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 1dph_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 0.000 175.776 175.800 -0.039 0.000 0.967 1 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 1 F CB 0.000 39.009 39.000 0.015 0.000 1.145 2 V N -0.747 118.779 119.914 -0.647 0.000 3.235 2 V HA 0.281 4.402 4.120 0.001 0.000 0.259 2 V C 0.395 176.321 176.094 -0.282 0.000 1.133 2 V CA 1.155 63.127 62.300 -0.546 0.000 1.128 2 V CB -0.964 30.487 31.823 -0.619 0.000 0.757 2 V HN 0.335 nan 8.190 nan 0.000 0.469 3 N N 2.887 121.467 118.700 -0.200 0.000 3.245 3 N HA 0.361 5.102 4.740 0.001 0.000 0.296 3 N C -0.033 175.402 175.510 -0.125 0.000 1.254 3 N CA -0.179 52.782 53.050 -0.148 0.000 1.190 3 N CB 0.050 38.470 38.487 -0.112 0.000 1.460 3 N HN 0.849 nan 8.380 nan 0.000 0.538 4 Q N -1.036 118.674 119.800 -0.151 0.000 2.814 4 Q HA 0.343 4.684 4.340 0.001 0.000 0.322 4 Q C -1.148 174.733 176.000 -0.199 0.000 0.888 4 Q CA -0.956 54.773 55.803 -0.123 0.000 0.768 4 Q CB 1.284 30.021 28.738 -0.001 0.000 1.443 4 Q HN 0.269 nan 8.270 nan 0.000 0.497 5 H N 0.677 119.739 119.070 -0.013 0.000 2.742 5 H HA 0.363 4.919 4.556 0.001 0.000 0.302 5 H C -0.727 174.587 175.328 -0.024 0.000 1.069 5 H CA 0.055 56.098 56.048 -0.009 0.000 1.446 5 H CB 0.735 30.507 29.762 0.017 0.000 1.462 5 H HN 0.289 nan 8.280 nan 0.000 0.499 6 L N 4.723 125.956 121.223 0.017 0.000 2.295 6 L HA 0.284 4.624 4.340 0.001 0.000 0.281 6 L C -0.422 176.465 176.870 0.029 0.000 1.018 6 L CA -0.437 54.353 54.840 -0.084 0.000 0.841 6 L CB 0.906 42.839 42.059 -0.209 0.000 1.218 6 L HN 0.567 nan 8.230 nan 0.000 0.424 7 C N 1.947 121.309 119.300 0.103 0.000 2.614 7 C HA 0.854 5.314 4.460 0.001 0.000 0.320 7 C C 1.277 176.336 174.990 0.115 0.000 1.200 7 C CA 0.042 59.127 59.018 0.112 0.000 1.700 7 C CB 1.014 28.819 27.740 0.109 0.000 2.275 7 C HN 1.087 nan 8.230 nan 0.000 0.492 8 G N 2.618 111.480 108.800 0.104 0.000 2.634 8 G HA2 -0.369 3.591 3.960 0.001 0.000 0.318 8 G HA3 -0.369 3.591 3.960 0.001 0.000 0.318 8 G C 1.374 176.274 174.900 -0.000 0.000 1.207 8 G CA 1.483 46.628 45.100 0.074 0.000 0.987 8 G HN 1.594 nan 8.290 nan 0.000 0.547 9 S N -0.638 115.070 115.700 0.013 0.000 2.423 9 S HA -0.114 4.357 4.470 0.001 0.000 0.231 9 S C 1.926 176.556 174.600 0.049 0.000 1.014 9 S CA 1.940 60.130 58.200 -0.016 0.000 0.965 9 S CB -0.322 62.869 63.200 -0.014 0.000 0.785 9 S HN 0.964 nan 8.310 nan 0.000 0.495 10 H N 1.493 120.545 119.070 -0.030 0.000 2.353 10 H HA 0.102 4.659 4.556 0.001 0.000 0.300 10 H C 1.903 177.224 175.328 -0.010 0.000 1.090 10 H CA 1.646 57.693 56.048 -0.001 0.000 1.327 10 H CB -0.641 29.137 29.762 0.026 0.000 1.383 10 H HN 0.433 