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 2om0_1_B 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 0.040 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.015 39.000 0.026 0.000 1.145 2 V N 1.706 120.828 119.914 -1.320 0.000 3.189 2 V HA 0.184 4.304 4.120 0.000 0.000 0.366 2 V C 0.970 176.770 176.094 -0.491 0.000 1.313 2 V CA 0.609 62.529 62.300 -0.632 0.000 1.302 2 V CB -1.152 30.406 31.823 -0.441 0.000 1.260 2 V HN 0.781 nan 8.190 nan 0.000 0.484 3 N N 0.534 118.973 118.700 -0.435 0.000 2.331 3 N HA -0.160 4.580 4.740 0.000 0.000 0.180 3 N C 1.560 177.066 175.510 -0.007 0.000 1.019 3 N CA 1.321 54.283 53.050 -0.146 0.000 0.881 3 N CB -0.443 38.185 38.487 0.235 0.000 0.972 3 N HN 0.605 nan 8.380 nan 0.000 0.435 4 Q N -0.665 119.143 119.800 0.014 0.000 2.084 4 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 4 Q C 1.696 177.738 176.000 0.070 0.000 0.978 4 Q CA 1.655 57.490 55.803 0.053 0.000 0.844 4 Q CB -0.312 28.463 28.738 0.062 0.000 0.898 4 Q HN 0.639 nan 8.270 nan 0.000 0.426 5 H N 0.634 119.683 119.070 -0.035 0.000 2.321 5 H HA -0.090 4.466 4.556 0.000 0.000 0.300 5 H C 1.817 177.135 175.328 -0.015 0.000 1.087 5 H CA 1.617 57.650 56.048 -0.026 0.000 1.319 5 H CB -0.129 29.595 29.762 -0.064 0.000 1.379 5 H HN 0.113 nan 8.280 nan 0.000 0.501 6 L N -0.923 120.248 121.223 -0.087 0.000 2.056 6 L HA -0.191 4.150 4.340 0.000 0.000 0.207 6 L C 2.980 179.896 176.870 0.077 0.000 1.078 6 L CA 1.133 55.950 54.840 -0.039 0.000 0.749 6 L CB -0.865 41.219 42.059 0.042 0.000 0.901 6 L HN 0.477 nan 8.230 nan 0.000 0.433 7 C N 0.893 120.234 119.300 0.067 0.000 2.413 7 C HA -0.140 4.320 4.460 0.000 0.000 0.276 7 C C 2.923 177.955 174.990 0.071 0.000 1.236 7 C CA 1.110 60.181 59.018 0.088 0.000 1.735 7 C CB -1.286 26.494 27.740 0.066 0.000 2.031 7 C HN 0.651 nan 8.230 nan 0.000 0.474 8 G N -0.789 108.026 108.800 0.025 0.000 2.442 8 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 8 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 8 G C 1.933 176.734 174.900 -0.166 0.000 1.141 8 G CA 1.253 46.356 45.100 0.006 0.000 0.763 8 G HN 0.619 nan 8.290 nan 0.000 0.554 9 S N -0.352 115.219 115.700 -0.214 0.000 2.368 9 S HA -0.135 4.335 4.470 0.000 0.000 0.225 9 S C 2.159 176.596 174.600 -0.271 0.000 1.030 9 S CA 1.302 59.328 58.200 -0.291 0.000 0.999 9 S CB -0.468 62.520 63.200 -0.353 0.000 0.844 9 S HN 0.585 nan 8.310 nan 0.000 0.459 10 H N 0.695 119.697 119.070 -0.113 0.000 2.389 10 H HA 0.049 4.605 4.556 0.000 0.000 0.299 10 H C 2.240 177.519 175.328 -0.081 0.000 1.081 10 H CA 1.394 57.397 56.048 -0.076 0.000 1.345 10 