============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 4 0.900 -13.490 27.150 0.809 -99.200 -91.000 PHE 14 1.000 -1.992 10.289 9.760 -99.200 -91.000 TYR 25 0.840 -11.465 -2.483 8.865 -99.200 -91.000 HIS 29 0.900 -12.420 -0.543 11.558 -99.200 -91.000 TYR 53 0.840 1.675 6.444 11.679 -99.200 -91.000 TYR 55 0.840 -4.365 -1.815 13.462 -99.200 -91.000 PHE 74 1.000 3.615 0.612 -0.285 -99.200 -91.000 HIS 76 0.900 8.972 7.975 3.679 -99.200 -91.000 TRP 87 1.040 -6.289 3.604 18.535 -99.200 -91.000 TRP6 87 1.020 -4.829 5.301 17.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k9rA1 SER 20 HA 0.01 -0.07 0.19 -0.75 4.49 3.87 3k9rA1 SER 20 HB2 0.02 -0.03 -0.01 -0.04 3.95 3.89 3k9rA1 SER 20 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 3k9rA1 ASP 21 H 0.03 0.10 0.10 -0.55 8.40 8.07 3k9rA1 ASP 21 HA 0.05 0.09 0.56 -0.75 4.63 4.59 3k9rA1 ASP 21 HB2 0.04 -0.02 0.19 -0.04 2.71 2.89 3k9rA1 ASP 21 HB3 0.09 -0.06 0.09 -0.04 2.70 2.77 3k9rA1 ALA 22 H 0.06 0.22 0.24 -0.55 8.40 8.37 3k9rA1 ALA 22 HA 0.02 0.10 0.36 -0.75 4.34 4.06 3k9rA1 ALA 22 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 3k9rA1 HIS 23 H 0.22 0.07 -0.34 -0.55 8.41 7.82 3k9rA1 HIS 23 HA 0.00 0.08 0.35 -0.75 4.63 4.31 3k9rA1 HIS 23 HB2 0.00 -0.04 0.04 -0.04 3.26 3.23 3k9rA1 HIS 23 HB3 0.00 0.07 -0.05 -0.04 3.20 3.18 3k9rA1 HIS 23 HD2 0.00 0.04 0.00 -0.04 6.97 6.97 3k9rA1 HIS 23 HE1 0.00 0.02 0.01 -0.04 7.75 7.73 3k9rA1 VAL 24 H 0.10 0.31 -0.22 -0.55 8.24 7.88 3k9rA1 VAL 24 HA 0.05 0.06 0.36 -0.75 4.13 3.84 3k9rA1 VAL 24 HB 0.03 0.04 0.08 -0.04 2.12 2.23 3k9rA1 VAL 24 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 3k9rA1 VAL 24 HG23 0.04 -0.00 0.08 -0.04 0.95 1.03 3k9rA1 LEU 25 H 0.02 0.16 -0.14 -0.55 8.37 7.86 3k9rA1 LEU 25 HA 0.01 0.06 0.39 -0.75 4.35 4.05 3k9rA1 LEU 25 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 3k9rA1 LEU 25 HB3 -0.00 0.06 0.12 -0.04 1.64 1.78 3k9rA1 LEU 25 HG -0.01 0.01 -0.14 -0.04 1.64 1.45 3k9rA1 LEU 25 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 3k9rA1 LEU 25 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 3k9rA1 LYS 26 H -0.01 0.70 -0.05 -0.55 8.42 8.51 3k9rA1 LYS 26 HA -0.02 0.01 0.43 -0.75 4.32 3.99 3k9rA1 LYS 26 HB2 -0.07 -0.05 0.06 -0.04 1.87 1.77 3k9rA1 LYS 26 HB3 -0.05 0.05 0.12 -0.04 1.79 1.87 3k9rA1 LYS 26 HG2 -0.02 0.05 -0.21 -0.04 1.46 1.24 3k9rA1 LYS 26 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 3k9rA1 LYS 26 HD2 -0.10 -0.04 -0.02 -0.04 1.69 1.49 3k9rA1 LYS 26 HD3 -0.10 -0.03 -0.03 -0.04 1.68 1.48 3k9rA1 LYS 26 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3k9rA1 LYS 26 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 3k9rA1 SER 27 H 0.02 0.55 -0.24 -0.55 8.46 8.25 3k9rA1 SER 27 HA 0.02 -0.02 0.38 -0.75 4.49 4.11 3k9rA1 SER 27 HB2 0.03 0.20 0.22 -0.04 3.95 4.36 3k9rA1 SER 27 HB3 0.03 -0.08 0.03 -0.04 3.93 3.87 3k9rA1 ARG 28 H 0.01 0.33 -0.16 -0.55 8.46 8.10 3k9rA1 ARG 28 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 3k9rA1 ARG 28 HB2 0.00 0.09 0.16 -0.04 1.90 2.11 3k9rA1 ARG 28 HB3 0.01 -0.03 0.02 -0.04 1.80 1.75 3k9rA1 ARG 28 HG2 0.02 0.21 -0.02 -0.04 1.67 1.83 3k9rA1 ARG 28 HG3 0.01 -0.08 -0.03 -0.04 1.67 1.53 3k9rA1 ARG 28 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3k9rA1 ARG 28 HD3 0.02 -0.08 -0.03 -0.04 3.22 3.09 3k9rA1 LEU 29 H -0.00 0.55 -0.14 -0.55 8.37 8.23 3k9rA1 LEU 29 HA -0.02 0.05 0.31 -0.75 4.35 3.94 3k9rA1 LEU 29 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 3k9rA1 LEU 29 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.61 