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 1dgz_7_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 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 3.397 123.807 120.400 0.017 0.000 2.695 2 K HA 0.294 4.627 4.320 0.021 0.000 0.255 2 K C -2.098 174.515 176.600 0.022 0.000 1.016 2 K CA -0.324 55.974 56.287 0.019 0.000 0.928 2 K CB 0.434 32.942 32.500 0.014 0.000 1.235 2 K HN 0.039 8.299 8.250 0.017 0.000 0.467 3 V N 1.632 121.563 119.914 0.028 0.000 2.785 3 V HA 0.032 4.168 4.120 0.027 0.000 0.300 3 V C 0.281 176.388 176.094 0.022 0.000 1.062 3 V CA -0.061 62.257 62.300 0.029 0.000 1.029 3 V CB 1.354 33.201 31.823 0.040 0.000 1.024 3 V HN 0.121 8.329 8.190 0.031 0.000 0.477 4 R N 6.984 127.494 120.500 0.018 0.000 1.855 4 R HA 0.125 4.472 4.340 0.012 0.000 0.168 4 R C -0.571 175.735 176.300 0.011 0.000 1.791 4 R CA 0.331 56.439 56.100 0.013 0.000 1.428 4 R CB 0.168 30.474 30.300 0.010 0.000 1.037 4 R HN 0.410 8.691 8.270 0.019 0.000 0.483 5 A N -0.325 122.500 122.820 0.008 0.000 3.367 5 A HA 0.259 4.583 4.320 0.006 0.000 0.208 5 A C -2.034 175.551 177.584 0.002 0.000 1.043 5 A CA 0.380 52.420 52.037 0.005 0.000 1.079 5 A CB 0.465 19.466 19.000 0.002 0.000 1.314 5 A HN -0.087 8.067 8.150 0.008 0.000 0.668 6 S N -0.176 115.527 115.700 0.004 0.000 2.598 6 S HA 0.239 4.706 4.470 -0.006 0.000 0.209 6 S C -0.235 174.365 174.600 0.000 0.000 1.029 6 S CA 0.064 58.263 58.200 -0.002 0.000 1.172 6 S CB 1.391 64.589 63.200 -0.003 0.000 1.427 6 S HN -0.339 7.976 8.310 0.009 0.000 0.418 7 V N 1.823 121.740 119.914 0.004 0.000 3.380 7 V HA -0.129 4.004 4.120 0.021 0.000 0.268 7 V C -0.448 175.646 176.094 0.001 0.000 1.168 7 V CA 0.683 62.990 62.300 0.012 0.000 1.156 7 V CB 0.336 32.168 31.823 0.016 0.000 0.785 7 V HN -0.153 8.038 8.190 0.003 0.000 0.487 8 K N 0.007 120.401 120.400 -0.010 0.000 2.580 8 K HA -0.264 4.048 4.320 -0.014 0.000 0.278 8 K C -0.427 176.157 176.600 -0.027 0.000 0.960 8 K CA 0.573 56.849 56.287 -0.018 0.000 0.988 8 K CB 0.027 32.514 32.500 -0.022 0.000 0.887 8 K HN -0.458 7.715 8.250 -0.010 0.072 0.509 9 R N 0.412 120.897 120.500 -0.025 0.000 2.817 9 R HA -0.276 4.053 4.340 -0.019 0.000 0.264 9 R C 0.452 176.696 176.300 -0.092 0.000 1.009 9 R CA 0.851 56.930 56.100 -0.036 0.000 1.133 9 R CB -0.132 30.157 30.300 -0.018 0.000 1.013 9 R HN 0.322 8.581 8.270 -0.018 0.000 0.453 10 I N -0.296 120.170 120.570 -0.175 0.000 4.288 10 I HA 0.038 4.069 4.170 -0.232 0.000 0.331 10 I C -0.592 175.351 176.117 -0.290 0.000 1.322 10 I