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 3kno_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 1.829 122.231 120.400 0.004 0.000 2.327 2 K HA -0.041 4.279 4.320 -0.000 0.000 0.254 2 K C -0.450 176.156 176.600 0.010 0.000 1.251 2 K CA 0.465 56.753 56.287 0.001 0.000 1.261 2 K CB -0.437 32.061 32.500 -0.004 0.000 0.766 2 K HN 0.336 nan 8.250 nan 0.000 0.510 3 R N 1.224 121.734 120.500 0.017 0.000 2.607 3 R HA 0.083 4.423 4.340 -0.000 0.000 0.261 3 R C 1.755 178.084 176.300 0.047 0.000 1.051 3 R CA -0.358 55.765 56.100 0.038 0.000 1.110 3 R CB 0.659 30.993 30.300 0.056 0.000 1.158 3 R HN 0.667 nan 8.270 nan 0.000 0.543 4 T N -0.157 114.445 114.554 0.079 0.000 2.652 4 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 4 T C 0.425 175.224 174.700 0.165 0.000 1.039 4 T CA 0.798 62.963 62.100 0.108 0.000 1.153 4 T CB -0.060 68.881 68.868 0.121 0.000 0.863 4 T HN 0.570 nan 8.240 nan 0.000 0.428 5 W N 3.209 124.517 121.300 0.013 0.000 2.507 5 W HA 0.324 4.984 4.660 0.000 0.000 0.334 5 W C -1.040 175.488 176.519 0.016 0.000 1.165 5 W CA -0.866 56.489 57.345 0.017 0.000 1.460 5 W CB 0.199 29.668 29.460 0.015 0.000 1.404 5 W HN 0.316 nan 8.180 nan 0.000 0.435 6 Q N 7.991 127.387 119.800 -0.673 0.000 2.508 6 Q HA 0.215 4.555 4.340 -0.000 0.000 0.247 6 Q C -1.837 173.615 176.000 -0.913 0.000 1.047 6 Q CA -1.698 53.726 55.803 -0.632 0.000 0.783 6 Q CB 1.105 29.660 28.738 -0.305 0.000 1.172 6 Q HN 0.403 nan 8.270 nan 0.000 0.515 7 P HA -0.073 nan 4.420 nan 0.000 0.263 7 P C -0.514 176.580 177.300 -0.344 0.000 1.175 7 P CA 0.384 63.045 63.100 -0.731 0.000 0.761 7 P CB 0.681 32.211 31.700 -0.283 0.000 0.794 8 N N 1.824 120.401 118.700 -0.205 0.000 2.839 8 N HA 0.099 4.839 4.740 -0.000 0.000 0.258 8 N C 0.833 176.338 175.510 -0.008 0.000 1.150 8 N CA -0.660 52.334 53.050 -0.093 0.000 0.957 8 N CB 1.054 39.474 38.487 -0.111 0.000 1.560 8 N HN 0.097 nan 8.380 nan 0.000 0.588 9 R N 1.632 122.143 120.500 0.019 0.000 2.080 9 R HA -0.169 4.170 4.340 -0.000 0.000 0.236 9 R C 2.140 178.465 176.300 0.043 0.000 1.137 9 R CA 1.816 57.946 56.100 0.050 0.000 0.943 9 R CB -0.179 30.146 30.300 0.043 0.000 0.846 9 R HN 0.579 nan 8.270 nan 0.000 0.431 10 R N 1.222 121.734 120.500 0.019 0.000 2.103 10 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 10 R C 2.108 178.412 176.300 0.007 0.000 1.142 10 R CA 2.078 58.185 56.100 0.013 0.000 0.960 10 R CB -0.123 30.178 30.300 0.000 0.000 0.858 10 R HN -0.069 nan 8.270 nan 0.000 0.439 11 K N 0.884 121.283 120.400 -0.003 0.000 1.969 11 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 11 K C 2.118 178.719 176.600 0.001 0.000 1.048 11 K CA 2.247 58.525 56.287 -0.014 0.000 0.948 11 K CB -0.507 31.977 32.500 -0.027 0.000 0.726 11 K HN 0.168 nan 8.250 nan 0.000 0.442 12 R N -0.305 120.237 120.500 0.071 0.000 2.134 12 R HA -0.249 4.091 4.340 -0.000 0.000 0.248 12 R C 2.097 178.457 176.300 0.100 0.000 1.143 12 R CA 2.060 58.254 56.100 0.156 0.000 0.957 12 R CB -0.656 29.794 30.300 0.249 0.000 0.867 12 R HN 0.386 nan 8.270 nan 0.000 0.441 13 A N 0.842 123.708 122.820 0.076 0.000 1.855 13 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 13 A C 1.910 179.513 177.584 0.032 0.000 1.191 13 A CA 1.444 53.522 52.037 0.069 0.000 0.613 13 A CB -0.339 18.697 19.000 0.061 0.000 