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 1rb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 2.314 121.913 119.600 -0.002 0.000 2.065 2 M HA -0.128 4.352 4.480 0.000 0.000 0.259 2 M C 1.938 178.237 176.300 -0.002 0.000 1.069 2 M CA 1.905 57.204 55.300 -0.002 0.000 1.110 2 M CB -0.759 31.840 32.600 -0.001 0.000 1.328 2 M HN 0.156 nan 8.290 nan 0.000 0.405 3 K N -0.255 120.144 120.400 -0.002 0.000 2.147 3 K HA -0.207 4.113 4.320 0.000 0.000 0.205 3 K C 2.017 178.615 176.600 -0.003 0.000 1.049 3 K CA 1.936 58.222 56.287 -0.002 0.000 0.936 3 K CB 0.036 32.536 32.500 -0.001 0.000 0.722 3 K HN 0.544 nan 8.250 nan 0.000 0.446 4 Q N 0.902 120.700 119.800 -0.004 0.000 2.079 4 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 4 Q C 1.999 177.995 176.000 -0.006 0.000 0.974 4 Q CA 1.581 57.381 55.803 -0.005 0.000 0.840 4 Q CB -0.749 27.986 28.738 -0.004 0.000 0.898 4 Q HN 0.373 nan 8.270 nan 0.000 0.430 5 L N 0.780 122.000 121.223 -0.006 0.000 2.017 5 L HA -0.107 4.233 4.340 0.000 0.000 0.208 5 L C 2.253 179.118 176.870 -0.008 0.000 1.073 5 L CA 2.646 57.482 54.840 -0.007 0.000 0.745 5 L CB -0.538 41.518 42.059 -0.005 0.000 0.894 5 L HN 0.584 nan 8.230 nan 0.000 0.432 6 E N -0.489 119.707 120.200 -0.007 0.000 2.085 6 E HA -0.229 4.121 4.350 0.000 0.000 0.194 6 E C 1.768 178.362 176.600 -0.010 0.000 0.994 6 E CA 1.371 57.767 56.400 -0.007 0.000 0.801 6 E CB -0.192 29.506 29.700 -0.004 0.000 0.743 6 E HN 0.580 nan 8.360 nan 0.000 0.453 7 D N 0.621 121.015 120.400 -0.009 0.000 2.144 7 D HA -0.109 4.531 4.640 0.000 0.000 0.200 7 D C 1.682 177.972 176.300 -0.017 0.000 0.978 7 D CA 1.006 54.999 54.000 -0.011 0.000 0.833 7 D CB -0.050 40.745 40.800 -0.008 0.000 0.961 7 D HN 0.102 nan 8.370 nan 0.000 0.470 8 K N 0.292 120.682 120.400 -0.016 0.000 2.097 8 K HA -0.029 4.291 4.320 0.000 0.000 0.205 8 K C 2.142 178.724 176.600 -0.030 0.000 1.050 8 K CA 0.335 56.610 56.287 -0.020 0.000 0.938 8 K CB 0.090 32.580 32.500 -0.016 0.000 0.718 8 K HN -0.026 nan 8.250 nan 0.000 0.442 9 V N 1.895 121.792 119.914 -0.028 0.000 2.343 9 V HA -0.215 3.905 4.120 0.000 0.000 0.247 9 V C 2.203 178.263 176.094 -0.057 0.000 1.051 9 V CA 1.686 63.964 62.300 -0.037 0.000 1.036 9 V CB -0.310 31.498 31.823 -0.025 0.000 0.654 9 V HN 0.290 nan 8.190 nan 0.000 0.451 10 E N -0.139 120.033 120.200 -0.047 0.000 2.072 10 E HA -0.240 4.110 4.350 0.000 0.000 0.191 10 E C 2.207 178.759 176.600 -0.080 0.000 0.985 10 E CA 1.348 57.712 56.400 -0.060 0.000 0.801 10 E CB -0.172 29.510 29.700 -0.030 0.000 0.750 10 E HN 0.766 nan 8.360 nan 0.000 0.452 11 E N 0.752 120.920 120.200 -0.055 0.000 2.058 11 E HA -0.219 4.131 4.350 0.000 0.000 0.194 11 E C 2.282 178.836 176.600 -0.075 0.000 0.997 11 E CA 1.091 57.462 56.400 -0.049 0.000 0.801 11 E CB -0.132 29.550 29.700 -0.031 0.000 0.746 11 E HN 0.103 nan 8.360 nan 0.000 0.450 12 L N 0.901 122.075 121.223 -0.082 0.000 2.012 12 L HA -0.189 4.151 4.340 0.000 0.000 0.210 12 L C 2.257 