============================================================================= 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. PHE 11 1.000 12.422 4.902 -10.448 -99.200 -91.000 PHE 15 1.000 19.822 9.092 -14.973 -99.200 -91.000 TYR 17 0.840 25.101 11.250 -16.169 -99.200 -91.000 HIS 38 0.900 15.595 18.853 -21.775 -99.200 -91.000 TYR 43 0.840 18.403 18.439 -10.256 -99.200 -91.000 TYR 55 0.840 40.492 18.536 -18.000 -99.200 -91.000 HIS 56 0.900 35.577 22.758 -16.337 -99.200 -91.000 HIS 66 0.900 14.180 7.833 -21.848 -99.200 -91.000 TYR 74 0.840 27.923 14.840 -22.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rwuA12 MET 1 H -0.04 0.00 0.15 -0.55 8.47 8.04 1rwuA12 MET 1 HA -0.39 -0.09 0.13 -0.75 4.52 3.42 1rwuA12 MET 1 HB2 0.00 -0.03 0.16 -0.04 2.15 2.24 1rwuA12 MET 1 HB3 0.03 -0.04 0.03 -0.04 2.03 2.01 1rwuA12 MET 1 HG2 0.26 -0.03 0.06 -0.04 2.63 2.87 1rwuA12 MET 1 HG3 0.22 -0.18 0.18 -0.04 2.56 2.74 1rwuA12 MET 1 HE3 0.15 -0.02 0.01 -0.04 2.10 2.20 1rwuA12 LYS 2 H -0.12 0.09 0.02 -0.55 8.42 7.85 1rwuA12 LYS 2 HA 0.02 0.20 0.83 -0.75 4.32 4.62 1rwuA12 LYS 2 HB2 0.05 -0.01 0.13 -0.04 1.87 2.00 1rwuA12 LYS 2 HB3 0.08 0.03 -0.09 -0.04 1.79 1.77 1rwuA12 LYS 2 HG2 0.15 -0.07 -0.11 -0.04 1.46 1.38 1rwuA12 LYS 2 HG3 0.14 0.06 -0.29 -0.04 1.46 1.33 1rwuA12 LYS 2 HD2 0.29 0.01 -0.05 -0.04 1.69 1.89 1rwuA12 LYS 2 HD3 0.17 0.10 -0.10 -0.04 1.68 1.81 1rwuA12 LYS 2 HE2 0.13 0.10 -0.08 -0.04 2.99 3.10 1rwuA12 LYS 2 HE3 0.17 -0.05 0.05 -0.04 2.99 3.12 1rwuA12 THR 3 H 0.04 0.21 0.18 -0.55 8.28 8.17 1rwuA12 THR 3 HA 0.08 0.14 0.78 -0.75 4.39 4.63 1rwuA12 THR 3 HB 0.04 0.07 -0.19 -0.04 4.32 4.19 1rwuA12 THR 3 HG23 0.01 0.00 -0.07 -0.04 1.22 1.13 1rwuA12 LYS 4 H 0.02 0.10 0.08 -0.55 8.42 8.08 1rwuA12 LYS 4 HA 0.01 -0.04 0.42 -0.75 4.32 3.96 1rwuA12 LYS 4 HB2 0.01 -0.05 -0.28 -0.04 1.87 1.51 1rwuA12 LYS 4 HB3 0.02 0.16 0.28 -0.04 1.79 2.21 1rwuA12 LYS 4 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 1rwuA12 LYS 4 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1rwuA12 LYS 4 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1rwuA12 LYS 4 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1rwuA12 LYS 4 HE2 0.04 0.19 -0.27 -0.04 2.99 2.91 1rwuA12 LYS 4 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1rwuA12 LEU 5 H -0.02 0.10 0.13 -0.55 8.37 8.04 1rwuA12 LEU 5 HA -0.18 -0.07 0.56 -0.75 4.35 3.91 1rwuA12 LEU 5 HB2 -0.47 -0.07 0.09 -0.04 1.64 1.15 1rwuA12 LEU 5 HB3 -0.19 -0.01 0.13 -0.04 1.64 1.53 1rwuA12 LEU 5 HG 0.02 0.01 0.21 -0.04 1.64 1.83 1rwuA12 LEU 5 HD13 0.16 0.01 -0.10 -0.04 0.93 0.96 1rwuA12 LEU 5 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 1rwuA12 ASN 6 H 0.17 0.14 0.30 -0.55 8.53 8.59 1rwuA12 ASN 6 HA 0.15 0.16 0.82 -0.75 4.76 5.13 1rwuA12 ASN 6 HB2 0.09 -0.21 0.09 -0.04 2.88 2.82 1rwuA12 ASN 6 HB3 0.08 0.17 -0.05 -0.04 2.79 2.95 1rwuA12 ASN 6 HD21 0.17 -0.28 0.17 -0.04 7.03 7.05 1rwuA12 ASN 6 HD22 0.17 0.13 0.18 -0.04 7.74 8.18 1rwuA12 GLU 7 H 0.08 0.20 0.17 -0.55 8.60 8.51 1rwuA12 GLU 7 HA -0.05 0.21 0.78 -0.75 4.29 4.47 1rwuA12 GLU 7 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1rwuA12 GLU 7 HB3 -0.05 0.09 0.08 -0.04 1.99 2.07 1rwuA12 GLU 7 HG2 -0.22 -0.13 -0.21 -0.04 2.34 1.74 1rwuA12 GLU 7 HG3 -0.13 0.05 -0.03 -0.04 2.34 2.19 1rwuA12 LEU 8 H 0.05 -0.07 0.01 -0.55 8.37 7.82 1rwuA12 LEU 8 HA 0.02 0.21 0.63 -0.75 4.35 4.46 1rwuA12 LEU 8 HB2 0.03 -0.11 0.14 -0.04 1.64 1.66 1rwuA12 LEU 8 HB3 0.03 0.07 -0.04 -0.04 1.64 1.66 1rwuA12 LEU 8 HG 0.02 0.01 0.02 -0.04 1.64 1.64 1rwuA12 LEU 8 HD13 0.02 0.03 0.05 -0.04 0.93 