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 2zjq_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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 3.318 123.729 120.400 0.019 0.000 2.521 2 K HA 0.724 5.044 4.320 0.000 0.000 0.248 2 K C -1.589 175.017 176.600 0.010 0.000 0.978 2 K CA -0.521 55.776 56.287 0.015 0.000 0.947 2 K CB 1.224 33.735 32.500 0.018 0.000 1.165 2 K HN 0.593 nan 8.250 nan 0.000 0.445 3 V N 5.444 125.363 119.914 0.008 0.000 2.356 3 V HA 0.318 4.438 4.120 0.000 0.000 0.258 3 V C 0.074 176.170 176.094 0.002 0.000 1.065 3 V CA -0.291 62.012 62.300 0.006 0.000 0.935 3 V CB 0.360 32.187 31.823 0.006 0.000 1.061 3 V HN 0.653 nan 8.190 nan 0.000 0.484 4 R N 2.329 122.829 120.500 -0.001 0.000 2.740 4 R HA 0.409 4.749 4.340 0.000 0.000 0.282 4 R C 1.254 177.551 176.300 -0.006 0.000 0.969 4 R CA -0.289 55.809 56.100 -0.004 0.000 0.918 4 R CB 1.929 32.224 30.300 -0.008 0.000 1.175 4 R HN 0.596 nan 8.270 nan 0.000 0.464 5 S N 0.843 116.539 115.700 -0.006 0.000 2.355 5 S HA -0.076 4.394 4.470 0.000 0.000 0.222 5 S C 0.864 175.458 174.600 -0.009 0.000 1.031 5 S CA 1.156 59.352 58.200 -0.007 0.000 0.993 5 S CB 0.062 63.258 63.200 -0.006 0.000 0.859 5 S HN 0.454 nan 8.310 nan 0.000 0.453 6 S N 1.447 117.140 115.700 -0.011 0.000 2.411 6 S HA 0.494 4.964 4.470 0.000 0.000 0.304 6 S C -0.876 173.713 174.600 -0.018 0.000 1.098 6 S CA -0.556 57.635 58.200 -0.014 0.000 1.068 6 S CB 0.436 63.627 63.200 -0.015 0.000 1.032 6 S HN 0.270 nan 8.310 nan 0.000 0.511 7 V N 7.584 127.487 119.914 -0.018 0.000 2.370 7 V HA 0.583 4.703 4.120 0.000 0.000 0.283 7 V C -0.086 175.992 176.094 -0.025 0.000 1.023 7 V CA -0.429 61.859 62.300 -0.021 0.000 0.857 7 V CB 1.282 33.096 31.823 -0.014 0.000 0.985 7 V HN 0.906 nan 8.190 nan 0.000 0.443 8 K N 3.721 124.099 120.400 -0.037 0.000 2.499 8 K HA 0.739 5.059 4.320 0.000 0.000 0.277 8 K C -1.302 175.261 176.600 -0.062 0.000 1.025 8 K CA -1.389 54.873 56.287 -0.041 0.000 0.900 8 K CB 1.511 33.989 32.500 -0.038 0.000 1.494 8 K HN 0.155 nan 8.250 nan 0.000 0.442 9 K N 0.476 120.844 120.400 -0.054 0.000 2.336 9 K HA 0.142 4.462 4.320 0.000 0.000 0.262 9 K C 0.291 176.814 176.600 -0.128 0.000 0.992 9 K CA 0.545 56.792 56.287 -0.066 0.000 0.927 9 K CB 0.098 32.579 32.500 -0.032 0.000 0.956 9 K HN 0.687 nan 8.250 nan 0.000 0.495 10 M N -0.156 119.324 119.600 -0.201 0.000 2.414 10 M HA 0.176 4.656 4.480 0.000 0.000 0.393 10 M C -1.127 175.108 176.300 -0.108 0.000 1.055 10 M CA -0.353 