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 2bf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPSQPTYPGD DAPVEDLIRF YNDLQQYLNV VTRHR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 P HA 0.182 4.648 4.420 0.076 0.000 0.271 2 P C -1.003 176.408 177.300 0.186 0.000 1.218 2 P CA -0.520 62.648 63.100 0.113 0.000 0.780 2 P CB 0.805 32.575 31.700 0.117 0.000 0.901 3 S N 0.830 116.595 115.700 0.109 0.000 2.593 3 S HA -0.094 4.452 4.470 0.127 0.000 0.269 3 S C -0.244 174.336 174.600 -0.033 0.000 1.334 3 S CA -0.443 57.804 58.200 0.079 0.000 1.015 3 S CB 0.903 64.124 63.200 0.034 0.000 0.912 3 S HN -0.167 8.188 8.310 0.076 0.000 0.541 4 Q N 2.125 121.811 119.800 -0.191 0.000 2.289 4 Q HA 0.100 3.619 4.340 -1.369 0.000 0.273 4 Q C -1.409 174.406 176.000 -0.309 0.000 1.029 4 Q CA -1.660 53.751 55.803 -0.653 0.000 0.896 4 Q CB 0.348 28.775 28.738 -0.518 0.000 1.182 4 Q HN 0.219 8.440 8.270 -0.082 0.000 0.385 5 P HA 0.113 4.532 4.420 -0.001 0.000 0.269 5 P C -1.193 176.191 177.300 0.140 0.000 1.215 5 P CA -0.371 62.722 63.100 -0.012 0.000 0.780 5 P CB 1.011 32.710 31.700 -0.002 0.000 0.898 6 T N 3.275 117.925 114.554 0.160 0.000 2.780 6 T HA -0.010 4.404 4.350 0.107 0.000 0.294 6 T C -0.472 174.295 174.700 0.111 0.000 0.949 6 T CA 0.088 62.262 62.100 0.123 0.000 1.074 6 T CB 0.681 69.578 68.868 0.047 0.000 0.910 6 T HN 0.062 8.381 8.240 0.132 0.000 0.501 7 Y N 8.516 128.707 120.300 -0.182 0.000 2.544 7 Y HA -0.085 3.637 4.550 -1.380 0.000 0.330 7 Y C -0.798 174.867 175.900 -0.392 0.000 1.136 7 Y CA -2.152 55.563 58.100 -0.643 0.000 1.417 7 Y CB 1.098 39.264 38.460 -0.491 0.000 1.229 7 Y HN 0.067 8.425 8.280 0.131 0.000 0.532 8 P HA 0.007 4.221 4.420 -0.343 0.000 0.249 8 P C -1.565 175.364 177.300 -0.618 0.000 1.229 8 P CA 0.128 62.898 63.100 -0.550 0.000 0.788 8 P CB 0.849 32.324 31.700 -0.376 0.000 1.072 9 G N -0.762 107.379 108.800 -1.099 0.000 2.674 9 G HA2 -0.238 3.512 3.960 -0.351 0.000 0.686 9 G HA3 -0.238 3.487 3.960 -0.392 0.000 0.686 9 G C 0.234 174.836 174.900 -0.496 0.000 1.195 9 G CA -0.746 43.996 45.100 -0.596 0.000 0.776 9 G HN -0.736 6.314 8.290 -1.955 0.067 0.654 10 D N 1.359 121.703 120.400 -0.093 0.000 2.182 10 D HA -0.236 4.456 4.640 0.086 0.000 0.201 10 D C 0.550 176.823 176.300 -0.046 0.000 0.986 10 D CA 1.657 55.667 54.000 0.016 0.000 0.847 10 D CB -0.205 40.642 40.800 0.079 0.000 0.942 10 D HN 0.359 8.735 8.370 0.011 0.000 0.467 11 D N -2.787 117.570 120.400 -0.072 0.000 2.325 11 D HA -0.018 4.598 4.640 -0.039 0.000 0.225 11 D C -0.721 175.532 176.300 -0.077 0.000 1.096 11 D CA -0.384 53.582 54.000 -0.057 0.000 0.844 11 D CB -0.594 40.181 40.800 -0.041 0.000 0.925 11 D HN -0.093 8.192 8.370 -0.085 0.034 0.513 12 A N 2.088 124.834 122.820 -0.124 0.000 2.466 12 A HA 0.037 4.295 4.320 -0.103 0.000 0.238 12 A C -1.911 175.632 177.584 -0.069 0.000 1.074 12 A CA -1.158 50.809 52.037 -0.117 0.000 0.774 12 A CB -0.407 18.479 19.000 -0.189 0.000 1.015 12 A HN -0.747 7.230 8.150 -0.165 0.074 0.498 13 P HA 0.004 4.410 4.420 -0.025 0.000 0.269 13 P C 0.251 177.540 177.300 -0.018 0.000 1.215 13 P CA -0.900 62.184 63.100 -0.028 