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 2zkr_1_2 DATA FIRST_RESID 3 DATA SEQUENCE KGTSSFGKRR NKTHTLCRRC GSKAYHLQKS TCGKCGYPAK RKRKYNWSAK DATA SEQUENCE A 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.951 176.600 0.585 0.000 0.988 3 K CA 0.000 56.452 56.287 0.275 0.000 0.838 3 K CB 0.000 32.603 32.500 0.172 0.000 1.064 4 G N -0.004 109.036 108.800 0.401 0.000 2.317 4 G HA2 0.292 4.252 3.960 -0.000 0.000 0.293 4 G HA3 0.292 4.252 3.960 -0.000 0.000 0.293 4 G C -0.401 174.318 174.900 -0.303 0.000 1.287 4 G CA -0.062 45.040 45.100 0.003 0.000 0.850 4 G HN 0.661 nan 8.290 nan 0.000 0.515 5 T N -1.921 112.335 114.554 -0.497 0.000 4.022 5 T HA 0.620 4.970 4.350 -0.000 0.000 0.347 5 T C 1.064 175.522 174.700 -0.403 0.000 1.227 5 T CA 0.830 62.733 62.100 -0.327 0.000 0.898 5 T CB 0.376 69.104 68.868 -0.234 0.000 2.033 5 T HN 1.433 nan 8.240 nan 0.000 0.525 6 S N -0.339 115.200 115.700 -0.267 0.000 2.578 6 S HA 0.439 4.909 4.470 -0.000 0.000 0.283 6 S C 0.062 174.540 174.600 -0.204 0.000 1.195 6 S CA 0.248 58.335 58.200 -0.190 0.000 1.050 6 S CB 0.037 63.183 63.200 -0.089 0.000 1.012 6 S HN 1.414 nan 8.310 nan 0.000 0.511 7 S N 2.806 118.448 115.700 -0.098 0.000 3.312 7 S HA -0.156 4.314 4.470 -0.000 0.000 0.423 7 S C 0.058 174.644 174.600 -0.024 0.000 0.840 7 S CA 0.300 58.495 58.200 -0.008 0.000 1.357 7 S CB -1.761 61.443 63.200 0.007 0.000 0.969 7 S HN 0.568 nan 8.310 nan 0.000 0.641 8 F N 2.648 122.604 119.950 0.011 0.000 2.070 8 F HA 0.612 5.139 4.527 -0.000 0.000 0.199 8 F C 2.347 178.153 175.800 0.010 0.000 0.764 8 F CA 1.043 59.049 58.000 0.009 0.000 1.142 8 F CB -0.747 38.258 39.000 0.008 0.000 2.130 8 F HN 0.805 nan 8.300 nan 0.000 0.625 9 G N -0.549 108.440 108.800 0.314 0.000 2.979 9 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.238 9 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.238 9 G C 0.518 175.490 174.900 0.120 0.000 1.805 9 G CA 0.202 45.392 45.100 0.150 0.000 1.389 9 G HN 0.504 nan 8.290 nan 0.000 0.517 10 K N 0.310 120.765 120.400 0.092 0.000 4.564 10 K HA 0.738 5.058 4.320 -0.000 0.000 0.234 10 K C 1.533 178.173 176.600 0.067 0.000 1.062 10 K CA 0.961 57.289 56.287 0.069 0.000 1.948 10 K CB 0.743 33.270 32.500 0.044 0.000 2.935 10 K HN 0.775 nan 8.250 nan 0.000 0.681 11 R N -0.529 119.994 120.500 0.039 0.000 5.702 11 R HA 0.207 4.547 4.340 -0.000 0.000 0.069 11 R C -0.802 175.504 176.300 0.011 0.000 0.708 11 R CA 0.022 56.134 56.100 0.021 0.000 1.126 11 R CB 0.069 30.382 30.300 0.021 0.000 1.096 11 R HN 0.213 nan 8.270 nan 0.000 0.396 12 R N 1.554 122.059 120.500 0.009 0.000 2.296 12 R HA 0.366 4.706 4.340 -0.000 0.000 0.323 12 R C -0.600 175.701 176.300 0.002 0.000 1.067 12 R CA -0.022 56.079 56.100 0.003 0.000 0.946 12 R CB 0.225 30.526 30.300 0.001 0.000 0.991 12 R HN 0.268 nan 8.270 nan 0.000 0.448 13 N N 