CA 0.302 61.397 61.300 -0.342 0.000 1.149 10 I CB 1.108 38.659 38.000 -0.749 0.000 1.112 10 I HN 0.271 8.399 8.210 -0.136 0.000 0.403 11 C N -2.272 116.950 119.300 -0.130 0.000 3.174 11 C HA 0.327 4.778 4.460 -0.015 0.000 0.367 11 C C -0.697 174.311 174.990 0.029 0.000 3.462 11 C CA -1.586 57.433 59.018 0.001 0.000 1.281 11 C CB 1.956 29.792 27.740 0.161 0.000 3.899 11 C HN -0.609 7.570 8.230 -0.085 0.000 0.452 12 D N -0.460 119.971 120.400 0.050 0.000 2.301 12 D HA -0.116 4.538 4.640 0.023 0.000 0.206 12 D C 1.251 177.577 176.300 0.043 0.000 0.979 12 D CA 1.687 55.708 54.000 0.036 0.000 0.874 12 D CB 0.186 41.004 40.800 0.030 0.000 0.968 12 D HN 0.184 8.595 8.370 0.067 0.000 0.510 13 K N 0.070 120.508 120.400 0.063 0.000 2.446 13 K HA 0.149 4.492 4.320 0.040 0.000 0.203 13 K C -1.312 175.331 176.600 0.072 0.000 1.027 13 K CA -0.691 55.629 56.287 0.055 0.000 1.166 13 K CB -0.098 32.430 32.500 0.046 0.000 0.869 13 K HN -0.566 7.734 8.250 0.082 0.000 0.504 14 C N -0.991 118.360 119.300 0.085 0.000 2.527 14 C HA -0.072 4.460 4.460 0.119 0.000 0.396 14 C C -0.355 174.669 174.990 0.057 0.000 1.289 14 C CA 0.190 59.264 59.018 0.092 0.000 2.047 14 C CB 0.156 27.943 27.740 0.078 0.000 2.568 14 C HN -0.236 7.949 8.230 0.075 0.090 0.573 15 K N 5.203 125.639 120.400 0.059 0.000 2.397 15 K HA 0.360 4.701 4.320 0.034 0.000 0.253 15 K C -2.205 174.424 176.600 0.049 0.000 0.932 15 K CA -0.920 55.395 56.287 0.045 0.000 0.795 15 K CB 3.573 36.100 32.500 0.045 0.000 1.159 15 K HN 0.173 8.467 8.250 0.073 0.000 0.424 16 V N 4.293 124.225 119.914 0.030 0.000 2.370 16 V HA 0.572 4.928 4.120 0.039 -0.212 0.279 16 V C -0.145 175.951 176.094 0.004 0.000 1.029 16 V CA -1.158 61.154 62.300 0.019 0.000 0.870 16 V CB 0.959 32.780 31.823 -0.003 0.000 0.984 16 V HN 0.202 8.404 8.190 0.020 0.000 0.451 17 I N 7.344 127.918 120.570 0.008 0.000 2.783 17 I HA 0.268 4.436 4.170 -0.004 0.000 0.312 17 I C -0.710 175.291 176.117 -0.193 0.000 0.988 17 I CA -2.638 58.649 61.300 -0.022 0.000 1.182 17 I CB 1.242 39.328 38.000 0.143 0.000 1.368 17 I HN 1.090 9.205 8.210 0.046 0.123 0.511 18 R N 1.780 122.172 120.500 -0.179 0.000 2.502 18 R HA 0.378 4.619 4.340 -0.345 -0.108 0.300 18 R C -1.247 174.928 176.300 -0.208 0.000 0.984 18 R CA -0.587 55.369 56.100 -0.241 0.000 0.882 18 R CB 3.050 33.268 30.300 -0.137 0.000 1.180 18 R HN 0.171 8.387 8.270 -0.091 0.000 0.444 19 R N 2.592 122.931 120.500 -0.268 0.000 3.416 19 R HA 0.354 4.636 4.340 -0.097 0.000 0.236 19 R C -1.213 175.034 176.300 -0.088 0.000 1.576 19 R CA -2.781 53.260 56.100 -0.098 0.000 1.011 19 R CB 3.164 33.542 30.300 0.131 0.000 1.670 19 R HN 0.934 8.854 8.270 -0.400 0.111 0.519 20 H N 1.251 120.330 119.070 0.015 0.000 4.097 20 H HA -0.241 4.318 4.556 0.006 0.000 0.198 20 H C 0.842 176.167 175.328 -0.006 0.000 1.028 20 H CA 1.931 57.987 56.048 0.014 0.000 1.425 20 H CB -1.545 28.244 29.762 0.044 0.000 1.642 20 H HN 0.467 8.893 8.280 0.242 0.000 0.711 21 G N 2.560 111.368 108.800 0.013 0.000 2.225 21 G HA2 -0.458 3.483 3.960 -0.032 0.000 0.272 21 G HA3 -0.458 3.515 3.960 0.023 0.000 0.272 21 G C -1.031 173.859 174.900 -0.017 0.000 0.996 21 G CA 0.603 45.702 45.100 -0.003 0.000 0.710 21 G HN 0.218 8.472 8.290 -0.047 0.008 0.522 22 R N -1.246 119.225 120.500 -0.048 0.000 2.599 22 R HA 0.272 4.585 4.340 -0.045 0.000 0.295 22 R C -1.749 174.269 176.300 -0.469 0.000 0.963 22 R CA -0.992 55.046 56.100 -0.104 0.000 0.883 22 R CB 3.190 33.558 30.300 0.114 0.000 1.171 22 R HN -0.666 7.361 8.270 -0.038 0.220 0.450 23 V N 3.510 123.176 119.914 -0.413 0.000 2.667 23 V HA 0.608 4.479 4.120 -0.704 -0.173 0.308 23 V C -1.076 174.756 176.094 -0.438 0.000 1.048 23 V CA -1.764 60.217 62.300 -0.531 0.000 0.928 23 V CB 2.087 33.786 31.823 -0.206 0.000 1.004 23 V HN -0.112 7.967 8.190 -0.185 0.000 0.444 24 Y N 1.608 121.920 120.300 0.018 0.000 2.536 24 Y HA 0.265 4.932 4.550 0.021 -0.105 0.347 24 Y C -0.633 175.279 175.900 0.021 0.000 1.000 24 Y CA -2.822 55.290 58.100 0.020 0.000 1.051 24 Y CB 3.391 41.864 38.460 0.022 0.000 1.259 24 Y HN 0.219 8.147 8.280 -0.398 0.113 0.468 25 V N 2.697 122.727 119.914 0.193 0.000 2.266 25 V HA 0.368 4.726 4.120 0.099 -0.178 0.271 25 V C -1.483 174.681 176.094 0.116 0.000 1.032 25 V CA -0.515 61.858 62.300 0.120 0.000 0.806 25 V CB 0.853 32.732 31.823 0.094 0.000 1.052 25 V HN 1.086 9.299 8.190 0.210 0.103 0.449 26 I N 1.694 122.329 120.570 0.108 0.000 2.385 26 I HA 0.392 4.604 4.170 0.069 0.000 0.294 26 I C -2.407 173.752 176.117 0.070 0.000 0.988 26 I CA -0.973 60.375 61.300 0.079 0.000 1.265 26 I CB 1.683 39.726 38.000 0.073 0.000 1.388 26 I HN 0.065 8.342 8.210 0.112 0.000 0.480 27 C N 7.105 126.437 119.300 0.054 0.000 2.985 27 C HA 0.371 4.862 4.460 0.051 0.000 0.314 27 C C 0.098 175.082 174.990 -0.009 0.000 1.215 27 C CA -0.940 58.104 59.018 0.043 0.000 1.414 27 C CB 2.853 30.648 27.740 0.093 0.000 1.842 27 C HN 0.644 8.898 8.230 0.040 0.000 0.477 28 E N 4.125 124.316 120.200 -0.014 0.000 2.147 28 E HA -0.383 3.954 4.350 -0.022 0.000 0.199 28 E