3k9rA1 LEU 29 HG -0.02 0.07 0.03 -0.04 1.64 1.68 3k9rA1 LEU 29 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.81 3k9rA1 LEU 29 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 3k9rA1 GLU 33 HA 0.07 -0.23 -0.07 -0.75 4.29 3.30 3k9rA1 PRO 34 HA 0.04 0.01 0.26 -0.51 4.44 4.25 3k9rA1 PRO 34 HB2 0.04 -0.01 0.11 -0.04 2.28 2.37 3k9rA1 PRO 34 HB3 0.02 -0.03 0.11 -0.04 2.02 2.09 3k9rA1 PRO 34 HG2 0.06 0.11 -0.03 -0.04 2.03 2.13 3k9rA1 PRO 34 HG3 0.00 -0.03 0.08 -0.04 2.03 2.04 3k9rA1 PRO 34 HD2 0.06 0.12 0.32 -0.04 3.68 4.14 3k9rA1 PRO 34 HD3 0.03 0.01 0.22 -0.04 3.65 3.87 3k9rA1 ALA 35 H 0.03 0.01 0.12 -0.55 8.40 8.01 3k9rA1 ALA 35 HA -0.07 0.14 0.44 -0.75 4.34 4.10 3k9rA1 ALA 35 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 3k9rA1 PHE 36 H -0.31 0.30 0.28 -0.55 8.34 8.06 3k9rA1 PHE 36 HA 0.07 0.24 0.69 -0.75 4.62 4.87 3k9rA1 PHE 36 HB2 0.27 -0.04 -0.01 -0.04 3.15 3.32 3k9rA1 PHE 36 HB3 0.15 0.11 -0.16 -0.04 3.06 3.12 3k9rA1 PHE 36 HD2 0.15 0.09 -0.33 -0.04 7.28 7.15 3k9rA1 PHE 36 HE2 0.04 0.02 -0.09 -0.04 7.38 7.31 3k9rA1 PHE 36 HZ 0.04 -0.01 -0.05 -0.04 7.32 7.26 3k9rA1 THR 37 H 0.29 0.63 0.34 -0.55 8.28 8.99 3k9rA1 THR 37 HA 0.13 0.20 0.90 -0.75 4.39 4.86 3k9rA1 THR 37 HB 0.07 -0.04 -0.01 -0.04 4.32 4.30 3k9rA1 THR 37 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 3k9rA1 ILE 38 H 0.15 0.30 0.11 -0.55 8.25 8.25 3k9rA1 ILE 38 HA 0.18 0.20 1.01 -0.75 4.18 4.81 3k9rA1 ILE 38 HB 0.09 0.03 -0.07 -0.04 1.89 1.91 3k9rA1 ILE 38 HG12 0.07 -0.01 -0.15 -0.04 1.49 1.36 3k9rA1 ILE 38 HG13 0.31 -0.01 -0.21 -0.04 1.21 1.25 3k9rA1 ILE 38 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 3k9rA1 ILE 38 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.63 3k9rA1 LEU 39 H 0.02 0.82 0.40 -0.55 8.37 9.06 3k9rA1 LEU 39 HA -0.10 0.22 1.00 -0.75 4.35 4.72 3k9rA1 LEU 39 HB2 -0.11 -0.08 0.06 -0.04 1.64 1.47 3k9rA1 LEU 39 HB3 -0.15 -0.03 -0.10 -0.04 1.64 1.32 3k9rA1 LEU 39 HG -0.05 0.03 -0.34 -0.04 1.64 1.23 3k9rA1 LEU 39 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.53 3k9rA1 LEU 39 HD23 -0.08 0.06 -0.15 -0.04 0.89 0.67 3k9rA1 ASP 40 H -0.21 0.34 0.20 -0.55 8.40 8.18 3k9rA1 ASP 40 HA -1.05 0.15 0.89 -0.75 4.63 3.86 3k9rA1 ASP 40 HB2 -0.06 0.05 0.07 -0.04 2.71 2.72 3k9rA1 ASP 40 HB3 -0.07 0.09 0.19 -0.04 2.70 2.87 3k9rA1 VAL 41 H -0.33 0.47 0.27 -0.55 8.24 8.10 3k9rA1 VAL 41 HA -0.15 0.29 0.78 -0.75 4.13 4.30 3k9rA1 VAL 41 HB -0.09 -0.12 0.13 -0.04 2.12 2.00 3k9rA1 VAL 41 HG13 -0.15 0.05 -0.16 -0.04 0.97 0.67 3k9rA1 VAL 41 HG23 -0.09 0.03 -0.11 -0.04 0.95 0.75 3k9rA1 ARG 42 H -0.12 0.12 -0.14 -0.55 8.46 7.77 3k9rA1 ARG 42 HA -0.02 -0.04 0.52 -0.75 4.34 4.05 3k9rA1 ARG 42 HB2 0.05 0.16 -0.02 -0.04 1.90 2.05 3k9rA1 ARG 42 HB3 0.04 -0.05 0.15 -0.04 1.80 1.89 3k9rA1 ARG 42 HG2 0.04 -0.20 0.03 -0.04 1.67 1.50 3k9rA1 ARG 42 HG3 0.00 -0.03 0.01 -0.04 1.67 1.62 3k9rA1 ARG 42 HD2 0.09 0.03 -0.04 -0.04 3.22 3.27 3k9rA1 ARG 42 HD3 0.16 0.04 -0.27 -0.04 3.22 3.11 3k9rA1 ASP 43 H 0.01 0.06 0.18 -0.55 8.40 8.10 3k9rA1 ASP 43 HA -0.02 0.10 0.47 -0.75 4.63 4.43 3k9rA1 ASP 43 HB2 0.02 -0.02 0.16 -0.04 2.71 2.82 3k9rA1 ASP 43 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 3k9rA1 ARG 44 H -0.02 0.17 0.17 -0.55 8.46 8.23 3k9rA1 ARG 44 HA -0.01 0.19 0.37 -0.75 4.34 4.14 3k9rA1 ARG 44 HB2 -0.06 0.09 0.09 -0.04 1.90 1.98 3k9rA1 ARG 44 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.79 3k9rA1 ARG 44 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.60 3k9rA1 ARG 44 HG3 0.04 -0.03 -0.26 -0.04 1.67 1.38 3k9rA1 ARG 44 HD2 -0.16 -0.02 0.04 -0.04 3.22 3.03 3k9rA1 ARG 44 HD3 -0.13 0.08 -0.01 -0.04 3.22 3.12 3k9rA1 SER 45 H 0.03 0.04 -0.15 -0.55 8.46 7.84 3k9rA1 SER 45 HA 0.06 0.15 0.41 -0.75 4.49 4.36 3k9rA1 SER 45 HB2 0.03 0.08 -0.00 -0.04 3.95 4.02 3k9rA1 SER 45 HB3 0.03 0.05 0.07 -0.04 3.93 4.03 3k9rA1 THR 46 H 0.06 0.01 -0.41 -0.55 8.28 7.39 3k9rA1 THR 46 HA 0.06 0.08 0.39 -0.75 4.39 4.17 3k9rA1 THR 46 HB 0.08 0.15 0.05 -0.04 4.32 4.56 3k9rA1 THR 46 HG23 0.08 0.02 -0.07 -0.04 1.22 1.20 3k9rA1 TYR 47 H 0.18 0.42 -0.19 -0.55 8.29 8.15 3k9rA1 TYR 47 HA 0.11 0.07 0.27 -0.75 4.56 4.25 3k9rA1 TYR 47 HB2 -0.05 -0.05 -0.02 -0.04 3.06 2.90 3k9rA1 TYR 47 HB3 -0.04 0.13 0.13 -0.04 2.98 3.16 3k9rA1 TYR 47 HD2 -0.11 -0.09 -0.14 -0.04 7.15 6.77 3k9rA1 TYR 47 HE2 -0.30 -0.04 -0.28 -0.04 6.85 6.19 3k9rA1 ASN 48 H 0.18 0.39 -0.32 -0.55 8.53 8.22 3k9rA1 ASN 48 HA 0.09 0.04 0.36 -0.75 4.76 4.49 3k9rA1 ASN 48 HB2 0.08 0.08 0.11 -0.04 2.88 3.11 3k9rA1 ASN 48 HB3 0.07 -0.05 0.04 -0.04 2.79 2.80 3k9rA1 ASN 48 HD21 0.07 -0.05 -0.10 -0.04 7.03 6.91 3k9rA1 ASN 48 HD22 0.07 -0.08 -0.05 -0.04 7.74 7.64 3k9rA1 ASP 49 H 0.06 0.34 -0.38 -0.55 8.40 7.87 3k9rA1 ASP 49 HA 0.01 0.01 0.54 -0.75 4.63 4.44 3k9rA1 ASP 49 HB2 0.04 0.15 0.14 -0.04 2.71 2.99 3k9rA1 ASP 49 HB3 0.02 -0.07 0.09 -0.04 2.70 2.70 3k9rA1 GLY 50 H 0.02 0.35 -0.44 -0.55 8.43 7.82 3k9rA1 GLY 50 HA2 -0.18 0.22 0.40 -0.51 4.01 3.94 3k9rA1 GLY 50 HA3 -0.05 0.00 0.59 -0.51 4.01 4.04 3k9rA1 HIS 51 H -0.50 0.61 0.40 -0.55 8.41 8.37 3k9rA1 HIS 51 HA 0.03 -0.02 0.67 -0.75 4.63 4.55 3k9rA1 HIS 51 HB2 0.05 -0.07 0.09 -0.04 3.26 3.29 3k9rA1 HIS 51 HB3 -0.22 -0.02 -0.02 -0.04 3.20 2.90 3k9rA1 HIS 51 HD2 -0.08 0.27 -0.22 -0.04 6.97 6.90 3k9rA1 HIS 51 HE1 -0.40 -0.12 -0.23 -0.04 7.75 6.96 3k9rA1 ILE 52 H 0.09 0.01 0.07 -0.55 8.25 7.87 3k9rA1 ILE 52 HA -0.24 0.28 0.36 -0.75 4.18 3.82 3k9rA1 ILE 52 HB -0.21 -0.07 0.04 -0.04 1.89 1.61 3k9rA1 ILE 52 HG12 -1.30 0.11 -0.06 -0.04 1.49 0.20 3k9rA1 ILE 52 HG13 -0.86 -0.14 -0.01 -0.04 1.21 0.16 3k9rA1 ILE 52 HG23 -1.02 0.05 -0.03 -0.04 0.93 -0.10 3k9rA1 ILE 52 HD13 -1.20 -0.00 -0.15 -0.04 0.88 -0.51 3k9rA1 GLY 54 HA2 0.09 -0.04 0.27 -0.51 4.01 3.82 3k9rA1 GLY 54 HA3 0.09 -0.07 0.10 -0.51 4.01 3.62 3k9rA1 ALA 55 H 0.16 0.57 -0.62 -0.55 8.40 7.95 3k9rA1 ALA 55 HA 0.10 0.13 0.28 -0.75 4.34 4.09 3k9rA1 ALA 55 HB3 0.22 -0.06 -0.00 -0.04 1.41 1.52 3k9rA1 ALA 57 HA -0.61 0.04 0.19 -0.75 4.34 3.21 3k9rA1 ALA 57 HB3 -1.16 -0.02 0.01 -0.04 1.41 0.20 3k9rA1 PRO 59 HA -0.08 0.24 0.15 -0.51 4.44 4.24 3k9rA1 PRO 59 HB2 -0.06 -0.10 0.05 -0.04 2.28 2.12 3k9rA1 PRO 59 HB3 -0.05 -0.12 -0.00 -0.04 2.02 1.81 3k9rA1 PRO 59 HG2 -0.08 -0.07 -0.01 -0.04 2.03 1.83 3k9rA1 PRO 59 HG3 -0.09 0.13 -0.04 -0.04 2.03 1.99 3k9rA1 PRO 59 HD2 -0.11 0.02 0.25 -0.04 3.68 3.80 3k9rA1 PRO 59 HD3 -0.19 0.02 -3.24 -0.04 3.65 0.20 3k9rA1 ILE 60 H -0.06 0.54 0.25 -0.55 8.25 8.42 3k9rA1 ILE 60 HA -0.06 0.04 0.36 -0.75 4.18 3.77 3k9rA1 ILE 60 HB -0.05 0.04 0.20 -0.04 1.89 2.04 3k9rA1 ILE 60 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.43 3k9rA1 ILE 60 HG13 -0.05 -0.00 0.11 -0.04 1.21 1.23 3k9rA1 ILE 60 HG23 -0.03 -0.00 -0.03 -0.04 0.93 0.83 3k9rA1 ILE 60 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.79 3k9rA1 GLU 61 H -0.04 0.05 -0.34 -0.55 8.60 7.73 3k9rA1 GLU 61 HA -0.02 0.08 0.37 -0.75 4.29 3.97 3k9rA1 GLU 61 HB2 -0.02 0.05 0.07 -0.04 2.09 2.15 3k9rA1 GLU 61 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 3k9rA1 GLU 61 