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 2wuk_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLTPNDIHNK TFTKSARGYD EDEVNEFLAQ VRKDYEIVLR KKTELEAKVN DATA SEQUENCE ELDE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.354 177.300 0.090 0.000 1.155 2 P CA 0.000 63.142 63.100 0.070 0.000 0.800 2 P CB 0.000 31.755 31.700 0.092 0.000 0.726 3 L N 0.719 122.012 121.223 0.117 0.000 2.417 3 L HA 0.555 4.901 4.340 0.009 0.000 0.268 3 L C 1.024 178.049 176.870 0.260 0.000 1.158 3 L CA -0.098 54.829 54.840 0.144 0.000 0.819 3 L CB 0.806 42.918 42.059 0.089 0.000 1.112 3 L HN 0.633 nan 8.230 nan 0.000 0.458 4 T N -1.366 113.299 114.554 0.184 0.000 2.927 4 T HA 0.357 4.712 4.350 0.009 0.000 0.281 4 T C -2.028 172.802 174.700 0.217 0.000 0.998 4 T CA -1.962 60.226 62.100 0.147 0.000 1.019 4 T CB 1.689 70.589 68.868 0.055 0.000 1.061 4 T HN 0.286 nan 8.240 nan 0.000 0.518 5 P HA -0.086 nan 4.420 nan 0.000 0.216 5 P C 1.313 178.685 177.300 0.119 0.000 1.153 5 P CA 1.283 64.473 63.100 0.150 0.000 0.858 5 P CB -0.123 31.583 31.700 0.010 0.000 0.789 6 N N -0.874 117.872 118.700 0.077 0.000 2.104 6 N HA -0.165 4.580 4.740 0.009 0.000 0.190 6 N C 1.223 176.796 175.510 0.105 0.000 1.024 6 N CA 0.953 54.057 53.050 0.090 0.000 0.853 6 N CB -0.415 38.104 38.487 0.053 0.000 1.008 6 N HN 0.141 nan 8.380 nan 0.000 0.424 7 D N 1.104 121.553 120.400 0.082 0.000 2.149 7 D HA -0.124 4.521 4.640 0.009 0.000 0.198 7 D C 1.919 178.245 176.300 0.044 0.000 0.990 7 D CA 0.818 54.850 54.000 0.053 0.000 0.839 7 D CB -0.223 40.610 40.800 0.055 0.000 0.948 7 D HN 0.367 nan 8.370 nan 0.000 0.460 8 I N 0.074 120.695 120.570 0.085 0.000 2.252 8 I HA -0.259 3.917 4.170 0.009 0.000 0.245 8 I C 2.368 178.530 176.117 0.075 0.000 1.102 8 I CA 0.946 62.289 61.300 0.072 0.000 1.385 8 I CB -0.258 37.795 38.000 0.088 0.000 1.064 8 I HN 0.043 nan 8.210 nan 0.000 0.414 9 H N 1.449 120.529 119.070 0.016 0.000 2.387 9 H HA -0.107 4.454 4.556 0.008 0.000 0.299 9 H C 1.744 177.065 175.328 -0.013 0.000 1.090 9 H CA 1.963 58.015 56.048 0.007 0.000 1.332 9 H CB -0.190 29.576 29.762 0.007 0.000 1.386 9 H HN 0.336 nan 8.280 nan 0.000 0.516 10 N N -0.245 118.400 118.700 -0.092 0.000 2.463 10 N HA -0.062 4.684 4.740 0.009 0.000 0.181 10 N C 0.129 175.524 175.510 -0.191 0.000 1.078 10 N CA -0.134 52.822 53.050 -0.157 0.000 0.902 10 N CB 0.254 38.712 38.487 -0.048 0.000 0.970 10 N HN 0.065 nan 8.380 nan 0.000 0.451 11 K N 2.197 122.475 120.400 -0.204 0.000 2.451 