============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 -122.351 -40.163-109.759 -99.200 -91.000 TYR 19 0.840 -88.076 -54.073-134.912 -99.200 -91.000 PHE 25 1.000 -78.385 -60.150-133.768 -99.200 -91.000 PHE 44 1.000 -87.260 -72.281-142.373 -99.200 -91.000 HIS 56 0.900 -80.797 -61.216-145.228 -99.200 -91.000 PHE 59 1.000 -78.187 -66.335-134.967 -99.200 -91.000 PHE 68 1.000 -101.249 -60.602-133.532 -99.200 -91.000 PHE 77 1.000 -89.578 -73.255-145.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9p01 ALA 2 HA 0.01 -0.03 0.18 -0.75 4.34 3.74 2b9p01 ALA 2 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 2b9p01 HIS 3 H 0.11 0.13 0.07 -0.55 8.41 8.18 2b9p01 HIS 3 HA -0.00 0.14 0.69 -0.75 4.63 4.71 2b9p01 HIS 3 HB2 -0.00 0.01 0.00 -0.04 3.26 3.23 2b9p01 HIS 3 HB3 -0.00 -0.21 0.25 -0.04 3.20 3.20 2b9p01 HIS 3 HD2 -0.00 -0.05 0.05 -0.04 6.97 6.92 2b9p01 HIS 3 HE1 -0.00 -0.04 -0.05 -0.04 7.75 7.61 2b9p01 LYS 4 H 0.16 0.21 0.20 -0.55 8.42 8.43 2b9p01 LYS 4 HA 0.04 0.17 0.90 -0.75 4.32 4.67 2b9p01 LYS 4 HB2 0.03 -0.03 -0.06 -0.04 1.87 1.77 2b9p01 LYS 4 HB3 0.04 0.06 0.01 -0.04 1.79 1.85 2b9p01 LYS 4 HG2 0.02 -0.02 0.10 -0.04 1.46 1.52 2b9p01 LYS 4 HG3 0.02 0.03 0.10 -0.04 1.46 1.57 2b9p01 LYS 4 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2b9p01 LYS 4 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2b9p01 LYS 4 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 2b9p01 LYS 4 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2b9p01 LYS 5 H 0.02 0.12 0.13 -0.55 8.42 8.14 2b9p01 LYS 5 HA 0.01 0.18 0.70 -0.75 4.32 4.46 2b9p01 LYS 5 HB2 0.01 0.08 0.05 -0.04 1.87 1.97 2b9p01 LYS 5 HB3 0.01 -0.10 0.13 -0.04 1.79 1.78 2b9p01 LYS 5 HG2 0.02 0.03 -0.17 -0.04 1.46 1.30 2b9p01 LYS 5 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.39 2b9p01 LYS 5 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2b9p01 LYS 5 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2b9p01 LYS 5 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2b9p01 LYS 5 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 2b9p01 GLY 6 H 0.00 0.11 0.06 -0.55 8.43 8.06 2b9p01 GLY 6 HA2 0.00 0.24 0.78 -0.51 4.01 4.52 2b9p01 GLY 6 HA3 0.00 0.00 0.37 -0.51 4.01 3.88 2b9p01 VAL 7 H 0.00 0.17 0.13 -0.55 8.24 7.99 2b9p01 VAL 7 HA 0.00 -0.00 0.35 -0.75 4.13 3.72 2b9p01 VAL 7 HB 0.00 0.03 -0.10 -0.04 2.12 2.01 2b9p01 VAL 7 HG13 0.00 0.01 0.18 -0.04 0.97 1.12 2b9p01 VAL 7 HG23 -0.00 0.00 0.08 -0.04 0.95 0.99 2b9p01 GLY 8 H 0.00 -0.02 -0.84 -0.55 8.43 7.03 2b9p01 GLY 8 HA2 0.00 0.12 0.72 -0.51 4.01 4.34 2b9p01 GLY 8 HA3 0.00 0.08 0.29 -0.51 4.01 3.88 2b9p01 SER 9 H 0.00 0.02 -0.13 -0.55 8.46 7.81 2b9p01 SER 9 HA 0.00 0.02 0.25 -0.75 4.49 4.01 2b9p01 SER 9 HB2 0.00 0.04 -0.00 -0.04 3.95 3.95 2b9p01 SER 9 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2b9p01 SER 10 H 0.00 -0.08 -0.14 -0.55 8.46 7.70 2b9p01 SER 10 HA 0.00 -0.15 0.40 -0.75 4.49 3.99 2b9p01 SER 10 HB2 0.00 -0.08 0.09 -0.04 3.95 3.92 2b9p01 SER 10 HB3 0.00 -0.12 0.11 -0.04 3.93 3.88 2b9p01 LYS 11 H 0.00 -0.01 -0.04 -0.55 8.42 7.82 2b9p01 LYS 11 HA 0.00 0.11 0.68 -0.75 4.32 4.36 2b9p01 LYS 11 HB2 0.00 -0.15 -0.11 -0.04 1.87 1.57 2b9p01 LYS 11 HB3 0.00 0.01 0.20 -0.04 1.79 1.96 2b9p01 LYS 11 HG2 0.00 -0.04 0.19 -0.04 1.46 1.57 2b9p01 LYS 11 HG3 0.00 0.53 -0.05 -0.04 1.46 