============================================================================= 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 -0.143 1.784 -6.891 -99.200 -91.000 PHE 4 1.000 4.786 4.347 -13.390 -99.200 -91.000 HIS 23 0.900 7.472 1.724 4.122 -99.200 -91.000 TRP 29 1.040 8.335 -4.816 0.185 -99.200 -91.000 TRP6 29 1.020 9.918 -3.033 0.429 -99.200 -91.000 TYR 56 0.840 -13.085 5.860 -0.799 -99.200 -91.000 TYR 72 0.840 -7.142 -3.018 -0.776 -99.200 -91.000 TRP 89 1.040 -12.931 -4.435 3.059 -99.200 -91.000 TRP6 89 1.020 -14.392 -5.165 4.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhhA1 GLN 1 HA 0.08 -0.13 0.25 -0.75 4.36 3.81 1xhhA1 GLN 1 HB2 0.04 -0.03 0.07 -0.04 2.15 2.20 1xhhA1 GLN 1 HB3 0.05 -0.01 0.10 -0.04 2.02 2.13 1xhhA1 GLN 1 HG2 0.03 -0.02 -0.04 -0.04 2.40 2.33 1xhhA1 GLN 1 HG3 0.05 -0.01 -0.16 -0.04 2.39 2.22 1xhhA1 GLN 1 HE21 0.04 0.02 0.00 -0.04 6.97 6.99 1xhhA1 GLN 1 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1xhhA1 CYS 2 H 0.13 0.01 0.12 -0.55 8.50 8.22 1xhhA1 CYS 2 HA 0.20 -0.08 0.52 -0.75 4.58 4.47 1xhhA1 CYS 2 HB2 0.04 -0.11 -0.12 -0.04 2.97 2.74 1xhhA1 CYS 2 HB3 0.05 0.22 -0.09 -0.04 2.97 3.10 1xhhA1 TYR 3 H -0.19 0.47 0.38 -0.55 8.29 8.40 1xhhA1 TYR 3 HA 0.19 0.20 0.71 -0.75 4.56 4.90 1xhhA1 TYR 3 HB2 -0.00 -0.05 0.10 -0.04 3.06 3.07 1xhhA1 TYR 3 HB3 0.05 0.10 -0.14 -0.04 2.98 2.95 1xhhA1 TYR 3 HD2 0.02 -0.07 -0.13 -0.04 7.15 6.94 1xhhA1 TYR 3 HE2 0.05 -0.07 -0.06 -0.04 6.85 6.73 1xhhA1 PHE 4 H 0.08 0.24 0.18 -0.55 8.34 8.29 1xhhA1 PHE 4 HA -0.12 0.21 1.08 -0.75 4.62 5.04 1xhhA1 PHE 4 HB2 -0.04 -0.02 -0.09 -0.04 3.15 2.96 1xhhA1 PHE 4 HB3 -0.06 -0.01 -0.17 -0.04 3.06 2.78 1xhhA1 PHE 4 HD2 0.01 -0.04 -0.09 -0.04 7.28 7.12 1xhhA1 PHE 4 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 1xhhA1 PHE 4 HZ 0.02 0.00 0.02 -0.04 7.32 7.32 1xhhA1 ILE 5 H 0.02 0.40 0.32 -0.55 8.25 8.45 1xhhA1 ILE 5 HA -0.18 0.22 0.99 -0.75 4.18 4.46 1xhhA1 ILE 5 HB 0.04 -0.03 0.17 -0.04 1.89 2.03 1xhhA1 ILE 5 HG12 0.03 0.07 -0.06 -0.04 1.49 1.48 1xhhA1 ILE 5 HG13 0.20 -0.07 -0.10 -0.04 1.21 1.19 1xhhA1 ILE 5 HG23 -0.01 0.03 0.04 -0.04 0.93 0.96 1xhhA1 ILE 5 HD13 0.12 -0.01 0.04 -0.04 0.88 0.98 1xhhA1 PRO 6 HA 0.06 -0.01 0.51 -0.51 4.44 4.50 1xhhA1 PRO 6 HB2 0.02 0.08 -0.06 -0.04 2.28 2.27 1xhhA1 PRO 6 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 1xhhA1 PRO 6 HG2 -0.02 0.02 0.10 -0.04 2.03 2.10 1xhhA1 PRO 6 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 1xhhA1 PRO 6 HD2 -0.08 0.06 0.27 -0.04 3.68 3.90 1xhhA1 PRO 6 HD3 -0.17 0.23 0.26 -0.04 3.65 3.92 1xhhA1 ASN 7 H 0.04 0.18 0.14 -0.55 8.53 8.34 1xhhA1 ASN 7 HA 0.03 -0.04 0.40 -0.75 4.76 4.39 1xhhA1 ASN 7 HB2 0.03 0.02 -0.06 -0.04 2.88 2.83 1xhhA1 ASN 7 HB3 0.02 0.09 0.05 -0.04 2.79 2.91 1xhhA1 ASN 7 HD21 0.04 0.28 0.06 -0.04 7.03 7.37 1xhhA1 ASN 7 HD22 0.03 0.05 -0.05 -0.04 7.74 7.73 1xhhA1 GLN 8 H 0.02 0.14 0.28 -0.55 8.47 8.37 1xhhA1 GLN 8 HA 0.01 0.12 0.45 -0.75 4.36 4.19 1xhhA1 GLN 8 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 1xhhA1 GLN 8 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1xhhA1 GLN 8 HG2 0.00 -0.03 -0.32 -0.04 2.40 2.01 1xhhA1 GLN 8 HG3 0.00 0.00 -0.07 -0.04 2.39 2.29 1xhhA1 GLN 8 HE21 0.02 0.31 0.23 -0.04 6.97 7.49 1xhhA1 GLN 8 HE22 0.01 -0.05 0.07 -0.04 7.69 7.68 1xhhA1 SER 9 H 0.01 -0.04 -0.21 -0.55 8.46 7.68 1xhhA1 SER 9 HA 0.01 0.01 0.37 -0.75 4.49 4.13 1xhhA1 SER 9 HB2 0.02 0.11 -0.06 -0.04 3.95 3.98 1xhhA1 SER 9 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 1xhhA1 LEU 10 H 0.01 0.11 0.15 -0.55 8.37 8.09 1xhhA1 LEU 10 HA 0.01 0.19 0.47 -0.75 4.35 4.27 1xhhA1 LEU 10 