============================================================================= 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 15 1.000 15.754 19.152 14.138 -99.200 -91.000 PHE 29 1.000 23.428 28.315 21.051 -99.200 -91.000 HIS 35 0.900 6.049 21.193 12.199 -99.200 -91.000 HIS 46 0.900 9.371 17.745 13.251 -99.200 -91.000 TRP 48 1.040 17.702 21.632 19.089 -99.200 -91.000 TRP6 48 1.020 18.955 22.100 21.053 -99.200 -91.000 TYR 72 0.840 6.652 10.751 20.620 -99.200 -91.000 HIS 83 0.900 13.102 19.000 27.681 -99.200 -91.000 PHE 97 1.000 22.415 24.832 25.728 -99.200 -91.000 TYR 108 0.840 28.457 18.305 24.771 -99.200 -91.000 PHE 110 1.000 21.032 19.757 15.838 -99.200 -91.000 PHE 111 1.000 18.884 13.604 20.679 -99.200 -91.000 HIS 115 0.900 9.402 12.781 13.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hx8B1 ALA 1 HA 0.00 -0.04 0.19 -0.75 4.34 3.73 2hx8B1 ALA 1 HB3 0.00 -0.02 0.00 -0.04 1.41 1.35 2hx8B1 GLU 2 H 0.01 0.30 0.18 -0.55 8.60 8.54 2hx8B1 GLU 2 HA -0.03 0.14 0.52 -0.75 4.29 4.17 2hx8B1 GLU 2 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 2hx8B1 GLU 2 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 2hx8B1 GLU 2 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.17 2hx8B1 GLU 2 HG3 -0.01 0.00 0.02 -0.04 2.34 2.32 2hx8B1 CYS 3 H -0.08 0.17 0.17 -0.55 8.50 8.22 2hx8B1 CYS 3 HA 0.15 0.14 0.81 -0.75 4.58 4.92 2hx8B1 CYS 3 HB2 -0.09 -0.01 0.15 -0.04 2.97 2.98 2hx8B1 CYS 3 HB3 -0.03 0.23 0.38 -0.04 2.97 3.52 2hx8B1 SER 4 H -0.19 0.22 0.17 -0.55 8.46 8.12 2hx8B1 SER 4 HA -1.05 0.20 0.79 -0.75 4.49 3.68 2hx8B1 SER 4 HB2 -0.37 0.09 0.11 -0.04 3.95 3.73 2hx8B1 SER 4 HB3 -0.33 -0.00 -0.05 -0.04 3.93 3.51 2hx8B1 VAL 5 H -0.50 0.65 0.38 -0.55 8.24 8.22 2hx8B1 VAL 5 HA -0.13 0.10 0.70 -0.75 4.13 4.04 2hx8B1 VAL 5 HB 0.05 0.04 -0.16 -0.04 2.12 2.01 2hx8B1 VAL 5 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 2hx8B1 VAL 5 HG23 -0.06 0.05 0.00 -0.04 0.95 0.90 2hx8B1 ASP 6 H -0.11 0.19 0.17 -0.55 8.40 8.10 2hx8B1 ASP 6 HA -0.16 0.20 0.97 -0.75 4.63 4.89 2hx8B1 ASP 6 HB2 -0.07 -0.02 0.12 -0.04 2.71 2.70 2hx8B1 ASP 6 HB3 -0.06 0.06 0.02 -0.04 2.70 2.68 2hx8B1 ILE 7 H -0.13 0.77 0.29 -0.55 8.25 8.63 2hx8B1 ILE 7 HA -0.05 0.12 0.76 -0.75 4.18 4.25 2hx8B1 ILE 7 HB -0.26 0.02 -0.25 -0.04 1.89 1.36 2hx8B1 ILE 7 HG12 -0.01 0.07 -0.21 -0.04 1.49 1.29 2hx8B1 ILE 7 HG13 -0.05 -0.11 0.06 -0.04 1.21 1.07 2hx8B1 ILE 7 HG23 -0.32 -0.01 -0.21 -0.04 0.93 0.36 2hx8B1 ILE 7 HD13 -0.57 0.00 -0.16 -0.04 0.88 0.11 2hx8B1 GLN 8 H 0.08 0.10 0.19 -0.55 8.47 8.29 2hx8B1 GLN 8 HA 0.10 0.31 1.00 -0.75 4.36 5.01 2hx8B1 GLN 8 HB2 0.07 -0.07 0.03 -0.04 2.15 2.14 2hx8B1 GLN 8 HB3 0.07 0.07 -0.09 -0.04 2.02 2.03 2hx8B1 GLN 8 HG2 0.05 0.03 -0.14 -0.04 2.40 2.30 2hx8B1 GLN 8 HG3 0.03 -0.08 -0.32 -0.04 2.39 1.98 2hx8B1 GLN 8 HE21 0.02 0.01 -0.05 -0.04 6.97 6.90 2hx8B1 GLN 8 HE22 0.02 0.01 -0.10 -0.04 7.69 7.57 2hx8B1 GLY 9 H 0.09 0.68 0.37 -0.55 8.43 9.03 2hx8B1 GLY 9 HA2 -0.19 0.32 0.84 -0.51 4.01 4.47 2hx8B1 GLY 9 HA3 -0.44 0.00 0.32 -0.51 4.01 3.39 2hx8B1 ASN 10 H -0.17 0.32 0.17 -0.55 8.53 8.31 2hx8B1 ASN 10 HA -0.02 0.47 0.85 -0.75 4.76 5.31 2hx8B1 ASN 10 HB2 0.05 -0.12 0.10 -0.04 2.88 2.87 2hx8B1 ASN 10 HB3 0.02 0.04 -0.08 -0.04 2.79 2.73 2hx8B1 ASN 10 HD21 0.00 0.07 -0.08 -0.04 7.03 6.98 2hx8B1 ASN 10 HD22 0.02 0.02 -0.07 -0.04 7.74 7.67 2hx8B1 ASP 11 H 0.10 0.15 0.15 -0.55 8.40 8.25 2hx8B1 ASP 11 HA 0.15 0.20 0.55 -0.75 4.63 4.77 2hx8B1 ASP 11 HB2 0.06 -0.01 0.13 -0.04 2.71 2.86 2hx8B1 ASP 11 HB3 0.05 0.08 0.10 -0.04 2.70 2.89 2hx8B1 GLN 12 H 0.02 -0.00 -0.29 -0.55 8.47 7.65 2hx8B1 GLN 12 HA -0.01 0.21 0.66 -0.75 4.36 4.46 2hx8B1 GLN 12 HB2 -0.00 -0.05 -0.00 -0.04 2.15 2.05 2hx8B1 GLN 12 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 2hx8B1 GLN 12 HG2 0.00 0.03 -0.01 -0.04 2.40 2.39 2hx8B1 GLN 12 HG3 0.00 0.08 -0.04 -0.04 2.39 2.38 2hx8B1 GLN 12 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.87 2hx8B1 GLN 12 HE22 0.02 0.10 -0.11 -0.04 7.69 7.65 2hx8B1 MET 13 H -0.02 0.32 -0.49 -0.55 8.47 7.73 2hx8B1 MET 13 HA -0.13 0.04 0.18 -0.75 4.52 3.86 2hx8B1 MET 13 HB2 -0.17 0.00 -0.28 -0.04 2.15 1.66 2hx8B1 MET 13 HB3 -0.11 0.17 0.01 -0.04 2.03 2.06 2hx8B1 MET 13 HG2 -0.17 -0.03 0.05 -0.04 2.63 2.44 2hx8B1 MET 13 HG3 -0.61 -0.01 -0.03 -0.04 2.56 1.86 2hx8B1 MET 13 HE3 -0.26 0.00 -0.04 -0.04 2.10 1.76 2hx8B1 GLN 14 H -0.15 -0.03 -0.13 -0.55 8.47 7.61 2hx8B1 GLN 14 HA -0.09 0.25 0.86 -0.75 4.36 4.63 2hx8B1 GLN 14 HB2 -0.02 -0.19 -0.08 -0.04 2.15 1.82 2hx8B1 GLN 14 HB3 0.01 0.18 -0.07 -0.04 2.02 2.10 2hx8B1 GLN 14 HG2 -0.01 0.09 -0.10 -0.04 2.40 2.33 2hx8B1 GLN 14 HG3 -0.04 0.17 -0.58 -0.04 2.39 1.90 2hx8B1 GLN 14 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.84 