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 2rlh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALYKKFKKKL LKSLKRLG 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 A HA 0.000 4.097 4.320 -0.372 0.000 0.244 1 A C 0.000 177.407 177.584 -0.295 0.000 1.274 1 A CA 0.000 51.873 52.037 -0.273 0.000 0.836 1 A CB 0.000 18.830 19.000 -0.283 0.000 0.831 2 L N -6.867 114.046 121.223 -0.516 0.000 2.478 2 L HA 0.105 4.257 4.340 -0.313 0.000 0.292 2 L C -0.032 176.506 176.870 -0.553 0.000 1.154 2 L CA 0.767 55.393 54.840 -0.357 0.000 1.529 2 L CB -0.743 41.246 42.059 -0.116 0.000 2.638 2 L HN -0.092 7.559 8.230 -0.965 0.000 0.510 3 Y N -0.667 119.342 120.300 -0.486 0.000 2.538 3 Y HA -0.211 2.703 4.550 -2.727 0.000 0.287 3 Y C 0.340 175.420 175.900 -1.366 0.000 1.157 3 Y CA 1.845 59.120 58.100 -1.375 0.000 1.338 3 Y CB -1.925 36.246 38.460 -0.482 0.000 0.970 3 Y HN 0.081 8.034 8.280 -0.545 0.000 0.564 4 K N -1.206 118.724 120.400 -0.783 0.000 2.314 4 K HA -0.123 4.065 4.320 -0.220 0.000 0.198 4 K C 1.483 177.896 176.600 -0.312 0.000 1.045 4 K CA 1.789 57.835 56.287 -0.401 0.000 0.988 4 K CB -0.738 31.555 32.500 -0.345 0.000 0.783 4 K HN 0.132 7.708 8.250 -0.974 0.089 0.484 5 K N 0.588 120.780 120.400 -0.346 0.000 2.076 5 K HA -0.164 4.088 4.320 -0.113 0.000 0.204 5 K C 2.238 178.811 176.600 -0.046 0.000 1.051 5 K CA 2.837 59.030 56.287 -0.157 0.000 0.949 5 K CB -0.052 32.380 32.500 -0.113 0.000 0.726 5 K HN 0.183 7.974 8.250 -0.469 0.177 0.443 6 F N -1.582 118.379 119.950 0.019 0.000 2.325 6 F HA -0.060 4.479 4.527 0.020 0.000 0.299 6 F C 1.402 177.227 175.800 0.041 0.000 1.090 6 F CA 0.033 58.052 58.000 0.032 0.000 1.392 6 F CB -0.980 38.046 39.000 0.042 0.000 1.053 6 F HN -0.464 7.603 8.300 -0.388 0.000 0.521 7 K N 0.466 120.964 120.400 0.164 0.000 2.148 7 K HA -0.337 4.229 4.320 0.410 0.000 0.204 7 K C 1.928 178.597 176.600 0.116 0.000 1.050 7 K CA 2.716 59.129 56.287 0.209 0.000 0.942 7 K CB -0.444 32.084 32.500 0.048 0.000 0.724 7 K HN -0.488 7.422 8.250 -0.377 0.114 0.446 8 K N -1.633 118.797 120.400 0.050 0.000 2.063 8 K HA -0.264 4.073 4.320 0.028 0.000 0.208 8 K C 3.029 179.665 176.600 0.060 0.000 1.048 8 K CA 3.152 59.461 56.287 0.036 0.000 0.928 8 K CB -0.214 32.291 32.500 0.008 0.000 0.713 8 K HN -0.569 7.549 8.250 0.005 0.135 0.442 9 K N -0.725 119.729 120.400 0.090 0.000 2.283 9 K HA -0.217 4.138 4.320 0.059 0.000 0.202 9 K C 2.009 178.660 176.600 0.085 0.000 1.048 9 K CA 2.796 59.134 56.287 0.084 0.000 0.948 9 K CB -0.273 32.286 32.500 0.100 0.000 