============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 7 1.000 26.107 2.141 11.986 -99.200 -91.000 PHE 11 1.000 18.887 -1.204 9.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8vA1 LEU 8 HA 0.00 -0.09 0.18 -0.75 4.35 3.70 2q8vA1 LEU 8 HB2 0.00 -0.02 -0.10 -0.04 1.64 1.49 2q8vA1 LEU 8 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 2q8vA1 LEU 8 HG 0.00 -0.02 0.02 -0.04 1.64 1.61 2q8vA1 LEU 8 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 2q8vA1 LEU 8 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 2q8vA1 ASN 9 H 0.01 0.08 0.09 -0.55 8.53 8.16 2q8vA1 ASN 9 HA 0.01 0.07 0.76 -0.75 4.76 4.84 2q8vA1 ASN 9 HB2 0.01 -0.00 0.12 -0.04 2.88 2.97 2q8vA1 ASN 9 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 2q8vA1 ASN 9 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2q8vA1 ASN 9 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2q8vA1 VAL 10 H 0.01 -0.08 0.22 -0.55 8.24 7.85 2q8vA1 VAL 10 HA 0.01 0.21 0.83 -0.75 4.13 4.42 2q8vA1 VAL 10 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 2q8vA1 VAL 10 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2q8vA1 VAL 10 HG23 0.01 0.03 -0.26 -0.04 0.95 0.69 2q8vA1 ASP 11 H 0.01 -0.05 0.17 -0.55 8.40 7.99 2q8vA1 ASP 11 HA 0.02 0.04 0.46 -0.75 4.63 4.40 2q8vA1 ASP 11 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 2q8vA1 ASP 11 HB3 0.03 0.13 0.05 -0.04 2.70 2.86 2q8vA1 LEU 12 H 0.02 0.09 0.17 -0.55 8.37 8.10 2q8vA1 LEU 12 HA 0.03 0.16 0.63 -0.75 4.35 4.41 2q8vA1 LEU 12 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 2q8vA1 LEU 12 HB3 0.03 -0.29 -0.12 -0.04 1.64 1.22 2q8vA1 LEU 12 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 2q8vA1 LEU 12 HD13 0.01 0.05 -0.03 -0.04 0.93 0.92 2q8vA1 LEU 12 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2q8vA1 SER 13 H 0.06 -0.11 0.16 -0.55 8.46 8.02 2q8vA1 SER 13 HA 0.08 0.31 -0.02 -0.75 4.49 4.10 2q8vA1 SER 13 HB2 0.08 0.13 0.08 -0.04 3.95 4.19 2q8vA1 SER 13 HB3 0.05 0.13 -0.01 -0.04 3.93 4.06 2q8vA1 PHE 14 H 0.11 -0.08 0.00 -0.55 8.34 7.82 2q8vA1 PHE 14 HA 0.05 -0.13 0.47 -0.75 4.62 4.27 2q8vA1 PHE 14 HB2 0.02 0.03 0.17 -0.04 3.15 3.33 2q8vA1 PHE 14 HB3 0.02 0.42 0.72 -0.04 3.06 4.17 2q8vA1 PHE 14 HD2 0.01 0.02 -0.16 -0.04 7.28 7.11 2q8vA1 PHE 14 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.31 2q8vA1 PHE 14 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 2q8vA1 GLU 15 H -0.28 -0.08 0.11 -0.55 8.60 7.81 2q8vA1 GLU 15 HA 0.07 0.05 0.48 -0.75 4.29 4.13 2q8vA1 GLU 15 HB2 0.09 0.02 0.11 -0.04 2.09 2.26 2q8vA1 GLU 15 HB3 0.12 0.07 0.34 -0.04 1.99 2.47 2q8vA1 GLU 15 HG2 0.13 -0.31 -0.49 -0.04 2.34 1.62 2q8vA1 GLU 15 HG3 0.09 -0.04 -0.08 -0.04 2.34 2.27 2q8vA1 GLN 16 H 0.07 0.13 -0.12 -0.55 8.47 8.00 2q8vA1 GLN 16 HA 0.03 0.30 0.91 -0.75 4.36 4.84 2q8vA1 GLN 16 HB2 0.04 -0.53 0.21 -0.04 2.15 1.83 2q8vA1 GLN 16 HB3 0.02 