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 3dz5_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFXXXXX XXXXGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.579 177.584 -0.009 0.000 1.274 4 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 4 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 5 H N 0.686 119.820 119.070 0.106 0.000 2.527 5 H HA 0.789 5.353 4.556 0.015 0.000 0.321 5 H C -1.419 174.042 175.328 0.220 0.000 1.087 5 H CA -0.513 55.614 56.048 0.132 0.000 1.337 5 H CB 1.558 31.370 29.762 0.084 0.000 1.440 5 H HN 0.640 nan 8.280 nan 0.000 0.490 6 F N 4.009 124.098 119.950 0.231 0.000 2.608 6 F HA 0.490 5.041 4.527 0.039 0.000 0.309 6 F C -2.258 173.667 175.800 0.208 0.000 1.103 6 F CA -1.385 56.726 58.000 0.184 0.000 0.954 6 F CB 2.233 41.292 39.000 0.098 0.000 1.267 6 F HN 0.571 nan 8.300 nan 0.000 0.444 7 F N 4.576 123.910 119.950 -1.026 0.000 2.573 7 F HA 0.413 4.967 4.527 0.045 0.000 0.316 7 F C -1.044 174.169 175.800 -0.978 0.000 1.148 7 F CA -0.598 56.980 58.000 -0.702 0.000 0.940 7 F CB 1.424 40.220 39.000 -0.339 0.000 1.214 7 F HN 0.500 nan 8.300 nan 0.000 0.448 8 E N 3.646 123.229 120.200 -1.029 0.000 1.996 8 E HA 0.327 4.706 4.350 0.049 0.000 0.280 8 E C 0.958 177.346 176.600 -0.354 0.000 1.092 8 E CA 0.407 56.508 56.400 -0.499 0.000 0.862 8 E CB 0.972 30.551 29.700 -0.201 0.000 1.066 8 E HN 0.783 nan 8.360 nan 0.000 0.396 9 G N 3.408 112.182 108.800 -0.043 0.000 2.408 9 G HA2 -0.171 3.819 3.960 0.049 0.000 0.217 9 G HA3 -0.171 3.819 3.960 0.049 0.000 0.217 9 G C 0.539 175.472 174.900 0.055 0.000 1.150 9 G CA 0.429 45.602 45.100 0.122 0.000 0.776 9 G HN 0.543 nan 8.290 nan 0.000 0.542 10 T N 2.157 116.721 114.554 0.017 0.000 2.800 10 T HA 0.231 4.610 4.350 0.049 0.000 0.283 10 T C -0.114 174.589 174.700 0.004 0.000 0.999 10 T CA 0.534 62.644 62.100 0.016 0.000 1.176 10 T CB 0.629 69.509 68.868 0.019 0.000 0.973 10 T HN 0.360 nan 8.240 nan 0.000 0.519 11 E N 2.370 122.579 120.200 0.015 0.000 2.248 11 E HA 0.380 4.760 4.350 0.049 0.000 0.272 11 E C -0.178 176.425 176.600 0.006 0.000 1.008 11 E CA -0.780 55.627 56.400 0.012 0.000 0.856 11 E CB 1.017 30.729 29.700 0.021 0.000 1.120 11 E HN 0.422 nan 8.360 nan 0.000 0.397 12 K N 1.508 121.909 120.400 0.002 0.000 2.234 12 K HA 0.374 4.723 4.320 0.049 0.000 0.277 12 K C -1.024 175.578 176.600 0.003 0.000 1.038 12 K CA -0.789 55.499 56.287 0.002 0.000 0.888 12 K CB 0.845 33.344 32.500 -0.001 0.000 1.091 12 K HN 0.214 nan 8.250 nan 0.000 0.467 13 L N 4.879 126.106 121.223 0.006 0.000 2.305 13 L HA 0.462 4.832 4.340 0.049 0.000 0.284 13 L C -1.641 175.233 176.870 0.006 0.000 1.013 13 L CA -0.855 53.988 54.840 0.005 0.000 0.819 13 L CB 1.213 43.279 42.059 0.011 0.000 1.227 13 L HN 0.538 nan 8.230 nan 0.000 0.417 14 L N 4.864 126.087 121.223 0.000 0.000 2.356 14 L HA 0.630 4.999 4.340 0.049 0.000 0.277 14 L C -0.992 175.875 176.870 -0.004 