============================================================================= 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. PHE 10 1.000 7.183 0.910 -1.447 -99.200 -91.000 PHE 22 1.000 4.216 10.169 -0.212 -99.200 -91.000 TYR 28 0.840 9.542 3.273 9.195 -99.200 -91.000 TYR 44 0.840 -9.160 7.257 -6.158 -99.200 -91.000 HIS 47 0.900 -11.060 -3.342 -5.544 -99.200 -91.000 PHE 56 1.000 1.005 -8.744 -5.767 -99.200 -91.000 HIS 60 0.900 -5.983 4.142 -5.813 -99.200 -91.000 TYR 69 0.840 -2.026 -3.970 0.629 -99.200 -91.000 PHE 79 1.000 7.504 -7.262 -1.052 -99.200 -91.000 HIS 86 0.900 0.769 3.196 -15.236 -99.200 -91.000 PHE 90 1.000 7.310 4.853 -18.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otrA5 MET 1 HA -0.01 -0.05 0.11 -0.75 4.52 3.83 2otrA5 MET 1 HB2 -0.01 -0.00 0.03 -0.04 2.15 2.12 2otrA5 MET 1 HB3 -0.01 -0.01 0.11 -0.04 2.03 2.08 2otrA5 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 2otrA5 MET 1 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.55 2otrA5 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.05 2otrA5 LEU 2 H -0.02 0.23 0.11 -0.55 8.37 8.14 2otrA5 LEU 2 HA -0.01 0.33 0.93 -0.75 4.35 4.85 2otrA5 LEU 2 HB2 -0.05 -0.00 -0.12 -0.04 1.64 1.43 2otrA5 LEU 2 HB3 -0.02 -0.22 -0.31 -0.04 1.64 1.04 2otrA5 LEU 2 HG -0.02 0.20 -0.41 -0.04 1.64 1.37 2otrA5 LEU 2 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.67 2otrA5 LEU 2 HD23 -0.03 -0.06 -0.37 -0.04 0.89 0.39 2otrA5 THR 3 H -0.00 0.37 0.34 -0.55 8.28 8.44 2otrA5 THR 3 HA 0.02 0.12 0.46 -0.75 4.39 4.24 2otrA5 THR 3 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 2otrA5 THR 3 HG23 0.02 0.03 0.11 -0.04 1.22 1.35 2otrA5 ILE 4 H 0.03 0.19 0.19 -0.55 8.25 8.11 2otrA5 ILE 4 HA 0.01 0.36 1.01 -0.75 4.18 4.81 2otrA5 ILE 4 HB 0.01 -0.05 0.09 -0.04 1.89 1.91 2otrA5 ILE 4 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.41 2otrA5 ILE 4 HG13 -0.00 0.23 -0.39 -0.04 1.21 1.01 2otrA5 ILE 4 HG23 -0.04 0.00 0.01 -0.04 0.93 0.86 2otrA5 ILE 4 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 2otrA5 GLU 5 H 0.09 0.48 0.31 -0.55 8.60 8.93 2otrA5 GLU 5 HA 0.07 0.18 0.83 -0.75 4.29 4.61 2otrA5 GLU 5 HB2 0.12 -0.04 -0.16 -0.04 2.09 1.96 2otrA5 GLU 5 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.95 2otrA5 GLU 5 HG2 -0.01 0.10 -0.23 -0.04 2.34 2.17 2otrA5 GLU 5 HG3 -0.10 -0.02 -0.10 -0.04 2.34 2.08 2otrA5 THR 6 H 0.11 0.25 0.20 -0.55 8.28 8.30 2otrA5 THR 6 HA 0.50 0.12 0.86 -0.75 4.39 5.12 2otrA5 THR 6 HB 0.26 -0.02 0.02 -0.04 4.32 4.54 2otrA5 THR 6 HG23 0.21 -0.01 -0.32 -0.04 1.22 1.07 2otrA5 SER 7 H 0.49 0.06 0.06 -0.55 8.46 8.52 2otrA5 SER 7 HA 0.23 0.30 0.89 -0.75 4.49 5.16 2otrA5 SER 7 HB2 0.34 0.00 0.21 -0.04 3.95 4.46 2otrA5 SER 7 HB3 0.58 0.23 0.04 -0.04 3.93 4.74 2otrA5 LYS 8 H 0.14 0.18 0.19 -0.55 8.42 8.38 2otrA5 LYS 8 HA 0.05 0.21 0.61 -0.75 4.32 4.44 2otrA5 LYS 8 HB2 0.06 -0.02 0.13 -0.04 1.87 2.00 2otrA5 LYS 8 HB3 0.03 0.08 0.06 -0.04 1.79 1.93 2otrA5 LYS 8 HG2 0.05 0.03 -0.01 -0.04 1.46 1.48 2otrA5 LYS 8 HG3 0.06 -0.00 0.10 -0.04 1.46 1.57 2otrA5 LYS 8 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 2otrA5 LYS 8 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2otrA5 LYS 8 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 2otrA5 LYS 8 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 2otrA5 LYS 9 H 0.10 0.08 0.10 -0.55 8.42 8.15 2otrA5 LYS 9 HA 0.04 0.18 0.51 -0.75 4.32 4.29 2otrA5 LYS 9 HB2 0.08 0.06 0.12 -0.04 1.87 2.08 2otrA5 LYS 9 HB3 0.04 0.07 0.05 -0.04 1.79 1.90 2otrA5 LYS 9 HG2 0.03 0.07 0.03 -0.04 1.46 1.55 2otrA5 LYS 9 HG3 0.06 -0.11 0.10 -0.04 1.46 1.47 2otrA5 LYS 9 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 2otrA5 LYS 9 HD3 0.03 0.04 0.01 -0.04 1.68 1.71 2otrA5 LYS 9 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 2otrA5 LYS 9 HE3 0.06 -0.05 0.04 -0.04 2.99 3.00 2otrA5 PHE 10 H 0.21 0.03 -0.17 -0.55 8.34 7.85 2otrA5 PHE 10 HA -0.03 0.10 0.34 -0.75 4.62 4.27 2otrA5 PHE 10 HB2 -0.02 0.23 -0.11 -0.04 3.15 3.21 2otrA5 PHE 10 