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 1rb6_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 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.969 121.570 119.600 0.002 0.000 2.117 2 M HA -0.010 4.471 4.480 0.002 0.000 0.262 2 M C 1.794 178.096 176.300 0.003 0.000 1.065 2 M CA 1.966 57.268 55.300 0.002 0.000 1.114 2 M CB -0.148 32.453 32.600 0.002 0.000 1.361 2 M HN 0.011 nan 8.290 nan 0.000 0.408 3 K N -0.048 120.353 120.400 0.003 0.000 2.097 3 K HA -0.084 4.237 4.320 0.002 0.000 0.205 3 K C 1.926 178.528 176.600 0.003 0.000 1.050 3 K CA 1.744 58.032 56.287 0.003 0.000 0.938 3 K CB -0.364 32.138 32.500 0.003 0.000 0.718 3 K HN 0.626 nan 8.250 nan 0.000 0.442 4 Q N -0.326 119.475 119.800 0.003 0.000 2.119 4 Q HA -0.108 4.233 4.340 0.002 0.000 0.201 4 Q C 1.912 177.914 176.000 0.003 0.000 0.972 4 Q CA 1.216 57.020 55.803 0.003 0.000 0.847 4 Q CB -0.177 28.562 28.738 0.002 0.000 0.903 4 Q HN 0.236 nan 8.270 nan 0.000 0.433 5 L N 1.361 122.586 121.223 0.003 0.000 2.017 5 L HA -0.182 4.159 4.340 0.002 0.000 0.208 5 L C 1.736 178.608 176.870 0.004 0.000 1.073 5 L CA 1.898 56.740 54.840 0.003 0.000 0.745 5 L CB -0.314 41.746 42.059 0.002 0.000 0.894 5 L HN 0.114 nan 8.230 nan 0.000 0.432 6 E N -0.529 119.674 120.200 0.005 0.000 2.110 6 E HA -0.224 4.127 4.350 0.002 0.000 0.193 6 E C 1.791 178.396 176.600 0.008 0.000 0.988 6 E CA 1.298 57.702 56.400 0.007 0.000 0.804 6 E CB -0.252 29.452 29.700 0.007 0.000 0.745 6 E HN 0.546 nan 8.360 nan 0.000 0.458 7 D N 0.966 121.370 120.400 0.007 0.000 2.097 7 D HA -0.138 4.504 4.640 0.002 0.000 0.195 7 D C 1.716 178.021 176.300 0.008 0.000 0.989 7 D CA 1.134 55.139 54.000 0.007 0.000 0.827 7 D CB -0.108 40.695 40.800 0.005 0.000 0.966 7 D HN 0.110 nan 8.370 nan 0.000 0.456 8 K N 0.308 120.712 120.400 0.006 0.000 2.097 8 K HA -0.061 4.260 4.320 0.002 0.000 0.206 8 K C 2.173 178.777 176.600 0.006 0.000 1.049 8 K CA 0.561 56.852 56.287 0.006 0.000 0.933 8 K CB -0.049 32.453 32.500 0.003 0.000 0.717 8 K HN 0.011 nan 8.250 nan 0.000 0.442 9 V N 2.031 121.948 119.914 0.006 0.000 2.343 9 V HA -0.205 3.916 4.120 0.002 0.000 0.247 9 V C 2.103 178.204 176.094 0.013 0.000 1.051 9 V CA 1.684 63.987 62.300 0.006 0.000 1.036 9 V CB -0.379 31.447 31.823 0.005 0.000 0.654 9 V HN 0.286 nan 8.190 nan 0.000 0.451 10 E N 0.037 120.248 120.200 0.018 0.000 2.150 10 E HA -0.219 4.132 4.350 0.002 0.000 0.193 10 E C 2.146 178.765 176.600 0.033 0.000 0.985 10 E CA 1.096 57.514 56.400 0.030 0.000 0.814 10 E CB -0.193 29.523 29.700 0.027 0.000 0.752 10 E HN 0.789 nan 8.360 nan 0.000 0.466 11 E N 0.989 121.202 120.200 0.022 0.000 2.051 11 E HA -0.199 4.152 4.350 0.002 0.000 0.192 11 E C 2.222 178.837 176.600 0.025 0.000 0.991 11 E CA 0.834 57.247 56.400 0.021 0.000 0.799 11 E CB -0.081 29.627 29.700 0.013 0.000 0.748 11 E HN 0.128 nan 8.360 nan 0.000 0.449 12 L N 0.997 122.229 121.223 0.016 0.000 1.989 12 L HA -0.169 4.172 4.340 0.002 0.000 