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_j DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.824 175.800 0.039 0.000 0.967 1 F CA 0.000 58.018 58.000 0.030 0.000 1.383 1 F CB 0.000 39.013 39.000 0.021 0.000 1.145 2 V N 0.055 120.150 119.914 0.300 0.000 3.350 2 V HA 0.151 4.262 4.120 -0.015 0.000 0.354 2 V C 1.558 177.771 176.094 0.199 0.000 1.257 2 V CA 0.669 63.089 62.300 0.200 0.000 1.323 2 V CB -1.429 30.497 31.823 0.172 0.000 1.201 2 V HN 0.371 nan 8.190 nan 0.000 0.447 3 N N 0.882 119.683 118.700 0.168 0.000 2.223 3 N HA -0.252 4.479 4.740 -0.015 0.000 0.185 3 N C 1.592 177.167 175.510 0.108 0.000 1.016 3 N CA 1.753 54.871 53.050 0.114 0.000 0.863 3 N CB -0.445 38.079 38.487 0.062 0.000 0.983 3 N HN 0.568 nan 8.380 nan 0.000 0.429 4 Q N -0.238 119.635 119.800 0.122 0.000 2.045 4 Q HA -0.266 4.065 4.340 -0.015 0.000 0.206 4 Q C 2.026 178.120 176.000 0.157 0.000 0.991 4 Q CA 2.063 57.942 55.803 0.126 0.000 0.851 4 Q CB -0.440 28.373 28.738 0.125 0.000 0.911 4 Q HN 0.724 nan 8.270 nan 0.000 0.418 5 H N -0.594 118.530 119.070 0.091 0.000 2.387 5 H HA -0.088 4.459 4.556 -0.016 0.000 0.299 5 H C 1.595 176.977 175.328 0.090 0.000 1.099 5 H CA 1.869 57.971 56.048 0.090 0.000 1.315 5 H CB -0.089 29.717 29.762 0.074 0.000 1.380 5 H HN 0.266 nan 8.280 nan 0.000 0.513 6 L N -1.127 120.128 121.223 0.053 0.000 2.109 6 L HA -0.151 4.180 4.340 -0.015 0.000 0.207 6 L C 2.946 179.885 176.870 0.115 0.000 1.086 6 L CA 0.954 55.817 54.840 0.039 0.000 0.760 6 L CB -0.734 41.396 42.059 0.118 0.000 0.910 6 L HN 0.452 nan 8.230 nan 0.000 0.437 7 C N 0.840 120.198 119.300 0.097 0.000 2.413 7 C HA -0.132 4.319 4.460 -0.015 0.000 0.276 7 C C 2.926 177.971 174.990 0.091 0.000 1.248 7 C CA 1.110 60.188 59.018 0.100 0.000 1.742 7 C CB -1.270 26.508 27.740 0.063 0.000 2.017 7 C HN 0.650 nan 8.230 nan 0.000 0.481 8 G N -0.707 108.119 108.800 0.043 0.000 2.442 8 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.219 8 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.219 8 G C 1.914 176.708 174.900 -0.176 0.000 1.141 8 G CA 1.258 46.362 45.100 0.006 0.000 0.763 8 G HN 0.620 nan 8.290 nan 0.000 0.554 9 S N -0.181 115.404 115.700 -0.193 0.000 2.359 9 S HA -0.176 4.285 4.470 -0.015 0.000 0.224 9 S C 2.165 176.594 174.600 -0.285 0.000 1.035 9 S CA 1.572 59.609 58.200 -0.273 0.000 1.018 9 S CB -0.493 62.529 63.200 -0.298 0.000 0.876 9 S HN 0.614 nan 8.310 nan 0.000 0.448 10 H N 0.669 119.668 119.070 -0.119 0.000 2.395 10 H HA 0.061 4.613 4.556 -0.006 0.000 0.299 10 H C 2.270 177.538 175.328 -0.101 0.000 1.070 10 H CA 1.408 57.403 56.048 -0.089 0.000 1.356 10 H CB -0.380 29.347 29.762 -0.058 0.000 1.401 10 H HN 0.363 nan 8.280 nan 0.000 0.524 11 L N 0.935 122.166 121.223 0.013 0.000 2.043 11 L HA -0.188 4.143 4.340 -0.015 0.000 0.212 11 L C 2.853 179.619 176.870 -0.172 0.000 1.075 11 L CA 1.425 56.241 54.840 -0.040 0.000 0.752 11 L CB -0.440 41.646 42.059 0.044 0.000 0.891 11 L HN 0.190 nan 8.230 nan 0.000 0.432 12 V N -2.879 116.865 119.914 -0.283 0.000 2.548 12 V HA -0.213 3.898 4.120 -0.015 0.000 0.249 12 V C 2.247 178.210 176.094 -0.219 0.000 1.055 12 V CA 1.761 63.858 62.300 -0.339 0.000 1.065 12 V CB -0.693 30.955 31.823 -0.292 0.000 0.681 12 V HN 0.580 nan 8.190 nan 0.000 0.462 13 E N 1.590 121.701 120.200 -0.147 0.000 2.058 13 E HA -0.216 4.125 4.350 -0.015 0.000 0.194 13 E C 2.145 178.734 176.600 -0.018 0.000 0.997 13 E CA 1.782 58.143 56.400 -0.065 0.000 0.801 13 E CB -0.383 29.258 29.700 -0.098 0.000 0.746 13 E HN 0.674 nan 8.360 nan 0.000 0.450 14 A N 1.123 123.906 122.820 -0.062 0.000 1.898 14 A HA -0.080 4.231 4.320 -0.015 0.000 0.216 14 A C 2.264 179.775 177.584 -0.122 0.000 1.181 14 A CA 1.000 53.004 52.037 -0.055 0.000 0.620 14 A CB -0.601 18.376 19.000 -0.039 0.000 0.819 14 A HN 0.320 nan 8.150 nan 0.000 0.442 15 L N -2.034 119.026 121.223 -0.272 0.000 2.046 15 L HA -0.217 4.114 4.340 -0.015 0.000 0.208 15 L C 2.587 179.214 176.870 -0.404 0.000 1.077 15 L CA 1.898 56.438 54.840 -0.499 0.000 0.747 15 L CB -0.703 40.681 42.059 -1.126 0.000 0.896 15 L HN 0.590 nan 8.230 nan 0.000 0.432 16 Y N 0.497 120.569 120.300 -0.380 0.000 2.165 16 Y HA -0.320 4.220 4.550 -0.017 0.000 0.286 16 Y C 2.368 178.279 175.900 0.018 0.000 1.155 16 Y CA 1.817 59.932 58.100 0.026 0.000 1.164 16 Y CB -0.156 38.358 38.460 0.091 0.000 0.978 16 Y HN 0.062 nan 8.280 nan 0.000 0.513 17 L N -0.730 120.482 121.223 -0.018 0.000 2.027 17 L HA -0.102 4.229 4.340 -0.015 0.000 0.206 17 L C 2.445 179.252 176.870 -0.105 0.000 1.074 17 L CA 1.826 56.624 54.840 -0.070 0.000 0.745 17 L CB -1.093 40.972 42.059 0.009 0.000 0.898 17 L HN 0.219 nan 8.230 nan 0.000 0.433 18 V N -1.334 118.531 119.914 -0.082 0.000 2.591 18 V HA -0.230 3.881 4.120 -0.015 0.000 0.249 18 V C 2.297 178.359 176.094 -0.053 0.000 1.053 18 V CA 1.767 64.031 62.300 -0.060 0.000 1.068 18 V CB 0.041 31.836 31.823 -0.046 0.000 0.689 18 V HN 0.709 nan 8.190 nan 0.000 0.462 19 C N 0.374 119.644 119.300 -0.050 0.000 2.464 19 C HA 0.404 4.855 4.460 -0.015 0.000 0.278 19 C C 1.932 176.908 174.990 -0.024 0.000 1.375 19 C CA 0.169 59.194 59.018 0.011 0.000 1.761 19 C CB -1.462 26.363 27.740 0.141 0.000 1.944 19 C HN 0.861 nan 8.230 nan 0.000 0.509 20 G N 1.986 110.718 108.800 -0.114 