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 1iu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKYVCKICGY IYDEDAGDPD NGVSPGTKFE EIPDDWVCPI CGAPKSEFEK DATA SEQUENCE L 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 K N 0.043 120.426 120.400 -0.029 0.000 2.318 2 K HA 0.688 5.015 4.320 0.012 0.000 0.249 2 K C -1.886 174.675 176.600 -0.064 0.000 0.942 2 K CA -0.328 55.975 56.287 0.027 0.000 0.808 2 K CB 2.072 34.550 32.500 -0.036 0.000 1.189 2 K HN 0.592 nan 8.250 nan 0.000 0.428 3 Y N 0.064 120.383 120.300 0.032 0.000 2.425 3 Y HA 0.389 4.951 4.550 0.020 0.000 0.344 3 Y C -0.551 175.459 175.900 0.183 0.000 0.969 3 Y CA -1.144 56.977 58.100 0.034 0.000 1.052 3 Y CB 2.205 40.553 38.460 -0.187 0.000 1.215 3 Y HN 0.203 nan 8.280 nan 0.000 0.451 4 V N 3.527 123.581 119.914 0.233 0.000 2.435 4 V HA 0.351 4.478 4.120 0.012 0.000 0.290 4 V C -0.514 175.532 176.094 -0.079 0.000 1.030 4 V CA -0.895 61.469 62.300 0.108 0.000 0.881 4 V CB 1.103 32.930 31.823 0.007 0.000 0.983 4 V HN 0.997 nan 8.190 nan 0.000 0.445 5 C N 7.238 126.346 119.300 -0.320 0.000 2.555 5 C HA 0.305 4.772 4.460 0.012 0.000 0.385 5 C C 1.633 176.432 174.990 -0.318 0.000 1.296 5 C CA -0.325 58.203 59.018 -0.816 0.000 1.757 5 C CB -0.744 26.625 27.740 -0.618 0.000 2.445 5 C HN 1.058 nan 8.230 nan 0.000 0.571 6 K N 4.149 124.396 120.400 -0.256 0.000 2.362 6 K HA -0.059 4.268 4.320 0.012 0.000 0.200 6 K C 1.579 178.126 176.600 -0.089 0.000 1.046 6 K CA 1.114 57.331 56.287 -0.116 0.000 0.952 6 K CB 0.076 32.535 32.500 -0.068 0.000 0.753 6 K HN 0.705 nan 8.250 nan 0.000 0.466 7 I N 0.442 120.944 120.570 -0.113 0.000 2.296 7 I HA -0.183 3.994 4.170 0.012 0.000 0.242 7 I C 2.474 178.562 176.117 -0.049 0.000 1.087 7 I CA 1.196 62.454 61.300 -0.070 0.000 1.393 7 I CB -1.006 36.952 38.000 -0.071 0.000 1.093 7 I HN 0.301 nan 8.210 nan 0.000 0.421 8 C N -0.986 118.284 119.300 -0.049 0.000 3.403 8 C HA 0.668 5.136 4.460 0.012 0.000 0.317 8 C C 1.723 176.726 174.990 0.022 0.000 1.346 8 C CA 0.179 59.193 59.018 -0.006 0.000 1.743 8 C CB 0.183 27.928 27.740 0.008 0.000 2.308 8 C HN 0.673 nan 8.230 nan 0.000 0.675 9 G N 0.151 108.959 108.800 0.013 0.000 2.175 9 G HA2 -0.269 3.698 3.960 0.012 0.000 0.244 9 G HA3 -0.269 3.698 3.960 0.012 0.000 0.244 9 G C -0.128 174.823 174.900 0.085 0.000 0.982 9 G CA 0.274 45.392 45.100 0.030 0.000 0.641 9 G HN 1.041 nan 8.290 nan 0.000 0.527 10 Y N 2.248 122.564 120.300 0.026 0.000 2.610 10 Y HA 0.483 5.039 4.550 0.010 0.000 0.332 10 Y C 0.352 176.365 175.900 0.188 0.000 1.201 10 Y CA -0.547 57.621 58.100 0.113 0.000 1.465 10 Y CB 0.358 38.913 38.460 0.158 0.000 1.283 10 Y HN 0.122 nan 8.280 nan 0.000 0.563 11 I N 8.370 128.599 120.570 -0.568 0.000 2.330 11 I HA 0.068 4.245 4.170 0.012 0.000 0.289 11 I C -0.852 174.931 176.117 -0.556 0.000 1.001 11 I CA -0.811 60.276 61.300 -0.356 0.000 1.193 11 I CB 0.477 38.367 38.000 -0.185 0.000 1.345 11 I HN 0.665 nan 8.210 nan 0.000 0.461 12 Y N 6.247 126.465 120.300 -0.136 0.000 2.365 12 Y HA 0.278 4.845 4.550 0.027 0.000 0.340 12 Y C -0.129 175.817 175.900 0.078 0.000 1.016 12 Y CA -0.168 57.975 58.100 0.073 0.000 1.196 12 Y CB 0.580 39.232 38.460 0.321 0.000 1.167 12 Y HN 0.507 nan 8.280 nan 0.000 0.509 13 D N 4.995 125.018 120.400 -0.629 0.000 2.344 13 D HA 0.156 4.803 4.640 0.012 0.000 0.239 13 D C 0.399 176.295 176.300 -0.673 0.000 1.064 13 D CA -0.273 53.474 54.000 -0.423 0.000 0.829 13 D CB 1.306 41.960 40.800 -0.244 0.000 1.129 13 D HN 0.813 nan 8.370 nan 0.000 0.506 14 E N 1.770 121.767 120.200 -0.339 0.000 2.209 14 E HA -0.163 4.194 4.350 0.012 0.000 0.196 14 E C 0.569 177.092 176.600 -0.129 0.000 0.993 14 E CA 0.898 57.204 56.400 -0.157 0.000 0.819 14 E CB 0.340 30.095 29.700 0.092 0.000 0.745 14 E HN 0.496 nan 8.360 nan 0.000 0.477 15 D N -0.058 120.270 120.400 -0.119 0.000 2.224 15 D HA -0.067 4.580 4.640 0.012 0.000 0.205 15 D C 1.609 177.860 176.300 -0.082 0.000 0.965 15 D CA 0.998 54.953 54.000 -0.074 0.000 0.852 15 D CB 0.067 40.834 40.800 -0.055 0.000 0.947 15 D HN 0.182 nan 8.370 nan 0.000 0.494 16 A N 0.048 122.787 122.820 -0.135 0.000 2.044 16 A HA 0.470 4.797 4.320 0.012 0.000 0.213 16 A C 1.502 179.044 177.584 -0.069 0.000 1.169 16 A CA 1.164 53.146 52.037 -0.092 0.000 0.724 16 A CB -0.243 18.702 19.000 -0.091 0.000 0.840 16 A HN 0.290 nan 8.150 nan 0.000 0.463 17 G N -0.458 108.248 108.800 -0.157 0.000 2.575 17 G HA2 -0.162 3.805 3.960 0.012 0.000 0.267 17 G HA3 -0.162 3.805 3.960 0.012 0.000 0.267 17 G C -0.315 174.691 174.900 0.177 0.000 1.264 17 G CA 0.392 45.505 45.100 0.022 0.000 0.935 17 G HN 0.851 nan 8.290 nan 0.000 0.568 18 D N 0.103 120.654 120.400 0.250 0.000 2.823 18 D HA 0.423 5.071 4.640 0.012 0.000 0.255 18 D C -0.799 175.625 176.300 0.207 0.000 1.257 18 D CA -0.509 53.681 54.000 0.317 0.000 0.803 18 D CB 0.828 41.958 40.800 0.550 0.000 1.384 18 D HN 0.108 nan 8.370 nan 0.000 0.541 19 P HA -0.131 nan 4.420 nan 0.000 0.216 19 P C 0.702 178.058 177.300 0.093 0.000 1.150 19 P CA 0.978 64.135 63.100 0.094 0.000 0.843 19 P CB 0.476 32.217 31.700 0.068 0.000 0.787 20 D N -0.791 119.672 120.400 0.104 0.000 2.310 20 D HA -0.066 4.581 4.640 0.012 0.000 0.212 20 D C 0.995 177.348 176.300 0.090 0.000 0.965 20 D CA 0.835 54.884 54.000 0.083 0.000 0.879 20 D CB -0.480 40.364 40.800 0.074 0.000 0.921 20 D HN 0.265 nan 8.370 nan 0.000 0.510 21 N N -0.463 118.321 118.700 0.139 0.000 2.338 21 