============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 37 0.840 29.201 1.848 55.904 -99.200 -91.000 PHE 61 1.000 17.424 -12.687 57.919 -99.200 -91.000 PHE 73 1.000 15.722 3.452 59.620 -99.200 -91.000 PHE 86 1.000 13.818 -0.431 55.476 -99.200 -91.000 TYR 87 0.840 5.606 3.605 56.547 -99.200 -91.000 PHE 88 1.000 7.353 10.822 51.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bf5B1 ASN 11 HA -0.59 -0.03 0.19 -0.75 4.76 3.57 2bf5B1 ASN 11 HB2 -0.30 0.01 0.04 -0.04 2.88 2.59 2bf5B1 ASN 11 HB3 -0.14 -0.02 0.01 -0.04 2.79 2.60 2bf5B1 ASN 11 HD21 -0.09 0.01 -0.03 -0.04 7.03 6.88 2bf5B1 ASN 11 HD22 -0.28 0.04 0.04 -0.04 7.74 7.50 2bf5B1 ASN 12 H -0.05 0.16 0.06 -0.55 8.53 8.16 2bf5B1 ASN 12 HA -0.00 0.17 0.51 -0.75 4.76 4.68 2bf5B1 ASN 12 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 2bf5B1 ASN 12 HB3 -0.01 -0.00 -0.12 -0.04 2.79 2.62 2bf5B1 ASN 12 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.89 2bf5B1 ASN 12 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 2bf5B1 VAL 13 H 0.04 0.67 0.31 -0.55 8.24 8.70 2bf5B1 VAL 13 HA 0.05 0.09 0.68 -0.75 4.13 4.19 2bf5B1 VAL 13 HB 0.19 0.10 -0.18 -0.04 2.12 2.19 2bf5B1 VAL 13 HG13 0.16 -0.02 -0.61 -0.04 0.97 0.46 2bf5B1 VAL 13 HG23 0.16 0.03 -0.45 -0.04 0.95 0.65 2bf5B1 GLY 14 H -0.09 0.51 0.30 -0.55 8.43 8.60 2bf5B1 GLY 14 HA2 -0.85 -0.04 0.35 -0.51 4.01 2.96 2bf5B1 GLY 14 HA3 -0.24 0.33 0.95 -0.51 4.01 4.54 2bf5B1 PRO 15 HA -0.17 0.14 0.60 -0.51 4.44 4.50 2bf5B1 PRO 15 HB2 -0.01 0.04 -0.10 -0.04 2.28 2.16 2bf5B1 PRO 15 HB3 -0.10 0.01 0.05 -0.04 2.02 1.94 2bf5B1 PRO 15 HG2 -0.07 -0.03 0.04 -0.04 2.03 1.93 2bf5B1 PRO 15 HG3 -0.03 0.01 0.00 -0.04 2.03 1.96 2bf5B1 PRO 15 HD2 -0.21 0.31 0.23 -0.04 3.68 3.97 2bf5B1 PRO 15 HD3 -0.59 0.07 0.18 -0.04 3.65 3.27 2bf5B1 ILE 16 H 0.04 0.69 0.31 -0.55 8.25 8.74 2bf5B1 ILE 16 HA 0.01 0.26 1.02 -0.75 4.18 4.72 2bf5B1 ILE 16 HB -0.01 -0.10 0.03 -0.04 1.89 1.77 2bf5B1 ILE 16 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.34 2bf5B1 ILE 16 HG13 -0.04 0.02 -0.36 -0.04 1.21 0.79 2bf5B1 ILE 16 HG23 -0.00 -0.02 -0.27 -0.04 0.93 0.60 2bf5B1 ILE 16 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.61 2bf5B1 ILE 17 H 0.09 0.69 0.29 -0.55 8.25 8.77 2bf5B1 ILE 17 HA 0.13 0.14 1.09 -0.75 4.18 4.79 2bf5B1 ILE 17 HB 0.05 -0.04 0.02 -0.04 1.89 1.87 2bf5B1 ILE 17 HG12 0.08 0.20 -0.07 -0.04 1.49 1.66 2bf5B1 ILE 17 HG13 0.06 -0.10 -0.65 -0.04 1.21 0.48 2bf5B1 ILE 17 HG23 0.05 0.09 -0.14 -0.04 0.93 0.89 2bf5B1 ILE 17 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 2bf5B1 ARG 18 H 0.13 0.20 0.19 -0.55 8.46 8.44 2bf5B1 ARG 18 HA -0.38 0.06 0.68 -0.75 4.34 3.95 2bf5B1 ARG 18 HB2 -0.05 -0.02 0.17 -0.04 1.90 1.95 2bf5B1 ARG 18 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.79 2bf5B1 ARG 18 HG2 -0.22 0.22 -0.00 -0.04 1.67 1.62 2bf5B1 ARG 18 HG3 -0.64 0.04 0.17 -0.04 1.67 1.19 2bf5B1 ARG 18 HD2 -0.05 -0.03 0.04 -0.04 3.22 3.13 2bf5B1 ARG 18 HD3 -0.10 -0.00 0.04 -0.04 3.22 3.11 2bf5B1 ALA 19 H -0.26 0.59 0.24 -0.55 8.40 8.42 2bf5B1 ALA 19 HA -0.05 -0.07 0.40 -0.75 4.34 3.87 2bf5B1 ALA 19 HB3 -0.09 0.02 0.08 -0.04 1.41 1.39 2bf5B1 GLY 20 H -0.03 0.18 0.27 -0.55 8.43 8.31 2bf5B1 GLY 20 HA2 -0.02 0.06 0.30 -0.51 4.01 3.83 2bf5B1 GLY 20 HA3 -0.02 0.17 0.73 -0.51 4.01 4.38 2bf5B1 ASP 21 H -0.00 0.22 0.16 -0.55 8.40 8.24 2bf5B1 ASP 21 HA -0.01 0.11 0.18 -0.75 4.63 4.16 2bf5B1 ASP 21 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 2bf5B1 ASP 21 HB3 0.00 0.08 0.11 -0.04 2.70 2.86 2bf5B1 LEU 22 H 0.01 0.10 -0.27 -0.55 8.37 7.66 2bf5B1 LEU 22 HA -0.01 0.19 0.74 -0.75 4.35 4.52 2bf5B1 LEU 22 HB2 0.03 0.07 -0.07 -0.04 1.64 1.63 