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 3ins_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 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 2 V N 0.325 120.368 119.914 0.215 0.000 3.019 2 V HA 0.632 4.808 4.120 0.094 0.000 0.317 2 V C -0.498 175.649 176.094 0.088 0.000 1.094 2 V CA -1.113 61.254 62.300 0.112 0.000 1.000 2 V CB 1.144 33.014 31.823 0.078 0.000 1.060 2 V HN 0.451 nan 8.190 nan 0.000 0.443 3 N N 2.512 121.250 118.700 0.063 0.000 2.503 3 N HA 0.326 5.098 4.740 0.052 0.000 0.267 3 N C -0.566 174.971 175.510 0.046 0.000 1.214 3 N CA -0.193 52.887 53.050 0.050 0.000 0.959 3 N CB 0.742 39.253 38.487 0.040 0.000 1.142 3 N HN 0.620 nan 8.380 nan 0.000 0.455 4 Q N 0.238 120.067 119.800 0.048 0.000 2.451 4 Q HA 0.240 4.611 4.340 0.051 0.000 0.281 4 Q C -1.013 175.057 176.000 0.116 0.000 1.099 4 Q CA -0.512 55.325 55.803 0.057 0.000 0.806 4 Q CB 2.563 31.311 28.738 0.018 0.000 1.419 4 Q HN 0.635 nan 8.270 nan 0.000 0.427 5 H N 1.759 120.820 119.070 -0.015 0.000 2.587 5 H HA 0.546 5.102 4.556 -0.000 0.000 0.325 5 H C -1.327 173.993 175.328 -0.013 0.000 1.012 5 H CA -0.437 55.606 56.048 -0.009 0.000 1.213 5 H CB 0.513 30.267 29.762 -0.013 0.000 1.431 5 H HN 0.379 nan 8.280 nan 0.000 0.492 6 L N 6.440 127.608 121.223 -0.092 0.000 2.372 6 L HA 0.311 4.570 4.340 -0.134 0.000 0.274 6 L C -0.846 175.981 176.870 -0.071 0.000 0.988 6 L CA -0.568 54.215 54.840 -0.094 0.000 0.833 6 L CB 0.547 42.603 42.059 -0.004 0.000 1.236 6 L HN 0.426 nan 8.230 nan 0.000 0.410 7 C N 2.106 121.361 119.300 -0.075 0.000 2.614 7 C HA 0.316 4.795 4.460 0.032 0.000 0.320 7 C C 1.727 176.767 174.990 0.082 0.000 1.200 7 C CA -0.702 58.316 59.018 -0.000 0.000 1.700 7 C CB 1.457 29.166 27.740 -0.052 0.000 2.275 7 C HN 0.550 nan 8.230 nan 0.000 0.492 8 G N 2.535 111.376 108.800 0.068 0.000 2.672 8 G HA2 -0.366 3.636 3.960 0.071 0.000 0.324 8 G HA3 -0.366 3.605 3.960 0.018 0.000 0.324 8 G C 1.371 176.246 174.900 -0.042 0.000 1.286 8 G CA 1.477 46.597 45.100 0.033 0.000 1.004 8 G HN 1.596 nan 8.290 nan 0.000 0.548 9 S N -0.694 114.916 115.700 -0.149 0.000 2.419 9 S HA -0.129 4.211 4.470 -0.217 0.000 0.233 9 S C 1.812 176.269 174.600 -0.239 0.000 1.016 9 S CA 1.937 59.990 58.200 -0.244 0.000 0.974 9 S CB -0.532 62.499 63.200 -0.281 0.000 0.786 9 S HN 0.724 nan 8.310 nan 0.000 0.492 10 H N 0.588 119.615 119.070 -0.073 0.000 2.456 10 H HA 0.072 4.587 4.556 -0.069 0.000 0.296 10 H C 2.076 177.361 175.328 -0.072 0.000 1.079 10 H CA 1.337 57.343 56.048 -0.071 0.000 1.322 10 H CB -0.314 29.404 29.762 -0.073 0.000 1.388 10 H HN 0.364 nan 8.280 nan 0.000 0.538 11 L N 1.922 123.168 121.223 0.039 0.000 2.072 11 L HA -0.107 