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 1mtx_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIINVKcTSP KQcLPPcKAQ FGQSAGAKcM NGKcKcYPH 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 T HA 0.000 4.401 4.350 0.085 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.174 62.100 0.124 0.000 1.349 1 T CB 0.000 69.024 68.868 0.260 0.000 0.612 2 I N 0.948 121.461 120.570 -0.095 0.000 2.943 2 I HA -0.115 3.976 4.170 -0.255 -0.074 0.296 2 I C -1.074 175.010 176.117 -0.055 0.000 1.220 2 I CA 0.647 61.862 61.300 -0.141 0.000 1.409 2 I CB -0.210 37.727 38.000 -0.105 0.000 1.374 2 I HN -0.184 7.981 8.210 -0.075 0.000 0.545 3 I N 0.522 121.062 120.570 -0.051 0.000 2.392 3 I HA 0.182 4.349 4.170 -0.005 0.000 0.295 3 I C -0.755 175.349 176.117 -0.021 0.000 0.985 3 I CA -0.583 60.708 61.300 -0.015 0.000 1.221 3 I CB 2.377 40.381 38.000 0.006 0.000 1.366 3 I HN -0.325 7.833 8.210 -0.086 0.000 0.467 4 N N 3.553 122.246 118.700 -0.012 0.000 2.410 4 N HA -0.029 4.703 4.740 -0.013 0.000 0.231 4 N C -0.847 174.659 175.510 -0.008 0.000 1.172 4 N CA -1.109 51.934 53.050 -0.010 0.000 0.849 4 N CB -0.861 37.622 38.487 -0.007 0.000 1.116 4 N HN 0.197 8.573 8.380 -0.008 0.000 0.485 5 V N 0.794 120.704 119.914 -0.007 0.000 3.051 5 V HA -0.043 4.075 4.120 -0.004 0.000 0.306 5 V C 0.073 176.164 176.094 -0.004 0.000 1.083 5 V CA -0.107 62.191 62.300 -0.004 0.000 1.104 5 V CB 1.738 33.560 31.823 -0.001 0.000 1.027 5 V HN -0.632 7.437 8.190 -0.009 0.115 0.483 6 K N 0.540 120.938 120.400 -0.002 0.000 2.098 6 K HA 0.431 4.969 4.320 -0.002 -0.219 0.257 6 K C -0.304 176.296 176.600 -0.001 0.000 0.999 6 K CA -1.281 55.005 56.287 -0.002 0.000 0.924 6 K CB 1.044 33.543 32.500 -0.001 0.000 1.028 6 K HN 0.129 8.377 8.250 -0.002 0.000 0.466 7 c N -1.347 117.252 118.600 -0.000 0.000 3.285 7 c HA 0.428 4.999 4.570 0.001 0.000 0.325 7 c C -0.807 173.284 174.090 0.001 0.000 1.304 7 c CA -1.958 54.371 56.329 0.001 0.000 1.319 7 c CB 3.306 45.816 42.510 -0.000 0.000 1.640 7 c HN 0.005 8.235 8.230 -0.001 0.000 0.477 8 T N -2.405 112.151 114.554 0.002 0.000 2.985 8 T HA 0.109 4.460 4.350 0.002 0.000 0.254 8 T C -0.695 174.007 174.700 0.003 0.000 1.021 8 T CA 0.116 62.217 62.100 0.002 0.000 0.957 8 T CB 0.542 69.411 68.868 0.002 0.000 1.047 8 T HN 0.464 8.705 8.240 0.002 0.000 0.511 9 S N 0.297 115.999 115.700 0.003 0.000 2.560 9 S HA 0.284 4.756 4.470 0.004 0.000 0.283 9 S C -2.420 172.183 174.600 0.005 0.000 1.141 9 S CA -1.893 56.309 58.200 0.004 0.000 0.902 9 S CB 0.794 63.996 63.200 0.004 0.000 1.104 9 S HN -0.947 7.321 8.310 0.003 0.044 0.454 10 P HA -0.077 4.345 4.420 0.004 0.000 0.226 10 P C 0.375 177.679 177.300 