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 2b9n_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRSSVKKMc DNcKVVRRHG RVLVIcSNVK HKQRQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.001 0.000 0.988 2 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 3 V N 3.941 123.856 119.914 0.002 0.000 3.244 3 V HA -0.205 3.915 4.120 0.000 0.000 0.273 3 V C 1.687 177.782 176.094 0.001 0.000 1.180 3 V CA 1.957 64.258 62.300 0.002 0.000 1.182 3 V CB -0.989 30.837 31.823 0.005 0.000 0.796 3 V HN 0.414 nan 8.190 nan 0.000 0.543 4 R N 1.043 121.543 120.500 -0.000 0.000 1.371 4 R HA -0.340 4.000 4.340 0.000 0.000 0.057 4 R C 1.105 177.405 176.300 0.001 0.000 0.951 4 R CA 2.498 58.597 56.100 -0.002 0.000 0.463 4 R CB -1.343 28.954 30.300 -0.004 0.000 0.568 4 R HN 0.707 nan 8.270 nan 0.000 0.270 5 S N 0.160 115.861 115.700 0.001 0.000 2.438 5 S HA 0.469 4.939 4.470 0.000 0.000 0.316 5 S C -0.343 174.259 174.600 0.004 0.000 1.084 5 S CA 0.483 58.685 58.200 0.003 0.000 1.107 5 S CB 1.743 64.944 63.200 0.002 0.000 0.981 5 S HN 1.151 nan 8.310 nan 0.000 0.466 6 S N 0.528 116.231 115.700 0.006 0.000 4.070 6 S HA -0.096 4.374 4.470 0.000 0.000 0.602 6 S C -0.519 174.086 174.600 0.010 0.000 0.671 6 S CA -0.351 57.853 58.200 0.007 0.000 1.320 6 S CB -2.546 60.658 63.200 0.006 0.000 0.735 6 S HN 1.418 nan 8.310 nan 0.000 0.782 7 V N 1.590 121.511 119.914 0.011 0.000 2.513 7 V HA 0.889 5.009 4.120 0.000 0.000 0.299 7 V C 0.317 176.420 176.094 0.016 0.000 1.035 7 V CA -0.643 61.666 62.300 0.016 0.000 0.889 7 V CB 1.964 33.797 31.823 0.017 0.000 0.988 7 V HN 0.660 nan 8.190 nan 0.000 0.440 8 K N 2.831 123.244 120.400 0.020 0.000 2.865 8 K HA 0.355 4.675 4.320 0.000 0.000 0.259 8 K C -1.071 175.542 176.600 0.022 0.000 1.236 8 K CA -0.577 55.721 56.287 0.017 0.000 1.024 8 K CB 0.832 33.340 32.500 0.013 0.000 1.344 8 K HN 0.648 nan 8.250 nan 0.000 0.558 9 K N 2.221 122.632 120.400 0.018 0.000 5.778 9 K HA -0.243 4.077 4.320 0.000 0.000 0.585 9 K C 0.107 176.723 176.600 0.028 0.000 1.547 9 K CA 0.445 56.736 56.287 0.008 0.000 1.421 9 K CB -0.202 32.295 32.500 -0.005 0.000 1.834 9 K HN 0.372 nan 8.250 nan 0.000 0.313 10 M N 1.186 120.816 119.600 0.049 0.000 2.317 10 M HA 0.160 4.640 4.480 0.000 0.000 0.213 10 M C 1.141 177.445 176.300 0.006 0.000 0.765 10 M CA 0.052 55.431 55.300 0.131 0.000 1.874 10 M CB -0.634 32.299 32.600 0.554 0.000 1.113 10 M HN 0.910 nan 8.290 nan 0.000 0.906 11 c N 2.075 120.690 118.600 0.025 0.000 2.153 11 c HA -0.171 4.399 4.570 0.000 0.000 0.407 11 c C 0.985 175.023 174.090 -0.087 0.000 1.426 11 c CA -0.568 55.715 56.329 -0.077 0.000 1.574 11 c CB -0.940 41.350 42.510 -0.367 0.000 2.730 11 c HN 0.742 nan 8.230 nan 0.000 0.535 12 D N 2.780 123.155 120.400 -0.042 0.000 2.370 12 D HA 0.008 4.648 4.640 0.000 0.000 0.256 12 D C 1.098 177.367 176.300 -0.053 0.000 1.197 12 D CA 0.711 54.690 54.000 -0.034 0.000 0.922 12 D CB -0.057 40.734 40.800 -0.015 0.000 0.911 12 D HN 0.673 nan 8.370 nan 0.000 0.517 13 N N -1.025 117.619 118.700 -0.094 0.000 2.919 13 N HA -0.054 4.686 4.740 0.000 0.000 0.263 13 N C 0.310 175.751 175.510 -0.114 0.000 0.913 13 N CA -0.047 52.949 53.050 -0.090 0.000 1.085 13 N CB -0.306 38.129 38.487 -0.086 0.000 1.553 13 N HN 0.015 nan 8.380 nan 0.000 0.932 14 c N 3.956 122.436 118.600 -0.201 0.000 0.676 14 c HA -0.136 4.435 4.570 0.000 0.000 0.540 14 c C 0.944 174.978 174.090 -0.092 0.000 1.215 14 c CA 0.166 56.376 56.329 -0.199 0.000 2.005 14 c CB -1.872 40.466 42.510 -0.286 0.000 3.532 14 c HN 0.254 nan 8.230 nan 0.000 0.561 15 K N 2.016 122.379 120.400 -0.061 0.000 2.127 15 K HA 0.622 4.942 4.320 0.000 0.000 0.240 15 K C -0.248 176.341 176.600 -0.019 0.000 1.024 15 K CA -0.656 55.610 56.287 -0.034 0.000 0.918 15 K CB 0.713 33.198 32.500 -0.025 0.000 1.108 15 K HN 0.438 nan 8.250 nan 0.000 0.485 16 V N 2.126 122.034 119.914 -0.011 0.000 2.293 16 V HA 0.232 4.352 4.120 0.000 0.000 0.275 16 V C -0.332 175.764 176.094 0.002 0.000 1.021 16 V CA -0.790 61.508 62.300 -0.003 0.000 0.815 16 V CB 0.897 32.719 31.823 -0.002 0.000 1.025 16 V HN 0.385 nan 8.190 nan 0.000 0.448 17 V N 5.382 125.301 119.914 0.007 0.000 2.881 17 V HA 0.596 4.716 4.120 0.000 0.000 0.316 17 V C 0.001 176.108 176.094 0.021 0.000 1.070 17 V CA -0.903 61.405 62.300 0.013 0.000 0.976 17 V CB 2.507 34.339 31.823 0.016 0.000 1.038 17 V HN 0.844 nan 8.190 nan 0.000 0.446 18 R N 3.190 123.705 120.500 0.025 0.000 2.358 18 R HA 0.507 4.847 4.340 0.000 0.000 0.309 18 R C -0.510 175.822 176.300 0.052 0.000 1.026 18 R CA -0.600 55.520 56.100 0.033 0.000 0.909 18 R CB 1.289 31.601 30.300 0.020 0.000 1.153 18 R HN 0.725 nan 8.270 nan 0.000 0.515 19 R N 1.790 122.350 120.500 0.099 0.000 2.337 19 R HA 0.316 4.656 4.340 0.000 0.000 0.319 19 R C -0.971 175.544 176.300 0.358 0.000 0.954 19 R CA -0.755 55.471 56.100 0.210 0.000 0.840 19 R CB 0.578 31.033 30.300 0.259 0.000 1.164 19 R HN 0.713 nan 8.270 nan 0.000 0.472 20 H N 2.540 121.611 119.070 0.001 0.000 2.882 20 H HA -0.131 4.425 4.556 0.000 0.000 0.314 20 H C 1.324 176.652 175.328 0.001 0.000 1.270 20 H CA 1.244 57.293 56.048 0.001 0.000 1.165 20 H CB -1.660 28.103 29.762 0.002 0.000 1.436 20 H HN 1.206 nan 8.280 nan 0.000 0.431 21 G N -0.606 108.237 108.800 0.072 0.000 2.542 21 G HA2 -0.486 3.474 3.960 0.000 0.000 0.251 21 G HA3 -0.486 3.474 3.960 0.000 0.000 0.251 21 G C 0.885 175.819 174.900 0.058 0.000 1.016 21 G CA 0.826 45.955 45.100 0.049 0.000 0.646 21 G HN 0.724 nan 8.290 nan 0.000 0.553 22 R N -0.193 120.361 120.500 0.089 0.000 2.740 22 R HA 0.296 4.636 4.340 0.000 0.000 0.263 22 R C -0.049 176.279 176.300 0.046 0.000 0.997 22 R CA 0.753 56.890 56.100 0.061 0.000 1.108 22 R CB 0.474 30.809 30.300 0.057 0.000 0.969 22 R HN 0.238 nan 8.270 nan 0.000 0.431 23 V N 4.569 124.500 119.914 0.028 0.000 2.376 23 V HA 0.372 4.492 4.120 0.000 0.000 0.287 23 V C -0.238 175.866 176.094 0.017 0.000 1.015 23 V CA -0.651 61.662 62.300 0.022 0.000 0.834 23 V CB 1.212 33.045 31.823 0.017 0.000 1.001 23 V HN 0.498 nan 8.190 nan 0.000 0.428 24 L N 4.781 126.015 121.223 0.019 0.000 2.404 24 L HA 0.526 4.866 4.340 0.000 0.000 0.272 24 L C -0.138 176.742 176.870 0.017 0.000 0.980 24 L CA -0.898 53.952 54.840 0.016 0.000 0.836 24 L CB 2.044 44.111 42.059 0.012 0.000 1.238 24 L HN 0.351 nan 8.230 nan 0.000 0.408 25 V N 4.495 124.421 119.914 0.019 0.000 2.843 25 V HA 0.013 4.133 4.120 0.000 