0.98 1rwuA12 LEU 8 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.76 1rwuA12 LEU 9 H 0.07 -0.13 -0.08 -0.55 8.37 7.69 1rwuA12 LEU 9 HA 0.06 0.18 0.58 -0.75 4.35 4.42 1rwuA12 LEU 9 HB2 0.09 -0.10 0.11 -0.04 1.64 1.69 1rwuA12 LEU 9 HB3 0.08 0.07 -0.03 -0.04 1.64 1.72 1rwuA12 LEU 9 HG 0.04 0.03 -0.13 -0.04 1.64 1.54 1rwuA12 LEU 9 HD13 0.04 -0.04 0.03 -0.04 0.93 0.93 1rwuA12 LEU 9 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1rwuA12 GLU 10 H 0.12 -0.06 -0.09 -0.55 8.60 8.02 1rwuA12 GLU 10 HA 0.14 0.16 0.36 -0.75 4.29 4.20 1rwuA12 GLU 10 HB2 0.05 -0.02 -0.60 -0.04 2.09 1.48 1rwuA12 GLU 10 HB3 0.06 0.09 0.19 -0.04 1.99 2.28 1rwuA12 GLU 10 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1rwuA12 GLU 10 HG3 0.06 -0.06 -0.06 -0.04 2.34 2.24 1rwuA12 PHE 11 H 0.24 0.03 0.06 -0.55 8.34 8.12 1rwuA12 PHE 11 HA 0.02 0.21 0.70 -0.75 4.62 4.80 1rwuA12 PHE 11 HB2 0.02 -0.02 -0.05 -0.04 3.15 3.05 1rwuA12 PHE 11 HB3 0.02 -0.08 0.09 -0.04 3.06 3.05 1rwuA12 PHE 11 HD2 -0.02 -0.05 -0.13 -0.04 7.28 7.04 1rwuA12 PHE 11 HE2 -0.04 -0.05 -0.08 -0.04 7.38 7.17 1rwuA12 PHE 11 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 1rwuA12 PRO 12 HA -0.18 -0.02 0.07 -0.51 4.44 3.80 1rwuA12 PRO 12 HB2 -0.24 0.01 -0.07 -0.04 2.28 1.94 1rwuA12 PRO 12 HB3 -0.14 0.00 -0.01 -0.04 2.02 1.83 1rwuA12 PRO 12 HG2 -0.46 0.01 0.13 -0.04 2.03 1.66 1rwuA12 PRO 12 HG3 -0.18 0.04 0.09 -0.04 2.03 1.94 1rwuA12 PRO 12 HD2 -0.54 0.05 0.22 -0.04 3.68 3.37 1rwuA12 PRO 12 HD3 -0.14 0.31 0.27 -0.04 3.65 4.05 1rwuA12 THR 13 H -0.24 0.51 0.15 -0.55 8.28 8.16 1rwuA12 THR 13 HA -0.26 0.21 0.84 -0.75 4.39 4.43 1rwuA12 THR 13 HB 0.06 0.03 -0.22 -0.04 4.32 4.16 1rwuA12 THR 13 HG23 -0.83 0.03 -0.05 -0.04 1.22 0.32 1rwuA12 PRO 14 HA -0.16 0.06 0.54 -0.51 4.44 4.36 1rwuA12 PRO 14 HB2 -0.05 -0.00 0.01 -0.04 2.28 2.20 1rwuA12 PRO 14 HB3 -0.06 0.02 0.06 -0.04 2.02 1.99 1rwuA12 PRO 14 HG2 -0.07 0.05 0.17 -0.04 2.03 2.13 1rwuA12 PRO 14 HG3 -0.04 0.03 0.09 -0.04 2.03 2.06 1rwuA12 PRO 14 HD2 -0.11 0.13 0.20 -0.04 3.68 3.86 1rwuA12 PRO 14 HD3 -0.12 0.17 0.16 -0.04 3.65 3.83 1rwuA12 PHE 15 H -0.05 0.82 0.52 -0.55 8.34 9.07 1rwuA12 PHE 15 HA 0.08 0.10 0.79 -0.75 4.62 4.84 1rwuA12 PHE 15 HB2 -0.24 0.09 0.22 -0.04 3.15 3.19 1rwuA12 PHE 15 HB3 -0.39 -0.04 0.03 -0.04 3.06 2.62 1rwuA12 PHE 15 HD2 0.02 -0.06 0.05 -0.04 7.28 7.25 1rwuA12 PHE 15 HE2 -0.00 0.10 -0.02 -0.04 7.38 7.42 1rwuA12 PHE 15 HZ -0.01 -0.09 -0.22 -0.04 7.32 6.95 1rwuA12 THR 16 H 0.19 0.23 0.08 -0.55 8.28 8.22 1rwuA12 THR 16 HA 0.12 0.06 0.54 -0.75 4.39 4.36 1rwuA12 THR 16 HB 0.05 0.01 0.05 -0.04 4.32 4.39 1rwuA12 THR 16 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 1rwuA12 TYR 17 H 0.23 0.54 0.40 -0.55 8.29 8.91 1rwuA12 TYR 17 HA -0.03 0.08 0.89 -0.75 4.56 4.75 1rwuA12 TYR 17 HB2 -0.02 0.23 0.10 -0.04 3.06 3.33 1rwuA12 TYR 17 HB3 -0.05 -0.12 -0.01 -0.04 2.98 2.76 1rwuA12 TYR 17 HD2 -0.04 -0.08 -0.65 -0.04 7.15 6.34 1rwuA12 TYR 17 HE2 -0.03 -0.00 -0.15 -0.04 6.85 6.63 1rwuA12 LYS 18 H -0.09 -0.09 0.17 -0.55 8.42 7.86 1rwuA12 LYS 18 HA 0.01 0.14 1.11 -0.75 4.32 4.83 1rwuA12 LYS 18 HB2 -0.06 -0.05 0.01 -0.04 1.87 1.73 1rwuA12 LYS 18 HB3 -0.05 0.01 0.06 -0.04 1.79 1.77 1rwuA12 LYS 18 HG2 -0.02 0.04 -0.28 -0.04 1.46 1.17 1rwuA12 LYS 18 HG3 -0.00 0.06 -0.08 -0.04 1.46 1.39 1rwuA12 LYS 18 HD2 -0.03 0.01 -0.12 -0.04 1.69 1.51 1rwuA12 LYS 18 HD3 -0.03 -0.01 -0.10 -0.04 1.68 1.50 1rwuA12 LYS 18 HE2 -0.00 0.02 -0.12 -0.04 2.99 2.84 1rwuA12 LYS 18 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1rwuA12 VAL 19 H 0.02 0.17 0.18 -0.55 8.24 8.07 