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 3ohz_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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.416 122.824 120.400 0.014 0.000 2.401 2 K HA 0.046 4.366 4.320 -0.000 0.000 0.267 2 K C -0.126 176.490 176.600 0.027 0.000 1.140 2 K CA 0.499 56.795 56.287 0.015 0.000 1.199 2 K CB 0.063 32.568 32.500 0.008 0.000 0.822 2 K HN 0.335 nan 8.250 nan 0.000 0.488 3 R N 0.735 121.258 120.500 0.040 0.000 2.524 3 R HA 0.198 4.538 4.340 -0.000 0.000 0.236 3 R C 1.558 177.906 176.300 0.081 0.000 1.240 3 R CA -0.023 56.113 56.100 0.060 0.000 1.111 3 R CB -0.100 30.245 30.300 0.075 0.000 1.436 3 R HN 0.779 nan 8.270 nan 0.000 0.573 4 T N -3.510 111.113 114.554 0.116 0.000 3.043 4 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 4 T C 0.665 175.513 174.700 0.247 0.000 1.094 4 T CA 0.057 62.243 62.100 0.143 0.000 1.127 4 T CB 0.139 69.088 68.868 0.136 0.000 0.905 4 T HN 0.526 nan 8.240 nan 0.000 0.490 5 W N 2.716 124.023 121.300 0.012 0.000 2.308 5 W HA 0.398 5.058 4.660 0.000 0.000 0.311 5 W C -1.092 175.436 176.519 0.015 0.000 1.088 5 W CA -0.901 56.454 57.345 0.016 0.000 1.309 5 W CB 0.746 30.213 29.460 0.013 0.000 1.229 5 W HN 0.122 nan 8.180 nan 0.000 0.427 6 Q N 6.562 126.044 119.800 -0.531 0.000 2.674 6 Q HA 0.258 4.598 4.340 -0.000 0.000 0.249 6 Q C -2.228 173.305 176.000 -0.777 0.000 1.011 6 Q CA -1.681 53.833 55.803 -0.482 0.000 0.734 6 Q CB 1.277 29.872 28.738 -0.238 0.000 1.201 6 Q HN 0.341 nan 8.270 nan 0.000 0.498 7 P HA 0.145 nan 4.420 nan 0.000 0.268 7 P C -0.464 176.588 177.300 -0.413 0.000 1.205 7 P CA -0.000 62.570 63.100 -0.883 0.000 0.771 7 P CB 0.607 32.073 31.700 -0.389 0.000 0.858 8 N N 0.810 119.327 118.700 -0.305 0.000 2.455 8 N HA 0.224 4.964 4.740 -0.000 0.000 0.285 8 N C 0.425 175.897 175.510 -0.063 0.000 1.080 8 N CA -0.770 52.191 53.050 -0.149 0.000 0.932 8 N CB 1.207 39.605 38.487 -0.148 0.000 1.610 8 N HN -0.034 nan 8.380 nan 0.000 0.493 9 R N 1.464 121.952 120.500 -0.021 0.000 2.093 9 R HA 0.066 4.406 4.340 -0.000 0.000 0.224 9 R C 2.173 178.486 176.300 0.022 0.000 1.101 9 R CA 0.869 56.982 56.100 0.022 0.000 0.979 9 R CB -0.096 30.219 30.300 0.026 0.000 0.877 9 R HN 0.566 nan 8.270 nan 0.000 0.441 10 R N 1.316 121.817 120.500 0.001 0.000 2.070 10 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 10 R C 2.034 178.333 176.300 -0.001 0.000 1.138 10 R CA 1.981 58.082 56.100 0.001 0.000 0.936 10 R CB -0.112 30.183 30.300 -0.009 0.000 0.839 10 R HN -0.093 nan 8.270 nan 0.000 0.429 11 K N 0.969 121.358 120.400 -0.019 0.000 2.059 11 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 11 K C 2.122 178.713 176.600 -0.014 0.000 1.050 11 K CA 2.156 58.424 56.287 -0.031 0.000 0.927 11 K CB -0.394 32.075 32.500 -0.052 0.000 0.714 11 K HN 0.180 nan 8.250 nan 0.000 0.447 12 R N -0.598 119.929 120.500 0.046 0.000 2.091 12 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 12 R C 2.077 178.444 176.300 0.112 0.000 1.136 12 R CA 1.642 57.832 56.100 0.150 0.000 0.959 12 R CB -0.439 29.992 30.300 0.218 0.000 0.856 12 R HN 0.339 nan 8.270 nan 0.000 0.437 13 A N 0.290 123.155 122.820 0.075 0.000 1.898 13 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 13 A C 1.953 179.557 177.584 0.034 0.000 1.183 13 A CA 1.052 53.133 52.037 0.074 0.000 0.622 