0.829 13 A HN 0.197 nan 8.150 nan 0.000 0.442 14 K N -0.409 119.992 120.400 0.002 0.000 2.209 14 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 14 K C 1.807 178.369 176.600 -0.064 0.000 1.048 14 K CA 1.714 57.989 56.287 -0.021 0.000 0.940 14 K CB -0.587 31.899 32.500 -0.024 0.000 0.729 14 K HN 0.536 nan 8.250 nan 0.000 0.451 15 T N -0.369 114.107 114.554 -0.131 0.000 2.983 15 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 15 T C 1.034 175.523 174.700 -0.351 0.000 1.037 15 T CA 0.627 62.546 62.100 -0.302 0.000 1.142 15 T CB 0.080 68.641 68.868 -0.512 0.000 0.876 15 T HN 0.251 nan 8.240 nan 0.000 0.455 16 H N 0.160 119.263 119.070 0.055 0.000 2.785 16 H HA 0.409 4.965 4.556 -0.000 0.000 0.268 16 H C 1.187 176.552 175.328 0.062 0.000 1.153 16 H CA -0.546 55.533 56.048 0.051 0.000 1.111 16 H CB -0.183 29.614 29.762 0.058 0.000 1.633 16 H HN 0.282 nan 8.280 nan 0.000 0.576 17 G N 0.244 109.120 108.800 0.127 0.000 2.690 17 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.239 17 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.239 17 G C 0.751 175.737 174.900 0.142 0.000 1.233 17 G CA -0.312 44.869 45.100 0.135 0.000 0.847 17 G HN 0.270 nan 8.290 nan 0.000 0.588 18 F N 0.549 120.528 119.950 0.049 0.000 2.084 18 F HA -0.024 4.503 4.527 -0.000 0.000 0.296 18 F C 2.834 178.653 175.800 0.031 0.000 1.111 18 F CA 1.582 59.606 58.000 0.040 0.000 1.224 18 F CB -0.059 38.961 39.000 0.033 0.000 0.991 18 F HN 0.405 nan 8.300 nan 0.000 0.471 19 R N 0.374 120.870 120.500 -0.007 0.000 2.127 19 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 19 R C 2.419 178.635 176.300 -0.141 0.000 1.134 19 R CA 1.141 57.176 56.100 -0.109 0.000 0.975 19 R CB -0.912 29.421 30.300 0.053 0.000 0.865 19 R HN 0.441 nan 8.270 nan 0.000 0.447 20 A N 1.347 124.124 122.820 -0.073 0.000 1.902 20 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 20 A C 2.002 179.531 177.584 -0.092 0.000 1.181 20 A CA 1.166 53.168 52.037 -0.059 0.000 0.623 20 A CB -0.245 18.743 19.000 -0.021 0.000 0.818 20 A HN 0.122 nan 8.150 nan 0.000 0.443 21 R N -1.004 119.414 120.500 -0.136 0.000 2.115 21 R HA 0.039 4.379 4.340 -0.000 0.000 0.230 21 R C 1.576 177.765 176.300 -0.185 0.000 1.111 21 R CA 0.895 56.912 56.100 -0.139 0.000 0.976 21 R CB -0.581 29.635 30.300 -0.140 0.000 0.870 21 R HN 0.444 nan 8.270 nan 0.000 0.445 22 M N 0.431 119.857 119.600 -0.290 0.000 2.619 22 M HA 0.014 4.494 4.480 -0.000 0.000 0.251 22 M C 1.684 177.906 176.300 -0.131 0.000 1.106 22 M CA 0.928 56.082 55.300 -0.243 0.000 1.086 22 M CB -0.438 31.958 32.600 -0.340 0.000 1.465 22 M HN 0.075 nan 8.290 nan 0.000 0.506 23 R N -0.633 119.806 120.500 -0.102 0.000 2.048 23 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 23 R C 1.186 177.457 176.300 -0.049 0.000 1.163 23 R CA 0.883 56.946 56.100 -0.062 0.000 0.956 23 R CB -0.819 29.452 30.300 -0.049 0.000 0.849 23 R HN 0.212 nan 8.270 nan 0.000 0.435 24 T N 2.972 117.498 114.554 -0.045 0.000 2.916 24 T HA 0.070 4.420 4.350 -0.000 0.000 0.303 24 T C -1.608 173.073 174.700 -0.032 0.000 1.025 24 T CA -1.804 60.276 62.100 -0.032 0.000 1.142 24 T CB 1.140 69.993 68.868 -0.024 0.000 0.947 24 T HN 0.048 nan 8.240 nan 0.000 0.544 25 P HA 0.056 nan 4.420 nan 0.000 0.223 25 P C 1.424 178.715 177.300 -0.015 0.000 1.151 25 P