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 2qao_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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.710 123.118 120.400 0.013 0.000 2.395 2 K HA 0.090 4.410 4.320 0.000 0.000 0.283 2 K C -0.361 176.254 176.600 0.026 0.000 1.068 2 K CA 0.022 56.318 56.287 0.016 0.000 1.039 2 K CB 0.470 32.978 32.500 0.012 0.000 0.924 2 K HN 0.269 nan 8.250 nan 0.000 0.468 3 R N 1.316 121.836 120.500 0.035 0.000 2.822 3 R HA -0.013 4.327 4.340 0.000 0.000 0.277 3 R C 0.466 176.810 176.300 0.072 0.000 1.102 3 R CA 0.231 56.364 56.100 0.056 0.000 1.207 3 R CB 0.581 30.926 30.300 0.076 0.000 1.139 3 R HN 0.604 nan 8.270 nan 0.000 0.557 4 T N 1.321 115.934 114.554 0.098 0.000 3.273 4 T HA 0.393 4.743 4.350 0.000 0.000 0.242 4 T C -0.922 173.914 174.700 0.226 0.000 1.228 4 T CA -0.286 61.883 62.100 0.114 0.000 1.173 4 T CB -1.031 67.882 68.868 0.075 0.000 1.134 4 T HN 0.395 nan 8.240 nan 0.000 0.635 5 F N 2.549 122.501 119.950 0.004 0.000 3.543 5 F HA 0.266 4.793 4.527 0.000 0.000 0.381 5 F C -1.446 174.357 175.800 0.005 0.000 1.203 5 F CA -0.898 57.104 58.000 0.004 0.000 1.397 5 F CB 0.963 39.962 39.000 -0.002 0.000 1.902 5 F HN 0.064 nan 8.300 nan 0.000 0.767 6 Q N 6.882 126.533 119.800 -0.248 0.000 2.506 6 Q HA 0.332 4.672 4.340 0.000 0.000 0.242 6 Q C -2.331 173.424 176.000 -0.408 0.000 1.060 6 Q CA -1.884 53.726 55.803 -0.322 0.000 0.826 6 Q CB 0.975 29.637 28.738 -0.126 0.000 1.169 6 Q HN 0.422 nan 8.270 nan 0.000 0.521 7 P HA 0.012 nan 4.420 nan 0.000 0.265 7 P C -0.425 176.765 177.300 -0.184 0.000 1.187 7 P CA 0.185 63.011 63.100 -0.457 0.000 0.766 7 P CB 0.857 32.265 31.700 -0.486 0.000 0.820 8 S N 2.099 117.753 115.700 -0.077 0.000 2.446 8 S HA 0.098 4.568 4.470 0.000 0.000 0.230 8 S C 0.579 175.185 174.600 0.012 0.000 1.051 8 S CA -0.647 57.536 58.200 -0.029 0.000 1.113 8 S CB 0.523 63.713 63.200 -0.017 0.000 1.184 8 S HN 0.283 nan 8.310 nan 0.000 0.435 9 V N 6.321 126.241 119.914 0.010 0.000 2.313 9 V HA -0.156 3.964 4.120 0.000 0.000 0.253 9 V C 2.041 178.158 176.094 0.038 0.000 1.070 9 V CA 2.559 64.876 62.300 0.029 0.000 1.057 9 V CB -0.478 31.357 31.823 0.019 0.000 0.653 9 V HN 0.866 nan 8.190 nan 0.000 0.450 10 L N -0.323 120.916 121.223 0.026 0.000 2.046 10 L HA -0.189 4.151 4.340 0.000 0.000 0.208 10 L C 2.480 179.372 176.870 0.037 0.000 1.077 10 L CA 2.532 57.388 54.840 0.027 0.000 0.747 10 L CB -0.912 41.156 42.059 0.016 0.000 0.896 10 L HN 0.407 nan 