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 3oh7_1_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.600 176.600 0.000 0.000 1.382 12 E CA 0.000 56.400 56.400 0.000 0.000 0.976 12 E CB 0.000 29.700 29.700 0.000 0.000 0.812 13 A N 2.913 125.734 122.820 0.001 0.000 2.272 13 A HA -0.111 4.209 4.320 0.000 0.000 0.213 13 A C 2.096 179.681 177.584 0.001 0.000 1.183 13 A CA 1.293 53.330 52.037 0.001 0.000 0.719 13 A CB -1.095 17.905 19.000 0.001 0.000 0.771 13 A HN 0.340 nan 8.150 nan 0.000 0.484 14 R N 1.302 121.803 120.500 0.001 0.000 2.132 14 R HA -0.198 4.142 4.340 0.000 0.000 0.233 14 R C 1.140 177.441 176.300 0.001 0.000 1.125 14 R CA 2.057 58.157 56.100 0.001 0.000 0.914 14 R CB -0.511 29.789 30.300 -0.000 0.000 0.845 14 R HN 0.568 nan 8.270 nan 0.000 0.431 15 K N 1.301 121.701 120.400 0.001 0.000 2.451 15 K HA -0.011 4.309 4.320 0.000 0.000 0.280 15 K C 0.352 176.953 176.600 0.002 0.000 1.020 15 K CA 0.753 57.041 56.287 0.002 0.000 1.008 15 K CB 0.875 33.375 32.500 0.001 0.000 0.917 15 K HN 0.378 nan 8.250 nan 0.000 0.478 16 L N 2.254 123.478 121.223 0.002 0.000 1.854 16 L HA -0.242 4.098 4.340 0.000 0.000 0.500 16 L C 1.337 178.208 176.870 0.003 0.000 0.727 16 L CA 2.136 56.978 54.840 0.002 0.000 3.096 16 L CB -1.861 40.199 42.059 0.002 0.000 0.781 16 L HN 0.795 nan 8.230 nan 0.000 0.735 17 S N 0.260 115.962 115.700 0.003 0.000 2.382 17 S HA 0.028 4.498 4.470 0.000 0.000 0.228 17 S C -0.864 173.739 174.600 0.005 0.000 1.027 17 S CA 1.699 59.902 58.200 0.004 0.000 0.991 17 S CB -0.533 62.669 63.200 0.003 0.000 0.823 17 S HN 0.575 nan 8.310 nan 0.000 0.469 18 P HA -0.006 nan 4.420 nan 0.000 0.215 18 P C 1.612 178.915 177.300 0.005 0.000 1.157 18 P CA 0.764 63.867 63.100 0.005 0.000 0.859 18 P CB -0.189 31.513 31.700 0.004 0.000 0.786 19 V N 0.414 120.330 119.914 0.004 0.000 2.363 19 V HA -0.326 3.794 4.120 0.000 0.000 0.254 19 V C 2.216 178.313 176.094 0.005 0.000 1.074 19 V CA 2.041 64.343 62.300 0.003 0.000 1.069 19 V CB -1.300 30.525 31.823 0.003 0.000 0.659 19 V HN 0.230 nan 8.190 nan 0.000 0.455 20 E N -0.103 120.100 120.200 0.005 0.000 2.001 20 E HA -0.164 4.186 4.350 0.000 0.000 0.193 20 E C 2.193 178.798 176.600 0.009 0.000 0.994 20 E CA 1.289 57.693 56.400 0.007 0.000 0.815 20 E CB -0.308 29.396 29.700 0.007 0.000 0.770 20 E HN 0.434 nan 8.360 nan 0.000 0.453 21 L N 1.220 122.448 121.223 0.009 0.000 2.043 21 L HA -0.243 4.097 4.340 0.000 0.000 0.212 21 L C 2.441 179.318 176.870 0.011 0.000 1.075 21 L CA 1.422 56.269 54.840 0.012 0.000 0.752 21 L CB -0.377 41.689 42.059 0.012 0.000 0.891 21 L HN 0.085 nan 8.230 nan 0.000 0.432 22 E N 0.066 120.271 120.200 0.008 0.000 2.114 22 E HA -0.293 4.057 4.350 0.000 0.000 0.199 22 E C 2.211 178.813 176.600 0.004 0.000 1.008 22 E CA 1.596 57.999 