0.000 0.305 25 V C 0.286 176.393 176.094 0.021 0.000 1.120 25 V CA 0.937 63.249 62.300 0.020 0.000 1.254 25 V CB 0.568 32.412 31.823 0.035 0.000 0.901 25 V HN 0.482 nan 8.190 nan 0.000 0.503 26 I N 4.267 124.840 120.570 0.005 0.000 2.656 26 I HA 0.702 4.872 4.170 0.000 0.000 0.292 26 I C -0.638 175.458 176.117 -0.035 0.000 1.144 26 I CA -0.444 60.857 61.300 0.002 0.000 1.038 26 I CB 2.144 40.145 38.000 0.003 0.000 1.244 26 I HN 0.859 nan 8.210 nan 0.000 0.420 27 c N 2.598 121.177 118.600 -0.035 0.000 3.136 27 c HA 0.234 4.804 4.570 0.000 0.000 0.376 27 c C 0.695 174.766 174.090 -0.032 0.000 1.114 27 c CA -0.592 55.677 56.329 -0.099 0.000 1.110 27 c CB 1.128 43.469 42.510 -0.282 0.000 1.452 27 c HN 0.971 nan 8.230 nan 0.000 0.542 28 S N 2.802 118.485 115.700 -0.028 0.000 3.282 28 S HA 0.081 4.551 4.470 0.000 0.000 0.247 28 S C 0.053 174.710 174.600 0.095 0.000 1.018 28 S CA 0.674 58.889 58.200 0.025 0.000 1.207 28 S CB -1.242 61.964 63.200 0.010 0.000 1.071 28 S HN 0.811 nan 8.310 nan 0.000 0.496 29 N N -0.205 118.604 118.700 0.182 0.000 2.455 29 N HA 0.208 4.948 4.740 0.000 0.000 0.285 29 N C 0.539 176.139 175.510 0.151 0.000 1.080 29 N CA -0.546 52.653 53.050 0.249 0.000 0.932 29 N CB 2.055 40.872 38.487 0.551 0.000 1.610 29 N HN -0.010 nan 8.380 nan 0.000 0.493 30 V N 1.581 121.527 119.914 0.053 0.000 2.660 30 V HA -0.168 3.952 4.120 0.000 0.000 0.257 30 V C 1.303 177.376 176.094 -0.035 0.000 1.088 30 V CA 1.336 63.644 62.300 0.014 0.000 1.106 30 V CB -0.285 31.537 31.823 -0.002 0.000 0.686 30 V HN 0.439 nan 8.190 nan 0.000 0.481 31 K N -0.261 120.066 120.400 -0.121 0.000 3.173 31 K HA 0.256 4.576 4.320 0.000 0.000 0.255 31 K C 0.115 176.349 176.600 -0.610 0.000 1.235 31 K CA 0.205 56.306 56.287 -0.309 0.000 1.250 31 K CB -0.175 32.111 32.500 -0.356 0.000 1.382 31 K HN 0.664 nan 8.250 nan 0.000 0.421 32 H N -1.646 117.424 119.070 -0.000 0.000 3.577 32 H HA 0.098 4.654 4.556 0.000 0.000 0.241 32 H C 0.091 175.419 175.328 -0.000 0.000 1.070 32 H CA -0.500 55.548 56.048 -0.000 0.000 1.114 32 H CB 0.412 30.175 29.762 0.001 0.000 1.241 32 H HN -0.080 nan 8.280 nan 0.000 0.783 33 K N 2.541 122.996 120.400 0.092 0.000 3.624 33 K HA -0.168 4.152 4.320 0.000 0.000 0.202 33 K C -0.159 176.466 176.600 0.043 0.000 0.412 33 K CA 0.567 56.886 56.287 0.054 0.000 0.862 33 K CB -0.816 31.700 32.500 0.025 0.000 0.742 33 K HN 0.547 nan 8.250 nan 0.000 0.366 34 Q N 0.861 120.697 119.800 0.059 0.000 2.274 34 Q HA 0.074 4.414 4.340 0.000 0.000 0.280 34 Q C -0.120 175.895 176.000 0.024 0.000 1.047 34 Q CA 0.650 56.478 55.803 0.042 0.000 0.907 34 Q CB 0.597 29.365 28.738 0.050 0.000 1.171 34 Q HN 0.232 nan 8.270 nan 0.000 0.381 35 R N 2.148 122.657 120.500 0.015 0.000 2.710 35 R HA 0.333 4.673 4.340 0.000 0.000 0.270 35 R C -1.375 174.927 176.300 0.003 0.000 1.021 35 R CA -0.406 55.698 56.100 0.006 0.000 0.889 35 R CB 1.662 31.962 30.300 -0.001 0.000 1.243 35 R HN 0.711 nan 8.270 nan 0.000 0.464 36 Q N 0.000 119.799 119.800 -0.001 0.000 0.000 36 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 36 Q CA 0.000 55.801 55.803 -0.002 0.000 0.000 36 Q CB 0.000 28.739 28.738 0.002 0.000 0.000 36 Q HN 0.000 nan 8.270 nan 0.000 0.000