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_B DATA FIRST_RESID 3 DATA SEQUENCE TTTMGVMLDD ATRERIKSAA TRIDRTPHWL IKQAIFSYLE QL 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 0.000 174.699 174.700 -0.002 0.000 1.109 3 T CA 0.000 62.102 62.100 0.004 0.000 1.349 3 T CB 0.000 68.870 68.868 0.004 0.000 0.612 4 T N -1.188 113.362 114.554 -0.006 0.000 2.841 4 T HA 0.803 5.153 4.350 0.000 0.000 0.296 4 T C -1.072 173.619 174.700 -0.014 0.000 1.166 4 T CA -0.843 61.251 62.100 -0.010 0.000 1.007 4 T CB 2.163 71.025 68.868 -0.011 0.000 1.253 4 T HN 0.505 nan 8.240 nan 0.000 0.511 5 T N 2.074 116.620 114.554 -0.015 0.000 2.786 5 T HA 0.565 4.915 4.350 0.000 0.000 0.283 5 T C -0.322 174.370 174.700 -0.013 0.000 0.992 5 T CA -0.581 61.509 62.100 -0.017 0.000 0.954 5 T CB 0.788 69.646 68.868 -0.017 0.000 0.934 5 T HN 0.559 nan 8.240 nan 0.000 0.440 6 M N 1.958 121.549 119.600 -0.015 0.000 2.478 6 M HA 0.537 5.017 4.480 0.000 0.000 0.327 6 M C 0.882 177.180 176.300 -0.005 0.000 1.187 6 M CA -0.736 54.556 55.300 -0.014 0.000 1.022 6 M CB 1.426 34.011 32.600 -0.025 0.000 1.629 6 M HN 0.716 nan 8.290 nan 0.000 0.461 7 G N 1.034 109.831 108.800 -0.004 0.000 2.395 7 G HA2 0.533 4.493 3.960 0.000 0.000 0.283 7 G HA3 0.533 4.493 3.960 0.000 0.000 0.283 7 G C -0.972 173.927 174.900 -0.002 0.000 1.178 7 G CA -0.437 44.665 45.100 0.004 0.000 0.837 7 G HN 0.528 nan 8.290 nan 0.000 0.518 8 V N 3.584 123.501 119.914 0.006 0.000 2.378 8 V HA 0.329 4.449 4.120 0.000 0.000 0.288 8 V C 0.240 176.332 176.094 -0.003 0.000 1.016 8 V CA -0.534 61.764 62.300 -0.004 0.000 0.840 8 V CB 1.383 33.206 31.823 0.000 0.000 0.994 8 V HN 0.744 nan 8.190 nan 0.000 0.431 9 M N 6.052 125.646 119.600 -0.009 0.000 2.146 9 M HA 0.516 4.996 4.480 0.000 0.000 0.357 9 M C -0.965 175.329 176.300 -0.010 0.000 1.261 9 M CA 0.086 55.381 55.300 -0.008 0.000 1.106 9 M CB 0.751 33.346 32.600 -0.009 0.000 1.612 9 M HN 0.440 nan 8.290 nan 0.000 0.470 10 L N 3.399 124.618 121.223 -0.008 0.000 2.381 10 L HA 0.399 4.739 4.340 0.000 0.000 0.274 10 L C -0.050 176.816 176.870 -0.007 0.000 0.988 10 L CA -0.977 53.857 54.840 -0.009 0.000 0.824 10 L CB 1.743 43.796 42.059 -0.010 0.000 1.263 10 L HN 0.666 nan 8.230 nan 0.000 0.410 11 D N 1.923 122.319 120.400 -0.007 0.000 2.357 11 D HA -0.034 4.606 4.640 0.000 0.000 0.242 11 D C 0.046 176.343 176.300 -0.005 0.000 1.153 11 D CA -0.248 53.749 54.000 -0.005 0.000 0.918 11 D CB 1.633 42.431 40.800 -0.005 0.000 1.181 11 D HN 0.472 nan 8.370 nan 0.000 0.435 12 D N 1.867 122.264 120.400 -0.004 0.000 2.178 12 D HA -0.109 4.532 4.640 0.000 0.000 0.201 12 D C 1.842 178.140 176.300 -0.003 0.000 0.980 12 D CA 1.558 55.556 54.000 -0.004 0.000 0.842 12 D CB -0.422 40.376 40.800 -0.004 0.000 0.948 12 D HN 0.593 nan 8.370 nan 0.000 0.472 13 A N 0.406 123.225 122.820 -0.002 0.000 1.902 13 A HA -0.177 4.143 4.320 0.000 0.000 0.217 13 A C 2.359 