============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 3 0.840 -0.790 0.558 -9.374 -99.200 -91.000 PHE 4 1.000 7.171 -0.325 -12.365 -99.200 -91.000 HIS 23 0.900 9.933 2.649 7.856 -99.200 -91.000 TRP 29 1.040 6.518 -4.272 0.765 -99.200 -91.000 TRP6 29 1.020 7.449 -2.068 0.611 -99.200 -91.000 TYR 56 0.840 -12.464 5.941 1.022 -99.200 -91.000 TYR 72 0.840 -6.658 -2.327 -1.046 -99.200 -91.000 TRP 89 1.040 -13.352 -4.819 2.516 -99.200 -91.000 TRP6 89 1.020 -13.923 -6.611 4.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhhA20 GLN 1 HA 0.02 -0.07 0.15 -0.75 4.36 3.70 1xhhA20 GLN 1 HB2 0.09 0.02 0.00 -0.04 2.15 2.22 1xhhA20 GLN 1 HB3 0.06 -0.08 0.16 -0.04 2.02 2.12 1xhhA20 GLN 1 HG2 0.04 -0.02 0.06 -0.04 2.40 2.43 1xhhA20 GLN 1 HG3 0.05 0.02 0.04 -0.04 2.39 2.46 1xhhA20 GLN 1 HE21 0.04 -0.01 0.02 -0.04 6.97 6.97 1xhhA20 GLN 1 HE22 0.03 -0.00 0.02 -0.04 7.69 7.70 1xhhA20 CYS 2 H 0.04 0.19 0.18 -0.55 8.50 8.36 1xhhA20 CYS 2 HA -0.34 0.14 0.78 -0.75 4.58 4.41 1xhhA20 CYS 2 HB2 -0.08 0.06 -0.27 -0.04 2.97 2.64 1xhhA20 CYS 2 HB3 -0.00 -0.07 -0.09 -0.04 2.97 2.77 1xhhA20 TYR 3 H -0.72 0.53 0.36 -0.55 8.29 7.92 1xhhA20 TYR 3 HA 0.18 0.10 0.75 -0.75 4.56 4.84 1xhhA20 TYR 3 HB2 0.08 0.05 0.07 -0.04 3.06 3.21 1xhhA20 TYR 3 HB3 0.07 0.07 -0.02 -0.04 2.98 3.06 1xhhA20 TYR 3 HD2 0.03 0.01 -0.26 -0.04 7.15 6.89 1xhhA20 TYR 3 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.80 1xhhA20 PHE 4 H 0.44 0.16 0.22 -0.55 8.34 8.60 1xhhA20 PHE 4 HA 0.06 0.25 1.12 -0.75 4.62 5.30 1xhhA20 PHE 4 HB2 0.04 -0.02 0.12 -0.04 3.15 3.25 1xhhA20 PHE 4 HB3 0.03 -0.01 -0.05 -0.04 3.06 2.99 1xhhA20 PHE 4 HD2 -0.00 -0.08 -0.28 -0.04 7.28 6.87 1xhhA20 PHE 4 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 1xhhA20 PHE 4 HZ -0.05 0.00 -0.09 -0.04 7.32 7.14 1xhhA20 ILE 5 H 0.06 0.68 0.40 -0.55 8.25 8.84 1xhhA20 ILE 5 HA 0.10 0.20 0.98 -0.75 4.18 4.72 1xhhA20 ILE 5 HB 0.07 -0.05 0.14 -0.04 1.89 2.01 1xhhA20 ILE 5 HG12 0.09 0.07 -0.17 -0.04 1.49 1.44 1xhhA20 ILE 5 HG13 0.23 -0.07 -0.36 -0.04 1.21 0.97 1xhhA20 ILE 5 HG23 0.05 0.04 -0.00 -0.04 0.93 0.98 1xhhA20 ILE 5 HD13 0.12 -0.01 -0.04 -0.04 0.88 0.91 1xhhA20 PRO 6 HA 0.06 0.04 0.46 -0.51 4.44 4.49 1xhhA20 PRO 6 HB2 0.04 0.15 -0.03 -0.04 2.28 2.39 1xhhA20 PRO 6 HB3 0.04 0.02 0.16 -0.04 2.02 2.20 1xhhA20 PRO 6 HG2 0.04 0.06 0.06 -0.04 2.03 2.14 1xhhA20 PRO 6 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1xhhA20 PRO 6 HD2 0.05 0.11 0.23 -0.04 3.68 4.03 1xhhA20 PRO 6 HD3 0.08 0.17 0.18 -0.04 3.65 4.04 1xhhA20 ASN 7 H 0.04 0.19 0.12 -0.55 8.53 8.33 1xhhA20 ASN 7 HA 0.04 -0.01 0.33 -0.75 4.76 4.36 1xhhA20 ASN 7 HB2 0.03 0.01 0.05 -0.04 2.88 2.93 1xhhA20 ASN 7 HB3 0.03 0.05 0.11 -0.04 2.79 2.94 1xhhA20 ASN 7 HD21 0.04 0.06 0.01 -0.04 7.03 7.09 1xhhA20 ASN 7 HD22 0.04 0.02 -0.09 -0.04 7.74 7.66 1xhhA20 GLN 8 H 0.04 0.11 0.16 -0.55 8.47 8.23 1xhhA20 GLN 8 HA 0.03 0.18 0.73 -0.75 4.36 4.54 1xhhA20 GLN 8 HB2 0.04 0.12 0.18 -0.04 2.15 2.45 1xhhA20 GLN 8 HB3 0.03 -0.06 0.20 -0.04 2.02 2.15 1xhhA20 GLN 8 HG2 0.03 0.03 -0.13 -0.04 2.40 2.29 1xhhA20 GLN 8 HG3 0.04 0.11 0.04 -0.04 2.39 2.55 1xhhA20 GLN 8 HE21 0.06 0.03 -0.00 -0.04 6.97 7.01 1xhhA20 GLN 8 HE22 0.05 -0.05 0.01 -0.04 7.69 7.66 1xhhA20 SER 9 H 0.03 -0.09 -0.37 -0.55 8.46 7.48 1xhhA20 SER 9 HA 0.02 0.17 0.55 -0.75 4.49 4.47 1xhhA20 SER 9 HB2 0.02 -0.05 0.03 -0.04 3.95 3.91 1xhhA20 SER 9 HB3 0.03 -0.23 -0.09 -0.04 3.93 3.60 1xhhA20 LEU 10 H 0.01 0.04 0.05 -0.55 8.37 7.93 1xhhA20 LEU 10 HA 0.01 0.17 0.59 -0.75 4.35 4.38 1xhhA20 LEU 10 HB2 0.01 -0.15 0.18 -0.04 1.64 1.64 1xhhA20 LEU 10 HB3 0.01 0.02 0.04 -0.04 1.64 1.66 1xhhA20 LEU 10 HG 0.01 -0.05 0.07 -0.04 1.64 1.63 1xhhA20 