0.000 2.596 20 G HA2 -0.369 3.582 3.960 -0.015 0.000 0.295 20 G HA3 -0.369 3.582 3.960 -0.015 0.000 0.295 20 G C 0.792 175.627 174.900 -0.109 0.000 1.240 20 G CA 0.732 45.741 45.100 -0.151 0.000 0.985 20 G HN 0.638 nan 8.290 nan 0.000 0.555 21 E N 0.770 120.928 120.200 -0.070 0.000 2.472 21 E HA 0.002 4.343 4.350 -0.015 0.000 0.200 21 E C 2.281 178.866 176.600 -0.026 0.000 1.046 21 E CA 0.949 57.322 56.400 -0.045 0.000 0.871 21 E CB -0.112 29.569 29.700 -0.033 0.000 0.806 21 E HN 0.617 nan 8.360 nan 0.000 0.533 22 R N 1.118 121.612 120.500 -0.010 0.000 2.115 22 R HA 0.019 4.350 4.340 -0.015 0.000 0.230 22 R C 1.311 177.615 176.300 0.007 0.000 1.111 22 R CA 0.687 56.792 56.100 0.009 0.000 0.976 22 R CB -0.523 29.797 30.300 0.034 0.000 0.870 22 R HN 0.301 nan 8.270 nan 0.000 0.445 23 G N 0.565 109.386 108.800 0.035 0.000 2.697 23 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.240 23 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.240 23 G C -0.250 174.748 174.900 0.164 0.000 1.346 23 G CA 0.094 45.215 45.100 0.034 0.000 0.887 23 G HN 0.383 nan 8.290 nan 0.000 0.569 24 F N -4.019 115.918 119.950 -0.022 0.000 2.741 24 F HA 0.786 5.306 4.527 -0.011 0.000 0.313 24 F C -1.240 174.558 175.800 -0.003 0.000 1.153 24 F CA -2.060 55.963 58.000 0.038 0.000 0.931 24 F CB 0.975 40.031 39.000 0.093 0.000 1.335 24 F HN 0.539 nan 8.300 nan 0.000 0.460 25 F N 2.116 122.230 119.950 0.274 0.000 2.426 25 F HA 0.444 4.961 4.527 -0.016 0.000 0.348 25 F C -1.009 175.018 175.800 0.379 0.000 1.124 25 F CA -1.015 57.099 58.000 0.190 0.000 1.008 25 F CB 1.367 40.431 39.000 0.106 0.000 1.139 25 F HN 0.551 nan 8.300 nan 0.000 0.452 26 Y N 3.383 123.968 120.300 0.475 0.000 2.353 26 Y HA 0.473 5.012 4.550 -0.019 0.000 0.340 26 Y C -0.537 175.518 175.900 0.258 0.000 0.972 26 Y CA -0.657 57.665 58.100 0.370 0.000 1.157 26 Y CB 0.923 39.611 38.460 0.380 0.000 1.157 26 Y HN 0.513 nan 8.280 nan 0.000 0.495 27 T N 8.318 122.672 114.554 -0.333 0.000 3.068 27 T HA 0.201 4.542 4.350 -0.015 0.000 0.364 27 T C -1.749 172.682 174.700 -0.447 0.000 1.161 27 T CA -1.034 60.892 62.100 -0.290 0.000 1.155 27 T CB 1.031 69.825 68.868 -0.124 0.000 1.060 27 T HN 0.534 nan 8.240 nan 0.000 0.513 28 P HA 0.061 nan 4.420 nan 0.000 0.228 28 P C 0.252 177.475 177.300 -0.128 0.000 1.151 28 P CA 0.891 63.799 63.100 -0.319 0.000 0.770 28 P CB 0.424 32.061 31.700 -0.104 0.000 0.786 29 K N 0.000 120.336 120.400 -0.107 0.000 0.000 29 K HA 0.000 4.311 4.320 -0.015 0.000 0.000 29 K CA 0.000 56.247 56.287 -0.067 0.000 0.000 29 K CB 0.000 32.480 32.500 -0.033 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000