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 1b0n_1_B DATA FIRST_RESID 9 DATA SEQUENCE FELDQEWVEL MVEAKEANIS PEEIRKYLLL N 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.802 175.800 0.003 0.000 0.967 9 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 9 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 10 E N 2.664 122.996 120.200 0.219 0.000 2.437 10 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 10 E C -0.306 176.396 176.600 0.170 0.000 1.030 10 E CA -0.030 56.451 56.400 0.135 0.000 0.934 10 E CB 0.794 30.558 29.700 0.107 0.000 0.943 10 E HN 0.655 nan 8.360 nan 0.000 0.444 11 L N 1.851 123.137 121.223 0.105 0.000 2.334 11 L HA 0.148 4.487 4.340 -0.000 0.000 0.277 11 L C 0.869 177.831 176.870 0.154 0.000 1.075 11 L CA -0.644 54.270 54.840 0.124 0.000 0.804 11 L CB 0.687 42.789 42.059 0.072 0.000 1.174 11 L HN 0.382 nan 8.230 nan 0.000 0.438 12 D N 2.393 122.921 120.400 0.213 0.000 2.401 12 D HA -0.037 4.603 4.640 -0.000 0.000 0.254 12 D C 0.673 177.096 176.300 0.205 0.000 1.192 12 D CA -0.082 54.061 54.000 0.238 0.000 0.885 12 D CB 1.361 42.405 40.800 0.407 0.000 1.147 12 D HN 0.470 nan 8.370 nan 0.000 0.478 13 Q N 2.964 122.840 119.800 0.126 0.000 2.224 13 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 13 Q C 1.404 177.443 176.000 0.066 0.000 0.970 13 Q CA 0.940 56.795 55.803 0.087 0.000 0.865 13 Q CB 0.041 28.811 28.738 0.053 0.000 0.922 13 Q HN 0.605 nan 8.270 nan 0.000 0.445 14 E N -0.067 120.154 120.200 0.035 0.000 2.072 14 E HA -0.142 4.207 4.350 -0.000 0.000 0.190 14 E C 1.575 178.143 176.600 -0.053 0.000 0.982 14 E CA 1.014 57.378 56.400 -0.060 0.000 0.803 14 E CB -0.242 29.364 29.700 -0.158 0.000 0.755 14 E HN 0.356 nan 8.360 nan 0.000 0.453 15 W N -0.330 120.989 121.300 0.031 0.000 2.363 15 W HA -0.139 4.521 4.660 0.000 0.000 0.296 15 W C 2.191 178.727 176.519 0.028 0.000 1.212 15 W CA 0.834 58.201 57.345 0.036 0.000 1.260 15 W CB -0.288 29.202 29.460 0.050 0.000 1.131 15 W HN -0.051 nan 8.180 nan 0.000 0.530 16 V N 0.576 120.642 119.914 0.253 0.000 2.255 16 V HA -0.361 3.759 4.120 -0.000 0.000 0.247 16 V C 2.199 178.356 176.094 0.104 0.000 1.051 16 V CA 2.405 64.794 62.300 0.149 0.000 1.018 16 V CB -0.995 30.888 31.823 0.100 0.000 0.641 16 V HN 0.171 nan 8.190 nan 0.000 0.445 17 E N 0.464 120.705 120.200 0.068 0.000 2.085 17 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 17 E C 1.989 178.608 176.600 0.033 0.000 0.994 17 E CA 1.719 58.139 56.400 0.032 0.000 0.801 17 E CB -0.522 29.178 29.700 0.001 0.000 0.743 17 E HN 0.571 nan 8.360 nan 0.000 0.453 18 L N -0.396 120.849 121.223 0.037 0.000 2.083 18 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 18 L C 2.523 179.452 176.870 0.097 0.000 1.083 18 L CA 0.999 55.862 54.840 0.040 0.000 0.752 18 L CB -0.403 41.661 42.059 0.007 0.000 0.899 18 L HN 0.284 nan 8.230 nan 0.000 0.433 19 M N -1.141 118.548 119.600 0.147 0.000 2.254 19 