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 2h95_1_B DATA FIRST_RESID 26 DATA SEQUENCE LVVAASIIGI LHLILWIL 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 26 L HA 0.000 4.344 4.340 0.007 0.000 0.249 26 L C 0.000 176.876 176.870 0.010 0.000 1.165 26 L CA 0.000 54.844 54.840 0.008 0.000 0.813 26 L CB 0.000 42.063 42.059 0.007 0.000 0.961 27 V N 1.190 121.110 119.914 0.011 0.000 2.358 27 V HA -0.282 3.847 4.120 0.015 0.000 0.246 27 V C 1.687 177.789 176.094 0.014 0.000 1.047 27 V CA 4.077 66.385 62.300 0.013 0.000 1.035 27 V CB -0.420 31.409 31.823 0.011 0.000 0.658 27 V HN -0.134 8.062 8.190 0.009 0.000 0.452 28 V N 0.527 120.448 119.914 0.012 0.000 2.295 28 V HA -0.266 3.861 4.120 0.013 0.000 0.246 28 V C 2.018 178.120 176.094 0.014 0.000 1.049 28 V CA 3.228 65.535 62.300 0.012 0.000 1.024 28 V CB -0.904 30.924 31.823 0.009 0.000 0.648 28 V HN -0.170 8.025 8.190 0.010 0.000 0.447 29 A N 0.071 122.898 122.820 0.012 0.000 1.873 29 A HA -0.302 4.024 4.320 0.011 0.000 0.215 29 A C 1.568 179.162 177.584 0.018 0.000 1.186 29 A CA 3.179 55.224 52.037 0.012 0.000 0.616 29 A CB -0.988 18.017 19.000 0.007 0.000 0.823 29 A HN 0.060 8.216 8.150 0.010 0.000 0.442 30 A N -2.180 120.652 122.820 0.020 0.000 1.940 30 A HA -0.361 3.977 4.320 0.030 0.000 0.219 30 A C 2.168 179.776 177.584 0.040 0.000 1.176 30 A CA 3.026 55.081 52.037 0.030 0.000 0.631 30 A CB -0.874 18.143 19.000 0.028 0.000 0.814 30 A HN 0.524 8.573 8.150 0.016 0.111 0.446 31 S N -0.587 115.132 115.700 0.032 0.000 2.368 31 S HA -0.323 4.170 4.470 0.039 0.000 0.224 31 S C 2.336 176.959 174.600 0.038 0.000 1.029 31 S CA 3.291 61.511 58.200 0.034 0.000 0.988 31 S CB -0.052 63.162 63.200 0.024 0.000 0.838 31 S HN -0.114 8.097 8.310 0.025 0.114 0.462 32 I N 3.290 123.879 120.570 0.032 0.000 2.163 32 I HA -0.441 3.747 4.170 0.030 0.000 0.240 32 I C 1.778 177.922 176.117 0.045 0.000 1.081 32 I CA 3.971 65.289 61.300 0.031 0.000 1.353 32 I CB -0.027 37.986 38.000 0.021 0.000 1.054 32 I HN -0.493 7.652 8.210 0.026 0.082 0.407 33 I N -1.158 119.439 120.570 0.046 0.000 2.252 33 I HA -0.496 3.707 4.170 0.055 0.000 0.245 33 I C 2.333 178.531 176.117 0.134 0.000 1.102 33 I CA 4.197 65.534 61.300 0.062 0.000 1.385 33 I CB -0.615 37.401 38.000 0.026 0.000 1.064 33 I HN 0.396 8.627 8.210 0.035 0.000 0.414 34 G N -0.399 108.477 108.800 0.128 0.000 2.418 34 G HA2 -0.314 3.825 3.960 0.297 0.000 0.217 34 G HA3 -0.314 3.764 3.960 0.130 -0.040 0.217 34 G C 1.093 176.070 174.900 0.128 0.000 1.158 34 G CA 2.160 47.364 45.100 0.174 