============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 6.375 -13.230 -13.080 -99.200 -91.000 TRP 18 1.040 -5.195 7.234 -0.028 -99.200 -91.000 TRP6 18 1.020 -7.329 6.573 -0.899 -99.200 -91.000 HIS 24 0.900 5.449 11.084 7.495 -99.200 -91.000 TYR 28 0.840 -2.025 -0.126 3.213 -99.200 -91.000 PHE 35 1.000 -3.746 -7.364 2.940 -99.200 -91.000 TYR 46 0.840 0.587 -12.530 2.598 -99.200 -91.000 HIS 47 0.900 6.128 -8.019 2.322 -99.200 -91.000 HIS 49 0.900 4.506 -0.843 4.105 -99.200 -91.000 TRP 52 1.040 5.867 9.765 -2.153 -99.200 -91.000 TRP6 52 1.020 6.028 11.818 -3.379 -99.200 -91.000 TYR 55 0.840 11.395 19.078 3.822 -99.200 -91.000 PHE 61 1.000 7.787 -7.134 -2.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0xA8 GLY 1 HA2 0.16 -0.15 0.22 -0.51 4.01 3.73 2p0xA8 GLY 1 HA3 0.06 -0.01 0.16 -0.51 4.01 3.71 2p0xA8 SER 2 H 0.20 -0.05 0.12 -0.55 8.46 8.18 2p0xA8 SER 2 HA -0.18 0.07 0.40 -0.75 4.49 4.02 2p0xA8 SER 2 HB2 -0.19 0.20 0.15 -0.04 3.95 4.07 2p0xA8 SER 2 HB3 -0.44 -0.01 -0.19 -0.04 3.93 3.25 2p0xA8 PHE 3 H 0.12 -0.02 0.14 -0.55 8.34 8.03 2p0xA8 PHE 3 HA 0.02 0.28 0.70 -0.75 4.62 4.87 2p0xA8 PHE 3 HB2 0.01 -0.02 0.08 -0.04 3.15 3.18 2p0xA8 PHE 3 HB3 0.01 0.03 0.17 -0.04 3.06 3.23 2p0xA8 PHE 3 HD2 0.02 -0.10 -0.03 -0.04 7.28 7.13 2p0xA8 PHE 3 HE2 0.03 0.04 -0.06 -0.04 7.38 7.34 2p0xA8 PHE 3 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 2p0xA8 ARG 4 H 0.03 0.05 0.03 -0.55 8.46 8.01 2p0xA8 ARG 4 HA 0.05 0.17 0.93 -0.75 4.34 4.73 2p0xA8 ARG 4 HB2 0.03 0.05 0.03 -0.04 1.90 1.97 2p0xA8 ARG 4 HB3 0.03 0.02 0.05 -0.04 1.80 1.86 2p0xA8 ARG 4 HG2 0.10 -0.31 -0.12 -0.04 1.67 1.30 2p0xA8 ARG 4 HG3 0.06 0.10 -0.03 -0.04 1.67 1.75 2p0xA8 ARG 4 HD2 0.06 0.02 -0.03 -0.04 3.22 3.22 2p0xA8 ARG 4 HD3 0.12 0.03 -0.32 -0.04 3.22 3.02 2p0xA8 VAL 5 H 0.00 0.02 0.08 -0.55 8.24 7.79 2p0xA8 VAL 5 HA 0.00 0.07 0.85 -0.75 4.13 4.30 2p0xA8 VAL 5 HB 0.01 0.12 -0.04 -0.04 2.12 2.17 2p0xA8 VAL 5 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2p0xA8 VAL 5 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 2p0xA8 LYS 6 H 0.00 0.07 0.10 -0.55 8.42 8.04 2p0xA8 LYS 6 HA 0.05 0.15 0.64 -0.75 4.32 4.41 2p0xA8 LYS 6 HB2 0.01 -0.00 -0.04 -0.04 1.87 1.80 2p0xA8 LYS 6 HB3 0.03 0.06 -0.08 -0.04 1.79 1.76 2p0xA8 LYS 6 HG2 -0.04 -0.15 -0.38 -0.04 1.46 0.85 2p0xA8 LYS 6 HG3 -0.08 0.10 -0.48 -0.04 1.46 0.96 2p0xA8 LYS 6 HD2 -0.49 -0.12 -0.32 -0.04 1.69 0.71 2p0xA8 LYS 6 HD3 -0.20 0.05 -0.17 -0.04 1.68 1.31 2p0xA8 LYS 6 HE2 -0.24 -0.06 -0.08 -0.04 2.99 2.57 2p0xA8 LYS 6 HE3 -0.13 0.01 -0.15 -0.04 2.99 2.69 2p0xA8 