LEU 10 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1xhhA20 LEU 10 HD23 0.01 0.03 -0.16 -0.04 0.89 0.72 1xhhA20 LYS 11 H 0.01 0.01 0.08 -0.55 8.42 7.97 1xhhA20 LYS 11 HA 0.01 0.16 0.64 -0.75 4.32 4.38 1xhhA20 LYS 11 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 1xhhA20 LYS 11 HB3 0.01 0.01 0.07 -0.04 1.79 1.85 1xhhA20 LYS 11 HG2 0.01 -0.09 0.08 -0.04 1.46 1.41 1xhhA20 LYS 11 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1xhhA20 LYS 11 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 1xhhA20 LYS 11 HD3 0.01 -0.07 -0.44 -0.04 1.68 1.14 1xhhA20 LYS 11 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xhhA20 LYS 11 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1xhhA20 PRO 12 HA 0.02 0.04 0.28 -0.51 4.44 4.27 1xhhA20 PRO 12 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1xhhA20 PRO 12 HB3 0.02 0.03 0.14 -0.04 2.02 2.16 1xhhA20 PRO 12 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1xhhA20 PRO 12 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 1xhhA20 PRO 12 HD2 0.01 0.06 0.19 -0.04 3.68 3.91 1xhhA20 PRO 12 HD3 0.01 0.23 0.20 -0.04 3.65 4.06 1xhhA20 ASN 13 H 0.02 0.13 0.18 -0.55 8.53 8.33 1xhhA20 ASN 13 HA 0.03 0.02 0.40 -0.75 4.76 4.45 1xhhA20 ASN 13 HB2 0.02 -0.07 -0.26 -0.04 2.88 2.53 1xhhA20 ASN 13 HB3 0.02 0.18 0.27 -0.04 2.79 3.22 1xhhA20 ASN 13 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 1xhhA20 ASN 13 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 1xhhA20 GLU 14 H 0.03 0.12 0.01 -0.55 8.60 8.22 1xhhA20 GLU 14 HA 0.05 0.06 0.66 -0.75 4.29 4.31 1xhhA20 GLU 14 HB2 0.03 0.10 -0.16 -0.04 2.09 2.02 1xhhA20 GLU 14 HB3 0.03 -0.14 -0.04 -0.04 1.99 1.81 1xhhA20 GLU 14 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.26 1xhhA20 GLU 14 HG3 0.03 0.24 -0.61 -0.04 2.34 1.95 1xhhA20 CYS 15 H 0.07 0.37 -0.04 -0.55 8.50 8.35 1xhhA20 CYS 15 HA 0.08 0.09 0.63 -0.75 4.58 4.62 1xhhA20 CYS 15 HB2 0.15 0.34 -0.08 -0.04 2.97 3.34 1xhhA20 CYS 15 HB3 0.21 -0.07 0.11 -0.04 2.97 3.18 1xhhA20 GLN 16 H 0.05 0.10 -0.15 -0.55 8.47 7.92 1xhhA20 GLN 16 HA 0.01 0.12 0.54 -0.75 4.36 4.29 1xhhA20 GLN 16 HB2 -0.00 -0.07 -0.03 -0.04 2.15 2.01 1xhhA20 GLN 16 HB3 0.02 -0.10 0.06 -0.04 2.02 1.95 1xhhA20 GLN 16 HG2 0.01 0.03 -0.33 -0.04 2.40 2.06 1xhhA20 GLN 16 HG3 -0.02 0.37 -0.07 -0.04 2.39 2.63 1xhhA20 GLN 16 HE21 0.00 -0.12 0.02 -0.04 6.97 6.83 1xhhA20 GLN 16 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1xhhA20 ASP 17 H 0.04 0.16 -0.07 -0.55 8.40 7.98 1xhhA20 ASP 17 HA 0.05 0.15 0.81 -0.75 4.63 4.89 1xhhA20 ASP 17 HB2 0.09 -0.06 0.11 -0.04 2.71 2.82 1xhhA20 ASP 17 HB3 0.08 0.01 -0.01 -0.04 2.70 2.73 1xhhA20 LEU 18 H 0.03 0.20 0.09 -0.55 8.37 8.15 1xhhA20 LEU 18 HA 0.02 0.08 0.31 -0.75 4.35 4.01 1xhhA20 LEU 18 HB2 0.03 0.00 0.16 -0.04 1.64 1.79 1xhhA20 LEU 18 HB3 0.03 -0.02 0.15 -0.04 1.64 1.75 1xhhA20 LEU 18 HG 0.05 -0.10 -0.42 -0.04 1.64 1.13 1xhhA20 LEU 18 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 1xhhA20 LEU 18 HD23 0.04 0.03 0.05 -0.04 0.89 0.96 1xhhA20 LYS 19 H 0.01 0.04 0.14 -0.55 8.42 8.05 1xhhA20 LYS 19 HA -0.01 0.27 0.77 -0.75 4.32 4.60 1xhhA20 LYS 19 HB2 0.00 -0.11 -0.05 -0.04 1.87 1.67 1xhhA20 LYS 19 HB3 -0.01 0.00 0.06 -0.04 1.79 1.80 1xhhA20 LYS 19 HG2 0.00 0.01 -0.21 -0.04 1.46 1.21 1xhhA20 LYS 19 HG3 0.00 0.10 0.07 -0.04 1.46 1.59 1xhhA20 LYS 19 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xhhA20 LYS 19 HD3 -0.02 0.01 0.05 -0.04 1.68 1.69 1xhhA20 LYS 19 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.90 1xhhA20 LYS 19 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1xhhA20 GLY 20 H -0.00 0.08 0.04 -0.55 8.43 8.00 1xhhA20 GLY 20 HA2 -0.03 0.14 0.62 -0.51 4.01 