2hx8B1 GLN 14 HE22 -0.00 0.07 -0.04 -0.04 7.69 7.68 2hx8B1 PHE 15 H 0.04 0.18 0.13 -0.55 8.34 8.14 2hx8B1 PHE 15 HA -0.01 0.40 1.05 -0.75 4.62 5.30 2hx8B1 PHE 15 HB2 0.15 0.10 0.13 -0.04 3.15 3.48 2hx8B1 PHE 15 HB3 0.18 -0.14 0.08 -0.04 3.06 3.14 2hx8B1 PHE 15 HD2 0.14 0.11 -0.18 -0.04 7.28 7.30 2hx8B1 PHE 15 HE2 0.19 -0.01 -0.30 -0.04 7.38 7.22 2hx8B1 PHE 15 HZ 0.24 0.22 -0.14 -0.04 7.32 7.60 2hx8B1 ASN 16 H 0.22 0.23 0.23 -0.55 8.53 8.66 2hx8B1 ASN 16 HA 0.10 0.21 0.69 -0.75 4.76 5.00 2hx8B1 ASN 16 HB2 0.06 0.02 0.16 -0.04 2.88 3.07 2hx8B1 ASN 16 HB3 0.07 0.01 0.01 -0.04 2.79 2.84 2hx8B1 ASN 16 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 2hx8B1 ASN 16 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 2hx8B1 THR 17 H 0.20 0.19 -0.20 -0.55 8.28 7.92 2hx8B1 THR 17 HA 0.11 0.13 0.25 -0.75 4.39 4.12 2hx8B1 THR 17 HB 0.04 0.15 0.11 -0.04 4.32 4.58 2hx8B1 THR 17 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 2hx8B1 ASN 18 H 0.15 0.15 0.13 -0.55 8.53 8.41 2hx8B1 ASN 18 HA 0.25 0.27 0.79 -0.75 4.76 5.32 2hx8B1 ASN 18 HB2 0.06 0.07 0.33 -0.04 2.88 3.30 2hx8B1 ASN 18 HB3 0.11 0.07 0.03 -0.04 2.79 2.95 2hx8B1 ASN 18 HD21 0.05 -0.02 0.02 -0.04 7.03 7.04 2hx8B1 ASN 18 HD22 0.05 0.06 0.05 -0.04 7.74 7.86 2hx8B1 ALA 19 H 0.21 0.14 -0.01 -0.55 8.40 8.19 2hx8B1 ALA 19 HA 0.27 0.23 0.81 -0.75 4.34 4.90 2hx8B1 ALA 19 HB3 0.10 0.02 -0.07 -0.04 1.41 1.42 2hx8B1 ILE 20 H 0.28 0.82 0.27 -0.55 8.25 9.07 2hx8B1 ILE 20 HA 0.05 0.16 0.89 -0.75 4.18 4.52 2hx8B1 ILE 20 HB 0.12 0.01 0.04 -0.04 1.89 2.01 2hx8B1 ILE 20 HG12 -0.11 0.05 -0.13 -0.04 1.49 1.25 2hx8B1 ILE 20 HG13 -0.21 -0.08 -0.37 -0.04 1.21 0.52 2hx8B1 ILE 20 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.60 2hx8B1 ILE 20 HD13 -0.45 0.00 -0.22 -0.04 0.88 0.17 2hx8B1 THR 21 H 0.03 0.22 0.12 -0.55 8.28 8.09 2hx8B1 THR 21 HA -0.01 0.00 0.87 -0.75 4.39 4.50 2hx8B1 THR 21 HB 0.02 0.00 0.05 -0.04 4.32 4.35 2hx8B1 THR 21 HG23 0.00 0.00 -0.21 -0.04 1.22 0.97 2hx8B1 VAL 22 H -0.11 0.77 0.18 -0.55 8.24 8.53 2hx8B1 VAL 22 HA -0.34 0.16 0.82 -0.75 4.13 4.01 2hx8B1 VAL 22 HB -0.21 -0.03 -0.08 -0.04 2.12 1.75 2hx8B1 VAL 22 HG13 -0.24 0.03 -0.24 -0.04 0.97 0.47 2hx8B1 VAL 22 HG23 -1.04 -0.01 -0.33 -0.04 0.95 -0.47 2hx8B1 ASP 23 H 0.01 0.23 0.12 -0.55 8.40 8.21 2hx8B1 ASP 23 HA -0.00 0.19 0.58 -0.75 4.63 4.64 2hx8B1 ASP 23 HB2 0.02 0.06 0.20 -0.04 2.71 2.95 2hx8B1 ASP 23 HB3 0.03 0.04 0.26 -0.04 2.70 2.99 2hx8B1 LYS 24 H -0.00 0.64 0.24 -0.55 8.42 8.74 2hx8B1 LYS 24 HA -0.01 0.13 0.21 -0.75 4.32 3.90 2hx8B1 LYS 24 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2hx8B1 LYS 24 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 2hx8B1 LYS 24 HG2 0.00 -0.00 0.07 -0.04 1.46 1.49 2hx8B1 LYS 24 HG3 0.01 0.04 -0.16 -0.04 1.46 1.30 2hx8B1 LYS 24 HD2 0.01 -0.14 -0.02 -0.04 1.69 1.49 2hx8B1 LYS 24 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 2hx8B1 SER 25 H 0.00 -0.01 -0.42 -0.55 8.46 7.49 2hx8B1 SER 25 HA 0.00 0.14 0.62 -0.75 4.49 4.50 2hx8B1 SER 25 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.86 2hx8B1 SER 25 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2hx8B1 CYS 26 H 0.01 0.43 -0.20 -0.55 8.50 8.19 2hx8B1 CYS 26 HA -0.00 -0.03 0.36 -0.75 4.58 4.16 2hx8B1 CYS 26 HB2 0.02 0.09 0.03 -0.04 2.97 3.07 2hx8B1 CYS 26 HB3 0.02 0.11 -0.08 -0.04 2.97 2.99 2hx8B1 LYS 27 H -0.02 0.09 0.21 -0.55 8.42 8.15 2hx8B1 LYS 27 HA -0.01 0.13 0.49 -0.75 4.32 4.18 2hx8B1 LYS 27 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 2hx8B1 LYS 27 HB3 -0.03 -0.03 0.15 -0.04 1.79 1.84 2hx8B1 LYS 27 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.19 2hx8B1 LYS 27 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 2hx8B1 LYS 27 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2hx8B1 LYS 27 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 2hx8B1 LYS 27 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2hx8B1 LYS 27 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 2hx8B1 GLN 28 H -0.05 0.21 0.11 -0.55 8.47 8.20 2hx8B1 GLN 28 HA -0.11 0.08 0.84 -0.75 4.36 4.42 2hx8B1 GLN 28 HB2 -0.13 0.04 -0.05 -0.04 2.15 1.97 2hx8B1 GLN 28 HB3 -0.06 -0.01 -0.10 -0.04 2.02 1.81 2hx8B1 GLN 28 HG2 -0.08 -0.03 -0.00 -0.04 2.40 2.24 2hx8B1 GLN 28 HG3 -0.09 0.02 -0.13 -0.04 2.39 2.16 2hx8B1 GLN 28 HE21 -0.03 0.03 -0.02 -0.04 6.97 6.90 2hx8B1 GLN 28 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.59 2hx8B1 PHE 29 H -0.43 0.57 0.31 -0.55 8.34 8.23 2hx8B1 PHE 29 HA -0.28 0.40 0.99 -0.75 4.62 4.98 2hx8B1 PHE 29 HB2 -0.37 -0.01 -0.18 -0.04 3.15 2.55 2hx8B1 PHE 29 HB3 -1.16 -0.03 -0.04 -0.04 3.06 1.79 2hx8B1 PHE 29 HD2 -0.18 -0.02 -0.21 -0.04 7.28 6.83 2hx8B1 PHE 29 HE2 -0.13 -0.01 -0.23 -0.04 7.38 6.98 2hx8B1 PHE 29 HZ -0.11 -0.00 -0.26 -0.04 7.32 6.90 2hx8B1 THR 30 H -1.01 0.50 0.39 -0.55 8.28 7.62 2hx8B1 THR 30 HA -0.35 0.36 1.19 -0.75 4.39 4.84 2hx8B1 THR 30 HB -0.38 -0.05 0.13 -0.04 4.32 3.98 2hx8B1 THR 30 HG23 -0.23 -0.01 -0.27 -0.04 1.22 0.68 2hx8B1 VAL 31 H -0.35 0.68 0.33 -0.55 8.24 8.36 2hx8B1 VAL 31 HA -0.51 0.25 0.97 -0.75 4.13 4.08 2hx8B1 VAL 31 HB -0.88 -0.03 0.08 -0.04 2.12 1.26 2hx8B1 VAL 31 HG13 -1.25 -0.01 -0.24 -0.04 0.97 -0.56 2hx8B1 VAL 31 HG23 -1.06 -0.00 -0.24 -0.04 0.95 -0.38 2hx8B1 ASN 32 H -0.30 0.65 0.32 -0.55 8.53 8.65 2hx8B1 ASN 32 HA -0.15 0.13 0.95 -0.75 4.76 4.93 2hx8B1 ASN 32 HB2 -0.14 -0.07 0.24 -0.04 2.88 2.87 2hx8B1 ASN 32 HB3 -0.10 0.04 0.01 -0.04 2.79 2.70 2hx8B1 ASN 32 HD21 -0.18 -0.01 -0.14 -0.04 7.03 6.65 2hx8B1 ASN 32 HD22 -0.17 -0.03 -0.16 -0.04 7.74 7.35 2hx8B1 LEU 33 H -0.07 0.73 0.35 -0.55 8.37 8.83 2hx8B1 LEU 33 HA -0.03 0.26 0.82 -0.75 4.35 4.65 2hx8B1 LEU 33 HB2 0.02 -0.10 -0.05 -0.04 1.64 1.46 2hx8B1 LEU 33 HB3 0.07 0.06 0.15 -0.04 1.64 1.88 2hx8B1 LEU 33 HG 0.19 0.07 -0.28 -0.04 1.64 1.57 2hx8B1 LEU 33 HD13 0.31 0.00 -0.22 -0.04 0.93 0.98 2hx8B1 LEU 33 HD23 0.29 -0.02 -0.28 -0.04 0.89 0.84 2hx8B1 SER 34 H 0.07 0.50 0.47 -0.55 8.46 8.95 2hx8B1 SER 34 HA 0.10 0.29 0.75 -0.75 4.49 4.88 2hx8B1 SER 34 HB2 0.07 -0.05 0.10 -0.04 3.95 4.03 2hx8B1 SER 34 HB3 0.04 0.02 -0.07 -0.04 3.93 3.87 2hx8B1 HIS 35 H 0.17 0.19 0.06 -0.55 8.41 8.29 2hx8B1 HIS 35 HA 0.14 0.46 0.97 -0.75 4.63 5.45 2hx8B1 HIS 35 HB2 0.15 -0.02 -0.36 -0.04 3.26 2.99 2hx8B1 HIS 35 HB3 0.08 -0.05 -0.01 -0.04 3.20 3.18 2hx8B1 HIS 35 HD2 0.03 0.13 -0.12 -0.04 6.97 6.97 2hx8B1 HIS 35 HE1 0.05 -0.25 -0.18 -0.04 7.75 7.32 2hx8B1 PRO 36 HA 0.11 0.07 0.59 -0.51 4.44 4.70 2hx8B1 PRO 36 HB2 0.09 -0.05 -0.04 -0.04 2.28 2.24 2hx8B1 PRO 36 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2hx8B1 PRO 36 HG2 0.06 0.03 -0.03 -0.04 2.03 2.04 2hx8B1 PRO 36 HG3 0.07 0.05 0.01 -0.04 2.03 2.12 2hx8B1 PRO 36 HD2 0.09 0.16 -0.05 -0.04 3.68 3.83 2hx8B1 PRO 36 HD3 0.11 0.07 -0.19 -0.04 3.65 3.60 2hx8B1 GLY 37 H 0.08 0.15 0.23 -0.55 8.43 8.34 2hx8B1 GLY 37 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 2hx8B1 GLY 37 HA3 0.14 0.09 0.94 -0.51 4.01 4.68 2hx8B1 ASN 38 H 0.04 0.04 0.23 -0.55 8.53 8.30 2hx8B1 ASN 38 HA -0.02 0.25 0.89 -0.75 4.76 5.13 2hx8B1 ASN 38 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 2hx8B1 ASN 38 HB3 -0.00 0.04 0.10 -0.04 2.79 2.89 2hx8B1 ASN 38 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 2hx8B1 ASN 38 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 2hx8B1 LEU 39 H 0.00 0.02 0.14 -0.55 8.37 7.99 2hx8B1 LEU 39 HA -0.02 0.17 0.50 -0.75 4.35 4.25 2hx8B1 LEU 39 HB2 0.05 0.03 0.13 -0.04 1.64 1.81 2hx8B1 LEU 39 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 2hx8B1 LEU 39 HG 0.03 -0.17 0.08 -0.04 1.64 1.54 2hx8B1 LEU 39 HD13 0.03 0.02 0.05 -0.04 0.93 1.00 2hx8B1 LEU 39 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2hx8B1 PRO 40 HA -0.08 0.15 0.54 -0.51 4.44 4.53 2hx8B1 PRO 40 HB2 -0.02 -0.09 0.04 -0.04 2.28 2.17 2hx8B1 PRO 40 HB3 -0.03 0.15 0.11 -0.04 2.02 2.21 2hx8B1 PRO 40 HG2 -0.00 -0.09 -0.03 -0.04 2.03 1.86 2hx8B1 PRO 40 HG3 -0.01 0.12 0.05 -0.04 2.03 2.16 2hx8B1 PRO 40 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 2hx8B1 PRO 40 HD3 -0.02 0.28 0.26 -0.04 3.65 4.13 2hx8B1 LYS 41 H -0.02 0.20 0.14 -0.55 8.42 8.18 2hx8B1 LYS 41 HA 0.02 0.15 0.04 -0.75 4.32 3.78 2hx8B1 LYS 41 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 2hx8B1 LYS 41 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 2hx8B1 LYS 41 HG2 0.05 0.01 -0.27 -0.04 1.46 1.22 2hx8B1 LYS 41 HG3 0.06 -0.02 -0.40 -0.04 1.46 1.06 2hx8B1 ASN 42 H 0.01 0.06 -0.26 -0.55 8.53 7.80 2hx8B1 ASN 42 HA 0.05 0.16 0.55 -0.75 4.76 4.77 2hx8B1 ASN 42 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 2hx8B1 ASN 42 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 2hx8B1 ASN 42 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2hx8B1 ASN 42 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2hx8B1 VAL 43 H 0.03 0.29 -0.40 -0.55 8.24 7.62 2hx8B1 VAL 43 HA 0.05 0.22 0.91 -0.75 4.13 4.55 2hx8B1 VAL 43 HB 0.01 -0.00 0.07 -0.04 2.12 2.16 2hx8B1 VAL 43 HG13 0.02 0.01 -0.09 -0.04 0.97 0.86 2hx8B1 VAL 43 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.79 2hx8B1 MET 44 H 0.03 0.46 -0.08 -0.55 8.47 8.33 2hx8B1 MET 44 HA 0.06 0.19 0.67 -0.75 4.52 4.68 2hx8B1 MET 44 HB2 0.01 0.02 -0.19 -0.04 2.15 1.94 2hx8B1 MET 44 HB3 0.06 -0.09 0.04 -0.04 2.03 1.99 2hx8B1 MET 44 HG2 0.03 -0.07 0.08 -0.04 2.63 2.63 2hx8B1 MET 44 HG3 -0.24 0.02 -0.02 -0.04 2.56 2.29 2hx8B1 MET 44 HE3 -0.05 0.01 -0.00 -0.04 2.10 2.01 2hx8B1 GLY 45 H 