============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 20 1.000 4.194 41.346 12.094 -99.200 -91.000 TYR 27 0.840 -0.096 30.107 6.510 -99.200 -91.000 HIS 30 0.900 -2.565 27.420 18.056 -99.200 -91.000 HIS 33 0.900 8.087 29.576 23.400 -99.200 -91.000 TYR 72 0.840 0.113 13.139 15.897 -99.200 -91.000 TYR 99 0.840 17.469 22.664 3.566 -99.200 -91.000 PHE 104 1.000 13.148 32.341 8.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f6pA1 MET 1 HA 0.00 -0.08 0.21 -0.75 4.52 3.89 3f6pA1 ASP 2 H -0.00 0.04 0.09 -0.55 8.40 7.98 3f6pA1 ASP 2 HA -0.03 0.07 0.55 -0.75 4.63 4.47 3f6pA1 ASP 2 HB2 -0.00 -0.10 0.07 -0.04 2.71 2.63 3f6pA1 ASP 2 HB3 -0.02 0.12 0.11 -0.04 2.70 2.87 3f6pA1 LYS 3 H 0.03 0.12 0.18 -0.55 8.42 8.20 3f6pA1 LYS 3 HA 0.06 0.07 0.48 -0.75 4.32 4.18 3f6pA1 LYS 3 HB2 0.35 -0.05 0.10 -0.04 1.87 2.24 3f6pA1 LYS 3 HB3 0.17 0.01 -0.04 -0.04 1.79 1.89 3f6pA1 LYS 3 HG2 0.06 0.04 0.08 -0.04 1.46 1.60 3f6pA1 LYS 3 HG3 0.14 -0.01 0.02 -0.04 1.46 1.56 3f6pA1 LYS 3 HD2 0.05 0.02 0.04 -0.04 1.69 1.76 3f6pA1 LYS 3 HD3 0.04 0.00 0.06 -0.04 1.68 1.75 3f6pA1 LYS 3 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 3f6pA1 LYS 3 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 3f6pA1 LYS 4 H 0.04 0.14 0.26 -0.55 8.42 8.31 3f6pA1 LYS 4 HA 0.02 0.28 0.91 -0.75 4.32 4.77 3f6pA1 LYS 4 HB2 0.03 -0.06 0.25 -0.04 1.87 2.05 3f6pA1 LYS 4 HB3 0.06 0.00 -0.04 -0.04 1.79 1.76 3f6pA1 LYS 4 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 3f6pA1 LYS 4 HG3 0.04 0.10 0.04 -0.04 1.46 1.59 3f6pA1 LYS 4 HD2 0.07 0.07 -0.06 -0.04 1.69 1.73 3f6pA1 LYS 4 HD3 0.08 -0.07 -0.02 -0.04 1.68 1.63 3f6pA1 LYS 4 HE2 0.02 0.01 0.06 -0.04 2.99 3.04 3f6pA1 LYS 4 HE3 0.02 0.09 0.02 -0.04 2.99 3.07 3f6pA1 ILE 5 H -0.04 0.75 0.38 -0.55 8.25 8.79 3f6pA1 ILE 5 HA -0.07 0.33 1.14 -0.75 4.18 4.83 3f6pA1 ILE 5 HB -0.13 -0.04 -0.02 -0.04 1.89 1.65 3f6pA1 ILE 5 HG12 -0.25 0.07 -0.22 -0.04 1.49 1.05 3f6pA1 ILE 5 HG13 -0.19 -0.02 -0.59 -0.04 1.21 0.37 3f6pA1 ILE 5 HG23 -0.14 -0.02 -0.33 -0.04 0.93 0.40 3f6pA1 ILE 5 HD13 -0.91 -0.02 -0.19 -0.04 0.88 -0.29 3f6pA1 LEU 6 H -0.04 0.62 0.32 -0.55 8.37 8.72 3f6pA1 LEU 6 HA 0.03 0.19 0.88 -0.75 4.35 4.69 3f6pA1 LEU 6 HB2 0.00 0.06 -0.08 -0.04 1.64 1.59 3f6pA1 LEU 6 HB3 -0.03 -0.01 0.13 -0.04 1.64 1.69 3f6pA1 LEU 6 HG -0.01 -0.06 -0.43 -0.04 1.64 1.09 3f6pA1 LEU 6 HD13 0.02 0.01 -0.25 -0.04 0.93 0.68 3f6pA1 LEU 6 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 3f6pA1 VAL 7 H -0.01 0.82 0.38 -0.55 8.24 8.88 3f6pA1 VAL 7 HA -0.04 0.11 0.87 -0.75 4.13 4.30 3f6pA1 VAL 7 HB -0.03 0.04 0.19 -0.04 2.12 2.28 3f6pA1 VAL 7 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.72 3f6pA1 VAL 7 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 3f6pA1 VAL 8 H -0.04 0.85 0.28 -0.55 8.24 8.78 3f6pA1 VAL 8 HA -0.07 0.28 1.04 -0.75 4.13 4.62 3f6pA1 VAL 8 HB -0.02 -0.04 0.25 -0.04 2.12 2.26 3f6pA1 VAL 8 HG13 -0.01 -0.05 -0.24 -0.04 0.97 0.62 3f6pA1 VAL 8 HG23 -0.02 0.04 -0.25 -0.04 0.95 0.67 3f6pA1 ASP 9 H -0.16 0.64 0.16 -0.55 8.40 8.49 3f6pA1 ASP 9 HA -0.02 -0.00 0.63 -0.75 4.63 4.48 3f6pA1 ASP 9 HB2 -0.02 0.10 -0.36 -0.04 2.71 2.40 3f6pA1 ASP 9 HB3 -0.04 0.01 -0.11 -0.04 2.70 2.52 3f6pA1 ASP 10 H 0.01 0.11 0.11 -0.55 8.40 8.08 3f6pA1 ASP 10 HA 0.09 0.22 0.79 -0.75 4.63 4.98 3f6pA1 ASP 10 HB2 0.04 0.08 0.14 -0.04 2.71 2.93 3f6pA1 ASP 10 HB3 0.04 -0.04 0.08 -0.04 2.70 2.74 3f6pA1 GLU 11 H 0.02 0.03 -0.21 -0.55 8.60 7.90 3f6pA1 GLU 11 HA 0.04 0.23 0.74 -0.75 4.29 4.54 3f6pA1 GLU 11 HB2 0.03 -0.14 0.22 -0.04 2.09 2.15 3f6pA1 GLU 11 HB3 0.02 0.09 0.11 -0.04 1.99 2.17 3f6pA1 GLU 11 HG2 0.02 0.10 -0.05 -0.04 2.34 2.38 3f6pA1 GLU 11 HG3 0.02 -0.13 0.05 -0.04 2.34 2.25 3f6pA1 LYS 12 H 0.09 0.38 -0.05 -0.55 8.42 8.29 3f6pA1 LYS 12 HA 0.13 0.06 0.22 -0.75 4.32 3.97 3f6pA1 LYS 12 HB2 0.05 0.03 0.05 -0.04 1.87 1.95 3f6pA1 LYS 12 HB3 0.07 0.03 0.00 -0.04 1.79 1.85 3f6pA1 LYS 12 HG2 0.09 0.06 0.12 -0.04 1.46 1.68 3f6pA1 LYS 12 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 3f6pA1 LYS 12 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 3f6pA1 LYS 12 HD3 0.30 -0.04 -0.01 -0.04 1.68 1.89 3f6pA1 LYS 12 HE2 -0.32 -0.00 0.01 -0.04 2.99 2.64 3f6pA1 LYS 12 HE3 0.09 0.04 0.06 -0.04 2.99 3.14 3f6pA1 PRO 13 HA 0.01 0.10 0.43 -0.51 4.44 4.48 3f6pA1 PRO 13 HB2 0.00 -0.05 0.06 -0.04 2.28 2.26 3f6pA1 PRO 13 HB3 -0.00 0.08 0.04 -0.04 2.02 2.10 3f6pA1 PRO 13 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 3f6pA1 PRO 13 HG3 0.01 0.09 0.01 -0.04 2.03 2.10 3f6pA1 PRO 13 HD2 0.03 -0.03 -0.32 -0.04 3.68 3.31 3f6pA1 PRO 13 HD3 0.03 0.12 0.00 -0.04 3.65 3.76 3f6pA1 ILE 14 H 0.02 0.21 0.01 -0.55 8.25 7.94 3f6pA1 ILE 14 HA 0.01 0.07 0.47 -0.75 4.18 3.98 3f6pA1 ILE 14 HB 0.03 -0.00 0.11 -0.04 1.89 1.99 3f6pA1 ILE 14 HG12 -0.05 0.03 0.03 -0.04 1.49 1.45 3f6pA1 ILE 14 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.19 3f6pA1 ILE 14 HG23 0.11 