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 1q4v_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 0.000 175.818 175.800 0.029 0.000 0.967 1 F CA 0.000 58.014 58.000 0.024 0.000 1.383 1 F CB 0.000 39.016 39.000 0.026 0.000 1.145 2 V N 3.200 123.020 119.914 -0.157 0.000 2.381 2 V HA 0.116 4.236 4.120 0.001 0.000 0.257 2 V C 0.545 176.228 176.094 -0.686 0.000 1.057 2 V CA -0.294 61.843 62.300 -0.272 0.000 1.013 2 V CB -0.460 31.320 31.823 -0.073 0.000 1.069 2 V HN 0.669 nan 8.190 nan 0.000 0.484 3 N N 4.633 122.879 118.700 -0.756 0.000 2.380 3 N HA -0.029 4.711 4.740 0.001 0.000 0.292 3 N C 1.243 176.552 175.510 -0.335 0.000 1.302 3 N CA 0.500 53.077 53.050 -0.789 0.000 1.007 3 N CB 0.553 38.813 38.487 -0.377 0.000 1.408 3 N HN 0.674 nan 8.380 nan 0.000 0.487 4 Q N 0.994 120.648 119.800 -0.243 0.000 2.291 4 Q HA -0.166 4.174 4.340 0.001 0.000 0.205 4 Q C 0.952 177.018 176.000 0.109 0.000 0.970 4 Q CA 0.941 56.769 55.803 0.041 0.000 0.876 4 Q CB 0.049 28.909 28.738 0.203 0.000 0.935 4 Q HN 0.678 nan 8.270 nan 0.000 0.455 5 H N 0.377 119.477 119.070 0.050 0.000 2.363 5 H HA 0.015 4.571 4.556 0.000 0.000 0.301 5 H C 1.772 177.091 175.328 -0.015 0.000 1.074 5 H CA 1.186 57.264 56.048 0.050 0.000 1.354 5 H CB 0.173 29.976 29.762 0.068 0.000 1.397 5 H HN 0.092 nan 8.280 nan 0.000 0.516 6 L N -1.032 120.229 121.223 0.064 0.000 2.156 6 L HA -0.141 4.200 4.340 0.001 0.000 0.208 6 L C 2.699 179.559 176.870 -0.016 0.000 1.095 6 L CA 0.829 55.662 54.840 -0.012 0.000 0.770 6 L CB -0.433 41.637 42.059 0.019 0.000 0.914 6 L HN 0.464 nan 8.230 nan 0.000 0.439 7 C N 0.482 119.792 119.300 0.016 0.000 2.457 7 C HA 0.001 4.462 4.460 0.001 0.000 0.278 7 C C 2.852 177.856 174.990 0.023 0.000 1.309 7 C CA 0.759 59.813 59.018 0.059 0.000 1.735 7 C CB -1.100 26.656 27.740 0.027 0.000 1.992 7 C HN 0.617 nan 8.230 nan 0.000 0.493 8 G N 0.180 108.960 108.800 -0.032 0.000 2.422 8 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 8 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 8 G C 1.872 176.648 174.900 -0.207 0.000 1.146 8 G CA 1.165 46.217 45.100 -0.080 0.000 0.769 8 G HN 0.576 nan 8.290 nan 0.000 0.547 9 S N 0.217 115.753 115.700 -0.273 0.000 2.359 9 S HA -0.135 4.335 4.470 0.001 0.000 0.224 9 S C 2.113 176.535 174.600 -0.297 0.000 1.035 9 S CA 1.212 59.209 58.200 -0.340 0.000 1.018 9 S CB -0.428 62.514 63.200 -0.429 0.000 0.876 9 S HN 0.515 nan 8.310 nan 0.000 0.448 10 H N 0.973 119.994 119.070 -0.080 0.000 2.395 10 H HA 0.139 4.695 4.556 0.001 0.000 0.299 10 H C 2.195 177.481 175.328 -0.069 0.000 1.070 10 H CA 0.775 56.786 56.048 -0.062 0.000 1.356 10 H CB -0.533 29.201 29.762 -0.046 0.000 1.401 10 H HN 0.296 nan 8.280 nan 