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 2ay0_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTTMGVMLDD ATRERIKSAA TRIDRTPHWL IKQAIFSYLE QLE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.701 174.700 0.001 0.000 1.109 3 T CA 0.000 62.104 62.100 0.006 0.000 1.349 3 T CB 0.000 68.870 68.868 0.004 0.000 0.612 4 T N -1.119 113.434 114.554 -0.001 0.000 2.843 4 T HA 0.795 5.146 4.350 0.001 0.000 0.302 4 T C -1.071 173.624 174.700 -0.009 0.000 1.232 4 T CA -0.839 61.258 62.100 -0.005 0.000 1.009 4 T CB 2.153 71.018 68.868 -0.005 0.000 1.254 4 T HN 0.508 nan 8.240 nan 0.000 0.504 5 T N 2.054 116.602 114.554 -0.010 0.000 2.792 5 T HA 0.614 4.965 4.350 0.001 0.000 0.280 5 T C -0.643 174.052 174.700 -0.008 0.000 0.990 5 T CA -0.596 61.497 62.100 -0.012 0.000 0.960 5 T CB 1.111 69.971 68.868 -0.013 0.000 0.939 5 T HN 0.720 nan 8.240 nan 0.000 0.439 6 M N 2.304 121.900 119.600 -0.008 0.000 2.508 6 M HA 0.669 5.149 4.480 0.001 0.000 0.327 6 M C 0.343 176.644 176.300 0.000 0.000 1.160 6 M CA -0.538 54.757 55.300 -0.008 0.000 0.980 6 M CB 1.279 33.868 32.600 -0.017 0.000 1.693 6 M HN 0.743 nan 8.290 nan 0.000 0.452 7 G N 1.780 110.580 108.800 -0.000 0.000 2.444 7 G HA2 0.497 4.457 3.960 0.001 0.000 0.268 7 G HA3 0.497 4.457 3.960 0.001 0.000 0.268 7 G C -1.600 173.300 174.900 0.000 0.000 1.203 7 G CA -0.477 44.626 45.100 0.006 0.000 0.835 7 G HN 0.600 nan 8.290 nan 0.000 0.543 8 V N 4.165 124.083 119.914 0.006 0.000 2.483 8 V HA 0.540 4.660 4.120 0.001 0.000 0.297 8 V C -0.061 176.030 176.094 -0.005 0.000 1.027 8 V CA -0.932 61.365 62.300 -0.005 0.000 0.855 8 V CB 1.417 33.236 31.823 -0.006 0.000 0.995 8 V HN 0.754 nan 8.190 nan 0.000 0.424 9 M N 7.643 127.236 119.600 -0.012 0.000 2.120 9 M HA 0.488 4.968 4.480 0.001 0.000 0.354 9 M C -1.052 175.239 176.300 -0.015 0.000 1.287 9 M CA 0.126 55.419 55.300 -0.011 0.000 1.103 9 M CB 0.857 33.450 32.600 -0.012 0.000 1.623 9 M HN 0.433 nan 8.290 nan 0.000 0.471 10 L N 3.316 124.532 121.223 -0.012 0.000 2.385 10 L HA 0.415 4.756 4.340 0.001 0.000 0.273 10 L C -0.406 176.456 176.870 -0.012 0.000 0.990 10 L CA -1.164 53.667 54.840 -0.015 0.000 0.821 10 L CB 1.917 43.967 42.059 -0.016 0.000 1.279 10 L HN 0.643 nan 8.230 nan 0.000 0.412 11 D N 0.192 120.585 120.400 -0.012 0.000 2.371 11 D HA 0.030 4.671 4.640 0.001 0.000 0.242 11 D C 0.351 176.645 176.300 -0.009 0.000 1.218 11 D CA -0.380 53.614 54.000 -0.010 0.000 0.945 11 D CB 0.889 41.684 40.800 -0.009 0.000 1.137 11 D HN 0.372 nan 8.370 nan 0.000 0.464 12 D N 0.311 120.707 120.400 -0.008 0.000 2.144 12 D HA -0.119 4.521 4.640 0.001 0.000 0.199 12 D C 1.973 178.268 176.300 -0.007 0.000 0.984 12 D CA 2.058 56.054 54.000 -0.007 0.000 0.834 12 D CB -0.680 40.116 40.800 -0.006 0.000 0.955 12 D HN 0.566 nan 8.370 nan 0.000 0.465 13 A N 0.453 123.270 122.820 -0.006 0.000 1.883 13 A HA -0.188 4.132 4.320 0.001 0.000 0.217 13 A C 2.371 179.952 177.584 -0.005 0.000 1.186 13 A CA 2.245 