0.000 0.780 13 P CB 0.507 32.194 31.700 -0.021 0.000 0.898 14 V N 3.115 123.024 119.914 -0.009 0.000 2.324 14 V HA -0.498 3.624 4.120 0.004 0.000 0.250 14 V C 2.028 178.130 176.094 0.012 0.000 1.060 14 V CA 4.316 66.617 62.300 0.001 0.000 1.042 14 V CB -0.472 31.349 31.823 -0.003 0.000 0.650 14 V HN 0.427 8.611 8.190 -0.010 0.000 0.450 15 E N -1.566 118.640 120.200 0.010 0.000 2.118 15 E HA -0.305 4.060 4.350 0.024 0.000 0.195 15 E C 2.559 179.181 176.600 0.035 0.000 0.992 15 E CA 3.568 59.980 56.400 0.021 0.000 0.804 15 E CB -0.762 28.946 29.700 0.013 0.000 0.741 15 E HN 0.596 8.946 8.360 0.004 0.012 0.458 16 D N -0.260 120.153 120.400 0.022 0.000 2.194 16 D HA -0.109 4.557 4.640 0.044 0.000 0.204 16 D C 2.409 178.752 176.300 0.070 0.000 0.964 16 D CA 2.696 56.713 54.000 0.029 0.000 0.846 16 D CB -0.187 40.601 40.800 -0.020 0.000 0.962 16 D HN -0.579 7.780 8.370 0.006 0.014 0.490 17 L N -0.170 121.089 121.223 0.060 0.000 2.093 17 L HA -0.348 4.096 4.340 0.172 0.000 0.208 17 L C 2.019 179.021 176.870 0.219 0.000 1.085 17 L CA 3.207 58.130 54.840 0.140 0.000 0.755 17 L CB -0.175 41.937 42.059 0.088 0.000 0.904 17 L HN -0.521 7.725 8.230 0.028 0.000 0.435 18 I N -1.442 119.212 120.570 0.140 0.000 2.226 18 I HA -0.557 3.711 4.170 0.163 0.000 0.245 18 I C 1.642 177.884 176.117 0.208 0.000 1.100 18 I CA 4.376 65.768 61.300 0.153 0.000 1.374 18 I CB -0.459 37.586 38.000 0.075 0.000 1.057 18 I HN -0.074 8.192 8.210 0.094 0.000 0.413 19 R N -1.415 119.180 120.500 0.158 0.000 2.081 19 R HA -0.397 4.011 4.340 0.112 0.000 0.235 19 R C 2.365 178.765 176.300 0.167 0.000 1.131 19 R CA 3.586 59.767 56.100 0.136 0.000 0.960 19 R CB -0.295 30.066 30.300 0.101 0.000 0.856 19 R HN -0.542 7.807 8.270 0.132 0.000 0.436 20 F N 1.312 121.312 119.950 0.083 0.000 2.113 20 F HA -0.346 4.215 4.527 0.056 0.000 0.297 20 F C 0.955 176.830 175.800 0.125 0.000 1.103 20 F CA 2.884 60.937 58.000 0.088 0.000 1.248 20 F CB 0.020 39.075 39.000 0.091 0.000 0.999 20 F HN -0.447 8.057 8.300 0.340 0.000 0.475 21 Y N 0.139 120.435 120.300 -0.007 0.000 2.114 21 Y HA -0.651 3.801 4.550 -0.163 0.000 0.282 21 Y C 1.528 177.354 175.900 -0.123 0.000 1.165 21 Y CA 4.178 62.226 58.100 -0.085 0.000 1.148 21 Y CB -0.102 38.386 38.460 0.047 0.000 0.972 21 Y HN -0.000 8.534 8.280 0.424 0.000 0.504 22 N N -2.340 116.315 118.700 -0.074 0.000 2.120 22 N HA -0.345 4.238 4.740 -0.261 0.000 0.188 22 N C 2.426 177.823 175.510 -0.188 0.000 1.024 22 N CA 3.029 55.990 53.050 -0.148 0.000 0.852 22 N CB -0.766 37.730 38.487 0.014 0.000 1.003 22 N HN -0.389 8.071 8.380 0.134 0.000 0.424 23 D N 0.551 120.851 120.400 -0.166 0.000 2.144 23 D HA -0.166 4.418 4.640 -0.093 0.000 0.200 23 D C 2.268 178.436 176.300 -0.219 0.000 0.978 23 D CA 2.953 56.862 54.000 -0.151 0.000 0.833 23 D CB -0.170 40.572 40.800 -0.097 0.000 0.961 23 D HN -0.465 7.825 8.370 -0.133 0.000 0.470 24 L N -0.087 120.881 121.223 -0.425 0.000 2.056 24 L HA -0.275 3.905 4.340 -0.267 0.000 0.207 24 L C 1.184 177.928 176.870 -0.210 0.000 1.078 24 L CA 2.972 57.585 54.840 -0.379 0.000 0.749 24 L CB -0.086 41.589 42.059 -0.640 0.000 0.901 24 L HN 