4.23 1xhhA20 GLY 20 HA3 -0.02 -0.07 0.28 -0.51 4.01 3.68 1xhhA20 VAL 21 H -0.02 0.24 0.07 -0.55 8.24 7.98 1xhhA20 VAL 21 HA -0.12 0.16 0.70 -0.75 4.13 4.11 1xhhA20 VAL 21 HB 0.03 -0.26 0.11 -0.04 2.12 1.96 1xhhA20 VAL 21 HG13 -0.05 0.02 0.05 -0.04 0.97 0.95 1xhhA20 VAL 21 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 1xhhA20 SER 22 H -0.27 0.14 -0.03 -0.55 8.46 7.77 1xhhA20 SER 22 HA -0.09 -0.04 0.36 -0.75 4.49 3.96 1xhhA20 SER 22 HB2 -0.11 0.23 -0.19 -0.04 3.95 3.84 1xhhA20 SER 22 HB3 -0.26 -0.01 -0.08 -0.04 3.93 3.55 1xhhA20 HIS 23 H 0.01 0.29 -0.02 -0.55 8.41 8.14 1xhhA20 HIS 23 HA -0.00 0.15 0.70 -0.75 4.63 4.72 1xhhA20 HIS 23 HB2 -0.02 -0.07 -0.02 -0.04 3.26 3.12 1xhhA20 HIS 23 HB3 -0.00 0.13 0.02 -0.04 3.20 3.31 1xhhA20 HIS 23 HD2 -0.15 -0.07 -0.08 -0.04 6.97 6.63 1xhhA20 HIS 23 HE1 -0.04 -0.05 0.04 -0.04 7.75 7.66 1xhhA20 PRO 24 HA 0.06 0.02 0.42 -0.51 4.44 4.44 1xhhA20 PRO 24 HB2 0.04 0.10 0.00 -0.04 2.28 2.39 1xhhA20 PRO 24 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 1xhhA20 PRO 24 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 1xhhA20 PRO 24 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 1xhhA20 PRO 24 HD2 0.17 0.12 0.22 -0.04 3.68 4.14 1xhhA20 PRO 24 HD3 0.14 0.12 0.16 -0.04 3.65 4.03 1xhhA20 LEU 25 H 0.05 0.23 -0.02 -0.55 8.37 8.09 1xhhA20 LEU 25 HA 0.07 0.08 0.10 -0.75 4.35 3.84 1xhhA20 LEU 25 HB2 0.04 0.05 0.01 -0.04 1.64 1.69 1xhhA20 LEU 25 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 1xhhA20 LEU 25 HG 0.03 0.00 0.05 -0.04 1.64 1.68 1xhhA20 LEU 25 HD13 0.03 0.04 0.00 -0.04 0.93 0.96 1xhhA20 LEU 25 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.70 1xhhA20 ASN 26 H 0.04 0.09 0.06 -0.55 8.53 8.17 1xhhA20 ASN 26 HA 0.04 -0.05 0.33 -0.75 4.76 4.32 1xhhA20 ASN 26 HB2 0.03 0.24 0.09 -0.04 2.88 3.20 1xhhA20 ASN 26 HB3 0.03 -0.04 0.12 -0.04 2.79 2.85 1xhhA20 ASN 26 HD21 0.02 0.00 0.04 -0.04 7.03 7.05 1xhhA20 ASN 26 HD22 0.02 0.00 -0.03 -0.04 7.74 7.70 1xhhA20 SER 27 H 0.09 0.04 -0.16 -0.55 8.46 7.88 1xhhA20 SER 27 HA 0.18 0.15 0.66 -0.75 4.49 4.73 1xhhA20 SER 27 HB2 0.38 -0.07 0.03 -0.04 3.95 4.24 1xhhA20 SER 27 HB3 0.37 -0.05 0.00 -0.04 3.93 4.22 1xhhA20 VAL 28 H 0.14 0.21 0.02 -0.55 8.24 8.06 1xhhA20 VAL 28 HA -0.20 0.10 1.01 -0.75 4.13 4.29 1xhhA20 VAL 28 HB -0.07 0.03 0.00 -0.04 2.12 2.05 1xhhA20 VAL 28 HG13 -0.08 -0.05 0.00 -0.04 0.97 0.81 1xhhA20 VAL 28 HG23 0.03 0.00 0.09 -0.04 0.95 1.03 1xhhA20 TRP 29 H -0.65 0.50 0.27 -0.55 7.97 7.55 1xhhA20 TRP 29 HA -0.03 0.10 0.82 -0.75 4.62 4.76 1xhhA20 TRP 29 HB2 -0.03 0.00 -0.01 -0.04 3.23 3.15 1xhhA20 TRP 29 HB3 -0.03 0.04 -0.22 -0.04 3.23 2.98 1xhhA20 TRP 29 HD1 -0.04 -0.04 -0.14 -0.04 7.22 6.96 1xhhA20 TRP 29 HE1 -0.05 -0.07 0.04 -0.04 10.20 10.08 1xhhA20 TRP 29 HE3 -0.01 -0.14 -0.54 -0.04 7.59 6.85 1xhhA20 TRP 29 HZ2 -0.03 -0.06 -0.03 -0.04 7.44 7.28 1xhhA20 TRP 29 HZ3 0.01 0.08 -0.02 -0.04 7.13 7.16 1xhhA20 TRP 29 HH2 -0.00 -0.01 -0.07 -0.04 7.19 7.07 1xhhA20 LYS 30 H 0.06 0.21 0.12 -0.55 8.42 8.25 1xhhA20 LYS 30 HA -0.12 0.05 1.04 -0.75 4.32 4.55 1xhhA20 LYS 30 HB2 -0.03 0.01 0.17 -0.04 1.87 1.97 1xhhA20 LYS 30 HB3 -0.06 0.00 0.02 -0.04 1.79 1.72 1xhhA20 LYS 30 HG2 -0.18 0.03 -0.15 -0.04 1.46 1.11 1xhhA20 LYS 30 HG3 -0.13 -0.05 -0.27 -0.04 1.46 0.97 1xhhA20 LYS 30 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.55 1xhhA20 LYS 30 HD3 -0.07 0.01 -0.05 -0.04 1.68 1.52 1xhhA20 LYS 30 HE2 -0.13 0.02 -0.12 -0.04 2.99 2.72 1xhhA20 LYS 30 HE3 -0.11 -0.03 -0.12 -0.04 2.99 2.69 1xhhA20 THR 31 H 0.03 0.35 0.30 -0.55 8.28 8.41 1xhhA20 THR 31 HA 0.03 0.15 0.92 -0.75 4.39 4.74 1xhhA20 THR 31 HB 0.02 0.07 0.17 -0.04 4.32 4.54 1xhhA20 THR 31 HG23 0.18 -0.01 -0.10 -0.04 1.22 1.25 1xhhA20 LYS 32 H -0.00 0.18 -0.14 -0.55 8.42 7.90 1xhhA20 LYS 32 HA -0.02 0.03 0.25 -0.75 4.32 3.82 1xhhA20 LYS 32 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 1xhhA20 LYS 32 HB3 -0.02 0.01 0.07 -0.04 1.79 1.82 1xhhA20 LYS 32 HG2 -0.01 0.04 0.06 -0.04 1.46 1.52 1xhhA20 LYS 32 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.36 1xhhA20 LYS 32 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xhhA20 LYS 32 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 1xhhA20 LYS 32 HE2 -0.01 0.01 -0.15 -0.04 2.99 2.80 1xhhA20 LYS 32 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1xhhA20 ASP 33 H -0.02 0.12 0.10 -0.55 8.40 8.05 1xhhA20 ASP 33 HA -0.01 0.00 0.32 -0.75 4.63 4.19 1xhhA20 ASP 33 HB2 -0.01 -0.09 -0.16 -0.04 2.71 2.40 1xhhA20 ASP 33 HB3 -0.01 0.22 -0.03 -0.04 2.70 2.84 1xhhA20 CYS 34 H -0.02 -0.03 -0.88 -0.55 8.50 7.01 1xhhA20 CYS 34 HA -0.04 0.06 0.63 -0.75 4.58 4.47 1xhhA20 CYS 34 HB2 -0.03 0.03 0.22 -0.04 2.97 3.15 1xhhA20 CYS 34 HB3 -0.06 -0.16 0.05 -0.04 2.97 2.77 1xhhA20 GLU 35 H -0.02 0.67 0.33 -0.55 8.60 9.03 1xhhA20 GLU 35 HA -0.05 0.25 0.77 -0.75 4.29 4.51 1xhhA20 GLU 35 HB2 -0.08 0.04 -0.11 -0.04 2.09 1.90 1xhhA20 GLU 35 HB3 -0.02 -0.04 -0.05 -0.04 1.99 1.84 1xhhA20 GLU 35 HG2 -0.01 -0.06 -0.19 -0.04 2.34 2.05 1xhhA20 GLU 35 HG3 -0.06 0.14 -0.11 -0.04 2.34 2.27 1xhhA20 GLU 36 H -0.09 0.41 0.17 -0.55 8.60 8.54 1xhhA20 GLU 36 HA -0.12 -0.05 0.96 -0.75 4.29 4.33 1xhhA20 GLU 36 HB2 -0.14 0.00 0.18 -0.04 2.09 2.09 1xhhA20 GLU 36 HB3 -0.14 -0.00 0.04 -0.04 1.99 1.84 1xhhA20 GLU 36 HG2 -0.06 0.06 -0.43 -0.04 2.34 1.87 1xhhA20 GLU 36 HG3 -0.07 0.04 -0.49 -0.04 2.34 1.78 1xhhA20 CYS 37 H -0.46 0.37 0.30 -0.55 8.50 8.16 1xhhA20 CYS 37 HA -0.41 0.34 1.26 -0.75 4.58 5.02 1xhhA20 CYS 37 HB2 -0.15 -0.01 0.17 -0.04 2.97 2.94 1xhhA20 CYS 37 HB3 -0.45 0.05 0.02 -0.04 2.97 2.54 1xhhA20 THR 38 H -0.49 0.69 0.41 -0.55 8.28 8.34 1xhhA20 THR 38 HA -0.65 0.10 1.02 -0.75 4.39 4.10 1xhhA20 THR 38 HB -0.23 -0.03 0.06 -0.04 4.32 4.08 1xhhA20 THR 38 HG23 -0.30 0.05 -0.25 -0.04 1.22 0.68 1xhhA20 CYS 39 H -0.21 0.12 0.10 -0.55 8.50 7.97 1xhhA20 CYS 39 HA -0.10 0.15 1.01 -0.75 4.58 4.89 1xhhA20 CYS 39 HB2 -0.00 -0.09 0.07 -0.04 2.97 2.90 1xhhA20 CYS 39 HB3 0.02 0.02 0.02 -0.04 2.97 2.98 1xhhA20 GLY 40 H -0.05 0.44 0.40 -0.55 8.43 8.68 1xhhA20 GLY 40 HA2 0.00 0.04 0.51 -0.51 4.01 4.05 1xhhA20 GLY 40 HA3 0.03 -0.04 0.33 -0.51 4.01 3.82 1xhhA20 GLN 41 H 0.02 0.12 0.16 -0.55 8.47 8.23 1xhhA20 GLN 41 HA 0.02 0.07 0.41 -0.75 4.36 4.11 1xhhA20 GLN 41 HB2 0.02 0.01 0.18 -0.04 2.15 2.32 1xhhA20 GLN 41 HB3 0.02 -0.05 0.12 -0.04 2.02 2.07 1xhhA20 GLN 41 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1xhhA20 GLN 41 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 1xhhA20 GLN 41 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 1xhhA20 GLN 41 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 1xhhA20 ASP 42 H 0.03 0.03 -0.15 -0.55 8.40 7.76 1xhhA20 ASP 42 HA 0.03 0.22 0.84 -0.75 4.63 4.96 1xhhA20 ASP 42 HB2 0.03 0.01 0.22 -0.04 2.71 2.93 1xhhA20 ASP 42 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 1xhhA20 ALA 43 H 0.04 0.28 -0.31 -0.55 8.40 7.86 1xhhA20 ALA 43 HA 0.06 0.13 0.55 -0.75 4.34 4.32 1xhhA20 ALA 43 HB3 0.15 0.01 -0.14 -0.04 1.41 1.39 1xhhA20 ILE 44 H 0.04 0.61 0.23 -0.55 8.25 8.59 1xhhA20 ILE 44 HA -0.12 0.06 1.11 -0.75 4.18 4.47 1xhhA20 ILE 44 HB -0.01 0.11 0.17 -0.04 1.89 2.12 1xhhA20 ILE 44 HG12 -0.01 0.05 0.03 -0.04 1.49 1.52 1xhhA20 ILE 44 HG13 0.01 -0.09 -0.40 -0.04 1.21 0.69 1xhhA20 ILE 44 HG23 -0.09 0.05 -0.09 -0.04 0.93 0.77 1xhhA20 ILE 44 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.76 