1.90 2b9p01 LYS 11 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.54 2b9p01 LYS 11 HD3 0.00 -0.04 0.03 -0.04 1.68 1.64 2b9p01 LYS 11 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 2b9p01 LYS 11 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 2b9p01 ASN 12 H 0.00 0.07 0.05 -0.55 8.53 8.10 2b9p01 ASN 12 HA 0.00 -0.03 0.35 -0.75 4.76 4.32 2b9p01 ASN 12 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 2b9p01 ASN 12 HB3 0.00 0.14 0.04 -0.04 2.79 2.93 2b9p01 ASN 12 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 2b9p01 ASN 12 HD22 0.00 0.03 0.03 -0.04 7.74 7.75 2b9p01 GLY 13 H 0.00 0.10 0.23 -0.55 8.43 8.22 2b9p01 GLY 13 HA2 0.00 0.19 0.86 -0.51 4.01 4.56 2b9p01 GLY 13 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 2b9p01 ARG 14 H 0.00 0.10 0.09 -0.55 8.46 8.09 2b9p01 ARG 14 HA 0.00 0.21 0.77 -0.75 4.34 4.57 2b9p01 ARG 14 HB2 -0.00 -0.17 0.24 -0.04 1.90 1.93 2b9p01 ARG 14 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 2b9p01 ARG 14 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 2b9p01 ARG 14 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 2b9p01 ARG 14 HD2 0.00 -0.04 -0.67 -0.04 3.22 2.46 2b9p01 ARG 14 HD3 0.00 0.28 -0.04 -0.04 3.22 3.41 2b9p01 ASP 15 H 0.00 0.12 0.17 -0.55 8.40 8.15 2b9p01 ASP 15 HA 0.00 0.17 0.71 -0.75 4.63 4.76 2b9p01 ASP 15 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 2b9p01 ASP 15 HB3 -0.00 0.14 0.10 -0.04 2.70 2.89 2b9p01 SER 16 H 0.00 0.12 0.12 -0.55 8.46 8.15 2b9p01 SER 16 HA 0.00 0.18 0.66 -0.75 4.49 4.58 2b9p01 SER 16 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 2b9p01 SER 16 HB3 0.00 0.05 -0.04 -0.04 3.93 3.91 2b9p01 ASN 17 H -0.00 0.09 0.06 -0.55 8.53 8.13 2b9p01 ASN 17 HA -0.00 0.04 0.33 -0.75 4.76 4.37 2b9p01 ASN 17 HB2 -0.01 0.01 -0.28 -0.04 2.88 2.56 2b9p01 ASN 17 HB3 -0.01 -0.03 0.23 -0.04 2.79 2.94 2b9p01 ASN 17 HD21 -0.01 -0.07 0.06 -0.04 7.03 6.98 2b9p01 ASN 17 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 2b9p01 PRO 18 HA -0.04 0.12 0.50 -0.51 4.44 4.51 2b9p01 PRO 18 HB2 -0.04 0.08 0.17 -0.04 2.28 2.44 2b9p01 PRO 18 HB3 -0.02 0.00 0.12 -0.04 2.02 2.08 2b9p01 PRO 18 HG2 0.01 0.06 -0.02 -0.04 2.03 2.04 2b9p01 PRO 18 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2b9p01 PRO 18 HD2 0.00 0.15 0.16 -0.04 3.68 3.95 2b9p01 PRO 18 HD3 -0.00 -0.13 0.21 -0.04 3.65 3.69 2b9p01 LYS 19 H -0.08 0.51 0.27 -0.55 8.42 8.57 2b9p01 LYS 19 HA 0.11 -0.06 0.34 -0.75 4.32 3.95 2b9p01 LYS 19 HB2 -0.01 0.13 -0.23 -0.04 1.87 1.72 2b9p01 LYS 19 HB3 0.02 -0.40 0.15 -0.04 1.79 1.52 2b9p01 LYS 19 HG2 0.06 -0.11 0.16 -0.04 1.46 1.53 2b9p01 LYS 19 HG3 0.02 0.17 0.22 -0.04 1.46 1.83 2b9p01 LYS 19 HD2 -0.01 0.06 0.04 -0.04 1.69 1.74 2b9p01 LYS 19 HD3 -0.01 -0.11 0.08 -0.04 1.68 1.59 2b9p01 LYS 19 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2b9p01 LYS 19 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 2b9p01 TYR 20 H 0.27 0.07 0.18 -0.55 8.29 8.26 2b9p01 TYR 20 HA -0.05 0.29 0.93 -0.75 4.56 4.97 2b9p01 TYR 20 HB2 -0.05 -0.09 0.05 -0.04 3.06 2.93 2b9p01 TYR 20 HB3 -0.04 0.03 0.12 -0.04 2.98 3.05 2b9p01 TYR 20 HD2 -0.02 -0.05 -0.03 -0.04 7.15 7.00 2b9p01 TYR 20 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.75 2b9p01 LEU 21 H 0.02 -0.04 -0.10 -0.55 8.37 7.70 2b9p01 LEU 21 HA -0.06 -0.15 0.35 -0.75 4.35 