0.00 -0.19 -0.04 0.93 0.81 3f6pA1 ILE 14 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 3f6pA1 ALA 15 H 0.03 0.57 -0.22 -0.55 8.40 8.23 3f6pA1 ALA 15 HA 0.03 0.01 0.27 -0.75 4.34 3.89 3f6pA1 ALA 15 HB3 -0.03 0.00 -0.15 -0.04 1.41 1.19 3f6pA1 ASP 16 H 0.05 0.55 -0.27 -0.55 8.40 8.18 3f6pA1 ASP 16 HA 0.07 0.05 0.50 -0.75 4.63 4.50 3f6pA1 ASP 16 HB2 0.04 0.08 0.17 -0.04 2.71 2.96 3f6pA1 ASP 16 HB3 0.04 -0.04 0.00 -0.04 2.70 2.67 3f6pA1 ILE 17 H 0.06 0.51 -0.08 -0.55 8.25 8.19 3f6pA1 ILE 17 HA 0.14 0.04 0.47 -0.75 4.18 4.07 3f6pA1 ILE 17 HB 0.03 0.07 0.14 -0.04 1.89 2.09 3f6pA1 ILE 17 HG12 0.03 -0.02 0.01 -0.04 1.49 1.46 3f6pA1 ILE 17 HG13 0.14 -0.04 -0.03 -0.04 1.21 1.23 3f6pA1 ILE 17 HG23 0.04 0.05 0.04 -0.04 0.93 1.02 3f6pA1 ILE 17 HD13 0.08 0.00 0.05 -0.04 0.88 0.97 3f6pA1 LEU 18 H 0.11 0.57 -0.19 -0.55 8.37 8.31 3f6pA1 LEU 18 HA 0.15 -0.01 0.36 -0.75 4.35 4.08 3f6pA1 LEU 18 HB2 0.07 0.13 0.09 -0.04 1.64 1.89 3f6pA1 LEU 18 HB3 0.04 0.00 -0.13 -0.04 1.64 1.52 3f6pA1 LEU 18 HG 0.12 -0.02 -0.06 -0.04 1.64 1.63 3f6pA1 LEU 18 HD13 0.40 0.12 -0.04 -0.04 0.93 1.36 3f6pA1 LEU 18 HD23 0.08 -0.03 -0.15 -0.04 0.89 0.75 3f6pA1 GLU 19 H 0.08 0.46 -0.24 -0.55 8.60 8.35 3f6pA1 GLU 19 HA 0.03 0.01 0.34 -0.75 4.29 3.92 3f6pA1 GLU 19 HB2 0.04 -0.01 0.03 -0.04 2.09 2.12 3f6pA1 GLU 19 HB3 0.08 0.08 0.14 -0.04 1.99 2.25 3f6pA1 GLU 19 HG2 0.08 0.02 -0.33 -0.04 2.34 2.07 3f6pA1 GLU 19 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 3f6pA1 PHE 20 H 0.22 0.54 -0.20 -0.55 8.34 8.35 3f6pA1 PHE 20 HA 0.02 0.03 0.37 -0.75 4.62 4.28 3f6pA1 PHE 20 HB2 0.02 0.01 0.11 -0.04 3.15 3.25 3f6pA1 PHE 20 HB3 0.03 0.05 0.21 -0.04 3.06 3.31 3f6pA1 PHE 20 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 3f6pA1 PHE 20 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 3f6pA1 PHE 20 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 3f6pA1 ASN 21 H 0.13 0.56 -0.03 -0.55 8.53 8.64 3f6pA1 ASN 21 HA -0.32 0.04 0.46 -0.75 4.76 4.19 3f6pA1 ASN 21 HB2 0.09 0.09 0.12 -0.04 2.88 3.14 3f6pA1 ASN 21 HB3 0.03 -0.04 0.01 -0.04 2.79 2.75 3f6pA1 ASN 21 HD21 0.20 -0.07 0.01 -0.04 7.03 7.13 3f6pA1 ASN 21 HD22 0.17 0.05 -0.03 -0.04 7.74 7.89 3f6pA1 LEU 22 H 0.02 0.59 -0.16 -0.55 8.37 8.27 3f6pA1 LEU 22 HA 0.18 0.02 0.39 -0.75 4.35 4.18 3f6pA1 LEU 22 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 3f6pA1 LEU 22 HB3 0.06 -0.02 -0.10 -0.04 1.64 1.54 3f6pA1 LEU 22 HG 0.01 0.04 0.01 -0.04 1.64 1.66 3f6pA1 LEU 22 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.58 3f6pA1 LEU 22 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 3f6pA1 ARG 23 H -0.01 0.60 -0.06 -0.55 8.46 8.44 3f6pA1 ARG 23 HA -0.00 0.36 0.48 -0.75 4.34 4.43 3f6pA1 ARG 23 HB2 -0.04 0.11 0.18 -0.04 1.90 2.11 3f6pA1 ARG 23 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.70 3f6pA1 ARG 23 HG2 -0.02 0.10 0.14 -0.04 1.67 1.85 3f6pA1 ARG 23 HG3 -0.00 0.01 0.10 -0.04 1.67 1.74 3f6pA1 ARG 23 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 3f6pA1 ARG 23 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 3f6pA1 LYS 24 H -0.22 0.42 -0.28 -0.55 8.42 7.79 3f6pA1 LYS 24 HA -0.16 0.02 0.41 -0.75 4.32 3.83 3f6pA1 LYS 24 HB2 -0.61 0.05 0.13 -0.04 1.87 1.40 3f6pA1 LYS 24 HB3 -0.31 0.10 0.13 -0.04 1.79 1.68 3f6pA1 LYS 24 HG2 -0.14 0.01 -0.10 -0.04 1.46 1.18 3f6pA1 LYS 24 HG3 -0.17 -0.02 0.08 -0.04 1.46 1.30 3f6pA1 LYS 24 HD2 -0.47 -0.02 -0.01 -0.04 1.69 1.15 3f6pA1 LYS 24 HD3 -0.24 -0.04 -0.02 -0.04 1.68 1.34 3f6pA1 LYS 24 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 3f6pA1 LYS 24 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 3f6pA1 GLU 25 H -0.07 0.35 -0.34 -0.55 8.60 7.99 3f6pA1 GLU 25 HA -0.10 0.03 0.57 -0.75 4.29 4.04 3f6pA1 GLU 25 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 3f6pA1 GLU 25 HB3 0.03 0.06 0.10 -0.04 1.99 2.13 3f6pA1 GLU 25 HG2 0.03 -0.07 0.02 -0.04 2.34 2.27 3f6pA1 GLU 25 HG3 -0.22 0.04 0.10 -0.04 2.34 2.21 3f6pA1 GLY 26 H -0.11 0.37 -0.55 -0.55 8.43 7.59 3f6pA1 GLY 26 HA2 -0.12 0.03 0.27 -0.51 4.01 3.68 3f6pA1 GLY 26 HA3 -0.21 0.10 0.78 -0.51 4.01 4.18 3f6pA1 TYR 27 H -0.06 0.44 0.04 -0.55 8.29 8.16 3f6pA1 TYR 27 HA -0.05 0.13 0.61 -0.75 4.56 4.50 3f6pA1 TYR 27 HB2 -0.06 -0.12 -0.27 -0.04 3.06 2.57 3f6pA1 TYR 27 HB3 -0.06 0.06 -0.16 -0.04 2.98 2.79 3f6pA1 TYR 27 HD2 -0.04 0.07 -0.03 -0.04 7.15 7.10 3f6pA1 TYR 27 HE2 -0.04 -0.03 -0.08 -0.04 6.85 6.67 3f6pA1 GLU 28 H 0.09 0.62 0.16 -0.55 8.60 8.92 3f6pA1 GLU 28 HA -0.06 0.07 0.67 -0.75 4.29 4.22 3f6pA1 GLU 28 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 3f6pA1 GLU 28 HB3 -0.01 0.03 0.07 -0.04 1.99 2.03 3f6pA1 GLU 28 HG2 -0.28 -0.02 -0.24 -0.04 2.34 1.76 3f6pA1 GLU 28 HG3 -0.09 -0.02 0.00 -0.04 2.34 2.20 3f6pA1 VAL 29 H -0.14 0.19 0.12 -0.55 8.24 7.87 3f6pA1 VAL 29 HA -0.14 0.35 1.17 -0.75 4.13 4.76 3f6pA1 VAL 29 HB -0.04 -0.03 0.04 -0.04 2.12 2.05 3f6pA1 VAL 29 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 