1xhhA20 SER 45 H -0.36 0.34 0.22 -0.55 8.46 8.12 1xhhA20 SER 45 HA -1.07 0.22 1.05 -0.75 4.49 3.94 1xhhA20 SER 45 HB2 -1.41 0.06 -0.01 -0.04 3.95 2.55 1xhhA20 SER 45 HB3 -1.02 -0.06 -0.03 -0.04 3.93 2.78 1xhhA20 CYS 46 H -0.45 0.54 0.36 -0.55 8.50 8.41 1xhhA20 CYS 46 HA -0.30 0.32 1.20 -0.75 4.58 5.04 1xhhA20 CYS 46 HB2 -0.09 0.03 0.12 -0.04 2.97 2.99 1xhhA20 CYS 46 HB3 -0.12 -0.02 -0.03 -0.04 2.97 2.75 1xhhA20 CYS 47 H -0.23 0.58 0.29 -0.55 8.50 8.59 1xhhA20 CYS 47 HA -0.32 0.19 1.13 -0.75 4.58 4.83 1xhhA20 CYS 47 HB2 -0.13 -0.11 0.20 -0.04 2.97 2.89 1xhhA20 CYS 47 HB3 -0.12 0.21 0.05 -0.04 2.97 3.07 1xhhA20 ASN 48 H -0.14 0.25 0.16 -0.55 8.53 8.26 1xhhA20 ASN 48 HA -0.03 0.10 1.04 -0.75 4.76 5.11 1xhhA20 ASN 48 HB2 0.10 0.04 0.03 -0.04 2.88 3.01 1xhhA20 ASN 48 HB3 0.03 -0.09 -0.00 -0.04 2.79 2.69 1xhhA20 ASN 48 HD21 0.18 0.10 -0.18 -0.04 7.03 7.09 1xhhA20 ASN 48 HD22 0.26 -0.02 -0.03 -0.04 7.74 7.92 1xhhA20 THR 49 H 0.01 0.22 0.27 -0.55 8.28 8.24 1xhhA20 THR 49 HA 0.05 0.24 0.79 -0.75 4.39 4.72 1xhhA20 THR 49 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 1xhhA20 THR 49 HG23 -0.01 0.05 -0.32 -0.04 1.22 0.91 1xhhA20 ALA 50 H 0.05 -0.08 0.16 -0.55 8.40 7.98 1xhhA20 ALA 50 HA 0.04 0.09 0.58 -0.75 4.34 4.29 1xhhA20 ALA 50 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1xhhA20 ALA 51 H 0.07 0.03 0.09 -0.55 8.40 8.04 1xhhA20 ALA 51 HA 0.11 0.11 0.35 -0.75 4.34 4.15 1xhhA20 ALA 51 HB3 0.15 -0.06 -0.10 -0.04 1.41 1.36 1xhhA20 ILE 52 H 0.11 0.36 0.33 -0.55 8.25 8.50 1xhhA20 ILE 52 HA -0.27 0.22 0.88 -0.75 4.18 4.26 1xhhA20 ILE 52 HB 0.03 0.07 -0.08 -0.04 1.89 1.86 1xhhA20 ILE 52 HG12 -0.09 0.04 -0.07 -0.04 1.49 1.33 1xhhA20 ILE 52 HG13 -0.20 0.02 0.05 -0.04 1.21 1.04 1xhhA20 ILE 52 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1xhhA20 ILE 52 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.81 1xhhA20 PRO 53 HA 0.26 0.15 0.57 -0.51 4.44 4.91 1xhhA20 PRO 53 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 1xhhA20 PRO 53 HB3 0.11 0.02 0.07 -0.04 2.02 2.18 1xhhA20 PRO 53 HG2 -0.29 0.03 0.05 -0.04 2.03 1.78 1xhhA20 PRO 53 HG3 -0.33 0.01 -0.01 -0.04 2.03 1.67 1xhhA20 PRO 53 HD2 -0.68 0.13 0.17 -0.04 3.68 3.26 1xhhA20 PRO 53 HD3 -1.16 0.16 0.09 -0.04 3.65 2.70 1xhhA20 THR 54 H 0.08 0.27 0.21 -0.55 8.28 8.29 1xhhA20 THR 54 HA 0.04 0.26 0.80 -0.75 4.39 4.74 1xhhA20 THR 54 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1xhhA20 THR 54 HG23 0.04 0.02 -0.17 -0.04 1.22 1.07 1xhhA20 GLY 55 H -0.00 0.19 -0.00 -0.55 8.43 8.07 1xhhA20 GLY 55 HA2 -0.02 0.03 0.29 -0.51 4.01 3.79 1xhhA20 GLY 55 HA3 -0.02 0.06 0.31 -0.51 4.01 3.86 1xhhA20 TYR 56 H 0.13 0.66 -1.05 -0.55 8.29 7.48 1xhhA20 TYR 56 HA -0.01 -0.03 0.11 -0.75 4.56 3.88 1xhhA20 TYR 56 HB2 0.02 -0.00 0.01 -0.04 3.06 3.05 1xhhA20 TYR 56 HB3 0.00 0.00 -0.17 -0.04 2.98 2.78 1xhhA20 TYR 56 HD2 -0.00 0.03 -0.16 -0.04 7.15 6.98 1xhhA20 TYR 56 HE2 0.01 -0.08 -0.12 -0.04 6.85 6.61 1xhhA20 ASP 57 H -0.06 0.07 0.13 -0.55 8.40 7.99 1xhhA20 ASP 57 HA -0.26 0.03 0.33 -0.75 4.63 3.98 1xhhA20 ASP 57 HB2 -0.08 0.06 0.13 -0.04 2.71 2.78 1xhhA20 ASP 57 HB3 -0.10 -0.09 0.16 -0.04 2.70 2.63 1xhhA20 THR 58 H -0.39 0.15 0.12 -0.55 8.28 7.62 1xhhA20 THR 58 HA -0.66 0.06 0.37 -0.75 4.39 3.41 1xhhA20 THR 58 HB -0.08 0.03 0.04 -0.04 4.32 4.27 1xhhA20 THR 58 HG23 -0.23 0.01 0.01 -0.04 1.22 0.97 1xhhA20 ASN 59 H -0.13 0.45 0.15 -0.55 8.53 8.45 1xhhA20 ASN 59 HA -0.04 0.14 0.60 -0.75 4.76 4.70 1xhhA20 ASN 59 HB2 -0.03 0.02 0.02 -0.04 2.88 2.84 1xhhA20 ASN 59 HB3 0.02 -0.12 0.13 -0.04 2.79 2.77 1xhhA20 ASN 59 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.98 1xhhA20 ASN 59 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1xhhA20 