1rwuA12 VAL 19 HA 0.00 0.23 0.93 -0.75 4.13 4.53 1rwuA12 VAL 19 HB 0.03 -0.08 0.21 -0.04 2.12 2.25 1rwuA12 VAL 19 HG13 0.13 0.03 -0.04 -0.04 0.97 1.06 1rwuA12 VAL 19 HG23 0.11 -0.05 -0.02 -0.04 0.95 0.95 1rwuA12 MET 20 H -0.04 0.29 0.23 -0.55 8.47 8.40 1rwuA12 MET 20 HA -0.28 0.09 1.02 -0.75 4.52 4.60 1rwuA12 MET 20 HB2 0.01 0.00 0.01 -0.04 2.15 2.13 1rwuA12 MET 20 HB3 0.08 -0.01 0.06 -0.04 2.03 2.12 1rwuA12 MET 20 HG2 -0.06 -0.15 -0.12 -0.04 2.63 2.26 1rwuA12 MET 20 HG3 -0.05 0.09 -0.36 -0.04 2.56 2.21 1rwuA12 MET 20 HE3 -0.04 -0.00 -0.07 -0.04 2.10 1.95 1rwuA12 GLY 21 H -0.54 0.54 0.37 -0.55 8.43 8.25 1rwuA12 GLY 21 HA2 -0.17 -0.05 0.26 -0.51 4.01 3.54 1rwuA12 GLY 21 HA3 -0.10 0.24 0.60 -0.51 4.01 4.24 1rwuA12 GLN 22 H -0.09 0.44 0.25 -0.55 8.47 8.51 1rwuA12 GLN 22 HA -0.16 0.09 0.66 -0.75 4.36 4.19 1rwuA12 GLN 22 HB2 -0.00 -0.06 0.25 -0.04 2.15 2.29 1rwuA12 GLN 22 HB3 -0.03 0.04 -0.03 -0.04 2.02 1.96 1rwuA12 GLN 22 HG2 0.03 -0.01 0.14 -0.04 2.40 2.53 1rwuA12 GLN 22 HG3 0.09 0.18 0.25 -0.04 2.39 2.86 1rwuA12 GLN 22 HE21 0.22 0.01 0.03 -0.04 6.97 7.19 1rwuA12 GLN 22 HE22 0.11 0.00 0.05 -0.04 7.69 7.81 1rwuA12 ALA 23 H -0.03 0.52 -0.03 -0.55 8.40 8.31 1rwuA12 ALA 23 HA -0.38 -0.03 0.17 -0.75 4.34 3.35 1rwuA12 ALA 23 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.26 1rwuA12 LEU 24 H -1.17 0.15 0.12 -0.55 8.37 6.92 1rwuA12 LEU 24 HA -0.15 0.19 0.89 -0.75 4.35 4.52 1rwuA12 LEU 24 HB2 -0.13 0.30 -0.02 -0.04 1.64 1.75 1rwuA12 LEU 24 HB3 -0.08 -0.17 0.10 -0.04 1.64 1.45 1rwuA12 LEU 24 HG -0.01 0.05 -0.07 -0.04 1.64 1.56 1rwuA12 LEU 24 HD13 -0.04 -0.06 -0.01 -0.04 0.93 0.78 1rwuA12 LEU 24 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.68 1rwuA12 PRO 25 HA -0.07 0.13 0.47 -0.51 4.44 4.45 1rwuA12 PRO 25 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.26 1rwuA12 PRO 25 HB3 -0.05 0.06 0.07 -0.04 2.02 2.07 1rwuA12 PRO 25 HG2 -0.04 0.02 0.09 -0.04 2.03 2.05 1rwuA12 PRO 25 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 1rwuA12 PRO 25 HD2 -0.07 0.11 0.24 -0.04 3.68 3.91 1rwuA12 PRO 25 HD3 -0.10 0.24 0.01 -0.04 3.65 3.76 1rwuA12 GLU 26 H -0.04 0.18 -0.08 -0.55 8.60 8.11 1rwuA12 GLU 26 HA -0.01 0.10 0.48 -0.75 4.29 4.11 1rwuA12 GLU 26 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 1rwuA12 GLU 26 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 1rwuA12 GLU 26 HG2 -0.00 -0.00 0.09 -0.04 2.34 2.38 1rwuA12 GLU 26 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1rwuA12 LEU 27 H -0.01 0.18 -0.66 -0.55 8.37 7.34 1rwuA12 LEU 27 HA 0.04 0.17 0.37 -0.75 4.35 4.18 1rwuA12 LEU 27 HB2 0.07 0.11 0.11 -0.04 1.64 1.88 1rwuA12 LEU 27 HB3 0.14 -0.04 0.06 -0.04 1.64 1.76 1rwuA12 LEU 27 HG 0.09 -0.01 -0.02 -0.04 1.64 1.67 1rwuA12 LEU 27 HD13 0.13 0.03 -0.05 -0.04 0.93 1.00 1rwuA12 LEU 27 HD23 0.18 0.00 -0.06 -0.04 0.89 0.97 1rwuA12 VAL 28 H 0.04 0.23 -0.10 -0.55 8.24 7.86 1rwuA12 VAL 28 HA 0.05 0.04 0.42 -0.75 4.13 3.89 1rwuA12 VAL 28 HB 0.05 0.00 0.13 -0.04 2.12 2.26 1rwuA12 VAL 28 HG13 0.02 0.04 0.02 -0.04 0.97 1.02 1rwuA12 VAL 28 HG23 0.04 0.02 0.05 -0.04 0.95 1.01 1rwuA12 ASP 29 H 0.02 0.12 -0.42 -0.55 8.40 7.58 1rwuA12 ASP 29 HA 0.02 0.05 0.42 -0.75 4.63 4.37 1rwuA12 ASP 29 HB2 0.01 0.09 0.21 -0.04 2.71 2.97 1rwuA12 ASP 29 HB3 0.01 0.01 0.04 -0.04 2.70 2.71 1rwuA12 GLN 30 H 0.02 0.64 0.01 -0.55 8.47 8.60 1rwuA12 GLN 30 HA 0.02 -0.00 0.49 -0.75 4.36 4.11 1rwuA12 GLN 30 HB2 0.01 0.07 0.21 -0.04 2.15 2.40 1rwuA12 GLN 30 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 1rwuA12 GLN 30 HG2 0.00 0.23 0.10 -0.04 2.40 2.69 1rwuA12 GLN 30 