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 2hgj_1_8 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKRI cDKcKVIRRH GRVYVIcENP KHKQRQG 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 0.000 176.219 176.300 -0.135 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 K N 3.610 123.946 120.400 -0.107 0.000 2.259 2 K HA 0.903 5.223 4.320 0.000 0.000 0.249 2 K C -1.361 175.194 176.600 -0.075 0.000 0.942 2 K CA -1.066 55.152 56.287 -0.115 0.000 0.816 2 K CB 2.893 35.346 32.500 -0.078 0.000 1.155 2 K HN 0.547 nan 8.250 nan 0.000 0.428 3 V N 0.477 120.349 119.914 -0.070 0.000 2.697 3 V HA 0.264 4.384 4.120 0.000 0.000 0.296 3 V C 0.773 176.855 176.094 -0.021 0.000 1.140 3 V CA -1.019 61.256 62.300 -0.041 0.000 0.921 3 V CB 1.317 33.114 31.823 -0.045 0.000 1.036 3 V HN 0.767 nan 8.190 nan 0.000 0.438 4 R N 1.825 122.324 120.500 -0.002 0.000 2.133 4 R HA 0.027 4.367 4.340 0.000 0.000 0.247 4 R C 0.843 177.154 176.300 0.017 0.000 1.151 4 R CA 2.093 58.203 56.100 0.017 0.000 0.971 4 R CB 0.161 30.471 30.300 0.017 0.000 0.866 4 R HN 0.961 nan 8.270 nan 0.000 0.447 5 A N -2.076 120.748 122.820 0.006 0.000 2.485 5 A HA 0.641 4.961 4.320 0.000 0.000 0.292 5 A C 0.185 177.768 177.584 -0.002 0.000 1.147 5 A CA -0.066 51.975 52.037 0.007 0.000 0.750 5 A CB 2.106 21.110 19.000 0.008 0.000 1.331 5 A HN 0.118 nan 8.150 nan 0.000 0.419 6 S N -1.994 113.707 115.700 0.002 0.000 1.665 6 S HA -0.199 4.271 4.470 0.000 0.000 0.254 6 S C 0.343 174.943 174.600 0.000 0.000 0.760 6 S CA 0.271 58.470 58.200 -0.002 0.000 1.531 6 S CB -2.154 61.040 63.200 -0.011 0.000 0.735 6 S HN 2.128 nan 8.310 nan 0.000 0.487 7 V N 4.069 123.978 119.914 -0.008 0.000 4.952 7 V HA -0.221 3.899 4.120 0.000 0.000 0.297 7 V C 0.348 176.448 176.094 0.011 0.000 1.173 7 V CA 2.121 64.418 62.300 -0.006 0.000 1.236 7 V CB -0.751 31.068 31.823 -0.007 0.000 1.123 7 V HN 0.581 nan 8.190 nan 0.000 0.416 8 K N 4.743 125.152 120.400 0.014 0.000 3.350 8 K HA 0.500 4.820 4.320 0.000 0.000 0.181 8 K C 0.123 176.745 176.600 0.037 0.000 1.064 8 K CA -0.866 55.434 56.287 0.022 0.000 0.839 8 K CB 0.935 33.444 32.500 0.015 0.000 0.819 8 K HN 0.667 nan 8.250 nan 0.000 0.523 9 R N 0.201 120.734 120.500 0.053 0.000 3.495 9 R HA -0.239 4.101 4.340 0.000 0.000 0.116 9 R C 0.227 176.592 176.300 0.109 0.000 1.070 9 R CA 0.965 57.114 56.100 0.081 0.000 0.756 9 R CB -0.283 30.043 30.300 0.042 0.000 1.583 9 R HN 0.487 nan 8.270 nan 0.000 0.190 10 I N -1.424 119.259 120.570 0.189 0.000 5.306 10 