1.980 120.678 118.700 -0.005 0.000 2.329 13 N HA 0.256 4.996 4.740 -0.000 0.000 0.282 13 N C -1.605 173.886 175.510 -0.031 0.000 1.198 13 N CA -0.781 52.262 53.050 -0.012 0.000 0.790 13 N CB 1.680 40.164 38.487 -0.004 0.000 1.579 13 N HN 0.274 nan 8.380 nan 0.000 0.475 14 K N 0.882 121.250 120.400 -0.053 0.000 2.182 14 K HA 0.667 4.987 4.320 -0.000 0.000 0.262 14 K C -0.477 176.016 176.600 -0.179 0.000 0.957 14 K CA -0.477 55.761 56.287 -0.083 0.000 0.842 14 K CB 1.733 34.192 32.500 -0.067 0.000 1.099 14 K HN 0.553 nan 8.250 nan 0.000 0.438 15 T N -0.737 113.686 114.554 -0.219 0.000 2.570 15 T HA 0.194 4.544 4.350 -0.000 0.000 0.239 15 T C -0.738 173.746 174.700 -0.361 0.000 0.829 15 T CA -0.821 60.996 62.100 -0.472 0.000 1.264 15 T CB 0.005 68.740 68.868 -0.221 0.000 1.546 15 T HN 0.491 nan 8.240 nan 0.000 0.465 16 H N 2.469 121.477 119.070 -0.103 0.000 3.004 16 H HA 0.368 4.924 4.556 -0.000 0.000 0.316 16 H C 0.378 175.737 175.328 0.052 0.000 1.014 16 H CA 0.722 56.798 56.048 0.046 0.000 1.454 16 H CB 0.190 30.018 29.762 0.110 0.000 1.472 16 H HN 0.677 nan 8.280 nan 0.000 0.571 17 T N 0.751 115.436 114.554 0.219 0.000 2.841 17 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 17 T C -0.749 174.048 174.700 0.162 0.000 1.166 17 T CA -1.070 61.111 62.100 0.135 0.000 1.007 17 T CB 2.003 70.904 68.868 0.056 0.000 1.253 17 T HN 0.208 nan 8.240 nan 0.000 0.511 18 L N 0.988 122.263 121.223 0.086 0.000 2.346 18 L HA 0.677 5.017 4.340 -0.000 0.000 0.274 18 L C 0.350 177.240 176.870 0.034 0.000 1.007 18 L CA -0.811 54.096 54.840 0.110 0.000 0.818 18 L CB 1.435 43.564 42.059 0.117 0.000 1.284 18 L HN 1.202 nan 8.230 nan 0.000 0.424 19 C N 4.223 123.566 119.300 0.071 0.000 2.727 19 C HA 0.174 4.634 4.460 -0.000 0.000 0.401 19 C C 2.234 177.219 174.990 -0.008 0.000 1.294 19 C CA -0.321 58.693 59.018 -0.008 0.000 2.134 19 C CB -0.006 27.876 27.740 0.236 0.000 2.724 19 C HN 0.995 nan 8.230 nan 0.000 0.677 20 R N 3.198 123.667 120.500 -0.052 0.000 2.073 20 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 20 R C 1.166 177.443 176.300 -0.037 0.000 1.134 20 R CA 1.377 57.449 56.100 -0.047 0.000 0.952 20 R CB -0.592 29.671 30.300 -0.061 0.000 0.850 20 R HN 0.780 nan 8.270 nan 0.000 0.433 21 R N 0.483 120.957 120.500 -0.044 0.000 3.570 21 R HA 0.273 4.613 4.340 -0.000 0.000 0.233 21 R C -0.771 175.517 176.300 -0.019 0.000 1.492 21 R CA -0.192 55.858 56.100 -0.085 0.000 1.504 21 R CB -0.001 30.153 30.300 -0.243 0.000 1.314 21 R HN 0.394 nan 8.270 nan 0.000 0.687 22 C N -1.541 117.767 119.300 0.013 0.000 3.364 22 C HA 0.326 4.786 4.460 -0.000 0.000 0.138 22 C C 1.198 176.209 174.990 0.036 0.000 2.679 22 C CA 0.273 59.321 59.018 0.051 0.000 0.841 22 C CB 0.457 28.256 27.740 0.099 0.000 1.404 22 C HN 0.707 nan 8.230 nan 0.000 0.667 23 G N 0.552 109.375 108.800 0.039 0.000 