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_D DATA FIRST_RESID 2 DATA SEQUENCE PLTPNDIHNK TFTKSARGYD EDEVNEFLAQ VRKDYEIVLR KKTELEAKVN DATA SEQUENCE ELDER 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 0.000 177.360 177.300 0.100 0.000 1.155 2 P CA 0.000 63.149 63.100 0.081 0.000 0.800 2 P CB 0.000 31.774 31.700 0.123 0.000 0.726 3 L N 0.818 122.109 121.223 0.113 0.000 2.483 3 L HA 0.431 4.772 4.340 0.002 0.000 0.276 3 L C 1.056 178.088 176.870 0.271 0.000 1.213 3 L CA 0.201 55.120 54.840 0.131 0.000 0.843 3 L CB 0.377 42.468 42.059 0.054 0.000 1.107 3 L HN 0.641 nan 8.230 nan 0.000 0.487 4 T N -0.916 113.757 114.554 0.199 0.000 2.927 4 T HA 0.330 4.681 4.350 0.002 0.000 0.281 4 T C -1.968 172.890 174.700 0.262 0.000 0.998 4 T CA -1.953 60.259 62.100 0.186 0.000 1.019 4 T CB 1.591 70.504 68.868 0.075 0.000 1.061 4 T HN 0.307 nan 8.240 nan 0.000 0.518 5 P HA -0.106 nan 4.420 nan 0.000 0.216 5 P C 1.520 178.902 177.300 0.137 0.000 1.150 5 P CA 0.917 64.136 63.100 0.199 0.000 0.837 5 P CB -0.018 31.711 31.700 0.048 0.000 0.786 6 N N -0.702 118.055 118.700 0.095 0.000 2.223 6 N HA -0.151 4.590 4.740 0.002 0.000 0.185 6 N C 1.093 176.671 175.510 0.114 0.000 1.016 6 N CA 1.082 54.197 53.050 0.108 0.000 0.863 6 N CB -0.211 38.319 38.487 0.071 0.000 0.983 6 N HN 0.039 nan 8.380 nan 0.000 0.429 7 D N 1.035 121.488 120.400 0.089 0.000 2.117 7 D HA -0.106 4.535 4.640 0.002 0.000 0.197 7 D C 2.048 178.374 176.300 0.043 0.000 0.987 7 D CA 0.655 54.687 54.000 0.053 0.000 0.829 7 D CB -0.238 40.592 40.800 0.050 0.000 0.961 7 D HN 0.388 nan 8.370 nan 0.000 0.460 8 I N 0.517 121.134 120.570 0.079 0.000 2.226 8 I HA -0.270 3.901 4.170 0.002 0.000 0.245 8 I C 2.510 178.678 176.117 0.086 0.000 1.100 8 I CA 1.106 62.446 61.300 0.067 0.000 1.374 8 I CB -0.386 37.658 38.000 0.073 0.000 1.057 8 I HN 0.173 nan 8.210 nan 0.000 0.413 9 H N 1.263 120.341 119.070 0.013 0.000 2.387 9 H HA -0.142 4.415 4.556 0.001 0.000 0.299 9 H C 1.347 176.669 175.328 -0.009 0.000 1.099 9 H CA 1.418 57.470 56.048 0.007 0.000 1.315 9 H CB 0.243 30.010 29.762 0.008 0.000 1.380 9 H HN 0.320 nan 8.280 nan 0.000 0.513 10 N N 0.964 119.607 118.700 -0.096 0.000 2.336 10 N HA -0.039 4.702 4.740 0.002 0.000 0.189 10 N C 0.231 175.633 175.510 -0.180 0.000 1.113 10 N CA 0.124 53.070 53.050 -0.174 0.000 0.858 10 N CB 0.215 38.653 38.487 -0.082 0.000 0.970 10 N HN 0.167 nan 8.380 nan 0.000 0.471 11 K N 1.853 122.144 120.400 -0.181 0.000 2.451 11 K HA 0.042 4.363 4.320 0.002 0.000 0.280 11 K C -0.045 