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 3bvd_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEKPKGALAV ILVLTLTILV FWLGVYAVFF ARG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 E N 1.208 121.406 120.200 -0.003 0.000 2.081 3 E HA 0.262 4.612 4.350 -0.000 0.000 0.281 3 E C -1.221 175.377 176.600 -0.003 0.000 0.986 3 E CA -0.515 55.883 56.400 -0.003 0.000 0.796 3 E CB 0.936 30.635 29.700 -0.003 0.000 1.085 3 E HN 0.350 nan 8.360 nan 0.000 0.398 4 K N 3.259 123.657 120.400 -0.003 0.000 6.568 4 K HA -0.081 4.239 4.320 -0.000 0.000 0.743 4 K C -2.490 174.108 176.600 -0.003 0.000 1.943 4 K CA -0.193 56.092 56.287 -0.004 0.000 1.677 4 K CB -0.159 32.339 32.500 -0.003 0.000 1.940 4 K HN 0.424 nan 8.250 nan 0.000 0.318 5 P HA 0.009 nan 4.420 nan 0.000 0.241 5 P C 0.051 177.348 177.300 -0.004 0.000 1.760 5 P CA -0.001 63.097 63.100 -0.004 0.000 1.081 5 P CB 0.114 31.811 31.700 -0.005 0.000 1.975 6 K N 0.610 121.009 120.400 -0.003 0.000 2.283 6 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 6 K C 2.076 178.674 176.600 -0.002 0.000 1.048 6 K CA 1.299 57.584 56.287 -0.002 0.000 0.948 6 K CB -0.273 32.226 32.500 -0.002 0.000 0.742 6 K HN 0.370 nan 8.250 nan 0.000 0.458 7 G N 1.498 110.297 108.800 -0.002 0.000 2.439 7 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.212 7 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.212 7 G C 1.672 176.571 174.900 -0.002 0.000 1.199 7 G CA 0.570 45.669 45.100 -0.001 0.000 0.807 7 G HN 0.295 nan 8.290 nan 0.000 0.537 8 A N 0.367 123.185 122.820 -0.003 0.000 2.019 8 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 8 A C 2.402 179.983 177.584 -0.005 0.000 1.164 8 A CA 1.078 53.112 52.037 -0.004 0.000 0.644 8 A CB -0.346 18.651 19.000 -0.005 0.000 0.805 8 A HN 0.359 nan 8.150 nan 0.000 0.449 9 L N -0.938 120.282 121.223 -0.005 0.000 2.005 9 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 9 L C 3.096 179.963 176.870 -0.004 0.000 1.072 9 L CA 1.162 55.998 54.840 -0.006 0.000 0.744 9 L CB -0.521 41.535 42.059 -0.005 0.000 0.895 9 L HN 0.412 nan 8.230 nan 0.000 0.433 10 A N -0.614 122.205 122.820 -0.002 0.000 2.024 10 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 10 A C 2.305 179.889 177.584 0.001 0.000 1.164 10 A CA 1.623 53.660 52.037 -0.000 0.000 0.643 10 A CB -0.735 18.266 19.000 0.001 0.000 0.806 10 A HN 0.230 nan 8.150 nan 0.000 0.451 11 V N 0.547 120.460 119.914 -0.001 0.000 2.307 11 V HA -0.249 3.870 4.120 -0.000 0.000 0.245 11 V C 2.323 178.414 176.094 -0.004 0.000 1.045 11 V CA 2.095 64.394 62.300 -0.002 0.000 1.024 11 V CB -0.804 31.017 31.823 -0.003 0.000 0.651 11 V HN 0.759 nan 8.190 nan 0.000 0.449 12 I N -2.017 118.549 120.570 -0.007 0.000 3.291 12 I HA -0.017 4.153 4.170 -0.000 0.000 0.279 12 I C 1.975 178.087 176.117 -0.008 0.000 1.294 12 I CA 1.132 62.426 61.300 -0.010 0.000 1.428 12 I CB -0.735 37.257 38.000 -0.014 0.000 1.070 12 I HN 0.098 nan 8.210 nan 0.000 0.478 13 L N 0.515 121.735 121.223 -0.004 0.000 2.044 13 L HA -0.015 4.324 4.340 -0.000 0.000 0.205 13 L C 2.564 179.438 176.870 