I HA -0.026 4.144 4.170 0.000 0.000 0.380 10 I C 1.222 177.466 176.117 0.211 0.000 1.103 10 I CA 0.161 61.581 61.300 0.200 0.000 1.600 10 I CB -0.578 37.536 38.000 0.191 0.000 2.138 10 I HN 0.789 nan 8.210 nan 0.000 0.707 11 c N 1.064 119.585 118.600 -0.132 0.000 2.503 11 c HA 0.142 4.712 4.570 0.000 0.000 0.302 11 c C 1.613 175.589 174.090 -0.190 0.000 1.475 11 c CA 0.322 56.318 56.329 -0.556 0.000 1.625 11 c CB -1.787 39.884 42.510 -1.399 0.000 1.564 11 c HN 0.742 nan 8.230 nan 0.000 0.603 12 D N 0.402 120.765 120.400 -0.061 0.000 2.845 12 D HA -0.203 4.437 4.640 0.000 0.000 0.167 12 D C 1.163 177.437 176.300 -0.043 0.000 1.672 12 D CA 2.378 56.361 54.000 -0.028 0.000 1.924 12 D CB -1.019 39.772 40.800 -0.016 0.000 1.372 12 D HN 0.582 nan 8.370 nan 0.000 0.423 13 K N 0.097 120.451 120.400 -0.076 0.000 2.374 13 K HA 0.267 4.587 4.320 0.000 0.000 0.196 13 K C 0.252 176.811 176.600 -0.068 0.000 1.023 13 K CA 0.030 56.281 56.287 -0.060 0.000 1.103 13 K CB -0.217 32.247 32.500 -0.061 0.000 0.848 13 K HN 0.339 nan 8.250 nan 0.000 0.528 14 c N 3.106 121.648 118.600 -0.096 0.000 2.437 14 c HA -0.039 4.531 4.570 0.000 0.000 0.399 14 c C 0.705 174.782 174.090 -0.022 0.000 1.478 14 c CA 0.305 56.585 56.329 -0.081 0.000 1.538 14 c CB -0.912 41.559 42.510 -0.066 0.000 2.506 14 c HN 0.298 nan 8.230 nan 0.000 0.603 15 K N 2.744 123.138 120.400 -0.010 0.000 2.159 15 K HA 0.442 4.762 4.320 0.000 0.000 0.266 15 K C -0.393 176.226 176.600 0.033 0.000 0.975 15 K CA -0.476 55.818 56.287 0.011 0.000 0.865 15 K CB 1.579 34.085 32.500 0.010 0.000 1.087 15 K HN 0.451 nan 8.250 nan 0.000 0.446 16 V N 6.381 126.316 119.914 0.034 0.000 2.313 16 V HA 0.237 4.357 4.120 0.000 0.000 0.252 16 V C -0.629 175.497 176.094 0.053 0.000 1.112 16 V CA -0.225 62.103 62.300 0.046 0.000 0.984 16 V CB -0.509 31.336 31.823 0.037 0.000 1.157 16 V HN 0.591 nan 8.190 nan 0.000 0.493 17 I N 7.205 127.820 120.570 0.075 0.000 2.339 17 I HA 0.494 4.664 4.170 0.000 0.000 0.290 17 I C 0.129 176.300 176.117 0.091 0.000 0.994 17 I CA -0.740 60.607 61.300 0.077 0.000 1.191 17 I CB 1.611 39.660 38.000 0.082 0.000 1.343 17 I HN 0.484 nan 8.210 nan 0.000 0.458 18 R N 6.239 126.778 120.500 0.064 0.000 2.216 18 R HA 0.409 4.749 4.340 0.000 0.000 0.332 18 R C -0.633 175.705 176.300 0.063 0.000 1.056 18 R CA -0.437 55.696 56.100 0.055 0.000 0.901 18 R CB 0.470 30.790 30.300 0.034 0.000 1.039 18 R HN 0.553 nan 8.270 nan 0.000 0.456 19 R N 1.019 121.560 120.500 0.069 0.000 2.576 19 R HA 0.321 