176.257 176.600 -0.496 0.000 1.020 11 K CA 0.149 56.243 56.287 -0.321 0.000 1.008 11 K CB 0.241 32.562 32.500 -0.298 0.000 0.917 11 K HN 0.108 nan 8.250 nan 0.000 0.478 12 T N 0.628 114.833 114.554 -0.583 0.000 2.924 12 T HA 0.735 5.086 4.350 0.002 0.000 0.291 12 T C -0.568 173.697 174.700 -0.725 0.000 1.045 12 T CA -0.832 60.960 62.100 -0.513 0.000 1.015 12 T CB 0.640 69.378 68.868 -0.218 0.000 1.103 12 T HN 0.289 nan 8.240 nan 0.000 0.496 13 F N -0.515 119.441 119.950 0.010 0.000 2.599 13 F HA 0.525 5.053 4.527 0.001 0.000 0.311 13 F C 0.666 176.471 175.800 0.007 0.000 1.076 13 F CA -1.167 56.841 58.000 0.014 0.000 0.937 13 F CB 1.977 40.995 39.000 0.030 0.000 1.282 13 F HN 0.543 nan 8.300 nan 0.000 0.460 14 T N 1.584 116.258 114.554 0.201 0.000 2.940 14 T HA 0.152 4.502 4.350 0.002 0.000 0.309 14 T C -0.084 174.675 174.700 0.097 0.000 1.056 14 T CA -0.187 61.977 62.100 0.106 0.000 1.137 14 T CB 0.297 69.206 68.868 0.069 0.000 0.976 14 T HN 0.306 nan 8.240 nan 0.000 0.547 15 K N 2.081 122.519 120.400 0.063 0.000 2.174 15 K HA 0.566 4.887 4.320 0.002 0.000 0.275 15 K C 0.057 176.667 176.600 0.016 0.000 1.015 15 K CA -0.350 55.962 56.287 0.041 0.000 0.933 15 K CB 1.020 33.542 32.500 0.037 0.000 1.025 15 K HN 0.766 nan 8.250 nan 0.000 0.463 16 S N 0.173 115.872 115.700 -0.002 0.000 2.588 16 S HA 0.704 5.175 4.470 0.002 0.000 0.269 16 S C -1.110 173.475 174.600 -0.025 0.000 1.157 16 S CA -1.120 57.071 58.200 -0.017 0.000 0.824 16 S CB 1.036 64.218 63.200 -0.030 0.000 1.126 16 S HN 0.588 nan 8.310 nan 0.000 0.464 17 A N 1.694 124.499 122.820 -0.025 0.000 2.511 17 A HA 0.553 4.873 4.320 0.002 0.000 0.242 17 A C 0.725 178.284 177.584 -0.042 0.000 1.069 17 A CA -0.098 51.923 52.037 -0.026 0.000 0.763 17 A CB -0.538 18.449 19.000 -0.022 0.000 1.001 17 A HN 1.250 nan 8.150 nan 0.000 0.498 18 R N -0.038 120.440 120.500 -0.036 0.000 3.333 18 R HA -0.169 4.172 4.340 0.002 0.000 0.256 18 R C 0.422 176.667 176.300 -0.091 0.000 1.010 18 R CA 0.911 56.982 56.100 -0.048 0.000 0.680 18 R CB -2.568 27.703 30.300 -0.049 0.000 1.102 18 R HN 1.344 nan 8.270 nan 0.000 0.440 19 G N -0.653 108.097 108.800 -0.083 0.000 2.557 19 G HA2 0.442 4.402 3.960 0.002 0.000 0.292 19 G HA3 0.442 4.402 3.960 0.002 0.000 0.292 19 G C -0.466 174.387 174.900 -0.079 0.000 1.237 19 G CA -0.648 44.367 45.100 -0.141 0.000 0.978 19 G HN 0.136 nan 8.290 nan 0.000 0.498 20 Y N -0.262 119.994 120.300 -0.074 0.000 2.511 20 Y HA 0.113 4.664 4.550 0.001 0.000 0.332 20 Y C 1.006 176.871 175.900 -0.059 0.000 