2bf5B1 LEU 22 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 2bf5B1 LEU 22 HG 0.05 -0.06 -0.06 -0.04 1.64 1.53 2bf5B1 LEU 22 HD13 0.10 0.02 -0.08 -0.04 0.93 0.93 2bf5B1 LEU 22 HD23 0.07 0.00 -0.11 -0.04 0.89 0.82 2bf5B1 VAL 23 H -0.00 0.39 -0.22 -0.55 8.24 7.86 2bf5B1 VAL 23 HA 0.01 0.07 0.21 -0.75 4.13 3.66 2bf5B1 VAL 23 HB -0.01 0.05 0.16 -0.04 2.12 2.29 2bf5B1 VAL 23 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 2bf5B1 VAL 23 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.80 2bf5B1 GLU 24 H -0.01 0.18 -0.07 -0.55 8.60 8.15 2bf5B1 GLU 24 HA -0.01 0.02 0.34 -0.75 4.29 3.89 2bf5B1 GLU 24 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2bf5B1 GLU 24 HB3 -0.01 0.11 0.05 -0.04 1.99 2.09 2bf5B1 GLU 24 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.29 2bf5B1 GLU 24 HG3 -0.02 0.00 -0.19 -0.04 2.34 2.09 2bf5B1 PRO 25 HA -0.05 0.04 0.53 -0.51 4.44 4.45 2bf5B1 PRO 25 HB2 -0.09 0.06 -0.00 -0.04 2.28 2.20 2bf5B1 PRO 25 HB3 -0.12 0.02 0.01 -0.04 2.02 1.89 2bf5B1 PRO 25 HG2 -0.05 0.15 0.09 -0.04 2.03 2.18 2bf5B1 PRO 25 HG3 -0.05 0.12 -0.09 -0.04 2.03 1.97 2bf5B1 PRO 25 HD2 -0.02 -0.05 -0.46 -0.04 3.68 3.10 2bf5B1 PRO 25 HD3 -0.02 0.07 -0.00 -0.04 3.65 3.65 2bf5B1 VAL 26 H -0.03 0.58 -0.27 -0.55 8.24 7.98 2bf5B1 VAL 26 HA -0.02 -0.01 0.48 -0.75 4.13 3.82 2bf5B1 VAL 26 HB 0.00 0.12 0.10 -0.04 2.12 2.30 2bf5B1 VAL 26 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 2bf5B1 VAL 26 HG23 0.01 0.01 -0.03 -0.04 0.95 0.89 2bf5B1 ILE 27 H -0.01 0.61 -0.02 -0.55 8.25 8.28 2bf5B1 ILE 27 HA -0.00 0.03 0.39 -0.75 4.18 3.84 2bf5B1 ILE 27 HB -0.01 0.07 0.14 -0.04 1.89 2.05 2bf5B1 ILE 27 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 2bf5B1 ILE 27 HG13 -0.00 0.12 -0.00 -0.04 1.21 1.28 2bf5B1 ILE 27 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2bf5B1 ILE 27 HD13 -0.00 -0.03 -0.14 -0.04 0.88 0.67 2bf5B1 GLU 28 H -0.02 0.65 -0.12 -0.55 8.60 8.57 2bf5B1 GLU 28 HA -0.01 0.01 0.37 -0.75 4.29 3.90 2bf5B1 GLU 28 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 2bf5B1 GLU 28 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 2bf5B1 GLU 28 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 2bf5B1 GLU 28 HG3 -0.02 -0.00 -0.01 -0.04 2.34 2.27 2bf5B1 THR 29 H -0.02 0.63 -0.17 -0.55 8.28 8.18 2bf5B1 THR 29 HA -0.01 -0.05 0.46 -0.75 4.39 4.04 2bf5B1 THR 29 HB -0.02 0.12 0.15 -0.04 4.32 4.53 2bf5B1 THR 29 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 2bf5B1 ALA 30 H 0.01 0.65 -0.20 -0.55 8.40 8.31 2bf5B1 ALA 30 HA 0.03 0.08 0.41 -0.75 4.34 4.11 2bf5B1 ALA 30 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2bf5B1 GLU 31 H 0.00 0.43 -0.19 -0.55 8.60 8.30 2bf5B1 GLU 31 HA 0.01 0.07 0.35 -0.75 4.29 3.97 2bf5B1 GLU 31 HB2 -0.00 0.05 0.17 -0.04 2.09 2.27 2bf5B1 GLU 31 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 2bf5B1 GLU 31 HG2 0.00 -0.04 0.05 -0.04 2.34 2.30 2bf5B1 GLU 31 HG3 0.00 0.12 0.07 -0.04 2.34 2.49 2bf5B1 ILE 32 H 0.00 0.64 -0.04 -0.55 8.25 8.30 2bf5B1 ILE 32 HA 0.00 -0.01 0.34 -0.75 4.18 3.76 2bf5B1 ILE 32 HB -0.00 0.02 0.17 -0.04 1.89 2.03 2bf5B1 ILE 32 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.40 2bf5B1 ILE 32 HG13 -0.00 0.07 0.08 -0.04 1.21 1.32 2bf5B1 ILE 32 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 2bf5B1 ILE 32 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 2bf5B1 ASP 33 H 0.01 0.76 -0.06 -0.55 8.40 8.56 2bf5B1 ASP 33 HA 0.01 0.02 0.43 -0.75 4.63 4.33 2bf5B1 ASP 33 HB2 0.02 0.33 0.14 -0.04 2.71 3.16 2bf5B1 ASP 33 HB3 0.02 -0.10 0.10 -0.04 2.70 2.68 2bf5B1 ASN 34 H 0.02 0.30 -0.63 -0.55 8.53 7.68 2bf5B1 ASN 34 HA 0.02 0.09 0.78 -0.75 