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 2z4n_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 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.167 122.579 120.400 0.019 0.000 2.090 2 K HA 0.705 5.025 4.320 0.000 0.000 0.250 2 K C 0.284 176.892 176.600 0.013 0.000 1.004 2 K CA -0.077 56.219 56.287 0.016 0.000 0.919 2 K CB 1.475 33.986 32.500 0.018 0.000 1.045 2 K HN 0.528 nan 8.250 nan 0.000 0.471 3 V N -1.192 118.728 119.914 0.009 0.000 3.001 3 V HA 0.372 4.492 4.120 0.000 0.000 0.228 3 V C -0.036 176.062 176.094 0.005 0.000 1.204 3 V CA -0.143 62.161 62.300 0.007 0.000 1.247 3 V CB -1.017 30.810 31.823 0.006 0.000 1.093 3 V HN 0.947 nan 8.190 nan 0.000 0.504 4 R N 0.290 120.792 120.500 0.004 0.000 3.460 4 R HA -0.195 4.145 4.340 0.000 0.000 0.622 4 R C 0.890 177.191 176.300 0.002 0.000 0.241 4 R CA 0.687 56.788 56.100 0.002 0.000 1.913 4 R CB -1.486 28.815 30.300 0.001 0.000 0.884 4 R HN 0.831 nan 8.270 nan 0.000 0.616 5 A N 0.122 122.942 122.820 0.000 0.000 2.115 5 A HA 0.179 4.499 4.320 0.000 0.000 0.211 5 A C 0.292 177.875 177.584 -0.001 0.000 1.169 5 A CA 0.736 52.773 52.037 0.000 0.000 0.787 5 A CB 0.493 19.492 19.000 -0.000 0.000 0.858 5 A HN 0.408 nan 8.150 nan 0.000 0.474 6 S N 0.102 115.801 115.700 -0.002 0.000 2.150 6 S HA 0.276 4.746 4.470 0.000 0.000 0.171 6 S C 0.879 175.477 174.600 -0.004 0.000 1.620 6 S CA 0.002 58.201 58.200 -0.003 0.000 1.190 6 S CB 0.873 64.070 63.200 -0.005 0.000 1.102 6 S HN 0.381 nan 8.310 nan 0.000 0.464 7 V N 2.581 122.494 119.914 -0.001 0.000 2.214 7 V HA -0.094 4.026 4.120 0.000 0.000 0.247 7 V C 0.863 176.954 176.094 -0.005 0.000 1.051 7 V CA 2.285 64.585 62.300 -0.000 0.000 1.003 7 V CB -0.627 31.198 31.823 0.004 0.000 0.635 7 V HN 0.939 nan 8.190 nan 0.000 0.447 8 K N -1.093 119.303 120.400 -0.006 0.000 2.598 8 K HA -0.229 4.091 4.320 0.000 0.000 0.593 8 K C 0.080 176.671 176.600 -0.016 0.000 2.574 8 K CA 0.987 57.267 56.287 -0.012 0.000 1.992 8 K CB -0.150 32.340 32.500 -0.017 0.000 2.737 8 K HN 0.811 nan 8.250 nan 0.000 0.172 9 K N 1.645 122.033 120.400 -0.020 0.000 2.774 9 K HA 0.481 4.801 4.320 0.000 0.000 0.297 9 K C 1.120 177.679 176.600 -0.069 0.000 1.044 9 K CA 0.414 56.685 56.287 -0.027 0.000 1.011 9 K CB -0.072 32.417 32.500 -0.019 0.000 1.214 9 K HN 0.545 nan 8.250 nan 0.000 0.477 10 L N -2.583 118.579 121.223 -0.101 0.000 1.874 10 L HA 0.174 4.514 4.340 0.000 0.000 0.101 10 L C 0.204 176.970 176.870 -0.172 0.000 1.555 10 L CA 0.088 54.802 54.840 -0.211 0.000 1.031 10 L CB 0.344 