HB3 0.04 -0.18 -0.02 -0.04 3.06 2.86 2otrA5 PHE 10 HD2 -0.01 -0.08 -0.07 -0.04 7.28 7.08 2otrA5 PHE 10 HE2 -0.04 0.05 -0.10 -0.04 7.38 7.25 2otrA5 PHE 10 HZ -0.03 0.04 -0.06 -0.04 7.32 7.23 2otrA5 ASP 11 H 0.04 0.19 -0.62 -0.55 8.40 7.47 2otrA5 ASP 11 HA -0.28 0.03 0.40 -0.75 4.63 4.03 2otrA5 ASP 11 HB2 -0.02 0.18 0.12 -0.04 2.71 2.96 2otrA5 ASP 11 HB3 -0.03 0.15 0.04 -0.04 2.70 2.83 2otrA5 LYS 12 H -0.03 0.30 -0.40 -0.55 8.42 7.73 2otrA5 LYS 12 HA -0.05 0.09 0.64 -0.75 4.32 4.25 2otrA5 LYS 12 HB2 -0.01 0.10 0.12 -0.04 1.87 2.03 2otrA5 LYS 12 HB3 -0.03 0.01 0.14 -0.04 1.79 1.87 2otrA5 LYS 12 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 2otrA5 LYS 12 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 2otrA5 LYS 12 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 2otrA5 LYS 12 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2otrA5 LYS 12 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2otrA5 LYS 12 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2otrA5 ASP 13 H -0.07 0.23 -0.45 -0.55 8.40 7.57 2otrA5 ASP 13 HA -0.03 0.16 0.71 -0.75 4.63 4.71 2otrA5 ASP 13 HB2 0.09 0.02 0.19 -0.04 2.71 2.97 2otrA5 ASP 13 HB3 0.03 0.19 0.09 -0.04 2.70 2.97 2otrA5 LEU 14 H -0.22 0.32 -0.11 -0.55 8.37 7.82 2otrA5 LEU 14 HA -0.19 0.11 0.58 -0.75 4.35 4.09 2otrA5 LEU 14 HB2 -0.24 0.09 0.03 -0.04 1.64 1.48 2otrA5 LEU 14 HB3 -0.14 -0.06 -0.02 -0.04 1.64 1.38 2otrA5 LEU 14 HG -0.76 0.29 0.07 -0.04 1.64 1.19 2otrA5 LEU 14 HD13 -0.90 -0.01 -0.06 -0.04 0.93 -0.09 2otrA5 LEU 14 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.66 2otrA5 LYS 15 H -0.10 0.29 -0.16 -0.55 8.42 7.89 2otrA5 LYS 15 HA -0.03 0.03 0.34 -0.75 4.32 3.90 2otrA5 LYS 15 HB2 -0.03 0.01 0.05 -0.04 1.87 1.86 2otrA5 LYS 15 HB3 -0.05 0.10 0.15 -0.04 1.79 1.94 2otrA5 LYS 15 HG2 -0.06 -0.09 0.03 -0.04 1.46 1.30 2otrA5 LYS 15 HG3 -0.03 0.08 -0.20 -0.04 1.46 1.26 2otrA5 LYS 15 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 2otrA5 LYS 15 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 2otrA5 LYS 15 HE2 -0.03 0.04 0.09 -0.04 2.99 3.05 2otrA5 LYS 15 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.93 2otrA5 ILE 16 H -0.05 0.13 -0.68 -0.55 8.25 7.11 2otrA5 ILE 16 HA -0.01 0.14 0.53 -0.75 4.18 4.08 2otrA5 ILE 16 HB -0.03 0.02 0.01 -0.04 1.89 1.85 2otrA5 ILE 16 HG12 -0.03 0.09 0.07 -0.04 1.49 1.57 2otrA5 ILE 16 HG13 -0.02 0.10 0.13 -0.04 1.21 1.37 2otrA5 ILE 16 HG23 0.00 0.04 0.03 -0.04 0.93 0.96 2otrA5 ILE 16 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2otrA5 LEU 17 H -0.07 0.22 -0.22 -0.55 8.37 7.75 2otrA5 LEU 17 HA -0.01 0.09 0.47 -0.75 4.35 4.15 2otrA5 LEU 17 HB2 -0.26 0.06 0.17 -0.04 1.64 1.57 2otrA5 LEU 17 HB3 -0.32 -0.04 -0.10 -0.04 1.64 1.14 2otrA5 LEU 17 HG -0.11 -0.00 0.03 -0.04 1.64 1.51 2otrA5 LEU 17 HD13 -0.14 -0.05 0.09 -0.04 0.93 0.80 2otrA5 LEU 17 HD23 -0.53 -0.00 -0.04 -0.04 0.89 0.27 2otrA5 VAL 18 H 0.02 0.74 -0.11 -0.55 8.24 8.34 2otrA5 VAL 18 HA 0.19 -0.04 0.24 -0.75 4.13 3.77 2otrA5 VAL 18 HB 0.10 -0.10 -0.11 -0.04 2.12 1.97 2otrA5 VAL 18 HG13 0.01 0.01 -0.07 -0.04 0.97 0.89 2otrA5 VAL 18 HG23 0.06 -0.01 -0.04 -0.04 0.95 0.91 2otrA5 LYS 19 H 0.03 0.17 -0.63 -0.55 8.42 7.43 2otrA5 LYS 19 HA 0.03 0.06 0.48 -0.75 4.32 4.13 2otrA5 LYS 19 HB2 0.01 0.16 0.14 -0.04 1.87 2.15 2otrA5 LYS 19 HB3 0.01 0.08 0.05 -0.04 1.79 1.90 2otrA5 LYS 19 HG2 0.01 0.00 0.05 -0.04 1.46 1.49 2otrA5 LYS 19 HG3 0.01 -0.06 0.05 -0.04 1.46 1.43 2otrA5 LYS 19 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2otrA5 LYS 19 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2otrA5 LYS 19 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2otrA5 LYS 19 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2otrA5 ASN 20 H 0.04 0.18 -0.29 -0.55 8.53 7.92 2otrA5 ASN 20 HA 0.03 0.09 0.63 -0.75 4.76 4.76 2otrA5 ASN 20 HB2 0.03 0.17 0.20 -0.04 2.88 3.24 2otrA5 ASN 20 HB3 0.05 -0.03 0.05 -0.04 2.79 2.82 2otrA5 ASN 20 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 2otrA5 ASN 20 