11 K HA 0.008 4.333 4.320 0.009 0.000 0.280 11 K C -0.224 176.063 176.600 -0.522 0.000 1.020 11 K CA 0.230 56.312 56.287 -0.343 0.000 1.008 11 K CB 0.296 32.593 32.500 -0.338 0.000 0.917 11 K HN 0.036 nan 8.250 nan 0.000 0.478 12 T N 0.867 115.084 114.554 -0.562 0.000 2.912 12 T HA 0.691 5.046 4.350 0.009 0.000 0.288 12 T C -0.477 173.804 174.700 -0.699 0.000 1.030 12 T CA -0.807 60.993 62.100 -0.499 0.000 1.020 12 T CB 0.574 69.312 68.868 -0.217 0.000 1.056 12 T HN 0.288 nan 8.240 nan 0.000 0.480 13 F N 0.062 120.015 119.950 0.006 0.000 2.551 13 F HA 0.490 5.021 4.527 0.007 0.000 0.316 13 F C 0.851 176.655 175.800 0.006 0.000 1.089 13 F CA -1.116 56.891 58.000 0.013 0.000 0.915 13 F CB 2.096 41.114 39.000 0.030 0.000 1.186 13 F HN 0.555 nan 8.300 nan 0.000 0.456 14 T N 3.152 117.818 114.554 0.185 0.000 2.940 14 T HA 0.109 4.464 4.350 0.009 0.000 0.309 14 T C 0.080 174.836 174.700 0.095 0.000 1.056 14 T CA -0.586 61.573 62.100 0.099 0.000 1.137 14 T CB 0.190 69.098 68.868 0.067 0.000 0.976 14 T HN 0.200 nan 8.240 nan 0.000 0.547 15 K N 2.339 122.774 120.400 0.059 0.000 2.144 15 K HA 0.574 4.899 4.320 0.009 0.000 0.270 15 K C 0.285 176.893 176.600 0.012 0.000 1.005 15 K CA -0.514 55.797 56.287 0.040 0.000 0.932 15 K CB 1.315 33.835 32.500 0.033 0.000 1.021 15 K HN 0.807 nan 8.250 nan 0.000 0.462 16 S N -1.072 114.624 115.700 -0.008 0.000 2.579 16 S HA 0.659 5.134 4.470 0.009 0.000 0.272 16 S C -0.846 173.735 174.600 -0.032 0.000 1.141 16 S CA -1.015 57.170 58.200 -0.025 0.000 0.843 16 S CB 1.505 64.676 63.200 -0.047 0.000 1.122 16 S HN 0.614 nan 8.310 nan 0.000 0.468 17 A N 2.103 124.905 122.820 -0.030 0.000 2.511 17 A HA 0.511 4.836 4.320 0.009 0.000 0.242 17 A C 1.081 178.637 177.584 -0.047 0.000 1.069 17 A CA 0.048 52.067 52.037 -0.030 0.000 0.763 17 A CB -0.644 18.341 19.000 -0.025 0.000 1.001 17 A HN 1.145 nan 8.150 nan 0.000 0.498 18 R N 0.439 120.915 120.500 -0.040 0.000 3.516 18 R HA -0.198 4.147 4.340 0.009 0.000 0.271 18 R C 0.753 176.994 176.300 -0.099 0.000 1.098 18 R CA 0.564 56.633 56.100 -0.052 0.000 0.732 18 R CB -2.228 28.044 30.300 -0.048 0.000 1.152 18 R HN 1.143 nan 8.270 nan 0.000 0.455 19 G N -0.308 108.430 108.800 -0.102 0.000 2.588 19 G HA2 0.296 4.261 3.960 0.009 0.000 0.278 19 G HA3 0.296 4.261 3.960 0.009 0.000 0.278 19 G C -0.314 174.514 174.900 -0.119 0.000 1.307 19 G CA -0.576 44.414 45.100 -0.183 0.000 1.016 19 G HN 0.151 nan 8.290 nan 0.000 0.503 20 Y N -0.379 119.880 120.300 -0.068 