============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 -4.210 7.309 -1.344 -99.200 -91.000 TYR 10 0.840 -4.752 3.198 -7.851 -99.200 -91.000 PHE 28 1.000 0.260 -0.916 3.913 -99.200 -91.000 HIS 29 0.900 0.190 -7.807 4.502 -99.200 -91.000 TYR 35 0.840 10.258 2.703 2.413 -99.200 -91.000 HIS 36 0.900 7.030 -2.800 10.947 -99.200 -91.000 PHE 49 1.000 3.884 1.865 8.305 -99.200 -91.000 TYR 56 0.840 -3.816 -1.979 3.387 -99.200 -91.000 TYR 68 0.840 -6.979 6.734 -5.113 -99.200 -91.000 HIS 73 0.900 -3.618 11.722 -4.843 -99.200 -91.000 PHE 76 1.000 -11.240 9.262 -1.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctrA9 GLY 1 HA2 0.02 -0.05 0.19 -0.51 4.01 3.66 2ctrA9 GLY 1 HA3 0.02 -0.08 0.22 -0.51 4.01 3.66 2ctrA9 SER 2 H 0.02 0.15 0.13 -0.55 8.46 8.21 2ctrA9 SER 2 HA 0.03 0.19 0.85 -0.75 4.49 4.80 2ctrA9 SER 2 HB2 0.04 -0.01 -0.14 -0.04 3.95 3.80 2ctrA9 SER 2 HB3 0.03 0.01 -0.03 -0.04 3.93 3.89 2ctrA9 SER 3 H 0.02 0.19 0.16 -0.55 8.46 8.28 2ctrA9 SER 3 HA 0.01 0.16 0.98 -0.75 4.49 4.88 2ctrA9 SER 3 HB2 0.01 -0.04 0.03 -0.04 3.95 3.92 2ctrA9 SER 3 HB3 0.01 0.04 -0.07 -0.04 3.93 3.86 2ctrA9 GLY 4 H 0.01 0.08 0.12 -0.55 8.43 8.09 2ctrA9 GLY 4 HA2 0.01 -0.00 0.34 -0.51 4.01 3.84 2ctrA9 GLY 4 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 2ctrA9 SER 5 H -0.00 0.13 0.15 -0.55 8.46 8.19 2ctrA9 SER 5 HA 0.01 0.19 0.85 -0.75 4.49 4.78 2ctrA9 SER 5 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.91 2ctrA9 SER 5 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 2ctrA9 SER 6 H -0.00 0.07 0.13 -0.55 8.46 8.10 2ctrA9 SER 6 HA -0.01 0.02 0.35 -0.75 4.49 4.10 2ctrA9 SER 6 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2ctrA9 SER 6 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.86 2ctrA9 GLY 7 H -0.04 0.06 0.07 -0.55 8.43 7.98 2ctrA9 GLY 7 HA2 -0.08 0.21 0.71 -0.51 4.01 4.34 2ctrA9 GLY 7 HA3 -0.12 0.01 0.34 -0.51 4.01 3.72 2ctrA9 SER 8 H -0.16 0.14 0.19 -0.55 8.46 8.09 2ctrA9 SER 8 HA -0.79 0.27 0.90 -0.75 4.49 4.12 2ctrA9 SER 8 HB2 -0.04 0.00 0.11 -0.04 3.95 3.98 2ctrA9 SER 8 HB3 0.09 -0.03 0.09 -0.04 3.93 4.04 2ctrA9 TYR 9 H -0.34 0.24 0.19 -0.55 8.29 7.82 2ctrA9 TYR 9 HA -0.12 0.11 0.39 -0.75 4.56 4.19 2ctrA9 TYR 9 HB2 -0.54 -0.06 0.17 -0.04 3.06 2.59 2ctrA9 TYR 9 HB3 -0.33 0.11 0.04 -0.04 2.98 2.75 2ctrA9 TYR 9 HD2 -0.74 -0.00 0.05 -0.04 7.15 6.41 2ctrA9 TYR 9 HE2 -0.33 0.02 -0.01 -0.04 6.85 6.48 2ctrA9 TYR 10 H -0.06 0.13 -0.07 -0.55 8.29 7.73 2ctrA9 TYR 10 HA 0.10 0.07 0.31 -0.75 4.56 4.29 2ctrA9 TYR 10 HB2 0.08 -0.12 -0.02 -0.04 3.06 2.96 2ctrA9 TYR 10 HB3 0.06 0.27 0.04 -0.04 2.98 3.30 2ctrA9 TYR 10 HD2 0.10 0.00 -0.09 -0.04 7.15 7.12 2ctrA9 TYR 10 HE2 -0.09 0.06 0.03 -0.04 6.85 6.81 2ctrA9 ASP 11 H 0.13 0.15 -0.84 -0.55 8.40 7.30 2ctrA9 ASP 11 HA 0.08 0.12 0.65 -0.75 4.63 4.73 2ctrA9 ASP 11 HB2 0.02 0.01 0.20 -0.04 2.71 2.91 2ctrA9 ASP 11 HB3 0.02 0.03 -0.03 -0.04 2.70 2.69 2ctrA9 ILE 12 H 0.06 0.44 0.21 -0.55 8.25 8.41 2ctrA9 ILE 12 HA 0.01 0.00 0.34 -0.75 4.18 3.77 2ctrA9 ILE 12 HB 0.03 -0.03 0.09 -0.04 1.89 1.95 2ctrA9 ILE 12 HG12 0.01 -0.06 -0.07 -0.04 1.49 1.33 2ctrA9 ILE 12 HG13 0.04 0.07 -0.22 -0.04 1.21 1.06 2ctrA9 ILE 12 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 2ctrA9 ILE 12 HD13 0.12 0.02 -0.16 -0.04 0.88 0.83 2ctrA9 LEU 13 H 0.06 0.56 -0.24 -0.55 8.37 8.20 2ctrA9 LEU 13 HA 0.08 0.13 0.61 -0.75 4.35 