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 3kir_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPTLV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YAGRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 K N -1.359 119.053 120.400 0.021 0.000 2.263 3 K HA 0.703 5.023 4.320 -0.000 0.000 0.249 3 K C 0.607 177.254 176.600 0.078 0.000 1.076 3 K CA -0.520 55.790 56.287 0.038 0.000 0.884 3 K CB 0.725 33.257 32.500 0.053 0.000 1.394 3 K HN 0.172 nan 8.250 nan 0.000 0.476 4 H N 0.078 119.149 119.070 0.001 0.000 2.524 4 H HA 0.054 4.610 4.556 -0.000 0.000 0.301 4 H C -1.335 173.993 175.328 0.001 0.000 1.033 4 H CA 0.379 56.428 56.048 0.001 0.000 1.179 4 H CB -0.522 29.240 29.762 0.001 0.000 1.446 4 H HN 0.410 nan 8.280 nan 0.000 0.617 5 P HA 0.056 nan 4.420 nan 0.000 0.271 5 P C -1.451 175.874 177.300 0.040 0.000 1.216 5 P CA 0.378 63.495 63.100 0.029 0.000 0.776 5 P CB 1.413 33.106 31.700 -0.012 0.000 0.881 6 V N 4.071 124.002 119.914 0.028 0.000 2.888 6 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 6 V C -2.187 173.916 176.094 0.015 0.000 1.114 6 V CA -1.491 60.824 62.300 0.024 0.000 0.940 6 V CB 2.106 33.947 31.823 0.030 0.000 1.021 6 V HN 0.620 nan 8.190 nan 0.000 0.426 7 P HA 0.192 nan 4.420 nan 0.000 0.267 7 P C 0.000 177.305 177.300 0.008 0.000 1.209 7 P CA -0.200 62.905 63.100 0.008 0.000 0.763 7 P CB 1.217 32.922 31.700 0.009 0.000 0.816 8 K N 2.154 122.558 120.400 0.006 0.000 2.288 8 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 8 K C 0.479 177.082 176.600 0.005 0.000 1.048 8 K CA 1.151 57.441 56.287 0.005 0.000 0.956 8 K CB 0.235 32.737 32.500 0.003 0.000 0.746 8 K HN 0.268 nan 8.250 nan 0.000 0.461 9 K N 0.540 120.942 120.400 0.004 0.000 2.523 9 K HA 0.136 4.456 4.320 -0.000 0.000 0.257 9 K C -1.484 175.118 176.600 0.003 0.000 0.932 9 K CA -0.755 55.534 56.287 0.003 0.000 0.812 9 K CB 1.765 34.266 32.500 0.002 0.000 1.326 9 K HN -0.036 nan 8.250 nan 0.000 0.433 10 K N 1.380 121.782 120.400 0.003 0.000 2.489 10 K HA 0.069 4.389 4.320 -0.000 0.000 0.278 10 K C -0.585 176.015 176.600 0.001 0.000 1.000 10 K CA 0.408 56.696 56.287 0.002 0.000 1.012 10 K CB 0.385 32.886 32.500 0.002 0.000 0.903 10 K HN 0.439 nan 8.250 nan 0.000 0.485 11 T N 3.178 117.732 114.554 0.001 0.000 2.834 11 T HA 0.032 4.382 4.350 -0.000 0.000 0.298 11 T C 0.106 174.804 174.700 -0.004 0.000 0.966 11 T CA -0.442 61.657 62.100 -0.001 0.000 1.141 11 T CB 0.683 69.550 68.868 -0.002 0.000 0.905 11 T HN 0.703 nan 8.240 nan 0.000 0.535 12 S N 3.065 118.763 115.700 -0.005 0.000 2.573 12 S HA 0.109 4.579 4.470 -0.000 0.000 0.277 12 S C 1.242 175.837 174.600 -0.010 0.000 1.346 12 S CA -0.672 57.524 58.200 -0.006 0.000 1.034 12 S CB 0.723 63.920 63.200 -0.006 0.000 0.879 12 S HN 0.685 nan 8.310 nan 0.000 0.528 13 K N 1.818 122.212 120.400 -0.010 0.000 2.103 13 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 13 