42.113 42.059 -0.484 0.000 2.011 10 L HN 0.911 nan 8.230 nan 0.000 0.446 11 C N -0.303 118.901 119.300 -0.160 0.000 2.576 11 C HA 0.379 4.839 4.460 0.000 0.000 0.394 11 C C 1.823 176.825 174.990 0.019 0.000 1.876 11 C CA -0.056 58.948 59.018 -0.024 0.000 1.858 11 C CB 0.529 28.339 27.740 0.116 0.000 1.943 11 C HN 0.681 nan 8.230 nan 0.000 0.479 12 R N 0.757 121.279 120.500 0.037 0.000 2.299 12 R HA 0.135 4.475 4.340 0.000 0.000 0.197 12 R C 0.726 177.049 176.300 0.040 0.000 0.971 12 R CA 0.937 57.054 56.100 0.029 0.000 1.030 12 R CB -0.661 29.653 30.300 0.023 0.000 0.932 12 R HN 0.660 nan 8.270 nan 0.000 0.477 13 N N 0.499 119.239 118.700 0.067 0.000 2.276 13 N HA 0.080 4.820 4.740 0.000 0.000 0.212 13 N C -0.667 174.887 175.510 0.073 0.000 1.127 13 N CA -0.047 53.040 53.050 0.063 0.000 0.834 13 N CB 0.556 39.080 38.487 0.061 0.000 1.014 13 N HN 0.163 nan 8.380 nan 0.000 0.491 14 C N 0.956 120.298 119.300 0.070 0.000 2.369 14 C HA 0.259 4.719 4.460 0.000 0.000 0.358 14 C C 1.787 176.797 174.990 0.033 0.000 1.274 14 C CA -0.493 58.560 59.018 0.060 0.000 1.935 14 C CB 1.621 29.387 27.740 0.043 0.000 2.431 14 C HN 0.321 nan 8.230 nan 0.000 0.545 15 K N 1.950 122.367 120.400 0.029 0.000 2.240 15 K HA 0.346 4.666 4.320 0.000 0.000 0.202 15 K C 0.400 177.008 176.600 0.014 0.000 1.053 15 K CA 0.581 56.879 56.287 0.019 0.000 0.973 15 K CB -0.156 32.354 32.500 0.016 0.000 0.924 15 K HN 0.724 nan 8.250 nan 0.000 0.477 16 I N 0.887 121.467 120.570 0.016 0.000 6.333 16 I HA -0.195 3.975 4.170 0.000 0.000 0.126 16 I C -0.952 175.171 176.117 0.009 0.000 1.824 16 I CA -0.239 61.068 61.300 0.012 0.000 2.037 16 I CB -1.531 36.474 38.000 0.007 0.000 3.472 16 I HN -0.191 nan 8.210 nan 0.000 0.169 17 V N 3.477 123.397 119.914 0.010 0.000 2.834 17 V HA 0.267 4.387 4.120 0.000 0.000 0.301 17 V C 0.769 176.867 176.094 0.007 0.000 1.066 17 V CA -0.262 62.042 62.300 0.008 0.000 1.052 17 V CB 1.791 33.619 31.823 0.008 0.000 1.021 17 V HN 0.481 nan 8.190 nan 0.000 0.480 18 K N 3.515 123.918 120.400 0.005 0.000 2.562 18 K HA 0.415 4.735 4.320 0.000 0.000 0.206 18 K C -0.376 176.226 176.600 0.004 0.000 1.033 18 K CA -0.505 55.785 56.287 0.004 0.000 1.029 18 K CB 0.367 32.869 32.500 0.003 0.000 1.393 18 K HN 0.639 nan 8.250 nan 0.000 0.539 19 R N 2.604 123.106 120.500 0.004 0.000 2.297 19 R HA 0.157 4.497 4.340 0.000 0.000 0.308 19 R C 0.101 176.402 176.300 0.003 0.000 1.029 19 R CA -0.488 55.614 56.100 0.003 0.000 0.929 19 R CB 0.834 31.136 30.300 0.004 0.000 1.046 19 R HN 0.687 nan 