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 1iu6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKYVCKICGY IYDEDAGDPD NGVSPGTKFE EIPDDWVCPI CGAPKSEFEK DATA SEQUENCE LE 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 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 1 A C 0.000 177.638 177.584 0.091 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.047 19.000 0.079 0.000 0.831 2 K N -1.207 119.189 120.400 -0.008 0.000 2.371 2 K HA 1.070 5.686 4.320 0.154 -0.203 0.251 2 K C -1.293 175.280 176.600 -0.044 0.000 0.934 2 K CA -1.602 54.712 56.287 0.046 0.000 0.798 2 K CB 3.847 36.331 32.500 -0.027 0.000 1.204 2 K HN 0.400 8.576 8.250 -0.122 0.000 0.427 3 Y N 0.466 120.802 120.300 0.059 0.000 2.462 3 Y HA 0.611 5.324 4.550 -0.004 -0.165 0.346 3 Y C -1.470 174.556 175.900 0.211 0.000 0.976 3 Y CA -1.597 56.543 58.100 0.067 0.000 1.044 3 Y CB 4.627 43.022 38.460 -0.109 0.000 1.230 3 Y HN 0.553 9.047 8.280 0.356 0.000 0.455 4 V N 0.872 120.943 119.914 0.262 0.000 2.547 4 V HA 0.685 5.072 4.120 0.162 -0.170 0.299 4 V C -2.027 174.039 176.094 -0.046 0.000 1.040 4 V CA -3.210 59.170 62.300 0.134 0.000 0.913 4 V CB 3.413 35.250 31.823 0.023 0.000 0.992 4 V HN 0.792 9.071 8.190 0.149 0.000 0.449 5 C N 9.047 128.175 119.300 -0.287 0.000 2.464 5 C HA 0.175 3.899 4.460 -1.424 -0.119 0.370 5 C C 0.946 175.757 174.990 -0.298 0.000 1.267 5 C CA -1.484 57.075 59.018 -0.765 0.000 1.781 5 C CB -1.260 26.121 27.740 -0.598 0.000 2.431 5 C HN 0.829 9.029 8.230 -0.049 0.000 0.556 6 K N 9.603 129.859 120.400 -0.238 0.000 2.362 6 K HA -0.279 3.994 4.320 -0.079 0.000 0.200 6 K C 0.651 177.200 176.600 -0.085 0.000 1.046 6 K CA 2.821 59.044 56.287 -0.108 0.000 0.952 6 K CB 0.063 32.526 32.500 -0.062 0.000 0.753 6 K HN 0.871 8.948 8.250 -0.287 0.000 0.466 7 I N -2.304 118.200 120.570 -0.109 0.000 2.339 7 I HA -0.152 3.989 4.170 -0.048 0.000 0.245 7 I C 1.257 177.345 176.117 -0.048 0.000 1.096 7 I CA 1.733 62.992 61.300 -0.069 0.000 1.408 7 I CB -0.074 37.884 38.000 -0.070 0.000 1.092 7 I HN -0.196 7.871 8.210 -0.171 0.040 0.423 8 C N -4.757 114.514 119.300 -0.048 0.000 3.403 8 C HA 0.435 4.890 4.460 -0.008 0.000 0.317 8 C C 1.113 176.118 174.990 0.024 0.000 1.346 8 C CA -1.006 58.008 59.018 -0.007 0.000 1.743 8 C CB 3.449 31.191 27.740 0.003 0.000 2.308 8 C HN -0.251 7.932 8.230 -0.079 0.000 0.675 9 G N 1.082 109.893 108.800 0.018 0.000 2.176 9 G HA2 -0.401 3.564 3.960 0.008 0.000 0.232 9 G HA3 -0.401 3.579 3.960 0.034 0.000 0.232 9 G C -1.354 173.602 174.900 0.092 0.000 0.986 9 G CA -0.093 45.029 45.100 0.036 0.000 0.643 9 G HN -0.202 8.074 8.290 -0.023 0.000 0.522 10 Y N 1.566 121.882 120.300 0.026 0.000 2.610 10 Y HA -0.200 4.412 4.550 0.102 0.000 0.332 10 Y C -1.611 174.401 175.900 0.186 0.000 1.201 10 Y CA 0.758 58.924 58.100 0.111 0.000 1.465 10 Y CB 0.810 39.362 38.460 0.153 0.000 