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 2omi_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.845 175.800 0.075 0.000 0.967 1 F CA 0.000 58.027 58.000 0.044 0.000 1.383 1 F CB 0.000 39.020 39.000 0.034 0.000 1.145 2 V N 1.505 121.592 119.914 0.288 0.000 2.379 2 V HA -0.234 3.886 4.120 0.001 0.000 0.245 2 V C 2.201 178.416 176.094 0.202 0.000 1.044 2 V CA 2.207 64.632 62.300 0.208 0.000 1.036 2 V CB -0.762 31.143 31.823 0.136 0.000 0.664 2 V HN 0.868 nan 8.190 nan 0.000 0.453 3 N N 1.252 120.053 118.700 0.169 0.000 2.091 3 N HA -0.336 4.404 4.740 0.001 0.000 0.193 3 N C 1.836 177.425 175.510 0.133 0.000 1.021 3 N CA 2.486 55.612 53.050 0.128 0.000 0.862 3 N CB -0.719 37.827 38.487 0.097 0.000 1.018 3 N HN 0.657 nan 8.380 nan 0.000 0.429 4 Q N -0.851 119.048 119.800 0.164 0.000 2.123 4 Q HA -0.169 4.171 4.340 0.001 0.000 0.199 4 Q C 2.090 178.175 176.000 0.141 0.000 0.966 4 Q CA 1.149 57.036 55.803 0.141 0.000 0.845 4 Q CB -0.200 28.622 28.738 0.139 0.000 0.907 4 Q HN 0.673 nan 8.270 nan 0.000 0.439 5 H N 0.192 119.313 119.070 0.086 0.000 2.319 5 H HA -0.119 4.439 4.556 0.002 0.000 0.299 5 H C 1.769 177.133 175.328 0.061 0.000 1.092 5 H CA 2.139 58.228 56.048 0.069 0.000 1.302 5 H CB -0.127 29.672 29.762 0.062 0.000 1.373 5 H HN 0.233 nan 8.280 nan 0.000 0.497 6 L N -0.938 120.325 121.223 0.066 0.000 2.093 6 L HA -0.176 4.164 4.340 0.001 0.000 0.208 6 L C 2.971 179.903 176.870 0.104 0.000 1.085 6 L CA 0.962 55.837 54.840 0.058 0.000 0.755 6 L CB -0.840 41.296 42.059 0.130 0.000 0.904 6 L HN 0.488 nan 8.230 nan 0.000 0.435 7 C N 1.041 120.387 119.300 0.078 0.000 2.376 7 C HA -0.196 4.264 4.460 0.001 0.000 0.275 7 C C 2.931 177.941 174.990 0.033 0.000 1.200 7 C CA 1.379 60.436 59.018 0.064 0.000 1.756 7 C CB -1.247 26.524 27.740 0.052 0.000 2.050 7 C HN 0.653 nan 8.230 nan 0.000 0.460 8 G N -0.863 107.927 108.800 -0.017 0.000 2.432 8 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 8 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 8 G C 1.903 176.653 174.900 -0.251 0.000 1.135 8 G CA 1.334 46.373 45.100 -0.100 0.000 0.767 8 G HN 0.682 nan 8.290 nan 0.000 0.550 9 S N -0.228 115.328 115.700 -0.241 0.000 2.370 9 S HA -0.167 4.304 4.470 0.001 0.000 0.226 9 S C 2.120 176.547 174.600 -0.288 0.000 1.033 9 S CA 1.522 59.540 58.200 -0.303 0.000 1.011 9 S CB -0.490 62.521 63.200 -0.316 0.000 0.852 9 S HN 0.596 nan 8.310 nan 0.000 0.457 10 H N 0.328 119.308 119.070 -0.150 0.000 2.448 10 H HA 0.175 4.729 4.556 -0.004 0.000 0.292 10 H