4.661 4.340 0.000 0.000 0.283 19 R C -1.170 175.318 176.300 0.313 0.000 1.493 19 R CA -1.174 55.038 56.100 0.185 0.000 1.170 19 R CB 0.358 30.665 30.300 0.011 0.000 1.189 19 R HN 0.601 nan 8.270 nan 0.000 0.542 20 H N 1.591 120.608 119.070 -0.087 0.000 2.750 20 H HA -0.133 4.423 4.556 0.000 0.000 0.327 20 H C 1.430 176.706 175.328 -0.087 0.000 1.199 20 H CA 1.135 57.131 56.048 -0.086 0.000 1.149 20 H CB -1.813 27.885 29.762 -0.106 0.000 1.543 20 H HN 1.173 nan 8.280 nan 0.000 0.427 21 G N -0.556 108.267 108.800 0.039 0.000 2.284 21 G HA2 -0.455 3.505 3.960 0.000 0.000 0.268 21 G HA3 -0.455 3.505 3.960 0.000 0.000 0.268 21 G C 0.690 175.595 174.900 0.009 0.000 0.980 21 G CA 0.497 45.609 45.100 0.020 0.000 0.631 21 G HN 0.592 nan 8.290 nan 0.000 0.548 22 R N 0.679 121.151 120.500 -0.046 0.000 2.457 22 R HA 0.249 4.589 4.340 0.000 0.000 0.335 22 R C 0.504 176.798 176.300 -0.009 0.000 1.003 22 R CA 0.181 56.164 56.100 -0.196 0.000 1.003 22 R CB 0.322 30.260 30.300 -0.603 0.000 0.950 22 R HN 0.290 nan 8.270 nan 0.000 0.428 23 V N 5.564 125.581 119.914 0.171 0.000 2.326 23 V HA 0.085 4.205 4.120 0.000 0.000 0.249 23 V C -0.358 176.012 176.094 0.459 0.000 1.114 23 V CA -0.213 62.219 62.300 0.221 0.000 1.028 23 V CB -0.940 30.979 31.823 0.159 0.000 1.170 23 V HN 0.377 nan 8.190 nan 0.000 0.494 24 Y N 2.247 122.560 120.300 0.022 0.000 2.361 24 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 24 Y C -0.020 175.894 175.900 0.023 0.000 0.965 24 Y CA -1.420 56.691 58.100 0.019 0.000 1.091 24 Y CB 2.336 40.802 38.460 0.011 0.000 1.182 24 Y HN 0.304 nan 8.280 nan 0.000 0.450 25 V N 5.814 125.775 119.914 0.078 0.000 2.407 25 V HA 0.401 4.521 4.120 0.000 0.000 0.278 25 V C 0.173 176.298 176.094 0.052 0.000 1.037 25 V CA -0.657 61.679 62.300 0.061 0.000 0.900 25 V CB 1.150 32.999 31.823 0.043 0.000 0.983 25 V HN 0.586 nan 8.190 nan 0.000 0.459 26 I N 3.640 124.244 120.570 0.056 0.000 2.437 26 I HA 0.595 4.765 4.170 0.000 0.000 0.298 26 I C -0.044 176.081 176.117 0.013 0.000 0.984 26 I CA 0.007 61.334 61.300 0.044 0.000 1.214 26 I CB 1.732 39.762 38.000 0.049 0.000 1.365 26 I HN 0.686 nan 8.210 nan 0.000 0.469 27 c N 3.039 121.638 118.600 -0.001 0.000 3.251 27 c HA 0.279 4.849 4.570 0.000 0.000 0.376 27 c C -1.085 172.980 174.090 -0.041 0.000 1.791 27 c CA -0.610 55.688 56.329 -0.052 0.000 1.163 27 c CB 2.218 44.645 42.510 -0.138 0.000 2.128 27 c HN 0.727 nan 8.230 nan 0.000 0.429 28 E N 2.215 122.369 120.200 -0.076 0.000 2.916 28 E HA 0.386 4.736 