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 19 M C 2.338 178.680 176.300 0.070 0.000 1.066 19 M CA 1.169 56.542 55.300 0.122 0.000 1.123 19 M CB -0.740 31.939 32.600 0.132 0.000 1.388 19 M HN 0.078 nan 8.290 nan 0.000 0.425 20 V N 0.551 120.500 119.914 0.059 0.000 2.295 20 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 20 V C 2.436 178.546 176.094 0.026 0.000 1.049 20 V CA 1.565 63.887 62.300 0.036 0.000 1.024 20 V CB -0.572 31.269 31.823 0.029 0.000 0.648 20 V HN 0.396 nan 8.190 nan 0.000 0.447 21 E N 0.369 120.583 120.200 0.023 0.000 2.085 21 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 21 E C 2.358 178.966 176.600 0.013 0.000 0.994 21 E CA 1.582 57.989 56.400 0.012 0.000 0.801 21 E CB -0.514 29.187 29.700 0.002 0.000 0.743 21 E HN 0.584 nan 8.360 nan 0.000 0.453 22 A N 1.720 124.554 122.820 0.024 0.000 1.902 22 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 22 A C 2.169 179.763 177.584 0.017 0.000 1.181 22 A CA 1.957 54.006 52.037 0.020 0.000 0.623 22 A CB -0.451 18.573 19.000 0.040 0.000 0.818 22 A HN 0.168 nan 8.150 nan 0.000 0.443 23 K N -0.175 120.239 120.400 0.022 0.000 2.026 23 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 23 K C 1.842 178.449 176.600 0.010 0.000 1.048 23 K CA 1.703 58.001 56.287 0.017 0.000 0.929 23 K CB -0.204 32.307 32.500 0.019 0.000 0.713 23 K HN 0.613 nan 8.250 nan 0.000 0.439 24 E N -0.348 119.857 120.200 0.009 0.000 2.268 24 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 24 E C 1.351 177.952 176.600 0.002 0.000 0.995 24 E CA 0.765 57.168 56.400 0.005 0.000 0.836 24 E CB 0.037 29.739 29.700 0.004 0.000 0.763 24 E HN 0.384 nan 8.360 nan 0.000 0.491 25 A N 0.861 123.681 122.820 0.001 0.000 2.278 25 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 25 A C 0.136 177.718 177.584 -0.003 0.000 1.213 25 A CA 0.117 52.153 52.037 -0.003 0.000 0.840 25 A CB -0.513 18.482 19.000 -0.007 0.000 0.866 25 A HN 0.360 nan 8.150 nan 0.000 0.489 26 N N -1.257 117.443 118.700 0.001 0.000 2.747 26 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 26 N C -0.619 174.892 175.510 0.002 0.000 1.107 26 N CA 0.604 53.655 53.050 0.001 0.000 0.707 26 N CB -1.338 37.149 38.487 0.000 0.000 1.054 26 N HN 0.606 nan 8.380 nan 0.000 0.555 27 I N 1.030 121.602 120.570 0.003 0.000 2.371 27 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 27 I C 1.097 177.220 176.117 0.010 0.000 1.028 27 I CA -0.451 60.851 61.300 0.003 0.000 1.345 27 I CB 0.967 38.966 38.000 -0.001 0.000 1.407 27 I HN 0.184 nan 8.210 nan 0.000 0.501 28 S N 6.290 121.997 115.700 0.011 0.000 2.603 28 S HA 0.294 4.764 4.470 -0.000 0.000 0.268 28 S C -1.836 172.776 174.600 0.020 0.000 1.317 28 S CA -1.073 57.136 58.200 0.014 0.000 1.012 28 S CB 1.151 64.359 63.200 0.013 0.000 0.926 28 S HN 0.384 nan 8.310 nan 0.000 0.539 29 P HA -0.098 nan 4.420 nan 0.000 0.216 29 P C 1.376 178.690 177.300 0.024 0.000 1.150 29 P CA 1.097 