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 1edp_1_A DATA FIRST_RESID 1 DATA SEQUENCE cScSSLMDKE cVYFcHL 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 c HA 0.000 4.585 4.570 0.024 0.000 0.325 1 c C 0.000 174.103 174.090 0.021 0.000 1.270 1 c CA 0.000 56.343 56.329 0.023 0.000 1.963 1 c CB 0.000 42.526 42.510 0.028 0.000 2.134 2 S N 4.610 120.321 115.700 0.019 0.000 2.570 2 S HA 0.182 4.657 4.470 0.008 0.000 0.270 2 S C -1.586 173.011 174.600 -0.005 0.000 1.149 2 S CA -0.360 57.844 58.200 0.007 0.000 0.837 2 S CB 1.207 64.407 63.200 0.001 0.000 1.124 2 S HN -0.025 8.299 8.310 0.025 0.000 0.465 3 c N 0.863 119.448 118.600 -0.024 0.000 2.564 3 c HA 0.161 4.687 4.570 -0.073 0.000 0.381 3 c C 1.281 175.340 174.090 -0.051 0.000 1.297 3 c CA -0.923 55.370 56.329 -0.060 0.000 1.846 3 c CB 1.473 43.928 42.510 -0.091 0.000 2.198 3 c HN 0.112 8.331 8.230 -0.019 0.000 0.507 4 S N 1.517 117.177 115.700 -0.066 0.000 2.345 4 S HA -0.113 4.334 4.470 -0.038 0.000 0.220 4 S C 0.176 174.752 174.600 -0.039 0.000 1.031 4 S CA 2.145 60.316 58.200 -0.049 0.000 0.996 4 S CB 0.443 63.611 63.200 -0.054 0.000 0.882 4 S HN 0.515 8.769 8.310 -0.093 0.000 0.445 5 S N 1.542 117.215 115.700 -0.045 0.000 2.622 5 S HA 0.111 4.566 4.470 -0.026 0.000 0.283 5 S C -0.977 173.604 174.600 -0.031 0.000 1.197 5 S CA -0.866 57.314 58.200 -0.033 0.000 1.146 5 S CB 0.977 64.158 63.200 -0.031 0.000 1.007 5 S HN -0.038 8.236 8.310 -0.061 0.000 0.478 6 L N 5.557 126.766 121.223 -0.024 0.000 2.189 6 L HA -0.374 3.955 4.340 -0.019 0.000 0.214 6 L C 1.256 178.118 176.870 -0.013 0.000 1.097 6 L CA 2.833 57.663 54.840 -0.018 0.000 0.764 6 L CB 0.157 42.209 42.059 -0.013 0.000 0.900 6 L HN 0.786 9.003 8.230 -0.022 0.000 0.436 7 M N -2.691 116.901 119.600 -0.013 0.000 2.080 7 M HA -0.294 4.182 4.480 -0.007 0.000 0.260 7 M C -0.165 176.131 176.300 -0.007 0.000 1.068 7 M CA 2.473 57.767 55.300 -0.009 0.000 1.109 7 M CB -0.205 32.389 32.600 -0.010 0.000 1.342 7 M HN -0.306 7.931 8.290 -0.016 0.044 0.405 8 D N -0.500 119.894 120.400 -0.011 0.000 2.359 8 D HA -0.109 4.530 4.640 -0.003 0.000 0.273 8 D C 0.591 176.895 176.300 0.007 0.000 1.362 8 D CA 1.157 55.153 54.000 -0.007 0.000 1.010 8 D CB -0.855 39.932 40.800 -0.021 0.000 1.090 8 D HN -0.360 8.000 8.370 -0.017 0.000 0.521 9 K N 4.305 124.716 120.400 0.019 0.000 2.173 9 K HA -0.438 3.899 4.320 0.029 0.000 0.207 9 K C 1.888 178.544 176.600 0.094 0.000 1.046 9 K CA 3.547 59.857 56.287 0.039 0.000 0.929 9 K CB -0.182 32.337 32.500 0.032 0.000 0.720 9 K HN -0.070 8.166 8.250 0.011 0.021 0.453 10 E N -0.455 119.800 120.200 0.092 0.000 2.058 10 E HA -0.286 4.211 4.350 0.246 0.000 0.194 10 E C 1.980 178.708 176.600 0.213 0.000 0.997 10 E CA 3.088 59.592 56.400 0.174 0.000 0.801 10 E CB -0.233 29.527 29.700 0.099 0.000 0.746 10 E HN 0.257 8.620 8.360 0.052 0.029 0.450 11 c N -2.439 116.181 118.600 0.032 0.000 2.419 11 c HA -0.150 4.245 4.570 -0.290 0.000 0.283 11 c C 2.119 176.221 174.090 0.020 0.000 1.373 11 c CA 2.525 58.802 56.329 -0.087 0.000 1.781 11 c CB -2.000 40.441 42.510 -0.115 0.000 1.886 11 c HN -0.115 8.021 8.230 0.012 0.101 0.520 12 V N 0.637 120.590 119.914 0.066 0.000 2.300 12 V HA -0.302 3.825 4.120 0.012 0.000 0.241 12 V C 1.164 177.273 176.094 0.025 0.000 1.034 12 V CA 3.270 65.589 62.300 0.033 0.000 1.021 12 V CB -0.126 31.697 31.823 -0.000 0.000 0.662 12 V HN -0.847 7.204 8.190 0.076 0.184 0.458 13 Y N 0.927 121.245 120.300 0.029 0.000 2.173 13 Y HA -0.439 3.972 4.550 -0.231 0.000 0.282 13 Y C 1.120 177.122 175.900 0.170 0.000 1.192 13 Y CA 2.768 60.878 58.100 0.018 0.000 1.176 13 Y CB -0.398 38.107 38.460 0.075 0.000 0.969 13 Y HN -0.238 8.175 8.280 0.223 0.000 0.519 14 F N -0.496 119.004 119.950 -0.750 0.000 2.021 14 F HA -0.465 3.468 4.527 -0.991 0.000 0.297 14 F C 1.984 177.580 175.800 -0.340 0.000 1.152 14 F CA 3.464 61.089 58.000 -0.625 0.000 1.201 14 F CB -0.082 38.766 39.000 -0.254 0.000 0.951 14 F HN -0.523 7.832 8.300 0.131 0.023 0.504 15 c N -4.381 114.241 118.600 0.036 0.000 2.468 15 c HA -0.192 4.386 4.570 0.013 0.000 0.277 15 c C -0.012 174.118 174.090 0.066 0.000 1.400 15 c CA 0.429 56.776 56.329 0.029 0.000 1.770 15 c CB -0.634 41.903 42.510 0.044 0.000 1.905 15 c HN -0.047 8.250 8.230 0.112 0.000 0.519 16 H N -0.755 118.279 119.070 -0.060 0.000 2.982 16 H HA -0.311 4.250 4.556 0.008 0.000 0.336 16 H C -0.808 174.523 175.328 0.004 0.000 1.302 16 H CA 1.074 57.109 56.048 -0.022 0.000 1.204 16 H CB -1.315 28.427 29.762 -0.034 0.000 1.502 16 H HN 0.298 8.332 8.280 -0.043 0.220 0.446 17 L N 0.000 121.188 121.223 -0.058 0.000 0.000 17 L HA 0.000 4.328 4.340 -0.021 0.000 0.000 17 L CA 0.000 54.826 54.840 -0.023 0.000 0.000 17 L CB 0.000 42.031 42.059 -0.046 0.000 0.000 17 L HN 0.000 8.172 8.230 -0.096 0.000 0.000