1.177 20 Y CA -0.799 57.252 58.100 -0.081 0.000 1.422 20 Y CB 0.464 38.847 38.460 -0.128 0.000 1.271 20 Y HN 0.573 nan 8.280 nan 0.000 0.550 21 D N 2.364 122.846 120.400 0.136 0.000 2.531 21 D HA -0.063 4.578 4.640 0.002 0.000 0.239 21 D C 0.744 177.080 176.300 0.061 0.000 1.144 21 D CA 0.523 54.563 54.000 0.067 0.000 0.869 21 D CB 0.685 41.507 40.800 0.037 0.000 1.160 21 D HN 0.650 nan 8.370 nan 0.000 0.484 22 E N 2.208 122.445 120.200 0.061 0.000 2.047 22 E HA -0.173 4.178 4.350 0.002 0.000 0.191 22 E C 1.169 177.812 176.600 0.072 0.000 0.987 22 E CA 1.015 57.460 56.400 0.074 0.000 0.799 22 E CB 0.117 29.861 29.700 0.075 0.000 0.752 22 E HN 0.583 nan 8.360 nan 0.000 0.449 23 D N 0.841 121.274 120.400 0.056 0.000 2.123 23 D HA -0.171 4.470 4.640 0.002 0.000 0.196 23 D C 1.767 178.100 176.300 0.055 0.000 0.992 23 D CA 1.080 55.112 54.000 0.053 0.000 0.833 23 D CB -0.186 40.638 40.800 0.040 0.000 0.954 23 D HN 0.252 nan 8.370 nan 0.000 0.455 24 E N 0.133 120.355 120.200 0.037 0.000 2.051 24 E HA -0.124 4.227 4.350 0.002 0.000 0.192 24 E C 2.320 178.949 176.600 0.048 0.000 0.991 24 E CA 0.710 57.123 56.400 0.022 0.000 0.799 24 E CB 0.059 29.741 29.700 -0.030 0.000 0.748 24 E HN 0.074 nan 8.360 nan 0.000 0.449 25 V N 2.176 122.114 119.914 0.041 0.000 2.261 25 V HA -0.270 3.851 4.120 0.002 0.000 0.246 25 V C 1.901 178.094 176.094 0.165 0.000 1.047 25 V CA 1.791 64.136 62.300 0.075 0.000 1.015 25 V CB -0.557 31.278 31.823 0.019 0.000 0.642 25 V HN 0.265 nan 8.190 nan 0.000 0.446 26 N N 0.023 118.809 118.700 0.144 0.000 2.104 26 N HA -0.213 4.528 4.740 0.002 0.000 0.190 26 N C 1.903 177.487 175.510 0.124 0.000 1.024 26 N CA 1.732 54.867 53.050 0.140 0.000 0.853 26 N CB -0.346 38.206 38.487 0.110 0.000 1.008 26 N HN 0.661 nan 8.380 nan 0.000 0.424 27 E N -0.253 120.017 120.200 0.117 0.000 2.058 27 E HA -0.180 4.171 4.350 0.002 0.000 0.194 27 E C 1.736 178.419 176.600 0.138 0.000 0.997 27 E CA 0.795 57.260 56.400 0.108 0.000 0.801 27 E CB -0.153 29.604 29.700 0.095 0.000 0.746 27 E HN 0.256 nan 8.360 nan 0.000 0.450 28 F N 1.095 121.054 119.950 0.015 0.000 2.186 28 F HA -0.099 4.428 4.527 0.001 0.000 0.299 28 F C 1.849 177.668 175.800 0.031 0.000 1.090 28 F CA 1.147 59.151 58.000 0.006 0.000 1.307 28 F CB -0.132 38.852 39.000 -0.026 0.000 1.019 28 F HN 0.013 nan 8.300 nan 0.000 0.489 29 L N -0.372 120.869 121.223 0.031 0.000 2.131 29 L HA -0.181 4.160 4.340 0.002 0.000 0.210 29 L C 2.752 179.590 176.870 -0.052 0.000 1.092 29 L CA 1.020 55.838 54.840 -0.036 0.000 