179.019 176.870 -0.179 0.000 1.073 12 L CA 1.684 56.467 54.840 -0.095 0.000 0.748 12 L CB -0.445 41.572 42.059 -0.070 0.000 0.891 12 L HN 0.243 nan 8.230 nan 0.000 0.431 13 L N -1.124 119.939 121.223 -0.267 0.000 2.046 13 L HA -0.183 4.157 4.340 0.000 0.000 0.208 13 L C 2.492 178.813 176.870 -0.914 0.000 1.077 13 L CA 1.405 55.903 54.840 -0.570 0.000 0.747 13 L CB -0.661 41.106 42.059 -0.486 0.000 0.896 13 L HN 0.248 nan 8.230 nan 0.000 0.432 14 S N -0.457 114.951 115.700 -0.486 0.000 2.383 14 S HA -0.144 4.326 4.470 0.000 0.000 0.227 14 S C 1.928 176.456 174.600 -0.120 0.000 1.026 14 S CA 1.056 59.077 58.200 -0.298 0.000 0.981 14 S CB -0.059 63.102 63.200 -0.065 0.000 0.818 14 S HN 0.330 nan 8.310 nan 0.000 0.472 15 K N 1.514 121.867 120.400 -0.080 0.000 2.032 15 K HA -0.053 4.267 4.320 0.000 0.000 0.209 15 K C 2.426 179.029 176.600 0.005 0.000 1.048 15 K CA 1.288 57.583 56.287 0.012 0.000 0.927 15 K CB -0.366 32.130 32.500 -0.007 0.000 0.712 15 K HN 0.326 nan 8.250 nan 0.000 0.441 16 A N 0.902 123.670 122.820 -0.086 0.000 1.908 16 A HA -0.179 4.141 4.320 0.000 0.000 0.218 16 A C 1.993 179.637 177.584 0.101 0.000 1.181 16 A CA 1.277 53.305 52.037 -0.015 0.000 0.627 16 A CB -0.946 18.023 19.000 -0.051 0.000 0.818 16 A HN 0.376 nan 8.150 nan 0.000 0.445 17 Y N -1.546 118.725 120.300 -0.049 0.000 2.181 17 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 17 Y C 2.804 178.622 175.900 -0.137 0.000 1.146 17 Y CA 0.858 58.889 58.100 -0.114 0.000 1.164 17 Y CB -0.328 38.017 38.460 -0.193 0.000 0.982 17 Y HN 0.408 nan 8.280 nan 0.000 0.515 18 H N 0.113 119.270 119.070 0.144 0.000 2.389 18 H HA -0.123 4.433 4.556 0.000 0.000 0.299 18 H C 2.362 177.725 175.328 0.057 0.000 1.081 18 H CA 1.251 57.347 56.048 0.079 0.000 1.345 18 H CB -0.304 29.485 29.762 0.044 0.000 1.393 18 H HN 0.375 nan 8.280 nan 0.000 0.520 19 L N 0.579 121.895 121.223 0.156 0.000 2.042 19 L HA -0.187 4.153 4.340 0.000 0.000 0.210 19 L C 2.673 179.591 176.870 0.080 0.000 1.076 19 L CA 1.440 56.337 54.840 0.096 0.000 0.749 19 L CB -0.364 41.736 42.059 0.068 0.000 0.893 19 L HN 0.307 nan 8.230 nan 0.000 0.432 20 E N 0.277 120.527 120.200 0.084 0.000 2.085 20 E HA -0.250 4.100 4.350 0.000 0.000 0.194 20 E C 1.871 178.499 176.600 0.047 0.000 0.994 20 E CA 1.503 57.939 56.400 0.059 0.000 0.801 20 E CB 0.097 29.834 29.700 0.062 0.000 0.743 20 E HN 0.472 nan 8.360 nan 0.000 0.453 21 N N 0.731 119.467 118.700 0.059 0.000 2.142 21 N HA -0.133 4.607 4.740 0.000 0.000 0.186 21 N C 1.638 177.183 175.510 0.058 0.000 1.023 21 N CA 0.981 54.064 53.050 0.055 0.000 0.852 21 N CB -0.243 38.292 38.487 0.079 0.000 0.998 21 N HN 0.250 nan 8.380 nan 0.000 0.424 22 E N 0.709 120.953 120.200 0.072 0.000 2.110 22 E HA -0.068 4.282 4.350 0.000 0.000 0.193 22 E C 2.104 178.726 176.600 0.037 0.000 0.988 22 E CA 0.477 56.910 56.400 0.054 0.000 0.804 22 E CB -0.250 29.483 29.700 0.055 0.000 0.745 22 E HN 0.109 nan 8.360 nan 0.000 0.458 23 V N 1.702 