C -0.293 176.264 176.600 -0.072 0.000 1.005 28 E CA 2.264 58.645 56.400 -0.032 0.000 0.810 28 E CB 0.211 29.897 29.700 -0.023 0.000 0.736 28 E HN 0.517 8.880 8.360 0.004 0.000 0.460 29 N N -0.951 117.667 118.700 -0.136 0.000 2.422 29 N HA 0.141 4.785 4.740 -0.160 0.000 0.264 29 N C -0.716 174.654 175.510 -0.233 0.000 1.063 29 N CA -3.173 49.738 53.050 -0.233 0.000 0.959 29 N CB 0.270 38.504 38.487 -0.422 0.000 1.087 29 N HN -0.684 7.603 8.380 -0.129 0.016 0.483 30 P HA -0.071 4.319 4.420 -0.050 0.000 0.225 30 P C 0.951 178.213 177.300 -0.063 0.000 1.148 30 P CA 1.423 64.477 63.100 -0.076 0.000 0.779 30 P CB 0.297 31.968 31.700 -0.049 0.000 0.780 31 K N -1.775 118.547 120.400 -0.130 0.000 2.442 31 K HA -0.180 4.163 4.320 0.039 0.000 0.198 31 K C 0.813 177.556 176.600 0.239 0.000 1.042 31 K CA 1.574 57.868 56.287 0.011 0.000 0.958 31 K CB -0.284 32.208 32.500 -0.013 0.000 0.766 31 K HN 0.134 8.582 8.250 -0.225 -0.332 0.474 32 H N -4.681 114.395 119.070 0.011 0.000 2.528 32 H HA 0.159 4.724 4.556 0.015 0.000 0.282 32 H C -1.269 174.072 175.328 0.021 0.000 1.097 32 H CA -1.671 54.386 56.048 0.015 0.000 1.121 32 H CB 0.428 30.199 29.762 0.015 0.000 1.590 32 H HN -0.545 7.606 8.280 -0.124 0.055 0.553 33 K N 0.858 121.329 120.400 0.118 0.000 2.315 33 K HA 0.188 4.818 4.320 0.083 -0.260 0.291 33 K C -0.285 176.359 176.600 0.074 0.000 1.074 33 K CA -0.554 55.779 56.287 0.076 0.000 0.936 33 K CB -0.802 31.719 32.500 0.036 0.000 1.049 33 K HN -0.761 7.389 8.250 0.092 0.155 0.471 34 Q N 3.322 123.174 119.800 0.086 0.000 2.496 34 Q HA 0.192 4.572 4.340 0.066 0.000 0.286 34 Q C -1.242 174.828 176.000 0.117 0.000 1.103 34 Q CA -1.634 54.218 55.803 0.082 0.000 0.813 34 Q CB 3.941 32.721 28.738 0.070 0.000 1.444 34 Q HN 0.133 8.462 8.270 0.099 0.000 0.443 35 R N -0.110 120.463 120.500 0.123 0.000 2.713 35 R HA 0.300 4.958 4.340 0.325 -0.123 0.282 35 R C -1.727 174.665 176.300 0.153 0.000 1.472 35 R CA -0.793 55.438 56.100 0.217 0.000 1.060 35 R CB 1.323 31.738 30.300 0.193 0.000 1.237 35 R HN 0.400 8.724 8.270 0.090 0.000 0.484 36 Q N 4.202 124.065 119.800 0.106 0.000 2.330 36 Q HA -0.108 4.259 4.340 0.045 0.000 0.279 36 Q C -0.641 175.392 176.000 0.055 0.000 1.024 36 Q CA 1.244 57.076 55.803 0.050 0.000 0.900 36 Q CB 1.282 30.024 28.738 0.005 0.000 1.221 36 Q HN -0.065 8.265 8.270 0.100 0.000 0.396 37 G N 0.000 108.827 108.800 0.045 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 45.129 45.100 0.047 0.000 0.502 37 G HN 0.000 8.312 8.290 0.037 0.000 0.925