PRO 7 HA 0.09 0.05 0.39 -0.51 4.44 4.46 2p0xA8 PRO 7 HB2 0.03 0.11 -0.03 -0.04 2.28 2.34 2p0xA8 PRO 7 HB3 0.04 -0.00 0.07 -0.04 2.02 2.08 2p0xA8 PRO 7 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2p0xA8 PRO 7 HG3 0.03 0.03 0.05 -0.04 2.03 2.09 2p0xA8 PRO 7 HD2 0.02 0.02 0.08 -0.04 3.68 3.77 2p0xA8 PRO 7 HD3 0.02 0.05 0.22 -0.04 3.65 3.89 2p0xA8 CYS 8 H 0.08 0.01 0.07 -0.55 8.50 8.11 2p0xA8 CYS 8 HA 0.08 0.01 0.50 -0.75 4.58 4.42 2p0xA8 CYS 8 HB2 0.09 -0.15 0.22 -0.04 2.97 3.08 2p0xA8 CYS 8 HB3 0.05 0.17 0.14 -0.04 2.97 3.29 2p0xA8 VAL 9 H 0.04 -0.25 0.34 -0.55 8.24 7.82 2p0xA8 VAL 9 HA 0.01 0.17 0.70 -0.75 4.13 4.26 2p0xA8 VAL 9 HB 0.01 0.26 -0.14 -0.04 2.12 2.21 2p0xA8 VAL 9 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 2p0xA8 VAL 9 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 2p0xA8 VAL 10 H 0.03 -0.18 0.28 -0.55 8.24 7.83 2p0xA8 VAL 10 HA 0.01 0.29 0.60 -0.75 4.13 4.28 2p0xA8 VAL 10 HB 0.02 -0.10 0.06 -0.04 2.12 2.07 2p0xA8 VAL 10 HG13 0.00 0.04 0.09 -0.04 0.97 1.07 2p0xA8 VAL 10 HG23 0.03 -0.00 0.11 -0.04 0.95 1.04 2p0xA8 CYS 11 H 0.03 -0.22 -0.29 -0.55 8.50 7.46 2p0xA8 CYS 11 HA 0.02 0.36 0.83 -0.75 4.58 5.04 2p0xA8 CYS 11 HB2 0.04 -0.17 0.06 -0.04 2.97 2.86 2p0xA8 CYS 11 HB3 0.03 0.15 0.08 -0.04 2.97 3.18 2p0xA8 LYS 12 H 0.02 -0.15 -0.09 -0.55 8.42 7.65 2p0xA8 LYS 12 HA 0.01 0.11 0.20 -0.75 4.32 3.89 2p0xA8 LYS 12 HB2 0.00 0.09 0.02 -0.04 1.87 1.95 2p0xA8 LYS 12 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 2p0xA8 LYS 12 HG2 0.01 -0.16 -0.34 -0.04 1.46 0.93 2p0xA8 LYS 12 HG3 0.01 0.09 -0.98 -0.04 1.46 0.54 2p0xA8 LYS 12 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2p0xA8 LYS 12 HD3 0.00 0.18 -0.02 -0.04 1.68 1.80 2p0xA8 LYS 12 HE2 0.00 0.01 -0.15 -0.04 2.99 2.81 2p0xA8 LYS 12 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.85 2p0xA8 VAL 13 H 0.02 -0.39 -1.60 -0.55 8.24 5.72 2p0xA8 VAL 13 HA 0.00 0.24 0.80 -0.75 4.13 4.42 2p0xA8 VAL 13 HB 0.01 0.13 0.03 -0.04 2.12 2.25 2p0xA8 VAL 13 HG13 0.02 -0.04 -0.02 -0.04 0.97 0.89 2p0xA8 VAL 13 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 2p0xA8 ALA 14 H 0.02 -0.15 -0.11 -0.55 8.40 7.62 2p0xA8 ALA 14 HA 0.03 0.37 0.90 -0.75 4.34 4.88 2p0xA8 ALA 14 HB3 0.07 -0.04 0.04 -0.04 1.41 1.44 2p0xA8 PRO 15 HA -0.06 0.12 0.29 -0.51 4.44 4.27 2p0xA8 PRO 15 HB2 -0.28 0.08 0.12 -0.04 2.28 2.15 2p0xA8 PRO 15 HB3 -0.18 0.05 0.05 -0.04 2.02 1.91 2p0xA8 PRO 15 HG2 -0.20 0.02 -0.12 -0.04 2.03 1.69 2p0xA8 PRO 15 HG3 -0.23 0.08 0.01 -0.04 2.03 1.85 2p0xA8 PRO 15 HD2 0.04 0.01 0.12 -0.04 3.68 3.81 2p0xA8 PRO 15 