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 2otrA5 GLY 21 H 0.11 0.56 0.06 -0.55 8.43 8.61 2otrA5 GLY 21 HA2 0.06 0.10 0.40 -0.51 4.01 4.06 2otrA5 GLY 21 HA3 0.08 -0.03 0.38 -0.51 4.01 3.93 2otrA5 PHE 22 H 0.14 0.39 0.16 -0.55 8.34 8.48 2otrA5 PHE 22 HA 0.02 0.12 0.60 -0.75 4.62 4.60 2otrA5 PHE 22 HB2 0.01 0.09 -0.64 -0.04 3.15 2.58 2otrA5 PHE 22 HB3 0.01 -0.08 -0.47 -0.04 3.06 2.48 2otrA5 PHE 22 HD2 0.02 0.09 -0.06 -0.04 7.28 7.29 2otrA5 PHE 22 HE2 0.04 0.00 -0.04 -0.04 7.38 7.34 2otrA5 PHE 22 HZ 0.04 -0.01 -0.06 -0.04 7.32 7.25 2otrA5 ASP 23 H -0.34 0.24 0.13 -0.55 8.40 7.88 2otrA5 ASP 23 HA 0.06 0.21 0.72 -0.75 4.63 4.87 2otrA5 ASP 23 HB2 -0.05 0.20 -0.23 -0.04 2.71 2.59 2otrA5 ASP 23 HB3 -0.09 -0.15 0.03 -0.04 2.70 2.45 2otrA5 LEU 24 H 0.07 0.28 0.15 -0.55 8.37 8.31 2otrA5 LEU 24 HA 0.11 0.12 0.47 -0.75 4.35 4.30 2otrA5 LEU 24 HB2 0.06 0.03 0.12 -0.04 1.64 1.81 2otrA5 LEU 24 HB3 0.09 0.05 -0.01 -0.04 1.64 1.74 2otrA5 LEU 24 HG 0.00 0.01 0.01 -0.04 1.64 1.62 2otrA5 LEU 24 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 2otrA5 LEU 24 HD23 0.01 0.02 -0.02 -0.04 0.89 0.87 2otrA5 LYS 25 H 0.05 0.08 -0.18 -0.55 8.42 7.81 2otrA5 LYS 25 HA 0.12 0.14 0.39 -0.75 4.32 4.22 2otrA5 LYS 25 HB2 0.02 0.00 0.10 -0.04 1.87 1.96 2otrA5 LYS 25 HB3 0.01 0.04 -0.01 -0.04 1.79 1.78 2otrA5 LYS 25 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 2otrA5 LYS 25 HG3 0.04 0.01 0.04 -0.04 1.46 1.50 2otrA5 LYS 25 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2otrA5 LYS 25 HD3 0.00 0.05 -0.00 -0.04 1.68 1.69 2otrA5 LYS 25 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 2otrA5 LYS 25 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 2otrA5 LEU 26 H -0.02 0.14 -0.20 -0.55 8.37 7.74 2otrA5 LEU 26 HA 0.00 0.08 0.38 -0.75 4.35 4.06 2otrA5 LEU 26 HB2 -0.10 0.04 0.06 -0.04 1.64 1.61 2otrA5 LEU 26 HB3 -0.14 0.01 0.09 -0.04 1.64 1.55 2otrA5 LEU 26 HG -0.13 0.13 0.06 -0.04 1.64 1.65 2otrA5 LEU 26 HD13 -0.06 0.00 -0.23 -0.04 0.93 0.60 2otrA5 LEU 26 HD23 -1.04 -0.02 0.06 -0.04 0.89 -0.15 2otrA5 LEU 27 H 0.07 0.19 -0.54 -0.55 8.37 7.55 2otrA5 LEU 27 HA 0.11 0.04 0.38 -0.75 4.35 4.13 2otrA5 LEU 27 HB2 0.15 -0.01 0.14 -0.04 1.64 1.87 2otrA5 LEU 27 HB3 0.00 0.12 0.01 -0.04 1.64 1.73 2otrA5 LEU 27 HG 0.15 -0.01 0.06 -0.04 1.64 1.79 2otrA5 LEU 27 HD13 0.25 -0.00 -0.03 -0.04 0.93 1.11 2otrA5 LEU 27 HD23 0.10 0.00 -0.06 -0.04 0.89 0.89 2otrA5 TYR 28 H 0.16 0.40 -0.30 -0.55 8.29 8.00 2otrA5 TYR 28 HA 0.04 0.10 0.58 -0.75 4.56 4.52 2otrA5 TYR 28 HB2 0.02 0.10 0.20 -0.04 3.06 3.33 2otrA5 TYR 28 HB3 0.02 -0.00 -0.01 -0.04 2.98 2.95 2otrA5 TYR 28 HD2 0.02 0.01 0.04 -0.04 7.15 7.18 2otrA5 TYR 28 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.82 2otrA5 LYS 29 H 0.11 0.25 -0.19 -0.55 8.42 8.04 2otrA5 LYS 29 HA 0.07 0.15 0.68 -0.75 4.32 4.46 2otrA5 LYS 29 HB2 0.04 0.00 0.15 -0.04 1.87 2.02 2otrA5 LYS 29 HB3 0.03 -0.00 0.02 -0.04 1.79 1.79 2otrA5 LYS 29 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 2otrA5 LYS 29 HG3 0.05 0.00 -0.06 -0.04 1.46 1.41 2otrA5 LYS 29 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.60 2otrA5 LYS 29 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 2otrA5 LYS 29 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2otrA5 LYS 29 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2otrA5 VAL 30 H 0.06 0.58 -0.03 -0.55 8.24 8.30 2otrA5 VAL 30 HA 0.03 0.07 0.52 -0.75 4.13 4.00 2otrA5 VAL 30 HB 0.05 0.04 0.08 -0.04 2.12 2.25 2otrA5 VAL 30 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 2otrA5 VAL 30 HG23 0.05 -0.02 0.02 -0.04 0.95 0.96 2otrA5 VAL 31 H 0.04 0.22 -0.58 -0.55 8.24 7.38 2otrA5 VAL 31 HA -0.01 0.03 0.35 -0.75 4.13 3.74 2otrA5 VAL 31 HB 0.05 0.07 0.02 -0.04 2.12 2.22 2otrA5 VAL 31 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 2otrA5 VAL 31 HG23 0.01 -0.02 0.12 -0.04 0.95 1.02 2otrA5 GLY 32 H 0.03 0.28 -0.39 -0.55 8.43 7.79 2otrA5 GLY 32 HA2 0.00 0.10 0.39 -0.51 4.01 4.00 2otrA5 GLY 32 HA3 0.01 0.08 0.28 -0.51 4.01 