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 2bn1_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 0.000 175.781 175.800 -0.032 0.000 0.967 1 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 1 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 2 V N 1.282 120.847 119.914 -0.581 0.000 2.725 2 V HA 0.111 4.231 4.120 0.001 0.000 0.247 2 V C 0.814 176.775 176.094 -0.220 0.000 1.058 2 V CA 1.291 63.324 62.300 -0.446 0.000 1.080 2 V CB -0.408 31.065 31.823 -0.584 0.000 0.713 2 V HN 0.340 nan 8.190 nan 0.000 0.465 3 N N 2.995 121.587 118.700 -0.181 0.000 3.331 3 N HA 0.207 4.948 4.740 0.001 0.000 0.303 3 N C -0.055 175.396 175.510 -0.099 0.000 1.326 3 N CA 0.035 53.006 53.050 -0.132 0.000 1.207 3 N CB 0.338 38.755 38.487 -0.117 0.000 1.477 3 N HN 0.758 nan 8.380 nan 0.000 0.541 4 Q N -1.175 118.566 119.800 -0.098 0.000 2.685 4 Q HA 0.305 4.645 4.340 0.001 0.000 0.301 4 Q C -1.358 174.585 176.000 -0.096 0.000 0.924 4 Q CA -0.824 54.938 55.803 -0.069 0.000 0.755 4 Q CB 0.938 29.692 28.738 0.027 0.000 1.470 4 Q HN 0.202 nan 8.270 nan 0.000 0.434 5 H N 0.195 119.277 119.070 0.019 0.000 2.848 5 H HA 0.415 4.972 4.556 0.001 0.000 0.317 5 H C -0.840 174.516 175.328 0.046 0.000 1.046 5 H CA 0.367 56.429 56.048 0.023 0.000 1.470 5 H CB 0.499 30.273 29.762 0.020 0.000 1.483 5 H HN 0.271 nan 8.280 nan 0.000 0.548 6 L N 4.314 125.619 121.223 0.138 0.000 2.372 6 L HA 0.411 4.751 4.340 0.001 0.000 0.274 6 L C -0.909 176.015 176.870 0.089 0.000 0.988 6 L CA -0.461 54.452 54.840 0.122 0.000 0.833 6 L CB 1.166 43.274 42.059 0.081 0.000 1.236 6 L HN 0.661 nan 8.230 nan 0.000 0.410 7 C N 2.068 121.395 119.300 0.044 0.000 2.634 7 C HA 0.883 5.344 4.460 0.001 0.000 0.313 7 C C 1.154 176.106 174.990 -0.063 0.000 1.198 7 C CA 0.037 59.053 59.018 -0.004 0.000 1.605 7 C CB 1.009 28.722 27.740 -0.045 0.000 2.196 7 C HN 1.105 nan 8.230 nan 0.000 0.486 8 G N 2.735 111.533 108.800 -0.004 0.000 2.611 8 G HA2 -0.336 3.625 3.960 0.001 0.000 0.301 8 G HA3 -0.336 3.625 3.960 0.001 0.000 0.301 8 G C 1.321 176.176 174.900 -0.074 0.000 1.233 8 G CA 1.221 46.304 45.100 -0.027 0.000 0.993 8 G HN 1.631 nan 8.290 nan 0.000 0.553 9 S N -0.517 115.168 115.700 -0.024 0.000 2.419 9 S HA -0.132 4.339 4.470 0.001 0.000 0.233 9 S C 1.738 176.407 174.600 0.114 0.000 1.016 9 S CA 2.082 60.298 58.200 0.026 0.000 0.974 9 S CB -0.705 62.542 63.200 0.078 0.000 0.786 9 S HN 0.809 nan 8.310 nan 0.000 0.492 10 H N 0.181 119.220 119.070 -0.051 0.000 2.389 10 H HA 0.047 4.604 4.556 0.001 0.000 0.299 10 H C 2.189 177.490 175.328 -0.045 0.000 1.081 10 H CA 1.140 57.171 56.048 -0.028 0.000 1.345 10 H CB -0.121 29.643 29.762 0.004 0.000 1.393 10 H HN 