0.005 0.000 1.075 13 L CA 1.490 56.330 54.840 -0.001 0.000 0.747 13 L CB -0.450 41.609 42.059 0.001 0.000 0.903 13 L HN 0.207 nan 8.230 nan 0.000 0.435 14 V N 0.273 120.192 119.914 0.008 0.000 2.287 14 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 14 V C 2.640 178.744 176.094 0.017 0.000 1.053 14 V CA 1.788 64.098 62.300 0.016 0.000 1.027 14 V CB -0.581 31.251 31.823 0.015 0.000 0.646 14 V HN 0.416 nan 8.190 nan 0.000 0.447 15 L N -0.140 121.085 121.223 0.004 0.000 2.012 15 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 15 L C 2.450 179.318 176.870 -0.004 0.000 1.073 15 L CA 2.620 57.455 54.840 -0.007 0.000 0.748 15 L CB -1.022 41.026 42.059 -0.019 0.000 0.891 15 L HN 0.347 nan 8.230 nan 0.000 0.431 16 T N -0.087 114.464 114.554 -0.004 0.000 2.708 16 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 16 T C 1.933 176.642 174.700 0.016 0.000 1.037 16 T CA 1.922 64.018 62.100 -0.006 0.000 1.146 16 T CB -0.351 68.509 68.868 -0.014 0.000 0.865 16 T HN 0.316 nan 8.240 nan 0.000 0.435 17 L N 0.716 121.955 121.223 0.027 0.000 2.201 17 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 17 L C 2.779 179.702 176.870 0.088 0.000 1.105 17 L CA 1.010 55.880 54.840 0.049 0.000 0.775 17 L CB -0.804 41.280 42.059 0.042 0.000 0.913 17 L HN 0.332 nan 8.230 nan 0.000 0.440 18 T N -0.167 114.440 114.554 0.090 0.000 2.732 18 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 18 T C 1.997 176.815 174.700 0.197 0.000 1.040 18 T CA 0.791 62.984 62.100 0.156 0.000 1.145 18 T CB -0.026 68.896 68.868 0.090 0.000 0.866 18 T HN 0.073 nan 8.240 nan 0.000 0.427 19 I N 1.304 121.924 120.570 0.083 0.000 2.248 19 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 19 I C 2.347 178.587 176.117 0.205 0.000 1.107 19 I CA 1.457 62.812 61.300 0.092 0.000 1.373 19 I CB -0.976 37.031 38.000 0.011 0.000 1.055 19 I HN 0.268 nan 8.210 nan 0.000 0.418 20 L N -0.297 121.018 121.223 0.152 0.000 2.005 20 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 20 L C 2.650 179.659 176.870 0.231 0.000 1.072 20 L CA 0.889 55.826 54.840 0.161 0.000 0.744 20 L CB -0.649 41.458 42.059 0.080 0.000 0.895 20 L HN -0.002 nan 8.230 nan 0.000 0.433 21 V N -0.573 119.466 119.914 0.208 0.000 2.332 21 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 21 V C 2.298 178.507 176.094 0.192 0.000 1.055 21 V CA 1.891 64.294 62.300 0.172 0.000 1.038 21 V CB -0.589 31.311 31.823 0.128 0.000 0.651 21 V HN 0.203 nan 8.190 nan 0.000 0.450 22 F N -1.321 118.698 119.950 0.115 0.000 2.095 22 F HA -0.217 4.310 4.527 0.000 0.000 0.298 22 F C 2.163 178.048 175.800 0.142 0.000 1.104 22 F CA 2.336 60.403 58.000 0.112 0.000 1.232 22 F CB -0.478 38.590 39.000 0.113 0.000 0.987 22 F HN 0.186 nan 8.300 nan 0.000 0.475 23 W N -0.375 121.063 121.300 0.231 0.000 2.441 23 W HA -0.109 4.551 4.660 -0.001 0.000 0.302 23 W C 2.047 178.643 176.519 0.128 0.000 1.191 23 W CA 0.823 58.255 57.345 0.145 0.000 1.327 23 W CB -0.346 29.157 29.460 0.072 0.000 1.128 23 W HN -0.156 nan 8.180 nan 0.000 0.522 24 L N 0.496 121.971 121.223 0.421 0.000 2.046 