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 1dfe_1_A 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 4.494 4.480 0.024 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N 5.355 125.769 120.400 0.022 0.000 2.525 2 K HA 0.389 4.721 4.320 0.020 0.000 0.254 2 K C -2.199 174.412 176.600 0.017 0.000 0.934 2 K CA -0.083 56.215 56.287 0.018 0.000 0.802 2 K CB 2.081 34.589 32.500 0.013 0.000 1.295 2 K HN 0.245 8.507 8.250 0.020 0.000 0.433 3 V N 2.365 122.290 119.914 0.018 0.000 3.114 3 V HA 0.239 4.367 4.120 0.014 0.000 0.308 3 V C -0.679 175.423 176.094 0.013 0.000 1.168 3 V CA -1.340 60.970 62.300 0.016 0.000 1.015 3 V CB 3.221 35.057 31.823 0.022 0.000 1.050 3 V HN 0.182 8.383 8.190 0.018 0.000 0.433 4 R N 4.083 124.590 120.500 0.011 0.000 4.860 4 R HA -0.120 4.224 4.340 0.007 0.000 0.191 4 R C -1.505 174.801 176.300 0.009 0.000 1.936 4 R CA 0.041 56.146 56.100 0.008 0.000 1.609 4 R CB -1.936 28.368 30.300 0.007 0.000 1.392 4 R HN 0.458 8.735 8.270 0.011 0.000 0.844 5 A N 0.250 123.077 122.820 0.012 0.000 2.374 5 A HA 0.360 4.687 4.320 0.011 0.000 0.305 5 A C -1.212 176.379 177.584 0.011 0.000 1.053 5 A CA -0.417 51.628 52.037 0.013 0.000 0.726 5 A CB 2.556 21.569 19.000 0.021 0.000 1.229 5 A HN 0.079 8.148 8.150 0.012 0.088 0.431 6 S N 2.657 118.361 115.700 0.007 0.000 2.078 6 S HA 0.266 4.736 4.470 0.001 0.000 0.168 6 S C -0.582 174.019 174.600 0.002 0.000 1.542 6 S CA -0.985 57.216 58.200 0.002 0.000 1.223 6 S CB -0.129 63.069 63.200 -0.003 0.000 1.152 6 S HN 0.160 8.473 8.310 0.006 0.000 0.452 7 V N 0.502 120.423 119.914 0.011 0.000 2.539 7 V HA -0.248 3.879 4.120 0.013 0.000 0.294 7 V C -1.551 174.545 176.094 0.003 0.000 0.994 7 V CA 0.594 62.903 62.300 0.015 0.000 1.169 7 V CB 0.454 32.299 31.823 0.037 0.000 0.898 7 V HN -0.329 7.871 8.190 0.017 0.000 0.471 8 K N 6.148 126.543 120.400 -0.009 0.000 2.267 8 K HA 0.254 4.566 4.320 -0.013 0.000 0.246 8 K C -0.684 175.897 176.600 -0.033 0.000 0.954 8 K CA -1.560 54.715 56.287 -0.019 0.000 0.824 8 K CB 1.760 34.245 32.500 -0.025 0.000 1.167 8 K HN -0.286 7.957 8.250 -0.013 0.000 0.431 9 R N 0.439 120.922 120.500 -0.029 0.000 2.698 9 R HA -0.213 4.111 4.340 -0.026 0.000 0.266 9 R C -0.306 175.934 176.300 -0.100 0.000 1.026 9 R CA 0.826 56.901 56.100 -0.041 0.000 1.102 9 R CB -0.174 30.116 30.300 -0.018 0.000 0.978 9 R HN 0.149 8.407 8.270 -0.020 0.000 0.436 10 I N 2.173 122.629 120.570 -0.190 0.000 3.196 10 I HA 0.124 4.162 4.170 -0.220 0.000 0.248 10 I C 0.326 176.324 176.117 -0.199 0.000 1.105 