0.12 0.03 -0.04 2.02 2.15 2q8vA1 GLN 16 HG2 0.02 0.09 0.08 -0.04 2.40 2.55 2q8vA1 GLN 16 HG3 0.04 0.03 -0.01 -0.04 2.39 2.41 2q8vA1 GLN 16 HE21 0.02 0.11 -0.02 -0.04 6.97 7.03 2q8vA1 GLN 16 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 2q8vA1 GLU 17 H 0.02 -0.10 0.14 -0.55 8.60 8.11 2q8vA1 GLU 17 HA -0.01 0.23 0.57 -0.75 4.29 4.33 2q8vA1 GLU 17 HB2 0.04 -0.15 0.08 -0.04 2.09 2.02 2q8vA1 GLU 17 HB3 -0.05 -0.02 0.14 -0.04 1.99 2.02 2q8vA1 GLU 17 HG2 0.04 0.10 -0.00 -0.04 2.34 2.44 2q8vA1 GLU 17 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.33 2q8vA1 PHE 18 H -0.02 -0.28 -0.09 -0.55 8.34 7.40 2q8vA1 PHE 18 HA -0.16 0.17 0.55 -0.75 4.62 4.42 2q8vA1 PHE 18 HB2 -0.33 0.04 0.10 -0.04 3.15 2.92 2q8vA1 PHE 18 HB3 -0.18 -0.02 0.11 -0.04 3.06 2.94 2q8vA1 PHE 18 HD2 -0.09 0.04 -0.01 -0.04 7.28 7.18 2q8vA1 PHE 18 HE2 -0.04 0.04 -0.03 -0.04 7.38 7.32 2q8vA1 PHE 18 HZ -0.03 0.04 -0.03 -0.04 7.32 7.27 2q8vA1 GLN 19 H -0.00 0.15 -0.49 -0.55 8.47 7.58 2q8vA1 GLN 19 HA -0.37 0.05 0.41 -0.75 4.36 3.70 2q8vA1 GLN 19 HB2 -0.03 0.00 0.18 -0.04 2.15 2.27 2q8vA1 GLN 19 HB3 -0.07 0.02 -0.00 -0.04 2.02 1.93 2q8vA1 GLN 19 HG2 -0.05 -0.01 0.07 -0.04 2.40 2.37 2q8vA1 GLN 19 HG3 0.05 0.01 0.09 -0.04 2.39 2.50 2q8vA1 GLN 19 HE21 0.02 0.01 0.01 -0.04 6.97 6.98 2q8vA1 GLN 19 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2q8vA1 MET 20 H -0.09 0.29 -0.42 -0.55 8.47 7.71 2q8vA1 MET 20 HA -0.08 0.06 0.53 -0.75 4.52 4.27 2q8vA1 MET 20 HB2 -0.05 0.12 0.16 -0.04 2.15 2.33 2q8vA1 MET 20 HB3 -0.05 0.00 0.00 -0.04 2.03 1.95 2q8vA1 MET 20 HG2 -0.03 0.07 0.06 -0.04 2.63 2.69 2q8vA1 MET 20 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.52 2q8vA1 MET 20 HE3 -0.03 0.00 0.01 -0.04 2.10 2.05 2q8vA1 ARG 21 H -0.17 0.31 -0.24 -0.55 8.46 7.80 2q8vA1 ARG 21 HA -0.09 0.05 0.51 -0.75 4.34 4.05 2q8vA1 ARG 21 HB2 -0.25 0.11 0.14 -0.04 1.90 1.87 2q8vA1 ARG 21 HB3 -0.08 -0.02 0.05 -0.04 1.80 1.71 2q8vA1 ARG 21 HG2 -0.07 0.13 0.19 -0.04 1.67 1.88 2q8vA1 ARG 21 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.65 2q8vA1 ARG 21 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2q8vA1 ARG 21 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.09 2q8vA1 VAL 22 H -0.41 0.38 -0.09 -0.55 8.24 7.57 2q8vA1 VAL 22 HA -0.18 0.04 0.52 -0.75 4.13 3.75 2q8vA1 VAL 22 HB -0.30 0.12 0.15 -0.04 2.12 2.05 2q8vA1 VAL 22 HG13 -0.13 -0.00 -0.06 -0.04 0.97 0.74 2q8vA1 VAL 22 HG23 -0.70 0.04 0.03 -0.04 0.95 0.27 2q8vA1 MET 23 H -0.14 0.61 -0.05 -0.55 8.47 8.33 2q8vA1 MET 23 HA -0.07 0.01 0.48 -0.75 4.52 4.19 2q8vA1 MET 23 HB2 -0.08 0.10 0.19 -0.04 2.15 2.32 2q8vA1 MET 23 HB3 -0.05 0.01 -0.03 -0.04 2.03 1.92 2q8vA1 MET 23 HG2 -0.06 0.00 0.03 -0.04 2.63 2.57 2q8vA1 MET 23 HG3 -0.04 -0.00 0.01 -0.04 2.56 2.48 2q8vA1 MET 23 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 2q8vA1 GLU 24 H -0.08 0.54 -0.23 -0.55 