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 1os4_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 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 2 V N -0.429 119.602 119.914 0.195 0.000 3.083 2 V HA 0.432 4.550 4.120 -0.003 0.000 0.306 2 V C -0.077 176.072 176.094 0.090 0.000 1.077 2 V CA -0.701 61.662 62.300 0.105 0.000 1.073 2 V CB 1.252 33.115 31.823 0.068 0.000 1.081 2 V HN 0.797 nan 8.190 nan 0.000 0.474 3 N N 1.049 119.787 118.700 0.062 0.000 2.467 3 N HA 0.313 5.051 4.740 -0.003 0.000 0.262 3 N C -0.567 174.971 175.510 0.048 0.000 1.234 3 N CA -0.520 52.562 53.050 0.052 0.000 0.952 3 N CB 0.442 38.951 38.487 0.036 0.000 1.158 3 N HN 0.692 nan 8.380 nan 0.000 0.463 4 Q N 0.632 120.462 119.800 0.051 0.000 2.433 4 Q HA 0.220 4.559 4.340 -0.003 0.000 0.279 4 Q C -1.332 174.738 176.000 0.116 0.000 1.105 4 Q CA -0.473 55.369 55.803 0.064 0.000 0.815 4 Q CB 2.060 30.821 28.738 0.039 0.000 1.403 4 Q HN 0.660 nan 8.270 nan 0.000 0.435 5 H N 1.621 120.687 119.070 -0.007 0.000 2.685 5 H HA 0.557 5.111 4.556 -0.002 0.000 0.307 5 H C -1.223 174.101 175.328 -0.007 0.000 1.017 5 H CA -0.365 55.681 56.048 -0.003 0.000 1.237 5 H CB 0.300 30.055 29.762 -0.011 0.000 1.409 5 H HN 0.326 nan 8.280 nan 0.000 0.488 6 L N 5.858 127.159 121.223 0.130 0.000 2.376 6 L HA 0.418 4.756 4.340 -0.003 0.000 0.275 6 L C -0.868 176.040 176.870 0.064 0.000 0.987 6 L CA -0.668 54.194 54.840 0.036 0.000 0.828 6 L CB 1.766 43.858 42.059 0.056 0.000 1.249 6 L HN 0.607 nan 8.230 nan 0.000 0.409 7 C N 1.752 121.070 119.300 0.031 0.000 2.614 7 C HA 0.878 5.337 4.460 -0.003 0.000 0.320 7 C C 1.248 176.289 174.990 0.085 0.000 1.200 7 C CA 0.059 59.117 59.018 0.066 0.000 1.700 7 C CB 1.128 28.881 27.740 0.022 0.000 2.275 7 C HN 1.098 nan 8.230 nan 0.000 0.492 8 G N 2.454 111.298 108.800 0.073 0.000 2.627 8 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.312 8 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.312 8 G C 1.358 176.218 174.900 -0.067 0.000 1.299 8 G CA 1.375 46.488 45.100 0.021 0.000 0.989 8 G HN 1.653 nan 8.290 nan 0.000 0.547 9 S N -0.934 114.677 115.700 -0.149 0.000 2.420 9 S HA -0.224 4.244 4.470 -0.003 0.000 0.237 9 S C 1.827 176.286 174.600 -0.236 0.000 1.023 9 S CA 2.232 60.295 58.200 -0.229 0.000 0.991 9 S CB -0.565 62.468 63.200 -0.279 0.000 0.792 9 S HN 0.726 nan 8.310 nan 0.000 0.488 10 H N 0.899 119.927 119.070 -0.069 0.000 2.387 10 H HA 0.043 4.597 4.556 -0.004 0.000 0.299 10 H C 2.225 177.512 175.328 -0.068 0.000 1.090 10 H CA 1.573 57.582 56.048 -0.066 0.000 1.332 10 H CB -0.548 29.173 29.762 -0.067 0.000 1.386 