4.237 4.340 0.008 0.000 0.205 11 L C 2.081 178.909 176.870 -0.071 0.000 1.079 11 L CA 1.168 56.015 54.840 0.013 0.000 0.752 11 L CB -0.730 41.383 42.059 0.089 0.000 0.906 11 L HN 0.150 nan 8.230 nan 0.000 0.436 12 V N -1.748 118.083 119.914 -0.138 0.000 2.427 12 V HA -0.180 3.800 4.120 -0.232 0.000 0.248 12 V C 1.981 177.997 176.094 -0.129 0.000 1.051 12 V CA 1.626 63.809 62.300 -0.195 0.000 1.048 12 V CB -0.684 30.985 31.823 -0.257 0.000 0.666 12 V HN 0.262 nan 8.190 nan 0.000 0.456 13 E N 1.497 121.649 120.200 -0.081 0.000 2.051 13 E HA -0.207 4.157 4.350 0.022 0.000 0.192 13 E C 2.233 178.826 176.600 -0.010 0.000 0.991 13 E CA 1.710 58.101 56.400 -0.014 0.000 0.799 13 E CB -0.400 29.293 29.700 -0.012 0.000 0.748 13 E HN 0.645 nan 8.360 nan 0.000 0.449 14 A N 1.639 124.423 122.820 -0.061 0.000 1.865 14 A HA -0.190 4.080 4.320 -0.083 0.000 0.217 14 A C 2.385 179.861 177.584 -0.180 0.000 1.191 14 A CA 1.326 53.305 52.037 -0.097 0.000 0.623 14 A CB -0.901 18.049 19.000 -0.084 0.000 0.826 14 A HN 0.164 nan 8.150 nan 0.000 0.444 15 L N -2.156 118.883 121.223 -0.307 0.000 2.042 15 L HA -0.313 3.783 4.340 -0.407 0.000 0.210 15 L C 2.352 178.875 176.870 -0.579 0.000 1.076 15 L CA 0.770 55.257 54.840 -0.589 0.000 0.749 15 L CB -0.677 40.746 42.059 -1.060 0.000 0.893 15 L HN 0.339 nan 8.230 nan 0.000 0.432 16 Y N 1.008 121.013 120.300 -0.493 0.000 2.165 16 Y HA -0.363 4.276 4.550 0.148 0.000 0.286 16 Y C 2.273 178.140 175.900 -0.055 0.000 1.155 16 Y CA 1.023 59.069 58.100 -0.090 0.000 1.164 16 Y CB -0.142 38.334 38.460 0.026 0.000 0.978 16 Y HN -0.079 nan 8.280 nan 0.000 0.513 17 L N -1.298 119.826 121.223 -0.164 0.000 2.027 17 L HA -0.233 3.963 4.340 -0.239 0.000 0.206 17 L C 2.399 179.142 176.870 -0.211 0.000 1.074 17 L CA 0.601 55.327 54.840 -0.191 0.000 0.745 17 L CB -0.362 41.640 42.059 -0.094 0.000 0.898 17 L HN -0.173 nan 8.230 nan 0.000 0.433 18 V N -0.047 119.753 119.914 -0.189 0.000 2.307 18 V HA -0.237 3.793 4.120 -0.150 0.000 0.245 18 V C 2.290 178.316 176.094 -0.115 0.000 1.045 18 V CA 1.045 63.255 62.300 -0.150 0.000 1.024 18 V CB -0.312 31.427 31.823 -0.139 0.000 0.651 18 V HN 0.089 nan 8.190 nan 0.000 0.449 19 C N 0.094 119.326 119.300 -0.114 0.000 2.527 19 C HA 0.015 4.477 4.460 0.003 0.000 0.280 19 C C 1.777 176.733 174.990 -0.058 0.000 1.353 19 C CA -0.623 58.384 59.018 -0.019 0.000 1.749 19 C CB -0.621 27.189 27.740 0.117 0.000 2.088 19 C HN 0.544 nan 8.230 nan 0.000 0.508 20 G N 1.162 109.840 108.800 -0.203 0.000 2.614 20 G HA2 -0.331 3.315 3.960 -0.524 0.000 0.303 20 G HA3 -0.331 3.518 3.960 -0.186 0.000 0.303 20 G C 0.928 175.770 174.900 -0.096 0.000 1.270 20 G CA -0.289 44.653 45.100 -0.264 0.000 