54.279 52.037 -0.005 0.000 0.624 13 A CB -0.987 18.010 19.000 -0.004 0.000 0.822 13 A HN 0.239 nan 8.150 nan 0.000 0.444 14 T N -1.011 113.539 114.554 -0.007 0.000 2.777 14 T HA -0.114 4.236 4.350 0.001 0.000 0.266 14 T C 2.079 176.774 174.700 -0.008 0.000 1.040 14 T CA 1.455 63.550 62.100 -0.008 0.000 1.141 14 T CB -0.198 68.662 68.868 -0.012 0.000 0.868 14 T HN 0.520 nan 8.240 nan 0.000 0.444 15 R N 0.894 121.388 120.500 -0.011 0.000 2.096 15 R HA -0.096 4.244 4.340 0.001 0.000 0.235 15 R C 2.351 178.644 176.300 -0.012 0.000 1.127 15 R CA 1.482 57.573 56.100 -0.015 0.000 0.968 15 R CB -0.043 30.246 30.300 -0.018 0.000 0.861 15 R HN 0.513 nan 8.270 nan 0.000 0.440 16 E N -0.426 119.769 120.200 -0.008 0.000 2.051 16 E HA -0.196 4.155 4.350 0.001 0.000 0.192 16 E C 2.159 178.758 176.600 -0.001 0.000 0.991 16 E CA 0.993 57.390 56.400 -0.005 0.000 0.799 16 E CB -0.054 29.643 29.700 -0.004 0.000 0.748 16 E HN 0.254 nan 8.360 nan 0.000 0.449 17 R N 0.520 121.021 120.500 0.002 0.000 2.096 17 R HA -0.182 4.158 4.340 0.001 0.000 0.240 17 R C 2.397 178.705 176.300 0.014 0.000 1.139 17 R CA 1.471 57.575 56.100 0.007 0.000 0.952 17 R CB -0.350 29.954 30.300 0.007 0.000 0.854 17 R HN 0.193 nan 8.270 nan 0.000 0.436 18 I N 0.761 121.338 120.570 0.011 0.000 2.142 18 I HA -0.315 3.856 4.170 0.001 0.000 0.240 18 I C 2.999 179.128 176.117 0.020 0.000 1.078 18 I CA 2.041 63.353 61.300 0.020 0.000 1.343 18 I CB -0.546 37.459 38.000 0.008 0.000 1.046 18 I HN 0.273 nan 8.210 nan 0.000 0.405 19 K N 0.347 120.749 120.400 0.003 0.000 2.063 19 K HA -0.181 4.140 4.320 0.001 0.000 0.208 19 K C 2.117 178.718 176.600 0.003 0.000 1.048 19 K CA 2.182 58.468 56.287 -0.002 0.000 0.928 19 K CB -1.336 31.157 32.500 -0.012 0.000 0.713 19 K HN 0.335 nan 8.250 nan 0.000 0.442 20 S N 0.266 115.969 115.700 0.005 0.000 2.355 20 S HA 0.036 4.507 4.470 0.001 0.000 0.222 20 S C 2.581 177.187 174.600 0.010 0.000 1.031 20 S CA 1.076 59.278 58.200 0.004 0.000 0.993 20 S CB -0.436 62.767 63.200 0.004 0.000 0.859 20 S HN 0.805 nan 8.310 nan 0.000 0.453 21 A N 1.655 124.489 122.820 0.022 0.000 1.908 21 A HA 0.046 4.366 4.320 0.001 0.000 0.218 21 A C 2.352 179.960 177.584 0.040 0.000 1.181 21 A CA 1.842 53.901 52.037 0.037 0.000 0.627 21 A CB -1.117 17.916 19.000 0.055 0.000 0.818 21 A HN 0.522 nan 8.150 nan 0.000 0.445 22 A N -1.281 121.567 122.820 0.047 0.000 1.898 22 A HA -0.047 4.274 4.320 0.001 0.000 0.216 22 A C 2.295 179.860 177.584 -0.032 0.000 1.181 22 A CA 2.188 54.245 52.037 0.034 0.000 0.620 22 A CB -1.227 17.816 19.000 0.071 0.000 0.819 22 A HN 0.421 nan 8.150 nan 0.000 0.442 23 T N -0.380 114.161 114.554 -0.022 0.000 2.746 23 T HA -0.147 4.204 4.350 0.001 0.000 0.267 23 T C 2.016 176.691 174.700 -0.042 0.000 1.039 23 T CA 1.408 63.486 62.100 -0.035 0.000 1.142 23 T CB -0.270 68.585 68.868 -0.022 0.000 0.866 23 T HN 0.457 nan 8.240 nan 0.000 0.444 24 R N 0.828 121.311 120.500 -0.028 0.000 2.139 24 R HA -0.081 4.260 