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 1g7b_1_B 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 4.512 4.527 -0.025 0.000 0.279 1 F C 0.000 175.782 175.800 -0.030 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 2 V N 2.245 121.941 119.914 -0.363 0.000 3.032 2 V HA 0.004 4.046 4.120 -0.130 0.000 0.307 2 V C -2.039 174.076 176.094 0.035 0.000 1.097 2 V CA -0.188 62.012 62.300 -0.167 0.000 1.191 2 V CB 0.591 32.265 31.823 -0.248 0.000 0.964 2 V HN 0.001 7.577 8.190 -1.023 0.000 0.494 3 N N 4.401 123.098 118.700 -0.005 0.000 2.746 3 N HA 0.178 4.935 4.740 0.028 0.000 0.250 3 N C -1.149 174.327 175.510 -0.055 0.000 1.146 3 N CA -0.162 52.887 53.050 -0.003 0.000 0.828 3 N CB -0.316 38.166 38.487 -0.010 0.000 1.158 3 N HN 0.155 8.512 8.380 -0.039 0.000 0.519 4 Q N 1.303 121.063 119.800 -0.066 0.000 2.630 4 Q HA 0.070 4.304 4.340 -0.177 0.000 0.295 4 Q C -1.566 174.357 176.000 -0.129 0.000 0.944 4 Q CA -0.906 54.830 55.803 -0.112 0.000 0.766 4 Q CB 1.811 30.524 28.738 -0.041 0.000 1.471 4 Q HN 0.033 8.288 8.270 -0.024 0.000 0.416 5 H N -0.518 118.556 119.070 0.007 0.000 2.790 5 H HA -0.008 4.564 4.556 0.026 0.000 0.358 5 H C -0.762 174.577 175.328 0.019 0.000 1.103 5 H CA 0.503 56.562 56.048 0.017 0.000 1.426 5 H CB 0.456 30.227 29.762 0.014 0.000 1.424 5 H HN 0.144 8.384 8.280 -0.066 0.000 0.599 6 L N 2.694 124.004 121.223 0.146 0.000 2.441 6 L HA 0.186 4.591 4.340 0.109 0.000 0.270 6 L C -1.244 175.702 176.870 0.126 0.000 0.973 6 L CA -0.617 54.292 54.840 0.115 0.000 0.842 6 L CB 2.042 44.153 42.059 0.087 0.000 1.239 6 L HN -0.038 8.278 8.230 0.144 0.000 0.406 7 C N 1.342 120.723 119.300 0.135 0.000 2.802 7 C HA 0.257 4.794 4.460 0.129 0.000 0.307 7 C C -0.299 174.739 174.990 0.081 0.000 1.222 7 C CA -0.998 58.092 59.018 0.120 0.000 1.580 7 C CB 3.482 31.288 27.740 0.111 0.000 2.119 7 C HN 0.535 8.860 8.230 0.159 0.000 0.479 8 G N 1.840 110.673 108.800 0.055 0.000 2.611 8 G HA2 -0.468 3.489 3.960 -0.005 0.000 0.301 8 G HA3 -0.468 3.479 3.960 -0.022 0.000 0.301 8 G C 0.047 174.834 174.900 -0.189 0.000 1.233 8 G CA 1.468 46.544 45.100 -0.039 0.000 0.993 8 G HN 0.333 8.699 8.290 0.125 0.000 0.553 9 S N 2.868 118.432 115.700 -0.226 0.000 2.419 9 S HA -0.277 4.030 4.470 -0.273 0.000 0.233 9 S C 2.180 176.614 174.600 -0.277 0.000 1.016 9 S CA 2.714 60.740 58.200 -0.290 0.000 0.974 9 S CB -0.096 62.918 63.200 -0.310 0.000 0.786 9 S HN 0.234 8.427 8.310 -0.196 0.000 0.492 10 H N 1.968 120.991 119.070 -0.079 0.000 2.428 10 H HA -0.081 4.440 4.556 -0.058 0.000 0.296 10 H C 2.178 177.463 175.328 -0.072 0.000 1.062 10 H CA 2.703 58.715 56.048 -0.060 0.000 1.350 10 H CB -0.136 29.607 29.762 -0.030 0.000 1.403 10 H HN -0.409 7.692 8.280 -0.246 0.032 0.533 11 L N 0.330 121.560 121.223 