3f6pA1 VAL 29 HG23 -0.00 0.03 -0.32 -0.04 0.95 0.63 3f6pA1 HIS 30 H -0.04 0.67 0.42 -0.55 8.41 8.92 3f6pA1 HIS 30 HA 0.02 0.11 0.82 -0.75 4.63 4.83 3f6pA1 HIS 30 HB2 -0.01 0.02 0.02 -0.04 3.26 3.25 3f6pA1 HIS 30 HB3 0.00 -0.00 0.02 -0.04 3.20 3.17 3f6pA1 HIS 30 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 3f6pA1 HIS 30 HE1 0.00 0.04 -0.11 -0.04 7.75 7.64 3f6pA1 CYS 31 H 0.13 0.21 0.19 -0.55 8.50 8.47 3f6pA1 CYS 31 HA -0.01 0.32 1.13 -0.75 4.58 5.27 3f6pA1 CYS 31 HB2 0.11 -0.02 0.05 -0.04 2.97 3.07 3f6pA1 CYS 31 HB3 -0.10 -0.01 -0.02 -0.04 2.97 2.80 3f6pA1 ALA 32 H -0.10 0.70 0.41 -0.55 8.40 8.86 3f6pA1 ALA 32 HA 0.11 0.13 0.76 -0.75 4.34 4.59 3f6pA1 ALA 32 HB3 0.01 0.00 -0.10 -0.04 1.41 1.27 3f6pA1 HIS 33 H 0.22 0.14 0.12 -0.55 8.41 8.35 3f6pA1 HIS 33 HA 0.02 0.30 0.87 -0.75 4.63 5.06 3f6pA1 HIS 33 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 3f6pA1 HIS 33 HB3 0.01 -0.02 0.16 -0.04 3.20 3.31 3f6pA1 HIS 33 HD2 0.02 -0.07 -0.00 -0.04 6.97 6.87 3f6pA1 HIS 33 HE1 0.03 0.06 -0.17 -0.04 7.75 7.62 3f6pA1 ASP 34 H 0.06 0.20 0.02 -0.55 8.40 8.13 3f6pA1 ASP 34 HA 0.03 0.11 0.50 -0.75 4.63 4.53 3f6pA1 ASP 34 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 3f6pA1 ASP 34 HB3 0.05 0.19 -0.01 -0.04 2.70 2.88 3f6pA1 GLY 35 H 0.02 0.19 0.06 -0.55 8.43 8.16 3f6pA1 GLY 35 HA2 0.01 0.11 0.28 -0.51 4.01 3.90 3f6pA1 GLY 35 HA3 0.02 0.13 0.30 -0.51 4.01 3.94 3f6pA1 ASN 36 H 0.02 0.12 -0.08 -0.55 8.53 8.05 3f6pA1 ASN 36 HA 0.02 0.12 0.36 -0.75 4.76 4.50 3f6pA1 ASN 36 HB2 0.02 -0.03 0.01 -0.04 2.88 2.84 3f6pA1 ASN 36 HB3 0.01 0.10 0.03 -0.04 2.79 2.89 3f6pA1 ASN 36 HD21 0.01 0.06 0.03 -0.04 7.03 7.09 3f6pA1 ASN 36 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 3f6pA1 GLU 37 H 0.02 0.04 -0.23 -0.55 8.60 7.89 3f6pA1 GLU 37 HA 0.02 0.10 0.41 -0.75 4.29 4.06 3f6pA1 GLU 37 HB2 0.04 0.01 0.11 -0.04 2.09 2.20 3f6pA1 GLU 37 HB3 0.04 -0.05 0.16 -0.04 1.99 2.10 3f6pA1 GLU 37 HG2 0.04 0.05 -0.13 -0.04 2.34 2.25 3f6pA1 GLU 37 HG3 0.03 0.07 0.08 -0.04 2.34 2.48 3f6pA1 ALA 38 H 0.02 0.37 -0.21 -0.55 8.40 8.03 3f6pA1 ALA 38 HA -0.00 0.03 0.31 -0.75 4.34 3.92 3f6pA1 ALA 38 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 3f6pA1 VAL 39 H 0.02 0.62 0.05 -0.55 8.24 8.38 3f6pA1 VAL 39 HA 0.03 0.05 0.31 -0.75 4.13 3.76 3f6pA1 VAL 39 HB 0.03 0.02 0.03 -0.04 2.12 2.16 3f6pA1 VAL 39 HG13 0.07 0.01 -0.07 -0.04 0.97 0.93 3f6pA1 VAL 39 HG23 0.03 0.04 -0.02 -0.04 0.95 0.96 3f6pA1 GLU 40 H 0.01 0.46 -0.38 -0.55 8.60 8.15 3f6pA1 GLU 40 HA 0.01 0.00 0.40 -0.75 4.29 3.96 3f6pA1 GLU 40 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 3f6pA1 GLU 40 HB3 0.00 0.16 0.25 -0.04 1.99 2.36 3f6pA1 GLU 40 HG2 -0.01 0.06 -0.31 -0.04 2.34 2.03 3f6pA1 GLU 40 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 3f6pA1 MET 41 H -0.01 0.66 0.06 -0.55 8.47 8.63 3f6pA1 MET 41 HA -0.05 0.01 0.25 -0.75 4.52 3.98 3f6pA1 MET 41 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 3f6pA1 MET 41 HB3 -0.05 -0.02 -0.09 -0.04 2.03 1.82 3f6pA1 MET 41 HG2 -0.04 -0.02 0.00 -0.04 2.63 2.53 3f6pA1 MET 41 HG3 -0.01 0.15 0.12 -0.04 2.56 2.78 3f6pA1 MET 41 HE3 0.00 -0.02 -0.08 -0.04 2.10 1.96 3f6pA1 VAL 42 H -0.05 0.64 -0.34 -0.55 8.24 7.94 3f6pA1 VAL 42 HA -0.14 -0.02 0.26 -0.75 4.13 3.48 3f6pA1 VAL 42 HB -0.07 0.12 0.10 -0.04 2.12 2.23 3f6pA1 VAL 42 HG13 -0.49 -0.00 -0.17 -0.04 0.97 0.27 3f6pA1 VAL 42 HG23 -0.06 0.03 -0.11 -0.04 0.95 0.77 3f6pA1 GLU 43 H -0.05 0.44 -0.16 -0.55 8.60 8.28 3f6pA1 GLU 43 HA -0.12 0.06 0.50 -0.75 4.29 3.98 3f6pA1 GLU 43 HB2 0.16 -0.01 0.12 -0.04 2.09 2.31 3f6pA1 GLU 43 HB3 0.04 0.10 0.21 -0.04 1.99 2.29 3f6pA1 GLU 43 HG2 0.04 0.00 -0.32 -0.04 2.34 2.03 3f6pA1 GLU 43 HG3 0.14 -0.00 0.00 -0.04 2.34 2.44 3f6pA1 GLU 44 H -0.03 0.39 -0.04 -0.55 8.60 8.38 3f6pA1 GLU 44 HA -0.02 0.13 0.61 -0.75 4.29 4.25 3f6pA1 GLU 44 HB2 -0.03 -0.03 0.19 -0.04 2.09 2.18 3f6pA1 GLU 44 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 3f6pA1 GLU 44 HG2 -0.02 -0.09 -0.02 -0.04 2.34 2.17 3f6pA1 GLU 44 HG3 -0.03 0.27 0.00 -0.04 2.34 2.54 3f6pA1 LEU 45 H -0.08 0.17 -0.65 -0.55 8.37 7.26 3f6pA1 LEU 45 HA -0.05 -0.01 0.43 -0.75 4.35 3.97 3f6pA1 LEU 45 HB2 -0.11 0.01 -0.23 -0.04 1.64 1.27 3f6pA1 LEU 45 HB3 -0.08 0.31 -0.14 -0.04 1.64 1.69 3f6pA1 LEU 45 HG 0.02 -0.03 -0.29 -0.04 1.64 1.30 3f6pA1 LEU 45 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 3f6pA1 LEU 45 HD23 -0.11 -0.05 -0.16 -0.04 0.89 0.53 3f6pA1 GLN 46 H -0.13 0.39 0.05 -0.55 8.47 8.23 3f6pA1 GLN 46 HA -0.23 0.12 0.45 -0.75 4.36 3.95 3f6pA1 GLN 46 HB2 -0.04 -0.00 -0.02 -0.04 2.15 2.04 3f6pA1 GLN 46 HB3 -0.07 -0.03 0.15 -0.04 2.02 2.03 3f6pA1 GLN 46 HG2 -0.19 0.05 0.20 -0.04 2.40 2.42 3f6pA1 GLN 46 HG3 -0.06 0.06 0.09 -0.04 2.39 2.43 3f6pA1 GLN 46 HE21 0.11 -0.07 0.04 -0.04 6.97 7.01 3f6pA1 GLN 46 HE22 0.20 0.02 0.07 -0.04 7.69 7.95 3f6pA1 PRO 47 HA -0.00 0.05 0.38 -0.51 4.44 4.35 