4.76 4.90 2bf5B1 ASN 34 HB2 0.03 0.21 0.19 -0.04 2.88 3.26 2bf5B1 ASN 34 HB3 0.03 -0.06 0.15 -0.04 2.79 2.87 2bf5B1 ASN 34 HD21 0.06 0.29 0.11 -0.04 7.03 7.45 2bf5B1 ASN 34 HD22 0.03 0.54 0.15 -0.04 7.74 8.42 2bf5B1 PRO 35 HA 0.01 0.04 0.52 -0.51 4.44 4.50 2bf5B1 PRO 35 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 2bf5B1 PRO 35 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 2bf5B1 PRO 35 HG2 0.01 -0.02 0.05 -0.04 2.03 2.02 2bf5B1 PRO 35 HG3 0.01 0.00 0.06 -0.04 2.03 2.05 2bf5B1 PRO 35 HD2 0.01 0.14 -0.12 -0.04 3.68 3.67 2bf5B1 PRO 35 HD3 0.01 0.31 -0.07 -0.04 3.65 3.85 2bf5B1 GLY 36 H 0.01 0.11 0.22 -0.55 8.43 8.23 2bf5B1 GLY 36 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 2bf5B1 GLY 36 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 2bf5B1 LYS 37 H 0.01 0.35 -0.10 -0.55 8.42 8.12 2bf5B1 LYS 37 HA 0.01 0.05 0.76 -0.75 4.32 4.39 2bf5B1 LYS 37 HB2 0.02 0.25 0.04 -0.04 1.87 2.14 2bf5B1 LYS 37 HB3 0.02 0.00 0.01 -0.04 1.79 1.78 2bf5B1 LYS 37 HG2 0.02 -0.01 0.09 -0.04 1.46 1.52 2bf5B1 LYS 37 HG3 0.02 0.06 -0.25 -0.04 1.46 1.25 2bf5B1 LYS 37 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 2bf5B1 LYS 37 HD3 0.03 0.03 0.08 -0.04 1.68 1.78 2bf5B1 LYS 37 HE2 0.03 -0.08 0.08 -0.04 2.99 2.97 2bf5B1 LYS 37 HE3 0.04 0.09 0.18 -0.04 2.99 3.26 2bf5B1 GLU 38 H 0.01 0.09 0.13 -0.55 8.60 8.28 2bf5B1 GLU 38 HA 0.00 0.06 0.62 -0.75 4.29 4.22 2bf5B1 GLU 38 HB2 0.00 -0.04 0.12 -0.04 2.09 2.14 2bf5B1 GLU 38 HB3 0.00 0.04 -0.00 -0.04 1.99 1.98 2bf5B1 GLU 38 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 2bf5B1 GLU 38 HG3 0.00 -0.02 0.03 -0.04 2.34 2.30 2bf5B1 ILE 39 H 0.00 0.13 0.21 -0.55 8.25 8.05 2bf5B1 ILE 39 HA 0.00 0.31 0.96 -0.75 4.18 4.70 2bf5B1 ILE 39 HB 0.00 -0.08 0.10 -0.04 1.89 1.87 2bf5B1 ILE 39 HG12 0.01 0.08 -0.10 -0.04 1.49 1.44 2bf5B1 ILE 39 HG13 0.01 -0.06 -0.36 -0.04 1.21 0.76 2bf5B1 ILE 39 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 2bf5B1 ILE 39 HD13 0.02 0.05 -0.21 -0.04 0.88 0.70 2bf5B1 THR 40 H -0.00 0.75 0.30 -0.55 8.28 8.77 2bf5B1 THR 40 HA -0.00 0.11 0.92 -0.75 4.39 4.66 2bf5B1 THR 40 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 2bf5B1 THR 40 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 2bf5B1 VAL 41 H -0.00 0.22 0.12 -0.55 8.24 8.03 2bf5B1 VAL 41 HA -0.00 0.36 1.08 -0.75 4.13 4.80 2bf5B1 VAL 41 HB -0.00 -0.03 0.14 -0.04 2.12 2.18 2bf5B1 VAL 41 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 2bf5B1 VAL 41 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.74 2bf5B1 GLU 42 H -0.00 0.86 0.22 -0.55 8.60 9.13 2bf5B1 GLU 42 HA 0.00 0.14 0.92 -0.75 4.29 4.59 2bf5B1 GLU 42 HB2 -0.00 0.02 -0.08 -0.04 2.09 1.99 2bf5B1 GLU 42 HB3 -0.00 -0.02 0.17 -0.04 1.99 2.10 2bf5B1 GLU 42 HG2 0.01 -0.05 -0.27 -0.04 2.34 1.98 2bf5B1 GLU 42 HG3 0.00 0.03 -0.07 -0.04 2.34 2.26 2bf5B1 ASP 43 H 0.01 0.26 0.09 -0.55 8.40 8.21 2bf5B1 ASP 43 HA 0.02 0.11 0.74 -0.75 4.63 4.75 2bf5B1 ASP 43 HB2 0.01 0.04 0.02 -0.04 2.71 2.73 2bf5B1 ASP 43 HB3 0.01 0.04 0.21 -0.04 2.70 2.91 2bf5B1 ARG 44 H 0.04 0.63 0.36 -0.55 8.46 8.95 2bf5B1 ARG 44 HA 0.03 0.14 0.59 -0.75 4.34 4.34 2bf5B1 ARG 44 HB2 0.09 0.08 0.11 -0.04 1.90 2.14 2bf5B1 ARG 44 HB3 0.05 -0.03 0.18 -0.04 1.80 1.96 2bf5B1 ARG 44 HG2 0.02 0.01 -0.07 -0.04 1.67 1.58 2bf5B1 ARG 44 HG3 0.03 0.03 -0.17 -0.04 1.67 1.51 2bf5B1 ARG 44 HD2 0.04 -0.01 -0.15 -0.04 3.22 3.06 2bf5B1 ARG 44 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 2bf5B1 ARG 45 H 0.02 0.06 -0.55 -0.55 8.46 7.44 2bf5B1 ARG 45 HA 0.00 0.02 0.29 -0.75 4.34 3.89 2bf5B1 ARG 45 HB2 0.01 0.10 0.20 -0.04 1.90 2.18 2bf5B1 ARG 45 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 