8.60 8.29 2q8vA1 GLU 24 HA -0.04 -0.00 0.44 -0.75 4.29 3.94 2q8vA1 GLU 24 HB2 -0.06 0.18 0.24 -0.04 2.09 2.41 2q8vA1 GLU 24 HB3 -0.04 -0.04 0.00 -0.04 1.99 1.88 2q8vA1 GLU 24 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.26 2q8vA1 GLU 24 HG3 -0.04 0.05 0.08 -0.04 2.34 2.39 2q8vA1 GLU 25 H -0.06 0.51 -0.06 -0.55 8.60 8.44 2q8vA1 GLU 25 HA -0.03 0.02 0.38 -0.75 4.29 3.90 2q8vA1 GLU 25 HB2 -0.06 0.09 0.19 -0.04 2.09 2.27 2q8vA1 GLU 25 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.89 2q8vA1 GLU 25 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 2q8vA1 GLU 25 HG3 -0.04 0.06 0.10 -0.04 2.34 2.41 2q8vA1 GLN 26 H -0.05 0.60 -0.11 -0.55 8.47 8.36 2q8vA1 GLN 26 HA -0.03 0.01 0.36 -0.75 4.36 3.95 2q8vA1 GLN 26 HB2 -0.04 0.07 0.14 -0.04 2.15 2.28 2q8vA1 GLN 26 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.91 2q8vA1 GLN 26 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.30 2q8vA1 GLN 26 HG3 -0.05 0.20 0.07 -0.04 2.39 2.57 2q8vA1 GLN 26 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 2q8vA1 GLN 26 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 2q8vA1 VAL 27 H -0.03 0.64 -0.17 -0.55 8.24 8.13 2q8vA1 VAL 27 HA -0.02 -0.04 0.37 -0.75 4.13 3.69 2q8vA1 VAL 27 HB -0.03 0.12 0.17 -0.04 2.12 2.34 2q8vA1 VAL 27 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.84 2q8vA1 VAL 27 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 2q8vA1 SER 28 H -0.02 0.55 -0.16 -0.55 8.46 8.28 2q8vA1 SER 28 HA -0.01 0.01 0.43 -0.75 4.49 4.16 2q8vA1 SER 28 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.92 2q8vA1 SER 28 HB3 -0.02 0.07 0.12 -0.04 3.93 4.06 2q8vA1 ALA 29 H -0.02 0.35 -0.48 -0.55 8.40 7.71 2q8vA1 ALA 29 HA -0.01 0.12 0.84 -0.75 4.34 4.53 2q8vA1 ALA 29 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2q8vA1 MET 30 H -0.01 0.46 -0.24 -0.55 8.47 8.13 2q8vA1 MET 30 HA -0.01 -0.03 0.32 -0.75 4.52 4.04 2q8vA1 MET 30 HB2 -0.01 0.27 0.21 -0.04 2.15 2.57 2q8vA1 MET 30 HB3 -0.01 -0.10 -0.01 -0.04 2.03 1.87 2q8vA1 MET 30 HG2 -0.01 -0.09 -0.02 -0.04 2.63 2.46 2q8vA1 MET 30 HG3 -0.01 0.23 0.01 -0.04 2.56 2.74 2q8vA1 MET 30 HE3 -0.02 0.00 -0.16 -0.04 2.10 1.89 2q8vA1 SER 31 H -0.01 0.06 0.20 -0.55 8.46 8.17 2q8vA1 SER 31 HA -0.01 0.20 0.62 -0.75 4.49 4.55 2q8vA1 SER 31 HB2 -0.00 0.03 0.18 -0.04 3.95 4.11 2q8vA1 SER 31 HB3 -0.01 0.14 0.19 -0.04 3.93 4.21 2q8vA1 LEU 32 H -0.00 0.20 0.18 -0.55 8.37 8.20 2q8vA1 LEU 32 HA -0.01 0.14 0.43 -0.75 4.35 4.16 2q8vA1 LEU 32 HB2 -0.00 0.09 0.16 -0.04 1.64 1.84 2q8vA1 LEU 32 HB3 -0.00 -0.05 0.18 -0.04 1.64 1.72 2q8vA1 LEU 32 HG -0.00 -0.02 -0.22 -0.04 1.64 1.35 2q8vA1 LEU 32 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2q8vA1 LEU 32 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2q8vA1 GLN 33 H -0.00 0.10 -0.08 -0.55 8.47 7.94 2q8vA1 GLN 33 HA -0.00 0.11 0.38 -0.75 4.36 4.09 2q8vA1 GLN 33 HB2 -0.00 0.03 0.11 -0.04 2.15 2.24 2q8vA1 GLN 33 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.01 2q8vA1 GLN 33 HG2 -0.00 -0.01 -0.11 -0.04 2.40 2.23 2q8vA1 GLN 33 HG3 -0.00 0.03 0.03 -0.04 2.39 2.41 2q8vA1 GLN 33 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 2q8vA1 GLN 33 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 2q8vA1 GLU 34 H -0.01 0.06 -0.30 -0.55 8.60 7.81 2q8vA1 GLU 34 HA -0.01 0.07 0.41 -0.75 4.29 4.01 2q8vA1 GLU 34 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.12 2q8vA1 GLU 34 HB3 -0.01 0.03 0.13 -0.04 1.99 2.10 2q8vA1 GLU 34 HG2 -0.01 0.04 -0.18 -0.04 2.34 2.14 2q8vA1 GLU 34 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 2q8vA1 ALA 35 H -0.01 0.67 -0.05 -0.55 8.40 8.46 2q8vA1 ALA 35 HA -0.01 0.03 0.51 -0.75 4.34 4.12 2q8vA1 ALA 35 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2q8vA1 ARG 36 H -0.01 0.48 -0.26 -0.55 8.46 8.12 2q8vA1 ARG 36 HA -0.01 0.03 0.40 -0.75 4.34 4.01 2q8vA1 ARG 36 HB2 -0.00 0.14 0.21 -0.04 1.90 2.20 2q8vA1 ARG 36 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.70 2q8vA1 ARG 36 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.63 2q8vA1 ARG 36 HG3 -0.00 0.06 0.06 -0.04 1.67 1.74 2q8vA1 ARG 36 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.04 2q8vA1 ARG 36 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2q8vA1 GLU 37 H -0.01 0.46 -0.06 -0.55 8.60 8.45 2q8vA1 GLU 37 HA -0.00 0.06 0.56 -0.75 4.29 4.15 2q8vA1 GLU 37 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.12 2q8vA1 GLU 37 HB3 -0.00 0.04 0.12 -0.04 1.99 2.10 2q8vA1 GLU 37 HG2 -0.01 0.10 0.20 -0.04 2.34 2.59 2q8vA1 GLU 37 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 2q8vA1 LEU 38 H -0.01 0.48 -0.19 -0.55 8.37 8.11 2q8vA1 LEU 38 HA -0.01 0.03 0.58 -0.75 4.35 4.20 2q8vA1 LEU 38 HB2 -0.01 0.24 0.22 -0.04 1.64 2.04 2q8vA1 LEU 38 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 2q8vA1 LEU 38 HG -0.01 -0.04 0.04 -0.04 1.64 1.60 2q8vA1 LEU 38 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2q8vA1 LEU 38 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 2q8vA1 LEU 39 H -0.01 0.58 -0.09 -0.55 8.37 8.31 2q8vA1 LEU 39 HA -0.01 0.02 0.48 -0.75 4.35 4.09 2q8vA1 LEU 39 HB2 -0.01 0.26 0.20 -0.04 1.64 2.06 2q8vA1 LEU 39 HB3 -0.01 0.06 0.03 -0.04 1.64 1.69 2q8vA1 LEU 39 HG -0.01 -0.00 0.04 -0.04 1.64 1.63 2q8vA1 LEU 39 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2q8vA1 LEU 39 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.86 2q8vA1 LEU 40 H -0.01 0.36 -0.28 -0.55 8.37 7.90 2q8vA1 LEU 40 HA -0.00 0.05 0.53 -0.75 4.35 4.17 2q8vA1 LEU 40 HB2 -0.00 0.11 0.17 -0.04 1.64 1.88 2q8vA1 LEU 40 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.56 2q8vA1 LEU 40 HG -0.00 0.15 0.08 -0.04 1.64 1.83 2q8vA1 LEU 40 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2q8vA1 LEU 40 