H CB -0.356 29.380 29.762 -0.044 0.000 1.393 10 H HN 0.356 nan 8.280 nan 0.000 0.520 11 L N 0.852 122.094 121.223 0.030 0.000 2.012 11 L HA -0.179 4.161 4.340 0.000 0.000 0.210 11 L C 2.891 179.685 176.870 -0.127 0.000 1.073 11 L CA 1.372 56.203 54.840 -0.016 0.000 0.748 11 L CB -0.392 41.698 42.059 0.051 0.000 0.891 11 L HN 0.178 nan 8.230 nan 0.000 0.431 12 V N -2.369 117.406 119.914 -0.232 0.000 2.407 12 V HA -0.287 3.833 4.120 0.000 0.000 0.248 12 V C 2.215 178.227 176.094 -0.137 0.000 1.055 12 V CA 2.121 64.271 62.300 -0.249 0.000 1.049 12 V CB -0.746 30.922 31.823 -0.258 0.000 0.662 12 V HN 0.609 nan 8.190 nan 0.000 0.455 13 E N 1.125 121.265 120.200 -0.100 0.000 2.077 13 E HA -0.175 4.175 4.350 0.000 0.000 0.193 13 E C 2.160 178.765 176.600 0.010 0.000 0.989 13 E CA 1.551 57.933 56.400 -0.031 0.000 0.800 13 E CB -0.351 29.308 29.700 -0.067 0.000 0.746 13 E HN 0.718 nan 8.360 nan 0.000 0.452 14 A N 1.055 123.853 122.820 -0.037 0.000 1.897 14 A HA -0.060 4.260 4.320 0.000 0.000 0.215 14 A C 2.220 179.737 177.584 -0.111 0.000 1.181 14 A CA 0.739 52.753 52.037 -0.038 0.000 0.620 14 A CB -0.554 18.433 19.000 -0.022 0.000 0.821 14 A HN 0.304 nan 8.150 nan 0.000 0.443 15 L N -1.904 119.169 121.223 -0.249 0.000 2.042 15 L HA -0.230 4.110 4.340 0.000 0.000 0.210 15 L C 2.570 179.155 176.870 -0.473 0.000 1.076 15 L CA 1.928 56.470 54.840 -0.497 0.000 0.749 15 L CB -0.654 40.784 42.059 -1.034 0.000 0.893 15 L HN 0.602 nan 8.230 nan 0.000 0.432 16 Y N 0.599 120.653 120.300 -0.409 0.000 2.081 16 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 16 Y C 2.422 178.318 175.900 -0.005 0.000 1.163 16 Y CA 2.026 60.123 58.100 -0.005 0.000 1.135 16 Y CB -0.309 38.216 38.460 0.109 0.000 0.970 16 Y HN 0.074 nan 8.280 nan 0.000 0.498 17 L N -0.605 120.600 121.223 -0.031 0.000 2.017 17 L HA -0.157 4.183 4.340 0.000 0.000 0.208 17 L C 2.196 178.995 176.870 -0.118 0.000 1.073 17 L CA 1.834 56.626 54.840 -0.079 0.000 0.745 17 L CB -0.898 41.166 42.059 0.009 0.000 0.894 17 L HN 0.155 nan 8.230 nan 0.000 0.432 18 V N -1.102 118.751 119.914 -0.102 0.000 2.358 18 V HA -0.306 3.814 4.120 0.000 0.000 0.246 18 V C 2.522 178.567 176.094 -0.082 0.000 1.047 18 V CA 1.884 64.134 62.300 -0.083 0.000 1.035 18 V CB -0.651 31.127 31.823 -0.076 0.000 0.658 18 V HN 0.662 nan 8.190 nan 0.000 0.452 19 C N -0.636 118.609 119.300 -0.092 0.000 2.475 19 C HA 0.406 4.866 4.460 0.000 0.000 0.279 19 C C 1.940 176.898 174.990 -0.053 0.000 1.322 19 C CA 0.282 59.287 59.018 -0.021 0.000 1.734 19 C CB -1.155 26.646 27.740 0.102 0.000 2.005 19 C HN 0.851 nan 8.230 nan 0.000 0.495 