nan 8.280 nan 0.000 0.508 11 L N -0.207 121.010 121.223 -0.011 0.000 2.044 11 L HA -0.065 4.275 4.340 0.001 0.000 0.205 11 L C 2.327 179.103 176.870 -0.158 0.000 1.075 11 L CA 1.253 56.039 54.840 -0.090 0.000 0.747 11 L CB -0.791 41.264 42.059 -0.006 0.000 0.903 11 L HN 0.114 nan 8.230 nan 0.000 0.435 12 V N 0.157 119.926 119.914 -0.243 0.000 2.490 12 V HA -0.274 3.846 4.120 0.001 0.000 0.250 12 V C 2.588 178.574 176.094 -0.181 0.000 1.061 12 V CA 1.878 63.991 62.300 -0.312 0.000 1.064 12 V CB -0.754 30.869 31.823 -0.334 0.000 0.670 12 V HN 0.655 nan 8.190 nan 0.000 0.461 13 E N 0.584 120.756 120.200 -0.047 0.000 2.106 13 E HA -0.185 4.165 4.350 0.001 0.000 0.192 13 E C 2.205 178.870 176.600 0.108 0.000 0.984 13 E CA 1.243 57.685 56.400 0.070 0.000 0.806 13 E CB -0.214 29.559 29.700 0.121 0.000 0.750 13 E HN 0.551 nan 8.360 nan 0.000 0.458 14 A N 1.191 124.046 122.820 0.057 0.000 1.902 14 A HA -0.129 4.191 4.320 0.001 0.000 0.217 14 A C 2.216 179.769 177.584 -0.051 0.000 1.181 14 A CA 1.108 53.201 52.037 0.094 0.000 0.623 14 A CB -0.684 18.299 19.000 -0.028 0.000 0.818 14 A HN 0.337 nan 8.150 nan 0.000 0.443 15 L N -2.023 119.042 121.223 -0.262 0.000 2.046 15 L HA -0.211 4.129 4.340 0.001 0.000 0.208 15 L C 2.597 179.153 176.870 -0.524 0.000 1.077 15 L CA 1.861 56.380 54.840 -0.536 0.000 0.747 15 L CB -0.592 40.818 42.059 -1.081 0.000 0.896 15 L HN 0.622 nan 8.230 nan 0.000 0.432 16 Y N 0.537 120.528 120.300 -0.515 0.000 2.145 16 Y HA -0.257 4.294 4.550 0.001 0.000 0.286 16 Y C 2.243 178.145 175.900 0.002 0.000 1.145 16 Y CA 1.655 59.702 58.100 -0.088 0.000 1.148 16 Y CB -0.195 38.283 38.460 0.031 0.000 0.981 16 Y HN 0.009 nan 8.280 nan 0.000 0.507 17 L N -1.510 119.695 121.223 -0.031 0.000 2.131 17 L HA -0.130 4.211 4.340 0.001 0.000 0.206 17 L C 2.310 179.178 176.870 -0.004 0.000 1.087 17 L CA 0.663 55.468 54.840 -0.060 0.000 0.767 17 L CB -0.533 41.578 42.059 0.086 0.000 0.917 17 L HN 0.085 nan 8.230 nan 0.000 0.441 18 V N -1.072 118.862 119.914 0.034 0.000 2.379 18 V HA -0.248 3.873 4.120 0.001 0.000 0.245 18 V C 2.431 178.521 176.094 -0.007 0.000 1.044 18 V CA 1.604 63.917 62.300 0.021 0.000 1.036 18 V CB -0.126 31.683 31.823 -0.024 0.000 0.664 18 V HN 0.542 nan 8.190 nan 0.000 0.453 19 C N -0.302 118.991 119.300 -0.012 0.000 2.446 19 C HA 0.345 4.805 4.460 0.001 0.000 0.279 19 C C 1.940 176.946 174.990 0.026 0.000 1.366 19 C CA 0.169 59.214 59.018 0.045 0.000 1.763 19 C CB -1.435 26.398 27.740 0.154 0.000 1.929 19 C HN 0.823 nan 8.230 nan 0.000 0.509 20 G N 1.574 110.346 108.800 -0.047 0.000 2.566 20 G HA2 -0.397 3.563 3.960 0.001 0.000 0.280 20 G HA3 -0.397 3.563 3.960 0.001 0.000 0.280 20 G C 