HG3 0.01 -0.11 -0.07 -0.04 2.39 2.18 1rwuA12 GLN 30 HE21 0.02 -0.10 0.02 -0.04 6.97 6.88 1rwuA12 GLN 30 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1rwuA12 VAL 31 H 0.04 0.56 -0.18 -0.55 8.24 8.11 1rwuA12 VAL 31 HA 0.05 -0.00 0.35 -0.75 4.13 3.77 1rwuA12 VAL 31 HB 0.05 0.08 0.24 -0.04 2.12 2.45 1rwuA12 VAL 31 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.80 1rwuA12 VAL 31 HG23 0.06 -0.04 -0.09 -0.04 0.95 0.84 1rwuA12 VAL 32 H 0.05 0.48 -0.05 -0.55 8.24 8.17 1rwuA12 VAL 32 HA 0.08 0.12 0.59 -0.75 4.13 4.16 1rwuA12 VAL 32 HB 0.04 0.03 0.25 -0.04 2.12 2.40 1rwuA12 VAL 32 HG13 0.03 0.03 0.06 -0.04 0.97 1.04 1rwuA12 VAL 32 HG23 0.02 -0.06 0.08 -0.04 0.95 0.95 1rwuA12 GLU 33 H 0.04 0.38 -0.23 -0.55 8.60 8.23 1rwuA12 GLU 33 HA 0.03 0.05 0.51 -0.75 4.29 4.13 1rwuA12 GLU 33 HB2 0.02 0.35 0.24 -0.04 2.09 2.67 1rwuA12 GLU 33 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 1rwuA12 GLU 33 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1rwuA12 GLU 33 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1rwuA12 VAL 34 H 0.05 0.74 0.06 -0.55 8.24 8.54 1rwuA12 VAL 34 HA 0.10 0.02 0.42 -0.75 4.13 3.92 1rwuA12 VAL 34 HB 0.04 0.01 0.08 -0.04 2.12 2.21 1rwuA12 VAL 34 HG13 0.04 -0.03 0.00 -0.04 0.97 0.94 1rwuA12 VAL 34 HG23 0.08 -0.01 0.03 -0.04 0.95 1.00 1rwuA12 VAL 35 H 0.08 0.42 -0.32 -0.55 8.24 7.88 1rwuA12 VAL 35 HA 0.12 -0.03 0.50 -0.75 4.13 3.96 1rwuA12 VAL 35 HB 0.09 0.17 0.15 -0.04 2.12 2.49 1rwuA12 VAL 35 HG13 0.16 0.03 0.07 -0.04 0.97 1.20 1rwuA12 VAL 35 HG23 0.18 -0.01 0.03 -0.04 0.95 1.11 1rwuA12 GLN 36 H 0.08 0.28 -0.37 -0.55 8.47 7.91 1rwuA12 GLN 36 HA 0.05 0.18 0.40 -0.75 4.36 4.24 1rwuA12 GLN 36 HB2 0.03 -0.05 0.17 -0.04 2.15 2.25 1rwuA12 GLN 36 HB3 0.03 0.09 0.28 -0.04 2.02 2.37 1rwuA12 GLN 36 HG2 0.01 -0.01 -0.27 -0.04 2.40 2.09 1rwuA12 GLN 36 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 1rwuA12 GLN 36 HE21 -0.01 0.03 0.01 -0.04 6.97 6.95 1rwuA12 GLN 36 HE22 -0.01 -0.07 -0.00 -0.04 7.69 7.58 1rwuA12 ARG 37 H 0.05 0.35 -0.19 -0.55 8.46 8.11 1rwuA12 ARG 37 HA -0.04 0.02 0.40 -0.75 4.34 3.97 1rwuA12 ARG 37 HB2 0.00 0.07 0.12 -0.04 1.90 2.05 1rwuA12 ARG 37 HB3 -0.14 -0.07 0.01 -0.04 1.80 1.55 1rwuA12 ARG 37 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.57 1rwuA12 ARG 37 HG3 0.00 0.13 0.06 -0.04 1.67 1.82 1rwuA12 ARG 37 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.08 1rwuA12 ARG 37 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1rwuA12 HIS 38 H 0.14 0.16 -0.45 -0.55 8.41 7.71 1rwuA12 HIS 38 HA 0.01 0.06 0.69 -0.75 4.63 4.64 1rwuA12 HIS 38 HB2 0.02 0.14 0.17 -0.04 3.26 3.55 1rwuA12 HIS 38 HB3 0.02 -0.13 -0.04 -0.04 3.20 3.01 1rwuA12 HIS 38 HD2 0.00 0.22 0.03 -0.04 6.97 7.19 1rwuA12 HIS 38 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.60 1rwuA12 ALA 39 H 0.15 0.51 0.08 -0.55 8.40 8.60 1rwuA12 ALA 39 HA 0.10 0.06 0.82 -0.75 4.34 4.56 1rwuA12 ALA 39 HB3 0.20 -0.00 0.12 -0.04 1.41 1.69 1rwuA12 PRO 40 HA 0.01 0.14 0.42 -0.51 4.44 4.50 1rwuA12 PRO 40 HB2 0.00 -0.01 0.00 -0.04 2.28 2.23 1rwuA12 PRO 40 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1rwuA12 PRO 40 HG2 0.03 -0.05 0.14 -0.04 2.03 2.11 1rwuA12 PRO 40 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 1rwuA12 PRO 40 HD2 0.09 0.07 0.28 -0.04 3.68 4.08 1rwuA12 PRO 40 HD3 0.05 0.17 0.23 -0.04 3.65 4.06 1rwuA12 GLY 41 H 0.05 0.05 -0.03 -0.55 8.43 7.95 1rwuA12 GLY 41 HA2 -0.10 0.07 0.64 -0.51 4.01 4.11 1rwuA12 GLY 41 HA3 -0.17 -0.03 0.26 -0.51 4.01 3.56 1rwuA12 ASP 42 H -0.18 0.04 0.15 -0.55 8.40 7.87 1rwuA12 ASP 42 HA -0.04 0.15 