3.73 2b9p01 LEU 21 HB2 -0.05 0.13 -0.06 -0.04 1.64 1.62 2b9p01 LEU 21 HB3 -0.07 0.11 -0.03 -0.04 1.64 1.62 2b9p01 LEU 21 HG -0.03 -0.07 0.02 -0.04 1.64 1.52 2b9p01 LEU 21 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.79 2b9p01 LEU 21 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 2b9p01 GLY 22 H -0.19 0.00 0.08 -0.55 8.43 7.78 2b9p01 GLY 22 HA2 -0.34 -0.09 0.29 -0.51 4.01 3.37 2b9p01 GLY 22 HA3 -0.16 0.21 0.56 -0.51 4.01 4.11 2b9p01 VAL 23 H -0.14 -0.09 -0.67 -0.55 8.24 6.79 2b9p01 VAL 23 HA 0.03 0.05 0.13 -0.75 4.13 3.59 2b9p01 VAL 23 HB -0.49 -0.00 -0.27 -0.04 2.12 1.32 2b9p01 VAL 23 HG13 0.32 0.23 0.09 -0.04 0.97 1.57 2b9p01 VAL 23 HG23 -0.11 -0.02 -0.04 -0.04 0.95 0.74 2b9p01 LYS 24 H 0.30 0.05 0.08 -0.55 8.42 8.30 2b9p01 LYS 24 HA 0.23 0.14 0.67 -0.75 4.32 4.60 2b9p01 LYS 24 HB2 0.15 -0.08 0.17 -0.04 1.87 2.07 2b9p01 LYS 24 HB3 0.15 0.11 0.07 -0.04 1.79 2.07 2b9p01 LYS 24 HG2 0.06 -0.05 -0.02 -0.04 1.46 1.40 2b9p01 LYS 24 HG3 0.10 0.05 -0.16 -0.04 1.46 1.41 2b9p01 LYS 24 HD2 0.13 -0.00 -0.48 -0.04 1.69 1.30 2b9p01 LYS 24 HD3 0.09 -0.06 -0.05 -0.04 1.68 1.62 2b9p01 LYS 24 HE2 0.09 -0.02 -0.09 -0.04 2.99 2.93 2b9p01 LYS 24 HE3 0.09 0.04 -0.14 -0.04 2.99 2.94 2b9p01 LYS 25 H 0.35 0.20 0.21 -0.55 8.42 8.62 2b9p01 LYS 25 HA 0.41 -0.12 -0.17 -0.75 4.32 3.68 2b9p01 LYS 25 HB2 -0.12 0.32 0.49 -0.04 1.87 2.51 2b9p01 LYS 25 HB3 0.01 -0.07 0.09 -0.04 1.79 1.79 2b9p01 LYS 25 HG2 0.14 -0.25 -0.19 -0.04 1.46 1.12 2b9p01 LYS 25 HG3 0.19 0.12 -0.36 -0.04 1.46 1.36 2b9p01 LYS 25 HD2 0.07 0.20 -0.04 -0.04 1.69 1.88 2b9p01 LYS 25 HD3 0.07 -0.08 -0.02 -0.04 1.68 1.61 2b9p01 LYS 25 HE2 0.70 -0.16 0.01 -0.04 2.99 3.50 2b9p01 LYS 25 HE3 0.20 0.19 0.07 -0.04 2.99 3.41 2b9p01 PHE 26 H 0.10 0.24 -0.02 -0.55 8.34 8.10 2b9p01 PHE 26 HA 0.40 0.12 0.64 -0.75 4.62 5.03 2b9p01 PHE 26 HB2 -0.63 0.13 -0.13 -0.04 3.15 2.48 2b9p01 PHE 26 HB3 -0.37 -0.14 0.07 -0.04 3.06 2.58 2b9p01 PHE 26 HD2 -0.05 -0.03 -0.42 -0.04 7.28 6.73 2b9p01 PHE 26 HE2 0.00 -0.12 -0.31 -0.04 7.38 6.91 2b9p01 PHE 26 HZ -0.00 -0.08 -0.14 -0.04 7.32 7.06 2b9p01 GLY 27 H -0.22 0.09 0.09 -0.55 8.43 7.84 2b9p01 GLY 27 HA2 2.40 0.03 0.46 -0.51 4.01 6.39 2b9p01 GLY 27 HA3 0.34 -0.01 0.35 -0.51 4.01 4.18 2b9p01 GLY 28 H 1.90 0.10 0.34 -0.55 8.43 10.22 2b9p01 GLY 28 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 2b9p01 GLY 28 HA3 0.33 -0.06 0.17 -0.51 4.01 3.94 2b9p01 GLU 29 H 0.01 0.29 0.12 -0.55 8.60 8.47 2b9p01 GLU 29 HA 0.04 0.12 0.92 -0.75 4.29 4.62 2b9p01 GLU 29 HB2 -0.01 0.06 0.04 -0.04 2.09 2.13 2b9p01 GLU 29 HB3 0.00 -0.00 -0.15 -0.04 1.99 1.80 2b9p01 GLU 29 HG2 0.04 0.05 -0.34 -0.04 2.34 2.05 2b9p01 GLU 29 HG3 0.02 -0.03 -0.09 -0.04 2.34 2.20 2b9p01 VAL 30 H 0.02 0.11 0.07 -0.55 8.24 7.89 2b9p01 VAL 30 HA -0.01 0.16 0.38 -0.75 4.13 3.90 2b9p01 VAL 30 HB -0.00 0.01 0.21 -0.04 2.12 2.30 2b9p01 VAL 30 HG13 -0.02 0.00 0.09 -0.04 0.97 1.00 2b9p01 VAL 30 HG23 -0.00 -0.01 0.19 -0.04 0.95 1.09 2b9p01 VAL 31 H -0.02 0.43 0.59 -0.55 8.24 8.69 2b9p01 VAL 31 HA -0.03 -0.01 0.55 -0.75 4.13 3.89 2b9p01 VAL 31 HB -0.03 0.07 -0.10 -0.04 2.12 2.02 2b9p01 VAL 31 HG13 -0.03 0.00 -0.01 -0.04 0.97 0.89 2b9p01 VAL 31 HG23 -0.01 -0.07 -0.41 -0.04 0.95 0.42 2b9p01 LYS 32 H -0.04 0.07 0.06 -0.55 8.42 7.95 2b9p01 LYS 32 HA -0.05 -0.10 0.22 -0.75 4.32 3.63 2b9p01 LYS 32 HB2 -0.05 0.02 0.04 -0.04 1.87 1.84 2b9p01 LYS 32 HB3 -0.06 0.06 -0.09 -0.04 1.79 1.66 2b9p01 LYS 32 HG2 -0.04 -0.05 0.07 -0.04 1.46 1.40 2b9p01 LYS 32 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 2b9p01 LYS 32 HD2 -0.05 0.03 -0.06 -0.04 1.69 1.57 2b9p01 LYS 32 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 2b9p01 LYS 32 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2b9p01 LYS 32 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2b9p01 ALA 33 H -0.06 -0.14 -0.03 -0.55 8.40 7.62 2b9p01 ALA 33 HA -0.04 0.19 0.66 -0.75 4.34 4.40 2b9p01 ALA 33 HB3 -0.04 -0.04 0.36 -0.04 1.41 1.65 2b9p01 GLY 34 H -0.06 0.06 0.24 -0.55 8.43 8.12 2b9p01 GLY 34 HA2 -0.06 0.27 0.64 -0.51 4.01 4.35 2b9p01 GLY 34 HA3 -0.07 -0.19 0.27 -0.51 4.01 3.51 2b9p01 ASN 35 HA -0.17 0.27 1.05 -0.75 4.76 5.16 2b9p01 ASN 35 HB2 -0.10 0.07 -0.35 -0.04 2.88 2.46 2b9p01 ASN 35 HB3 -0.09 -0.01 -0.04 -0.04 2.79 2.61 2b9p01 ASN 35 HD21 -0.06 -0.05 -0.08 -0.04 7.03 6.80 2b9p01 ASN 35 HD22 -0.07 0.04 -0.13 -0.04 7.74 7.54 2b9p01 ILE 36 H -0.18 -0.12 0.29 -0.55 8.25 7.69 2b9p01 ILE 36 HA -0.09 -0.02 0.32 -0.75 4.18 3.64 2b9p01 ILE 36 HB -0.15 -0.10 -0.05 -0.04 1.89 1.55 2b9p01 ILE 36 HG12 -0.31 0.93 0.24 -0.04 1.49 2.31 2b9p01 ILE 36 HG13 -0.31 -0.14 0.06 -0.04 1.21 0.78 2b9p01 ILE 36 HG23 -0.05 -0.01 0.20 -0.04 0.93 1.03 2b9p01 ILE 36 HD13 -0.12 -0.09 0.20 -0.04 0.88 0.83 2b9p01 LEU 37 H -0.20 -0.02 0.16 -0.55 8.37 7.76 2b9p01 LEU 37 HA 0.18 -0.02 0.42 -0.75 4.35 4.18 2b9p01 LEU 37 HB2 -0.50 -1.25 0.25 -0.04 1.64 0.10 2b9p01 LEU 37 HB3 2.36 -0.20 -0.05 -0.04 1.64 3.71 2b9p01 LEU 37 HG 0.02 -0.33 -0.42 -0.04 1.64 0.87 2b9p01 LEU 37 HD13 0.22 -0.31 0.11 -0.04 0.93 0.91 2b9p01 LEU 37 HD23 0.17 -0.11 0.27 -0.04 0.89 1.18 2b9p01 VAL 38 H 0.12 0.08 0.06 -0.55 8.24 7.95 2b9p01 VAL 38 HA -0.16 0.06 0.19 -0.75 4.13 3.47 2b9p01 VAL 38 HB 0.12 -0.08 0.21 -0.04 2.12 2.33 2b9p01 VAL 38 HG13 0.02 0.04 -0.03 -0.04 0.97 0.96 2b9p01 VAL 38 HG23 0.00 0.00 0.03 -0.04 0.95 0.95 2b9p01 ARG 39 H 0.21 -0.02 0.09 -0.55 8.46 8.18 2b9p01 ARG 39 HA 0.12 -0.09 0.33 -0.75 4.34 3.95 2b9p01 ARG 39 HB2 0.12 -0.05 0.10 -0.04 1.90 2.03 2b9p01 ARG 39 HB3 0.26 -0.12 0.02 -0.04 1.80 1.91 2b9p01 ARG 39 HG2 0.87 0.05 -0.45 -0.04 1.67 2.10 2b9p01 ARG 39 HG3 0.33 0.06 -0.34 -0.04 1.67 1.67 2b9p01 ARG 39 HD2 -0.07 -0.02 -0.11 -0.04 3.22 2.98 2b9p01 ARG 39 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.05 2b9p01 GLN 40 HA -0.81 -0.32 0.35 -0.75 4.36 2.83 2b9p01 GLN 40 HB2 -0.19 -0.21 -0.18 -0.04 2.15 1.53 2b9p01 GLN 40 HB3 -0.33 -0.39 -0.18 -0.04 2.02 1.08 2b9p01 GLN 40 HG2 -0.45 -0.11 -0.10 -0.04 2.40 1.69 2b9p01 GLN 40 HG3 -0.64 -0.08 1.77 -0.04 2.39 3.40 2b9p01 GLN 40 HE21 -0.08 -0.03 -0.18 -0.04 6.97 6.64 2b9p01 GLN 40 HE22 -0.11 0.07 -0.37 -0.04 7.69 7.24 2b9p01 ARG 41 H -0.12 -0.05 0.11 -0.55 8.46 7.85 2b9p01 ARG 41 HA -0.02 0.18 0.76 -0.75 4.34 4.50 2b9p01 ARG 41 HB2 0.03 -0.10 0.24 -0.04 1.90 2.03 2b9p01 ARG 41 HB3 0.00 0.02 0.15 -0.04 1.80 1.94 2b9p01 ARG 41 HG2 0.05 0.18 0.09 -0.04 1.67 1.95 2b9p01 ARG 41 HG3 0.13 -0.03 -0.32 -0.04 1.67 1.41 2b9p01 ARG 41 HD2 0.05 -0.05 0.02 -0.04 3.22 3.19 2b9p01 ARG 41 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 2b9p01 GLY 42 H -0.06 0.23 0.08 -0.55 8.43 8.13 2b9p01 GLY 42 HA2 -0.08 -0.35 0.41 -0.51 4.01 3.47 2b9p01 