0.881 175.764 174.900 -0.028 0.000 1.225 20 G CA 0.768 45.816 45.100 -0.086 0.000 0.966 20 G HN 0.611 nan 8.290 nan 0.000 0.560 21 E N 0.543 120.734 120.200 -0.015 0.000 2.267 21 E HA -0.149 4.201 4.350 0.001 0.000 0.197 21 E C 2.342 178.960 176.600 0.029 0.000 0.998 21 E CA 1.540 57.944 56.400 0.008 0.000 0.830 21 E CB -0.180 29.518 29.700 -0.003 0.000 0.751 21 E HN 0.630 nan 8.360 nan 0.000 0.491 22 R N 0.743 121.269 120.500 0.044 0.000 2.096 22 R HA 0.036 4.377 4.340 0.001 0.000 0.235 22 R C 1.208 177.558 176.300 0.084 0.000 1.127 22 R CA 0.902 57.041 56.100 0.065 0.000 0.968 22 R CB -0.522 29.825 30.300 0.079 0.000 0.861 22 R HN 0.356 nan 8.270 nan 0.000 0.440 23 G N -0.320 108.555 108.800 0.124 0.000 2.796 23 G HA2 -0.162 3.798 3.960 0.001 0.000 0.571 23 G HA3 -0.162 3.798 3.960 0.001 0.000 0.571 23 G C -0.409 174.640 174.900 0.248 0.000 1.370 23 G CA -0.241 44.922 45.100 0.104 0.000 0.856 23 G HN 0.343 nan 8.290 nan 0.000 0.538 24 F N -3.618 116.357 119.950 0.041 0.000 2.877 24 F HA 0.849 5.377 4.527 0.001 0.000 0.319 24 F C -1.374 174.443 175.800 0.028 0.000 1.174 24 F CA -2.192 55.884 58.000 0.127 0.000 0.903 24 F CB 0.823 39.909 39.000 0.143 0.000 1.357 24 F HN 0.646 nan 8.300 nan 0.000 0.472 25 F N 1.201 121.312 119.950 0.269 0.000 2.529 25 F HA 0.527 5.054 4.527 0.000 0.000 0.320 25 F C -1.332 174.699 175.800 0.385 0.000 1.118 25 F CA -0.934 57.161 58.000 0.160 0.000 0.915 25 F CB 2.025 41.094 39.000 0.116 0.000 1.161 25 F HN 0.575 nan 8.300 nan 0.000 0.445 26 Y N 2.828 123.338 120.300 0.350 0.000 2.338 26 Y HA 0.495 5.045 4.550 0.001 0.000 0.328 26 Y C -0.481 175.551 175.900 0.219 0.000 0.965 26 Y CA -1.105 57.190 58.100 0.324 0.000 1.208 26 Y CB 1.364 40.044 38.460 0.367 0.000 1.132 26 Y HN 0.556 nan 8.280 nan 0.000 0.469 27 T N 6.133 120.536 114.554 -0.252 0.000 2.977 27 T HA 0.351 4.701 4.350 0.001 0.000 0.346 27 T C -2.080 172.371 174.700 -0.414 0.000 1.140 27 T CA -1.718 60.227 62.100 -0.258 0.000 1.040 27 T CB 1.339 70.182 68.868 -0.041 0.000 1.046 27 T HN 0.552 nan 8.240 nan 0.000 0.494 28 P HA 0.083 nan 4.420 nan 0.000 0.217 28 P C 0.743 177.950 177.300 -0.155 0.000 1.154 28 P CA 0.865 63.741 63.100 -0.373 0.000 0.841 28 P CB -0.171 31.361 31.700 -0.281 0.000 0.788 29 K N 0.984 121.311 120.400 -0.121 0.000 2.163 29 K HA 0.505 4.825 4.320 0.001 0.000 0.267 29 K C 0.434 177.002 176.600 -0.052 0.000 1.098 29 K CA 0.441 56.693 56.287 -0.059 0.000 1.062 29 K CB -1.300 31.177 32.500 -0.039 0.000 1.033 29 K HN 0.589 nan 8.250 nan 0.000 0.396 30 A N 0.000 122.795 122.820 -0.042 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 30 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486