10 I CA 1.145 62.254 61.300 -0.319 0.000 1.482 10 I CB 1.638 39.138 38.000 -0.834 0.000 1.400 10 I HN 0.077 8.187 8.210 -0.167 0.000 0.464 11 C N -0.442 118.784 119.300 -0.125 0.000 2.651 11 C HA 0.437 4.902 4.460 0.009 0.000 0.416 11 C C 0.491 175.511 174.990 0.050 0.000 1.818 11 C CA -2.116 56.924 59.018 0.037 0.000 1.790 11 C CB 1.599 29.458 27.740 0.198 0.000 2.048 11 C HN -0.178 7.961 8.230 -0.152 0.000 0.470 12 D N -0.046 120.388 120.400 0.056 0.000 2.344 12 D HA -0.051 4.606 4.640 0.029 0.000 0.242 12 D C -0.090 176.240 176.300 0.050 0.000 1.159 12 D CA 1.537 55.561 54.000 0.040 0.000 0.859 12 D CB -0.750 40.068 40.800 0.031 0.000 0.925 12 D HN 0.329 8.736 8.370 0.062 0.000 0.510 13 K N -2.525 117.922 120.400 0.078 0.000 2.491 13 K HA 0.220 4.569 4.320 0.048 0.000 0.211 13 K C -0.655 175.995 176.600 0.083 0.000 1.210 13 K CA -0.043 56.285 56.287 0.070 0.000 1.003 13 K CB 2.069 34.609 32.500 0.066 0.000 1.009 13 K HN -0.371 7.832 8.250 0.108 0.112 0.577 14 C N -0.948 118.417 119.300 0.110 0.000 2.539 14 C HA 0.446 5.175 4.460 0.106 -0.206 0.392 14 C C 0.248 175.274 174.990 0.060 0.000 1.269 14 C CA -1.511 57.568 59.018 0.101 0.000 2.250 14 C CB -0.354 27.453 27.740 0.111 0.000 2.584 14 C HN -0.642 7.660 8.230 0.120 0.000 0.589 15 K N 1.861 122.296 120.400 0.059 0.000 2.471 15 K HA 0.292 4.632 4.320 0.032 0.000 0.252 15 K C -1.582 175.046 176.600 0.048 0.000 0.938 15 K CA -1.232 55.082 56.287 0.044 0.000 0.796 15 K CB 3.576 36.102 32.500 0.043 0.000 1.161 15 K HN 0.675 8.861 8.250 0.071 0.106 0.425 16 V N 5.877 125.808 119.914 0.028 0.000 2.427 16 V HA 0.322 4.700 4.120 0.037 -0.236 0.268 16 V C -0.117 175.977 176.094 -0.000 0.000 1.046 16 V CA -0.115 62.195 62.300 0.017 0.000 0.970 16 V CB 0.571 32.392 31.823 -0.004 0.000 1.001 16 V HN 0.270 8.470 8.190 0.018 0.000 0.476 17 I N 7.613 128.186 120.570 0.006 0.000 2.797 17 I HA 0.143 4.307 4.170 -0.010 0.000 0.310 17 I C -0.703 175.300 176.117 -0.189 0.000 0.990 17 I CA -2.212 59.069 61.300 -0.032 0.000 1.228 17 I CB 0.634 38.704 38.000 0.116 0.000 1.406 17 I HN 0.974 9.085 8.210 0.051 0.130 0.534 18 R N 2.090 122.482 120.500 -0.179 0.000 2.476 18 R HA 0.534 4.825 4.340 -0.292 -0.127 0.305 18 R C -1.096 175.067 176.300 -0.228 0.000 0.965 18 R CA -1.151 54.813 56.100 -0.226 0.000 0.867 18 R CB 2.277 32.499 30.300 -0.130 0.000 1.176 18 R HN 0.127 8.336 8.270 -0.102 0.000 0.447 19 R N 2.455 122.773 120.500 -0.303 0.000 3.315 19 R HA 0.313 4.561 4.340 -0.153 0.000 0.239 19 R C -1.262 174.956 176.300 -0.137 