3f6pA1 PRO 47 HB2 -0.03 0.07 -0.07 -0.04 2.28 2.21 3f6pA1 PRO 47 HB3 0.01 -0.04 -0.20 -0.04 2.02 1.74 3f6pA1 PRO 47 HG2 -0.07 0.04 -0.15 -0.04 2.03 1.81 3f6pA1 PRO 47 HG3 -0.06 -0.07 -0.12 -0.04 2.03 1.74 3f6pA1 PRO 47 HD2 -0.18 0.13 0.16 -0.04 3.68 3.75 3f6pA1 PRO 47 HD3 -0.08 0.08 -0.14 -0.04 3.65 3.48 3f6pA1 ASP 48 H -0.01 0.40 0.38 -0.55 8.40 8.62 3f6pA1 ASP 48 HA -0.01 0.11 0.60 -0.75 4.63 4.57 3f6pA1 ASP 48 HB2 0.00 -0.00 0.16 -0.04 2.71 2.83 3f6pA1 ASP 48 HB3 0.00 0.02 0.16 -0.04 2.70 2.84 3f6pA1 LEU 49 H -0.05 0.26 0.02 -0.55 8.37 8.06 3f6pA1 LEU 49 HA -0.04 0.36 0.49 -0.75 4.35 4.41 3f6pA1 LEU 49 HB2 -0.06 0.16 -0.21 -0.04 1.64 1.48 3f6pA1 LEU 49 HB3 -0.12 -0.13 -0.14 -0.04 1.64 1.21 3f6pA1 LEU 49 HG -0.06 0.10 -0.18 -0.04 1.64 1.45 3f6pA1 LEU 49 HD13 -0.08 0.00 -0.14 -0.04 0.93 0.67 3f6pA1 LEU 49 HD23 -0.13 -0.07 -0.47 -0.04 0.89 0.18 3f6pA1 ILE 50 H -0.04 0.65 0.24 -0.55 8.25 8.54 3f6pA1 ILE 50 HA -0.05 0.20 1.07 -0.75 4.18 4.64 3f6pA1 ILE 50 HB -0.03 -0.02 0.06 -0.04 1.89 1.85 3f6pA1 ILE 50 HG12 -0.04 -0.03 -0.16 -0.04 1.49 1.22 3f6pA1 ILE 50 HG13 -0.04 0.07 -0.34 -0.04 1.21 0.85 3f6pA1 ILE 50 HG23 -0.03 -0.03 -0.24 -0.04 0.93 0.59 3f6pA1 ILE 50 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 3f6pA1 LEU 51 H -0.06 0.74 0.33 -0.55 8.37 8.83 3f6pA1 LEU 51 HA -0.07 0.20 0.79 -0.75 4.35 4.51 3f6pA1 LEU 51 HB2 -0.07 -0.02 0.14 -0.04 1.64 1.66 3f6pA1 LEU 51 HB3 -0.07 -0.09 -0.05 -0.04 1.64 1.39 3f6pA1 LEU 51 HG -0.12 0.05 -0.25 -0.04 1.64 1.28 3f6pA1 LEU 51 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.61 3f6pA1 LEU 51 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.61 3f6pA1 LEU 52 H -0.03 0.86 0.27 -0.55 8.37 8.93 3f6pA1 LEU 52 HA -0.02 0.19 1.16 -0.75 4.35 4.93 3f6pA1 LEU 52 HB2 -0.01 0.05 -0.30 -0.04 1.64 1.34 3f6pA1 LEU 52 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 3f6pA1 LEU 52 HG 0.00 -0.03 -0.39 -0.04 1.64 1.18 3f6pA1 LEU 52 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 3f6pA1 LEU 52 HD23 0.00 0.04 -0.10 -0.04 0.89 0.80 3f6pA1 ASP 53 H -0.00 0.68 0.32 -0.55 8.40 8.84 3f6pA1 ASP 53 HA 0.02 0.11 0.66 -0.75 4.63 4.67 3f6pA1 ASP 53 HB2 0.01 0.11 0.28 -0.04 2.71 3.08 3f6pA1 ASP 53 HB3 0.01 -0.10 0.08 -0.04 2.70 2.65 3f6pA1 ILE 54 H 0.02 0.59 0.40 -0.55 8.25 8.70 3f6pA1 ILE 54 HA 0.01 0.07 0.50 -0.75 4.18 4.00 3f6pA1 ILE 54 HB 0.01 0.12 0.12 -0.04 1.89 2.09 3f6pA1 ILE 54 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.42 3f6pA1 ILE 54 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.21 3f6pA1 ILE 54 HG23 0.00 -0.00 0.03 -0.04 0.93 0.92 3f6pA1 ILE 54 HD13 -0.02 -0.00 0.06 -0.04 0.88 0.88 3f6pA1 MET 55 H 0.01 0.10 -0.11 -0.55 8.47 7.93 3f6pA1 MET 55 HA 0.01 0.18 0.87 -0.75 4.52 4.82 3f6pA1 MET 55 HB2 0.01 -0.02 0.13 -0.04 2.15 2.24 3f6pA1 MET 55 HB3 0.01 0.04 0.24 -0.04 2.03 2.28 3f6pA1 MET 55 HG2 0.01 -0.05 0.01 -0.04 2.63 2.55 3f6pA1 MET 55 HG3 0.01 0.03 0.05 -0.04 2.56 2.61 3f6pA1 MET 55 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 3f6pA1 LEU 56 H 0.01 0.19 -0.49 -0.55 8.37 7.53 3f6pA1 LEU 56 HA 0.01 0.09 0.38 -0.75 4.35 4.08 3f6pA1 LEU 56 HB2 0.01 -0.11 -0.14 -0.04 1.64 1.35 3f6pA1 LEU 56 HB3 0.01 0.01 0.01 -0.04 1.64 1.64 3f6pA1 LEU 56 HG 0.01 0.18 -0.08 -0.04 1.64 1.71 3f6pA1 LEU 56 HD13 0.00 -0.02 -0.23 -0.04 0.93 0.65 3f6pA1 LEU 56 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.66 3f6pA1 PRO 57 HA 0.01 0.08 0.34 -0.51 4.44 4.37 3f6pA1 PRO 57 HB2 0.01 0.09 0.26 -0.04 2.28 2.60 3f6pA1 PRO 57 HB3 0.02 0.08 0.19 -0.04 2.02 2.27 3f6pA1 PRO 57 HG2 0.02 -0.04 0.06 -0.04 2.03 2.02 3f6pA1 PRO 57 HG3 0.02 0.02 0.17 -0.04 2.03 2.20 3f6pA1 PRO 57 HD2 0.02 0.00 0.19 -0.04 3.68 3.84 3f6pA1 PRO 57 HD3 0.02 0.23 0.24 -0.04 3.65 4.11 3f6pA1 ASN 58 H 0.01 0.34 0.39 -0.55 8.53 8.72 3f6pA1 ASN 58 HA 0.01 -0.01 0.46 -0.75 4.76 4.46 3f6pA1 ASN 58 HB2 0.01 0.37 0.50 -0.04 2.88 3.72 3f6pA1 ASN 58 HB3 0.00 0.01 0.18 -0.04 2.79 2.94 3f6pA1 ASN 58 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 3f6pA1 ASN 58 HD22 0.00 0.03 0.01 -0.04 7.74 7.75 3f6pA1 LYS 59 H 0.00 0.17 0.16 -0.55 8.42 8.20 3f6pA1 LYS 59 HA 0.00 0.06 0.42 -0.75 4.32 4.05 3f6pA1 LYS 59 HB2 0.00 0.24 -0.01 -0.04 1.87 2.06 3f6pA1 LYS 59 HB3 0.00 -0.03 0.16 -0.04 1.79 1.88 3f6pA1 LYS 59 HG2 -0.00 0.02 0.01 -0.04 1.46 1.44 3f6pA1 LYS 59 HG3 0.00 -0.10 -0.08 -0.04 1.46 1.24 3f6pA1 LYS 59 HD2 0.00 0.04 -0.07 -0.04 1.69 1.62 3f6pA1 LYS 59 HD3 0.00 0.01 -0.06 -0.04 1.68 1.58 3f6pA1 LYS 59 HE2 0.00 -0.22 -0.27 -0.04 2.99 2.46 3f6pA1 LYS 59 HE3 0.00 0.28 -0.23 -0.04 2.99 3.01 3f6pA1 ASP 60 H 0.01 0.12 -1.38 -0.55 8.40 6.60 3f6pA1 ASP 60 HA 0.01 0.09 0.21 -0.75 4.63 4.18 3f6pA1 ASP 60 HB2 0.01 -0.10 -0.47 -0.04 2.71 2.10 3f6pA1 ASP 60 HB3 0.01 -0.08 -0.15 -0.04 2.70 2.44 3f6pA1 GLY 61 H 0.01 0.11 -0.46 -0.55 8.43 7.55 3f6pA1 GLY 61 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 3f6pA1 GLY 61 HA3 0.01 