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 2qbk_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.182 122.588 120.400 0.011 0.000 2.297 2 K HA 0.282 4.602 4.320 0.000 0.000 0.286 2 K C -0.417 176.197 176.600 0.024 0.000 1.053 2 K CA -0.332 55.963 56.287 0.013 0.000 0.940 2 K CB 0.807 33.313 32.500 0.010 0.000 1.019 2 K HN 0.268 nan 8.250 nan 0.000 0.475 3 R N 1.183 121.702 120.500 0.032 0.000 2.747 3 R HA 0.042 4.382 4.340 0.000 0.000 0.278 3 R C 0.105 176.447 176.300 0.071 0.000 1.153 3 R CA 0.013 56.144 56.100 0.053 0.000 1.206 3 R CB 0.794 31.136 30.300 0.070 0.000 1.161 3 R HN 0.687 nan 8.270 nan 0.000 0.589 4 T N 1.107 115.718 114.554 0.095 0.000 3.465 4 T HA 0.416 4.766 4.350 0.000 0.000 0.323 4 T C -0.808 174.029 174.700 0.228 0.000 1.774 4 T CA -0.279 61.889 62.100 0.113 0.000 1.348 4 T CB -1.110 67.800 68.868 0.071 0.000 1.147 4 T HN 0.422 nan 8.240 nan 0.000 0.778 5 F N 3.147 123.097 119.950 -0.000 0.000 3.798 5 F HA 0.189 4.716 4.527 0.000 0.000 0.386 5 F C -1.374 174.424 175.800 -0.002 0.000 0.924 5 F CA -0.931 57.068 58.000 -0.003 0.000 1.658 5 F CB 0.659 39.654 39.000 -0.008 0.000 2.209 5 F HN 0.161 nan 8.300 nan 0.000 0.861 6 Q N 6.500 126.206 119.800 -0.156 0.000 2.465 6 Q HA 0.338 4.678 4.340 0.000 0.000 0.237 6 Q C -2.204 173.586 176.000 -0.350 0.000 1.051 6 Q CA -1.799 53.848 55.803 -0.260 0.000 0.874 6 Q CB 1.086 29.765 28.738 -0.099 0.000 1.207 6 Q HN 0.389 nan 8.270 nan 0.000 0.508 7 P HA -0.016 nan 4.420 nan 0.000 0.264 7 P C -0.421 176.777 177.300 -0.169 0.000 1.183 7 P CA 0.186 63.033 63.100 -0.422 0.000 0.763 7 P CB 0.799 32.236 31.700 -0.438 0.000 0.807 8 S N 2.392 118.047 115.700 -0.075 0.000 2.385 8 S HA 0.098 4.568 4.470 0.000 0.000 0.191 8 S C 0.667 175.272 174.600 0.009 0.000 1.196 8 S CA -0.653 57.531 58.200 -0.025 0.000 1.178 8 S CB 0.293 63.490 63.200 -0.005 0.000 1.258 8 S HN 0.255 nan 8.310 nan 0.000 0.430 9 V N 5.943 125.859 119.914 0.004 0.000 2.311 9 V HA -0.206 3.914 4.120 0.000 0.000 0.256 9 V C 1.995 178.110 176.094 0.036 0.000 1.077 9 V CA 2.721 65.034 62.300 0.022 0.000 1.067 9 V CB -0.586 31.245 31.823 0.013 0.000 0.659 9 V HN 0.877 nan 8.190 nan 0.000 0.451 10 L N -0.531 120.709 121.223 0.029 0.000 1.955 10 L HA -0.256 4.084 4.340 0.000 0.000 0.213 10 L C 2.740 179.641 176.870 0.051 0.000 1.072 10 L CA 2.619 57.480 54.840 0.034 0.000 0.755 10 L CB -0.496 41.577 42.059 0.023 0.000 0.888 10 L HN 0.359 nan 8.230 nan 0.000 0.432 11 K N -0.586 