4.41 2ctrA9 LEU 13 HB2 0.06 -0.05 -0.12 -0.04 1.64 1.50 2ctrA9 LEU 13 HB3 0.10 -0.00 -0.15 -0.04 1.64 1.54 2ctrA9 LEU 13 HG -0.08 -0.06 -0.14 -0.04 1.64 1.32 2ctrA9 LEU 13 HD13 -0.09 -0.02 -0.26 -0.04 0.93 0.52 2ctrA9 LEU 13 HD23 -0.04 0.08 -0.03 -0.04 0.89 0.86 2ctrA9 GLY 14 H 0.09 0.10 -0.35 -0.55 8.43 7.73 2ctrA9 GLY 14 HA2 0.08 0.02 0.35 -0.51 4.01 3.95 2ctrA9 GLY 14 HA3 0.08 0.11 0.67 -0.51 4.01 4.35 2ctrA9 VAL 15 H 0.15 0.24 0.16 -0.55 8.24 8.24 2ctrA9 VAL 15 HA 0.09 0.19 0.91 -0.75 4.13 4.58 2ctrA9 VAL 15 HB 0.15 -0.01 -0.03 -0.04 2.12 2.19 2ctrA9 VAL 15 HG13 0.10 0.02 -0.29 -0.04 0.97 0.76 2ctrA9 VAL 15 HG23 0.21 -0.03 -0.08 -0.04 0.95 1.00 2ctrA9 PRO 16 HA -0.08 0.12 0.41 -0.51 4.44 4.39 2ctrA9 PRO 16 HB2 -0.07 -0.17 0.03 -0.04 2.28 2.03 2ctrA9 PRO 16 HB3 -0.03 0.11 0.10 -0.04 2.02 2.16 2ctrA9 PRO 16 HG2 0.01 -0.08 -0.03 -0.04 2.03 1.89 2ctrA9 PRO 16 HG3 0.01 0.10 0.03 -0.04 2.03 2.13 2ctrA9 PRO 16 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 2ctrA9 PRO 16 HD3 0.04 0.25 0.18 -0.04 3.65 4.07 2ctrA9 LYS 17 H -0.30 0.16 0.17 -0.55 8.42 7.89 2ctrA9 LYS 17 HA -1.83 0.13 0.47 -0.75 4.32 2.33 2ctrA9 LYS 17 HB2 -0.28 -0.04 0.13 -0.04 1.87 1.64 2ctrA9 LYS 17 HB3 -0.35 0.08 0.06 -0.04 1.79 1.55 2ctrA9 LYS 17 HG2 -0.28 0.05 0.06 -0.04 1.46 1.24 2ctrA9 LYS 17 HG3 -0.92 0.00 0.07 -0.04 1.46 0.57 2ctrA9 LYS 17 HD2 -0.37 -0.09 0.10 -0.04 1.69 1.29 2ctrA9 LYS 17 HD3 -0.20 0.02 0.08 -0.04 1.68 1.53 2ctrA9 LYS 17 HE2 -0.11 -0.03 -0.00 -0.04 2.99 2.80 2ctrA9 LYS 17 HE3 -0.09 0.03 0.00 -0.04 2.99 2.89 2ctrA9 SER 18 H -0.13 0.00 -0.20 -0.55 8.46 7.59 2ctrA9 SER 18 HA -0.02 0.26 0.68 -0.75 4.49 4.66 2ctrA9 SER 18 HB2 -0.06 -0.03 0.02 -0.04 3.95 3.84 2ctrA9 SER 18 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.84 2ctrA9 ALA 19 H 0.01 0.28 -0.77 -0.55 8.40 7.37 2ctrA9 ALA 19 HA 0.04 -0.07 0.34 -0.75 4.34 3.89 2ctrA9 ALA 19 HB3 0.11 0.03 -0.02 -0.04 1.41 1.49 2ctrA9 SER 20 H 0.03 0.06 0.22 -0.55 8.46 8.23 2ctrA9 SER 20 HA 0.03 0.19 0.50 -0.75 4.49 4.45 2ctrA9 SER 20 HB2 0.02 0.13 0.18 -0.04 3.95 4.24 2ctrA9 SER 20 HB3 0.02 -0.14 0.13 -0.04 3.93 3.90 2ctrA9 GLU 21 H 0.02 0.21 0.19 -0.55 8.60 8.47 2ctrA9 GLU 21 HA 0.03 0.22 0.38 -0.75 4.29 4.16 2ctrA9 GLU 21 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 2ctrA9 GLU 21 HB3 0.02 -0.09 0.11 -0.04 1.99 1.99 2ctrA9 GLU 21 HG2 0.04 -0.07 -0.10 -0.04 2.34 2.17 2ctrA9 GLU 21 HG3 0.01 0.18 0.09 -0.04 2.34 2.58 2ctrA9 ARG 22 H 0.02 0.05 -0.34 -0.55 8.46 7.64 2ctrA9 ARG 22 HA 0.01 0.08 0.39 -0.75 4.34 4.06 2ctrA9 ARG 22 HB2 0.01 0.01 0.07 -0.04 1.90 1.95 2ctrA9 ARG 22 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2ctrA9 ARG 22 HG2 0.00 0.02 -0.14 -0.04 1.67 1.52 2ctrA9 ARG 22 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 2ctrA9 ARG 22 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2ctrA9 ARG 22 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2ctrA9 GLN 23 H 0.03 0.19 -0.19 -0.55 8.47 7.96 2ctrA9 GLN 23 HA 0.03 0.04 0.41 -0.75 4.36 4.09 2ctrA9 GLN 23 HB2 0.05 0.08 0.05 -0.04 2.15 2.30 2ctrA9 GLN 23 HB3 0.05 0.04 0.03 -0.04 2.02 2.10 2ctrA9 GLN 23 HG2 0.03 0.03 0.04 -0.04 2.40 2.46 2ctrA9 GLN 23 HG3 0.03 -0.10 0.15 -0.04 2.39 2.42 2ctrA9 GLN 23 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 2ctrA9 GLN 23 HE22 0.01 0.03 0.02 -0.04 7.69 7.72 2ctrA9 ILE 24 H 0.07 0.50 -0.28 -0.55 8.25 7.99 2ctrA9 ILE 24 HA 0.12 0.03 0.32 -0.75 4.18 3.90 2ctrA9 ILE 24 HB 0.09 0.10 0.09 -0.04 1.89 2.13 2ctrA9 ILE 24 HG12 0.10 -0.06 -0.08 -0.04 1.49 1.41 2ctrA9 ILE 24 HG13 0.10 -0.10 -0.21 -0.04 1.21 0.96 2ctrA9 ILE 24 HG23 0.13 -0.02 -0.20 -0.04 0.93 0.80 2ctrA9 ILE 24 HD13 0.05 0.07 -0.06 -0.04 0.88 0.90 2ctrA9 LYS 25 H 0.12 0.67 -0.01 -0.55 8.42 8.64 2ctrA9 LYS 25 HA 0.26 0.00 0.34 -0.75 4.32 4.17 2ctrA9 LYS 25 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2ctrA9 LYS 25 HB3 -0.22 -0.03 -0.04 -0.04 1.79 1.46 2ctrA9 LYS 25 HG2 0.17 -0.04 0.02 -0.04 1.46 1.57 2ctrA9 LYS 25 HG3 0.34 0.02 0.04 -0.04 1.46 1.83 2ctrA9 LYS 25 HD2 0.10 0.02 -0.01 -0.04 1.69 1.75 2ctrA9 LYS 25 HD3 0.05 0.02 -0.11 -0.04 1.68 1.59 2ctrA9 LYS 25 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 2ctrA9 LYS 25 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 2ctrA9 LYS 26 H -0.01 0.54 -0.26 -0.55 8.42 8.14 2ctrA9 LYS 26 HA -0.09 -0.02 0.42 -0.75 4.32 3.88 2ctrA9 LYS 26 HB2 0.01 0.18 0.20 -0.04 1.87 2.22 2ctrA9 LYS 26 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.72 2ctrA9 LYS 26 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2ctrA9 LYS 26 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.40 2ctrA9 LYS 26 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2ctrA9 LYS 26 HD3 0.01 0.00 -0.02 -0.04 1.68 1.62 2ctrA9 LYS 26 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2ctrA9 LYS 26 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2ctrA9 ALA 27 H 0.07 0.65 -0.09 -0.55 8.40 8.49 2ctrA9 ALA 27 HA 0.08 -0.02 0.37 -0.75 4.34 4.02 2ctrA9 ALA 27 HB3 0.11 0.04 0.02 -0.04 1.41 1.53 2ctrA9 PHE 28 H 0.22 0.70 -0.22 -0.55 8.34 8.49 2ctrA9 PHE 28 HA -0.01 0.04 0.45 -0.75 4.62 4.34 2ctrA9 PHE 28 HB2 0.05 0.00 0.03 -0.04 3.15 3.19 2ctrA9 PHE 28 HB3 -0.16 0.04 0.12 -0.04 3.06 3.02 2ctrA9 PHE 28 HD2 -1.05 0.01 -0.03 -0.04 7.28 6.17 2ctrA9 PHE 28 HE2 -0.49 -0.06 -0.19 -0.04 7.38 6.60 2ctrA9 PHE 28 HZ -0.37 -0.05 -0.06 -0.04 7.32 6.80 2ctrA9 HIS 29 H 0.11 0.74 0.02 -0.55 8.41 8.73 2ctrA9 HIS 29 HA -0.43 -0.06 0.32 -0.75 4.63 3.72 2ctrA9 HIS 29 HB2 -0.06 0.16 0.26 -0.04 3.26 3.58 2ctrA9 HIS 29 HB3 -0.09 -0.05 0.01 -0.04 3.20 3.03 2ctrA9 HIS 29 HD2 -0.30 -0.04 0.06 -0.04 6.97 6.65 2ctrA9 HIS 29 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 2ctrA9 LYS 30 H 0.08 0.51 -0.08 -0.55 8.42 8.37 2ctrA9 LYS 30 HA 0.02 -0.04 0.35 -0.75 4.32 3.89 2ctrA9 LYS 30 HB2 0.05 0.19 0.12 -0.04 1.87 2.20 2ctrA9 LYS 30 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.75 2ctrA9 LYS 30 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 2ctrA9 LYS 30 HG3 0.03 -0.07 0.06 -0.04 1.46 1.44 2ctrA9 LYS 30 HD2 0.03 -0.10 0.02 -0.04 1.69 1.61 2ctrA9 LYS 30 HD3 0.05 0.09 0.14 -0.04 1.68 1.93 2ctrA9 LYS 30 HE2 0.03 -0.17 -0.31 -0.04 2.99 2.51 2ctrA9 LYS 30 HE3 0.05 0.06 -0.09 -0.04 2.99 2.97 2ctrA9 LEU 31 H 0.06 0.44 -0.27 -0.55 8.37 8.06 2ctrA9 LEU 31 HA 0.13 -0.03 0.42 -0.75 4.35 4.12 2ctrA9 LEU 31 HB2 0.17 0.16 0.32 -0.04 1.64 2.24 2ctrA9 LEU 31 HB3 0.23 -0.11 0.04 -0.04 1.64 1.75 2ctrA9 LEU 31 HG 0.13 0.20 0.22 -0.04 1.64 2.14 2ctrA9 LEU 31 HD13 0.16 0.01 0.07 -0.04 0.93 1.13 2ctrA9 LEU 31 HD23 0.19 -0.03 0.05 -0.04 0.89 1.06 2ctrA9 ALA 32 H -0.13 0.76 0.06 -0.55 8.40 8.54 2ctrA9 ALA 32 HA 0.29 -0.07 0.27 -0.75 4.34 4.07 2ctrA9 ALA 32 HB3 -0.31 0.03 0.04 -0.04 1.41 1.12 2ctrA9 MET 33 H -0.00 0.48 -0.69 -0.55 8.47 7.71 2ctrA9 MET 33 HA 0.15 -0.06 0.55 -0.75 4.52 4.41 2ctrA9 MET 33 HB2 0.01 0.28 0.20 -0.04 2.15 2.59 2ctrA9 MET 33 HB3 0.01 -0.10 0.07 -0.04 2.03 1.97 2ctrA9 MET 33 HG2 -0.03 0.34 0.00 -0.04 2.63 2.90 2ctrA9 MET 33 HG3 -0.01 -0.08 -0.02 -0.04 2.56 2.41 2ctrA9 MET 33 HE3 -0.11 -0.02 -0.06 -0.04 2.10 1.87 2ctrA9 LYS 34 H 0.03 0.60 0.21 -0.55 8.42 8.71 2ctrA9 LYS 34 HA -0.10 0.01 0.51 -0.75 4.32 3.99 2ctrA9 LYS 34 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.89 2ctrA9 LYS 34 HB3 -0.13 0.06 0.17 -0.04 1.79 1.86 2ctrA9 LYS 34 HG2 -0.60 -0.04 -0.03 -0.04 1.46 0.75 2ctrA9 LYS 34 HG3 -0.20 -0.04 0.07 -0.04 1.46 1.25 2ctrA9 LYS 34 HD2 -0.07 0.02 0.00 -0.04 1.69 1.60 2ctrA9 LYS 34 HD3 -0.50 -0.00 -0.06 -0.04 1.68 1.07 2ctrA9 LYS 34 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 2ctrA9 LYS 34 HE3 -0.26 -0.04 -0.02 -0.04 2.99 2.64 2ctrA9 TYR 35 H 0.17 0.54 -0.24 -0.55 8.29 8.21 2ctrA9 TYR 35 HA 0.08 0.13 0.81 -0.75 4.56 4.83 2ctrA9 TYR 35 HB2 0.18 0.02 -0.09 -0.04 3.06 3.14 2ctrA9 TYR 35 HB3 0.16 -0.08 0.12 -0.04 2.98 3.14 2ctrA9 TYR 35 HD2 0.07 -0.01 -0.06 -0.04 7.15 7.11 2ctrA9 TYR 35 HE2 0.05 0.00 -0.06 -0.04 6.85 6.80 2ctrA9 HIS 36 H 0.15 0.17 -0.44 -0.55 8.41 7.75 2ctrA9 HIS 36 HA -0.18 0.07 0.52 -0.75 4.63 4.29 2ctrA9 HIS 36 HB2 -0.04 0.19 0.43 -0.04 3.26 3.80 2ctrA9 HIS 36 HB3 -0.07 -0.32 0.23 -0.04 3.20 2.99 2ctrA9 HIS 36 HD2 -0.09 0.01 -0.07 -0.04 6.97 6.78 2ctrA9 HIS 36 HE1 -0.16 0.01 -0.01 -0.04 7.75 7.55 2ctrA9 PRO 37 HA -0.01 0.11 0.38 -0.51 4.44 4.41 2ctrA9 PRO 37 HB2 -0.08 0.02 0.10 -0.04 2.28 2.28 2ctrA9 PRO 37 HB3 -0.11 0.01 0.15 -0.04 2.02 2.02 2ctrA9 PRO 37 HG2 -0.24 0.01 0.01 -0.04 2.03 1.77 2ctrA9 PRO 37 HG3 -0.59 0.03 0.08 -0.04 2.03 1.51 2ctrA9 PRO 37 HD2 -0.83 0.05 0.25 -0.04 3.68 3.11 2ctrA9 PRO 37 HD3 -0.92 0.22 0.24 -0.04 3.65 3.15 2ctrA9 ASP 38 H 0.25 -0.09 -0.72 -0.55 8.40 7.30 2ctrA9 ASP 38 HA -0.05 0.21 0.81 -0.75 4.63 4.85 2ctrA9 ASP 38 HB2 -0.06 -0.02 -0.02 -0.04 2.71 2.57 2ctrA9 ASP 38 HB3 -0.58 -0.04 0.02 -0.04 2.70 2.06 2ctrA9 LYS 39 H -0.12 -0.03 -0.02 -0.55 8.42 7.69 2ctrA9 LYS 39 HA -0.09 0.13 0.66 -0.75 4.32 4.26 2ctrA9 LYS 39 HB2 -0.06 0.10 0.15 -0.04 1.87 2.01 2ctrA9 LYS 39 HB3 -0.07 -0.01 0.04 -0.04 1.79 1.71 2ctrA9 LYS 39 HG2 -0.34 -0.12 -0.02 -0.04 1.46 0.94 2ctrA9 LYS 39 HG3 -0.15 0.04 0.05 -0.04 1.46 1.35 2ctrA9 LYS 39 HD2 -0.11 0.06 -0.02 -0.04 1.69 1.57 2ctrA9 LYS 39 HD3 -0.15 -0.03 -0.04 -0.04 1.68 1.41 2ctrA9 LYS 39 HE2 -0.07 0.03 0.02 -0.04 2.99 2.92 2ctrA9 LYS 39 HE3 -0.07 -0.02 0.00 -0.04 2.99 2.86 2ctrA9 ASN 40 H 0.00 0.45 0.07 -0.55 8.53 8.51 2ctrA9 ASN 40 HA -0.01 0.01 0.47 -0.75 4.76 4.48 2ctrA9 ASN 40 HB2 0.04 0.13 -0.05 -0.04 2.88 2.95 2ctrA9 ASN 40 HB3 0.04 -0.06 -0.06 -0.04 2.79 2.67 2ctrA9 ASN 40 HD21 -0.00 0.17 0.11 -0.04 7.03 7.27 2ctrA9 ASN 40 HD22 -0.01 -0.07 0.05 -0.04 7.74 7.67 2ctrA9 LYS 41 H -0.00 0.13 0.11 -0.55 8.42 8.10 2ctrA9 LYS 41 HA -0.00 0.26 0.75 -0.75 4.32 4.58 2ctrA9 LYS 41 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.94 2ctrA9 LYS 41 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.91 2ctrA9 LYS 41 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 2ctrA9 LYS 41 HG3 -0.02 0.11 -0.18 -0.04 1.46 1.34 2ctrA9 LYS 41 HD2 -0.03 0.17 -0.01 -0.04 1.69 1.78 2ctrA9 LYS 41 HD3 -0.02 -0.11 0.10 -0.04 1.68 1.62 2ctrA9 LYS 41 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.97 2ctrA9 LYS 41 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 2ctrA9 SER 42 H 0.02 0.23 -0.43 -0.55 8.46 7.73 2ctrA9 SER 42 HA 0.02 0.27 0.91 -0.75 4.49 4.94 2ctrA9 SER 42 HB2 0.04 -0.02 -0.00 -0.04 3.95 3.93 2ctrA9 SER 42 HB3 0.04 -0.12 0.04 -0.04 3.93 3.85 2ctrA9 PRO 43 HA 0.03 0.16 0.45 -0.51 4.44 4.57 2ctrA9 PRO 43 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 2ctrA9 PRO 43 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2ctrA9 PRO 43 HG2 0.03 -0.08 0.16 -0.04 2.03 2.10 2ctrA9 PRO 43 HG3 0.02 0.12 0.10 -0.04 2.03 2.23 2ctrA9 PRO 43 HD2 0.03 0.10 0.25 -0.04 3.68 4.02 2ctrA9 PRO 43 HD3 0.02 0.25 0.19 -0.04 3.65 4.07 2ctrA9 ASP 44 H 0.04 0.19 0.01 -0.55 8.40 8.10 2ctrA9 ASP 44 HA 0.04 0.08 0.38 -0.75 4.63 4.37 2ctrA9 ASP 44 HB2 0.07 0.02 0.05 -0.04 2.71 2.80 2ctrA9 ASP 44 HB3 0.06 0.03 -0.01 -0.04 2.70 2.74 2ctrA9 ALA 45 H 0.08 0.05 -0.52 -0.55 8.40 7.46 2ctrA9 ALA 45 HA 0.25 0.02 0.32 -0.75 4.34 4.17 2ctrA9 ALA 45 HB3 0.12 0.04 -0.04 -0.04 1.41 1.49 2ctrA9 GLU 46 H 0.06 0.30 -0.21 -0.55 8.60 8.21 2ctrA9 GLU 46 HA 0.06 0.04 0.37 -0.75 4.29 4.00 2ctrA9 GLU 46 HB2 0.03 0.06 0.17 -0.04 2.09 2.30 2ctrA9 GLU 46 HB3 0.04 0.07 0.10 -0.04 1.99 2.15 2ctrA9 GLU 46 HG2 0.04 -0.03 -0.07 -0.04 2.34 2.24 2ctrA9 GLU 46 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 2ctrA9 ALA 47 H 0.06 0.27 -0.40 -0.55 8.40 7.79 2ctrA9 ALA 47 HA 0.05 0.03 0.50 -0.75 4.34 4.16 2ctrA9 ALA 47 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2ctrA9 LYS 48 H 0.03 0.62 0.11 -0.55 8.42 8.63 2ctrA9 LYS 48 HA -0.11 0.00 0.38 -0.75 4.32 3.83 2ctrA9 LYS 48 HB2 -0.03 0.13 0.20 -0.04 1.87 2.13 2ctrA9 LYS 48 HB3 -0.76 -0.00 -0.01 -0.04 1.79 0.98 2ctrA9 LYS 48 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 2ctrA9 LYS 48 HG3 -0.01 -0.02 -0.06 -0.04 1.46 1.34 2ctrA9 LYS 48 HD2 -0.19 -0.01 0.05 -0.04 1.69 1.51 2ctrA9 LYS 48 HD3 -0.06 -0.06 -0.00 -0.04 1.68 1.52 2ctrA9 LYS 48 HE2 -0.80 0.04 -0.03 -0.04 2.99 2.16 2ctrA9 LYS 48 HE3 -0.18 0.01 -0.01 -0.04 2.99 2.77 2ctrA9 PHE 49 H 0.17 0.72 -0.08 -0.55 8.34 8.60 2ctrA9 PHE 49 HA 0.01 -0.04 0.37 -0.75 4.62 4.22 2ctrA9 PHE 49 HB2 0.07 0.24 0.05 -0.04 3.15 3.48 2ctrA9 PHE 49 HB3 0.02 0.14 0.08 -0.04 3.06 3.25 2ctrA9 PHE 49 HD2 -0.01 0.07 -0.19 -0.04 7.28 7.11 2ctrA9 PHE 49 HE2 -0.15 -0.01 -0.01 -0.04 7.38 7.16 2ctrA9 PHE 49 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.17 2ctrA9 ARG 50 H 0.14 0.42 -0.50 -0.55 8.46 7.96 2ctrA9 ARG 50 HA 0.09 -0.05 0.43 -0.75 4.34 4.05 2ctrA9 ARG 50 HB2 0.09 0.15 0.27 -0.04 1.90 2.38 2ctrA9 ARG 50 HB3 0.03 0.10 0.12 -0.04 1.80 2.01 2ctrA9 ARG 50 HG2 0.03 -0.04 0.04 -0.04 1.67 1.67 2ctrA9 ARG 50 HG3 0.02 -0.08 0.14 -0.04 1.67 1.71 2ctrA9 ARG 50 HD2 0.10 -0.05 0.07 -0.04 3.22 3.31 2ctrA9 ARG 50 HD3 0.08 0.08 0.06 -0.04 3.22 3.40 2ctrA9 GLU 51 H -0.06 0.61 -0.41 -0.55 8.60 8.19 2ctrA9 GLU 51 HA -0.06 0.08 0.74 -0.75 4.29 4.30 2ctrA9 GLU 51 HB2 -0.07 0.22 0.15 -0.04 2.09 2.35 2ctrA9 GLU 51 HB3 -0.05 -0.08 -0.03 -0.04 1.99 1.79 2ctrA9 GLU 51 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.24 2ctrA9 GLU 51 HG3 -0.01 -0.00 -0.13 -0.04 2.34 2.15 2ctrA9 ILE 52 H -0.18 0.33 -0.02 -0.55 8.25 7.83 2ctrA9 ILE 52 HA -0.14 0.08 0.38 -0.75 4.18 3.74 2ctrA9 ILE 52 HB -0.19 0.03 0.10 -0.04 1.89 1.78 