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 2wby_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 I N 1.177 121.748 120.570 0.000 0.000 2.529 2 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 2 I C 1.280 177.398 176.117 0.001 0.000 1.082 2 I CA -0.799 60.502 61.300 0.002 0.000 1.406 2 I CB 1.518 39.522 38.000 0.007 0.000 1.405 2 I HN 0.472 nan 8.210 nan 0.000 0.548 3 V N 3.855 123.769 119.914 0.000 0.000 2.717 3 V HA -0.088 4.032 4.120 -0.000 0.000 0.302 3 V C 0.678 176.774 176.094 0.004 0.000 1.097 3 V CA -0.411 61.889 62.300 -0.001 0.000 1.262 3 V CB -0.874 30.950 31.823 0.002 0.000 0.846 3 V HN 0.820 nan 8.190 nan 0.000 0.485 4 E N 3.697 123.897 120.200 -0.000 0.000 2.392 4 E HA 0.087 4.437 4.350 -0.000 0.000 0.256 4 E C 0.783 177.401 176.600 0.029 0.000 1.145 4 E CA -0.454 55.953 56.400 0.012 0.000 0.929 4 E CB 0.738 30.432 29.700 -0.010 0.000 0.998 4 E HN 0.738 nan 8.360 nan 0.000 0.442 5 Q N 0.119 119.952 119.800 0.055 0.000 2.118 5 Q HA -0.196 4.144 4.340 -0.000 0.000 0.211 5 Q C 1.811 177.844 176.000 0.055 0.000 0.998 5 Q CA 2.257 58.096 55.803 0.060 0.000 0.872 5 Q CB -0.236 28.550 28.738 0.081 0.000 0.925 5 Q HN 0.614 nan 8.270 nan 0.000 0.414 6 c N -0.937 117.701 118.600 0.064 0.000 2.576 6 c HA 0.014 4.584 4.570 -0.000 0.000 0.267 6 c C 2.604 176.707 174.090 0.021 0.000 1.364 6 c CA -0.245 56.114 56.329 0.051 0.000 1.723 6 c CB -1.323 41.222 42.510 0.059 0.000 1.778 6 c HN 0.696 nan 8.230 nan 0.000 0.572 7 C N -0.658 118.650 119.300 0.013 0.000 2.543 7 C HA 0.020 4.480 4.460 -0.000 0.000 0.289 7 C C 2.853 177.849 174.990 0.009 0.000 1.368 7 C CA 1.306 60.326 59.018 0.003 0.000 1.778 7 C CB -1.147 26.589 27.740 -0.006 0.000 2.155 7 C HN 0.524 nan 8.230 nan 0.000 0.529 8 T N 1.502 116.064 114.554 0.013 0.000 2.665 8 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 8 T C 0.935 175.644 174.700 0.015 0.000 1.035 8 T CA 1.832 63.940 62.100 0.013 0.000 1.151 8 T CB -0.183 68.695 68.868 0.016 0.000 0.862 8 T HN 0.629 nan 8.240 nan 0.000 0.438 9 S N -0.672 115.040 115.700 0.021 0.000 2.739 9 S HA 0.640 5.110 4.470 -0.000 0.000 0.306 9 S C -0.408 174.206 174.600 0.024 0.000 1.115 9 S CA -0.774 57.440 58.200 0.022 0.000 0.985 9 S CB 1.450 64.665 63.200 0.027 0.000 1.133 9 S HN 0.199 nan 8.310 nan 0.000 0.541 10 I N 1.122 121.707 120.570 0.025 0.000 2.353 10 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 10 I C -0.507 175.632 176.117 0.036 0.000 0.992 10 I CA -0.300 61.016 61.300 0.027 0.000 1.268 10 I CB 0.777 38.789 38.000 0.021 0.000 1.387 10 I HN 0.490 nan 8.210 nan 0.000 0.478 11 c N 4.139 122.765 118.600 0.045 0.000 2.405 11 c HA 0.421 4.991 4.570 -0.000 0.000 0.365 11 c C 