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 1pyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQLHSNKR 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 E HA 0.000 4.316 4.350 -0.056 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 S N 3.680 119.396 115.700 0.027 0.000 2.585 2 S HA 0.145 4.633 4.470 0.029 0.000 0.273 2 S C 1.013 175.655 174.600 0.070 0.000 1.339 2 S CA -0.602 57.626 58.200 0.047 0.000 1.028 2 S CB 1.532 64.762 63.200 0.051 0.000 0.906 2 S HN 0.059 8.372 8.310 0.005 0.000 0.528 3 Q N 1.859 121.686 119.800 0.046 0.000 2.084 3 Q HA -0.290 4.073 4.340 0.038 0.000 0.202 3 Q C 2.225 178.250 176.000 0.042 0.000 0.978 3 Q CA 3.099 58.924 55.803 0.038 0.000 0.844 3 Q CB -0.312 28.439 28.738 0.023 0.000 0.898 3 Q HN 0.665 8.956 8.270 0.035 0.000 0.426 4 L N -0.425 120.827 121.223 0.048 0.000 2.012 4 L HA -0.344 4.011 4.340 0.025 0.000 0.210 4 L C 1.284 178.187 176.870 0.055 0.000 1.073 4 L CA 2.885 57.751 54.840 0.044 0.000 0.748 4 L CB -0.919 41.168 42.059 0.047 0.000 0.891 4 L HN -0.227 8.023 8.230 0.047 0.008 0.431 5 H N -1.288 117.782 119.070 -0.000 0.000 2.357 5 H HA -0.312 4.244 4.556 -0.000 0.000 0.301 5 H C 2.237 177.565 175.328 -0.000 0.000 1.082 5 H CA 4.176 60.224 56.048 -0.000 0.000 1.342 5 H CB 0.262 30.024 29.762 -0.000 0.000 1.389 5 H HN -0.144 8.247 8.280 0.186 0.000 0.511 6 S N 0.209 115.959 115.700 0.082 0.000 2.370 6 S HA -0.262 4.337 4.470 0.033 -0.109 0.226 6 S C 1.645 176.223 174.600 -0.036 0.000 1.033 6 S CA 3.113 61.328 58.200 0.025 0.000 1.011 6 S CB -0.123 63.104 63.200 0.045 0.000 0.852 6 S HN 0.002 8.393 8.310 0.136 0.000 0.457 7 N N 0.137 118.820 118.700 -0.029 0.000 2.188 7 N HA -0.139 4.583 4.740 -0.030 0.000 0.184 7 N C 1.453 176.922 175.510 -0.069 0.000 1.018 7 N CA 2.186 55.213 53.050 -0.037 0.000 0.858 7 N CB 0.098 38.573 38.487 -0.019 0.000 0.989 7 N HN -0.373 8.002 8.380 -0.009 0.000 0.426 8 K N -1.603 118.727 120.400 -0.116 0.000 2.103 8 K HA -0.138 4.124 4.320 -0.096 0.000 0.204 8 K C 0.704 177.201 176.600 -0.172 0.000 1.052 8 K CA 1.682 57.882 56.287 -0.145 0.000 0.945 8 K CB 0.422 32.811 32.500 -0.185 0.000 0.722 8 K HN -0.528 7.562 8.250 -0.121 0.087 0.443 9 R N 0.000 120.357 120.500 -0.238 0.000 2.786 9 R HA 0.000 4.221 4.340 -0.199 0.000 0.208 9 R CA 0.000 55.983 56.100 -0.194 0.000 0.921 9 R CB 0.000 30.170 30.300 -0.217 0.000 0.687 9 R HN 0.000 8.109 8.270 -0.269 0.000 0.535