2ctrA9 ILE 52 HG12 -0.11 0.06 -0.06 -0.04 1.49 1.33 2ctrA9 ILE 52 HG13 -0.15 0.16 -0.07 -0.04 1.21 1.10 2ctrA9 ILE 52 HG23 0.24 -0.00 -0.02 -0.04 0.93 1.10 2ctrA9 ILE 52 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 2ctrA9 ALA 53 H -0.44 0.62 -0.04 -0.55 8.40 7.99 2ctrA9 ALA 53 HA -0.57 0.05 0.42 -0.75 4.34 3.48 2ctrA9 ALA 53 HB3 -0.20 0.05 0.06 -0.04 1.41 1.27 2ctrA9 GLU 54 H -0.21 0.33 -0.15 -0.55 8.60 8.03 2ctrA9 GLU 54 HA -0.20 -0.01 0.30 -0.75 4.29 3.62 2ctrA9 GLU 54 HB2 -0.10 0.08 0.14 -0.04 2.09 2.17 2ctrA9 GLU 54 HB3 -0.15 0.09 0.08 -0.04 1.99 1.97 2ctrA9 GLU 54 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 2ctrA9 GLU 54 HG3 -0.19 -0.02 -0.26 -0.04 2.34 1.83 2ctrA9 ALA 55 H -0.39 0.34 -0.62 -0.55 8.40 7.19 2ctrA9 ALA 55 HA -1.96 -0.03 0.39 -0.75 4.34 1.99 2ctrA9 ALA 55 HB3 -0.23 0.03 0.06 -0.04 1.41 1.22 2ctrA9 TYR 56 H -0.58 0.49 -0.17 -0.55 8.29 7.48 2ctrA9 TYR 56 HA -0.45 0.00 0.37 -0.75 4.56 3.72 2ctrA9 TYR 56 HB2 -1.45 0.02 0.06 -0.04 3.06 1.65 2ctrA9 TYR 56 HB3 -1.56 0.10 0.23 -0.04 2.98 1.71 2ctrA9 TYR 56 HD2 -0.12 0.01 -0.16 -0.04 7.15 6.84 2ctrA9 TYR 56 HE2 0.12 -0.02 -0.11 -0.04 6.85 6.80 2ctrA9 GLU 57 H -0.30 0.75 -0.00 -0.55 8.60 8.50 2ctrA9 GLU 57 HA -0.32 -0.03 0.29 -0.75 4.29 3.48 2ctrA9 GLU 57 HB2 -0.23 0.17 0.05 -0.04 2.09 2.04 2ctrA9 GLU 57 HB3 -0.14 -0.05 -0.03 -0.04 1.99 1.74 2ctrA9 GLU 57 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 2ctrA9 GLU 57 HG3 -0.10 0.06 -0.27 -0.04 2.34 1.98 2ctrA9 THR 58 H -0.47 0.40 -0.54 -0.55 8.28 7.12 2ctrA9 THR 58 HA -0.20 -0.05 0.43 -0.75 4.39 3.82 2ctrA9 THR 58 HB -0.58 0.13 0.10 -0.04 4.32 3.92 2ctrA9 THR 58 HG23 -0.30 -0.05 -0.14 -0.04 1.22 0.70 2ctrA9 LEU 59 H -0.45 0.44 0.03 -0.55 8.37 7.84 2ctrA9 LEU 59 HA -0.16 0.02 0.50 -0.75 4.35 3.96 2ctrA9 LEU 59 HB2 -0.23 0.02 0.06 -0.04 1.64 1.45 2ctrA9 LEU 59 HB3 -0.09 -0.03 0.12 -0.04 1.64 1.60 2ctrA9 LEU 59 HG -0.37 0.19 0.12 -0.04 1.64 1.54 2ctrA9 LEU 59 HD13 -0.19 -0.06 -0.12 -0.04 0.93 0.53 2ctrA9 LEU 59 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.63 2ctrA9 SER 60 H -0.46 0.19 -0.93 -0.55 8.46 6.72 2ctrA9 SER 60 HA -0.38 0.04 0.65 -0.75 4.49 4.05 2ctrA9 SER 60 HB2 -2.02 -0.08 -0.17 -0.04 3.95 1.64 2ctrA9 SER 60 HB3 -0.70 0.14 0.02 -0.04 3.93 3.36 2ctrA9 ASP 61 H -0.22 0.36 0.07 -0.55 8.40 8.07 2ctrA9 ASP 61 HA -0.07 0.09 0.52 -0.75 4.63 4.42 2ctrA9 ASP 61 HB2 -0.10 0.16 0.20 -0.04 2.71 2.93 2ctrA9 ASP 61 HB3 -0.05 -0.27 0.10 -0.04 2.70 2.45 2ctrA9 ALA 62 H -0.03 0.10 0.18 -0.55 8.40 8.10 2ctrA9 ALA 62 HA -0.03 0.24 0.57 -0.75 4.34 4.38 2ctrA9 ALA 62 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2ctrA9 ASN 63 H -0.01 0.12 0.14 -0.55 8.53 8.24 2ctrA9 ASN 63 HA 0.00 0.11 0.39 -0.75 4.76 4.50 2ctrA9 ASN 63 HB2 0.01 -0.02 0.10 -0.04 2.88 2.94 2ctrA9 ASN 63 HB3 0.02 0.07 0.06 -0.04 2.79 2.91 2ctrA9 ASN 63 HD21 0.02 0.04 0.04 -0.04 7.03 7.08 2ctrA9 ASN 63 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 2ctrA9 ARG 64 H -0.02 0.01 -0.29 -0.55 8.46 7.61 2ctrA9 ARG 64 HA 0.02 0.05 0.40 -0.75 4.34 4.06 2ctrA9 ARG 64 HB2 -0.08 0.01 0.13 -0.04 1.90 1.91 2ctrA9 ARG 64 HB3 -0.09 0.04 0.09 -0.04 1.80 1.81 2ctrA9 ARG 64 HG2 0.06 0.01 0.04 -0.04 1.67 1.74 2ctrA9 ARG 64 HG3 -0.01 -0.11 0.06 -0.04 1.67 1.57 2ctrA9 ARG 64 HD2 -0.06 0.04 0.03 -0.04 3.22 3.19 2ctrA9 ARG 64 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.12 