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 2zjp_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRSSVKKM CDNCKVVRRH GRVLVICSNV 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 K N 3.726 124.138 120.400 0.019 0.000 2.425 2 K HA 0.736 5.056 4.320 0.000 0.000 0.259 2 K C -1.580 175.027 176.600 0.011 0.000 0.978 2 K CA -0.594 55.703 56.287 0.016 0.000 0.883 2 K CB 1.195 33.708 32.500 0.022 0.000 1.110 2 K HN 0.614 nan 8.250 nan 0.000 0.436 3 V N 5.635 125.554 119.914 0.008 0.000 2.353 3 V HA 0.346 4.466 4.120 0.000 0.000 0.264 3 V C 0.093 176.189 176.094 0.003 0.000 1.049 3 V CA -0.403 61.901 62.300 0.005 0.000 0.896 3 V CB 0.575 32.401 31.823 0.005 0.000 1.025 3 V HN 0.725 nan 8.190 nan 0.000 0.475 4 R N 2.298 122.798 120.500 0.000 0.000 2.892 4 R HA 0.476 4.816 4.340 0.000 0.000 0.265 4 R C 1.102 177.399 176.300 -0.005 0.000 1.025 4 R CA -0.384 55.714 56.100 -0.002 0.000 0.982 4 R CB 1.780 32.077 30.300 -0.004 0.000 1.185 4 R HN 0.560 nan 8.270 nan 0.000 0.484 5 S N -0.383 115.313 115.700 -0.006 0.000 2.470 5 S HA 0.013 4.483 4.470 0.000 0.000 0.222 5 S C 0.529 175.124 174.600 -0.009 0.000 1.024 5 S CA 0.412 58.607 58.200 -0.007 0.000 0.931 5 S CB 0.273 63.469 63.200 -0.006 0.000 0.791 5 S HN 0.400 nan 8.310 nan 0.000 0.513 6 S N 1.832 117.526 115.700 -0.010 0.000 2.512 6 S HA 0.562 5.032 4.470 0.000 0.000 0.291 6 S C -0.804 173.786 174.600 -0.016 0.000 1.151 6 S CA -0.553 57.639 58.200 -0.013 0.000 1.120 6 S CB 0.501 63.694 63.200 -0.012 0.000 1.029 6 S HN 0.231 nan 8.310 nan 0.000 0.485 7 V N 6.933 126.837 119.914 -0.016 0.000 2.439 7 V HA 0.619 4.739 4.120 0.000 0.000 0.282 7 V C -0.028 176.050 176.094 -0.026 0.000 1.039 7 V CA -0.294 61.994 62.300 -0.020 0.000 0.913 7 V CB 1.127 32.941 31.823 -0.015 0.000 0.983 7 V HN 0.865 nan 8.190 nan 0.000 0.460 8 K N 3.134 123.512 120.400 -0.037 0.000 2.607 8 K HA 0.625 4.945 4.320 0.000 0.000 0.287 8 K C -1.324 175.235 176.600 -0.069 0.000 0.996 8 K CA -1.350 54.911 56.287 -0.044 0.000 0.876 8 K CB 1.321 33.798 32.500 -0.039 0.000 1.496 8 K HN 0.173 nan 8.250 nan 0.000 0.415 9 K N 0.543 120.904 120.400 -0.067 0.000 2.339 9 K HA 0.046 4.366 4.320 0.000 0.000 0.260 9 K C 0.468 176.971 176.600 -0.161 0.000 0.989 9 K CA 0.897 57.128 56.287 -0.093 0.000 0.888 9 K CB 0.064 32.529 32.500 -0.057 0.000 0.983 9 K HN 0.736 nan 8.250 nan 0.000 0.515 10 M N -1.169 118.281 119.600 -0.250 0.000 2.114 10 M HA 0.127 4.607 4.480 0.000 0.000 0.325 10 M C -0.385 175.803 176.300 -0.187 