2.184 23 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 23 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 23 G C 0.376 175.297 174.900 0.036 0.000 0.995 23 G CA 1.132 46.249 45.100 0.027 0.000 0.651 23 G HN 0.838 nan 8.290 nan 0.000 0.511 24 S N -0.370 115.361 115.700 0.052 0.000 2.140 24 S HA 0.614 5.084 4.470 -0.000 0.000 0.218 24 S C 0.986 175.621 174.600 0.059 0.000 1.282 24 S CA 1.378 59.608 58.200 0.051 0.000 1.050 24 S CB 0.350 63.582 63.200 0.053 0.000 0.907 24 S HN 0.228 nan 8.310 nan 0.000 0.420 25 K N 0.121 120.561 120.400 0.066 0.000 2.788 25 K HA 0.476 4.796 4.320 -0.000 0.000 0.190 25 K C -0.916 175.760 176.600 0.126 0.000 1.143 25 K CA 0.081 56.422 56.287 0.090 0.000 1.099 25 K CB 1.178 33.717 32.500 0.065 0.000 0.767 25 K HN 0.361 nan 8.250 nan 0.000 0.466 26 A N 1.051 123.950 122.820 0.132 0.000 2.937 26 A HA 0.445 4.765 4.320 -0.000 0.000 0.338 26 A C -1.473 176.301 177.584 0.317 0.000 1.273 26 A CA -0.391 51.739 52.037 0.154 0.000 0.937 26 A CB -0.261 18.738 19.000 -0.003 0.000 1.133 26 A HN 0.292 nan 8.150 nan 0.000 0.491 27 Y N 2.081 122.545 120.300 0.274 0.000 2.363 27 Y HA 0.307 4.857 4.550 -0.000 0.000 0.325 27 Y C -0.147 175.857 175.900 0.174 0.000 0.984 27 Y CA -0.796 57.427 58.100 0.204 0.000 1.248 27 Y CB 0.805 39.330 38.460 0.108 0.000 1.116 27 Y HN 0.624 nan 8.280 nan 0.000 0.470 28 H N 7.947 126.932 119.070 -0.142 0.000 2.820 28 H HA 0.199 4.755 4.556 -0.000 0.000 0.248 28 H C -0.595 174.669 175.328 -0.106 0.000 1.714 28 H CA -0.295 55.581 56.048 -0.287 0.000 1.334 28 H CB 0.185 29.607 29.762 -0.566 0.000 1.693 28 H HN 0.569 nan 8.280 nan 0.000 0.548 29 L N 4.631 125.896 121.223 0.069 0.000 2.698 29 L HA -0.126 4.214 4.340 -0.000 0.000 0.272 29 L C 0.898 177.765 176.870 -0.006 0.000 1.154 29 L CA 1.070 56.011 54.840 0.168 0.000 0.964 29 L CB 0.092 42.213 42.059 0.103 0.000 1.272 29 L HN 0.789 nan 8.230 nan 0.000 0.483 30 Q N 2.449 122.316 119.800 0.112 0.000 7.781 30 Q HA -0.063 4.277 4.340 -0.000 0.000 0.364 30 Q C -0.468 175.604 176.000 0.120 0.000 0.930 30 Q CA 0.566 56.450 55.803 0.135 0.000 0.562 30 Q CB -0.009 28.906 28.738 0.295 0.000 0.256 30 Q HN 0.545 nan 8.270 nan 0.000 0.880 31 K N 0.946 121.432 120.400 0.144 0.000 2.149 31 K HA 0.609 4.929 4.320 -0.000 0.000 0.245 31 K C -0.097 176.482 176.600 -0.035 0.000 1.024 31 K CA 0.319 56.613 56.287 0.011 0.000 0.899 31 K CB 0.968 33.426 32.500 -0.070 0.000 1.038 31 K HN 0.301 nan 8.250 nan 0.000 0.496 32 S N -1.360 114.292 115.700 -0.081 0.000 2.327 32 S HA 0.212 4.682 4.470 -0.000 0.000 0.203 32 S C -0.775 173.681 174.600 -0.239 0.000 1.326 32 S CA -0.693 57.432 58.200 -0.124 0.000 1.248 32 S CB -0.090 63.177 63.200 0.112 0.000 1.199 32 S HN 0.653 nan 8.310 nan 0.000 0.422 33 T N 1.142 115.470 114.554 -0.377 0.000 3.011 33 T HA 0.432 4.782 4.350 -0.000 0.000 