54.739 55.300 -0.345 0.000 0.937 10 M CB 0.434 32.486 32.600 -0.914 0.000 1.631 10 M HN 0.773 nan 8.290 nan 0.000 0.567 11 C N -3.156 116.163 119.300 0.032 0.000 2.951 11 C HA 0.208 4.668 4.460 0.000 0.000 0.331 11 C C -1.151 173.885 174.990 0.076 0.000 1.256 11 C CA -1.265 57.823 59.018 0.115 0.000 1.176 11 C CB 0.319 28.212 27.740 0.255 0.000 1.349 11 C HN 0.404 nan 8.230 nan 0.000 0.473 12 D N 2.321 122.754 120.400 0.056 0.000 2.911 12 D HA 0.199 4.839 4.640 0.000 0.000 0.233 12 D C 0.924 177.248 176.300 0.040 0.000 1.134 12 D CA 0.658 54.681 54.000 0.037 0.000 1.011 12 D CB -0.096 40.719 40.800 0.026 0.000 1.174 12 D HN 0.501 nan 8.370 nan 0.000 0.440 13 N N -0.746 117.987 118.700 0.056 0.000 3.366 13 N HA -0.015 4.725 4.740 0.000 0.000 0.263 13 N C -0.207 175.337 175.510 0.056 0.000 1.086 13 N CA -0.141 52.941 53.050 0.053 0.000 1.261 13 N CB -0.135 38.389 38.487 0.062 0.000 1.115 13 N HN 0.132 nan 8.380 nan 0.000 1.031 14 C N 3.993 123.347 119.300 0.089 0.000 0.637 14 C HA -0.119 4.341 4.460 0.000 0.000 0.544 14 C C 0.497 175.507 174.990 0.034 0.000 1.196 14 C CA 0.343 59.401 59.018 0.066 0.000 2.024 14 C CB -1.882 25.880 27.740 0.036 0.000 3.556 14 C HN 0.209 nan 8.230 nan 0.000 0.560 15 K N 2.663 123.081 120.400 0.030 0.000 2.360 15 K HA 0.323 4.643 4.320 0.000 0.000 0.235 15 K C -0.184 176.425 176.600 0.014 0.000 1.077 15 K CA -0.521 55.778 56.287 0.019 0.000 1.035 15 K CB 0.782 33.293 32.500 0.019 0.000 1.623 15 K HN 0.522 nan 8.250 nan 0.000 0.462 16 V N 3.253 123.172 119.914 0.009 0.000 2.539 16 V HA -0.092 4.028 4.120 0.000 0.000 0.294 16 V C 0.488 176.586 176.094 0.006 0.000 0.994 16 V CA 0.447 62.750 62.300 0.005 0.000 1.169 16 V CB -0.456 31.366 31.823 -0.001 0.000 0.898 16 V HN 0.291 nan 8.190 nan 0.000 0.471 17 V N 6.515 126.434 119.914 0.008 0.000 3.019 17 V HA 0.648 4.768 4.120 0.000 0.000 0.317 17 V C 0.152 176.250 176.094 0.007 0.000 1.094 17 V CA -1.158 61.148 62.300 0.009 0.000 1.000 17 V CB 2.439 34.269 31.823 0.012 0.000 1.060 17 V HN 0.666 nan 8.190 nan 0.000 0.443 18 R N 2.351 122.855 120.500 0.007 0.000 2.363 18 R HA 0.465 4.805 4.340 0.000 0.000 0.297 18 R C -0.559 175.750 176.300 0.015 0.000 1.208 18 R CA -0.322 55.781 56.100 0.005 0.000 1.121 18 R CB 1.128 31.426 30.300 -0.003 0.000 1.124 18 R HN 0.652 nan 8.270 nan 0.000 0.561 19 R N 0.372 120.888 120.500 0.026 0.000 2.598 19 R HA 0.196 4.536 4.340 0.000 0.000 0.279 19 R C -0.263 176.084 176.300 0.078 0.000 0.984 19 R CA -1.199 54.932 