0.000 0.946 10 M CA -0.096 54.971 55.300 -0.389 0.000 1.137 10 M CB 0.739 32.691 32.600 -1.080 0.000 2.041 10 M HN 0.805 nan 8.290 nan 0.000 0.692 11 C N -2.262 117.000 119.300 -0.063 0.000 3.230 11 C HA 0.456 4.916 4.460 0.000 0.000 0.376 11 C C -0.960 174.058 174.990 0.046 0.000 1.956 11 C CA -0.820 58.234 59.018 0.061 0.000 1.141 11 C CB 0.582 28.445 27.740 0.205 0.000 2.302 11 C HN 0.245 nan 8.230 nan 0.000 0.422 12 D N 1.608 122.040 120.400 0.053 0.000 3.060 12 D HA 0.316 4.957 4.640 0.000 0.000 0.245 12 D C 0.670 176.994 176.300 0.040 0.000 1.274 12 D CA 0.300 54.321 54.000 0.035 0.000 0.864 12 D CB -0.189 40.626 40.800 0.026 0.000 1.073 12 D HN 0.456 nan 8.370 nan 0.000 0.473 13 N N -1.012 117.720 118.700 0.054 0.000 2.121 13 N HA -0.019 4.721 4.740 0.000 0.000 0.254 13 N C -0.159 175.382 175.510 0.051 0.000 1.140 13 N CA -0.055 53.026 53.050 0.052 0.000 0.785 13 N CB 0.191 38.717 38.487 0.065 0.000 1.564 13 N HN 0.127 nan 8.380 nan 0.000 0.536 14 C N 3.907 123.243 119.300 0.060 0.000 2.250 14 C HA 0.002 4.462 4.460 0.000 0.000 0.405 14 C C 0.794 175.795 174.990 0.019 0.000 1.516 14 C CA 0.091 59.131 59.018 0.037 0.000 1.412 14 C CB -1.808 25.930 27.740 -0.003 0.000 2.534 14 C HN 0.070 nan 8.230 nan 0.000 0.621 15 K N 2.760 123.173 120.400 0.021 0.000 2.356 15 K HA 0.275 4.595 4.320 0.000 0.000 0.243 15 K C -0.410 176.197 176.600 0.010 0.000 1.072 15 K CA -0.405 55.890 56.287 0.014 0.000 1.014 15 K CB 0.870 33.379 32.500 0.015 0.000 1.523 15 K HN 0.489 nan 8.250 nan 0.000 0.455 16 V N 4.172 124.089 119.914 0.004 0.000 2.456 16 V HA -0.068 4.052 4.120 0.000 0.000 0.247 16 V C 0.798 176.895 176.094 0.004 0.000 1.056 16 V CA 0.141 62.442 62.300 0.001 0.000 1.203 16 V CB -0.943 30.877 31.823 -0.005 0.000 1.185 16 V HN 0.353 nan 8.190 nan 0.000 0.477 17 V N 5.842 125.760 119.914 0.007 0.000 3.385 17 V HA 0.422 4.542 4.120 0.000 0.000 0.301 17 V C 0.760 176.858 176.094 0.007 0.000 1.082 17 V CA -0.697 61.608 62.300 0.009 0.000 1.085 17 V CB 0.971 32.802 31.823 0.013 0.000 1.152 17 V HN 0.704 nan 8.190 nan 0.000 0.465 18 R N 1.200 121.705 120.500 0.009 0.000 2.818 18 R HA 0.344 4.684 4.340 0.000 0.000 0.258 18 R C -0.038 176.272 176.300 0.017 0.000 1.797 18 R CA -0.321 55.783 56.100 0.007 0.000 1.532 18 R CB 1.064 31.365 30.300 0.002 0.000 1.413 18 R HN 0.714 nan 8.270 nan 0.000 0.622 19 R N -0.229 120.287 120.500 0.027 0.000 3.074 19 R HA 0.096 4.436 4.340 0.000 0.000 0.193 19 R C 0.325 176.673 176.300 0.079 0.000 0.992 19 R