0.000 2.425 20 Y HA 0.137 4.693 4.550 0.009 0.000 0.331 20 Y C 0.963 176.834 175.900 -0.049 0.000 1.157 20 Y CA -0.819 57.237 58.100 -0.073 0.000 1.372 20 Y CB 0.429 38.819 38.460 -0.117 0.000 1.253 20 Y HN 0.582 nan 8.280 nan 0.000 0.536 21 D N 2.450 122.936 120.400 0.145 0.000 2.531 21 D HA -0.067 4.578 4.640 0.009 0.000 0.239 21 D C 0.656 177.000 176.300 0.072 0.000 1.144 21 D CA 0.497 54.543 54.000 0.076 0.000 0.869 21 D CB 0.709 41.538 40.800 0.048 0.000 1.160 21 D HN 0.659 nan 8.370 nan 0.000 0.484 22 E N 2.311 122.552 120.200 0.069 0.000 2.107 22 E HA -0.149 4.206 4.350 0.009 0.000 0.191 22 E C 1.054 177.699 176.600 0.075 0.000 0.982 22 E CA 0.719 57.167 56.400 0.081 0.000 0.809 22 E CB 0.131 29.881 29.700 0.082 0.000 0.756 22 E HN 0.577 nan 8.360 nan 0.000 0.459 23 D N 1.113 121.548 120.400 0.058 0.000 2.117 23 D HA -0.147 4.498 4.640 0.009 0.000 0.197 23 D C 1.750 178.084 176.300 0.058 0.000 0.987 23 D CA 1.021 55.054 54.000 0.055 0.000 0.829 23 D CB -0.097 40.729 40.800 0.043 0.000 0.961 23 D HN 0.247 nan 8.370 nan 0.000 0.460 24 E N 0.095 120.320 120.200 0.043 0.000 2.077 24 E HA -0.105 4.250 4.350 0.009 0.000 0.193 24 E C 2.289 178.921 176.600 0.054 0.000 0.989 24 E CA 0.579 56.996 56.400 0.029 0.000 0.800 24 E CB 0.129 29.818 29.700 -0.019 0.000 0.746 24 E HN 0.073 nan 8.360 nan 0.000 0.452 25 V N 2.115 122.057 119.914 0.047 0.000 2.307 25 V HA -0.243 3.882 4.120 0.009 0.000 0.245 25 V C 1.880 178.065 176.094 0.152 0.000 1.045 25 V CA 1.652 63.997 62.300 0.075 0.000 1.024 25 V CB -0.509 31.331 31.823 0.030 0.000 0.651 25 V HN 0.252 nan 8.190 nan 0.000 0.449 26 N N 0.248 119.027 118.700 0.133 0.000 2.104 26 N HA -0.184 4.561 4.740 0.009 0.000 0.190 26 N C 1.847 177.428 175.510 0.117 0.000 1.024 26 N CA 1.591 54.718 53.050 0.129 0.000 0.853 26 N CB -0.285 38.264 38.487 0.103 0.000 1.008 26 N HN 0.604 nan 8.380 nan 0.000 0.424 27 E N -0.321 119.947 120.200 0.113 0.000 2.077 27 E HA -0.144 4.211 4.350 0.009 0.000 0.193 27 E C 1.613 178.293 176.600 0.134 0.000 0.989 27 E CA 0.709 57.172 56.400 0.106 0.000 0.800 27 E CB -0.198 29.559 29.700 0.095 0.000 0.746 27 E HN 0.254 nan 8.360 nan 0.000 0.452 28 F N 1.230 121.186 119.950 0.010 0.000 2.134 28 F HA -0.120 4.411 4.527 0.007 0.000 0.299 28 F C 1.839 177.653 175.800 0.023 0.000 1.097 28 F CA 1.178 59.178 58.000 0.000 0.000 1.264 28 F CB -0.121 38.859 39.000 -0.034 0.000 1.001 28 F HN -0.068 nan 8.300 nan 0.000 0.479 29 L N -0.393 120.838 121.223 0.012 0.000 