0.09 0.20 -0.09 -0.55 8.43 8.08 2hx8B1 GLY 45 HA2 0.05 0.25 0.61 -0.51 4.01 4.41 2hx8B1 GLY 45 HA3 0.09 0.03 0.24 -0.51 4.01 3.86 2hx8B1 HIS 46 H 0.16 0.58 0.31 -0.55 8.41 8.93 2hx8B1 HIS 46 HA 0.14 0.11 0.89 -0.75 4.63 5.01 2hx8B1 HIS 46 HB2 0.12 0.01 -0.03 -0.04 3.26 3.32 2hx8B1 HIS 46 HB3 0.08 0.02 -0.02 -0.04 3.20 3.25 2hx8B1 HIS 46 HD2 -0.71 0.14 -0.19 -0.04 6.97 6.16 2hx8B1 HIS 46 HE1 -0.28 -0.06 -0.13 -0.04 7.75 7.23 2hx8B1 ASN 47 H 0.26 0.07 0.16 -0.55 8.53 8.47 2hx8B1 ASN 47 HA 0.29 0.30 0.56 -0.75 4.76 5.16 2hx8B1 ASN 47 HB2 0.23 0.06 -0.10 -0.04 2.88 3.04 2hx8B1 ASN 47 HB3 0.20 0.00 -0.33 -0.04 2.79 2.62 2hx8B1 ASN 47 HD21 0.13 0.01 -0.06 -0.04 7.03 7.07 2hx8B1 ASN 47 HD22 0.14 0.16 -0.10 -0.04 7.74 7.90 2hx8B1 TRP 48 H 0.38 0.22 0.09 -0.55 7.97 8.12 2hx8B1 TRP 48 HA 0.21 0.22 0.67 -0.75 4.62 4.97 2hx8B1 TRP 48 HB2 0.09 0.04 -0.16 -0.04 3.23 3.15 2hx8B1 TRP 48 HB3 0.05 -0.06 0.03 -0.04 3.23 3.21 2hx8B1 TRP 48 HD1 -0.50 0.02 -0.17 -0.04 7.22 6.52 2hx8B1 TRP 48 HE1 -1.18 -0.01 -0.21 -0.04 10.20 8.75 2hx8B1 TRP 48 HE3 0.01 -0.09 -0.42 -0.04 7.59 7.06 2hx8B1 TRP 48 HZ2 -0.11 -0.02 -0.23 -0.04 7.44 7.04 2hx8B1 TRP 48 HZ3 0.01 -0.02 -0.34 -0.04 7.13 6.74 2hx8B1 TRP 48 HH2 0.08 -0.00 -0.26 -0.04 7.19 6.96 2hx8B1 VAL 49 H -0.77 0.44 0.28 -0.55 8.24 7.64 2hx8B1 VAL 49 HA -0.25 0.23 1.00 -0.75 4.13 4.37 2hx8B1 VAL 49 HB -1.19 -0.01 -0.00 -0.04 2.12 0.87 2hx8B1 VAL 49 HG13 -0.22 0.01 -0.10 -0.04 0.97 0.61 2hx8B1 VAL 49 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.68 2hx8B1 LEU 50 H -0.38 0.58 0.34 -0.55 8.37 8.36 2hx8B1 LEU 50 HA -0.58 0.31 1.12 -0.75 4.35 4.45 2hx8B1 LEU 50 HB2 -0.69 -0.03 -0.14 -0.04 1.64 0.74 2hx8B1 LEU 50 HB3 -0.33 -0.07 0.11 -0.04 1.64 1.31 2hx8B1 LEU 50 HG -0.20 -0.00 -0.28 -0.04 1.64 1.11 2hx8B1 LEU 50 HD13 -0.07 0.05 -0.16 -0.04 0.93 0.72 2hx8B1 LEU 50 HD23 -0.58 -0.01 -0.21 -0.04 0.89 0.04 2hx8B1 SER 51 H -0.01 0.66 0.35 -0.55 8.46 8.92 2hx8B1 SER 51 HA 0.06 0.16 0.75 -0.75 4.49 4.70 2hx8B1 SER 51 HB2 0.10 -0.01 0.12 -0.04 3.95 4.12 2hx8B1 SER 51 HB3 0.16 -0.00 -0.19 -0.04 3.93 3.85 2hx8B1 THR 52 H 0.09 0.19 0.21 -0.55 8.28 8.22 2hx8B1 THR 52 HA -0.12 0.22 0.80 -0.75 4.39 4.53 2hx8B1 THR 52 HB -0.15 0.01 0.24 -0.04 4.32 4.38 2hx8B1 THR 52 HG23 -0.04 0.04 0.12 -0.04 1.22 1.30 2hx8B1 ALA 53 H -0.14 0.75 0.29 -0.55 8.40 8.75 2hx8B1 ALA 53 HA -0.02 0.08 0.32 -0.75 4.34 3.96 2hx8B1 ALA 53 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.29 2hx8B1 ALA 54 H -0.07 0.11 -0.11 -0.55 8.40 7.78 2hx8B1 ALA 54 HA -0.05 0.11 0.32 -0.75 4.34 3.96 2hx8B1 ALA 54 HB3 -0.05 0.02 0.06 -0.04 1.41 1.41 2hx8B1 ASP 55 H -0.02 0.16 -0.44 -0.55 8.40 7.55 2hx8B1 ASP 55 HA -0.02 0.09 0.49 -0.75 4.63 4.43 2hx8B1 ASP 55 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 2hx8B1 ASP 55 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 2hx8B1 MET 56 H -0.06 0.41 -0.36 -0.55 8.47 7.92 2hx8B1 MET 56 HA -0.22 0.02 0.27 -0.75 4.52 3.83 2hx8B1 MET 56 HB2 -0.13 0.04 0.03 -0.04 2.15 2.05 2hx8B1 MET 56 HB3 -0.19 0.09 0.08 -0.04 2.03 1.98 2hx8B1 MET 56 HG2 -0.51 -0.02 -0.35 -0.04 2.63 1.71 2hx8B1 MET 56 HG3 -1.51 -0.04 -0.13 -0.04 2.56 0.84 2hx8B1 MET 56 HE3 -0.14 0.01 -0.05 -0.04 2.10 1.88 2hx8B1 GLN 57 H -0.13 0.24 -0.19 -0.55 8.47 7.84 2hx8B1 GLN 57 HA -0.17 0.07 0.29 -0.75 4.36 3.79 2hx8B1 GLN 57 HB2 -0.10 0.04 0.07 -0.04 2.15 2.11 2hx8B1 GLN 57 HB3 -0.08 0.03 0.07 -0.04 2.02 2.00 2hx8B1 GLN 57 HG2 -0.06 0.03 -0.03 -0.04 2.40 2.29 2hx8B1 GLN 57 HG3 -0.07 -0.01 -0.24 -0.04 2.39 2.03 2hx8B1 GLN 57 HE21 -0.06 0.03 -0.01 -0.04 6.97 6.89 2hx8B1 GLN 57 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.56 2hx8B1 GLY 58 H -0.07 0.17 -0.24 -0.55 8.43 7.75 2hx8B1 GLY 58 HA2 -0.04 0.05 0.43 -0.51 4.01 3.94 2hx8B1 GLY 58 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 2hx8B1 VAL 59 H -0.04 0.61 -0.07 -0.55 8.24 8.19 2hx8B1 VAL 59 HA 0.02 -0.02 0.40 -0.75 4.13 3.77 2hx8B1 VAL 59 HB 0.08 0.12 0.04 -0.04 2.12 2.32 2hx8B1 VAL 59 HG13 0.21 -0.01 -0.19 -0.04 0.97 0.94 2hx8B1 VAL 59 HG23 0.07 0.02 -0.11 -0.04 0.95 0.89 2hx8B1 VAL 60 H -0.15 0.62 -0.20 -0.55 8.24 7.97 2hx8B1 VAL 60 HA -0.01 0.04 0.42 -0.75 4.13 3.82 2hx8B1 VAL 60 HB -0.19 0.09 0.14 -0.04 2.12 2.12 2hx8B1 VAL 60 HG13 -0.11 0.04 -0.09 -0.04 0.97 0.76 2hx8B1 VAL 60 HG23 -0.49 0.01 -0.04 -0.04 0.95 0.39 2hx8B1 THR 61 H -0.06 0.55 -0.07 -0.55 8.28 8.15 2hx8B1 THR 61 HA -0.03 0.04 0.31 -0.75 4.39 3.95 2hx8B1 THR 61 HB -0.03 -0.01 0.14 -0.04 4.32 4.38 2hx8B1 THR 61 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 2hx8B1 ASP 62 H -0.01 0.62 -0.06 -0.55 8.40 8.40 2hx8B1 ASP 62 HA 0.00 0.02 0.34 -0.75 4.63 4.25 2hx8B1 ASP 62 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 2hx8B1 