179.943 177.584 0.000 0.000 1.181 13 A CA 2.116 54.153 52.037 -0.001 0.000 0.623 13 A CB -0.879 18.122 19.000 0.000 0.000 0.818 13 A HN 0.229 nan 8.150 nan 0.000 0.443 14 T N -0.927 113.626 114.554 -0.001 0.000 2.777 14 T HA -0.113 4.237 4.350 0.000 0.000 0.266 14 T C 2.055 176.755 174.700 -0.001 0.000 1.040 14 T CA 1.474 63.574 62.100 -0.000 0.000 1.141 14 T CB -0.197 68.669 68.868 -0.003 0.000 0.868 14 T HN 0.564 nan 8.240 nan 0.000 0.444 15 R N 1.103 121.600 120.500 -0.005 0.000 2.081 15 R HA -0.088 4.252 4.340 0.000 0.000 0.235 15 R C 2.291 178.587 176.300 -0.006 0.000 1.131 15 R CA 1.501 57.596 56.100 -0.009 0.000 0.960 15 R CB -0.080 30.212 30.300 -0.013 0.000 0.856 15 R HN 0.470 nan 8.270 nan 0.000 0.436 16 E N -0.382 119.815 120.200 -0.004 0.000 2.077 16 E HA -0.218 4.132 4.350 0.000 0.000 0.193 16 E C 2.105 178.706 176.600 0.003 0.000 0.989 16 E CA 1.168 57.567 56.400 -0.002 0.000 0.800 16 E CB -0.056 29.643 29.700 -0.001 0.000 0.746 16 E HN 0.253 nan 8.360 nan 0.000 0.452 17 R N 0.692 121.196 120.500 0.006 0.000 2.080 17 R HA -0.144 4.196 4.340 0.000 0.000 0.236 17 R C 2.301 178.613 176.300 0.019 0.000 1.137 17 R CA 1.327 57.435 56.100 0.012 0.000 0.943 17 R CB -0.223 30.085 30.300 0.013 0.000 0.846 17 R HN 0.141 nan 8.270 nan 0.000 0.431 18 I N 0.724 121.305 120.570 0.018 0.000 2.163 18 I HA -0.308 3.862 4.170 0.000 0.000 0.243 18 I C 2.389 178.524 176.117 0.030 0.000 1.085 18 I CA 1.337 62.655 61.300 0.030 0.000 1.347 18 I CB -0.236 37.775 38.000 0.019 0.000 1.044 18 I HN 0.134 nan 8.210 nan 0.000 0.408 19 K N 0.690 121.097 120.400 0.011 0.000 2.057 19 K HA -0.165 4.155 4.320 0.000 0.000 0.207 19 K C 2.238 178.842 176.600 0.007 0.000 1.049 19 K CA 1.902 58.191 56.287 0.003 0.000 0.931 19 K CB -0.457 32.038 32.500 -0.008 0.000 0.714 19 K HN 0.113 nan 8.250 nan 0.000 0.440 20 S N -0.699 115.006 115.700 0.009 0.000 2.368 20 S HA -0.013 4.457 4.470 0.000 0.000 0.224 20 S C 1.920 176.529 174.600 0.014 0.000 1.029 20 S CA 1.145 59.349 58.200 0.008 0.000 0.988 20 S CB -0.475 62.730 63.200 0.008 0.000 0.838 20 S HN 0.455 nan 8.310 nan 0.000 0.462 21 A N 1.118 123.956 122.820 0.030 0.000 1.930 21 A HA 0.257 4.577 4.320 0.000 0.000 0.217 21 A C 2.381 179.997 177.584 0.053 0.000 1.175 21 A CA 1.731 53.796 52.037 0.046 0.000 0.627 21 A CB -1.184 17.855 19.000 0.066 0.000 0.815 21 A HN 0.679 nan 8.150 nan 0.000 0.443 22 A N -0.130 122.724 122.820 0.057 0.000 1.854 22 A HA -0.064 4.256 4.320 0.000 0.000 0.214 22 A C 2.464 180.026 177.584 -0.037 0.000 1.192 22 A CA 2.464 54.527 52.037 0.043 0.000 0.611 22 A CB -1.471 17.575 19.000 0.077 0.000 0.832 22 A HN 0.725 nan 8.150 nan 0.000 0.442 23 T N 0.007 114.546 114.554 -0.025 0.000 2.759 23 T HA -0.250 4.100 4.350 0.000 0.000 0.269 23 T C 1.871 176.542 174.700 -0.050 0.000 1.042 23 T CA 1.502 63.577 62.100 -0.042 0.000 1.140 23 T CB -0.623 68.230 68.868 -0.026 0.000 0.864 