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 1oqx_1_C DATA FIRST_RESID 6 DATA SEQUENCE FNMQcQRRFY EALHDPNLNE EQRNAKIKSI RDDc 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.807 175.800 0.012 0.000 0.967 6 F CA 0.000 58.005 58.000 0.009 0.000 1.383 6 F CB 0.000 39.008 39.000 0.013 0.000 1.145 7 N N 2.729 121.596 118.700 0.279 0.000 2.671 7 N HA 0.083 4.818 4.740 -0.007 0.000 0.274 7 N C 1.256 176.930 175.510 0.273 0.000 1.188 7 N CA 0.140 53.291 53.050 0.169 0.000 1.065 7 N CB 0.390 38.958 38.487 0.135 0.000 1.415 7 N HN 0.869 nan 8.380 nan 0.000 0.511 8 M N 1.911 121.594 119.600 0.138 0.000 2.255 8 M HA -0.333 4.143 4.480 -0.007 0.000 0.259 8 M C 0.761 177.177 176.300 0.193 0.000 1.071 8 M CA 1.809 57.242 55.300 0.221 0.000 1.074 8 M CB -0.230 32.371 32.600 0.002 0.000 1.384 8 M HN 0.434 nan 8.290 nan 0.000 0.415 9 Q N 0.438 120.313 119.800 0.125 0.000 2.079 9 Q HA -0.105 4.231 4.340 -0.007 0.000 0.200 9 Q C 2.266 178.348 176.000 0.136 0.000 0.974 9 Q CA 2.077 57.945 55.803 0.109 0.000 0.840 9 Q CB -0.917 27.864 28.738 0.072 0.000 0.898 9 Q HN 0.662 nan 8.270 nan 0.000 0.430 10 c N 0.541 119.229 118.600 0.147 0.000 2.440 10 c HA -0.073 4.492 4.570 -0.007 0.000 0.278 10 c C 2.594 176.810 174.090 0.210 0.000 1.295 10 c CA 0.618 57.035 56.329 0.147 0.000 1.738 10 c CB -0.707 41.868 42.510 0.109 0.000 1.987 10 c HN 0.491 nan 8.230 nan 0.000 0.492 11 Q N 1.098 121.037 119.800 0.232 0.000 2.124 11 Q HA -0.081 4.254 4.340 -0.007 0.000 0.202 11 Q C 2.455 178.617 176.000 0.271 0.000 0.977 11 Q CA 1.590 57.549 55.803 0.260 0.000 0.850 11 Q CB -0.266 28.604 28.738 0.220 0.000 0.901 11 Q HN 0.587 nan 8.270 nan 0.000 0.429 12 R N -0.530 120.099 120.500 0.215 0.000 2.062 12 R HA 0.041 4.377 4.340 -0.007 0.000 0.229 12 R C 2.237 178.657 176.300 0.200 0.000 1.128 12 R CA 1.049 57.261 56.100 0.188 0.000 0.960 12 R CB -0.288 30.093 30.300 0.135 0.000 0.855 12 R HN 0.241 nan 8.270 nan 0.000 0.432 13 R N 0.175 120.784 120.500 0.182 0.000 2.120 13 R HA -0.115 4.221 4.340 -0.007 0.000 0.234 13 R C 2.177 178.599 176.300 0.202 0.000 1.123 13 R CA 1.130 57.325 56.100 0.158 0.000 0.975 13 R CB -0.429 29.951 30.300 0.134 0.000 0.866 13 R HN 0.163 nan 8.270 nan 0.000 0.446 14 F N 1.054 121.059 119.950 0.091 0.000 2.060 14 F HA -0.242 4.280 4.527 -0.008 0.000 0.295 14 F C 2.227 178.086 175.800 0.098 0.000 1.120 14 F CA 1.002 59.046 58.000 0.073 0.000 1.205 14 F CB -1.134 37.905 39.000 0.066 0.000 0.986 14 F HN -0.085 nan 8.300 nan 0.000 0.470 15 Y N 1.570 121.673 120.300 -0.328 0.000 2.069 15 Y HA -0.281 4.267 4.550 -0.005 0.000 0.278 15 Y C 2.553 178.375 175.900 -0.130 0.000 1.175 15 Y CA 2.509 60.407 58.100 -0.335 0.000 1.134 15 Y CB -0.908 37.495 38.460 -0.096 0.000 0.965 15 Y HN 0.308 nan 8.280 nan 0.000 0.498 16 E N -0.288 119.923 120.200 0.019 0.000 2.035 16 E HA -0.357 3.989 4.350 -0.007 0.000 0.204 16 E C 2.357 178.901 176.600 -0.093 0.000 1.025 16 E CA 1.404 57.795 56.400 -0.015 0.000 0.835 16 E CB -0.521 29.215 29.700 0.060 0.000 0.764 16 E HN 0.583 nan 8.360 nan 0.000 0.457 17 A N 1.169 123.953 122.820 -0.060 0.000 1.873 17 