1.283 10 Y HN -0.918 7.463 8.280 0.241 0.044 0.563 11 I N 7.224 127.479 120.570 -0.525 0.000 2.330 11 I HA 0.254 4.563 4.170 -0.054 -0.171 0.289 11 I C -1.134 174.667 176.117 -0.527 0.000 1.001 11 I CA -1.700 59.401 61.300 -0.331 0.000 1.193 11 I CB 0.403 38.297 38.000 -0.176 0.000 1.345 11 I HN -0.079 7.822 8.210 -0.516 0.000 0.461 12 Y N 9.307 129.543 120.300 -0.106 0.000 2.404 12 Y HA -0.094 4.461 4.550 0.009 0.000 0.344 12 Y C -2.311 173.643 175.900 0.090 0.000 0.995 12 Y CA -0.598 57.556 58.100 0.091 0.000 1.201 12 Y CB 1.490 40.157 38.460 0.345 0.000 1.151 12 Y HN 0.799 9.306 8.280 0.380 0.000 0.517 13 D N 8.695 128.709 120.400 -0.642 0.000 2.349 13 D HA 0.267 4.781 4.640 -0.210 0.000 0.232 13 D C 0.019 175.921 176.300 -0.663 0.000 1.071 13 D CA -2.374 51.368 54.000 -0.430 0.000 0.832 13 D CB 1.795 42.447 40.800 -0.247 0.000 1.086 13 D HN 0.285 8.225 8.370 -0.717 0.000 0.504 14 E N 6.432 126.436 120.200 -0.327 0.000 2.209 14 E HA -0.383 3.879 4.350 -0.146 0.000 0.196 14 E C 1.462 177.991 176.600 -0.119 0.000 0.993 14 E CA 2.969 59.289 56.400 -0.133 0.000 0.819 14 E CB 0.157 29.918 29.700 0.101 0.000 0.745 14 E HN 0.102 8.402 8.360 -0.101 0.000 0.477 15 D N -1.564 118.768 120.400 -0.114 0.000 2.269 15 D HA -0.141 4.473 4.640 -0.044 0.000 0.208 15 D C 0.716 176.967 176.300 -0.082 0.000 0.963 15 D CA 2.590 56.546 54.000 -0.072 0.000 0.864 15 D CB -0.287 40.481 40.800 -0.054 0.000 0.936 15 D HN -0.392 8.159 8.370 -0.116 -0.251 0.505 16 A N -3.069 119.668 122.820 -0.139 0.000 2.063 16 A HA 0.127 4.416 4.320 -0.052 0.000 0.211 16 A C 0.482 178.022 177.584 -0.074 0.000 1.177 16 A CA 0.272 52.252 52.037 -0.096 0.000 0.759 16 A CB 1.190 20.131 19.000 -0.098 0.000 0.857 16 A HN -0.427 7.439 8.150 -0.218 0.154 0.468 17 G N 0.168 108.871 108.800 -0.161 0.000 2.601 17 G HA2 -0.359 3.650 3.960 0.081 0.000 0.252 17 G HA3 -0.359 3.749 3.960 0.048 -0.119 0.252 17 G C -1.710 173.287 174.900 0.161 0.000 1.294 17 G CA -0.017 45.090 45.100 0.011 0.000 0.912 17 G HN -0.338 7.774 8.290 -0.297 0.000 0.574 18 D N -0.002 120.545 120.400 0.244 0.000 2.846 18 D HA 0.536 5.355 4.640 0.298 0.000 0.279 18 D C -0.781 175.641 176.300 0.203 0.000 1.222 18 D CA -2.410 51.778 54.000 0.314 0.000 0.769 18 D CB 0.063 41.191 40.800 0.546 0.000 1.299 18 D HN -0.296 8.070 8.370 0.176 0.110 0.537 19 P HA -0.184 4.357 4.420 0.075 -0.076 0.216 19 P C 1.118 178.473 177.300 0.091 0.000 1.153 19 P CA 2.261 65.415 63.100 0.091 0.000 0.858 19 P CB 0.171 31.911 31.700 0.067 0.000 0.789 20 D N -2.225 118.236 120.400 0.102 0.000 2.263 20 D HA -0.181 4.496 4.640 0.063 0.000 0.208 20 D C 0.611 176.965 176.300 0.089 0.000 0.971 20 D CA 2.353 56.402 54.000 0.082 0.000 0.867 20 D CB -0.613 40.232 40.800 0.075 0.000 0.929 20 D HN 0.473 8.913 8.370 0.117 0.000 0.492 21 N N -3.154 115.628 118.700 0.136 0.000 2.338 21 N HA 0.197 4.996 4.740 