LYS 60 H 0.09 -0.09 0.15 -0.55 8.42 8.01 1xhhA20 LYS 60 HA 0.04 0.17 0.52 -0.75 4.32 4.29 1xhhA20 LYS 60 HB2 0.04 -0.06 -0.01 -0.04 1.87 1.79 1xhhA20 LYS 60 HB3 0.03 0.15 0.02 -0.04 1.79 1.95 1xhhA20 LYS 60 HG2 0.03 -0.04 -0.33 -0.04 1.46 1.08 1xhhA20 LYS 60 HG3 0.06 -0.15 0.08 -0.04 1.46 1.41 1xhhA20 LYS 60 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.57 1xhhA20 LYS 60 HD3 0.02 0.07 -0.06 -0.04 1.68 1.67 1xhhA20 LYS 60 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1xhhA20 LYS 60 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1xhhA20 CYS 61 H 0.14 -0.10 0.21 -0.55 8.50 8.20 1xhhA20 CYS 61 HA 0.06 -0.12 0.50 -0.75 4.58 4.27 1xhhA20 CYS 61 HB2 0.26 -0.03 0.10 -0.04 2.97 3.26 1xhhA20 CYS 61 HB3 -0.02 0.25 0.18 -0.04 2.97 3.34 1xhhA20 GLN 62 H 0.00 0.51 0.31 -0.55 8.47 8.74 1xhhA20 GLN 62 HA 0.09 0.24 0.85 -0.75 4.36 4.78 1xhhA20 GLN 62 HB2 0.03 -0.06 -0.05 -0.04 2.15 2.02 1xhhA20 GLN 62 HB3 0.05 0.02 0.14 -0.04 2.02 2.19 1xhhA20 GLN 62 HG2 0.04 -0.02 -0.06 -0.04 2.40 2.32 1xhhA20 GLN 62 HG3 0.05 0.31 -0.49 -0.04 2.39 2.22 1xhhA20 GLN 62 HE21 0.02 -0.13 -0.09 -0.04 6.97 6.73 1xhhA20 GLN 62 HE22 0.01 0.06 -0.50 -0.04 7.69 7.23 1xhhA20 LYS 63 H 0.06 0.19 0.20 -0.55 8.42 8.31 1xhhA20 LYS 63 HA -0.01 0.31 1.15 -0.75 4.32 5.02 1xhhA20 LYS 63 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 1xhhA20 LYS 63 HB3 -0.08 0.04 0.01 -0.04 1.79 1.71 1xhhA20 LYS 63 HG2 0.06 -0.04 0.07 -0.04 1.46 1.51 1xhhA20 LYS 63 HG3 0.11 -0.03 0.14 -0.04 1.46 1.64 1xhhA20 LYS 63 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1xhhA20 LYS 63 HD3 -0.08 0.05 -0.00 -0.04 1.68 1.61 1xhhA20 LYS 63 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1xhhA20 LYS 63 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1xhhA20 ILE 64 H 0.18 0.72 0.37 -0.55 8.25 8.97 1xhhA20 ILE 64 HA 0.11 0.16 0.81 -0.75 4.18 4.51 1xhhA20 ILE 64 HB 0.04 -0.04 -0.28 -0.04 1.89 1.57 1xhhA20 ILE 64 HG12 -0.01 -0.00 -0.08 -0.04 1.49 1.36 1xhhA20 ILE 64 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.16 1xhhA20 ILE 64 HG23 -0.00 -0.00 -0.25 -0.04 0.93 0.63 1xhhA20 ILE 64 HD13 0.06 0.01 0.05 -0.04 0.88 0.95 1xhhA20 LEU 65 H -0.09 0.16 0.11 -0.55 8.37 8.01 1xhhA20 LEU 65 HA -0.49 0.27 0.90 -0.75 4.35 4.27 1xhhA20 LEU 65 HB2 -0.30 -0.02 0.08 -0.04 1.64 1.35 1xhhA20 LEU 65 HB3 -0.16 -0.05 0.03 -0.04 1.64 1.41 1xhhA20 LEU 65 HG -0.31 -0.02 -0.12 -0.04 1.64 1.15 1xhhA20 LEU 65 HD13 -0.23 0.01 -0.24 -0.04 0.93 0.43 1xhhA20 LEU 65 HD23 -1.44 0.01 -0.21 -0.04 0.89 -0.80 1xhhA20 ASN 66 H -0.16 0.69 0.22 -0.55 8.53 8.74 1xhhA20 ASN 66 HA -0.09 0.11 0.55 -0.75 4.76 4.58 1xhhA20 ASN 66 HB2 -0.08 0.09 -0.02 -0.04 2.88 2.83 1xhhA20 ASN 66 HB3 -0.09 -0.12 0.11 -0.04 2.79 2.65 1xhhA20 ASN 66 HD21 -0.06 0.01 -0.13 -0.04 7.03 6.82 1xhhA20 ASN 66 HD22 -0.05 0.07 -0.06 -0.04 7.74 7.66 1xhhA20 LYS 67 H -0.09 0.35 0.20 -0.55 8.42 8.32 1xhhA20 LYS 67 HA -0.06 0.05 0.36 -0.75 4.32 3.92 1xhhA20 LYS 67 HB2 -0.03 0.05 0.08 -0.04 1.87 1.92 1xhhA20 LYS 67 HB3 -0.02 0.03 0.08 -0.04 1.79 1.83 1xhhA20 LYS 67 HG2 -0.19 0.05 0.05 -0.04 1.46 1.33 1xhhA20 LYS 67 HG3 -0.11 -0.13 0.02 -0.04 1.46 1.20 1xhhA20 LYS 67 HD2 -0.09 0.03 -0.20 -0.04 1.69 1.38 1xhhA20 LYS 67 HD3 -0.15 0.01 -0.06 -0.04 1.68 1.44 1xhhA20 LYS 67 HE2 -0.32 0.02 -0.04 -0.04 2.99 2.61 1xhhA20 LYS 67 HE3 -0.15 -0.02 -0.06 -0.04 2.99 2.71 1xhhA20 LYS 68 H -0.08 -0.05 -0.72 -0.55 8.42 7.02 1xhhA20 LYS 68 HA -0.05 0.09 0.35 -0.75 4.32 3.94 1xhhA20 LYS 68 HB2 -0.06 -0.08 0.01 -0.04 1.87 1.71 1xhhA20 LYS 68 HB3 -0.04 0.06 -0.06 -0.04 1.79 1.71 1xhhA20 LYS 68 HG2 -0.07 -0.06 -0.02 -0.04 1.46 1.27 1xhhA20 LYS 68 