8.270 nan 0.000 0.461 20 D N 1.242 121.644 120.400 0.002 0.000 4.365 20 D HA -0.243 4.397 4.640 0.000 0.000 0.211 20 D C 0.948 177.249 176.300 0.002 0.000 1.059 20 D CA 2.514 56.515 54.000 0.002 0.000 2.239 20 D CB -0.917 39.885 40.800 0.002 0.000 1.164 20 D HN 0.775 nan 8.370 nan 0.000 0.406 21 G N -0.810 107.991 108.800 0.002 0.000 3.812 21 G HA2 0.260 4.220 3.960 0.000 0.000 0.149 21 G HA3 0.260 4.220 3.960 0.000 0.000 0.149 21 G C 0.121 175.023 174.900 0.003 0.000 1.225 21 G CA 0.545 45.646 45.100 0.002 0.000 0.812 21 G HN 0.704 nan 8.290 nan 0.000 0.753 22 V N 1.465 121.381 119.914 0.003 0.000 2.421 22 V HA 0.413 4.533 4.120 0.000 0.000 0.271 22 V C 0.675 176.771 176.094 0.004 0.000 1.031 22 V CA -0.504 61.798 62.300 0.004 0.000 1.032 22 V CB 0.220 32.046 31.823 0.004 0.000 1.009 22 V HN 0.234 nan 8.190 nan 0.000 0.477 23 I N 5.848 126.420 120.570 0.004 0.000 2.501 23 I HA 0.168 4.338 4.170 0.000 0.000 0.305 23 I C 1.101 177.221 176.117 0.006 0.000 1.197 23 I CA 0.233 61.536 61.300 0.004 0.000 1.793 23 I CB -0.574 37.428 38.000 0.003 0.000 1.521 23 I HN 0.721 nan 8.210 nan 0.000 0.843 24 R N 3.341 123.845 120.500 0.007 0.000 2.574 24 R HA 0.639 4.979 4.340 0.000 0.000 0.266 24 R C -0.553 175.755 176.300 0.013 0.000 1.157 24 R CA -0.679 55.427 56.100 0.010 0.000 1.187 24 R CB 0.766 31.072 30.300 0.011 0.000 1.179 24 R HN 0.160 nan 8.270 nan 0.000 0.600 25 V N 1.734 121.659 119.914 0.019 0.000 2.638 25 V HA 0.400 4.520 4.120 0.000 0.000 0.306 25 V C -0.952 175.163 176.094 0.035 0.000 1.052 25 V CA -0.716 61.599 62.300 0.026 0.000 0.885 25 V CB 1.947 33.787 31.823 0.028 0.000 0.999 25 V HN 0.473 nan 8.190 nan 0.000 0.424 26 I N 3.907 124.499 120.570 0.035 0.000 2.436 26 I HA 0.414 4.584 4.170 0.000 0.000 0.289 26 I C -0.278 175.867 176.117 0.046 0.000 1.010 26 I CA -0.455 60.865 61.300 0.034 0.000 1.098 26 I CB 1.464 39.475 38.000 0.019 0.000 1.266 26 I HN 0.666 nan 8.210 nan 0.000 0.434 27 C N 5.488 124.815 119.300 0.044 0.000 2.301 27 C HA 0.445 4.905 4.460 0.000 0.000 0.323 27 C C 1.349 176.330 174.990 -0.015 0.000 1.265 27 C CA -0.395 58.648 59.018 0.042 0.000 1.503 27 C CB 0.274 28.055 27.740 0.068 0.000 2.195 27 C HN 0.888 nan 8.230 nan 0.000 0.477 28 S N 3.698 119.396 115.700 -0.004 0.000 2.803 28 S HA 0.321 4.791 4.470 0.000 0.000 0.228 28 S C 0.800 175.379 174.600 -0.034 0.000 0.953 28 S CA 0.378 58.568 58.200 -0.017 0.000 0.983 28 S CB 0.042 63.239 63.200 -0.004 0.000 0.784 28 S HN 1.087 nan 8.310 nan 0.000 0.498 29 A N 1.007 123.784 122.820 -0.071 