56.400 0.005 0.000 0.810 22 E CB -0.077 29.625 29.700 0.003 0.000 0.739 22 E HN 0.311 nan 8.360 nan 0.000 0.456 23 K N -0.326 120.077 120.400 0.005 0.000 2.025 23 K HA -0.157 4.163 4.320 0.000 0.000 0.207 23 K C 2.094 178.699 176.600 0.009 0.000 1.049 23 K CA 1.134 57.424 56.287 0.005 0.000 0.933 23 K CB -0.264 32.240 32.500 0.007 0.000 0.714 23 K HN 0.133 nan 8.250 nan 0.000 0.438 24 L N 1.194 122.426 121.223 0.014 0.000 2.043 24 L HA -0.174 4.166 4.340 0.000 0.000 0.212 24 L C 2.224 179.106 176.870 0.021 0.000 1.075 24 L CA 1.454 56.307 54.840 0.022 0.000 0.752 24 L CB -0.749 41.326 42.059 0.027 0.000 0.891 24 L HN 0.132 nan 8.230 nan 0.000 0.432 25 V N -0.483 119.439 119.914 0.012 0.000 2.307 25 V HA -0.182 3.938 4.120 0.000 0.000 0.245 25 V C 1.954 178.036 176.094 -0.020 0.000 1.045 25 V CA 1.167 63.466 62.300 -0.001 0.000 1.024 25 V CB -0.378 31.445 31.823 0.001 0.000 0.651 25 V HN 0.442 nan 8.190 nan 0.000 0.449 26 R N 0.410 120.901 120.500 -0.014 0.000 2.849 26 R HA 0.173 4.513 4.340 0.000 0.000 0.238 26 R C 1.138 177.427 176.300 -0.019 0.000 1.403 26 R CA 0.664 56.751 56.100 -0.021 0.000 1.303 26 R CB -0.728 29.564 30.300 -0.014 0.000 1.191 26 R HN 0.771 nan 8.270 nan 0.000 0.533 27 E N -1.743 118.446 120.200 -0.019 0.000 2.701 27 E HA 0.030 4.380 4.350 0.000 0.000 0.201 27 E C 0.936 177.530 176.600 -0.012 0.000 0.961 27 E CA -0.092 56.304 56.400 -0.006 0.000 1.659 27 E CB 0.215 29.923 29.700 0.012 0.000 1.970 27 E HN -0.094 nan 8.360 nan 0.000 1.021 28 K N 1.613 122.002 120.400 -0.019 0.000 2.280 28 K HA -0.037 4.283 4.320 0.000 0.000 0.202 28 K C 1.668 178.118 176.600 -0.250 0.000 1.047 28 K CA 1.049 57.296 56.287 -0.067 0.000 0.942 28 K CB 0.119 32.599 32.500 -0.034 0.000 0.739 28 K HN -0.010 nan 8.250 nan 0.000 0.457 29 K N 0.004 120.307 120.400 -0.162 0.000 1.967 29 K HA -0.082 4.238 4.320 0.000 0.000 0.212 29 K C 1.881 178.389 176.600 -0.152 0.000 1.044 29 K CA 1.407 57.589 56.287 -0.175 0.000 0.942 29 K CB -0.086 32.353 32.500 -0.103 0.000 0.726 29 K HN 0.065 nan 8.250 nan 0.000 0.440 30 R N 1.247 121.698 120.500 -0.082 0.000 2.139 30 R HA -0.194 4.146 4.340 0.000 0.000 0.243 30 R C 1.983 178.265 176.300 -0.030 0.000 1.145 30 R CA 1.505 57.577 56.100 -0.046 0.000 0.976 30 R CB -0.660 29.628 30.300 -0.019 0.000 0.866 30 R HN 0.324 nan 8.270 nan 0.000 0.449 31 E N 0.953 121.137 120.200 -0.027 0.000 2.070 31 E HA -0.178 4.172 4.350 0.000 0.000 0.197 31 E C 1.626 178.263 176.600 0.062 0.000 1.004 31 E CA 1.092 57.536 56.400 0.074 0.000 0.805 31 E CB -0.145 29.682 29.700 0.212 0.000 0.744 31 E HN 0.170 nan 8.360 nan 0.000 0.451 32 L N -0.657 120.465 121.223 -0.169 0.000 1.893 32 L HA -0.049 4.291 4.340 0.000 0.000 0.218 32 L C 1.488 178.334 176.870 -0.041 0.000 1.124 32 L CA 1.712 56.489 54.840 -0.106 