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 1xh6_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.764 174.700 0.107 0.000 1.109 5 T CA 0.000 62.156 62.100 0.094 0.000 1.349 5 T CB 0.000 68.947 68.868 0.132 0.000 0.612 6 T N 0.684 115.302 114.554 0.106 0.000 2.759 6 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 6 T C 1.399 176.191 174.700 0.154 0.000 1.042 6 T CA 2.041 64.204 62.100 0.105 0.000 1.140 6 T CB -0.692 68.222 68.868 0.077 0.000 0.864 6 T HN 0.662 nan 8.240 nan 0.000 0.455 7 Y N 2.361 122.706 120.300 0.075 0.000 2.097 7 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 7 Y C 2.543 178.523 175.900 0.132 0.000 1.152 7 Y CA 1.157 59.325 58.100 0.114 0.000 1.136 7 Y CB -0.840 37.664 38.460 0.074 0.000 0.975 7 Y HN 0.177 nan 8.280 nan 0.000 0.498 8 A N 0.192 123.037 122.820 0.042 0.000 1.902 8 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 8 A C 1.926 179.457 177.584 -0.087 0.000 1.181 8 A CA 2.018 54.014 52.037 -0.068 0.000 0.623 8 A CB -0.872 18.164 19.000 0.060 0.000 0.818 8 A HN 0.590 nan 8.150 nan 0.000 0.443 9 D N -1.196 119.200 120.400 -0.006 0.000 2.144 9 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 9 D C 1.574 177.883 176.300 0.015 0.000 0.984 9 D CA 1.086 55.091 54.000 0.008 0.000 0.834 9 D CB -0.416 40.411 40.800 0.044 0.000 0.955 9 D HN 0.459 nan 8.370 nan 0.000 0.465 10 F N 1.541 121.416 119.950 -0.125 0.000 2.113 10 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 10 F C 2.047 177.743 175.800 -0.173 0.000 1.103 10 F CA 0.885 58.808 58.000 -0.129 0.000 1.248 10 F CB -0.176 38.755 39.000 -0.116 0.000 0.999 10 F HN -0.169 nan 8.300 nan 0.000 0.475 11 I N 0.659 120.986 120.570 -0.406 0.000 2.394 11 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 11 I C 2.514 178.427 176.117 -0.339 0.000 1.136 11 I CA 1.411 62.422 61.300 -0.481 0.000 1.425 11 I CB -2.120 35.566 38.000 -0.523 0.000 1.079 11 I HN 0.242 nan 8.210 nan 0.000 0.425 12 A N 0.410 123.086 122.820 -0.241 0.000 2.208 12 A HA 0.025 4.344 4.320 -0.000 0.000 0.209 12 A C 1.478 178.967 177.584 -0.158 0.000 1.161 12 A CA 0.482 52.422 52.037 -0.162 0.000 0.782 12 A CB -0.434 18.506 19.000 -0.101 0.000 0.816 12 A HN 0.500 nan 8.150 nan 0.000 0.477 13 S N -1.348 114.224 115.700 -0.213 0.000 2.645 13 S HA 0.453 4.923 4.470 -0.000 0.000 0.266 13 S C 1.065 175.550 174.600 -0.191 0.000 1.258 13 S CA 0.049 58.150 58.200 -0.166 0.000 0.990 13 S CB 1.283 64.403 63.200 -0.134 0.000 0.967 13 S HN 0.504 nan 8.310 nan 0.000 0.556 14 G N -0.100 108.628 108.800 -0.120 0.000 3.181 14 G HA2 0.124 4.084 3.960 -0.000 0.000 0.219 14 G HA3 0.124 4.084 3.960 -0.000 0.000 0.219 14 G C 0.760 175.601 174.900 -0.098 0.000 1.182 14 G CA -0.455 44.584 45.100 -0.101 0.000 0.791 14 G HN 0.616 nan 