 178.025 176.300 0.020 0.000 0.974 46 D CA 0.824 54.836 54.000 0.021 0.000 0.841 46 D CB 0.136 40.948 40.800 0.021 0.000 0.953 46 D HN 0.036 nan 8.370 nan 0.000 0.478 47 V N 0.108 120.036 119.914 0.023 0.000 3.041 47 V HA -0.107 4.027 4.120 0.023 0.000 0.260 47 V C 0.602 176.706 176.094 0.018 0.000 1.105 47 V CA 0.667 62.979 62.300 0.019 0.000 1.125 47 V CB -0.495 31.339 31.823 0.019 0.000 0.730 47 V HN 0.299 nan 8.190 nan 0.000 0.479 48 Q N -1.003 118.810 119.800 0.021 0.000 2.477 48 Q HA -0.171 4.183 4.340 0.023 0.000 0.279 48 Q C -0.162 175.856 176.000 0.030 0.000 1.144 48 Q CA 0.483 56.301 55.803 0.024 0.000 0.898 48 Q CB -2.023 26.727 28.738 0.021 0.000 1.244 48 Q HN 0.853 nan 8.270 nan 0.000 0.485 49 C N -2.493 116.824 119.300 0.029 0.000 3.332 49 C HA 0.961 5.435 4.460 0.023 0.000 0.329 49 C C -0.039 174.967 174.990 0.027 0.000 1.434 49 C CA 0.038 59.076 59.018 0.033 0.000 1.314 49 C CB 2.220 29.980 27.740 0.032 0.000 1.664 49 C HN 0.592 nan 8.230 nan 0.000 0.457 50 S N -0.199 115.517 115.700 0.028 0.000 2.638 50 S HA 0.750 5.234 4.470 0.023 0.000 0.274 50 S C -1.151 173.466 174.600 0.029 0.000 1.157 50 S CA -0.727 57.489 58.200 0.027 0.000 0.826 50 S CB 0.770 63.989 63.200 0.032 0.000 1.139 50 S HN 0.925 nan 8.310 nan 0.000 0.474 51 I N 1.797 122.389 120.570 0.038 0.000 2.416 51 I HA 0.279 4.463 4.170 0.023 0.000 0.288 51 I C 0.887 177.044 176.117 0.066 0.000 1.051 51 I CA -0.455 60.886 61.300 0.068 0.000 1.375 51 I CB 0.881 38.948 38.000 0.112 0.000 1.407 51 I HN 0.765 nan 8.210 nan 0.000 0.516 52 I N 1.399 122.004 120.570 0.059 0.000 4.288 52 I HA 0.360 4.544 4.170 0.023 0.000 0.331 52 I C 0.501 176.638 176.117 0.033 0.000 1.322 52 I CA 0.052 61.376 61.300 0.039 0.000 1.149 52 I CB 0.725 38.738 38.000 0.022 0.000 1.112 52 I HN 0.453 nan 8.210 nan 0.000 0.403 53 S N 0.439 116.165 115.700 0.043 0.000 2.543 53 S HA 0.724 5.208 4.470 0.023 0.000 0.274 53 S C -1.232 173.358 174.600 -0.017 0.000 1.149 53 S CA -0.416 57.790 58.200 0.010 0.000 0.866 53 S CB 2.209 65.402 63.200 -0.011 0.000 1.111 53 S HN 0.045 nan 8.310 nan 0.000 0.457 54 V N 2.742 122.604 119.914 -0.086 0.000 2.760 54 V HA 0.708 4.842 4.120 0.023 0.000 0.309 54 V C -0.616 175.342 176.094 -0.227 0.000 1.077 54 V CA -0.608 61.535 62.300 -0.262 0.000 0.910 54 V CB 2.110 33.774 31.823 -0.265 0.000 1.008 54 V HN 0.889 nan 8.190 nan 0.000 0.424 55 T N 4.205 118.584 114.554 -0.292 0.000 2.881 55 T HA 0.461 4.825 4.350 0.023 0.000 0.291 55 T C -0.679 173.896 174.700 -0.209 0.000 0.990 55 T CA -0.709 61.277 62.100 -0.189 0.000 0.976 55 T CB 1.179 69.967 68.868 -0.134 0.000 0.970 55 T HN 0.591 nan 8.240 nan 0.000 0.438 56 K N 2.549 122.861 120.400 -0.147 0.000 2.206 56 K HA 0.683 5.017 4.320 0.023 0.000 0.264 56 K C 0.303 176.860 176.600 -0.071 0.000 0.967 56 K CA -0.803 55.414 56.287 -0.116 0.000 0.844 56 K CB 1.683 34.129 32.500 -0.089 0.000 1.099 56 K HN 0.717 nan 8.250 nan 0.000 0.441 57 T N -2.220 112.298 114.554 -0.059 