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 2zjr_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 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 2.642 123.054 120.400 0.021 0.000 2.535 2 K HA 0.758 5.078 4.320 -0.000 0.000 0.253 2 K C -1.756 174.853 176.600 0.016 0.000 0.953 2 K CA -0.588 55.711 56.287 0.020 0.000 0.863 2 K CB 1.625 34.142 32.500 0.028 0.000 1.111 2 K HN 0.559 nan 8.250 nan 0.000 0.431 3 V N 5.594 125.515 119.914 0.012 0.000 2.247 3 V HA 0.331 4.451 4.120 -0.000 0.000 0.262 3 V C 0.005 176.104 176.094 0.008 0.000 1.096 3 V CA -0.523 61.783 62.300 0.010 0.000 0.895 3 V CB 0.226 32.054 31.823 0.008 0.000 1.141 3 V HN 0.671 nan 8.190 nan 0.000 0.478 4 R N 1.404 121.908 120.500 0.008 0.000 2.674 4 R HA 0.427 4.767 4.340 -0.000 0.000 0.266 4 R C 1.424 177.726 176.300 0.003 0.000 1.016 4 R CA -0.155 55.949 56.100 0.006 0.000 1.062 4 R CB 1.484 31.788 30.300 0.007 0.000 1.142 4 R HN 0.486 nan 8.270 nan 0.000 0.517 5 S N -0.220 115.481 115.700 0.001 0.000 2.439 5 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 5 S C 0.841 175.439 174.600 -0.003 0.000 1.029 5 S CA 0.675 58.874 58.200 -0.001 0.000 0.946 5 S CB 0.198 63.397 63.200 -0.001 0.000 0.797 5 S HN 0.445 nan 8.310 nan 0.000 0.504 6 S N 1.955 117.653 115.700 -0.002 0.000 2.891 6 S HA 0.485 4.955 4.470 -0.000 0.000 0.186 6 S C -0.557 174.040 174.600 -0.006 0.000 1.401 6 S CA -0.583 57.614 58.200 -0.004 0.000 1.035 6 S CB 0.056 63.254 63.200 -0.004 0.000 1.293 6 S HN 0.241 nan 8.310 nan 0.000 0.493 7 V N 5.523 125.433 119.914 -0.007 0.000 2.614 7 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 7 V C 0.022 176.106 176.094 -0.016 0.000 1.049 7 V CA 0.176 62.470 62.300 -0.010 0.000 1.038 7 V CB 0.884 32.703 31.823 -0.007 0.000 0.980 7 V HN 0.844 nan 8.190 nan 0.000 0.481 8 K N 3.297 123.682 120.400 -0.025 0.000 2.625 8 K HA 0.553 4.873 4.320 -0.000 0.000 0.284 8 K C -1.359 175.205 176.600 -0.060 0.000 0.984 8 K CA -1.348 54.919 56.287 -0.035 0.000 0.865 8 K CB 0.968 33.451 32.500 -0.028 0.000 1.468 8 K HN 0.175 nan 8.250 nan 0.000 0.407 9 K N 0.829 121.188 120.400 -0.068 0.000 2.552 9 K HA -0.035 4.285 4.320 -0.000 0.000 0.276 9 K C 0.307 176.816 176.600 -0.152 0.000 0.960 9 K CA 1.037 57.260 56.287 -0.107 0.000 0.961 9 K CB 0.006 32.459 32.500 -0.079 0.000 0.902 9 K HN 0.761 nan 8.250 nan 0.000 0.515 10 M N -0.586 118.850 119.600 -0.274 0.000 2.163 10 M HA 0.138 4.618 4.480 -0.000 0.000 0.356 10 M C -0.900 175.227 176.300 -0.288 0.000 0.863 10 M CA -0.229 54.866 55.300 -0.343 0.000 1.113 10 M CB 0.841 33.074 32.600 -0.611 0.000 2.038 10 M HN 0.748 nan 8.290 nan 0.000 0.691 11 C N -1.555 117.601 119.300 -0.241 0.000 3.249 11 C HA 0.287 4.747 4.460 -0.000 0.000 0.358 11 C C -1.154 173.812 174.990 -0.041 0.000 1.187 11 C CA -1.235 57.745 59.018 -0.065 0.000 1.170 11 C CB 0.410 28.205 27.740 0.091 0.000 1.478 11 C HN 0.386 nan 8.230 nan 0.000 0.508 12 D N 3.019 123.416 120.400 -0.006 0.000 2.836 12 D HA 0.122 4.763 4.640 -0.000 0.000 0.221 12 D C 1.004 177.308 176.300 0.007 0.000 1.062 12 D CA 1.064 55.063 54.000 -0.002 0.000 1.264 12 D CB -0.097 40.707 40.800 0.006 0.000 1.161 12 D HN 0.558 nan 8.370 nan 0.000 0.451 13 N N -1.087 117.613 118.700 0.001 0.000 2.228 13 N HA -0.054 4.686 4.740 -0.000 0.000 0.299 13 N C -0.198 175.313 175.510 0.002 0.000 0.829 13 N CA -0.163 52.897 53.050 0.016 0.000 0.772 13 N CB -0.027 38.491 38.487 0.052 0.000 2.041 13 N HN 0.163 nan 8.380 nan 0.000 1.019 14 C N 4.260 123.545 119.300 -0.025 0.000 1.798 14 C HA -0.054 4.406 4.460 -0.000 0.000 0.435 14 C C 0.823 175.799 174.990 -0.023 0.000 1.503 14 C CA 0.354 59.347 59.018 -0.041 0.000 1.518 14 C CB -1.776 25.899 27.740 -0.108 0.000 2.822 14 C HN 0.085 nan 8.230 nan 0.000 0.608 15 K N 2.964 123.360 120.400 -0.006 0.000 2.319 15 K HA 0.242 4.562 4.320 -0.000 0.000 0.237 15 K C -0.241 176.357 176.600 -0.004 0.000 1.113 15 K CA -0.402 55.882 56.287 -0.004 0.000 1.072 15 K CB 0.662 33.164 32.500 0.004 0.000 1.734 15 K HN 0.499 nan 8.250 nan 0.000 0.429 16 V N 3.725 123.633 119.914 -0.010 0.000 2.546 16 V HA -0.093 4.027 4.120 -0.000 0.000 0.279 16 V C 0.619 176.711 176.094 -0.003 0.000 0.968 16 V CA 0.395 62.690 62.300 -0.009 0.000 1.157 16 V CB -0.715 31.100 31.823 -0.014 0.000 0.938 16 V HN 0.290 nan 8.190 nan 0.000 0.464 17 V N 6.630 126.546 119.914 0.002 0.000 3.134 17 V HA 0.576 4.696 4.120 -0.000 0.000 0.313 17 V C 0.521 176.618 176.094 0.006 0.000 1.069 17 V CA -1.035 61.269 62.300 0.006 0.000 1.048 17 V CB 1.809 33.639 31.823 0.011 0.000 1.119 17 V HN 0.671 nan 8.190 nan 0.000 0.461 18 R N 1.673 122.178 120.500 0.009 0.000 2.639 18 R HA 0.391 4.731 4.340 -0.000 0.000 0.273 18 R C 0.045 176.356 176.300 0.020 0.000 1.732 18 R CA -0.309 55.796 56.100 0.008 0.000 1.586 18 R CB 1.008 31.309 30.300 0.002 0.000 1.263 18 R HN 0.710 nan 8.270 nan 0.000 0.615 19 R N -0.260 120.258 120.500 0.030 0.000 2.879 19 R HA 0.091 4.431 4.340 -0.000 0.000 0.219 19 R C 0.226 176.577 176.300 0.084 0.000 1.167 19 R CA -0.627 55.507 