2.191 29 L HA -0.175 4.170 4.340 0.009 0.000 0.212 29 L C 2.660 179.498 176.870 -0.054 0.000 1.103 29 L CA 0.981 55.790 54.840 -0.050 0.000 0.769 29 L CB -1.027 41.093 42.059 0.103 0.000 0.908 29 L HN 0.246 nan 8.230 nan 0.000 0.438 30 A N -0.569 122.249 122.820 -0.004 0.000 1.930 30 A HA -0.248 4.078 4.320 0.009 0.000 0.217 30 A C 2.264 179.820 177.584 -0.046 0.000 1.175 30 A CA 1.530 53.575 52.037 0.013 0.000 0.627 30 A CB -0.414 18.614 19.000 0.047 0.000 0.815 30 A HN 0.473 nan 8.150 nan 0.000 0.443 31 Q N -0.112 119.625 119.800 -0.106 0.000 2.046 31 Q HA -0.113 4.232 4.340 0.009 0.000 0.200 31 Q C 1.931 177.817 176.000 -0.190 0.000 0.975 31 Q CA 1.906 57.631 55.803 -0.130 0.000 0.836 31 Q CB -0.181 28.480 28.738 -0.127 0.000 0.896 31 Q HN 0.386 nan 8.270 nan 0.000 0.428 32 V N 1.632 121.333 119.914 -0.355 0.000 2.343 32 V HA -0.265 3.860 4.120 0.009 0.000 0.247 32 V C 2.650 178.694 176.094 -0.084 0.000 1.051 32 V CA 2.024 64.141 62.300 -0.305 0.000 1.036 32 V CB -0.861 30.693 31.823 -0.448 0.000 0.654 32 V HN 0.403 nan 8.190 nan 0.000 0.451 33 R N 0.743 121.218 120.500 -0.043 0.000 2.083 33 R HA -0.222 4.123 4.340 0.009 0.000 0.237 33 R C 2.390 178.724 176.300 0.057 0.000 1.137 33 R CA 2.314 58.450 56.100 0.061 0.000 0.951 33 R CB -0.416 29.921 30.300 0.061 0.000 0.851 33 R HN 0.554 nan 8.270 nan 0.000 0.434 34 K N 0.046 120.451 120.400 0.007 0.000 2.025 34 K HA -0.145 4.180 4.320 0.009 0.000 0.207 34 K C 1.469 178.075 176.600 0.009 0.000 1.049 34 K CA 1.919 58.205 56.287 -0.002 0.000 0.933 34 K CB -0.122 32.369 32.500 -0.015 0.000 0.714 34 K HN 0.083 nan 8.250 nan 0.000 0.438 35 D N -0.219 120.188 120.400 0.012 0.000 2.144 35 D HA -0.183 4.462 4.640 0.009 0.000 0.199 35 D C 1.648 177.999 176.300 0.085 0.000 0.984 35 D CA 1.029 55.046 54.000 0.028 0.000 0.834 35 D CB -0.300 40.506 40.800 0.009 0.000 0.955 35 D HN 0.374 nan 8.370 nan 0.000 0.465 36 Y N 1.136 121.408 120.300 -0.046 0.000 2.200 36 Y HA -0.168 4.383 4.550 0.002 0.000 0.290 36 Y C 2.441 178.326 175.900 -0.024 0.000 1.137 36 Y CA 1.407 59.487 58.100 -0.032 0.000 1.163 36 Y CB 0.256 38.695 38.460 -0.034 0.000 0.988 36 Y HN -0.077 nan 8.280 nan 0.000 0.518 37 E N 0.518 120.678 120.200 -0.066 0.000 2.051 37 E HA -0.232 4.124 4.350 0.009 0.000 0.192 37 E C 2.039 178.566 176.600 -0.122 0.000 0.991 37 E CA 1.802 58.108 56.400 -0.156 0.000 0.799 37 E CB -0.253 29.398 29.700 -0.081 0.000 0.748 37 E HN 0.608 nan 8.360 nan 0.000 0.449 38 I N 0.186 120.720 