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 4ins_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 0.000 175.800 175.800 0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 V N -0.751 119.294 119.914 0.218 0.000 2.919 2 V HA 0.641 4.741 4.120 -0.033 0.000 0.316 2 V C -0.705 175.439 176.094 0.082 0.000 1.077 2 V CA -0.932 61.435 62.300 0.111 0.000 0.977 2 V CB 1.794 33.662 31.823 0.075 0.000 1.039 2 V HN 0.671 nan 8.190 nan 0.000 0.441 3 N N 1.795 120.531 118.700 0.059 0.000 2.525 3 N HA 0.449 5.169 4.740 -0.033 0.000 0.271 3 N C -0.525 175.012 175.510 0.044 0.000 1.194 3 N CA 0.001 53.080 53.050 0.048 0.000 0.964 3 N CB 1.275 39.786 38.487 0.039 0.000 1.126 3 N HN 0.803 nan 8.380 nan 0.000 0.452 4 Q N -0.227 119.601 119.800 0.047 0.000 2.413 4 Q HA 0.310 4.631 4.340 -0.033 0.000 0.276 4 Q C -0.961 175.106 176.000 0.111 0.000 1.099 4 Q CA -0.580 55.255 55.803 0.053 0.000 0.814 4 Q CB 2.354 31.100 28.738 0.013 0.000 1.379 4 Q HN 0.535 nan 8.270 nan 0.000 0.436 5 H N 2.614 121.675 119.070 -0.015 0.000 2.638 5 H HA 0.489 5.030 4.556 -0.025 0.000 0.303 5 H C -1.442 173.878 175.328 -0.013 0.000 1.034 5 H CA -0.480 55.562 56.048 -0.009 0.000 1.225 5 H CB 0.424 30.178 29.762 -0.013 0.000 1.394 5 H HN 0.459 nan 8.280 nan 0.000 0.477 6 L N 6.037 127.183 121.223 -0.129 0.000 2.376 6 L HA 0.373 4.693 4.340 -0.033 0.000 0.275 6 L C -0.748 176.066 176.870 -0.093 0.000 0.987 6 L CA -0.645 54.125 54.840 -0.116 0.000 0.828 6 L CB 1.674 43.723 42.059 -0.017 0.000 1.249 6 L HN 0.614 nan 8.230 nan 0.000 0.409 7 C N 1.805 121.056 119.300 -0.082 0.000 2.667 7 C HA 0.883 5.323 4.460 -0.033 0.000 0.323 7 C C 1.219 176.249 174.990 0.066 0.000 1.214 7 C CA 0.202 59.214 59.018 -0.010 0.000 1.721 7 C CB 1.184 28.890 27.740 -0.056 0.000 2.275 7 C HN 1.092 nan 8.230 nan 0.000 0.491 8 G N 2.336 111.167 108.800 0.053 0.000 2.634 8 G HA2 -0.335 3.605 3.960 -0.033 0.000 0.309 8 G HA3 -0.335 3.605 3.960 -0.033 0.000 0.309 8 G C 1.238 176.099 174.900 -0.064 0.000 1.265 8 G CA 1.135 46.242 45.100 0.011 0.000 0.998 8 G HN 1.591 nan 8.290 nan 0.000 0.551 9 S N -0.545 115.050 115.700 -0.176 0.000 2.469 9 S HA -0.110 4.340 4.470 -0.033 0.000 0.238 9 S C 1.738 176.186 174.600 -0.253 0.000 0.998 9 S CA 1.898 59.946 58.200 -0.254 0.000 0.957 9 S CB -0.479 62.550 63.200 -0.285 0.000 0.764 9 S HN 0.721 nan 8.310 nan 0.000 0.514 10 H N 0.636 119.660 119.070 -0.078 0.000 2.423 10 H HA 0.094 4.626 4.556 -0.039 0.000 0.297 10 H C 2.105 177.384 175.328 -0.081 0.000 1.075 10 H CA 1.334 57.337 56.048 -0.075 0.000 1.342 10 H CB -0.377 29.340 29.762 -0.075 0.000 1.395 10 H HN 0.359 nan 8.280 nan 0.000 0.530 11 L N 1.672 122.908 121.223 0.021 0.000 2.093 