23 T HN 0.714 nan 8.240 nan 0.000 0.455 24 R N 2.291 122.771 120.500 -0.033 0.000 2.241 24 R HA 0.077 4.418 4.340 0.000 0.000 0.224 24 R C 2.044 178.315 176.300 -0.048 0.000 1.101 24 R CA 1.424 57.505 56.100 -0.031 0.000 0.995 24 R CB -0.940 29.353 30.300 -0.012 0.000 0.870 24 R HN 0.710 nan 8.270 nan 0.000 0.463 25 I N -2.600 117.924 120.570 -0.078 0.000 3.856 25 I HA 0.355 4.525 4.170 0.000 0.000 0.330 25 I C -0.984 175.014 176.117 -0.198 0.000 1.546 25 I CA -0.562 60.667 61.300 -0.119 0.000 1.132 25 I CB 0.384 38.315 38.000 -0.114 0.000 1.157 25 I HN -0.172 nan 8.210 nan 0.000 0.440 26 D N 1.954 122.256 120.400 -0.164 0.000 2.870 26 D HA -0.131 4.509 4.640 0.000 0.000 0.228 26 D C 0.172 176.305 176.300 -0.279 0.000 1.147 26 D CA 0.753 54.646 54.000 -0.178 0.000 0.757 26 D CB -0.318 40.392 40.800 -0.150 0.000 1.091 26 D HN 0.482 nan 8.370 nan 0.000 0.429 27 R N -0.827 119.473 120.500 -0.333 0.000 2.960 27 R HA 0.738 5.078 4.340 0.000 0.000 0.249 27 R C 0.680 176.885 176.300 -0.158 0.000 1.192 27 R CA -0.406 55.422 56.100 -0.453 0.000 1.035 27 R CB 0.593 30.273 30.300 -1.034 0.000 1.234 27 R HN 0.173 nan 8.270 nan 0.000 0.493 28 T N -2.651 111.893 114.554 -0.017 0.000 2.932 28 T HA 0.394 4.744 4.350 0.000 0.000 0.289 28 T C -2.068 172.728 174.700 0.160 0.000 1.039 28 T CA -1.948 60.199 62.100 0.078 0.000 1.024 28 T CB 2.173 71.109 68.868 0.113 0.000 1.090 28 T HN 0.078 nan 8.240 nan 0.000 0.496 29 P HA -0.155 nan 4.420 nan 0.000 0.216 29 P C 1.157 178.502 177.300 0.074 0.000 1.157 29 P CA 1.543 64.656 63.100 0.022 0.000 0.880 29 P CB -0.137 31.493 31.700 -0.116 0.000 0.791 30 H N -3.398 115.751 119.070 0.131 0.000 2.387 30 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 30 H C 1.970 177.395 175.328 0.161 0.000 1.090 30 H CA 1.220 57.339 56.048 0.119 0.000 1.332 30 H CB -0.593 29.231 29.762 0.102 0.000 1.386 30 H HN 0.217 nan 8.280 nan 0.000 0.516 31 W N 1.173 122.564 121.300 0.152 0.000 2.335 31 W HA -0.222 4.437 4.660 -0.000 0.000 0.311 31 W C 2.197 178.768 176.519 0.088 0.000 1.213 31 W CA 0.983 58.388 57.345 0.100 0.000 1.274 31 W CB -0.301 29.199 29.460 0.067 0.000 1.148 31 W HN 0.169 nan 8.180 nan 0.000 0.498 32 L N 1.112 122.566 121.223 0.385 0.000 2.046 32 L HA -0.166 4.174 4.340 0.000 0.000 0.208 32 L C 2.055 178.920 176.870 -0.009 0.000 1.077 32 L CA 2.021 56.975 54.840 0.189 0.000 0.747 32 L CB -1.393 40.837 42.059 0.284 0.000 0.896 32 L HN 0.188 nan 8.230 nan 0.000 0.432 33 I N -0.309 120.286 120.570 0.042 0.000 2.252 33 I HA -0.251 3.919 4.170 0.000 0.000 0.245 33 I C 2.448 178.554 176.117 -0.018 0.000 1.102 33 I CA 0.699 62.009 61.300 0.016 0.000 1.385 33 I CB -0.291 37.742 38.000 0.055 0.000 1.064 33 I HN 0.166 nan 8.210 nan 0.000 0.414 34 K N 0.506 120.897 120.400 -0.016 0.000 2.057 34 K HA -0.149 4.171 4.320 0.000 0.000 0.207 34 K C 2.090 178.693 176.600 0.004 0.000 1.049 34 K CA 1.172 57.471 