0.000 1.532 19 R CA -2.847 53.151 56.100 -0.171 0.000 1.033 19 R CB 3.102 33.379 30.300 -0.037 0.000 1.586 19 R HN 0.924 8.840 8.270 -0.397 0.116 0.512 20 H N 1.048 120.111 119.070 -0.012 0.000 4.097 20 H HA -0.236 4.317 4.556 -0.005 0.000 0.198 20 H C 0.924 176.240 175.328 -0.020 0.000 1.028 20 H CA 2.069 58.116 56.048 -0.002 0.000 1.425 20 H CB -1.663 28.118 29.762 0.031 0.000 1.642 20 H HN 0.464 8.822 8.280 0.130 0.000 0.711 21 G N 3.723 112.529 108.800 0.010 0.000 2.225 21 G HA2 -0.469 3.473 3.960 -0.030 0.000 0.272 21 G HA3 -0.469 3.504 3.960 0.022 0.000 0.272 21 G C -1.116 173.771 174.900 -0.023 0.000 0.996 21 G CA 0.820 45.917 45.100 -0.004 0.000 0.710 21 G HN 0.191 8.447 8.290 -0.045 0.006 0.522 22 R N -2.147 118.319 120.500 -0.057 0.000 2.873 22 R HA 0.233 4.541 4.340 -0.053 0.000 0.264 22 R C -2.135 173.940 176.300 -0.375 0.000 1.026 22 R CA -1.246 54.783 56.100 -0.118 0.000 1.002 22 R CB 3.023 33.334 30.300 0.018 0.000 1.174 22 R HN -0.681 7.405 8.270 -0.052 0.153 0.488 23 V N -1.029 118.645 119.914 -0.400 0.000 2.925 23 V HA 0.639 4.564 4.120 -0.638 -0.188 0.311 23 V C -1.197 174.666 176.094 -0.386 0.000 1.104 23 V CA -1.452 60.556 62.300 -0.487 0.000 0.954 23 V CB 3.818 35.530 31.823 -0.184 0.000 1.022 23 V HN 0.185 8.261 8.190 -0.190 0.000 0.427 24 Y N 1.743 122.053 120.300 0.016 0.000 2.602 24 Y HA 0.259 4.820 4.550 0.019 0.000 0.342 24 Y C -0.843 175.068 175.900 0.019 0.000 1.029 24 Y CA -2.782 55.330 58.100 0.019 0.000 1.080 24 Y CB 3.737 42.210 38.460 0.021 0.000 1.284 24 Y HN 0.070 8.036 8.280 -0.336 0.112 0.485 25 V N 1.892 121.926 119.914 0.201 0.000 2.327 25 V HA 0.391 4.757 4.120 0.102 -0.185 0.272 25 V C -1.345 174.817 176.094 0.114 0.000 1.019 25 V CA -0.677 61.696 62.300 0.122 0.000 0.814 25 V CB 0.770 32.648 31.823 0.092 0.000 1.040 25 V HN 0.936 9.175 8.190 0.217 0.082 0.440 26 I N 1.735 122.368 120.570 0.106 0.000 2.392 26 I HA 0.498 4.709 4.170 0.068 0.000 0.295 26 I C -2.344 173.818 176.117 0.074 0.000 0.985 26 I CA -1.374 59.973 61.300 0.078 0.000 1.221 26 I CB 1.608 39.650 38.000 0.070 0.000 1.366 26 I HN -0.098 8.179 8.210 0.111 0.000 0.467 27 C N 6.485 125.822 119.300 0.061 0.000 3.239 27 C HA 0.351 5.041 4.460 0.061 -0.194 0.317 27 C C 0.001 174.994 174.990 0.005 0.000 1.310 27 C CA -1.453 57.600 59.018 0.058 0.000 1.371 27 C CB 2.943 30.759 27.740 0.127 0.000 1.714 27 C HN 0.583 8.840 8.230 0.046 0.000 0.473 28 E N 2.414 122.612 120.200 -0.004 0.000 2.118 28 E HA -0.324 4.013 4.350 -0.021 0.000 0.195 28 E C -0.100 