============================================================================= 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 2 0.840 29.986 22.492 -0.025 -99.200 -91.000 PHE 28 1.000 70.727 -1.266 -3.160 -99.200 -91.000 PHE 31 1.000 67.765 8.939 -6.174 -99.200 -91.000 TYR 40 0.840 51.751 11.720 5.632 -99.200 -91.000 HIS 72 0.900 44.139 3.760 10.207 -99.200 -91.000 TYR 74 0.840 40.002 11.309 11.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yx5A1 MET 1 HA 0.01 0.05 0.27 -0.75 4.52 4.09 2yx5A1 MET 1 HB2 -0.07 -0.02 0.04 -0.04 2.15 2.06 2yx5A1 MET 1 HB3 -0.10 -0.04 0.02 -0.04 2.03 1.87 2yx5A1 MET 1 HG2 -0.02 -0.03 -0.07 -0.04 2.63 2.48 2yx5A1 MET 1 HG3 -0.01 -0.00 -0.11 -0.04 2.56 2.40 2yx5A1 MET 1 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.99 2yx5A1 TYR 2 H 0.19 0.70 0.38 -0.55 8.29 9.01 2yx5A1 TYR 2 HA -0.00 0.07 1.12 -0.75 4.56 4.99 2yx5A1 TYR 2 HB2 -0.00 -0.05 -0.04 -0.04 3.06 2.93 2yx5A1 TYR 2 HB3 -0.00 -0.04 -0.08 -0.04 2.98 2.82 2yx5A1 TYR 2 HD2 -0.00 0.03 -0.10 -0.04 7.15 7.04 2yx5A1 TYR 2 HE2 -0.00 0.00 -0.10 -0.04 6.85 6.72 2yx5A1 LYS 3 H 0.11 0.77 0.33 -0.55 8.42 9.08 2yx5A1 LYS 3 HA 0.05 0.22 0.97 -0.75 4.32 4.81 2yx5A1 LYS 3 HB2 0.02 0.00 -0.03 -0.04 1.87 1.82 2yx5A1 LYS 3 HB3 0.03 -0.00 0.15 -0.04 1.79 1.93 2yx5A1 LYS 3 HG2 0.02 -0.03 -0.36 -0.04 1.46 1.05 2yx5A1 LYS 3 HG3 0.02 0.02 -0.15 -0.04 1.46 1.30 2yx5A1 LYS 3 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 2yx5A1 LYS 3 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2yx5A1 LYS 3 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.80 2yx5A1 LYS 3 HE3 0.01 -0.01 -0.12 -0.04 2.99 2.83 2yx5A1 ALA 4 H 0.03 0.86 0.35 -0.55 8.40 9.10 2yx5A1 ALA 4 HA 0.02 0.22 1.09 -0.75 4.34 4.92 2yx5A1 ALA 4 HB3 0.00 -0.03 0.04 -0.04 1.41 1.39 2yx5A1 THR 5 H 0.01 0.95 0.45 -0.55 8.28 9.14 2yx5A1 THR 5 HA 0.00 0.21 1.08 -0.75 4.39 4.93 2yx5A1 THR 5 HB 0.00 -0.08 0.20 -0.04 4.32 4.40 2yx5A1 THR 5 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 2yx5A1 VAL 6 H -0.01 0.81 0.32 -0.55 8.24 8.81 2yx5A1 VAL 6 HA 0.02 0.32 1.19 -0.75 4.13 4.91 2yx5A1 VAL 6 HB -0.03 -0.04 0.17 -0.04 2.12 2.19 2yx5A1 VAL 6 HG13 -0.04 -0.00 -0.19 -0.04 0.97 0.70 2yx5A1 VAL 6 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.74 2yx5A1 ILE 7 H 0.03 0.60 0.35 -0.55 8.25 8.68 2yx5A1 ILE 7 HA 0.01 0.26 1.04 -0.75 4.18 4.73 2yx5A1 ILE 7 HB -0.04 -0.05 0.15 -0.04 1.89 1.91 2yx5A1 ILE 7 HG12 -0.14 -0.01 -0.07 -0.04 1.49 1.23 2yx5A1 ILE 7 HG13 -0.06 0.03 -0.06 -0.04 1.21 1.08 2yx5A1 ILE 7 HG23 -0.13 -0.01 -0.24 -0.04 0.93 0.52 2yx5A1 ILE 7 HD13 -0.03 -0.04 -0.23 -0.04 0.88 0.54 2yx5A1 ILE 8 H 0.05 0.57 0.34 -0.55 8.25 8.66 2yx5A1 ILE 8 HA 0.09 0.27 1.17 -0.75 4.18 4.96 2yx5A1 ILE 8 HB -0.05 -0.07 0.15 -0.04 1.89 1.88 2yx5A1 ILE 8 HG12 0.01 0.03 -0.17 -0.04 1.49 1.31 2yx5A1 ILE 8 HG13 -0.02 -0.06 -0.41 -0.04 1.21 0.69 2yx5A1 ILE 8 HG23 -0.24 0.03 -0.07 -0.04 0.93 0.60 2yx5A1 ILE 8 HD13 -0.13 -0.00 -0.15 -0.04 0.88 0.56 2yx5A1 LYS 9 H 0.12 0.69 0.33 -0.55 8.42 9.00 2yx5A1 LYS 9 HA 0.12 0.12 0.92 -0.75 4.32 4.73 2yx5A1 LYS 9 HB2 0.18 0.03 0.16 -0.04 1.87 2.19 2yx5A1 LYS 9 HB3 0.58 -0.02 -0.05 -0.04 1.79 2.26 2yx5A1 LYS 9 HG2 0.14 -0.04 -0.20 -0.04 1.46 1.32 2yx5A1 LYS 9 HG3 0.13 0.04 -0.19 -0.04 1.46 1.39 2yx5A1 LYS 9 HD2 0.19 0.05 -0.09 -0.04 1.69 1.80 2yx5A1 LYS 9 HD3 0.24 -0.04 -0.13 -0.04 1.68 1.70 2yx5A1 LYS 9 HE2 0.05 -0.02 -0.14 -0.04 2.99 2.84 2yx5A1 LYS 9 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.88 2yx5A1 LEU 10 H 0.06 0.08 0.22 -0.55 8.37 8.18 2yx5A1 LEU 10 HA 0.16 0.31 0.79 -0.75 4.35 4.86 2yx5A1 LEU 10 HB2 0.03 -0.03 0.14 -0.04 1.64 1.73 2yx5A1 LEU 10 HB3 0.04 0.06 0.13 -0.04 1.64 1.83 2yx5A1 LEU 10 HG 0.04 -0.10 0.09 -0.04 1.64 1.64 2yx5A1 LEU 10 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.86 2yx5A1 LEU 10 HD23 0.09 0.02 0.07 -0.04 0.89 1.03 2yx5A1 LYS 11 H 0.05 0.37 0.05 -0.55 8.42 8.33 2yx5A1 LYS 11 HA 0.04 -0.00 0.20 -0.75 4.32 3.80 2yx5A1 LYS 11 HB2 0.01 -0.03 0.02 -0.04 1.87 1.84 2yx5A1 LYS 11 HB3 0.01 0.07 -0.11 -0.04 1.79 1.72 2yx5A1 LYS 11 HG2 0.04 -0.04 -0.43 -0.04 1.46 0.99 2yx5A1 LYS 11 HG3 0.01 0.23 -0.09 -0.04 1.46 1.56 2yx5A1 LYS 11 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2yx5A1 LYS 11 HD3 0.01 -0.13 -0.03 -0.04 1.68 1.49 2yx5A1 LYS 11 HE2 0.01 0.16 0.06 -0.04 2.99 3.18 2yx5A1 LYS 11 HE3 0.00 -0.13 0.02 -0.04 2.99 2.84 2yx5A1 LYS 12 H 0.02 0.10 0.12 -0.55 8.42 8.10 2yx5A1 LYS 12 HA 0.03 0.05 0.50 -0.75 4.32 4.15 2yx5A1 LYS 12 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 2yx5A1 LYS 12 HB3 0.01 0.00 0.14 -0.04 1.79 1.90 2yx5A1 LYS 12 HG2 0.01 0.02 -0.18 -0.04 1.46 1.27 2yx5A1 LYS 12 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 2yx5A1 LYS 12 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 2yx5A1 LYS 12 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2yx5A1 LYS 12 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2yx5A1 LYS 12 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2yx5A1 GLY 13 H 0.01 0.14 0.16 -0.55 8.43 8.20 2yx5A1 GLY 13 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 2yx5A1 GLY 13 HA3 0.01 0.20 0.78 -0.51 4.01 4.49 2yx5A1 VAL 14 H 0.01 0.49 -0.15 -0.55 8.24 8.04 2yx5A1 VAL 14 HA -0.00 0.11 0.81 -0.75 4.13 4.30 2yx5A1 VAL 14 HB 0.01 0.05 0.07 -0.04 2.12 2.21 2yx5A1 VAL 14 HG13 -0.00 0.04 -0.05 -0.04 0.97 0.91 2yx5A1 VAL 14 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 2yx5A1 LEU 15 H -0.00 0.14 0.16 -0.55 8.37 8.12 2yx5A1 LEU 15 HA -0.01 0.04 0.50 -0.75 4.35 4.13 2yx5A1 LEU 15 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 2yx5A1 LEU 15 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 2yx5A1 LEU 15 HG -0.00 0.06 0.04 -0.04 1.64 1.70 2yx5A1 LEU 15 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2yx5A1 LEU 15 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2yx5A1 ASN 16 H -0.02 0.15 0.19 -0.55 8.53 8.30 2yx5A1 ASN 16 HA -0.02 0.30 0.98 -0.75 4.76 5.27 2yx5A1 ASN 16 HB2 -0.04 0.19 0.09 -0.04 2.88 3.07 2yx5A1 ASN 16 HB3 -0.05 -0.02 0.29 -0.04 2.79 2.97 2yx5A1 ASN 16 HD21 -0.10 0.06 0.07 -0.04 7.03 7.02 2yx5A1 ASN 16 HD22 -0.12 0.01 0.18 -0.04 7.74 7.77 2yx5A1 PRO 17 HA -0.01 0.07 0.38 -0.51 4.44 4.37 2yx5A1 PRO 17 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 2yx5A1 PRO 17 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 2yx5A1 PRO 17 HG2 -0.01 0.09 0.07 -0.04 2.03 2.14 2yx5A1 PRO 17 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 2yx5A1 PRO 17 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 2yx5A1 PRO 17 HD3 -0.01 0.44 0.13 -0.04 3.65 4.18 2yx5A1 GLU 18 H -0.02 0.13 -0.24 -0.55 8.60 7.92 2yx5A1 GLU 18 HA -0.02 0.12 0.40 -0.75 4.29 4.03 2yx5A1 GLU 18 HB2 -0.03 0.04 0.07 -0.04 2.09 2.14 2yx5A1 GLU 18 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.91 2yx5A1 GLU 18 HG2 -0.03 -0.02 -0.10 -0.04 2.34 2.15 2yx5A1 GLU 18 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2yx5A1 GLY 19 H -0.05 0.12 -0.13 -0.55 8.43 7.83 2yx5A1 GLY 19 HA2 -0.05 0.01 0.18 -0.51 4.01 3.64 2yx5A1 GLY 19 HA3 -0.06 0.15 0.28 -0.51 4.01 3.88 2yx5A1 ARG 20 H -0.02 0.48 -0.06 -0.55 8.46 8.30 2yx5A1 ARG 20 HA -0.01 0.03 0.41 -0.75 4.34 4.02 2yx5A1 ARG 20 HB2 -0.01 0.05 0.09 -0.04 1.90 1.99 2yx5A1 ARG 20 HB3 -0.01 0.01 0.03 -0.04 1.80 1.78 2yx5A1 ARG 20 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 2yx5A1 ARG 20 HG3 -0.02 -0.02 0.08 -0.04 1.67 1.68 2yx5A1 ARG 20 