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 1bh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSQGTFTSDY SKYLDSKKAQ EFVQWLMNT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.328 175.328 -0.001 0.000 0.993 1 H CA 0.000 56.050 56.048 0.004 0.000 1.023 1 H CB 0.000 29.763 29.762 0.002 0.000 1.292 2 S N 0.644 116.666 115.700 0.537 0.000 2.412 2 S HA -0.312 4.164 4.470 0.009 0.000 0.246 2 S C 1.658 176.330 174.600 0.119 0.000 1.073 2 S CA 2.493 60.860 58.200 0.279 0.000 1.186 2 S CB -0.598 62.790 63.200 0.313 0.000 1.084 2 S HN 0.812 nan 8.310 nan 0.000 0.434 3 Q N 1.472 121.318 119.800 0.076 0.000 2.319 3 Q HA 0.235 4.581 4.340 0.009 0.000 0.202 3 Q C 0.952 176.939 176.000 -0.022 0.000 0.896 3 Q CA 0.567 56.379 55.803 0.014 0.000 0.942 3 Q CB -0.940 27.808 28.738 0.017 0.000 1.083 3 Q HN 0.437 nan 8.270 nan 0.000 0.510 4 G N 3.374 112.128 108.800 -0.076 0.000 2.529 4 G HA2 0.133 4.098 3.960 0.009 0.000 0.285 4 G HA3 0.133 4.098 3.960 0.009 0.000 0.285 4 G C -0.183 174.720 174.900 0.004 0.000 0.632 4 G CA 0.804 45.857 45.100 -0.079 0.000 2.116 4 G HN 0.687 nan 8.290 nan 0.000 0.538 5 T N -3.281 111.297 114.554 0.041 0.000 0.550 5 T HA -0.215 4.141 4.350 0.009 0.000 0.773 5 T C -0.164 174.726 174.700 0.318 0.000 0.992 5 T CA 0.268 62.443 62.100 0.126 0.000 4.071 5 T CB -1.327 67.598 68.868 0.094 0.000 2.300 5 T HN 1.031 nan 8.240 nan 0.000 0.397 6 F N 1.044 121.005 119.950 0.018 0.000 2.817 6 F HA 0.194 4.726 4.527 0.010 0.000 0.419 6 F C 1.993 177.848 175.800 0.091 0.000 0.901 6 F CA 0.747 58.773 58.000 0.044 0.000 0.920 6 F CB -0.192 38.826 39.000 0.030 0.000 1.287 6 F HN 0.854 nan 8.300 nan 0.000 0.562 7 T N -2.752 111.855 114.554 0.087 0.000 3.023 7 T HA 0.114 4.470 4.350 0.009 0.000 0.249 7 T C 1.225 175.908 174.700 -0.028 0.000 1.050 7 T CA 0.724 62.844 62.100 0.034 0.000 1.088 7 T CB 0.033 68.942 68.868 0.068 0.000 0.946 7 T HN -0.041 nan 8.240 nan 0.000 0.480 8 S N 2.402 118.102 115.700 0.001 0.000 3.122 8 S HA 0.291 4.766 4.470 0.009 0.000 0.249 8 S C -0.026 174.557 174.600 -0.028 0.000 1.334 8 S CA -0.226 57.965 58.200 -0.016 0.000 1.251 8 S CB -0.339 62.862 63.200 0.003 0.000 1.034 8 S HN 0.549 nan 8.310 nan 0.000 0.478 9 D N -0.413 119.939 120.400 -0.080 0.000 2.938 9 D HA -0.030 4.616 4.640 0.009 0.000 0.089 9 D C 1.160 177.347 176.300 -0.188 0.000 1.496 9 D CA -0.382 53.546 54.000 -0.121 0.000 1.254 9 D CB -0.888 39.812 40.800 -0.166 0.000 2.556 9 D HN 0.039 nan 8.370 nan 0.000 0.265 10 Y N 1.982 122.076 120.300 -0.342 0.000 2.248 10 Y HA -0.286 4.269 4.550 0.009 0.000 0.274 10 Y C 1.675 177.489 175.900 -0.144 0.000 1.277 10 Y CA 2.937 60.847 58.100 -0.317 