0.319 nan 8.280 nan 0.000 0.520 11 L N 0.754 122.010 121.223 0.054 0.000 2.027 11 L HA -0.097 4.243 4.340 0.001 0.000 0.206 11 L C 2.418 179.177 176.870 -0.185 0.000 1.074 11 L CA 1.123 55.937 54.840 -0.045 0.000 0.745 11 L CB -0.629 41.413 42.059 -0.029 0.000 0.898 11 L HN 0.100 nan 8.230 nan 0.000 0.433 12 V N -0.549 119.190 119.914 -0.292 0.000 2.515 12 V HA -0.238 3.882 4.120 0.001 0.000 0.250 12 V C 2.382 178.354 176.094 -0.202 0.000 1.058 12 V CA 1.852 63.943 62.300 -0.348 0.000 1.064 12 V CB -0.279 31.382 31.823 -0.270 0.000 0.675 12 V HN 0.612 nan 8.190 nan 0.000 0.461 13 E N 0.291 120.441 120.200 -0.083 0.000 2.058 13 E HA -0.214 4.136 4.350 0.001 0.000 0.194 13 E C 2.313 178.928 176.600 0.025 0.000 0.997 13 E CA 1.467 57.865 56.400 -0.003 0.000 0.801 13 E CB -0.380 29.307 29.700 -0.021 0.000 0.746 13 E HN 0.713 nan 8.360 nan 0.000 0.450 14 A N 1.171 124.000 122.820 0.015 0.000 1.902 14 A HA -0.165 4.156 4.320 0.001 0.000 0.217 14 A C 2.217 179.787 177.584 -0.023 0.000 1.181 14 A CA 1.064 53.174 52.037 0.122 0.000 0.623 14 A CB -0.687 18.392 19.000 0.133 0.000 0.818 14 A HN 0.127 nan 8.150 nan 0.000 0.443 15 L N -1.984 119.075 121.223 -0.274 0.000 2.042 15 L HA -0.236 4.105 4.340 0.001 0.000 0.210 15 L C 2.609 179.194 176.870 -0.476 0.000 1.076 15 L CA 2.002 56.508 54.840 -0.558 0.000 0.749 15 L CB -0.709 40.612 42.059 -1.230 0.000 0.893 15 L HN 0.619 nan 8.230 nan 0.000 0.432 16 Y N 0.567 120.582 120.300 -0.473 0.000 2.128 16 Y HA -0.260 4.290 4.550 0.001 0.000 0.284 16 Y C 2.275 178.185 175.900 0.017 0.000 1.154 16 Y CA 1.606 59.691 58.100 -0.025 0.000 1.149 16 Y CB -0.243 38.256 38.460 0.065 0.000 0.976 16 Y HN 0.003 nan 8.280 nan 0.000 0.505 17 L N -1.331 119.821 121.223 -0.118 0.000 2.072 17 L HA -0.169 4.171 4.340 0.001 0.000 0.205 17 L C 2.357 179.184 176.870 -0.071 0.000 1.079 17 L CA 0.926 55.657 54.840 -0.182 0.000 0.752 17 L CB -0.639 41.349 42.059 -0.119 0.000 0.906 17 L HN 0.112 nan 8.230 nan 0.000 0.436 18 V N -1.081 118.848 119.914 0.024 0.000 2.358 18 V HA -0.271 3.850 4.120 0.001 0.000 0.246 18 V C 2.391 178.474 176.094 -0.018 0.000 1.047 18 V CA 1.681 63.998 62.300 0.028 0.000 1.035 18 V CB -0.234 31.593 31.823 0.006 0.000 0.658 18 V HN 0.549 nan 8.190 nan 0.000 0.452 19 C N -0.479 118.806 119.300 -0.024 0.000 2.485 19 C HA 0.390 4.850 4.460 0.001 0.000 0.277 19 C C 2.006 177.004 174.990 0.013 0.000 1.376 19 C CA 0.060 59.096 59.018 0.031 0.000 1.759 19 C CB -1.280 26.545 27.740 0.142 0.000 1.970 19 C HN 0.814 nan 8.230 nan 0.000 0.509 20 G N 1.768 110.527 108.800 -0.069 0.000 2.634 20 G HA2 -0.418 3.543 3.960 0.001 0.000 0.309 20 G HA3 -0.418 3.543 3.960 0.001 0.000 0.309 20 