119.847 120.400 0.055 0.000 2.001 11 K HA -0.305 4.015 4.320 0.000 0.000 0.214 11 K C 2.081 178.759 176.600 0.129 0.000 1.050 11 K CA 1.987 58.322 56.287 0.080 0.000 0.934 11 K CB -0.489 32.061 32.500 0.082 0.000 0.718 11 K HN 0.218 nan 8.250 nan 0.000 0.443 12 R N 1.377 121.961 120.500 0.139 0.000 2.168 12 R HA -0.266 4.074 4.340 0.000 0.000 0.242 12 R C 1.935 178.357 176.300 0.203 0.000 1.123 12 R CA 2.547 58.753 56.100 0.177 0.000 0.928 12 R CB -0.438 29.921 30.300 0.099 0.000 0.873 12 R HN 0.369 nan 8.270 nan 0.000 0.434 13 N N -0.368 118.407 118.700 0.125 0.000 2.084 13 N HA -0.208 4.532 4.740 0.000 0.000 0.190 13 N C 1.371 176.940 175.510 0.098 0.000 1.030 13 N CA 1.411 54.527 53.050 0.110 0.000 0.849 13 N CB -0.195 38.339 38.487 0.078 0.000 1.012 13 N HN 0.386 nan 8.380 nan 0.000 0.423 14 R N 0.123 120.670 120.500 0.077 0.000 2.404 14 R HA 0.268 4.608 4.340 0.000 0.000 0.236 14 R C 0.479 176.789 176.300 0.018 0.000 1.044 14 R CA 0.328 56.454 56.100 0.044 0.000 1.133 14 R CB 0.435 30.755 30.300 0.032 0.000 1.142 14 R HN -0.044 nan 8.270 nan 0.000 0.512 15 S N -0.760 114.959 115.700 0.033 0.000 2.784 15 S HA 0.122 4.592 4.470 0.000 0.000 0.266 15 S C -0.106 174.255 174.600 -0.398 0.000 1.079 15 S CA -0.287 57.829 58.200 -0.141 0.000 0.989 15 S CB 0.426 63.594 63.200 -0.053 0.000 0.926 15 S HN 0.581 nan 8.310 nan 0.000 0.497 16 H N 0.452 119.539 119.070 0.027 0.000 2.865 16 H HA 0.460 5.016 4.556 0.000 0.000 0.247 16 H C 0.584 175.937 175.328 0.042 0.000 1.181 16 H CA -0.330 55.734 56.048 0.026 0.000 0.975 16 H CB 0.083 29.862 29.762 0.029 0.000 1.899 16 H HN 0.278 nan 8.280 nan 0.000 0.651 17 G N -0.633 108.248 108.800 0.135 0.000 2.507 17 G HA2 0.175 4.135 3.960 0.000 0.000 0.271 17 G HA3 0.175 4.135 3.960 0.000 0.000 0.271 17 G C 0.664 175.643 174.900 0.132 0.000 1.189 17 G CA -0.541 44.642 45.100 0.138 0.000 0.859 17 G HN 0.304 nan 8.290 nan 0.000 0.542 18 F N 1.088 121.057 119.950 0.033 0.000 2.015 18 F HA -0.223 4.304 4.527 0.000 0.000 0.297 18 F C 2.923 178.731 175.800 0.014 0.000 1.141 18 F CA 2.255 60.268 58.000 0.022 0.000 1.192 18 F CB -0.011 39.000 39.000 0.018 0.000 0.957 18 F HN 0.469 nan 8.300 nan 0.000 0.491 19 R N 0.145 120.734 120.500 0.148 0.000 2.115 19 R HA -0.273 4.067 4.340 0.000 0.000 0.239 19 R C 2.435 178.684 176.300 -0.085 0.000 1.133 19 R CA 1.720 57.828 56.100 0.013 0.000 0.935 19 R CB -1.181 29.178 30.300 0.099 0.000 0.853 19 R HN 0.505 nan 8.270 nan 0.000 0.433 20 A N 