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 1xkm_20_D DATA FIRST_RESID 1 DATA SEQUENCE NLVSGLIEAR KYLEQLHRKL KNCKV 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 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 1 N C 0.000 175.509 175.510 -0.001 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 1 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 2 L N 0.745 121.967 121.223 -0.001 0.000 2.562 2 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 2 L C -0.196 176.674 176.870 0.000 0.000 0.949 2 L CA -0.764 54.075 54.840 -0.001 0.000 0.879 2 L CB 1.917 43.974 42.059 -0.003 0.000 1.278 2 L HN -0.115 8.114 8.230 -0.002 0.000 0.404 3 V N 6.392 126.307 119.914 0.002 0.000 2.527 3 V HA -0.665 3.458 4.120 0.005 0.000 0.196 3 V C 1.217 177.314 176.094 0.005 0.000 0.953 3 V CA 3.725 66.027 62.300 0.004 0.000 1.142 3 V CB -0.590 31.235 31.823 0.003 0.000 1.037 3 V HN 0.447 8.638 8.190 0.002 0.000 0.486 4 S N -0.360 115.341 115.700 0.003 0.000 2.354 4 S HA -0.287 4.187 4.470 0.006 0.000 0.219 4 S C 2.198 176.800 174.600 0.003 0.000 1.035 4 S CA 3.095 61.297 58.200 0.003 0.000 1.037 4 S CB -0.561 62.639 63.200 0.000 0.000 0.956 4 S HN 0.093 8.404 8.310 0.001 0.000 0.428 5 G N 1.596 110.394 108.800 -0.003 0.000 2.475 5 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.220 5 G HA3 -0.297 3.762 3.960 -0.012 -0.106 0.220 5 G C 1.212 176.112 174.900 0.000 0.000 1.125 5 G CA 1.719 46.815 45.100 -0.008 0.000 0.755 5 G HN -0.208 8.080 8.290 -0.004 0.000 0.565 6 L N 2.753 123.980 121.223 0.005 0.000 1.961 6 L HA -0.335 4.012 4.340 0.012 0.000 0.210 6 L C 1.514 178.396 176.870 0.021 0.000 1.072 6 L CA 2.772 57.619 54.840 0.012 0.000 0.749 6 L CB 0.086 42.151 42.059 0.009 0.000 0.889 6 L HN -0.184 7.824 8.230 0.003 0.223 0.432 7 I N -4.127 116.455 120.570 0.020 0.000 2.226 7 I HA -0.575 3.613 4.170 0.029 0.000 0.245 7 I C 1.518 177.658 176.117 0.038 0.000 1.100 7 I CA 3.824 65.140 61.300 0.026 0.000 1.374 7 I CB -0.710 37.303 38.000 0.021 0.000 1.057 7 I HN 0.266 8.484 8.210 0.015 0.000 0.413 8 E N 0.914 121.134 120.200 0.033 0.000 2.023 8 E HA -0.451 3.932 4.350 0.056 0.000 0.196 8 E C 1.974 178.619 176.600 0.076 0.000 1.003 8 E CA 3.354 59.780 56.400 0.045 0.000 0.809 8 E CB -0.219 29.491 29.700 0.016 0.000 0.755 8 E HN 0.233 8.606 8.360 0.021 0.000 0.449 9 A N -0.849 122.001 122.820 0.050 0.000 1.908 9 A HA -0.325 4.043 4.320 0.079 0.000 0.218 9 A C 2.194 179.853 177.584 0.126 0.000 1.181 9 A CA 3.184 55.266 52.037 0.075 0.000 0.627 9 A CB -0.804 18.212 19.000 0.028 0.000 0.818 9 A HN 0.194 8.242 8.150 0.023 0.116 0.445 10 R N -1.518 119.031 120.500 0.083 0.000 2.080 10 R HA -0.390 3.994 4.340 0.073 0.000 0.236 10 R C 2.153 178.504 176.300 0.085 0.000 1.137 10 R CA 3.688 59.832 56.100 0.074 0.000 0.943 10 R CB -0.124 30.205 30.300 0.048 0.000 0.846 10 R HN 0.329 8.635 8.270 0.060 0.000 0.431 11 K N -0.937 119.514 120.400 0.085 0.000 2.032 11 K HA -0.386 3.965 4.320 0.052 0.000 0.209 11 K C 2.277 178.934 176.600 0.095 0.000 1.048 11 K CA 3.655 59.988 56.287 0.077 0.000 0.927 11 K CB -0.187 32.355 32.500 0.070 0.000 0.712 11 K HN 0.122 8.314 8.250 0.079 0.106 0.441 12 Y N 0.549 120.859 120.300 0.017 0.000 2.081 12 Y HA -0.443 4.117 4.550 0.016 0.000 0.280 12 Y C 1.725 177.642 175.900 0.029 0.000 1.163 12 Y CA 3.532 61.643 58.100 0.019 0.000 1.135 12 Y CB 0.120 38.588 38.460 0.014 0.000 0.970 12 Y HN 0.086 8.516 8.280 0.250 0.000 0.498 13 L N -1.506 119.817 121.223 0.167 0.000 1.990 13 L HA -0.601 3.782 4.340 0.071 0.000 0.213 13 L C 