G C 0.891 175.772 174.900 -0.032 0.000 1.265 20 G CA 0.832 45.866 45.100 -0.111 0.000 0.998 20 G HN 0.633 nan 8.290 nan 0.000 0.551 21 E N 0.853 121.045 120.200 -0.013 0.000 2.409 21 E HA -0.018 4.333 4.350 0.001 0.000 0.198 21 E C 2.316 178.938 176.600 0.037 0.000 1.024 21 E CA 1.120 57.529 56.400 0.015 0.000 0.861 21 E CB -0.164 29.543 29.700 0.010 0.000 0.788 21 E HN 0.643 nan 8.360 nan 0.000 0.521 22 R N 0.823 121.352 120.500 0.048 0.000 2.120 22 R HA 0.037 4.377 4.340 0.001 0.000 0.234 22 R C 1.351 177.706 176.300 0.092 0.000 1.123 22 R CA 0.616 56.757 56.100 0.069 0.000 0.975 22 R CB -0.610 29.736 30.300 0.077 0.000 0.866 22 R HN 0.314 nan 8.270 nan 0.000 0.446 23 G N 0.707 109.580 108.800 0.123 0.000 2.752 23 G HA2 -0.266 3.695 3.960 0.001 0.000 0.234 23 G HA3 -0.266 3.695 3.960 0.001 0.000 0.234 23 G C -0.241 174.806 174.900 0.245 0.000 1.367 23 G CA 0.077 45.258 45.100 0.135 0.000 0.879 23 G HN 0.398 nan 8.290 nan 0.000 0.563 24 F N -2.846 117.171 119.950 0.110 0.000 2.741 24 F HA 0.778 5.305 4.527 0.001 0.000 0.313 24 F C -0.685 175.229 175.800 0.191 0.000 1.153 24 F CA -1.856 56.186 58.000 0.070 0.000 0.931 24 F CB 0.871 39.862 39.000 -0.014 0.000 1.335 24 F HN 1.110 nan 8.300 nan 0.000 0.460 25 F N 0.873 121.018 119.950 0.326 0.000 2.482 25 F HA 0.694 5.221 4.527 0.000 0.000 0.331 25 F C -1.685 174.382 175.800 0.446 0.000 1.115 25 F CA -1.683 56.466 58.000 0.248 0.000 0.955 25 F CB 1.229 40.301 39.000 0.120 0.000 1.136 25 F HN 0.662 nan 8.300 nan 0.000 0.452 26 Y N 2.568 123.094 120.300 0.378 0.000 2.388 26 Y HA 0.562 5.112 4.550 0.001 0.000 0.328 26 Y C -0.834 175.196 175.900 0.218 0.000 0.963 26 Y CA -1.193 57.071 58.100 0.273 0.000 1.240 26 Y CB 1.552 40.204 38.460 0.320 0.000 1.118 26 Y HN 0.782 nan 8.280 nan 0.000 0.484 27 T N 8.718 123.175 114.554 -0.162 0.000 3.401 27 T HA 0.190 4.540 4.350 0.001 0.000 0.341 27 T C -1.947 172.599 174.700 -0.257 0.000 1.674 27 T CA -0.931 61.086 62.100 -0.137 0.000 1.600 27 T CB 0.641 69.571 68.868 0.104 0.000 0.974 27 T HN 0.495 nan 8.240 nan 0.000 0.672 28 P HA -0.019 nan 4.420 nan 0.000 0.225 28 P C 1.154 178.372 177.300 -0.137 0.000 1.148 28 P CA 0.735 63.635 63.100 -0.334 0.000 0.779 28 P CB 0.387 31.853 31.700 -0.390 0.000 0.780 29 K N -0.405 119.930 120.400 -0.108 0.000 2.365 29 K HA 0.221 4.541 4.320 0.001 0.000 0.197 29 K C 1.364 177.946 176.600 -0.030 0.000 1.042 29 K CA 0.087 56.343 56.287 -0.051 0.000 0.987 29 K CB -0.486 31.992 32.500 -0.038 0.000 0.779 29 K HN 0.150 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 52.038 52.037 0.001 0.000 0.836 30 A CB 0.000 19.012 19.000 0.020 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486