C 2.193 177.441 175.328 -0.135 0.000 1.035 10 H CA 1.077 57.055 56.048 -0.116 0.000 1.349 10 H CB -0.157 29.558 29.762 -0.079 0.000 1.425 10 H HN 0.359 nan 8.280 nan 0.000 0.539 11 L N 0.167 121.364 121.223 -0.042 0.000 1.994 11 L HA -0.176 4.165 4.340 0.001 0.000 0.208 11 L C 2.644 179.368 176.870 -0.244 0.000 1.071 11 L CA 0.817 55.589 54.840 -0.113 0.000 0.745 11 L CB -0.371 41.645 42.059 -0.072 0.000 0.892 11 L HN 0.052 nan 8.230 nan 0.000 0.431 12 V N 0.066 119.779 119.914 -0.336 0.000 2.282 12 V HA -0.368 3.752 4.120 0.001 0.000 0.249 12 V C 2.507 178.425 176.094 -0.293 0.000 1.057 12 V CA 2.244 64.306 62.300 -0.396 0.000 1.032 12 V CB -0.490 31.113 31.823 -0.366 0.000 0.645 12 V HN 0.552 nan 8.190 nan 0.000 0.447 13 E N -0.005 120.084 120.200 -0.186 0.000 2.058 13 E HA -0.258 4.093 4.350 0.001 0.000 0.194 13 E C 2.212 178.779 176.600 -0.056 0.000 0.997 13 E CA 1.584 57.929 56.400 -0.092 0.000 0.801 13 E CB -0.259 29.378 29.700 -0.106 0.000 0.746 13 E HN 0.577 nan 8.360 nan 0.000 0.450 14 A N 0.942 123.701 122.820 -0.102 0.000 1.898 14 A HA -0.121 4.199 4.320 0.001 0.000 0.216 14 A C 2.231 179.713 177.584 -0.170 0.000 1.181 14 A CA 1.090 53.071 52.037 -0.095 0.000 0.620 14 A CB -0.608 18.345 19.000 -0.077 0.000 0.819 14 A HN 0.325 nan 8.150 nan 0.000 0.442 15 L N -2.094 118.930 121.223 -0.332 0.000 2.093 15 L HA -0.181 4.159 4.340 0.001 0.000 0.208 15 L C 2.559 179.147 176.870 -0.470 0.000 1.085 15 L CA 1.620 56.144 54.840 -0.526 0.000 0.755 15 L CB -0.603 40.846 42.059 -1.016 0.000 0.904 15 L HN 0.607 nan 8.230 nan 0.000 0.435 16 Y N 0.833 120.853 120.300 -0.468 0.000 2.128 16 Y HA -0.275 4.272 4.550 -0.004 0.000 0.284 16 Y C 2.319 178.198 175.900 -0.035 0.000 1.154 16 Y CA 1.642 59.691 58.100 -0.085 0.000 1.149 16 Y CB -0.189 38.281 38.460 0.017 0.000 0.976 16 Y HN 0.001 nan 8.280 nan 0.000 0.505 17 L N -0.516 120.654 121.223 -0.087 0.000 2.056 17 L HA -0.164 4.176 4.340 0.001 0.000 0.207 17 L C 2.610 179.400 176.870 -0.132 0.000 1.078 17 L CA 1.419 56.190 54.840 -0.116 0.000 0.749 17 L CB -0.889 41.159 42.059 -0.019 0.000 0.901 17 L HN 0.377 nan 8.230 nan 0.000 0.433 18 V N -3.739 116.104 119.914 -0.119 0.000 2.649 18 V HA -0.148 3.973 4.120 0.001 0.000 0.248 18 V C 2.183 178.226 176.094 -0.086 0.000 1.054 18 V CA 1.212 63.458 62.300 -0.091 0.000 1.073 18 V CB -0.255 31.523 31.823 -0.076 0.000 0.699 18 V HN 0.458 nan 8.190 nan 0.000 0.463 19 C N 0.999 120.242 119.300 -0.096 0.000 2.467 19 C HA 0.515 4.975 4.460 0.001 0.000 0.279 19 C C 