56.287 0.020 0.000 0.931 34 K CB -0.512 32.018 32.500 0.051 0.000 0.714 34 K HN 0.320 nan 8.250 nan 0.000 0.440 35 Q N 0.426 120.072 119.800 -0.256 0.000 2.077 35 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 35 Q C 2.170 178.124 176.000 -0.077 0.000 0.989 35 Q CA 1.733 57.362 55.803 -0.290 0.000 0.853 35 Q CB -0.562 27.802 28.738 -0.624 0.000 0.907 35 Q HN 0.313 nan 8.270 nan 0.000 0.418 36 A N 0.982 123.764 122.820 -0.064 0.000 1.873 36 A HA -0.208 4.112 4.320 0.000 0.000 0.218 36 A C 2.236 179.829 177.584 0.015 0.000 1.193 36 A CA 1.666 53.699 52.037 -0.007 0.000 0.629 36 A CB -0.875 18.114 19.000 -0.017 0.000 0.826 36 A HN 0.341 nan 8.150 nan 0.000 0.447 37 I N -2.105 118.440 120.570 -0.043 0.000 2.179 37 I HA -0.260 3.910 4.170 0.000 0.000 0.242 37 I C 2.367 178.417 176.117 -0.111 0.000 1.088 37 I CA 1.553 62.780 61.300 -0.122 0.000 1.357 37 I CB -0.365 37.490 38.000 -0.242 0.000 1.051 37 I HN 0.346 nan 8.210 nan 0.000 0.409 38 F N 0.122 120.059 119.950 -0.022 0.000 2.146 38 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 38 F C 2.967 178.769 175.800 0.005 0.000 1.096 38 F CA 1.753 59.743 58.000 -0.017 0.000 1.275 38 F CB -0.533 38.430 39.000 -0.061 0.000 1.008 38 F HN 0.007 nan 8.300 nan 0.000 0.480 39 S N -0.470 115.335 115.700 0.174 0.000 2.365 39 S HA -0.344 4.126 4.470 0.000 0.000 0.225 39 S C 2.069 176.729 174.600 0.100 0.000 1.039 39 S CA 1.769 60.032 58.200 0.105 0.000 1.033 39 S CB -0.825 62.417 63.200 0.070 0.000 0.887 39 S HN 0.499 nan 8.310 nan 0.000 0.447 40 Y N 1.532 121.827 120.300 -0.009 0.000 2.114 40 Y HA -0.046 4.505 4.550 0.001 0.000 0.284 40 Y C 2.080 177.963 175.900 -0.027 0.000 1.143 40 Y CA 2.002 60.087 58.100 -0.025 0.000 1.135 40 Y CB -0.361 38.073 38.460 -0.044 0.000 0.980 40 Y HN 0.260 nan 8.280 nan 0.000 0.499 41 L N -0.024 121.298 121.223 0.164 0.000 2.083 41 L HA -0.201 4.139 4.340 0.000 0.000 0.209 41 L C 2.361 179.238 176.870 0.011 0.000 1.083 41 L CA 1.497 56.378 54.840 0.068 0.000 0.752 41 L CB -0.559 41.511 42.059 0.018 0.000 0.899 41 L HN 0.315 nan 8.230 nan 0.000 0.433 42 E N 0.024 120.249 120.200 0.042 0.000 2.038 42 E HA -0.298 4.052 4.350 0.000 0.000 0.195 42 E C 2.217 178.799 176.600 -0.030 0.000 1.000 42 E CA 1.497 57.912 56.400 0.026 0.000 0.803 42 E CB -0.128 29.601 29.700 0.049 0.000 0.750 42 E HN 0.522 nan 8.360 nan 0.000 0.448 43 Q N 0.143 119.900 119.800 -0.072 0.000 2.197 43 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 43 Q C 0.505 176.422 176.000 -0.138 0.000 0.984 43 Q CA 0.574 56.309 55.803 -0.113 0.000 0.869 43 Q CB -0.052 28.589 28.738 -0.162 0.000 0.906 43 Q HN 0.077 nan 8.270 nan 0.000 0.426 44 L N 0.000 121.121 121.223 -0.169 0.000 2.949 44 L HA 0.000 4.340 4.340 0.000 0.000 0.249 44 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 44 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 44 L HN 0.000 nan 8.230 nan 0.000 0.502