0.098 0.000 0.251 21 N C -0.406 175.198 175.510 0.157 0.000 1.199 21 N CA -0.499 52.642 53.050 0.152 0.000 0.879 21 N CB 0.628 39.241 38.487 0.211 0.000 1.159 21 N HN -0.444 7.883 8.380 0.170 0.155 0.514 22 G N -1.426 107.435 108.800 0.101 0.000 2.136 22 G HA2 -0.325 3.662 3.960 0.045 0.000 0.242 22 G HA3 -0.325 3.670 3.960 0.058 0.000 0.242 22 G C -0.820 174.099 174.900 0.032 0.000 0.989 22 G CA 0.290 45.427 45.100 0.061 0.000 0.682 22 G HN -0.356 7.818 8.290 0.098 0.175 0.522 23 V N 1.830 121.770 119.914 0.043 0.000 2.326 23 V HA 0.162 4.249 4.120 -0.056 0.000 0.281 23 V C -0.924 175.186 176.094 0.027 0.000 1.015 23 V CA -1.190 61.102 62.300 -0.014 0.000 0.823 23 V CB 0.322 32.090 31.823 -0.091 0.000 1.009 23 V HN -0.487 7.663 8.190 0.092 0.095 0.436 24 S N 8.330 124.034 115.700 0.007 0.000 2.603 24 S HA 0.325 4.810 4.470 0.025 0.000 0.268 24 S C -1.881 172.728 174.600 0.014 0.000 1.317 24 S CA -1.961 56.248 58.200 0.014 0.000 1.012 24 S CB -0.908 62.294 63.200 0.003 0.000 0.926 24 S HN 0.241 8.542 8.310 -0.015 0.000 0.539 25 P HA -0.339 4.153 4.420 -0.011 -0.079 0.265 25 P C 0.329 177.626 177.300 -0.004 0.000 1.193 25 P CA 1.268 64.366 63.100 -0.003 0.000 0.765 25 P CB -0.242 31.455 31.700 -0.006 0.000 0.823 26 G N 4.196 112.993 108.800 -0.006 0.000 2.213 26 G HA2 -0.339 3.641 3.960 0.001 0.000 0.226 26 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.226 26 G C -0.357 174.552 174.900 0.015 0.000 0.992 26 G CA -0.174 44.928 45.100 0.002 0.000 0.632 26 G HN 0.674 8.952 8.290 -0.020 0.000 0.511 27 T N 4.613 119.180 114.554 0.021 0.000 2.799 27 T HA -0.034 4.305 4.350 -0.018 0.000 0.296 27 T C -0.286 174.441 174.700 0.046 0.000 0.947 27 T CA 1.686 63.788 62.100 0.004 0.000 1.141 27 T CB 0.188 69.031 68.868 -0.040 0.000 0.891 27 T HN -0.518 7.654 8.240 0.020 0.081 0.533 28 K N 6.182 126.590 120.400 0.014 0.000 2.355 28 K HA -0.183 4.357 4.320 0.138 -0.136 0.270 28 K C 0.996 177.562 176.600 -0.057 0.000 1.003 28 K CA 0.649 56.967 56.287 0.051 0.000 0.957 28 K CB 0.392 32.917 32.500 0.042 0.000 0.939 28 K HN 0.272 8.512 8.250 -0.016 0.000 0.482 29 F N 5.160 124.977 119.950 -0.221 0.000 2.120 29 F HA -0.383 3.661 4.527 -0.804 0.000 0.300 29 F C 1.518 177.049 175.800 -0.449 0.000 1.095 29 F CA 4.211 61.862 58.000 -0.581 0.000 1.249 29 F CB 0.408 38.773 39.000 -1.059 0.000 0.995 29 F HN 0.476 9.232 8.300 0.189 -0.342 0.480 30 E N -4.268 115.836 120.200 -0.161 0.000 2.204 30 E HA -0.243 4.001 4.350 -0.175 0.000 0.195 30 E C 0.758 177.223 176.600 -0.225 0.000 0.990 30 E CA 2.534 58.841 56.400 -0.155 0.000 0.821 30 E CB -1.036 28.654 29.700 -0.017 0.000 0.750 30 E HN 0.417 8.744 8.360 -0.013 0.025 0.477 31 E N -4.049 116.015 120.200 -0.226 0.000 2.442 31 E HA -0.045 4.210 4.350 -0.159 0.000 0.195 31 E C 0.362 176.790 176.600 -0.288 0.000 1.030 31 E CA -0.472 55.806 56.400 -0.203 0.000 