1.081 123.881 122.820 -0.033 0.000 1.884 20 A HA -0.222 4.098 4.320 0.000 0.000 0.219 20 A C 1.758 179.281 177.584 -0.101 0.000 1.197 20 A CA 1.472 53.477 52.037 -0.052 0.000 0.637 20 A CB -0.515 18.467 19.000 -0.030 0.000 0.827 20 A HN 0.277 nan 8.150 nan 0.000 0.450 21 R N -0.762 119.665 120.500 -0.121 0.000 4.792 21 R HA 0.235 4.575 4.340 0.000 0.000 0.205 21 R C 0.276 176.412 176.300 -0.272 0.000 1.875 21 R CA 0.134 56.144 56.100 -0.151 0.000 1.588 21 R CB -0.175 30.067 30.300 -0.096 0.000 1.401 21 R HN 0.508 nan 8.270 nan 0.000 0.834 22 M N -1.406 118.048 119.600 -0.243 0.000 1.728 22 M HA 0.076 4.556 4.480 0.000 0.000 0.337 22 M C 1.036 177.243 176.300 -0.155 0.000 0.845 22 M CA 0.352 55.486 55.300 -0.277 0.000 1.132 22 M CB -0.066 32.271 32.600 -0.439 0.000 2.233 22 M HN 0.335 nan 8.290 nan 0.000 0.808 23 A N 0.985 123.735 122.820 -0.117 0.000 2.216 23 A HA 0.077 4.397 4.320 0.000 0.000 0.214 23 A C 1.160 178.706 177.584 -0.063 0.000 1.160 23 A CA 1.792 53.785 52.037 -0.074 0.000 0.725 23 A CB -0.673 18.293 19.000 -0.057 0.000 0.784 23 A HN 0.510 nan 8.150 nan 0.000 0.472 24 T N -3.991 110.518 114.554 -0.073 0.000 2.930 24 T HA 0.486 4.836 4.350 0.000 0.000 0.290 24 T C 0.740 175.406 174.700 -0.057 0.000 1.052 24 T CA -0.126 61.940 62.100 -0.058 0.000 1.017 24 T CB 1.792 70.627 68.868 -0.056 0.000 1.137 24 T HN 0.063 nan 8.240 nan 0.000 0.511 25 K N 1.828 122.202 120.400 -0.043 0.000 1.985 25 K HA -0.042 4.278 4.320 0.000 0.000 0.210 25 K C 1.659 178.235 176.600 -0.039 0.000 1.047 25 K CA 2.371 58.636 56.287 -0.037 0.000 0.932 25 K CB -0.810 31.674 32.500 -0.027 0.000 0.716 25 K HN 0.689 nan 8.250 nan 0.000 0.439 26 N N -0.131 118.548 118.700 -0.036 0.000 2.453 26 N HA 0.011 4.751 4.740 0.000 0.000 0.183 26 N C 1.576 177.060 175.510 -0.043 0.000 1.041 26 N CA 0.980 54.010 53.050 -0.033 0.000 0.900 26 N CB -0.308 38.163 38.487 -0.028 0.000 0.961 26 N HN 0.429 nan 8.380 nan 0.000 0.443 27 G N 1.103 109.868 108.800 -0.058 0.000 2.421 27 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 27 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 27 G C 1.601 176.446 174.900 -0.092 0.000 1.171 27 G CA 0.471 45.524 45.100 -0.079 0.000 0.775 27 G HN 0.270 nan 8.290 nan 0.000 0.543 28 R N -0.208 120.235 120.500 -0.095 0.000 2.153 28 R HA 0.102 4.442 4.340 0.000 0.000 0.218 28 R C 2.441 178.712 176.300 -0.049 0.000 1.072 28 R CA 0.647 56.691 56.100 -0.094 0.000 0.990 28 R CB -0.207 30.040 30.300 -0.089 