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 2jrv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMTLPENYFS ERPYH 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 P HA 0.000 4.391 4.420 -0.048 0.000 0.216 1 P C 0.000 177.264 177.300 -0.059 0.000 1.155 1 P CA 0.000 63.067 63.100 -0.056 0.000 0.800 1 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 2 M N -3.560 115.995 119.600 -0.075 0.000 2.090 2 M HA 0.212 4.653 4.480 -0.065 0.000 0.433 2 M C -1.644 174.597 176.300 -0.097 0.000 0.948 2 M CA 0.607 55.864 55.300 -0.072 0.000 1.142 2 M CB 1.813 34.380 32.600 -0.054 0.000 2.378 2 M HN -0.262 7.976 8.290 -0.087 0.000 0.842 3 T N 0.798 115.274 114.554 -0.129 0.000 2.843 3 T HA 0.592 4.815 4.350 -0.212 0.000 0.302 3 T C -1.669 172.880 174.700 -0.251 0.000 1.232 3 T CA -0.652 61.330 62.100 -0.197 0.000 1.009 3 T CB 3.405 72.170 68.868 -0.172 0.000 1.254 3 T HN -0.270 7.900 8.240 -0.117 0.000 0.504 4 L N 0.832 121.815 121.223 -0.399 0.000 2.352 4 L HA 0.490 4.686 4.340 -0.241 0.000 0.269 4 L C -1.893 174.805 176.870 -0.287 0.000 1.034 4 L CA -2.342 52.289 54.840 -0.347 0.000 0.806 4 L CB -0.677 41.129 42.059 -0.421 0.000 1.244 4 L HN -0.065 7.828 8.230 -0.563 0.000 0.447 5 P HA 0.095 4.505 4.420 -0.016 0.000 0.274 5 P C -0.560 176.807 177.300 0.113 0.000 1.237 5 P CA -1.181 61.915 63.100 -0.007 0.000 0.793 5 P CB 1.057 32.767 31.700 0.016 0.000 0.977 6 E N 1.002 121.302 120.200 0.167 0.000 3.259 6 E HA -0.192 4.424 4.350 0.444 0.000 0.307 6 E C -1.185 175.537 176.600 0.204 0.000 1.375 6 E CA 1.666 58.220 56.400 0.257 0.000 1.472 6 E CB -1.808 27.996 29.700 0.173 0.000 1.174 6 E HN 0.292 8.723 8.360 0.117 0.000 0.473 7 N N -2.214 116.631 118.700 0.242 0.000 2.471 7 N HA 0.045 4.872 4.740 0.144 0.000 0.264 7 N C -1.782 173.883 175.510 0.258 0.000 1.493 7 N CA 0.715 53.876 53.050 0.186 0.000 0.932 7 N CB 1.037 39.600 38.487 0.127 0.000 1.405 7 N HN 0.618 9.107 8.380 0.302 0.072 0.505 8 Y N -0.820 119.596 120.300 0.193 0.000 2.956 8 Y HA -0.030 4.586 4.550 0.110 0.000 0.126 8 Y C -1.344 174.718 175.900 0.270 0.000 0.949 8 Y CA 1.212 59.415 58.100 0.172 0.000 1.887 8 Y CB 0.849 39.375 38.460 0.110 0.000 1.267 8 Y HN -0.540 8.012 8.280 0.454 0.000 0.224 9 F N 0.979 121.184 119.950 0.424 0.000 2.098 9 F HA 0.230 4.887 4.527 0.217 0.000 0.215 9 F C -0.574 175.288 175.800 0.103 0.000 0.812 9 F CA -2.914 55.230 58.000 0.240 0.000 1.147 9 F CB -0.120 38.996 39.000 0.193 0.000 2.069 9 F HN -0.218 8.707 8.300 1.041 0.000 0.613 10 S N 2.015 117.021 115.700 -1.156 0.000 2.414 10 S HA -0.027 4.143 4.470 -0.501 0.000 0.290 10 S C -0.464 173.302 174.600 -1.391 0.000 1.160 10 S CA -0.202 57.371 58.200 -1.045 0.000 1.069 10 S CB -0.215 62.539 63.200 -0.743 0.000 1.012 10 S HN -0.124 7.554 8.310 -1.054 0.000 0.510 11 E N 4.738 124.656 120.200 -0.470 0.000 1.999 11 E HA -0.011 4.448 4.350 0.181 0.000 0.296 11 E C -0.863 175.700 176.600 -0.063 0.000 1.187 11 E CA -0.386 55.972 56.400 -0.069 0.000 1.229 11 E CB -1.462 28.283 29.700 0.075 0.000 1.131 11 E HN 0.407 8.600 8.360 -0.279 0.000 0.478 12 R N 1.221 121.669 120.500 -0.086 0.000 2.734 12 R HA 0.351 4.706 4.340 0.025 0.000 0.271 12 R C -2.446 173.909 176.300 0.091 0.000 1.021 12 R CA -2.939 53.162 56.100 0.003 0.000 0.893 12 R CB 2.780 33.058 30.300 -0.037 0.000 1.244 12 R HN 0.089 8.195 8.270 -0.196 0.047 0.464 13 P HA 0.129 4.585 4.420 0.059 0.000 0.235 13 P C -1.927 175.437 177.300 0.107 0.000 1.765 13 P CA -0.035 63.113 63.100 0.080 0.000 1.034 13 P CB -1.739 30.003 31.700 0.069 0.000 1.984 14 Y N 1.874 122.210 120.300 0.060 0.000 2.365 14 Y HA 0.008 4.604 4.550 0.076 0.000 0.340 14 Y C -1.210 174.736 175.900 0.077 0.000 1.016 14 Y CA -1.239 56.903 58.100 0.070 0.000 1.196 14 Y CB 0.837 39.327 38.460 0.049 0.000 1.167 14 Y HN -0.202 8.185 8.280 0.254 0.046 0.509 15 H N 0.000 118.975 119.070 -0.158 0.000 2.539 15 H HA 0.000 4.322 4.556 -0.390 0.000 0.296 15 H CA 0.000 55.895 56.048 -0.256 0.000 1.023 15 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 15 H HN 0.000 8.432 8.280 0.254 0.000 0.496