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1xhhA1 LEU 10 HB3 0.01 -0.00 0.13 -0.04 1.64 1.73 1xhhA1 LEU 10 HG 0.01 0.11 0.05 -0.04 1.64 1.76 1xhhA1 LEU 10 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 1xhhA1 LEU 10 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1xhhA1 LYS 11 H 0.01 -0.05 -0.54 -0.55 8.42 7.29 1xhhA1 LYS 11 HA 0.01 0.24 0.73 -0.75 4.32 4.54 1xhhA1 LYS 11 HB2 0.01 -0.08 0.02 -0.04 1.87 1.79 1xhhA1 LYS 11 HB3 0.02 0.02 -0.12 -0.04 1.79 1.67 1xhhA1 LYS 11 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 1xhhA1 LYS 11 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 1xhhA1 LYS 11 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.58 1xhhA1 LYS 11 HD3 0.01 0.08 -0.03 -0.04 1.68 1.70 1xhhA1 LYS 11 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1xhhA1 LYS 11 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1xhhA1 PRO 12 HA 0.02 0.12 0.29 -0.51 4.44 4.36 1xhhA1 PRO 12 HB2 0.01 -0.00 0.24 -0.04 2.28 2.49 1xhhA1 PRO 12 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1xhhA1 PRO 12 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 1xhhA1 PRO 12 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1xhhA1 PRO 12 HD2 0.01 0.04 0.15 -0.04 3.68 3.84 1xhhA1 PRO 12 HD3 0.01 0.44 0.20 -0.04 3.65 4.26 1xhhA1 ASN 13 H 0.03 1.03 0.09 -0.55 8.53 9.14 1xhhA1 ASN 13 HA 0.04 0.07 0.42 -0.75 4.76 4.53 1xhhA1 ASN 13 HB2 0.02 0.16 -0.33 -0.04 2.88 2.68 1xhhA1 ASN 13 HB3 0.03 -0.06 -0.06 -0.04 2.79 2.66 1xhhA1 ASN 13 HD21 0.02 0.02 0.02 -0.04 7.03 7.06 1xhhA1 ASN 13 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 1xhhA1 GLU 14 H 0.05 0.29 0.24 -0.55 8.60 8.63 1xhhA1 GLU 14 HA 0.07 0.01 0.76 -0.75 4.29 4.38 1xhhA1 GLU 14 HB2 0.03 0.01 -0.03 -0.04 2.09 2.06 1xhhA1 GLU 14 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 1xhhA1 GLU 14 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1xhhA1 GLU 14 HG3 0.03 0.02 -0.52 -0.04 2.34 1.82 1xhhA1 CYS 15 H 0.07 0.39 0.09 -0.55 8.50 8.49 1xhhA1 CYS 15 HA 0.08 0.06 0.65 -0.75 4.58 4.61 1xhhA1 CYS 15 HB2 0.35 0.13 -0.07 -0.04 2.97 3.35 1xhhA1 CYS 15 HB3 0.28 -0.05 -0.06 -0.04 2.97 3.10 1xhhA1 GLN 16 H 0.03 0.19 0.12 -0.55 8.47 8.25 1xhhA1 GLN 16 HA -0.12 0.12 0.57 -0.75 4.36 4.18 1xhhA1 GLN 16 HB2 -0.05 0.00 -0.12 -0.04 2.15 1.94 1xhhA1 GLN 16 HB3 -0.01 -0.11 -0.03 -0.04 2.02 1.83 1xhhA1 GLN 16 HG2 -0.01 -0.06 -0.34 -0.04 2.40 1.95 1xhhA1 GLN 16 HG3 -0.05 0.31 -0.00 -0.04 2.39 2.61 1xhhA1 GLN 16 HE21 -0.03 0.21 -0.04 -0.04 6.97 7.07 1xhhA1 GLN 16 HE22 -0.02 -0.06 -0.04 -0.04 7.69 7.53 1xhhA1 ASP 17 H -0.02 0.41 -0.01 -0.55 8.40 8.22 1xhhA1 ASP 17 HA 0.03 0.12 0.59 -0.75 4.63 4.62 1xhhA1 ASP 17 HB2 0.09 -0.08 -0.10 -0.04 2.71 2.58 1xhhA1 ASP 17 HB3 0.11 -0.01 0.03 -0.04 2.70 2.78 1xhhA1 LEU 18 H 0.03 0.14 0.12 -0.55 8.37 8.12 1xhhA1 LEU 18 HA 0.01 0.07 0.33 -0.75 4.35 4.01 1xhhA1 LEU 18 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 1xhhA1 LEU 18 HB3 0.02 -0.05 0.16 -0.04 1.64 1.73 1xhhA1 LEU 18 HG 0.08 -0.09 -0.26 -0.04 1.64 1.32 1xhhA1 LEU 18 HD13 0.05 0.00 -0.04 -0.04 0.93 0.91 1xhhA1 LEU 18 HD23 -0.00 0.02 0.06 -0.04 0.89 0.93 1xhhA1 LYS 19 H 0.01 -0.00 0.16 -0.55 8.42 8.04 1xhhA1 LYS 19 HA -0.00 0.27 0.84 -0.75 4.32 4.68 1xhhA1 LYS 19 HB2 0.00 -0.10 -0.07 -0.04 1.87 1.66 1xhhA1 LYS 19 HB3 0.00 -0.01 -0.12 -0.04 1.79 1.62 1xhhA1 LYS 19 HG2 0.00 0.07 0.05 -0.04 1.46 1.54 1xhhA1 LYS 19 HG3 -0.00 0.01 0.16 -0.04 1.46 1.59 1xhhA1 LYS 19 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1xhhA1 LYS 19 HD3 0.00 0.01 0.08 -0.04 1.68 1.73 1xhhA1 LYS 19 HE2 0.00 0.05 0.08 -0.04 2.99 3.08 1xhhA1 LYS 19 