0.857 174.983 174.090 0.060 0.000 1.233 11 c CA -0.760 55.605 56.329 0.060 0.000 2.230 11 c CB 0.808 43.365 42.510 0.079 0.000 2.443 11 c HN 0.869 nan 8.230 nan 0.000 0.556 12 S N 2.267 118.011 115.700 0.074 0.000 2.580 12 S HA 0.083 4.553 4.470 -0.000 0.000 0.266 12 S C 1.122 175.777 174.600 0.092 0.000 1.354 12 S CA -0.537 57.714 58.200 0.085 0.000 1.008 12 S CB 0.303 63.570 63.200 0.111 0.000 0.898 12 S HN 0.732 nan 8.310 nan 0.000 0.555 13 L N 0.530 121.806 121.223 0.089 0.000 2.079 13 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 13 L C 2.130 179.056 176.870 0.093 0.000 1.081 13 L CA 1.971 56.859 54.840 0.080 0.000 0.752 13 L CB -0.687 41.414 42.059 0.071 0.000 0.896 13 L HN 0.934 nan 8.230 nan 0.000 0.433 14 Y N 0.848 121.158 120.300 0.018 0.000 2.070 14 Y HA -0.388 4.162 4.550 -0.000 0.000 0.280 14 Y C 2.884 178.789 175.900 0.008 0.000 1.148 14 Y CA 2.291 60.397 58.100 0.009 0.000 1.125 14 Y CB -0.240 38.220 38.460 -0.000 0.000 0.975 14 Y HN 0.227 nan 8.280 nan 0.000 0.492 15 Q N -0.147 119.726 119.800 0.121 0.000 2.133 15 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 15 Q C 2.228 178.237 176.000 0.015 0.000 0.991 15 Q CA 2.317 58.148 55.803 0.046 0.000 0.867 15 Q CB -0.342 28.454 28.738 0.097 0.000 0.911 15 Q HN 0.557 nan 8.270 nan 0.000 0.417 16 L N -0.123 121.142 121.223 0.070 0.000 2.056 16 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 16 L C 1.957 178.875 176.870 0.079 0.000 1.078 16 L CA 1.090 56.012 54.840 0.135 0.000 0.749 16 L CB -0.279 41.832 42.059 0.086 0.000 0.901 16 L HN 0.203 nan 8.230 nan 0.000 0.433 17 E N -0.052 120.105 120.200 -0.071 0.000 2.401 17 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 17 E C 1.453 177.925 176.600 -0.213 0.000 1.023 17 E CA 0.478 56.791 56.400 -0.145 0.000 0.859 17 E CB -0.089 29.477 29.700 -0.222 0.000 0.780 17 E HN 0.318 nan 8.360 nan 0.000 0.523 18 N N -0.757 117.775 118.700 -0.281 0.000 2.515 18 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 18 N C 0.189 175.478 175.510 -0.369 0.000 1.109 18 N CA 0.675 53.508 53.050 -0.362 0.000 0.903 18 N CB 0.176 38.402 38.487 -0.436 0.000 0.969 18 N HN 0.238 nan 8.380 nan 0.000 0.450 19 Y N -1.221 119.031 120.300 -0.081 0.000 2.457 19 Y HA 0.287 4.837 4.550 0.000 0.000 0.263 19 Y C 0.988 176.859 175.900 -0.048 0.000 1.164 19 Y CA -0.696 57.372 58.100 -0.053 0.000 1.274 19 Y CB -0.236 38.200 38.460 -0.040 0.000 1.097 19 Y HN 0.002 nan 8.280 nan 0.000 0.523 20 C N 0.000 119.329 119.300 0.048 0.000 0.000 20 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 20 C CA 0.000 59.030 59.018 0.020 0.000 0.000 20 C CB 0.000 27.738 27.740 -0.004 0.000 0.000 20 C HN 0.000 nan 8.230 nan 0.000 0.000