2bf5B1 ARG 45 HG2 0.01 0.02 -0.44 -0.04 1.67 1.22 2bf5B1 ARG 45 HG3 0.01 0.00 -0.07 -0.04 1.67 1.57 2bf5B1 ARG 45 HD2 0.01 -0.03 -0.11 -0.04 3.22 3.04 2bf5B1 ARG 45 HD3 0.01 0.05 -0.03 -0.04 3.22 3.20 2bf5B1 ALA 46 H 0.05 0.52 -0.12 -0.55 8.40 8.31 2bf5B1 ALA 46 HA -0.10 0.12 0.52 -0.75 4.34 4.13 2bf5B1 ALA 46 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2bf5B1 TYR 47 H 0.14 0.13 -0.19 -0.55 8.29 7.82 2bf5B1 TYR 47 HA 0.00 0.15 0.72 -0.75 4.56 4.68 2bf5B1 TYR 47 HB2 -0.00 0.00 -0.17 -0.04 3.06 2.85 2bf5B1 TYR 47 HB3 -0.00 0.00 -0.19 -0.04 2.98 2.75 2bf5B1 TYR 47 HD2 0.00 -0.07 -0.32 -0.04 7.15 6.72 2bf5B1 TYR 47 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 2bf5B1 VAL 48 H 0.13 0.68 0.23 -0.55 8.24 8.73 2bf5B1 VAL 48 HA 0.05 0.22 1.05 -0.75 4.13 4.70 2bf5B1 VAL 48 HB 0.03 0.02 0.00 -0.04 2.12 2.14 2bf5B1 VAL 48 HG13 0.01 0.00 -0.33 -0.04 0.97 0.62 2bf5B1 VAL 48 HG23 0.01 -0.04 -0.26 -0.04 0.95 0.63 2bf5B1 ARG 49 H 0.02 0.60 0.31 -0.55 8.46 8.83 2bf5B1 ARG 49 HA -0.01 0.24 0.95 -0.75 4.34 4.77 2bf5B1 ARG 49 HB2 -0.01 -0.04 -0.01 -0.04 1.90 1.80 2bf5B1 ARG 49 HB3 -0.01 -0.09 0.13 -0.04 1.80 1.79 2bf5B1 ARG 49 HG2 -0.03 0.02 -0.47 -0.04 1.67 1.16 2bf5B1 ARG 49 HG3 -0.04 0.11 -0.18 -0.04 1.67 1.52 2bf5B1 ARG 49 HD2 -0.03 0.04 -0.23 -0.04 3.22 2.97 2bf5B1 ARG 49 HD3 -0.03 -0.02 -0.14 -0.04 3.22 2.98 2bf5B1 ILE 50 H -0.04 0.76 0.22 -0.55 8.25 8.64 2bf5B1 ILE 50 HA -0.02 0.25 0.99 -0.75 4.18 4.65 2bf5B1 ILE 50 HB -0.04 0.02 0.10 -0.04 1.89 1.94 2bf5B1 ILE 50 HG12 -0.00 -0.03 -0.15 -0.04 1.49 1.26 2bf5B1 ILE 50 HG13 -0.00 -0.02 -0.29 -0.04 1.21 0.86 2bf5B1 ILE 50 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 2bf5B1 ILE 50 HD13 0.00 0.00 -0.19 -0.04 0.88 0.65 2bf5B1 ALA 51 H -0.02 0.60 0.31 -0.55 8.40 8.74 2bf5B1 ALA 51 HA -0.04 0.37 0.90 -0.75 4.34 4.82 2bf5B1 ALA 51 HB3 -0.02 -0.04 -0.25 -0.04 1.41 1.06 2bf5B1 ALA 52 H 0.01 0.61 0.33 -0.55 8.40 8.81 2bf5B1 ALA 52 HA 0.01 0.14 0.62 -0.75 4.34 4.35 2bf5B1 ALA 52 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 2bf5B1 GLU 53 H 0.01 0.17 0.16 -0.55 8.60 8.39 2bf5B1 GLU 53 HA -0.01 0.10 0.54 -0.75 4.29 4.17 2bf5B1 GLU 53 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 2bf5B1 GLU 53 HB3 -0.02 0.02 0.02 -0.04 1.99 1.96 2bf5B1 GLU 53 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.21 2bf5B1 GLU 53 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 2bf5B1 GLY 54 H 0.02 0.78 0.27 -0.55 8.43 8.95 2bf5B1 GLY 54 HA2 0.11 -0.04 0.46 -0.51 4.01 4.03 2bf5B1 GLY 54 HA3 0.07 0.06 0.26 -0.51 4.01 3.89 2bf5B1 GLU 55 H 0.09 0.63 0.05 -0.55 8.60 8.82 2bf5B1 GLU 55 HA 0.20 0.27 0.61 -0.75 4.29 4.62 2bf5B1 GLU 55 HB2 0.15 0.01 0.10 -0.04 2.09 2.31 2bf5B1 GLU 55 HB3 0.14 -0.01 -0.07 -0.04 1.99 2.01 2bf5B1 GLU 55 HG2 0.07 -0.00 -0.01 -0.04 2.34 2.36 2bf5B1 GLU 55 HG3 0.08 -0.01 -0.32 -0.04 2.34 2.05 2bf5B1 LEU 56 H 0.21 0.62 0.22 -0.55 8.37 8.88 2bf5B1 LEU 56 HA 0.10 0.16 0.71 -0.75 4.35 4.57 2bf5B1 LEU 56 HB2 0.10 0.05 -0.13 -0.04 1.64 1.62 2bf5B1 LEU 56 HB3 0.23 -0.09 0.03 -0.04 1.64 1.77 2bf5B1 LEU 56 HG 0.15 0.02 -0.29 -0.04 1.64 1.48 2bf5B1 LEU 56 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2bf5B1 LEU 56 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2bf5B1 ILE 57 H 0.08 0.26 0.10 -0.55 8.25 8.14 2bf5B1 ILE 57 HA 0.07 0.24 1.02 -0.75 4.18 4.75 2bf5B1 ILE 57 HB 0.04 0.17 0.09 -0.04 1.89 2.15 2bf5B1 ILE 57 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.40 2bf5B1 ILE 57 HG13 0.06 -0.07 -0.17 -0.04 1.21 0.99 2bf5B1 ILE 57 HG23 0.02 -0.05 -0.17 -0.04 0.93 0.69 2bf5B1 ILE 57 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 