8.230 nan 0.000 0.432 11 K N -0.498 119.926 120.400 0.041 0.000 2.044 11 K HA -0.155 4.165 4.320 0.000 0.000 0.204 11 K C 2.114 178.773 176.600 0.098 0.000 1.049 11 K CA 1.143 57.462 56.287 0.054 0.000 0.945 11 K CB -0.237 32.294 32.500 0.052 0.000 0.724 11 K HN 0.194 nan 8.250 nan 0.000 0.440 12 R N 1.440 122.019 120.500 0.132 0.000 2.139 12 R HA -0.171 4.169 4.340 0.000 0.000 0.243 12 R C 1.508 177.937 176.300 0.216 0.000 1.145 12 R CA 1.793 58.023 56.100 0.216 0.000 0.976 12 R CB -0.161 30.231 30.300 0.154 0.000 0.866 12 R HN 0.317 nan 8.270 nan 0.000 0.449 13 N N 0.051 118.826 118.700 0.125 0.000 2.132 13 N HA -0.141 4.599 4.740 0.000 0.000 0.187 13 N C 1.440 176.996 175.510 0.077 0.000 1.038 13 N CA 1.161 54.273 53.050 0.103 0.000 0.846 13 N CB -0.072 38.459 38.487 0.073 0.000 1.012 13 N HN 0.312 nan 8.380 nan 0.000 0.429 14 R N 0.565 121.092 120.500 0.045 0.000 2.369 14 R HA 0.174 4.514 4.340 0.000 0.000 0.200 14 R C 1.050 177.327 176.300 -0.040 0.000 1.046 14 R CA 0.643 56.749 56.100 0.010 0.000 1.057 14 R CB 0.101 30.404 30.300 0.006 0.000 0.888 14 R HN 0.035 nan 8.270 nan 0.000 0.474 15 S N 0.024 115.684 115.700 -0.068 0.000 2.591 15 S HA 0.074 4.544 4.470 0.000 0.000 0.235 15 S C 0.006 174.310 174.600 -0.493 0.000 1.074 15 S CA 0.075 58.090 58.200 -0.308 0.000 0.925 15 S CB 0.295 63.267 63.200 -0.380 0.000 0.818 15 S HN 0.570 nan 8.310 nan 0.000 0.535 16 H N 0.517 119.607 119.070 0.033 0.000 2.587 16 H HA 0.547 5.104 4.556 0.000 0.000 0.245 16 H C 0.254 175.611 175.328 0.047 0.000 1.238 16 H CA -0.495 55.572 56.048 0.032 0.000 0.963 16 H CB 0.048 29.830 29.762 0.034 0.000 1.904 16 H HN 0.277 nan 8.280 nan 0.000 0.584 17 G N -0.593 108.279 108.800 0.121 0.000 2.389 17 G HA2 0.212 4.172 3.960 0.000 0.000 0.328 17 G HA3 0.212 4.172 3.960 0.000 0.000 0.328 17 G C 0.386 175.369 174.900 0.138 0.000 1.133 17 G CA -0.732 44.451 45.100 0.137 0.000 0.891 17 G HN 0.396 nan 8.290 nan 0.000 0.485 18 F N 1.310 121.280 119.950 0.034 0.000 2.225 18 F HA -0.162 4.365 4.527 0.000 0.000 0.302 18 F C 2.479 178.288 175.800 0.016 0.000 1.068 18 F CA 1.685 59.699 58.000 0.023 0.000 1.327 18 F CB 0.251 39.263 39.000 0.020 0.000 1.043 18 F HN 0.421 nan 8.300 nan 0.000 0.506 19 R N 0.134 120.727 120.500 0.155 0.000 2.056 19 R HA -0.009 4.331 4.340 0.000 0.000 0.227 19 R C 2.402 178.669 176.300 -0.055 0.000 1.149 19 R CA 1.188 57.320 56.100 0.054 0.000 0.937 19 R CB -1.055 29.308 30.300 0.106 0.000 0.835 19 R HN 0.327 nan 8.270 nan 