3.88 2otrA5 ASN 33 H 0.01 0.43 -0.40 -0.55 8.53 8.02 2otrA5 ASN 33 HA 0.00 0.07 0.66 -0.75 4.76 4.73 2otrA5 ASN 33 HB2 0.02 0.19 0.17 -0.04 2.88 3.22 2otrA5 ASN 33 HB3 0.02 -0.12 0.12 -0.04 2.79 2.77 2otrA5 ASN 33 HD21 0.03 -0.03 0.07 -0.04 7.03 7.06 2otrA5 ASN 33 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2otrA5 LEU 34 H -0.03 0.39 -0.15 -0.55 8.37 8.03 2otrA5 LEU 34 HA -0.07 0.02 0.45 -0.75 4.35 4.00 2otrA5 LEU 34 HB2 -0.11 0.16 0.09 -0.04 1.64 1.73 2otrA5 LEU 34 HB3 -0.22 -0.04 -0.01 -0.04 1.64 1.34 2otrA5 LEU 34 HG -0.02 0.17 -0.14 -0.04 1.64 1.61 2otrA5 LEU 34 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.77 2otrA5 LEU 34 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.73 2otrA5 ALA 35 H -0.06 0.32 -0.19 -0.55 8.40 7.92 2otrA5 ALA 35 HA -0.11 0.05 0.41 -0.75 4.34 3.94 2otrA5 ALA 35 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 2otrA5 THR 36 H -0.02 0.13 -0.22 -0.55 8.28 7.62 2otrA5 THR 36 HA -0.01 0.14 0.57 -0.75 4.39 4.34 2otrA5 THR 36 HB 0.00 -0.01 -0.05 -0.04 4.32 4.22 2otrA5 THR 36 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 2otrA5 GLU 37 H -0.01 0.29 -0.17 -0.55 8.60 8.16 2otrA5 GLU 37 HA 0.02 0.02 0.30 -0.75 4.29 3.88 2otrA5 GLU 37 HB2 0.03 0.20 0.09 -0.04 2.09 2.37 2otrA5 GLU 37 HB3 0.05 -0.12 -0.01 -0.04 1.99 1.87 2otrA5 GLU 37 HG2 0.01 -0.11 -0.10 -0.04 2.34 2.10 2otrA5 GLU 37 HG3 -0.03 -0.00 -0.81 -0.04 2.34 1.46 2otrA5 GLN 38 H 0.02 0.04 0.03 -0.55 8.47 8.01 2otrA5 GLN 38 HA 0.02 0.23 0.68 -0.75 4.36 4.54 2otrA5 GLN 38 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 2otrA5 GLN 38 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2otrA5 GLN 38 HG2 0.01 -0.01 -0.20 -0.04 2.40 2.16 2otrA5 GLN 38 HG3 0.01 -0.05 0.07 -0.04 2.39 2.39 2otrA5 GLN 38 HE21 0.01 0.07 -0.09 -0.04 6.97 6.92 2otrA5 GLN 38 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 2otrA5 PRO 39 HA 0.03 0.16 0.50 -0.51 4.44 4.62 2otrA5 PRO 39 HB2 0.04 -0.04 0.17 -0.04 2.28 2.42 2otrA5 PRO 39 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 2otrA5 PRO 39 HG2 0.04 -0.05 0.17 -0.04 2.03 2.16 2otrA5 PRO 39 HG3 0.03 0.08 0.12 -0.04 2.03 2.21 2otrA5 PRO 39 HD2 0.03 0.07 0.14 -0.04 3.68 3.88 2otrA5 PRO 39 HD3 0.02 0.12 0.20 -0.04 3.65 3.95 2otrA5 LEU 40 H 0.06 0.11 0.07 -0.55 8.37 8.07 2otrA5 LEU 40 HA 0.11 -0.01 0.02 -0.75 4.35 3.71 2otrA5 LEU 40 HB2 0.07 0.29 -0.44 -0.04 1.64 1.52 2otrA5 LEU 40 HB3 0.11 -0.18 0.10 -0.04 1.64 1.62 2otrA5 LEU 40 HG 0.08 -0.11 -0.15 -0.04 1.64 1.43 2otrA5 LEU 40 HD13 0.05 0.03 -0.24 -0.04 0.93 0.73 2otrA5 LEU 40 HD23 0.08 0.04 -0.13 -0.04 0.89 0.85 2otrA5 ALA 41 H 0.08 -0.03 -0.28 -0.55 8.40 7.62 2otrA5 ALA 41 HA 0.03 0.02 0.28 -0.75 4.34 3.91 2otrA5 ALA 41 HB3 0.15 0.01 -0.12 -0.04 1.41 1.41 2otrA5 PRO 42 HA -0.02 0.17 0.38 -0.51 4.44 4.46 2otrA5 PRO 42 HB2 -0.03 0.03 0.24 -0.04 2.28 2.47 2otrA5 PRO 42 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 2otrA5 PRO 42 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 2otrA5 PRO 42 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 2otrA5 PRO 42 HD2 -0.03 0.05 0.10 -0.04 3.68 3.76 2otrA5 PRO 42 HD3 0.00 0.07 0.06 -0.04 3.65 3.75 2otrA5 LYS 43 H -0.14 0.56 0.16 -0.55 8.42 8.45 2otrA5 LYS 43 HA -0.14 0.13 0.56 -0.75 4.32 4.12 2otrA5 LYS 43 HB2 -0.44 -0.00 -0.07 -0.04 1.87 1.31 2otrA5 LYS 43 HB3 -0.24 0.10 -0.04 -0.04 1.79 1.57 2otrA5 LYS 43 HG2 -0.73 -0.06 -0.18 -0.04 1.46 0.44 2otrA5 LYS 43 HG3 -1.14 -0.01 -0.11 -0.04 1.46 0.15 2otrA5 LYS 43 HD2 -0.19 0.17 -0.53 -0.04 1.69 1.11 2otrA5 LYS 43 HD3 -0.20 -0.09 -0.25 -0.04 1.68 1.10 2otrA5 LYS 43 HE2 -0.10 -0.01 -0.07 -0.04 2.99 2.77 2otrA5 LYS 43 HE3 -0.22 -0.05 -0.07 -0.04 2.99 2.61 2otrA5 TYR 44 H -0.38 0.18 0.19 -0.55 8.29 7.73 2otrA5 TYR 44 HA -0.03 0.11 0.63 -0.75 4.56 4.52 2otrA5 TYR 44 HB2 -0.03 0.08 0.04 -0.04 3.06 3.10 2otrA5 TYR 44 HB3 -0.16 0.01 0.05 -0.04 2.98 2.84 2otrA5 TYR 44 HD2 -0.14 0.12 -0.01 -0.04 7.15 7.08 2otrA5 TYR 44 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.66 