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 1y19_1_C DATA FIRST_RESID 641 DATA SEQUENCE SWVYSPLHYS A 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 641 S HA 0.000 nan 4.470 nan 0.000 0.327 641 S C 0.000 174.517 174.600 -0.138 0.000 1.055 641 S CA 0.000 58.088 58.200 -0.187 0.000 1.107 641 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 642 W N 1.344 122.632 121.300 -0.019 0.000 2.364 642 W HA 0.414 5.074 4.660 -0.001 0.000 0.343 642 W C -0.222 176.269 176.519 -0.047 0.000 1.237 642 W CA -0.032 57.257 57.345 -0.094 0.000 1.319 642 W CB 0.235 29.591 29.460 -0.174 0.000 1.179 642 W HN 0.362 nan 8.180 nan 0.000 0.578 643 V N 3.955 123.989 119.914 0.199 0.000 2.525 643 V HA 0.233 4.353 4.120 -0.000 0.000 0.299 643 V C -0.779 175.333 176.094 0.030 0.000 1.034 643 V CA -1.375 61.021 62.300 0.161 0.000 0.863 643 V CB 0.712 32.597 31.823 0.103 0.000 0.999 643 V HN 0.250 nan 8.190 nan 0.000 0.423 644 Y N 1.598 121.951 120.300 0.088 0.000 2.310 644 Y HA 0.465 5.015 4.550 0.000 0.000 0.326 644 Y C 1.006 176.818 175.900 -0.147 0.000 1.151 644 Y CA -0.258 57.840 58.100 -0.004 0.000 1.195 644 Y CB 1.620 40.140 38.460 0.099 0.000 1.210 644 Y HN 0.601 nan 8.280 nan 0.000 0.483 645 S N 3.836 119.457 115.700 -0.132 0.000 2.474 645 S HA 0.216 4.686 4.470 -0.000 0.000 0.276 645 S C -1.764 172.525 174.600 -0.518 0.000 1.227 645 S CA -1.435 56.614 58.200 -0.251 0.000 1.050 645 S CB 0.608 63.655 63.200 -0.254 0.000 0.939 645 S HN 0.444 nan 8.310 nan 0.000 0.490 646 P HA -0.080 nan 4.420 nan 0.000 0.220 646 P C 1.097 178.186 177.300 -0.352 0.000 1.144 646 P CA 0.579 63.266 63.100 -0.689 0.000 0.800 646 P CB 0.123 31.712 31.700 -0.186 0.000 0.772 647 L N -1.726 119.394 121.223 -0.172 0.000 2.191 647 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 647 L C 1.936 178.884 176.870 0.130 0.000 1.103 647 L CA 1.764 56.607 54.840 0.006 0.000 0.769 647 L CB -1.426 40.661 42.059 0.045 0.000 0.908 647 L HN 0.238 nan 8.230 nan 0.000 0.438 648 H N -2.579 116.418 119.070 -0.122 0.000 2.524 648 H HA 0.117 4.673 4.556 -0.000 0.000 0.280 648 H C -0.121 175.289 175.328 0.138 0.000 1.018 648 H CA -0.303 55.741 56.048 -0.007 0.000 1.165 648 H CB 0.152 29.914 29.762 0.001 0.000 1.411 648 H HN 0.277 nan 8.280 nan 0.000 0.569 649 Y N 1.466 121.834 120.300 0.113 0.000 2.307 649 Y HA 0.042 4.592 4.550 0.000 0.000 0.324 649 Y C 1.115 177.028 175.900 0.022 0.000 1.238 649 Y CA -1.258 56.873 58.100 0.052 0.000 1.280 649 Y CB 1.079 39.563 38.460 0.040 0.000 1.248 649 Y HN 0.120 nan 8.280 nan 0.000 0.508 650 S N 1.841 117.633 115.700 0.153 0.000 2.573 650 S HA 0.330 4.800 4.470 -0.000 0.000 0.277 650 S C 0.334 174.976 174.600 0.069 0.000 1.346 650 S CA -0.746 57.496 58.200 0.069 0.000 1.034 650 S CB 0.871 64.083 63.200 0.021 0.000 0.879 650 S HN 0.803 nan 8.310 nan 0.000 0.528 651 A N 0.000 122.845 122.820 0.042 0.000 0.000 651 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 651 A CA 0.000 52.059 52.037 0.036 0.000 0.000 651 A CB 0.000 19.012 19.000 0.020 0.000 0.000 651 A HN 0.000 nan 8.150 nan 0.000 0.000