120.570 -0.060 0.000 2.252 38 I HA -0.221 3.954 4.170 0.009 0.000 0.245 38 I C 2.515 178.606 176.117 -0.044 0.000 1.102 38 I CA 0.590 61.864 61.300 -0.044 0.000 1.385 38 I CB -0.194 37.794 38.000 -0.021 0.000 1.064 38 I HN 0.115 nan 8.210 nan 0.000 0.414 39 V N 1.124 121.021 119.914 -0.029 0.000 2.427 39 V HA -0.241 3.884 4.120 0.009 0.000 0.248 39 V C 2.350 178.412 176.094 -0.053 0.000 1.051 39 V CA 1.674 63.965 62.300 -0.015 0.000 1.048 39 V CB -0.098 31.747 31.823 0.037 0.000 0.666 39 V HN 0.305 nan 8.190 nan 0.000 0.456 40 L N -0.381 120.762 121.223 -0.134 0.000 2.017 40 L HA -0.212 4.134 4.340 0.009 0.000 0.208 40 L C 2.734 179.538 176.870 -0.111 0.000 1.073 40 L CA 2.288 57.025 54.840 -0.171 0.000 0.745 40 L CB -0.539 41.316 42.059 -0.341 0.000 0.894 40 L HN 0.301 nan 8.230 nan 0.000 0.432 41 R N 0.343 120.781 120.500 -0.103 0.000 2.070 41 R HA -0.196 4.149 4.340 0.009 0.000 0.233 41 R C 2.338 178.610 176.300 -0.048 0.000 1.137 41 R CA 1.618 57.676 56.100 -0.071 0.000 0.945 41 R CB -0.034 30.229 30.300 -0.063 0.000 0.845 41 R HN 0.204 nan 8.270 nan 0.000 0.430 42 K N 0.419 120.796 120.400 -0.040 0.000 2.063 42 K HA -0.188 4.137 4.320 0.009 0.000 0.208 42 K C 2.186 178.773 176.600 -0.022 0.000 1.048 42 K CA 1.523 57.795 56.287 -0.025 0.000 0.928 42 K CB -0.130 32.359 32.500 -0.018 0.000 0.713 42 K HN 0.044 nan 8.250 nan 0.000 0.442 43 K N 0.869 121.254 120.400 -0.024 0.000 2.026 43 K HA -0.126 4.199 4.320 0.009 0.000 0.208 43 K C 1.814 178.402 176.600 -0.020 0.000 1.048 43 K CA 1.943 58.219 56.287 -0.017 0.000 0.929 43 K CB -0.308 32.184 32.500 -0.014 0.000 0.713 43 K HN 0.075 nan 8.250 nan 0.000 0.439 44 T N 1.581 116.116 114.554 -0.030 0.000 2.821 44 T HA -0.085 4.270 4.350 0.009 0.000 0.267 44 T C 1.688 176.374 174.700 -0.022 0.000 1.046 44 T CA 1.498 63.581 62.100 -0.028 0.000 1.139 44 T CB -0.076 68.769 68.868 -0.039 0.000 0.871 44 T HN 0.433 nan 8.240 nan 0.000 0.454 45 E N 0.795 120.981 120.200 -0.023 0.000 2.047 45 E HA -0.002 4.353 4.350 0.009 0.000 0.191 45 E C 2.267 178.859 176.600 -0.014 0.000 0.987 45 E CA 0.590 56.979 56.400 -0.019 0.000 0.799 45 E CB -0.240 29.448 29.700 -0.019 0.000 0.752 45 E HN 0.309 nan 8.360 nan 0.000 0.449 46 L N 1.311 122.527 121.223 -0.013 0.000 2.012 46 L HA -0.231 4.114 4.340 0.009 0.000 0.210 46 L C 2.326 179.191 176.870 -0.007 0.000 1.073 46 L CA 1.573 56.408 54.840 -0.009 0.000 0.748 46 L CB -0.230 41.825 42.059 -0.007 0.000 0.891 46 L HN 0.218 nan 8.230 nan 0.000 0.431 