ASP 62 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.59 2hx8B1 GLY 63 H 0.02 0.55 -0.34 -0.55 8.43 8.11 2hx8B1 GLY 63 HA2 0.04 -0.19 0.03 -0.51 4.01 3.38 2hx8B1 GLY 63 HA3 0.06 0.28 0.20 -0.51 4.01 4.05 2hx8B1 MET 64 H 0.03 0.83 -0.05 -0.55 8.47 8.73 2hx8B1 MET 64 HA 0.18 -0.06 0.30 -0.75 4.52 4.19 2hx8B1 MET 64 HB2 -0.01 0.09 0.13 -0.04 2.15 2.32 2hx8B1 MET 64 HB3 -0.02 -0.08 -0.01 -0.04 2.03 1.89 2hx8B1 MET 64 HG2 -0.20 -0.12 -0.01 -0.04 2.63 2.26 2hx8B1 MET 64 HG3 -0.06 0.25 0.08 -0.04 2.56 2.78 2hx8B1 MET 64 HE3 -0.05 -0.02 -0.08 -0.04 2.10 1.91 2hx8B1 ALA 65 H 0.04 0.51 -0.33 -0.55 8.40 8.07 2hx8B1 ALA 65 HA 0.04 -0.02 0.32 -0.75 4.34 3.93 2hx8B1 ALA 65 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 2hx8B1 SER 66 H 0.06 0.38 -0.66 -0.55 8.46 7.69 2hx8B1 SER 66 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 2hx8B1 SER 66 HB2 0.02 0.06 -0.21 -0.04 3.95 3.78 2hx8B1 SER 66 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.81 2hx8B1 GLY 67 H 0.08 0.42 -0.27 -0.55 8.43 8.11 2hx8B1 GLY 67 HA2 -0.06 0.13 0.30 -0.51 4.01 3.86 2hx8B1 GLY 67 HA3 -0.10 0.10 0.29 -0.51 4.01 3.79 2hx8B1 LEU 68 H -0.38 0.22 0.15 -0.55 8.37 7.81 2hx8B1 LEU 68 HA -1.10 0.07 0.34 -0.75 4.35 2.91 2hx8B1 LEU 68 HB2 -0.24 0.08 0.12 -0.04 1.64 1.55 2hx8B1 LEU 68 HB3 -0.17 -0.02 0.13 -0.04 1.64 1.54 2hx8B1 LEU 68 HG -0.10 -0.01 -0.22 -0.04 1.64 1.27 2hx8B1 LEU 68 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2hx8B1 LEU 68 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2hx8B1 ASP 69 H -0.16 0.14 -0.13 -0.55 8.40 7.69 2hx8B1 ASP 69 HA -0.08 0.08 0.42 -0.75 4.63 4.29 2hx8B1 ASP 69 HB2 -0.04 0.02 0.09 -0.04 2.71 2.74 2hx8B1 ASP 69 HB3 -0.06 -0.02 0.10 -0.04 2.70 2.67 2hx8B1 LYS 70 H -0.16 0.36 -0.59 -0.55 8.42 7.48 2hx8B1 LYS 70 HA -0.04 0.00 0.73 -0.75 4.32 4.25 2hx8B1 LYS 70 HB2 -0.07 0.03 -0.13 -0.04 1.87 1.66 2hx8B1 LYS 70 HB3 -0.03 0.00 0.17 -0.04 1.79 1.88 2hx8B1 LYS 70 HG2 -0.06 -0.09 -0.09 -0.04 1.46 1.18 2hx8B1 LYS 70 HG3 -0.03 0.06 0.07 -0.04 1.46 1.51 2hx8B1 LYS 70 HD2 -0.02 0.00 0.05 -0.04 1.69 1.68 2hx8B1 LYS 70 HD3 -0.03 0.00 -0.11 -0.04 1.68 1.51 2hx8B1 LYS 70 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 2hx8B1 LYS 70 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2hx8B1 ASP 71 H -0.13 0.51 -0.26 -0.55 8.40 7.97 2hx8B1 ASP 71 HA -0.04 0.04 0.26 -0.75 4.63 4.14 2hx8B1 ASP 71 HB2 0.02 0.17 -0.25 -0.04 2.71 2.61 2hx8B1 ASP 71 HB3 0.07 -0.02 0.15 -0.04 2.70 2.86 2hx8B1 TYR 72 H -0.24 0.44 -0.40 -0.55 8.29 7.54 2hx8B1 TYR 72 HA -0.01 0.16 0.04 -0.75 4.56 3.99 2hx8B1 TYR 72 HB2 -0.01 0.08 -0.27 -0.04 3.06 2.83 2hx8B1 TYR 72 HB3 -0.02 -0.06 -0.17 -0.04 2.98 2.69 2hx8B1 TYR 72 HD2 -0.02 0.08 -0.14 -0.04 7.15 7.03 2hx8B1 TYR 72 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.80 2hx8B1 LEU 73 H 0.00 0.38 -0.39 -0.55 8.37 7.81 2hx8B1 LEU 73 HA 0.02 0.06 0.72 -0.75 4.35 4.39 2hx8B1 LEU 73 HB2 -0.11 0.10 -0.08 -0.04 1.64 1.51 2hx8B1 LEU 73 HB3 -0.14 -0.02 -0.12 -0.04 1.64 1.32 2hx8B1 LEU 73 HG -0.01 0.16 -0.44 -0.04 1.64 1.31 2hx8B1 LEU 73 HD13 -0.43 -0.02 -0.09 -0.04 0.93 0.35 2hx8B1 LEU 73 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2hx8B1 LYS 74 H 0.00 0.08 -0.02 -0.55 8.42 7.94 2hx8B1 LYS 74 HA -0.00 0.16 0.49 -0.75 4.32 4.22 2hx8B1 LYS 74 HB2 0.01 0.01 -0.10 -0.04 1.87 1.75 2hx8B1 LYS 74 HB3 0.00 -0.12 0.05 -0.04 1.79 1.69 2hx8B1 LYS 74 HG2 0.00 0.10 -0.30 -0.04 1.46 1.22 2hx8B1 LYS 74 HG3 0.00 0.07 -0.01 -0.04 1.46 1.48 2hx8B1 LYS 74 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 2hx8B1 LYS 74 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 2hx8B1 LYS 74 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 2hx8B1 LYS 74 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.85 2hx8B1 PRO 75 HA -0.01 0.01 0.40 -0.51 4.44 4.34 2hx8B1 PRO 75 HB2 0.00 -0.00 0.07 -0.04 2.28 2.31 2hx8B1 PRO 75 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2hx8B1 PRO 75 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 2hx8B1 PRO 75 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 2hx8B1 PRO 75 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 2hx8B1 PRO 75 HD3 -0.01 0.25 0.32 -0.04 3.65 4.16 2hx8B1 ASP 76 H 0.02 0.14 0.16 -0.55 8.40 8.17 2hx8B1 ASP 76 HA 0.03 0.04 0.25 -0.75 4.63 4.20 2hx8B1 ASP 76 HB2 0.01 0.17 -0.18 -0.04 2.71 2.68 2hx8B1 ASP 76 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 2hx8B1 ASP 77 H 0.00 0.37 -0.34 -0.55 8.40 7.89 2hx8B1 ASP 77 HA 0.01 -0.01 0.33 -0.75 4.63 4.21 2hx8B1 ASP 77 HB2 -0.00 0.22 0.05 -0.04 2.71 2.94 2hx8B1 ASP 77 HB3 0.00 -0.02 0.13 -0.04 2.70 2.76 2hx8B1 SER 78 H 0.02 0.15 0.25 -0.55 8.46 8.33 2hx8B1 SER 78 HA 0.03 0.17 0.38 -0.75 4.49 4.32 2hx8B1 