A HA -0.230 4.086 4.320 -0.007 0.000 0.218 17 A C 2.212 179.704 177.584 -0.154 0.000 1.193 17 A CA 1.709 53.712 52.037 -0.057 0.000 0.629 17 A CB -0.887 18.133 19.000 0.033 0.000 0.826 17 A HN 0.306 nan 8.150 nan 0.000 0.447 18 L N -1.109 119.932 121.223 -0.302 0.000 2.129 18 L HA -0.192 4.144 4.340 -0.007 0.000 0.212 18 L C 1.608 178.115 176.870 -0.605 0.000 1.087 18 L CA 2.061 56.611 54.840 -0.484 0.000 0.757 18 L CB -0.438 41.136 42.059 -0.808 0.000 0.896 18 L HN 0.562 nan 8.230 nan 0.000 0.434 19 H N -1.565 117.291 119.070 -0.356 0.000 2.528 19 H HA 0.237 4.789 4.556 -0.007 0.000 0.282 19 H C -0.204 175.005 175.328 -0.198 0.000 1.097 19 H CA -0.313 55.546 56.048 -0.315 0.000 1.121 19 H CB 0.019 29.483 29.762 -0.497 0.000 1.590 19 H HN 0.289 nan 8.280 nan 0.000 0.553 20 D N 3.134 123.486 120.400 -0.080 0.000 2.339 20 D HA 0.018 4.654 4.640 -0.007 0.000 0.256 20 D C -1.411 174.866 176.300 -0.037 0.000 1.214 20 D CA -1.474 52.499 54.000 -0.045 0.000 0.877 20 D CB 1.942 42.719 40.800 -0.040 0.000 1.111 20 D HN 0.154 nan 8.370 nan 0.000 0.478 21 P HA -0.010 nan 4.420 nan 0.000 0.236 21 P C 0.720 178.010 177.300 -0.016 0.000 1.177 21 P CA 0.191 63.280 63.100 -0.018 0.000 0.773 21 P CB 0.632 32.324 31.700 -0.012 0.000 0.878 22 N N 0.128 118.819 118.700 -0.015 0.000 2.250 22 N HA 0.022 4.758 4.740 -0.007 0.000 0.181 22 N C 1.117 176.619 175.510 -0.012 0.000 1.017 22 N CA 0.622 53.665 53.050 -0.011 0.000 0.866 22 N CB -0.285 38.197 38.487 -0.008 0.000 0.985 22 N HN 0.258 nan 8.380 nan 0.000 0.429 23 L N 1.139 122.352 121.223 -0.017 0.000 2.468 23 L HA 0.229 4.565 4.340 -0.007 0.000 0.254 23 L C 0.387 177.246 176.870 -0.018 0.000 1.171 23 L CA -0.967 53.864 54.840 -0.016 0.000 0.809 23 L CB 0.272 42.321 42.059 -0.017 0.000 1.155 23 L HN 0.113 nan 8.230 nan 0.000 0.473 24 N N -1.804 116.887 118.700 -0.015 0.000 2.525 24 N HA 0.166 4.902 4.740 -0.007 0.000 0.288 24 N C 0.321 175.821 175.510 -0.016 0.000 1.242 24 N CA -0.892 52.149 53.050 -0.015 0.000 0.905 24 N CB 0.790 39.270 38.487 -0.010 0.000 1.258 24 N HN 0.690 nan 8.380 nan 0.000 0.551 25 E N -0.054 120.137 120.200 -0.016 0.000 2.068 25 E HA -0.402 3.944 4.350 -0.007 0.000 0.207 25 E C 1.255 177.850 176.600 -0.009 0.000 1.032 25 E CA 2.026 58.417 56.400 -0.015 0.000 0.839 25 E CB -0.115 29.578 29.700 -0.012 0.000 0.758 25 E HN 0.754 nan 8.360 nan 0.000 0.457 26 E N -0.246 119.950 120.200 -0.007 0.000 2.033 26 E HA -0.303 4.043 4.350 -0.007 0.000 0.199 26 E C 2.320 178.919 176.600 -0.002 0.000 1.011 26 E CA 1.970 58.368 56.400 -0.004 0.000 0.815 26 E CB -0.062 29.636 29.700 -0.003 0.000 0.755 26 E HN 0.391 nan 8.360 nan 0.000 0.451 27 Q N 0.066 119.864 119.800 -0.003 0.000 2.061 27 Q HA -0.232 4.104 4.340 -0.007 0.000 0.204 27 Q C 2.397 178.398 176.000 0.001 0.000 0.984 27 Q CA 1.551 57.353 55.803 -0.001 0.000 0.846 27 Q CB -0.292 28.444 28.738 -0.003 0.000 0.902 27 Q HN 0.198 nan 8.270 nan 0.000 0.421 28 R N 0.775 121.272 120.500 -0.005 0.000 2.132 28 R HA -0.217 4.118 4.340 -0.007 0.000 0.233 28 R C 1.887 178.195 176.300 0.013 0.000 1.125 28 R CA 2.038 58.136 56.100 -0.004 