0.011 0.000 2.056 11 L HA -0.204 4.137 4.340 0.003 0.000 0.207 11 L C 1.393 178.153 176.870 -0.184 0.000 1.078 11 L CA 2.587 57.398 54.840 -0.048 0.000 0.749 11 L CB -0.468 41.585 42.059 -0.010 0.000 0.901 11 L HN -0.715 7.326 8.230 0.006 0.193 0.433 12 V N -0.497 119.237 119.914 -0.299 0.000 2.343 12 V HA -0.633 3.202 4.120 -0.475 0.000 0.247 12 V C 1.687 177.636 176.094 -0.242 0.000 1.051 12 V CA 5.131 67.220 62.300 -0.351 0.000 1.036 12 V CB -0.284 31.349 31.823 -0.316 0.000 0.654 12 V HN -0.323 7.680 8.190 -0.311 0.000 0.451 13 E N -0.396 119.731 120.200 -0.122 0.000 2.077 13 E HA -0.351 3.995 4.350 -0.006 0.000 0.193 13 E C 1.742 178.350 176.600 0.014 0.000 0.989 13 E CA 2.704 59.089 56.400 -0.026 0.000 0.800 13 E CB -0.577 29.123 29.700 0.001 0.000 0.746 13 E HN -0.197 8.090 8.360 -0.122 0.000 0.452 14 A N -0.514 122.302 122.820 -0.007 0.000 1.902 14 A HA -0.236 4.175 4.320 0.152 0.000 0.217 14 A C 2.279 179.823 177.584 -0.067 0.000 1.181 14 A CA 3.093 55.164 52.037 0.057 0.000 0.623 14 A CB -0.795 18.269 19.000 0.107 0.000 0.818 14 A HN -0.329 7.812 8.150 -0.014 0.000 0.443 15 L N -2.048 118.996 121.223 -0.298 0.000 2.056 15 L HA -0.381 3.738 4.340 -0.369 0.000 0.207 15 L C 2.285 178.870 176.870 -0.475 0.000 1.078 15 L CA 2.971 57.474 54.840 -0.561 0.000 0.749 15 L CB -0.465 40.889 42.059 -1.175 0.000 0.901 15 L HN -0.187 7.845 8.230 -0.330 0.000 0.433 16 Y N 0.282 120.304 120.300 -0.463 0.000 2.128 16 Y HA -0.471 4.220 4.550 0.234 0.000 0.284 16 Y C 1.764 177.675 175.900 0.018 0.000 1.154 16 Y CA 3.739 61.826 58.100 -0.022 0.000 1.149 16 Y CB 0.072 38.573 38.460 0.070 0.000 0.976 16 Y HN -0.166 7.934 8.280 -0.300 0.000 0.505 17 L N -1.398 119.870 121.223 0.075 0.000 1.994 17 L HA -0.288 4.062 4.340 0.016 0.000 0.208 17 L C 1.869 178.723 176.870 -0.028 0.000 1.071 17 L CA 3.085 57.952 54.840 0.046 0.000 0.745 17 L CB -0.329 41.821 42.059 0.151 0.000 0.892 17 L HN -0.483 7.848 8.230 0.168 0.000 0.431 18 V N -1.009 118.875 119.914 -0.050 0.000 2.407 18 V HA -0.413 3.646 4.120 -0.101 0.000 0.248 18 V C 1.578 177.607 176.094 -0.110 0.000 1.055 18 V CA 4.180 66.408 62.300 -0.119 0.000 1.049 18 V CB 0.080 31.766 31.823 -0.228 0.000 0.662 18 V HN -0.024 8.146 8.190 -0.033 0.000 0.455 19 C N -3.880 115.362 119.300 -0.097 0.000 2.563 19 C HA 0.046 4.475 4.460 -0.050 0.000 0.268 19 C C 0.831 175.786 174.990 -0.058 0.000 1.365 19 C CA 1.181 60.172 59.018 -0.044 0.000 1.754 19 C CB -1.521 26.255 27.740 0.060 0.000 1.932 19 C HN -0.078 8.083 8.230 -0.115 0.000 0.536 20 G N 0.275 108.994 108.800 -0.135 0.000 2.594 20 G HA2 -0.450 3.376 3.960 -0.224 0.000 0.297 20 G HA3 -0.450 3.451 3.960 -0.098 0.000 0.297 20 G C -0.667 174.160 174.900 -0.121 0.000 1.273 20 G CA 1.250 46.259 45.100 -0.152 0.000 