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 1xhhA1 GLY 20 H 0.01 -0.12 0.11 -0.55 8.43 7.89 1xhhA1 GLY 20 HA2 0.01 0.27 0.80 -0.51 4.01 4.58 1xhhA1 GLY 20 HA3 0.02 -0.09 0.23 -0.51 4.01 3.66 1xhhA1 VAL 21 H 0.02 0.06 0.07 -0.55 8.24 7.84 1xhhA1 VAL 21 HA 0.02 0.05 0.48 -0.75 4.13 3.93 1xhhA1 VAL 21 HB 0.01 -0.12 0.15 -0.04 2.12 2.12 1xhhA1 VAL 21 HG13 0.05 0.02 -0.09 -0.04 0.97 0.91 1xhhA1 VAL 21 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.96 1xhhA1 SER 22 H -0.88 0.08 0.05 -0.55 8.46 7.17 1xhhA1 SER 22 HA -0.27 0.01 0.47 -0.75 4.49 3.95 1xhhA1 SER 22 HB2 -0.09 0.06 0.22 -0.04 3.95 4.10 1xhhA1 SER 22 HB3 -0.10 0.05 -0.45 -0.04 3.93 3.38 1xhhA1 HIS 23 H -0.39 0.64 0.33 -0.55 8.41 8.44 1xhhA1 HIS 23 HA -0.00 0.16 0.73 -0.75 4.63 4.76 1xhhA1 HIS 23 HB2 -0.05 0.11 -0.00 -0.04 3.26 3.28 1xhhA1 HIS 23 HB3 -0.05 0.03 0.08 -0.04 3.20 3.22 1xhhA1 HIS 23 HD2 0.15 0.05 -0.00 -0.04 6.97 7.12 1xhhA1 HIS 23 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 1xhhA1 PRO 24 HA 0.06 0.03 0.50 -0.51 4.44 4.52 1xhhA1 PRO 24 HB2 0.04 0.16 -0.01 -0.04 2.28 2.43 1xhhA1 PRO 24 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 1xhhA1 PRO 24 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1xhhA1 PRO 24 HG3 0.03 0.03 0.10 -0.04 2.03 2.14 1xhhA1 PRO 24 HD2 0.08 0.09 0.22 -0.04 3.68 4.04 1xhhA1 PRO 24 HD3 0.05 0.15 0.19 -0.04 3.65 4.00 1xhhA1 LEU 25 H 0.08 0.48 0.02 -0.55 8.37 8.40 1xhhA1 LEU 25 HA 0.19 0.04 0.29 -0.75 4.35 4.12 1xhhA1 LEU 25 HB2 0.08 -0.01 -0.32 -0.04 1.64 1.35 1xhhA1 LEU 25 HB3 0.07 0.05 -0.13 -0.04 1.64 1.59 1xhhA1 LEU 25 HG 0.09 0.04 -0.27 -0.04 1.64 1.46 1xhhA1 LEU 25 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1xhhA1 LEU 25 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1xhhA1 ASN 26 H 0.22 0.06 0.07 -0.55 8.53 8.34 1xhhA1 ASN 26 HA 0.09 0.13 0.59 -0.75 4.76 4.81 1xhhA1 ASN 26 HB2 0.20 -0.09 0.00 -0.04 2.88 2.94 1xhhA1 ASN 26 HB3 0.08 -0.03 -0.02 -0.04 2.79 2.77 1xhhA1 ASN 26 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.91 1xhhA1 ASN 26 HD22 0.00 -0.05 -0.10 -0.04 7.74 7.55 1xhhA1 SER 27 H 0.44 0.22 0.20 -0.55 8.46 8.77 1xhhA1 SER 27 HA 0.07 0.10 0.40 -0.75 4.49 4.30 1xhhA1 SER 27 HB2 0.09 -0.15 0.22 -0.04 3.95 4.06 1xhhA1 SER 27 HB3 0.09 0.24 0.15 -0.04 3.93 4.37 1xhhA1 VAL 28 H 0.01 0.20 0.18 -0.55 8.24 8.09 1xhhA1 VAL 28 HA -0.65 0.08 1.07 -0.75 4.13 3.88 1xhhA1 VAL 28 HB -0.22 0.09 0.05 -0.04 2.12 1.99 1xhhA1 VAL 28 HG13 -0.21 -0.08 0.01 -0.04 0.97 0.66 1xhhA1 VAL 28 HG23 -0.05 0.01 0.15 -0.04 0.95 1.01 1xhhA1 TRP 29 H -1.21 0.38 0.35 -0.55 7.97 6.94 1xhhA1 TRP 29 HA -0.02 0.18 0.94 -0.75 4.62 4.96 1xhhA1 TRP 29 HB2 -0.04 -0.04 -0.01 -0.04 3.23 3.10 1xhhA1 TRP 29 HB3 -0.04 0.03 -0.09 -0.04 3.23 3.09 1xhhA1 TRP 29 HD1 -0.04 -0.10 -0.15 -0.04 7.22 6.88 1xhhA1 TRP 29 HE1 -0.05 -0.06 -0.04 -0.04 10.20 10.01 1xhhA1 TRP 29 HE3 -0.03 -0.08 -0.36 -0.04 7.59 7.07 1xhhA1 TRP 29 HZ2 -0.04 -0.03 -0.10 -0.04 7.44 7.23 1xhhA1 TRP 29 HZ3 -0.02 -0.26 0.09 -0.04 7.13 6.90 1xhhA1 TRP 29 HH2 0.02 0.03 -0.05 -0.04 7.19 7.14 1xhhA1 LYS 30 H 0.15 0.21 0.09 -0.55 8.42 8.32 1xhhA1 LYS 30 HA 0.06 -0.02 0.94 -0.75 4.32 4.54 1xhhA1 LYS 30 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 1xhhA1 LYS 30 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 1xhhA1 LYS 30 HG2 -0.11 0.15 -0.27 -0.04 1.46 1.18 1xhhA1 LYS 30 HG3 -0.05 -0.08 -0.55 -0.04 1.46 0.73 1xhhA1 LYS 30 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.57 1xhhA1 LYS 30 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.50 1xhhA1 LYS 30 HE2 -0.12 -0.01 -0.14 -0.04 2.99 2.67 1xhhA1 LYS 30 HE3 -0.07 0.01 -0.13 -0.04 2.99 2.76 