2bf5B1 LEU 58 H 0.06 0.68 0.29 -0.55 8.37 8.86 2bf5B1 LEU 58 HA 0.05 0.18 0.67 -0.75 4.35 4.49 2bf5B1 LEU 58 HB2 0.11 -0.10 0.13 -0.04 1.64 1.74 2bf5B1 LEU 58 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.65 2bf5B1 LEU 58 HG 0.22 0.00 -0.39 -0.04 1.64 1.43 2bf5B1 LEU 58 HD13 0.21 -0.01 -0.08 -0.04 0.93 1.01 2bf5B1 LEU 58 HD23 0.06 0.07 -0.11 -0.04 0.89 0.87 2bf5B1 THR 59 H 0.03 0.20 0.09 -0.55 8.28 8.05 2bf5B1 THR 59 HA 0.04 0.19 1.06 -0.75 4.39 4.92 2bf5B1 THR 59 HB 0.03 0.04 0.22 -0.04 4.32 4.56 2bf5B1 THR 59 HG23 0.02 0.05 0.00 -0.04 1.22 1.24 2bf5B1 ARG 60 H 0.07 0.71 0.22 -0.55 8.46 8.91 2bf5B1 ARG 60 HA 0.28 0.05 0.35 -0.75 4.34 4.26 2bf5B1 ARG 60 HB2 0.10 0.02 0.04 -0.04 1.90 2.02 2bf5B1 ARG 60 HB3 0.08 -0.01 0.19 -0.04 1.80 2.02 2bf5B1 ARG 60 HG2 0.28 0.01 -0.03 -0.04 1.67 1.89 2bf5B1 ARG 60 HG3 0.14 -0.18 0.02 -0.04 1.67 1.61 2bf5B1 ARG 60 HD2 0.03 0.04 0.20 -0.04 3.22 3.45 2bf5B1 ARG 60 HD3 0.03 0.26 0.22 -0.04 3.22 3.69 2bf5B1 LYS 61 H 0.05 0.15 -0.05 -0.55 8.42 8.01 2bf5B1 LYS 61 HA 0.05 0.10 0.41 -0.75 4.32 4.12 2bf5B1 LYS 61 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 2bf5B1 LYS 61 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 2bf5B1 LYS 61 HG2 0.01 0.03 -0.16 -0.04 1.46 1.29 2bf5B1 LYS 61 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2bf5B1 LYS 61 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2bf5B1 LYS 61 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2bf5B1 LYS 61 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2bf5B1 LYS 61 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2bf5B1 THR 62 H 0.01 0.07 -0.19 -0.55 8.28 7.62 2bf5B1 THR 62 HA -0.02 0.09 0.41 -0.75 4.39 4.12 2bf5B1 THR 62 HB -0.01 0.03 0.10 -0.04 4.32 4.40 2bf5B1 THR 62 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.14 2bf5B1 LEU 63 H -0.07 0.44 -0.20 -0.55 8.37 7.99 2bf5B1 LEU 63 HA -0.21 0.07 0.39 -0.75 4.35 3.83 2bf5B1 LEU 63 HB2 -0.38 0.05 0.08 -0.04 1.64 1.35 2bf5B1 LEU 63 HB3 -1.10 -0.03 -0.07 -0.04 1.64 0.39 2bf5B1 LEU 63 HG -0.11 0.02 -0.04 -0.04 1.64 1.46 2bf5B1 LEU 63 HD13 0.02 -0.02 -0.25 -0.04 0.93 0.64 2bf5B1 LEU 63 HD23 -0.18 0.01 -0.16 -0.04 0.89 0.53 2bf5B1 GLU 64 H -0.05 0.59 -0.14 -0.55 8.60 8.44 2bf5B1 GLU 64 HA -0.02 0.06 0.44 -0.75 4.29 4.01 2bf5B1 GLU 64 HB2 0.18 -0.01 0.17 -0.04 2.09 2.39 2bf5B1 GLU 64 HB3 0.06 0.09 0.19 -0.04 1.99 2.28 2bf5B1 GLU 64 HG2 0.04 0.00 -0.26 -0.04 2.34 2.08 2bf5B1 GLU 64 HG3 0.08 0.25 0.00 -0.04 2.34 2.64 2bf5B1 GLU 65 H -0.02 0.49 -0.14 -0.55 8.60 8.38 2bf5B1 GLU 65 HA -0.01 0.00 0.47 -0.75 4.29 4.00 2bf5B1 GLU 65 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 2bf5B1 GLU 65 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 2bf5B1 GLU 65 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 2bf5B1 GLU 65 HG3 0.00 0.07 0.09 -0.04 2.34 2.46 2bf5B1 GLN 66 H -0.07 0.39 -0.32 -0.55 8.47 7.91 2bf5B1 GLN 66 HA -0.03 0.07 0.61 -0.75 4.36 4.25 2bf5B1 GLN 66 HB2 -0.10 0.06 0.16 -0.04 2.15 2.23 2bf5B1 GLN 66 HB3 -0.05 -0.09 0.07 -0.04 2.02 1.90 2bf5B1 GLN 66 HG2 -0.05 0.23 0.02 -0.04 2.40 2.55 2bf5B1 GLN 66 HG3 -0.05 -0.04 0.01 -0.04 2.39 2.27 2bf5B1 GLN 66 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2bf5B1 GLN 66 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.60 2bf5B1 LEU 67 H -0.08 0.42 -0.04 -0.55 8.37 8.11 2bf5B1 LEU 67 HA -0.03 0.08 0.61 -0.75 4.35 4.25 2bf5B1 LEU 67 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 2bf5B1 LEU 67 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2bf5B1 LEU 67 HG -0.15 0.00 -0.00 -0.04 1.64 1.45 2bf5B1 LEU 67 HD13 -0.20 -0.03 -0.12 -0.04 0.93 0.55 2bf5B1 