0.000 0.430 20 A N 0.710 123.516 122.820 -0.023 0.000 2.178 20 A HA -0.155 4.165 4.320 0.000 0.000 0.218 20 A C 2.029 179.565 177.584 -0.080 0.000 1.157 20 A CA 1.144 53.153 52.037 -0.047 0.000 0.689 20 A CB -0.335 18.643 19.000 -0.038 0.000 0.787 20 A HN 0.192 nan 8.150 nan 0.000 0.465 21 R N -0.874 119.558 120.500 -0.113 0.000 2.075 21 R HA 0.154 4.494 4.340 0.000 0.000 0.226 21 R C 1.448 177.622 176.300 -0.210 0.000 1.114 21 R CA 1.043 57.056 56.100 -0.147 0.000 0.972 21 R CB -0.128 30.074 30.300 -0.163 0.000 0.869 21 R HN 0.392 nan 8.270 nan 0.000 0.437 22 M N 0.051 119.467 119.600 -0.307 0.000 2.652 22 M HA 0.187 4.667 4.480 0.000 0.000 0.226 22 M C 0.706 176.915 176.300 -0.152 0.000 1.244 22 M CA 0.159 55.291 55.300 -0.281 0.000 0.986 22 M CB 0.838 33.192 32.600 -0.410 0.000 1.666 22 M HN 0.253 nan 8.290 nan 0.000 0.460 23 A N 0.098 122.850 122.820 -0.114 0.000 2.140 23 A HA 0.120 4.440 4.320 0.000 0.000 0.209 23 A C 1.129 178.678 177.584 -0.059 0.000 1.181 23 A CA 0.694 52.688 52.037 -0.072 0.000 0.824 23 A CB 0.161 19.126 19.000 -0.059 0.000 0.879 23 A HN 0.444 nan 8.150 nan 0.000 0.480 24 T N -4.136 110.380 114.554 -0.064 0.000 2.916 24 T HA 0.505 4.855 4.350 0.000 0.000 0.292 24 T C 0.514 175.185 174.700 -0.048 0.000 1.055 24 T CA -0.161 61.910 62.100 -0.048 0.000 1.009 24 T CB 2.052 70.895 68.868 -0.042 0.000 1.118 24 T HN 0.012 nan 8.240 nan 0.000 0.497 25 K N 1.637 122.015 120.400 -0.036 0.000 1.987 25 K HA -0.131 4.189 4.320 0.000 0.000 0.216 25 K C 1.575 178.156 176.600 -0.033 0.000 1.051 25 K CA 2.386 58.654 56.287 -0.032 0.000 0.942 25 K CB -0.999 31.487 32.500 -0.023 0.000 0.722 25 K HN 0.709 nan 8.250 nan 0.000 0.444 26 N N -0.486 118.197 118.700 -0.028 0.000 2.635 26 N HA -0.008 4.732 4.740 0.000 0.000 0.191 26 N C 1.201 176.693 175.510 -0.030 0.000 1.155 26 N CA 0.763 53.799 53.050 -0.024 0.000 0.927 26 N CB 0.061 38.537 38.487 -0.018 0.000 0.976 26 N HN 0.447 nan 8.380 nan 0.000 0.448 27 G N 0.424 109.198 108.800 -0.044 0.000 2.524 27 G HA2 -0.091 3.869 3.960 0.000 0.000 0.210 27 G HA3 -0.091 3.869 3.960 0.000 0.000 0.210 27 G C 1.443 176.298 174.900 -0.075 0.000 1.187 27 G CA -0.175 44.889 45.100 -0.059 0.000 0.825 27 G HN 0.140 nan 8.290 nan 0.000 0.558 28 R N 0.273 120.723 120.500 -0.084 0.000 2.293 28 R HA 0.021 4.361 4.340 0.000 0.000 0.219 28 R C 2.599 178.869 176.300 -0.050 0.000 1.091 28 R CA 0.846 56.893 56.100 -0.089 0.000 1.004 28 R CB -0.016 30.236 30.300 -0.080 0.000 0.865 28 R