2otrA5 LYS 45 H 0.08 0.06 0.07 -0.55 8.42 8.07 2otrA5 LYS 45 HA 0.09 -0.01 0.40 -0.75 4.32 4.05 2otrA5 LYS 45 HB2 0.16 0.22 -0.04 -0.04 1.87 2.17 2otrA5 LYS 45 HB3 0.16 0.05 -0.00 -0.04 1.79 1.96 2otrA5 LYS 45 HG2 0.04 -0.11 -0.32 -0.04 1.46 1.02 2otrA5 LYS 45 HG3 0.06 0.00 -0.16 -0.04 1.46 1.32 2otrA5 LYS 45 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 2otrA5 LYS 45 HD3 0.07 0.07 0.00 -0.04 1.68 1.78 2otrA5 LYS 45 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 2otrA5 LYS 45 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2otrA5 ASP 46 H 0.07 0.11 0.13 -0.55 8.40 8.16 2otrA5 ASP 46 HA -0.16 0.18 0.67 -0.75 4.63 4.58 2otrA5 ASP 46 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 2otrA5 ASP 46 HB3 0.04 -0.16 0.10 -0.04 2.70 2.64 2otrA5 HIS 47 H -0.26 0.31 0.23 -0.55 8.41 8.14 2otrA5 HIS 47 HA 0.03 0.04 0.38 -0.75 4.63 4.32 2otrA5 HIS 47 HB2 0.02 0.02 0.09 -0.04 3.26 3.34 2otrA5 HIS 47 HB3 0.03 0.19 0.18 -0.04 3.20 3.55 2otrA5 HIS 47 HD2 0.04 0.03 -0.31 -0.04 6.97 6.69 2otrA5 HIS 47 HE1 0.02 -0.11 -0.02 -0.04 7.75 7.59 2otrA5 PRO 48 HA 0.02 0.03 0.54 -0.51 4.44 4.51 2otrA5 PRO 48 HB2 0.05 -0.09 -0.08 -0.04 2.28 2.11 2otrA5 PRO 48 HB3 0.04 0.15 0.14 -0.04 2.02 2.31 2otrA5 PRO 48 HG2 0.06 -0.00 -0.01 -0.04 2.03 2.03 2otrA5 PRO 48 HG3 0.05 0.04 0.06 -0.04 2.03 2.15 2otrA5 PRO 48 HD2 0.13 0.14 0.21 -0.04 3.68 4.13 2otrA5 PRO 48 HD3 0.09 0.15 0.16 -0.04 3.65 4.01 2otrA5 LEU 49 H 0.04 0.09 0.01 -0.55 8.37 7.97 2otrA5 LEU 49 HA 0.06 0.15 0.43 -0.75 4.35 4.23 2otrA5 LEU 49 HB2 0.01 -0.13 0.14 -0.04 1.64 1.63 2otrA5 LEU 49 HB3 -0.01 0.05 0.01 -0.04 1.64 1.65 2otrA5 LEU 49 HG -0.01 -0.01 0.01 -0.04 1.64 1.58 2otrA5 LEU 49 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.77 2otrA5 LEU 49 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.79 2otrA5 LYS 50 H 0.03 0.07 -0.04 -0.55 8.42 7.93 2otrA5 LYS 50 HA 0.01 0.21 0.69 -0.75 4.32 4.47 2otrA5 LYS 50 HB2 0.01 -0.11 0.02 -0.04 1.87 1.75 2otrA5 LYS 50 HB3 0.01 0.07 -0.08 -0.04 1.79 1.74 2otrA5 LYS 50 HG2 -0.00 0.35 -0.06 -0.04 1.46 1.71 2otrA5 LYS 50 HG3 -0.00 -0.09 -0.23 -0.04 1.46 1.10 2otrA5 LYS 50 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 2otrA5 LYS 50 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 2otrA5 LYS 50 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.86 2otrA5 LYS 50 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2otrA5 GLY 51 H 0.02 0.22 0.01 -0.55 8.43 8.13 2otrA5 GLY 51 HA2 0.03 0.02 0.51 -0.51 4.01 4.06 2otrA5 GLY 51 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 2otrA5 GLY 52 H 0.02 0.04 0.28 -0.55 8.43 8.22 2otrA5 GLY 52 HA2 0.02 0.01 0.31 -0.51 4.01 3.83 2otrA5 GLY 52 HA3 0.01 0.24 0.93 -0.51 4.01 4.68 2otrA5 LEU 53 H 0.03 -0.07 0.20 -0.55 8.37 7.98 2otrA5 LEU 53 HA 0.02 0.07 0.43 -0.75 4.35 4.12 2otrA5 LEU 53 HB2 0.02 -0.05 0.02 -0.04 1.64 1.58 2otrA5 LEU 53 HB3 0.01 0.22 0.14 -0.04 1.64 1.97 2otrA5 LEU 53 HG 0.02 0.08 -0.28 -0.04 1.64 1.42 2otrA5 LEU 53 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 2otrA5 LEU 53 HD23 0.01 0.02 -0.21 -0.04 0.89 0.67 2otrA5 LYS 54 H 0.04 0.33 0.29 -0.55 8.42 8.53 2otrA5 LYS 54 HA 0.09 0.20 0.96 -0.75 4.32 4.81 2otrA5 LYS 54 HB2 0.07 0.01 0.13 -0.04 1.87 2.04 2otrA5 LYS 54 HB3 0.19 -0.09 0.08 -0.04 1.79 1.94 2otrA5 LYS 54 HG2 0.08 0.06 0.00 -0.04 1.46 1.56 2otrA5 LYS 54 HG3 0.04 -0.00 -0.43 -0.04 1.46 1.02 2otrA5 LYS 54 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2otrA5 LYS 54 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.55 2otrA5 LYS 54 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2otrA5 LYS 54 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 2otrA5 ASP 55 H 0.09 0.20 0.14 -0.55 8.40 8.28 2otrA5 ASP 55 HA 0.04 0.21 0.83 -0.75 4.63 4.95 2otrA5 ASP 55 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.79 2otrA5 ASP 55 HB3 -0.00 0.07 0.29 -0.04 2.70 3.02 2otrA5 PHE 56 H 0.20 -0.04 -0.48 -0.55 8.34 7.47 2otrA5 PHE 56 HA -0.09 0.25 0.67 -0.75 4.62 4.69 2otrA5 PHE 56 HB2 -0.06 -0.07 0.06 -0.04 3.15 3.04 2otrA5 PHE 56 HB3 -0.12 -0.01 0.04 -0.04 3.06 2.93 2otrA5 PHE 56 HD2 -0.11 -0.07 -0.03 -0.04 7.28 7.03 2otrA5 PHE 56 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.12 2otrA5 PHE 56 HZ -0.07 0.00 -0.08 -0.04 7.32 7.13 2otrA5 ARG 57 H -0.06 0.18 0.22 -0.55 8.46 8.24 2otrA5 ARG 57 HA -0.15 0.00 0.48 -0.75 4.34 3.92 2otrA5 ARG 57 HB2 -0.33 0.03 -0.32 -0.04 1.90 1.24 2otrA5 ARG 57 HB3 -0.73 0.00 -0.13 -0.04 1.80 0.90 2otrA5 ARG 57 HG2 -0.03 -0.04 -0.26 -0.04 1.67 1.31 2otrA5 ARG 57 HG3 -0.02 0.09 0.24 -0.04 1.67 1.95 2otrA5 ARG 57 HD2 0.07 -0.00 -0.05 -0.04 3.22 3.20 2otrA5 ARG 57 HD3 0.25 -0.03 -0.12 -0.04 3.22 3.28 2otrA5 GLU 58 H -0.21 0.38 0.21 -0.55 8.60 8.43 2otrA5 GLU 58 HA -0.32 0.35 1.10 -0.75 4.29 4.66 2otrA5 GLU 58 HB2 -0.16 -0.10 -0.02 -0.04 2.09 1.76 2otrA5 GLU 58 HB3 -0.17 0.10 0.12 -0.04 1.99 2.00 2otrA5 GLU 58 HG2 -0.32 0.13 -0.17 -0.04 2.34 1.94 2otrA5 GLU 58 HG3 -0.22 -0.16 -0.16 -0.04 2.34 1.75 2otrA5 CYS 59 H -0.22 0.47 0.30 -0.55 8.50 8.50 2otrA5 CYS 59 HA -0.10 0.27 0.82 -0.75 4.58 4.82 2otrA5 CYS 59 HB2 0.06 -0.06 0.08 -0.04 2.97 3.01 2otrA5 CYS 59 HB3 0.03 0.06 -0.15 -0.04 2.97 2.87 2otrA5 HIS 60 H 0.13 0.28 -0.01 -0.55 8.41 8.27 2otrA5 HIS 60 HA 0.01 0.35 0.99 -0.75 4.63 5.23 2otrA5 HIS 60 HB2 0.26 0.09 0.05 -0.04 3.26 3.62 2otrA5 HIS 60 HB3 0.09 0.03 0.01 -0.04 3.20 3.29 2otrA5 HIS 60 HD2 -0.22 -0.03 -0.41 -0.04 6.97 6.27 2otrA5 HIS 60 HE1 -0.17 0.05 -0.13 -0.04 7.75 7.46 2otrA5 LEU 61 H 0.07 0.20 -0.10 -0.55 8.37 7.99 2otrA5 LEU 61 HA 0.10 -0.07 0.39 -0.75 4.35 4.02 2otrA5 LEU 61 HB2 0.10 -0.00 0.01 -0.04 1.64 1.70 2otrA5 LEU 61 HB3 0.07 0.02 0.03 -0.04 1.64 1.72 2otrA5 LEU 61 HG 0.09 0.01 -0.00 -0.04 1.64 1.69 2otrA5 LEU 61 HD13 0.21 0.02 -0.23 -0.04 0.93 0.89 2otrA5 LEU 61 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 2otrA5 LYS 62 H 0.14 0.21 -0.29 -0.55 8.42 7.93 2otrA5 LYS 62 HA 0.13 0.19 0.81 -0.75 4.32 4.69 2otrA5 LYS 62 HB2 0.22 -0.09 -0.07 -0.04 1.87 1.88 2otrA5 LYS 62 HB3 0.18 0.13 -0.07 -0.04 1.79 1.99 2otrA5 LYS 62 HG2 0.11 0.10 0.06 -0.04 1.46 1.69 2otrA5 LYS 62 HG3 0.17 -0.08 -0.19 -0.04 1.46 1.32 2otrA5 LYS 62 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.61 2otrA5 LYS 62 HD3 0.22 0.04 -0.02 -0.04 1.68 1.88 2otrA5 LYS 62 HE2 0.05 0.01 0.01 -0.04 2.99 3.03 2otrA5 LYS 62 HE3 0.08 0.04 0.06 -0.04 2.99 3.13 2otrA5 PRO 63 HA 0.23 -0.00 0.37 -0.51 4.44 4.53 2otrA5 PRO 63 HB2 0.09 0.04 0.03 -0.04 2.28 2.41 2otrA5 PRO 63 HB3 0.11 0.03 0.07 -0.04 2.02 2.18 2otrA5 PRO 63 HG2 0.07 0.06 0.08 -0.04 2.03 2.19 2otrA5 PRO 63 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 2otrA5 PRO 63 HD2 0.10 0.11 0.18 -0.04 3.68 4.03 2otrA5 PRO 63 HD3 0.10 0.16 0.19 -0.04 3.65 4.06 2otrA5 ASP 64 H 0.11 0.13 0.17 -0.55 8.40 8.26 2otrA5 ASP 64 HA -0.02 -0.02 0.32 -0.75 4.63 4.17 2otrA5 ASP 64 HB2 0.06 0.26 -0.09 -0.04 2.71 2.90 2otrA5 ASP 64 HB3 0.03 -0.09 0.19 -0.04 2.70 2.80 2otrA5 LEU 65 H 0.12 0.31 -0.28 -0.55 8.37 7.98 2otrA5 LEU 65 HA 0.01 0.22 0.88 -0.75 4.35 4.72 2otrA5 LEU 65 HB2 0.11 0.11 -0.22 -0.04 1.64 1.60 2otrA5 LEU 65 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.55 2otrA5 LEU 65 HG -0.05 -0.13 0.03 -0.04 1.64 1.45 2otrA5 LEU 65 HD13 0.09 0.01 -0.34 -0.04 0.93 0.65 2otrA5 LEU 65 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 2otrA5 LEU 66 H -0.05 0.68 0.32 -0.55 8.37 8.78 2otrA5 LEU 66 HA -0.55 0.35 0.83 -0.75 4.35 4.23 2otrA5 LEU 66 HB2 -0.17 -0.12 -0.08 -0.04 1.64 1.23 2otrA5 LEU 66 HB3 -0.36 0.03 0.09 -0.04 1.64 1.36 2otrA5 LEU 66 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 2otrA5 LEU 66 HD13 -0.07 -0.08 -0.15 -0.04 0.93 0.59 2otrA5 LEU 66 HD23 0.00 0.01 -0.05 -0.04 0.89 0.80 2otrA5 LEU 67 H -0.29 0.21 0.14 -0.55 8.37 7.88 2otrA5 LEU 67 HA -0.13 0.28 0.59 -0.75 4.35 4.34 2otrA5 LEU 67 HB2 -0.04 0.11 -0.00 -0.04 1.64 1.67 2otrA5 LEU 67 HB3 -0.05 -0.08 -0.06 -0.04 1.64 1.41 2otrA5 LEU 67 HG 0.13 -0.01 -0.28 -0.04 1.64 1.44 2otrA5 LEU 67 HD13 -0.13 0.01 