2.080 177.042 174.990 -0.048 0.000 1.347 19 C CA 0.631 59.631 59.018 -0.030 0.000 1.748 19 C CB -1.283 26.497 27.740 0.067 0.000 1.977 19 C HN 1.141 nan 8.230 nan 0.000 0.501 20 G N 0.608 109.325 108.800 -0.139 0.000 2.509 20 G HA2 -0.250 3.711 3.960 0.001 0.000 0.259 20 G HA3 -0.250 3.711 3.960 0.001 0.000 0.259 20 G C 0.663 175.500 174.900 -0.106 0.000 1.169 20 G CA 0.435 45.443 45.100 -0.153 0.000 0.953 20 G HN 0.317 nan 8.290 nan 0.000 0.563 21 E N 1.044 121.210 120.200 -0.056 0.000 2.150 21 E HA -0.112 4.238 4.350 0.001 0.000 0.193 21 E C 2.758 179.361 176.600 0.004 0.000 0.985 21 E CA 1.422 57.809 56.400 -0.023 0.000 0.814 21 E CB -0.145 29.548 29.700 -0.012 0.000 0.752 21 E HN 0.613 nan 8.360 nan 0.000 0.466 22 R N 0.356 120.864 120.500 0.014 0.000 2.091 22 R HA -0.016 4.324 4.340 0.001 0.000 0.238 22 R C 1.489 177.831 176.300 0.070 0.000 1.136 22 R CA 0.881 57.006 56.100 0.042 0.000 0.959 22 R CB -0.458 29.873 30.300 0.051 0.000 0.856 22 R HN 0.163 nan 8.270 nan 0.000 0.437 23 G N 0.474 109.334 108.800 0.100 0.000 2.610 23 G HA2 -0.080 3.881 3.960 0.001 0.000 0.304 23 G HA3 -0.080 3.881 3.960 0.001 0.000 0.304 23 G C -0.592 174.467 174.900 0.266 0.000 1.309 23 G CA -0.351 44.836 45.100 0.145 0.000 0.906 23 G HN 0.397 nan 8.290 nan 0.000 0.521 24 F N -2.111 117.891 119.950 0.086 0.000 2.713 24 F HA 0.819 5.348 4.527 0.004 0.000 0.311 24 F C -0.681 175.214 175.800 0.158 0.000 1.141 24 F CA -2.067 55.977 58.000 0.074 0.000 0.939 24 F CB 0.890 39.861 39.000 -0.049 0.000 1.325 24 F HN 1.126 nan 8.300 nan 0.000 0.453 25 F N 1.110 121.181 119.950 0.203 0.000 2.436 25 F HA 0.713 5.242 4.527 0.004 0.000 0.340 25 F C -1.654 174.335 175.800 0.314 0.000 1.113 25 F CA -1.767 56.296 58.000 0.106 0.000 1.022 25 F CB 1.122 40.160 39.000 0.062 0.000 1.128 25 F HN 0.659 nan 8.300 nan 0.000 0.466 26 Y N 2.970 123.380 120.300 0.183 0.000 2.338 26 Y HA 0.591 5.143 4.550 0.002 0.000 0.328 26 Y C -0.926 175.073 175.900 0.166 0.000 0.965 26 Y CA -0.807 57.396 58.100 0.173 0.000 1.208 26 Y CB 1.667 40.292 38.460 0.274 0.000 1.132 26 Y HN 0.856 nan 8.280 nan 0.000 0.469 27 T N 5.831 120.100 114.554 -0.474 0.000 3.089 27 T HA 0.442 4.793 4.350 0.001 0.000 0.340 27 T C -2.355 172.129 174.700 -0.361 0.000 1.008 27 T CA -1.240 60.703 62.100 -0.262 0.000 1.096 27 T CB 0.715 69.591 68.868 0.013 0.000 1.024 27 T HN 0.502 nan 8.240 nan 0.000 0.477 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.968 63.100 -0.221 0.000 0.800 28 P CB 0.000 31.660 31.700 -0.066 0.000 0.726