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 1qfq_1_B DATA FIRST_RESID 2 DATA SEQUENCE DAQTRRRERR AEKQAQWKAA NPLLVGVSAK PVNRP 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 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 2 D C 0.000 176.295 176.300 -0.008 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 A N -0.622 122.193 122.820 -0.009 0.000 2.127 3 A HA 0.071 4.387 4.320 -0.008 0.000 0.204 3 A C 1.259 178.837 177.584 -0.011 0.000 1.243 3 A CA 0.826 52.858 52.037 -0.009 0.000 0.887 3 A CB 1.208 20.203 19.000 -0.008 0.000 0.933 3 A HN 0.030 8.174 8.150 -0.009 0.000 0.479 4 Q N -0.348 119.445 119.800 -0.013 0.000 1.994 4 Q HA -0.162 4.168 4.340 -0.016 0.000 0.198 4 Q C 1.400 177.389 176.000 -0.019 0.000 0.976 4 Q CA 3.424 59.217 55.803 -0.017 0.000 0.828 4 Q CB -0.621 28.106 28.738 -0.019 0.000 0.894 4 Q HN 0.498 8.760 8.270 -0.012 0.000 0.432 5 T N 1.140 115.683 114.554 -0.018 0.000 2.721 5 T HA -0.338 3.997 4.350 -0.024 0.000 0.268 5 T C 2.313 177.003 174.700 -0.017 0.000 1.038 5 T CA 3.923 66.011 62.100 -0.019 0.000 1.145 5 T CB -0.649 68.209 68.868 -0.017 0.000 0.858 5 T HN 0.085 8.315 8.240 -0.017 0.000 0.459 6 R N 0.131 120.623 120.500 -0.013 0.000 2.062 6 R HA -0.199 4.135 4.340 -0.010 0.000 0.229 6 R C 2.108 178.401 176.300 -0.011 0.000 1.128 6 R CA 3.078 59.172 56.100 -0.011 0.000 0.960 6 R CB -0.208 30.087 30.300 -0.009 0.000 0.855 6 R HN -0.074 8.088 8.270 -0.013 0.100 0.432 7 R N -0.387 120.106 120.500 -0.012 0.000 2.127 7 R HA -0.351 3.983 4.340 -0.009 0.000 0.238 7 R C 2.287 178.578 176.300 -0.016 0.000 1.134 7 R CA 3.002 59.094 56.100 -0.012 0.000 0.975 7 R CB -0.195 30.097 30.300 -0.014 0.000 0.865 7 R HN 0.260 8.315 8.270 -0.013 0.207 0.447 8 R N -1.762 118.725 120.500 -0.021 0.000 2.105 8 R HA -0.268 4.052 4.340 -0.034 0.000 0.239 8 R C 3.230 179.519 176.300 -0.020 0.000 1.135 8 R CA 2.947 59.030 56.100 -0.028 0.000 0.967 8 R CB -0.662 29.618 30.300 -0.033 0.000 0.861 8 R HN 0.594 8.633 8.270 -0.021 0.218 0.442 9 E N -1.348 118.844 120.200 -0.014 0.000 2.153 9 E HA -0.254 4.092 4.350 -0.007 0.000 0.194 9 E C 2.483 179.080 176.600 -0.004 0.000 0.988 9 E CA 2.961 59.356 56.400 -0.008 0.000 0.811 9 E CB -0.511 29.185 29.700 -0.006 0.000 0.746 9 E HN -0.215 8.022 8.360 -0.014 0.114 0.466 10 R N -1.822 118.675 120.500 -0.005 0.000 2.236 10 R HA -0.152 4.188 4.340 0.001 0.000 0.208 10 R C 1.924 178.224 176.300 -0.000 0.000 1.036 10 R CA 2.109 58.208 56.100 -0.002 0.000 1.001 10 R CB 0.010 30.308 30.300 -0.003 0.000 0.896 10 R HN -0.412 7.703 8.270 -0.008 0.151 0.464 11 R N -1.416 119.081 120.500 -0.006 0.000 2.310 11 R HA 0.023 4.363 4.340 0.000 0.000 0.202 11 R C 0.518 176.821 176.300 0.005 0.000 0.933 11 R CA -1.046 55.051 56.100 -0.006 0.000 1.054 11 R CB -0.807 29.478 30.300 -0.025 0.000 0.985 11 R HN 0.040 8.150 8.270 -0.011 0.153 0.489 12 A N 0.391 123.216 122.820 0.007 0.000 2.032 12 A HA -0.269 4.063 4.320 0.020 0.000 0.221 12 A C 1.902 179.507 177.584 0.035 0.000 1.165 12 A CA 3.436 55.485 52.037 0.020 0.000 0.645 12 A CB -0.815 18.195 19.000 0.016 0.000 0.807 12 A HN -0.225 7.741 8.150 0.003 0.186 0.453 13 E N -3.912 116.307 120.200 0.030 0.000 2.158 13 E HA -0.230 