56.100 0.053 0.000 0.999 19 R CB 0.960 31.293 30.300 0.055 0.000 1.114 19 R HN 0.414 nan 8.270 nan 0.000 0.493 20 H N 1.035 120.106 119.070 0.002 0.000 2.527 20 H HA -0.206 4.350 4.556 -0.000 0.000 0.238 20 H C 1.095 176.423 175.328 0.001 0.000 0.658 20 H CA 1.460 57.509 56.048 0.001 0.000 1.429 20 H CB -0.446 29.316 29.762 0.001 0.000 1.348 20 H HN 0.946 nan 8.280 nan 0.000 0.379 21 G N 3.747 112.334 108.800 -0.355 0.000 2.485 21 G HA2 -0.359 3.601 3.960 0.000 0.000 0.315 21 G HA3 -0.359 3.601 3.960 0.000 0.000 0.315 21 G C 0.487 175.308 174.900 -0.132 0.000 0.914 21 G CA 1.143 46.079 45.100 -0.274 0.000 0.889 21 G HN 0.849 nan 8.290 nan 0.000 0.512 22 R N -1.455 119.007 120.500 -0.063 0.000 2.744 22 R HA 0.594 4.934 4.340 0.000 0.000 0.279 22 R C -0.552 175.741 176.300 -0.012 0.000 0.977 22 R CA -0.706 55.380 56.100 -0.024 0.000 0.906 22 R CB 1.791 32.094 30.300 0.006 0.000 1.197 22 R HN 0.119 nan 8.270 nan 0.000 0.463 23 V N 5.750 125.658 119.914 -0.010 0.000 2.385 23 V HA 0.397 4.517 4.120 0.000 0.000 0.269 23 V C -0.301 175.793 176.094 0.000 0.000 1.043 23 V CA -0.491 61.805 62.300 -0.006 0.000 0.906 23 V CB 0.721 32.539 31.823 -0.010 0.000 0.995 23 V HN 0.539 nan 8.190 nan 0.000 0.467 24 L N 5.112 126.338 121.223 0.005 0.000 2.298 24 L HA 0.770 5.110 4.340 0.000 0.000 0.268 24 L C -0.286 176.590 176.870 0.009 0.000 1.010 24 L CA -0.687 54.158 54.840 0.009 0.000 0.812 24 L CB 1.965 44.033 42.059 0.015 0.000 1.331 24 L HN 0.335 nan 8.230 nan 0.000 0.450 25 V N 2.110 122.033 119.914 0.014 0.000 2.555 25 V HA 0.384 4.504 4.120 0.000 0.000 0.283 25 V C -0.707 175.405 176.094 0.031 0.000 1.020 25 V CA -0.378 61.933 62.300 0.018 0.000 0.883 25 V CB 1.362 33.192 31.823 0.012 0.000 1.030 25 V HN 0.593 nan 8.190 nan 0.000 0.448 26 I N 2.164 122.753 120.570 0.031 0.000 2.330 26 I HA 0.796 4.966 4.170 0.000 0.000 0.289 26 I C -0.155 175.990 176.117 0.046 0.000 1.001 26 I CA -0.235 61.086 61.300 0.035 0.000 1.193 26 I CB 1.323 39.337 38.000 0.024 0.000 1.345 26 I HN 0.598 nan 8.210 nan 0.000 0.461 27 C N 4.556 123.893 119.300 0.062 0.000 2.529 27 C HA 0.521 4.981 4.460 0.000 0.000 0.329 27 C C 2.055 177.061 174.990 0.028 0.000 1.194 27 C CA 0.348 59.411 59.018 0.075 0.000 1.779 27 C CB 1.947 29.789 27.740 0.170 0.000 2.322 27 C HN 1.035 nan 8.230 nan 0.000 0.500 28 S N 3.166 118.873 115.700 0.012 0.000 2.402 28 S HA -0.175 4.295 4.470 0.000 0.000 0.233 28 S C 0.691 175.270 174.600 -0.035 0.000 1.030 28 S CA 1.434 59.629 58.200 -0.010 