============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 14 1.000 8.487 -6.055 -0.809 -99.200 -91.000 PHE 26 1.000 -3.422 -0.790 -1.001 -99.200 -91.000 HIS 30 0.900 -7.652 -0.671 -0.817 -99.200 -91.000 TYR 31 0.840 -8.845 -6.572 1.319 -99.200 -91.000 PHE 35 1.000 -7.471 -16.752 -11.769 -99.200 -91.000 TRP 54 1.040 4.405 -3.309 -1.135 -99.200 -91.000 TRP6 54 1.020 2.390 -2.232 -1.724 -99.200 -91.000 PHE 55 1.000 -1.358 -5.744 -2.839 -99.200 -91.000 TRP 62 1.040 -6.643 3.650 1.151 -99.200 -91.000 TRP6 62 1.020 -8.711 2.912 2.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cueA9 GLY 1 HA2 -0.00 -0.03 0.18 -0.51 4.01 3.65 2cueA9 GLY 1 HA3 -0.00 -0.06 0.13 -0.51 4.01 3.57 2cueA9 SER 2 H -0.00 0.13 0.08 -0.55 8.46 8.12 2cueA9 SER 2 HA -0.00 -0.03 0.43 -0.75 4.49 4.14 2cueA9 SER 2 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2cueA9 SER 2 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 2cueA9 SER 3 H -0.00 0.08 0.23 -0.55 8.46 8.22 2cueA9 SER 3 HA -0.00 0.24 0.92 -0.75 4.49 4.89 2cueA9 SER 3 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 2cueA9 SER 3 HB3 -0.00 -0.07 0.07 -0.04 3.93 3.89 2cueA9 GLY 4 H -0.00 0.23 0.15 -0.55 8.43 8.26 2cueA9 GLY 4 HA2 -0.00 -0.01 0.42 -0.51 4.01 3.90 2cueA9 GLY 4 HA3 -0.00 0.12 0.37 -0.51 4.01 3.99 2cueA9 SER 5 H -0.00 0.11 0.16 -0.55 8.46 8.18 2cueA9 SER 5 HA -0.00 0.18 0.79 -0.75 4.49 4.70 2cueA9 SER 5 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 2cueA9 SER 5 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 2cueA9 SER 6 H -0.00 0.20 0.11 -0.55 8.46 8.22 2cueA9 SER 6 HA -0.00 0.08 0.62 -0.75 4.49 4.43 2cueA9 SER 6 HB2 -0.00 -0.00 -0.06 -0.04 3.95 3.85 2cueA9 SER 6 HB3 -0.00 0.14 -0.17 -0.04 3.93 3.85 2cueA9 GLY 7 H -0.00 0.23 0.10 -0.55 8.43 8.22 2cueA9 GLY 7 HA2 -0.01 0.19 0.99 -0.51 4.01 4.67 2cueA9 GLY 7 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 2cueA9 GLN 8 H -0.01 0.21 0.04 -0.55 8.47 8.17 2cueA9 GLN 8 HA -0.01 0.21 0.75 -0.75 4.36 4.55 2cueA9 GLN 8 HB2 -0.01 0.02 0.19 -0.04 2.15 2.30 2cueA9 GLN 8 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 2cueA9 GLN 8 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.42 2cueA9 GLN 8 HG3 -0.01 0.03 0.06 -0.04 2.39 2.43 2cueA9 GLN 8 HE21 -0.01 -0.02 0.06 -0.04 6.97 6.96 2cueA9 GLN 8 HE22 -0.01 0.12 0.04 -0.04 7.69 7.80 2cueA9 ARG 9 H -0.01 0.32 -0.40 -0.55 8.46 7.82 2cueA9 ARG 9 HA -0.01 0.18 0.96 -0.75 4.34 4.71 2cueA9 ARG 9 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 2cueA9 ARG 9 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 2cueA9 ARG 9 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 2cueA9 ARG 9 HG3 -0.01 0.09 -0.04 -0.04 1.67 1.66 2cueA9 ARG 9 HD2 -0.01 -0.23 -0.41 -0.04 3.22 2.53 2cueA9 ARG 9 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.11 2cueA9 ASN 10 H -0.01 0.28 0.14 -0.55 8.53 8.39 2cueA9 ASN 10 HA -0.01 0.12 0.69 -0.75 4.76 4.80 2cueA9 ASN 10 HB2 -0.02 0.04 -0.03 -0.04 2.88 2.83 2cueA9 ASN 10 HB3 -0.02 0.08 -0.23 -0.04 2.79 2.58 2cueA9 ASN 10 HD21 -0.02 -0.08 -0.39 -0.04 7.03 6.50 2cueA9 ASN 10 HD22 -0.02 0.04 -0.10 -0.04 7.74 7.62 2cueA9 ARG 11 H -0.02 0.22 0.12 -0.55 8.46 8.23 2cueA9 ARG 11 HA -0.01 0.18 0.98 -0.75 4.34 4.73 2cueA9 ARG 11 HB2 -0.03 0.05 0.10 -0.04 1.90 1.98 2cueA9 ARG 11 HB3 -0.03 -0.10 0.02 -0.04 1.80 1.65 2cueA9 ARG 11 HG2 -0.01 -0.01 -0.25 -0.04 1.67 1.36 2cueA9 ARG 11 HG3 -0.02 