0.000 0.524 11 L N 0.686 121.926 121.223 0.028 0.000 1.989 11 L HA -0.168 4.172 4.340 0.001 0.000 0.211 11 L C 2.743 179.551 176.870 -0.103 0.000 1.071 11 L CA 1.504 56.330 54.840 -0.024 0.000 0.749 11 L CB -0.487 41.574 42.059 0.003 0.000 0.890 11 L HN 0.181 nan 8.230 nan 0.000 0.431 12 V N -3.580 116.248 119.914 -0.143 0.000 2.809 12 V HA -0.147 3.973 4.120 0.001 0.000 0.256 12 V C 1.956 178.018 176.094 -0.053 0.000 1.080 12 V CA 1.320 63.533 62.300 -0.144 0.000 1.102 12 V CB -0.582 31.169 31.823 -0.120 0.000 0.705 12 V HN 0.446 nan 8.190 nan 0.000 0.475 13 E N 1.190 121.370 120.200 -0.033 0.000 2.107 13 E HA -0.001 4.349 4.350 0.001 0.000 0.191 13 E C 2.381 179.015 176.600 0.056 0.000 0.982 13 E CA 1.190 57.608 56.400 0.031 0.000 0.809 13 E CB -0.239 29.478 29.700 0.028 0.000 0.756 13 E HN 0.725 nan 8.360 nan 0.000 0.459 14 A N 1.145 123.960 122.820 -0.008 0.000 1.897 14 A HA -0.097 4.223 4.320 0.001 0.000 0.215 14 A C 2.135 179.654 177.584 -0.108 0.000 1.181 14 A CA 0.764 52.781 52.037 -0.034 0.000 0.620 14 A CB -0.544 18.431 19.000 -0.041 0.000 0.821 14 A HN 0.121 nan 8.150 nan 0.000 0.443 15 L N -1.720 119.347 121.223 -0.260 0.000 2.265 15 L HA -0.190 4.150 4.340 0.001 0.000 0.215 15 L C 2.445 179.068 176.870 -0.412 0.000 1.117 15 L CA 1.284 55.799 54.840 -0.541 0.000 0.782 15 L CB -0.477 40.849 42.059 -1.221 0.000 0.914 15 L HN 0.622 nan 8.230 nan 0.000 0.441 16 Y N 0.315 120.489 120.300 -0.210 0.000 2.184 16 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 16 Y C 2.194 178.104 175.900 0.017 0.000 1.129 16 Y CA 1.357 59.486 58.100 0.049 0.000 1.144 16 Y CB -0.073 38.439 38.460 0.087 0.000 0.995 16 Y HN -0.015 nan 8.280 nan 0.000 0.513 17 L N -1.251 119.921 121.223 -0.086 0.000 2.056 17 L HA -0.175 4.165 4.340 0.001 0.000 0.207 17 L C 2.267 179.052 176.870 -0.141 0.000 1.078 17 L CA 1.004 55.761 54.840 -0.138 0.000 0.749 17 L CB -0.720 41.327 42.059 -0.021 0.000 0.901 17 L HN 0.099 nan 8.230 nan 0.000 0.433 18 V N -1.048 118.799 119.914 -0.112 0.000 2.283 18 V HA -0.252 3.868 4.120 0.001 0.000 0.243 18 V C 2.479 178.526 176.094 -0.079 0.000 1.039 18 V CA 1.756 64.003 62.300 -0.089 0.000 1.016 18 V CB -0.397 31.375 31.823 -0.085 0.000 0.650 18 V HN 0.532 nan 8.190 nan 0.000 0.449 19 C N -0.091 119.165 119.300 -0.073 0.000 2.450 19 C HA 0.296 4.756 4.460 0.001 0.000 0.279 19 C C 2.247 177.221 174.990 -0.026 0.000 1.335 19 C CA 0.204 59.220 59.018 -0.003 0.000 1.749 19 C CB -1.337 26.471 27.740 0.113 0.000 1.963 19 C HN 0.848 nan 8.230 nan 0.000 0.501 20 G N 1.076 109.801 108.800 -0.125 0.000 2.646 20 G HA2 -0.344 3.617 3.960 0.001 0.000 0.324 20 G HA3 -0.344 3.617 3.960 0.001 0.000 0.324 20 G C 0.843 175.689 174.900 -0.089 0.000 1.195 20 G CA 0.912 45.902 45.100 -0.184 0.000 0.976 20 G HN 0.422 nan 8.290 nan 0.000 0.546 21 E N 1.017 121.193 120.200 -0.041 0.000 2.318 21 E HA 0.063 4.414 4.350 0.001 0.000 0.193 21 E C 2.735 179.350 176.600 0.026 0.000 0.998 21 E CA 0.490 56.888 56.400 -0.002 0.000 0.859 21 E CB -0.042 29.656 29.700 -0.003 0.000 0.812 21 E HN 0.618 nan 8.360 nan 0.000 0.492 22 R N 0.537 121.058 120.500 0.035 0.000 2.152 22 R HA -0.016 4.324 4.340 0.001 0.000 0.232 22 R C 1.186 177.548 176.300 0.102 0.000 1.117 22 R CA 0.767 56.904 56.100 0.062 0.000 0.981 22 R CB -0.237 30.099 30.300 0.059 0.000 0.870 22 R HN 0.146 nan 8.270 nan 0.000 0.451 23 G N 0.507 109.389 108.800 0.136 0.000 2.855 23 G HA2 -0.223 3.737 3.960 0.001 0.000 0.352 23 G HA3 -0.223 3.737 3.960 0.001 0.000 0.352 23 G C -0.399 174.702 174.900 0.334 0.000 1.415 23 G CA -0.132 45.077 45.100 0.182 0.000 0.871 23 G HN 0.345 nan 8.290 nan 0.000 0.543 24 F N -3.234 116.766 119.950 0.084 0.000 2.741 24 F HA 0.846 5.374 4.527 0.001 0.000 0.313 24 F C -1.318 174.568 175.800 0.143 0.000 1.153 24 F CA -2.366 55.725 58.000 0.153 0.000 0.931 24 F CB 0.952 40.030 39.000 0.130 0.000 1.335 24 F HN 0.576 nan 8.300 nan 0.000 0.460 25 F N 1.700 121.783 119.950 0.221 0.000 2.507 25 F HA 0.506 5.033 4.527 -0.000 0.000 0.325 25 F C -1.115 174.864 175.800 0.298 0.000 1.116 25 F CA -0.945 57.131 58.000 0.126 0.000 0.930 25 F CB 1.803 40.849 39.000 0.077 0.000 1.146 25 F HN 0.596 nan 8.300 nan 0.000 0.447 26 Y N 2.702 123.155 120.300 0.254 0.000 2.341 26 Y HA 0.579 5.130 4.550 0.001 0.000 0.337 26 Y C -0.313 175.695 175.900 0.179 0.000 1.014 26 Y CA -0.927 57.318 58.100 0.242 0.000 1.111 26 Y CB 1.331 39.915 38.460 0.207 0.000 1.194 26 Y HN 0.601 nan 8.280 nan 0.000 0.462 27 T N 4.710 118.959 114.554 -0.508 0.000 2.937 27 T HA 0.525 4.876 4.350 0.001 0.000 0.297 27 T C -2.652 171.726 174.700 -0.537 0.000 0.991 27 T CA -1.493 60.368 62.100 -0.398 0.000 0.990 27 T CB 1.689 70.481 68.868 -0.126 0.000 0.991 27 T HN 0.559 nan 8.240 nan 0.000 0.440 28 P HA 0.303 nan 4.420 nan 0.000 0.325 28 P C 0.001 177.262 177.300 -0.065 0.000 1.658 28 P CA -0.618 62.368 63.100 -0.190 0.000 1.429 28 P CB 0.253 31.872 31.700 -0.136 0.000 1.663 29 K N -0.338 120.025 120.400 -0.062 0.000 2.156 29 K HA 0.533 4.854 4.320 0.001 0.000 0.242 29 K C -0.346 176.246 176.600 -0.013 0.000 1.033 29 K CA 0.021 56.293 56.287 -0.024 0.000 0.878 29 K CB -0.002 32.484 32.500 -0.022 0.000 1.057 29 K HN -0.185 nan 8.250 nan 0.000 0.505 30 T N 0.000 114.550 114.554 -0.006 0.000 3.816 30 T HA 0.000 4.350 4.350 0.001 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 30 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658