0.000 1.003 28 S CB -0.589 62.604 63.200 -0.012 0.000 0.813 28 S HN 0.938 nan 8.310 nan 0.000 0.477 29 N N 0.853 119.507 118.700 -0.077 0.000 2.515 29 N HA 0.170 4.910 4.740 0.000 0.000 0.279 29 N C 1.306 176.768 175.510 -0.081 0.000 1.164 29 N CA 0.327 53.303 53.050 -0.124 0.000 0.982 29 N CB 2.023 40.343 38.487 -0.279 0.000 1.170 29 N HN 0.193 nan 8.380 nan 0.000 0.474 30 V N 1.706 121.585 119.914 -0.058 0.000 2.379 30 V HA 0.047 4.167 4.120 0.000 0.000 0.243 30 V C 1.635 177.738 176.094 0.014 0.000 1.035 30 V CA 1.140 63.433 62.300 -0.012 0.000 1.035 30 V CB -0.808 31.011 31.823 -0.008 0.000 0.673 30 V HN 0.543 nan 8.190 nan 0.000 0.457 31 K N 0.118 120.515 120.400 -0.005 0.000 2.588 31 K HA -0.129 4.191 4.320 0.000 0.000 0.196 31 K C 1.728 178.436 176.600 0.180 0.000 1.044 31 K CA 1.691 58.010 56.287 0.053 0.000 0.934 31 K CB -0.915 31.607 32.500 0.037 0.000 0.773 31 K HN 0.789 nan 8.250 nan 0.000 0.489 32 H N -0.577 118.494 119.070 0.002 0.000 2.622 32 H HA 0.154 4.710 4.556 0.000 0.000 0.269 32 H C -0.100 175.229 175.328 0.002 0.000 0.977 32 H CA -0.514 55.535 56.048 0.002 0.000 1.179 32 H CB 0.509 30.272 29.762 0.001 0.000 1.458 32 H HN -0.007 nan 8.280 nan 0.000 0.531 33 K N 2.562 123.034 120.400 0.120 0.000 2.405 33 K HA -0.046 4.274 4.320 0.000 0.000 0.276 33 K C -0.061 176.567 176.600 0.047 0.000 1.099 33 K CA 0.579 56.906 56.287 0.066 0.000 1.120 33 K CB 0.420 32.945 32.500 0.043 0.000 0.877 33 K HN 0.370 nan 8.250 nan 0.000 0.472 34 Q N 1.994 121.814 119.800 0.034 0.000 2.814 34 Q HA 0.636 4.976 4.340 0.000 0.000 0.283 34 Q C -0.953 175.055 176.000 0.013 0.000 1.071 34 Q CA -1.108 54.705 55.803 0.017 0.000 0.849 34 Q CB 2.246 30.985 28.738 0.002 0.000 1.437 34 Q HN 0.403 nan 8.270 nan 0.000 0.492 35 R N 0.062 120.567 120.500 0.007 0.000 5.532 35 R HA -0.021 4.319 4.340 0.000 0.000 0.254 35 R C -0.466 175.837 176.300 0.004 0.000 0.953 35 R CA 0.053 56.157 56.100 0.007 0.000 1.518 35 R CB 0.464 30.772 30.300 0.012 0.000 1.203 35 R HN 0.735 nan 8.270 nan 0.000 0.691 36 Q N 0.495 120.295 119.800 0.001 0.000 2.226 36 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 36 Q C 0.824 176.825 176.000 0.001 0.000 0.975 36 Q CA 1.583 57.385 55.803 -0.002 0.000 0.866 36 Q CB 0.347 29.082 28.738 -0.005 0.000 0.915 36 Q HN 0.628 nan 8.270 nan 0.000 0.440 37 G N 0.000 108.803 108.800 0.005 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 45.105 45.100 0.009 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925