64.210 63.100 0.021 0.000 0.837 29 P CB 0.066 31.773 31.700 0.012 0.000 0.786 30 E N -0.433 119.779 120.200 0.021 0.000 2.106 30 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 30 E C 1.966 178.588 176.600 0.037 0.000 0.984 30 E CA 1.021 57.436 56.400 0.024 0.000 0.806 30 E CB -0.354 29.357 29.700 0.018 0.000 0.750 30 E HN 0.283 nan 8.360 nan 0.000 0.458 31 E N 1.134 121.358 120.200 0.040 0.000 2.106 31 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 31 E C 1.996 178.650 176.600 0.089 0.000 0.984 31 E CA 0.697 57.130 56.400 0.055 0.000 0.806 31 E CB -0.281 29.441 29.700 0.036 0.000 0.750 31 E HN 0.228 nan 8.360 nan 0.000 0.458 32 I N 0.152 120.768 120.570 0.078 0.000 2.179 32 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 32 I C 2.520 178.711 176.117 0.124 0.000 1.088 32 I CA 1.268 62.638 61.300 0.116 0.000 1.357 32 I CB -0.225 37.825 38.000 0.082 0.000 1.051 32 I HN 0.067 nan 8.210 nan 0.000 0.409 33 R N 0.662 121.203 120.500 0.069 0.000 2.081 33 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 33 R C 2.308 178.635 176.300 0.046 0.000 1.131 33 R CA 1.581 57.706 56.100 0.041 0.000 0.960 33 R CB -0.373 29.939 30.300 0.019 0.000 0.856 33 R HN 0.203 nan 8.270 nan 0.000 0.436 34 K N 0.264 120.701 120.400 0.061 0.000 2.057 34 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 34 K C 2.001 178.644 176.600 0.072 0.000 1.049 34 K CA 1.388 57.708 56.287 0.055 0.000 0.931 34 K CB -0.405 32.131 32.500 0.060 0.000 0.714 34 K HN 0.117 nan 8.250 nan 0.000 0.440 35 Y N 1.162 121.472 120.300 0.015 0.000 2.097 35 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 35 Y C 1.620 177.533 175.900 0.022 0.000 1.152 35 Y CA 1.940 60.054 58.100 0.024 0.000 1.136 35 Y CB -0.318 38.163 38.460 0.035 0.000 0.975 35 Y HN 0.030 nan 8.280 nan 0.000 0.498 36 L N -0.637 120.563 121.223 -0.038 0.000 2.012 36 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 36 L C 2.534 179.313 176.870 -0.151 0.000 1.073 36 L CA 1.514 56.280 54.840 -0.125 0.000 0.748 36 L CB -0.765 41.274 42.059 -0.033 0.000 0.891 36 L HN 0.291 nan 8.230 nan 0.000 0.431 37 L N -0.961 120.208 121.223 -0.090 0.000 2.083 37 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 37 L C 2.280 179.091 176.870 -0.098 0.000 1.083 37 L CA 0.966 55.760 54.840 -0.076 0.000 0.752 37 L CB -0.188 41.847 42.059 -0.040 0.000 0.899 37 L HN 0.212 nan 8.230 nan 0.000 0.433 38 L N -1.451 119.698 121.223 -0.124 0.000 2.341 38 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 38 L C 1.014 177.780 176.870 -0.174 0.000 1.115 38 L CA 0.976 55.745 54.840 -0.117 0.000 0.820 38 L CB -0.510 41.506 42.059 -0.071 0.000 0.944 38 L HN 0.224 nan 8.230 nan 0.000 0.452 39 N N 0.000 118.509 118.700 -0.319 0.000 1.763 39 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 39 N CA 0.000 52.856 53.050 -0.323 0.000 0.885 39 N CB 0.000 38.101 38.487 -0.643 0.000 1.341 39 N HN 0.000 nan 8.380 nan 0.000 0.667