CA -0.598 55.534 56.100 0.053 0.000 1.177 19 R CB -0.101 30.234 30.300 0.059 0.000 0.860 19 R HN 0.254 nan 8.270 nan 0.000 0.490 20 H N 0.666 119.737 119.070 0.002 0.000 3.257 20 H HA -0.023 4.533 4.556 -0.000 0.000 0.256 20 H C 0.466 175.794 175.328 0.001 0.000 0.885 20 H CA 0.678 56.727 56.048 0.001 0.000 1.406 20 H CB -0.795 28.968 29.762 0.001 0.000 1.506 20 H HN 0.744 nan 8.280 nan 0.000 0.527 21 G N 4.512 113.170 108.800 -0.237 0.000 2.410 21 G HA2 -0.313 3.647 3.960 0.000 0.000 0.286 21 G HA3 -0.313 3.647 3.960 0.000 0.000 0.286 21 G C 0.213 175.020 174.900 -0.154 0.000 0.884 21 G CA 1.058 46.014 45.100 -0.240 0.000 1.130 21 G HN 0.850 nan 8.290 nan 0.000 0.492 22 R N -1.414 119.042 120.500 -0.074 0.000 2.604 22 R HA 0.534 4.874 4.340 0.000 0.000 0.270 22 R C -0.754 175.535 176.300 -0.019 0.000 1.052 22 R CA -0.671 55.404 56.100 -0.042 0.000 0.902 22 R CB 1.657 31.944 30.300 -0.023 0.000 1.233 22 R HN 0.223 nan 8.270 nan 0.000 0.455 23 V N 5.757 125.661 119.914 -0.017 0.000 2.364 23 V HA 0.468 4.588 4.120 0.000 0.000 0.272 23 V C -0.270 175.821 176.094 -0.004 0.000 1.036 23 V CA -0.445 61.849 62.300 -0.010 0.000 0.880 23 V CB 0.807 32.622 31.823 -0.012 0.000 0.991 23 V HN 0.537 nan 8.190 nan 0.000 0.460 24 L N 5.064 126.288 121.223 0.001 0.000 2.216 24 L HA 0.748 5.088 4.340 0.000 0.000 0.260 24 L C -0.302 176.572 176.870 0.005 0.000 1.036 24 L CA -0.744 54.099 54.840 0.005 0.000 0.914 24 L CB 1.867 43.933 42.059 0.011 0.000 1.501 24 L HN 0.325 nan 8.230 nan 0.000 0.485 25 V N 1.767 121.688 119.914 0.011 0.000 2.509 25 V HA 0.427 4.547 4.120 0.000 0.000 0.289 25 V C -0.797 175.313 176.094 0.027 0.000 1.026 25 V CA -0.441 61.867 62.300 0.013 0.000 0.872 25 V CB 1.458 33.285 31.823 0.007 0.000 1.017 25 V HN 0.567 nan 8.190 nan 0.000 0.436 26 I N 2.511 123.098 120.570 0.027 0.000 2.339 26 I HA 0.858 5.028 4.170 0.000 0.000 0.290 26 I C -0.272 175.872 176.117 0.045 0.000 0.994 26 I CA -0.216 61.104 61.300 0.033 0.000 1.191 26 I CB 1.397 39.411 38.000 0.024 0.000 1.343 26 I HN 0.617 nan 8.210 nan 0.000 0.458 27 C N 4.478 123.815 119.300 0.062 0.000 2.802 27 C HA 0.546 5.006 4.460 0.000 0.000 0.307 27 C C 1.906 176.922 174.990 0.043 0.000 1.222 27 C CA 0.365 59.431 59.018 0.080 0.000 1.580 27 C CB 1.919 29.765 27.740 0.176 0.000 2.119 27 C HN 1.058 nan 8.230 nan 0.000 0.479 28 S N 3.100 118.817 115.700 0.029 0.000 2.365 28 S HA -0.197 4.273 4.470 0.000 0.000 0.225 28 S C 0.735 175.321 174.600 -0.024 0.000 1.039 28 S CA 1.501 