10 H HN 0.423 nan 8.280 nan 0.000 0.516 11 L N 1.641 122.890 121.223 0.044 0.000 2.056 11 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 11 L C 2.507 179.326 176.870 -0.084 0.000 1.078 11 L CA 1.357 56.200 54.840 0.006 0.000 0.749 11 L CB -1.098 40.995 42.059 0.057 0.000 0.901 11 L HN 0.129 nan 8.230 nan 0.000 0.433 12 V N -2.653 117.159 119.914 -0.169 0.000 2.594 12 V HA -0.147 3.971 4.120 -0.003 0.000 0.253 12 V C 2.329 178.354 176.094 -0.114 0.000 1.069 12 V CA 1.629 63.807 62.300 -0.203 0.000 1.082 12 V CB -1.060 30.605 31.823 -0.263 0.000 0.680 12 V HN 0.461 nan 8.190 nan 0.000 0.469 13 E N 1.411 121.567 120.200 -0.075 0.000 2.107 13 E HA -0.021 4.327 4.350 -0.003 0.000 0.191 13 E C 2.450 179.041 176.600 -0.015 0.000 0.982 13 E CA 1.515 57.907 56.400 -0.014 0.000 0.809 13 E CB -0.527 29.166 29.700 -0.010 0.000 0.756 13 E HN 0.685 nan 8.360 nan 0.000 0.459 14 A N 1.605 124.392 122.820 -0.056 0.000 1.902 14 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 14 A C 2.380 179.862 177.584 -0.170 0.000 1.181 14 A CA 0.974 52.961 52.037 -0.084 0.000 0.623 14 A CB -0.765 18.197 19.000 -0.064 0.000 0.818 14 A HN 0.163 nan 8.150 nan 0.000 0.443 15 L N -2.070 118.986 121.223 -0.279 0.000 2.012 15 L HA -0.242 4.097 4.340 -0.003 0.000 0.210 15 L C 2.593 179.063 176.870 -0.667 0.000 1.073 15 L CA 2.129 56.622 54.840 -0.580 0.000 0.748 15 L CB -0.554 40.923 42.059 -0.970 0.000 0.891 15 L HN 0.658 nan 8.230 nan 0.000 0.431 16 Y N 0.199 120.169 120.300 -0.550 0.000 2.181 16 Y HA -0.272 4.277 4.550 -0.002 0.000 0.288 16 Y C 2.349 178.180 175.900 -0.116 0.000 1.146 16 Y CA 1.549 59.532 58.100 -0.195 0.000 1.164 16 Y CB -0.029 38.426 38.460 -0.008 0.000 0.982 16 Y HN 0.039 nan 8.280 nan 0.000 0.515 17 L N -1.296 119.829 121.223 -0.163 0.000 2.141 17 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 17 L C 2.263 178.998 176.870 -0.225 0.000 1.094 17 L CA 0.719 55.438 54.840 -0.200 0.000 0.763 17 L CB -0.429 41.576 42.059 -0.091 0.000 0.908 17 L HN 0.135 nan 8.230 nan 0.000 0.437 18 V N -1.426 118.361 119.914 -0.212 0.000 2.407 18 V HA -0.248 3.870 4.120 -0.003 0.000 0.245 18 V C 2.244 178.255 176.094 -0.139 0.000 1.041 18 V CA 1.643 63.845 62.300 -0.164 0.000 1.040 18 V CB 0.018 31.757 31.823 -0.141 0.000 0.671 18 V HN 0.543 nan 8.190 nan 0.000 0.455 19 C N -0.597 118.602 119.300 -0.168 0.000 2.512 19 C HA 0.438 4.896 4.460 -0.003 0.000 0.276 19 C C 2.064 177.005 174.990 -0.082 0.000 1.368 19 C CA -0.111 58.868 59.018 -0.065 0.000 1.755 19 C CB -1.033 26.738 27.740 0.052 0.000 2.008 19 C HN 0.772 nan 8.230 nan 0.000 0.511 20 G N 1.543 