2ctrA9 ARG 65 H -0.08 0.24 -0.28 -0.55 8.46 7.78 2ctrA9 ARG 65 HA -0.07 -0.05 0.31 -0.75 4.34 3.77 2ctrA9 ARG 65 HB2 -0.10 0.15 0.17 -0.04 1.90 2.08 2ctrA9 ARG 65 HB3 -0.04 0.06 0.12 -0.04 1.80 1.89 2ctrA9 ARG 65 HG2 0.05 -0.11 0.07 -0.04 1.67 1.64 2ctrA9 ARG 65 HG3 -0.00 0.09 0.05 -0.04 1.67 1.77 2ctrA9 ARG 65 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.07 2ctrA9 ARG 65 HD3 0.04 -0.07 -0.36 -0.04 3.22 2.79 2ctrA9 LYS 66 H -0.03 0.51 -0.38 -0.55 8.42 7.96 2ctrA9 LYS 66 HA -0.00 0.04 0.44 -0.75 4.32 4.05 2ctrA9 LYS 66 HB2 -0.01 0.08 0.03 -0.04 1.87 1.93 2ctrA9 LYS 66 HB3 0.00 0.06 0.14 -0.04 1.79 1.95 2ctrA9 LYS 66 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.36 2ctrA9 LYS 66 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2ctrA9 LYS 66 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 2ctrA9 LYS 66 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 2ctrA9 LYS 66 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2ctrA9 LYS 66 HE3 0.01 0.00 -0.09 -0.04 2.99 2.88 2ctrA9 GLU 67 H -0.04 0.63 -0.05 -0.55 8.60 8.60 2ctrA9 GLU 67 HA 0.04 0.05 0.52 -0.75 4.29 4.14 2ctrA9 GLU 67 HB2 0.03 0.11 0.22 -0.04 2.09 2.41 2ctrA9 GLU 67 HB3 0.31 -0.03 0.05 -0.04 1.99 2.27 2ctrA9 GLU 67 HG2 0.08 -0.06 0.04 -0.04 2.34 2.36 2ctrA9 GLU 67 HG3 0.09 0.22 0.08 -0.04 2.34 2.70 2ctrA9 TYR 68 H -0.34 0.64 0.03 -0.55 8.29 8.06 2ctrA9 TYR 68 HA -0.40 0.03 0.44 -0.75 4.56 3.87 2ctrA9 TYR 68 HB2 -0.95 0.01 0.10 -0.04 3.06 2.18 2ctrA9 TYR 68 HB3 -0.35 0.14 0.06 -0.04 2.98 2.79 2ctrA9 TYR 68 HD2 -0.21 0.13 -0.02 -0.04 7.15 7.01 2ctrA9 TYR 68 HE2 -0.75 -0.04 -0.01 -0.04 6.85 6.00 2ctrA9 ASP 69 H -0.07 0.20 -0.94 -0.55 8.40 7.05 2ctrA9 ASP 69 HA -0.15 0.06 0.74 -0.75 4.63 4.53 2ctrA9 ASP 69 HB2 0.03 0.26 0.14 -0.04 2.71 3.10 2ctrA9 ASP 69 HB3 -0.01 0.06 0.08 -0.04 2.70 2.78 2ctrA9 THR 70 H -0.03 0.43 0.11 -0.55 8.28 8.23 2ctrA9 THR 70 HA -0.02 0.07 0.57 -0.75 4.39 4.26 2ctrA9 THR 70 HB -0.00 0.09 0.18 -0.04 4.32 4.54 2ctrA9 THR 70 HG23 0.03 0.01 0.00 -0.04 1.22 1.22 2ctrA9 LEU 71 H -0.03 0.41 -0.17 -0.55 8.37 8.04 2ctrA9 LEU 71 HA 0.02 0.19 0.91 -0.75 4.35 4.72 2ctrA9 LEU 71 HB2 0.17 0.03 0.06 -0.04 1.64 1.86 2ctrA9 LEU 71 HB3 0.10 -0.18 -0.10 -0.04 1.64 1.43 2ctrA9 LEU 71 HG 0.08 0.00 -0.12 -0.04 1.64 1.56 2ctrA9 LEU 71 HD13 0.26 -0.03 -0.08 -0.04 0.93 1.04 2ctrA9 LEU 71 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 2ctrA9 GLY 72 H -0.11 0.19 -0.02 -0.55 8.43 7.94 2ctrA9 GLY 72 HA2 -0.32 0.25 0.42 -0.51 4.01 3.85 2ctrA9 GLY 72 HA3 -0.07 0.12 0.95 -0.51 4.01 4.50 2ctrA9 HIS 73 H 0.04 0.22 0.21 -0.55 8.41 8.34 2ctrA9 HIS 73 HA 0.22 0.19 0.81 -0.75 4.63 5.10 2ctrA9 HIS 73 HB2 0.14 -0.05 0.13 -0.04 3.26 3.44 2ctrA9 HIS 73 HB3 0.02 0.04 0.08 -0.04 3.20 3.30 2ctrA9 HIS 73 HD2 -0.48 -0.20 0.19 -0.04 6.97 6.43 2ctrA9 HIS 73 HE1 -0.05 0.05 0.07 -0.04 7.75 7.79 2ctrA9 SER 74 H 0.07 -0.03 -0.14 -0.55 8.46 7.81 2ctrA9 SER 74 HA 0.05 0.30 0.86 -0.75 4.49 4.95 2ctrA9 SER 74 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 2ctrA9 SER 74 HB3 0.06 -0.02 -0.03 -0.04 3.93 3.90 2ctrA9 ALA 75 H 0.05 -0.09 -0.21 -0.55 8.40 7.60 2ctrA9 ALA 75 HA 0.01 0.22 0.62 -0.75 4.34 4.44 2ctrA9 ALA 75 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 2ctrA9 PHE 76 H 0.17 0.08 -0.26 -0.55 8.34 7.78 2ctrA9 PHE 76 HA 0.01 0.07 0.31 -0.75 4.62 4.25 