0.07 0.38 -0.51 4.01 3.95 3f6pA1 VAL 62 H 0.00 0.25 -0.01 -0.55 8.24 7.93 3f6pA1 VAL 62 HA 0.00 0.08 0.45 -0.75 4.13 3.90 3f6pA1 VAL 62 HB 0.00 0.09 0.16 -0.04 2.12 2.32 3f6pA1 VAL 62 HG13 0.00 0.02 -0.10 -0.04 0.97 0.84 3f6pA1 VAL 62 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.92 3f6pA1 GLU 63 H 0.01 0.31 -0.19 -0.55 8.60 8.18 3f6pA1 GLU 63 HA 0.01 0.08 0.37 -0.75 4.29 3.99 3f6pA1 GLU 63 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 3f6pA1 GLU 63 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 3f6pA1 GLU 63 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 3f6pA1 GLU 63 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 3f6pA1 VAL 64 H 0.01 1.05 -0.05 -0.55 8.24 8.70 3f6pA1 VAL 64 HA 0.02 -0.04 0.41 -0.75 4.13 3.76 3f6pA1 VAL 64 HB 0.01 0.11 0.09 -0.04 2.12 2.28 3f6pA1 VAL 64 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3f6pA1 VAL 64 HG23 0.01 0.00 -0.05 -0.04 0.95 0.87 3f6pA1 CYS 65 H 0.01 0.56 -0.14 -0.55 8.50 8.38 3f6pA1 CYS 65 HA 0.02 0.00 0.30 -0.75 4.58 4.14 3f6pA1 CYS 65 HB2 0.01 -0.05 0.07 -0.04 2.97 2.95 3f6pA1 CYS 65 HB3 0.01 0.13 0.16 -0.04 2.97 3.22 3f6pA1 ARG 66 H 0.01 0.50 -0.14 -0.55 8.46 8.27 3f6pA1 ARG 66 HA 0.01 0.15 0.41 -0.75 4.34 4.16 3f6pA1 ARG 66 HB2 0.01 -0.01 0.17 -0.04 1.90 2.03 3f6pA1 ARG 66 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.69 3f6pA1 ARG 66 HG2 0.00 0.07 0.07 -0.04 1.67 1.77 3f6pA1 ARG 66 HG3 0.01 0.06 0.07 -0.04 1.67 1.76 3f6pA1 ARG 66 HD2 0.00 -0.08 -0.07 -0.04 3.22 3.03 3f6pA1 ARG 66 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3f6pA1 GLU 67 H 0.02 0.51 -0.12 -0.55 8.60 8.46 3f6pA1 GLU 67 HA 0.01 0.01 0.39 -0.75 4.29 3.95 3f6pA1 GLU 67 HB2 0.03 0.01 0.18 -0.04 2.09 2.27 3f6pA1 GLU 67 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 3f6pA1 GLU 67 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 3f6pA1 GLU 67 HG3 0.02 0.34 0.11 -0.04 2.34 2.76 3f6pA1 VAL 68 H 0.05 0.52 -0.00 -0.55 8.24 8.26 3f6pA1 VAL 68 HA 0.20 -0.04 0.32 -0.75 4.13 3.85 3f6pA1 VAL 68 HB 0.07 0.12 0.08 -0.04 2.12 2.34 3f6pA1 VAL 68 HG13 0.16 0.02 -0.19 -0.04 0.97 0.92 3f6pA1 VAL 68 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.94 3f6pA1 ARG 69 H 0.04 0.54 -0.31 -0.55 8.46 8.18 3f6pA1 ARG 69 HA 0.04 0.28 0.54 -0.75 4.34 4.45 3f6pA1 ARG 69 HB2 0.02 0.12 0.18 -0.04 1.90 2.18 3f6pA1 ARG 69 HB3 0.01 -0.09 0.05 -0.04 1.80 1.73 3f6pA1 ARG 69 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 3f6pA1 ARG 69 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 3f6pA1 ARG 69 HD2 0.02 -0.09 0.07 -0.04 3.22 3.17 3f6pA1 ARG 69 HD3 0.03 0.22 0.15 -0.04 3.22 3.59 3f6pA1 LYS 70 H -0.00 0.59 -0.22 -0.55 8.42 8.23 3f6pA1 LYS 70 HA -0.03 -0.04 0.40 -0.75 4.32 3.90 3f6pA1 LYS 70 HB2 -0.03 0.13 0.14 -0.04 1.87 2.06 3f6pA1 LYS 70 HB3 -0.04 -0.14 0.13 -0.04 1.79 1.70 3f6pA1 LYS 70 HG2 -0.00 0.36 0.19 -0.04 1.46 1.96 3f6pA1 LYS 70 HG3 -0.01 -0.18 0.04 -0.04 1.46 1.27 3f6pA1 LYS 70 HD2 -0.02 -0.08 0.04 -0.04 1.69 1.59 3f6pA1 LYS 70 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 3f6pA1 LYS 70 HE2 -0.00 0.05 -0.09 -0.04 2.99 2.91 3f6pA1 LYS 70 HE3 -0.00 -0.10 -0.04 -0.04 2.99 2.80 3f6pA1 LYS 71 H -0.11 0.35 -0.52 -0.55 8.42 7.59 3f6pA1 LYS 71 HA -0.22 0.11 0.71 -0.75 4.32 4.16 3f6pA1 LYS 71 HB2 -0.63 0.00 -0.04 -0.04 1.87 1.16 3f6pA1 LYS 71 HB3 -0.66 -0.07 0.09 -0.04 1.79 1.11 3f6pA1 LYS 71 HG2 -0.17 0.05 0.01 -0.04 1.46 1.31 3f6pA1 LYS 71 HG3 -0.14 -0.05 -0.64 -0.04 1.46 0.59 3f6pA1 LYS 71 HD2 -0.12 -0.03 -0.08 -0.04 1.69 1.42 3f6pA1 LYS 71 HD3 -0.16 -0.03 -0.02 -0.04 1.68 1.42 3f6pA1 LYS 71 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.87 3f6pA1 LYS 71 HE3 -0.06 -0.00 -0.06 -0.04 2.99 2.83 3f6pA1 TYR 72 H -0.03 0.56 0.33 -0.55 8.29 8.60 3f6pA1 TYR 72 HA -0.00 0.15 1.03 -0.75 4.56 4.98 3f6pA1 TYR 72 HB2 -0.00 0.01 -0.02 -0.04 3.06 3.01 3f6pA1 TYR 72 HB3 -0.00 -0.09 0.05 -0.04 2.98 2.90 3f6pA1 TYR 72 HD2 -0.00 0.00 0.03 -0.04 7.15 7.14 3f6pA1 TYR 72 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.74 3f6pA1 ASP 73 H 0.12 0.11 0.13 -0.55 8.40 8.22 3f6pA1 ASP 73 HA 0.05 0.28 0.92 -0.75 4.63 5.13 3f6pA1 ASP 73 HB2 0.04 -0.03 0.07 -0.04 2.71 2.75 3f6pA1 ASP 73 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 3f6pA1 MET 74 H 0.08 -0.01 -0.12 -0.55 8.47 7.87 3f6pA1 MET 74 HA 0.02 0.13 0.49 -0.75 4.52 4.40 3f6pA1 MET 74 HB2 -0.01 0.22 -0.03 -0.04 2.15 2.29 3f6pA1 MET 74 HB3 0.01 -0.07 0.05 -0.04 2.03 1.97 3f6pA1 MET 74 HG2 -0.01 0.06 -0.51 -0.04 2.63 2.13 3f6pA1 MET 74 HG3 -0.04 0.08 -0.33 -0.04 2.56 2.23 3f6pA1 MET 74 HE3 -0.24 0.01 -0.06 -0.04 2.10 1.76 3f6pA1 PRO 75 HA -0.00 0.01 0.42 -0.51 4.44 4.36 3f6pA1 PRO 75 HB2 -0.03 -0.11 0.04 -0.04 2.28 2.13 3f6pA1 PRO 75 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 3f6pA1 PRO 75 HG2 -0.01 0.08 0.10 -0.04 2.03 2.16 3f6pA1 PRO 75 HG3 -0.01 0.08 0.17 -0.04 2.03 2.23 3f6pA1 PRO 75 HD2 -0.01 0.55 