110.195 108.800 -0.246 0.000 2.672 20 G HA2 -0.442 3.517 3.960 -0.003 0.000 0.324 20 G HA3 -0.442 3.517 3.960 -0.003 0.000 0.324 20 G C 1.135 175.956 174.900 -0.133 0.000 1.286 20 G CA 1.981 46.882 45.100 -0.331 0.000 1.004 20 G HN 0.560 nan 8.290 nan 0.000 0.548 21 E N -0.239 119.922 120.200 -0.066 0.000 2.118 21 E HA -0.057 4.291 4.350 -0.003 0.000 0.195 21 E C 2.982 179.608 176.600 0.043 0.000 0.992 21 E CA 3.499 59.903 56.400 0.006 0.000 0.804 21 E CB -1.161 28.542 29.700 0.005 0.000 0.741 21 E HN 1.865 nan 8.360 nan 0.000 0.458 22 R N 0.035 120.562 120.500 0.045 0.000 2.170 22 R HA 0.244 4.582 4.340 -0.003 0.000 0.242 22 R C 2.210 178.583 176.300 0.122 0.000 1.145 22 R CA 1.885 58.030 56.100 0.076 0.000 0.984 22 R CB -1.590 28.754 30.300 0.073 0.000 0.869 22 R HN 1.947 nan 8.270 nan 0.000 0.455 23 G N -1.882 107.020 108.800 0.170 0.000 2.760 23 G HA2 0.253 4.211 3.960 -0.003 0.000 0.246 23 G HA3 0.253 4.211 3.960 -0.003 0.000 0.246 23 G C -0.085 175.051 174.900 0.393 0.000 1.359 23 G CA 0.231 45.463 45.100 0.219 0.000 0.861 23 G HN 1.983 nan 8.290 nan 0.000 0.541 24 F N -3.756 116.261 119.950 0.112 0.000 2.858 24 F HA 0.806 5.330 4.527 -0.004 0.000 0.319 24 F C -1.444 174.474 175.800 0.197 0.000 1.166 24 F CA -2.317 55.797 58.000 0.190 0.000 0.899 24 F CB 0.679 39.769 39.000 0.151 0.000 1.332 24 F HN 0.624 nan 8.300 nan 0.000 0.461 25 F N 1.684 121.772 119.950 0.229 0.000 2.482 25 F HA 0.458 4.983 4.527 -0.002 0.000 0.331 25 F C -1.001 174.990 175.800 0.318 0.000 1.115 25 F CA -0.988 57.091 58.000 0.132 0.000 0.955 25 F CB 1.656 40.709 39.000 0.088 0.000 1.136 25 F HN 0.551 nan 8.300 nan 0.000 0.452 26 Y N 3.317 123.748 120.300 0.219 0.000 2.504 26 Y HA 0.369 4.918 4.550 -0.002 0.000 0.339 26 Y C 0.066 176.069 175.900 0.172 0.000 0.974 26 Y CA -1.313 56.931 58.100 0.241 0.000 1.232 26 Y CB 0.504 39.086 38.460 0.203 0.000 1.108 26 Y HN 0.554 nan 8.280 nan 0.000 0.509 27 T N 5.343 119.834 114.554 -0.105 0.000 3.154 27 T HA 0.404 4.752 4.350 -0.003 0.000 0.381 27 T C -2.686 171.856 174.700 -0.264 0.000 1.368 27 T CA -1.664 60.349 62.100 -0.146 0.000 1.155 27 T CB 0.372 69.251 68.868 0.019 0.000 1.120 27 T HN 0.546 nan 8.240 nan 0.000 0.570 28 P HA 0.388 nan 4.420 nan 0.000 0.284 28 P C 0.386 177.603 177.300 -0.139 0.000 1.343 28 P CA -0.357 62.556 63.100 -0.312 0.000 0.826 28 P CB 0.484 31.940 31.700 -0.406 0.000 0.956 29 K N 0.000 120.352 120.400 -0.080 0.000 0.000 29 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 29 K CA 0.000 56.262 56.287 -0.042 0.000 0.000 29 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000