CA 0.918 64.006 63.100 -0.019 0.000 0.787 25 P CB -0.128 31.565 31.700 -0.013 0.000 0.788 26 G N 0.227 109.019 108.800 -0.012 0.000 2.430 26 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 26 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 26 G C 1.807 176.702 174.900 -0.008 0.000 1.146 26 G CA 0.719 45.815 45.100 -0.006 0.000 0.793 26 G HN 0.345 nan 8.290 nan 0.000 0.537 27 G N 0.808 109.598 108.800 -0.017 0.000 2.433 27 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 27 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 27 G C 1.873 176.753 174.900 -0.034 0.000 1.186 27 G CA 0.776 45.861 45.100 -0.025 0.000 0.779 27 G HN 0.396 nan 8.290 nan 0.000 0.543 28 R N 0.289 120.761 120.500 -0.045 0.000 2.112 28 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 28 R C 2.576 178.868 176.300 -0.014 0.000 1.137 28 R CA 1.728 57.803 56.100 -0.042 0.000 0.944 28 R CB -0.364 29.914 30.300 -0.037 0.000 0.857 28 R HN 0.330 nan 8.270 nan 0.000 0.435 29 K N 0.645 121.040 120.400 -0.008 0.000 2.218 29 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 29 K C 1.817 178.421 176.600 0.007 0.000 1.046 29 K CA 1.223 57.510 56.287 0.001 0.000 0.933 29 K CB 0.083 32.583 32.500 0.001 0.000 0.728 29 K HN 0.016 nan 8.250 nan 0.000 0.454 30 V N 1.193 121.110 119.914 0.006 0.000 2.244 30 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 30 V C 2.265 178.374 176.094 0.025 0.000 1.042 30 V CA 1.656 63.964 62.300 0.014 0.000 1.006 30 V CB -0.473 31.359 31.823 0.015 0.000 0.641 30 V HN 0.292 nan 8.190 nan 0.000 0.446 31 L N 0.079 121.319 121.223 0.029 0.000 1.944 31 L HA -0.254 4.086 4.340 -0.000 0.000 0.218 31 L C 2.706 179.608 176.870 0.052 0.000 1.075 31 L CA 2.175 57.050 54.840 0.058 0.000 0.767 31 L CB -0.983 41.117 42.059 0.068 0.000 0.890 31 L HN 0.289 nan 8.230 nan 0.000 0.434 32 K N 0.662 121.085 120.400 0.039 0.000 2.207 32 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 32 K C 2.102 178.720 176.600 0.030 0.000 1.046 32 K CA 1.865 58.173 56.287 0.034 0.000 0.929 32 K CB -0.104 32.409 32.500 0.022 0.000 0.720 32 K HN 0.365 nan 8.250 nan 0.000 0.463 33 R N -0.733 119.783 120.500 0.026 0.000 2.189 33 R HA 0.102 4.442 4.340 -0.000 0.000 0.203 33 R C 2.402 178.718 176.300 0.026 0.000 1.012 33 R CA 0.280 56.393 56.100 0.022 0.000 1.015 33 R CB 0.060 30.368 30.300 0.015 0.000 0.938 33 R HN 0.148 nan 8.270 nan 0.000 0.472 34 R N 0.310 120.831 120.500 0.034 0.000 2.148 34 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 34 R C 2.064 178.393 176.300 0.049 0.000 1.088 34 R CA 0.912 57.035 56.100 0.038 0.000 0.985 34 R CB 0.045 30.374 30.300 0.048 0.000 0.880 34 R HN 0.155 nan 8.270 nan 0.000 0.451 35 R N 0.876 121.407 120.500 0.052 0.000 2.075 35 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 35 R C 2.213 178.541 176.300 0.046 0.000 1.114 35 R CA 1.229 57.362 56.100 0.055 0.000 0.972 35 R CB -0.197 30.136 30.300 0.055 0.000 0.869 35 R HN 0.355 nan 8.270 nan 0.000 0.437 36 Q N 1.276 121.097 119.800 0.036 0.000 2.561 36 Q HA -0.123 4.217 4.340 -0.000 0.000 0.217 36 Q C 1.415 177.432 176.000 0.029 0.000 0.980 36 Q CA 1.378 57.199 55.803 0.029 0.000 0.927 36 Q CB 0.056 28.807 28.738 0.022 0.000 0.980 36 Q HN 0.157 nan 8.270 nan 0.000 0.525 37 K N 0.063 120.482 120.400 0.032 0.000 2.374 37 