0.759 29 L CB -1.203 40.927 42.059 0.118 0.000 0.903 29 L HN 0.223 nan 8.230 nan 0.000 0.435 30 A N -0.296 122.525 122.820 0.003 0.000 1.902 30 A HA -0.294 4.027 4.320 0.002 0.000 0.217 30 A C 2.284 179.835 177.584 -0.054 0.000 1.181 30 A CA 1.930 53.974 52.037 0.012 0.000 0.623 30 A CB -0.585 18.440 19.000 0.043 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.443 31 Q N -0.209 119.523 119.800 -0.113 0.000 2.050 31 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 31 Q C 1.974 177.849 176.000 -0.209 0.000 0.980 31 Q CA 2.102 57.817 55.803 -0.147 0.000 0.840 31 Q CB -0.232 28.416 28.738 -0.151 0.000 0.898 31 Q HN 0.409 nan 8.270 nan 0.000 0.424 32 V N 1.220 120.911 119.914 -0.371 0.000 2.295 32 V HA -0.283 3.837 4.120 0.002 0.000 0.246 32 V C 2.575 178.619 176.094 -0.085 0.000 1.049 32 V CA 2.200 64.318 62.300 -0.303 0.000 1.024 32 V CB -0.865 30.701 31.823 -0.429 0.000 0.648 32 V HN 0.429 nan 8.190 nan 0.000 0.447 33 R N 0.461 120.935 120.500 -0.044 0.000 2.113 33 R HA -0.281 4.060 4.340 0.002 0.000 0.244 33 R C 2.454 178.781 176.300 0.046 0.000 1.142 33 R CA 2.484 58.615 56.100 0.052 0.000 0.953 33 R CB -0.330 29.996 30.300 0.044 0.000 0.860 33 R HN 0.526 nan 8.270 nan 0.000 0.438 34 K N -0.188 120.209 120.400 -0.005 0.000 2.057 34 K HA -0.152 4.169 4.320 0.002 0.000 0.206 34 K C 1.402 178.004 176.600 0.003 0.000 1.050 34 K CA 2.002 58.281 56.287 -0.012 0.000 0.935 34 K CB -0.042 32.443 32.500 -0.026 0.000 0.715 34 K HN 0.153 nan 8.250 nan 0.000 0.439 35 D N -0.394 120.011 120.400 0.007 0.000 2.149 35 D HA -0.143 4.498 4.640 0.002 0.000 0.201 35 D C 1.589 177.939 176.300 0.084 0.000 0.972 35 D CA 0.814 54.828 54.000 0.024 0.000 0.835 35 D CB -0.235 40.566 40.800 0.003 0.000 0.966 35 D HN 0.331 nan 8.370 nan 0.000 0.476 36 Y N 1.365 121.637 120.300 -0.048 0.000 2.145 36 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 36 Y C 2.420 178.305 175.900 -0.026 0.000 1.145 36 Y CA 1.521 59.602 58.100 -0.033 0.000 1.148 36 Y CB 0.252 38.693 38.460 -0.032 0.000 0.981 36 Y HN -0.064 nan 8.280 nan 0.000 0.507 37 E N 0.466 120.631 120.200 -0.058 0.000 2.085 37 E HA -0.243 4.108 4.350 0.002 0.000 0.194 37 E C 2.034 178.570 176.600 -0.106 0.000 0.994 37 E CA 1.708 58.023 56.400 -0.141 0.000 0.801 37 E CB -0.264 29.389 29.700 -0.078 0.000 0.743 37 E HN 0.629 nan 8.360 nan 0.000 0.453 38 I N 0.808 121.347 120.570 -0.051 0.000 2.179 38 I HA -0.241 3.930 4.170 0.002 0.000 0.242 38 I C 2.641 178.735 176.117 -0.039 0.000 1.088 38 I CA 1.179 62.457 61.300 -0.037 