13 A CB -0.226 18.813 19.000 0.066 0.000 0.824 13 A HN 0.146 nan 8.150 nan 0.000 0.444 14 K N -0.384 120.018 120.400 0.004 0.000 2.218 14 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 14 K C 1.796 178.364 176.600 -0.055 0.000 1.046 14 K CA 2.183 58.459 56.287 -0.018 0.000 0.933 14 K CB -0.431 32.053 32.500 -0.026 0.000 0.728 14 K HN 0.503 nan 8.250 nan 0.000 0.454 15 T N -1.321 113.160 114.554 -0.121 0.000 3.053 15 T HA 0.076 4.426 4.350 -0.000 0.000 0.236 15 T C 0.779 175.299 174.700 -0.299 0.000 0.996 15 T CA 0.331 62.265 62.100 -0.276 0.000 1.185 15 T CB -0.032 68.530 68.868 -0.509 0.000 0.892 15 T HN 0.224 nan 8.240 nan 0.000 0.432 16 H N 0.956 120.060 119.070 0.056 0.000 2.517 16 H HA 0.386 4.942 4.556 -0.000 0.000 0.282 16 H C 1.326 176.687 175.328 0.054 0.000 1.023 16 H CA -0.268 55.810 56.048 0.049 0.000 1.169 16 H CB -0.568 29.230 29.762 0.061 0.000 1.454 16 H HN 0.316 nan 8.280 nan 0.000 0.556 17 G N 0.222 109.093 108.800 0.118 0.000 2.794 17 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.249 17 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.249 17 G C 0.719 175.707 174.900 0.147 0.000 1.236 17 G CA -0.318 44.863 45.100 0.135 0.000 0.880 17 G HN 0.303 nan 8.290 nan 0.000 0.586 18 F N 0.326 120.305 119.950 0.048 0.000 2.053 18 F HA -0.005 4.522 4.527 -0.000 0.000 0.292 18 F C 3.014 178.832 175.800 0.029 0.000 1.125 18 F CA 1.611 59.635 58.000 0.039 0.000 1.193 18 F CB -0.034 38.986 39.000 0.033 0.000 0.996 18 F HN 0.409 nan 8.300 nan 0.000 0.470 19 R N 0.605 121.344 120.500 0.397 0.000 2.103 19 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 19 R C 2.391 178.725 176.300 0.057 0.000 1.142 19 R CA 1.345 57.582 56.100 0.228 0.000 0.960 19 R CB -1.128 29.279 30.300 0.179 0.000 0.858 19 R HN 0.444 nan 8.270 nan 0.000 0.439 20 A N 1.660 124.507 122.820 0.045 0.000 1.873 20 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 20 A C 2.096 179.656 177.584 -0.041 0.000 1.193 20 A CA 1.370 53.408 52.037 0.002 0.000 0.629 20 A CB -0.441 18.563 19.000 0.006 0.000 0.826 20 A HN 0.168 nan 8.150 nan 0.000 0.447 21 R N -1.074 119.377 120.500 -0.081 0.000 2.139 21 R HA -0.090 4.250 4.340 -0.000 0.000 0.243 21 R C 1.790 177.994 176.300 -0.160 0.000 1.145 21 R CA 1.377 57.399 56.100 -0.130 0.000 0.976 21 R CB -0.469 29.710 30.300 -0.202 0.000 0.866 21 R HN 0.512 nan 8.270 nan 0.000 0.449 22 M N -0.018 119.467 119.600 -0.192 0.000 2.556 22 M HA 0.018 4.498 4.480 -0.000 0.000 0.245 22 M C 1.323 177.587 176.300 -0.060 0.000 1.128 22 M CA 0.750 55.956 55.300 -0.155 0.000 1.069 22 M CB -0.042 32.459 32.600 -0.165 0.000 1.469 22 M HN 0.037 nan 8.290 nan 0.000 0.494 23 R N -0.480 119.996 120.500 -0.039 0.000 2.310 23 R HA 0.069 4.409 4.340 -0.000 0.000 0.202 23 R C 0.671 176.960 176.300 -0.019 0.000 0.933 23 R CA 0.344 56.435 56.100 -0.016 0.000 1.054 23 R CB 0.093 30.389 30.300 -0.006 0.000 0.985 23 R HN 0.123 nan 8.270 nan 0.000 0.489 24 T N -0.168 114.368 114.554 -0.029 0.000 2.952 24 T HA 0.233 4.582 4.350 -0.000 0.000 0.305 24 T C -2.187 172.497 174.700 -0.027 0.000 1.064 24 T CA -2.280 59.806 62.100 -0.023 0.000 1.008 24 T CB 2.039 70.895 68.868 -0.019 0.000 1.078 24 T HN -0.214 nan 8.240 nan 0.000 0.459 25 P HA -0.057 nan 4.420 nan 0.000 0.216 25 P C 1.544 178.832 177.300 -0.020 0.000 1.150 25 P CA 