0.869 31 E CB 0.178 29.796 29.700 -0.135 0.000 0.857 31 E HN -0.516 7.578 8.360 -0.202 0.144 0.505 32 I N 2.719 123.004 120.570 -0.476 0.000 2.648 32 I HA -0.181 3.699 4.170 -0.483 0.000 0.284 32 I C -2.260 173.618 176.117 -0.398 0.000 1.153 32 I CA -1.216 59.733 61.300 -0.585 0.000 1.426 32 I CB -0.246 37.098 38.000 -1.093 0.000 1.381 32 I HN -0.866 6.834 8.210 -0.567 0.169 0.571 33 P HA -0.035 4.310 4.420 -0.125 0.000 0.266 33 P C -0.277 176.962 177.300 -0.102 0.000 1.193 33 P CA -0.118 62.904 63.100 -0.129 0.000 0.770 33 P CB 0.633 32.300 31.700 -0.056 0.000 0.836 34 D N 0.209 120.561 120.400 -0.080 0.000 2.265 34 D HA -0.330 4.257 4.640 -0.089 0.000 0.208 34 D C 0.438 176.734 176.300 -0.007 0.000 0.977 34 D CA 3.179 57.145 54.000 -0.056 0.000 0.871 34 D CB -0.262 40.513 40.800 -0.042 0.000 0.925 34 D HN 0.391 8.717 8.370 -0.072 0.000 0.485 35 D N -5.527 114.879 120.400 0.011 0.000 2.340 35 D HA -0.144 4.501 4.640 0.007 0.000 0.220 35 D C -0.357 175.973 176.300 0.050 0.000 1.039 35 D CA -0.475 53.537 54.000 0.020 0.000 0.866 35 D CB -0.621 40.184 40.800 0.007 0.000 0.913 35 D HN -0.254 8.078 8.370 0.002 0.039 0.523 36 W N 1.972 123.190 121.300 -0.136 0.000 2.190 36 W HA -0.114 4.482 4.660 -0.107 0.000 0.330 36 W C -1.507 174.939 176.519 -0.121 0.000 1.299 36 W CA 1.718 58.975 57.345 -0.146 0.000 1.215 36 W CB 0.714 30.035 29.460 -0.231 0.000 1.147 36 W HN -0.422 7.718 8.180 0.187 0.152 0.563 37 V N 0.228 119.644 119.914 -0.830 0.000 3.141 37 V HA 0.216 4.160 4.120 -0.421 -0.077 0.312 37 V C -1.668 173.663 176.094 -1.273 0.000 1.157 37 V CA -4.028 57.829 62.300 -0.738 0.000 1.041 37 V CB 2.950 34.562 31.823 -0.351 0.000 1.071 37 V HN -0.463 7.105 8.190 -1.037 0.000 0.441 38 C N 3.266 122.210 119.300 -0.595 0.000 2.523 38 C HA 0.028 4.271 4.460 -0.362 0.000 0.406 38 C C 1.163 175.847 174.990 -0.509 0.000 1.449 38 C CA -1.317 57.472 59.018 -0.382 0.000 1.588 38 C CB -0.291 27.434 27.740 -0.025 0.000 2.514 38 C HN 0.332 8.431 8.230 -0.219 0.000 0.606 39 P HA -0.062 4.144 4.420 -0.356 0.000 0.226 39 P C -1.185 175.939 177.300 -0.293 0.000 1.153 39 P CA 1.846 64.706 63.100 -0.400 0.000 0.777 39 P CB -0.112 31.404 31.700 -0.305 0.000 0.794 40 I N -2.307 118.073 120.570 -0.317 0.000 2.512 40 I HA -0.036 4.059 4.170 -0.125 0.000 0.247 40 I C 1.196 177.243 176.117 -0.117 0.000 1.094 40 I CA 0.892 62.092 61.300 -0.166 0.000 1.427 40 I CB -0.125 37.815 38.000 -0.100 0.000 1.149 40 I HN -0.243 7.655 8.210 -0.419 0.061 0.438 41 C N -3.855 115.374 119.300 -0.119 0.000 3.228 41 C HA 0.429 4.846 4.460 -0.071 0.000 0.290 41 C C 1.094 176.027 174.990 -0.094 0.000 1.301 41 C CA -1.061 57.905 59.018 -0.086 0.000 1.703 41 C CB 2.875 30.578 27.740 -0.062 0.000 2.141 41 C HN -0.259 7.883 8.230 -0.147 0.000 0.656 42 G N 1.899 110.619 108.800 -0.133 0.000 2.159 42 G HA2 -0.401 3.509 3.960 -0.182 0.000 0.256 