0.007 0.000 1.146 10 P CA 1.097 64.201 63.100 0.006 0.000 0.773 10 P CB 0.207 31.912 31.700 0.009 0.000 0.772 11 K N -3.064 117.340 120.400 0.007 0.000 2.057 11 K HA -0.300 4.025 4.320 0.008 0.000 0.206 11 K C 2.558 179.164 176.600 0.009 0.000 1.050 11 K CA 3.262 59.554 56.287 0.008 0.000 0.935 11 K CB -0.435 32.068 32.500 0.006 0.000 0.715 11 K HN 0.175 8.361 8.250 0.006 0.068 0.439 12 Q N -2.814 116.991 119.800 0.008 0.000 2.472 12 Q HA -0.089 4.257 4.340 0.011 0.000 0.208 12 Q C 0.648 176.655 176.000 0.012 0.000 0.958 12 Q CA 1.608 57.416 55.803 0.010 0.000 0.932 12 Q CB -0.066 28.677 28.738 0.007 0.000 1.007 12 Q HN -0.433 7.841 8.270 0.007 0.000 0.508 13 c N -2.607 115.999 118.600 0.011 0.000 2.512 13 c HA 0.040 4.619 4.570 0.014 0.000 0.276 13 c C 1.393 175.497 174.090 0.023 0.000 1.368 13 c CA 0.906 57.243 56.329 0.013 0.000 1.755 13 c CB -0.412 42.099 42.510 0.002 0.000 2.008 13 c HN -0.409 7.604 8.230 0.009 0.223 0.511 14 L N 0.757 121.993 121.223 0.021 0.000 2.027 14 L HA -0.104 4.253 4.340 0.029 0.000 0.206 14 L C -0.908 175.987 176.870 0.043 0.000 1.074 14 L CA 5.659 60.517 54.840 0.029 0.000 0.745 14 L CB -2.442 39.629 42.059 0.020 0.000 0.898 14 L HN -0.647 7.592 8.230 0.016 0.000 0.433 15 P HA -0.043 4.397 4.420 0.035 0.000 0.214 15 P C -0.989 176.337 177.300 0.042 0.000 1.163 15 P CA 3.701 66.822 63.100 0.034 0.000 0.883 15 P CB -2.544 29.170 31.700 0.023 0.000 0.788 16 P HA -0.080 4.358 4.420 0.029 0.000 0.216 16 P C 2.009 179.355 177.300 0.077 0.000 1.153 16 P CA 2.147 65.272 63.100 0.041 0.000 0.848 16 P CB -0.475 31.244 31.700 0.031 0.000 0.787 17 c N -2.142 116.523 118.600 0.108 0.000 2.539 17 c HA -0.071 4.681 4.570 0.304 0.000 0.271 17 c C 1.148 175.401 174.090 0.273 0.000 1.412 17 c CA 1.135 57.598 56.329 0.223 0.000 1.729 17 c CB -2.158 40.439 42.510 0.144 0.000 1.739 17 c HN -0.172 8.104 8.230 0.077 0.000 0.570 18 K N -0.412 120.081 120.400 0.155 0.000 2.353 18 K HA 0.192 4.806 4.320 0.184 -0.184 0.195 18 K C -0.324 176.341 176.600 0.110 0.000 1.031 18 K CA 1.240 57.611 56.287 0.139 0.000 1.079 18 K CB 0.181 32.729 32.500 0.080 0.000 0.857 18 K HN 0.013 8.102 8.250 0.107 0.225 0.535 19 A N -2.209 120.657 122.820 0.077 0.000 2.220 19 A HA 0.055 4.392 4.320 0.029 0.000 0.211 19 A C 1.215 178.787 177.584 -0.019 0.000 1.176 19 A CA 1.607 53.660 52.037 0.027 0.000 0.834 19 A CB -0.255 18.751 19.000 0.010 0.000 0.868 19 A HN -0.504 7.534 8.150 0.083 0.162 0.488 20 Q N -1.602 118.170 119.800 -0.047 0.000 2.263 20 Q HA -0.131 4.071 4.340 -0.230 0.000 0.196 20 Q C 1.249 177.037 176.000 -0.352 0.000 0.965 20 Q CA 1.870 57.500 55.803 -0.288 0.000 0.851 20 Q CB 0.849 29.260 28.738 -0.545 0.000 0.948 20 Q HN -0.087 8.168 8.270 0.053 0.047 0.516 21 F N -2.821 117.136 119.950 0.010 0.000 2.148 21 F HA 0.016 4.553 4.527 0.016 0.000 0.285 21 F C 0.726 176.538 175.800 0.019 0.000 1.092 21 F CA 0.901 58.911 58.000 0.018 0.000 1.218 21 F CB 0.906 39.924 39.000 0.030 0.000 1.059 21 F HN -0.493 7.950 8.300 0.238 0.000 0.490 22 G N -4.166 104.796 108.800 0.271 0.000 2.336 22 G HA2 -0.103 3.918 3.960 0.102 0.000 0.286 22 G HA3 -0.103 3.933 3.960 0.127 0.000 0.286 22 G C -2.448 172.525 174.900 0.121 0.000 1.269 22 G CA -0.030 45.156 45.100 0.143 0.000 0.873 22 G HN -0.915 7.597 8.290 0.371 0.000 0.494 23 Q N -0.585 119.264 119.800 0.081 0.000 2.415 23 Q HA -0.044 4.333 4.340 0.062 0.000 0.206 23 Q C -0.198 175.835 176.000 0.054 0.000 0.946 23 Q CA 1.407 57.247 55.803 0.061 0.000 0.951 23 Q CB 0.050 28.814 28.738 0.043 0.000 1.026 23 Q HN 0.375 8.688 8.270 0.071 0.000 0.510 24 S N -4.324 111.415 115.700 0.065 0.000 2.505 24 S HA 0.036 4.528 4.470 0.037 0.000 0.216 24 S C -0.256 174.357 174.600 0.022 0.000 1.018 24 S CA -0.888 57.341 58.200 0.048 0.000 0.911 24 S CB 0.623 63.861 63.200 0.063 0.000 0.818 24 S HN -0.372 7.894 8.310 0.088 0.097 0.497 25 A N 4.132 126.962 122.820 0.017 0.000 2.540 25 A HA -0.194 3.973 4.320 -0.255 0.000 0.264 25 A C -0.004 177.517 177.584 -0.105 0.000 1.080 25 A CA 0.672 52.623 52.037 -0.143 0.000 0.776 25 A CB 0.039 18.967 19.000 -0.120 0.000 1.011 25 A HN -0.880 7.319 8.150 0.082 0.000 0.514 26 G N 1.636 110.372 108.800 -0.106 0.000 2.320 26 G HA2 0.156 4.100 3.960 -0.027 0.000 0.300 26 G HA3 0.156 4.097 3.960 -0.032 0.000 0.300 26 G C -2.434 172.460 174.900 -0.010 0.000 1.126 26 G CA -0.473 44.604 45.100 -0.039 0.000 0.896 26 G HN -0.280 7.935 8.290 -0.126 0.000 0.436 27 A N 4.444 127.258 122.820 -0.010 0.000 2.479 27 A HA 1.084 5.494 4.320 -0.056 -0.124 0.296 27 A C -1.792 175.798 177.584 0.011 0.000 1.121 27 A CA -1.291 50.728 52.037 -0.030 0.000 0.743 27 A CB 3.300 22.264 19.000 -0.060 0.000 1.323 27 A HN 0.029 8.175 8.150 -0.007 0.000 0.415 28 K N -2.391 118.010 120.400 0.002 0.000 2.318 28 K HA 0.385 4.714 4.320 0.016 0.000 0.265 28 K C -2.787 173.813 176.600 0.000 0.000 1.055 28 K CA -1.503 54.796 56.287 0.020 0.000 0.896 28 K CB 4.704 37.241 32.500 0.060 0.000 1.479 28 K HN 0.109 8.329 8.250 -0.049 0.000 0.449 29 c N -0.602 118.003 118.600 0.008 0.000 2.716 29 c HA 0.655 5.419 4.570 -0.006 -0.197 0.366 29 c C -0.835 173.260 174.090 0.007 0.000 1.073 29 c CA -1.386 54.943 56.329 0.001 0.000 1.260 29 c CB 1.394 43.903 42.510 -0.001 0.000 1.755 29 c HN 0.235 8.474 8.230 0.014 0.000 0.475 30 M N 7.005 126.610 119.600 0.008 0.000 2.319 30 M HA -0.016 