11 L HA -0.117 4.203 4.340 -0.033 0.000 0.208 11 L C 2.595 179.406 176.870 -0.098 0.000 1.085 11 L CA 1.112 55.946 54.840 -0.011 0.000 0.755 11 L CB -0.802 41.293 42.059 0.060 0.000 0.904 11 L HN 0.146 nan 8.230 nan 0.000 0.435 12 V N -3.285 116.526 119.914 -0.172 0.000 2.515 12 V HA -0.161 3.940 4.120 -0.033 0.000 0.250 12 V C 2.281 178.294 176.094 -0.136 0.000 1.058 12 V CA 1.569 63.735 62.300 -0.223 0.000 1.064 12 V CB -0.896 30.768 31.823 -0.265 0.000 0.675 12 V HN 0.455 nan 8.190 nan 0.000 0.461 13 E N 1.396 121.545 120.200 -0.085 0.000 2.051 13 E HA -0.157 4.174 4.350 -0.033 0.000 0.192 13 E C 2.486 179.077 176.600 -0.014 0.000 0.991 13 E CA 1.643 58.035 56.400 -0.013 0.000 0.799 13 E CB -0.514 29.183 29.700 -0.005 0.000 0.748 13 E HN 0.710 nan 8.360 nan 0.000 0.449 14 A N 1.546 124.325 122.820 -0.068 0.000 1.908 14 A HA -0.179 4.121 4.320 -0.033 0.000 0.218 14 A C 2.361 179.830 177.584 -0.191 0.000 1.181 14 A CA 1.224 53.198 52.037 -0.105 0.000 0.627 14 A CB -0.813 18.132 19.000 -0.092 0.000 0.818 14 A HN 0.160 nan 8.150 nan 0.000 0.445 15 L N -2.294 118.734 121.223 -0.324 0.000 2.046 15 L HA -0.211 4.109 4.340 -0.033 0.000 0.208 15 L C 2.576 179.090 176.870 -0.593 0.000 1.077 15 L CA 1.889 56.360 54.840 -0.615 0.000 0.747 15 L CB -0.560 40.804 42.059 -1.159 0.000 0.896 15 L HN 0.641 nan 8.230 nan 0.000 0.432 16 Y N 0.345 120.372 120.300 -0.454 0.000 2.145 16 Y HA -0.280 4.256 4.550 -0.023 0.000 0.286 16 Y C 2.371 178.244 175.900 -0.045 0.000 1.145 16 Y CA 1.576 59.642 58.100 -0.056 0.000 1.148 16 Y CB -0.036 38.459 38.460 0.059 0.000 0.981 16 Y HN 0.006 nan 8.280 nan 0.000 0.507 17 L N -1.190 119.938 121.223 -0.159 0.000 2.017 17 L HA -0.228 4.092 4.340 -0.033 0.000 0.208 17 L C 2.332 179.074 176.870 -0.213 0.000 1.073 17 L CA 1.139 55.861 54.840 -0.196 0.000 0.745 17 L CB -0.627 41.373 42.059 -0.099 0.000 0.894 17 L HN 0.128 nan 8.230 nan 0.000 0.432 18 V N -1.313 118.487 119.914 -0.191 0.000 2.307 18 V HA -0.296 3.804 4.120 -0.033 0.000 0.245 18 V C 2.324 178.352 176.094 -0.111 0.000 1.045 18 V CA 1.868 64.077 62.300 -0.151 0.000 1.024 18 V CB -0.324 31.415 31.823 -0.139 0.000 0.651 18 V HN 0.560 nan 8.190 nan 0.000 0.449 19 C N -0.769 118.468 119.300 -0.104 0.000 2.512 19 C HA 0.444 4.885 4.460 -0.033 0.000 0.276 19 C C 2.064 177.027 174.990 -0.046 0.000 1.368 19 C CA -0.087 58.927 59.018 -0.008 0.000 1.755 19 C CB -1.018 26.799 27.740 0.128 0.000 2.008 19 C HN 0.800 nan 8.230 nan 0.000 0.511 20 G N 0.924 109.609 108.800 -0.191 0.000 2.652 20 G HA2 -0.418 3.523 3.960 -0.033 0.000 0.318 20 G HA3 -0.418 3.523 3.960 -0.033 0.000 0.318 20 G C 0.728 175.568 174.900 -0.100 0.000 1.295 20 G CA 0.847 45.772 45.100 -0.292 0.000 0.999 20 G HN 0.497 nan 8.290 nan 0.000 0.548 21 E N 0.654 120.820 120.200 -0.057 0.000 2.516 21 E HA 0.028 4.358 4.350 -0.033 0.000 0.199 21 E C 2.644 179.257 176.600 0.021 0.000 1.069 21 E CA 0.413 56.813 56.400 0.001 0.000 0.876 21 E CB -0.050 29.651 29.700 0.002 0.000 0.843 21 E HN 0.493 nan 8.360 nan 0.000 0.530 22 R N -0.300 120.219 120.500 0.032 0.000 2.115 22 R HA 0.040 4.360 4.340 -0.033 0.000 0.226 22 R C 1.055 177.400 176.300 0.074 0.000 1.100 22 R CA 0.554 56.687 56.100 0.055 0.000 0.980 22 R CB -0.033 30.307 30.300 0.067 0.000 0.875 22 R HN 0.191 nan 8.270 nan 0.000 0.445 23 G N 0.297 109.153 108.800 0.094 0.000 2.795 23 G HA2 -0.199 3.741 3.960 -0.033 0.000 0.664 23 G HA3 -0.199 3.741 3.960 -0.033 0.000 0.664 23 G C -0.442 174.581 174.900 0.204 0.000 1.381 23 G CA -0.229 44.908 45.100 0.061 0.000 0.853 23 G HN 0.316 nan 8.290 nan 0.000 0.545 24 F N -3.039 116.927 119.950 0.027 0.000 2.745 24 F HA 0.857 5.360 4.527 -0.039 0.000 0.316 24 F C -1.235 174.549 175.800 -0.027 0.000 1.155 24 F CA -2.270 55.787 58.000 0.094 0.000 0.937 24 F CB 0.914 39.972 39.000 0.098 0.000 1.361 24 F HN 0.543 nan 8.300 nan 0.000 0.472 25 F N 1.503 121.636 119.950 0.303 0.000 2.482 25 F HA 0.469 4.979 4.527 -0.030 0.000 0.331 25 F C -1.087 174.956 175.800 0.406 0.000 1.115 25 F CA -0.919 57.211 58.000 0.215 0.000 0.955 25 F CB 1.752 40.823 39.000 0.119 0.000 1.136 25 F HN 0.551 nan 8.300 nan 0.000 0.452 26 Y N 2.499 122.984 120.300 0.309 0.000 2.402 26 Y HA 0.489 5.029 4.550 -0.016 0.000 0.332 26 Y C -0.671 175.349 175.900 0.201 0.000 0.960 26 Y CA -0.824 57.446 58.100 0.283 0.000 1.228 26 Y CB 1.148 39.776 38.460 0.281 0.000 1.120 26 Y HN 0.501 nan 8.280 nan 0.000 0.491 27 T N 8.603 123.040 114.554 -0.194 0.000 3.155 27 T HA 0.319 4.649 4.350 -0.033 0.000 0.384 27 T C -2.395 172.131 174.700 -0.291 0.000 1.351 27 T CA -0.988 60.999 62.100 -0.187 0.000 1.198 27 T CB 0.230 69.097 68.868 -0.001 0.000 1.106 27 T HN 0.498 nan 8.240 nan 0.000 0.564 28 P HA 0.403 nan 4.420 nan 0.000 0.276 28 P C -0.242 176.984 177.300 -0.124 0.000 1.252 28 P CA -0.772 62.162 63.100 -0.276 0.000 0.802 28 P CB 1.080 32.609 31.700 -0.286 0.000 1.035 29 K N 0.212 120.570 120.400 -0.071 0.000 2.237 29 K HA 0.505 4.806 4.320 -0.033 0.000 0.270 29 K C 0.067 176.653 176.600 -0.024 0.000 1.015 29 K CA -0.448 55.818 56.287 -0.035 0.000 0.949 29 K CB 0.493 32.981 32.500 -0.019 0.000 0.976 29 K HN 0.590 nan 8.250 nan 0.000 0.472 30 A N 0.000 122.811 122.820 -0.014 0.000 2.254 30 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 30 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 30 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486