59.703 58.200 0.002 0.000 1.033 28 S CB -0.709 62.490 63.200 -0.001 0.000 0.887 28 S HN 0.949 nan 8.310 nan 0.000 0.447 29 N N 1.327 119.991 118.700 -0.060 0.000 2.518 29 N HA 0.080 4.820 4.740 0.000 0.000 0.266 29 N C 1.195 176.657 175.510 -0.080 0.000 1.196 29 N CA 0.554 53.516 53.050 -0.147 0.000 0.947 29 N CB 1.795 40.031 38.487 -0.419 0.000 1.098 29 N HN 0.272 nan 8.380 nan 0.000 0.450 30 V N 1.700 121.574 119.914 -0.066 0.000 2.878 30 V HA 0.087 4.207 4.120 0.000 0.000 0.250 30 V C 1.679 177.775 176.094 0.003 0.000 1.075 30 V CA 0.810 63.101 62.300 -0.016 0.000 1.096 30 V CB -0.452 31.363 31.823 -0.014 0.000 0.724 30 V HN 0.443 nan 8.190 nan 0.000 0.467 31 K N 0.275 120.654 120.400 -0.036 0.000 2.442 31 K HA -0.030 4.290 4.320 0.000 0.000 0.198 31 K C 1.790 178.482 176.600 0.153 0.000 1.044 31 K CA 1.395 57.694 56.287 0.020 0.000 0.948 31 K CB -0.692 31.797 32.500 -0.019 0.000 0.762 31 K HN 0.740 nan 8.250 nan 0.000 0.472 32 H N -0.448 118.623 119.070 0.001 0.000 2.575 32 H HA 0.160 4.716 4.556 0.000 0.000 0.267 32 H C -0.150 175.179 175.328 0.002 0.000 0.966 32 H CA -0.374 55.674 56.048 0.001 0.000 1.165 32 H CB 0.453 30.216 29.762 0.001 0.000 1.433 32 H HN -0.054 nan 8.280 nan 0.000 0.544 33 K N 2.769 123.239 120.400 0.117 0.000 2.163 33 K HA -0.008 4.312 4.320 0.000 0.000 0.267 33 K C -0.029 176.599 176.600 0.047 0.000 1.098 33 K CA 0.241 56.567 56.287 0.065 0.000 1.062 33 K CB 0.223 32.748 32.500 0.042 0.000 1.033 33 K HN 0.367 nan 8.250 nan 0.000 0.396 34 Q N 1.710 121.531 119.800 0.035 0.000 2.193 34 Q HA 0.472 4.812 4.340 0.000 0.000 0.246 34 Q C -0.508 175.500 176.000 0.012 0.000 0.959 34 Q CA -0.676 55.138 55.803 0.018 0.000 0.904 34 Q CB 1.753 30.492 28.738 0.001 0.000 1.238 34 Q HN 0.363 nan 8.270 nan 0.000 0.469 35 R N 0.439 120.943 120.500 0.007 0.000 2.647 35 R HA 0.057 4.397 4.340 0.000 0.000 0.260 35 R C -0.092 176.209 176.300 0.001 0.000 1.154 35 R CA -0.047 56.057 56.100 0.006 0.000 1.029 35 R CB 0.944 31.250 30.300 0.010 0.000 1.262 35 R HN 0.728 nan 8.270 nan 0.000 0.437 36 Q N 0.683 120.482 119.800 -0.002 0.000 2.172 36 Q HA 0.061 4.401 4.340 0.000 0.000 0.200 36 Q C 0.693 176.691 176.000 -0.004 0.000 0.964 36 Q CA 1.432 57.232 55.803 -0.005 0.000 0.855 36 Q CB 0.443 29.175 28.738 -0.009 0.000 0.918 36 Q HN 0.680 nan 8.270 nan 0.000 0.444 37 G N 0.000 108.798 108.800 -0.003 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 45.099 45.100 -0.001 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925