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 2r2v_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKLKQVADKL EEVASKLYHN ANELARVAKL LGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 1.669 122.069 120.400 0.000 0.000 5.829 2 K HA -0.094 4.220 4.320 -0.009 0.000 0.459 2 K C 0.371 176.971 176.600 -0.000 0.000 1.139 2 K CA 0.262 56.549 56.287 0.000 0.000 1.349 2 K CB -1.387 31.113 32.500 0.000 0.000 1.801 2 K HN 0.440 nan 8.250 nan 0.000 0.385 3 L N 1.580 122.803 121.223 -0.001 0.000 2.129 3 L HA -0.280 4.055 4.340 -0.009 0.000 0.212 3 L C 2.151 179.020 176.870 -0.001 0.000 1.087 3 L CA 1.620 56.459 54.840 -0.001 0.000 0.757 3 L CB -0.227 41.831 42.059 -0.001 0.000 0.896 3 L HN 0.504 nan 8.230 nan 0.000 0.434 4 K N -0.468 119.931 120.400 -0.001 0.000 2.097 4 K HA -0.214 4.101 4.320 -0.009 0.000 0.206 4 K C 2.157 178.756 176.600 -0.001 0.000 1.049 4 K CA 1.268 57.554 56.287 -0.002 0.000 0.933 4 K CB -0.099 32.400 32.500 -0.002 0.000 0.717 4 K HN 0.395 nan 8.250 nan 0.000 0.442 5 Q N 0.313 120.113 119.800 -0.000 0.000 2.084 5 Q HA -0.136 4.198 4.340 -0.009 0.000 0.202 5 Q C 2.150 178.151 176.000 0.001 0.000 0.978 5 Q CA 1.250 57.054 55.803 0.001 0.000 0.844 5 Q CB 0.050 28.788 28.738 0.001 0.000 0.898 5 Q HN 0.114 nan 8.270 nan 0.000 0.426 6 V N 0.783 120.697 119.914 0.001 0.000 2.343 6 V HA -0.299 3.815 4.120 -0.009 0.000 0.247 6 V C 2.267 178.361 176.094 0.000 0.000 1.051 6 V CA 1.860 64.161 62.300 0.001 0.000 1.036 6 V CB -0.989 30.835 31.823 0.001 0.000 0.654 6 V HN 0.403 nan 8.190 nan 0.000 0.451 7 A N -0.142 122.677 122.820 -0.001 0.000 1.908 7 A HA -0.272 4.042 4.320 -0.009 0.000 0.218 7 A C 2.009 179.591 177.584 -0.003 0.000 1.181 7 A CA 2.106 54.142 52.037 -0.003 0.000 0.627 7 A CB -0.691 18.307 19.000 -0.004 0.000 0.818 7 A HN 0.532 nan 8.150 nan 0.000 0.445 8 D N -0.505 119.894 120.400 -0.001 0.000 2.123 8 D HA -0.153 4.482 4.640 -0.009 0.000 0.196 8 D C 1.936 178.238 176.300 0.003 0.000 0.992 8 D CA 1.724 55.724 54.000 -0.000 0.000 0.833 8 D CB -0.170 40.631 40.800 0.001 0.000 0.954 8 D HN 0.430 nan 8.370 nan 0.000 0.455 9 K N 0.763 121.165 120.400 0.004 0.000 2.025 9 K HA -0.025 4.289 4.320 -0.009 0.000 0.207 9 K C 2.153 178.757 176.600 0.007 0.000 1.049 9 K CA 0.807 57.098 56.287 0.007 0.000 0.933 9 K CB -0.515 31.989 32.500 0.006 0.000 0.714 9 K HN 0.119 nan 8.250 nan 0.000 0.438 10 L N 0.412 121.637 121.223 0.004 0.000 2.083 10 L HA -0.143 4.192 4.340 -0.009 0.000 0.209 10 L C 2.420 179.290 176.870 0.001 0.000 1.083 10 L CA 1.487 56.329 54.840 0.003 0.000 0.752 10 L CB -0.481 41.578 42.059 -0.000 0.000 0.899 10 L HN 0.281 nan 8.230 nan 0.000 0.433 11 E N 0.580 120.779 120.200 -0.003 0.000 2.077 11 E HA -0.268 4.076 4.350 -0.009 0.000 0.193 11 E C 2.078 178.678 176.600 0.000 0.000 0.989 11 E CA 1.374 57.769 56.400 -0.009 0.000 0.800 11 E CB -0.012 29.680 29.700 -0.013 0.000 0.746 11 E HN 0.375 nan 8.360 nan 0.000 0.452 12 E N -0.400 119.807 120.200 0.011 0.000 2.077 12 E HA -0.162 4.182 4.350 -0.009 0.000 