0.000 0.996 14 L CA 0.010 54.852 54.840 0.002 0.000 0.822 14 L CB 1.647 43.707 42.059 0.002 0.000 1.256 14 L HN 0.799 nan 8.230 nan 0.000 0.413 15 E N 4.237 124.443 120.200 0.009 0.000 2.241 15 E HA 0.630 5.009 4.350 0.049 0.000 0.263 15 E C -2.006 174.602 176.600 0.013 0.000 0.882 15 E CA -0.652 55.750 56.400 0.004 0.000 0.769 15 E CB 1.845 31.582 29.700 0.061 0.000 1.185 15 E HN 0.487 nan 8.360 nan 0.000 0.415 16 V N 4.592 124.471 119.914 -0.059 0.000 2.531 16 V HA 0.423 4.573 4.120 0.049 0.000 0.301 16 V C -1.069 174.926 176.094 -0.166 0.000 1.034 16 V CA -0.744 61.490 62.300 -0.111 0.000 0.865 16 V CB 1.195 32.880 31.823 -0.231 0.000 0.995 16 V HN 0.664 nan 8.190 nan 0.000 0.424 17 W N 3.858 125.055 121.300 -0.171 0.000 2.391 17 W HA 0.724 5.413 4.660 0.049 0.000 0.311 17 W C -0.222 176.199 176.519 -0.164 0.000 1.087 17 W CA -0.321 56.987 57.345 -0.062 0.000 1.209 17 W CB 1.160 30.604 29.460 -0.026 0.000 1.273 17 W HN 0.388 nan 8.180 nan 0.000 0.482 29 S N -0.605 115.078 115.700 -0.027 0.000 2.486 29 S HA 0.397 4.897 4.470 0.049 0.000 0.220 29 S C 1.887 176.481 174.600 -0.010 0.000 1.011 29 S CA 0.926 59.115 58.200 -0.018 0.000 0.921 29 S CB 0.309 63.495 63.200 -0.022 0.000 0.785 29 S HN 2.105 nan 8.310 nan 0.000 0.517 30 G N 1.134 109.924 108.800 -0.015 0.000 2.198 30 G HA2 -0.171 3.819 3.960 0.049 0.000 0.257 30 G HA3 -0.171 3.819 3.960 0.049 0.000 0.257 30 G C -0.427 174.476 174.900 0.004 0.000 1.042 30 G CA 0.326 45.426 45.100 0.000 0.000 0.791 30 G HN 0.677 nan 8.290 nan 0.000 0.502 31 D N -0.916 119.475 120.400 -0.016 0.000 2.891 31 D HA 0.267 4.937 4.640 0.049 0.000 0.224 31 D C 1.425 177.712 176.300 -0.021 0.000 1.321 31 D CA -0.698 53.300 54.000 -0.004 0.000 0.929 31 D CB 1.022 41.828 40.800 0.010 0.000 1.551 31 D HN -0.023 nan 8.370 nan 0.000 0.574 32 L N 2.740 123.953 121.223 -0.016 0.000 2.191 32 L HA -0.044 4.326 4.340 0.049 0.000 0.212 32 L C 2.223 179.150 176.870 0.097 0.000 1.103 32 L CA 0.823 55.666 54.840 0.004 0.000 0.769 32 L CB -0.058 42.023 42.059 0.036 0.000 0.908 32 L HN 0.229 nan 8.230 nan 0.000 0.438 33 R N -0.965 119.592 120.500 0.094 0.000 2.328 33 R HA -0.076 4.293 4.340 0.049 0.000 0.207 33 R C 1.935 178.294 176.300 0.098 0.000 1.056 33 R CA 0.940 57.121 56.100 0.135 0.000 1.016 33 R CB -0.381 29.977 30.300 0.098 0.000 0.872 33 R HN 0.253 nan 8.270 nan 0.000 0.471 34 T N 1.019 115.594 114.554 0.035 0.000 2.985 34 T HA 0.081 4.461 4.350 0.049 0.000 0.266 34 T C 0.839 175.509 174.700 -0.049 0.000 1.076 34 T CA 0.417 62.513 62.100 -0.007 0.000 1.135 34 T CB 0.039 68.887 68.868 -0.033 0.000 0.890 34 T HN 0.095 nan 8.240 nan 0.000 0.480 35 I N 3.329 123.846 120.570 -0.089 0.000 2.664 35 I HA 0.085 4.284 4.170 0.049 0.000 0.284 35 I C -2.198 173.774 176.117 -0.241 0.000 1.154 35 I CA -1.804 59.326 61.300 -0.282 0.000 1.402 35 I CB 0.298 37.955 38.000 -0.571 0.000 1.395 35 I HN -0.010 nan 8.210 nan 