0.303 33 T C -0.403 174.143 174.700 -0.256 0.000 0.997 33 T CA -0.245 61.709 62.100 -0.244 0.000 1.007 33 T CB 0.544 69.347 68.868 -0.108 0.000 1.017 33 T HN 0.572 nan 8.240 nan 0.000 0.443 34 C N 4.076 123.298 119.300 -0.129 0.000 2.637 34 C HA 0.484 4.944 4.460 -0.000 0.000 0.418 34 C C 2.231 177.251 174.990 0.050 0.000 1.319 34 C CA 0.118 59.147 59.018 0.017 0.000 1.949 34 C CB 0.129 27.970 27.740 0.169 0.000 2.639 34 C HN 1.135 nan 8.230 nan 0.000 0.594 35 G N 2.062 110.907 108.800 0.076 0.000 2.404 35 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 35 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 35 G C 1.592 176.529 174.900 0.062 0.000 1.174 35 G CA 0.815 45.946 45.100 0.052 0.000 0.780 35 G HN 0.799 nan 8.290 nan 0.000 0.537 36 K N -0.472 119.970 120.400 0.070 0.000 1.973 36 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 36 K C 2.554 179.215 176.600 0.102 0.000 1.045 36 K CA 1.549 57.884 56.287 0.081 0.000 0.937 36 K CB -0.674 31.871 32.500 0.075 0.000 0.721 36 K HN 0.268 nan 8.250 nan 0.000 0.438 37 C N -0.796 118.580 119.300 0.126 0.000 2.466 37 C HA 0.174 4.634 4.460 -0.000 0.000 0.278 37 C C 1.870 176.948 174.990 0.148 0.000 1.288 37 C CA 1.322 60.441 59.018 0.169 0.000 1.722 37 C CB -0.956 26.931 27.740 0.245 0.000 2.017 37 C HN 0.852 nan 8.230 nan 0.000 0.488 38 G N -1.716 107.145 108.800 0.102 0.000 2.307 38 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.210 38 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.210 38 G C 0.010 174.859 174.900 -0.085 0.000 1.005 38 G CA 0.206 45.293 45.100 -0.023 0.000 0.634 38 G HN 0.500 nan 8.290 nan 0.000 0.496 39 Y N 1.318 121.641 120.300 0.037 0.000 2.397 39 Y HA 0.416 4.966 4.550 -0.000 0.000 0.335 39 Y C -1.108 174.830 175.900 0.064 0.000 1.213 39 Y CA -1.045 57.087 58.100 0.053 0.000 1.391 39 Y CB 0.877 39.381 38.460 0.073 0.000 1.293 39 Y HN -0.055 nan 8.280 nan 0.000 0.557 40 P HA -0.076 nan 4.420 nan 0.000 0.237 40 P C 0.848 178.154 177.300 0.010 0.000 1.178 40 P CA 1.313 64.524 63.100 0.184 0.000 0.766 40 P CB 0.147 31.953 31.700 0.176 0.000 0.876 41 A N -0.980 121.792 122.820 -0.081 0.000 1.883 41 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 41 A C 1.371 178.830 177.584 -0.208 0.000 1.186 41 A CA 1.722 53.687 52.037 -0.119 0.000 0.624 41 A CB -0.219 18.715 19.000 -0.111 0.000 0.822 41 A HN 0.070 nan 8.150 nan 0.000 0.444 42 K N -3.245 116.889 120.400 -0.444 0.000 2.160 42 K HA 0.270 4.590 4.320 -0.000 0.000 0.251 42 K C -0.360 175.675 176.600 -0.940 0.000 0.760 42 K CA -0.727 55.280 56.287 -0.467 0.000 0.613 42 K CB 0.073 32.415 32.500 -0.264 0.000 1.455 42 K HN 0.295 nan 8.250 nan 0.000 0.378 43 R N 2.200 122.425 120.500 -0.458 0.000 2.863 43 R HA 0.011 4.351 4.340 -0.000 0.000 0.273 43 R C -0.091 176.064 176.300 -0.242 0.000 1.057 43 R CA 0.188 56.154 56.100 -0.223 0.000 1.191 43 R CB 0.296 30.564 30.300 -0.053 0.000 1.104 43 R HN 0.518 nan 8.270 nan 0.000 0.519 44 K N 2.185 122.691 120.400 0.176 0.000 2.527 44 K HA -0.054 4.266 4.320 -0.000 0.000 0.278 44 K C -0.229 176.369 176.600 -0.003 0.000 0.981 44 K CA -0.045 56.374 56.287 0.220 0.000 1.009 44 K CB 0.503 33.110 32.500 0.178 0.000 0.895 44 K HN 0.344 nan 8.250 nan 0.000 0.493 45 R N 2.925 123.418 120.500 -0.013 0.000 2.254 45 R HA 0.161 4.501 4.340 -0.000 0.000 0.318 45 R C -0.956 175.264 176.300 -0.133 0.000 1.031 45 R CA -0.415 55.617 56.100 -0.114 0.000 0.905 45 R CB 0.779 31.052 30.300 -0.045 0.000 1.050 45 R HN 0.982 nan 8.270 nan 0.000 0.456 46 K N 3.336 123.539 120.400 -0.328 0.000 2.527 46 K HA 0.328 4.648 4.320 -0.000 0.000 0.260 46 K C -1.802 174.467 176.600 -0.551 0.000 0.937 46 K CA -0.658 55.478 56.287 -0.252 0.000 0.826 46 K CB 1.285 33.712 32.500 -0.121 0.000 1.359 46 K HN 0.371 nan 8.250 nan 0.000 0.434 47 Y N 0.278 120.575 120.300 -0.004 0.000 2.545 47 Y HA 0.283 4.833 4.550 0.000 0.000 0.348 47 Y C 1.352 177.255 175.900 0.005 0.000 1.002 47 Y CA -0.918 57.158 58.100 -0.039 0.000 1.039 47 Y CB 1.998 40.423 38.460 -0.059 0.000 1.271 47 Y HN 0.748 nan 8.280 nan 0.000 0.467 48 N N 0.905 119.689 118.700 0.141 0.000 2.120 48 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 48 N C 0.091 175.777 175.510 0.293 0.000 1.024 48 N CA 1.065 54.205 53.050 0.150 0.000 0.852 48 N CB -0.004 38.551 38.487 0.113 0.000 1.003 48 N HN 0.471 nan 8.380 nan 0.000 0.424 49 W N 0.921 122.286 121.300 0.107 0.000 2.079 49 W HA 0.217 4.877 4.660 0.000 0.000 0.354 49 W C 1.410 177.975 176.519 0.077 0.000 1.302 49 W CA -0.564 56.818 57.345 0.062 0.000 1.281 49 W CB -0.697 28.775 29.460 0.019 0.000 1.165 49 W HN 0.023 nan 8.180 nan 0.000 0.603 50 S N -0.902 114.966 115.700 0.280 0.000 3.561 50 S HA 0.015 4.485 4.470 -0.000 0.000 0.318 50 S C -0.207 174.482 174.600 0.148 0.000 1.181 50 S CA 1.041 59.348 58.200 0.178 0.000 0.916 50 S CB -1.716 61.599 63.200 0.192 0.000 0.966 50 S HN 0.813 nan 8.310 nan 0.000 0.550 51 A N -0.057 122.849 122.820 0.144 0.000 2.527 51 A HA 0.799 5.119 4.320 -0.000 0.000 0.293 51 A C -0.526 177.106 177.584 0.081 0.000 1.117 51 A CA -1.036 51.065 52.037 0.107 0.000 0.723 51 A CB 0.832 19.900 19.000 0.114 0.000 1.313 51 A HN 0.118 nan 8.150 nan 0.000 0.411 52 K N 0.882 121.317 120.400 0.059 0.000 2.436 52 K HA 0.487 4.807 4.320 -0.000 0.000 0.275 52 K C 0.560 177.188 176.600 0.047 0.000 0.999 52 K CA 0.767 57.080 56.287 0.043 0.000 0.980 52 K CB 0.548 33.068 32.500 0.033 0.000 0.919 52 K HN 0.866 nan 8.250 nan 0.000 0.484 53 A N 0.000 122.841 122.820 0.035 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 53 A CA 0.000 52.058 52.037 0.034 0.000 0.836 53 A CB 0.000 19.011 19.000 0.017 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486