4.350 0.000 0.000 0.217 28 E C -1.157 175.412 176.600 -0.053 0.000 1.100 28 E CA -0.027 56.346 56.400 -0.045 0.000 0.891 28 E CB 0.403 30.077 29.700 -0.044 0.000 1.311 28 E HN 0.430 nan 8.360 nan 0.000 0.421 29 N N 2.040 120.739 118.700 -0.001 0.000 4.647 29 N HA -0.008 4.732 4.740 0.000 0.000 0.168 29 N C -2.345 173.255 175.510 0.150 0.000 1.199 29 N CA -0.531 52.571 53.050 0.087 0.000 0.960 29 N CB 1.436 39.991 38.487 0.114 0.000 1.638 29 N HN 0.130 nan 8.380 nan 0.000 0.911 30 P HA -0.229 nan 4.420 nan 0.000 0.217 30 P C 1.013 178.343 177.300 0.051 0.000 1.148 30 P CA 1.179 64.311 63.100 0.053 0.000 0.834 30 P CB 0.486 32.204 31.700 0.030 0.000 0.783 31 K N -0.441 120.003 120.400 0.074 0.000 2.152 31 K HA -0.159 4.161 4.320 0.000 0.000 0.206 31 K C 1.470 177.985 176.600 -0.142 0.000 1.048 31 K CA 1.361 57.625 56.287 -0.039 0.000 0.933 31 K CB -1.035 31.425 32.500 -0.067 0.000 0.721 31 K HN 0.482 nan 8.250 nan 0.000 0.447 32 H N 0.945 119.997 119.070 -0.029 0.000 2.567 32 H HA 0.111 4.667 4.556 0.000 0.000 0.294 32 H C -0.274 175.021 175.328 -0.055 0.000 1.050 32 H CA -0.201 55.825 56.048 -0.037 0.000 1.168 32 H CB -0.022 29.724 29.762 -0.026 0.000 1.422 32 H HN -0.145 nan 8.280 nan 0.000 0.562 33 K N 1.844 122.251 120.400 0.012 0.000 2.160 33 K HA -0.049 4.271 4.320 0.000 0.000 0.263 33 K C -0.099 176.426 176.600 -0.124 0.000 1.120 33 K CA 0.342 56.599 56.287 -0.050 0.000 1.115 33 K CB -0.325 32.134 32.500 -0.067 0.000 0.971 33 K HN 0.574 nan 8.250 nan 0.000 0.400 34 Q N 2.908 122.638 119.800 -0.117 0.000 2.681 34 Q HA 0.106 4.446 4.340 0.000 0.000 0.222 34 Q C -0.531 175.255 176.000 -0.357 0.000 1.258 34 Q CA -0.204 55.504 55.803 -0.158 0.000 1.014 34 Q CB 0.326 29.033 28.738 -0.052 0.000 1.384 34 Q HN 0.167 nan 8.270 nan 0.000 0.570 35 R N 2.252 122.437 120.500 -0.525 0.000 2.230 35 R HA 0.059 4.399 4.340 0.000 0.000 0.337 35 R C 0.121 176.175 176.300 -0.409 0.000 1.063 35 R CA -0.058 55.420 56.100 -1.036 0.000 0.935 35 R CB 0.307 30.031 30.300 -0.960 0.000 1.121 35 R HN 0.440 nan 8.270 nan 0.000 0.486 36 Q N 1.104 120.825 119.800 -0.131 0.000 2.318 36 Q HA 0.351 4.691 4.340 0.000 0.000 0.371 36 Q C -0.501 175.617 176.000 0.197 0.000 0.896 36 Q CA -0.633 55.199 55.803 0.047 0.000 1.134 36 Q CB 1.379 30.130 28.738 0.022 0.000 1.329 36 Q HN 0.582 nan 8.270 nan 0.000 0.413 37 G N 0.000 109.045 108.800 0.408 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.277 45.100 0.294 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925