0.211 12 L C 2.443 179.314 176.870 0.001 0.000 1.071 12 L CA 1.631 56.474 54.840 0.006 0.000 0.749 12 L CB -0.758 41.299 42.059 -0.005 0.000 0.890 12 L HN 0.320 nan 8.230 nan 0.000 0.431 13 L N -0.998 120.228 121.223 0.004 0.000 2.083 13 L HA -0.156 4.185 4.340 0.002 0.000 0.209 13 L C 2.463 179.382 176.870 0.082 0.000 1.083 13 L CA 2.006 56.839 54.840 -0.011 0.000 0.752 13 L CB -0.693 41.382 42.059 0.025 0.000 0.899 13 L HN 0.335 nan 8.230 nan 0.000 0.433 14 S N -0.552 115.225 115.700 0.128 0.000 2.368 14 S HA -0.177 4.294 4.470 0.002 0.000 0.225 14 S C 1.901 176.595 174.600 0.157 0.000 1.030 14 S CA 1.411 59.712 58.200 0.168 0.000 0.999 14 S CB -0.215 63.040 63.200 0.091 0.000 0.844 14 S HN 0.450 nan 8.310 nan 0.000 0.459 15 K N 1.370 121.829 120.400 0.099 0.000 2.057 15 K HA 0.023 4.344 4.320 0.002 0.000 0.207 15 K C 2.389 179.053 176.600 0.107 0.000 1.049 15 K CA 1.145 57.499 56.287 0.113 0.000 0.931 15 K CB -0.301 32.239 32.500 0.067 0.000 0.714 15 K HN 0.324 nan 8.250 nan 0.000 0.440 16 A N 0.507 123.345 122.820 0.030 0.000 1.933 16 A HA -0.158 4.163 4.320 0.002 0.000 0.218 16 A C 1.895 179.473 177.584 -0.009 0.000 1.175 16 A CA 1.186 53.199 52.037 -0.039 0.000 0.628 16 A CB -0.719 18.196 19.000 -0.140 0.000 0.814 16 A HN 0.312 nan 8.150 nan 0.000 0.444 17 Y N -1.615 118.714 120.300 0.049 0.000 2.242 17 Y HA -0.213 4.337 4.550 0.001 0.000 0.291 17 Y C 2.572 178.516 175.900 0.074 0.000 1.137 17 Y CA 1.541 59.670 58.100 0.048 0.000 1.181 17 Y CB -0.285 38.203 38.460 0.046 0.000 0.989 17 Y HN 0.624 nan 8.280 nan 0.000 0.527 18 H N 0.163 119.330 119.070 0.161 0.000 2.353 18 H HA -0.148 4.408 4.556 0.001 0.000 0.300 18 H C 1.944 177.309 175.328 0.062 0.000 1.090 18 H CA 1.803 57.904 56.048 0.088 0.000 1.327 18 H CB -0.434 29.366 29.762 0.062 0.000 1.383 18 H HN 0.231 nan 8.280 nan 0.000 0.508 19 L N 0.167 121.372 121.223 -0.029 0.000 2.012 19 L HA -0.174 4.167 4.340 0.002 0.000 0.210 19 L C 2.680 179.509 176.870 -0.068 0.000 1.073 19 L CA 1.957 56.741 54.840 -0.093 0.000 0.748 19 L CB -0.491 41.550 42.059 -0.029 0.000 0.891 19 L HN 0.465 nan 8.230 nan 0.000 0.431 20 E N 0.152 120.349 120.200 -0.004 0.000 2.085 20 E HA -0.245 4.106 4.350 0.002 0.000 0.194 20 E C 1.917 178.522 176.600 0.007 0.000 0.994 20 E CA 1.408 57.818 56.400 0.016 0.000 0.801 20 E CB 0.102 29.837 29.700 0.060 0.000 0.743 20 E HN 0.449 nan 8.360 nan 0.000 0.453 21 N N 0.811 119.518 118.700 0.011 0.000 2.120 21 N HA -0.151 4.590 4.740 0.002 0.000 0.188 21 N C 1.604 177.078 175.510 -0.060 0.000 1.024 21 N CA 1.250 54.297 53.050 -0.006 0.000 0.852 21 N CB -0.238 38.264 38.487 0.025 0.000 1.003 21 N HN 0.324 nan 8.380 nan 0.000 0.424 22 E N 0.244 120.355 120.200 -0.148 0.000 2.077 22 E HA -0.086 4.265 4.350 0.002 0.000 0.193 22 E C 1.928 178.478 176.600 -0.082 0.000 0.989 22 E CA 0.780 57.087 56.400 -0.155 0.000 0.800 22 E CB 0.034 29.573 29.700 -0.268 0.000 0.746 22 E HN 0.063 nan 8.360 nan 0.000 0.452 23 