N HA 0.196 4.943 4.740 0.012 0.000 0.251 21 N C 0.765 176.373 175.510 0.163 0.000 1.199 21 N CA 0.248 53.393 53.050 0.158 0.000 0.879 21 N CB 1.566 40.184 38.487 0.218 0.000 1.159 21 N HN 0.093 nan 8.380 nan 0.000 0.514 22 G N 0.345 109.208 108.800 0.105 0.000 2.137 22 G HA2 -0.245 3.722 3.960 0.012 0.000 0.237 22 G HA3 -0.245 3.722 3.960 0.012 0.000 0.237 22 G C -0.235 174.686 174.900 0.035 0.000 1.002 22 G CA -0.007 45.132 45.100 0.064 0.000 0.702 22 G HN 0.184 nan 8.290 nan 0.000 0.515 23 V N 1.950 121.892 119.914 0.046 0.000 2.326 23 V HA 0.617 4.745 4.120 0.012 0.000 0.281 23 V C 0.846 176.958 176.094 0.029 0.000 1.015 23 V CA -0.272 62.021 62.300 -0.011 0.000 0.823 23 V CB 1.341 33.109 31.823 -0.092 0.000 1.009 23 V HN 0.875 nan 8.190 nan 0.000 0.436 24 S N 5.848 121.553 115.700 0.009 0.000 2.585 24 S HA 0.480 4.958 4.470 0.012 0.000 0.273 24 S C -2.581 172.030 174.600 0.018 0.000 1.339 24 S CA -1.199 57.010 58.200 0.016 0.000 1.028 24 S CB 0.718 63.921 63.200 0.004 0.000 0.906 24 S HN 0.491 nan 8.310 nan 0.000 0.528 25 P HA 0.275 nan 4.420 nan 0.000 0.265 25 P C 1.045 178.344 177.300 -0.001 0.000 1.193 25 P CA 1.197 64.297 63.100 -0.000 0.000 0.765 25 P CB 0.235 31.933 31.700 -0.003 0.000 0.823 26 G N 1.370 110.167 108.800 -0.004 0.000 2.176 26 G HA2 -0.194 3.773 3.960 0.012 0.000 0.232 26 G HA3 -0.194 3.773 3.960 0.012 0.000 0.232 26 G C 0.177 175.087 174.900 0.016 0.000 0.986 26 G CA -0.151 44.951 45.100 0.004 0.000 0.643 26 G HN 0.577 nan 8.290 nan 0.000 0.522 27 T N 2.817 117.387 114.554 0.027 0.000 2.752 27 T HA 0.428 4.785 4.350 0.012 0.000 0.295 27 T C 0.649 175.382 174.700 0.055 0.000 0.923 27 T CA 0.074 62.181 62.100 0.011 0.000 1.112 27 T CB 1.050 69.898 68.868 -0.033 0.000 0.884 27 T HN 0.375 nan 8.240 nan 0.000 0.525 28 K N 2.211 122.623 120.400 0.020 0.000 2.355 28 K HA 0.102 4.430 4.320 0.012 0.000 0.270 28 K C 0.861 177.434 176.600 -0.045 0.000 1.003 28 K CA -0.401 55.920 56.287 0.057 0.000 0.957 28 K CB 0.397 32.922 32.500 0.042 0.000 0.939 28 K HN 0.466 nan 8.250 nan 0.000 0.482 29 F N 2.588 122.411 119.950 -0.212 0.000 2.120 29 F HA -0.238 4.301 4.527 0.020 0.000 0.300 29 F C 1.532 177.059 175.800 -0.454 0.000 1.095 29 F CA 1.907 59.559 58.000 -0.580 0.000 1.249 29 F CB 0.110 38.469 39.000 -1.068 0.000 0.995 29 F HN 0.617 nan 8.300 nan 0.000 0.480 30 E N 0.014 120.097 120.200 -0.196 0.000 2.204 30 E HA -0.157 4.200 4.350 0.012 0.000 0.194 30 E C 1.842 178.295 176.600 -0.245 0.000 0.989 30 E CA 1.207 57.491 56.400 -0.193 0.000 0.824 30 E CB -0.412 29.266 29.700 -0.037 0.000 0.756 30 E HN 0.432 nan 8.360 nan 0.000 0.477 31 E N 0.121 120.179 120.200 -0.238 0.000 2.435 31 E HA 0.058 4.415 4.350 0.012 0.000 