0.000 0.850 32 L CB -1.065 40.834 42.059 -0.267 0.000 0.904 32 L HN 0.353 nan 8.230 nan 0.000 0.462 33 M N -0.532 119.027 119.600 -0.068 0.000 7.314 33 M HA -0.299 4.181 4.480 0.000 0.000 0.295 33 M C 0.473 176.768 176.300 -0.009 0.000 0.480 33 M CA 2.232 57.511 55.300 -0.035 0.000 1.310 33 M CB -2.209 30.373 32.600 -0.029 0.000 0.427 33 M HN 0.677 nan 8.290 nan 0.000 0.575 34 E N 4.066 124.269 120.200 0.005 0.000 2.220 34 E HA 0.280 4.630 4.350 0.000 0.000 0.272 34 E C -0.155 176.468 176.600 0.037 0.000 1.099 34 E CA -0.153 56.258 56.400 0.017 0.000 0.907 34 E CB -0.552 29.158 29.700 0.017 0.000 1.022 34 E HN 0.787 nan 8.360 nan 0.000 0.428 35 L N 2.254 123.500 121.223 0.038 0.000 3.840 35 L HA -0.058 4.282 4.340 0.000 0.000 0.322 35 L C 0.478 177.391 176.870 0.073 0.000 1.166 35 L CA 0.599 55.475 54.840 0.059 0.000 1.160 35 L CB -0.623 41.462 42.059 0.044 0.000 1.623 35 L HN 0.432 nan 8.230 nan 0.000 0.381 36 R N 3.280 123.848 120.500 0.112 0.000 2.579 36 R HA 0.271 4.611 4.340 0.000 0.000 0.386 36 R C -1.340 175.070 176.300 0.184 0.000 1.065 36 R CA -0.346 55.818 56.100 0.106 0.000 1.143 36 R CB 0.607 30.954 30.300 0.080 0.000 1.357 36 R HN 0.643 nan 8.270 nan 0.000 0.644 37 F N 1.033 120.984 119.950 0.001 0.000 3.228 37 F HA 0.230 4.757 4.527 0.000 0.000 0.390 37 F C 0.853 176.654 175.800 0.002 0.000 1.235 37 F CA -0.413 57.589 58.000 0.002 0.000 1.236 37 F CB 0.996 39.997 39.000 0.002 0.000 1.855 37 F HN -0.056 nan 8.300 nan 0.000 0.647 38 Q N 3.023 122.653 119.800 -0.283 0.000 1.967 38 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 38 Q C 1.046 176.901 176.000 -0.242 0.000 0.985 38 Q CA 1.286 56.976 55.803 -0.188 0.000 0.839 38 Q CB -0.135 28.508 28.738 -0.159 0.000 0.906 38 Q HN 0.604 nan 8.270 nan 0.000 0.423 39 A N 2.058 124.603 122.820 -0.458 0.000 2.906 39 A HA 0.170 4.490 4.320 0.000 0.000 0.289 39 A C 1.244 178.736 177.584 -0.153 0.000 1.675 39 A CA 0.088 51.953 52.037 -0.287 0.000 1.372 39 A CB -0.312 18.535 19.000 -0.255 0.000 1.091 39 A HN 0.417 nan 8.150 nan 0.000 0.579 40 S N 3.598 119.398 115.700 0.167 0.000 2.396 40 S HA -0.113 4.357 4.470 0.000 0.000 0.204 40 S C 1.763 176.546 174.600 0.306 0.000 1.060 40 S CA 1.109 59.600 58.200 0.484 0.000 1.098 40 S CB -0.552 62.805 63.200 0.261 0.000 1.022 40 S HN 0.448 nan 8.310 nan 0.000 0.413 41 I N 3.169 123.831 120.570 0.154 0.000 2.068 41 I HA -0.194 3.976 4.170 0.000 0.000 0.238 41 I C 2.950 179.139 176.117 0.118 0.000 1.046 41 I CA 1.918 63.283 61.300 0.107 0.000 1.306 41 I CB -2.600 35.441 38.000 0.068 0.000 1.023 41 I HN 0.617 nan 8.210 nan 0.000 0.399 42 G N 0.696 109.548 108.800 0.087 0.000 2.900 42 G HA2 -0.352 3.608 3.960 0.000 0.000 0.255 42 G HA3 -0.352 3.608 3.960 0.000 0.000 0.255 42 G C 1.404 176.361 174.900 0.096 0.000 1.105 