K C 2.428 179.017 176.600 -0.018 0.000 1.048 13 K CA 1.473 57.752 56.287 -0.013 0.000 0.930 13 K CB -0.694 31.799 32.500 -0.012 0.000 0.716 13 K HN 0.753 nan 8.250 nan 0.000 0.444 14 A N 1.420 124.230 122.820 -0.016 0.000 1.877 14 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 14 A C 2.128 179.699 177.584 -0.021 0.000 1.186 14 A CA 1.579 53.605 52.037 -0.018 0.000 0.620 14 A CB -0.437 18.555 19.000 -0.014 0.000 0.822 14 A HN 0.217 nan 8.150 nan 0.000 0.443 15 R N -0.645 119.846 120.500 -0.016 0.000 2.148 15 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 15 R C 2.424 178.711 176.300 -0.022 0.000 1.088 15 R CA 1.199 57.290 56.100 -0.015 0.000 0.985 15 R CB -0.193 30.102 30.300 -0.008 0.000 0.880 15 R HN 0.629 nan 8.270 nan 0.000 0.451 16 R N 0.464 120.949 120.500 -0.025 0.000 2.062 16 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 16 R C 1.190 177.452 176.300 -0.062 0.000 1.136 16 R CA 2.094 58.173 56.100 -0.035 0.000 0.948 16 R CB -0.226 30.058 30.300 -0.027 0.000 0.845 16 R HN 0.138 nan 8.270 nan 0.000 0.430 17 D N 0.636 121.002 120.400 -0.057 0.000 2.144 17 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 17 D C 1.788 178.036 176.300 -0.086 0.000 0.984 17 D CA 1.511 55.467 54.000 -0.074 0.000 0.834 17 D CB -0.269 40.500 40.800 -0.051 0.000 0.955 17 D HN 0.459 nan 8.370 nan 0.000 0.465 18 A N 0.976 123.759 122.820 -0.061 0.000 1.972 18 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 18 A C 2.156 179.710 177.584 -0.050 0.000 1.169 18 A CA 1.249 53.254 52.037 -0.053 0.000 0.635 18 A CB -0.499 18.484 19.000 -0.028 0.000 0.810 18 A HN 0.118 nan 8.150 nan 0.000 0.446 19 R N -0.143 120.324 120.500 -0.055 0.000 2.148 19 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 19 R C 1.453 177.674 176.300 -0.132 0.000 1.103 19 R CA 1.124 57.204 56.100 -0.034 0.000 0.983 19 R CB -0.146 30.129 30.300 -0.041 0.000 0.874 19 R HN 0.492 nan 8.270 nan 0.000 0.451 20 R N 0.339 120.651 120.500 -0.314 0.000 2.320 20 R HA 0.039 4.379 4.340 -0.000 0.000 0.211 20 R C 1.921 178.091 176.300 -0.216 0.000 0.931 20 R CA 0.580 56.297 56.100 -0.639 0.000 1.071 20 R CB 0.288 30.220 30.300 -0.613 0.000 1.025 20 R HN 0.264 nan 8.270 nan 0.000 0.495 21 S N 0.327 115.932 115.700 -0.158 0.000 2.419 21 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 21 S C 1.336 175.788 174.600 -0.247 0.000 1.019 21 S CA 0.935 59.000 58.200 -0.226 0.000 0.982 21 S CB -0.291 62.704 63.200 -0.342 0.000 0.789 21 S HN 0.467 nan 8.310 nan 0.000 0.490 22 H N -0.779 118.342 119.070 0.085 0.000 2.551 22 H HA 0.203 4.759 4.556 -0.000 0.000 0.271 22 H C 1.075 176.525 175.328 0.202 0.000 0.984 22 H CA 0.503 56.627 56.048 0.126 0.000 1.164 22 H CB -0.175 29.657 29.762 0.118 0.000 1.437 22 H HN 0.502 nan 8.280 nan 0.000 0.550 23 H N 1.421 120.542 119.070 0.086 0.000 2.524 23 H HA 0.152 4.708 4.556 -0.000 0.000 0.282 23 H C 1.150 176.497 175.328 