LEU 67 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 2bf5B1 GLY 68 H -0.01 0.57 -0.06 -0.55 8.43 8.38 2bf5B1 GLY 68 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 2bf5B1 GLY 68 HA3 0.00 0.05 0.43 -0.51 4.01 3.99 2bf5B1 ARG 69 H 0.03 0.25 -0.12 -0.55 8.46 8.07 2bf5B1 ARG 69 HA 0.03 0.08 0.44 -0.75 4.34 4.14 2bf5B1 ARG 69 HB2 0.04 -0.02 0.10 -0.04 1.90 1.98 2bf5B1 ARG 69 HB3 0.03 0.09 -0.05 -0.04 1.80 1.82 2bf5B1 ARG 69 HG2 0.04 0.08 -0.26 -0.04 1.67 1.49 2bf5B1 ARG 69 HG3 0.08 0.01 -0.25 -0.04 1.67 1.47 2bf5B1 ARG 69 HD2 0.05 -0.00 -0.05 -0.04 3.22 3.18 2bf5B1 ARG 69 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2bf5B1 PRO 70 HA 0.07 -0.00 0.46 -0.51 4.44 4.46 2bf5B1 PRO 70 HB2 0.03 0.00 0.06 -0.04 2.28 2.32 2bf5B1 PRO 70 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2bf5B1 PRO 70 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 2bf5B1 PRO 70 HG3 0.02 0.04 0.06 -0.04 2.03 2.12 2bf5B1 PRO 70 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 2bf5B1 PRO 70 HD3 0.03 0.16 0.16 -0.04 3.65 3.95 2bf5B1 PHE 71 H 0.14 0.20 0.22 -0.55 8.34 8.35 2bf5B1 PHE 71 HA 0.00 0.13 0.86 -0.75 4.62 4.86 2bf5B1 PHE 71 HB2 0.01 0.16 -0.17 -0.04 3.15 3.11 2bf5B1 PHE 71 HB3 0.01 -0.04 0.07 -0.04 3.06 3.05 2bf5B1 PHE 71 HD2 0.01 0.04 -0.13 -0.04 7.28 7.16 2bf5B1 PHE 71 HE2 0.01 -0.04 -0.20 -0.04 7.38 7.10 2bf5B1 PHE 71 HZ 0.02 -0.06 -0.13 -0.04 7.32 7.11 2bf5B1 ASN 72 H -0.61 0.20 0.16 -0.55 8.53 7.73 2bf5B1 ASN 72 HA -0.28 0.26 0.74 -0.75 4.76 4.72 2bf5B1 ASN 72 HB2 -0.21 0.01 0.06 -0.04 2.88 2.70 2bf5B1 ASN 72 HB3 -0.17 -0.09 0.15 -0.04 2.79 2.63 2bf5B1 ASN 72 HD21 -0.04 0.04 -0.11 -0.04 7.03 6.88 2bf5B1 ASN 72 HD22 -0.08 -0.02 -0.17 -0.04 7.74 7.42 2bf5B1 MET 73 H -0.17 0.25 0.15 -0.55 8.47 8.16 2bf5B1 MET 73 HA -0.08 0.07 0.03 -0.75 4.52 3.80 2bf5B1 MET 73 HB2 -0.06 0.01 0.05 -0.04 2.15 2.11 2bf5B1 MET 73 HB3 -0.02 0.03 -0.04 -0.04 2.03 1.96 2bf5B1 MET 73 HG2 0.01 0.11 -0.04 -0.04 2.63 2.66 2bf5B1 MET 73 HG3 0.01 0.20 -0.13 -0.04 2.56 2.60 2bf5B1 MET 73 HE3 0.09 0.02 -0.17 -0.04 2.10 2.00 2bf5B1 GLN 74 H -0.16 0.08 -0.27 -0.55 8.47 7.57 2bf5B1 GLN 74 HA -0.05 0.08 0.40 -0.75 4.36 4.04 2bf5B1 GLN 74 HB2 -0.05 0.07 0.05 -0.04 2.15 2.18 2bf5B1 GLN 74 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.94 2bf5B1 GLN 74 HG2 -0.07 0.07 -0.35 -0.04 2.40 2.01 2bf5B1 GLN 74 HG3 -0.06 0.04 -0.07 -0.04 2.39 2.27 2bf5B1 GLN 74 HE21 -0.19 -0.05 -0.01 -0.04 6.97 6.69 2bf5B1 GLN 74 HE22 -0.10 0.08 -0.08 -0.04 7.69 7.55 2bf5B1 GLU 75 H -0.27 0.35 -0.23 -0.55 8.60 7.91 2bf5B1 GLU 75 HA -0.01 0.08 0.43 -0.75 4.29 4.04 2bf5B1 GLU 75 HB2 -0.14 -0.05 0.10 -0.04 2.09 1.96 2bf5B1 GLU 75 HB3 -0.17 0.06 0.08 -0.04 1.99 1.92 2bf5B1 GLU 75 HG2 0.18 0.02 -0.16 -0.04 2.34 2.33 2bf5B1 GLU 75 HG3 0.05 -0.00 0.03 -0.04 2.34 2.38 2bf5B1 LEU 76 H 0.13 0.16 -0.19 -0.55 8.37 7.92 2bf5B1 LEU 76 HA 0.19 0.08 0.41 -0.75 4.35 4.28 2bf5B1 LEU 76 HB2 0.42 -0.04 -0.01 -0.04 1.64 1.97 2bf5B1 LEU 76 HB3 0.21 0.08 0.06 -0.04 1.64 1.95 2bf5B1 LEU 76 HG 0.16 0.04 -0.37 -0.04 1.64 1.43 2bf5B1 LEU 76 HD13 0.12 0.00 -0.08 -0.04 0.93 0.94 2bf5B1 LEU 76 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.91 2bf5B1 GLU 77 H 0.05 0.42 -0.14 -0.55 8.60 8.38 2bf5B1 GLU 77 HA 0.06 0.05 0.21 -0.75 4.29 3.85 2bf5B1 GLU 77 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.15 2bf5B1 GLU 77 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.96 2bf5B1 GLU 77 HG2 -0.06 0.01 -0.05 -0.04 2.34 2.21 2bf5B1 GLU 77 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 2bf5B1 ILE 78 H 0.03 0.58 -0.14 -0.55 8.25 8.18 2bf5B1 ILE 78 HA 0.04 0.05 0.36 -0.75 4.18 3.88 