0.000 1.357 38 I CB -0.334 37.657 38.000 -0.016 0.000 1.051 38 I HN 0.170 nan 8.210 nan 0.000 0.409 39 V N -0.821 119.079 119.914 -0.024 0.000 2.427 39 V HA -0.187 3.934 4.120 0.002 0.000 0.248 39 V C 2.231 178.293 176.094 -0.054 0.000 1.051 39 V CA 1.355 63.648 62.300 -0.012 0.000 1.048 39 V CB -0.809 31.038 31.823 0.041 0.000 0.666 39 V HN 0.343 nan 8.190 nan 0.000 0.456 40 L N -0.086 121.056 121.223 -0.135 0.000 2.083 40 L HA -0.107 4.234 4.340 0.002 0.000 0.209 40 L C 3.048 179.851 176.870 -0.111 0.000 1.083 40 L CA 2.259 56.993 54.840 -0.176 0.000 0.752 40 L CB -0.547 41.310 42.059 -0.336 0.000 0.899 40 L HN 0.330 nan 8.230 nan 0.000 0.433 41 R N 0.391 120.834 120.500 -0.096 0.000 2.073 41 R HA -0.149 4.192 4.340 0.002 0.000 0.229 41 R C 2.273 178.546 176.300 -0.045 0.000 1.120 41 R CA 1.247 57.307 56.100 -0.066 0.000 0.967 41 R CB 0.031 30.296 30.300 -0.058 0.000 0.862 41 R HN 0.264 nan 8.270 nan 0.000 0.436 42 K N 0.464 120.842 120.400 -0.037 0.000 2.057 42 K HA -0.161 4.160 4.320 0.002 0.000 0.207 42 K C 2.190 178.777 176.600 -0.022 0.000 1.049 42 K CA 1.211 57.484 56.287 -0.024 0.000 0.931 42 K CB -0.111 32.380 32.500 -0.015 0.000 0.714 42 K HN 0.022 nan 8.250 nan 0.000 0.440 43 K N 0.912 121.296 120.400 -0.025 0.000 2.026 43 K HA -0.120 4.201 4.320 0.002 0.000 0.208 43 K C 1.943 178.530 176.600 -0.023 0.000 1.048 43 K CA 1.754 58.029 56.287 -0.020 0.000 0.929 43 K CB -0.260 32.228 32.500 -0.020 0.000 0.713 43 K HN 0.065 nan 8.250 nan 0.000 0.439 44 T N 1.531 116.065 114.554 -0.033 0.000 2.708 44 T HA -0.123 4.228 4.350 0.002 0.000 0.266 44 T C 1.662 176.348 174.700 -0.024 0.000 1.037 44 T CA 1.674 63.755 62.100 -0.031 0.000 1.146 44 T CB -0.126 68.717 68.868 -0.041 0.000 0.865 44 T HN 0.430 nan 8.240 nan 0.000 0.435 45 E N 0.613 120.799 120.200 -0.024 0.000 2.110 45 E HA -0.026 4.324 4.350 0.002 0.000 0.193 45 E C 2.221 178.813 176.600 -0.014 0.000 0.988 45 E CA 0.562 56.951 56.400 -0.019 0.000 0.804 45 E CB -0.196 29.493 29.700 -0.018 0.000 0.745 45 E HN 0.329 nan 8.360 nan 0.000 0.458 46 L N 1.154 122.370 121.223 -0.013 0.000 2.027 46 L HA -0.195 4.146 4.340 0.002 0.000 0.206 46 L C 2.142 179.007 176.870 -0.008 0.000 1.074 46 L CA 1.579 56.413 54.840 -0.009 0.000 0.745 46 L CB -0.173 41.882 42.059 -0.007 0.000 0.898 46 L HN 0.183 nan 8.230 nan 0.000 0.433 47 E N -0.157 120.037 120.200 -0.010 0.000 2.077 47 E HA -0.234 4.116 4.350 0.002 0.000 0.193 47 E C 2.120 178.715 176.600 -0.009 0.000 0.989 47 E CA 1.230 57.625 56.400 -0.009 0.000 0.800 47 