0.02 -0.04 0.93 0.79 2otrA5 LEU 67 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 2otrA5 VAL 68 H -0.17 0.24 0.17 -0.55 8.24 7.94 2otrA5 VAL 68 HA -0.25 0.34 0.98 -0.75 4.13 4.45 2otrA5 VAL 68 HB -0.09 -0.21 0.20 -0.04 2.12 1.98 2otrA5 VAL 68 HG13 0.12 0.02 -0.11 -0.04 0.97 0.96 2otrA5 VAL 68 HG23 -0.13 -0.00 -0.05 -0.04 0.95 0.72 2otrA5 TYR 69 H -0.57 0.79 0.43 -0.55 8.29 8.39 2otrA5 TYR 69 HA -0.40 0.15 0.85 -0.75 4.56 4.41 2otrA5 TYR 69 HB2 -0.22 0.03 -0.18 -0.04 3.06 2.64 2otrA5 TYR 69 HB3 -0.24 -0.07 -0.24 -0.04 2.98 2.38 2otrA5 TYR 69 HD2 -0.14 -0.07 -0.38 -0.04 7.15 6.51 2otrA5 TYR 69 HE2 -0.06 -0.03 -0.13 -0.04 6.85 6.58 2otrA5 GLN 70 H -0.22 0.75 0.19 -0.55 8.47 8.64 2otrA5 GLN 70 HA -0.24 0.29 0.93 -0.75 4.36 4.58 2otrA5 GLN 70 HB2 -1.19 -0.08 -0.20 -0.04 2.15 0.65 2otrA5 GLN 70 HB3 -0.31 -0.03 0.04 -0.04 2.02 1.68 2otrA5 GLN 70 HG2 -0.38 0.30 -0.30 -0.04 2.40 1.97 2otrA5 GLN 70 HG3 -0.83 -0.11 -0.16 -0.04 2.39 1.25 2otrA5 GLN 70 HE21 -0.04 -0.10 -0.05 -0.04 6.97 6.74 2otrA5 GLN 70 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 2otrA5 ILE 71 H 0.00 0.34 0.16 -0.55 8.25 8.20 2otrA5 ILE 71 HA -0.00 0.29 0.83 -0.75 4.18 4.55 2otrA5 ILE 71 HB 0.02 0.02 0.15 -0.04 1.89 2.04 2otrA5 ILE 71 HG12 -0.03 0.08 -0.08 -0.04 1.49 1.42 2otrA5 ILE 71 HG13 -0.06 0.03 -0.14 -0.04 1.21 1.00 2otrA5 ILE 71 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 2otrA5 ILE 71 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 2otrA5 LYS 72 H 0.01 0.49 0.29 -0.55 8.42 8.66 2otrA5 LYS 72 HA 0.00 0.16 0.85 -0.75 4.32 4.58 2otrA5 LYS 72 HB2 0.00 -0.07 0.08 -0.04 1.87 1.83 2otrA5 LYS 72 HB3 0.02 0.10 0.04 -0.04 1.79 1.91 2otrA5 LYS 72 HG2 0.01 -0.21 0.25 -0.04 1.46 1.47 2otrA5 LYS 72 HG3 -0.01 0.03 0.01 -0.04 1.46 1.46 2otrA5 LYS 72 HD2 0.07 0.09 0.04 -0.04 1.69 1.85 2otrA5 LYS 72 HD3 0.05 0.15 -0.04 -0.04 1.68 1.79 2otrA5 LYS 72 HE2 0.02 -0.03 -0.17 -0.04 2.99 2.77 2otrA5 LYS 72 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.84 2otrA5 LYS 73 H 0.00 0.34 0.16 -0.55 8.42 8.36 2otrA5 LYS 73 HA 0.00 0.09 0.38 -0.75 4.32 4.04 2otrA5 LYS 73 HB2 0.00 0.07 0.04 -0.04 1.87 1.94 2otrA5 LYS 73 HB3 0.00 0.07 0.10 -0.04 1.79 1.93 2otrA5 LYS 73 HG2 0.01 0.06 0.07 -0.04 1.46 1.56 2otrA5 LYS 73 HG3 0.00 -0.19 0.13 -0.04 1.46 1.37 2otrA5 LYS 73 HD2 0.00 0.04 -0.19 -0.04 1.69 1.51 2otrA5 LYS 73 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 2otrA5 LYS 73 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2otrA5 LYS 73 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2otrA5 GLN 74 H 0.00 -0.00 -0.47 -0.55 8.47 7.46 2otrA5 GLN 74 HA -0.00 0.08 0.33 -0.75 4.36 4.02 2otrA5 GLN 74 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.15 2otrA5 GLN 74 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.93 2otrA5 GLN 74 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.29 2otrA5 GLN 74 HG3 -0.00 0.06 -0.01 -0.04 2.39 2.40 2otrA5 GLN 74 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 2otrA5 GLN 74 HE22 -0.00 0.00 0.00 -0.04 7.69 7.66 2otrA5 GLU 75 H -0.00 0.24 -0.34 -0.55 8.60 7.95 2otrA5 GLU 75 HA -0.00 0.21 0.65 -0.75 4.29 4.39 2otrA5 GLU 75 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 2otrA5 GLU 75 HB3 -0.01 0.06 -0.08 -0.04 1.99 1.92 2otrA5 GLU 75 HG2 -0.01 -0.13 -0.16 -0.04 2.34 2.00 2otrA5 GLU 75 HG3 -0.01 -0.01 -0.19 -0.04 2.34 2.09 2otrA5 ASN 76 H -0.00 0.09 -0.03 -0.55 8.53 8.05 2otrA5 ASN 76 HA -0.00 -0.05 0.25 -0.75 4.76 4.20 2otrA5 ASN 76 HB2 -0.00 0.10 -0.12 -0.04 2.88 2.82 2otrA5 ASN 76 HB3 -0.01 0.08 0.15 -0.04 2.79 2.98 2otrA5 ASN 76 HD21 -0.00 -0.11 -0.25 -0.04 7.03 6.63 2otrA5 ASN 76 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 2otrA5 THR 77 H -0.00 0.16 0.05 -0.55 8.28 7.94 2otrA5 THR 77 HA -0.00 0.03 0.92 -0.75 4.39 4.58 2otrA5 THR 77 HB 0.01 -0.08 -0.06 -0.04 4.32 4.14 2otrA5 THR 77 HG23 0.02 -0.03 -0.37 -0.04 1.22 0.79 2otrA5 LEU 78 H -0.01 0.54 -0.13 -0.55 8.37 8.23 2otrA5 LEU 78 HA -0.05 0.11 0.74 -0.75 4.35 4.39 