0.03 -0.03 -0.04 1.67 1.62 2cueA9 ARG 11 HD2 -0.01 0.01 0.10 -0.04 3.22 3.29 2cueA9 ARG 11 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 2cueA9 THR 12 H 0.01 0.18 0.15 -0.55 8.28 8.07 2cueA9 THR 12 HA 0.06 0.13 0.34 -0.75 4.39 4.16 2cueA9 THR 12 HB 0.07 0.06 0.07 -0.04 4.32 4.48 2cueA9 THR 12 HG23 0.08 -0.05 0.09 -0.04 1.22 1.29 2cueA9 SER 13 H -0.04 -0.00 -0.20 -0.55 8.46 7.67 2cueA9 SER 13 HA -0.19 -0.00 0.25 -0.75 4.49 3.79 2cueA9 SER 13 HB2 -0.54 0.25 0.22 -0.04 3.95 3.83 2cueA9 SER 13 HB3 -0.40 -0.05 0.17 -0.04 3.93 3.62 2cueA9 PHE 14 H 0.04 0.11 -0.04 -0.55 8.34 7.90 2cueA9 PHE 14 HA 0.06 0.15 0.48 -0.75 4.62 4.55 2cueA9 PHE 14 HB2 0.18 -0.03 -0.25 -0.04 3.15 3.02 2cueA9 PHE 14 HB3 0.10 -0.13 0.06 -0.04 3.06 3.05 2cueA9 PHE 14 HD2 0.17 -0.06 -0.08 -0.04 7.28 7.27 2cueA9 PHE 14 HE2 0.17 -0.06 0.00 -0.04 7.38 7.45 2cueA9 PHE 14 HZ 0.19 -0.07 -0.02 -0.04 7.32 7.37 2cueA9 THR 15 H 0.24 0.20 0.18 -0.55 8.28 8.34 2cueA9 THR 15 HA 0.10 0.28 1.00 -0.75 4.39 5.01 2cueA9 THR 15 HB 0.05 0.03 0.14 -0.04 4.32 4.50 2cueA9 THR 15 HG23 0.06 0.07 -0.16 -0.04 1.22 1.16 2cueA9 GLN 16 H 0.06 0.28 0.18 -0.55 8.47 8.44 2cueA9 GLN 16 HA 0.06 0.08 0.36 -0.75 4.36 4.10 2cueA9 GLN 16 HB2 0.04 0.05 0.16 -0.04 2.15 2.36 2cueA9 GLN 16 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 2cueA9 GLN 16 HG2 0.04 0.00 0.07 -0.04 2.40 2.47 2cueA9 GLN 16 HG3 0.03 0.06 0.02 -0.04 2.39 2.45 2cueA9 GLN 16 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 2cueA9 GLN 16 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2cueA9 GLU 17 H 0.03 0.02 -0.45 -0.55 8.60 7.66 2cueA9 GLU 17 HA 0.00 0.13 0.43 -0.75 4.29 4.10 2cueA9 GLU 17 HB2 0.02 -0.07 0.05 -0.04 2.09 2.06 2cueA9 GLU 17 HB3 0.01 0.12 0.00 -0.04 1.99 2.08 2cueA9 GLU 17 HG2 0.01 0.06 0.04 -0.04 2.34 2.40 2cueA9 GLU 17 HG3 0.02 -0.08 0.02 -0.04 2.34 2.25 2cueA9 GLN 18 H 0.03 0.30 -0.14 -0.55 8.47 8.12 2cueA9 GLN 18 HA -0.08 0.20 0.73 -0.75 4.36 4.46 2cueA9 GLN 18 HB2 0.06 -0.11 0.18 -0.04 2.15 2.23 2cueA9 GLN 18 HB3 -0.11 0.03 0.03 -0.04 2.02 1.93 2cueA9 GLN 18 HG2 0.01 0.21 0.05 -0.04 2.40 2.63 2cueA9 GLN 18 HG3 0.05 -0.14 0.03 -0.04 2.39 2.29 2cueA9 GLN 18 HE21 0.06 0.35 0.06 -0.04 6.97 7.41 2cueA9 GLN 18 HE22 0.12 -0.02 0.02 -0.04 7.69 7.77 2cueA9 ILE 19 H 0.01 0.63 0.07 -0.55 8.25 8.41 2cueA9 ILE 19 HA -0.15 0.06 0.30 -0.75 4.18 3.64 2cueA9 ILE 19 HB 0.08 0.03 0.00 -0.04 1.89 1.96 2cueA9 ILE 19 HG12 0.35 0.03 -0.13 -0.04 1.49 1.70 2cueA9 ILE 19 HG13 0.16 0.09 -0.30 -0.04 1.21 1.12 2cueA9 ILE 19 HG23 0.26 0.01 -0.11 -0.04 0.93 1.05 2cueA9 ILE 19 HD13 0.17 0.00 -0.20 -0.04 0.88 0.80 2cueA9 GLU 20 H -0.03 0.37 -0.44 -0.55 8.60 7.95 2cueA9 GLU 20 HA -0.02 0.05 0.39 -0.75 4.29 3.97 2cueA9 GLU 20 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.02 2cueA9 GLU 20 HB3 -0.00 0.04 0.10 -0.04 1.99 2.08 2cueA9 GLU 20 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.22 2cueA9 GLU 20 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.22 2cueA9 ALA 21 H -0.11 0.27 -0.27 -0.55 8.40 7.74 2cueA9 ALA 21 HA -0.09 0.07 0.52 -0.75 4.34 4.10 2cueA9 ALA 21 HB3 -0.10 0.04 0.04 -0.04 1.41 1.36 2cueA9 LEU 22 H -0.38 0.58 -0.17 -0.55 8.37 7.85 2cueA9 LEU 22 HA -0.52 0.05 0.42 -0.75 4.35 3.54 2cueA9 LEU 22 HB2 -1.26 0.02 0.04 -0.04 1.64 0.39 2cueA9 LEU 22 HB3 -3.25 0.00 -0.06 -0.04 1.64 -1.70 2cueA9 LEU 22 HG -0.58 0.01 -0.09 -0.04 1.64 0.94 2cueA9 LEU 22 HD13 -1.13 -0.03 -0.23 -0.04 0.93 -0.50 2cueA9 LEU 22 HD23 -0.53 -0.01 -0.07 -0.04 0.89 0.24 2cueA9 GLU 23 H -0.29 0.34 -0.44 -0.55 8.60 7.65 2cueA9 GLU 23 HA 0.08 0.11 0.59 -0.75 4.29 4.32 2cueA9 GLU 23 HB2 0.00 0.14 0.18 -0.04 2.09 2.37 2cueA9 GLU 23 HB3 0.07 -0.03 -0.04 -0.04 1.99 1.95 2cueA9 GLU 23 HG2 0.37 -0.03 -0.02 -0.04 2.34 2.63 2cueA9 GLU 23 HG3 0.30 0.11 -0.01 -0.04 2.34 2.69 2cueA9 LYS 24 H -0.07 0.42 -0.08 -0.55 8.42 8.14 2cueA9 LYS 24 HA 0.02 0.05 0.39 -0.75 4.32 4.03 2cueA9 LYS 24 HB2 -0.02 0.18 0.20 -0.04 1.87 2.18 2cueA9 LYS 24 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 2cueA9 LYS 24 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2cueA9 LYS 24 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 2cueA9 LYS 24 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.64 2cueA9 LYS 24 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2cueA9 LYS 24 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2cueA9 LYS 24 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2cueA9 GLU 25 H -0.04 0.32 -0.43 -0.55 8.60 7.91 2cueA9 GLU 25 HA 0.06 0.06 0.46 -0.75 4.29 4.11 2cueA9 GLU 25 HB2 0.04 0.02 0.05 -0.04 2.09 2.16 2cueA9 GLU 25 HB3 0.21 0.09 -0.02 -0.04 1.99 2.24 2cueA9 GLU 25 HG2 0.08 -0.05 -0.08 -0.04 2.34 2.25 2cueA9 GLU 25 HG3 0.28 0.07 -0.11 -0.04 2.34 2.55 2cueA9 PHE 26 H 0.08 0.16 -0.58 -0.55 8.34 7.44 2cueA9 PHE 26 HA 0.14 0.31 0.52 -0.75 4.62 4.83 2cueA9 PHE 26 HB2 -0.57 0.09 0.11 -0.04 3.15 2.74 2cueA9 PHE 26 HB3 -0.07 0.06 0.17 -0.04 3.06 3.17 2cueA9 PHE 26 HD2 -0.33 0.04 -0.14 -0.04 7.28 6.81 2cueA9 PHE 26 HE2 -0.43 0.03 -0.02 -0.04 7.38 6.91 2cueA9 PHE 26 HZ -0.68 -0.05 -0.17 -0.04 7.32 6.38 2cueA9 GLU 27 H 0.15 0.63 -0.04 -0.55 8.60 8.80 2cueA9 GLU 27 HA 0.07 0.02 0.30 -0.75 4.29 3.93 2cueA9 GLU 27 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 2cueA9 GLU 27 HB3 0.12 0.02 0.07 -0.04 1.99 2.16 2cueA9 GLU 27 HG2 0.05 0.03 0.15 -0.04 2.34 2.53 2cueA9 GLU 27 HG3 0.03 0.06 -0.27 -0.04 2.34 2.12 2cueA9 ARG 28 H 0.01 0.12 -0.77 -0.55 8.46 7.27 2cueA9 ARG 28 HA -0.04 0.11 0.64 -0.75 4.34 4.30 2cueA9 ARG 28 HB2 0.01 0.11 0.04 -0.04 1.90 2.01 2cueA9 ARG 28 HB3 -0.00 0.03 -0.02 -0.04 1.80 1.77 2cueA9 ARG 28 HG2 -0.01 -0.05 -0.03 -0.04 1.67 1.54 2cueA9 ARG 28 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.62 2cueA9 ARG 28 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 2cueA9 ARG 28 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2cueA9 THR 29 H -0.03 0.35 -0.21 -0.55 8.28 7.84 2cueA9 THR 29 HA -0.20 0.07 0.65 -0.75 4.39 4.15 2cueA9 THR 29 HB -0.05 0.08 -0.14 -0.04 4.32 4.17 2cueA9 THR 29 HG23 0.03 0.07 -0.01 -0.04 1.22 1.27 2cueA9 HIS 30 H -0.46 0.16 0.08 -0.55 8.41 7.64 2cueA9 HIS 30 HA -0.90 0.14 0.51 -0.75 4.63 3.63 2cueA9 HIS 30 HB2 -1.10 -0.04 0.06 -0.04 3.26 2.15 2cueA9 HIS 30 HB3 -0.86 -0.01 0.12 -0.04 3.20 2.41 2cueA9 HIS 30 HD2 -0.81 -0.03 0.01 -0.04 6.97 6.10 2cueA9 HIS 30 HE1 -1.03 0.04 -0.08 -0.04 7.75 6.63 2cueA9 TYR 31 H -0.13 -0.01 -0.51 -0.55 8.29 7.10 2cueA9 TYR 31 HA 0.03 0.25 0.77 -0.75 4.56 4.85 2cueA9 TYR 31 HB2 -0.02 -0.05 0.12 -0.04 3.06 3.07 2cueA9 TYR 31 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.93 2cueA9 TYR 31 HD2 0.02 0.03 -0.03 -0.04 7.15 7.14 2cueA9 TYR 31 HE2 0.05 0.01 -0.03 -0.04 6.85 6.83 2cueA9 PRO 32 HA -0.03 0.03 0.44 -0.51 4.44 4.36 2cueA9 PRO 32 HB2 -0.21 -0.13 0.02 -0.04 2.28 1.92 2cueA9 