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.19 3k9rA1 GLU 61 HG3 -0.03 0.06 -0.13 -0.04 2.34 2.20 3k9rA1 ASP 62 H -0.04 0.45 -0.16 -0.55 8.40 8.10 3k9rA1 ASP 62 HA -0.02 0.19 0.91 -0.75 4.63 4.95 3k9rA1 ASP 62 HB2 -0.04 0.03 0.04 -0.04 2.71 2.70 3k9rA1 ASP 62 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.76 3k9rA1 LEU 63 H -0.05 0.25 -0.16 -0.55 8.37 7.86 3k9rA1 LEU 63 HA -0.08 0.10 0.26 -0.75 4.35 3.88 3k9rA1 LEU 63 HB2 -0.08 -0.02 -0.06 -0.04 1.64 1.43 3k9rA1 LEU 63 HB3 -0.06 0.04 0.12 -0.04 1.64 1.70 3k9rA1 LEU 63 HG -0.11 0.03 -0.38 -0.04 1.64 1.14 3k9rA1 LEU 63 HD13 -0.15 -0.00 -0.14 -0.04 0.93 0.60 3k9rA1 LEU 63 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.70 3k9rA1 VAL 64 H -0.02 0.16 -0.14 -0.55 8.24 7.68 3k9rA1 VAL 64 HA 0.02 0.08 0.30 -0.75 4.13 3.78 3k9rA1 VAL 64 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 3k9rA1 VAL 64 HG13 0.07 0.03 -0.10 -0.04 0.97 0.93 3k9rA1 VAL 64 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 3k9rA1 ASP 65 H -0.00 0.08 -0.24 -0.55 8.40 7.69 3k9rA1 ASP 65 HA 0.02 0.08 0.41 -0.75 4.63 4.39 3k9rA1 ASP 65 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 3k9rA1 ASP 65 HB3 -0.00 0.02 0.00 -0.04 2.70 2.68 3k9rA1 ARG 66 H -0.02 0.52 -0.13 -0.55 8.46 8.28 3k9rA1 ARG 66 HA -0.01 0.05 0.47 -0.75 4.34 4.10 3k9rA1 ARG 66 HB2 -0.05 0.03 0.06 -0.04 1.90 1.90 3k9rA1 ARG 66 HB3 -0.05 0.02 -0.06 -0.04 1.80 1.67 3k9rA1 ARG 66 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.55 3k9rA1 ARG 66 HG3 -0.04 0.08 0.02 -0.04 1.67 1.69 3k9rA1 ARG 66 HD2 -0.08 0.05 -0.05 -0.04 3.22 3.10 3k9rA1 ARG 66 HD3 -0.07 0.03 -0.00 -0.04 3.22 3.14 3k9rA1 ALA 67 H -0.02 0.70 0.01 -0.55 8.40 8.54 3k9rA1 ALA 67 HA -0.01 0.03 0.38 -0.75 4.34 3.98 3k9rA1 ALA 67 HB3 -0.24 -0.01 -0.01 -0.04 1.41 1.11 3k9rA1 SER 68 H 0.15 0.54 -0.16 -0.55 8.46 8.44 3k9rA1 SER 68 HA 0.23 0.04 0.34 -0.75 4.49 4.35 3k9rA1 SER 68 HB2 0.07 0.03 0.12 -0.04 3.95 4.12 3k9rA1 SER 68 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 3k9rA1 SER 69 H 0.05 0.33 -0.31 -0.55 8.46 7.98 3k9rA1 SER 69 HA 0.02 0.07 0.58 -0.75 4.49 4.41 3k9rA1 SER 69 HB2 0.01 -0.09 0.09 -0.04 3.95 3.91 3k9rA1 SER 69 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 3k9rA1 SER 70 H 0.05 0.34 -0.19 -0.55 8.46 8.11 3k9rA1 SER 70 HA 0.02 0.14 0.91 -0.75 4.49 4.80 3k9rA1 SER 70 HB2 0.00 -0.07 0.06 -0.04 3.95 3.90 3k9rA1 SER 70 HB3 0.00 -0.06 0.02 -0.04 3.93 3.84 3k9rA1 LEU 71 H 0.11 0.56 0.01 -0.55 8.37 8.49 3k9rA1 LEU 71 HA 0.07 0.13 0.95 -0.75 4.35 4.74 3k9rA1 LEU 71 HB2 0.22 0.21 0.05 -0.04 1.64 2.08 3k9rA1 LEU 71 HB3 0.26 0.05 -0.08 -0.04 1.64 1.82 3k9rA1 LEU 71 HG 0.08 -0.03 -0.06 -0.04 1.64 1.58 3k9rA1 LEU 71 HD13 0.03 0.03 -0.26 -0.04 0.93 0.69 3k9rA1 LEU 71 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 3k9rA1 GLU 72 H 0.08 0.09 0.15 -0.55 8.60 8.37 3k9rA1 GLU 72 HA -0.03 0.22 0.77 -0.75 4.29 4.50 3k9rA1 GLU 72 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 3k9rA1 GLU 72 HB3 0.01 0.10 0.05 -0.04 1.99 2.11 3k9rA1 GLU 72 HG2 0.05 -0.28 -0.07 -0.04 2.34 1.99 3k9rA1 GLU 72 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 3k9rA1 LYS 73 H -0.17 0.19 0.12 -0.55 8.42 8.01 3k9rA1 LYS 73 HA -0.50 0.11 0.25 -0.75 4.32 3.43 3k9rA1 LYS 73 HB2 -0.20 -0.04 0.05 -0.04 1.87 1.65 3k9rA1 LYS 73 HB3 -0.32 0.17 0.02 -0.04 1.79 1.62 3k9rA1 LYS 73 HG2 -0.40 -0.01 0.05 -0.04 1.46 1.06 3k9rA1 LYS 73 HG3 -0.29 0.03 -0.00 -0.04 1.46 1.15 3k9rA1 LYS 73 HD2 -0.62 -0.06 -0.55 -0.04 1.69 0.42 3k9rA1 LYS 73 HD3 -2.06 -0.06 -0.23 -0.04 1.68 -0.71 