V N 1.329 121.203 119.914 -0.066 0.000 2.407 23 V HA -0.262 3.859 4.120 0.002 0.000 0.248 23 V C 2.296 178.375 176.094 -0.025 0.000 1.055 23 V CA 1.801 64.078 62.300 -0.039 0.000 1.049 23 V CB -0.624 31.181 31.823 -0.031 0.000 0.662 23 V HN 0.313 nan 8.190 nan 0.000 0.455 24 A N -0.075 122.734 122.820 -0.020 0.000 1.898 24 A HA -0.198 4.123 4.320 0.002 0.000 0.216 24 A C 2.378 179.956 177.584 -0.011 0.000 1.181 24 A CA 1.611 53.642 52.037 -0.009 0.000 0.620 24 A CB -0.448 18.552 19.000 -0.001 0.000 0.819 24 A HN 0.501 nan 8.150 nan 0.000 0.442 25 R N -0.651 119.840 120.500 -0.016 0.000 2.073 25 R HA -0.067 4.274 4.340 0.002 0.000 0.234 25 R C 2.096 178.388 176.300 -0.013 0.000 1.134 25 R CA 1.526 57.618 56.100 -0.013 0.000 0.952 25 R CB -0.589 29.701 30.300 -0.015 0.000 0.850 25 R HN 0.489 nan 8.270 nan 0.000 0.433 26 L N 0.851 122.063 121.223 -0.018 0.000 2.046 26 L HA -0.189 4.152 4.340 0.002 0.000 0.208 26 L C 2.669 179.532 176.870 -0.011 0.000 1.077 26 L CA 1.381 56.212 54.840 -0.015 0.000 0.747 26 L CB -0.346 41.702 42.059 -0.019 0.000 0.896 26 L HN 0.162 nan 8.230 nan 0.000 0.432 27 K N 0.302 120.695 120.400 -0.011 0.000 2.103 27 K HA -0.226 4.095 4.320 0.002 0.000 0.207 27 K C 2.106 178.703 176.600 -0.005 0.000 1.048 27 K CA 1.486 57.768 56.287 -0.007 0.000 0.930 27 K CB 0.088 32.584 32.500 -0.007 0.000 0.716 27 K HN 0.212 nan 8.250 nan 0.000 0.444 28 K N 0.332 120.729 120.400 -0.005 0.000 2.057 28 K HA -0.081 4.240 4.320 0.002 0.000 0.206 28 K C 2.120 178.718 176.600 -0.003 0.000 1.050 28 K CA 1.105 57.391 56.287 -0.003 0.000 0.935 28 K CB -0.053 32.446 32.500 -0.002 0.000 0.715 28 K HN 0.149 nan 8.250 nan 0.000 0.439 29 L N 0.591 121.812 121.223 -0.004 0.000 2.046 29 L HA -0.183 4.158 4.340 0.002 0.000 0.208 29 L C 2.321 179.190 176.870 -0.003 0.000 1.077 29 L CA 0.939 55.777 54.840 -0.003 0.000 0.747 29 L CB -0.378 41.679 42.059 -0.004 0.000 0.896 29 L HN 0.003 nan 8.230 nan 0.000 0.432 30 V N -0.343 119.569 119.914 -0.004 0.000 2.379 30 V HA -0.074 4.047 4.120 0.002 0.000 0.245 30 V C 1.726 177.819 176.094 -0.003 0.000 1.044 30 V CA 1.606 63.904 62.300 -0.003 0.000 1.036 30 V CB -0.789 31.031 31.823 -0.004 0.000 0.664 30 V HN 0.731 nan 8.190 nan 0.000 0.453 31 G N 0.556 109.354 108.800 -0.003 0.000 2.132 31 G HA2 -0.256 3.705 3.960 0.002 0.000 0.234 31 G HA3 -0.256 3.705 3.960 0.002 0.000 0.234 31 G C 0.017 174.916 174.900 -0.002 0.000 0.989 31 G CA 0.463 45.562 45.100 -0.002 0.000 0.676 31 G HN 0.563 nan 8.290 nan 0.000 0.522 32 E N -0.016 120.182 120.200 -0.002 0.000 2.312 32 E HA 0.909 5.260 4.350 0.002 0.000 0.259 32 E C 0.601 177.200 176.600 -0.002 0.000 1.122 32 E CA 0.988 57.386 56.400 -0.002 0.000 0.922 32 E CB 0.722 30.420 29.700 -0.003 0.000 1.109 32 E HN 1.388 nan 8.360 nan 0.000 0.442 33 R N 0.000 120.499 120.500 -0.002 0.000 2.786 33 R HA 0.000 4.341 4.340 0.002 0.000 0.208 33 R CA 0.000 56.099 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