0.000 0.545 36 P HA 0.058 nan 4.420 nan 0.000 0.272 36 P C 0.402 177.640 177.300 -0.103 0.000 1.223 36 P CA -0.479 62.555 63.100 -0.109 0.000 0.784 36 P CB 0.633 32.274 31.700 -0.100 0.000 0.923 37 R N 2.589 123.152 120.500 0.105 0.000 2.105 37 R HA -0.168 4.202 4.340 0.049 0.000 0.239 37 R C 1.877 178.262 176.300 0.141 0.000 1.135 37 R CA 2.547 58.795 56.100 0.248 0.000 0.967 37 R CB -1.485 28.953 30.300 0.231 0.000 0.861 37 R HN 0.529 nan 8.270 nan 0.000 0.442 38 S N -0.187 115.539 115.700 0.043 0.000 2.442 38 S HA -0.076 4.423 4.470 0.049 0.000 0.236 38 S C 1.495 176.083 174.600 -0.021 0.000 1.007 38 S CA 0.954 59.166 58.200 0.020 0.000 0.965 38 S CB -0.208 62.991 63.200 -0.002 0.000 0.773 38 S HN 0.380 nan 8.310 nan 0.000 0.504 39 E N 0.645 120.774 120.200 -0.118 0.000 2.112 39 E HA -0.010 4.370 4.350 0.049 0.000 0.190 39 E C 1.561 178.067 176.600 -0.157 0.000 0.979 39 E CA 0.659 56.929 56.400 -0.217 0.000 0.814 39 E CB -0.315 29.140 29.700 -0.408 0.000 0.762 39 E HN 0.797 nan 8.360 nan 0.000 0.460 40 W N 1.767 123.036 121.300 -0.052 0.000 2.381 40 W HA -0.127 4.563 4.660 0.050 0.000 0.301 40 W C 1.931 178.414 176.519 -0.059 0.000 1.205 40 W CA 0.294 57.586 57.345 -0.089 0.000 1.285 40 W CB 0.039 29.410 29.460 -0.148 0.000 1.133 40 W HN 0.002 nan 8.180 nan 0.000 0.521 41 D N 0.455 120.980 120.400 0.208 0.000 2.117 41 D HA -0.178 4.492 4.640 0.049 0.000 0.197 41 D C 1.993 178.342 176.300 0.082 0.000 0.987 41 D CA 1.461 55.534 54.000 0.123 0.000 0.829 41 D CB -0.547 40.309 40.800 0.094 0.000 0.961 41 D HN 0.210 nan 8.370 nan 0.000 0.460 42 I N 0.756 121.360 120.570 0.057 0.000 2.202 42 I HA -0.201 3.999 4.170 0.049 0.000 0.242 42 I C 2.609 178.753 176.117 0.044 0.000 1.091 42 I CA 0.499 61.818 61.300 0.032 0.000 1.368 42 I CB -0.190 37.810 38.000 0.000 0.000 1.058 42 I HN -0.020 nan 8.210 nan 0.000 0.410 43 L N 0.767 122.028 121.223 0.064 0.000 2.079 43 L HA -0.221 4.148 4.340 0.049 0.000 0.210 43 L C 2.334 179.256 176.870 0.087 0.000 1.081 43 L CA 1.644 56.535 54.840 0.085 0.000 0.752 43 L CB -0.131 42.019 42.059 0.152 0.000 0.896 43 L HN 0.213 nan 8.230 nan 0.000 0.433 44 L N -0.546 120.734 121.223 0.095 0.000 2.376 44 L HA -0.131 4.238 4.340 0.049 0.000 0.219 44 L C 2.502 179.399 176.870 0.046 0.000 1.133 44 L CA 0.684 55.561 54.840 0.061 0.000 0.816 44 L CB -0.408 41.681 42.059 0.050 0.000 0.933 44 L HN 0.242 nan 8.230 nan 0.000 0.449 45 K N 0.026 120.453 120.400 0.045 0.000 2.057 45 K HA -0.153 4.196 4.320 0.049 0.000 0.206 45 K C 1.553 178.171 176.600 0.030 0.000 1.050 45 K CA 1.255 57.563 56.287 0.035 0.000 0.935 45 K CB -0.046 32.472 32.500 0.031 0.000 0.715 45 K HN 0.237 nan 8.250 nan 0.000 0.439 46 D N 0.395 120.814 120.400 0.031 0.000 2.178 46 D HA -0.116 4.554 4.640 0.049 0.000 0.201 46 D C 1.808 178.123 176.300 0.025 0.000 0.980 46 D CA 0.911 54.926 54.000 0.026 0.000 0.842 46 D CB 0.042 40.858 40.800 0.027 