0.000 0.889 28 R HN 0.368 nan 8.270 nan 0.000 0.452 29 Q N 0.992 120.768 119.800 -0.039 0.000 2.541 29 Q HA -0.052 4.288 4.340 0.000 0.000 0.215 29 Q C 1.152 177.142 176.000 -0.017 0.000 0.977 29 Q CA 0.608 56.398 55.803 -0.023 0.000 0.934 29 Q CB 0.429 29.155 28.738 -0.021 0.000 0.988 29 Q HN 0.208 nan 8.270 nan 0.000 0.521 30 V N -0.300 119.600 119.914 -0.023 0.000 2.599 30 V HA -0.136 3.984 4.120 0.000 0.000 0.237 30 V C 2.072 178.166 176.094 -0.000 0.000 1.081 30 V CA 0.644 62.937 62.300 -0.012 0.000 1.107 30 V CB -0.226 31.587 31.823 -0.017 0.000 0.808 30 V HN 0.324 nan 8.190 nan 0.000 0.486 31 L N 0.704 121.924 121.223 -0.005 0.000 2.042 31 L HA -0.194 4.146 4.340 0.000 0.000 0.210 31 L C 2.708 179.599 176.870 0.034 0.000 1.076 31 L CA 1.840 56.696 54.840 0.027 0.000 0.749 31 L CB -0.909 41.169 42.059 0.031 0.000 0.893 31 L HN 0.396 nan 8.230 nan 0.000 0.432 32 A N -0.030 122.801 122.820 0.018 0.000 2.024 32 A HA -0.240 4.080 4.320 0.000 0.000 0.220 32 A C 2.405 179.999 177.584 0.017 0.000 1.164 32 A CA 1.757 53.806 52.037 0.020 0.000 0.643 32 A CB -0.534 18.472 19.000 0.010 0.000 0.806 32 A HN 0.326 nan 8.150 nan 0.000 0.451 33 R N -0.808 119.700 120.500 0.012 0.000 2.148 33 R HA 0.037 4.377 4.340 0.000 0.000 0.223 33 R C 2.259 178.569 176.300 0.016 0.000 1.088 33 R CA 1.154 57.261 56.100 0.011 0.000 0.985 33 R CB -0.105 30.198 30.300 0.007 0.000 0.880 33 R HN 0.526 nan 8.270 nan 0.000 0.451 34 R N -1.083 119.430 120.500 0.023 0.000 2.112 34 R HA 0.100 4.440 4.340 0.000 0.000 0.216 34 R C 2.231 178.549 176.300 0.029 0.000 1.080 34 R CA 0.658 56.774 56.100 0.027 0.000 0.996 34 R CB -0.039 30.283 30.300 0.037 0.000 0.902 34 R HN 0.069 nan 8.270 nan 0.000 0.449 35 R N 0.588 121.109 120.500 0.035 0.000 2.081 35 R HA -0.090 4.250 4.340 0.000 0.000 0.235 35 R C 2.264 178.578 176.300 0.024 0.000 1.131 35 R CA 1.561 57.682 56.100 0.035 0.000 0.960 35 R CB -0.270 30.056 30.300 0.042 0.000 0.856 35 R HN 0.186 nan 8.270 nan 0.000 0.436 36 A N 1.078 123.910 122.820 0.020 0.000 1.865 36 A HA -0.229 4.091 4.320 0.000 0.000 0.217 36 A C 1.973 179.565 177.584 0.013 0.000 1.191 36 A CA 1.585 53.631 52.037 0.014 0.000 0.623 36 A CB -0.450 18.557 19.000 0.012 0.000 0.826 36 A HN 0.234 nan 8.150 nan 0.000 0.444 37 K N -0.760 119.647 120.400 0.013 0.000 2.519 37 K HA 0.035 4.355 4.320 0.000 0.000 0.196 37 K C 0.693 177.300 176.600 0.012 0.000 1.041 37 K CA 0.613 56.907 56.287 0.011 0.000 0.954 37 K CB -0.622 31.885 