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 2om1_1_T 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 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.014 58.000 0.024 0.000 1.383 1 F CB 0.000 39.013 39.000 0.022 0.000 1.145 2 V N 2.694 122.093 119.914 -0.858 0.000 2.588 2 V HA 0.148 4.267 4.120 -0.000 0.000 0.329 2 V C 1.242 177.075 176.094 -0.435 0.000 1.688 2 V CA 0.269 62.233 62.300 -0.560 0.000 1.686 2 V CB -1.323 30.233 31.823 -0.445 0.000 1.383 2 V HN 0.748 nan 8.190 nan 0.000 0.492 3 N N 1.844 120.468 118.700 -0.127 0.000 2.018 3 N HA -0.242 4.498 4.740 -0.000 0.000 0.196 3 N C 1.754 177.298 175.510 0.056 0.000 1.043 3 N CA 2.386 55.492 53.050 0.092 0.000 0.856 3 N CB -0.087 38.499 38.487 0.164 0.000 1.042 3 N HN 0.702 nan 8.380 nan 0.000 0.423 4 Q N -0.381 119.449 119.800 0.049 0.000 2.124 4 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 4 Q C 1.983 178.032 176.000 0.081 0.000 0.977 4 Q CA 1.212 57.055 55.803 0.066 0.000 0.850 4 Q CB -0.218 28.558 28.738 0.065 0.000 0.901 4 Q HN 0.514 nan 8.270 nan 0.000 0.429 5 H N 0.770 119.822 119.070 -0.030 0.000 2.353 5 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 5 H C 1.761 177.080 175.328 -0.015 0.000 1.090 5 H CA 1.533 57.563 56.048 -0.030 0.000 1.327 5 H CB -0.105 29.611 29.762 -0.076 0.000 1.383 5 H HN 0.114 nan 8.280 nan 0.000 0.508 6 L N -1.079 120.090 121.223 -0.090 0.000 2.109 6 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 6 L C 2.953 179.865 176.870 0.069 0.000 1.086 6 L CA 0.928 55.736 54.840 -0.054 0.000 0.760 6 L CB -0.730 41.372 42.059 0.072 0.000 0.910 6 L HN 0.459 nan 8.230 nan 0.000 0.437 7 C N 0.934 120.276 119.300 0.070 0.000 2.398 7 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 7 C C 2.908 177.927 174.990 0.049 0.000 1.222 7 C CA 1.227 60.294 59.018 0.082 0.000 1.746 7 C CB -1.245 26.532 27.740 0.060 0.000 2.039 7 C HN 0.645 nan 8.230 nan 0.000 0.470 8 G N -0.810 107.987 108.800 -0.004 0.000 2.422 8 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 8 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 8 G C 1.926 176.692 174.900 -0.223 0.000 1.146 8 G CA 1.252 46.312 45.100 -0.066 0.000 0.769 8 G HN 0.631 nan 8.290 nan 0.000 0.547 9 S N -0.319 115.241 115.700 -0.234 0.000 2.368 9 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 9 S C 2.148 176.566 174.600 -0.305 0.000 1.030 9 S CA 1.427 59.444 58.200 -0.306 0.000 0.999 9 S CB -0.448 62.535 63.200 -0.363 0.000 0.844 9 S HN 0.603 nan 8.310 nan 0.000 0.459 10 H N 0.476 119.465 119.070 -0.135 0.000 2.403 10 H HA 0.111 4.667 4.556 -0.000 0.000 0.298 10 H C 2.234 177.490 175.328 -0.119 0.000 1.059 10 H CA 1.210 57.197 56.048 -0.101 0.000 1.363 10 H CB -0.300 29.424 29.762 -0.063 0.000 1.410 10 H HN 0.353 nan 8.280 nan 0.000 0.528 11 L N 1.005 122.214 121.223 -0.023 0.000 2.042 11 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 11 L C 2.803 179.542 176.870 -0.218 0.000 1.076 11 L CA 1.328 56.115 54.840 -0.090 0.000 0.749 11 L CB -0.330 41.697 42.059 -0.053 0.000 0.893 11 L HN 0.176 nan 8.230 nan 0.000 0.432 12 V N -3.735 115.993 119.914 -0.309 0.000 2.515 12 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 12 V C 2.241 178.198 176.094 -0.229 0.000 1.058 12 V CA 1.290 63.377 62.300 -0.356 0.000 1.064 12 V CB -0.543 31.107 31.823 -0.289 0.000 0.675 12 V HN 0.362 nan 8.190 nan 0.000 0.461 13 E N 1.345 121.459 120.200 -0.144 0.000 2.107 13 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 13 E C 2.409 179.006 176.600 -0.006 0.000 0.982 13 E CA 1.595 57.969 56.400 -0.043 0.000 0.809 13 E CB -0.508 29.154 29.700 -0.063 0.000 0.756 13 E HN 0.707 nan 8.360 nan 0.000 0.459 14 A N 1.316 124.097 122.820 -0.066 0.000 1.898 14 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 14 A C 2.394 179.898 177.584 -0.134 0.000 1.181 14 A CA 0.926 52.925 52.037 -0.064 0.000 0.620 14 A CB -0.725 18.245 19.000 -0.051 0.000 0.819 14 A HN 0.163 nan 8.150 nan 0.000 0.442 15 L N -1.966 119.077 121.223 -0.302 0.000 2.012 15 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 15 L C 2.599 179.239 176.870 -0.383 0.000 1.073 15 L CA 2.055 56.578 54.840 -0.529 0.000 0.748 