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 2bn3_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.780 175.800 -0.033 0.000 0.967 1 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 1 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 2 V N 1.301 120.857 119.914 -0.597 0.000 2.725 2 V HA 0.113 4.233 4.120 0.001 0.000 0.247 2 V C 0.833 176.793 176.094 -0.224 0.000 1.058 2 V CA 1.260 63.288 62.300 -0.454 0.000 1.080 2 V CB -0.400 31.070 31.823 -0.587 0.000 0.713 2 V HN 0.339 nan 8.190 nan 0.000 0.465 3 N N 3.041 121.630 118.700 -0.185 0.000 3.331 3 N HA 0.194 4.934 4.740 0.001 0.000 0.303 3 N C -0.019 175.432 175.510 -0.098 0.000 1.326 3 N CA 0.040 53.010 53.050 -0.133 0.000 1.207 3 N CB 0.300 38.717 38.487 -0.117 0.000 1.477 3 N HN 0.758 nan 8.380 nan 0.000 0.541 4 Q N -1.169 118.572 119.800 -0.098 0.000 2.737 4 Q HA 0.307 4.648 4.340 0.001 0.000 0.307 4 Q C -1.361 174.580 176.000 -0.098 0.000 0.905 4 Q CA -0.828 54.935 55.803 -0.068 0.000 0.753 4 Q CB 0.930 29.683 28.738 0.027 0.000 1.463 4 Q HN 0.198 nan 8.270 nan 0.000 0.455 5 H N 0.152 119.234 119.070 0.019 0.000 2.848 5 H HA 0.437 4.993 4.556 0.001 0.000 0.317 5 H C -0.849 174.507 175.328 0.047 0.000 1.046 5 H CA 0.324 56.386 56.048 0.024 0.000 1.470 5 H CB 0.536 30.310 29.762 0.020 0.000 1.483 5 H HN 0.276 nan 8.280 nan 0.000 0.548 6 L N 4.271 125.577 121.223 0.138 0.000 2.372 6 L HA 0.415 4.755 4.340 0.001 0.000 0.274 6 L C -0.923 176.002 176.870 0.092 0.000 0.988 6 L CA -0.458 54.456 54.840 0.123 0.000 0.833 6 L CB 1.167 43.274 42.059 0.080 0.000 1.236 6 L HN 0.661 nan 8.230 nan 0.000 0.410 7 C N 1.982 121.312 119.300 0.051 0.000 2.634 7 C HA 0.888 5.349 4.460 0.001 0.000 0.313 7 C C 1.152 176.109 174.990 -0.054 0.000 1.198 7 C CA 0.024 59.044 59.018 0.004 0.000 1.605 7 C CB 1.044 28.762 27.740 -0.036 0.000 2.196 7 C HN 1.103 nan 8.230 nan 0.000 0.486 8 G N 2.652 111.451 108.800 -0.002 0.000 2.611 8 G HA2 -0.332 3.628 3.960 0.001 0.000 0.301 8 G HA3 -0.332 3.628 3.960 0.001 0.000 0.301 8 G C 1.310 176.164 174.900 -0.076 0.000 1.233 8 G CA 1.221 46.304 45.100 -0.029 0.000 0.993 8 G HN 1.653 nan 8.290 nan 0.000 0.553 9 S N -0.590 115.095 115.700 -0.025 0.000 2.419 9 S HA -0.141 4.330 4.470 0.001 0.000 0.235 9 S C 1.738 176.407 174.600 0.115 0.000 1.019 9 S CA 2.104 60.319 58.200 0.025 0.000 0.982 9 S CB -0.702 62.545 63.200 0.079 0.000 0.789 9 S HN 0.803 nan 8.310 nan 0.000 0.490 10 H N 0.160 119.198 119.070 -0.053 0.000 2.389 10 H HA 0.045 4.602 4.556 0.001 0.000 0.299 10 H C 2.189 177.489 175.328 -0.046 0.000 1.081 10 H CA 1.167 57.197 56.048 -0.029 0.000 1.345 10 H CB -0.114 29.650 29.762 0.003 0.000 1.393 10 H HN 0.325 nan 8.280 nan 0.000 0.520 