3k9rA1 LYS 73 HE2 -0.50 0.00 -0.11 -0.04 2.99 2.35 3k9rA1 LYS 73 HE3 -0.49 0.04 -0.04 -0.04 2.99 2.46 3k9rA1 SER 74 H 0.01 0.01 -0.40 -0.55 8.46 7.53 3k9rA1 SER 74 HA 0.08 0.13 0.74 -0.75 4.49 4.68 3k9rA1 SER 74 HB2 0.14 0.03 0.04 -0.04 3.95 4.12 3k9rA1 SER 74 HB3 0.05 -0.01 0.02 -0.04 3.93 3.96 3k9rA1 ARG 75 H 0.12 0.25 -0.19 -0.55 8.46 8.09 3k9rA1 ARG 75 HA 0.11 0.01 0.37 -0.75 4.34 4.07 3k9rA1 ARG 75 HB2 0.10 -0.12 0.08 -0.04 1.90 1.92 3k9rA1 ARG 75 HB3 0.17 0.10 0.03 -0.04 1.80 2.05 3k9rA1 ARG 75 HG2 0.09 -0.04 -0.15 -0.04 1.67 1.53 3k9rA1 ARG 75 HG3 0.11 0.20 -0.45 -0.04 1.67 1.49 3k9rA1 ARG 75 HD2 0.06 -0.02 -0.34 -0.04 3.22 2.88 3k9rA1 ARG 75 HD3 0.08 0.05 -0.18 -0.04 3.22 3.14 3k9rA1 ASP 76 H 0.10 0.23 0.21 -0.55 8.40 8.39 3k9rA1 ASP 76 HA 0.07 0.13 0.57 -0.75 4.63 4.64 3k9rA1 ASP 76 HB2 0.16 0.17 0.32 -0.04 2.71 3.31 3k9rA1 ASP 76 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.55 3k9rA1 ILE 77 H -0.06 0.77 0.45 -0.55 8.25 8.86 3k9rA1 ILE 77 HA 0.05 0.26 1.12 -0.75 4.18 4.85 3k9rA1 ILE 77 HB -0.06 -0.05 0.05 -0.04 1.89 1.78 3k9rA1 ILE 77 HG12 0.00 -0.02 -0.20 -0.04 1.49 1.24 3k9rA1 ILE 77 HG13 0.07 0.26 -0.59 -0.04 1.21 0.91 3k9rA1 ILE 77 HG23 -0.10 -0.04 -0.26 -0.04 0.93 0.50 3k9rA1 ILE 77 HD13 -0.15 -0.04 -0.18 -0.04 0.88 0.48 3k9rA1 TYR 78 H 0.18 0.73 0.39 -0.55 8.29 9.04 3k9rA1 TYR 78 HA 0.00 0.22 0.95 -0.75 4.56 4.98 3k9rA1 TYR 78 HB2 0.01 -0.01 0.14 -0.04 3.06 3.16 3k9rA1 TYR 78 HB3 -0.01 -0.05 -0.01 -0.04 2.98 2.86 3k9rA1 TYR 78 HD2 -0.01 -0.00 -0.16 -0.04 7.15 6.93 3k9rA1 TYR 78 HE2 -0.30 0.03 -0.12 -0.04 6.85 6.41 3k9rA1 VAL 79 H 0.08 0.63 0.38 -0.55 8.24 8.78 3k9rA1 VAL 79 HA -0.01 0.35 1.23 -0.75 4.13 4.95 3k9rA1 VAL 79 HB -0.02 -0.02 0.02 -0.04 2.12 2.06 3k9rA1 VAL 79 HG13 -0.08 -0.04 -0.16 -0.04 0.97 0.66 3k9rA1 VAL 79 HG23 -0.09 0.02 -0.24 -0.04 0.95 0.60 3k9rA1 TYR 80 H -0.21 0.59 0.40 -0.55 8.29 8.52 3k9rA1 TYR 80 HA 0.00 0.05 0.75 -0.75 4.56 4.61 3k9rA1 TYR 80 HB2 -0.01 -0.06 0.19 -0.04 3.06 3.14 3k9rA1 TYR 80 HB3 -0.02 0.11 -0.06 -0.04 2.98 2.97 3k9rA1 TYR 80 HD2 -0.05 0.05 -0.17 -0.04 7.15 6.94 3k9rA1 TYR 80 HE2 -0.05 0.07 -0.07 -0.04 6.85 6.76 3k9rA1 GLY 81 H 0.11 0.17 0.13 -0.55 8.43 8.29 3k9rA1 GLY 81 HA2 -0.03 0.12 0.84 -0.51 4.01 4.43 3k9rA1 GLY 81 HA3 0.01 -0.02 0.21 -0.51 4.01 3.69 3k9rA1 ALA 82 H 0.03 0.09 0.13 -0.55 8.40 8.10 3k9rA1 ALA 82 HA 0.08 0.18 0.52 -0.75 4.34 4.37 3k9rA1 ALA 82 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 3k9rA1 GLY 83 H 0.03 -0.03 0.01 -0.55 8.43 7.89 3k9rA1 GLY 83 HA2 0.04 0.32 0.71 -0.51 4.01 4.56 3k9rA1 GLY 83 HA3 0.03 0.03 0.33 -0.51 4.01 3.89 3k9rA1 ASP 84 H 0.02 0.25 0.15 -0.55 8.40 8.28 3k9rA1 ASP 84 HA 0.03 0.11 0.42 -0.75 4.63 4.44 3k9rA1 ASP 84 HB2 0.02 -0.02 0.18 -0.04 2.71 2.85 3k9rA1 ASP 84 HB3 0.02 0.08 0.02 -0.04 2.70 2.78 3k9rA1 GLU 85 H 0.01 0.12 -0.04 -0.55 8.60 8.15 3k9rA1 GLU 85 HA 0.01 0.15 0.39 -0.75 4.29 4.08 3k9rA1 GLU 85 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 3k9rA1 GLU 85 HB3 0.01 -0.07 0.09 -0.04 1.99 1.97 3k9rA1 GLU 85 HG2 0.00 -0.02 -0.33 -0.04 2.34 1.96 3k9rA1 GLU 85 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 3k9rA1 GLN 86 H 0.01 0.03 -0.20 -0.55 8.47 7.77 3k9rA1 GLN 86 HA -0.00 0.16 0.42 -0.75 4.36 4.18 3k9rA1 GLN 86 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 3k9rA1 GLN 86 HB3 0.01 -0.18 0.09 -0.04 2.02 1.90 3k9rA1 GLN 86 HG2 -0.02 0.04 -0.05 -0.04 2.40 2.33 3k9rA1 GLN 86 HG3 -0.01 0.09 0.07 -0.04 2.39 2.50 3k9rA1 GLN 86 HE21 -0.01 -0.03 0.08 -0.04 6.97 6.98 3k9rA1 