15 L CB -0.770 40.555 42.059 -1.223 0.000 0.891 15 L HN 0.595 nan 8.230 nan 0.000 0.431 16 Y N 0.783 120.867 120.300 -0.360 0.000 2.114 16 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 16 Y C 2.343 178.270 175.900 0.045 0.000 1.165 16 Y CA 1.770 59.913 58.100 0.072 0.000 1.148 16 Y CB -0.290 38.247 38.460 0.128 0.000 0.972 16 Y HN 0.006 nan 8.280 nan 0.000 0.504 17 L N -1.535 119.653 121.223 -0.058 0.000 2.056 17 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 17 L C 2.364 179.165 176.870 -0.116 0.000 1.078 17 L CA 1.011 55.780 54.840 -0.117 0.000 0.749 17 L CB -0.741 41.316 42.059 -0.002 0.000 0.901 17 L HN 0.100 nan 8.230 nan 0.000 0.433 18 V N -0.953 118.911 119.914 -0.083 0.000 2.358 18 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 18 V C 2.435 178.501 176.094 -0.047 0.000 1.047 18 V CA 1.699 63.964 62.300 -0.059 0.000 1.035 18 V CB -0.233 31.558 31.823 -0.053 0.000 0.658 18 V HN 0.557 nan 8.190 nan 0.000 0.452 19 C N -0.443 118.837 119.300 -0.033 0.000 2.464 19 C HA 0.363 4.822 4.460 -0.000 0.000 0.278 19 C C 2.048 177.035 174.990 -0.006 0.000 1.375 19 C CA 0.074 59.112 59.018 0.032 0.000 1.761 19 C CB -1.315 26.527 27.740 0.169 0.000 1.944 19 C HN 0.811 nan 8.230 nan 0.000 0.509 20 G N 1.119 109.860 108.800 -0.098 0.000 2.611 20 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.301 20 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.301 20 G C 0.658 175.512 174.900 -0.077 0.000 1.233 20 G CA 0.798 45.814 45.100 -0.141 0.000 0.993 20 G HN 0.496 nan 8.290 nan 0.000 0.553 21 E N 0.754 120.929 120.200 -0.042 0.000 2.338 21 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 21 E C 2.721 179.326 176.600 0.009 0.000 1.007 21 E CA 0.793 57.186 56.400 -0.013 0.000 0.849 21 E CB -0.068 29.626 29.700 -0.010 0.000 0.774 21 E HN 0.498 nan 8.360 nan 0.000 0.506 22 R N 0.407 120.920 120.500 0.021 0.000 2.115 22 R HA -0.020 4.319 4.340 -0.000 0.000 0.230 22 R C 1.329 177.666 176.300 0.061 0.000 1.111 22 R CA 0.519 56.644 56.100 0.041 0.000 0.976 22 R CB -0.365 29.967 30.300 0.054 0.000 0.870 22 R HN 0.165 nan 8.270 nan 0.000 0.445 23 G N 0.783 109.639 108.800 0.093 0.000 2.692 23 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 23 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 23 G C -0.200 174.848 174.900 0.247 0.000 1.340 23 G CA 0.171 45.343 45.100 0.120 0.000 0.896 23 G HN 0.411 nan 8.290 nan 0.000 0.570 24 F N -3.927 116.100 119.950 0.129 0.000 2.773 24 F HA 0.747 5.274 4.527 0.000 0.000 0.314 24 F C -1.370 174.596 175.800 0.277 0.000 1.160 24 F CA -1.789 56.315 58.000 0.175 0.000 0.920 24 F CB 1.239 40.331 39.000 0.154 0.000 1.323 24 F HN 0.942 nan 8.300 nan 0.000 0.457 25 F N 3.093 123.218 119.950 0.293 0.000 2.460 25 F HA 0.533 5.060 4.527 -0.001 0.000 0.341 25 F C -1.789 174.222 175.800 0.352 0.000 1.130 25 F CA -1.966 56.142 58.000 0.181 0.000 0.962 25 F CB 1.155 40.219 39.000 0.106 0.000 1.171 25 F HN 0.574 nan 8.300 nan 0.000 0.436 26 Y N 5.535 125.866 120.300 0.050 0.000 2.369 26 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 26 Y C -0.429 175.287 175.900 -0.308 0.000 0.961 26 Y CA -0.730 57.361 58.100 -0.015 0.000 1.186 26 Y CB 1.006 39.585 38.460 0.199 0.000 1.139 26 Y HN 0.635 nan 8.280 nan 0.000 0.494 27 T N 5.876 119.890 114.554 -0.901 0.000 3.068 27 T HA 0.308 4.657 4.350 -0.000 0.000 0.364 27 T C -2.323 171.965 174.700 -0.687 0.000 1.161 27 T CA -1.770 59.854 62.100 -0.794 0.000 1.155 27 T CB 1.379 69.782 68.868 -0.775 0.000 1.060 27 T HN 0.488 nan 8.240 nan 0.000 0.513 28 P HA 0.018 nan 4.420 nan 0.000 0.225 28 P C 1.254 178.418 177.300 -0.226 0.000 1.156 28 P CA 0.552 63.370 63.100 -0.470 0.000 0.787 28 P CB 0.411 31.914 31.700 -0.328 0.000 0.802 29 K N 0.042 120.323 120.400 -0.198 0.000 1.973 29 K HA 0.013 4.333 4.320 -0.000 0.000 0.210 29 K C 1.269 177.806 176.600 -0.105 0.000 1.045 29 K CA 1.054 57.272 56.287 -0.116 0.000 0.937 29 K CB -1.360 31.085 32.500 -0.091 0.000 0.721 29 K HN 0.183 nan 8.250 nan 0.000 0.438 30 T N 0.000 114.480 114.554 -0.124 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 30 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658