1xhhA1 THR 31 H 0.10 0.25 0.23 -0.55 8.28 8.32 1xhhA1 THR 31 HA 0.05 0.06 0.41 -0.75 4.39 4.15 1xhhA1 THR 31 HB 0.02 -0.00 0.19 -0.04 4.32 4.49 1xhhA1 THR 31 HG23 0.06 0.05 0.11 -0.04 1.22 1.40 1xhhA1 LYS 32 H 0.02 0.11 0.19 -0.55 8.42 8.18 1xhhA1 LYS 32 HA 0.01 0.18 0.54 -0.75 4.32 4.30 1xhhA1 LYS 32 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 1xhhA1 LYS 32 HB3 0.01 -0.03 0.09 -0.04 1.79 1.81 1xhhA1 LYS 32 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 1xhhA1 LYS 32 HG3 0.01 0.03 0.12 -0.04 1.46 1.57 1xhhA1 LYS 32 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1xhhA1 LYS 32 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 1xhhA1 LYS 32 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1xhhA1 LYS 32 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1xhhA1 ASP 33 H 0.01 -0.06 -0.19 -0.55 8.40 7.61 1xhhA1 ASP 33 HA 0.02 0.12 0.29 -0.75 4.63 4.31 1xhhA1 ASP 33 HB2 0.01 0.20 -0.21 -0.04 2.71 2.66 1xhhA1 ASP 33 HB3 0.01 -0.04 0.02 -0.04 2.70 2.64 1xhhA1 CYS 34 H 0.02 0.12 -0.04 -0.55 8.50 8.04 1xhhA1 CYS 34 HA 0.01 0.20 0.70 -0.75 4.58 4.74 1xhhA1 CYS 34 HB2 0.00 -0.12 0.07 -0.04 2.97 2.89 1xhhA1 CYS 34 HB3 -0.01 -0.02 0.01 -0.04 2.97 2.91 1xhhA1 GLU 35 H 0.03 0.10 0.24 -0.55 8.60 8.42 1xhhA1 GLU 35 HA 0.03 0.14 0.73 -0.75 4.29 4.43 1xhhA1 GLU 35 HB2 -0.02 0.08 -0.12 -0.04 2.09 2.00 1xhhA1 GLU 35 HB3 0.04 -0.09 -0.02 -0.04 1.99 1.88 1xhhA1 GLU 35 HG2 0.09 -0.03 -0.13 -0.04 2.34 2.23 1xhhA1 GLU 35 HG3 0.04 0.21 0.32 -0.04 2.34 2.88 1xhhA1 GLU 36 H 0.03 0.54 0.31 -0.55 8.60 8.93 1xhhA1 GLU 36 HA 0.02 0.06 0.97 -0.75 4.29 4.59 1xhhA1 GLU 36 HB2 -0.02 -0.08 0.08 -0.04 2.09 2.03 1xhhA1 GLU 36 HB3 -0.05 0.08 0.03 -0.04 1.99 2.00 1xhhA1 GLU 36 HG2 0.01 0.11 -0.04 -0.04 2.34 2.38 1xhhA1 GLU 36 HG3 0.01 -0.15 -0.56 -0.04 2.34 1.61 1xhhA1 CYS 37 H -0.16 0.51 0.37 -0.55 8.50 8.67 1xhhA1 CYS 37 HA -0.18 0.21 1.04 -0.75 4.58 4.90 1xhhA1 CYS 37 HB2 0.39 -0.08 -0.01 -0.04 2.97 3.23 1xhhA1 CYS 37 HB3 -0.00 0.02 -0.02 -0.04 2.97 2.92 1xhhA1 THR 38 H -0.30 0.62 0.39 -0.55 8.28 8.44 1xhhA1 THR 38 HA -0.75 0.08 1.04 -0.75 4.39 4.00 1xhhA1 THR 38 HB -0.24 -0.02 0.04 -0.04 4.32 4.06 1xhhA1 THR 38 HG23 -0.25 0.01 -0.17 -0.04 1.22 0.77 1xhhA1 CYS 39 H -0.41 0.20 0.09 -0.55 8.50 7.83 1xhhA1 CYS 39 HA -0.10 0.16 1.00 -0.75 4.58 4.89 1xhhA1 CYS 39 HB2 -0.12 0.05 0.17 -0.04 2.97 3.03 1xhhA1 CYS 39 HB3 0.01 0.05 0.04 -0.04 2.97 3.03 1xhhA1 GLY 40 H -0.06 0.33 0.34 -0.55 8.43 8.49 1xhhA1 GLY 40 HA2 -0.05 0.04 0.61 -0.51 4.01 4.09 1xhhA1 GLY 40 HA3 -0.04 -0.05 0.41 -0.51 4.01 3.83 1xhhA1 GLN 41 H -0.02 0.16 0.21 -0.55 8.47 8.27 1xhhA1 GLN 41 HA 0.01 0.11 0.32 -0.75 4.36 4.04 1xhhA1 GLN 41 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.14 1xhhA1 GLN 41 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 1xhhA1 GLN 41 HG2 0.01 0.06 0.06 -0.04 2.40 2.48 1xhhA1 GLN 41 HG3 -0.01 -0.03 0.14 -0.04 2.39 2.45 1xhhA1 GLN 41 HE21 0.01 0.03 0.03 -0.04 6.97 6.99 1xhhA1 GLN 41 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1xhhA1 ASP 42 H -0.00 -0.24 -0.99 -0.55 8.40 6.62 1xhhA1 ASP 42 HA 0.01 0.24 0.89 -0.75 4.63 5.03 1xhhA1 ASP 42 HB2 0.00 -0.02 -0.10 -0.04 2.71 2.55 1xhhA1 ASP 42 HB3 0.01 -0.05 -0.05 -0.04 2.70 2.56 1xhhA1 ALA 43 H 0.01 -0.01 0.07 -0.55 8.40 7.92 1xhhA1 ALA 43 HA 0.05 -0.15 0.66 -0.75 4.34 4.15 1xhhA1 ALA 43 HB3 0.12 0.03 -0.15 -0.04 1.41 1.37 1xhhA1 ILE 44 H 0.07 0.45 0.15 -0.55 8.25 8.37 1xhhA1 ILE 44 HA -0.04 0.05 1.13 -0.75 4.18 4.57 1xhhA1 ILE 44 HB 0.02 0.00 0.21 -0.04 1.89 2.08 1xhhA1 ILE 44 HG12 0.01 0.07 -0.11 -0.04 1.49 1.42 1xhhA1 ILE 44 HG13 0.03 -0.04 -0.17 -0.04 1.21 0.99 