11 L N 0.706 121.959 121.223 0.050 0.000 2.044 11 L HA -0.092 4.249 4.340 0.001 0.000 0.205 11 L C 2.409 179.166 176.870 -0.189 0.000 1.075 11 L CA 1.109 55.920 54.840 -0.048 0.000 0.747 11 L CB -0.623 41.418 42.059 -0.029 0.000 0.903 11 L HN 0.089 nan 8.230 nan 0.000 0.435 12 V N -0.509 119.226 119.914 -0.299 0.000 2.515 12 V HA -0.239 3.882 4.120 0.001 0.000 0.250 12 V C 2.383 178.353 176.094 -0.206 0.000 1.058 12 V CA 1.867 63.955 62.300 -0.353 0.000 1.064 12 V CB -0.278 31.382 31.823 -0.271 0.000 0.675 12 V HN 0.612 nan 8.190 nan 0.000 0.461 13 E N 0.263 120.412 120.200 -0.086 0.000 2.051 13 E HA -0.203 4.147 4.350 0.001 0.000 0.192 13 E C 2.311 178.924 176.600 0.022 0.000 0.991 13 E CA 1.429 57.827 56.400 -0.005 0.000 0.799 13 E CB -0.370 29.316 29.700 -0.023 0.000 0.748 13 E HN 0.710 nan 8.360 nan 0.000 0.449 14 A N 1.172 124.000 122.820 0.013 0.000 1.902 14 A HA -0.160 4.160 4.320 0.001 0.000 0.217 14 A C 2.212 179.782 177.584 -0.022 0.000 1.181 14 A CA 1.036 53.148 52.037 0.125 0.000 0.623 14 A CB -0.668 18.412 19.000 0.134 0.000 0.818 14 A HN 0.125 nan 8.150 nan 0.000 0.443 15 L N -1.980 119.079 121.223 -0.274 0.000 2.042 15 L HA -0.231 4.109 4.340 0.001 0.000 0.210 15 L C 2.608 179.191 176.870 -0.479 0.000 1.076 15 L CA 1.985 56.492 54.840 -0.556 0.000 0.749 15 L CB -0.692 40.644 42.059 -1.204 0.000 0.893 15 L HN 0.619 nan 8.230 nan 0.000 0.432 16 Y N 0.582 120.589 120.300 -0.489 0.000 2.128 16 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 16 Y C 2.278 178.186 175.900 0.013 0.000 1.154 16 Y CA 1.607 59.687 58.100 -0.033 0.000 1.149 16 Y CB -0.267 38.231 38.460 0.062 0.000 0.976 16 Y HN 0.001 nan 8.280 nan 0.000 0.505 17 L N -1.299 119.848 121.223 -0.128 0.000 2.056 17 L HA -0.177 4.164 4.340 0.001 0.000 0.207 17 L C 2.363 179.188 176.870 -0.076 0.000 1.078 17 L CA 0.967 55.691 54.840 -0.194 0.000 0.749 17 L CB -0.663 41.316 42.059 -0.134 0.000 0.901 17 L HN 0.119 nan 8.230 nan 0.000 0.433 18 V N -1.065 118.863 119.914 0.023 0.000 2.379 18 V HA -0.270 3.851 4.120 0.001 0.000 0.245 18 V C 2.407 178.491 176.094 -0.016 0.000 1.044 18 V CA 1.697 64.015 62.300 0.030 0.000 1.036 18 V CB -0.228 31.600 31.823 0.009 0.000 0.664 18 V HN 0.549 nan 8.190 nan 0.000 0.453 19 C N -0.461 118.826 119.300 -0.022 0.000 2.464 19 C HA 0.381 4.841 4.460 0.001 0.000 0.278 19 C C 2.006 177.006 174.990 0.016 0.000 1.375 19 C CA 0.078 59.116 59.018 0.034 0.000 1.761 19 C CB -1.297 26.530 27.740 0.145 0.000 1.944 19 C HN 0.818 nan 8.230 nan 0.000 0.509 20 G N 1.739 110.500 108.800 -0.066 0.000 2.611 20 G HA2 -0.415 3.545 3.960 0.001 0.000 0.301 20 G HA3 -0.415 3.545 3.960 0.001 0.000 0.301 20 G C 0.888 175.771 174.900 -0.028 0.000 