4.340 0.001 0.000 0.243 24 R C 1.986 178.258 176.300 -0.047 0.000 1.145 24 R CA 1.299 57.383 56.100 -0.027 0.000 0.976 24 R CB -0.432 29.862 30.300 -0.010 0.000 0.866 24 R HN 0.581 nan 8.270 nan 0.000 0.449 25 I N -2.807 117.717 120.570 -0.076 0.000 3.877 25 I HA 0.243 4.413 4.170 0.001 0.000 0.332 25 I C -0.577 175.422 176.117 -0.196 0.000 1.525 25 I CA -0.333 60.893 61.300 -0.123 0.000 1.146 25 I CB 0.428 38.349 38.000 -0.132 0.000 1.137 25 I HN -0.108 nan 8.210 nan 0.000 0.424 26 D N 2.448 122.755 120.400 -0.154 0.000 2.689 26 D HA -0.184 4.457 4.640 0.001 0.000 0.237 26 D C -0.177 175.970 176.300 -0.254 0.000 1.148 26 D CA 0.817 54.719 54.000 -0.163 0.000 0.656 26 D CB -0.028 40.690 40.800 -0.137 0.000 1.050 26 D HN 0.471 nan 8.370 nan 0.000 0.426 27 R N -0.876 119.454 120.500 -0.284 0.000 2.922 27 R HA 0.744 5.085 4.340 0.001 0.000 0.256 27 R C 0.325 176.557 176.300 -0.113 0.000 1.138 27 R CA -0.202 55.679 56.100 -0.366 0.000 0.995 27 R CB 0.568 30.373 30.300 -0.825 0.000 1.226 27 R HN 0.248 nan 8.270 nan 0.000 0.481 28 T N -2.464 112.098 114.554 0.015 0.000 2.945 28 T HA 0.368 4.719 4.350 0.001 0.000 0.286 28 T C -1.975 172.818 174.700 0.154 0.000 1.025 28 T CA -1.904 60.248 62.100 0.086 0.000 1.039 28 T CB 1.983 70.926 68.868 0.125 0.000 1.068 28 T HN 0.080 nan 8.240 nan 0.000 0.497 29 P HA -0.204 nan 4.420 nan 0.000 0.216 29 P C 1.487 178.818 177.300 0.052 0.000 1.157 29 P CA 1.434 64.539 63.100 0.008 0.000 0.880 29 P CB -0.092 31.531 31.700 -0.128 0.000 0.791 30 H N -2.808 116.337 119.070 0.125 0.000 2.352 30 H HA -0.162 4.395 4.556 0.001 0.000 0.299 30 H C 2.009 177.430 175.328 0.155 0.000 1.097 30 H CA 1.434 57.551 56.048 0.115 0.000 1.311 30 H CB -1.139 28.683 29.762 0.100 0.000 1.377 30 H HN 0.303 nan 8.280 nan 0.000 0.504 31 W N 1.360 122.750 121.300 0.150 0.000 2.333 31 W HA -0.193 4.468 4.660 0.001 0.000 0.316 31 W C 2.430 179.001 176.519 0.087 0.000 1.215 31 W CA 1.000 58.405 57.345 0.099 0.000 1.278 31 W CB -0.426 29.074 29.460 0.066 0.000 1.154 31 W HN 0.067 nan 8.180 nan 0.000 0.486 32 L N 1.062 122.539 121.223 0.424 0.000 2.012 32 L HA -0.218 4.122 4.340 0.001 0.000 0.210 32 L C 2.155 179.046 176.870 0.034 0.000 1.073 32 L CA 2.153 57.145 54.840 0.253 0.000 0.748 32 L CB -1.401 40.820 42.059 0.270 0.000 0.891 32 L HN 0.175 nan 8.230 nan 0.000 0.431 33 I N -0.183 120.422 120.570 0.057 0.000 2.226 33 I HA -0.304 3.866 4.170 0.001 0.000 0.245 33 I C 2.490 178.600 176.117 -0.011 0.000 1.100 33 I CA 0.952 62.266 61.300 0.022 0.000 1.374 33 I CB -0.332 37.700 38.000 0.052 0.000 1.057 33 I HN 0.195 nan 8.210 nan 0.000 0.413 34 K N 0.344 120.738 120.400 -0.010 0.000 2.057 34 K HA -0.214 4.107 4.320 0.001 0.000 0.207 34 K C 2.061 178.676 176.600 0.024 0.000 1.049 34 K CA 1.327 57.631 56.287 0.028 0.000 0.931 34 K CB -0.526 32.000 32.500 0.043 0.000 0.714 34 K HN 0.241 nan 8.250 nan 0.000 0.440 35 Q N 0.731 120.389 119.800 -0.237 0.000 2.096 35 Q HA -0.085 4.255 