HD3 -0.04 0.26 0.13 -0.04 3.65 3.96 2p0xA8 ARG 16 H 0.06 0.12 -1.33 -0.55 8.46 6.76 2p0xA8 ARG 16 HA 0.13 -0.21 0.29 -0.75 4.34 3.79 2p0xA8 ARG 16 HB2 0.06 0.21 0.19 -0.04 1.90 2.32 2p0xA8 ARG 16 HB3 0.12 0.31 0.04 -0.04 1.80 2.23 2p0xA8 ARG 16 HG2 0.06 -0.28 0.01 -0.04 1.67 1.43 2p0xA8 ARG 16 HG3 0.04 0.04 -0.16 -0.04 1.67 1.55 2p0xA8 ARG 16 HD2 -0.03 0.08 -0.30 -0.04 3.22 2.94 2p0xA8 ARG 16 HD3 0.01 -0.01 -0.11 -0.04 3.22 3.07 2p0xA8 ASP 17 H 0.21 -0.14 0.00 -0.55 8.40 7.92 2p0xA8 ASP 17 HA 0.45 -0.00 0.33 -0.75 4.63 4.65 2p0xA8 ASP 17 HB2 0.22 0.11 0.08 -0.04 2.71 3.08 2p0xA8 ASP 17 HB3 0.24 0.14 -0.02 -0.04 2.70 3.02 2p0xA8 TRP 18 H 0.48 0.11 0.25 -0.55 7.97 8.26 2p0xA8 TRP 18 HA -0.09 0.21 1.06 -0.75 4.62 5.05 2p0xA8 TRP 18 HB2 -0.06 0.07 0.12 -0.04 3.23 3.32 2p0xA8 TRP 18 HB3 -0.02 0.17 -0.05 -0.04 3.23 3.29 2p0xA8 TRP 18 HD1 -0.02 0.02 -0.17 -0.04 7.22 7.01 2p0xA8 TRP 18 HE1 -0.01 -0.01 -0.11 -0.04 10.20 10.03 2p0xA8 TRP 18 HE3 0.03 -0.12 0.01 -0.04 7.59 7.46 2p0xA8 TRP 18 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.38 2p0xA8 TRP 18 HZ3 0.02 -0.07 -0.02 -0.04 7.13 7.01 2p0xA8 TRP 18 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 2p0xA8 ARG 19 H -0.01 1.05 0.49 -0.55 8.46 9.44 2p0xA8 ARG 19 HA -0.43 0.15 0.86 -0.75 4.34 4.16 2p0xA8 ARG 19 HB2 0.01 0.02 -0.20 -0.04 1.90 1.68 2p0xA8 ARG 19 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.65 2p0xA8 ARG 19 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.49 2p0xA8 ARG 19 HG3 -0.12 -0.20 0.17 -0.04 1.67 1.48 2p0xA8 ARG 19 HD2 -0.05 0.01 0.00 -0.04 3.22 3.14 2p0xA8 ARG 19 HD3 -0.12 0.02 0.04 -0.04 3.22 3.12 2p0xA8 VAL 20 H -0.11 0.19 0.15 -0.55 8.24 7.92 2p0xA8 VAL 20 HA 0.06 0.19 1.06 -0.75 4.13 4.69 2p0xA8 VAL 20 HB 0.00 -0.00 0.09 -0.04 2.12 2.17 2p0xA8 VAL 20 HG13 0.08 0.03 -0.10 -0.04 0.97 0.93 2p0xA8 VAL 20 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.85 2p0xA8 LYS 21 H 0.04 0.66 0.25 -0.55 8.42 8.82 2p0xA8 LYS 21 HA -0.02 0.13 0.91 -0.75 4.32 4.58 2p0xA8 LYS 21 HB2 0.02 -0.01 -0.09 -0.04 1.87 1.75 2p0xA8 LYS 21 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 2p0xA8 LYS 21 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.34 2p0xA8 LYS 21 HG3 -0.05 -0.00 -0.13 -0.04 1.46 1.23 2p0xA8 LYS 21 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2p0xA8 LYS 21 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2p0xA8 LYS 21 HE2 0.05 -0.02 -0.08 -0.04 2.99 2.90 2p0xA8 LYS 21 HE3 0.04 0.00 -0.05 -0.04 2.99 2.95 2p0xA8 ASN 22 H -0.05 0.19 0.11 -0.55 8.53 8.24 2p0xA8 ASN 22 HA -0.07 0.06 0.38 -0.75 