GLY 42 HA3 -0.07 0.47 0.52 -0.51 4.01 4.41 2b9p01 THR 43 H -0.09 0.07 -0.17 -0.55 8.28 7.53 2b9p01 THR 43 HA -0.10 0.22 0.40 -0.75 4.39 4.16 2b9p01 THR 43 HB -0.06 0.18 0.02 -0.04 4.32 4.42 2b9p01 THR 43 HG23 -0.06 0.11 -0.13 -0.04 1.22 1.10 2b9p01 LYS 44 H -0.18 0.18 -0.27 -0.55 8.42 7.60 2b9p01 LYS 44 HA -0.61 0.23 0.99 -0.75 4.32 4.18 2b9p01 LYS 44 HB2 -0.54 -0.03 0.17 -0.04 1.87 1.43 2b9p01 LYS 44 HB3 -1.18 0.03 0.06 -0.04 1.79 0.66 2b9p01 LYS 44 HG2 -0.31 0.09 -0.23 -0.04 1.46 0.97 2b9p01 LYS 44 HG3 -0.25 -0.00 -0.09 -0.04 1.46 1.08 2b9p01 LYS 44 HD2 -0.28 0.01 0.05 -0.04 1.69 1.42 2b9p01 LYS 44 HD3 -0.14 0.01 0.02 -0.04 1.68 1.53 2b9p01 LYS 44 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 2b9p01 LYS 44 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2b9p01 PHE 45 H -0.43 0.19 0.11 -0.55 8.34 7.66 2b9p01 PHE 45 HA 0.02 0.11 0.25 -0.75 4.62 4.25 2b9p01 PHE 45 HB2 -0.01 0.21 0.13 -0.04 3.15 3.44 2b9p01 PHE 45 HB3 0.06 0.01 -0.10 -0.04 3.06 2.98 2b9p01 PHE 45 HD2 -0.17 0.38 -0.15 -0.04 7.28 7.30 2b9p01 PHE 45 HE2 -1.33 0.09 0.04 -0.04 7.38 6.14 2b9p01 PHE 45 HZ 0.76 0.06 0.03 -0.04 7.32 8.14 2b9p01 LYS 46 H 0.26 0.12 -0.03 -0.55 8.42 8.21 2b9p01 LYS 46 HA 0.09 0.16 0.57 -0.75 4.32 4.39 2b9p01 LYS 46 HB2 0.13 0.06 0.10 -0.04 1.87 2.11 2b9p01 LYS 46 HB3 0.09 0.39 0.31 -0.04 1.79 2.54 2b9p01 LYS 46 HG2 0.17 -1.07 0.28 -0.04 1.46 0.80 2b9p01 LYS 46 HG3 0.16 0.18 0.02 -0.04 1.46 1.78 2b9p01 LYS 46 HD2 0.20 -0.24 -0.41 -0.04 1.69 1.20 2b9p01 LYS 46 HD3 0.19 0.06 -0.05 -0.04 1.68 1.85 2b9p01 LYS 46 HE2 0.19 -0.35 -0.49 -0.04 2.99 2.30 2b9p01 LYS 46 HE3 0.23 0.22 0.05 -0.04 2.99 3.44 2b9p01 ALA 47 H 0.04 0.36 0.21 -0.55 8.40 8.46 2b9p01 ALA 47 HA 0.03 0.04 0.84 -0.75 4.34 4.49 2b9p01 ALA 47 HB3 0.00 0.13 -0.16 -0.04 1.41 1.34 2b9p01 GLY 48 H 0.01 0.10 0.27 -0.55 8.43 8.27 2b9p01 GLY 48 HA2 -0.02 -0.17 1.08 -0.51 4.01 4.39 2b9p01 GLY 48 HA3 -0.00 0.02 0.42 -0.51 4.01 3.94 2b9p01 GLN 49 H 0.01 0.01 0.24 -0.55 8.47 8.18 2b9p01 GLN 49 HA 0.01 0.22 0.81 -0.75 4.36 4.65 2b9p01 GLN 49 HB2 0.01 0.00 0.03 -0.04 2.15 2.15 2b9p01 GLN 49 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 2b9p01 GLN 49 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 2b9p01 GLN 49 HG3 0.01 -0.21 0.19 -0.04 2.39 2.34 2b9p01 GLN 49 HE21 -0.01 -3.23 -74.43 -0.04 6.97 -70.73 2b9p01 GLN 49 HE22 -0.00 -0.07 -0.46 -0.04 7.69 7.12 2b9p01 GLY 50 H 0.01 0.26 0.28 -0.55 8.43 8.43 2b9p01 GLY 50 HA2 0.01 0.27 0.57 -0.51 4.01 4.34 2b9p01 GLY 50 HA3 0.01 0.07 0.26 -0.51 4.01 3.84 2b9p01 VAL 51 H 0.01 0.25 0.04 -0.55 8.24 7.99 2b9p01 VAL 51 HA 0.01 0.07 0.31 -0.75 4.13 3.76 2b9p01 VAL 51 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2b9p01 VAL 51 HG13 0.01 0.00 0.12 -0.04 0.97 1.07 2b9p01 VAL 51 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2b9p01 GLY 52 H 0.01 0.60 -1.29 -0.55 8.43 7.20 2b9p01 GLY 52 HA2 0.01 0.16 0.85 -0.51 4.01 4.53 2b9p01 GLY 52 HA3 0.01 -0.05 0.12 -0.51 4.01 3.59 2b9p01 MET 53 H 0.01 0.31 0.12 -0.55 8.47 8.36 2b9p01 MET 53 HA 0.01 0.01 0.41 -0.75 4.52 4.19 2b9p01 MET 53 HB2 0.01 -0.18 -0.10 -0.04 2.15 1.83 2b9p01 MET 53 HB3 0.01 -0.06 0.17 -0.04 2.03 2.11 2b9p01 MET 53 HG2 0.01 -0.11 0.06 -0.04 2.63 2.54 2b9p01 MET 53 HG3 0.01 -0.05 0.31 -0.04 2.56 2.78 2b9p01 MET 53 HE3 0.01 -0.02 0.04 -0.04 2.10 2.09 