2ctrA9 PHE 76 HB2 0.06 -0.06 0.02 -0.04 3.15 3.13 2ctrA9 PHE 76 HB3 0.09 0.19 0.14 -0.04 3.06 3.45 2ctrA9 PHE 76 HD2 0.03 0.00 -0.11 -0.04 7.28 7.16 2ctrA9 PHE 76 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.34 2ctrA9 PHE 76 HZ 0.00 -0.04 0.01 -0.04 7.32 7.25 2ctrA9 THR 77 H 0.05 0.01 -0.62 -0.55 8.28 7.17 2ctrA9 THR 77 HA -0.22 0.12 0.56 -0.75 4.39 4.10 2ctrA9 THR 77 HB -0.14 0.02 0.08 -0.04 4.32 4.25 2ctrA9 THR 77 HG23 -0.19 -0.01 -0.04 -0.04 1.22 0.94 2ctrA9 SER 78 H -0.17 0.43 -0.34 -0.55 8.46 7.83 2ctrA9 SER 78 HA -0.05 0.16 0.83 -0.75 4.49 4.68 2ctrA9 SER 78 HB2 -0.04 0.11 -0.06 -0.04 3.95 3.92 2ctrA9 SER 78 HB3 -0.07 0.02 0.13 -0.04 3.93 3.97 2ctrA9 GLY 79 H -0.05 0.23 -0.21 -0.55 8.43 7.85 2ctrA9 GLY 79 HA2 -0.04 0.06 0.41 -0.51 4.01 3.92 2ctrA9 GLY 79 HA3 -0.06 0.04 0.36 -0.51 4.01 3.84 2ctrA9 LYS 80 H -0.05 0.22 0.08 -0.55 8.42 8.11 2ctrA9 LYS 80 HA -0.02 0.17 0.87 -0.75 4.32 4.59 2ctrA9 LYS 80 HB2 -0.02 0.04 0.08 -0.04 1.87 1.93 2ctrA9 LYS 80 HB3 -0.02 0.02 -0.13 -0.04 1.79 1.61 2ctrA9 LYS 80 HG2 -0.02 -0.00 -0.05 -0.04 1.46 1.35 2ctrA9 LYS 80 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.38 2ctrA9 LYS 80 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.46 2ctrA9 LYS 80 HD3 -0.01 0.09 -0.64 -0.04 1.68 1.07 2ctrA9 LYS 80 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2ctrA9 LYS 80 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 2ctrA9 GLY 81 H -0.01 0.21 0.17 -0.55 8.43 8.26 2ctrA9 GLY 81 HA2 -0.00 0.17 0.69 -0.51 4.01 4.36 2ctrA9 GLY 81 HA3 0.00 0.06 0.30 -0.51 4.01 3.86 2ctrA9 GLN 82 H 0.02 0.33 0.19 -0.55 8.47 8.46 2ctrA9 GLN 82 HA 0.01 0.08 0.55 -0.75 4.36 4.25 2ctrA9 GLN 82 HB2 0.01 -0.11 0.09 -0.04 2.15 2.10 2ctrA9 GLN 82 HB3 0.01 0.14 -0.20 -0.04 2.02 1.93 2ctrA9 GLN 82 HG2 0.02 -0.02 -0.11 -0.04 2.40 2.25 2ctrA9 GLN 82 HG3 0.02 0.03 -0.35 -0.04 2.39 2.05 2ctrA9 GLN 82 HE21 0.01 -0.01 -0.21 -0.04 6.97 6.72 2ctrA9 GLN 82 HE22 0.01 0.01 -0.09 -0.04 7.69 7.58 2ctrA9 SER 83 H 0.01 0.08 0.15 -0.55 8.46 8.15 2ctrA9 SER 83 HA 0.02 0.17 0.70 -0.75 4.49 4.62 2ctrA9 SER 83 HB2 0.01 0.08 0.05 -0.04 3.95 4.06 2ctrA9 SER 83 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2ctrA9 GLY 84 H 0.01 -0.09 0.05 -0.55 8.43 7.85 2ctrA9 GLY 84 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 2ctrA9 GLY 84 HA3 0.01 0.12 0.23 -0.51 4.01 3.87 2ctrA9 PRO 85 HA 0.01 0.06 0.42 -0.51 4.44 4.42 2ctrA9 PRO 85 HB2 0.01 -0.08 -0.02 -0.04 2.28 2.16 2ctrA9 PRO 85 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 2ctrA9 PRO 85 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 2ctrA9 PRO 85 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 2ctrA9 PRO 85 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 2ctrA9 PRO 85 HD3 0.01 0.09 0.14 -0.04 3.65 3.86 2ctrA9 SER 86 H 0.01 0.20 0.17 -0.55 8.46 8.29 2ctrA9 SER 86 HA 0.00 0.09 0.83 -0.75 4.49 4.66 2ctrA9 SER 86 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 2ctrA9 SER 86 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 2ctrA9 SER 87 H 0.01 0.14 0.14 -0.55 8.46 8.21 2ctrA9 SER 87 HA 0.02 0.01 0.29 -0.75 4.49 4.05 2ctrA9 SER 87 HB2 0.01 0.14 -0.17 -0.04 3.95 3.90 2ctrA9 SER 87 HB3 0.02 0.00 0.17 -0.04 3.93 4.08 2ctrA9 GLY 88 H 0.02 0.02 -0.55 -0.55 8.43 7.38 2ctrA9 GLY 88 HA2 0.03 -0.02 0.05 -0.51 4.01 3.56 2ctrA9 GLY 88 HA3 0.03 0.17 0.34 -0.51 4.01 4.04