0.974 20 G HN -0.699 7.486 8.290 -0.174 0.000 0.552 21 E N 2.306 122.463 120.200 -0.072 0.000 2.333 21 E HA -0.246 4.074 4.350 -0.049 0.000 0.198 21 E C 1.374 177.964 176.600 -0.017 0.000 1.007 21 E CA 1.915 58.290 56.400 -0.041 0.000 0.845 21 E CB -0.424 29.262 29.700 -0.023 0.000 0.766 21 E HN 0.381 8.704 8.360 -0.062 0.000 0.507 22 R N -1.285 119.211 120.500 -0.008 0.000 2.148 22 R HA -0.132 4.218 4.340 0.017 0.000 0.227 22 R C 0.971 177.294 176.300 0.039 0.000 1.103 22 R CA 0.343 56.455 56.100 0.019 0.000 0.983 22 R CB 0.291 30.609 30.300 0.029 0.000 0.874 22 R HN -0.470 7.739 8.270 -0.019 0.049 0.451 23 G N -0.398 108.430 108.800 0.047 0.000 2.796 23 G HA2 -0.338 3.669 3.960 0.079 0.000 0.226 23 G HA3 -0.338 3.609 3.960 -0.021 0.000 0.226 23 G C -1.770 173.240 174.900 0.183 0.000 1.381 23 G CA 0.032 45.166 45.100 0.057 0.000 0.867 23 G HN -0.468 7.799 8.290 0.022 0.036 0.552 24 F N -3.739 116.249 119.950 0.064 0.000 2.831 24 F HA 0.244 4.774 4.527 0.005 0.000 0.318 24 F C -1.777 174.109 175.800 0.143 0.000 1.174 24 F CA -0.999 57.013 58.000 0.021 0.000 0.918 24 F CB 1.492 40.447 39.000 -0.075 0.000 1.364 24 F HN -0.301 7.770 8.300 -0.381 0.000 0.475 25 F N -2.094 118.054 119.950 0.330 0.000 2.540 25 F HA 0.358 4.941 4.527 0.094 0.000 0.317 25 F C -1.693 174.367 175.800 0.433 0.000 1.104 25 F CA -2.061 56.075 58.000 0.227 0.000 0.913 25 F CB 1.708 40.768 39.000 0.101 0.000 1.170 25 F HN -0.182 7.960 8.300 -0.263 0.000 0.450 26 Y N 5.302 125.813 120.300 0.350 0.000 2.388 26 Y HA 0.246 4.896 4.550 0.166 0.000 0.328 26 Y C -0.881 175.151 175.900 0.220 0.000 0.963 26 Y CA -1.417 56.834 58.100 0.253 0.000 1.240 26 Y CB 0.677 39.307 38.460 0.283 0.000 1.118 26 Y HN 0.138 8.708 8.280 0.483 0.000 0.484 27 T N 7.491 121.918 114.554 -0.213 0.000 3.226 27 T HA 0.503 4.739 4.350 -0.191 0.000 0.378 27 T C -1.132 173.383 174.700 -0.309 0.000 1.380 27 T CA -4.230 57.762 62.100 -0.181 0.000 1.396 27 T CB 0.316 69.220 68.868 0.059 0.000 1.044 27 T HN 0.060 8.231 8.240 -0.114 0.000 0.586 28 P HA -0.173 4.057 4.420 -0.318 0.000 0.222 28 P C -1.525 175.697 177.300 -0.130 0.000 1.147 28 P CA 1.145 64.038 63.100 -0.345 0.000 0.790 28 P CB 0.142 31.639 31.700 -0.339 0.000 0.780 29 K N -1.381 118.960 120.400 -0.098 0.000 2.268 29 K HA 0.161 4.462 4.320 -0.031 0.000 0.276 29 K C -1.232 175.351 176.600 -0.030 0.000 1.080 29 K CA -0.468 55.793 56.287 -0.044 0.000 0.910 29 K CB -0.777 31.704 32.500 -0.031 0.000 1.163 29 K HN -0.411 7.694 8.250 -0.121 0.072 0.465 30 T N 0.000 114.544 114.554 -0.016 0.000 3.816 30 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 30 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 30 T CB 0.000 68.871 68.868 0.005 0.000 0.612 30 T HN 0.000 8.231 8.240 -0.014 0.000 0.658