PRO 32 HB3 -0.12 0.14 0.02 -0.04 2.02 2.03 2cueA9 PRO 32 HG2 -0.67 -0.06 0.04 -0.04 2.03 1.30 2cueA9 PRO 32 HG3 -1.75 0.09 -0.06 -0.04 2.03 0.27 2cueA9 PRO 32 HD2 -0.24 0.12 -0.00 -0.04 3.68 3.52 2cueA9 PRO 32 HD3 -0.01 0.36 -0.27 -0.04 3.65 3.69 2cueA9 ASP 33 H 0.01 0.22 0.27 -0.55 8.40 8.36 2cueA9 ASP 33 HA -0.02 0.14 0.30 -0.75 4.63 4.30 2cueA9 ASP 33 HB2 0.07 -0.03 0.11 -0.04 2.71 2.81 2cueA9 ASP 33 HB3 0.02 -0.10 0.20 -0.04 2.70 2.78 2cueA9 VAL 34 H -0.08 0.22 0.19 -0.55 8.24 8.02 2cueA9 VAL 34 HA -0.09 0.11 0.45 -0.75 4.13 3.84 2cueA9 VAL 34 HB -0.14 0.06 0.16 -0.04 2.12 2.17 2cueA9 VAL 34 HG13 -0.42 -0.00 0.01 -0.04 0.97 0.51 2cueA9 VAL 34 HG23 -0.16 0.01 0.04 -0.04 0.95 0.79 2cueA9 PHE 35 H -0.02 0.08 -0.31 -0.55 8.34 7.54 2cueA9 PHE 35 HA -0.02 0.10 0.41 -0.75 4.62 4.35 2cueA9 PHE 35 HB2 -0.02 -0.04 0.02 -0.04 3.15 3.07 2cueA9 PHE 35 HB3 -0.02 0.07 -0.00 -0.04 3.06 3.07 2cueA9 PHE 35 HD2 -0.02 -0.00 0.04 -0.04 7.28 7.26 2cueA9 PHE 35 HE2 -0.01 0.03 0.00 -0.04 7.38 7.35 2cueA9 PHE 35 HZ -0.01 0.03 -0.00 -0.04 7.32 7.29 2cueA9 ALA 36 H 0.04 0.41 -0.65 -0.55 8.40 7.66 2cueA9 ALA 36 HA 0.03 0.16 0.70 -0.75 4.34 4.47 2cueA9 ALA 36 HB3 -0.02 0.05 -0.08 -0.04 1.41 1.32 2cueA9 ARG 37 H -0.07 0.63 0.03 -0.55 8.46 8.50 2cueA9 ARG 37 HA -0.11 0.04 0.35 -0.75 4.34 3.87 2cueA9 ARG 37 HB2 -0.08 -0.00 0.14 -0.04 1.90 1.92 2cueA9 ARG 37 HB3 -0.07 -0.07 0.04 -0.04 1.80 1.67 2cueA9 ARG 37 HG2 -0.26 -0.06 0.01 -0.04 1.67 1.32 2cueA9 ARG 37 HG3 -0.17 0.40 0.07 -0.04 1.67 1.93 2cueA9 ARG 37 HD2 -0.06 0.04 0.09 -0.04 3.22 3.25 2cueA9 ARG 37 HD3 -0.14 -0.03 -0.05 -0.04 3.22 2.96 2cueA9 GLU 38 H -0.03 0.43 -0.28 -0.55 8.60 8.18 2cueA9 GLU 38 HA -0.01 0.01 0.44 -0.75 4.29 3.97 2cueA9 GLU 38 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 2cueA9 GLU 38 HB3 0.01 -0.00 -0.03 -0.04 1.99 1.93 2cueA9 GLU 38 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 2cueA9 GLU 38 HG3 -0.06 0.11 0.13 -0.04 2.34 2.47 2cueA9 ARG 39 H 0.03 0.24 -0.25 -0.55 8.46 7.93 2cueA9 ARG 39 HA 0.02 0.03 0.36 -0.75 4.34 3.99 2cueA9 ARG 39 HB2 0.02 0.14 0.20 -0.04 1.90 2.22 2cueA9 ARG 39 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.74 2cueA9 ARG 39 HG2 0.03 -0.05 0.07 -0.04 1.67 1.67 2cueA9 ARG 39 HG3 0.07 0.09 0.13 -0.04 1.67 1.91 2cueA9 ARG 39 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 2cueA9 ARG 39 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2cueA9 LEU 40 H -0.01 0.61 -0.24 -0.55 8.37 8.18 2cueA9 LEU 40 HA -0.03 0.04 0.44 -0.75 4.35 4.05 2cueA9 LEU 40 HB2 -0.03 0.15 0.06 -0.04 1.64 1.77 2cueA9 LEU 40 HB3 -0.05 0.04 -0.02 -0.04 1.64 1.57 2cueA9 LEU 40 HG -0.07 -0.10 -0.06 -0.04 1.64 1.37 2cueA9 LEU 40 HD13 -0.03 0.05 -0.04 -0.04 0.93 0.86 2cueA9 LEU 40 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.61 2cueA9 ALA 41 H -0.02 0.54 -0.24 -0.55 8.40 8.14 2cueA9 ALA 41 HA -0.01 -0.01 0.40 -0.75 4.34 3.96 2cueA9 ALA 41 HB3 -0.00 0.08 0.21 -0.04 1.41 1.66 2cueA9 ALA 42 H -0.01 0.42 -0.40 -0.55 8.40 7.87 2cueA9 ALA 42 HA 0.00 0.07 0.70 -0.75 4.34 4.35 2cueA9 ALA 42 HB3 0.00 0.03 0.08 -0.04 1.41 1.47 2cueA9 LYS 43 H -0.02 0.28 -0.24 -0.55 8.42 7.89 2cueA9 LYS 43 HA -0.01 0.07 0.55 -0.75 4.32 4.17 2cueA9 LYS 43 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 2cueA9 LYS 43 HB3 -0.04 0.03 0.21 -0.04 1.79 1.96 2cueA9 LYS 43 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.26 2cueA9 LYS 