0.000 0.948 46 D HN -0.035 nan 8.370 nan 0.000 0.472 47 V N -0.038 119.893 119.914 0.028 0.000 2.719 47 V HA -0.120 4.029 4.120 0.049 0.000 0.252 47 V C 0.573 176.680 176.094 0.022 0.000 1.065 47 V CA 0.735 63.049 62.300 0.023 0.000 1.086 47 V CB -0.480 31.356 31.823 0.022 0.000 0.700 47 V HN 0.314 nan 8.190 nan 0.000 0.467 48 Q N -0.721 119.094 119.800 0.026 0.000 2.408 48 Q HA -0.147 4.223 4.340 0.049 0.000 0.284 48 Q C -0.365 175.656 176.000 0.034 0.000 1.345 48 Q CA 0.392 56.212 55.803 0.028 0.000 0.713 48 Q CB -1.920 26.834 28.738 0.025 0.000 1.122 48 Q HN 0.862 nan 8.270 nan 0.000 0.394 49 C N -2.377 116.943 119.300 0.034 0.000 3.295 49 C HA 0.938 5.427 4.460 0.049 0.000 0.341 49 C C -0.430 174.580 174.990 0.034 0.000 1.418 49 C CA 0.008 59.048 59.018 0.037 0.000 1.240 49 C CB 2.103 29.864 27.740 0.035 0.000 1.562 49 C HN 0.711 nan 8.230 nan 0.000 0.457 50 S N -0.288 115.433 115.700 0.034 0.000 2.579 50 S HA 0.740 5.240 4.470 0.049 0.000 0.272 50 S C -1.156 173.471 174.600 0.043 0.000 1.141 50 S CA -0.713 57.511 58.200 0.040 0.000 0.843 50 S CB 0.818 64.043 63.200 0.042 0.000 1.122 50 S HN 0.952 nan 8.310 nan 0.000 0.468 51 I N 2.181 122.789 120.570 0.064 0.000 2.436 51 I HA 0.210 4.410 4.170 0.049 0.000 0.289 51 I C 1.114 177.273 176.117 0.070 0.000 1.083 51 I CA -0.368 60.989 61.300 0.095 0.000 1.372 51 I CB 0.507 38.615 38.000 0.179 0.000 1.408 51 I HN 0.763 nan 8.210 nan 0.000 0.516 52 I N 1.569 122.167 120.570 0.047 0.000 4.035 52 I HA 0.315 4.515 4.170 0.049 0.000 0.321 52 I C 0.658 176.780 176.117 0.009 0.000 1.289 52 I CA 0.133 61.447 61.300 0.023 0.000 1.236 52 I CB 0.547 38.553 38.000 0.010 0.000 1.076 52 I HN 0.463 nan 8.210 nan 0.000 0.418 53 S N 0.221 115.923 115.700 0.004 0.000 2.550 53 S HA 0.741 5.240 4.470 0.049 0.000 0.270 53 S C -1.181 173.366 174.600 -0.089 0.000 1.145 53 S CA -0.435 57.745 58.200 -0.034 0.000 0.852 53 S CB 2.329 65.506 63.200 -0.038 0.000 1.119 53 S HN 0.032 nan 8.310 nan 0.000 0.465 54 V N 2.774 122.598 119.914 -0.151 0.000 2.686 54 V HA 0.672 4.821 4.120 0.049 0.000 0.306 54 V C -0.802 175.147 176.094 -0.242 0.000 1.065 54 V CA -0.538 61.573 62.300 -0.315 0.000 0.894 54 V CB 2.111 33.710 31.823 -0.373 0.000 1.004 54 V HN 0.921 nan 8.190 nan 0.000 0.424 55 T N 4.740 119.132 114.554 -0.270 0.000 2.949 55 T HA 0.450 4.829 4.350 0.049 0.000 0.300 55 T C -0.692 173.903 174.700 -0.175 0.000 0.988 55 T CA -0.745 61.253 62.100 -0.171 0.000 0.993 55 T CB 1.086 69.886 68.868 -0.114 0.000 0.984 55 T HN 0.593 nan 8.240 nan 0.000 0.442 56 K N 2.239 122.558 120.400 -0.134 0.000 2.182 56 K HA 0.733 5.082 4.320 0.049 0.000 0.262 56 K C 0.448 177.014 176.600 -0.057 0.000 0.957 56 K CA -0.901 55.327 56.287 -0.098 0.000 0.842 56 K CB 1.731 34.182 32.500 -0.082 0.000 1.099 56 K HN 0.682 nan 8.250 nan 0.000 0.438 57 T N -2.564 111.967 114.554 -0.039 0.000 2.804 57 T HA 0.157 4.537 4.350 0.049 0.000 0.272 