1.738 64.827 63.100 -0.017 0.000 0.843 25 P CB -0.325 31.368 31.700 -0.011 0.000 0.787 26 G N 0.211 109.001 108.800 -0.017 0.000 2.421 26 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 26 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 26 G C 1.942 176.828 174.900 -0.024 0.000 1.171 26 G CA 1.067 46.157 45.100 -0.016 0.000 0.775 26 G HN 0.385 nan 8.290 nan 0.000 0.543 27 G N 0.643 109.423 108.800 -0.033 0.000 2.446 27 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 27 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 27 G C 1.952 176.809 174.900 -0.073 0.000 1.168 27 G CA 0.970 46.039 45.100 -0.052 0.000 0.771 27 G HN 0.461 nan 8.290 nan 0.000 0.551 28 R N 0.164 120.622 120.500 -0.069 0.000 2.083 28 R HA -0.039 4.300 4.340 -0.000 0.000 0.237 28 R C 2.658 178.926 176.300 -0.053 0.000 1.137 28 R CA 1.240 57.296 56.100 -0.074 0.000 0.951 28 R CB -0.260 30.009 30.300 -0.052 0.000 0.851 28 R HN 0.161 nan 8.270 nan 0.000 0.434 29 K N 0.645 121.024 120.400 -0.035 0.000 2.044 29 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 29 K C 2.214 178.801 176.600 -0.023 0.000 1.049 29 K CA 1.346 57.619 56.287 -0.023 0.000 0.927 29 K CB -0.624 31.866 32.500 -0.016 0.000 0.713 29 K HN 0.063 nan 8.250 nan 0.000 0.443 30 V N 2.256 122.153 119.914 -0.027 0.000 2.220 30 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 30 V C 2.567 178.645 176.094 -0.027 0.000 1.056 30 V CA 1.957 64.243 62.300 -0.024 0.000 1.016 30 V CB -0.663 31.144 31.823 -0.026 0.000 0.639 30 V HN 0.243 nan 8.190 nan 0.000 0.446 31 L N -0.479 120.713 121.223 -0.051 0.000 2.043 31 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 31 L C 2.657 179.519 176.870 -0.014 0.000 1.075 31 L CA 2.039 56.851 54.840 -0.046 0.000 0.752 31 L CB -0.725 41.267 42.059 -0.111 0.000 0.891 31 L HN 0.365 nan 8.230 nan 0.000 0.432 32 K N 0.417 120.807 120.400 -0.017 0.000 2.001 32 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 32 K C 2.318 178.922 176.600 0.005 0.000 1.050 32 K CA 1.751 58.037 56.287 -0.002 0.000 0.934 32 K CB -0.055 32.442 32.500 -0.005 0.000 0.718 32 K HN 0.245 nan 8.250 nan 0.000 0.443 33 R N 0.075 120.575 120.500 0.001 0.000 2.083 33 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 33 R C 2.520 178.827 176.300 0.011 0.000 1.137 33 R CA 1.639 57.741 56.100 0.004 0.000 0.951 33 R CB -0.262 30.036 30.300 -0.002 0.000 0.851 33 R HN 0.248 nan 8.270 nan 0.000 0.434 34 R N 0.319 120.827 120.500 0.013 0.000 2.091 34 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 34 R C 2.390 178.715 176.300 0.042 0.000 1.136 34 R CA 1.271 57.386 56.100 0.025 0.000 0.959 34 R CB -0.337 29.980 30.300 0.028 0.000 0.856 34 R HN 0.251 nan 8.270 nan 0.000 0.437 35 R N 0.826 121.352 120.500 0.044 0.000 2.082 35 R HA -0.190 4.149 4.340 -0.000 0.000 0.234 35 R C 2.444 178.771 176.300 0.045 0.000 1.136 35 R CA 1.686 57.818 56.100 0.053 0.000 0.935 35 R CB -0.390 29.940 30.300 0.049 0.000 0.842 35 R HN 0.324 nan 8.270 nan 0.000 0.430 36 Q N 0.990 120.809 119.800 0.032 0.000 2.297 36 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 36 Q C 1.911 177.927 176.000 0.027 0.000 0.981 36 Q CA 1.525 57.344 55.803 0.026 0.000 0.876 36 Q CB 0.100 28.849 28.738 0.017 0.000 0.921 36 Q HN 0.194 nan 8.270 nan 0.000 0.446 37 K N -1.373 119.043 120.400 0.028 0.000 2.007 