43 HG3 -0.02 -0.00 0.12 -0.04 1.46 1.51 2cueA9 LYS 43 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 2cueA9 LYS 43 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 2cueA9 LYS 43 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 2cueA9 LYS 43 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 2cueA9 ILE 44 H -0.03 0.42 -0.11 -0.55 8.25 7.98 2cueA9 ILE 44 HA -0.02 0.21 0.83 -0.75 4.18 4.45 2cueA9 ILE 44 HB -0.04 -0.09 0.08 -0.04 1.89 1.79 2cueA9 ILE 44 HG12 -0.06 0.26 -0.03 -0.04 1.49 1.62 2cueA9 ILE 44 HG13 -0.04 -0.04 -0.18 -0.04 1.21 0.90 2cueA9 ILE 44 HG23 -0.09 0.03 -0.01 -0.04 0.93 0.81 2cueA9 ILE 44 HD13 -0.19 -0.03 -0.14 -0.04 0.88 0.47 2cueA9 ASP 45 H -0.00 0.06 -0.28 -0.55 8.40 7.63 2cueA9 ASP 45 HA 0.01 0.07 0.41 -0.75 4.63 4.36 2cueA9 ASP 45 HB2 0.01 -0.01 -0.27 -0.04 2.71 2.39 2cueA9 ASP 45 HB3 0.02 0.07 0.26 -0.04 2.70 3.01 2cueA9 LEU 46 H 0.01 0.52 0.17 -0.55 8.37 8.52 2cueA9 LEU 46 HA 0.07 0.22 0.94 -0.75 4.35 4.83 2cueA9 LEU 46 HB2 0.02 -0.05 -0.08 -0.04 1.64 1.49 2cueA9 LEU 46 HB3 0.11 -0.05 -0.02 -0.04 1.64 1.64 2cueA9 LEU 46 HG 0.10 0.20 -0.36 -0.04 1.64 1.53 2cueA9 LEU 46 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.81 2cueA9 LEU 46 HD23 0.29 -0.00 0.08 -0.04 0.89 1.22 2cueA9 PRO 47 HA 0.03 0.13 0.51 -0.51 4.44 4.60 2cueA9 PRO 47 HB2 0.04 -0.16 0.09 -0.04 2.28 2.22 2cueA9 PRO 47 HB3 0.03 0.15 0.14 -0.04 2.02 2.31 2cueA9 PRO 47 HG2 0.10 -0.16 0.20 -0.04 2.03 2.13 2cueA9 PRO 47 HG3 0.06 0.15 0.13 -0.04 2.03 2.32 2cueA9 PRO 47 HD2 0.13 0.11 0.28 -0.04 3.68 4.16 2cueA9 PRO 47 HD3 0.06 0.26 0.22 -0.04 3.65 4.15 2cueA9 GLU 48 H 0.01 0.24 0.21 -0.55 8.60 8.51 2cueA9 GLU 48 HA -0.00 0.13 0.32 -0.75 4.29 3.99 2cueA9 GLU 48 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 2cueA9 GLU 48 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.95 2cueA9 GLU 48 HG2 -0.03 -0.01 0.09 -0.04 2.34 2.34 2cueA9 GLU 48 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.13 2cueA9 ALA 49 H 0.04 -0.05 -0.79 -0.55 8.40 7.06 2cueA9 ALA 49 HA 0.04 0.14 0.57 -0.75 4.34 4.34 2cueA9 ALA 49 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 2cueA9 ARG 50 H 0.10 0.31 -0.04 -0.55 8.46 8.28 2cueA9 ARG 50 HA 0.23 0.08 0.48 -0.75 4.34 4.38 2cueA9 ARG 50 HB2 0.19 0.12 0.21 -0.04 1.90 2.37 2cueA9 ARG 50 HB3 0.47 0.03 -0.01 -0.04 1.80 2.25 2cueA9 ARG 50 HG2 0.13 -0.07 0.06 -0.04 1.67 1.75 2cueA9 ARG 50 HG3 0.16 0.03 0.12 -0.04 1.67 1.94 2cueA9 ARG 50 HD2 0.10 0.10 0.08 -0.04 3.22 3.46 2cueA9 ARG 50 HD3 0.28 -0.04 0.09 -0.04 3.22 3.50 2cueA9 ILE 51 H 0.10 0.36 -0.12 -0.55 8.25 8.05 2cueA9 ILE 51 HA 0.13 0.04 0.27 -0.75 4.18 3.86 2cueA9 ILE 51 HB -0.02 0.04 0.03 -0.04 1.89 1.89 2cueA9 ILE 51 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.32 2cueA9 ILE 51 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.06 2cueA9 ILE 51 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.67 2cueA9 ILE 51 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 2cueA9 GLN 52 H 0.08 0.24 -0.42 -0.55 8.47 7.83 2cueA9 GLN 52 HA 0.09 0.05 0.33 -0.75 4.36 4.07 2cueA9 GLN 52 HB2 0.10 0.07 0.07 -0.04 2.15 2.35 2cueA9 GLN 52 HB3 0.07 -0.02 0.06 -0.04 2.02 2.09 2cueA9 GLN 52 HG2 0.01 -0.05 0.12 -0.04 2.40 2.44 2cueA9 GLN 52 HG3 0.05 0.03 0.23 -0.04 2.39 2.66 2cueA9 GLN 52 HE21 0.02 -0.00 -0.09 -0.04 6.97 6.85 2cueA9 GLN 52 HE22 0.00 -0.06 -0.02 -0.04 7.69 7.57 2cueA9 VAL 53 H 0.19 0.35 -0.20 -0.55 8.24 8.03 2cueA9 VAL 53 HA 0.16 -0.01 0.46 -0.75 4.13 3.98 2cueA9 VAL 53 HB 0.28 0.12 0.22 -0.04 2.12 2.70 2cueA9 VAL 53 HG13 0.13 -0.02 -0.02 -0.04 0.97 1.02 2cueA9 VAL 53 HG23 0.12 -0.01 0.11 -0.04 0.95 1.13 2cueA9 TRP 54 H 0.43 0.57 0.00 -0.55 7.97 8.42 2cueA9 TRP 54 HA 0.07 -0.01 0.34 -0.75 4.62 4.27 2cueA9 TRP 54 HB2 -0.30 -0.00 0.04 -0.04 3.23 2.93 2cueA9 TRP 54 HB3 -0.00 0.11 0.07 -0.04 3.23 3.36 2cueA9 TRP 54 HD1 -0.88 0.03 -0.08 -0.04 7.22 6.25 2cueA9 TRP 54 HE1 -0.20 -0.09 -0.08 -0.04 10.20 9.79 2cueA9 TRP 54 HE3 -0.52 0.12 -0.79 -0.04 7.59 6.35 2cueA9 TRP 54 HZ2 -0.24 -0.01 -0.11 -0.04 7.44 7.04 2cueA9 TRP 54 HZ3 -1.08 0.01 -0.03 -0.04 7.13 5.98 2cueA9 TRP 54 HH2 -0.48 -0.04 -0.12 -0.04 7.19 6.51 2cueA9 PHE 55 H 0.66 0.56 -0.43 -0.55 8.34 8.58 2cueA9 PHE 55 HA 0.42 0.03 0.56 -0.75 4.62 4.88 2cueA9 PHE 55 HB2 0.25 0.11 0.15 -0.04 3.15 3.62 2cueA9 PHE 55 HB3 0.28 0.05 0.04 -0.04 3.06 3.38 2cueA9 PHE 55 HD2 0.27 0.19 -0.02 -0.04 7.28 7.68 2cueA9 PHE 55 HE2 -0.07 0.12 -0.07 -0.04 7.38 7.32 2cueA9 PHE 55 HZ -0.02 -0.11 -0.23 -0.04 7.32 6.92 2cueA9 SER 56 H 0.28 0.57 0.08 -0.55 8.46 8.84 2cueA9 SER 56 HA 0.19 0.01 0.45 -0.75 4.49 4.38 2cueA9 SER 56 HB2 0.14 0.02 0.16 -0.04 3.95 4.24 2cueA9 SER 56 HB3 0.11 0.09 0.30 -0.04 3.93 4.38 2cueA9 ASN 57 H -0.01 0.56 -0.01 -0.55 8.53 8.53 2cueA9 ASN 57 HA -0.05 0.01 0.40 -0.75 4.76 4.36 2cueA9 ASN 57 HB2 -0.19 0.12 0.07 -0.04 2.88 2.83 2cueA9 ASN 57 HB3 -0.20 -0.03 -0.04 -0.04 2.79 2.48 2cueA9 ASN 57 HD21 -0.01 0.08 -0.04 -0.04 7.03 7.02 2cueA9 ASN 57 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.66 2cueA9 ARG 58 H -0.34 0.31 -0.52 -0.55 8.46 7.35 2cueA9 ARG 58 HA -0.61 -0.03 0.40 -0.75 4.34 3.34 2cueA9 ARG 58 HB2 -1.20 0.30 0.26 -0.04 1.90 1.22 2cueA9 ARG 58 HB3 -0.72 0.14 0.20 -0.04 1.80 1.38 2cueA9 ARG 58 HG2 -2.27 0.02 -0.00 -0.04 1.67 -0.62 2cueA9 ARG 58 HG3 -1.85 -0.08 -0.08 -0.04 1.67 -0.37 2cueA9 ARG 58 HD2 -0.84 -0.07 0.03 -0.04 3.22 2.29 2cueA9 ARG 58 HD3 -2.00 0.05 -0.00 -0.04 3.22 1.23 2cueA9 ARG 59 H 0.03 0.68 -0.02 -0.55 8.46 8.60 2cueA9 ARG 59 HA 0.26 -0.02 0.39 -0.75 4.34 4.22 2cueA9 ARG 59 HB2 0.16 0.14 0.15 -0.04 1.90 2.31 2cueA9 ARG 59 HB3 0.22 -0.08 0.08 -0.04 1.80 1.98 2cueA9 ARG 59 HG2 0.08 -0.08 0.10 -0.04 1.67 1.73 2cueA9 ARG 59 HG3 0.30 0.24 0.22 -0.04 1.67 2.39 2cueA9 ARG 59 HD2 0.24 0.04 0.14 -0.04 3.22 3.59 2cueA9 ARG 59 HD3 0.37 -0.10 0.04 -0.04 3.22 3.49 2cueA9 ALA 60 H 0.02 0.35 -0.44 -0.55 8.40 7.79 2cueA9 ALA 60 HA 0.08 0.01 0.45 -0.75 4.34 4.12 2cueA9 ALA 60 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2cueA9 LYS 61 H -0.07 0.51 -0.01 -0.55 8.42 8.30 2cueA9 LYS 61 HA -0.05 0.01 0.44 -0.75 4.32 3.97 2cueA9 LYS 61 HB2 -0.14 -0.02 0.10 -0.04 1.87 1.77 2cueA9 LYS 61 HB3 -0.20 0.13 0.19 -0.04 1.79 1.88 2cueA9 LYS 61 HG2 -0.08 0.01 -0.20 -0.04 1.46 1.15 2cueA9 LYS 61 HG3 -0.07 -0.05 0.05 -0.04 1.46 1.35 2cueA9 LYS 61 HD2 -0.13 -0.02 -0.01 -0.04 1.69 1.49 2cueA9 LYS 61 HD3 -0.21 0.01 -0.03 -0.04 1.68 1.41 2cueA9 LYS 61 HE2 -0.08 0.00 -0.04 -0.04 2.99 2.83 2cueA9 LYS 61 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.86 2cueA9 TRP 62 H 0.16 0.64 -0.18 -0.55 7.97 8.04 2cueA9 TRP 62 HA -0.02 0.04 0.52 -0.75 4.62 4.40 2cueA9 TRP 62 HB2 0.03 0.01 0.02 -0.04 3.23 3.24 2cueA9 TRP 62 HB3 0.06 0.07 0.13 -0.04 3.23 3.45 2cueA9 TRP 62 HD1 0.12 -0.01 -0.02 -0.04 7.22 7.27 2cueA9 TRP 62 HE1 