57 T C 0.783 175.476 174.700 -0.011 0.000 0.986 57 T CA -0.546 61.540 62.100 -0.023 0.000 0.999 57 T CB 1.121 69.978 68.868 -0.018 0.000 1.307 57 T HN 0.471 nan 8.240 nan 0.000 0.586 58 D N -0.502 119.896 120.400 -0.004 0.000 2.144 58 D HA -0.001 4.669 4.640 0.049 0.000 0.199 58 D C 1.787 178.092 176.300 0.009 0.000 0.984 58 D CA 1.081 55.083 54.000 0.004 0.000 0.834 58 D CB 0.122 40.925 40.800 0.006 0.000 0.955 58 D HN 0.333 nan 8.370 nan 0.000 0.465 59 K N -0.670 119.736 120.400 0.010 0.000 2.276 59 K HA 0.154 4.504 4.320 0.049 0.000 0.198 59 K C 0.272 176.878 176.600 0.010 0.000 1.052 59 K CA 0.478 56.774 56.287 0.016 0.000 0.984 59 K CB 0.502 33.015 32.500 0.022 0.000 0.836 59 K HN 0.387 nan 8.250 nan 0.000 0.490 60 Q N -0.236 119.565 119.800 0.002 0.000 2.501 60 Q HA 0.430 4.800 4.340 0.049 0.000 0.288 60 Q C -1.286 174.709 176.000 -0.008 0.000 1.051 60 Q CA -0.775 55.027 55.803 -0.001 0.000 0.788 60 Q CB 2.037 30.769 28.738 -0.011 0.000 1.469 60 Q HN -0.134 nan 8.270 nan 0.000 0.416 61 E N 0.356 120.563 120.200 0.012 0.000 2.176 61 E HA 0.664 5.044 4.350 0.049 0.000 0.267 61 E C -1.314 175.277 176.600 -0.015 0.000 0.893 61 E CA -0.902 55.479 56.400 -0.032 0.000 0.761 61 E CB 1.935 31.663 29.700 0.047 0.000 1.133 61 E HN 0.585 nan 8.360 nan 0.000 0.409 62 A N 3.230 125.954 122.820 -0.159 0.000 2.330 62 A HA 0.650 4.999 4.320 0.049 0.000 0.327 62 A C -1.518 175.925 177.584 -0.236 0.000 1.155 62 A CA -0.524 51.470 52.037 -0.072 0.000 0.803 62 A CB 0.480 19.442 19.000 -0.062 0.000 1.208 62 A HN 0.530 nan 8.150 nan 0.000 0.477 63 Y N 0.687 120.915 120.300 -0.120 0.000 2.425 63 Y HA 0.514 5.093 4.550 0.048 0.000 0.344 63 Y C -0.079 175.768 175.900 -0.087 0.000 0.969 63 Y CA -1.050 56.982 58.100 -0.112 0.000 1.052 63 Y CB 2.037 40.396 38.460 -0.168 0.000 1.215 63 Y HN 0.379 nan 8.280 nan 0.000 0.451 64 V N 5.247 125.199 119.914 0.063 0.000 2.394 64 V HA 0.488 4.637 4.120 0.049 0.000 0.282 64 V C -0.295 175.821 176.094 0.037 0.000 1.031 64 V CA -0.733 61.583 62.300 0.027 0.000 0.881 64 V CB 1.151 32.972 31.823 -0.003 0.000 0.982 64 V HN 0.568 nan 8.190 nan 0.000 0.451 65 L N 4.448 125.686 121.223 0.024 0.000 2.342 65 L HA 0.827 5.197 4.340 0.049 0.000 0.271 65 L C 0.078 176.960 176.870 0.020 0.000 1.008 65 L CA -0.377 54.477 54.840 0.023 0.000 0.818 65 L CB 2.215 44.281 42.059 0.013 0.000 1.296 65 L HN 0.723 nan 8.230 nan 0.000 0.427 66 S N -0.582 115.133 115.700 0.024 0.000 2.568 66 S HA 0.568 5.068 4.470 0.049 0.000 0.293 66 S C -0.683 173.944 174.600 0.045 0.000 1.089 66 S CA -0.869 57.345 58.200 0.024 0.000 0.945 66 S CB 2.360 65.564 63.200 0.007 0.000 1.077 66 S HN 0.694 nan 8.310 nan 0.000 0.485 67 E N 0.000 120.242 120.200 0.070 0.000 2.725 67 E HA 0.000 4.379 4.350 0.049 0.000 0.291 67 E CA 0.000 56.454 56.400 0.089 0.000 0.976 67 E CB 0.000 29.800 29.700 0.167 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440