0.193 12 E C 1.985 178.608 176.600 0.037 0.000 0.989 12 E CA 1.538 57.954 56.400 0.027 0.000 0.800 12 E CB 0.096 29.811 29.700 0.025 0.000 0.746 12 E HN 0.217 nan 8.360 nan 0.000 0.452 13 V N 1.407 121.338 119.914 0.028 0.000 2.343 13 V HA -0.249 3.866 4.120 -0.009 0.000 0.247 13 V C 2.561 178.676 176.094 0.035 0.000 1.051 13 V CA 1.701 64.021 62.300 0.032 0.000 1.036 13 V CB -0.925 30.911 31.823 0.023 0.000 0.654 13 V HN 0.396 nan 8.190 nan 0.000 0.451 14 A N -0.248 122.584 122.820 0.019 0.000 1.917 14 A HA -0.252 4.063 4.320 -0.009 0.000 0.219 14 A C 2.505 180.101 177.584 0.021 0.000 1.182 14 A CA 2.499 54.542 52.037 0.010 0.000 0.633 14 A CB -0.777 18.211 19.000 -0.019 0.000 0.819 14 A HN 0.499 nan 8.150 nan 0.000 0.448 15 S N -0.668 115.043 115.700 0.018 0.000 2.383 15 S HA -0.114 4.351 4.470 -0.009 0.000 0.227 15 S C 1.966 176.661 174.600 0.158 0.000 1.026 15 S CA 1.498 59.721 58.200 0.037 0.000 0.981 15 S CB -0.197 63.041 63.200 0.063 0.000 0.818 15 S HN 0.621 nan 8.310 nan 0.000 0.472 16 K N 0.938 121.431 120.400 0.156 0.000 2.026 16 K HA 0.006 4.320 4.320 -0.009 0.000 0.208 16 K C 1.990 178.673 176.600 0.139 0.000 1.048 16 K CA 1.032 57.423 56.287 0.173 0.000 0.929 16 K CB -0.336 32.226 32.500 0.104 0.000 0.713 16 K HN 0.292 nan 8.250 nan 0.000 0.439 17 L N -0.142 121.138 121.223 0.097 0.000 2.083 17 L HA -0.218 4.116 4.340 -0.009 0.000 0.209 17 L C 2.466 179.385 176.870 0.081 0.000 1.083 17 L CA 1.294 56.179 54.840 0.074 0.000 0.752 17 L CB -0.537 41.555 42.059 0.056 0.000 0.899 17 L HN 0.246 nan 8.230 nan 0.000 0.433 18 Y N 0.245 120.499 120.300 -0.077 0.000 2.128 18 Y HA -0.332 4.222 4.550 0.006 0.000 0.284 18 Y C 2.899 178.709 175.900 -0.150 0.000 1.154 18 Y CA 1.876 59.883 58.100 -0.154 0.000 1.149 18 Y CB -0.151 38.145 38.460 -0.273 0.000 0.976 18 Y HN 0.197 nan 8.280 nan 0.000 0.505 19 H N -0.050 119.026 119.070 0.011 0.000 2.389 19 H HA -0.116 4.431 4.556 -0.015 0.000 0.299 19 H C 1.853 177.127 175.328 -0.089 0.000 1.081 19 H CA 1.675 57.665 56.048 -0.097 0.000 1.345 19 H CB -0.615 29.157 29.762 0.016 0.000 1.393 19 H HN 0.575 nan 8.280 nan 0.000 0.520 20 N N 0.484 119.229 118.700 0.074 0.000 2.104 20 N HA -0.131 4.604 4.740 -0.009 0.000 0.190 20 N C 2.115 177.615 175.510 -0.017 0.000 1.024 20 N CA 0.989 54.056 53.050 0.028 0.000 0.853 20 N CB 0.005 38.512 38.487 0.034 0.000 1.008 20 N HN 0.246 nan 8.380 nan 0.000 0.424 21 A N 1.346 124.138 122.820 -0.046 0.000 1.930 21 A HA -0.105 4.209 4.320 -0.009 0.000 0.217 21 A C 1.907 179.432 177.584 -0.098 0.000 1.175 21 A CA 1.199 53.198 52.037 -0.063 0.000 0.627 21 A CB -0.318 18.646 19.000 -0.060 0.000 0.815 21 A HN 0.213 nan 8.150 nan 0.000 0.443 22 N N -0.107 118.490 118.700 -0.171 0.000 2.120 22 N HA -0.167 4.568 4.740 -0.009 0.000 0.188 22 N C 1.712 177.171 175.510 -0.085 0.000 1.024 22 N CA 1.542 54.489 53.050 -0.172 0.000 0.852 22 N CB -0.463 37.863 38.487 -0.269 0.000 1.003 22 N HN 0.748 nan 8.380 nan 0.000 0.424 23 E N 0.732 120.899 120.200 -0.056 0.000 2.058 23 