24 L HA -0.030 4.309 4.340 -0.000 0.000 0.208 24 L C 2.633 179.621 176.870 0.197 0.000 1.077 24 L CA 2.270 57.289 54.840 0.300 0.000 0.747 24 L CB -1.745 40.444 42.059 0.218 0.000 0.896 24 L HN 0.152 nan 8.230 nan 0.000 0.432 25 G N -1.431 107.446 108.800 0.128 0.000 2.450 25 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 25 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 25 G C 1.573 176.496 174.900 0.037 0.000 1.130 25 G CA 1.159 46.291 45.100 0.054 0.000 0.760 25 G HN 0.318 nan 8.290 nan 0.000 0.557 26 V N -0.999 118.925 119.914 0.018 0.000 2.878 26 V HA 0.031 4.151 4.120 -0.000 0.000 0.250 26 V C 2.102 178.210 176.094 0.023 0.000 1.075 26 V CA 0.672 62.962 62.300 -0.017 0.000 1.096 26 V CB -0.424 31.351 31.823 -0.080 0.000 0.724 26 V HN 0.410 nan 8.190 nan 0.000 0.467 27 Y N 1.610 121.827 120.300 -0.139 0.000 2.224 27 Y HA -0.189 4.360 4.550 -0.000 0.000 0.289 27 Y C 2.404 178.446 175.900 0.236 0.000 1.146 27 Y CA 1.390 59.477 58.100 -0.022 0.000 1.182 27 Y CB -0.310 38.120 38.460 -0.049 0.000 0.983 27 Y HN 0.192 nan 8.280 nan 0.000 0.524 28 A N -1.320 121.653 122.820 0.255 0.000 1.969 28 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 28 A C 2.267 179.935 177.584 0.139 0.000 1.169 28 A CA 1.769 53.914 52.037 0.181 0.000 0.635 28 A CB -1.021 18.054 19.000 0.125 0.000 0.810 28 A HN 0.289 nan 8.150 nan 0.000 0.445 29 V N -1.558 118.418 119.914 0.102 0.000 2.535 29 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 29 V C 2.166 178.282 176.094 0.038 0.000 1.045 29 V CA 1.521 63.852 62.300 0.052 0.000 1.058 29 V CB -0.879 30.957 31.823 0.022 0.000 0.689 29 V HN 0.624 nan 8.190 nan 0.000 0.461 30 F N 0.605 120.493 119.950 -0.104 0.000 2.120 30 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 30 F C 1.948 177.580 175.800 -0.280 0.000 1.095 30 F CA 1.866 59.733 58.000 -0.221 0.000 1.249 30 F CB -0.309 38.492 39.000 -0.333 0.000 0.995 30 F HN 0.153 nan 8.300 nan 0.000 0.480 31 F N -0.167 119.716 119.950 -0.112 0.000 2.456 31 F HA 0.051 4.577 4.527 -0.000 0.000 0.298 31 F C 2.394 178.101 175.800 -0.156 0.000 1.104 31 F CA 0.856 58.759 58.000 -0.162 0.000 1.435 31 F CB -0.826 38.114 39.000 -0.100 0.000 1.078 31 F HN 0.050 nan 8.300 nan 0.000 0.546 32 A N 0.163 122.997 122.820 0.025 0.000 1.929 32 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 32 A C 2.168 179.695 177.584 -0.095 0.000 1.176 32 A CA 1.048 53.075 52.037 -0.017 0.000 0.628 32 A CB -0.414 18.582 19.000 -0.006 0.000 0.816 32 A HN 0.292 nan 8.150 nan 0.000 0.444 33 R N -0.141 120.256 120.500 -0.172 0.000 2.275 33 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 33 R C 1.333 177.444 176.300 -0.315 0.000 0.989 33 R CA 0.206 56.175 56.100 -0.219 0.000 1.016 33 R CB -0.174 29.990 30.300 -0.227 0.000 0.918 33 R HN 0.463 nan 8.270 nan 0.000 0.473 34 G N 0.000 108.551 108.800 -0.415 0.000 5.446 34 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 34 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 34 G CA 0.000 44.809 45.100 -0.485 0.000 0.502 34 G HN 0.000 nan 8.290 nan 0.000 0.925