SER 78 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 2hx8B1 SER 78 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 2hx8B1 ARG 79 H 0.02 -0.01 -0.43 -0.55 8.46 7.49 2hx8B1 ARG 79 HA 0.03 0.14 0.55 -0.75 4.34 4.30 2hx8B1 ARG 79 HB2 0.03 0.01 -0.07 -0.04 1.90 1.82 2hx8B1 ARG 79 HB3 0.04 -0.07 0.04 -0.04 1.80 1.77 2hx8B1 ARG 79 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 2hx8B1 ARG 79 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 2hx8B1 ARG 79 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 2hx8B1 ARG 79 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2hx8B1 VAL 80 H 0.03 0.39 -0.33 -0.55 8.24 7.78 2hx8B1 VAL 80 HA 0.01 0.14 0.75 -0.75 4.13 4.28 2hx8B1 VAL 80 HB 0.05 0.15 0.11 -0.04 2.12 2.38 2hx8B1 VAL 80 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 2hx8B1 VAL 80 HG23 0.01 -0.04 -0.06 -0.04 0.95 0.82 2hx8B1 ILE 81 H -0.04 0.51 0.33 -0.55 8.25 8.50 2hx8B1 ILE 81 HA -0.02 0.11 0.47 -0.75 4.18 3.98 2hx8B1 ILE 81 HB -0.19 -0.03 -0.04 -0.04 1.89 1.58 2hx8B1 ILE 81 HG12 0.01 0.06 -0.02 -0.04 1.49 1.49 2hx8B1 ILE 81 HG13 0.02 0.09 0.02 -0.04 1.21 1.29 2hx8B1 ILE 81 HG23 -0.24 -0.02 -0.16 -0.04 0.93 0.47 2hx8B1 ILE 81 HD13 0.07 -0.03 -0.14 -0.04 0.88 0.73 2hx8B1 ALA 82 H -0.06 0.30 0.09 -0.55 8.40 8.18 2hx8B1 ALA 82 HA 0.05 0.15 0.53 -0.75 4.34 4.32 2hx8B1 ALA 82 HB3 0.04 -0.00 -0.19 -0.04 1.41 1.22 2hx8B1 HIS 83 H -0.09 0.32 0.17 -0.55 8.41 8.26 2hx8B1 HIS 83 HA 0.23 0.20 0.60 -0.75 4.63 4.91 2hx8B1 HIS 83 HB2 0.07 0.11 0.16 -0.04 3.26 3.57 2hx8B1 HIS 83 HB3 -0.00 -0.05 -0.02 -0.04 3.20 3.09 2hx8B1 HIS 83 HD2 0.03 -0.01 -0.20 -0.04 6.97 6.75 2hx8B1 HIS 83 HE1 0.05 -0.04 -0.13 -0.04 7.75 7.59 2hx8B1 THR 84 H 0.36 0.45 0.29 -0.55 8.28 8.83 2hx8B1 THR 84 HA 0.08 0.13 0.70 -0.75 4.39 4.55 2hx8B1 THR 84 HB 0.13 -0.02 0.05 -0.04 4.32 4.44 2hx8B1 THR 84 HG23 0.17 -0.00 -0.11 -0.04 1.22 1.24 2hx8B1 LYS 85 H 0.12 0.07 0.09 -0.55 8.42 8.14 2hx8B1 LYS 85 HA 0.19 0.18 0.75 -0.75 4.32 4.68 2hx8B1 LYS 85 HB2 0.09 -0.00 0.13 -0.04 1.87 2.05 2hx8B1 LYS 85 HB3 0.09 -0.01 0.10 -0.04 1.79 1.94 2hx8B1 LYS 85 HG2 0.09 -0.11 -0.05 -0.04 1.46 1.34 2hx8B1 LYS 85 HG3 0.09 0.19 -0.38 -0.04 1.46 1.32 2hx8B1 LEU 86 H 0.11 0.11 0.09 -0.55 8.37 8.13 2hx8B1 LEU 86 HA 0.17 0.23 0.45 -0.75 4.35 4.44 2hx8B1 LEU 86 HB2 0.13 0.04 0.00 -0.04 1.64 1.76 2hx8B1 LEU 86 HB3 0.09 -0.04 0.03 -0.04 1.64 1.67 2hx8B1 LEU 86 HG 0.14 -0.02 -0.26 -0.04 1.64 1.46 2hx8B1 LEU 86 HD13 0.21 0.05 -0.49 -0.04 0.93 0.66 2hx8B1 LEU 86 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.85 2hx8B1 ILE 87 H 0.18 0.66 0.29 -0.55 8.25 8.83 2hx8B1 ILE 87 HA 0.09 0.12 0.96 -0.75 4.18 4.60 2hx8B1 ILE 87 HB 0.12 0.03 -0.15 -0.04 1.89 1.84 2hx8B1 ILE 87 HG12 0.23 0.15 -0.05 -0.04 1.49 1.78 2hx8B1 ILE 87 HG13 0.30 -0.04 -0.21 -0.04 1.21 1.22 2hx8B1 ILE 87 HG23 0.11 0.01 -0.44 -0.04 0.93 0.57 2hx8B1 ILE 87 HD13 0.18 0.03 -0.41 -0.04 0.88 0.64 2hx8B1 GLY 88 H 0.02 0.10 0.11 -0.55 8.43 8.11 2hx8B1 GLY 88 HA2 -0.10 0.27 0.61 -0.51 4.01 4.27 2hx8B1 GLY 88 HA3 -0.09 -0.19 0.32 -0.51 4.01 3.53 2hx8B1 SER 89 H -0.50 0.55 0.13 -0.55 8.46 8.10 2hx8B1 SER 89 HA -0.49 0.26 0.39 -0.75 4.49 3.89 2hx8B1 SER 89 HB2 -0.11 0.23 -0.39 -0.04 3.95 3.64 2hx8B1 SER 89 HB3 -0.38 -0.08 -0.20 -0.04 3.93 3.23 2hx8B1 GLY 90 H 0.01 0.47 0.24 -0.55 8.43 8.60 2hx8B1 GLY 90 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 2hx8B1 GLY 90 HA3 -0.01 0.05 0.42 -0.51 4.01 3.97 2hx8B1 GLU 91 H 0.00 0.43 -0.41 -0.55 8.60 8.08 2hx8B1 GLU 91 HA 0.02 0.10 0.71 -0.75 4.29 4.37 2hx8B1 GLU 91 HB2 0.05 0.05 0.04 -0.04 2.09 2.18 2hx8B1 GLU 91 HB3 0.04 -0.01 0.12 -0.04 1.99 2.10 2hx8B1 GLU 91 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2hx8B1 GLU 91 HG3 -0.01 0.15 -0.21 -0.04 2.34 2.23 2hx8B1 LYS 92 H 0.04 0.24 0.23 -0.55 8.42 8.37 2hx8B1 LYS 92 HA 0.06 0.28 0.83 -0.75 4.32 4.73 2hx8B1 LYS 92 HB2 0.01 -0.07 -0.01 -0.04 1.87 1.77 2hx8B1 LYS 92 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 2hx8B1 ASP 93 H 0.03 0.69 0.33 -0.55 8.40 8.91 2hx8B1 ASP 93 HA 0.01 0.07 0.51 -0.75 4.63 4.48 2hx8B1 ASP 93 HB2 0.06 0.09 -0.15 -0.04 2.71 2.67 2hx8B1 ASP 93 HB3 0.07 -0.03 0.00 -0.04 2.70 2.71 2hx8B1 SER 94 H -0.02 0.22 0.24 -0.55 8.46 8.35 2hx8B1 SER 94 HA -0.09 0.32 1.21 -0.75 4.49 5.17 2hx8B1 SER 94 HB2 -0.07 -0.03 0.03 -0.04 3.95 3.85 2hx8B1 SER 94 HB3 -0.12 0.04 0.01 -0.04 3.93 3.82 2hx8B1 VAL 95 H -0.13 0.56 0.35 -0.55 8.24 8.46 2hx8B1 VAL 95 HA -0.02 0.17 0.77 -0.75 4.13 4.29 2hx8B1 VAL 95 HB 0.04 0.07 -0.21 -0.04 2.12 1.98 2hx8B1 VAL 95 HG13 0.11 -0.02 -0.16 -0.04 0.97 0.86 2hx8B1 VAL 95 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.94 2hx8B1 THR 96 H -0.01 0.24 0.17 -0.55 8.28 8.14 2hx8B1 