4.144 4.350 0.040 0.000 0.191 13 E C 2.077 178.710 176.600 0.056 0.000 0.982 13 E CA 2.755 59.178 56.400 0.038 0.000 0.823 13 E CB -0.194 29.522 29.700 0.027 0.000 0.766 13 E HN -0.211 8.127 8.360 0.021 0.035 0.468 14 K N -0.468 119.963 120.400 0.051 0.000 2.167 14 K HA -0.125 4.247 4.320 0.086 0.000 0.203 14 K C 2.612 179.288 176.600 0.126 0.000 1.052 14 K CA 2.109 58.440 56.287 0.074 0.000 0.956 14 K CB -0.058 32.462 32.500 0.035 0.000 0.735 14 K HN -0.064 8.072 8.250 0.033 0.134 0.451 15 Q N 0.164 120.016 119.800 0.086 0.000 2.049 15 Q HA -0.215 4.188 4.340 0.105 0.000 0.198 15 Q C 2.233 178.367 176.000 0.224 0.000 0.971 15 Q CA 3.408 59.284 55.803 0.121 0.000 0.833 15 Q CB 0.097 28.854 28.738 0.033 0.000 0.896 15 Q HN 0.811 8.908 8.270 0.049 0.202 0.434 16 A N -1.467 121.436 122.820 0.138 0.000 2.015 16 A HA -0.211 4.187 4.320 0.131 0.000 0.219 16 A C 2.562 180.216 177.584 0.116 0.000 1.163 16 A CA 3.110 55.219 52.037 0.119 0.000 0.646 16 A CB -0.832 18.210 19.000 0.071 0.000 0.806 16 A HN 0.643 8.712 8.150 0.096 0.138 0.448 17 Q N -1.824 118.052 119.800 0.127 0.000 2.137 17 Q HA -0.169 4.205 4.340 0.056 0.000 0.198 17 Q C 2.078 178.152 176.000 0.123 0.000 0.960 17 Q CA 2.498 58.360 55.803 0.098 0.000 0.847 17 Q CB 0.089 28.881 28.738 0.090 0.000 0.915 17 Q HN -0.455 7.775 8.270 0.134 0.120 0.448 18 W N 1.206 122.506 121.300 -0.000 0.000 2.441 18 W HA -0.294 4.366 4.660 -0.000 0.000 0.302 18 W C 2.133 178.652 176.519 -0.000 0.000 1.191 18 W CA 3.178 60.523 57.345 -0.000 0.000 1.327 18 W CB 0.433 29.892 29.460 -0.000 0.000 1.128 18 W HN 0.067 8.270 8.180 0.360 0.192 0.522 19 K N -1.419 119.247 120.400 0.444 0.000 2.103 19 K HA -0.369 3.936 4.320 -0.025 0.000 0.207 19 K C 2.586 179.125 176.600 -0.103 0.000 1.048 19 K CA 3.191 59.589 56.287 0.183 0.000 0.930 19 K CB -0.237 32.468 32.500 0.341 0.000 0.716 19 K HN 0.839 9.326 8.250 0.621 0.136 0.444 20 A N -1.139 121.653 122.820 -0.046 0.000 2.019 20 A HA -0.105 4.184 4.320 -0.051 0.000 0.219 20 A C 0.388 177.879 177.584 -0.154 0.000 1.164 20 A CA 2.441 54.434 52.037 -0.072 0.000 0.644 20 A CB -0.393 18.590 19.000 -0.028 0.000 0.805 20 A HN -0.289 7.765 8.150 0.036 0.117 0.449 21 A N -4.087 118.578 122.820 -0.259 0.000 2.637 21 A HA 0.178 4.368 4.320 -0.215 0.000 0.293 21 A C -1.395 175.880 177.584 -0.515 0.000 1.216 21 A CA -0.069 51.790 52.037 -0.298 0.000 0.956 21 A CB 0.622 19.489 19.000 -0.223 0.000 1.174 21 A HN -0.379 7.448 8.150 -0.284 0.153 0.525 22 N N -1.922 116.359 118.700 -0.699 0.000 2.604 22 N HA 0.217 4.586 4.740 -0.618 0.000 0.284 22 N C -2.286 172.868 175.510 -0.593 0.000 1.716 22 N CA -0.909 51.572 53.050 -0.947 0.000 0.859 22 N CB 0.811 37.831 38.487 -2.445 0.000 1.403 22 N HN -0.473 7.396 8.380 -0.551 0.180 0.501 23 P HA -0.106 4.264 4.420 -0.083 0.000 0.222 23 P C 1.179 178.434 177.300 -0.074 0.000 1.153 23 P CA 2.010 65.033 63.100 -0.129 0.000 0.798 23 P CB 0.236 31.880 31.700 -0.094 0.000 0.796 24 L N -5.360 115.803 121.223 -0.100 0.000 2.079 24 L HA -0.159 4.166 4.340 -0.026 0.000 0.210 24 L C -0.193 176.685 176.870 0.014 0.000 1.081 24 L CA 2.309 57.124 54.840 -0.041 0.000 0.752 24 L CB -0.880 41.145 42.059 -0.058 0.000 0.896 24 L