E HA -0.121 4.223 4.350 -0.009 0.000 0.194 23 E C 2.056 178.640 176.600 -0.027 0.000 0.997 23 E CA 0.715 57.097 56.400 -0.030 0.000 0.801 23 E CB -0.071 29.621 29.700 -0.013 0.000 0.746 23 E HN 0.247 nan 8.360 nan 0.000 0.450 24 L N 0.173 121.380 121.223 -0.028 0.000 2.046 24 L HA -0.176 4.159 4.340 -0.009 0.000 0.208 24 L C 2.607 179.463 176.870 -0.024 0.000 1.077 24 L CA 1.090 55.918 54.840 -0.021 0.000 0.747 24 L CB -0.397 41.651 42.059 -0.018 0.000 0.896 24 L HN 0.235 nan 8.230 nan 0.000 0.432 25 A N -0.068 122.732 122.820 -0.033 0.000 1.908 25 A HA -0.248 4.067 4.320 -0.009 0.000 0.218 25 A C 2.336 179.905 177.584 -0.026 0.000 1.181 25 A CA 1.721 53.739 52.037 -0.031 0.000 0.627 25 A CB -0.514 18.460 19.000 -0.044 0.000 0.818 25 A HN 0.353 nan 8.150 nan 0.000 0.445 26 R N -0.835 119.648 120.500 -0.029 0.000 2.075 26 R HA -0.057 4.277 4.340 -0.009 0.000 0.232 26 R C 2.051 178.341 176.300 -0.016 0.000 1.126 26 R CA 1.393 57.480 56.100 -0.022 0.000 0.963 26 R CB -0.514 29.772 30.300 -0.023 0.000 0.858 26 R HN 0.418 nan 8.270 nan 0.000 0.435 27 V N 1.074 120.978 119.914 -0.016 0.000 2.343 27 V HA -0.225 3.889 4.120 -0.009 0.000 0.247 27 V C 2.477 178.565 176.094 -0.010 0.000 1.051 27 V CA 1.912 64.205 62.300 -0.012 0.000 1.036 27 V CB -0.732 31.084 31.823 -0.011 0.000 0.654 27 V HN 0.380 nan 8.190 nan 0.000 0.451 28 A N -0.558 122.256 122.820 -0.011 0.000 1.908 28 A HA -0.254 4.061 4.320 -0.009 0.000 0.218 28 A C 2.354 179.933 177.584 -0.009 0.000 1.181 28 A CA 2.006 54.037 52.037 -0.009 0.000 0.627 28 A CB -0.474 18.520 19.000 -0.010 0.000 0.818 28 A HN 0.472 nan 8.150 nan 0.000 0.445 29 K N -1.038 119.356 120.400 -0.010 0.000 2.032 29 K HA -0.146 4.168 4.320 -0.009 0.000 0.209 29 K C 1.947 178.542 176.600 -0.007 0.000 1.048 29 K CA 1.583 57.865 56.287 -0.009 0.000 0.927 29 K CB -0.418 32.076 32.500 -0.010 0.000 0.712 29 K HN 0.399 nan 8.250 nan 0.000 0.441 30 L N 1.277 122.495 121.223 -0.008 0.000 2.079 30 L HA -0.172 4.162 4.340 -0.009 0.000 0.210 30 L C 2.093 178.960 176.870 -0.005 0.000 1.081 30 L CA 1.267 56.104 54.840 -0.006 0.000 0.752 30 L CB -0.205 41.850 42.059 -0.007 0.000 0.896 30 L HN 0.160 nan 8.230 nan 0.000 0.433 31 L N -1.266 119.954 121.223 -0.005 0.000 2.362 31 L HA -0.104 4.231 4.340 -0.009 0.000 0.219 31 L C 2.328 179.195 176.870 -0.004 0.000 1.134 31 L CA 0.784 55.622 54.840 -0.004 0.000 0.807 31 L CB -0.903 41.153 42.059 -0.005 0.000 0.927 31 L HN 0.400 nan 8.230 nan 0.000 0.447 32 G N -0.710 108.088 108.800 -0.004 0.000 2.394 32 G HA2 -0.133 3.821 3.960 -0.009 0.000 0.215 32 G HA3 -0.133 3.821 3.960 -0.009 0.000 0.215 32 G C 0.752 175.650 174.900 -0.003 0.000 1.165 32 G CA 0.041 45.139 45.100 -0.004 0.000 0.784 32 G HN 0.251 nan 8.290 nan 0.000 0.535 33 E N 0.000 120.198 120.200 -0.003 0.000 2.725 33 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 33 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 33 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 33 E HN 0.000 nan 8.360 nan 0.000 0.440