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2yx5A1 ARG 20 HD3 -0.01 -0.04 -0.41 -0.04 3.22 2.71 2yx5A1 THR 21 H -0.02 0.52 -0.27 -0.55 8.28 7.96 2yx5A1 THR 21 HA -0.01 0.00 0.38 -0.75 4.39 4.01 2yx5A1 THR 21 HB -0.02 0.08 0.17 -0.04 4.32 4.51 2yx5A1 THR 21 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 2yx5A1 ILE 22 H -0.02 0.58 -0.08 -0.55 8.25 8.18 2yx5A1 ILE 22 HA -0.01 0.02 0.41 -0.75 4.18 3.84 2yx5A1 ILE 22 HB -0.03 0.08 0.12 -0.04 1.89 2.02 2yx5A1 ILE 22 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.41 2yx5A1 ILE 22 HG13 -0.02 0.13 0.08 -0.04 1.21 1.35 2yx5A1 ILE 22 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2yx5A1 ILE 22 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 2yx5A1 GLN 23 H -0.01 0.56 -0.20 -0.55 8.47 8.28 2yx5A1 GLN 23 HA 0.01 0.00 0.27 -0.75 4.36 3.88 2yx5A1 GLN 23 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 2yx5A1 GLN 23 HB3 0.01 0.10 0.16 -0.04 2.02 2.25 2yx5A1 GLN 23 HG2 0.03 0.03 -0.26 -0.04 2.40 2.15 2yx5A1 GLN 23 HG3 0.01 -0.10 -0.31 -0.04 2.39 1.96 2yx5A1 GLN 23 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2yx5A1 GLN 23 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.60 2yx5A1 ARG 24 H 0.02 0.57 -0.01 -0.55 8.46 8.48 2yx5A1 ARG 24 HA 0.06 0.02 0.41 -0.75 4.34 4.07 2yx5A1 ARG 24 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 2yx5A1 ARG 24 HB3 0.04 -0.03 0.03 -0.04 1.80 1.80 2yx5A1 ARG 24 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 2yx5A1 ARG 24 HG3 0.02 0.04 0.10 -0.04 1.67 1.80 2yx5A1 ARG 24 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 2yx5A1 ARG 24 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2yx5A1 ALA 25 H 0.03 0.67 -0.12 -0.55 8.40 8.43 2yx5A1 ALA 25 HA 0.07 -0.00 0.41 -0.75 4.34 4.06 2yx5A1 ALA 25 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2yx5A1 LEU 26 H 0.06 0.52 -0.34 -0.55 8.37 8.07 2yx5A1 LEU 26 HA 0.15 -0.02 0.50 -0.75 4.35 4.23 2yx5A1 LEU 26 HB2 0.03 0.19 0.23 -0.04 1.64 2.05 2yx5A1 LEU 26 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 2yx5A1 LEU 26 HG -0.03 0.14 0.05 -0.04 1.64 1.76 2yx5A1 LEU 26 HD13 -0.10 -0.04 -0.07 -0.04 0.93 0.68 2yx5A1 LEU 26 HD23 -0.27 -0.03 0.02 -0.04 0.89 0.57 2yx5A1 ASN 27 H 0.11 0.62 0.03 -0.55 8.53 8.74 2yx5A1 ASN 27 HA 0.12 0.07 0.12 -0.75 4.76 4.31 2yx5A1 ASN 27 HB2 0.09 0.03 0.10 -0.04 2.88 3.06 2yx5A1 ASN 27 HB3 0.07 -0.07 -0.05 -0.04 2.79 2.69 2yx5A1 ASN 27 HD21 0.04 0.04 -0.09 -0.04 7.03 6.98 2yx5A1 ASN 27 HD22 0.05 -0.10 -0.09 -0.04 7.74 7.57 2yx5A1 PHE 28 H 0.24 0.71 -0.19 -0.55 8.34 8.55 2yx5A1 PHE 28 HA 0.03 -0.02 0.32 -0.75 4.62 4.20 2yx5A1 PHE 28 HB2 0.03 -0.00 0.09 -0.04 3.15 3.22 2yx5A1 PHE 28 HB3 0.04 0.13 0.14 -0.04 3.06 3.33 2yx5A1 PHE 28 HD2 0.02 0.03 -0.13 -0.04 7.28 7.16 2yx5A1 PHE 28 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 2yx5A1 PHE 28 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2yx5A1 LEU 29 H 0.25 0.35 -0.46 -0.55 8.37 7.96 2yx5A1 LEU 29 HA -0.03 0.10 0.67 -0.75 4.35 4.33 2yx5A1 LEU 29 HB2 0.38 0.07 0.14 -0.04 1.64 2.20 2yx5A1 LEU 29 HB3 0.18 -0.08 0.17 -0.04 1.64 1.86 2yx5A1 LEU 29 HG 0.37 0.12 0.03 -0.04 1.64 2.12 2yx5A1 LEU 29 HD13 0.20 -0.03 0.01 -0.04 0.93 1.08 2yx5A1 LEU 29 HD23 0.22 -0.01 0.01 -0.04 0.89 1.06 2yx5A1 GLY 30 H -0.01 0.57 -0.49 -0.55 8.43 7.96 2yx5A1 GLY 30 HA2 -0.13 0.01 0.32 -0.51 4.01 3.70 2yx5A1 GLY 30 HA3 -0.25 0.17 0.94 -0.51 4.01 4.35 2yx5A1 PHE 31 H 0.06 0.30 -0.11 -0.55 8.34 8.04 2yx5A1 PHE 31 HA 0.00 0.00 0.46 -0.75 4.62 4.33 2yx5A1 PHE 31 HB2 0.02 0.10 0.10 -0.04 3.15 3.32 2yx5A1 PHE 31 HB3 0.01 -0.12 0.11 -0.04 3.06 3.02 2yx5A1 PHE 31 HD2 0.02 0.10 0.05 -0.04 7.28 7.40 2yx5A1 PHE 31 HE2 0.02 0.00 0.00 -0.04 7.38 7.36 2yx5A1 