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 2qbi_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 2.650 123.062 120.400 0.019 0.000 2.469 2 K HA 0.227 4.547 4.320 0.000 0.000 0.274 2 K C 0.351 176.958 176.600 0.013 0.000 0.983 2 K CA 0.428 56.725 56.287 0.016 0.000 0.974 2 K CB 0.946 33.458 32.500 0.019 0.000 0.913 2 K HN 0.583 nan 8.250 nan 0.000 0.493 3 V N 0.952 120.872 119.914 0.009 0.000 2.721 3 V HA 0.208 4.328 4.120 0.000 0.000 0.236 3 V C 0.870 176.967 176.094 0.005 0.000 1.116 3 V CA -0.039 62.265 62.300 0.007 0.000 1.148 3 V CB -0.902 30.925 31.823 0.006 0.000 0.886 3 V HN 1.047 nan 8.190 nan 0.000 0.490 4 R N 0.112 120.614 120.500 0.004 0.000 3.569 4 R HA -0.255 4.085 4.340 0.000 0.000 0.584 4 R C 0.847 177.148 176.300 0.002 0.000 0.241 4 R CA 1.122 57.224 56.100 0.002 0.000 1.805 4 R CB -1.437 28.864 30.300 0.001 0.000 0.922 4 R HN 0.835 nan 8.270 nan 0.000 0.601 5 A N -0.557 122.263 122.820 0.000 0.000 2.427 5 A HA 0.235 4.555 4.320 0.000 0.000 0.225 5 A C 0.241 177.824 177.584 -0.001 0.000 1.257 5 A CA 0.371 52.408 52.037 -0.000 0.000 0.985 5 A CB 0.826 19.826 19.000 -0.000 0.000 1.136 5 A HN 0.318 nan 8.150 nan 0.000 0.538 6 S N 0.192 115.891 115.700 -0.002 0.000 2.272 6 S HA 0.238 4.708 4.470 0.000 0.000 0.207 6 S C 1.115 175.712 174.600 -0.005 0.000 1.336 6 S CA 0.277 58.474 58.200 -0.004 0.000 1.259 6 S CB 0.330 63.527 63.200 -0.006 0.000 1.130 6 S HN 0.520 nan 8.310 nan 0.000 0.444 7 V N 2.380 122.293 119.914 -0.003 0.000 2.232 7 V HA -0.174 3.946 4.120 0.000 0.000 0.251 7 V C 0.737 176.826 176.094 -0.008 0.000 1.048 7 V CA 2.640 64.939 62.300 -0.002 0.000 1.029 7 V CB -0.586 31.238 31.823 0.002 0.000 0.658 7 V HN 0.908 nan 8.190 nan 0.000 0.464 8 K N -0.976 119.419 120.400 -0.009 0.000 7.163 8 K HA -0.218 4.102 4.320 0.000 0.000 0.574 8 K C -0.086 176.500 176.600 -0.023 0.000 2.584 8 K CA 0.862 57.140 56.287 -0.015 0.000 2.032 8 K CB -0.225 32.264 32.500 -0.020 0.000 2.177 8 K HN 0.882 nan 8.250 nan 0.000 0.203 9 K N 3.015 123.399 120.400 -0.025 0.000 2.244 9 K HA 0.291 4.611 4.320 0.000 0.000 0.242 9 K C 1.031 177.580 176.600 -0.085 0.000 1.082 9 K CA 0.515 56.781 56.287 -0.036 0.000 0.841 9 K CB 0.044 32.530 32.500 -0.024 0.000 1.129 9 K HN 0.550 nan 8.250 nan 0.000 0.516 10 L N -2.210 118.931 121.223 -0.138 0.000 3.189 10 L HA 0.184 4.524 4.340 0.000 0.000 0.167 10 L C 1.249 177.983 176.870 -0.225 0.000 1.284 10 L CA 0.045 54.723 54.840 -0.270 0.000 0.916 10 L CB -0.101 41.586 42.059 -0.620 0.000 1.792 10 L HN 0.897 nan 8.230 nan 0.000 0.559 11 C N 0.370 119.522 119.300 -0.248 0.000 1.780 11 C HA 0.236 4.696 4.460 0.000 0.000 0.280 11 C C 2.055 177.053 174.990 0.013 0.000 2.989 11 C CA 0.325 59.321 59.018 -0.036 0.000 1.799 11 C CB 0.076 27.927 27.740 0.186 0.000 2.096 11 C HN 0.695 nan 8.230 nan 0.000 0.355 12 R N 0.519 121.049 120.500 0.049 0.000 2.237 12 R HA 0.195 4.535 4.340 0.000 0.000 0.195 12 R C 1.047 177.374 176.300 0.044 0.000 0.956 12 R CA 1.035 57.156 56.100 0.034 0.000 1.029 12 R CB -0.816 29.501 30.300 0.027 0.000 0.972 12 R HN 0.757 nan 8.270 nan 0.000 0.493 13 N N 0.460 119.202 118.700 0.071 0.000 2.362 13 N HA 0.107 4.847 4.740 0.000 0.000 0.211 13 N C -0.846 174.708 175.510 0.074 0.000 1.170 13 N CA -0.485 52.602 53.050 0.062 0.000 0.828 13 N CB 0.376 38.895 38.487 0.054 0.000 1.034 13 N HN 0.197 nan 8.380 nan 0.000 0.475 14 C N 0.670 120.012 119.300 0.070 0.000 2.273 14 C HA 0.291 4.751 4.460 0.000 0.000 0.328 14 C C 1.465 176.474 174.990 0.031 0.000 1.275 14 C CA -0.710 58.343 59.018 0.060 0.000 1.704 14 C CB 1.019 28.784 27.740 0.041 0.000 2.326 14 C HN 0.390 nan 8.230 nan 0.000 0.517 15 K N 2.194 122.610 120.400 0.028 0.000 2.216 15 K HA 0.448 4.768 4.320 0.000 0.000 0.207 15 K C 0.068 176.676 176.600 0.013 0.000 1.041 15 K CA 0.607 56.905 56.287 0.017 0.000 0.966 15 K CB -0.026 32.483 32.500 0.016 0.000 0.955 15 K HN 0.720 nan 8.250 nan 0.000 0.468 16 I N 0.784 121.363 120.570 0.015 0.000 6.275 16 I HA -0.165 4.005 4.170 0.000 0.000 0.126 16 I C -0.539 175.583 176.117 0.009 0.000 1.823 16 I CA -0.362 60.944 61.300 0.011 0.000 2.037 16 I CB -0.926 37.078 38.000 0.007 0.000 3.464 16 I HN -0.094 nan 8.210 nan 0.000 0.169 17 V N 4.593 124.512 119.914 0.010 0.000 3.882 17 V HA 0.468 4.588 4.120 0.000 0.000 0.271 17 V C 0.883 176.981 176.094 0.006 0.000 1.026 17 V CA -0.212 62.092 62.300 0.007 0.000 0.841 17 V CB 1.505 33.333 31.823 0.008 0.000 1.206 17 V HN 0.728 nan 8.190 nan 0.000 0.404 18 K N -0.211 120.192 120.400 0.005 0.000 3.506 18 K HA 0.232 4.552 4.320 0.000 0.000 0.154 18 K C -0.437 176.165 176.600 0.004 0.000 0.966 18 K CA -0.354 55.936 56.287 0.004 0.000 0.896 18 K CB 0.285 32.787 32.500 0.003 0.000 0.679 18 K HN 0.624 nan 8.250 nan 0.000 0.422 19 R N 0.775 121.277 120.500 0.004 0.000 2.594 19 R HA 0.125 4.465 4.340 0.000 0.000 0.272 19 R C 0.103 176.405 176.300 0.003 0.000 1.074 19 R CA -0.018 56.084 56.100 0.003 0.000 1.105 19 R CB 0.258 30.560 30.300 0.003 0.000 1.008 19 R