2otrA5 LEU 78 HB2 -0.12 0.01 -0.07 -0.04 1.64 1.43 2otrA5 LEU 78 HB3 -0.07 0.29 0.23 -0.04 1.64 2.06 2otrA5 LEU 78 HG -0.16 -0.11 -0.22 -0.04 1.64 1.11 2otrA5 LEU 78 HD13 -0.51 0.00 -0.21 -0.04 0.93 0.17 2otrA5 LEU 78 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.55 2otrA5 PHE 79 H 0.09 0.44 0.03 -0.55 8.34 8.34 2otrA5 PHE 79 HA -0.05 0.00 0.72 -0.75 4.62 4.54 2otrA5 PHE 79 HB2 -0.04 -0.06 -0.03 -0.04 3.15 2.97 2otrA5 PHE 79 HB3 -0.08 0.18 0.20 -0.04 3.06 3.32 2otrA5 PHE 79 HD2 -0.05 -0.06 -0.19 -0.04 7.28 6.94 2otrA5 PHE 79 HE2 0.02 -0.17 -0.31 -0.04 7.38 6.88 2otrA5 PHE 79 HZ 0.03 -0.17 -0.02 -0.04 7.32 7.11 2otrA5 LEU 80 H 0.04 0.44 0.25 -0.55 8.37 8.55 2otrA5 LEU 80 HA -0.37 0.08 0.50 -0.75 4.35 3.81 2otrA5 LEU 80 HB2 -0.50 0.02 0.19 -0.04 1.64 1.31 2otrA5 LEU 80 HB3 -1.55 -0.07 0.08 -0.04 1.64 0.05 2otrA5 LEU 80 HG -0.39 -0.03 0.03 -0.04 1.64 1.20 2otrA5 LEU 80 HD13 -0.22 0.01 -0.07 -0.04 0.93 0.61 2otrA5 LEU 80 HD23 -0.02 0.06 0.13 -0.04 0.89 1.01 2otrA5 VAL 81 H -0.56 0.31 0.34 -0.55 8.24 7.79 2otrA5 VAL 81 HA -0.34 0.03 0.82 -0.75 4.13 3.88 2otrA5 VAL 81 HB -0.11 -0.03 0.01 -0.04 2.12 1.94 2otrA5 VAL 81 HG13 0.05 -0.03 -0.09 -0.04 0.97 0.85 2otrA5 VAL 81 HG23 -0.47 0.05 -0.41 -0.04 0.95 0.08 2otrA5 ARG 82 H -0.23 0.40 0.43 -0.55 8.46 8.50 2otrA5 ARG 82 HA 0.02 0.21 0.87 -0.75 4.34 4.68 2otrA5 ARG 82 HB2 -0.11 -0.08 0.05 -0.04 1.90 1.72 2otrA5 ARG 82 HB3 -0.08 0.02 0.00 -0.04 1.80 1.70 2otrA5 ARG 82 HG2 -0.05 -0.01 -0.48 -0.04 1.67 1.09 2otrA5 ARG 82 HG3 -0.08 0.03 -0.10 -0.04 1.67 1.48 2otrA5 ARG 82 HD2 -0.00 0.04 0.02 -0.04 3.22 3.23 2otrA5 ARG 82 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.09 2otrA5 LEU 83 H 0.01 0.25 0.06 -0.55 8.37 8.14 2otrA5 LEU 83 HA -0.06 0.25 0.26 -0.75 4.35 4.05 2otrA5 LEU 83 HB2 0.11 0.12 -0.21 -0.04 1.64 1.62 2otrA5 LEU 83 HB3 0.25 -0.05 -0.13 -0.04 1.64 1.67 2otrA5 LEU 83 HG -0.02 0.32 0.22 -0.04 1.64 2.11 2otrA5 LEU 83 HD13 0.17 -0.02 -0.00 -0.04 0.93 1.03 2otrA5 LEU 83 HD23 -0.21 -0.02 -0.17 -0.04 0.89 0.45 2otrA5 GLY 84 H -0.07 0.37 0.21 -0.55 8.43 8.38 2otrA5 GLY 84 HA2 -0.11 0.10 0.36 -0.51 4.01 3.85 2otrA5 GLY 84 HA3 -0.08 0.24 1.01 -0.51 4.01 4.67 2otrA5 SER 85 H -0.03 0.23 0.21 -0.55 8.46 8.33 2otrA5 SER 85 HA 0.00 0.21 0.96 -0.75 4.49 4.91 2otrA5 SER 85 HB2 0.01 0.42 0.08 -0.04 3.95 4.42 2otrA5 SER 85 HB3 0.02 -0.15 0.16 -0.04 3.93 3.92 2otrA5 HIS 86 H 0.09 0.25 0.15 -0.55 8.41 8.35 2otrA5 HIS 86 HA -0.01 0.10 0.38 -0.75 4.63 4.35 2otrA5 HIS 86 HB2 -0.04 0.01 0.14 -0.04 3.26 3.34 2otrA5 HIS 86 HB3 -0.06 0.06 -0.02 -0.04 3.20 3.14 2otrA5 HIS 86 HD2 -0.05 0.02 -0.00 -0.04 6.97 6.89 2otrA5 HIS 86 HE1 -0.10 0.02 0.00 -0.04 7.75 7.63 2otrA5 SER 87 H 0.07 0.02 -0.24 -0.55 8.46 7.77 2otrA5 SER 87 HA 0.05 0.18 0.62 -0.75 4.49 4.58 2otrA5 SER 87 HB2 0.03 -0.05 0.06 -0.04 3.95 3.95 2otrA5 SER 87 HB3 0.03 0.09 -0.06 -0.04 3.93 3.94 2otrA5 GLU 88 H 0.04 -0.09 -0.23 -0.55 8.60 7.78 2otrA5 GLU 88 HA 0.04 0.13 0.38 -0.75 4.29 4.09 2otrA5 GLU 88 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 2otrA5 GLU 88 HB3 0.00 -0.12 0.16 -0.04 1.99 2.00 2otrA5 GLU 88 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.17 2otrA5 GLU 88 HG3 0.01 0.08 0.04 -0.04 2.34 2.44 2otrA5 LEU 89 H 0.07 0.29 -0.33 -0.55 8.37 7.86 2otrA5 LEU 89 HA 0.04 0.06 0.40 -0.75 4.35 4.10 2otrA5 LEU 89 HB2 0.07 0.07 0.11 -0.04 1.64 1.85 2otrA5 LEU 89 HB3 0.24 0.02 -0.01 -0.04 1.64 1.84 2otrA5 LEU 89 HG 0.01 -0.06 -0.03 -0.04 1.64 1.52 2otrA5 LEU 89 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 2otrA5 LEU 89 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2otrA5 PHE 90 H 0.37 0.17 -0.19 -0.55 8.34 8.13 2otrA5 PHE 90 HA 0.01 0.05 0.21 -0.75 4.62 4.14 2otrA5 PHE 90 HB2 0.03 0.06 0.10 -0.04 3.15 3.31 2otrA5 PHE 90 HB3 0.02 0.00 0.06 -0.04 3.06 3.10 2otrA5 PHE 90 HD2 0.02 -0.03 -0.01 -0.04 7.28 7.23 2otrA5 PHE 90 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 2otrA5 PHE 90 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27