PHE 31 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 2yx5A1 ASN 32 H 0.02 0.56 0.38 -0.55 8.53 8.94 2yx5A1 ASN 32 HA 0.06 0.15 0.51 -0.75 4.76 4.72 2yx5A1 ASN 32 HB2 0.00 -0.01 0.12 -0.04 2.88 2.96 2yx5A1 ASN 32 HB3 0.02 -0.02 0.10 -0.04 2.79 2.85 2yx5A1 ASN 32 HD21 -0.04 -0.01 0.03 -0.04 7.03 6.97 2yx5A1 ASN 32 HD22 -0.03 0.00 0.10 -0.04 7.74 7.77 2yx5A1 ASN 33 H 0.09 0.00 -0.32 -0.55 8.53 7.75 2yx5A1 ASN 33 HA 0.04 0.07 0.40 -0.75 4.76 4.52 2yx5A1 ASN 33 HB2 0.11 -0.05 0.02 -0.04 2.88 2.91 2yx5A1 ASN 33 HB3 0.06 -0.00 -0.13 -0.04 2.79 2.68 2yx5A1 ASN 33 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 2yx5A1 ASN 33 HD22 0.07 -0.01 0.00 -0.04 7.74 7.77 2yx5A1 VAL 34 H 0.10 0.19 -0.33 -0.55 8.24 7.65 2yx5A1 VAL 34 HA 0.03 -0.05 0.42 -0.75 4.13 3.78 2yx5A1 VAL 34 HB 0.06 0.17 0.06 -0.04 2.12 2.37 2yx5A1 VAL 34 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.74 2yx5A1 VAL 34 HG23 0.02 -0.03 0.01 -0.04 0.95 0.90 2yx5A1 LYS 35 H 0.02 0.05 0.25 -0.55 8.42 8.19 2yx5A1 LYS 35 HA 0.02 0.26 0.88 -0.75 4.32 4.73 2yx5A1 LYS 35 HB2 0.02 -0.05 0.13 -0.04 1.87 1.93 2yx5A1 LYS 35 HB3 0.02 -0.05 0.05 -0.04 1.79 1.76 2yx5A1 LYS 35 HG2 0.02 0.32 -0.11 -0.04 1.46 1.65 2yx5A1 LYS 35 HG3 0.02 -0.08 0.02 -0.04 1.46 1.38 2yx5A1 LYS 35 HD2 0.02 -0.09 0.03 -0.04 1.69 1.61 2yx5A1 LYS 35 HD3 0.02 0.12 -0.04 -0.04 1.68 1.73 2yx5A1 LYS 35 HE2 0.02 0.16 -0.03 -0.04 2.99 3.11 2yx5A1 LYS 35 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.89 2yx5A1 GLU 36 H 0.01 0.14 0.10 -0.55 8.60 8.30 2yx5A1 GLU 36 HA 0.01 0.09 0.53 -0.75 4.29 4.16 2yx5A1 GLU 36 HB2 0.01 0.18 -0.21 -0.04 2.09 2.03 2yx5A1 GLU 36 HB3 0.01 -0.05 -0.08 -0.04 1.99 1.82 2yx5A1 GLU 36 HG2 0.00 -0.03 -0.30 -0.04 2.34 1.98 2yx5A1 GLU 36 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 2yx5A1 VAL 37 H -0.01 0.23 0.12 -0.55 8.24 8.03 2yx5A1 VAL 37 HA -0.01 0.21 0.96 -0.75 4.13 4.54 2yx5A1 VAL 37 HB -0.02 0.12 0.07 -0.04 2.12 2.25 2yx5A1 VAL 37 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 2yx5A1 VAL 37 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.65 2yx5A1 GLN 38 H -0.04 0.34 0.21 -0.55 8.47 8.44 2yx5A1 GLN 38 HA -0.13 0.08 0.85 -0.75 4.36 4.39 2yx5A1 GLN 38 HB2 -0.02 -0.02 -0.12 -0.04 2.15 1.95 2yx5A1 GLN 38 HB3 -0.21 0.04 -0.08 -0.04 2.02 1.73 2yx5A1 GLN 38 HG2 -0.06 0.04 0.04 -0.04 2.40 2.38 2yx5A1 GLN 38 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 2yx5A1 GLN 38 HE21 -0.13 0.00 0.10 -0.04 6.97 6.91 2yx5A1 GLN 38 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 2yx5A1 THR 39 H -0.34 0.17 0.21 -0.55 8.28 7.77 2yx5A1 THR 39 HA -0.22 0.23 0.98 -0.75 4.39 4.62 2yx5A1 THR 39 HB -0.09 0.09 0.05 -0.04 4.32 4.32 2yx5A1 THR 39 HG23 -0.07 -0.00 -0.24 -0.04 1.22 0.86 2yx5A1 TYR 40 H 0.01 0.28 0.23 -0.55 8.29 8.26 2yx5A1 TYR 40 HA 0.00 0.23 0.93 -0.75 4.56 4.97 2yx5A1 TYR 40 HB2 -0.00 -0.04 -0.14 -0.04 3.06 2.84 2yx5A1 TYR 40 HB3 0.00 0.07 -0.02 -0.04 2.98 2.99 2yx5A1 TYR 40 HD2 0.00 0.03 -0.15 -0.04 7.15 6.99 2yx5A1 TYR 40 HE2 0.00 0.02 -0.13 -0.04 6.85 6.70 2yx5A1 LYS 41 H 0.11 0.61 0.37 -0.55 8.42 8.95 2yx5A1 LYS 41 HA 0.04 0.14 0.93 -0.75 4.32 4.67 2yx5A1 LYS 41 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2yx5A1 LYS 41 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 2yx5A1 LYS 41 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 2yx5A1 LYS 41 HG3 -0.00 0.06 -0.10 -0.04 1.46 1.37 2yx5A1 LYS 41 HD2 0.01 0.01 0.16 -0.04 1.69 1.83 2yx5A1 LYS 41 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2yx5A1 LYS 41 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2yx5A1 LYS 41 HE3 -0.00 0.05 0.04 -0.04 2.99 3.04 2yx5A1 MET 42 H 0.03 0.20 0.19 -0.55 8.47 8.34 2yx5A1 MET 42 HA 0.01 0.29 