HN 0.452 nan 8.270 nan 0.000 0.469 29 Q N -0.670 119.107 119.800 -0.037 0.000 2.204 29 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 29 Q C 2.040 178.032 176.000 -0.014 0.000 0.946 29 Q CA 0.822 56.612 55.803 -0.020 0.000 0.859 29 Q CB 0.297 29.025 28.738 -0.017 0.000 0.946 29 Q HN 0.165 nan 8.270 nan 0.000 0.474 30 V N 1.413 121.316 119.914 -0.018 0.000 2.469 30 V HA -0.256 3.864 4.120 0.000 0.000 0.251 30 V C 2.116 178.210 176.094 0.001 0.000 1.064 30 V CA 1.528 63.824 62.300 -0.007 0.000 1.066 30 V CB -0.365 31.453 31.823 -0.007 0.000 0.667 30 V HN 0.282 nan 8.190 nan 0.000 0.461 31 L N -0.244 120.973 121.223 -0.011 0.000 2.034 31 L HA -0.021 4.319 4.340 0.000 0.000 0.203 31 L C 2.653 179.537 176.870 0.024 0.000 1.074 31 L CA 1.492 56.339 54.840 0.013 0.000 0.748 31 L CB -0.780 41.270 42.059 -0.014 0.000 0.905 31 L HN 0.287 nan 8.230 nan 0.000 0.439 32 A N -0.336 122.490 122.820 0.010 0.000 2.131 32 A HA -0.252 4.068 4.320 0.000 0.000 0.220 32 A C 2.258 179.850 177.584 0.014 0.000 1.158 32 A CA 1.699 53.745 52.037 0.015 0.000 0.665 32 A CB -0.547 18.456 19.000 0.006 0.000 0.795 32 A HN 0.285 nan 8.150 nan 0.000 0.460 33 R N -0.174 120.333 120.500 0.011 0.000 2.057 33 R HA -0.004 4.336 4.340 0.000 0.000 0.229 33 R C 2.250 178.559 176.300 0.015 0.000 1.136 33 R CA 1.734 57.840 56.100 0.010 0.000 0.952 33 R CB -0.254 30.050 30.300 0.007 0.000 0.848 33 R HN 0.551 nan 8.270 nan 0.000 0.430 34 R N -0.837 119.675 120.500 0.021 0.000 2.153 34 R HA 0.056 4.396 4.340 0.000 0.000 0.218 34 R C 2.312 178.628 176.300 0.027 0.000 1.072 34 R CA 0.945 57.059 56.100 0.024 0.000 0.990 34 R CB -0.181 30.138 30.300 0.032 0.000 0.889 34 R HN 0.081 nan 8.270 nan 0.000 0.452 35 R N 0.793 121.313 120.500 0.032 0.000 2.096 35 R HA -0.094 4.246 4.340 0.000 0.000 0.235 35 R C 2.183 178.498 176.300 0.024 0.000 1.127 35 R CA 1.579 57.700 56.100 0.034 0.000 0.968 35 R CB -0.180 30.144 30.300 0.041 0.000 0.861 35 R HN 0.248 nan 8.270 nan 0.000 0.440 36 A N 0.680 123.511 122.820 0.019 0.000 1.840 36 A HA -0.162 4.158 4.320 0.000 0.000 0.214 36 A C 1.916 179.508 177.584 0.012 0.000 1.198 36 A CA 1.346 53.391 52.037 0.014 0.000 0.608 36 A CB -0.443 18.564 19.000 0.011 0.000 0.839 36 A HN 0.249 nan 8.150 nan 0.000 0.443 37 K N -0.703 119.704 120.400 0.012 0.000 2.442 37 K HA -0.071 4.249 4.320 0.000 0.000 0.200 37 K C 0.938 177.544 176.600 0.010 0.000 1.045 37 K CA 0.856 57.148 56.287 0.010 0.000 0.937 37 K CB -0.584 31.922 32.500 0.009 