0.38 -0.04 3.68 4.55 3f6pA1 PRO 75 HD3 0.00 0.10 0.33 -0.04 3.65 4.04 3f6pA1 ILE 76 H -0.01 0.16 0.26 -0.55 8.25 8.12 3f6pA1 ILE 76 HA -0.02 0.19 0.93 -0.75 4.18 4.53 3f6pA1 ILE 76 HB 0.01 -0.06 0.16 -0.04 1.89 1.95 3f6pA1 ILE 76 HG12 -0.00 -0.05 -0.10 -0.04 1.49 1.30 3f6pA1 ILE 76 HG13 0.01 0.34 -0.29 -0.04 1.21 1.22 3f6pA1 ILE 76 HG23 -0.00 -0.04 -0.22 -0.04 0.93 0.62 3f6pA1 ILE 76 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 3f6pA1 ILE 77 H -0.04 0.81 0.30 -0.55 8.25 8.77 3f6pA1 ILE 77 HA -0.02 0.20 0.88 -0.75 4.18 4.49 3f6pA1 ILE 77 HB -0.08 -0.05 0.05 -0.04 1.89 1.77 3f6pA1 ILE 77 HG12 -0.06 0.03 -0.23 -0.04 1.49 1.19 3f6pA1 ILE 77 HG13 -0.07 0.03 -0.30 -0.04 1.21 0.84 3f6pA1 ILE 77 HG23 -0.09 -0.02 -0.39 -0.04 0.93 0.39 3f6pA1 ILE 77 HD13 -0.11 0.02 -0.27 -0.04 0.88 0.48 3f6pA1 MET 78 H 0.04 0.71 0.33 -0.55 8.47 9.00 3f6pA1 MET 78 HA 0.01 0.25 0.76 -0.75 4.52 4.78 3f6pA1 MET 78 HB2 0.08 -0.02 0.17 -0.04 2.15 2.34 3f6pA1 MET 78 HB3 0.03 -0.06 0.02 -0.04 2.03 1.97 3f6pA1 MET 78 HG2 0.04 0.11 0.03 -0.04 2.63 2.77 3f6pA1 MET 78 HG3 0.02 -0.08 0.02 -0.04 2.56 2.47 3f6pA1 MET 78 HE3 0.01 0.03 -0.15 -0.04 2.10 1.94 3f6pA1 LEU 79 H 0.02 0.61 0.28 -0.55 8.37 8.73 3f6pA1 LEU 79 HA 0.04 0.30 0.85 -0.75 4.35 4.78 3f6pA1 LEU 79 HB2 0.04 -0.20 0.08 -0.04 1.64 1.52 3f6pA1 LEU 79 HB3 0.10 0.02 -0.03 -0.04 1.64 1.68 3f6pA1 LEU 79 HG -0.02 0.01 -0.33 -0.04 1.64 1.27 3f6pA1 LEU 79 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.73 3f6pA1 LEU 79 HD23 -0.14 0.03 -0.23 -0.04 0.89 0.51 3f6pA1 THR 80 H 0.11 0.70 0.30 -0.55 8.28 8.83 3f6pA1 THR 80 HA 0.04 0.04 0.96 -0.75 4.39 4.68 3f6pA1 THR 80 HB -0.02 -0.13 0.02 -0.04 4.32 4.15 3f6pA1 THR 80 HG23 0.00 0.06 -0.37 -0.04 1.22 0.86 3f6pA1 ALA 81 H 0.02 0.07 0.16 -0.55 8.40 8.10 3f6pA1 ALA 81 HA 0.05 0.15 0.66 -0.75 4.34 4.45 3f6pA1 ALA 81 HB3 0.01 -0.01 0.13 -0.04 1.41 1.51 3f6pA1 LYS 82 H 0.03 0.25 0.25 -0.55 8.42 8.40 3f6pA1 LYS 82 HA 0.06 0.16 0.58 -0.75 4.32 4.36 3f6pA1 LYS 82 HB2 0.03 -0.03 0.16 -0.04 1.87 1.99 3f6pA1 LYS 82 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 3f6pA1 LYS 82 HG2 0.07 -0.06 -0.11 -0.04 1.46 1.33 3f6pA1 LYS 82 HG3 0.06 0.44 -0.10 -0.04 1.46 1.82 3f6pA1 LYS 82 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 3f6pA1 LYS 82 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 3f6pA1 LYS 82 HE2 0.06 -0.05 -0.09 -0.04 2.99 2.86 3f6pA1 LYS 82 HE3 0.05 0.20 -0.21 -0.04 2.99 2.99 3f6pA1 ASP 83 H 0.01 0.01 -0.05 -0.55 8.40 7.82 3f6pA1 ASP 83 HA 0.01 0.27 0.61 -0.75 4.63 4.76 3f6pA1 ASP 83 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 3f6pA1 ASP 83 HB3 0.01 0.03 0.06 -0.04 2.70 2.75 3f6pA1 SER 84 H -0.01 0.23 -0.48 -0.55 8.46 7.65 3f6pA1 SER 84 HA -0.02 0.24 1.03 -0.75 4.49 4.99 3f6pA1 SER 84 HB2 -0.01 0.08 -0.05 -0.04 3.95 3.93 3f6pA1 SER 84 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.94 3f6pA1 GLU 85 H -0.03 0.25 0.09 -0.55 8.60 8.36 3f6pA1 GLU 85 HA -0.07 0.18 0.40 -0.75 4.29 4.05 3f6pA1 GLU 85 HB2 -0.02 0.08 0.09 -0.04 2.09 2.19 3f6pA1 GLU 85 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 3f6pA1 GLU 85 HG2 -0.05 -0.04 -0.17 -0.04 2.34 2.04 3f6pA1 GLU 85 HG3 -0.04 0.04 0.03 -0.04 2.34 2.33 3f6pA1 ILE 86 H -0.04 0.12 -0.02 -0.55 8.25 7.75 3f6pA1 ILE 86 HA -0.05 0.12 0.37 -0.75 4.18 3.86 3f6pA1 ILE 86 HB -0.03 0.05 0.10 -0.04 1.89 1.97 3f6pA1 ILE 86 HG12 -0.02 0.05 -0.01 -0.04 1.49 1.47 3f6pA1 ILE 86 HG13 -0.03 -0.02 -0.11 -0.04 1.21 1.00 3f6pA1 ILE 86 HG23 -0.03 0.00 -0.03 -0.04 0.93 0.84 3f6pA1 ILE 86 HD13 -0.02 0.02 0.03 -0.04 0.88 0.86 3f6pA1 ASP 87 H -0.06 0.06 -0.39 -0.55 8.40 7.46 3f6pA1 ASP 87 HA -0.05 0.06 0.37 -0.75 4.63 4.26 3f6pA1 ASP 87 HB2 -0.06 0.15 0.04 -0.04 2.71 2.80 3f6pA1 ASP 87 HB3 -0.05 -0.03 0.00 -0.04 2.70 2.59 3f6pA1 LYS 88 H -0.19 0.29 -0.40 -0.55 8.42 7.56 3f6pA1 LYS 88 HA -0.51 0.04 0.50 -0.75 4.32 3.60 3f6pA1 LYS 88 HB2 -0.39 0.13 0.13 -0.04 1.87 1.70 3f6pA1 LYS 88 HB3 -1.49 -0.00 -0.05 -0.04 1.79 0.21 3f6pA1 LYS 88 HG2 -0.53 -0.05 -0.09 -0.04 1.46 0.74 3f6pA1 LYS 88 HG3 -0.24 0.02 -0.00 -0.04 1.46 1.20 3f6pA1 LYS 88 HD2 -0.14 -0.06 -0.03 -0.04 1.69 1.42 3f6pA1 LYS 88 HD3 -0.11 -0.02 -0.05 -0.04 1.68 1.46 3f6pA1 LYS 88 HE2 0.06 -0.06 -0.02 -0.04 2.99 2.92 3f6pA1 LYS 88 HE3 -0.03 -0.03 -0.14 -0.04 2.99 2.75 3f6pA1 VAL 89 H -0.16 0.43 0.01 -0.55 8.24 7.97 3f6pA1 VAL 89 HA -0.07 0.11 0.49 -0.75 4.13 3.91 3f6pA1 VAL 89 HB -0.06 -0.03 0.12 -0.04 2.12 2.11 3f6pA1 VAL 89 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 3f6pA1 VAL 89 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 3f6pA1 ILE 90 H -0.06 0.63 -0.04 -0.55 8.25 8.22 3f6pA1 ILE 90 HA -0.02 0.04 0.20 -0.75 4.18 3.64 3f6pA1 ILE 90 HB -0.03 0.05 0.10 -0.04 1.89 1.96 3f6pA1 ILE 90 HG12 -0.01 -0.05 -0.03 -0.04 1.49 1.36 3f6pA1 ILE 90 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.05 3f6pA1 ILE 90 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.83 