0.48 -0.75 4.63 4.47 1rwuA12 ASP 42 HB2 -0.10 -0.07 0.16 -0.04 2.71 2.66 1rwuA12 ASP 42 HB3 -0.06 0.01 -0.01 -0.04 2.70 2.59 1rwuA12 TYR 43 H 0.09 0.20 0.19 -0.55 8.29 8.22 1rwuA12 TYR 43 HA 0.02 0.13 0.83 -0.75 4.56 4.78 1rwuA12 TYR 43 HB2 0.02 -0.06 0.05 -0.04 3.06 3.03 1rwuA12 TYR 43 HB3 0.02 0.29 0.14 -0.04 2.98 3.39 1rwuA12 TYR 43 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 1rwuA12 TYR 43 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.73 1rwuA12 THR 44 H 0.19 0.20 0.22 -0.55 8.28 8.34 1rwuA12 THR 44 HA 0.08 0.16 0.80 -0.75 4.39 4.68 1rwuA12 THR 44 HB 0.06 -0.03 -0.02 -0.04 4.32 4.29 1rwuA12 THR 44 HG23 0.04 0.04 0.07 -0.04 1.22 1.32 1rwuA12 PRO 45 HA 0.06 0.26 0.53 -0.51 4.44 4.78 1rwuA12 PRO 45 HB2 0.05 -0.03 -0.26 -0.04 2.28 2.00 1rwuA12 PRO 45 HB3 0.06 0.02 -0.15 -0.04 2.02 1.90 1rwuA12 PRO 45 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 1rwuA12 PRO 45 HG3 0.06 0.07 -0.01 -0.04 2.03 2.11 1rwuA12 PRO 45 HD2 0.05 0.10 0.27 -0.04 3.68 4.06 1rwuA12 PRO 45 HD3 0.06 0.19 0.26 -0.04 3.65 4.12 1rwuA12 THR 46 H 0.04 0.43 0.11 -0.55 8.28 8.31 1rwuA12 THR 46 HA 0.04 0.18 0.86 -0.75 4.39 4.71 1rwuA12 THR 46 HB 0.03 -0.10 0.32 -0.04 4.32 4.53 1rwuA12 THR 46 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1rwuA12 VAL 47 H 0.05 0.21 0.06 -0.55 8.24 8.01 1rwuA12 VAL 47 HA 0.02 0.11 0.41 -0.75 4.13 3.92 1rwuA12 VAL 47 HB 0.11 -0.03 -0.00 -0.04 2.12 2.16 1rwuA12 VAL 47 HG13 0.06 -0.00 0.02 -0.04 0.97 1.01 1rwuA12 VAL 47 HG23 0.18 -0.01 -0.17 -0.04 0.95 0.90 1rwuA12 LYS 48 H 0.02 0.48 0.36 -0.55 8.42 8.73 1rwuA12 LYS 48 HA 0.04 0.17 0.77 -0.75 4.32 4.55 1rwuA12 LYS 48 HB2 0.02 0.02 0.02 -0.04 1.87 1.89 1rwuA12 LYS 48 HB3 0.02 0.05 -0.22 -0.04 1.79 1.60 1rwuA12 LYS 48 HG2 0.01 0.16 0.25 -0.04 1.46 1.84 1rwuA12 LYS 48 HG3 0.02 -0.05 -0.25 -0.04 1.46 1.15 1rwuA12 LYS 48 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1rwuA12 LYS 48 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1rwuA12 LYS 48 HE2 -0.00 -0.06 -0.10 -0.04 2.99 2.79 1rwuA12 LYS 48 HE3 0.00 -0.04 -0.11 -0.04 2.99 2.80 1rwuA12 PRO 49 HA 0.08 0.10 0.54 -0.51 4.44 4.65 1rwuA12 PRO 49 HB2 0.04 0.05 0.14 -0.04 2.28 2.47 1rwuA12 PRO 49 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 1rwuA12 PRO 49 HG2 0.03 0.04 0.14 -0.04 2.03 2.20 1rwuA12 PRO 49 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 1rwuA12 PRO 49 HD2 0.03 0.12 0.16 -0.04 3.68 3.95 1rwuA12 PRO 49 HD3 0.04 0.14 0.18 -0.04 3.65 3.97 1rwuA12 SER 50 H 0.09 0.21 0.26 -0.55 8.46 8.48 1rwuA12 SER 50 HA 0.03 0.13 0.57 -0.75 4.49 4.46 1rwuA12 SER 50 HB2 0.10 -0.05 0.13 -0.04 3.95 4.09 1rwuA12 SER 50 HB3 0.05 0.00 -0.06 -0.04 3.93 3.87 1rwuA12 SER 51 H 0.15 0.03 0.01 -0.55 8.46 8.10 1rwuA12 SER 51 HA -0.04 0.18 0.75 -0.75 4.49 4.63 1rwuA12 SER 51 HB2 -0.23 -0.05 -0.07 -0.04 3.95 3.56 1rwuA12 SER 51 HB3 -0.02 0.00 -0.13 -0.04 3.93 3.74 1rwuA12 LYS 52 H -0.02 0.11 0.11 -0.55 8.42 8.07 1rwuA12 LYS 52 HA 0.04 0.18 0.69 -0.75 4.32 4.47 1rwuA12 LYS 52 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 1rwuA12 LYS 52 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 1rwuA12 LYS 52 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1rwuA12 LYS 52 HG3 0.02 0.04 0.01 -0.04 1.46 1.50 1rwuA12 LYS 52 HD2 0.00 -0.06 -0.10 -0.04 1.69 1.50 1rwuA12 LYS 52 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1rwuA12 LYS 52 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1rwuA12 LYS 52 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.85 1rwuA12 GLY 53 H 0.04 0.17 0.17 -0.55 8.43 8.27 1rwuA12 GLY 53 