42 G HA3 -0.401 3.497 3.960 -0.103 0.000 0.256 42 G C -0.740 174.104 174.900 -0.093 0.000 0.977 42 G CA 0.062 45.083 45.100 -0.131 0.000 0.652 42 G HN -0.126 8.060 8.290 -0.173 0.000 0.531 43 A N 2.419 125.203 122.820 -0.060 0.000 2.477 43 A HA 0.236 4.553 4.320 -0.004 0.000 0.246 43 A C -2.101 175.528 177.584 0.075 0.000 1.078 43 A CA -1.610 50.428 52.037 0.002 0.000 0.770 43 A CB -0.204 18.787 19.000 -0.014 0.000 1.011 43 A HN -0.672 7.361 8.150 -0.073 0.073 0.494 44 P HA 0.091 4.554 4.420 0.071 0.000 0.274 44 P C 1.177 178.664 177.300 0.313 0.000 1.256 44 P CA -0.892 62.286 63.100 0.131 0.000 0.795 44 P CB 0.950 32.702 31.700 0.086 0.000 1.038 45 K N 0.826 121.401 120.400 0.292 0.000 2.211 45 K HA -0.452 4.221 4.320 0.588 0.000 0.204 45 K C 2.189 179.094 176.600 0.509 0.000 1.047 45 K CA 3.966 60.505 56.287 0.421 0.000 0.935 45 K CB -0.672 31.895 32.500 0.111 0.000 0.728 45 K HN 0.626 8.982 8.250 0.177 0.000 0.452 46 S N -4.275 111.613 115.700 0.313 0.000 2.442 46 S HA -0.146 4.471 4.470 0.245 0.000 0.236 46 S C 0.993 175.743 174.600 0.250 0.000 1.007 46 S CA 2.026 60.374 58.200 0.247 0.000 0.965 46 S CB -1.323 61.967 63.200 0.150 0.000 0.773 46 S HN 0.234 8.664 8.310 0.231 0.018 0.504 47 E N -0.354 120.019 120.200 0.288 0.000 2.403 47 E HA 0.292 4.708 4.350 0.109 0.000 0.188 47 E C -1.871 174.782 176.600 0.089 0.000 1.056 47 E CA -1.378 55.112 56.400 0.150 0.000 0.892 47 E CB -0.228 29.505 29.700 0.055 0.000 1.049 47 E HN -0.387 8.142 8.360 0.359 0.046 0.465 48 F N -0.492 119.562 119.950 0.173 0.000 2.470 48 F HA 0.801 5.648 4.527 0.153 -0.228 0.329 48 F C 0.168 176.024 175.800 0.092 0.000 1.072 48 F CA -0.907 57.182 58.000 0.147 0.000 0.989 48 F CB 3.023 42.103 39.000 0.133 0.000 1.193 48 F HN -0.560 8.045 8.300 0.624 0.070 0.481 49 E N 1.996 122.331 120.200 0.226 0.000 2.275 49 E HA 0.328 4.743 4.350 0.108 0.000 0.270 49 E C -1.952 174.623 176.600 -0.042 0.000 0.882 49 E CA -2.096 54.359 56.400 0.092 0.000 0.758 49 E CB 4.085 33.803 29.700 0.030 0.000 1.195 49 E HN 0.606 9.091 8.360 0.209 0.000 0.419 50 K N 6.483 126.731 120.400 -0.252 0.000 2.368 50 K HA -0.090 3.585 4.320 -1.277 -0.121 0.282 50 K C -0.294 176.089 176.600 -0.361 0.000 1.035 50 K CA 0.584 56.448 56.287 -0.706 0.000 0.973 50 K CB 0.508 32.573 32.500 -0.725 0.000 0.957 50 K HN 0.430 8.607 8.250 -0.122 0.000 0.474 51 L N 6.180 127.197 121.223 -0.343 0.000 2.260 51 L HA 0.096 4.353 4.340 -0.139 0.000 0.289 51 L C -1.771 174.998 176.870 -0.168 0.000 1.057 51 L CA -0.166 54.564 54.840 -0.184 0.000 0.811 51 L CB -0.532 41.452 42.059 -0.126 0.000 1.184 51 L HN 0.437 8.394 8.230 -0.455 0.000 0.429 52 E N 0.000 120.128 120.200 -0.121 0.000 2.725 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E CA 0.000 nan 56.400 nan 0.000 0.976 52 E CB 0.000 nan 29.700 nan 0.000 0.812 52 E HN 0.000 8.293 8.360 -0.112 0.000 0.440