0.000 0.771 34 G HN 0.340 8.562 8.290 0.088 0.120 0.545 35 I N 3.075 123.695 120.570 0.084 0.000 2.090 35 I HA -0.541 3.657 4.170 0.047 0.000 0.236 35 I C 1.598 177.752 176.117 0.062 0.000 1.064 35 I CA 4.069 65.403 61.300 0.057 0.000 1.324 35 I CB -0.030 37.994 38.000 0.041 0.000 1.044 35 I HN -0.276 7.979 8.210 0.075 0.000 0.399 36 L N -2.775 118.488 121.223 0.067 0.000 2.046 36 L HA -0.514 3.849 4.340 0.038 0.000 0.208 36 L C 2.003 178.929 176.870 0.093 0.000 1.077 36 L CA 3.490 58.365 54.840 0.058 0.000 0.747 36 L CB -0.898 41.188 42.059 0.045 0.000 0.896 36 L HN -0.356 7.912 8.230 0.063 0.000 0.432 37 H N 0.084 119.166 119.070 0.021 0.000 2.353 37 H HA -0.323 4.212 4.556 -0.036 0.000 0.300 37 H C 2.551 177.940 175.328 0.103 0.000 1.090 37 H CA 3.640 59.705 56.048 0.028 0.000 1.327 37 H CB 0.664 30.464 29.762 0.063 0.000 1.383 37 H HN 0.229 8.512 8.280 0.209 0.122 0.508 38 L N -1.708 119.482 121.223 -0.055 0.000 2.093 38 L HA -0.342 3.932 4.340 -0.110 0.000 0.208 38 L C 2.086 178.971 176.870 0.024 0.000 1.085 38 L CA 2.822 57.626 54.840 -0.060 0.000 0.755 38 L CB -0.066 41.984 42.059 -0.015 0.000 0.904 38 L HN 0.069 8.144 8.230 0.058 0.190 0.435 39 I N -0.816 119.767 120.570 0.021 0.000 2.179 39 I HA -0.587 3.602 4.170 0.031 0.000 0.242 39 I C 1.879 178.005 176.117 0.015 0.000 1.088 39 I CA 4.292 65.606 61.300 0.023 0.000 1.357 39 I CB -0.268 37.742 38.000 0.016 0.000 1.051 39 I HN -0.192 7.959 8.210 0.025 0.074 0.409 40 L N -1.899 119.309 121.223 -0.025 0.000 2.079 40 L HA -0.357 3.942 4.340 -0.069 0.000 0.210 40 L C 1.909 178.716 176.870 -0.106 0.000 1.081 40 L CA 3.205 57.988 54.840 -0.095 0.000 0.752 40 L CB -0.846 41.114 42.059 -0.164 0.000 0.896 40 L HN -0.393 7.826 8.230 -0.017 0.000 0.433 41 W N -1.449 119.813 121.300 -0.064 0.000 2.358 41 W HA -0.321 4.317 4.660 -0.036 0.000 0.303 41 W C 1.392 177.884 176.519 -0.046 0.000 1.208 41 W CA 1.618 58.923 57.345 -0.067 0.000 1.274 41 W CB 0.261 29.639 29.460 -0.137 0.000 1.138 41 W HN -0.868 7.226 8.180 0.030 0.104 0.515 42 I N -2.401 118.294 120.570 0.209 0.000 2.264 42 I HA -0.406 3.834 4.170 0.117 0.000 0.248 42 I C 1.164 177.334 176.117 0.087 0.000 1.111 42 I CA 2.704 64.074 61.300 0.117 0.000 1.382 42 I CB -0.101 37.939 38.000 0.067 0.000 1.060 42 I HN -0.782 7.536 8.210 0.181 0.000 0.418 43 L N 0.000 121.259 121.223 0.060 0.000 0.000 43 L HA 0.000 4.357 4.340 0.029 0.000 0.000 43 L CA 0.000 54.858 54.840 0.031 0.000 0.000 43 L CB 0.000 42.060 42.059 0.001 0.000 0.000 43 L HN 0.000 8.254 8.230 0.053 0.007 0.000