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 3bxl_1_B DATA FIRST_RESID 1819 DATA SEQUENCE KIYAAMMIMD YYKQSKV 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 1819 K HA 0.000 nan 4.320 nan 0.000 0.191 1819 K C 0.000 176.619 176.600 0.031 0.000 0.988 1819 K CA 0.000 56.302 56.287 0.024 0.000 0.838 1819 K CB 0.000 32.509 32.500 0.014 0.000 1.064 1820 I N 1.143 121.746 120.570 0.055 0.000 2.202 1820 I HA -0.218 3.947 4.170 -0.008 0.000 0.242 1820 I C 2.201 178.382 176.117 0.107 0.000 1.091 1820 I CA 1.432 62.771 61.300 0.066 0.000 1.368 1820 I CB 0.043 38.081 38.000 0.064 0.000 1.058 1820 I HN 0.272 nan 8.210 nan 0.000 0.410 1821 Y N 1.870 122.172 120.300 0.004 0.000 2.224 1821 Y HA -0.188 4.364 4.550 0.002 0.000 0.289 1821 Y C 2.344 178.249 175.900 0.009 0.000 1.146 1821 Y CA 1.168 59.272 58.100 0.008 0.000 1.182 1821 Y CB -0.829 37.635 38.460 0.006 0.000 0.983 1821 Y HN 0.261 nan 8.280 nan 0.000 0.524 1822 A N 0.656 123.391 122.820 -0.140 0.000 1.892 1822 A HA -0.200 4.116 4.320 -0.008 0.000 0.218 1822 A C 2.512 180.006 177.584 -0.149 0.000 1.188 1822 A CA 2.425 54.348 52.037 -0.190 0.000 0.631 1822 A CB -1.573 17.377 19.000 -0.083 0.000 0.822 1822 A HN 0.593 nan 8.150 nan 0.000 0.447 1823 A N -0.786 121.991 122.820 -0.073 0.000 1.902 1823 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 1823 A C 2.264 179.826 177.584 -0.037 0.000 1.181 1823 A CA 1.937 53.947 52.037 -0.044 0.000 0.623 1823 A CB -0.554 18.435 19.000 -0.018 0.000 0.818 1823 A HN 0.561 nan 8.150 nan 0.000 0.443 1824 M N -1.242 118.339 119.600 -0.032 0.000 2.086 1824 M HA -0.152 4.324 4.480 -0.008 0.000 0.261 1824 M C 2.435 178.708 176.300 -0.045 0.000 1.067 1824 M CA 1.857 57.159 55.300 0.003 0.000 1.116 1824 M CB -0.474 32.189 32.600 0.106 0.000 1.348 1824 M HN 0.388 nan 8.290 nan 0.000 0.407 1825 M N -0.122 119.357 119.600 -0.203 0.000 2.108 1825 M HA -0.214 4.262 4.480 -0.008 0.000 0.261 1825 M C 2.131 178.414 176.300 -0.029 0.000 1.066 1825 M CA 1.670 56.865 55.300 -0.174 0.000 1.107 1825 M CB -0.551 31.842 32.600 -0.346 0.000 1.356 1825 M HN 0.277 nan 8.290 nan 0.000 0.406 1826 I N -0.586 119.966 120.570 -0.030 0.000 2.202 1826 I HA -0.294 3.871 4.170 -0.008 0.000 0.242 1826 I C 2.546 178.756 176.117 0.154 0.000 1.091 1826 I CA 1.115 62.449 61.300 0.056 0.000 1.368 1826 I CB -0.228 37.773 38.000 0.001 0.000 1.058 1826 I HN 0.284 nan 8.210 nan 0.000 0.410 1827 M N 0.721 120.376 119.600 0.092 0.000 2.213 1827 M HA -0.244 4.232 4.480 -0.008 0.000 0.263 1827 M C 1.724 178.135 176.300 0.184 0.000 1.062 1827 M CA 1.809 57.188 55.300 0.133 0.000 1.105 1827 M CB -0.336 32.304 32.600 0.067 0.000 1.385 1827 M HN 0.134 nan 8.290 nan 0.000 0.417 1828 D N -1.249 119.228 120.400 0.129 0.000 2.097 1828 D HA -0.240 4.395 4.640 -0.008 0.000 0.197 1828 D C 1.933 178.303 176.300 0.116 0.000 0.984 1828 D CA 1.453 55.516 54.000 0.105 0.000 0.826 1828 D CB -0.416 40.434 40.800 0.083 0.000 0.973 1828 D HN 0.528 nan 8.370 nan 0.000 0.460 1829 Y N -0.159 120.166 120.300 0.042 0.000 2.165 1829 Y HA -0.300 4.244 4.550 -0.009 0.000 0.286 1829 Y C 2.207 178.143 175.900 0.059 0.000 1.155 1829 Y CA 2.168 60.290 58.100 0.036 0.000 1.164 1829 Y CB -0.877 37.599 38.460 0.026 0.000 0.978 1829 Y HN 0.130 nan 8.280 nan 0.000 0.513 1830 Y N 1.163 121.460 120.300 -0.005 0.000 2.097 1830 Y HA -0.243 4.302 4.550 -0.008 0.000 0.282 1830 Y C 2.516 178.334 175.900 -0.137 0.000 1.152 1830 Y CA 2.393 60.445 58.100 -0.079 0.000 1.136 1830 Y CB -0.528 37.950 38.460 0.029 0.000 0.975 1830 Y HN -0.038 nan 8.280 nan 0.000 0.498 1831 K N -0.054 120.244 120.400 -0.171 0.000 2.057 1831 K HA -0.152 4.163 4.320 -0.008 0.000 0.206 1831 K C 1.876 178.315 176.600 -0.270 0.000 1.050 1831 K CA 1.464 57.591 56.287 -0.266 0.000 0.935 1831 K CB -0.170 32.309 32.500 -0.034 0.000 0.715 1831 K HN 0.439 nan 8.250 nan 0.000 0.439 1832 Q N 0.023 119.694 119.800 -0.215 0.000 2.297 1832 Q HA 0.008 4.343 4.340 -0.008 0.000 0.204 1832 Q C 2.065 177.894 176.000 -0.285 0.000 0.962 1832 Q CA 0.742 56.424 55.803 -0.201 0.000 0.879 1832 Q CB -0.085 28.575 28.738 -0.130 0.000 0.947 1832 Q HN 0.162 nan 8.270 nan 0.000 0.462 1833 S N 0.655 116.090 115.700 -0.441 0.000 2.371 1833 S HA -0.069 4.396 4.470 -0.008 0.000 0.224 1833 S C 1.777 176.186 174.600 -0.320 0.000 1.029 1833 S CA 0.790 58.726 58.200 -0.440 0.000 0.978 1833 S CB 0.063 62.902 63.200 -0.602 0.000 0.833 1833 S HN 0.311 nan 8.310 nan 0.000 0.466 1834 K N 0.961 121.126 120.400 -0.391 0.000 1.977 1834 K HA -0.084 4.231 4.320 -0.008 0.000 0.218 1834 K C 1.066 177.545 176.600 -0.201 0.000 1.051 1834 K CA 0.948 57.048 56.287 -0.312 0.000 0.953 1834 K CB -0.676 31.583 32.500 -0.402 0.000 0.727 1834 K HN 0.122 nan 8.250 nan 0.000 0.445 1835 V N 0.000 119.802 119.914 -0.187 0.000 0.000 1835 V HA 0.000 4.115 4.120 -0.008 0.000 0.000 1835 V CA 0.000 62.226 62.300 -0.124 0.000 0.000 1835 V CB 0.000 31.759 31.823 -0.107 0.000 0.000 1835 V HN 0.000 nan 8.190 nan 0.000 0.000