2bf5B1 ILE 78 HB 0.02 0.09 0.10 -0.04 1.89 2.06 2bf5B1 ILE 78 HG12 0.02 -0.01 0.02 -0.04 1.49 1.48 2bf5B1 ILE 78 HG13 0.01 -0.06 0.03 -0.04 1.21 1.15 2bf5B1 ILE 78 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.83 2bf5B1 ILE 78 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.76 2bf5B1 ASN 79 H 0.08 0.27 -0.53 -0.55 8.53 7.80 2bf5B1 ASN 79 HA 0.08 0.11 0.64 -0.75 4.76 4.83 2bf5B1 ASN 79 HB2 0.09 0.16 0.14 -0.04 2.88 3.23 2bf5B1 ASN 79 HB3 0.07 -0.13 0.18 -0.04 2.79 2.87 2bf5B1 ASN 79 HD21 0.05 -0.10 -0.03 -0.04 7.03 6.91 2bf5B1 ASN 79 HD22 0.07 0.54 0.12 -0.04 7.74 8.43 2bf5B1 LEU 80 H 0.10 0.39 -0.41 -0.55 8.37 7.90 2bf5B1 LEU 80 HA 0.13 0.07 0.90 -0.75 4.35 4.69 2bf5B1 LEU 80 HB2 0.18 0.09 0.14 -0.04 1.64 2.00 2bf5B1 LEU 80 HB3 0.26 0.03 -0.02 -0.04 1.64 1.86 2bf5B1 LEU 80 HG 0.13 0.13 0.01 -0.04 1.64 1.87 2bf5B1 LEU 80 HD13 0.13 -0.03 -0.07 -0.04 0.93 0.92 2bf5B1 LEU 80 HD23 0.17 -0.03 -0.05 -0.04 0.89 0.94 2bf5B1 ALA 81 H 0.13 0.35 0.38 -0.55 8.40 8.71 2bf5B1 ALA 81 HA 0.09 0.06 0.54 -0.75 4.34 4.28 2bf5B1 ALA 81 HB3 0.12 -0.05 -0.00 -0.04 1.41 1.44 2bf5B1 SER 82 H 0.07 0.38 0.15 -0.55 8.46 8.52 2bf5B1 SER 82 HA 0.00 0.15 0.27 -0.75 4.49 4.16 2bf5B1 SER 82 HB2 -0.09 0.07 -0.16 -0.04 3.95 3.73 2bf5B1 SER 82 HB3 -0.07 -0.07 -0.07 -0.04 3.93 3.67 2bf5B1 PHE 83 H -0.35 0.35 0.19 -0.55 8.34 7.98 2bf5B1 PHE 83 HA -0.11 0.12 0.39 -0.75 4.62 4.27 2bf5B1 PHE 83 HB2 -0.10 0.05 -0.03 -0.04 3.15 3.04 2bf5B1 PHE 83 HB3 0.05 0.05 0.04 -0.04 3.06 3.16 2bf5B1 PHE 83 HD2 0.15 0.06 -0.44 -0.04 7.28 7.01 2bf5B1 PHE 83 HE2 0.06 0.07 -0.08 -0.04 7.38 7.39 2bf5B1 PHE 83 HZ 0.04 -0.04 -0.05 -0.04 7.32 7.23 2bf5B1 ALA 84 H 0.02 0.63 0.30 -0.55 8.40 8.80 2bf5B1 ALA 84 HA -0.03 0.13 0.88 -0.75 4.34 4.56 2bf5B1 ALA 84 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2bf5B1 GLY 85 H 0.07 0.12 0.12 -0.55 8.43 8.20 2bf5B1 GLY 85 HA2 0.07 0.03 0.30 -0.51 4.01 3.90 2bf5B1 GLY 85 HA3 0.18 0.10 0.71 -0.51 4.01 4.49 2bf5B1 GLN 86 H -0.28 0.65 0.35 -0.55 8.47 8.65 2bf5B1 GLN 86 HA 0.00 0.13 0.84 -0.75 4.36 4.58 2bf5B1 GLN 86 HB2 -1.47 0.00 -0.01 -0.04 2.15 0.63 2bf5B1 GLN 86 HB3 -0.28 -0.03 0.11 -0.04 2.02 1.79 2bf5B1 GLN 86 HG2 -0.25 -0.08 0.06 -0.04 2.40 2.09 2bf5B1 GLN 86 HG3 -0.45 -0.00 0.03 -0.04 2.39 1.93 2bf5B1 GLN 86 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2bf5B1 GLN 86 HE22 -0.07 -0.02 -0.01 -0.04 7.69 7.55 2bf5B1 ILE 87 H -0.04 0.17 0.16 -0.55 8.25 8.00 2bf5B1 ILE 87 HA -0.14 0.42 1.12 -0.75 4.18 4.82 2bf5B1 ILE 87 HB -0.17 -0.04 0.05 -0.04 1.89 1.70 2bf5B1 ILE 87 HG12 -0.71 0.04 -0.19 -0.04 1.49 0.60 2bf5B1 ILE 87 HG13 -0.35 0.01 -0.41 -0.04 1.21 0.43 2bf5B1 ILE 87 HG23 -0.25 -0.03 -0.31 -0.04 0.93 0.30 2bf5B1 ILE 87 HD13 -1.02 -0.01 -0.12 -0.04 0.88 -0.31 2bf5B1 GLN 88 H 0.01 0.71 0.33 -0.55 8.47 8.97 2bf5B1 GLN 88 HA -0.01 0.14 0.60 -0.75 4.36 4.34 2bf5B1 GLN 88 HB2 -0.04 0.00 0.12 -0.04 2.15 2.19 2bf5B1 GLN 88 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.91 2bf5B1 GLN 88 HG2 -0.00 -0.00 0.07 -0.04 2.40 2.43 2bf5B1 GLN 88 HG3 0.19 0.07 -0.21 -0.04 2.39 2.40 2bf5B1 GLN 88 HE21 -0.29 -0.00 -0.06 -0.04 6.97 6.58 2bf5B1 GLN 88 HE22 -0.07 0.02 -0.04 -0.04 7.69 7.55 2bf5B1 ALA 89 H -0.05 0.28 0.14 -0.55 8.40 8.22 2bf5B1 ALA 89 HA -0.08 0.22 0.96 -0.75 4.34 4.69 2bf5B1 ALA 89 HB3 -0.11 0.02 -0.01 -0.04 1.41 1.27 2bf5B1 ASP 90 H -0.04 0.60 0.35 -0.55 8.40 8.76 2bf5B1 ASP 90 HA -0.03 0.19 0.46 -0.75 4.63 4.49 2bf5B1 ASP 90 HB2 -0.02 -0.08 0.27 -0.04 2.71 2.84 2bf5B1 ASP 90 HB3 -0.03 0.17 0.02 -0.04 2.70 2.83 2bf5B1 GLU 91 H -0.02 0.21 0.19 -0.55 8.60 8.43 2bf5B1 GLU 91 HA -0.03 0.06 0.42 -0.75 4.29 3.99 