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 1bm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE CAKVKGITQG PNESPSAFLE RLKEAYRRYT PY 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 C HA 0.000 4.461 4.460 0.001 0.000 0.325 1 C C 0.000 174.991 174.990 0.002 0.000 1.270 1 C CA 0.000 59.019 59.018 0.002 0.000 1.963 1 C CB 0.000 27.741 27.740 0.001 0.000 2.134 2 A N 5.992 128.813 122.820 0.002 0.000 1.843 2 A HA -0.078 4.243 4.320 0.002 0.000 0.213 2 A C 1.147 178.732 177.584 0.002 0.000 1.202 2 A CA 2.083 54.121 52.037 0.002 0.000 0.607 2 A CB -0.382 18.619 19.000 0.002 0.000 0.847 2 A HN 0.542 8.693 8.150 0.001 0.000 0.445 3 K N -1.064 119.336 120.400 0.002 0.000 2.362 3 K HA 0.003 4.324 4.320 0.002 0.000 0.200 3 K C -0.124 176.477 176.600 0.002 0.000 1.046 3 K CA 1.132 57.420 56.287 0.001 0.000 0.952 3 K CB 0.280 32.781 32.500 0.001 0.000 0.753 3 K HN 0.120 8.371 8.250 0.001 0.000 0.466 4 V N 2.215 122.130 119.914 0.002 0.000 2.192 4 V HA 0.088 4.209 4.120 0.002 0.000 0.264 4 V C -1.443 174.653 176.094 0.002 0.000 1.155 4 V CA -0.380 61.921 62.300 0.002 0.000 1.005 4 V CB -1.476 30.348 31.823 0.001 0.000 1.201 4 V HN -0.358 7.757 8.190 0.002 0.076 0.468 5 K N 4.169 124.570 120.400 0.002 0.000 3.146 5 K HA 0.378 4.699 4.320 0.003 0.000 0.168 5 K C -1.245 175.357 176.600 0.003 0.000 1.075 5 K CA -0.279 56.009 56.287 0.003 0.000 0.843 5 K CB 0.672 33.174 32.500 0.003 0.000 1.002 5 K HN -0.426 7.825 8.250 0.002 0.000 0.597 6 G N 0.838 109.639 108.800 0.003 0.000 3.418 6 G HA2 0.160 4.122 3.960 0.003 0.000 0.325 6 G HA3 0.160 4.121 3.960 0.003 0.000 0.325 6 G C -1.138 173.764 174.900 0.003 0.000 1.556 6 G CA -0.010 45.092 45.100 0.003 0.000 1.047 6 G HN 0.090 8.381 8.290 0.003 0.000 0.500 7 I N 5.174 125.746 120.570 0.004 0.000 2.353 7 I HA 0.185 4.475 4.170 0.005 -0.118 0.293 7 I C -0.458 175.663 176.117 0.006 0.000 0.992 7 I CA -2.252 59.051 61.300 0.005 0.000 1.268 7 I CB 1.330 39.333 38.000 0.006 0.000 1.387 7 I HN -0.289 7.923 8.210 0.004 0.000 0.478 8 T N 8.948 123.506 114.554 0.006 0.000 2.744 8 T HA 0.148 4.502 4.350 0.007 0.000 0.291 8 T C -1.081 173.624 174.700 0.008 0.000 0.957 8 T CA -0.138 61.966 62.100 0.007 0.000 1.002 8 T CB 0.345 69.216 68.868 0.006 0.000 0.919 8 T HN 0.043 8.286 8.240 0.006 0.000 0.468 9 Q N 3.809 123.615 119.800 0.010 0.000 2.336 9 Q HA -0.226 4.123 4.340 0.014 0.000 0.332 9 Q C -0.372 175.636 176.000 0.013 0.000 1.265 9 Q CA 0.243 56.053 55.803 0.012 0.000 0.828 9 Q CB -0.216 28.529 28.738 0.011 0.000 0.984 9 Q HN 0.319 8.659 8.270 0.010 -0.064 0.317 10 G N 4.699 113.508 108.800 0.016 0.000 2.544 10 G HA2 -0.016 3.955 3.960 0.018 0.000 0.242 10 G HA3 -0.016 3.957 3.960 0.022 0.000 0.242 10 G C -1.942 172.966 174.900 0.014 0.000 1.247 10 G CA -1.057 44.053 45.100 0.018 0.000 0.840 10 G HN 0.178 8.478 8.290 0.017 0.000 0.578 11 P HA -0.277 4.307 4.420 0.007 -0.160 0.250 11 P C -1.052 176.252 