1.11 -0.75 4.52 5.18 2yx5A1 MET 42 HB2 0.02 -0.01 -0.03 -0.04 2.15 2.09 2yx5A1 MET 42 HB3 0.01 -0.01 0.13 -0.04 2.03 2.12 2yx5A1 MET 42 HG2 0.00 -0.04 -0.23 -0.04 2.63 2.32 2yx5A1 MET 42 HG3 -0.00 0.04 -0.06 -0.04 2.56 2.50 2yx5A1 MET 42 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 2yx5A1 ILE 43 H -0.00 0.74 0.29 -0.55 8.25 8.72 2yx5A1 ILE 43 HA -0.01 0.16 0.97 -0.75 4.18 4.55 2yx5A1 ILE 43 HB -0.02 -0.02 0.16 -0.04 1.89 1.97 2yx5A1 ILE 43 HG12 -0.02 0.04 -0.09 -0.04 1.49 1.38 2yx5A1 ILE 43 HG13 -0.02 -0.07 -0.51 -0.04 1.21 0.58 2yx5A1 ILE 43 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2yx5A1 ILE 43 HD13 -0.05 0.00 -0.08 -0.04 0.88 0.71 2yx5A1 ASP 44 H -0.00 0.20 0.10 -0.55 8.40 8.14 2yx5A1 ASP 44 HA 0.00 0.27 0.96 -0.75 4.63 5.11 2yx5A1 ASP 44 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 2yx5A1 ASP 44 HB3 0.00 0.01 -0.04 -0.04 2.70 2.63 2yx5A1 ILE 45 H 0.00 0.83 0.36 -0.55 8.25 8.89 2yx5A1 ILE 45 HA 0.00 0.19 1.03 -0.75 4.18 4.65 2yx5A1 ILE 45 HB -0.00 -0.06 0.15 -0.04 1.89 1.93 2yx5A1 ILE 45 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.32 2yx5A1 ILE 45 HG13 -0.01 0.00 -0.35 -0.04 1.21 0.81 2yx5A1 ILE 45 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.70 2yx5A1 ILE 45 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 2yx5A1 ILE 46 H 0.01 0.22 0.16 -0.55 8.25 8.09 2yx5A1 ILE 46 HA 0.04 0.27 1.02 -0.75 4.18 4.75 2yx5A1 ILE 46 HB 0.01 -0.02 0.18 -0.04 1.89 2.02 2yx5A1 ILE 46 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 2yx5A1 ILE 46 HG13 0.01 -0.05 -0.17 -0.04 1.21 0.96 2yx5A1 ILE 46 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2yx5A1 ILE 46 HD13 0.00 0.00 -0.03 -0.04 0.88 0.82 2yx5A1 MET 47 H 0.08 0.75 0.39 -0.55 8.47 9.14 2yx5A1 MET 47 HA 0.04 0.14 0.83 -0.75 4.52 4.78 2yx5A1 MET 47 HB2 0.03 -0.08 -0.01 -0.04 2.15 2.05 2yx5A1 MET 47 HB3 0.02 0.05 -0.24 -0.04 2.03 1.82 2yx5A1 MET 47 HG2 0.04 0.10 -0.14 -0.04 2.63 2.60 2yx5A1 MET 47 HG3 0.06 0.01 -0.13 -0.04 2.56 2.46 2yx5A1 MET 47 HE3 -0.03 0.00 -0.09 -0.04 2.10 1.95 2yx5A1 GLU 48 H 0.05 0.12 0.08 -0.55 8.60 8.31 2yx5A1 GLU 48 HA 0.18 0.26 0.65 -0.75 4.29 4.63 2yx5A1 GLU 48 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 2yx5A1 GLU 48 HB3 0.07 0.07 0.08 -0.04 1.99 2.16 2yx5A1 GLU 48 HG2 0.04 0.09 -0.09 -0.04 2.34 2.35 2yx5A1 GLU 48 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.22 2yx5A1 GLU 50 HA 0.05 -0.01 0.29 -0.75 4.29 3.86 2yx5A1 GLU 50 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.02 2yx5A1 GLU 50 HB3 -0.02 -0.07 -0.01 -0.04 1.99 1.85 2yx5A1 GLU 50 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2yx5A1 GLU 50 HG3 0.00 0.02 0.06 -0.04 2.34 2.37 2yx5A1 ASN 51 H -0.16 0.26 0.17 -0.55 8.53 8.25 2yx5A1 ASN 51 HA 0.16 0.18 0.47 -0.75 4.76 4.82 2yx5A1 ASN 51 HB2 0.04 -0.06 0.16 -0.04 2.88 2.97 2yx5A1 ASN 51 HB3 0.04 0.26 -0.03 -0.04 2.79 3.02 2yx5A1 ASN 51 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 2yx5A1 ASN 51 HD22 -0.01 0.08 -0.27 -0.04 7.74 7.49 2yx5A1 GLU 52 H 0.06 0.23 0.13 -0.55 8.60 8.48 2yx5A1 GLU 52 HA -0.23 0.09 0.29 -0.75 4.29 3.69 2yx5A1 GLU 52 HB2 0.00 0.05 -0.03 -0.04 2.09 2.08 2yx5A1 GLU 52 HB3 0.07 0.06 -0.01 -0.04 1.99 2.07 2yx5A1 GLU 52 HG2 0.04 -0.12 0.17 -0.04 2.34 2.39 2yx5A1 GLU 52 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 2yx5A1 GLU 53 H -0.03 0.14 -0.14 -0.55 8.60 8.02 2yx5A1 GLU 53 HA -0.03 0.12 0.48 -0.75 4.29 4.11 2yx5A1 GLU 53 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2yx5A1 GLU 53 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.98 2yx5A1 GLU 53 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 2yx5A1 GLU 53 HG3 -0.02 0.01 -0.19 -0.04 2.34 2.11 2yx5A1 LYS 54 H -0.08 0.16 -0.24 -0.55 8.42 7.71 2yx5A1 LYS 54 HA -0.05 0.09 0.43 -0.75 4.32 4.05 2yx5A1 LYS 54 HB2 -0.08 0.00 0.10 -0.04 1.87 1.85 2yx5A1 LYS 54 HB3 -0.07 0.06 -0.04 -0.04 1.79 1.70 2yx5A1 LYS 54 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 2yx5A1 LYS 54 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 2yx5A1 LYS 54 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.64 2yx5A1 LYS 54 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 2yx5A1 LYS 54 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2yx5A1 LYS 54 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2yx5A1 VAL 55 H -0.18 0.31 -0.28 -0.55 8.24 7.54 2yx5A1 VAL 55 HA -0.14 0.08 0.37 -0.75 4.13 3.69 2yx5A1 VAL 55 HB -0.20 0.05 0.05 -0.04 2.12 1.98 2yx5A1 VAL 55 HG13 -0.11 -0.01 -0.18 -0.04 0.97 0.62 2yx5A1 VAL 55 HG23 -0.74 0.14 -0.16 -0.04 0.95 0.15 2yx5A1 LYS 56 H -0.08 0.59 -0.07 -0.55 8.42 8.31 2yx5A1 LYS 56 HA -0.02 -0.02 0.28 -0.75 4.32 3.81 2yx5A1 LYS 56 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 2yx5A1 LYS 56 HB3 -0.02 0.14 0.14 -0.04 1.79 2.01 2yx5A1 LYS 56 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.28 2yx5A1 LYS 56 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.40 2yx5A1 LYS 56 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2yx5A1 LYS 56 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2yx5A1 LYS 56 HE2 0.00 -0.01 0.03 -0.04 2.99 2.96 2yx5A1 LYS 56 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2yx5A1 GLU 57 H -0.04 0.34 -0.49 -0.55 8.60 7.86 2yx5A1 GLU 57 HA -0.00 0.03 0.40 -0.75 4.29 3.96 2yx5A1 GLU 57 HB2 -0.03 0.18 0.13 -0.04 2.09 2.33 2yx5A1 GLU 57 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.89 2yx5A1 GLU 57 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2yx5A1 GLU 57 HG3 -0.02 0.24 0.07 -0.04 2.34 2.60 2yx5A1 GLU 58 H -0.04 0.40 -0.23 -0.55 8.60 8.18 2yx5A1 GLU 58 HA -0.02 0.03 0.41 -0.75 4.29 3.96 2yx5A1 GLU 58 HB2 -0.05 0.13 0.17 -0.04 2.09 2.30 2yx5A1 GLU 58 HB3 -0.04 0.03 0.11 -0.04 1.99 2.05 2yx5A1 GLU 58 HG2 -0.03 -0.05 -0.04 -0.04 2.34 2.18 2yx5A1 GLU 58 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.30 2yx5A1 VAL 59 H -0.03 0.63 -0.05 -0.55 8.24 8.23 2yx5A1 VAL 59 HA -0.04 0.01 0.37 -0.75 4.13 3.72 2yx5A1 VAL 59 HB -0.04 -0.03 -0.03 -0.04 2.12 1.99 2yx5A1 VAL 59 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.87 2yx5A1 VAL 59 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.85 2yx5A1 GLU 60 H -0.01 0.44 -0.51 -0.55 8.60 7.97 2yx5A1 GLU 60 HA 0.04 -0.03 0.32 -0.75 4.29 3.86 2yx5A1 GLU 60 HB2 0.02 0.26 0.30 -0.04 2.09 2.62 2yx5A1 GLU 60 HB3 0.03 0.01 0.02 -0.04 1.99 2.01 2yx5A1 GLU 60 HG2 0.10 -0.04 0.01 -0.04 2.34 2.38 2yx5A1 GLU 60 HG3 0.14 -0.07 0.03 -0.04 2.34 2.40 2yx5A1 GLU 61 H -0.01 0.45 -0.24 -0.55 8.60 8.26 2yx5A1 GLU 61 HA -0.01 0.01 0.45 -0.75 4.29 3.99 2yx5A1 GLU 61 HB2 -0.02 0.23 0.21 -0.04 2.09 2.47 2yx5A1 GLU 61 HB3 -0.01 -0.05 -0.04 -0.04 1.99 1.84 2yx5A1 GLU 61 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2yx5A1 GLU 61 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2yx5A1 MET 62 H -0.04 0.43 -0.12 -0.55 8.47 8.19 2yx5A1 MET 62 HA -0.04 0.03 0.36 -0.75 4.52 4.11 2yx5A1 MET 62 HB2 -0.07 0.14 0.17 -0.04 2.15 2.34 2yx5A1 MET 62 HB3 -0.06 -0.06 0.00 -0.04 2.03 1.87 2yx5A1 MET 62 HG2 -0.03 -0.02 -0.00 -0.04 2.63 2.54 2yx5A1 MET 62 HG3 -0.03 0.20 0.01 -0.04 2.56 2.70 2yx5A1 MET 62 HE3 -0.03 -0.00 -0.25 -0.04 2.10 1.78 2yx5A1 CYS 63 H -0.14 0.68 -0.22 -0.55 8.50 8.28 2yx5A1 CYS 63 HA -0.24 -0.13 0.40 -0.75 4.58 3.85 2yx5A1 CYS 63 HB2 -0.40 0.24 0.16 -0.04 2.97 2.93 2yx5A1 CYS 63 HB3 -1.09 -0.02 -0.11 -0.04 2.97 1.70 2yx5A1 LYS 64 H -0.08 0.56 -0.04 -0.55 8.42 8.30 2yx5A1 LYS 64 HA 0.02 -0.00 