4.76 4.38 2p0xA8 ASN 22 HB2 -0.19 -0.03 -0.22 -0.04 2.88 2.40 2p0xA8 ASN 22 HB3 -0.25 -0.06 0.19 -0.04 2.79 2.64 2p0xA8 ASN 22 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.90 2p0xA8 ASN 22 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 2p0xA8 ARG 23 H -0.46 0.05 0.41 -0.55 8.46 7.90 2p0xA8 ARG 23 HA -0.01 0.21 0.90 -0.75 4.34 4.68 2p0xA8 ARG 23 HB2 -0.06 -0.05 0.09 -0.04 1.90 1.84 2p0xA8 ARG 23 HB3 0.06 -0.01 0.19 -0.04 1.80 2.00 2p0xA8 ARG 23 HG2 0.00 0.04 -0.03 -0.04 1.67 1.65 2p0xA8 ARG 23 HG3 -0.06 -0.06 -0.56 -0.04 1.67 0.94 2p0xA8 ARG 23 HD2 -0.07 -0.04 -0.01 -0.04 3.22 3.06 2p0xA8 ARG 23 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 2p0xA8 HIS 24 H -0.27 0.75 0.40 -0.55 8.41 8.75 2p0xA8 HIS 24 HA 0.09 0.29 1.14 -0.75 4.63 5.39 2p0xA8 HIS 24 HB2 0.04 -0.07 -0.02 -0.04 3.26 3.17 2p0xA8 HIS 24 HB3 0.06 0.08 -0.06 -0.04 3.20 3.24 2p0xA8 HIS 24 HD2 0.02 0.01 -0.07 -0.04 6.97 6.89 2p0xA8 HIS 24 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 2p0xA8 LEU 25 H 0.26 0.61 0.43 -0.55 8.37 9.12 2p0xA8 LEU 25 HA 0.15 0.18 1.12 -0.75 4.35 5.04 2p0xA8 LEU 25 HB2 0.19 -0.04 0.21 -0.04 1.64 1.96 2p0xA8 LEU 25 HB3 0.15 0.04 0.00 -0.04 1.64 1.79 2p0xA8 LEU 25 HG 0.18 0.03 -0.02 -0.04 1.64 1.80 2p0xA8 LEU 25 HD13 0.15 -0.03 -0.21 -0.04 0.93 0.80 2p0xA8 LEU 25 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.88 2p0xA8 ARG 26 H 0.08 0.94 0.46 -0.55 8.46 9.39 2p0xA8 ARG 26 HA -0.01 0.29 1.22 -0.75 4.34 5.09 2p0xA8 ARG 26 HB2 -0.00 -0.06 -0.05 -0.04 1.90 1.75 2p0xA8 ARG 26 HB3 -0.13 -0.09 0.09 -0.04 1.80 1.62 2p0xA8 ARG 26 HG2 -0.33 -0.01 -0.14 -0.04 1.67 1.15 2p0xA8 ARG 26 HG3 -0.15 0.11 0.02 -0.04 1.67 1.61 2p0xA8 ARG 26 HD2 0.08 -0.01 -0.13 -0.04 3.22 3.12 2p0xA8 ARG 26 HD3 0.02 -0.04 -0.12 -0.04 3.22 3.04 2p0xA8 ILE 27 H -0.08 0.97 0.51 -0.55 8.25 9.11 2p0xA8 ILE 27 HA 0.02 0.27 1.12 -0.75 4.18 4.84 2p0xA8 ILE 27 HB -0.01 0.01 0.12 -0.04 1.89 1.98 2p0xA8 ILE 27 HG12 0.06 0.25 0.10 -0.04 1.49 1.85 2p0xA8 ILE 27 HG13 0.08 -0.03 -0.02 -0.04 1.21 1.19 2p0xA8 ILE 27 HG23 0.04 -0.07 -0.23 -0.04 0.93 0.63 2p0xA8 ILE 27 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.68 2p0xA8 TYR 28 H 0.14 0.63 0.15 -0.55 8.29 8.66 2p0xA8 TYR 28 HA 0.10 0.15 1.08 -0.75 4.56 5.14 2p0xA8 TYR 28 HB2 0.06 0.00 0.04 -0.04 3.06 3.12 2p0xA8 TYR 28 HB3 0.00 0.07 0.05 -0.04 2.98 3.06 2p0xA8 TYR 28 HD2 -0.01 -0.04 -0.24 -0.04 7.15 6.82 2p0xA8 TYR 28 HE2 -0.08 -0.02 -0.18 -0.04 6.85 6.53 2p0xA8 ASN 29 H 0.24 0.74 0.31 -0.55 8.53 9.27 2p0xA8 ASN 29 HA 0.15 -0.09 0.24 -0.75 4.76 4.31 2p0xA8 ASN 29 