42 G CA 1.442 46.579 45.100 0.061 0.000 0.735 42 G HN 0.560 nan 8.290 nan 0.000 0.652 43 Q N -1.032 118.869 119.800 0.168 0.000 2.373 43 Q HA 0.255 4.595 4.340 0.000 0.000 0.210 43 Q C 2.549 178.672 176.000 0.204 0.000 0.913 43 Q CA 0.002 55.936 55.803 0.219 0.000 0.911 43 Q CB 0.003 28.953 28.738 0.352 0.000 1.040 43 Q HN 0.399 nan 8.270 nan 0.000 0.521 44 L N 0.829 122.166 121.223 0.190 0.000 2.127 44 L HA 0.070 4.410 4.340 0.000 0.000 0.203 44 L C 1.374 178.284 176.870 0.067 0.000 1.080 44 L CA 1.397 56.286 54.840 0.080 0.000 0.768 44 L CB -0.596 41.464 42.059 0.001 0.000 0.924 44 L HN -0.028 nan 8.230 nan 0.000 0.444 45 S N 0.557 116.312 115.700 0.091 0.000 3.110 45 S HA -0.081 4.389 4.470 0.000 0.000 0.253 45 S C 1.505 176.203 174.600 0.164 0.000 1.074 45 S CA -0.033 58.260 58.200 0.155 0.000 1.201 45 S CB -0.403 62.916 63.200 0.198 0.000 0.889 45 S HN 0.437 nan 8.310 nan 0.000 0.490 46 Q N 3.292 123.156 119.800 0.107 0.000 2.033 46 Q HA -0.189 4.151 4.340 0.000 0.000 0.196 46 Q C 1.831 177.870 176.000 0.065 0.000 0.970 46 Q CA 1.947 57.797 55.803 0.077 0.000 0.828 46 Q CB -0.535 28.244 28.738 0.069 0.000 0.895 46 Q HN 0.844 nan 8.270 nan 0.000 0.440 47 N N -0.515 118.225 118.700 0.066 0.000 2.132 47 N HA -0.290 4.450 4.740 0.000 0.000 0.191 47 N C 1.777 177.344 175.510 0.095 0.000 1.015 47 N CA 1.507 54.593 53.050 0.061 0.000 0.864 47 N CB -0.912 37.604 38.487 0.047 0.000 1.006 47 N HN 0.405 nan 8.380 nan 0.000 0.430 48 H N -0.066 119.009 119.070 0.008 0.000 2.566 48 H HA 0.056 4.612 4.556 0.000 0.000 0.277 48 H C 0.241 175.574 175.328 0.008 0.000 1.046 48 H CA 0.251 56.303 56.048 0.007 0.000 1.172 48 H CB 0.223 29.991 29.762 0.010 0.000 1.319 48 H HN 0.176 nan 8.280 nan 0.000 0.621 49 K N -0.248 120.132 120.400 -0.034 0.000 2.073 49 K HA 0.118 4.438 4.320 0.000 0.000 0.311 49 K C 0.121 176.705 176.600 -0.026 0.000 1.378 49 K CA 0.062 56.297 56.287 -0.087 0.000 0.724 49 K CB -0.383 32.053 32.500 -0.106 0.000 3.414 49 K HN 0.210 nan 8.250 nan 0.000 1.155 50 I N 2.478 123.037 120.570 -0.018 0.000 3.075 50 I HA -0.066 4.104 4.170 0.000 0.000 0.320 50 I C 0.675 176.797 176.117 0.008 0.000 1.211 50 I CA 0.585 61.883 61.300 -0.003 0.000 1.463 50 I CB -0.064 37.937 38.000 0.002 0.000 1.308 50 I HN 0.504 nan 8.210 nan 0.000 0.553 51 R N 2.833 123.337 120.500 0.007 0.000 3.390 51 R HA -0.176 4.164 4.340 0.000 0.000 0.280 51 R C -0.476 175.832 176.300 0.013 0.000 1.126 51 R CA 1.080 57.187 56.100 0.011 0.000 0.757 51 R CB -1.104 29.206 30.300 0.016 0.000 1.296 51 R HN 1.175 nan 8.270 nan 0.000 0.431 52 D N -1.193 119.211 120.400 0.007 0.000 2.533 52 D HA -0.130 4.510 4.640 0.000 0.000 0.046 52 D C -0.631 175.667 176.300 -0.003 0.000 1.501 52 D CA 0.253 54.257 54.000 0.007 0.000 0.581 52 D CB -0.847 39.964 40.800 