2b9p01 GLY 54 H 0.01 0.06 0.01 -0.55 8.43 7.96 2b9p01 GLY 54 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 2b9p01 GLY 54 HA3 0.00 -0.06 0.44 -0.51 4.01 3.89 2b9p01 ARG 55 H -0.03 0.19 0.25 -0.55 8.46 8.32 2b9p01 ARG 55 HA -0.02 0.34 0.96 -0.75 4.34 4.86 2b9p01 ARG 55 HB2 -0.02 -0.05 0.06 -0.04 1.90 1.84 2b9p01 ARG 55 HB3 0.00 0.17 -0.13 -0.04 1.80 1.80 2b9p01 ARG 55 HG2 0.00 -0.11 -0.03 -0.04 1.67 1.49 2b9p01 ARG 55 HG3 -0.01 -0.02 -0.18 -0.04 1.67 1.43 2b9p01 ARG 55 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.13 2b9p01 ARG 55 HD3 0.04 0.01 -0.08 -0.04 3.22 3.15 2b9p01 ASP 56 H -0.06 0.43 0.51 -0.55 8.40 8.73 2b9p01 ASP 56 HA -0.42 0.08 1.03 -0.75 4.63 4.57 2b9p01 ASP 56 HB2 -0.05 -0.04 -0.11 -0.04 2.71 2.46 2b9p01 ASP 56 HB3 -0.02 0.12 0.12 -0.04 2.70 2.88 2b9p01 HIS 57 H -0.92 0.16 0.16 -0.55 8.41 7.27 2b9p01 HIS 57 HA 0.07 0.13 0.77 -0.75 4.63 4.85 2b9p01 HIS 57 HB2 0.04 -0.08 0.01 -0.04 3.26 3.19 2b9p01 HIS 57 HB3 0.04 0.06 0.07 -0.04 3.20 3.33 2b9p01 HIS 57 HD2 0.02 0.03 -0.06 -0.04 6.97 6.91 2b9p01 HIS 57 HE1 0.02 0.03 0.05 -0.04 7.75 7.80 2b9p01 THR 58 H 0.19 0.17 0.09 -0.55 8.28 8.18 2b9p01 THR 58 HA 0.24 0.18 0.96 -0.75 4.39 5.02 2b9p01 THR 58 HB 0.22 0.08 0.22 -0.04 4.32 4.79 2b9p01 THR 58 HG23 0.13 0.02 -0.18 -0.04 1.22 1.15 2b9p01 LEU 59 H 0.14 0.12 -0.13 -0.55 8.37 7.96 2b9p01 LEU 59 HA 0.00 -0.00 0.26 -0.75 4.35 3.85 2b9p01 LEU 59 HB2 -0.06 0.06 0.03 -0.04 1.64 1.63 2b9p01 LEU 59 HB3 -0.20 -0.01 0.17 -0.04 1.64 1.56 2b9p01 LEU 59 HG -0.01 -0.02 0.03 -0.04 1.64 1.61 2b9p01 LEU 59 HD13 -0.09 0.02 0.02 -0.04 0.93 0.84 2b9p01 LEU 59 HD23 -0.07 -0.02 0.05 -0.04 0.89 0.81 2b9p01 PHE 60 H 0.22 -0.03 -0.25 -0.55 8.34 7.72 2b9p01 PHE 60 HA 0.06 -0.03 0.70 -0.75 4.62 4.60 2b9p01 PHE 60 HB2 0.10 -0.00 0.23 -0.04 3.15 3.44 2b9p01 PHE 60 HB3 0.08 -0.29 0.23 -0.04 3.06 3.03 2b9p01 PHE 60 HD2 0.08 -1.83 0.14 -0.04 7.28 5.64 2b9p01 PHE 60 HE2 0.00 0.03 -1.06 -0.04 7.38 6.31 2b9p01 PHE 60 HZ 0.05 0.06 -0.17 -0.04 7.32 7.23 2b9p01 ALA 61 H 0.13 0.22 0.22 -0.55 8.40 8.43 2b9p01 ALA 61 HA 0.18 0.06 0.99 -0.75 4.34 4.82 2b9p01 ALA 61 HB3 0.17 -0.01 0.14 -0.04 1.41 1.67 2b9p01 LEU 62 H 0.07 0.25 0.06 -0.55 8.37 8.20 2b9p01 LEU 62 HA 0.05 0.13 0.38 -0.75 4.35 4.16 2b9p01 LEU 62 HB2 0.04 -0.02 -0.17 -0.04 1.64 1.44 2b9p01 LEU 62 HB3 0.02 -0.27 0.26 -0.04 1.64 1.61 2b9p01 LEU 62 HG 0.05 -0.04 0.22 -0.04 1.64 1.83 2b9p01 LEU 62 HD13 0.10 1.03 0.36 -0.04 0.93 2.38 2b9p01 LEU 62 HD23 0.05 -0.03 0.14 -0.04 0.89 1.01 2b9p01 SER 63 H -0.00 0.10 0.15 -0.55 8.46 8.17 2b9p01 SER 63 HA -0.04 0.04 0.41 -0.75 4.49 4.14 2b9p01 SER 63 HB2 -0.04 0.05 0.12 -0.04 3.95 4.04 2b9p01 SER 63 HB3 -0.02 0.01 0.21 -0.04 3.93 4.09 2b9p01 ASP 64 H -0.07 0.16 0.09 -0.55 8.40 8.04 2b9p01 ASP 64 HA -0.21 0.03 0.63 -0.75 4.63 4.33 2b9p01 ASP 64 HB2 -0.11 -0.13 -0.11 -0.04 2.71 2.32 2b9p01 ASP 64 HB3 -0.12 0.04 0.21 -0.04 2.70 2.79 2b9p01 GLY 65 H -0.12 0.23 0.11 -0.55 8.43 8.11 2b9p01 GLY 65 HA2 -0.05 0.28 0.77 -0.51 4.01 4.50 2b9p01 GLY 65 HA3 -0.05 0.07 0.40 -0.51 4.01 3.91 2b9p01 LYS 66 H -0.06 0.29 0.27 -0.55 8.42 8.36 2b9p01 LYS 66 HA -0.08 -0.19 0.74 -0.75 4.32 4.03 2b9p01 LYS 66 HB2 -0.09 0.04 -0.10 -0.04 1.87 1.68 2b9p01 LYS 66 HB3 -0.10 0.05 -0.02 -0.04 1.79 1.68 2b9p01 LYS 66 HG2 -0.06 0.01 -0.21 -0.04 1.46 1.16 2b9p01 LYS 66 