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 2ys5_1_B DATA FIRST_RESID 1 DATA SEQUENCE LFRLRHFPCG NVNYGYQQQ 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 L HA 0.000 4.392 4.340 0.087 0.000 0.249 1 L C 0.000 176.929 176.870 0.099 0.000 1.165 1 L CA 0.000 54.886 54.840 0.077 0.000 0.813 1 L CB 0.000 42.081 42.059 0.037 0.000 0.961 2 F N 2.507 122.462 119.950 0.008 0.000 2.607 2 F HA -0.056 4.477 4.527 0.010 0.000 0.374 2 F C 0.254 176.063 175.800 0.015 0.000 1.104 2 F CA 0.400 58.406 58.000 0.010 0.000 1.296 2 F CB 0.682 39.686 39.000 0.007 0.000 1.085 2 F HN -0.298 8.168 8.300 0.277 0.000 0.584 3 R N 6.673 126.844 120.500 -0.549 0.000 2.221 3 R HA 0.225 4.529 4.340 -0.059 0.000 0.327 3 R C -1.102 175.129 176.300 -0.115 0.000 1.033 3 R CA -0.728 55.213 56.100 -0.266 0.000 0.887 3 R CB 0.331 30.461 30.300 -0.284 0.000 1.057 3 R HN 0.290 7.898 8.270 -1.103 0.000 0.455 4 L N 2.549 123.859 121.223 0.144 0.000 2.375 4 L HA 0.201 4.767 4.340 0.378 0.000 0.268 4 L C 0.935 177.898 176.870 0.156 0.000 1.058 4 L CA -0.244 54.737 54.840 0.233 0.000 0.803 4 L CB 1.325 43.504 42.059 0.200 0.000 1.212 4 L HN 0.347 8.650 8.230 0.121 0.000 0.451 5 R N 0.276 120.894 120.500 0.196 0.000 2.100 5 R HA -0.067 4.349 4.340 0.128 0.000 0.220 5 R C -0.373 176.078 176.300 0.252 0.000 1.091 5 R CA 1.085 57.298 56.100 0.188 0.000 0.986 5 R CB 0.404 30.819 30.300 0.192 0.000 0.888 5 R HN 0.568 8.980 8.270 0.236 0.000 0.444 6 H N -6.012 113.130 119.070 0.120 0.000 2.966 6 H HA 0.171 4.814 4.556 0.145 0.000 0.330 6 H C -2.076 173.383 175.328 0.218 0.000 1.292 6 H CA -1.426 54.711 56.048 0.147 0.000 1.127 6 H CB 1.757 31.588 29.762 0.115 0.000 1.863 6 H HN -0.385 8.067 8.280 0.287 0.000 0.543 7 F N 2.327 122.162 119.950 -0.192 0.000 2.502 7 F HA 0.094 4.512 4.527 -0.182 0.000 0.371 7 F C -0.951 174.584 175.800 -0.441 0.000 1.083 7 F CA -3.189 54.676 58.000 -0.225 0.000 1.174 7 F CB 0.748 39.728 39.000 -0.033 0.000 1.096 7 F HN -0.096 8.405 8.300 0.336 0.000 0.545 8 P HA -0.053 4.091 4.420 -0.461 0.000 0.234 8 P C -1.506 175.550 177.300 -0.406 0.000 1.167 8 P CA 0.515 63.312 63.100 -0.505 0.000 0.763 8 P CB 0.264 31.729 31.700 -0.391 0.000 0.835 9 C N -1.440 117.480 119.300 -0.632 0.000 2.349 9 C HA 0.155 4.465 4.460 -0.251 0.000 0.361 9 C C 0.918 175.890 174.990 -0.031 0.000 1.189 9 C CA -2.210 56.584 59.018 -0.372 0.000 2.155 9 C CB 3.135 30.547 27.740 -0.547 0.000 2.336 9 C HN -0.635 6.853 8.230 -1.101 0.081 0.540 10 G N 2.478 111.291 108.800 0.021 0.000 2.707 10 G HA2 0.095 4.138 3.960 0.140 0.000 0.198 10 G HA3 0.095 4.089 3.960 0.057 0.000 0.198 10 G C -0.399 174.541 