176.451 176.600 -0.081 0.000 0.992 28 E CA 2.181 58.563 56.400 -0.030 0.000 0.804 28 E CB 0.180 29.869 29.700 -0.018 0.000 0.741 28 E HN 0.254 8.625 8.360 0.018 0.000 0.458 29 N N 0.241 118.848 118.700 -0.155 0.000 2.452 29 N HA 0.099 4.702 4.740 -0.228 0.000 0.266 29 N C -0.463 174.880 175.510 -0.278 0.000 1.175 29 N CA -2.106 50.752 53.050 -0.319 0.000 0.945 29 N CB 0.394 38.438 38.487 -0.737 0.000 1.063 29 N HN -0.645 7.656 8.380 -0.121 0.007 0.472 30 P HA -0.050 4.332 4.420 -0.062 0.000 0.221 30 P C 1.123 178.377 177.300 -0.076 0.000 1.150 30 P CA 1.683 64.727 63.100 -0.094 0.000 0.800 30 P CB 0.490 32.152 31.700 -0.063 0.000 0.787 31 K N -2.153 118.165 120.400 -0.136 0.000 2.442 31 K HA -0.149 4.195 4.320 0.041 0.000 0.198 31 K C 0.847 177.595 176.600 0.246 0.000 1.042 31 K CA 1.208 57.510 56.287 0.025 0.000 0.958 31 K CB -0.629 31.889 32.500 0.030 0.000 0.766 31 K HN -0.536 7.774 8.250 -0.242 -0.205 0.474 32 H N -4.617 114.459 119.070 0.010 0.000 2.520 32 H HA 0.129 4.694 4.556 0.015 0.000 0.284 32 H C -1.052 174.288 175.328 0.019 0.000 1.037 32 H CA -1.472 54.584 56.048 0.015 0.000 1.168 32 H CB 0.402 30.173 29.762 0.014 0.000 1.497 32 H HN -0.531 7.486 8.280 -0.156 0.169 0.547 33 K N 1.024 121.493 120.400 0.115 0.000 2.127 33 K HA 0.180 4.769 4.320 0.077 -0.223 0.261 33 K C -0.393 176.248 176.600 0.068 0.000 1.129 33 K CA -0.601 55.728 56.287 0.071 0.000 0.993 33 K CB -1.466 31.051 32.500 0.030 0.000 1.410 33 K HN -0.808 7.333 8.250 0.086 0.161 0.380 34 Q N 2.843 122.693 119.800 0.083 0.000 2.486 34 Q HA 0.244 4.621 4.340 0.062 0.000 0.274 34 Q C -1.767 174.297 176.000 0.106 0.000 1.076 34 Q CA -1.612 54.237 55.803 0.076 0.000 0.872 34 Q CB 3.511 32.289 28.738 0.067 0.000 1.383 34 Q HN -0.075 8.253 8.270 0.096 0.000 0.478 35 R N -2.655 117.913 120.500 0.114 0.000 2.572 35 R HA 0.298 4.879 4.340 0.255 -0.087 0.273 35 R C -1.797 174.588 176.300 0.142 0.000 1.168 35 R CA -0.816 55.403 56.100 0.199 0.000 1.021 35 R CB 1.391 31.823 30.300 0.220 0.000 1.249 35 R HN 0.066 8.387 8.270 0.085 0.000 0.423 36 Q N 5.417 125.283 119.800 0.109 0.000 2.361 36 Q HA -0.161 4.206 4.340 0.046 0.000 0.276 36 Q C 0.174 176.216 176.000 0.070 0.000 1.022 36 Q CA 1.128 56.965 55.803 0.056 0.000 0.898 36 Q CB 0.893 29.637 28.738 0.010 0.000 1.246 36 Q HN 0.029 8.277 8.270 0.105 0.085 0.410 37 G N 0.000 108.830 108.800 0.050 0.000 5.446 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 37 G CA 0.000 45.130 45.100 0.050 0.000 0.502 37 G HN 0.000 8.313 8.290 0.038 0.000 0.925