0.017 0.000 3.246 52 D HN 0.046 nan 8.370 nan 0.000 0.198 53 L N 2.944 124.158 121.223 -0.015 0.000 2.628 53 L HA 0.122 4.462 4.340 0.000 0.000 0.292 53 L C 0.628 177.490 176.870 -0.013 0.000 1.250 53 L CA 1.767 56.593 54.840 -0.023 0.000 0.892 53 L CB -0.421 41.612 42.059 -0.043 0.000 1.138 53 L HN 0.576 nan 8.230 nan 0.000 0.502 54 K N 2.496 122.889 120.400 -0.011 0.000 3.129 54 K HA -0.235 4.085 4.320 0.000 0.000 0.273 54 K C 0.684 177.282 176.600 -0.003 0.000 1.123 54 K CA 1.238 57.521 56.287 -0.007 0.000 0.800 54 K CB -0.751 31.745 32.500 -0.007 0.000 1.238 54 K HN 0.738 nan 8.250 nan 0.000 0.492 55 R N 0.691 121.190 120.500 -0.002 0.000 2.478 55 R HA -0.012 4.328 4.340 0.000 0.000 0.377 55 R C -0.881 175.419 176.300 0.000 0.000 0.853 55 R CA -0.037 56.063 56.100 0.000 0.000 1.113 55 R CB 0.517 30.818 30.300 0.003 0.000 1.725 55 R HN 0.204 nan 8.270 nan 0.000 0.524 56 Q N 1.639 121.438 119.800 -0.001 0.000 2.398 56 Q HA 0.199 4.539 4.340 0.000 0.000 0.251 56 Q C -0.457 175.542 176.000 -0.002 0.000 0.999 56 Q CA -0.563 55.239 55.803 -0.001 0.000 0.874 56 Q CB 1.507 30.244 28.738 -0.002 0.000 1.215 56 Q HN 0.164 nan 8.270 nan 0.000 0.470 57 I N 1.962 122.531 120.570 -0.001 0.000 2.342 57 I HA 0.366 4.536 4.170 0.000 0.000 0.291 57 I C -0.224 175.892 176.117 -0.001 0.000 1.010 57 I CA -0.369 60.930 61.300 -0.001 0.000 1.308 57 I CB 1.243 39.243 38.000 -0.001 0.000 1.400 57 I HN 0.697 nan 8.210 nan 0.000 0.488 58 A N 7.092 129.911 122.820 -0.001 0.000 2.618 58 A HA 0.117 4.437 4.320 0.000 0.000 0.293 58 A C 0.573 178.157 177.584 -0.001 0.000 1.413 58 A CA -0.244 51.793 52.037 -0.001 0.000 1.074 58 A CB -0.780 18.219 19.000 -0.001 0.000 1.087 58 A HN 0.695 nan 8.150 nan 0.000 0.553 59 R N 2.157 122.656 120.500 -0.000 0.000 2.540 59 R HA 0.149 4.489 4.340 0.000 0.000 0.317 59 R C 0.132 176.432 176.300 -0.000 0.000 1.233 59 R CA -0.111 55.989 56.100 -0.000 0.000 1.003 59 R CB -0.848 29.452 30.300 0.000 0.000 1.034 59 R HN 0.701 nan 8.270 nan 0.000 0.483 60 L N 3.618 124.841 121.223 -0.000 0.000 2.492 60 L HA 0.011 4.351 4.340 0.000 0.000 0.280 60 L C 0.533 177.403 176.870 -0.000 0.000 1.240 60 L CA 0.669 55.508 54.840 -0.000 0.000 0.831 60 L CB 0.204 42.262 42.059 -0.000 0.000 1.100 60 L HN 0.808 nan 8.230 nan 0.000 0.505 61 L N 1.326 122.549 121.223 -0.000 0.000 4.040 61 L HA -0.272 4.068 4.340 0.000 0.000 0.410 61 L C 0.185 177.055 176.870 -0.000 0.000 1.187 61 L CA 0.642 55.482 54.840 -0.000 0.000 0.956 61 L CB -3.262 38.797 42.059 -0.000 0.000 2.022 61 L HN 1.125 nan 8.230 nan 0.000 0.897 62 T N 0.000 114.554 114.554 -0.000 0.000 3.816 62 T HA 0.000 4.350 4.350 0.000 0.000 0.228 62 T CA 0.000 nan 62.100 nan 0.000 1.349 62 T CB 0.000 nan 68.868 nan 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658