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.37 1xhhA20 LYS 68 HD2 -0.04 0.04 0.02 -0.04 1.69 1.66 1xhhA20 LYS 68 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1xhhA20 LYS 68 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1xhhA20 LYS 68 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1xhhA20 THR 69 H -0.07 0.12 -0.21 -0.55 8.28 7.58 1xhhA20 THR 69 HA -0.05 0.23 0.75 -0.75 4.39 4.57 1xhhA20 THR 69 HB -0.06 0.03 0.11 -0.04 4.32 4.37 1xhhA20 THR 69 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 1xhhA20 CYS 70 H -0.07 0.12 -0.30 -0.55 8.50 7.70 1xhhA20 CYS 70 HA -0.09 -0.06 0.27 -0.75 4.58 3.95 1xhhA20 CYS 70 HB2 -0.07 0.14 -0.16 -0.04 2.97 2.85 1xhhA20 CYS 70 HB3 -0.07 -0.01 0.17 -0.04 2.97 3.02 1xhhA20 THR 71 H -0.15 0.28 0.06 -0.55 8.28 7.92 1xhhA20 THR 71 HA -0.23 0.18 0.69 -0.75 4.39 4.27 1xhhA20 THR 71 HB -0.30 -0.00 0.08 -0.04 4.32 4.05 1xhhA20 THR 71 HG23 -0.13 0.05 -0.53 -0.04 1.22 0.56 1xhhA20 TYR 72 H -0.26 0.19 0.14 -0.55 8.29 7.80 1xhhA20 TYR 72 HA -0.08 0.21 1.02 -0.75 4.56 4.96 1xhhA20 TYR 72 HB2 -0.20 -0.04 -0.01 -0.04 3.06 2.77 1xhhA20 TYR 72 HB3 -0.05 -0.01 -0.05 -0.04 2.98 2.82 1xhhA20 TYR 72 HD2 -0.02 0.08 -0.05 -0.04 7.15 7.11 1xhhA20 TYR 72 HE2 0.03 0.05 -0.21 -0.04 6.85 6.68 1xhhA20 THR 73 H 0.20 0.73 0.42 -0.55 8.28 9.08 1xhhA20 THR 73 HA 0.08 0.18 0.84 -0.75 4.39 4.74 1xhhA20 THR 73 HB 0.02 0.02 0.06 -0.04 4.32 4.37 1xhhA20 THR 73 HG23 -0.02 0.04 -0.33 -0.04 1.22 0.87 1xhhA20 VAL 74 H -0.00 0.19 0.15 -0.55 8.24 8.02 1xhhA20 VAL 74 HA -0.12 0.35 1.19 -0.75 4.13 4.79 1xhhA20 VAL 74 HB -0.18 -0.13 0.03 -0.04 2.12 1.80 1xhhA20 VAL 74 HG13 -0.76 0.02 -0.03 -0.04 0.97 0.17 1xhhA20 VAL 74 HG23 -0.19 0.03 -0.17 -0.04 0.95 0.57 1xhhA20 VAL 75 H -0.05 0.30 0.12 -0.55 8.24 8.07 1xhhA20 VAL 75 HA -0.02 0.34 0.92 -0.75 4.13 4.61 1xhhA20 VAL 75 HB -0.01 0.06 -0.00 -0.04 2.12 2.13 1xhhA20 VAL 75 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1xhhA20 VAL 75 HG23 -0.00 -0.04 -0.19 -0.04 0.95 0.68 1xhhA20 GLU 76 H -0.00 0.43 0.05 -0.55 8.60 8.53 1xhhA20 GLU 76 HA 0.02 0.10 0.91 -0.75 4.29 4.56 1xhhA20 GLU 76 HB2 0.01 0.15 -0.04 -0.04 2.09 2.17 1xhhA20 GLU 76 HB3 0.01 -0.08 0.05 -0.04 1.99 1.92 1xhhA20 GLU 76 HG2 0.02 -0.28 -0.04 -0.04 2.34 2.01 1xhhA20 GLU 76 HG3 0.03 0.02 0.06 -0.04 2.34 2.40 1xhhA20 LYS 77 H 0.02 0.20 0.06 -0.55 8.42 8.15 1xhhA20 LYS 77 HA 0.01 0.07 0.31 -0.75 4.32 3.96 1xhhA20 LYS 77 HB2 0.02 -0.04 0.04 -0.04 1.87 1.85 1xhhA20 LYS 77 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 1xhhA20 LYS 77 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.34 1xhhA20 LYS 77 HG3 0.03 0.11 -0.01 -0.04 1.46 1.54 1xhhA20 LYS 77 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1xhhA20 LYS 77 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1xhhA20 LYS 77 HE2 0.02 0.08 -0.01 -0.04 2.99 3.04 1xhhA20 LYS 77 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1xhhA20 LYS 78 H 0.01 -0.08 -0.58 -0.55 8.42 7.21 1xhhA20 LYS 78 HA 0.00 0.26 0.83 -0.75 4.32 4.65 1xhhA20 LYS 78 HB2 0.01 -0.06 -0.04 -0.04 1.87 1.74 1xhhA20 LYS 78 HB3 0.01 0.03 0.11 -0.04 1.79 1.89 1xhhA20 LYS 78 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 1xhhA20 LYS 78 HG3 0.01 -0.06 -0.44 -0.04 1.46 0.92 1xhhA20 LYS 78 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.54 1xhhA20 LYS 78 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1xhhA20 LYS 78 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1xhhA20 LYS 78 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1xhhA20 ASP 79 H 0.00 0.23 -0.35 -0.55 8.40 7.74 1xhhA20 ASP 79 HA -0.00 0.17 0.65 -0.75 4.63 4.70 1xhhA20 ASP 79 HB2 0.00 0.01 -0.29 -0.04 2.71 2.40 1xhhA20 ASP 79 