0.000 0.757 37 K HN 0.844 nan 8.250 nan 0.000 0.474 38 G N 1.449 110.257 108.800 0.013 0.000 2.221 38 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 38 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 38 G C -0.214 174.694 174.900 0.013 0.000 1.041 38 G CA 0.465 45.573 45.100 0.013 0.000 0.807 38 G HN 0.334 nan 8.290 nan 0.000 0.502 39 R N -0.199 120.310 120.500 0.016 0.000 2.638 39 R HA 0.454 4.794 4.340 0.000 0.000 0.268 39 R C 1.834 178.143 176.300 0.015 0.000 1.006 39 R CA 1.189 57.299 56.100 0.016 0.000 1.088 39 R CB 0.222 30.535 30.300 0.021 0.000 0.950 39 R HN 0.635 nan 8.270 nan 0.000 0.419 40 A N 4.559 127.385 122.820 0.011 0.000 1.821 40 A HA -0.036 4.284 4.320 0.000 0.000 0.215 40 A C 0.311 177.901 177.584 0.011 0.000 1.214 40 A CA 1.145 53.187 52.037 0.008 0.000 0.608 40 A CB -0.178 18.824 19.000 0.004 0.000 0.862 40 A HN 0.618 nan 8.150 nan 0.000 0.448 41 R N 0.504 121.011 120.500 0.013 0.000 2.196 41 R HA 0.317 4.657 4.340 0.000 0.000 0.340 41 R C 0.691 177.011 176.300 0.034 0.000 1.043 41 R CA -0.575 55.535 56.100 0.017 0.000 0.883 41 R CB 0.871 31.179 30.300 0.014 0.000 1.078 41 R HN 0.337 nan 8.270 nan 0.000 0.462 42 L N 1.513 122.766 121.223 0.050 0.000 1.970 42 L HA -0.115 4.225 4.340 0.000 0.000 0.212 42 L C 0.600 177.531 176.870 0.101 0.000 1.071 42 L CA 2.089 56.981 54.840 0.087 0.000 0.751 42 L CB -0.459 41.684 42.059 0.140 0.000 0.889 42 L HN 0.732 nan 8.230 nan 0.000 0.432 43 T N -4.063 110.560 114.554 0.115 0.000 4.111 43 T HA 0.314 4.664 4.350 0.000 0.000 0.346 43 T C -0.249 174.517 174.700 0.110 0.000 0.893 43 T CA -0.770 61.401 62.100 0.119 0.000 1.011 43 T CB 1.051 70.014 68.868 0.159 0.000 1.094 43 T HN -0.164 nan 8.240 nan 0.000 0.467 44 V N 2.761 122.719 119.914 0.074 0.000 5.844 44 V HA -0.294 3.826 4.120 0.000 0.000 0.140 44 V C 2.157 178.289 176.094 0.063 0.000 0.731 44 V CA 1.301 63.639 62.300 0.064 0.000 0.497 44 V CB -2.582 29.289 31.823 0.079 0.000 0.326 44 V HN 1.208 nan 8.190 nan 0.000 0.368 45 S N 1.035 116.758 115.700 0.037 0.000 2.363 45 S HA -0.101 4.369 4.470 0.000 0.000 0.218 45 S C 0.828 175.435 174.600 0.011 0.000 1.035 45 S CA 1.390 59.596 58.200 0.011 0.000 1.043 45 S CB 0.160 63.353 63.200 -0.012 0.000 0.986 45 S HN 0.686 nan 8.310 nan 0.000 0.423 46 K N 0.000 120.407 120.400 0.011 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.294 56.287 0.012 0.000 0.838 46 K CB 0.000 32.501 32.500 0.002 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543