3f6pA1 ILE 90 HD13 -0.01 0.00 0.00 -0.04 0.88 0.83 3f6pA1 GLY 91 H -0.03 0.23 -0.33 -0.55 8.43 7.75 3f6pA1 GLY 91 HA2 0.00 0.02 0.33 -0.51 4.01 3.84 3f6pA1 GLY 91 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 3f6pA1 LEU 92 H 0.02 0.25 -0.23 -0.55 8.37 7.87 3f6pA1 LEU 92 HA 0.03 0.35 0.38 -0.75 4.35 4.36 3f6pA1 LEU 92 HB2 0.04 0.06 0.08 -0.04 1.64 1.77 3f6pA1 LEU 92 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 3f6pA1 LEU 92 HG 0.05 0.16 -0.15 -0.04 1.64 1.66 3f6pA1 LEU 92 HD13 0.12 -0.04 -0.28 -0.04 0.93 0.69 3f6pA1 LEU 92 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 3f6pA1 GLU 93 H 0.00 0.28 -0.44 -0.55 8.60 7.90 3f6pA1 GLU 93 HA 0.01 0.10 0.55 -0.75 4.29 4.19 3f6pA1 GLU 93 HB2 -0.00 0.15 0.09 -0.04 2.09 2.29 3f6pA1 GLU 93 HB3 -0.00 -0.05 0.00 -0.04 1.99 1.90 3f6pA1 GLU 93 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 3f6pA1 GLU 93 HG3 -0.00 0.06 -0.09 -0.04 2.34 2.27 3f6pA1 ILE 94 H 0.01 0.33 -0.20 -0.55 8.25 7.84 3f6pA1 ILE 94 HA 0.00 0.26 1.05 -0.75 4.18 4.74 3f6pA1 ILE 94 HB 0.00 -0.01 0.18 -0.04 1.89 2.02 3f6pA1 ILE 94 HG12 -0.00 -0.13 -0.04 -0.04 1.49 1.28 3f6pA1 ILE 94 HG13 0.00 0.21 0.16 -0.04 1.21 1.54 3f6pA1 ILE 94 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.72 3f6pA1 ILE 94 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 3f6pA1 GLY 95 H 0.01 0.26 -0.25 -0.55 8.43 7.91 3f6pA1 GLY 95 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 3f6pA1 GLY 95 HA3 0.01 0.21 0.89 -0.51 4.01 4.60 3f6pA1 ALA 96 H 0.01 0.30 -0.02 -0.55 8.40 8.15 3f6pA1 ALA 96 HA 0.01 0.06 0.52 -0.75 4.34 4.18 3f6pA1 ALA 96 HB3 0.02 -0.05 -0.11 -0.04 1.41 1.23 3f6pA1 ASP 97 H 0.01 0.52 0.42 -0.55 8.40 8.80 3f6pA1 ASP 97 HA 0.01 0.22 0.86 -0.75 4.63 4.97 3f6pA1 ASP 97 HB2 -0.01 -0.04 0.13 -0.04 2.71 2.75 3f6pA1 ASP 97 HB3 -0.01 0.00 0.15 -0.04 2.70 2.80 3f6pA1 ASP 98 H 0.02 0.29 0.25 -0.55 8.40 8.41 3f6pA1 ASP 98 HA 0.02 0.10 0.54 -0.75 4.63 4.54 3f6pA1 ASP 98 HB2 -0.04 0.13 -0.48 -0.04 2.71 2.27 3f6pA1 ASP 98 HB3 -0.06 -0.08 -0.10 -0.04 2.70 2.42 3f6pA1 TYR 99 H -0.22 0.32 0.24 -0.55 8.29 8.08 3f6pA1 TYR 99 HA -0.04 0.21 0.80 -0.75 4.56 4.77 3f6pA1 TYR 99 HB2 -0.01 -0.03 0.06 -0.04 3.06 3.03 3f6pA1 TYR 99 HB3 -0.01 0.06 -0.07 -0.04 2.98 2.91 3f6pA1 TYR 99 HD2 -0.01 -0.00 -0.27 -0.04 7.15 6.83 3f6pA1 TYR 99 HE2 0.00 0.00 -0.09 -0.04 6.85 6.72 3f6pA1 VAL 100 H 0.11 0.65 0.32 -0.55 8.24 8.77 3f6pA1 VAL 100 HA -0.09 0.11 0.74 -0.75 4.13 4.14 3f6pA1 VAL 100 HB -0.20 -0.03 -0.01 -0.04 2.12 1.85 3f6pA1 VAL 100 HG13 -0.31 -0.01 -0.17 -0.04 0.97 0.44 3f6pA1 VAL 100 HG23 -0.19 0.01 -0.25 -0.04 0.95 0.47 3f6pA1 THR 101 H 0.12 0.15 0.06 -0.55 8.28 8.06 3f6pA1 THR 101 HA 0.17 0.27 0.80 -0.75 4.39 4.87 3f6pA1 THR 101 HB 0.12 -0.02 -0.23 -0.04 4.32 4.14 3f6pA1 THR 101 HG23 0.25 0.02 -0.14 -0.04 1.22 1.31 3f6pA1 LYS 102 H 0.13 0.41 0.28 -0.55 8.42 8.68 3f6pA1 LYS 102 HA 0.15 0.01 0.66 -0.75 4.32 4.38 3f6pA1 LYS 102 HB2 0.07 -0.06 0.08 -0.04 1.87 1.92 3f6pA1 LYS 102 HB3 0.01 -0.01 0.03 -0.04 1.79 1.77 3f6pA1 LYS 102 HG2 0.41 0.02 -0.16 -0.04 1.46 1.69 3f6pA1 LYS 102 HG3 0.21 0.13 -0.12 -0.04 1.46 1.64 3f6pA1 LYS 102 HD2 0.07 -0.01 -0.05 -0.04 1.69 1.66 3f6pA1 LYS 102 HD3 0.20 -0.01 -0.10 -0.04 1.68 1.72 3f6pA1 LYS 102 HE2 0.06 -0.01 -0.11 -0.04 2.99 2.89 3f6pA1 LYS 102 HE3 0.06 -0.05 -0.08 -0.04 2.99 2.87 3f6pA1 PRO 103 HA -0.19 -0.01 0.41 -0.51 4.44 4.15 3f6pA1 PRO 103 HB2 -0.12 0.07 -0.02 -0.04 2.28 2.16 3f6pA1 PRO 103 HB3 -0.10 0.00 0.09 -0.04 2.02 1.97 3f6pA1 PRO 103 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 3f6pA1 PRO 103 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 3f6pA1 PRO 103 HD2 0.01 0.11 0.42 -0.04 3.68 4.18 3f6pA1 PRO 103 HD3 -0.01 0.05 0.14 -0.04 3.65 3.78 3f6pA1 PHE 104 H -0.74 0.15 0.18 -0.55 8.34 7.38 3f6pA1 PHE 104 HA 0.01 0.18 0.93 -0.75 4.62 4.99 3f6pA1 PHE 104 HB2 0.00 -0.05 0.03 -0.04 3.15 3.10 3f6pA1 PHE 104 HB3 0.01 0.38 -0.01 -0.04 3.06 3.40 3f6pA1 PHE 104 HD2 0.01 0.12 -0.41 -0.04 7.28 6.96 3f6pA1 PHE 104 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 3f6pA1 PHE 104 HZ 0.01 0.00 -0.09 -0.04 7.32 7.20 3f6pA1 SER 105 H 0.15 0.14 0.16 -0.55 8.46 8.36 3f6pA1 SER 105 HA 0.05 0.20 0.62 -0.75 4.49 4.61 3f6pA1 SER 105 HB2 0.05 -0.01 0.15 -0.04 3.95 4.11 3f6pA1 SER 105 HB3 0.05 0.13 0.11 -0.04 3.93 4.18 3f6pA1 THR 106 H 0.08 0.21 0.18 -0.55 8.28 8.21 3f6pA1 THR 106 HA 0.16 0.11 0.39 -0.75 4.39 4.31 3f6pA1 THR 106 HB 0.06 -0.01 0.13 -0.04 4.32 4.46 3f6pA1 THR 106 HG23 0.05 0.03 -0.07 -0.04 1.22 1.20 3f6pA1 ARG 107 H 0.06 0.05 -0.15 -0.55 8.46 7.87 3f6pA1 ARG 107 HA 0.03 0.14 0.32 -0.75 4.34 4.08 3f6pA1 ARG 107 HB2 0.03 0.04 0.08 -0.04 1.90 2.01 3f6pA1 ARG 107 HB3 0.03 -0.09 0.06 -0.04 1.80 1.76 3f6pA1 ARG 107 HG2 0.02 0.02 -0.25 -0.04 1.67 1.41 3f6pA1 ARG 107 HG3 0.01 0.05 0.00 -0.04 1.67 1.69 3f6pA1 ARG 107 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 