2bf5B1 GLU 91 HB2 -0.02 0.02 0.16 -0.04 2.09 2.22 2bf5B1 GLU 91 HB3 -0.02 0.04 0.14 -0.04 1.99 2.11 2bf5B1 GLU 91 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 2bf5B1 GLU 91 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 2bf5B1 ASP 92 H -0.01 0.01 -0.29 -0.55 8.40 7.57 2bf5B1 ASP 92 HA 0.02 0.18 0.84 -0.75 4.63 4.92 2bf5B1 ASP 92 HB2 -0.00 0.03 0.04 -0.04 2.71 2.73 2bf5B1 ASP 92 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 2bf5B1 GLN 93 H -0.01 0.23 0.01 -0.55 8.47 8.16 2bf5B1 GLN 93 HA 0.03 0.08 0.75 -0.75 4.36 4.46 2bf5B1 GLN 93 HB2 0.00 0.16 -0.02 -0.04 2.15 2.25 2bf5B1 GLN 93 HB3 0.01 0.02 -0.13 -0.04 2.02 1.88 2bf5B1 GLN 93 HG2 -0.01 -0.16 -0.20 -0.04 2.40 1.99 2bf5B1 GLN 93 HG3 -0.03 0.02 -0.34 -0.04 2.39 1.99 2bf5B1 GLN 93 HE21 -0.02 0.05 -0.12 -0.04 6.97 6.84 2bf5B1 GLN 93 HE22 -0.03 -0.01 -0.23 -0.04 7.69 7.38 2bf5B1 ILE 94 H -0.00 0.67 0.37 -0.55 8.25 8.74 2bf5B1 ILE 94 HA -0.14 0.21 0.84 -0.75 4.18 4.35 2bf5B1 ILE 94 HB -0.11 -0.05 0.07 -0.04 1.89 1.76 2bf5B1 ILE 94 HG12 -0.98 0.03 -0.24 -0.04 1.49 0.26 2bf5B1 ILE 94 HG13 -0.39 0.08 0.02 -0.04 1.21 0.88 2bf5B1 ILE 94 HG23 0.01 0.02 0.02 -0.04 0.93 0.93 2bf5B1 ILE 94 HD13 -0.35 -0.01 -0.10 -0.04 0.88 0.39 2bf5B1 ARG 95 H -0.19 0.84 0.35 -0.55 8.46 8.90 2bf5B1 ARG 95 HA -0.01 0.26 0.98 -0.75 4.34 4.81 2bf5B1 ARG 95 HB2 -0.03 -0.06 -0.05 -0.04 1.90 1.71 2bf5B1 ARG 95 HB3 -0.04 -0.06 0.16 -0.04 1.80 1.82 2bf5B1 ARG 95 HG2 0.15 0.06 -0.44 -0.04 1.67 1.40 2bf5B1 ARG 95 HG3 0.05 0.02 -0.11 -0.04 1.67 1.59 2bf5B1 ARG 95 HD2 -0.07 -0.04 -0.09 -0.04 3.22 2.98 2bf5B1 ARG 95 HD3 -0.19 -0.06 -0.10 -0.04 3.22 2.83 2bf5B1 PHE 96 H 0.20 0.66 0.28 -0.55 8.34 8.93 2bf5B1 PHE 96 HA 0.07 0.39 0.99 -0.75 4.62 5.32 2bf5B1 PHE 96 HB2 0.08 -0.06 0.05 -0.04 3.15 3.17 2bf5B1 PHE 96 HB3 0.09 0.15 0.09 -0.04 3.06 3.34 2bf5B1 PHE 96 HD2 0.04 0.15 -0.10 -0.04 7.28 7.34 2bf5B1 PHE 96 HE2 -0.20 -0.01 -0.13 -0.04 7.38 7.00 2bf5B1 PHE 96 HZ -0.05 -0.01 -0.11 -0.04 7.32 7.11 2bf5B1 TYR 97 H -0.00 0.56 0.30 -0.55 8.29 8.59 2bf5B1 TYR 97 HA 0.15 0.27 0.87 -0.75 4.56 5.10 2bf5B1 TYR 97 HB2 0.08 0.11 0.10 -0.04 3.06 3.31 2bf5B1 TYR 97 HB3 0.06 -0.03 -0.31 -0.04 2.98 2.66 2bf5B1 TYR 97 HD2 0.01 0.13 -0.36 -0.04 7.15 6.89 2bf5B1 TYR 97 HE2 -0.03 -0.01 -0.34 -0.04 6.85 6.43 2bf5B1 PHE 98 H 0.34 0.62 0.30 -0.55 8.34 9.05 2bf5B1 PHE 98 HA -0.02 0.03 0.75 -0.75 4.62 4.62 2bf5B1 PHE 98 HB2 0.04 0.07 0.05 -0.04 3.15 3.27 2bf5B1 PHE 98 HB3 0.07 0.00 0.23 -0.04 3.06 3.32 2bf5B1 PHE 98 HD2 0.03 -0.03 -0.10 -0.04 7.28 7.14 2bf5B1 PHE 98 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.27 2bf5B1 PHE 98 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 2bf5B1 ASP 99 H -0.61 0.25 0.13 -0.55 8.40 7.64 2bf5B1 ASP 99 HA -0.13 0.07 0.78 -0.75 4.63 4.59 2bf5B1 ASP 99 HB2 -0.09 -0.04 -0.08 -0.04 2.71 2.47 2bf5B1 ASP 99 HB3 -0.22 0.08 0.10 -0.04 2.70 2.62 2bf5B1 LYS 100 H -0.17 0.09 0.02 -0.55 8.42 7.80 2bf5B1 LYS 100 HA -0.19 0.02 0.29 -0.75 4.32 3.69 2bf5B1 LYS 100 HB2 0.02 -0.02 0.17 -0.04 1.87 1.99 2bf5B1 LYS 100 HB3 0.04 0.00 0.10 -0.04 1.79 1.90 2bf5B1 LYS 100 HG2 0.32 0.02 0.03 -0.04 1.46 1.79 2bf5B1 LYS 100 HG3 0.31 0.00 0.05 -0.04 1.46 1.78 2bf5B1 LYS 100 HD2 0.09 -0.00 0.04 -0.04 1.69 1.77 2bf5B1 LYS 100 HD3 0.08 -0.00 0.02 -0.04 1.68 1.74 2bf5B1 LYS 100 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 2bf5B1 LYS 100 HE3 0.13 0.01 0.01 -0.04 2.99 3.09 2bf5B1 THR 101 H -0.03 -0.01 -0.02 -0.55 8.28 7.67 2bf5B1 THR 101 HA -0.04 0.06 0.56 -0.75 4.39 4.22 2bf5B1 THR 101 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 2bf5B1 THR 101 HG23 0.01 -0.04 -0.02 -0.04 1.22 1.13