1.233 20 G CA 0.818 45.852 45.100 -0.110 0.000 0.993 20 G HN 0.632 nan 8.290 nan 0.000 0.553 21 E N 0.872 121.066 120.200 -0.011 0.000 2.409 21 E HA -0.009 4.341 4.350 0.001 0.000 0.198 21 E C 2.315 178.939 176.600 0.039 0.000 1.024 21 E CA 1.079 57.489 56.400 0.018 0.000 0.861 21 E CB -0.163 29.544 29.700 0.012 0.000 0.788 21 E HN 0.642 nan 8.360 nan 0.000 0.521 22 R N 0.866 121.395 120.500 0.049 0.000 2.120 22 R HA 0.026 4.366 4.340 0.001 0.000 0.234 22 R C 1.377 177.734 176.300 0.094 0.000 1.123 22 R CA 0.624 56.766 56.100 0.070 0.000 0.975 22 R CB -0.653 29.694 30.300 0.078 0.000 0.866 22 R HN 0.316 nan 8.270 nan 0.000 0.446 23 G N 0.742 109.617 108.800 0.125 0.000 2.749 23 G HA2 -0.273 3.688 3.960 0.001 0.000 0.242 23 G HA3 -0.273 3.688 3.960 0.001 0.000 0.242 23 G C -0.211 174.835 174.900 0.243 0.000 1.364 23 G CA 0.140 45.325 45.100 0.142 0.000 0.888 23 G HN 0.407 nan 8.290 nan 0.000 0.566 24 F N -2.902 117.116 119.950 0.113 0.000 2.741 24 F HA 0.767 5.295 4.527 0.001 0.000 0.313 24 F C -0.682 175.233 175.800 0.191 0.000 1.153 24 F CA -1.858 56.185 58.000 0.072 0.000 0.931 24 F CB 0.862 39.854 39.000 -0.013 0.000 1.335 24 F HN 1.091 nan 8.300 nan 0.000 0.460 25 F N 0.878 121.022 119.950 0.323 0.000 2.482 25 F HA 0.692 5.219 4.527 0.000 0.000 0.331 25 F C -1.665 174.401 175.800 0.442 0.000 1.115 25 F CA -1.689 56.459 58.000 0.247 0.000 0.955 25 F CB 1.209 40.280 39.000 0.119 0.000 1.136 25 F HN 0.660 nan 8.300 nan 0.000 0.452 26 Y N 2.573 123.101 120.300 0.379 0.000 2.402 26 Y HA 0.562 5.113 4.550 0.001 0.000 0.332 26 Y C -0.833 175.199 175.900 0.219 0.000 0.960 26 Y CA -1.180 57.085 58.100 0.275 0.000 1.228 26 Y CB 1.526 40.177 38.460 0.320 0.000 1.120 26 Y HN 0.782 nan 8.280 nan 0.000 0.491 27 T N 8.697 123.150 114.554 -0.169 0.000 3.401 27 T HA 0.189 4.539 4.350 0.001 0.000 0.341 27 T C -1.933 172.610 174.700 -0.261 0.000 1.674 27 T CA -0.927 61.088 62.100 -0.142 0.000 1.600 27 T CB 0.660 69.588 68.868 0.100 0.000 0.974 27 T HN 0.495 nan 8.240 nan 0.000 0.672 28 P HA -0.024 nan 4.420 nan 0.000 0.225 28 P C 1.141 178.359 177.300 -0.137 0.000 1.148 28 P CA 0.750 63.649 63.100 -0.335 0.000 0.779 28 P CB 0.390 31.857 31.700 -0.388 0.000 0.780 29 K N -0.415 119.921 120.400 -0.107 0.000 2.365 29 K HA 0.226 4.546 4.320 0.001 0.000 0.197 29 K C 1.371 177.953 176.600 -0.030 0.000 1.042 29 K CA 0.082 56.339 56.287 -0.050 0.000 0.987 29 K CB -0.491 31.986 32.500 -0.038 0.000 0.779 29 K HN 0.151 nan 8.250 nan 0.000 0.484 30 A N 0.000 122.804 122.820 -0.026 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.037 52.037 0.001 0.000 0.836 30 A CB 0.000 19.011 19.000 0.019 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486