0.000 2.883 57 T HA 0.149 4.513 4.350 0.023 0.000 0.284 57 T C 0.856 175.542 174.700 -0.023 0.000 1.041 57 T CA -0.669 61.408 62.100 -0.037 0.000 1.007 57 T CB 1.411 70.258 68.868 -0.035 0.000 1.220 57 T HN 0.540 nan 8.240 nan 0.000 0.552 58 D N -0.288 120.105 120.400 -0.013 0.000 2.144 58 D HA -0.054 4.600 4.640 0.023 0.000 0.199 58 D C 1.790 178.091 176.300 0.002 0.000 0.984 58 D CA 1.322 55.321 54.000 -0.003 0.000 0.834 58 D CB 0.081 40.882 40.800 0.001 0.000 0.955 58 D HN 0.570 nan 8.370 nan 0.000 0.465 59 K N -1.032 119.368 120.400 0.000 0.000 2.334 59 K HA 0.093 4.427 4.320 0.023 0.000 0.195 59 K C 0.324 176.922 176.600 -0.003 0.000 1.045 59 K CA 0.263 56.553 56.287 0.006 0.000 1.004 59 K CB 0.432 32.939 32.500 0.011 0.000 0.837 59 K HN 0.371 nan 8.250 nan 0.000 0.510 60 Q N 0.085 119.875 119.800 -0.016 0.000 2.522 60 Q HA 0.326 4.680 4.340 0.023 0.000 0.285 60 Q C -1.745 174.225 176.000 -0.051 0.000 0.982 60 Q CA -0.949 54.838 55.803 -0.027 0.000 0.805 60 Q CB 1.487 30.203 28.738 -0.036 0.000 1.457 60 Q HN -0.110 nan 8.270 nan 0.000 0.394 61 E N 0.347 120.513 120.200 -0.057 0.000 2.171 61 E HA 0.714 5.078 4.350 0.023 0.000 0.271 61 E C -1.286 175.198 176.600 -0.194 0.000 0.916 61 E CA -0.965 55.345 56.400 -0.151 0.000 0.774 61 E CB 2.079 31.713 29.700 -0.110 0.000 1.128 61 E HN 0.615 nan 8.360 nan 0.000 0.403 62 A N 3.089 125.716 122.820 -0.322 0.000 2.342 62 A HA 0.653 4.987 4.320 0.023 0.000 0.323 62 A C -1.605 175.733 177.584 -0.411 0.000 1.125 62 A CA -0.550 51.351 52.037 -0.228 0.000 0.785 62 A CB 0.528 19.450 19.000 -0.131 0.000 1.221 62 A HN 0.556 nan 8.150 nan 0.000 0.463 63 Y N 0.708 120.939 120.300 -0.116 0.000 2.425 63 Y HA 0.518 5.082 4.550 0.023 0.000 0.344 63 Y C -0.037 175.815 175.900 -0.079 0.000 0.969 63 Y CA -0.928 57.110 58.100 -0.103 0.000 1.052 63 Y CB 2.161 40.531 38.460 -0.150 0.000 1.215 63 Y HN 0.405 nan 8.280 nan 0.000 0.451 64 V N 4.970 124.934 119.914 0.082 0.000 2.427 64 V HA 0.444 4.578 4.120 0.023 0.000 0.286 64 V C -0.042 176.083 176.094 0.052 0.000 1.034 64 V CA -0.749 61.576 62.300 0.042 0.000 0.893 64 V CB 1.108 32.939 31.823 0.012 0.000 0.982 64 V HN 0.601 nan 8.190 nan 0.000 0.452 65 L N 3.005 124.249 121.223 0.035 0.000 2.331 65 L HA 0.791 5.145 4.340 0.023 0.000 0.268 65 L C 0.086 176.974 176.870 0.029 0.000 1.015 65 L CA -0.407 54.451 54.840 0.030 0.000 0.807 65 L CB 1.932 44.001 42.059 0.016 0.000 1.293 65 L HN 0.655 nan 8.230 nan 0.000 0.451 66 S N -0.400 115.320 115.700 0.033 0.000 2.548 66 S HA 0.294 4.778 4.470 0.023 0.000 0.276 66 S C -0.814 173.818 174.600 0.053 0.000 1.129 66 S CA -0.665 57.557 58.200 0.036 0.000 0.931 66 S CB 1.823 65.037 63.200 0.023 0.000 1.068 66 S HN 0.676 nan 8.310 nan 0.000 0.480 67 E N 0.000 120.249 120.200 0.082 0.000 2.725 67 E HA 0.000 4.364 4.350 0.023 0.000 0.291 67 E CA 0.000 56.459 56.400 0.098 0.000 0.976 67 E CB 0.000 29.805 29.700 0.176 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440