37 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 37 K C 0.968 177.591 176.600 0.039 0.000 1.047 37 K CA 1.428 57.729 56.287 0.023 0.000 0.937 37 K CB 0.088 32.596 32.500 0.013 0.000 0.718 37 K HN 0.350 nan 8.250 nan 0.000 0.438 38 G N 0.272 109.111 108.800 0.064 0.000 2.227 38 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.168 38 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.168 38 G C -0.661 174.339 174.900 0.166 0.000 1.006 38 G CA -0.522 44.645 45.100 0.111 0.000 0.684 38 G HN 0.049 nan 8.290 nan 0.000 0.489 39 R N -0.139 120.428 120.500 0.111 0.000 2.538 39 R HA 0.027 4.366 4.340 -0.000 0.000 0.273 39 R C 1.210 177.680 176.300 0.283 0.000 0.967 39 R CA -0.247 55.923 56.100 0.117 0.000 1.101 39 R CB 0.007 30.353 30.300 0.076 0.000 0.908 39 R HN 0.378 nan 8.270 nan 0.000 0.411 40 W N 2.333 123.638 121.300 0.009 0.000 2.381 40 W HA -0.056 4.604 4.660 -0.000 0.000 0.301 40 W C 0.672 177.202 176.519 0.019 0.000 1.205 40 W CA 0.650 58.002 57.345 0.012 0.000 1.285 40 W CB -0.174 29.291 29.460 0.007 0.000 1.133 40 W HN 0.265 nan 8.180 nan 0.000 0.521 41 R N 1.235 121.892 120.500 0.261 0.000 2.369 41 R HA 0.197 4.537 4.340 -0.000 0.000 0.310 41 R C 1.298 177.673 176.300 0.124 0.000 1.141 41 R CA -0.154 56.044 56.100 0.162 0.000 1.116 41 R CB -0.010 30.368 30.300 0.130 0.000 1.135 41 R HN -0.010 nan 8.270 nan 0.000 0.529 42 L N 0.373 121.674 121.223 0.131 0.000 2.369 42 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 42 L C 0.206 177.138 176.870 0.103 0.000 1.119 42 L CA 1.561 56.469 54.840 0.115 0.000 0.780 42 L CB -0.293 41.857 42.059 0.151 0.000 0.906 42 L HN 0.537 nan 8.230 nan 0.000 0.442 43 T N -1.908 112.717 114.554 0.118 0.000 3.012 43 T HA 0.291 4.641 4.350 -0.000 0.000 0.330 43 T C -2.486 172.275 174.700 0.102 0.000 1.321 43 T CA -0.930 61.239 62.100 0.115 0.000 1.067 43 T CB 2.188 71.161 68.868 0.175 0.000 1.235 43 T HN -0.272 nan 8.240 nan 0.000 0.479 44 P HA 0.131 nan 4.420 nan 0.000 0.255 44 P C -0.936 176.425 177.300 0.101 0.000 1.141 44 P CA 0.110 63.253 63.100 0.072 0.000 0.767 44 P CB -0.051 31.709 31.700 0.100 0.000 0.726 45 A N 3.831 126.701 122.820 0.083 0.000 2.362 45 A HA 0.497 4.817 4.320 -0.000 0.000 0.276 45 A C -0.046 177.593 177.584 0.092 0.000 1.153 45 A CA -0.102 51.986 52.037 0.085 0.000 0.813 45 A CB 0.309 19.353 19.000 0.073 0.000 1.081 45 A HN 0.372 nan 8.150 nan 0.000 0.507 46 V N 3.158 123.126 119.914 0.090 0.000 3.007 46 V HA 0.801 4.921 4.120 -0.000 0.000 0.311 46 V C -0.247 175.886 176.094 0.064 0.000 1.120 46 V CA -0.889 61.462 62.300 0.086 0.000 0.980 46 V CB 2.183 34.065 31.823 0.099 0.000 1.033 46 V HN 1.152 nan 8.190 nan 0.000 0.429 47 R N 1.824 122.357 120.500 0.054 0.000 2.668 47 R HA 0.882 5.222 4.340 -0.000 0.000 0.272 47 R C -1.768 174.552 176.300 0.033 0.000 1.019 47 R CA -1.088 55.035 56.100 0.039 0.000 0.894 47 R CB 2.549 32.868 30.300 0.032 0.000 1.228 47 R HN 0.597 nan 8.270 nan 0.000 0.460 48 K N -0.005 120.410 120.400 0.024 0.000 2.557 48 K HA 0.874 5.193 4.320 -0.000 0.000 0.261 48 K C -1.070 175.538 176.600 0.013 0.000 0.932 48 K CA -0.714 55.585 56.287 0.019 0.000 0.829 48 K CB 2.028 34.539 32.500 0.019 0.000 1.358 48 K HN 1.053 nan 8.250 nan 0.000 0.430 49 R N 0.000 120.506 120.500 0.010 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