4.471 4.480 0.011 0.000 0.343 30 M C 0.246 176.549 176.300 0.006 0.000 1.364 30 M CA -1.266 54.040 55.300 0.010 0.000 1.292 30 M CB -0.953 31.654 32.600 0.012 0.000 1.432 30 M HN 0.184 8.476 8.290 0.004 0.000 0.448 31 N N 4.319 123.022 118.700 0.005 0.000 3.024 31 N HA -0.503 4.239 4.740 0.003 0.000 0.296 31 N C -0.586 174.925 175.510 0.002 0.000 1.053 31 N CA 1.263 54.315 53.050 0.003 0.000 0.866 31 N CB -1.232 37.257 38.487 0.003 0.000 0.929 31 N HN 0.612 8.995 8.380 0.006 0.000 0.619 32 G N -3.087 105.714 108.800 0.001 0.000 3.989 32 G HA2 -0.056 3.905 3.960 0.000 0.000 0.183 32 G HA3 -0.056 3.909 3.960 0.001 -0.005 0.183 32 G C -2.289 172.610 174.900 -0.002 0.000 0.892 32 G CA 0.756 45.856 45.100 0.000 0.000 0.914 32 G HN -0.267 8.029 8.290 0.001 -0.006 0.347 33 K N -0.935 119.463 120.400 -0.004 0.000 2.555 33 K HA 0.951 5.459 4.320 -0.006 -0.192 0.279 33 K C -1.639 174.952 176.600 -0.014 0.000 0.986 33 K CA -1.685 54.597 56.287 -0.008 0.000 0.880 33 K CB 4.303 36.797 32.500 -0.010 0.000 1.474 33 K HN -0.729 7.520 8.250 -0.002 0.000 0.433 34 c N -1.081 117.508 118.600 -0.019 0.000 2.411 34 c HA 0.778 5.513 4.570 -0.024 -0.179 0.358 34 c C -0.013 174.037 174.090 -0.067 0.000 1.349 34 c CA -1.173 55.138 56.329 -0.030 0.000 2.326 34 c CB 1.282 43.781 42.510 -0.018 0.000 2.166 34 c HN 0.116 8.337 8.230 -0.015 0.000 0.609 35 K N -0.487 119.844 120.400 -0.114 0.000 2.588 35 K HA 0.225 4.404 4.320 -0.235 0.000 0.250 35 K C -2.313 174.056 176.600 -0.384 0.000 0.972 35 K CA -0.462 55.665 56.287 -0.266 0.000 0.821 35 K CB 3.340 35.662 32.500 -0.297 0.000 1.249 35 K HN 0.292 8.489 8.250 -0.088 0.000 0.442 36 c N 5.836 124.197 118.600 -0.398 0.000 2.295 36 c HA 0.255 4.627 4.570 -0.329 0.000 0.331 36 c C -0.462 173.262 174.090 -0.611 0.000 1.280 36 c CA -0.742 55.358 56.329 -0.383 0.000 1.746 36 c CB -0.033 42.460 42.510 -0.029 0.000 2.328 36 c HN 0.371 8.411 8.230 -0.316 0.000 0.521 37 Y N 4.273 124.385 120.300 -0.312 0.000 2.575 37 Y HA 0.316 4.768 4.550 -0.163 0.000 0.326 37 Y C -2.280 173.412 175.900 -0.347 0.000 0.979 37 Y CA -3.221 54.731 58.100 -0.247 0.000 1.286 37 Y CB 0.665 39.018 38.460 -0.177 0.000 1.093 37 Y HN 0.519 8.603 8.280 -0.327 0.000 0.501 38 P HA 0.079 4.208 4.420 -0.485 0.000 0.268 38 P C -1.522 175.846 177.300 0.113 0.000 1.204 38 P CA 0.128 63.112 63.100 -0.195 0.000 0.768 38 P CB 0.495 32.219 31.700 0.039 0.000 0.842 39 H N 0.000 119.033 119.070 -0.061 0.000 2.539 39 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 39 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 39 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 39 H HN 0.000 8.320 8.280 0.067 0.000 0.496