4.340 0.001 0.000 0.204 35 Q C 1.923 177.887 176.000 -0.060 0.000 0.982 35 Q CA 2.017 57.653 55.803 -0.278 0.000 0.850 35 Q CB -0.353 27.991 28.738 -0.656 0.000 0.901 35 Q HN 0.323 nan 8.270 nan 0.000 0.422 36 A N -0.060 122.733 122.820 -0.044 0.000 1.902 36 A HA -0.172 4.149 4.320 0.001 0.000 0.217 36 A C 2.102 179.690 177.584 0.007 0.000 1.181 36 A CA 1.543 53.578 52.037 -0.003 0.000 0.623 36 A CB -0.752 18.235 19.000 -0.021 0.000 0.818 36 A HN 0.468 nan 8.150 nan 0.000 0.443 37 I N -1.961 118.579 120.570 -0.049 0.000 2.179 37 I HA -0.244 3.927 4.170 0.001 0.000 0.242 37 I C 2.289 178.315 176.117 -0.151 0.000 1.088 37 I CA 1.428 62.644 61.300 -0.140 0.000 1.357 37 I CB -0.358 37.481 38.000 -0.268 0.000 1.051 37 I HN 0.306 nan 8.210 nan 0.000 0.409 38 F N 0.252 120.187 119.950 -0.024 0.000 2.146 38 F HA -0.218 4.309 4.527 0.001 0.000 0.298 38 F C 2.963 178.762 175.800 -0.001 0.000 1.096 38 F CA 1.704 59.690 58.000 -0.023 0.000 1.275 38 F CB -0.822 38.136 39.000 -0.069 0.000 1.008 38 F HN -0.003 nan 8.300 nan 0.000 0.480 39 S N -0.770 115.031 115.700 0.169 0.000 2.365 39 S HA -0.321 4.150 4.470 0.001 0.000 0.225 39 S C 2.123 176.788 174.600 0.108 0.000 1.039 39 S CA 1.544 59.810 58.200 0.111 0.000 1.033 39 S CB -0.750 62.503 63.200 0.088 0.000 0.887 39 S HN 0.446 nan 8.310 nan 0.000 0.447 40 Y N 1.569 121.861 120.300 -0.014 0.000 2.200 40 Y HA 0.024 4.575 4.550 0.001 0.000 0.290 40 Y C 2.048 177.928 175.900 -0.033 0.000 1.137 40 Y CA 1.693 59.776 58.100 -0.029 0.000 1.163 40 Y CB -0.351 38.079 38.460 -0.050 0.000 0.988 40 Y HN 0.251 nan 8.280 nan 0.000 0.518 41 L N -0.290 120.971 121.223 0.063 0.000 2.083 41 L HA -0.228 4.113 4.340 0.001 0.000 0.209 41 L C 2.256 179.109 176.870 -0.029 0.000 1.083 41 L CA 1.731 56.565 54.840 -0.010 0.000 0.752 41 L CB -0.500 41.538 42.059 -0.034 0.000 0.899 41 L HN 0.256 nan 8.230 nan 0.000 0.433 42 E N -0.794 119.412 120.200 0.010 0.000 2.106 42 E HA -0.208 4.142 4.350 0.001 0.000 0.192 42 E C 2.342 178.916 176.600 -0.043 0.000 0.984 42 E CA 1.230 57.634 56.400 0.007 0.000 0.806 42 E CB -0.034 29.691 29.700 0.041 0.000 0.750 42 E HN 0.380 nan 8.360 nan 0.000 0.458 43 Q N 0.178 119.926 119.800 -0.087 0.000 2.119 43 Q HA -0.022 4.319 4.340 0.001 0.000 0.201 43 Q C 1.446 177.346 176.000 -0.168 0.000 0.972 43 Q CA 0.595 56.320 55.803 -0.129 0.000 0.847 43 Q CB -0.356 28.281 28.738 -0.167 0.000 0.903 43 Q HN 0.380 nan 8.270 nan 0.000 0.433 44 L N 2.678 123.763 121.223 -0.229 0.000 2.449 44 L HA 0.111 4.451 4.340 0.001 0.000 0.266 44 L C 0.478 177.289 176.870 -0.098 0.000 1.321 44 L CA 0.202 54.931 54.840 -0.186 0.000 1.194 44 L CB -1.261 40.676 42.059 -0.202 0.000 1.384 44 L HN 0.488 nan 8.230 nan 0.000 0.438 45 E N 0.000 120.154 120.200 -0.077 0.000 2.725 45 E HA 0.000 4.351 4.350 0.001 0.000 0.291 45 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 45 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 45 E HN 0.000 nan 8.360 nan 0.000 0.440