1xhhA1 ILE 44 HG23 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1xhhA1 ILE 44 HD13 0.06 -0.01 0.00 -0.04 0.88 0.89 1xhhA1 SER 45 H -0.10 0.28 0.25 -0.55 8.46 8.35 1xhhA1 SER 45 HA -0.06 0.25 1.15 -0.75 4.49 5.08 1xhhA1 SER 45 HB2 -0.05 0.03 -0.01 -0.04 3.95 3.88 1xhhA1 SER 45 HB3 -0.10 -0.08 0.13 -0.04 3.93 3.84 1xhhA1 CYS 46 H -0.44 0.59 0.41 -0.55 8.50 8.52 1xhhA1 CYS 46 HA -0.17 0.22 1.12 -0.75 4.58 5.00 1xhhA1 CYS 46 HB2 -0.42 -0.03 0.11 -0.04 2.97 2.59 1xhhA1 CYS 46 HB3 -0.09 0.03 0.10 -0.04 2.97 2.97 1xhhA1 CYS 47 H -0.07 0.65 0.43 -0.55 8.50 8.96 1xhhA1 CYS 47 HA 0.06 0.13 1.01 -0.75 4.58 5.03 1xhhA1 CYS 47 HB2 0.01 -0.04 -0.04 -0.04 2.97 2.86 1xhhA1 CYS 47 HB3 0.04 0.02 0.10 -0.04 2.97 3.09 1xhhA1 ASN 48 H 0.13 0.24 0.19 -0.55 8.53 8.55 1xhhA1 ASN 48 HA 0.07 0.04 0.90 -0.75 4.76 5.02 1xhhA1 ASN 48 HB2 0.16 0.06 0.03 -0.04 2.88 3.08 1xhhA1 ASN 48 HB3 0.15 -0.02 -0.12 -0.04 2.79 2.76 1xhhA1 ASN 48 HD21 0.28 -0.16 0.05 -0.04 7.03 7.16 1xhhA1 ASN 48 HD22 0.21 0.06 0.06 -0.04 7.74 8.03 1xhhA1 THR 49 H 0.07 0.15 0.14 -0.55 8.28 8.09 1xhhA1 THR 49 HA 0.09 0.21 0.86 -0.75 4.39 4.79 1xhhA1 THR 49 HB 0.05 -0.01 -0.13 -0.04 4.32 4.19 1xhhA1 THR 49 HG23 0.05 0.01 -0.03 -0.04 1.22 1.20 1xhhA1 ALA 50 H 0.10 -0.06 0.12 -0.55 8.40 8.02 1xhhA1 ALA 50 HA 0.09 0.02 0.34 -0.75 4.34 4.03 1xhhA1 ALA 50 HB3 0.14 -0.01 0.04 -0.04 1.41 1.54 1xhhA1 ALA 51 H 0.12 -0.02 0.06 -0.55 8.40 8.02 1xhhA1 ALA 51 HA 0.08 0.22 0.33 -0.75 4.34 4.21 1xhhA1 ALA 51 HB3 0.12 -0.04 -0.23 -0.04 1.41 1.22 1xhhA1 ILE 52 H 0.00 0.51 0.30 -0.55 8.25 8.51 1xhhA1 ILE 52 HA -0.72 0.20 0.86 -0.75 4.18 3.77 1xhhA1 ILE 52 HB -0.07 -0.08 0.04 -0.04 1.89 1.74 1xhhA1 ILE 52 HG12 0.01 0.05 0.04 -0.04 1.49 1.55 1xhhA1 ILE 52 HG13 0.01 -0.04 -0.01 -0.04 1.21 1.12 1xhhA1 ILE 52 HG23 -0.11 0.01 -0.01 -0.04 0.93 0.77 1xhhA1 ILE 52 HD13 0.08 0.07 -0.30 -0.04 0.88 0.68 1xhhA1 PRO 53 HA -0.13 0.17 0.60 -0.51 4.44 4.57 1xhhA1 PRO 53 HB2 -0.08 -0.00 0.05 -0.04 2.28 2.21 1xhhA1 PRO 53 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 1xhhA1 PRO 53 HG2 -0.11 0.00 0.06 -0.04 2.03 1.94 1xhhA1 PRO 53 HG3 0.01 0.05 -0.01 -0.04 2.03 2.03 1xhhA1 PRO 53 HD2 -0.64 0.10 0.18 -0.04 3.68 3.27 1xhhA1 PRO 53 HD3 -1.66 0.20 0.14 -0.04 3.65 2.28 1xhhA1 THR 54 H -0.19 0.19 0.12 -0.55 8.28 7.85 1xhhA1 THR 54 HA -0.03 0.25 0.83 -0.75 4.39 4.68 1xhhA1 THR 54 HB -0.05 -0.07 0.11 -0.04 4.32 4.27 1xhhA1 THR 54 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.11 1xhhA1 GLY 55 H -0.06 0.20 0.06 -0.55 8.43 8.08 1xhhA1 GLY 55 HA2 -0.06 0.04 0.25 -0.51 4.01 3.72 1xhhA1 GLY 55 HA3 -0.09 0.04 0.28 -0.51 4.01 3.73 1xhhA1 TYR 56 H 0.03 -0.06 -1.33 -0.55 8.29 6.37 1xhhA1 TYR 56 HA -0.08 0.11 0.44 -0.75 4.56 4.28 1xhhA1 TYR 56 HB2 -0.09 0.02 -0.05 -0.04 3.06 2.90 1xhhA1 TYR 56 HB3 -0.08 0.04 -0.12 -0.04 2.98 2.78 1xhhA1 TYR 56 HD2 -0.04 0.07 -0.10 -0.04 7.15 7.04 1xhhA1 TYR 56 HE2 -0.02 -0.06 -0.07 -0.04 6.85 6.66 1xhhA1 ASP 57 H -0.04 0.22 0.05 -0.55 8.40 8.08 1xhhA1 ASP 57 HA -0.26 0.01 0.30 -0.75 4.63 3.92 1xhhA1 ASP 57 HB2 -0.08 -0.06 0.12 -0.04 2.71 2.65 1xhhA1 ASP 57 HB3 -0.12 0.03 -0.04 -0.04 2.70 2.54 1xhhA1 THR 58 H -0.41 0.15 0.15 -0.55 8.28 7.61 1xhhA1 THR 58 HA -0.72 0.01 0.35 -0.75 4.39 3.28 1xhhA1 THR 58 HB -0.13 0.01 0.09 -0.04 4.32 4.25 1xhhA1 THR 58 HG23 -0.28 0.01 0.08 -0.04 1.22 0.99 1xhhA1 ASN 59 H -0.09 0.42 0.31 -0.55 8.53 8.63 1xhhA1 ASN 59 HA -0.04 0.18 0.74 -0.75 4.76 4.89 1xhhA1 ASN 59 HB2 0.04 -0.05 0.15 -0.04 2.88 2.98 1xhhA1 ASN 59 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 1xhhA1 ASN 59 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 