HA2 0.03 0.03 0.33 -0.51 4.01 3.90 1rwuA12 GLY 53 HA3 0.05 0.13 0.80 -0.51 4.01 4.47 1rwuA12 ASN 54 H 0.08 0.18 0.08 -0.55 8.53 8.31 1rwuA12 ASN 54 HA 0.05 0.21 0.78 -0.75 4.76 5.04 1rwuA12 ASN 54 HB2 0.03 0.01 0.22 -0.04 2.88 3.09 1rwuA12 ASN 54 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 1rwuA12 ASN 54 HD21 0.04 -0.02 0.17 -0.04 7.03 7.18 1rwuA12 ASN 54 HD22 0.07 0.02 0.09 -0.04 7.74 7.87 1rwuA12 TYR 55 H 0.17 0.39 -0.42 -0.55 8.29 7.87 1rwuA12 TYR 55 HA 0.10 0.08 0.93 -0.75 4.56 4.92 1rwuA12 TYR 55 HB2 0.04 -0.02 -0.33 -0.04 3.06 2.70 1rwuA12 TYR 55 HB3 0.04 -0.02 -0.21 -0.04 2.98 2.75 1rwuA12 TYR 55 HD2 0.03 -0.09 -0.20 -0.04 7.15 6.85 1rwuA12 TYR 55 HE2 0.00 -0.04 -0.13 -0.04 6.85 6.64 1rwuA12 HIS 56 H -0.32 0.78 0.24 -0.55 8.41 8.57 1rwuA12 HIS 56 HA 0.05 0.14 0.82 -0.75 4.63 4.88 1rwuA12 HIS 56 HB2 -0.01 0.02 -0.02 -0.04 3.26 3.21 1rwuA12 HIS 56 HB3 -0.05 -0.06 -0.37 -0.04 3.20 2.68 1rwuA12 HIS 56 HD2 -0.02 -0.02 -0.14 -0.04 6.97 6.74 1rwuA12 HIS 56 HE1 -0.11 0.08 -0.12 -0.04 7.75 7.55 1rwuA12 SER 57 H -0.01 0.46 0.30 -0.55 8.46 8.67 1rwuA12 SER 57 HA -0.26 0.14 1.01 -0.75 4.49 4.62 1rwuA12 SER 57 HB2 0.02 0.02 0.20 -0.04 3.95 4.15 1rwuA12 SER 57 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.89 1rwuA12 VAL 58 H -0.22 0.55 0.04 -0.55 8.24 8.07 1rwuA12 VAL 58 HA -0.01 0.47 0.72 -0.75 4.13 4.55 1rwuA12 VAL 58 HB 0.03 -0.08 -0.46 -0.04 2.12 1.57 1rwuA12 VAL 58 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.67 1rwuA12 VAL 58 HG23 0.01 0.07 -0.09 -0.04 0.95 0.90 1rwuA12 SER 59 H 0.01 0.54 0.19 -0.55 8.46 8.66 1rwuA12 SER 59 HA 0.02 0.10 0.93 -0.75 4.49 4.78 1rwuA12 SER 59 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 1rwuA12 SER 59 HB3 0.03 -0.05 0.28 -0.04 3.93 4.15 1rwuA12 ILE 60 H 0.06 0.18 0.15 -0.55 8.25 8.09 1rwuA12 ILE 60 HA 0.06 0.11 0.67 -0.75 4.18 4.27 1rwuA12 ILE 60 HB 0.06 -0.07 -0.07 -0.04 1.89 1.78 1rwuA12 ILE 60 HG12 0.02 0.11 -0.44 -0.04 1.49 1.13 1rwuA12 ILE 60 HG13 0.06 -0.02 -0.29 -0.04 1.21 0.92 1rwuA12 ILE 60 HG23 0.10 0.02 -0.11 -0.04 0.93 0.91 1rwuA12 ILE 60 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.74 1rwuA12 THR 61 H 0.08 0.41 0.23 -0.55 8.28 8.45 1rwuA12 THR 61 HA 0.02 0.09 0.74 -0.75 4.39 4.49 1rwuA12 THR 61 HB 0.18 -0.02 0.21 -0.04 4.32 4.66 1rwuA12 THR 61 HG23 0.13 -0.01 -0.07 -0.04 1.22 1.23 1rwuA12 ILE 62 H -0.15 0.28 0.19 -0.55 8.25 8.02 1rwuA12 ILE 62 HA -1.64 0.12 0.55 -0.75 4.18 2.46 1rwuA12 ILE 62 HB -0.27 0.12 -0.34 -0.04 1.89 1.37 1rwuA12 ILE 62 HG12 -0.19 -0.09 -0.34 -0.04 1.49 0.83 1rwuA12 ILE 62 HG13 -0.36 0.05 -0.01 -0.04 1.21 0.85 1rwuA12 ILE 62 HG23 -0.20 0.01 0.00 -0.04 0.93 0.70 1rwuA12 ILE 62 HD13 -0.16 -0.01 -0.11 -0.04 0.88 0.56 1rwuA12 ASN 63 H -0.72 0.26 0.06 -0.55 8.53 7.60 1rwuA12 ASN 63 HA -0.12 0.20 1.00 -0.75 4.76 5.08 1rwuA12 ASN 63 HB2 -0.02 -0.03 -0.13 -0.04 2.88 2.66 1rwuA12 ASN 63 HB3 0.06 0.02 0.10 -0.04 2.79 2.93 1rwuA12 ASN 63 HD21 -0.13 0.08 -0.40 -0.04 7.03 6.53 1rwuA12 ASN 63 HD22 -0.07 -0.06 -0.21 -0.04 7.74 7.36 1rwuA12 ALA 64 H 0.16 0.42 0.22 -0.55 8.40 8.65 1rwuA12 ALA 64 HA 0.07 0.22 0.93 -0.75 4.34 4.80 1rwuA12 ALA 64 HB3 0.17 0.01 0.03 -0.04 1.41 1.58 1rwuA12 THR 65 H 0.07 0.22 0.10 -0.55 8.28 8.13 1rwuA12 THR 65 HA -0.01 0.21 -0.10 -0.75 4.39 3.75 1rwuA12 THR 65 HB 0.05 0.03 -0.28 -0.04 4.32 4.09 1rwuA12 THR 65 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 1rwuA12 HIS 66 H 0.22 0.03 -0.40 -0.55 8.41 7.71 1rwuA12 HIS 66 HA 0.11 0.21 0.90 -0.75 4.63 5.10 1rwuA12 HIS 66 HB2 0.05 0.14 -0.16 -0.04 3.26 3.26 1rwuA12 HIS 66 HB3 