47 E N -0.453 119.742 120.200 -0.008 0.000 2.077 47 E HA -0.229 4.127 4.350 0.009 0.000 0.193 47 E C 2.113 178.708 176.600 -0.007 0.000 0.989 47 E CA 1.156 57.552 56.400 -0.007 0.000 0.800 47 E CB -0.059 29.637 29.700 -0.007 0.000 0.746 47 E HN 0.583 nan 8.360 nan 0.000 0.452 48 A N 1.733 124.548 122.820 -0.009 0.000 1.877 48 A HA -0.218 4.107 4.320 0.009 0.000 0.216 48 A C 1.987 179.566 177.584 -0.007 0.000 1.186 48 A CA 1.531 53.562 52.037 -0.009 0.000 0.620 48 A CB -0.287 18.707 19.000 -0.011 0.000 0.822 48 A HN 0.056 nan 8.150 nan 0.000 0.443 49 K N -0.533 119.863 120.400 -0.007 0.000 2.097 49 K HA -0.019 4.306 4.320 0.009 0.000 0.205 49 K C 1.835 178.432 176.600 -0.005 0.000 1.050 49 K CA 1.176 57.459 56.287 -0.006 0.000 0.938 49 K CB -0.318 32.178 32.500 -0.007 0.000 0.718 49 K HN 0.275 nan 8.250 nan 0.000 0.442 50 V N 2.447 122.358 119.914 -0.004 0.000 2.343 50 V HA -0.235 3.890 4.120 0.009 0.000 0.247 50 V C 1.550 177.642 176.094 -0.003 0.000 1.051 50 V CA 1.613 63.911 62.300 -0.003 0.000 1.036 50 V CB -0.415 31.407 31.823 -0.003 0.000 0.654 50 V HN 0.368 nan 8.190 nan 0.000 0.451 51 N N -0.197 118.501 118.700 -0.003 0.000 2.521 51 N HA -0.067 4.678 4.740 0.009 0.000 0.188 51 N C 1.434 176.942 175.510 -0.003 0.000 1.146 51 N CA 0.596 53.644 53.050 -0.003 0.000 0.893 51 N CB 0.158 38.643 38.487 -0.003 0.000 0.975 51 N HN 0.635 nan 8.380 nan 0.000 0.451 52 E N -0.181 120.016 120.200 -0.004 0.000 2.476 52 E HA 0.171 4.526 4.350 0.009 0.000 0.199 52 E C 1.644 178.242 176.600 -0.003 0.000 1.021 52 E CA -0.206 56.192 56.400 -0.004 0.000 0.907 52 E CB 0.386 30.084 29.700 -0.005 0.000 0.974 52 E HN 0.203 nan 8.360 nan 0.000 0.489 53 L N 0.963 122.185 121.223 -0.003 0.000 2.042 53 L HA -0.180 4.165 4.340 0.009 0.000 0.210 53 L C 1.633 178.501 176.870 -0.002 0.000 1.076 53 L CA 1.102 55.941 54.840 -0.002 0.000 0.749 53 L CB -0.033 42.025 42.059 -0.002 0.000 0.893 53 L HN 0.053 nan 8.230 nan 0.000 0.432 54 D N -0.415 119.984 120.400 -0.002 0.000 2.561 54 D HA 0.165 4.810 4.640 0.009 0.000 0.232 54 D C 0.115 176.414 176.300 -0.002 0.000 1.198 54 D CA -0.047 53.952 54.000 -0.002 0.000 0.826 54 D CB 0.093 40.892 40.800 -0.001 0.000 0.992 54 D HN 0.155 nan 8.370 nan 0.000 0.490 55 E N 0.000 120.199 120.200 -0.002 0.000 2.725 55 E HA 0.000 4.355 4.350 0.009 0.000 0.291 55 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 55 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 55 E HN 0.000 nan 8.360 nan 0.000 0.440