0.032 0.000 1.016 23 H CA 0.284 56.364 56.048 0.054 0.000 1.270 23 H CB -0.227 29.557 29.762 0.037 0.000 1.394 23 H HN 0.297 nan 8.280 nan 0.000 0.568 24 A N 0.942 123.843 122.820 0.136 0.000 2.603 24 A HA 0.002 4.322 4.320 -0.000 0.000 0.235 24 A C 0.385 177.999 177.584 0.050 0.000 1.035 24 A CA 0.088 52.167 52.037 0.070 0.000 0.755 24 A CB -0.281 18.743 19.000 0.041 0.000 0.954 24 A HN 0.408 nan 8.150 nan 0.000 0.511 25 L N 1.856 123.099 121.223 0.035 0.000 2.350 25 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 25 L C 0.816 177.697 176.870 0.018 0.000 1.099 25 L CA -0.184 54.669 54.840 0.021 0.000 0.808 25 L CB 1.540 43.608 42.059 0.016 0.000 1.149 25 L HN 0.788 nan 8.230 nan 0.000 0.442 26 T N 4.572 119.134 114.554 0.014 0.000 2.744 26 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 26 T C -2.160 172.546 174.700 0.010 0.000 0.957 26 T CA -1.197 60.911 62.100 0.013 0.000 1.002 26 T CB 0.907 69.782 68.868 0.013 0.000 0.919 26 T HN 0.356 nan 8.240 nan 0.000 0.468 27 P HA 0.194 nan 4.420 nan 0.000 0.266 27 P C -2.347 174.959 177.300 0.010 0.000 1.193 27 P CA -0.888 62.218 63.100 0.010 0.000 0.770 27 P CB -0.040 31.666 31.700 0.009 0.000 0.836 28 P HA 0.046 nan 4.420 nan 0.000 0.276 28 P C -0.455 176.852 177.300 0.013 0.000 1.235 28 P CA -0.195 62.911 63.100 0.010 0.000 0.772 28 P CB 0.419 32.125 31.700 0.010 0.000 0.871 29 T N 2.385 116.949 114.554 0.016 0.000 2.779 29 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 29 T C -0.068 174.644 174.700 0.020 0.000 0.938 29 T CA -0.425 61.686 62.100 0.019 0.000 1.119 29 T CB -0.178 68.705 68.868 0.025 0.000 0.891 29 T HN 0.269 nan 8.240 nan 0.000 0.526 30 L N 3.667 124.899 121.223 0.016 0.000 2.371 30 L HA 0.846 5.186 4.340 -0.000 0.000 0.262 30 L C -0.378 176.497 176.870 0.008 0.000 1.006 30 L CA -1.501 53.346 54.840 0.012 0.000 0.818 30 L CB 2.462 44.527 42.059 0.010 0.000 1.354 30 L HN 0.736 nan 8.230 nan 0.000 0.415 31 V N -0.978 118.937 119.914 0.003 0.000 3.007 31 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 31 V C -2.839 173.254 176.094 -0.001 0.000 1.120 31 V CA -2.536 59.762 62.300 -0.002 0.000 0.980 31 V CB 1.891 33.705 31.823 -0.015 0.000 1.033 31 V HN 0.474 nan 8.190 nan 0.000 0.429 32 P HA 0.223 nan 4.420 nan 0.000 0.271 32 P C -0.367 176.937 177.300 0.007 0.000 1.216 32 P CA -0.078 63.024 63.100 0.004 0.000 0.771 32 P CB 0.516 32.218 31.700 0.004 0.000 0.864 33 C N 7.214 126.521 119.300 0.012 0.000 2.520 33 C HA 0.237 4.697 4.460 -0.000 0.000 0.369 33 C C -1.883 173.122 174.990 0.025 0.000 1.244 33 C CA -2.179 56.854 59.018 0.024 0.000 1.677 33 C CB -1.082 26.675 27.740 0.029 0.000 2.324 33 C HN 0.449 nan 8.230 nan 0.000 0.557 34 P HA 0.145 nan 4.420 nan 0.000 0.263 34 P C -0.385 176.921 177.300 0.009 0.000 1.247 34 P CA 1.255 64.371 63.100 0.025 0.000 0.876 34 P CB 0.219 31.946 31.700 0.044 0.000 0.928 35 E N 1.451 121.644 120.200 -0.012 0.000 5.309 35 E HA -0.011 4.339 4.350 -0.000 0.000 0.231 35 E C -0.352 176.234 176.600 -0.023 0.000 1.088 35 E CA 0.223 56.600 56.400 -0.037 0.000 1.293 35 E CB -1.678 27.977 29.700 -0.075 0.000 1.008 35 E HN 0.958 nan 8.360 nan 0.000 0.391 36 C N -1.163 118.127 119.300 -0.017 0.000 0.178 36 C HA 0.001 4.461 4.460 -0.000 0.000 0.018 36 C C 1.726 176.714 174.990 -0.003 0.000 0.172 36 C CA -0.224 58.787 59.018 -0.011 0.000 0.499 36 C CB -0.560 27.175 27.740 -0.009 0.000 3.212 36 C HN 0.779 nan 8.230 nan 0.000 1.118 37 K N 2.804 123.202 120.400 -0.003 0.000 2.009 37 K HA 0.195 4.515 4.320 -0.000 0.000 0.210 37 K C 1.154 177.756 176.600 0.003 0.000 1.049 37 K CA 1.748 58.034 56.287 -0.001 0.000 0.929 37 K CB -0.616 31.883 32.500 -0.001 0.000 0.714 37 K HN 2.322 nan 8.250 nan 0.000 0.440 38 A N 1.940 124.762 122.820 0.004 0.000 2.632 38 A HA -0.034 4.286 4.320 -0.000 0.000 0.231 38 A C 0.192 177.782 177.584 0.009 0.000 1.027 38 A CA 0.612 52.652 52.037 0.006 0.000 0.759 38 A CB -0.231 18.774 19.000 0.008 0.000 0.939 38 A HN 0.434 nan 8.150 nan 0.000 0.505 39 M N 1.842 121.447 119.600 0.008 0.000 2.598 39 M HA 0.540 5.020 4.480 -0.000 0.000 0.317 39 M C 0.172 176.478 176.300 0.010 0.000 1.201 39 M CA -0.409 54.896 55.300 0.008 0.000 0.971 39 M CB 2.009 34.612 32.600 0.007 0.000 1.657 39 M HN 0.871 nan 8.290 nan 0.000 0.470 40 K N 0.826 121.231 120.400 0.008 0.000 2.555 40 K HA 0.667 4.987 4.320 -0.000 0.000 0.279 40 K C -3.240 173.363 176.600 0.005 0.000 0.986 40 K CA -1.702 54.590 56.287 0.008 0.000 0.880 40 K CB 1.928 34.434 32.500 0.011 0.000 1.474 40 K HN 0.232 nan 8.250 nan 0.000 0.433 41 P HA 0.148 nan 4.420 nan 0.000 0.274 41 P C -2.423 174.884 177.300 0.010 0.000 1.231 41 P CA -1.094 62.017 63.100 0.018 0.000 0.790 41 P CB 0.161 31.876 31.700 0.025 0.000 0.951 42 P HA -0.069 nan 4.420 nan 0.000 0.271 42 P C 0.312 177.618 177.300 0.010 0.000 1.233 42 P CA 0.567 63.637 63.100 -0.050 0.000 0.789 42 P CB -0.079 31.625 31.700 0.007 0.000 0.951 43 H N -3.060 115.975 119.070 -0.058 0.000 3.047 43 H HA -0.114 4.442 4.556 -0.000 0.000 0.263 43 H C 0.041 175.317 175.328 -0.088 0.000 1.168 43 H CA 1.397 57.397 56.048 -0.080 0.000 1.152 43 H CB -2.514 27.214 29.762 -0.057 0.000 1.278 43 H HN 0.582 nan 8.280 nan 0.000 0.339 44 T N -2.237 112.297 114.554 -0.033 0.000 2.893 44 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 44 T C 0.346 175.010 174.700 -0.059 0.000 1.028 44 T CA -0.875 61.208 62.100 -0.029 0.000 0.995 44 T CB 3.114 71.983 68.868 0.003 0.000 1.051 44 T HN 0.000 nan 8.240 nan 0.000 0.470 45 V N 1.967 121.860 119.914 -0.035 0.000 2.353 45 V HA 0.295 4.415 4.120 -0.000 0.000 0.264 45 V C 0.476 176.598 176.094 0.047 0.000 1.049 45 V CA -0.779 61.531 62.300 0.018 0.000 0.896 45 V CB 0.141 31.996 31.823 0.053 0.000 1.025 45 V HN 1.177 nan 8.190 nan 0.000 0.475 46 C N 9.208 128.542 119.300 0.056 0.000 2.307 