0.988 20 G HN 0.224 nan 8.290 nan 0.000 0.551 21 E N 1.295 121.462 120.200 -0.055 0.000 2.401 21 E HA -0.064 4.292 4.350 0.011 0.000 0.199 21 E C 2.610 179.221 176.600 0.019 0.000 1.023 21 E CA -0.021 56.377 56.400 -0.002 0.000 0.859 21 E CB -0.009 29.690 29.700 -0.002 0.000 0.780 21 E HN 0.166 nan 8.360 nan 0.000 0.523 22 R N -0.262 120.254 120.500 0.027 0.000 2.115 22 R HA -0.020 4.345 4.340 0.042 0.000 0.226 22 R C 0.742 177.087 176.300 0.076 0.000 1.100 22 R CA -0.310 55.821 56.100 0.052 0.000 0.980 22 R CB 0.301 30.639 30.300 0.062 0.000 0.875 22 R HN 0.066 nan 8.270 nan 0.000 0.445 23 G N 0.481 109.343 108.800 0.103 0.000 2.781 23 G HA2 -0.165 3.846 3.960 0.084 0.000 0.683 23 G HA3 -0.165 3.780 3.960 -0.025 0.000 0.683 23 G C -1.738 173.305 174.900 0.239 0.000 1.390 23 G CA -0.706 44.440 45.100 0.077 0.000 0.850 23 G HN -0.291 nan 8.290 nan 0.000 0.557 24 F N -2.156 117.821 119.950 0.045 0.000 2.715 24 F HA 0.411 5.050 4.527 0.186 0.000 0.318 24 F C -1.842 173.999 175.800 0.068 0.000 1.141 24 F CA -1.798 56.272 58.000 0.116 0.000 0.950 24 F CB 0.999 40.066 39.000 0.111 0.000 1.374 24 F HN -0.423 nan 8.300 nan 0.000 0.477 25 F N 1.504 121.631 119.950 0.295 0.000 2.507 25 F HA 0.440 5.019 4.527 0.087 0.000 0.325 25 F C -1.191 174.839 175.800 0.384 0.000 1.116 25 F CA -0.953 57.163 58.000 0.193 0.000 0.930 25 F CB 1.847 40.908 39.000 0.102 0.000 1.146 25 F HN 0.589 nan 8.300 nan 0.000 0.447 26 Y N 4.981 125.490 120.300 0.348 0.000 2.356 26 Y HA 0.521 5.253 4.550 0.303 0.000 0.334 26 Y C -0.806 175.219 175.900 0.209 0.000 0.958 26 Y CA -0.701 57.577 58.100 0.297 0.000 1.196 26 Y CB 0.700 39.342 38.460 0.303 0.000 1.137 26 Y HN 0.459 nan 8.280 nan 0.000 0.485 27 T N 8.837 123.233 114.554 -0.262 0.000 3.141 27 T HA 0.239 4.498 4.350 -0.150 0.000 0.377 27 T C -2.521 171.997 174.700 -0.304 0.000 1.258 27 T CA -1.171 60.808 62.100 -0.202 0.000 1.263 27 T CB 0.667 69.517 68.868 -0.029 0.000 1.066 27 T HN 0.392 nan 8.240 nan 0.000 0.546 28 P HA 0.231 4.510 4.420 -0.236 0.000 0.274 28 P C -0.500 176.728 177.300 -0.119 0.000 1.256 28 P CA -0.556 62.382 63.100 -0.270 0.000 0.795 28 P CB 0.813 32.368 31.700 -0.241 0.000 1.038 29 K N 0.437 120.795 120.400 -0.069 0.000 2.218 29 K HA 0.150 4.449 4.320 -0.036 0.000 0.276 29 K C 0.297 176.885 176.600 -0.020 0.000 1.022 29 K CA -0.388 55.878 56.287 -0.035 0.000 0.946 29 K CB 0.523 33.011 32.500 -0.021 0.000 1.000 29 K HN 0.076 nan 8.250 nan 0.000 0.468 30 A N 0.000 122.813 122.820 -0.012 0.000 2.254 30 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 30 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 30 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486