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_B 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 4.310 4.350 -0.067 0.000 0.291 1 E C 0.000 176.608 176.600 0.014 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 S N 3.409 119.120 115.700 0.018 0.000 2.584 2 S HA 0.023 4.508 4.470 0.025 0.000 0.270 2 S C 0.881 175.521 174.600 0.068 0.000 1.346 2 S CA -0.600 57.625 58.200 0.041 0.000 1.018 2 S CB 1.431 64.657 63.200 0.043 0.000 0.899 2 S HN -0.037 8.266 8.310 -0.012 0.000 0.542 3 Q N 2.292 122.119 119.800 0.044 0.000 2.124 3 Q HA -0.222 4.141 4.340 0.038 0.000 0.202 3 Q C 1.961 177.987 176.000 0.044 0.000 0.977 3 Q CA 3.086 58.912 55.803 0.038 0.000 0.850 3 Q CB -0.410 28.342 28.738 0.023 0.000 0.901 3 Q HN 0.664 8.954 8.270 0.034 0.000 0.429 4 L N -1.461 119.792 121.223 0.050 0.000 2.046 4 L HA -0.289 4.066 4.340 0.025 0.000 0.208 4 L C 1.139 178.043 176.870 0.056 0.000 1.077 4 L CA 2.844 57.710 54.840 0.044 0.000 0.747 4 L CB -0.931 41.155 42.059 0.045 0.000 0.896 4 L HN -0.163 8.097 8.230 0.049 0.000 0.432 5 H N -1.112 117.958 119.070 -0.000 0.000 2.357 5 H HA -0.327 4.229 4.556 -0.000 0.000 0.301 5 H C 2.280 177.608 175.328 -0.000 0.000 1.082 5 H CA 3.994 60.042 56.048 -0.000 0.000 1.342 5 H CB 0.149 29.911 29.762 -0.000 0.000 1.389 5 H HN -0.345 8.047 8.280 0.186 0.000 0.511 6 S N -0.402 115.356 115.700 0.097 0.000 2.359 6 S HA -0.315 4.310 4.470 0.058 -0.121 0.224 6 S C 1.852 176.442 174.600 -0.017 0.000 1.035 6 S CA 2.691 60.916 58.200 0.043 0.000 1.018 6 S CB -0.068 63.162 63.200 0.049 0.000 0.876 6 S HN -0.129 8.262 8.310 0.135 0.000 0.448 7 N N -0.230 118.461 118.700 -0.015 0.000 2.188 7 N HA -0.210 4.517 4.740 -0.021 0.000 0.184 7 N C 1.613 177.090 175.510 -0.056 0.000 1.018 7 N CA 2.534 55.568 53.050 -0.026 0.000 0.858 7 N CB 0.380 38.859 38.487 -0.013 0.000 0.989 7 N HN -0.470 7.911 8.380 0.003 0.000 0.426 8 K N -1.551 118.792 120.400 -0.095 0.000 2.097 8 K HA -0.178 4.091 4.320 -0.085 0.000 0.205 8 K C 0.925 177.437 176.600 -0.145 0.000 1.050 8 K CA 2.071 58.284 56.287 -0.124 0.000 0.938 8 K CB 0.374 32.774 32.500 -0.167 0.000 0.718 8 K HN -0.298 7.895 8.250 -0.095 0.000 0.442 9 R N 0.000 120.385 120.500 -0.192 0.000 2.786 9 R HA 0.000 4.249 4.340 -0.151 0.000 0.208 9 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 9 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 9 R HN 0.000 8.134 8.270 -0.226 0.000 0.535