0.023 7.924 8.230 -0.548 0.000 0.433 25 Q N -1.248 118.358 119.800 -0.324 0.000 2.061 25 Q HA -0.519 3.681 4.340 -0.234 0.000 0.204 25 Q C 2.010 177.932 176.000 -0.131 0.000 0.984 25 Q CA 3.716 59.361 55.803 -0.263 0.000 0.846 25 Q CB -0.180 28.330 28.738 -0.381 0.000 0.902 25 Q HN -0.159 7.847 8.270 -0.439 0.000 0.421 26 Q N -0.841 118.895 119.800 -0.106 0.000 2.084 26 Q HA -0.335 3.970 4.340 -0.060 0.000 0.202 26 Q C 2.201 178.197 176.000 -0.006 0.000 0.978 26 Q CA 2.642 58.415 55.803 -0.049 0.000 0.844 26 Q CB -0.535 28.183 28.738 -0.034 0.000 0.898 26 Q HN -0.630 7.558 8.270 -0.137 0.000 0.426 27 Y N 0.796 121.034 120.300 -0.104 0.000 2.097 27 Y HA -0.416 4.100 4.550 -0.057 0.000 0.282 27 Y C 1.872 177.735 175.900 -0.062 0.000 1.152 27 Y CA 3.633 61.688 58.100 -0.075 0.000 1.136 27 Y CB -0.061 38.349 38.460 -0.083 0.000 0.975 27 Y HN -0.590 7.753 8.280 0.106 0.000 0.498 28 L N -2.566 118.614 121.223 -0.071 0.000 2.083 28 L HA -0.558 3.648 4.340 -0.223 0.000 0.209 28 L C 2.304 179.098 176.870 -0.127 0.000 1.083 28 L CA 3.054 57.814 54.840 -0.132 0.000 0.752 28 L CB -0.646 41.389 42.059 -0.040 0.000 0.899 28 L HN 0.002 8.258 8.230 0.043 0.000 0.433 29 N N -0.422 118.227 118.700 -0.084 0.000 2.120 29 N HA -0.237 4.500 4.740 -0.005 0.000 0.188 29 N C 2.381 177.847 175.510 -0.073 0.000 1.024 29 N CA 2.871 55.892 53.050 -0.048 0.000 0.852 29 N CB -0.511 37.947 38.487 -0.048 0.000 1.003 29 N HN -0.277 8.056 8.380 -0.078 0.000 0.424 30 V N 0.086 119.927 119.914 -0.122 0.000 2.379 30 V HA -0.275 3.793 4.120 -0.086 0.000 0.245 30 V C 2.578 178.573 176.094 -0.165 0.000 1.044 30 V CA 3.762 65.986 62.300 -0.127 0.000 1.036 30 V CB -0.523 31.229 31.823 -0.118 0.000 0.664 30 V HN -0.455 7.655 8.190 -0.133 0.000 0.453 31 V N -0.153 119.590 119.914 -0.286 0.000 2.392 31 V HA -0.331 3.644 4.120 -0.243 0.000 0.249 31 V C 1.496 177.504 176.094 -0.144 0.000 1.059 31 V CA 3.727 65.864 62.300 -0.271 0.000 1.051 31 V CB -0.841 30.726 31.823 -0.425 0.000 0.658 31 V HN 0.148 8.112 8.190 -0.376 0.000 0.455 32 T N -5.751 108.739 114.554 -0.107 0.000 3.107 32 T HA -0.020 4.295 4.350 -0.058 0.000 0.249 32 T C -0.232 174.463 174.700 -0.008 0.000 1.096 32 T CA -0.425 61.643 62.100 -0.053 0.000 1.012 32 T CB 0.755 69.598 68.868 -0.041 0.000 0.977 32 T HN -0.450 7.697 8.240 -0.121 0.021 0.527 33 R N -1.992 118.499 120.500 -0.014 0.000 3.651 33 R HA -0.455 3.876 4.340 -0.015 0.000 0.292 33 R C -1.538 174.804 176.300 0.070 0.000 1.161 33 R CA 1.513 57.617 56.100 0.006 0.000 0.787 33 R CB -2.936 27.364 30.300 -0.000 0.000 1.249 33 R HN -0.406 7.644 8.270 -0.046 0.193 0.476 34 H N -0.376 118.661 119.070 -0.054 0.000 2.448 34 H HA 0.190 4.724 4.556 -0.037 0.000 0.237 34 H C -1.935 173.366 175.328 -0.044 0.000 1.391 34 H CA -1.099 54.923 56.048 -0.044 0.000 1.477 34 H CB 0.902 30.640 29.762 -0.041 0.000 1.520 34 H HN -0.120 8.192 8.280 0.080 0.016 0.502 35 R N 0.000 120.393 120.500 -0.178 0.000 0.000 35 R HA 0.000 4.265 4.340 -0.125 0.000 0.000 35 R CA 0.000 56.007 56.100 -0.155 0.000 0.000 35 R CB 0.000 30.244 30.300 -0.094 0.000 0.000 35 R HN 0.000 8.183 8.270 -0.144 0.000 0.000