1xhhA1 ASN 59 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.67 1xhhA1 LYS 60 H 0.12 0.05 0.08 -0.55 8.42 8.12 1xhhA1 LYS 60 HA 0.05 0.15 0.42 -0.75 4.32 4.18 1xhhA1 LYS 60 HB2 0.02 0.20 -0.22 -0.04 1.87 1.83 1xhhA1 LYS 60 HB3 0.03 -0.07 0.09 -0.04 1.79 1.80 1xhhA1 LYS 60 HG2 0.02 -0.14 0.14 -0.04 1.46 1.44 1xhhA1 LYS 60 HG3 0.02 0.07 0.12 -0.04 1.46 1.63 1xhhA1 LYS 60 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1xhhA1 LYS 60 HD3 0.01 0.07 0.03 -0.04 1.68 1.75 1xhhA1 LYS 60 HE2 0.02 -0.11 0.06 -0.04 2.99 2.91 1xhhA1 LYS 60 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1xhhA1 CYS 61 H 0.21 0.16 0.13 -0.55 8.50 8.46 1xhhA1 CYS 61 HA 0.03 0.08 1.02 -0.75 4.58 4.96 1xhhA1 CYS 61 HB2 -0.16 0.04 -0.02 -0.04 2.97 2.79 1xhhA1 CYS 61 HB3 -0.10 0.13 0.12 -0.04 2.97 3.09 1xhhA1 GLN 62 H -0.05 0.72 0.34 -0.55 8.47 8.93 1xhhA1 GLN 62 HA 0.00 0.19 0.89 -0.75 4.36 4.68 1xhhA1 GLN 62 HB2 -0.00 -0.04 -0.06 -0.04 2.15 2.01 1xhhA1 GLN 62 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 1xhhA1 GLN 62 HG2 0.00 0.06 -0.05 -0.04 2.40 2.38 1xhhA1 GLN 62 HG3 0.01 -0.01 -0.65 -0.04 2.39 1.70 1xhhA1 GLN 62 HE21 0.01 0.05 -0.14 -0.04 6.97 6.85 1xhhA1 GLN 62 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 1xhhA1 LYS 63 H 0.01 0.18 0.17 -0.55 8.42 8.22 1xhhA1 LYS 63 HA 0.04 0.26 1.08 -0.75 4.32 4.94 1xhhA1 LYS 63 HB2 0.14 -0.02 0.09 -0.04 1.87 2.04 1xhhA1 LYS 63 HB3 0.24 0.07 0.07 -0.04 1.79 2.13 1xhhA1 LYS 63 HG2 0.00 0.08 -0.03 -0.04 1.46 1.47 1xhhA1 LYS 63 HG3 -0.12 -0.03 -0.34 -0.04 1.46 0.93 1xhhA1 LYS 63 HD2 0.12 0.04 -0.06 -0.04 1.69 1.75 1xhhA1 LYS 63 HD3 0.03 -0.12 0.10 -0.04 1.68 1.65 1xhhA1 LYS 63 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 1xhhA1 LYS 63 HE3 0.05 0.05 0.00 -0.04 2.99 3.06 1xhhA1 ILE 64 H 0.12 0.77 0.26 -0.55 8.25 8.85 1xhhA1 ILE 64 HA 0.04 0.14 0.82 -0.75 4.18 4.43 1xhhA1 ILE 64 HB 0.03 -0.03 -0.13 -0.04 1.89 1.72 1xhhA1 ILE 64 HG12 0.06 0.04 -0.04 -0.04 1.49 1.51 1xhhA1 ILE 64 HG13 0.04 0.05 -0.53 -0.04 1.21 0.73 1xhhA1 ILE 64 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.60 1xhhA1 ILE 64 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.73 1xhhA1 LEU 65 H -0.10 0.17 0.10 -0.55 8.37 8.00 1xhhA1 LEU 65 HA -0.52 0.17 0.92 -0.75 4.35 4.17 1xhhA1 LEU 65 HB2 -0.53 0.03 0.08 -0.04 1.64 1.18 1xhhA1 LEU 65 HB3 -0.16 -0.06 0.15 -0.04 1.64 1.53 1xhhA1 LEU 65 HG -0.59 0.09 -0.06 -0.04 1.64 1.04 1xhhA1 LEU 65 HD13 -0.11 0.03 0.09 -0.04 0.93 0.89 1xhhA1 LEU 65 HD23 -0.12 -0.00 -0.40 -0.04 0.89 0.34 1xhhA1 ASN 66 H -0.13 0.55 0.25 -0.55 8.53 8.66 1xhhA1 ASN 66 HA -0.04 0.09 0.55 -0.75 4.76 4.61 1xhhA1 ASN 66 HB2 -0.03 0.09 0.00 -0.04 2.88 2.90 1xhhA1 ASN 66 HB3 -0.05 -0.04 0.12 -0.04 2.79 2.78 1xhhA1 ASN 66 HD21 -0.02 0.07 -0.02 -0.04 7.03 7.02 1xhhA1 ASN 66 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.72 1xhhA1 LYS 67 H -0.03 0.32 0.20 -0.55 8.42 8.35 1xhhA1 LYS 67 HA -0.03 0.04 0.40 -0.75 4.32 3.97 1xhhA1 LYS 67 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1xhhA1 LYS 67 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1xhhA1 LYS 67 HG2 -0.04 0.05 0.00 -0.04 1.46 1.43 1xhhA1 LYS 67 HG3 -0.06 -0.10 0.05 -0.04 1.46 1.30 1xhhA1 LYS 67 HD2 -0.09 0.03 -0.38 -0.04 1.69 1.21 1xhhA1 LYS 67 HD3 -0.12 -0.01 -0.09 -0.04 1.68 1.42 1xhhA1 LYS 67 HE2 -0.25 0.02 -0.06 -0.04 2.99 2.65 1xhhA1 LYS 67 HE3 -0.15 -0.01 -0.11 -0.04 2.99 2.68 1xhhA1 LYS 68 H -0.05 -0.01 -0.55 -0.55 8.42 7.26 1xhhA1 LYS 68 HA -0.06 0.10 0.36 -0.75 4.32 3.97 1xhhA1 LYS 68 HB2 -0.05 -0.04 0.04 -0.04 1.87 1.78 1xhhA1 LYS 68 HB3 -0.04 0.02 -0.05 -0.04 1.79 1.68 1xhhA1 LYS 68 HG2 -0.04 0.04 -0.03 -0.04 1.46 1.38 1xhhA1 LYS 68 HG3 -0.06 0.00 0.01 -0.04 1.46 1.37 1xhhA1 LYS 68 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1xhhA1 LYS 68 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.60 1xhhA1 LYS 68 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1xhhA1 LYS 68 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1xhhA1 THR 69 H -0.04 0.09 -0.25 -0.55 8.28 7.53 1xhhA1 THR 69 HA -0.04 0.23 0.74 -0.75 4.39 4.57 1xhhA1 THR 69 HB -0.05 0.04 0.11 -0.04 4.32 4.38 1xhhA1 THR 69 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95 1xhhA1 CYS 70 H -0.04 0.08 -0.32 -0.55 8.50 7.67 1xhhA1 CYS 70 HA -0.05 -0.05 0.31 -0.75 4.58 4.04 1xhhA1 CYS 70 HB2 -0.04 0.20 0.03 -0.04 2.97 3.12 1xhhA1 CYS 70 HB3 -0.03 -0.02 0.15 -0.04 2.97 3.03 1xhhA1 THR 71 H -0.08 0.39 0.12 -0.55 8.28 8.16 1xhhA1 THR 71 HA -0.10 0.18 0.70 -0.75 4.39 4.43 1xhhA1 THR 71 HB -0.13 0.03 0.04 -0.04 4.32 4.22 1xhhA1 THR 71 HG23 -0.07 0.05 -0.54 -0.04 1.22 0.62 1xhhA1 TYR 72 H -0.03 0.21 0.11 -0.55 8.29 8.03 1xhhA1 TYR 72 HA 0.04 0.10 1.02 -0.75 4.56 4.97 1xhhA1 TYR 72 HB2 0.04 -0.04 0.02 -0.04 3.06 3.04 1xhhA1 TYR 72 HB3 0.27 0.01 -0.01 -0.04 2.98 3.20 1xhhA1 TYR 72 HD2 0.07 -0.00 -0.11 -0.04 7.15 7.07 1xhhA1 TYR 72 HE2 0.06 0.02 -0.18 -0.04 6.85 6.71 1xhhA1 THR 73 H 0.07 0.73 0.42 -0.55 8.28 8.95 1xhhA1 THR 73 HA 0.15 0.20 0.89 -0.75 4.39 4.87 1xhhA1 THR 73 HB 0.05 -0.01 0.05 -0.04 4.32 4.37 1xhhA1 THR 73 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1xhhA1 VAL 74 H 0.05 0.21 0.10 -0.55 8.24 8.06 1xhhA1 VAL 74 HA -0.01 0.21 0.97 -0.75 4.13 4.54 1xhhA1 VAL 74 HB -0.08 -0.05 0.03 -0.04 2.12 1.97 1xhhA1 VAL 74 HG13 -0.34 0.01 -0.08 -0.04 0.97 0.51 1xhhA1 VAL 74 HG23 -0.01 0.02 -0.32 -0.04 0.95 0.60 1xhhA1 VAL 75 H -0.01 0.23 0.14 -0.55 8.24 8.05 1xhhA1 VAL 75 HA -0.01 0.31 0.92 -0.75 4.13 4.60 1xhhA1 VAL 75 HB 0.00 0.10 -0.03 -0.04 2.12 2.15 1xhhA1 VAL 75 HG13 0.01 0.02 -0.29 -0.04 0.97 0.68 1xhhA1 VAL 75 HG23 0.01 -0.04 -0.15 -0.04 0.95 0.72 1xhhA1 GLU 76 H 0.00 0.50 0.15 -0.55 8.60 8.71 1xhhA1 GLU 76 HA 0.00 0.12 0.99 -0.75 4.29 4.66 1xhhA1 GLU 76 HB2 0.01 -0.07 -0.04 -0.04 2.09 1.95 1xhhA1 GLU 76 HB3 0.01 0.06 0.10 -0.04 1.99 2.11 1xhhA1 GLU 76 HG2 -0.00 -0.09 -0.30 -0.04 2.34 1.92 1xhhA1 GLU 76 HG3 0.00 0.30 -0.02 -0.04 2.34 2.58 1xhhA1 LYS 77 H 0.01 0.34 0.15 -0.55 8.42 8.37 1xhhA1 LYS 77 HA 0.01 0.04 0.30 -0.75 4.32 3.92 1xhhA1 LYS 77 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 1xhhA1 LYS 77 HB3 0.01 0.05 -0.03 -0.04 1.79 1.77 1xhhA1 LYS 77 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.27 1xhhA1 LYS 77 HG3 0.01 0.05 -0.05 -0.04 1.46 1.43 1xhhA1 LYS 77 HD2 0.00 0.02 -0.02 -0.04 1.69 1.66 1xhhA1 LYS 77 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.52 1xhhA1 LYS 77 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1xhhA1 LYS 77 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1xhhA1 LYS 78 H 0.01 0.05 -0.32 -0.55 8.42 7.61 1xhhA1 LYS 78 HA 0.00 0.22 0.73 -0.75 4.32 4.52 1xhhA1 LYS 78 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 1xhhA1 LYS 78 HB3 0.01 0.02 0.17 -0.04 1.79 1.94 1xhhA1 LYS 78 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1xhhA1 LYS 78 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 1xhhA1 LYS 78 HD2 0.01 0.05 -0.59 -0.04 1.69 1.12 1xhhA1 LYS 78 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 1xhhA1 LYS 78 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1xhhA1 LYS 78 HE3 0.00 0.03 -0.06 -0.04 2.99 2.93 1xhhA1 ASP 79 H 0.00 0.51 -0.64 -0.55 8.40 7.72 1xhhA1 ASP 79 HA 0.00 0.16 0.58 -0.75 4.63 4.62 1xhhA1 ASP 79 HB2 0.01 0.05 -0.32 -0.04 2.71 2.40 1xhhA1 ASP 79 HB3 0.01 -0.01 0.22 -0.04 2.70 2.87 1xhhA1 PRO 80 HA 0.00 0.00 0.29 -0.51 4.44 4.23 1xhhA1 PRO 80 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 1xhhA1 PRO 80 HB3 0.00 0.31 0.17 -0.04 2.02 2.46 1xhhA1 PRO 80 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1xhhA1 PRO 80 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1xhhA1 PRO 80 HD2 0.00 0.10 -0.00 -0.04 3.68 3.74 1xhhA1 PRO 80 HD3 0.00 0.13 -0.15 -0.04 3.65 3.59 1xhhA1 GLY 81 H 0.00 0.24 -1.05 -0.55 8.43 7.08 1xhhA1 GLY 81 HA2 0.01 0.17 0.77 -0.51 4.01 4.45 1xhhA1 GLY 81 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 1xhhA1 LYS 82 H 0.01 -0.01 0.11 -0.55 8.42 7.97 1xhhA1 LYS 82 HA 0.01 0.07 0.63 -0.75 4.32 4.28 1xhhA1 LYS 82 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 1xhhA1 LYS 82 HB3 0.01 0.08 0.08 -0.04 1.79 1.91 1xhhA1 LYS 82 HG2 0.01 -0.11 0.05 -0.04 1.46 1.37 1xhhA1 LYS 82 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 1xhhA1 LYS 82 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1xhhA1 LYS 82 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1xhhA1 LYS 82 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1xhhA1 LYS 82 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1xhhA1 THR 83 H 0.01 0.07 0.22 -0.55 8.28 8.03 1xhhA1 THR 83 HA 0.01 0.18 0.72 -0.75 4.39 4.54 1xhhA1 THR 83 HB 0.02 -0.07 0.20 -0.04 4.32 4.43 1xhhA1 THR 83 HG23 0.02 0.04 0.01 -0.04 1.22 1.25 1xhhA1 CYS 84 H -0.03 0.52 0.12 -0.55 8.50 8.56 1xhhA1 CYS 84 HA 0.00 0.08 0.39 -0.75 4.58 4.30 1xhhA1 CYS 84 HB2 -0.06 0.05 -0.22 -0.04 2.97 2.71 1xhhA1 CYS 84 HB3 -0.10 0.09 -0.02 -0.04 2.97 2.89 1xhhA1 ASP 85 H 0.04 0.04 0.09 -0.55 8.40 8.02 1xhhA1 ASP 85 HA 0.02 0.10 0.55 -0.75 4.63 4.55 1xhhA1 ASP 85 HB2 0.05 -0.01 0.12 -0.04 2.71 2.82 1xhhA1 ASP 85 HB3 0.14 -0.05 0.14 -0.04 2.70 2.88 1xhhA1 VAL 86 H -0.01 0.20 0.21 -0.55 8.24 8.08 1xhhA1 VAL 86 HA -0.06 0.15 0.77 -0.75 4.13 4.24 1xhhA1 VAL 86 HB -0.04 0.02 -0.07 -0.04 2.12 1.99 1xhhA1 VAL 86 HG13 -0.15 -0.02 0.01 -0.04 0.97 0.77 1xhhA1 VAL 86 HG23 -0.01 0.07 -0.31 -0.04 0.95 0.65 1xhhA1 THR 87 H -0.31 0.09 0.11 -0.55 8.28 7.63 1xhhA1 THR 87 HA -0.18 0.17 0.81 -0.75 4.39 4.43 1xhhA1 THR 87 HB -0.20 0.05 -0.03 -0.04 4.32 4.10 1xhhA1 THR 87 HG23 -0.12 -0.02 -0.05 -0.04 1.22 0.99 1xhhA1 GLY 88 H -0.62 0.22 0.20 -0.55 8.43 7.69 1xhhA1 GLY 88 HA2 -2.32 0.11 0.37 -0.51 4.01 1.67 1xhhA1 GLY 88 HA3 -0.64 0.05 0.37 -0.51 4.01 3.28 1xhhA1 TRP 89 H 0.06 0.28 0.16 -0.55 7.97 7.91 1xhhA1 TRP 89 HA -0.05 0.09 0.69 -0.75 4.62 4.59 1xhhA1 TRP 89 HB2 0.00 -0.01 -0.10 -0.04 3.23 3.08 1xhhA1 TRP 89 HB3 -0.04 0.05 -0.23 -0.04 3.23 2.96 1xhhA1 TRP 89 HD1 -0.02 0.01 -0.12 -0.04 7.22 7.05 1xhhA1 TRP 89 HE1 0.04 0.10 -0.04 -0.04 10.20 10.25 1xhhA1 TRP 89 HE3 0.01 0.01 0.05 -0.04 7.59 7.62 1xhhA1 TRP 89 HZ2 0.02 0.03 -0.07 -0.04 7.44 7.38 1xhhA1 TRP 89 HZ3 0.01 0.03 0.03 -0.04 7.13 7.16 1xhhA1 TRP 89 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 1xhhA1 VAL 90 H 0.09 0.56 0.19 -0.55 8.24 8.54 1xhhA1 VAL 90 HA 0.10 0.18 0.91 -0.75 4.13 4.56 1xhhA1 VAL 90 HB 0.02 0.05 0.06 -0.04 2.12 2.21 1xhhA1 VAL 90 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.95 1xhhA1 VAL 90 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 1xhhA1 LEU 91 H 0.06 0.17 0.07 -0.55 8.37 8.13 1xhhA1 LEU 91 HA 0.06 0.06 0.18 -0.75 4.35 3.90 1xhhA1 LEU 91 HB2 0.04 0.00 0.11 -0.04 1.64 1.75 1xhhA1 LEU 91 HB3 0.04 0.01 0.07 -0.04 1.64 1.72 1xhhA1 LEU 91 HG 0.04 0.07 0.05 -0.04 1.64 1.76 1xhhA1 LEU 91 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 1xhhA1 LEU 91 HD23 0.03 0.00 0.02 -0.04 0.89 0.90