0.195 31 E C 0.498 176.923 176.600 -0.291 0.000 1.029 31 E CA 0.048 56.323 56.400 -0.208 0.000 0.865 31 E CB 0.065 29.681 29.700 -0.139 0.000 0.833 31 E HN 0.349 nan 8.360 nan 0.000 0.510 32 I N 3.406 123.688 120.570 -0.480 0.000 2.588 32 I HA 0.022 4.199 4.170 0.012 0.000 0.283 32 I C -2.011 173.863 176.117 -0.406 0.000 1.119 32 I CA -1.792 59.157 61.300 -0.586 0.000 1.419 32 I CB 0.203 37.548 38.000 -1.091 0.000 1.394 32 I HN -0.268 nan 8.210 nan 0.000 0.562 33 P HA -0.059 nan 4.420 nan 0.000 0.265 33 P C 0.053 177.288 177.300 -0.109 0.000 1.187 33 P CA 0.083 63.103 63.100 -0.134 0.000 0.766 33 P CB 0.429 32.093 31.700 -0.059 0.000 0.820 34 D N 1.312 121.661 120.400 -0.085 0.000 2.263 34 D HA -0.152 4.495 4.640 0.012 0.000 0.208 34 D C 1.041 177.335 176.300 -0.009 0.000 0.971 34 D CA 1.236 55.200 54.000 -0.060 0.000 0.867 34 D CB -0.201 40.571 40.800 -0.045 0.000 0.929 34 D HN 0.577 nan 8.370 nan 0.000 0.492 35 D N -1.105 119.302 120.400 0.011 0.000 2.339 35 D HA -0.089 4.558 4.640 0.012 0.000 0.217 35 D C 0.584 176.919 176.300 0.059 0.000 1.050 35 D CA -0.499 53.515 54.000 0.023 0.000 0.856 35 D CB -0.523 40.283 40.800 0.009 0.000 0.922 35 D HN 0.181 nan 8.370 nan 0.000 0.518 36 W N 2.545 123.765 121.300 -0.132 0.000 2.218 36 W HA 0.347 4.996 4.660 -0.018 0.000 0.326 36 W C -0.274 176.178 176.519 -0.112 0.000 1.276 36 W CA -0.331 56.932 57.345 -0.138 0.000 1.210 36 W CB 0.917 30.247 29.460 -0.216 0.000 1.143 36 W HN -0.123 nan 8.180 nan 0.000 0.563 37 V N 3.836 123.300 119.914 -0.751 0.000 3.102 37 V HA 0.436 4.564 4.120 0.012 0.000 0.312 37 V C -0.244 175.123 176.094 -1.212 0.000 1.135 37 V CA -1.891 59.998 62.300 -0.686 0.000 1.022 37 V CB 0.578 32.206 31.823 -0.325 0.000 1.056 37 V HN 0.830 nan 8.190 nan 0.000 0.436 38 C N 4.858 123.826 119.300 -0.552 0.000 2.523 38 C HA 0.253 4.721 4.460 0.012 0.000 0.406 38 C C -0.096 174.589 174.990 -0.509 0.000 1.449 38 C CA 0.140 58.942 59.018 -0.361 0.000 1.588 38 C CB 0.072 27.822 27.740 0.016 0.000 2.514 38 C HN 0.904 nan 8.230 nan 0.000 0.606 39 P HA -0.097 nan 4.420 nan 0.000 0.225 39 P C 1.331 178.451 177.300 -0.300 0.000 1.148 39 P CA 1.424 64.273 63.100 -0.419 0.000 0.779 39 P CB 0.010 31.506 31.700 -0.340 0.000 0.780 40 I N 0.043 120.424 120.570 -0.315 0.000 2.512 40 I HA -0.048 4.129 4.170 0.012 0.000 0.247 40 I C 2.559 178.609 176.117 -0.112 0.000 1.094 40 I CA 1.199 62.402 61.300 -0.161 0.000 1.427 40 I CB -1.656 36.292 38.000 -0.086 0.000 1.149 40 I HN 0.133 nan 8.210 nan 0.000 0.438 41 C N -0.236 118.998 119.300 -0.110 0.000 3.070 41 C HA 0.640 5.108 4.460 0.012 0.000 0.280 41 C C 1.719 176.656 174.990 -0.089 0.000 1.264 41 C CA 0.066 59.036 59.018 -0.080 0.000 1.690 41 