HB2 0.21 0.15 0.01 -0.04 2.88 3.20 2p0xA8 ASN 29 HB3 0.21 0.10 -0.05 -0.04 2.79 3.00 2p0xA8 ASN 29 HD21 0.17 0.07 0.07 -0.04 7.03 7.30 2p0xA8 ASN 29 HD22 0.20 -0.01 -0.25 -0.04 7.74 7.64 2p0xA8 MET 30 H 0.23 0.06 -1.22 -0.55 8.47 7.00 2p0xA8 MET 30 HA 0.14 -0.10 0.66 -0.75 4.52 4.46 2p0xA8 MET 30 HB2 0.29 0.10 -0.17 -0.04 2.15 2.32 2p0xA8 MET 30 HB3 0.19 -0.14 -0.30 -0.04 2.03 1.74 2p0xA8 MET 30 HG2 0.14 -0.03 -0.15 -0.04 2.63 2.55 2p0xA8 MET 30 HG3 0.13 0.00 0.08 -0.04 2.56 2.73 2p0xA8 MET 30 HE3 0.23 -0.01 -0.28 -0.04 2.10 2.01 2p0xA8 CYS 31 H 0.12 0.01 0.17 -0.55 8.50 8.26 2p0xA8 CYS 31 HA 0.13 0.09 0.52 -0.75 4.58 4.57 2p0xA8 CYS 31 HB2 0.09 -0.15 0.11 -0.04 2.97 2.98 2p0xA8 CYS 31 HB3 0.10 0.07 0.22 -0.04 2.97 3.33 2p0xA8 LYS 32 H 0.06 0.16 0.20 -0.55 8.42 8.29 2p0xA8 LYS 32 HA 0.05 0.19 0.40 -0.75 4.32 4.20 2p0xA8 LYS 32 HB2 0.01 -0.02 0.20 -0.04 1.87 2.03 2p0xA8 LYS 32 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 2p0xA8 LYS 32 HG2 -0.08 0.04 0.08 -0.04 1.46 1.45 2p0xA8 LYS 32 HG3 -0.03 0.05 0.05 -0.04 1.46 1.48 2p0xA8 LYS 32 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 2p0xA8 LYS 32 HD3 0.12 -0.00 0.10 -0.04 1.68 1.86 2p0xA8 LYS 32 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2p0xA8 LYS 32 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2p0xA8 THR 33 H 0.07 0.01 -0.16 -0.55 8.28 7.65 2p0xA8 THR 33 HA 0.04 0.19 0.45 -0.75 4.39 4.31 2p0xA8 THR 33 HB 0.04 -0.16 0.12 -0.04 4.32 4.28 2p0xA8 THR 33 HG23 0.02 0.05 -0.01 -0.04 1.22 1.23 2p0xA8 CYS 34 H 0.07 0.03 -0.04 -0.55 8.50 8.00 2p0xA8 CYS 34 HA 0.02 0.10 0.37 -0.75 4.58 4.32 2p0xA8 CYS 34 HB2 0.06 0.09 0.09 -0.04 2.97 3.17 2p0xA8 CYS 34 HB3 0.05 0.01 0.12 -0.04 2.97 3.10 2p0xA8 PHE 35 H 0.19 0.38 -0.77 -0.55 8.34 7.58 2p0xA8 PHE 35 HA 0.03 0.03 0.30 -0.75 4.62 4.23 2p0xA8 PHE 35 HB2 -0.02 0.12 -0.14 -0.04 3.15 3.07 2p0xA8 PHE 35 HB3 -0.04 0.05 0.12 -0.04 3.06 3.15 2p0xA8 PHE 35 HD2 -0.01 0.01 0.01 -0.04 7.28 7.24 2p0xA8 PHE 35 HE2 0.03 0.05 0.00 -0.04 7.38 7.42 2p0xA8 PHE 35 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2p0xA8 ASN 36 H -0.00 0.44 -0.11 -0.55 8.53 8.31 2p0xA8 ASN 36 HA -0.56 0.09 0.47 -0.75 4.76 4.01 2p0xA8 ASN 36 HB2 -0.07 0.10 0.22 -0.04 2.88 3.10 2p0xA8 ASN 36 HB3 -0.14 -0.02 0.05 -0.04 2.79 2.63 2p0xA8 ASN 36 HD21 0.16 0.40 0.33 -0.04 7.03 7.88 2p0xA8 ASN 36 HD22 0.22 -0.12 0.10 -0.04 7.74 7.90 2p0xA8 ASN 37 H -0.08 0.44 -0.12 -0.55 8.53 8.22 2p0xA8 ASN 37 HA -0.09 0.09 0.48 -0.75 4.76 4.48 2p0xA8 ASN 37 HB2 -0.03 0.06 0.06 -0.04 2.88 2.93 2p0xA8 ASN 37 HB3 -0.02 -0.00 0.05 -0.04 2.79 2.77 2p0xA8 ASN 37 HD21 -0.03 -0.19 0.12 -0.04 7.03 6.89 2p0xA8 ASN 37 HD22 -0.03 0.07 0.05 -0.04 7.74 7.80 2p0xA8 SER 38 H -0.07 1.00 -0.14 -0.55 8.46 8.70 2p0xA8 SER 38 HA 0.01 -0.16 0.45 -0.75 4.49 4.04 2p0xA8 SER 38 HB2 0.11 -0.10 0.08 -0.04 3.95 4.00 2p0xA8 SER 38 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 2p0xA8 ILE 39 H -0.28 0.34 -0.68 -0.55 8.25 7.08 2p0xA8 ILE 39 HA -0.34 0.04 0.34 -0.75 4.18 3.46 2p0xA8 ILE 39 HB -0.39 0.10 0.08 -0.04 1.89 1.63 2p0xA8 ILE 39 HG12 -1.18 -0.01 0.03 -0.04 1.49 0.29 2p0xA8 ILE 39 HG13 -0.64 0.13 0.26 -0.04 1.21 0.92 2p0xA8 ILE 39 HG23 -0.94 -0.01 0.01 -0.04 0.93 -0.04 2p0xA8 ILE 39 HD13 -0.68 -0.04 0.04 -0.04 0.88 0.17 2p0xA8 LYS 40 H -0.14 0.20 -0.43 -0.55 8.42 7.51 2p0xA8 LYS 40 HA -0.07 0.08 0.54 -0.75 4.32 4.12 2p0xA8 LYS 40 HB2 -0.08 -0.01 0.30 -0.04 1.87 2.04 2p0xA8 LYS 40 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.77 2p0xA8 LYS 40 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.35 2p0xA8 LYS 40 HG3 -0.04 0.01 0.03 -0.04 1.46 1.41 2p0xA8 LYS 40 HD2 -0.08 0.04 -0.05 -0.04 1.69 1.56 2p0xA8 LYS 40 HD3 -0.12 -0.01 -0.09 -0.04 1.68 1.42 2p0xA8 LYS 40 HE2 -0.09 -0.00 -0.03 -0.04 2.99 2.83 2p0xA8 LYS 40 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.82 2p0xA8 SER 41 H -0.03 0.60 0.20 -0.55 8.46 8.68 2p0xA8 SER 41 HA -0.00 0.07 0.43 -0.75 4.49 4.23 2p0xA8 SER 41 HB2 -0.00 -0.11 0.05 -0.04 3.95 3.85 2p0xA8 SER 41 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.90 2p0xA8 GLY 42 H 0.02 -0.07 0.11 -0.55 8.43 7.94 2p0xA8 GLY 42 HA2 0.05 -0.00 0.47 -0.51 4.01 4.01 2p0xA8 GLY 42 HA3 0.09 -0.08 0.39 -0.51 4.01 3.90 2p0xA8 ASP 43 H 0.08 0.53 -0.25 -0.55 8.40 8.22 2p0xA8 ASP 43 HA 0.14 0.25 0.36 -0.75 4.63 4.62 2p0xA8 ASP 43 HB2 0.03 0.28 -0.15 -0.04 2.71 2.83 2p0xA8 ASP 43 HB3 0.05 -0.01 -0.07 -0.04 2.70 2.63 2p0xA8 ASP 44 H 0.05 0.82 0.70 -0.55 8.40 9.42 2p0xA8 ASP 44 HA -0.01 -0.01 0.40 -0.75 4.63 4.25 2p0xA8 ASP 44 HB2 0.04 0.11 0.24 -0.04 2.71 3.06 2p0xA8 ASP 44 HB3 -0.01 -0.26 0.14 -0.04 2.70 2.53 2p0xA8 THR 45 H -0.16 -0.19 -0.16 -0.55 8.28 7.22 2p0xA8 THR 45 HA -0.77 0.26 0.69 -0.75 4.39 3.81 2p0xA8 THR 45 HB -1.24 -0.03 0.10 -0.04 4.32 3.12 2p0xA8 THR 45 HG23 -0.38 0.04 -0.18 -0.04 1.22 0.66 2p0xA8 TYR 46 H -0.10 -0.15 -0.18 -0.55 8.29 7.32 2p0xA8 TYR 46 HA 0.03 -0.01 0.16 -0.75 4.56 3.98 2p0xA8 TYR 46 HB2 -0.12 0.03 -0.01 -0.04 3.06 2.93 2p0xA8 TYR 46 HB3 -0.08 0.06 -0.65 -0.04 2.98 2.27 2p0xA8 TYR 46 HD2 -0.04 -0.02 -0.23 -0.04 7.15 6.82 2p0xA8 TYR 46 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 