THR 96 HA -0.14 0.36 1.02 -0.75 4.39 4.88 2hx8B1 THR 96 HB -0.05 -0.01 0.05 -0.04 4.32 4.27 2hx8B1 THR 96 HG23 -0.11 -0.00 -0.21 -0.04 1.22 0.85 2hx8B1 PHE 97 H -0.38 0.55 0.30 -0.55 8.34 8.27 2hx8B1 PHE 97 HA 0.02 0.15 0.74 -0.75 4.62 4.78 2hx8B1 PHE 97 HB2 0.04 0.07 0.06 -0.04 3.15 3.29 2hx8B1 PHE 97 HB3 0.07 0.04 -0.16 -0.04 3.06 2.96 2hx8B1 PHE 97 HD2 0.08 0.09 -0.40 -0.04 7.28 7.01 2hx8B1 PHE 97 HE2 0.14 -0.01 -0.27 -0.04 7.38 7.20 2hx8B1 PHE 97 HZ 0.03 -0.04 -0.25 -0.04 7.32 7.03 2hx8B1 ASP 98 H 0.18 0.19 0.16 -0.55 8.40 8.39 2hx8B1 ASP 98 HA 0.01 0.15 0.82 -0.75 4.63 4.86 2hx8B1 ASP 98 HB2 0.09 0.01 0.17 -0.04 2.71 2.94 2hx8B1 ASP 98 HB3 0.05 -0.02 0.09 -0.04 2.70 2.78 2hx8B1 VAL 99 H 0.00 0.63 0.29 -0.55 8.24 8.61 2hx8B1 VAL 99 HA 0.13 0.00 0.31 -0.75 4.13 3.82 2hx8B1 VAL 99 HB 0.00 0.26 0.01 -0.04 2.12 2.36 2hx8B1 VAL 99 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2hx8B1 VAL 99 HG23 -0.05 -0.05 -0.29 -0.04 0.95 0.53 2hx8B1 SER 100 H 0.04 0.10 -0.21 -0.55 8.46 7.85 2hx8B1 SER 100 HA 0.03 0.13 0.45 -0.75 4.49 4.35 2hx8B1 SER 100 HB2 0.03 0.01 0.07 -0.04 3.95 4.03 2hx8B1 SER 100 HB3 0.03 0.02 0.10 -0.04 3.93 4.03 2hx8B1 LYS 101 H 0.09 0.43 -0.46 -0.55 8.42 7.93 2hx8B1 LYS 101 HA 0.04 0.10 0.66 -0.75 4.32 4.37 2hx8B1 LYS 101 HB2 0.09 0.15 0.04 -0.04 1.87 2.11 2hx8B1 LYS 101 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 2hx8B1 LYS 101 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 2hx8B1 LYS 101 HG3 0.07 -0.10 -0.01 -0.04 1.46 1.38 2hx8B1 LYS 101 HD2 0.12 -0.10 0.10 -0.04 1.69 1.77 2hx8B1 LYS 101 HD3 0.04 0.08 0.07 -0.04 1.68 1.84 2hx8B1 LYS 101 HE2 0.06 0.06 0.08 -0.04 2.99 3.14 2hx8B1 LYS 101 HE3 0.05 0.01 0.04 -0.04 2.99 3.05 2hx8B1 LEU 102 H 0.03 0.50 -0.30 -0.55 8.37 8.05 2hx8B1 LEU 102 HA -0.11 0.05 0.68 -0.75 4.35 4.22 2hx8B1 LEU 102 HB2 -0.03 0.14 0.04 -0.04 1.64 1.75 2hx8B1 LEU 102 HB3 -0.17 -0.07 -0.07 -0.04 1.64 1.29 2hx8B1 LEU 102 HG 0.02 0.03 -0.13 -0.04 1.64 1.52 2hx8B1 LEU 102 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 2hx8B1 LEU 102 HD23 -0.79 0.01 -0.25 -0.04 0.89 -0.19 2hx8B1 LYS 103 H 0.33 0.13 0.12 -0.55 8.42 8.45 2hx8B1 LYS 103 HA 0.08 0.17 0.71 -0.75 4.32 4.52 2hx8B1 LYS 103 HB2 0.13 -0.08 0.05 -0.04 1.87 1.92 2hx8B1 LYS 103 HB3 0.07 0.05 0.02 -0.04 1.79 1.89 2hx8B1 LYS 103 HG2 0.07 0.08 -0.19 -0.04 1.46 1.38 2hx8B1 LYS 103 HG3 0.13 0.03 -0.25 -0.04 1.46 1.33 2hx8B1 GLU 104 H 0.06 0.16 0.16 -0.55 8.60 8.43 2hx8B1 GLU 104 HA 0.06 0.03 0.48 -0.75 4.29 4.11 2hx8B1 GLY 105 H 0.04 0.13 0.20 -0.55 8.43 8.26 2hx8B1 GLY 105 HA2 0.01 -0.00 0.38 -0.51 4.01 3.88 2hx8B1 GLY 105 HA3 0.01 0.10 0.45 -0.51 4.01 4.05 2hx8B1 GLU 106 H 0.03 0.37 -0.45 -0.55 8.60 8.00 2hx8B1 GLU 106 HA -0.13 0.10 0.86 -0.75 4.29 4.37 2hx8B1 GLU 106 HB2 -0.06 0.03 0.03 -0.04 2.09 2.05 2hx8B1 GLU 106 HB3 -0.11 0.05 0.06 -0.04 1.99 1.95 2hx8B1 GLU 106 HG2 -0.35 -0.00 0.04 -0.04 2.34 1.98 2hx8B1 GLU 106 HG3 -0.95 0.07 -0.09 -0.04 2.34 1.33 2hx8B1 GLN 107 H -0.26 0.12 0.24 -0.55 8.47 8.02 2hx8B1 GLN 107 HA -0.11 0.22 0.96 -0.75 4.36 4.67 2hx8B1 GLN 107 HB2 -0.13 -0.13 0.19 -0.04 2.15 2.05 2hx8B1 GLN 107 HB3 -0.07 0.06 0.08 -0.04 2.02 2.04 2hx8B1 GLN 107 HG2 -0.08 0.03 -0.06 -0.04 2.40 2.25 2hx8B1 GLN 107 HG3 -0.06 0.01 0.04 -0.04 2.39 2.33 2hx8B1 GLN 107 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 2hx8B1 GLN 107 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.64 2hx8B1 TYR 108 H 0.05 0.35 0.32 -0.55 8.29 8.45 2hx8B1 TYR 108 HA 0.00 0.08 1.13 -0.75 4.56 5.01 2hx8B1 TYR 108 HB2 0.03 0.20 0.10 -0.04 3.06 3.34 2hx8B1 TYR 108 HB3 -0.00 0.06 -0.02 -0.04 2.98 2.98 2hx8B1 TYR 108 HD2 -0.01 0.06 -0.22 -0.04 7.15 6.94 2hx8B1 TYR 108 HE2 -0.00 0.08 -0.05 -0.04 6.85 6.84 2hx8B1 MET 109 H 0.14 0.69 0.28 -0.55 8.47 9.04 2hx8B1 MET 109 HA 0.05 0.20 1.09 -0.75 4.52 5.11 2hx8B1 MET 109 HB2 0.12 -0.04 -0.02 -0.04 2.15 2.17 2hx8B1 MET 109 HB3 0.08 0.13 -0.01 -0.04 2.03 2.19 2hx8B1 MET 109 HG2 -0.00 -0.17 -0.29 -0.04 2.63 2.13 2hx8B1 MET 109 HG3 -0.04 0.00 -0.03 -0.04 2.56 2.45 2hx8B1 MET 109 HE3 -0.11 0.03 -0.07 -0.04 2.10 1.91 2hx8B1 PHE 110 H -0.15 0.57 0.23 -0.55 8.34 8.44 2hx8B1 PHE 110 HA -0.70 0.41 1.07 -0.75 4.62 4.65 2hx8B1 PHE 110 HB2 -1.45 -0.00 0.01 -0.04 3.15 1.67 2hx8B1 PHE 110 HB3 -0.30 -0.07 -0.10 -0.04 3.06 2.55 2hx8B1 PHE 110 HD2 -0.17 0.00 -0.45 -0.04 7.28 6.62 2hx8B1 PHE 110 HE2 -0.26 0.02 -0.36 -0.04 7.38 6.75 2hx8B1 PHE 110 HZ 0.01 0.07 -0.50 -0.04 7.32 6.86 2hx8B1 PHE 111 H -0.78 0.46 0.33 -0.55 8.34 7.80 2hx8B1 PHE 111 HA 0.15 0.14 0.62 -0.75 4.62 4.77 2hx8B1 PHE 111 HB2 -0.02 0.11 0.02 -0.04 3.15 3.21 2hx8B1 PHE 111 HB3 -0.11 0.06 0.02 -0.04 3.06 2.99 2hx8B1 PHE 111 HD2 -0.10 0.00 -0.63 -0.04 7.28 6.52 