HB3 0.00 -0.01 0.16 -0.04 2.70 2.82 1xhhA20 PRO 80 HA -0.01 -0.02 0.41 -0.51 4.44 4.31 1xhhA20 PRO 80 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 1xhhA20 PRO 80 HB3 -0.02 0.23 0.08 -0.04 2.02 2.27 1xhhA20 PRO 80 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 1xhhA20 PRO 80 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 1xhhA20 PRO 80 HD2 -0.01 0.11 0.01 -0.04 3.68 3.75 1xhhA20 PRO 80 HD3 -0.01 0.10 -0.26 -0.04 3.65 3.44 1xhhA20 GLY 81 H -0.01 0.05 -0.52 -0.55 8.43 7.41 1xhhA20 GLY 81 HA2 -0.01 0.16 0.62 -0.51 4.01 4.26 1xhhA20 GLY 81 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.74 1xhhA20 LYS 82 H -0.01 0.39 -0.39 -0.55 8.42 7.86 1xhhA20 LYS 82 HA -0.00 0.10 0.82 -0.75 4.32 4.49 1xhhA20 LYS 82 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 1xhhA20 LYS 82 HB3 0.00 0.08 0.01 -0.04 1.79 1.84 1xhhA20 LYS 82 HG2 -0.00 0.10 -0.53 -0.04 1.46 0.99 1xhhA20 LYS 82 HG3 0.00 -0.05 -0.09 -0.04 1.46 1.28 1xhhA20 LYS 82 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 1xhhA20 LYS 82 HD3 0.00 0.02 0.12 -0.04 1.68 1.79 1xhhA20 LYS 82 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1xhhA20 LYS 82 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1xhhA20 THR 83 H 0.00 0.07 0.14 -0.55 8.28 7.94 1xhhA20 THR 83 HA -0.01 0.19 0.67 -0.75 4.39 4.49 1xhhA20 THR 83 HB 0.01 0.01 0.15 -0.04 4.32 4.44 1xhhA20 THR 83 HG23 0.01 -0.03 0.01 -0.04 1.22 1.17 1xhhA20 CYS 84 H -0.03 0.84 0.27 -0.55 8.50 9.03 1xhhA20 CYS 84 HA 0.01 0.12 0.58 -0.75 4.58 4.54 1xhhA20 CYS 84 HB2 -0.03 0.02 -0.29 -0.04 2.97 2.63 1xhhA20 CYS 84 HB3 -0.10 0.09 -0.03 -0.04 2.97 2.89 1xhhA20 ASP 85 H 0.08 0.04 0.12 -0.55 8.40 8.10 1xhhA20 ASP 85 HA 0.05 0.09 0.51 -0.75 4.63 4.53 1xhhA20 ASP 85 HB2 0.09 -0.02 0.14 -0.04 2.71 2.88 1xhhA20 ASP 85 HB3 0.21 -0.04 0.09 -0.04 2.70 2.92 1xhhA20 VAL 86 H 0.05 0.19 0.22 -0.55 8.24 8.15 1xhhA20 VAL 86 HA 0.09 0.15 0.82 -0.75 4.13 4.43 1xhhA20 VAL 86 HB 0.06 0.03 -0.03 -0.04 2.12 2.13 1xhhA20 VAL 86 HG13 0.15 -0.03 0.06 -0.04 0.97 1.11 1xhhA20 VAL 86 HG23 0.04 0.06 -0.23 -0.04 0.95 0.77 1xhhA20 THR 87 H -0.00 0.06 0.20 -0.55 8.28 7.99 1xhhA20 THR 87 HA -0.07 0.17 0.78 -0.75 4.39 4.52 1xhhA20 THR 87 HB -0.04 0.18 0.09 -0.04 4.32 4.52 1xhhA20 THR 87 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 1xhhA20 GLY 88 H -0.17 0.15 0.32 -0.55 8.43 8.17 1xhhA20 GLY 88 HA2 -1.23 0.07 0.34 -0.51 4.01 2.68 1xhhA20 GLY 88 HA3 -0.50 0.11 0.49 -0.51 4.01 3.60 1xhhA20 TRP 89 H -0.44 0.26 0.21 -0.55 7.97 7.46 1xhhA20 TRP 89 HA 0.00 0.18 0.77 -0.75 4.62 4.82 1xhhA20 TRP 89 HB2 0.03 0.01 -0.10 -0.04 3.23 3.13 1xhhA20 TRP 89 HB3 0.04 0.00 -0.11 -0.04 3.23 3.12 1xhhA20 TRP 89 HD1 0.01 0.07 -0.13 -0.04 7.22 7.14 1xhhA20 TRP 89 HE1 0.03 0.03 -0.07 -0.04 10.20 10.15 1xhhA20 TRP 89 HE3 0.03 -0.00 -0.03 -0.04 7.59 7.54 1xhhA20 TRP 89 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 1xhhA20 TRP 89 HZ3 0.02 0.02 -0.00 -0.04 7.13 7.13 1xhhA20 TRP 89 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 1xhhA20 VAL 90 H 0.21 0.28 0.22 -0.55 8.24 8.40 1xhhA20 VAL 90 HA 0.11 0.14 0.77 -0.75 4.13 4.40 1xhhA20 VAL 90 HB 0.06 0.05 0.04 -0.04 2.12 2.23 1xhhA20 VAL 90 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 1xhhA20 VAL 90 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.71 1xhhA20 LEU 91 H 0.08 0.19 0.07 -0.55 8.37 8.16 1xhhA20 LEU 91 HA 0.08 0.09 0.26 -0.75 4.35 4.03 1xhhA20 LEU 91 HB2 0.05 0.00 0.09 -0.04 1.64 1.75 1xhhA20 LEU 91 HB3 0.05 0.09 0.07 -0.04 1.64 1.80 1xhhA20 LEU 91 HG 0.08 -0.09 0.05 -0.04 1.64 1.64 1xhhA20 LEU 91 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 1xhhA20 LEU 91 HD23 0.06 0.01 0.00 -0.04 0.89 0.92