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 2rny_1_B DATA FIRST_RESID 13 DATA SEQUENCE GGAKRHRXVL RDNIQ 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 13 G C 0.000 174.903 174.900 0.005 0.000 0.946 13 G CA 0.000 45.102 45.100 0.003 0.000 0.502 14 G N 0.180 108.984 108.800 0.007 0.000 3.692 14 G HA2 -0.343 3.745 3.960 0.014 0.000 0.265 14 G HA3 -0.343 3.624 3.960 0.011 0.000 0.265 14 G C -0.778 174.131 174.900 0.014 0.000 1.733 14 G CA -0.444 44.663 45.100 0.012 0.000 1.144 14 G HN 0.057 8.351 8.290 0.005 0.000 0.602 15 A N -0.919 121.909 122.820 0.012 0.000 5.100 15 A HA -0.371 3.955 4.320 0.011 0.000 0.533 15 A C -1.733 175.862 177.584 0.018 0.000 1.142 15 A CA 0.876 52.921 52.037 0.013 0.000 0.463 15 A CB 0.074 19.081 19.000 0.012 0.000 3.021 15 A HN 0.045 8.202 8.150 0.010 0.000 0.487 16 K N 1.161 121.571 120.400 0.017 0.000 2.263 16 K HA 0.020 4.353 4.320 0.021 0.000 0.282 16 K C -0.414 176.203 176.600 0.028 0.000 1.089 16 K CA -0.124 56.175 56.287 0.020 0.000 0.907 16 K CB 0.154 32.661 32.500 0.013 0.000 1.148 16 K HN 0.164 8.422 8.250 0.014 0.000 0.470 17 R N 4.985 125.511 120.500 0.044 0.000 2.765 17 R HA 0.027 4.399 4.340 0.052 0.000 0.277 17 R C -1.649 174.728 176.300 0.129 0.000 1.028 17 R CA -0.411 55.729 56.100 0.067 0.000 0.860 17 R CB 0.912 31.248 30.300 0.060 0.000 1.270 17 R HN -0.155 8.143 8.270 0.045 0.000 0.484 18 H N -1.844 117.226 119.070 -0.000 0.000 1.452 18 H HA -0.383 4.173 4.556 -0.000 0.000 0.090 18 H C -0.327 175.001 175.328 -0.000 0.000 0.620 18 H CA 1.959 58.007 56.048 -0.000 0.000 1.901 18 H CB -0.405 29.357 29.762 -0.000 0.000 2.257 18 H HN 0.206 8.568 8.280 0.136 0.000 0.961 22 L N -0.158 121.086 121.223 0.035 0.000 1.884 22 L HA -0.200 4.161 4.340 0.036 0.000 0.236 22 L C 0.242 177.147 176.870 0.058 0.000 1.088 22 L CA 1.407 56.277 54.840 0.049 0.000 0.841 22 L CB -0.206 41.894 42.059 0.069 0.000 0.900 22 L HN -0.357 7.890 8.230 0.028 0.000 0.427 23 R N -3.180 117.378 120.500 0.097 0.000 2.865 23 R HA -0.407 3.976 4.340 0.073 0.000 0.269 23 R C 0.336 176.651 176.300 0.025 0.000 0.915 23 R CA 0.321 56.463 56.100 0.069 0.000 0.715 23 R CB -0.751 29.587 30.300 0.063 0.000 1.735 23 R HN 0.331 8.692 8.270 0.152 0.000 0.506 24 D N 3.788 124.195 120.400 0.012 0.000 2.081 24 D HA -0.375 4.270 4.640 0.007 0.000 0.194 24 D C 0.231 176.524 176.300 -0.012 0.000 0.986 24 D CA 2.786 56.786 54.000 -0.000 0.000 0.837 24 D CB 0.340 41.138 40.800 -0.004 0.000 0.985 24 D HN 0.250 8.630 8.370 0.017 0.000 0.448 25 N N -1.885 116.797 118.700 -0.030 0.000 3.734 25 N HA -0.293 4.420 4.740 -0.045 0.000 0.293 25 N C -1.531 173.967 175.510 -0.021 0.000 2.048 25 N CA 0.512 53.544 53.050 -0.031 0.000 2.515 25 N CB 0.534 39.007 38.487 -0.023 0.000 0.580 25 N HN 0.000 8.354 8.380 -0.045 0.000 0.627 26 I N 1.740 122.296 120.570 -0.023 0.000 5.139 26 I HA 0.175 4.337 4.170 -0.013 0.000 0.334 26 I C -1.645 174.463 176.117 -0.016 0.000 1.217 26 I CA 0.523 61.813 61.300 -0.016 0.000 1.448 26 I CB 1.167 39.158 38.000 -0.014 0.000 1.538 26 I HN 0.103 8.295 8.210 -0.030 0.000 0.527 27 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 27 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 27 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 27 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 27 Q HN 0.000 8.254 8.270 -0.026 0.000 0.481