GLN 86 HE22 -0.01 0.07 0.05 -0.04 7.69 7.76 3k9rA1 THR 87 H 0.02 0.43 -0.26 -0.55 8.28 7.92 3k9rA1 THR 87 HA 0.00 0.01 0.37 -0.75 4.39 4.02 3k9rA1 THR 87 HB 0.03 0.12 0.14 -0.04 4.32 4.57 3k9rA1 THR 87 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 3k9rA1 SER 88 H 0.01 0.65 0.01 -0.55 8.46 8.59 3k9rA1 SER 88 HA 0.01 0.04 0.40 -0.75 4.49 4.18 3k9rA1 SER 88 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 3k9rA1 SER 88 HB3 0.01 -0.00 0.11 -0.04 3.93 4.00 3k9rA1 GLN 89 H -0.00 0.50 -0.25 -0.55 8.47 8.17 3k9rA1 GLN 89 HA -0.00 0.05 0.42 -0.75 4.36 4.07 3k9rA1 GLN 89 HB2 -0.00 0.00 0.10 -0.04 2.15 2.20 3k9rA1 GLN 89 HB3 -0.01 0.02 0.19 -0.04 2.02 2.18 3k9rA1 GLN 89 HG2 -0.02 0.01 -0.34 -0.04 2.40 2.01 3k9rA1 GLN 89 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 3k9rA1 GLN 89 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 3k9rA1 GLN 89 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 3k9rA1 ALA 90 H -0.02 0.47 -0.20 -0.55 8.40 8.11 3k9rA1 ALA 90 HA -0.04 0.01 0.39 -0.75 4.34 3.95 3k9rA1 ALA 90 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 3k9rA1 VAL 91 H -0.02 0.50 -0.15 -0.55 8.24 8.02 3k9rA1 VAL 91 HA -0.04 0.02 0.31 -0.75 4.13 3.67 3k9rA1 VAL 91 HB -0.00 0.07 0.11 -0.04 2.12 2.26 3k9rA1 VAL 91 HG13 -0.00 0.00 -0.19 -0.04 0.97 0.74 3k9rA1 VAL 91 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 3k9rA1 ASN 92 H -0.01 0.54 -0.24 -0.55 8.53 8.28 3k9rA1 ASN 92 HA 0.00 0.02 0.41 -0.75 4.76 4.43 3k9rA1 ASN 92 HB2 -0.00 0.10 0.17 -0.04 2.88 3.11 3k9rA1 ASN 92 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 3k9rA1 ASN 92 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 3k9rA1 ASN 92 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.63 3k9rA1 LEU 93 H -0.01 0.51 -0.17 -0.55 8.37 8.15 3k9rA1 LEU 93 HA 0.01 0.02 0.38 -0.75 4.35 4.00 3k9rA1 LEU 93 HB2 -0.03 0.10 0.17 -0.04 1.64 1.84 3k9rA1 LEU 93 HB3 -0.01 -0.08 -0.00 -0.04 1.64 1.51 3k9rA1 LEU 93 HG -0.01 0.19 0.05 -0.04 1.64 1.82 3k9rA1 LEU 93 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.79 3k9rA1 LEU 93 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 3k9rA1 LEU 94 H -0.03 0.49 -0.15 -0.55 8.37 8.13 3k9rA1 LEU 94 HA 0.08 0.03 0.38 -0.75 4.35 4.09 3k9rA1 LEU 94 HB2 -0.08 0.09 0.10 -0.04 1.64 1.71 3k9rA1 LEU 94 HB3 -0.23 -0.00 -0.08 -0.04 1.64 1.29 3k9rA1 LEU 94 HG -0.15 0.08 -0.03 -0.04 1.64 1.50 3k9rA1 LEU 94 HD13 -0.26 -0.01 -0.15 -0.04 0.93 0.46 3k9rA1 LEU 94 HD23 -0.53 -0.01 -0.15 -0.04 0.89 0.16 3k9rA1 ARG 95 H 0.02 0.59 -0.02 -0.55 8.46 8.50 3k9rA1 ARG 95 HA 0.07 0.30 0.45 -0.75 4.34 4.41 3k9rA1 ARG 95 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 3k9rA1 ARG 95 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 3k9rA1 ARG 95 HG2 0.01 0.09 0.04 -0.04 1.67 1.77 3k9rA1 ARG 95 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 3k9rA1 ARG 95 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.03 3k9rA1 ARG 95 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 3k9rA1 SER 96 H 0.03 0.59 -0.20 -0.55 8.46 8.33 3k9rA1 SER 96 HA 0.01 0.06 0.53 -0.75 4.49 4.34 3k9rA1 SER 96 HB2 0.01 -0.08 0.12 -0.04 3.95 3.96 3k9rA1 SER 96 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 3k9rA1 ALA 97 H 0.09 0.28 -0.65 -0.55 8.40 7.57 3k9rA1 ALA 97 HA 0.03 0.05 0.68 -0.75 4.34 4.35 3k9rA1 ALA 97 HB3 0.17 0.02 0.15 -0.04 1.41 1.70 3k9rA1 GLY 98 H 0.03 0.34 -0.38 -0.55 8.43 7.87 3k9rA1 GLY 98 HA2 -0.06 -0.00 0.24 -0.51 4.01 3.68 3k9rA1 GLY 98 HA3 -0.13 0.13 0.84 -0.51 4.01 4.35 3k9rA1 PHE 99 H 0.19 