0.13 0.01 -0.03 -0.04 10.20 10.28 2cueA9 TRP 62 HE3 0.12 0.07 -0.05 -0.04 7.59 7.69 2cueA9 TRP 62 HZ2 0.09 0.01 -0.03 -0.04 7.44 7.48 2cueA9 TRP 62 HZ3 0.13 -0.01 -0.02 -0.04 7.13 7.18 2cueA9 TRP 62 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.18 2cueA9 ARG 63 H 0.35 0.76 0.07 -0.55 8.46 9.08 2cueA9 ARG 63 HA -0.25 0.00 0.39 -0.75 4.34 3.73 2cueA9 ARG 63 HB2 0.13 0.07 0.20 -0.04 1.90 2.26 2cueA9 ARG 63 HB3 0.08 -0.05 0.02 -0.04 1.80 1.81 2cueA9 ARG 63 HG2 0.46 -0.06 0.05 -0.04 1.67 2.08 2cueA9 ARG 63 HG3 0.60 0.15 0.16 -0.04 1.67 2.54 2cueA9 ARG 63 HD2 0.28 -0.04 -0.03 -0.04 3.22 3.38 2cueA9 ARG 63 HD3 0.18 -0.01 -0.06 -0.04 3.22 3.29 2cueA9 ARG 64 H -0.01 0.58 -0.18 -0.55 8.46 8.29 2cueA9 ARG 64 HA -0.06 0.01 0.41 -0.75 4.34 3.95 2cueA9 ARG 64 HB2 -0.04 -0.07 0.07 -0.04 1.90 1.82 2cueA9 ARG 64 HB3 -0.02 0.20 0.16 -0.04 1.80 2.10 2cueA9 ARG 64 HG2 -0.05 0.16 0.16 -0.04 1.67 1.91 2cueA9 ARG 64 HG3 -0.06 -0.03 -0.30 -0.04 1.67 1.24 2cueA9 ARG 64 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.11 2cueA9 ARG 64 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.06 2cueA9 GLU 65 H -0.12 0.40 -0.32 -0.55 8.60 8.01 2cueA9 GLU 65 HA -0.10 -0.02 0.45 -0.75 4.29 3.87 2cueA9 GLU 65 HB2 -0.18 0.08 0.27 -0.04 2.09 2.22 2cueA9 GLU 65 HB3 -0.11 -0.07 0.01 -0.04 1.99 1.78 2cueA9 GLU 65 HG2 -0.07 -0.02 0.15 -0.04 2.34 2.36 2cueA9 GLU 65 HG3 -0.05 -0.01 0.07 -0.04 2.34 2.31 2cueA9 GLU 66 H -0.48 0.77 0.06 -0.55 8.60 8.41 2cueA9 GLU 66 HA -0.32 -0.03 0.31 -0.75 4.29 3.50 2cueA9 GLU 66 HB2 -1.19 0.16 0.13 -0.04 2.09 1.15 2cueA9 GLU 66 HB3 -0.50 0.06 0.00 -0.04 1.99 1.50 2cueA9 GLU 66 HG2 -0.58 -0.02 0.04 -0.04 2.34 1.73 2cueA9 GLU 66 HG3 -0.51 -0.03 -0.01 -0.04 2.34 1.75 2cueA9 LYS 67 H -0.20 0.28 -0.80 -0.55 8.42 7.14 2cueA9 LYS 67 HA -0.10 0.03 0.54 -0.75 4.32 4.04 2cueA9 LYS 67 HB2 -0.09 0.05 0.10 -0.04 1.87 1.89 2cueA9 LYS 67 HB3 -0.08 0.13 0.18 -0.04 1.79 1.99 2cueA9 LYS 67 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 2cueA9 LYS 67 HG3 -0.05 -0.05 -0.11 -0.04 1.46 1.21 2cueA9 LYS 67 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 2cueA9 LYS 67 HD3 -0.06 0.01 0.04 -0.04 1.68 1.63 2cueA9 LYS 67 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2cueA9 LYS 67 HE3 -0.04 0.05 0.00 -0.04 2.99 2.96 2cueA9 LEU 68 H -0.09 0.51 0.20 -0.55 8.37 8.44 2cueA9 LEU 68 HA -0.05 -0.03 0.41 -0.75 4.35 3.92 2cueA9 LEU 68 HB2 -0.06 0.05 0.14 -0.04 1.64 1.72 2cueA9 LEU 68 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.56 2cueA9 LEU 68 HG -0.06 0.20 0.20 -0.04 1.64 1.94 2cueA9 LEU 68 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 2cueA9 LEU 68 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 2cueA9 ARG 69 H -0.09 0.77 -0.41 -0.55 8.46 8.17 2cueA9 ARG 69 HA -0.05 -0.01 0.23 -0.75 4.34 3.76 2cueA9 ARG 69 HB2 -0.09 -0.03 -0.09 -0.04 1.90 1.65 2cueA9 ARG 69 HB3 -0.08 0.23 -0.04 -0.04 1.80 1.87 2cueA9 ARG 69 HG2 -0.04 -0.01 -0.11 -0.04 1.67 1.47 2cueA9 ARG 69 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.56 2cueA9 ARG 69 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 2cueA9 ARG 69 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.12 2cueA9 ASN 70 H -0.06 0.61 -0.51 -0.55 8.53 8.02 2cueA9 ASN 70 HA -0.03 0.04 0.54 -0.75 4.76 4.56 2cueA9 ASN 70 HB2 -0.04 -0.00 0.14 -0.04 2.88 2.93 2cueA9 ASN 70 HB3 -0.04 0.16 0.18 -0.04 2.79 3.05 2cueA9 ASN 70 