121.638 119.914 0.037 0.000 2.295 23 V HA -0.275 3.845 4.120 0.000 0.000 0.246 23 V C 2.482 178.589 176.094 0.021 0.000 1.049 23 V CA 1.875 64.191 62.300 0.026 0.000 1.024 23 V CB -0.843 30.996 31.823 0.026 0.000 0.648 23 V HN 0.256 nan 8.190 nan 0.000 0.447 24 A N -0.523 122.309 122.820 0.021 0.000 1.908 24 A HA -0.257 4.063 4.320 0.000 0.000 0.218 24 A C 2.418 180.011 177.584 0.015 0.000 1.181 24 A CA 1.976 54.022 52.037 0.015 0.000 0.627 24 A CB -0.575 18.433 19.000 0.012 0.000 0.818 24 A HN 0.441 nan 8.150 nan 0.000 0.445 25 R N -0.805 119.707 120.500 0.019 0.000 2.115 25 R HA -0.012 4.328 4.340 0.000 0.000 0.230 25 R C 2.033 178.341 176.300 0.015 0.000 1.111 25 R CA 1.194 57.304 56.100 0.018 0.000 0.976 25 R CB -0.344 29.970 30.300 0.023 0.000 0.870 25 R HN 0.570 nan 8.270 nan 0.000 0.445 26 L N 0.389 121.621 121.223 0.015 0.000 2.044 26 L HA -0.169 4.171 4.340 0.000 0.000 0.205 26 L C 2.337 179.213 176.870 0.010 0.000 1.075 26 L CA 1.409 56.257 54.840 0.013 0.000 0.747 26 L CB -0.289 41.778 42.059 0.014 0.000 0.903 26 L HN 0.103 nan 8.230 nan 0.000 0.435 27 K N -0.340 120.066 120.400 0.010 0.000 2.074 27 K HA -0.238 4.082 4.320 0.000 0.000 0.209 27 K C 2.420 179.024 176.600 0.007 0.000 1.048 27 K CA 1.616 57.908 56.287 0.008 0.000 0.926 27 K CB -0.199 32.305 32.500 0.008 0.000 0.713 27 K HN -0.022 nan 8.250 nan 0.000 0.444 28 K N 1.163 121.567 120.400 0.007 0.000 2.057 28 K HA -0.008 4.312 4.320 0.000 0.000 0.206 28 K C 2.072 178.675 176.600 0.006 0.000 1.050 28 K CA 0.872 57.163 56.287 0.006 0.000 0.935 28 K CB -0.490 32.014 32.500 0.006 0.000 0.715 28 K HN 0.212 nan 8.250 nan 0.000 0.439 29 L N 0.163 121.390 121.223 0.007 0.000 2.131 29 L HA -0.116 4.224 4.340 0.000 0.000 0.210 29 L C 2.396 179.269 176.870 0.005 0.000 1.092 29 L CA 1.028 55.872 54.840 0.006 0.000 0.759 29 L CB -0.404 41.659 42.059 0.007 0.000 0.903 29 L HN 0.096 nan 8.230 nan 0.000 0.435 30 V N -0.145 119.773 119.914 0.005 0.000 2.379 30 V HA -0.058 4.062 4.120 0.000 0.000 0.245 30 V C 1.637 177.733 176.094 0.004 0.000 1.044 30 V CA 1.457 63.760 62.300 0.005 0.000 1.036 30 V CB -0.993 30.833 31.823 0.005 0.000 0.664 30 V HN 0.693 nan 8.190 nan 0.000 0.453 31 G N 0.767 109.569 108.800 0.004 0.000 2.225 31 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 31 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 31 G C -0.027 174.874 174.900 0.003 0.000 1.060 31 G CA 0.341 45.443 45.100 0.003 0.000 0.833 31 G HN 0.503 nan 8.290 nan 0.000 0.498 32 E N -0.449 119.753 120.200 0.003 0.000 2.397 32 E HA 0.662 5.012 4.350 0.000 0.000 0.254 32 E C 0.988 177.589 176.600 0.002 0.000 1.231 32 E CA 0.431 56.832 56.400 0.003 0.000 0.954 32 E CB 0.506 30.208 29.700 0.003 0.000 1.024 32 E HN 0.800 nan 8.360 nan 0.000 0.481 33 R N 0.000 120.501 120.500 0.002 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 56.101 56.100 0.001 0.000 0.921 33 R CB 0.000 nan 30.300 nan 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535