0.36 -0.75 4.32 3.95 2yx5A1 LYS 64 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 2yx5A1 LYS 64 HB3 0.00 0.06 0.16 -0.04 1.79 1.97 2yx5A1 LYS 64 HG2 0.02 0.02 -0.14 -0.04 1.46 1.32 2yx5A1 LYS 64 HG3 0.05 -0.05 0.06 -0.04 1.46 1.48 2yx5A1 LYS 64 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2yx5A1 LYS 64 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2yx5A1 LYS 64 HE2 0.04 0.05 -0.05 -0.04 2.99 2.98 2yx5A1 LYS 64 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2yx5A1 LYS 65 H -0.03 0.49 -0.28 -0.55 8.42 8.04 2yx5A1 LYS 65 HA -0.00 0.26 1.15 -0.75 4.32 4.98 2yx5A1 LYS 65 HB2 -0.01 -0.06 0.17 -0.04 1.87 1.93 2yx5A1 LYS 65 HB3 -0.00 -0.06 -0.04 -0.04 1.79 1.65 2yx5A1 LYS 65 HG2 -0.02 0.32 0.00 -0.04 1.46 1.72 2yx5A1 LYS 65 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 2yx5A1 LYS 65 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.51 2yx5A1 LYS 65 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2yx5A1 LYS 65 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2yx5A1 LYS 65 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2yx5A1 LEU 66 H -0.04 0.30 -0.16 -0.55 8.37 7.91 2yx5A1 LEU 66 HA -0.01 0.09 0.61 -0.75 4.35 4.29 2yx5A1 LEU 66 HB2 -0.02 0.03 -0.16 -0.04 1.64 1.45 2yx5A1 LEU 66 HB3 -0.04 -0.03 0.12 -0.04 1.64 1.65 2yx5A1 LEU 66 HG -0.02 -0.00 -0.30 -0.04 1.64 1.28 2yx5A1 LEU 66 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2yx5A1 LEU 66 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.77 2yx5A1 LEU 67 H -0.07 0.38 0.16 -0.55 8.37 8.29 2yx5A1 LEU 67 HA -0.05 0.01 0.33 -0.75 4.35 3.89 2yx5A1 LEU 67 HB2 -0.18 -0.05 0.01 -0.04 1.64 1.38 2yx5A1 LEU 67 HB3 -0.12 -0.03 -0.04 -0.04 1.64 1.41 2yx5A1 LEU 67 HG -0.07 0.11 -0.10 -0.04 1.64 1.54 2yx5A1 LEU 67 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2yx5A1 LEU 67 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 2yx5A1 ALA 68 H -0.09 0.54 -0.02 -0.55 8.40 8.28 2yx5A1 ALA 68 HA 0.06 0.17 0.91 -0.75 4.34 4.73 2yx5A1 ALA 68 HB3 -0.03 -0.02 -0.22 -0.04 1.41 1.10 2yx5A1 ASN 69 H 0.82 0.15 0.05 -0.55 8.53 9.00 2yx5A1 ASN 69 HA 0.08 0.31 0.86 -0.75 4.76 5.27 2yx5A1 ASN 69 HB2 0.05 0.11 0.02 -0.04 2.88 3.02 2yx5A1 ASN 69 HB3 -0.15 -0.09 0.18 -0.04 2.79 2.69 2yx5A1 ASN 69 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 2yx5A1 ASN 69 HD22 -0.03 0.04 0.00 -0.04 7.74 7.71 2yx5A1 PRO 70 HA 0.13 0.28 0.38 -0.51 4.44 4.71 2yx5A1 PRO 70 HB2 0.05 0.02 0.00 -0.04 2.28 2.31 2yx5A1 PRO 70 HB3 0.11 0.04 0.10 -0.04 2.02 2.22 2yx5A1 PRO 70 HG2 0.04 -0.07 0.08 -0.04 2.03 2.03 2yx5A1 PRO 70 HG3 0.05 0.09 0.09 -0.04 2.03 2.22 2yx5A1 PRO 70 HD2 0.06 0.09 0.28 -0.04 3.68 4.06 2yx5A1 PRO 70 HD3 0.10 0.31 0.14 -0.04 3.65 4.16 2yx5A1 VAL 71 H 0.01 0.07 -0.31 -0.55 8.24 7.45 2yx5A1 VAL 71 HA -0.00 0.09 0.42 -0.75 4.13 3.88 2yx5A1 VAL 71 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 2yx5A1 VAL 71 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 2yx5A1 VAL 71 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 2yx5A1 ILE 72 H -0.13 0.22 -0.07 -0.55 8.25 7.72 2yx5A1 ILE 72 HA -0.07 0.19 0.93 -0.75 4.18 4.48 2yx5A1 ILE 72 HB -0.19 -0.04 0.16 -0.04 1.89 1.77 2yx5A1 ILE 72 HG12 -0.39 -0.03 0.10 -0.04 1.49 1.12 2yx5A1 ILE 72 HG13 -1.40 0.07 -0.22 -0.04 1.21 -0.38 2yx5A1 ILE 72 HG23 -0.10 -0.01 -0.07 -0.04 0.93 0.70 2yx5A1 ILE 72 HD13 -0.31 -0.01 -0.00 -0.04 0.88 0.52 2yx5A1 HIS 73 H 0.03 0.38 0.03 -0.55 8.41 8.30 2yx5A1 HIS 73 HA 0.06 0.27 1.25 -0.75 4.63 5.44 2yx5A1 HIS 73 HB2 0.10 -0.06 -0.21 -0.04 3.26 3.05 2yx5A1 HIS 73 HB3 0.12 0.08 -0.10 -0.04 3.20 3.26 2yx5A1 HIS 73 HD2 0.04 0.13 -0.14 -0.04 6.97 6.96 2yx5A1 HIS 73 HE1 0.01 0.05 0.00 -0.04 7.75 7.77 2yx5A1 ASP 74 H 0.18 0.70 0.23 -0.55 8.40 8.96 2yx5A1 ASP 74 HA 0.00 0.15 0.74 -0.75 4.63 4.77 2yx5A1 ASP 74 HB2 0.07 0.08 -0.19 -0.04 2.71 2.63 2yx5A1 ASP 74 HB3 0.01 -0.00 -0.05 -0.04 2.70 2.61 2yx5A1 TYR 75 H -0.31 0.28 0.19 -0.55 8.29 7.90 2yx5A1 TYR 75 HA 0.00 0.25 0.76 -0.75 4.56 4.82 2yx5A1 TYR 75 HB2 -0.01 0.05 0.07 -0.04 3.06 3.12 2yx5A1 TYR 75 HB3 -0.01 0.03 -0.21 -0.04 2.98 2.75 2yx5A1 TYR 75 HD2 0.01 -0.01 -0.41 -0.04 7.15 6.71 2yx5A1 TYR 75 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 2yx5A1 GLU 76 H 0.14 0.57 0.38 -0.55 8.60 9.13 2yx5A1 GLU 76 HA 0.03 0.13 0.74 -0.75 4.29 4.44 2yx5A1 GLU 76 HB2 -0.01 0.01 0.04 -0.04 2.09 2.08 2yx5A1 GLU 76 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.98 2yx5A1 GLU 76 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.21 2yx5A1 GLU 76 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.23 2yx5A1 ILE 77 H 0.05 0.19 0.17 -0.55 8.25 8.11 2yx5A1 ILE 77 HA 0.04 0.44 1.23 -0.75 4.18 5.13 2yx5A1 ILE 77 HB 0.06 -0.02 0.08 -0.04 1.89 1.97 2yx5A1 ILE 77 HG12 0.05 0.04 -0.20 -0.04 1.49 1.34 2yx5A1 ILE 77 HG13 0.21 -0.15 -0.53 -0.04 1.21 0.70 2yx5A1 ILE 77 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 2yx5A1 ILE 77 HD13 0.11 0.01 -0.17 -0.04 0.88 0.79 2yx5A1 LYS 78 H 0.01 0.65 0.38 -0.55 8.42 8.91 2yx5A1 LYS 78 HA 0.01 0.15 0.92 -0.75 4.32 4.64 2yx5A1 LYS 78 HB2 0.00 -0.03 0.16 -0.04 1.87 1.96 2yx5A1 LYS 78 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 2yx5A1 LYS 78 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.39 2yx5A1 LYS 78 HG3 -0.00 -0.07 -0.33 -0.04 1.46 1.02 2yx5A1 LYS 78 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2yx5A1 LYS 78 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.58 2yx5A1 LYS 78 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.86 2yx5A1 LYS 78 HE3 -0.03 -0.01 -0.13 -0.04 2.99 2.77 2yx5A1 VAL 79 H 0.01 0.23 0.17 -0.55 8.24 8.10 2yx5A1 VAL 79 HA 0.03 0.29 1.09 -0.75 4.13 4.79 2yx5A1 VAL 79 HB 0.00 -0.03 0.12 -0.04 2.12 2.18 2yx5A1 VAL 79 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.74 2yx5A1 VAL 79 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 2yx5A1 GLU 80 H 0.06 0.71 0.29 -0.55 8.60 9.11 2yx5A1 GLU 80 HA 0.06 0.14 1.01 -0.75 4.29 4.74 2yx5A1 GLU 80 HB2 0.03 0.02 0.11 -0.04 2.09 2.20 2yx5A1 GLU 80 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 2yx5A1 GLU 80 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 2yx5A1 GLU 80 HG3 0.02 -0.07 -0.28 -0.04 2.34 1.98 2yx5A1 LYS 81 H 0.07 0.12 0.15 -0.55 8.42 8.21 2yx5A1 LYS 81 HA -0.03 0.12 0.74 -0.75 4.32 4.40 2yx5A1 LYS 81 HB2 0.08 -0.10 0.08 -0.04 1.87 1.89 2yx5A1 LYS 81 HB3 -0.00 -0.07 0.12 -0.04 1.79 1.79 2yx5A1 LYS 81 HG2 -0.15 0.04 -0.49 -0.04 1.46 0.82 2yx5A1 LYS 81 HG3 -0.49 0.24 0.05 -0.04 1.46 1.22 2yx5A1 LYS 81 HD2 -0.08 -0.07 -0.01 -0.04 1.69 1.49 2yx5A1 LYS 81 HD3 -0.05 -0.10 -0.04 -0.04 1.68 1.46 2yx5A1 LYS 81 HE2 -0.08 -0.07 -0.01 -0.04 2.99 2.79 2yx5A1 LYS 81 HE3 -0.11 -0.03 -0.04 -0.04 2.99 2.77 2yx5A1 ILE 82 H -0.19 0.80 0.43 -0.55 8.25 8.74 2yx5A1 ILE 82 HA -0.04 -0.02 0.53 -0.75 4.18 3.89 2yx5A1 ILE 82 HB -0.10 0.13 0.05 -0.04 1.89 1.93 2yx5A1 ILE 82 HG12 -0.02 -0.03 -0.11 -0.04 1.49 1.30 2yx5A1 ILE 82 HG13 -0.02 -0.07 -0.13 -0.04 1.21 0.94 2yx5A1 ILE 82 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2yx5A1 ILE 82 HD13 -0.01 -0.02 -0.32 -0.04 0.88 0.48 2yx5A1 GLU 83 H -0.04 0.13 0.09 -0.55 8.60 8.23 2yx5A1 GLU 83 HA -0.06 0.27 0.66 -0.75 4.29 4.41 2yx5A1 GLU 83 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.08 2yx5A1 GLU 83 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 2yx5A1 GLU 83 HG2 -0.04 0.17 -0.43 -0.04 2.34 1.99 2yx5A1 GLU 83 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20