3f6pA1 ARG 107 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 3f6pA1 GLU 108 H 0.07 0.00 -0.31 -0.55 8.60 7.81 3f6pA1 GLU 108 HA 0.00 0.11 0.43 -0.75 4.29 4.07 3f6pA1 GLU 108 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 3f6pA1 GLU 108 HB3 0.10 0.03 0.13 -0.04 1.99 2.20 3f6pA1 GLU 108 HG2 -0.05 0.03 -0.24 -0.04 2.34 2.04 3f6pA1 GLU 108 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 3f6pA1 LEU 109 H 0.07 0.50 -0.15 -0.55 8.37 8.24 3f6pA1 LEU 109 HA -0.22 0.01 0.30 -0.75 4.35 3.68 3f6pA1 LEU 109 HB2 -0.09 -0.03 -0.01 -0.04 1.64 1.48 3f6pA1 LEU 109 HB3 0.06 0.09 0.13 -0.04 1.64 1.88 3f6pA1 LEU 109 HG -0.08 0.04 -0.39 -0.04 1.64 1.17 3f6pA1 LEU 109 HD13 -0.33 -0.01 -0.09 -0.04 0.93 0.46 3f6pA1 LEU 109 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 3f6pA1 LEU 110 H 0.02 0.56 -0.11 -0.55 8.37 8.29 3f6pA1 LEU 110 HA 0.03 0.04 0.33 -0.75 4.35 4.00 3f6pA1 LEU 110 HB2 0.03 0.03 0.06 -0.04 1.64 1.73 3f6pA1 LEU 110 HB3 0.06 0.03 0.00 -0.04 1.64 1.69 3f6pA1 LEU 110 HG 0.05 0.11 0.05 -0.04 1.64 1.81 3f6pA1 LEU 110 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 3f6pA1 LEU 110 HD23 0.10 0.01 -0.10 -0.04 0.89 0.85 3f6pA1 ALA 111 H -0.00 0.45 -0.20 -0.55 8.40 8.10 3f6pA1 ALA 111 HA -0.00 0.03 0.45 -0.75 4.34 4.06 3f6pA1 ALA 111 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3f6pA1 ARG 112 H -0.06 0.63 -0.12 -0.55 8.46 8.36 3f6pA1 ARG 112 HA -0.07 0.02 0.40 -0.75 4.34 3.94 3f6pA1 ARG 112 HB2 -0.13 0.09 0.10 -0.04 1.90 1.92 3f6pA1 ARG 112 HB3 -0.12 -0.05 -0.08 -0.04 1.80 1.51 3f6pA1 ARG 112 HG2 -0.09 0.03 0.06 -0.04 1.67 1.63 3f6pA1 ARG 112 HG3 -0.14 -0.10 -0.04 -0.04 1.67 1.34 3f6pA1 ARG 112 HD2 -0.16 0.03 0.00 -0.04 3.22 3.05 3f6pA1 ARG 112 HD3 -0.10 0.01 0.02 -0.04 3.22 3.10 3f6pA1 VAL 113 H -0.08 0.53 -0.16 -0.55 8.24 7.98 3f6pA1 VAL 113 HA -0.11 0.02 0.34 -0.75 4.13 3.63 3f6pA1 VAL 113 HB -0.11 0.06 0.08 -0.04 2.12 2.11 3f6pA1 VAL 113 HG13 -0.42 -0.00 -0.21 -0.04 0.97 0.29 3f6pA1 VAL 113 HG23 -0.19 0.02 -0.09 -0.04 0.95 0.65 3f6pA1 LYS 114 H 0.01 0.58 -0.10 -0.55 8.42 8.35 3f6pA1 LYS 114 HA 0.06 0.05 0.41 -0.75 4.32 4.08 3f6pA1 LYS 114 HB2 0.09 0.01 0.10 -0.04 1.87 2.02 3f6pA1 LYS 114 HB3 0.02 0.03 0.15 -0.04 1.79 1.95 3f6pA1 LYS 114 HG2 0.02 0.00 -0.21 -0.04 1.46 1.22 3f6pA1 LYS 114 HG3 0.04 -0.00 0.01 -0.04 1.46 1.47 3f6pA1 LYS 114 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3f6pA1 LYS 114 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3f6pA1 LYS 114 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3f6pA1 LYS 114 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 3f6pA1 ALA 115 H -0.02 0.63 -0.10 -0.55 8.40 8.37 3f6pA1 ALA 115 HA -0.01 0.00 0.33 -0.75 4.34 3.91 3f6pA1 ALA 115 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 3f6pA1 ASN 116 H -0.04 0.46 -0.33 -0.55 8.53 8.08 3f6pA1 ASN 116 HA -0.02 0.05 0.48 -0.75 4.76 4.51 3f6pA1 ASN 116 HB2 -0.06 0.12 0.10 -0.04 2.88 3.01 3f6pA1 ASN 116 HB3 -0.04 -0.04 -0.05 -0.04 2.79 2.62 3f6pA1 ASN 116 HD21 -0.07 -0.13 -0.05 -0.04 7.03 6.74 3f6pA1 ASN 116 HD22 -0.07 0.63 0.10 -0.04 7.74 8.36 3f6pA1 LEU 117 H -0.02 0.48 -0.10 -0.55 8.37 8.19 3f6pA1 LEU 117 HA -0.01 0.09 0.52 -0.75 4.35 4.20 3f6pA1 LEU 117 HB2 0.02 0.05 0.15 -0.04 1.64 1.82 3f6pA1 LEU 117 HB3 0.03 -0.05 0.02 -0.04 1.64 1.59 3f6pA1 LEU 117 HG -0.05 0.08 -0.01 -0.04 1.64 1.61 3f6pA1 LEU 117 HD13 0.08 -0.05 -0.13 -0.04 0.93 0.80 3f6pA1 LEU 117 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 3f6pA1 ARG 118 H -0.00 0.38 -0.34 -0.55 8.46 7.95 3f6pA1 ARG 118 HA 0.00 0.18 0.79 -0.75 4.34 4.56 3f6pA1 ARG 118 HB2 0.00 0.02 0.04 -0.04 1.90 1.91 3f6pA1 ARG 118 HB3 0.00 -0.10 0.13 -0.04 1.80 1.79 3f6pA1 ARG 118 HG2 0.01 0.01 -0.14 -0.04 1.67 1.51 3f6pA1 ARG 118 HG3 0.02 0.18 0.00 -0.04 1.67 1.83 3f6pA1 ARG 118 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 3f6pA1 ARG 118 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 3f6pA1 ARG 119 H -0.01 0.27 -0.38 -0.55 8.46 7.79 3f6pA1 ARG 119 HA -0.01 -0.10 0.42 -0.75 4.34 3.91 3f6pA1 ARG 119 HB2 -0.01 0.01 0.18 -0.04 1.90 2.04 3f6pA1 ARG 119 HB3 -0.01 0.08 0.13 -0.04 1.80 1.96 3f6pA1 ARG 119 HG2 -0.00 0.22 -0.21 -0.04 1.67 1.63 3f6pA1 ARG 119 HG3 -0.01 -0.13 0.05 -0.04 1.67 1.54 3f6pA1 ARG 119 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 3f6pA1 ARG 119 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 3f6pA1 GLN 120 H -0.00 -0.00 0.13 -0.55 8.47 8.05 3f6pA1 GLN 120 HA -0.00 0.14 0.18 -0.75 4.36 3.92 3f6pA1 GLN 120 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 3f6pA1 GLN 120 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 3f6pA1 GLN 120 HG2 0.00 0.01 0.06 -0.04 2.40 2.43 3f6pA1 GLN 120 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 3f6pA1 GLN 120 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.91 3f6pA1 GLN 120 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70