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 2d2c_1_G DATA FIRST_RESID 4 DATA SEQUENCE LVLGLVFATL GGLFYAAYQQ YKRPNEL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.874 176.870 0.007 0.000 1.165 4 L CA 0.000 54.842 54.840 0.004 0.000 0.813 4 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 5 V N 4.419 124.335 119.914 0.003 0.000 3.021 5 V HA 0.076 4.197 4.120 0.000 0.000 0.385 5 V C 1.354 177.455 176.094 0.013 0.000 1.303 5 V CA 0.018 62.321 62.300 0.005 0.000 1.471 5 V CB 0.100 31.917 31.823 -0.009 0.000 1.419 5 V HN 0.283 nan 8.190 nan 0.000 0.551 6 L N 0.700 121.937 121.223 0.023 0.000 2.179 6 L HA 0.166 4.506 4.340 0.000 0.000 0.208 6 L C 2.211 179.119 176.870 0.064 0.000 1.096 6 L CA 1.908 56.770 54.840 0.037 0.000 0.779 6 L CB -1.727 40.350 42.059 0.031 0.000 0.922 6 L HN 0.496 nan 8.230 nan 0.000 0.443 7 G N -0.652 108.182 108.800 0.056 0.000 2.673 7 G HA2 0.006 3.966 3.960 0.000 0.000 0.208 7 G HA3 0.006 3.966 3.960 0.000 0.000 0.208 7 G C 1.438 176.387 174.900 0.083 0.000 1.128 7 G CA -0.180 44.964 45.100 0.073 0.000 0.805 7 G HN 0.254 nan 8.290 nan 0.000 0.526 8 L N 2.725 123.978 121.223 0.051 0.000 2.693 8 L HA 0.131 4.471 4.340 0.000 0.000 0.242 8 L C 2.443 179.330 176.870 0.028 0.000 1.157 8 L CA -0.193 54.672 54.840 0.041 0.000 0.929 8 L CB -0.115 41.955 42.059 0.018 0.000 1.103 8 L HN 0.143 nan 8.230 nan 0.000 0.430 9 V N -2.403 117.538 119.914 0.046 0.000 2.214 9 V HA -0.277 3.843 4.120 0.000 0.000 0.244 9 V C 1.873 177.901 176.094 -0.111 0.000 1.045 9 V CA 1.790 64.059 62.300 -0.051 0.000 0.993 9 V CB -1.213 30.619 31.823 0.014 0.000 0.633 9 V HN 0.281 nan 8.190 nan 0.000 0.449 10 F N 1.313 121.264 119.950 0.002 0.000 2.569 10 F HA 0.526 5.053 4.527 0.000 0.000 0.295 10 F C 2.640 178.442 175.800 0.003 0.000 1.115 10 F CA 0.505 58.507 58.000 0.003 0.000 1.450 10 F CB -1.025 37.975 39.000 -0.000 0.000 1.107 10 F HN 0.182 nan 8.300 nan 0.000 0.563 11 A N 0.562 123.497 122.820 0.192 0.000 2.159 11 A HA -0.292 4.028 4.320 0.000 0.000 0.222 11 A C 2.271 179.904 177.584 0.081 0.000 1.163 11 A CA 2.369 54.471 52.037 0.108 0.000 0.664 11 A CB -1.483 17.562 19.000 0.075 0.000 0.803 11 A HN 0.476 nan 8.150 nan 0.000 0.470 12 T N -2.002 112.594 114.554 0.069 0.000 2.701 12 T HA -0.099 4.251 4.350 0.000 0.000 0.263 12 T C 1.842 176.575 174.700 0.056 0.000 1.040 12 T CA 1.199 63.320 62.100 0.034 0.000 1.147 12 T CB -0.458 68.406 68.868 -0.007 0.000 0.865 12 T HN 0.256 nan 8.240 nan 0.000 0.426 13 L N 1.706 122.984 121.223 0.092 0.000 2.109 13 L HA 0.165 4.505 4.340 0.000 0.000 0.207 13 L C 2.603 179.546 176.870 0.122 0.000 1.086 13 L CA 2.261 57.175 54.840 0.124 0.000 0.760 13 L CB -1.656 40.506 42.059 0.173 0.000 0.910 13 L HN 0.506 nan 8.230 nan 0.000 0.437 14 G N -0.582 108.270 108.800 0.087 0.000 2.394 14 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 14 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 14 G C 1.280 176.240 174.900 0.099 0.000 1.176 14 G CA 0.477 45.596 45.100 0.031 0.000 0.786 14 G HN 0.532 nan 8.290 nan 0.000 0.533 15 G N -0.059 108.803 108.800 0.103 0.000 3.295 15 G HA2 0.254 4.214 3.960 0.000 0.000 0.231 15 G HA3 0.254 4.214 3.960 0.000 0.000 0.231 15 G C 0.944 175.900 174.900 0.093 0.000 1.277 15 G CA 0.076 45.249 45.100 0.122 0.000 1.013 15 G HN 0.373 nan 8.290 nan 0.000 0.509 16 L N -1.860 119.425 121.223 0.104 0.000 2.993 16 L HA 0.434 4.775 4.340 0.000 0.000 0.264 16 L C 1.135 178.030 176.870 0.042 0.000 1.154 16 L CA 0.036 54.912 54.840 0.060 0.000 0.972 16 L CB -0.408 41.696 42.059 0.075 0.000 1.373 16 L HN 0.106 nan 8.230 nan 0.000 0.564 17 F N 0.501 120.321 119.950 -0.218 0.000 2.605 17 F HA -0.173 4.354 4.527 0.000 