32.500 0.011 0.000 0.774 37 K HN 0.786 nan 8.250 nan 0.000 0.480 38 G N 2.005 110.814 108.800 0.014 0.000 2.381 38 G HA2 -0.272 3.688 3.960 0.000 0.000 0.281 38 G HA3 -0.272 3.688 3.960 0.000 0.000 0.281 38 G C -0.565 174.343 174.900 0.013 0.000 0.984 38 G CA 0.294 45.403 45.100 0.014 0.000 1.339 38 G HN 0.270 nan 8.290 nan 0.000 0.485 39 R N 0.458 120.969 120.500 0.018 0.000 2.486 39 R HA 0.780 5.120 4.340 0.000 0.000 0.286 39 R C 1.491 177.801 176.300 0.016 0.000 0.999 39 R CA 0.423 56.533 56.100 0.017 0.000 0.993 39 R CB 0.964 31.278 30.300 0.022 0.000 1.084 39 R HN 0.621 nan 8.270 nan 0.000 0.487 40 A N 3.172 125.999 122.820 0.012 0.000 1.855 40 A HA 0.060 4.380 4.320 0.000 0.000 0.213 40 A C 0.512 178.102 177.584 0.010 0.000 1.195 40 A CA 0.912 52.954 52.037 0.008 0.000 0.610 40 A CB -0.126 18.877 19.000 0.005 0.000 0.837 40 A HN 0.521 nan 8.150 nan 0.000 0.444 41 R N 0.984 121.492 120.500 0.014 0.000 2.296 41 R HA 0.276 4.616 4.340 0.000 0.000 0.327 41 R C 0.930 177.251 176.300 0.035 0.000 1.137 41 R CA -0.345 55.767 56.100 0.020 0.000 1.020 41 R CB 0.457 30.767 30.300 0.017 0.000 1.110 41 R HN 0.368 nan 8.270 nan 0.000 0.499 42 L N 1.537 122.788 121.223 0.045 0.000 1.989 42 L HA -0.097 4.243 4.340 0.000 0.000 0.211 42 L C 0.250 177.185 176.870 0.107 0.000 1.071 42 L CA 2.148 57.036 54.840 0.081 0.000 0.749 42 L CB -0.169 41.952 42.059 0.102 0.000 0.890 42 L HN 0.664 nan 8.230 nan 0.000 0.431 43 T N -3.473 111.151 114.554 0.118 0.000 3.867 43 T HA 0.298 4.648 4.350 0.000 0.000 0.308 43 T C -0.181 174.589 174.700 0.116 0.000 0.716 43 T CA -0.563 61.615 62.100 0.129 0.000 1.031 43 T CB 0.442 69.420 68.868 0.183 0.000 1.062 43 T HN -0.121 nan 8.240 nan 0.000 0.482 44 V N 2.023 121.983 119.914 0.077 0.000 5.746 44 V HA -0.319 3.801 4.120 0.000 0.000 0.220 44 V C 2.279 178.411 176.094 0.064 0.000 0.688 44 V CA 1.193 63.530 62.300 0.061 0.000 0.550 44 V CB -2.866 28.998 31.823 0.068 0.000 0.219 44 V HN 1.162 nan 8.190 nan 0.000 0.512 45 S N -0.503 115.224 115.700 0.045 0.000 2.456 45 S HA -0.185 4.285 4.470 0.000 0.000 0.232 45 S C 0.798 175.414 174.600 0.027 0.000 1.046 45 S CA 1.909 60.125 58.200 0.026 0.000 1.175 45 S CB 0.077 63.279 63.200 0.005 0.000 1.129 45 S HN 0.897 nan 8.310 nan 0.000 0.420 46 K N 0.000 120.413 120.400 0.021 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.300 56.287 0.021 0.000 0.838 46 K CB 0.000 32.507 32.500 0.012 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543