HG3 -0.06 0.03 0.02 -0.04 1.46 1.40 2b9p01 LYS 66 HD2 -0.07 -4.58 -6.45 -0.04 1.69 -9.45 2b9p01 LYS 66 HD3 -0.06 -0.13 -0.56 -0.04 1.68 0.89 2b9p01 LYS 66 HE2 -0.05 -0.05 -0.30 -0.04 2.99 2.55 2b9p01 LYS 66 HE3 -0.06 0.06 -0.18 -0.04 2.99 2.77 2b9p01 VAL 67 H -0.13 0.05 -0.27 -0.55 8.24 7.34 2b9p01 VAL 67 HA -0.11 0.11 0.26 -0.75 4.13 3.64 2b9p01 VAL 67 HB -0.11 -0.30 0.20 -0.04 2.12 1.87 2b9p01 VAL 67 HG13 -0.06 0.01 0.01 -0.04 0.97 0.89 2b9p01 VAL 67 HG23 -0.18 0.15 0.08 -0.04 0.95 0.96 2b9p01 VAL 68 H -0.22 -0.34 0.21 -0.55 8.24 7.33 2b9p01 VAL 68 HA -0.57 0.49 0.64 -0.75 4.13 3.93 2b9p01 VAL 68 HB -0.15 -0.10 -0.34 -0.04 2.12 1.49 2b9p01 VAL 68 HG13 -0.12 0.06 -0.47 -0.04 0.97 0.40 2b9p01 VAL 68 HG23 -0.20 0.03 -0.36 -0.04 0.95 0.38 2b9p01 PHE 69 H -0.14 -0.20 0.16 -0.55 8.34 7.61 2b9p01 PHE 69 HA -0.02 0.06 0.34 -0.75 4.62 4.25 2b9p01 PHE 69 HB2 -0.03 0.33 0.47 -0.04 3.15 3.88 2b9p01 PHE 69 HB3 -0.02 -0.02 0.08 -0.04 3.06 3.06 2b9p01 PHE 69 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.17 2b9p01 PHE 69 HE2 -0.02 -0.07 -0.47 -0.04 7.38 6.78 2b9p01 PHE 69 HZ -0.02 -0.15 -0.93 -0.04 7.32 6.18 2b9p01 ILE 70 H 0.04 0.03 -0.48 -0.55 8.25 7.28 2b9p01 ILE 70 HA 0.04 0.05 0.34 -0.75 4.18 3.85 2b9p01 ILE 70 HB 0.03 0.00 0.02 -0.04 1.89 1.90 2b9p01 ILE 70 HG12 0.03 -0.19 0.04 -0.04 1.49 1.34 2b9p01 ILE 70 HG13 0.04 0.04 -0.06 -0.04 1.21 1.19 2b9p01 ILE 70 HG23 0.06 0.10 0.06 -0.04 0.93 1.11 2b9p01 ILE 70 HD13 0.11 0.03 -0.18 -0.04 0.88 0.79 2b9p01 ASN 71 H 0.02 0.16 -0.04 -0.55 8.53 8.13 2b9p01 ASN 71 HA -0.00 0.06 0.24 -0.75 4.76 4.30 2b9p01 ASN 71 HB2 -0.06 -0.03 -0.03 -0.04 2.88 2.72 2b9p01 ASN 71 HB3 -0.05 0.01 0.13 -0.04 2.79 2.84 2b9p01 ASN 71 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 2b9p01 ASN 71 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 2b9p01 LYS 72 H -0.07 0.09 -0.03 -0.55 8.42 7.86 2b9p01 LYS 72 HA -0.02 0.01 0.27 -0.75 4.32 3.82 2b9p01 LYS 72 HB2 -0.07 -0.26 -0.21 -0.04 1.87 1.29 2b9p01 LYS 72 HB3 -0.05 0.09 -0.11 -0.04 1.79 1.68 2b9p01 LYS 72 HG2 -0.19 0.04 -0.06 -0.04 1.46 1.20 2b9p01 LYS 72 HG3 -0.17 -0.10 -0.14 -0.04 1.46 1.01 2b9p01 LYS 72 HD2 -0.14 -0.02 -0.46 -0.04 1.69 1.03 2b9p01 LYS 72 HD3 -0.11 0.01 -0.17 -0.04 1.68 1.38 2b9p01 LYS 72 HE2 -0.42 -0.04 -0.05 -0.04 2.99 2.43 2b9p01 LYS 72 HE3 -0.27 -0.09 -0.58 -0.04 2.99 2.00 2b9p01 GLY 73 H -0.04 -0.22 -0.24 -0.55 8.43 7.38 2b9p01 GLY 73 HA2 -0.01 0.02 0.41 -0.51 4.01 3.93 2b9p01 GLY 73 HA3 -0.00 0.82 0.97 -0.51 4.01 5.29 2b9p01 LYS 74 H -0.02 0.06 0.06 -0.55 8.42 7.98 2b9p01 LYS 74 HA -0.04 -0.11 0.24 -0.75 4.32 3.65 2b9p01 LYS 74 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.89 2b9p01 LYS 74 HB3 -0.02 0.19 0.02 -0.04 1.79 1.94 2b9p01 LYS 74 HG2 -0.04 0.00 0.12 -0.04 1.46 1.51 2b9p01 LYS 74 HG3 -0.01 -0.16 0.09 -0.04 1.46 1.33 2b9p01 LYS 74 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 2b9p01 LYS 74 HD3 -0.01 0.10 0.11 -0.04 1.68 1.84 2b9p01 LYS 74 HE2 -0.02 0.64 0.34 -0.04 2.99 3.92 2b9p01 LYS 74 HE3 0.03 -0.19 0.12 -0.04 2.99 2.91 2b9p01 GLY 75 H -0.04 -0.01 -0.01 -0.55 8.43 7.82 2b9p01 GLY 75 HA2 0.00 0.19 0.62 -0.51 4.01 4.30 2b9p01 GLY 75 HA3 -0.03 -0.01 0.11 -0.51 4.01 3.57 2b9p01 ALA 76 H 0.01 0.41 0.13 -0.55 8.40 8.40 2b9p01 ALA 76 HA -0.20 -0.04 0.48 -0.75 4.34 3.82 2b9p01 ALA 76 HB3 -0.00 