0.000 1.140 10 Y CB -1.262 36.910 38.460 -0.480 0.000 0.934 10 Y HN 0.073 nan 8.280 nan 0.000 0.529 11 S N -0.099 115.049 115.700 -0.920 0.000 2.559 11 S HA -0.170 4.305 4.470 0.009 0.000 0.250 11 S C 1.527 175.874 174.600 -0.421 0.000 0.977 11 S CA 1.389 59.078 58.200 -0.852 0.000 0.958 11 S CB -0.321 62.576 63.200 -0.504 0.000 0.751 11 S HN 0.500 nan 8.310 nan 0.000 0.534 12 K N -0.162 120.084 120.400 -0.258 0.000 2.308 12 K HA 0.175 4.501 4.320 0.009 0.000 0.197 12 K C 1.564 178.165 176.600 0.001 0.000 1.049 12 K CA 0.125 56.349 56.287 -0.104 0.000 0.991 12 K CB -0.286 32.176 32.500 -0.063 0.000 0.836 12 K HN 0.410 nan 8.250 nan 0.000 0.500 13 Y N 1.108 121.343 120.300 -0.107 0.000 2.315 13 Y HA -0.182 4.374 4.550 0.010 0.000 0.288 13 Y C 1.556 177.458 175.900 0.002 0.000 1.154 13 Y CA 1.111 59.208 58.100 -0.004 0.000 1.229 13 Y CB -0.123 38.391 38.460 0.090 0.000 0.980 13 Y HN -0.002 nan 8.280 nan 0.000 0.540 14 L N 0.487 121.836 121.223 0.210 0.000 2.027 14 L HA -0.174 4.171 4.340 0.009 0.000 0.206 14 L C 1.341 178.214 176.870 0.006 0.000 1.074 14 L CA 2.316 57.225 54.840 0.116 0.000 0.745 14 L CB -0.971 41.080 42.059 -0.013 0.000 0.898 14 L HN 0.281 nan 8.230 nan 0.000 0.433 15 D N -0.889 119.494 120.400 -0.029 0.000 2.312 15 D HA -0.078 4.567 4.640 0.009 0.000 0.211 15 D C 2.225 178.506 176.300 -0.031 0.000 0.964 15 D CA 0.701 54.679 54.000 -0.035 0.000 0.877 15 D CB 0.313 41.083 40.800 -0.050 0.000 0.924 15 D HN 0.253 nan 8.370 nan 0.000 0.515 16 S N 0.284 115.959 115.700 -0.042 0.000 2.414 16 S HA -0.021 4.454 4.470 0.009 0.000 0.227 16 S C 1.798 176.339 174.600 -0.099 0.000 1.022 16 S CA 0.595 58.755 58.200 -0.066 0.000 0.958 16 S CB 0.295 63.446 63.200 -0.082 0.000 0.797 16 S HN 0.182 nan 8.310 nan 0.000 0.493 17 K N 0.840 121.162 120.400 -0.130 0.000 2.243 17 K HA 0.179 4.504 4.320 0.009 0.000 0.201 17 K C 1.870 178.453 176.600 -0.029 0.000 1.051 17 K CA 0.436 56.657 56.287 -0.111 0.000 0.970 17 K CB 0.123 32.547 32.500 -0.126 0.000 0.755 17 K HN -0.028 nan 8.250 nan 0.000 0.465 18 K N 0.250 120.642 120.400 -0.014 0.000 2.504 18 K HA 0.032 4.358 4.320 0.009 0.000 0.195 18 K C 1.588 178.215 176.600 0.045 0.000 1.036 18 K CA 0.508 56.803 56.287 0.013 0.000 0.984 18 K CB 0.337 32.835 32.500 -0.004 0.000 0.788 18 K HN 0.110 nan 8.250 nan 0.000 0.488 19 A N 0.415 123.258 122.820 0.038 0.000 1.878 19 A HA -0.103 4.223 4.320 0.009 0.000 0.213 19 A C 1.991 179.638 177.584 0.106 0.000 1.192 19 A CA 0.735 52.822 52.037 0.083 0.000 0.619 19 A CB -0.209 18.818 19.000 0.045 0.000 0.837 19 A HN 0.124 nan 8.150 nan 0.000 0.446 20 Q N 0.175 120.004 119.800 0.049 0.000 2.234 20 Q HA -0.135 