E CB -0.098 29.596 29.700 -0.010 0.000 0.746 47 E HN 0.611 nan 8.360 nan 0.000 0.452 48 A N 1.377 124.191 122.820 -0.011 0.000 1.902 48 A HA -0.206 4.115 4.320 0.002 0.000 0.217 48 A C 2.071 179.650 177.584 -0.008 0.000 1.181 48 A CA 1.620 53.651 52.037 -0.010 0.000 0.623 48 A CB -0.253 18.740 19.000 -0.012 0.000 0.818 48 A HN -0.025 nan 8.150 nan 0.000 0.443 49 K N -0.260 120.136 120.400 -0.008 0.000 2.097 49 K HA -0.005 4.316 4.320 0.002 0.000 0.205 49 K C 1.703 178.300 176.600 -0.005 0.000 1.050 49 K CA 1.404 57.687 56.287 -0.007 0.000 0.938 49 K CB -0.605 31.891 32.500 -0.007 0.000 0.718 49 K HN 0.191 nan 8.250 nan 0.000 0.442 50 V N 1.722 121.633 119.914 -0.005 0.000 2.295 50 V HA -0.244 3.877 4.120 0.002 0.000 0.246 50 V C 1.737 177.828 176.094 -0.004 0.000 1.049 50 V CA 1.930 64.228 62.300 -0.004 0.000 1.024 50 V CB -0.528 31.293 31.823 -0.003 0.000 0.648 50 V HN 0.412 nan 8.190 nan 0.000 0.447 51 N N -0.163 118.534 118.700 -0.005 0.000 2.512 51 N HA -0.103 4.637 4.740 0.002 0.000 0.183 51 N C 1.592 177.099 175.510 -0.004 0.000 1.073 51 N CA 0.741 53.788 53.050 -0.004 0.000 0.911 51 N CB -0.002 38.482 38.487 -0.005 0.000 0.964 51 N HN 0.629 nan 8.380 nan 0.000 0.447 52 E N 0.158 120.355 120.200 -0.005 0.000 2.474 52 E HA 0.103 4.454 4.350 0.002 0.000 0.194 52 E C 1.723 178.321 176.600 -0.004 0.000 1.041 52 E CA -0.185 56.212 56.400 -0.004 0.000 0.874 52 E CB 0.249 29.946 29.700 -0.005 0.000 0.914 52 E HN 0.271 nan 8.360 nan 0.000 0.498 53 L N 0.876 122.097 121.223 -0.003 0.000 2.013 53 L HA -0.210 4.131 4.340 0.002 0.000 0.212 53 L C 1.869 178.738 176.870 -0.002 0.000 1.073 53 L CA 1.262 56.100 54.840 -0.003 0.000 0.753 53 L CB -0.107 41.950 42.059 -0.002 0.000 0.890 53 L HN 0.064 nan 8.230 nan 0.000 0.432 54 D N -1.003 119.395 120.400 -0.002 0.000 2.395 54 D HA 0.077 4.718 4.640 0.002 0.000 0.226 54 D C 0.181 176.480 176.300 -0.002 0.000 1.146 54 D CA -0.026 53.973 54.000 -0.002 0.000 0.830 54 D CB 0.208 41.007 40.800 -0.002 0.000 0.958 54 D HN 0.199 nan 8.370 nan 0.000 0.501 55 E N 0.738 120.936 120.200 -0.003 0.000 2.283 55 E HA 0.197 4.548 4.350 0.002 0.000 0.271 55 E C -0.430 176.168 176.600 -0.003 0.000 1.031 55 E CA -0.515 55.883 56.400 -0.003 0.000 0.868 55 E CB 0.732 30.430 29.700 -0.003 0.000 1.094 55 E HN -0.143 nan 8.360 nan 0.000 0.401 56 R N 0.000 120.499 120.500 -0.002 0.000 2.786 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 56 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 56 R HN 0.000 8.269 8.270 -0.002 0.000 0.535