56.100 0.057 0.000 1.062 19 R CB -0.011 30.325 30.300 0.059 0.000 1.093 19 R HN 0.265 nan 8.270 nan 0.000 0.510 20 H N 0.328 119.398 119.070 0.001 0.000 3.327 20 H HA -0.036 4.520 4.556 -0.000 0.000 0.229 20 H C 1.088 176.417 175.328 0.001 0.000 0.895 20 H CA 1.150 57.199 56.048 0.001 0.000 1.380 20 H CB -0.822 28.941 29.762 0.001 0.000 1.545 20 H HN 0.773 nan 8.280 nan 0.000 0.509 21 G N 3.870 112.536 108.800 -0.222 0.000 2.300 21 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.267 21 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.267 21 G C 0.779 175.621 174.900 -0.096 0.000 0.980 21 G CA 0.903 45.879 45.100 -0.207 0.000 0.635 21 G HN 0.724 nan 8.290 nan 0.000 0.552 22 R N -0.462 120.010 120.500 -0.047 0.000 2.604 22 R HA 0.617 4.957 4.340 -0.000 0.000 0.287 22 R C -0.086 176.210 176.300 -0.008 0.000 0.970 22 R CA -0.490 55.598 56.100 -0.019 0.000 0.946 22 R CB 1.579 31.880 30.300 0.001 0.000 1.127 22 R HN 0.120 nan 8.270 nan 0.000 0.473 23 V N 6.050 125.959 119.914 -0.008 0.000 2.385 23 V HA 0.332 4.452 4.120 -0.000 0.000 0.269 23 V C -0.318 175.776 176.094 0.000 0.000 1.043 23 V CA -0.378 61.919 62.300 -0.005 0.000 0.906 23 V CB 0.704 32.522 31.823 -0.008 0.000 0.995 23 V HN 0.530 nan 8.190 nan 0.000 0.467 24 L N 5.250 126.475 121.223 0.004 0.000 2.256 24 L HA 0.774 5.114 4.340 -0.000 0.000 0.261 24 L C -0.339 176.533 176.870 0.005 0.000 1.022 24 L CA -0.722 54.123 54.840 0.007 0.000 0.828 24 L CB 2.029 44.096 42.059 0.013 0.000 1.374 24 L HN 0.322 nan 8.230 nan 0.000 0.436 25 V N 1.776 121.695 119.914 0.009 0.000 2.569 25 V HA 0.525 4.645 4.120 -0.000 0.000 0.301 25 V C -0.839 175.267 176.094 0.019 0.000 1.044 25 V CA -0.455 61.849 62.300 0.007 0.000 0.874 25 V CB 1.799 33.621 31.823 -0.000 0.000 1.002 25 V HN 0.617 nan 8.190 nan 0.000 0.424 26 I N 2.592 123.173 120.570 0.018 0.000 2.439 26 I HA 0.831 5.001 4.170 -0.000 0.000 0.283 26 I C -0.584 175.553 176.117 0.033 0.000 1.023 26 I CA -0.287 61.030 61.300 0.028 0.000 1.100 26 I CB 1.531 39.543 38.000 0.021 0.000 1.238 26 I HN 0.634 nan 8.210 nan 0.000 0.445 27 C N 4.463 123.799 119.300 0.061 0.000 2.634 27 C HA 0.563 5.023 4.460 -0.000 0.000 0.313 27 C C 1.949 176.989 174.990 0.083 0.000 1.198 27 C CA 0.467 59.536 59.018 0.085 0.000 1.605 27 C CB 1.986 29.820 27.740 0.157 0.000 2.196 27 C HN 1.063 nan 8.230 nan 0.000 0.486 28 S N 3.360 119.103 115.700 0.070 0.000 2.378 28 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 28 S C 0.784 175.405 174.600 0.035 0.000 1.052 