HN -0.381 7.725 8.230 -0.158 0.030 0.433 25 L N -2.240 119.007 121.223 0.039 0.000 2.978 25 L HA 0.200 4.630 4.340 0.150 0.000 0.239 25 L C -0.905 176.134 176.870 0.282 0.000 1.293 25 L CA -0.546 54.415 54.840 0.202 0.000 1.085 25 L CB -0.038 42.257 42.059 0.393 0.000 1.432 25 L HN -0.786 7.274 8.230 -0.066 0.130 0.512 26 V N 0.953 120.956 119.914 0.148 0.000 2.559 26 V HA 0.099 4.333 4.120 0.190 0.000 0.289 26 V C -1.236 174.904 176.094 0.077 0.000 1.036 26 V CA -1.090 61.300 62.300 0.150 0.000 0.887 26 V CB 3.114 35.024 31.823 0.145 0.000 1.022 26 V HN -0.326 7.726 8.190 0.077 0.184 0.442 27 G N 6.650 115.491 108.800 0.069 0.000 2.329 27 G HA2 -0.328 3.656 3.960 0.039 0.000 0.204 27 G HA3 -0.328 3.655 3.960 0.039 0.000 0.204 27 G C -0.610 174.309 174.900 0.031 0.000 0.435 27 G CA 0.067 45.193 45.100 0.043 0.000 0.977 27 G HN -0.044 8.295 8.290 0.081 0.000 0.366 28 V N 2.446 122.377 119.914 0.028 0.000 2.953 28 V HA -0.298 3.833 4.120 0.019 0.000 0.304 28 V C 0.540 176.641 176.094 0.012 0.000 1.138 28 V CA 0.763 63.075 62.300 0.019 0.000 1.266 28 V CB 0.585 32.419 31.823 0.018 0.000 0.923 28 V HN -0.062 8.146 8.190 0.031 0.000 0.505 29 S N 2.144 117.848 115.700 0.007 0.000 3.783 29 S HA -0.316 4.154 4.470 0.000 0.000 0.360 29 S C -1.783 172.819 174.600 0.003 0.000 1.006 29 S CA 0.310 58.512 58.200 0.003 0.000 1.115 29 S CB -0.667 62.536 63.200 0.005 0.000 0.893 29 S HN 0.570 8.883 8.310 0.006 0.000 0.475 30 A N -1.583 121.238 122.820 0.001 0.000 3.176 30 A HA 0.125 4.446 4.320 0.002 0.000 0.265 30 A C -1.417 176.162 177.584 -0.009 0.000 0.936 30 A CA 0.107 52.145 52.037 0.001 0.000 1.033 30 A CB 0.898 19.904 19.000 0.011 0.000 1.158 30 A HN -0.005 8.144 8.150 -0.000 0.000 0.485 31 K N 1.078 121.470 120.400 -0.014 0.000 2.358 31 K HA 0.292 4.593 4.320 -0.032 0.000 0.260 31 K C -1.606 174.981 176.600 -0.021 0.000 0.956 31 K CA -3.068 53.204 56.287 -0.025 0.000 0.834 31 K CB 1.094 33.577 32.500 -0.028 0.000 1.102 31 K HN -0.256 7.988 8.250 -0.011 0.000 0.431 32 P HA 0.220 4.631 4.420 -0.014 0.000 0.274 32 P C -1.529 175.759 177.300 -0.020 0.000 1.256 32 P CA -0.349 62.740 63.100 -0.018 0.000 0.795 32 P CB 0.652 32.340 31.700 -0.019 0.000 1.038 33 V N -3.233 116.671 119.914 -0.016 0.000 3.084 33 V HA 0.529 4.637 4.120 -0.019 0.000 0.311 33 V C -1.435 174.651 176.094 -0.014 0.000 1.311 33 V CA -1.609 60.681 62.300 -0.016 0.000 1.062 33 V CB 2.302 34.117 31.823 -0.013 0.000 1.113 33 V HN 0.100 8.282 8.190 -0.013 0.000 0.468 34 N N 0.284 118.976 118.700 -0.013 0.000 2.687 34 N HA 0.260 4.994 4.740 -0.010 0.000 0.275 34 N C -1.853 173.651 175.510 -0.009 0.000 1.789 34 N CA -0.115 52.928 53.050 -0.011 0.000 0.806 34 N CB 0.842 39.322 38.487 -0.012 0.000 1.256 34 N HN 0.551 8.924 8.380 -0.013 0.000 0.500 35 R N -1.326 119.170 120.500 -0.008 0.000 2.837 35 R HA 0.332 4.668 4.340 -0.007 0.000 0.245 35 R C -2.511 173.786 176.300 -0.006 0.000 1.712 35 R CA -1.080 55.016 56.100 -0.007 0.000 1.539 35 R CB 0.051 30.347 30.300 -0.007 0.000 1.490 35 R HN -0.122 8.143 8.270 -0.008 0.000 0.667 36 P HA 0.000 4.417 4.420 -0.004 0.000 0.000 36 P CA 0.000 63.097 63.100 -0.004 0.000 0.000 36 P CB 0.000 31.698 31.700 -0.004 0.000 0.000