177.300 0.007 0.000 1.198 11 P CA -0.013 63.092 63.100 0.008 0.000 1.118 11 P CB -1.200 30.503 31.700 0.006 0.000 1.208 12 N N 2.787 121.491 118.700 0.007 0.000 2.714 12 N HA -0.469 4.276 4.740 0.007 0.000 0.252 12 N C -0.835 174.681 175.510 0.011 0.000 1.014 12 N CA 1.133 54.188 53.050 0.007 0.000 0.735 12 N CB -0.458 38.031 38.487 0.004 0.000 0.924 12 N HN 0.402 8.681 8.380 0.007 0.105 0.540 13 E N -8.925 111.283 120.200 0.014 0.000 2.282 13 E HA -0.561 3.802 4.350 0.022 0.000 0.228 13 E C -0.062 176.556 176.600 0.029 0.000 1.314 13 E CA 1.565 57.978 56.400 0.021 0.000 0.716 13 E CB -1.449 28.262 29.700 0.019 0.000 1.167 13 E HN -0.039 8.261 8.360 0.013 0.067 0.372 14 S N 0.008 115.722 115.700 0.023 0.000 2.345 14 S HA -0.138 4.345 4.470 0.020 0.000 0.219 14 S C -0.060 174.564 174.600 0.039 0.000 1.031 14 S CA 4.819 63.031 58.200 0.020 0.000 0.984 14 S CB -1.032 62.169 63.200 0.001 0.000 0.874 14 S HN -0.238 7.900 8.310 0.016 0.183 0.451 15 P HA -0.020 4.465 4.420 0.109 0.000 0.215 15 P C 1.561 178.927 177.300 0.109 0.000 1.157 15 P CA 2.210 65.361 63.100 0.085 0.000 0.859 15 P CB -0.012 31.725 31.700 0.061 0.000 0.786 16 S N -1.033 114.707 115.700 0.067 0.000 2.359 16 S HA -0.247 4.249 4.470 0.043 0.000 0.224 16 S C 1.864 176.490 174.600 0.044 0.000 1.035 16 S CA 3.103 61.332 58.200 0.047 0.000 1.018 16 S CB -0.416 62.802 63.200 0.030 0.000 0.876 16 S HN -0.018 8.323 8.310 0.052 0.000 0.448 17 A N -0.087 122.767 122.820 0.056 0.000 2.015 17 A HA -0.279 4.050 4.320 0.015 0.000 0.219 17 A C 1.426 179.058 177.584 0.080 0.000 1.163 17 A CA 2.868 54.934 52.037 0.049 0.000 0.646 17 A CB -0.872 18.158 19.000 0.051 0.000 0.806 17 A HN -0.068 8.118 8.150 0.059 0.000 0.448 18 F N 0.821 120.753 119.950 -0.029 0.000 2.149 18 F HA -0.178 4.323 4.527 -0.043 0.000 0.294 18 F C 1.217 176.983 175.800 -0.056 0.000 1.095 18 F CA 3.148 61.126 58.000 -0.037 0.000 1.276 18 F CB 0.739 39.727 39.000 -0.021 0.000 1.023 18 F HN -0.757 7.636 8.300 0.224 0.042 0.480 19 L N -1.721 119.504 121.223 0.003 0.000 2.127 19 L HA -0.446 3.796 4.340 -0.163 0.000 0.211 19 L C 2.587 179.363 176.870 -0.158 0.000 1.089 19 L CA 3.145 57.933 54.840 -0.086 0.000 0.757 19 L CB -1.273 40.803 42.059 0.027 0.000 0.899 19 L HN 0.517 8.840 8.230 0.156 0.000 0.434 20 E N -1.181 118.947 120.200 -0.120 0.000 2.072 20 E HA -0.327 3.946 4.350 -0.129 0.000 0.190 20 E C 2.310 178.792 176.600 -0.197 0.000 0.982 20 E CA 3.284 59.606 56.400 -0.131 0.000 0.803 20 E CB -0.422 29.235 29.700 -0.070 0.000 0.755 20 E HN 0.530 8.745 8.360 -0.059 0.110 0.453 21 R N -0.502 119.865 120.500 -0.222 0.000 2.117 21 R HA -0.282 4.093 4.340 -0.210 -0.161 0.243 21 R C 2.841 178.892 176.300 -0.414 0.000 1.143 21 R CA 3.123 59.057 56.100 -0.276 0.000 0.968 21 R CB -0.103 30.039 30.300 -0.263 0.000 0.863 21 R HN -0.777 7.382 8.270 -0.185 0.000 0.444 22 L N -1.827 119.055 121.223 -0.568 0.000 2.056 22 L HA -0.280 3.562 4.340 -0.829 0.000 0.207 22 L C 1.690 177.982 176.870 -0.964 0.000 1.078 22 L CA 3.031 57.367 54.840 -0.840 0.000 0.749 22 L CB -0.400 41.178 42.059 -0.803 0.000 0.901 22 L HN -0.040 7.862 8.230 -0.546 0.000 0.433 23 K N -1.003 119.080 120.400 -0.527 0.000 2.103 23 K HA -0.331 3.829 4.320 -0.265 0.000 0.204 23 K C 2.416 178.843 176.600 -0.288 0.000 1.052 23 K CA 3.652 59.748 56.287 -0.319 0.000 0.945 23 K CB -0.192 32.216 32.500 -0.152 0.000 0.722 23 K HN -0.045 7.875 8.250 -0.396 0.092 0.443 24 E N -1.363 118.676 120.200 -0.268 0.000 2.110 24 E HA -0.306 3.923 4.350 -0.201 0.000 0.193 24 E C 2.054 178.488 176.600 -0.276 0.000 0.988 24 E CA 2.745 59.009 56.400 -0.227 0.000 0.804 24 E CB -0.594 29.006 29.700 -0.166 0.000 0.745 24 E HN -0.211 7.987 8.360 -0.271 0.000 0.458 25 A N 0.190 122.802 122.820 -0.348 0.000 1.845 25 A HA -0.270 3.901 4.320 -0.249 0.000 0.215 25 A C 2.447 179.557 177.584 -0.790 0.000 1.195 25 A CA 2.713 54.519 52.037 -0.385 0.000 0.616 25 A CB -0.784 18.048 19.000 -0.280 0.000 0.832 25 A HN -0.736 7.188 8.150 -0.376 0.000 0.443 26 Y N -3.420 116.444 120.300 -0.726 0.000 2.207 26 Y HA -0.215 3.481 4.550 -1.424 0.000 0.287 26 Y C 1.565 177.100 175.900 -0.610 0.000 1.156 26 Y CA 1.205 58.823 58.100 -0.803 0.000 1.182 26 Y CB -0.785 37.478 38.460 -0.328 0.000 0.979 26 Y HN -0.058 7.787 8.280 -0.725 0.000 0.521 27 R N -3.659 116.652 120.500 -0.314 0.000 2.189 27 R HA -0.141 4.217 4.340 -0.306 -0.202 0.223 27 R C 2.942 179.084 176.300 -0.262 0.000 1.092 27 R CA 0.562 56.476 56.100 -0.309 0.000 0.989 27 R CB -0.212 29.895 30.300 -0.322 0.000 0.876 27 R HN -0.226 7.866 8.270 -0.296 0.000 0.457 28 R N 0.776 121.106 120.500 -0.283 0.000 2.120 28 R HA -0.193 4.092 4.340 -0.091 0.000 0.234 28 R C 0.724 177.005 176.300 -0.032 0.000 1.123 28 R CA 2.156 58.168 56.100 -0.147 0.000 0.975 28 R CB 0.006 30.244 30.300 -0.104 0.000 0.866 28 R HN -0.417 7.462 8.270 -0.399 0.151 0.446 29 Y N -6.974 113.324 120.300 -0.003 0.000 2.699 29 Y HA 0.475 5.022 4.550 -0.006 0.000 0.282 29 Y C -1.605 174.289 175.900 -0.010 0.000 1.058 29 Y CA -2.736 55.364 58.100 -0.000 0.000 1.194 29 Y CB -0.581 37.886 38.460 0.012 0.000 1.193 29 Y HN -0.627 7.267 8.280 -0.643 0.000 0.562 30 T N 3.338 117.885 114.554 -0.010 0.000 4.054 30 T HA 0.189 4.554 4.350 0.026 0.000 0.353 30 T C -2.883 171.769 174.700 -0.080 0.000 0.979 30 T CA -0.978 61.111 62.100 -0.018 0.000 1.047 30 T CB 1.378 70.229 68.868 -0.028 0.000 1.121 30 T HN -0.464 7.725 8.240 -0.084 0.000 0.469 31 P HA 0.221 4.594 4.420 -0.078 0.000 0.219 31 P C -0.962 176.407 177.300 0.115 0.000 1.832 31 P CA -0.834 62.267 63.100 0.003 0.000 1.014 31 P CB -1.387 30.346 31.700 0.056 0.000 1.939 32 Y N 0.000 120.298 120.300 -0.004 0.000 0.000 32 Y HA 0.000 4.548 4.550 -0.003 0.000 0.000 32 Y CA 0.000 58.098 58.100 -0.003 0.000 0.000 32 Y CB 0.000 38.458 38.460 -0.004 0.000 0.000 32 Y HN 0.000 8.046 8.280 -0.254 0.082 0.000