28 S CA 1.665 59.892 58.200 0.045 0.000 1.084 28 S CB -0.849 62.374 63.200 0.038 0.000 0.950 28 S HN 0.977 nan 8.310 nan 0.000 0.440 29 N N 1.604 120.330 118.700 0.044 0.000 2.492 29 N HA 0.053 4.793 4.740 -0.000 0.000 0.260 29 N C 1.309 176.810 175.510 -0.015 0.000 1.215 29 N CA 0.591 53.617 53.050 -0.040 0.000 0.923 29 N CB 1.710 40.069 38.487 -0.212 0.000 1.092 29 N HN 0.303 nan 8.380 nan 0.000 0.448 30 V N 2.373 122.262 119.914 -0.041 0.000 2.446 30 V HA -0.008 4.112 4.120 -0.000 0.000 0.244 30 V C 1.693 177.781 176.094 -0.010 0.000 1.039 30 V CA 1.092 63.386 62.300 -0.009 0.000 1.045 30 V CB -0.675 31.141 31.823 -0.012 0.000 0.681 30 V HN 0.508 nan 8.190 nan 0.000 0.459 31 K N 0.152 120.512 120.400 -0.068 0.000 2.520 31 K HA -0.114 4.206 4.320 -0.000 0.000 0.197 31 K C 1.755 178.372 176.600 0.028 0.000 1.044 31 K CA 1.629 57.886 56.287 -0.049 0.000 0.938 31 K CB -0.982 31.461 32.500 -0.096 0.000 0.767 31 K HN 0.781 nan 8.250 nan 0.000 0.481 32 H N -0.121 118.950 119.070 0.002 0.000 2.563 32 H HA 0.159 4.715 4.556 0.000 0.000 0.264 32 H C -0.124 175.206 175.328 0.002 0.000 0.957 32 H CA -0.400 55.649 56.048 0.002 0.000 1.173 32 H CB 0.440 30.203 29.762 0.002 0.000 1.420 32 H HN -0.025 nan 8.280 nan 0.000 0.551 33 K N 2.853 123.323 120.400 0.118 0.000 2.255 33 K HA -0.061 4.259 4.320 -0.000 0.000 0.269 33 K C -0.019 176.612 176.600 0.051 0.000 1.158 33 K CA 0.449 56.776 56.287 0.066 0.000 1.155 33 K CB 0.195 32.720 32.500 0.042 0.000 0.889 33 K HN 0.425 nan 8.250 nan 0.000 0.440 34 Q N 1.666 121.490 119.800 0.041 0.000 2.166 34 Q HA 0.561 4.901 4.340 -0.000 0.000 0.226 34 Q C -0.474 175.536 176.000 0.018 0.000 0.989 34 Q CA -0.847 54.972 55.803 0.026 0.000 0.966 34 Q CB 1.627 30.375 28.738 0.016 0.000 1.173 34 Q HN 0.376 nan 8.270 nan 0.000 0.509 35 R N -0.095 120.412 120.500 0.013 0.000 4.599 35 R HA -0.012 4.328 4.340 -0.000 0.000 0.243 35 R C -0.264 176.040 176.300 0.007 0.000 1.010 35 R CA -0.004 56.102 56.100 0.010 0.000 1.340 35 R CB 0.623 30.931 30.300 0.013 0.000 1.223 35 R HN 0.704 nan 8.270 nan 0.000 0.609 36 Q N 0.486 120.288 119.800 0.003 0.000 2.172 36 Q HA 0.067 4.407 4.340 -0.000 0.000 0.200 36 Q C 0.777 176.777 176.000 0.001 0.000 0.964 36 Q CA 1.553 57.356 55.803 0.000 0.000 0.855 36 Q CB 0.364 29.100 28.738 -0.004 0.000 0.918 36 Q HN 0.657 nan 8.270 nan 0.000 0.444 37 G N 0.000 108.802 108.800 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 45.102 45.100 0.004 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925