20 G N 1.614 110.315 108.800 -0.165 0.000 2.527 20 G HA2 -0.333 3.627 3.960 0.000 0.000 0.268 20 G HA3 -0.333 3.627 3.960 0.000 0.000 0.268 20 G C 0.759 175.577 174.900 -0.136 0.000 1.175 20 G CA 0.561 45.547 45.100 -0.190 0.000 0.962 20 G HN 0.591 nan 8.290 nan 0.000 0.560 21 E N 0.851 121.006 120.200 -0.074 0.000 2.347 21 E HA 0.026 4.376 4.350 0.000 0.000 0.196 21 E C 2.294 178.887 176.600 -0.013 0.000 1.008 21 E CA 0.943 57.321 56.400 -0.037 0.000 0.852 21 E CB -0.117 29.568 29.700 -0.025 0.000 0.783 21 E HN 0.618 nan 8.360 nan 0.000 0.505 22 R N 1.145 121.644 120.500 -0.001 0.000 2.096 22 R HA 0.004 4.344 4.340 0.000 0.000 0.235 22 R C 1.269 177.593 176.300 0.041 0.000 1.127 22 R CA 0.845 56.960 56.100 0.026 0.000 0.968 22 R CB -0.589 29.736 30.300 0.041 0.000 0.861 22 R HN 0.318 nan 8.270 nan 0.000 0.440 23 G N 0.418 109.259 108.800 0.067 0.000 2.741 23 G HA2 -0.216 3.744 3.960 0.000 0.000 0.222 23 G HA3 -0.216 3.744 3.960 0.000 0.000 0.222 23 G C -0.413 174.621 174.900 0.223 0.000 1.364 23 G CA -0.121 45.026 45.100 0.078 0.000 0.866 23 G HN 0.404 nan 8.290 nan 0.000 0.555 24 F N -3.546 116.402 119.950 -0.005 0.000 2.725 24 F HA 0.743 5.271 4.527 0.001 0.000 0.309 24 F C -1.295 174.501 175.800 -0.006 0.000 1.132 24 F CA -2.061 55.970 58.000 0.052 0.000 0.957 24 F CB 0.685 39.743 39.000 0.096 0.000 1.286 24 F HN 0.591 nan 8.300 nan 0.000 0.440 25 F N 2.584 122.662 119.950 0.213 0.000 2.408 25 F HA 0.505 5.031 4.527 -0.000 0.000 0.344 25 F C -0.907 175.109 175.800 0.360 0.000 1.112 25 F CA -0.679 57.415 58.000 0.156 0.000 1.096 25 F CB 1.441 40.499 39.000 0.096 0.000 1.129 25 F HN 0.590 nan 8.300 nan 0.000 0.486 26 Y N 2.671 123.197 120.300 0.376 0.000 2.338 26 Y HA 0.466 5.016 4.550 0.000 0.000 0.328 26 Y C -0.798 175.246 175.900 0.241 0.000 0.965 26 Y CA -0.746 57.551 58.100 0.329 0.000 1.208 26 Y CB 1.213 39.875 38.460 0.337 0.000 1.132 26 Y HN 0.512 nan 8.280 nan 0.000 0.469 27 T N 7.993 122.385 114.554 -0.269 0.000 2.934 27 T HA 0.238 4.588 4.350 0.000 0.000 0.328 27 T C -1.926 172.544 174.700 -0.384 0.000 1.068 27 T CA -1.116 60.866 62.100 -0.196 0.000 1.018 27 T CB 1.166 69.984 68.868 -0.083 0.000 1.009 27 T HN 0.486 nan 8.240 nan 0.000 0.471 28 P HA 0.103 nan 4.420 nan 0.000 0.230 28 P C 1.069 178.296 177.300 -0.123 0.000 1.158 28 P CA 0.607 63.542 63.100 -0.274 0.000 0.769 28 P CB -0.132 31.537 31.700 -0.053 0.000 0.807 29 K N 0.000 120.343 120.400 -0.095 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.254 56.287 -0.054 0.000 0.000 29 K CB 0.000 nan 32.500 nan 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000