C CB -0.149 27.557 27.740 -0.057 0.000 2.049 41 C HN 0.710 nan 8.230 nan 0.000 0.636 42 G N 1.081 109.804 108.800 -0.128 0.000 2.159 42 G HA2 0.091 4.058 3.960 0.012 0.000 0.256 42 G HA3 0.091 4.058 3.960 0.012 0.000 0.256 42 G C 0.272 175.119 174.900 -0.088 0.000 0.977 42 G CA 0.343 45.365 45.100 -0.129 0.000 0.652 42 G HN 1.572 nan 8.290 nan 0.000 0.531 43 A N 0.970 123.758 122.820 -0.053 0.000 2.462 43 A HA 0.660 4.987 4.320 0.012 0.000 0.243 43 A C -0.962 176.674 177.584 0.087 0.000 1.076 43 A CA -0.415 51.628 52.037 0.010 0.000 0.773 43 A CB 0.395 19.393 19.000 -0.003 0.000 1.010 43 A HN 0.249 nan 8.150 nan 0.000 0.493 44 P HA 0.149 nan 4.420 nan 0.000 0.273 44 P C 0.312 177.808 177.300 0.326 0.000 1.250 44 P CA -0.313 62.872 63.100 0.141 0.000 0.793 44 P CB 0.534 32.292 31.700 0.096 0.000 1.011 45 K N 0.335 120.917 120.400 0.303 0.000 2.211 45 K HA -0.134 4.194 4.320 0.012 0.000 0.204 45 K C 2.015 178.919 176.600 0.506 0.000 1.047 45 K CA 1.985 58.525 56.287 0.422 0.000 0.935 45 K CB -0.531 32.021 32.500 0.087 0.000 0.728 45 K HN 0.539 nan 8.250 nan 0.000 0.452 46 S N 1.155 117.041 115.700 0.309 0.000 2.440 46 S HA -0.125 4.352 4.470 0.012 0.000 0.238 46 S C 1.289 176.041 174.600 0.254 0.000 1.010 46 S CA 0.982 59.329 58.200 0.244 0.000 0.972 46 S CB -0.069 63.220 63.200 0.148 0.000 0.774 46 S HN 0.196 nan 8.310 nan 0.000 0.501 47 E N 0.419 120.793 120.200 0.290 0.000 2.437 47 E HA 0.330 4.688 4.350 0.012 0.000 0.189 47 E C -0.796 175.854 176.600 0.082 0.000 1.054 47 E CA -0.138 56.352 56.400 0.150 0.000 0.874 47 E CB -0.209 29.521 29.700 0.050 0.000 1.011 47 E HN 0.561 nan 8.360 nan 0.000 0.474 48 F N 0.922 120.981 119.950 0.182 0.000 2.425 48 F HA 0.330 4.858 4.527 0.001 0.000 0.331 48 F C 0.710 176.568 175.800 0.098 0.000 1.085 48 F CA -0.793 57.296 58.000 0.148 0.000 1.028 48 F CB 1.466 40.541 39.000 0.126 0.000 1.177 48 F HN -0.247 nan 8.300 nan 0.000 0.487 49 E N 2.575 122.905 120.200 0.217 0.000 2.234 49 E HA 0.237 4.594 4.350 0.012 0.000 0.266 49 E C -1.203 175.381 176.600 -0.028 0.000 0.877 49 E CA -0.952 55.505 56.400 0.096 0.000 0.758 49 E CB 1.539 31.256 29.700 0.028 0.000 1.170 49 E HN 0.541 nan 8.360 nan 0.000 0.415 50 K N 4.584 124.853 120.400 -0.217 0.000 2.350 50 K HA 0.205 4.532 4.320 0.012 0.000 0.279 50 K C -0.309 176.078 176.600 -0.355 0.000 1.027 50 K CA -0.215 55.666 56.287 -0.677 0.000 0.969 50 K CB 0.522 32.621 32.500 -0.669 0.000 0.954 50 K HN 0.483 nan 8.250 nan 0.000 0.474 51 L N 0.000 121.014 121.223 -0.349 0.000 2.949 51 L HA 0.000 4.347 4.340 0.012 0.000 0.249 51 L CA 0.000 54.728 54.840 -0.187 0.000 0.813 51 L CB 0.000 41.978 42.059 -0.134 0.000 0.961 51 L HN 0.000 nan 8.230 nan 0.000 0.502