0.000 1.878 29 A HA 0.418 4.738 4.320 0.000 0.000 0.201 29 A C 0.307 177.785 177.584 -0.176 0.000 1.831 29 A CA -0.148 51.831 52.037 -0.096 0.000 1.050 29 A CB 0.588 19.549 19.000 -0.066 0.000 1.063 29 A HN 0.346 nan 8.150 nan 0.000 0.588 30 E N 0.267 120.246 120.200 -0.368 0.000 2.165 30 E HA 0.356 4.706 4.350 0.000 0.000 0.266 30 E C -2.276 174.109 176.600 -0.359 0.000 0.889 30 E CA -1.788 54.342 56.400 -0.449 0.000 0.756 30 E CB 1.939 31.189 29.700 -0.750 0.000 1.131 30 E HN 0.049 nan 8.360 nan 0.000 0.411 31 P HA -0.080 nan 4.420 nan 0.000 0.225 31 P C 0.772 178.048 177.300 -0.040 0.000 1.148 31 P CA 1.012 64.064 63.100 -0.081 0.000 0.779 31 P CB 0.349 32.018 31.700 -0.051 0.000 0.780 32 K N -1.283 119.090 120.400 -0.045 0.000 2.283 32 K HA -0.113 4.207 4.320 0.000 0.000 0.202 32 K C 1.601 178.306 176.600 0.175 0.000 1.048 32 K CA 0.943 57.265 56.287 0.059 0.000 0.948 32 K CB -0.539 32.011 32.500 0.084 0.000 0.742 32 K HN 0.488 nan 8.250 nan 0.000 0.458 33 H N 0.695 119.765 119.070 -0.000 0.000 2.555 33 H HA 0.057 4.613 4.556 -0.000 0.000 0.269 33 H C -0.031 175.297 175.328 -0.000 0.000 0.988 33 H CA -0.110 55.938 56.048 -0.000 0.000 1.178 33 H CB 0.163 29.925 29.762 -0.000 0.000 1.373 33 H HN -0.021 nan 8.280 nan 0.000 0.588 34 K N 2.600 123.066 120.400 0.109 0.000 2.095 34 K HA 0.024 4.344 4.320 0.000 0.000 0.258 34 K C -0.003 176.624 176.600 0.044 0.000 1.120 34 K CA 0.019 56.340 56.287 0.058 0.000 1.026 34 K CB 0.474 32.991 32.500 0.028 0.000 1.256 34 K HN 0.342 nan 8.250 nan 0.000 0.360 35 Q N 1.052 120.876 119.800 0.041 0.000 2.514 35 Q HA 0.521 4.861 4.340 0.000 0.000 0.169 35 Q C 0.275 176.286 176.000 0.018 0.000 1.027 35 Q CA -0.630 55.188 55.803 0.026 0.000 0.988 35 Q CB 1.107 29.857 28.738 0.020 0.000 2.123 35 Q HN 0.390 nan 8.270 nan 0.000 0.480 36 R N -1.045 119.462 120.500 0.013 0.000 4.463 36 R HA 0.017 4.357 4.340 0.000 0.000 0.244 36 R C -1.278 175.026 176.300 0.007 0.000 0.918 36 R CA -0.421 55.685 56.100 0.010 0.000 0.668 36 R CB 0.194 30.499 30.300 0.009 0.000 1.969 36 R HN 0.652 nan 8.270 nan 0.000 0.368 37 Q N 0.665 120.468 119.800 0.006 0.000 2.402 37 Q HA -0.167 4.173 4.340 0.000 0.000 0.356 37 Q C -0.532 175.470 176.000 0.003 0.000 1.344 37 Q CA 0.879 56.685 55.803 0.004 0.000 1.062 37 Q CB -1.299 27.441 28.738 0.004 0.000 1.268 37 Q HN 0.583 nan 8.270 nan 0.000 0.383 38 G N 0.000 108.802 108.800 0.003 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 45.102 45.100 0.003 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000