2hx8B1 PHE 111 HE2 -0.08 0.01 -0.21 -0.04 7.38 7.06 2hx8B1 PHE 111 HZ -0.07 -0.03 -0.24 -0.04 7.32 6.94 2hx8B1 CYS 112 H 0.37 0.56 0.18 -0.55 8.50 9.06 2hx8B1 CYS 112 HA 0.25 0.17 0.66 -0.75 4.58 4.91 2hx8B1 CYS 112 HB2 -0.03 0.15 0.14 -0.04 2.97 3.18 2hx8B1 CYS 112 HB3 -0.03 -0.02 0.15 -0.04 2.97 3.03 2hx8B1 SER 113 H 0.15 0.18 -0.04 -0.55 8.46 8.20 2hx8B1 SER 113 HA 0.23 0.03 0.36 -0.75 4.49 4.35 2hx8B1 SER 113 HB2 0.09 0.04 0.03 -0.04 3.95 4.07 2hx8B1 SER 113 HB3 0.22 -0.07 -0.00 -0.04 3.93 4.03 2hx8B1 PRO 114 HA -0.45 0.13 0.56 -0.51 4.44 4.16 2hx8B1 PRO 114 HB2 -1.09 0.07 -0.05 -0.04 2.28 1.18 2hx8B1 PRO 114 HB3 -1.34 0.01 0.02 -0.04 2.02 0.67 2hx8B1 PRO 114 HG2 -0.43 0.06 0.01 -0.04 2.03 1.63 2hx8B1 PRO 114 HG3 -0.18 0.08 -0.09 -0.04 2.03 1.79 2hx8B1 PRO 114 HD2 0.00 -0.14 -0.02 -0.04 3.68 3.49 2hx8B1 PRO 114 HD3 -0.01 0.22 -0.03 -0.04 3.65 3.79 2hx8B1 HIS 115 H -0.14 0.14 -0.42 -0.55 8.41 7.44 2hx8B1 HIS 115 HA -0.06 0.23 0.65 -0.75 4.63 4.69 2hx8B1 HIS 115 HB2 -0.06 -0.02 0.00 -0.04 3.26 3.15 2hx8B1 HIS 115 HB3 -0.05 0.03 0.07 -0.04 3.20 3.20 2hx8B1 HIS 115 HD2 -0.05 0.05 -0.16 -0.04 6.97 6.76 2hx8B1 HIS 115 HE1 -0.07 0.13 -0.14 -0.04 7.75 7.62 2hx8B1 GLN 116 H -0.01 0.40 -0.13 -0.55 8.47 8.18 2hx8B1 GLN 116 HA 0.03 0.09 0.34 -0.75 4.36 4.06 2hx8B1 GLN 116 HB2 0.03 0.15 0.06 -0.04 2.15 2.34 2hx8B1 GLN 116 HB3 -0.11 0.01 0.04 -0.04 2.02 1.91 2hx8B1 GLN 116 HG2 -0.11 -0.01 -0.07 -0.04 2.40 2.16 2hx8B1 GLN 116 HG3 -0.50 -0.03 -0.12 -0.04 2.39 1.69 2hx8B1 GLN 116 HE21 -0.16 -0.02 -0.15 -0.04 6.97 6.60 2hx8B1 GLN 116 HE22 -0.21 -0.01 -0.14 -0.04 7.69 7.29 2hx8B1 GLY 117 H -0.05 0.20 -0.28 -0.55 8.43 7.76 2hx8B1 GLY 117 HA2 -0.06 0.07 0.41 -0.51 4.01 3.92 2hx8B1 GLY 117 HA3 -0.05 0.04 0.24 -0.51 4.01 3.74 2hx8B1 ALA 118 H 0.00 0.33 -0.47 -0.55 8.40 7.72 2hx8B1 ALA 118 HA -0.01 0.17 0.83 -0.75 4.34 4.57 2hx8B1 ALA 118 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 2hx8B1 GLY 119 H -0.02 0.32 -0.15 -0.55 8.43 8.04 2hx8B1 GLY 119 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2hx8B1 GLY 119 HA3 -0.01 0.21 0.88 -0.51 4.01 4.58 2hx8B1 MET 120 H -0.01 0.36 -0.01 -0.55 8.47 8.27 2hx8B1 MET 120 HA 0.01 0.07 0.54 -0.75 4.52 4.39 2hx8B1 MET 120 HB2 -0.08 -0.07 -0.08 -0.04 2.15 1.88 2hx8B1 MET 120 HB3 -0.66 -0.09 0.02 -0.04 2.03 1.26 2hx8B1 MET 120 HG2 -0.36 -0.09 -0.24 -0.04 2.63 1.90 2hx8B1 MET 120 HG3 -0.15 0.21 -0.15 -0.04 2.56 2.43 2hx8B1 MET 120 HE3 -1.52 -0.02 -0.23 -0.04 2.10 0.29 2hx8B1 LYS 121 H 0.13 0.59 0.34 -0.55 8.42 8.93 2hx8B1 LYS 121 HA -0.10 0.10 0.72 -0.75 4.32 4.29 2hx8B1 LYS 121 HB2 -0.09 0.05 0.14 -0.04 1.87 1.93 2hx8B1 LYS 121 HB3 0.02 0.01 -0.27 -0.04 1.79 1.51 2hx8B1 LYS 121 HG2 -0.03 0.06 -0.18 -0.04 1.46 1.27 2hx8B1 LYS 121 HG3 -0.08 -0.02 -0.23 -0.04 1.46 1.09 2hx8B1 LYS 121 HD2 -0.09 -0.06 -0.10 -0.04 1.69 1.41 2hx8B1 LYS 121 HD3 -0.07 0.04 -0.12 -0.04 1.68 1.50 2hx8B1 LYS 121 HE2 -0.03 -0.07 -0.05 -0.04 2.99 2.80 2hx8B1 LYS 121 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.81 2hx8B1 GLY 122 H -0.89 0.65 0.39 -0.55 8.43 8.03 2hx8B1 GLY 122 HA2 -0.20 0.10 0.55 -0.51 4.01 3.96 2hx8B1 GLY 122 HA3 -0.46 -0.02 0.28 -0.51 4.01 3.31 2hx8B1 THR 123 H 0.03 0.41 0.35 -0.55 8.28 8.52 2hx8B1 THR 123 HA 0.05 0.21 0.94 -0.75 4.39 4.83 2hx8B1 THR 123 HB 0.08 0.04 0.05 -0.04 4.32 4.45 2hx8B1 THR 123 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 2hx8B1 LEU 124 H 0.18 0.57 0.17 -0.55 8.37 8.75 2hx8B1 LEU 124 HA 0.18 0.27 0.73 -0.75 4.35 4.79 2hx8B1 LEU 124 HB2 0.36 -0.01 -0.21 -0.04 1.64 1.74 2hx8B1 LEU 124 HB3 0.20 -0.04 -0.14 -0.04 1.64 1.61 2hx8B1 LEU 124 HG 0.03 0.00 -0.22 -0.04 1.64 1.42 2hx8B1 LEU 124 HD13 0.28 -0.00 -0.25 -0.04 0.93 0.92 2hx8B1 LEU 124 HD23 -0.05 -0.00 -0.42 -0.04 0.89 0.39 2hx8B1 THR 125 H 0.05 0.47 0.19 -0.55 8.28 8.44 2hx8B1 THR 125 HA 0.11 0.14 0.99 -0.75 4.39 4.88 2hx8B1 THR 125 HB 0.05 -0.05 0.01 -0.04 4.32 4.29 2hx8B1 THR 125 HG23 0.05 0.07 -0.05 -0.04 1.22 1.25 2hx8B1 LEU 126 H 0.08 0.17 0.13 -0.55 8.37 8.20 2hx8B1 LEU 126 HA -0.02 0.25 0.78 -0.75 4.35 4.60 2hx8B1 LEU 126 HB2 0.05 -0.03 0.11 -0.04 1.64 1.72 2hx8B1 LEU 126 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.59 2hx8B1 LEU 126 HG 0.01 -0.06 -0.06 -0.04 1.64 1.49 2hx8B1 LEU 126 HD13 0.05 0.03 -0.20 -0.04 0.93 0.76 2hx8B1 LEU 126 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.76 2hx8B1 LYS 127 H -0.01 0.63 0.23 -0.55 8.42 8.72 2hx8B1 LYS 127 HA 0.01 0.24 0.55 -0.75 4.32 4.37 2hx8B1 LYS 127 HB2 0.01 0.06 -0.23 -0.04 1.87 1.67 2hx8B1 LYS 127 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 2hx8B1 LYS 127 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2hx8B1 LYS 127 HG3 0.01 0.04 0.04 -0.04 1.46 1.52