0.41 -0.02 -0.55 8.34 8.37 3k9rA1 PHE 99 HA -0.06 0.06 0.53 -0.75 4.62 4.40 3k9rA1 PHE 99 HB2 -0.04 -0.05 -0.26 -0.04 3.15 2.76 3k9rA1 PHE 99 HB3 -0.04 -0.03 -0.19 -0.04 3.06 2.76 3k9rA1 PHE 99 HD2 -0.02 0.12 -0.07 -0.04 7.28 7.26 3k9rA1 PHE 99 HE2 -0.02 0.03 -0.27 -0.04 7.38 7.08 3k9rA1 PHE 99 HZ -0.02 0.11 -0.76 -0.04 7.32 6.61 3k9rA1 GLU 100 H -0.08 0.67 0.34 -0.55 8.60 8.99 3k9rA1 GLU 100 HA -0.17 0.11 0.57 -0.75 4.29 4.04 3k9rA1 GLU 100 HB2 -0.59 0.04 0.16 -0.04 2.09 1.65 3k9rA1 GLU 100 HB3 -0.62 -0.07 0.06 -0.04 1.99 1.32 3k9rA1 GLU 100 HG2 -0.15 -0.05 0.01 -0.04 2.34 2.11 3k9rA1 GLU 100 HG3 -0.16 0.18 0.10 -0.04 2.34 2.43 3k9rA1 HIS 101 H -0.03 0.23 -0.13 -0.55 8.41 7.93 3k9rA1 HIS 101 HA -0.01 0.21 1.00 -0.75 4.63 5.08 3k9rA1 HIS 101 HB2 0.01 0.09 -0.00 -0.04 3.26 3.31 3k9rA1 HIS 101 HB3 -0.03 -0.04 0.06 -0.04 3.20 3.15 3k9rA1 HIS 101 HD2 -0.00 0.02 -0.06 -0.04 6.97 6.88 3k9rA1 HIS 101 HE1 0.01 -0.06 0.01 -0.04 7.75 7.66 3k9rA1 VAL 102 H 0.01 0.26 -0.10 -0.55 8.24 7.86 3k9rA1 VAL 102 HA -0.05 0.26 0.94 -0.75 4.13 4.52 3k9rA1 VAL 102 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 3k9rA1 VAL 102 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 3k9rA1 VAL 102 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 3k9rA1 SER 103 H -0.12 0.82 0.42 -0.55 8.46 9.03 3k9rA1 SER 103 HA -0.02 0.14 0.99 -0.75 4.49 4.85 3k9rA1 SER 103 HB2 -0.13 0.04 -0.09 -0.04 3.95 3.73 3k9rA1 SER 103 HB3 -0.32 0.05 0.07 -0.04 3.93 3.69 3k9rA1 GLU 104 H 0.02 0.17 0.14 -0.55 8.60 8.39 3k9rA1 GLU 104 HA 0.05 0.12 0.64 -0.75 4.29 4.34 3k9rA1 GLU 104 HB2 0.04 0.01 0.16 -0.04 2.09 2.25 3k9rA1 GLU 104 HB3 0.05 -0.05 -0.09 -0.04 1.99 1.86 3k9rA1 GLU 104 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 3k9rA1 GLU 104 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 3k9rA1 LEU 105 H 0.12 0.78 0.35 -0.55 8.37 9.07 3k9rA1 LEU 105 HA 0.13 0.12 0.57 -0.75 4.35 4.41 3k9rA1 LEU 105 HB2 0.16 0.02 -0.04 -0.04 1.64 1.74 3k9rA1 LEU 105 HB3 0.14 -0.07 0.06 -0.04 1.64 1.73 3k9rA1 LEU 105 HG -0.00 -0.04 -0.18 -0.04 1.64 1.38 3k9rA1 LEU 105 HD13 0.04 0.02 -0.06 -0.04 0.93 0.90 3k9rA1 LEU 105 HD23 -0.29 -0.01 -0.14 -0.04 0.89 0.42 3k9rA1 LYS 106 H 0.08 0.30 0.16 -0.55 8.42 8.40 3k9rA1 LYS 106 HA 0.05 -0.09 0.30 -0.75 4.32 3.83 3k9rA1 LYS 106 HB2 0.05 0.08 0.17 -0.04 1.87 2.14 3k9rA1 LYS 106 HB3 0.04 0.03 0.00 -0.04 1.79 1.83 3k9rA1 LYS 106 HG2 0.04 -0.08 0.04 -0.04 1.46 1.41 3k9rA1 LYS 106 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 3k9rA1 LYS 106 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 3k9rA1 LYS 106 HD3 0.03 -0.02 0.00 -0.04 1.68 1.64 3k9rA1 LYS 106 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 3k9rA1 LYS 106 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 3k9rA1 GLY 107 H 0.05 0.07 0.15 -0.55 8.43 8.15 3k9rA1 GLY 107 HA2 0.04 -0.03 0.36 -0.51 4.01 3.86 3k9rA1 GLY 107 HA3 0.04 0.15 0.49 -0.51 4.01 4.19 3k9rA1 GLY 108 H 0.04 0.57 -0.45 -0.55 8.43 8.05 3k9rA1 GLY 108 HA2 -0.10 0.10 0.28 -0.51 4.01 3.78 3k9rA1 GLY 108 HA3 0.03 -0.02 0.37 -0.51 4.01 3.88 3k9rA1 LEU 109 H -0.15 0.14 0.16 -0.55 8.37 7.96 3k9rA1 LEU 109 HA -0.23 0.10 0.34 -0.75 4.35 3.81 3k9rA1 LEU 109 HB2 -0.04 -0.04 0.13 -0.04 1.64 1.65 3k9rA1 LEU 109 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 3k9rA1 LEU 109 HG -0.06 -0.07 -0.06 -0.04 1.64 1.40 3k9rA1 LEU 109 HD13 0.06 0.02 -0.15 -0.04 0.93 0.82 3k9rA1 LEU 109 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 3k9rA1 ALA 110 H 0.02 0.13 -0.01 -0.55 8.40 7.98 3k9rA1 