0.742 9 K HN -0.619 7.607 8.250 0.112 0.091 0.458 10 L N -2.950 118.342 121.223 0.116 0.000 2.492 10 L HA -0.183 4.202 4.340 0.076 0.000 0.223 10 L C 1.202 178.113 176.870 0.068 0.000 1.132 10 L CA 1.450 56.349 54.840 0.098 0.000 0.850 10 L CB -0.613 41.530 42.059 0.140 0.000 0.966 10 L HN -0.792 7.400 8.230 0.149 0.128 0.454 11 L N -0.859 120.399 121.223 0.060 0.000 2.068 11 L HA -0.358 4.006 4.340 0.040 0.000 0.204 11 L C 1.677 178.567 176.870 0.032 0.000 1.076 11 L CA 3.013 57.877 54.840 0.041 0.000 0.753 11 L CB -0.610 41.469 42.059 0.033 0.000 0.910 11 L HN 0.093 8.144 8.230 0.066 0.219 0.439 12 K N -1.330 119.089 120.400 0.032 0.000 2.147 12 K HA -0.374 3.958 4.320 0.021 0.000 0.205 12 K C 1.936 178.551 176.600 0.024 0.000 1.049 12 K CA 3.254 59.556 56.287 0.025 0.000 0.936 12 K CB -0.537 31.977 32.500 0.024 0.000 0.722 12 K HN -0.674 7.598 8.250 0.038 0.000 0.446 13 S N -0.451 115.267 115.700 0.030 0.000 2.436 13 S HA -0.153 4.412 4.470 0.020 -0.082 0.228 13 S C 2.003 176.617 174.600 0.023 0.000 1.014 13 S CA 2.546 60.761 58.200 0.025 0.000 0.950 13 S CB -0.074 63.143 63.200 0.029 0.000 0.784 13 S HN -0.541 7.693 8.310 0.038 0.098 0.504 14 L N 0.246 121.485 121.223 0.027 0.000 2.201 14 L HA -0.132 4.222 4.340 0.023 0.000 0.212 14 L C 1.166 178.046 176.870 0.018 0.000 1.105 14 L CA 2.721 57.575 54.840 0.024 0.000 0.775 14 L CB -0.011 42.065 42.059 0.028 0.000 0.913 14 L HN -0.320 7.681 8.230 0.032 0.248 0.440 15 K N 0.277 120.687 120.400 0.017 0.000 1.992 15 K HA -0.186 4.141 4.320 0.012 0.000 0.210 15 K C 1.516 178.123 176.600 0.011 0.000 1.036 15 K CA 1.810 58.105 56.287 0.013 0.000 0.946 15 K CB 0.134 32.642 32.500 0.013 0.000 0.742 15 K HN -0.577 7.558 8.250 0.019 0.127 0.442 16 R N -1.529 118.977 120.500 0.011 0.000 2.317 16 R HA -0.004 4.341 4.340 0.008 0.000 0.208 16 R C -0.008 176.297 176.300 0.009 0.000 0.914 16 R CA -1.447 54.659 56.100 0.009 0.000 1.060 16 R CB -0.253 30.052 30.300 0.008 0.000 1.015 16 R HN -0.409 7.869 8.270 0.012 0.000 0.498 17 L N -6.674 114.556 121.223 0.011 0.000 4.793 17 L HA -0.335 4.187 4.340 0.011 -0.176 0.404 17 L C -0.613 176.263 176.870 0.010 0.000 1.022 17 L CA 0.371 55.217 54.840 0.010 0.000 1.242 17 L CB -1.995 40.068 42.059 0.006 0.000 2.049 17 L HN -0.209 7.880 8.230 0.013 0.149 0.637 18 G N 0.000 108.807 108.800 0.012 0.000 0.000 18 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 18 G HA3 0.000 3.967 3.960 0.012 0.000 0.000 18 G CA 0.000 45.108 45.100 0.013 0.000 0.000 18 G HN 0.000 8.245 8.290 0.013 0.053 0.000