46 C HA 0.498 4.958 4.460 -0.000 0.000 0.340 46 C C -0.112 174.908 174.990 0.049 0.000 1.275 46 C CA -1.860 57.184 59.018 0.044 0.000 1.811 46 C CB 1.309 29.067 27.740 0.031 0.000 2.372 46 C HN 0.781 nan 8.230 nan 0.000 0.531 47 P HA -0.190 nan 4.420 nan 0.000 0.219 47 P C 0.269 177.584 177.300 0.025 0.000 1.145 47 P CA 1.509 64.628 63.100 0.032 0.000 0.813 47 P CB -0.029 31.686 31.700 0.024 0.000 0.771 48 E N -0.222 119.993 120.200 0.024 0.000 2.515 48 E HA 0.162 4.512 4.350 -0.000 0.000 0.315 48 E C 0.483 177.093 176.600 0.017 0.000 1.523 48 E CA 0.172 56.582 56.400 0.017 0.000 1.704 48 E CB -1.082 28.627 29.700 0.014 0.000 1.395 48 E HN 0.448 nan 8.360 nan 0.000 0.490 49 C N -2.912 116.399 119.300 0.018 0.000 5.844 49 C HA 0.025 4.485 4.460 -0.000 0.000 0.213 49 C C 1.109 176.112 174.990 0.022 0.000 1.062 49 C CA -0.650 58.374 59.018 0.011 0.000 1.335 49 C CB -1.791 25.952 27.740 0.005 0.000 2.172 49 C HN 0.806 nan 8.230 nan 0.000 0.670 50 G N 1.386 110.211 108.800 0.042 0.000 2.581 50 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.289 50 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.289 50 G C -0.247 174.731 174.900 0.129 0.000 1.303 50 G CA 1.235 46.377 45.100 0.070 0.000 0.931 50 G HN 2.185 nan 8.290 nan 0.000 0.555 51 Y N -1.206 119.116 120.300 0.036 0.000 2.641 51 Y HA 0.630 5.180 4.550 -0.000 0.000 0.108 51 Y C 0.944 176.897 175.900 0.088 0.000 0.887 51 Y CA 0.355 58.489 58.100 0.058 0.000 1.812 51 Y CB -0.090 38.413 38.460 0.073 0.000 1.148 51 Y HN 0.699 nan 8.280 nan 0.000 0.271 52 Y N 2.584 122.091 120.300 -1.322 0.000 2.685 52 Y HA 0.734 5.284 4.550 -0.000 0.000 0.339 52 Y C -0.145 175.498 175.900 -0.428 0.000 0.961 52 Y CA -0.402 57.098 58.100 -1.001 0.000 1.330 52 Y CB -0.013 37.565 38.460 -1.470 0.000 1.269 52 Y HN 0.664 nan 8.280 nan 0.000 0.566 53 A N -0.564 122.245 122.820 -0.019 0.000 3.456 53 A HA 0.573 4.893 4.320 -0.000 0.000 0.078 53 A C -0.320 177.284 177.584 0.034 0.000 1.411 53 A CA -0.151 51.917 52.037 0.050 0.000 2.172 53 A CB -0.541 18.508 19.000 0.081 0.000 2.311 53 A HN 0.443 nan 8.150 nan 0.000 1.006 54 G N -0.491 108.340 108.800 0.051 0.000 2.468 54 G HA2 0.559 4.519 3.960 -0.000 0.000 0.315 54 G HA3 0.559 4.519 3.960 -0.000 0.000 0.315 54 G C -0.247 174.683 174.900 0.050 0.000 1.203 54 G CA -0.081 45.044 45.100 0.040 0.000 0.962 54 G HN 0.595 nan 8.290 nan 0.000 0.476 55 R N 0.984 121.510 120.500 0.043 0.000 4.142 55 R HA 0.445 4.785 4.340 -0.000 0.000 0.135 55 R C 0.254 176.572 176.300 0.029 0.000 0.823 55 R CA -0.002 56.125 56.100 0.045 0.000 0.963 55 R CB -0.336 30.000 30.300 0.061 0.000 1.474 55 R HN 0.597 nan 8.270 nan 0.000 0.460 56 K N 0.000 120.414 120.400 0.024 0.000 2.780 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 56 K CA 0.000 56.296 56.287 0.015 0.000 0.838 56 K CB 0.000 32.507 32.500 0.011 0.000 1.064 56 K HN 0.000 nan 8.250 nan 0.000 0.543