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 1bx2_1_C DATA FIRST_RESID 85 DATA SEQUENCE ENPVVHFFKN IVTP 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 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E C 0.000 176.605 176.600 0.007 0.000 1.382 85 E CA 0.000 56.406 56.400 0.010 0.000 0.976 85 E CB 0.000 29.710 29.700 0.016 0.000 0.812 86 N N 0.934 119.638 118.700 0.006 0.000 2.563 86 N HA 0.522 5.262 4.740 0.000 0.000 0.288 86 N C -2.621 172.889 175.510 -0.001 0.000 1.246 86 N CA -1.546 51.505 53.050 0.002 0.000 0.946 86 N CB 0.648 39.135 38.487 -0.000 0.000 1.213 86 N HN 0.168 nan 8.380 nan 0.000 0.578 87 P HA -0.014 nan 4.420 nan 0.000 0.264 87 P C -1.092 176.194 177.300 -0.023 0.000 1.179 87 P CA 0.149 63.238 63.100 -0.019 0.000 0.763 87 P CB 0.436 32.120 31.700 -0.026 0.000 0.806 88 V N 3.645 123.536 119.914 -0.037 0.000 2.547 88 V HA 0.193 4.313 4.120 0.000 0.000 0.299 88 V C 0.205 176.252 176.094 -0.079 0.000 1.040 88 V CA -0.721 61.567 62.300 -0.020 0.000 0.913 88 V CB 2.140 33.994 31.823 0.052 0.000 0.992 88 V HN 0.210 nan 8.190 nan 0.000 0.449 89 V N 4.515 124.434 119.914 0.008 0.000 2.408 89 V HA 0.244 4.364 4.120 0.000 0.000 0.267 89 V C 0.136 176.346 176.094 0.194 0.000 1.047 89 V CA -0.366 61.957 62.300 0.039 0.000 0.937 89 V CB 0.140 32.000 31.823 0.061 0.000 0.999 89 V HN 0.815 nan 8.190 nan 0.000 0.472 90 H N 5.263 124.409 119.070 0.127 0.000 2.610 90 H HA 0.398 4.954 4.556 -0.000 0.000 0.336 90 H C -0.295 175.166 175.328 0.222 0.000 1.087 90 H CA -0.544 55.599 56.048 0.158 0.000 1.405 90 H CB 0.904 30.705 29.762 0.065 0.000 1.460 90 H HN 0.667 nan 8.280 nan 0.000 0.538 91 F N 1.227 121.273 119.950 0.160 0.000 2.507 91 F HA 0.361 4.888 4.527 -0.000 0.000 0.327 91 F C -1.160 174.714 175.800 0.123 0.000 1.068 91 F CA -1.847 56.233 58.000 0.133 0.000 0.965 91 F CB 0.513 39.566 39.000 0.089 0.000 1.192 91 F HN 0.288 nan 8.300 nan 0.000 0.476 92 F N 2.851 122.732 119.950 -0.115 0.000 2.438 92 F HA 0.503 5.030 4.527 0.000 0.000 0.360 92 F C 0.514 176.161 175.800 -0.256 0.000 1.118 92 F CA -0.146 57.724 58.000 -0.216 0.000 1.164 92 F CB -0.039 38.926 39.000 -0.057 0.000 1.131 92 F HN 0.930 nan 8.300 nan 0.000 0.527 93 K N 4.330 124.311 120.400 -0.698 0.000 2.326 93 K HA 0.362 4.682 4.320 0.000 0.000 0.275 93 K C -0.550 175.982 176.600 -0.112 0.000 1.018 93 K CA -0.609 55.465 56.287 -0.355 0.000 0.962 93 K CB 0.030 32.259 32.500 -0.451 0.000 0.953 93 K HN 0.725 nan 8.250 nan 0.000 0.475 94 N N 0.378 119.113 118.700 0.058 0.000 2.417 94 N HA 0.708 5.448 4.740 0.000 0.000 0.300 94 N C -1.079 174.456 175.510 0.041 0.000 1.102 94 N CA -0.629 52.466 53.050 0.075 0.000 0.886 94 N CB 1.419 39.974 38.487 0.112 0.000 1.203 94 N HN 0.598 nan 8.380 nan 0.000 0.496 95 I N 0.010 120.599 120.570 0.032 0.000 3.102 95 I HA 0.456 4.626 4.170 0.000 0.000 0.310 95 I C -0.733 175.399 176.117 0.025 0.000 1.246 95 I CA -0.994 60.318 61.300 0.020 0.000 0.979 95 I CB 1.937 39.936 38.000 -0.001 0.000 1.267 95 I HN 0.311 nan 8.210 nan 0.000 0.451 96 V N 2.029 121.955 119.914 0.020 0.000 3.406 96 V HA 0.773 4.893 4.120 0.000 0.000 0.305 96 V C -0.444 175.659 176.094 0.016 0.000 1.136 96 V CA -0.067 62.246 62.300 0.020 0.000 1.011 96 V CB 1.717 33.551 31.823 0.019 0.000 1.221 96 V HN 0.806 nan 8.190 nan 0.000 0.454 97 T N 2.116 116.679 114.554 0.016 0.000 2.829 97 T HA 0.713 5.063 4.350 0.000 0.000 0.280 97 T C -2.249 172.457 174.700 0.010 0.000 0.999 97 T CA -0.413 61.695 62.100 0.012 0.000 0.983 97 T CB 1.169 70.044 68.868 0.013 0.000 0.968 97 T HN 0.948 nan 8.240 nan 0.000 0.446 98 P HA 0.000 nan 4.420 nan 0.000 0.216 98 P CA 0.000 63.104 63.100 0.007 0.000 0.800 98 P CB 0.000 31.703 31.700 0.005 0.000 0.726