1.517 178.410 176.870 0.038 0.000 1.072 13 L CA 3.789 58.682 54.840 0.089 0.000 0.755 13 L CB -0.223 41.907 42.059 0.119 0.000 0.889 13 L HN 0.481 8.765 8.230 0.278 0.112 0.432 14 E N -1.041 119.189 120.200 0.050 0.000 2.033 14 E HA -0.571 3.852 4.350 0.121 0.000 0.199 14 E C 2.120 178.713 176.600 -0.011 0.000 1.011 14 E CA 3.407 59.839 56.400 0.054 0.000 0.815 14 E CB -0.086 29.639 29.700 0.041 0.000 0.755 14 E HN 0.237 8.526 8.360 0.062 0.109 0.451 15 Q N -0.380 119.381 119.800 -0.065 0.000 2.050 15 Q HA -0.274 4.013 4.340 -0.088 0.000 0.202 15 Q C 2.429 178.334 176.000 -0.157 0.000 0.980 15 Q CA 2.629 58.366 55.803 -0.111 0.000 0.840 15 Q CB -0.403 28.267 28.738 -0.112 0.000 0.898 15 Q HN -0.003 8.236 8.270 -0.050 0.000 0.424 16 L N -0.201 120.874 121.223 -0.247 0.000 1.989 16 L HA -0.394 3.804 4.340 -0.237 0.000 0.211 16 L C 1.535 178.362 176.870 -0.071 0.000 1.071 16 L CA 3.294 57.990 54.840 -0.240 0.000 0.749 16 L CB -0.699 41.108 42.059 -0.421 0.000 0.890 16 L HN 0.359 8.288 8.230 -0.322 0.108 0.431 17 H N -0.200 118.805 119.070 -0.109 0.000 2.289 17 H HA -0.416 4.109 4.556 -0.050 0.000 0.296 17 H C 2.144 177.440 175.328 -0.053 0.000 1.091 17 H CA 3.548 59.559 56.048 -0.061 0.000 1.274 17 H CB -0.217 29.520 29.762 -0.041 0.000 1.364 17 H HN 0.292 8.501 8.280 0.061 0.108 0.490 18 R N -1.617 118.701 120.500 -0.303 0.000 2.083 18 R HA -0.448 3.615 4.340 -0.461 0.000 0.237 18 R C 2.220 178.409 176.300 -0.185 0.000 1.137 18 R CA 3.739 59.655 56.100 -0.306 0.000 0.951 18 R CB -0.147 30.041 30.300 -0.187 0.000 0.851 18 R HN 0.300 8.474 8.270 -0.160 0.000 0.434 19 K N -0.099 120.224 120.400 -0.127 0.000 2.032 19 K HA -0.255 4.186 4.320 -0.081 -0.169 0.209 19 K C 2.541 179.101 176.600 -0.067 0.000 1.048 19 K CA 3.316 59.550 56.287 -0.088 0.000 0.927 19 K CB -0.254 32.195 32.500 -0.084 0.000 0.712 19 K HN 0.058 8.125 8.250 -0.128 0.107 0.441 20 L N -2.057 119.135 121.223 -0.051 0.000 2.131 20 L HA -0.414 3.918 4.340 -0.013 0.000 0.210 20 L C 2.093 178.953 176.870 -0.016 0.000 1.092 20 L CA 2.820 57.653 54.840 -0.012 0.000 0.759 20 L CB -0.356 41.722 42.059 0.032 0.000 0.903 20 L HN 0.279 8.476 8.230 -0.055 0.000 0.435 21 K N -0.377 119.985 120.400 -0.063 0.000 2.026 21 K HA -0.380 3.927 4.320 -0.021 0.000 0.208 21 K C 2.822 179.385 176.600 -0.061 0.000 1.048 21 K CA 3.430 59.671 56.287 -0.077 0.000 0.929 21 K CB -0.196 32.184 32.500 -0.201 0.000 0.713 21 K HN 0.346 8.343 8.250 -0.119 0.182 0.439 22 N N -0.449 118.207 118.700 -0.073 0.000 2.104 22 N HA -0.345 4.366 4.740 -0.048 0.000 0.190 22 N C 0.994 176.484 175.510 -0.033 0.000 1.024 22 N CA 3.131 56.150 53.050 -0.052 0.000 0.853 22 N CB 0.063 38.517 38.487 -0.055 0.000 1.008 22 N HN 0.048 8.261 8.380 -0.099 0.108 0.424 23 C N -1.424 117.858 119.300 -0.029 0.000 2.403 23 C HA -0.255 4.195 4.460 -0.017 0.000 0.277 23 C C 1.354 176.337 174.990 -0.011 0.000 1.248 23 C CA 1.481 60.489 59.018 -0.017 0.000 1.762 23 C CB -0.639 27.093 27.740 -0.013 0.000 2.014 23 C HN 0.172 8.273 8.230 -0.036 0.107 0.486 24 K N 1.553 121.947 120.400 -0.010 0.000 2.408 24 K HA -0.020 4.299 4.320 -0.001 0.000 0.231 24 K C 0.049 176.645 176.600 -0.008 0.000 1.261 24 K CA -0.885 55.399 56.287 -0.004 0.000 1.193 24 K CB -1.950 30.551 32.500 0.003 0.000 1.431 24 K HN -0.423 7.696 8.250 -0.014 0.123 0.243 25 V N 0.000 119.909 119.914 -0.008 0.000 0.000 25 V HA 0.000 4.113 4.120 -0.011 0.000 0.000 25 V CA 0.000 62.295 62.300 -0.009 0.000 0.000 25 V CB 0.000 31.818 31.823 -0.009 0.000 0.000 25 V HN 0.000 8.115 8.190 -0.008 0.070 0.000