4.210 4.340 0.009 0.000 0.206 20 Q C 1.805 177.846 176.000 0.069 0.000 0.980 20 Q CA 1.671 57.497 55.803 0.037 0.000 0.869 20 Q CB -0.255 28.481 28.738 -0.003 0.000 0.912 20 Q HN 0.786 nan 8.270 nan 0.000 0.436 21 E N -1.272 118.987 120.200 0.099 0.000 2.072 21 E HA -0.134 4.221 4.350 0.009 0.000 0.190 21 E C 1.334 178.083 176.600 0.248 0.000 0.982 21 E CA 0.510 56.996 56.400 0.143 0.000 0.803 21 E CB -0.137 29.635 29.700 0.120 0.000 0.755 21 E HN 0.311 nan 8.360 nan 0.000 0.453 22 F N 0.939 120.950 119.950 0.102 0.000 2.373 22 F HA -0.162 4.368 4.527 0.005 0.000 0.300 22 F C 1.789 177.756 175.800 0.278 0.000 1.080 22 F CA 0.926 59.026 58.000 0.167 0.000 1.417 22 F CB 0.086 39.134 39.000 0.080 0.000 1.070 22 F HN -0.125 nan 8.300 nan 0.000 0.546 23 V N -2.539 117.378 119.914 0.004 0.000 3.212 23 V HA -0.023 4.103 4.120 0.009 0.000 0.244 23 V C 2.179 178.243 176.094 -0.051 0.000 1.151 23 V CA 0.798 63.036 62.300 -0.104 0.000 1.119 23 V CB -0.726 31.061 31.823 -0.060 0.000 0.838 23 V HN 0.273 nan 8.190 nan 0.000 0.470 24 Q N -0.067 119.756 119.800 0.037 0.000 2.181 24 Q HA -0.265 4.080 4.340 0.009 0.000 0.205 24 Q C 1.894 177.918 176.000 0.040 0.000 0.980 24 Q CA 2.638 58.463 55.803 0.037 0.000 0.862 24 Q CB -0.195 28.591 28.738 0.079 0.000 0.905 24 Q HN 0.835 nan 8.270 nan 0.000 0.429 25 W N 0.487 121.736 121.300 -0.086 0.000 2.539 25 W HA 0.131 4.792 4.660 0.002 0.000 0.299 25 W C 0.919 177.320 176.519 -0.196 0.000 1.165 25 W CA 0.222 57.509 57.345 -0.097 0.000 1.400 25 W CB -0.101 29.351 29.460 -0.015 0.000 1.123 25 W HN -0.032 nan 8.180 nan 0.000 0.533 26 L N 2.165 123.202 121.223 -0.309 0.000 3.053 26 L HA 0.027 4.372 4.340 0.009 0.000 0.244 26 L C 0.631 177.254 176.870 -0.410 0.000 1.430 26 L CA 0.525 55.036 54.840 -0.548 0.000 1.143 26 L CB -0.832 40.913 42.059 -0.524 0.000 1.539 26 L HN 0.445 nan 8.230 nan 0.000 0.442 27 M N -1.110 118.227 119.600 -0.437 0.000 1.412 27 M HA -0.060 4.425 4.480 0.009 0.000 0.558 27 M C -0.660 175.495 176.300 -0.242 0.000 2.224 27 M CA -0.218 54.912 55.300 -0.282 0.000 0.520 27 M CB 0.375 32.864 32.600 -0.184 0.000 4.262 27 M HN 0.159 nan 8.290 nan 0.000 0.655 28 N N 2.848 121.444 118.700 -0.174 0.000 2.664 28 N HA -0.119 4.626 4.740 0.009 0.000 0.296 28 N C -0.490 174.955 175.510 -0.108 0.000 1.153 28 N CA 1.955 54.933 53.050 -0.121 0.000 0.765 28 N CB -0.570 37.856 38.487 -0.102 0.000 0.962 28 N HN 0.853 nan 8.380 nan 0.000 0.564 29 T N 0.000 114.502 114.554 -0.086 0.000 0.000 29 T HA 0.000 4.355 4.350 0.009 0.000 0.000 29 T CA 0.000 62.058 62.100 -0.069 0.000 0.000 29 T CB 0.000 68.837 68.868 -0.051 0.000 0.000 29 T HN 0.000 nan 8.240 nan 0.000 0.000