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.98 2cueA9 ASN 70 HD22 -0.02 -0.05 -0.03 -0.04 7.74 7.60 2cueA9 GLN 71 H -0.03 0.31 0.00 -0.55 8.47 8.20 2cueA9 GLN 71 HA -0.02 0.08 0.61 -0.75 4.36 4.28 2cueA9 GLN 71 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.19 2cueA9 GLN 71 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 2cueA9 GLN 71 HG2 -0.03 0.07 0.17 -0.04 2.40 2.56 2cueA9 GLN 71 HG3 -0.02 0.03 -0.32 -0.04 2.39 2.03 2cueA9 GLN 71 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 2cueA9 GLN 71 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 2cueA9 ARG 72 H -0.03 0.30 -0.52 -0.55 8.46 7.66 2cueA9 ARG 72 HA -0.02 0.15 0.77 -0.75 4.34 4.49 2cueA9 ARG 72 HB2 -0.03 0.03 -0.11 -0.04 1.90 1.75 2cueA9 ARG 72 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.67 2cueA9 ARG 72 HG2 -0.02 -0.07 -0.03 -0.04 1.67 1.52 2cueA9 ARG 72 HG3 -0.02 0.00 0.07 -0.04 1.67 1.68 2cueA9 ARG 72 HD2 -0.02 0.07 0.01 -0.04 3.22 3.24 2cueA9 ARG 72 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.06 2cueA9 ARG 73 H -0.02 0.17 -0.52 -0.55 8.46 7.54 2cueA9 ARG 73 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 2cueA9 ARG 73 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.82 2cueA9 ARG 73 HB3 -0.01 -0.00 -0.09 -0.04 1.80 1.66 2cueA9 ARG 73 HG2 -0.02 0.20 0.19 -0.04 1.67 2.00 2cueA9 ARG 73 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.66 2cueA9 ARG 73 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.17 2cueA9 ARG 73 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 2cueA9 GLN 74 H -0.01 0.03 0.17 -0.55 8.47 8.12 2cueA9 GLN 74 HA -0.01 0.02 0.47 -0.75 4.36 4.09 2cueA9 GLN 74 HB2 -0.00 -0.03 0.18 -0.04 2.15 2.25 2cueA9 GLN 74 HB3 -0.00 -0.04 0.15 -0.04 2.02 2.09 2cueA9 GLN 74 HG2 -0.00 -0.08 0.00 -0.04 2.40 2.29 2cueA9 GLN 74 HG3 -0.00 0.20 -0.05 -0.04 2.39 2.50 2cueA9 GLN 74 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 2cueA9 GLN 74 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 2cueA9 SER 75 H -0.01 0.06 0.24 -0.55 8.46 8.21 2cueA9 SER 75 HA -0.00 0.06 0.43 -0.75 4.49 4.22 2cueA9 SER 75 HB2 -0.00 -0.13 0.15 -0.04 3.95 3.93 2cueA9 SER 75 HB3 -0.01 0.06 0.13 -0.04 3.93 4.08 2cueA9 GLY 76 H -0.00 0.02 0.12 -0.55 8.43 8.02 2cueA9 GLY 76 HA2 -0.00 0.06 0.33 -0.51 4.01 3.89 2cueA9 GLY 76 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.80 2cueA9 PRO 77 HA -0.00 0.06 0.46 -0.51 4.44 4.45 2cueA9 PRO 77 HB2 0.00 0.03 -0.06 -0.04 2.28 2.21 2cueA9 PRO 77 HB3 0.00 0.03 0.10 -0.04 2.02 2.10 2cueA9 PRO 77 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 2cueA9 PRO 77 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2cueA9 PRO 77 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 2cueA9 PRO 77 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2cueA9 SER 78 H -0.00 0.13 0.17 -0.55 8.46 8.21 2cueA9 SER 78 HA -0.00 0.13 0.67 -0.75 4.49 4.53 2cueA9 SER 78 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 2cueA9 SER 78 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 2cueA9 SER 79 H -0.00 0.15 0.10 -0.55 8.46 8.17 2cueA9 SER 79 HA 0.00 0.02 0.44 -0.75 4.49 4.20 2cueA9 SER 79 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 2cueA9 SER 79 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 2cueA9 GLY 80 H 0.00 0.21 0.19 -0.55 8.43 8.28 2cueA9 GLY 80 HA2 0.00 0.12 0.25 -0.51 4.01 3.87 2cueA9 GLY 80 HA3 0.00 0.04 0.19 -0.51 4.01 3.74