174.900 0.068 0.000 1.065 10 G CA 0.295 45.444 45.100 0.082 0.000 0.763 10 G HN 0.221 8.497 8.290 -0.023 0.000 0.625 11 N N 2.139 120.857 118.700 0.030 0.000 2.558 11 N HA 0.261 4.990 4.740 -0.018 0.000 0.233 11 N C -1.318 174.182 175.510 -0.016 0.000 1.038 11 N CA -0.331 52.716 53.050 -0.005 0.000 0.934 11 N CB 0.065 38.544 38.487 -0.013 0.000 1.175 11 N HN -0.186 8.203 8.380 0.015 0.000 0.512 12 V N 3.350 123.206 119.914 -0.097 0.000 2.680 12 V HA 0.226 4.315 4.120 -0.053 0.000 0.309 12 V C -1.076 174.764 176.094 -0.423 0.000 1.052 12 V CA -1.891 60.305 62.300 -0.173 0.000 0.908 12 V CB 2.874 34.623 31.823 -0.123 0.000 1.001 12 V HN -0.083 8.024 8.190 -0.138 0.000 0.431 13 N N 7.846 126.384 118.700 -0.271 0.000 3.091 13 N HA 0.027 4.579 4.740 -0.313 0.000 0.255 13 N C -0.858 174.558 175.510 -0.156 0.000 1.204 13 N CA -1.281 51.627 53.050 -0.236 0.000 0.990 13 N CB -1.945 36.488 38.487 -0.091 0.000 1.260 13 N HN 0.120 8.415 8.380 -0.143 0.000 0.502 14 Y N -0.059 120.254 120.300 0.021 0.000 3.032 14 Y HA -0.377 4.184 4.550 0.018 0.000 0.344 14 Y C 0.899 176.810 175.900 0.019 0.000 1.273 14 Y CA 0.449 58.559 58.100 0.017 0.000 1.588 14 Y CB 0.027 38.492 38.460 0.007 0.000 1.209 14 Y HN -0.310 7.311 8.280 -1.098 0.000 0.597 15 G N 2.963 111.881 108.800 0.197 0.000 2.797 15 G HA2 -0.051 3.920 3.960 0.019 0.000 0.211 15 G HA3 -0.051 3.976 3.960 0.112 0.000 0.211 15 G C -1.277 173.628 174.900 0.009 0.000 1.236 15 G CA 0.361 45.511 45.100 0.083 0.000 0.833 15 G HN 0.073 8.511 8.290 0.247 0.000 0.624 16 Y N 2.677 123.001 120.300 0.040 0.000 2.393 16 Y HA -0.014 4.546 4.550 0.017 0.000 0.338 16 Y C 0.084 175.989 175.900 0.009 0.000 1.029 16 Y CA -0.138 57.973 58.100 0.019 0.000 1.239 16 Y CB 0.499 38.965 38.460 0.009 0.000 1.170 16 Y HN -0.294 8.308 8.280 0.537 0.000 0.515 17 Q N 2.879 122.737 119.800 0.097 0.000 2.280 17 Q HA -0.040 4.317 4.340 0.027 0.000 0.201 17 Q C 0.377 176.401 176.000 0.041 0.000 0.890 17 Q CA -0.050 55.778 55.803 0.041 0.000 0.947 17 Q CB 0.360 29.100 28.738 0.005 0.000 1.081 17 Q HN 0.306 8.607 8.270 0.052 0.000 0.502 18 Q N 0.274 120.124 119.800 0.084 0.000 2.230 18 Q HA 0.087 4.448 4.340 0.034 0.000 0.248 18 Q C -0.325 175.701 176.000 0.043 0.000 0.915 18 Q CA -0.456 55.384 55.803 0.061 0.000 0.900 18 Q CB 1.014 29.802 28.738 0.084 0.000 1.229 18 Q HN -0.478 7.805 8.270 0.146 0.075 0.439 19 Q N 0.000 119.810 119.800 0.017 0.000 2.315 19 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 19 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 19 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 19 Q HN 0.000 8.279 8.270 0.015 0.000 0.481