HN 0.249 nan 8.270 nan 0.000 0.472 20 D N 0.382 120.783 120.400 0.002 0.000 2.921 20 D HA -0.201 4.439 4.640 0.000 0.000 0.202 20 D C 0.689 176.990 176.300 0.002 0.000 1.082 20 D CA 2.201 56.203 54.000 0.002 0.000 1.014 20 D CB -0.712 40.090 40.800 0.002 0.000 1.120 20 D HN 1.040 nan 8.370 nan 0.000 0.416 21 G N -0.899 107.902 108.800 0.002 0.000 2.164 21 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 21 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 21 G C -0.012 174.890 174.900 0.002 0.000 1.031 21 G CA 0.128 45.229 45.100 0.002 0.000 0.730 21 G HN 0.606 nan 8.290 nan 0.000 0.501 22 V N 1.831 121.747 119.914 0.003 0.000 2.326 22 V HA 0.389 4.508 4.120 0.000 0.000 0.281 22 V C 1.112 177.209 176.094 0.004 0.000 1.015 22 V CA -0.858 61.444 62.300 0.003 0.000 0.823 22 V CB 1.416 33.241 31.823 0.004 0.000 1.009 22 V HN 0.352 nan 8.190 nan 0.000 0.436 23 I N 5.943 126.516 120.570 0.004 0.000 2.933 23 I HA 0.016 4.186 4.170 0.000 0.000 0.301 23 I C 1.002 177.122 176.117 0.005 0.000 1.163 23 I CA 0.656 61.958 61.300 0.004 0.000 1.629 23 I CB -0.436 37.566 38.000 0.003 0.000 1.530 23 I HN 0.610 nan 8.210 nan 0.000 0.755 24 R N 3.934 124.438 120.500 0.007 0.000 2.705 24 R HA 0.786 5.126 4.340 0.000 0.000 0.246 24 R C -0.851 175.457 176.300 0.013 0.000 1.142 24 R CA -0.857 55.249 56.100 0.010 0.000 1.114 24 R CB 1.627 31.934 30.300 0.011 0.000 1.256 24 R HN 0.205 nan 8.270 nan 0.000 0.536 25 V N 1.890 121.816 119.914 0.019 0.000 2.760 25 V HA 0.466 4.586 4.120 0.000 0.000 0.309 25 V C -1.155 174.961 176.094 0.037 0.000 1.077 25 V CA -0.671 61.645 62.300 0.027 0.000 0.910 25 V CB 2.088 33.927 31.823 0.027 0.000 1.008 25 V HN 0.458 nan 8.190 nan 0.000 0.424 26 I N 3.815 124.409 120.570 0.040 0.000 2.582 26 I HA 0.453 4.623 4.170 0.000 0.000 0.292 26 I C -0.492 175.658 176.117 0.055 0.000 1.066 26 I CA -0.446 60.878 61.300 0.040 0.000 1.053 26 I CB 1.622 39.635 38.000 0.022 0.000 1.241 26 I HN 0.707 nan 8.210 nan 0.000 0.421 27 C N 4.825 124.155 119.300 0.050 0.000 2.364 27 C HA 0.491 4.951 4.460 0.000 0.000 0.324 27 C C 1.249 176.229 174.990 -0.018 0.000 1.234 27 C CA -0.341 58.706 59.018 0.048 0.000 1.417 27 C CB 0.620 28.413 27.740 0.088 0.000 2.101 27 C HN 0.882 nan 8.230 nan 0.000 0.466 28 S N 3.529 119.226 115.700 -0.005 0.000 2.754 28 S HA 0.292 4.762 4.470 0.000 0.000 0.223 28 S C 0.888 175.465 174.600 -0.037 0.000 0.951 28 S CA 0.418 58.607 58.200 -0.019 0.000 0.954 28 S CB 0.113 63.310 63.200 -0.004 0.000 0.780 28 