2p0xA8 HIS 47 H -0.07 -0.12 -1.09 -0.55 8.41 6.59 2p0xA8 HIS 47 HA 0.08 0.12 0.91 -0.75 4.63 5.00 2p0xA8 HIS 47 HB2 -0.09 -0.10 0.07 -0.04 3.26 3.10 2p0xA8 HIS 47 HB3 -0.29 0.31 0.01 -0.04 3.20 3.19 2p0xA8 HIS 47 HD2 -0.11 -0.02 -0.05 -0.04 6.97 6.75 2p0xA8 HIS 47 HE1 -0.67 -0.04 -0.05 -0.04 7.75 6.94 2p0xA8 GLY 48 H -0.07 0.09 0.05 -0.55 8.43 7.96 2p0xA8 GLY 48 HA2 -0.10 0.14 0.50 -0.51 4.01 4.04 2p0xA8 GLY 48 HA3 0.09 0.20 0.73 -0.51 4.01 4.51 2p0xA8 HIS 49 H 0.68 0.34 0.26 -0.55 8.41 9.15 2p0xA8 HIS 49 HA 0.05 0.03 0.83 -0.75 4.63 4.79 2p0xA8 HIS 49 HB2 -0.15 0.19 0.16 -0.04 3.26 3.42 2p0xA8 HIS 49 HB3 0.10 -0.02 0.04 -0.04 3.20 3.27 2p0xA8 HIS 49 HD2 0.02 0.02 -0.09 -0.04 6.97 6.87 2p0xA8 HIS 49 HE1 -0.01 0.02 0.01 -0.04 7.75 7.72 2p0xA8 VAL 50 H 0.01 0.43 0.17 -0.55 8.24 8.29 2p0xA8 VAL 50 HA -0.03 0.10 0.98 -0.75 4.13 4.43 2p0xA8 VAL 50 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 2p0xA8 VAL 50 HG13 0.10 0.03 -0.17 -0.04 0.97 0.90 2p0xA8 VAL 50 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 2p0xA8 ASP 51 H 0.00 0.49 0.18 -0.55 8.40 8.53 2p0xA8 ASP 51 HA 0.07 0.46 1.23 -0.75 4.63 5.65 2p0xA8 ASP 51 HB2 -0.05 -0.08 0.04 -0.04 2.71 2.58 2p0xA8 ASP 51 HB3 0.03 0.03 -0.05 -0.04 2.70 2.66 2p0xA8 TRP 52 H 0.27 0.75 0.43 -0.55 7.97 8.87 2p0xA8 TRP 52 HA -0.04 0.09 1.17 -0.75 4.62 5.08 2p0xA8 TRP 52 HB2 0.00 0.03 0.19 -0.04 3.23 3.41 2p0xA8 TRP 52 HB3 0.00 0.05 0.05 -0.04 3.23 3.29 2p0xA8 TRP 52 HD1 -0.03 -0.01 -0.23 -0.04 7.22 6.90 2p0xA8 TRP 52 HE1 -0.03 -0.03 -0.04 -0.04 10.20 10.07 2p0xA8 TRP 52 HE3 -0.02 0.02 -0.05 -0.04 7.59 7.50 2p0xA8 TRP 52 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.32 2p0xA8 TRP 52 HZ3 -0.03 0.01 -0.04 -0.04 7.13 7.03 2p0xA8 TRP 52 HH2 -0.03 -0.00 -0.03 -0.04 7.19 7.09 2p0xA8 LEU 53 H -0.27 0.84 0.54 -0.55 8.37 8.93 2p0xA8 LEU 53 HA 0.05 0.21 0.98 -0.75 4.35 4.84 2p0xA8 LEU 53 HB2 -0.22 -0.09 0.26 -0.04 1.64 1.55 2p0xA8 LEU 53 HB3 -0.20 -0.01 0.12 -0.04 1.64 1.50 2p0xA8 LEU 53 HG -1.10 0.03 -0.17 -0.04 1.64 0.36 2p0xA8 LEU 53 HD13 -0.23 -0.04 -0.34 -0.04 0.93 0.28 2p0xA8 LEU 53 HD23 -0.56 0.00 -0.07 -0.04 0.89 0.22 2p0xA8 MET 54 H 0.16 0.21 0.14 -0.55 8.47 8.43 2p0xA8 MET 54 HA 0.00 0.14 0.47 -0.75 4.52 4.38 2p0xA8 MET 54 HB2 -0.00 0.02 0.22 -0.04 2.15 2.35 2p0xA8 MET 54 HB3 0.10 0.13 0.20 -0.04 2.03 2.41 2p0xA8 MET 54 HG2 0.17 -0.08 0.03 -0.04 2.63 2.71 2p0xA8 MET 54 HG3 0.18 0.02 -0.14 -0.04 2.56 2.57 2p0xA8 MET 54 HE3 0.09 0.00 0.05 -0.04 2.10 2.20 2p0xA8 TYR 55 H -0.06 -0.12 -1.34 -0.55 8.29 6.22 2p0xA8 TYR 55 HA -0.10 0.13 0.46 -0.75 4.56 4.30 2p0xA8 TYR 55 HB2 -0.05 -0.10 -0.39 -0.04 3.06 2.47 2p0xA8 TYR 55 HB3 -0.08 -0.01 -0.12 -0.04 2.98 2.72 2p0xA8 TYR 55 HD2 -0.04 -0.06 0.02 -0.04 7.15 7.04 2p0xA8 TYR 55 HE2 -0.02 -0.03 0.04 -0.04 6.85 6.80 2p0xA8 THR 56 H -0.13 -0.12 0.07 -0.55 8.28 7.55 2p0xA8 THR 56 HA -0.20 0.24 0.88 -0.75 4.39 4.56 2p0xA8 THR 56 HB -0.14 0.05 0.09 -0.04 4.32 4.29 2p0xA8 THR 56 HG23 -0.06 -0.00 -0.27 -0.04 1.22 0.85 2p0xA8 ASP 57 H -0.27 0.22 0.20 -0.55 8.40 8.00 2p0xA8 ASP 57 HA -0.59 0.12 1.16 -0.75 4.63 4.56 2p0xA8 ASP 57 HB2 -0.23 0.04 0.01 -0.04 2.71 2.49 2p0xA8 ASP 57 HB3 -0.97 0.03 0.02 -0.04 2.70 1.74 2p0xA8 ALA 58 H -0.08 0.94 0.51 -0.55 8.40 9.22 2p0xA8 ALA 58 HA -0.07 0.16 1.02 -0.75 4.34 4.70 2p0xA8 ALA 58 HB3 -0.09 -0.02 0.04 -0.04 1.41 1.31 2p0xA8 LYS 59 H -0.03 0.28 0.22 -0.55 8.42 8.33 2p0xA8 LYS 59 HA 0.01 0.14 0.90 -0.75 4.32 4.61 2p0xA8 LYS 59 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 2p0xA8 LYS 59 HB3 0.02 -0.16 -0.05 -0.04 1.79 1.56 2p0xA8 LYS 59 HG2 0.06 -0.02 -0.07 -0.04 1.46 1.39 2p0xA8 LYS 59 HG3 0.08 0.22 -0.44 -0.04 1.46 1.28 2p0xA8 LYS 59 HD2 0.04 -0.07 -0.09 -0.04 1.69 1.52 2p0xA8 LYS 59 HD3 0.10 0.04 -0.13 -0.04 1.68 1.65 2p0xA8 LYS 59 HE2 0.01 -0.05 -0.40 -0.04 2.99 2.52 2p0xA8 LYS 59 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2p0xA8 GLU 60 H 0.03 0.40 0.03 -0.55 8.60 8.51 2p0xA8 GLU 60 HA 0.07 0.15 0.87 -0.75 4.29 4.63 2p0xA8 GLU 60 HB2 0.01 0.05 -0.03 -0.04 2.09 2.08 2p0xA8 GLU 60 HB3 -0.01 0.11 0.20 -0.04 1.99 2.26 2p0xA8 GLU 60 HG2 0.15 -0.11 0.14 -0.04 2.34 2.48 2p0xA8 GLU 60 HG3 0.09 0.04 -0.07 -0.04 2.34 2.36 2p0xA8 PHE 61 H 0.10 0.07 -0.01 -0.55 8.34 7.94 2p0xA8 PHE 61 HA 0.03 0.02 0.32 -0.75 4.62 4.23 2p0xA8 PHE 61 HB2 -0.08 -0.02 -0.27 -0.04 3.15 2.74 2p0xA8 PHE 61 HB3 -0.03 0.04 0.62 -0.04 3.06 3.65 2p0xA8 PHE 61 HD2 0.08 -0.03 0.04 -0.04 7.28 7.33 2p0xA8 PHE 61 HE2 0.09 0.01 -0.02 -0.04 7.38 7.42 2p0xA8 PHE 61 HZ 0.08 0.01 -0.02 -0.04 7.32 7.35 2p0xA8 SER 62 H -0.04 -0.16 0.10 -0.55 8.46 7.82 2p0xA8 SER 62 HA 0.01 0.28 0.67 -0.75 4.49 4.69 2p0xA8 SER 62 HB2 0.05 0.09 -0.12 -0.04 3.95 3.93 2p0xA8 SER 62 HB3 0.05 -0.12 -0.23 -0.04 3.93 3.58 2p0xA8 SER 63 H -0.08 -0.18 0.10 -0.55 8.46 7.75 2p0xA8 SER 63 HA -0.03 0.03 0.35 -0.75 4.49 4.09 2p0xA8 SER 63 HB2 -0.04 0.06 0.11 -0.04 3.95 4.04 2p0xA8 SER 63 HB3 -0.11 0.02 0.12 -0.04 3.93 3.91 2p0xA8 THR 64 H -0.02 0.19 0.14 -0.55 8.28 8.04 2p0xA8 THR 64 HA -0.02 0.11 0.25 -0.75 4.39 3.98 2p0xA8 THR 64 HB -0.00 0.08 0.13 -0.04 4.32 4.48 2p0xA8 THR 64 HG23 -0.00 -0.01 0.10 -0.04 1.22 1.26