0.000 0.914 28 R CB -0.286 30.001 30.300 -0.021 0.000 0.845 28 R HN 0.276 nan 8.270 nan 0.000 0.431 29 N N 0.426 119.132 118.700 0.010 0.000 2.069 29 N HA -0.243 4.492 4.740 -0.007 0.000 0.196 29 N C 1.626 177.145 175.510 0.016 0.000 1.024 29 N CA 1.913 54.972 53.050 0.015 0.000 0.869 29 N CB -0.691 37.799 38.487 0.006 0.000 1.035 29 N HN 0.422 nan 8.380 nan 0.000 0.434 30 A N 0.772 123.598 122.820 0.010 0.000 1.883 30 A HA -0.191 4.124 4.320 -0.007 0.000 0.217 30 A C 2.219 179.813 177.584 0.016 0.000 1.186 30 A CA 1.864 53.907 52.037 0.010 0.000 0.624 30 A CB -0.575 18.429 19.000 0.007 0.000 0.822 30 A HN 0.328 nan 8.150 nan 0.000 0.444 31 K N -0.814 119.600 120.400 0.022 0.000 2.057 31 K HA -0.044 4.272 4.320 -0.007 0.000 0.206 31 K C 1.836 178.467 176.600 0.051 0.000 1.050 31 K CA 1.312 57.618 56.287 0.032 0.000 0.935 31 K CB -0.284 32.234 32.500 0.029 0.000 0.715 31 K HN 0.458 nan 8.250 nan 0.000 0.439 32 I N 1.178 121.789 120.570 0.068 0.000 2.142 32 I HA -0.333 3.833 4.170 -0.007 0.000 0.240 32 I C 2.334 178.471 176.117 0.033 0.000 1.078 32 I CA 1.446 62.809 61.300 0.104 0.000 1.343 32 I CB -0.192 37.894 38.000 0.143 0.000 1.046 32 I HN 0.140 nan 8.210 nan 0.000 0.405 33 K N 0.773 121.180 120.400 0.012 0.000 2.052 33 K HA -0.252 4.063 4.320 -0.007 0.000 0.215 33 K C 2.076 178.672 176.600 -0.007 0.000 1.053 33 K CA 2.478 58.759 56.287 -0.010 0.000 0.934 33 K CB -0.336 32.160 32.500 -0.006 0.000 0.717 33 K HN 0.251 nan 8.250 nan 0.000 0.450 34 S N 0.598 116.303 115.700 0.008 0.000 2.365 34 S HA -0.182 4.283 4.470 -0.007 0.000 0.225 34 S C 1.931 176.539 174.600 0.013 0.000 1.039 34 S CA 1.832 60.038 58.200 0.011 0.000 1.033 34 S CB -0.512 62.699 63.200 0.018 0.000 0.887 34 S HN 0.350 nan 8.310 nan 0.000 0.447 35 I N 1.041 121.626 120.570 0.025 0.000 2.493 35 I HA -0.149 4.016 4.170 -0.007 0.000 0.254 35 I C 2.634 178.749 176.117 -0.004 0.000 1.160 35 I CA 0.961 62.280 61.300 0.031 0.000 1.445 35 I CB -0.281 37.765 38.000 0.076 0.000 1.086 35 I HN 0.161 nan 8.210 nan 0.000 0.433 36 R N 1.266 121.745 120.500 -0.036 0.000 2.061 36 R HA -0.173 4.163 4.340 -0.007 0.000 0.230 36 R C 1.908 178.185 176.300 -0.038 0.000 1.140 36 R CA 2.021 58.080 56.100 -0.068 0.000 0.940 36 R CB -0.126 30.121 30.300 -0.087 0.000 0.839 36 R HN 0.269 nan 8.270 nan 0.000 0.429 37 D N 0.374 120.760 120.400 -0.024 0.000 2.144 37 D HA -0.166 4.470 4.640 -0.007 0.000 0.199 37 D C 1.408 177.705 176.300 -0.005 0.000 0.984 37 D CA 1.022 55.013 54.000 -0.014 0.000 0.834 37 D CB -0.497 40.297 40.800 -0.009 0.000 0.955 37 D HN 0.255 nan 8.370 nan 0.000 0.465 38 D N -0.160 120.241 120.400 0.001 0.000 2.265 38 D HA -0.093 4.542 4.640 -0.007 0.000 0.208 38 D C 0.684 176.991 176.300 0.012 0.000 0.977 38 D CA 0.570 54.576 54.000 0.010 0.000 0.871 38 D CB 0.350 41.161 40.800 0.018 0.000 0.925 38 D HN 0.346 nan 8.370 nan 0.000 0.485 39 c N 0.000 118.604 118.600 0.007 0.000 2.653 39 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 39 c CA 0.000 56.335 56.329 0.011 0.000 1.963 39 c CB 0.000 42.526 42.510 0.028 0.000 2.134 39 c HN 0.000 nan 8.230 nan 0.000 0.568