S HN 1.085 nan 8.310 nan 0.000 0.509 29 A N 1.018 123.794 122.820 -0.073 0.000 1.935 29 A HA 0.409 4.729 4.320 0.000 0.000 0.202 29 A C 0.362 177.838 177.584 -0.179 0.000 1.772 29 A CA -0.045 51.936 52.037 -0.094 0.000 1.013 29 A CB 0.603 19.571 19.000 -0.054 0.000 1.077 29 A HN 0.305 nan 8.150 nan 0.000 0.565 30 E N -0.005 119.964 120.200 -0.386 0.000 2.199 30 E HA 0.371 4.721 4.350 0.000 0.000 0.265 30 E C -2.291 174.050 176.600 -0.432 0.000 0.882 30 E CA -1.806 54.296 56.400 -0.496 0.000 0.759 30 E CB 1.993 31.212 29.700 -0.802 0.000 1.148 30 E HN 0.030 nan 8.360 nan 0.000 0.412 31 P HA -0.067 nan 4.420 nan 0.000 0.219 31 P C 0.803 178.076 177.300 -0.046 0.000 1.150 31 P CA 1.030 64.072 63.100 -0.096 0.000 0.814 31 P CB 0.370 32.036 31.700 -0.057 0.000 0.787 32 K N -1.195 119.181 120.400 -0.039 0.000 2.442 32 K HA -0.175 4.145 4.320 0.000 0.000 0.200 32 K C 1.643 178.356 176.600 0.189 0.000 1.045 32 K CA 1.058 57.385 56.287 0.068 0.000 0.937 32 K CB -0.602 31.953 32.500 0.090 0.000 0.757 32 K HN 0.518 nan 8.250 nan 0.000 0.474 33 H N 0.225 119.295 119.070 -0.000 0.000 2.512 33 H HA 0.021 4.577 4.556 -0.000 0.000 0.279 33 H C 0.704 176.032 175.328 -0.000 0.000 0.999 33 H CA -0.144 55.904 56.048 -0.000 0.000 1.283 33 H CB 0.253 30.015 29.762 -0.000 0.000 1.421 33 H HN -0.026 nan 8.280 nan 0.000 0.554 34 K N 2.751 123.219 120.400 0.114 0.000 1.948 34 K HA -0.062 4.258 4.320 0.000 0.000 0.231 34 K C -0.294 176.334 176.600 0.046 0.000 1.136 34 K CA -0.037 56.286 56.287 0.060 0.000 1.185 34 K CB 0.050 32.567 32.500 0.028 0.000 1.090 34 K HN 0.295 nan 8.250 nan 0.000 0.302 35 Q N 1.482 121.308 119.800 0.045 0.000 2.225 35 Q HA 0.349 4.689 4.340 0.000 0.000 0.177 35 Q C 0.323 176.335 176.000 0.020 0.000 1.073 35 Q CA -0.368 55.452 55.803 0.028 0.000 1.134 35 Q CB 0.909 29.660 28.738 0.021 0.000 1.210 35 Q HN 0.435 nan 8.270 nan 0.000 0.599 36 R N -0.303 120.205 120.500 0.014 0.000 3.474 36 R HA 0.144 4.484 4.340 0.000 0.000 0.224 36 R C -0.869 175.436 176.300 0.008 0.000 1.554 36 R CA -0.581 55.525 56.100 0.010 0.000 0.952 36 R CB 0.541 30.846 30.300 0.009 0.000 1.691 36 R HN 0.727 nan 8.270 nan 0.000 0.512 37 Q N 1.177 120.981 119.800 0.006 0.000 2.380 37 Q HA 0.101 4.441 4.340 0.000 0.000 0.338 37 Q C -0.705 175.298 176.000 0.003 0.000 1.193 37 Q CA 1.342 57.148 55.803 0.004 0.000 1.023 37 Q CB 0.295 29.035 28.738 0.003 0.000 1.252 37 Q HN 0.676 nan 8.270 nan 0.000 0.422 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000