8.290 nan 0.000 0.537 15 R N 0.466 120.886 120.500 -0.133 0.000 2.652 15 R HA 0.095 4.435 4.340 -0.000 0.000 0.372 15 R C 1.475 177.706 176.300 -0.114 0.000 1.104 15 R CA 0.558 56.623 56.100 -0.058 0.000 1.072 15 R CB 0.292 30.630 30.300 0.063 0.000 1.367 15 R HN 0.374 nan 8.270 nan 0.000 0.577 16 T N -3.898 110.482 114.554 -0.289 0.000 3.022 16 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 16 T C 1.096 175.745 174.700 -0.084 0.000 1.060 16 T CA 0.104 61.994 62.100 -0.351 0.000 1.013 16 T CB 0.664 69.178 68.868 -0.590 0.000 0.982 16 T HN 0.144 nan 8.240 nan 0.000 0.508 17 G N 0.919 109.682 108.800 -0.063 0.000 2.525 17 G HA2 0.500 4.460 3.960 -0.000 0.000 0.287 17 G HA3 0.500 4.460 3.960 -0.000 0.000 0.287 17 G C -0.515 174.395 174.900 0.016 0.000 1.350 17 G CA -1.235 43.854 45.100 -0.019 0.000 1.039 17 G HN 0.376 nan 8.290 nan 0.000 0.513 18 R N 0.016 120.525 120.500 0.015 0.000 2.484 18 R HA 0.124 4.464 4.340 -0.000 0.000 0.293 18 R C -0.030 176.283 176.300 0.022 0.000 1.023 18 R CA 0.352 56.466 56.100 0.022 0.000 1.037 18 R CB 0.474 30.783 30.300 0.015 0.000 0.951 18 R HN 0.346 nan 8.270 nan 0.000 0.418 19 R N 2.330 122.849 120.500 0.031 0.000 2.312 19 R HA 0.192 4.532 4.340 -0.000 0.000 0.311 19 R C -0.219 176.094 176.300 0.023 0.000 1.004 19 R CA -0.724 55.395 56.100 0.030 0.000 0.902 19 R CB 0.828 31.154 30.300 0.043 0.000 1.073 19 R HN 0.485 nan 8.270 nan 0.000 0.457 20 N N 1.178 119.890 118.700 0.020 0.000 2.530 20 N HA 0.174 4.914 4.740 -0.000 0.000 0.277 20 N C -0.162 175.360 175.510 0.021 0.000 1.168 20 N CA -0.157 52.903 53.050 0.017 0.000 0.979 20 N CB 1.190 39.687 38.487 0.016 0.000 1.141 20 N HN 0.631 nan 8.380 nan 0.000 0.459 21 A N 1.049 123.880 122.820 0.018 0.000 2.429 21 A HA 0.373 4.693 4.320 -0.000 0.000 0.242 21 A C 0.343 177.949 177.584 0.037 0.000 1.088 21 A CA -0.147 51.903 52.037 0.023 0.000 0.784 21 A CB -0.275 18.731 19.000 0.009 0.000 1.038 21 A HN 0.691 nan 8.150 nan 0.000 0.501 22 I N -1.960 118.642 120.570 0.053 0.000 2.562 22 I HA 0.745 4.915 4.170 -0.000 0.000 0.301 22 I C -0.333 175.875 176.117 0.151 0.000 1.003 22 I CA -0.515 60.830 61.300 0.076 0.000 1.127 22 I CB 1.769 39.803 38.000 0.055 0.000 1.304 22 I HN 0.600 nan 8.210 nan 0.000 0.446 23 H N 2.463 121.535 119.070 0.004 0.000 2.768 23 H HA 0.586 5.143 4.556 0.000 0.000 0.371 23 H C -1.380 173.949 175.328 0.003 0.000 1.151 23 H CA -0.835 55.214 56.048 0.003 0.000 1.165 23 H CB 1.570 31.334 29.762 0.003 0.000 1.722 23 H HN 0.883 nan 8.280 nan 0.000 0.543 24 D N 0.000 120.192 120.400 -0.347 0.000 0.000 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 24 D CA 0.000 53.852 54.000 -0.246 0.000 0.000 24 D CB 0.000 40.693 40.800 -0.179 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000