0.03 -0.09 -0.01 -0.04 3.20 3.09 1rwuA12 HIS 66 HD2 -0.00 0.01 -0.13 -0.04 6.97 6.80 1rwuA12 HIS 66 HE1 0.03 -0.02 -0.34 -0.04 7.75 7.38 1rwuA12 ILE 67 H -0.49 0.10 0.14 -0.55 8.25 7.45 1rwuA12 ILE 67 HA -0.08 0.20 0.39 -0.75 4.18 3.93 1rwuA12 ILE 67 HB -0.28 -0.17 0.09 -0.04 1.89 1.48 1rwuA12 ILE 67 HG12 0.10 0.04 -0.26 -0.04 1.49 1.34 1rwuA12 ILE 67 HG13 0.03 -0.02 -0.84 -0.04 1.21 0.34 1rwuA12 ILE 67 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.63 1rwuA12 ILE 67 HD13 0.26 0.04 -0.28 -0.04 0.88 0.86 1rwuA12 GLU 68 H -0.68 0.06 -0.02 -0.55 8.60 7.42 1rwuA12 GLU 68 HA -0.10 0.11 0.36 -0.75 4.29 3.92 1rwuA12 GLU 68 HB2 -0.05 -0.07 0.09 -0.04 2.09 2.03 1rwuA12 GLU 68 HB3 0.17 0.08 -0.10 -0.04 1.99 2.11 1rwuA12 GLU 68 HG2 -0.01 0.01 0.03 -0.04 2.34 2.32 1rwuA12 GLU 68 HG3 0.06 0.05 0.00 -0.04 2.34 2.41 1rwuA12 GLN 69 H -0.01 0.02 -0.78 -0.55 8.47 7.16 1rwuA12 GLN 69 HA -0.03 0.10 0.32 -0.75 4.36 3.99 1rwuA12 GLN 69 HB2 0.13 -0.07 0.01 -0.04 2.15 2.18 1rwuA12 GLN 69 HB3 -0.03 0.05 0.01 -0.04 2.02 2.01 1rwuA12 GLN 69 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.40 1rwuA12 GLN 69 HG3 0.10 -0.01 -0.02 -0.04 2.39 2.42 1rwuA12 GLN 69 HE21 0.05 0.02 -0.11 -0.04 6.97 6.89 1rwuA12 GLN 69 HE22 0.08 0.09 -0.03 -0.04 7.69 7.79 1rwuA12 VAL 70 H -0.35 0.30 -0.11 -0.55 8.24 7.53 1rwuA12 VAL 70 HA -0.32 0.06 0.29 -0.75 4.13 3.40 1rwuA12 VAL 70 HB -0.81 0.01 0.07 -0.04 2.12 1.36 1rwuA12 VAL 70 HG13 -0.98 0.07 -0.05 -0.04 0.97 -0.03 1rwuA12 VAL 70 HG23 -1.13 0.00 -0.06 -0.04 0.95 -0.28 1rwuA12 GLU 71 H -0.22 0.16 -0.65 -0.55 8.60 7.35 1rwuA12 GLU 71 HA 0.09 0.05 0.40 -0.75 4.29 4.07 1rwuA12 GLU 71 HB2 -0.07 0.01 0.14 -0.04 2.09 2.12 1rwuA12 GLU 71 HB3 0.02 0.02 -0.03 -0.04 1.99 1.95 1rwuA12 GLU 71 HG2 0.02 0.00 -0.02 -0.04 2.34 2.31 1rwuA12 GLU 71 HG3 0.05 0.01 -0.03 -0.04 2.34 2.32 1rwuA12 THR 72 H -0.08 0.58 -0.03 -0.55 8.28 8.20 1rwuA12 THR 72 HA -0.05 0.02 0.38 -0.75 4.39 3.98 1rwuA12 THR 72 HB -0.17 0.11 0.15 -0.04 4.32 4.37 1rwuA12 THR 72 HG23 -0.06 -0.01 -0.07 -0.04 1.22 1.05 1rwuA12 LEU 73 H -0.18 0.49 -0.24 -0.55 8.37 7.89 1rwuA12 LEU 73 HA -0.13 0.04 0.33 -0.75 4.35 3.83 1rwuA12 LEU 73 HB2 -0.18 0.06 0.05 -0.04 1.64 1.52 1rwuA12 LEU 73 HB3 -0.09 -0.01 -0.13 -0.04 1.64 1.37 1rwuA12 LEU 73 HG -0.16 0.02 -0.11 -0.04 1.64 1.35 1rwuA12 LEU 73 HD13 -0.71 0.08 -0.07 -0.04 0.93 0.18 1rwuA12 LEU 73 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.64 1rwuA12 TYR 74 H 0.04 0.40 -0.40 -0.55 8.29 7.78 1rwuA12 TYR 74 HA -0.02 -0.02 0.32 -0.75 4.56 4.09 1rwuA12 TYR 74 HB2 0.03 -0.08 0.05 -0.04 3.06 3.02 1rwuA12 TYR 74 HB3 -0.03 0.19 0.22 -0.04 2.98 3.31 1rwuA12 TYR 74 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 1rwuA12 TYR 74 HE2 0.01 -0.02 -0.20 -0.04 6.85 6.60 1rwuA12 GLU 75 H -0.22 0.46 -0.21 -0.55 8.60 8.08 1rwuA12 GLU 75 HA -0.69 0.11 0.27 -0.75 4.29 3.23 1rwuA12 GLU 75 HB2 -0.19 0.08 0.12 -0.04 2.09 2.06 1rwuA12 GLU 75 HB3 -0.15 0.02 -0.07 -0.04 1.99 1.74 1rwuA12 GLU 75 HG2 -0.37 -0.01 -0.00 -0.04 2.34 1.92 1rwuA12 GLU 75 HG3 -0.12 -0.06 -0.01 -0.04 2.34 2.11 1rwuA12 GLU 76 H -0.12 0.38 -0.39 -0.55 8.60 7.92 1rwuA12 GLU 76 HA -0.05 0.01 0.34 -0.75 4.29 3.83 1rwuA12 GLU 76 HB2 -0.04 0.11 0.19 -0.04 2.09 2.31 1rwuA12 GLU 76 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.88 1rwuA12 GLU 76 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.25 1rwuA12 GLU 76 HG3 -0.04 0.09 -0.00 -0.04 2.34 2.35 1rwuA12 LEU 77 H -0.05 0.54 -0.20 -0.55 8.37 8.12 1rwuA12 LEU 77 HA -0.00 -0.00 0.49 -0.75 4.35 4.08 1rwuA12 LEU 77 HB2 0.03 -0.10 -0.13 -0.04 1.64 1.40 1rwuA12 LEU 77 HB3 0.02 0.12 -0.02 -0.04 1.64 1.72 1rwuA12 LEU 77 HG 0.05 0.25 -0.05 -0.04 1.64 1.85 1rwuA12 LEU 77 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.73 1rwuA12 LEU 77 HD23 0.11 -0.03 -0.08 -0.04 0.89 0.86 1rwuA12 GLY 78 H -0.14 0.60 -0.28 -0.55 8.43 8.07 1rwuA12 GLY 78 HA2 -0.01 0.03 0.74 -0.51 4.01 4.27 1rwuA12 GLY 78 HA3 -0.08 -0.02 0.30 -0.51 4.01 3.71 1rwuA12 LYS 79 H -0.05 0.20 -0.51 -0.55 8.42 7.50 1rwuA12 LYS 79 HA -0.08 0.16 0.75 -0.75 4.32 4.39 1rwuA12 LYS 79 HB2 -0.07 0.26 0.02 -0.04 1.87 2.05 1rwuA12 LYS 79 HB3 -0.04 -0.11 -0.03 -0.04 1.79 1.57 1rwuA12 LYS 79 HG2 -0.04 -0.10 0.08 -0.04 1.46 1.36 1rwuA12 LYS 79 HG3 -0.07 0.03 0.05 -0.04 1.46 1.42 1rwuA12 LYS 79 HD2 -0.04 0.07 0.01 -0.04 1.69 1.68 1rwuA12 LYS 79 HD3 -0.03 -0.09 -0.01 -0.04 1.68 1.51 1rwuA12 LYS 79 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.79 1rwuA12 LYS 79 HE3 -0.08 0.07 -0.18 -0.04 2.99 2.77 1rwuA12 ILE 80 H -0.02 0.03 -0.18 -0.55 8.25 7.53 1rwuA12 ILE 80 HA -0.01 0.03 0.42 -0.75 4.18 3.86 1rwuA12 ILE 80 HB -0.01 0.08 -0.07 -0.04 1.89 1.86 1rwuA12 ILE 80 HG12 -0.01 -0.06 0.00 -0.04 1.49 1.38 1rwuA12 ILE 80 HG13 -0.01 0.00 -0.00 -0.04 1.21 1.16 1rwuA12 ILE 80 HG23 -0.01 -0.06 0.05 -0.04 0.93 0.88 1rwuA12 ILE 80 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1rwuA12 ASP 81 H -0.01 0.06 0.16 -0.55 8.40 8.07 1rwuA12 ASP 81 HA -0.00 0.13 0.39 -0.75 4.63 4.39 1rwuA12 ASP 81 HB2 -0.00 -0.00 0.15 -0.04 2.71 2.82 1rwuA12 ASP 81 HB3 -0.00 -0.05 0.04 -0.04 2.70 2.65 1rwuA12 ILE 82 H -0.00 -0.11 -0.41 -0.55 8.25 7.18 1rwuA12 ILE 82 HA 0.01 0.03 0.37 -0.75 4.18 3.83 1rwuA12 ILE 82 HB -0.00 0.01 -0.12 -0.04 1.89 1.74 1rwuA12 ILE 82 HG12 -0.01 -0.11 0.01 -0.04 1.49 1.34 1rwuA12 ILE 82 HG13 -0.02 0.05 -0.01 -0.04 1.21 1.20 1rwuA12 ILE 82 HG23 -0.00 0.03 -0.00 -0.04 0.93 0.91 1rwuA12 ILE 82 HD13 0.00 0.01 -0.04 -0.04 0.88 0.80 1rwuA12 VAL 83 H 0.03 0.03 0.13 -0.55 8.24 7.88 1rwuA12 VAL 83 HA 0.04 0.11 0.43 -0.75 4.13 3.96 1rwuA12 VAL 83 HB 0.06 -0.15 0.25 -0.04 2.12 2.24 1rwuA12 VAL 83 HG13 0.11 0.03 -0.12 -0.04 0.97 0.95 1rwuA12 VAL 83 HG23 0.06 0.01 0.08 -0.04 0.95 1.06 1rwuA12 ARG 84 H 0.05 0.24 0.26 -0.55 8.46 8.45 1rwuA12 ARG 84 HA 0.06 0.11 0.90 -0.75 4.34 4.65 1rwuA12 ARG 84 HB2 0.07 -0.06 0.05 -0.04 1.90 1.91 1rwuA12 ARG 84 HB3 0.03 -0.02 -0.15 -0.04 1.80 1.63 1rwuA12 ARG 84 HG2 0.05 -0.15 0.26 -0.04 1.67 1.80 1rwuA12 ARG 84 HG3 -0.02 0.15 0.07 -0.04 1.67 1.84 1rwuA12 ARG 84 HD2 -0.03 -0.11 -0.33 -0.04 3.22 2.72 1rwuA12 ARG 84 HD3 0.01 0.32 -0.02 -0.04 3.22 3.49 1rwuA12 MET 85 H 0.10 0.39 0.28 -0.55 8.47 8.69 1rwuA12 MET 85 HA 0.17 0.11 0.74 -0.75 4.52 4.78 1rwuA12 MET 85 HB2 0.07 0.02 -0.18 -0.04 2.15 2.01 1rwuA12 MET 85 HB3 0.01 -0.06 -0.04 -0.04 2.03 1.90 1rwuA12 MET 85 HG2 0.02 -0.03 0.12 -0.04 2.63 2.69 1rwuA12 MET 85 HG3 0.08 0.20 0.10 -0.04 2.56 2.91 1rwuA12 MET 85 HE3 0.07 0.00 -0.06 -0.04 2.10 2.07 1rwuA12 VAL 86 H -0.25 0.25 0.23 -0.55 8.24 7.92 1rwuA12 VAL 86 HA -0.12 0.25 0.88 -0.75 4.13 4.39 1rwuA12 VAL 86 HB -0.54 0.06 -0.26 -0.04 2.12 1.34 1rwuA12 VAL 86 HG13 -1.04 0.01 -0.12 -0.04 0.97 -0.22 1rwuA12 VAL 86 HG23 0.04 -0.04 -0.12 -0.04 0.95 0.79 1rwuA12 LEU 87 H -0.18 0.01 0.10 -0.55 8.37 7.75 1rwuA12 LEU 87 HA -0.22 0.21 0.57 -0.75 4.35 4.15 1rwuA12 LEU 87 HB2 -0.12 0.07 0.06 -0.04 1.64 1.61 1rwuA12 LEU 87 HB3 -0.16 -0.21 0.24 -0.04 1.64 1.47 1rwuA12 LEU 87 HG -0.21 0.02 0.09 -0.04 1.64 1.50 1rwuA12 LEU 87 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 1rwuA12 LEU 87 HD23 -0.18 -0.05 0.06 -0.04 0.89 0.68