0.000 0.296 17 F C 2.214 177.317 175.800 -1.161 0.000 1.146 17 F CA 0.577 58.365 58.000 -0.354 0.000 1.478 17 F CB -0.909 38.137 39.000 0.076 0.000 1.107 17 F HN 0.226 nan 8.300 nan 0.000 0.600 18 Y N 0.645 120.116 120.300 -1.382 0.000 2.073 18 Y HA -0.457 4.093 4.550 0.000 0.000 0.270 18 Y C 2.442 177.889 175.900 -0.755 0.000 1.226 18 Y CA 2.121 59.436 58.100 -1.309 0.000 1.117 18 Y CB -0.781 37.409 38.460 -0.449 0.000 0.939 18 Y HN 0.062 nan 8.280 nan 0.000 0.504 19 A N 0.305 122.932 122.820 -0.322 0.000 1.881 19 A HA -0.336 3.984 4.320 0.000 0.000 0.219 19 A C 2.505 179.854 177.584 -0.392 0.000 1.215 19 A CA 3.165 55.048 52.037 -0.256 0.000 0.648 19 A CB -1.866 17.020 19.000 -0.190 0.000 0.832 19 A HN 0.806 nan 8.150 nan 0.000 0.455 20 A N -1.007 121.580 122.820 -0.388 0.000 1.881 20 A HA -0.241 4.079 4.320 0.000 0.000 0.219 20 A C 2.035 178.941 177.584 -1.129 0.000 1.215 20 A CA 2.178 54.059 52.037 -0.260 0.000 0.648 20 A CB -1.280 17.823 19.000 0.173 0.000 0.832 20 A HN 0.719 nan 8.150 nan 0.000 0.455 21 Y N 0.262 119.720 120.300 -1.405 0.000 2.271 21 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 21 Y C 2.610 177.782 175.900 -1.214 0.000 1.189 21 Y CA 1.245 58.321 58.100 -1.708 0.000 1.229 21 Y CB -1.201 36.828 38.460 -0.719 0.000 0.973 21 Y HN 0.410 nan 8.280 nan 0.000 0.537 22 Q N 0.230 119.608 119.800 -0.703 0.000 2.083 22 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 22 Q C 1.841 177.691 176.000 -0.250 0.000 0.969 22 Q CA 1.022 56.586 55.803 -0.398 0.000 0.838 22 Q CB -0.631 27.945 28.738 -0.270 0.000 0.900 22 Q HN 0.618 nan 8.270 nan 0.000 0.436 23 Q N -0.270 119.376 119.800 -0.255 0.000 2.547 23 Q HA -0.034 4.306 4.340 0.000 0.000 0.217 23 Q C 1.012 177.162 176.000 0.249 0.000 0.978 23 Q CA 0.341 56.140 55.803 -0.007 0.000 0.962 23 Q CB -0.025 28.733 28.738 0.033 0.000 0.990 23 Q HN 0.560 nan 8.270 nan 0.000 0.538 24 Y N 0.053 120.346 120.300 -0.012 0.000 2.436 24 Y HA 0.073 4.623 4.550 0.000 0.000 0.288 24 Y C 0.665 176.555 175.900 -0.018 0.000 1.112 24 Y CA -0.293 57.800 58.100 -0.012 0.000 1.220 24 Y CB 0.518 38.969 38.460 -0.015 0.000 1.073 24 Y HN -0.079 nan 8.280 nan 0.000 0.552 25 K N 2.140 122.613 120.400 0.121 0.000 2.278 25 K HA 0.060 4.380 4.320 0.000 0.000 0.237 25 K C 0.338 176.964 176.600 0.044 0.000 1.229 25 K CA -0.199 56.122 56.287 0.056 0.000 1.155 25 K CB 0.303 32.812 32.500 0.015 0.000 1.590 25 K HN 0.314 nan 8.250 nan 0.000 0.290 26 R N 0.059 120.594 120.500 0.058 0.000 2.123 26 R HA 0.097 4.437 4.340 0.000 0.000 0.209 26 R C -1.215 175.101 176.300 0.026 0.000 1.078 26 R CA -0.325 55.801 56.100 0.043 0.000 1.028 26 R CB -2.364 27.969 30.300 0.056 0.000 0.939 26 R HN 0.278 nan 8.270 nan 0.000 0.463 27 P HA -0.022 nan 4.420 nan 0.000 0.271 27 P C -0.845 176.462 177.300 0.011 0.000 1.197 27 P CA 0.468 63.577 63.100 0.015 0.000 0.777 27 P CB 0.298 32.006 31.700 0.013 0.000 0.827 28 N N 0.575 119.280 118.700 0.008 0.000 4.430 28 N HA -0.051 4.689 4.740 0.000 0.000 0.181 28 N C 0.595 176.109 175.510 0.005 0.000 1.061 28 N CA -0.137 52.917 53.050 0.006 0.000 1.089 28 N CB 1.022 39.513 38.487 0.006 0.000 1.586 28 N HN 0.592 nan 8.380 nan 0.000 0.881 29 E N 3.794 123.996 120.200 0.004 0.000 2.028 29 E HA 0.009 4.359 4.350 0.000 0.000 0.190 29 E C 0.740 177.341 176.600 0.003 0.000 0.984 29 E CA 0.488 56.890 56.400 0.003 0.000 0.800 29 E CB -0.126 29.575 29.700 0.003 0.000 0.758 29 E HN 0.443 nan 8.360 nan 0.000 0.448 30 L N 0.000 121.225 121.223 0.003 0.000 2.949 30 L HA 0.000 4.340 4.340 0.000 0.000 0.249 30 L CA 0.000 54.842 54.840 0.002 0.000 0.813 30 L CB 0.000 42.061 42.059 0.003 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502