0.10 0.12 -0.04 1.41 1.58 2b9p01 ARG 77 H 0.05 0.16 0.13 -0.55 8.46 8.25 2b9p01 ARG 77 HA 0.19 0.06 0.59 -0.75 4.34 4.42 2b9p01 ARG 77 HB2 0.06 -0.06 0.18 -0.04 1.90 2.04 2b9p01 ARG 77 HB3 0.07 0.07 0.24 -0.04 1.80 2.14 2b9p01 ARG 77 HG2 0.08 -0.01 0.04 -0.04 1.67 1.73 2b9p01 ARG 77 HG3 0.05 -0.01 0.03 -0.04 1.67 1.70 2b9p01 ARG 77 HD2 0.06 -0.01 0.01 -0.04 3.22 3.23 2b9p01 ARG 77 HD3 0.09 0.03 0.02 -0.04 3.22 3.32 2b9p01 PHE 78 H 0.07 0.67 0.06 -0.55 8.34 8.58 2b9p01 PHE 78 HA -1.05 0.08 0.18 -0.75 4.62 3.08 2b9p01 PHE 78 HB2 -0.52 -0.01 -0.05 -0.04 3.15 2.52 2b9p01 PHE 78 HB3 -1.99 -0.17 0.13 -0.04 3.06 0.99 2b9p01 PHE 78 HD2 0.34 -0.09 0.16 -0.04 7.28 7.65 2b9p01 PHE 78 HE2 0.20 -0.02 0.08 -0.04 7.38 7.60 2b9p01 PHE 78 HZ 0.13 -0.02 0.06 -0.04 7.32 7.45 2b9p01 ILE 79 H -1.14 0.00 0.11 -0.55 8.25 6.67 2b9p01 ILE 79 HA -0.12 0.01 0.27 -0.75 4.18 3.60 2b9p01 ILE 79 HB 0.10 -0.15 0.02 -0.04 1.89 1.82 2b9p01 ILE 79 HG12 0.00 -0.35 0.44 -0.04 1.49 1.54 2b9p01 ILE 79 HG13 0.00 1.34 0.57 -0.04 1.21 3.08 2b9p01 ILE 79 HG23 0.04 -0.04 0.08 -0.04 0.93 0.97 2b9p01 ILE 79 HD13 0.11 -0.14 0.05 -0.04 0.88 0.85 2b9p01 SER 80 H -0.17 0.11 0.11 -0.55 8.46 7.97 2b9p01 SER 80 HA 0.27 0.03 0.30 -0.75 4.49 4.34 2b9p01 SER 80 HB2 0.19 0.01 0.10 -0.04 3.95 4.20 2b9p01 SER 80 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 2b9p01 ILE 81 H -0.01 -0.06 -0.53 -0.55 8.25 7.10 2b9p01 ILE 81 HA -0.03 -0.02 0.24 -0.75 4.18 3.62 2b9p01 ILE 81 HB -0.04 0.10 0.20 -0.04 1.89 2.10 2b9p01 ILE 81 HG12 -0.04 -0.08 -0.51 -0.04 1.49 0.81 2b9p01 ILE 81 HG13 0.02 -0.13 -0.29 -0.04 1.21 0.76 2b9p01 ILE 81 HG23 -0.13 -0.04 -0.01 -0.04 0.93 0.71 2b9p01 ILE 81 HD13 0.11 -0.84 -0.53 -0.04 0.88 -0.42 2b9p01 GLU 82 H -0.05 0.18 0.08 -0.55 8.60 8.26 2b9p01 GLU 82 HA -0.03 0.05 0.34 -0.75 4.29 3.89 2b9p01 GLU 82 HB2 -0.05 0.04 0.02 -0.04 2.09 2.06 2b9p01 GLU 82 HB3 -0.04 0.03 0.08 -0.04 1.99 2.02 2b9p01 GLU 82 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 2b9p01 GLU 82 HG3 -0.05 -0.06 0.10 -0.04 2.34 2.29 2b9p01 ALA 83 H -0.06 0.02 -0.69 -0.55 8.40 7.12 2b9p01 ALA 83 HA -0.04 0.10 0.54 -0.75 4.34 4.19 2b9p01 ALA 83 HB3 -0.08 0.02 0.09 -0.04 1.41 1.39 2b9p01 ALA 84 H -0.01 0.22 -0.69 -0.55 8.40 7.37 2b9p01 ALA 84 HA 0.02 0.16 0.60 -0.75 4.34 4.36 2b9p01 ALA 84 HB3 0.04 0.01 -0.09 -0.04 1.41 1.32 2b9p01 GLN 85 H -0.01 0.15 0.02 -0.55 8.47 8.08 2b9p01 GLN 85 HA -0.00 0.13 0.56 -0.75 4.36 4.29 2b9p01 GLN 85 HB2 -0.01 0.08 0.08 -0.04 2.15 2.26 2b9p01 GLN 85 HB3 -0.01 -0.13 0.20 -0.04 2.02 2.04 2b9p01 GLN 85 HG2 -0.01 -0.03 -0.00 -0.04 2.40 2.31 2b9p01 GLN 85 HG3 -0.02 0.21 0.15 -0.04 2.39 2.70 2b9p01 GLN 85 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.92 2b9p01 GLN 85 HE22 -0.03 -0.05 0.14 -0.04 7.69 7.72 2b9p01 THR 86 H -0.00 0.12 0.10 -0.55 8.28 7.94 2b9p01 THR 86 HA 0.00 0.11 0.54 -0.75 4.39 4.28 2b9p01 THR 86 HB -0.00 0.02 0.04 -0.04 4.32 4.34 2b9p01 THR 86 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 2b9p01 GLU 87 H 0.00 0.25 0.10 -0.55 8.60 8.41 2b9p01 GLU 87 HA 0.00 0.08 0.10 -0.75 4.29 3.73 2b9p01 GLU 87 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2b9p01 GLU 87 HB3 0.00 0.00 0.03 -0.04 1.99 1.99 2b9p01 GLU 87 HG2 0.00 0.10 -0.08 -0.04 2.34 2.33 2b9p01 GLU 87 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.25