K HA 0.155 4.475 4.320 -0.000 0.000 0.202 37 K C 0.155 176.781 176.600 0.043 0.000 1.040 37 K CA 0.488 56.791 56.287 0.028 0.000 1.085 37 K CB 0.402 32.911 32.500 0.016 0.000 0.873 37 K HN 0.328 nan 8.250 nan 0.000 0.539 38 G N 3.118 111.956 108.800 0.063 0.000 2.374 38 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.289 38 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.289 38 G C -0.766 174.223 174.900 0.148 0.000 1.004 38 G CA 0.028 45.191 45.100 0.105 0.000 1.292 38 G HN 0.145 nan 8.290 nan 0.000 0.502 39 R N -0.411 120.169 120.500 0.133 0.000 2.297 39 R HA 0.288 4.628 4.340 -0.000 0.000 0.308 39 R C 0.870 177.337 176.300 0.279 0.000 1.029 39 R CA -1.111 55.076 56.100 0.144 0.000 0.929 39 R CB 0.556 30.904 30.300 0.079 0.000 1.046 39 R HN 0.405 nan 8.270 nan 0.000 0.461 40 W N 1.726 123.023 121.300 -0.005 0.000 2.632 40 W HA -0.000 4.660 4.660 -0.000 0.000 0.248 40 W C 0.485 177.000 176.519 -0.006 0.000 1.259 40 W CA 0.393 57.733 57.345 -0.007 0.000 1.288 40 W CB -0.142 29.312 29.460 -0.010 0.000 1.136 40 W HN 0.212 nan 8.180 nan 0.000 0.640 41 R N -0.439 120.184 120.500 0.204 0.000 2.604 41 R HA 0.295 4.635 4.340 -0.000 0.000 0.281 41 R C 0.463 176.821 176.300 0.098 0.000 1.020 41 R CA -0.567 55.606 56.100 0.122 0.000 0.899 41 R CB 1.626 31.985 30.300 0.098 0.000 1.205 41 R HN -0.120 nan 8.270 nan 0.000 0.450 42 L N 0.065 121.348 121.223 0.101 0.000 2.575 42 L HA 0.321 4.661 4.340 -0.000 0.000 0.228 42 L C 0.135 177.081 176.870 0.126 0.000 1.075 42 L CA 0.456 55.366 54.840 0.116 0.000 0.867 42 L CB 0.946 43.101 42.059 0.160 0.000 1.097 42 L HN 0.507 nan 8.230 nan 0.000 0.485 43 T N -0.006 114.623 114.554 0.126 0.000 2.912 43 T HA 0.393 4.743 4.350 -0.000 0.000 0.299 43 T C -2.560 172.196 174.700 0.094 0.000 1.052 43 T CA -1.103 61.077 62.100 0.133 0.000 0.996 43 T CB 2.374 71.362 68.868 0.200 0.000 1.070 43 T HN -0.277 nan 8.240 nan 0.000 0.465 44 P HA 0.268 nan 4.420 nan 0.000 0.262 44 P C -0.817 176.530 177.300 0.079 0.000 1.199 44 P CA -0.174 62.962 63.100 0.060 0.000 0.763 44 P CB 0.135 31.874 31.700 0.066 0.000 0.790 45 A N 3.922 126.779 122.820 0.061 0.000 2.524 45 A HA 0.431 4.751 4.320 -0.000 0.000 0.250 45 A C -0.103 177.522 177.584 0.068 0.000 1.078 45 A CA 0.326 52.399 52.037 0.060 0.000 0.761 45 A CB -0.270 18.761 19.000 0.052 0.000 1.012 45 A HN 0.410 nan 8.150 nan 0.000 0.500 46 V N 2.878 122.834 119.914 0.069 0.000 2.823 46 V HA 0.536 4.656 4.120 -0.000 0.000 0.296 46 V C -0.360 175.769 176.094 0.057 0.000 1.250 46 V CA -0.977 61.366 62.300 0.072 0.000 0.939 46 V CB 1.345 33.225 31.823 0.095 0.000 1.062 46 V HN 1.271 nan 8.190 nan 0.000 0.433 47 R N 3.212 123.740 120.500 0.047 0.000 2.981 47 R HA 0.945 5.285 4.340 -0.000 0.000 0.228 47 R C -0.556 175.765 176.300 0.034 0.000 1.421 47 R CA -0.906 55.215 56.100 0.036 0.000 1.073 47 R CB 0.922 31.238 30.300 0.027 0.000 1.568 47 R HN 0.408 nan 8.270 nan 0.000 0.514 48 K N -1.288 119.128 120.400 0.026 0.000 2.307 48 K HA 0.874 5.194 4.320 -0.000 0.000 0.239 48 K C -0.147 176.464 176.600 0.018 0.000 1.083 48 K CA -0.455 55.846 56.287 0.023 0.000 0.913 48 K CB 1.207 33.720 32.500 0.021 0.000 1.322 48 K HN 0.856 nan 8.250 nan 0.000 0.514 49 R N 0.000 120.509 120.500 0.016 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535