ALA 110 HA 0.03 0.07 0.40 -0.75 4.34 4.09 3k9rA1 ALA 110 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 3k9rA1 ALA 111 H 0.04 0.41 -0.28 -0.55 8.40 8.02 3k9rA1 ALA 111 HA 0.02 0.02 0.36 -0.75 4.34 3.99 3k9rA1 ALA 111 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 3k9rA1 TRP 112 H 0.19 0.40 -0.38 -0.55 7.97 7.63 3k9rA1 TRP 112 HA -0.08 0.03 0.33 -0.75 4.62 4.15 3k9rA1 TRP 112 HB2 -0.17 0.04 -0.00 -0.04 3.23 3.06 3k9rA1 TRP 112 HB3 -0.15 0.11 0.11 -0.04 3.23 3.26 3k9rA1 TRP 112 HD1 -0.10 0.03 -0.31 -0.04 7.22 6.81 3k9rA1 TRP 112 HE1 -0.06 0.72 -0.30 -0.04 10.20 10.53 3k9rA1 TRP 112 HE3 -0.11 -0.02 -0.08 -0.04 7.59 7.34 3k9rA1 TRP 112 HZ2 -0.04 0.06 0.01 -0.04 7.44 7.43 3k9rA1 TRP 112 HZ3 -0.15 -0.01 -0.06 -0.04 7.13 6.87 3k9rA1 TRP 112 HH2 -0.10 0.03 -0.04 -0.04 7.19 7.04 3k9rA1 LYS 113 H 0.14 0.66 -0.05 -0.55 8.42 8.62 3k9rA1 LYS 113 HA -0.04 0.11 0.37 -0.75 4.32 4.01 3k9rA1 LYS 113 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 3k9rA1 LYS 113 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.69 3k9rA1 LYS 113 HG2 0.06 0.03 -0.03 -0.04 1.46 1.48 3k9rA1 LYS 113 HG3 0.11 0.10 -0.01 -0.04 1.46 1.62 3k9rA1 LYS 113 HD2 0.03 -0.07 -0.08 -0.04 1.69 1.53 3k9rA1 LYS 113 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 3k9rA1 LYS 113 HE2 0.02 0.04 -0.08 -0.04 2.99 2.92 3k9rA1 LYS 113 HE3 0.03 -0.04 -0.15 -0.04 2.99 2.79 3k9rA1 ALA 114 H -0.01 0.45 -0.33 -0.55 8.40 7.96 3k9rA1 ALA 114 HA -0.04 -0.02 0.37 -0.75 4.34 3.89 3k9rA1 ALA 114 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3k9rA1 ILE 115 H -0.17 0.42 -0.47 -0.55 8.25 7.49 3k9rA1 ILE 115 HA -0.12 0.17 0.97 -0.75 4.18 4.44 3k9rA1 ILE 115 HB -0.18 -0.05 0.16 -0.04 1.89 1.78 3k9rA1 ILE 115 HG12 -0.27 0.14 0.10 -0.04 1.49 1.42 3k9rA1 ILE 115 HG13 -0.50 0.01 -0.16 -0.04 1.21 0.52 3k9rA1 ILE 115 HG23 -0.09 0.00 -0.08 -0.04 0.93 0.72 3k9rA1 ILE 115 HD13 -0.31 -0.04 -0.03 -0.04 0.88 0.46 3k9rA1 GLY 116 H -0.16 0.50 -0.25 -0.55 8.43 7.97 3k9rA1 GLY 116 HA2 -0.14 0.02 0.30 -0.51 4.01 3.67 3k9rA1 GLY 116 HA3 -0.16 -0.02 0.40 -0.51 4.01 3.72 3k9rA1 GLY 117 H -0.55 0.40 -0.15 -0.55 8.43 7.59 3k9rA1 GLY 117 HA2 -0.77 0.09 0.45 -0.51 4.01 3.27 3k9rA1 GLY 117 HA3 -2.14 -0.05 0.17 -0.51 4.01 1.48 3k9rA1 PRO 118 HA 0.06 0.01 0.41 -0.51 4.44 4.42 3k9rA1 PRO 118 HB2 0.22 0.00 0.04 -0.04 2.28 2.50 3k9rA1 PRO 118 HB3 0.09 0.03 0.10 -0.04 2.02 2.20 3k9rA1 PRO 118 HG2 0.12 0.02 0.09 -0.04 2.03 2.23 3k9rA1 PRO 118 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 3k9rA1 PRO 118 HD2 0.39 0.04 0.16 -0.04 3.68 4.24 3k9rA1 PRO 118 HD3 -0.23 0.16 0.27 -0.04 3.65 3.80 3k9rA1 THR 119 H 0.06 0.17 0.23 -0.55 8.28 8.19 3k9rA1 THR 119 HA 0.05 0.16 1.03 -0.75 4.39 4.87 3k9rA1 THR 119 HB -0.06 0.01 0.10 -0.04 4.32 4.33 3k9rA1 THR 119 HG23 0.16 0.02 -0.25 -0.04 1.22 1.12 3k9rA1 GLU 120 H -0.36 0.58 0.38 -0.55 8.60 8.66 3k9rA1 GLU 120 HA -0.15 0.09 0.69 -0.75 4.29 4.17 3k9rA1 GLU 120 HB2 -0.09 0.05 -0.22 -0.04 2.09 1.79 3k9rA1 GLU 120 HB3 -0.41 0.05 -0.14 -0.04 1.99 1.45 3k9rA1 GLU 120 HG2 0.05 0.02 -0.08 -0.04 2.34 2.28 3k9rA1 GLU 120 HG3 -0.09 0.06 -0.10 -0.04 2.34 2.17 3k9rA1 LEU 121 H -0.13 0.25 0.03 -0.55 8.37 7.98 3k9rA1 LEU 121 HA -0.18 0.25 0.50 -0.75 4.35 4.17 3k9rA1 LEU 121 HB2 -0.04 0.23 -0.01 -0.04 1.64 1.77 3k9rA1 LEU 121 HB3 -0.10 0.04 -0.35 -0.04 1.64 1.19 3k9rA1 LEU 121 HG -0.06 -0.08 -0.03 -0.04 1.64 1.44 3k9rA1 LEU 121 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3k9rA1 LEU 121 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78