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 1bt6_1_C DATA FIRST_RESID 1 DATA SEQUENCE STVHEILSKL S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.641 174.600 0.068 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 T N 1.365 115.949 114.554 0.050 0.000 2.978 2 T HA 0.209 4.559 4.350 0.000 0.000 0.262 2 T C 1.710 176.440 174.700 0.050 0.000 1.063 2 T CA 1.524 63.651 62.100 0.046 0.000 1.140 2 T CB -0.302 68.582 68.868 0.027 0.000 0.886 2 T HN 0.280 nan 8.240 nan 0.000 0.470 3 V N 0.966 120.912 119.914 0.053 0.000 2.453 3 V HA -0.033 4.087 4.120 0.000 0.000 0.247 3 V C 2.353 178.472 176.094 0.041 0.000 1.048 3 V CA 2.183 64.506 62.300 0.037 0.000 1.049 3 V CB -0.777 31.065 31.823 0.031 0.000 0.672 3 V HN 0.721 nan 8.190 nan 0.000 0.457 4 H N 0.603 119.673 119.070 -0.000 0.000 2.319 4 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 4 H C 2.317 177.645 175.328 -0.000 0.000 1.092 4 H CA 2.159 58.207 56.048 -0.000 0.000 1.302 4 H CB 0.178 29.940 29.762 -0.000 0.000 1.373 4 H HN 0.418 nan 8.280 nan 0.000 0.497 5 E N 0.307 120.567 120.200 0.099 0.000 2.106 5 E HA -0.126 4.224 4.350 0.000 0.000 0.192 5 E C 2.517 179.106 176.600 -0.018 0.000 0.984 5 E CA 1.184 57.614 56.400 0.051 0.000 0.806 5 E CB 0.031 29.777 29.700 0.076 0.000 0.750 5 E HN 0.636 nan 8.360 nan 0.000 0.458 6 I N 1.206 121.768 120.570 -0.013 0.000 2.252 6 I HA -0.242 3.928 4.170 0.000 0.000 0.245 6 I C 2.526 178.612 176.117 -0.051 0.000 1.102 6 I CA 0.793 62.079 61.300 -0.023 0.000 1.385 6 I CB -0.392 37.602 38.000 -0.011 0.000 1.064 6 I HN 0.041 nan 8.210 nan 0.000 0.414 7 L N 0.092 121.265 121.223 -0.083 0.000 2.081 7 L HA -0.237 4.103 4.340 0.000 0.000 0.212 7 L C 2.672 179.475 176.870 -0.111 0.000 1.080 7 L CA 1.199 55.978 54.840 -0.101 0.000 0.754 7 L CB -0.699 41.288 42.059 -0.120 0.000 0.893 7 L HN 0.173 nan 8.230 nan 0.000 0.433 8 S N -0.554 115.057 115.700 -0.149 0.000 2.399 8 S HA -0.152 4.318 4.470 0.000 0.000 0.231 8 S C 1.844 176.410 174.600 -0.057 0.000 1.022 8 S CA 1.212 59.345 58.200 -0.111 0.000 0.983 8 S CB -0.068 63.062 63.200 -0.117 0.000 0.803 8 S HN 0.216 nan 8.310 nan 0.000 0.480 9 K N 0.978 121.353 120.400 -0.043 0.000 2.487 9 K HA 0.268 4.588 4.320 0.000 0.000 0.192 9 K C 1.133 177.718 176.600 -0.025 0.000 1.027 9 K CA 0.323 56.594 56.287 -0.026 0.000 1.054 9 K CB -0.044 32.446 32.500 -0.017 0.000 0.824 9 K HN 0.337 nan 8.250 nan 0.000 0.510 10 L N -1.169 120.034 121.223 -0.033 0.000 2.638 10 L HA 0.208 4.548 4.340 0.000 0.000 0.232 10 L C 0.544 177.397 176.870 -0.028 0.000 1.099 10 L CA -0.011 54.813 54.840 -0.027 0.000 0.883 10 L CB 0.455 42.498 42.059 -0.028 0.000 1.136 10 L HN -0.091 nan 8.230 nan 0.000 0.492 11 S N 0.000 115.679 115.700 -0.035 0.000 0.000 11 S HA 0.000 4.470 4.470 0.000 0.000 0.000 11 S CA 0.000 58.181 58.200 -0.032 0.000 0.000 11 S CB 0.000 63.173 63.200 -0.045 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000