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 2q8vA1 GLN 41 H -0.00 0.55 -0.06 -0.55 8.47 8.41 2q8vA1 GLN 41 HA -0.00 0.02 0.52 -0.75 4.36 4.14 2q8vA1 GLN 41 HB2 -0.01 0.08 0.26 -0.04 2.15 2.45 2q8vA1 GLN 41 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.96 2q8vA1 GLN 41 HG2 -0.00 -0.05 0.07 -0.04 2.40 2.38 2q8vA1 GLN 41 HG3 -0.00 0.09 0.12 -0.04 2.39 2.55 2q8vA1 GLN 41 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.86 2q8vA1 GLN 41 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2q8vA1 ALA 42 H -0.01 0.69 -0.16 -0.55 8.40 8.38 2q8vA1 ALA 42 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 2q8vA1 ALA 42 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2q8vA1 SER 43 H -0.00 0.45 -0.26 -0.55 8.46 8.10 2q8vA1 SER 43 HA -0.00 -0.00 0.40 -0.75 4.49 4.13 2q8vA1 SER 43 HB2 -0.00 0.10 0.24 -0.04 3.95 4.25 2q8vA1 SER 43 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 2q8vA1 ARG 44 H -0.00 0.60 -0.10 -0.55 8.46 8.40 2q8vA1 ARG 44 HA -0.00 0.02 0.60 -0.75 4.34 4.20 2q8vA1 ARG 44 HB2 -0.00 -0.00 0.14 -0.04 1.90 1.99 2q8vA1 ARG 44 HB3 -0.00 0.16 0.21 -0.04 1.80 2.13 2q8vA1 ARG 44 HG2 -0.00 -0.01 -0.24 -0.04 1.67 1.38 2q8vA1 ARG 44 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.62 2q8vA1 ARG 44 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2q8vA1 ARG 44 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2q8vA1 LEU 45 H -0.00 0.58 -0.09 -0.55 8.37 8.31 2q8vA1 LEU 45 HA -0.00 -0.01 0.46 -0.75 4.35 4.04 2q8vA1 LEU 45 HB2 -0.00 0.18 0.18 -0.04 1.64 1.95 2q8vA1 LEU 45 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.61 2q8vA1 LEU 45 HG -0.00 0.00 0.03 -0.04 1.64 1.63 2q8vA1 LEU 45 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2q8vA1 LEU 45 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 2q8vA1 LEU 46 H -0.00 0.58 -0.20 -0.55 8.37 8.20 2q8vA1 LEU 46 HA -0.00 0.00 0.49 -0.75 4.35 4.09 2q8vA1 LEU 46 HB2 -0.00 0.17 0.22 -0.04 1.64 1.98 2q8vA1 LEU 46 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.57 2q8vA1 LEU 46 HG -0.00 0.14 0.05 -0.04 1.64 1.79 2q8vA1 LEU 46 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 2q8vA1 LEU 46 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 2q8vA1 MET 47 H -0.00 0.44 -0.11 -0.55 8.47 8.26 2q8vA1 MET 47 HA -0.00 0.01 0.51 -0.75 4.52 4.28 2q8vA1 MET 47 HB2 -0.00 0.14 0.18 -0.04 2.15 2.43 2q8vA1 MET 47 HB3 -0.00 -0.05 0.06 -0.04 2.03 1.99 2q8vA1 MET 47 HG2 -0.00 -0.05 0.06 -0.04 2.63 2.60 2q8vA1 MET 47 HG3 -0.00 0.20 0.16 -0.04 2.56 2.87 2q8vA1 MET 47 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 2q8vA1 MET 48 H -0.00 0.49 -0.15 -0.55 8.47 8.27 2q8vA1 MET 48 HA -0.00 0.01 0.48 -0.75 4.52 4.25 2q8vA1 MET 48 HB2 -0.00 0.11 0.19 -0.04 2.15 2.40 2q8vA1 MET 48 HB3 -0.00 -0.05 0.04 -0.04 2.03 1.98 2q8vA1 MET 48 HG2 -0.00 -0.04 0.04 -0.04 2.63 2.59 2q8vA1 MET 48 HG3 -0.00 0.15 0.05 -0.04 2.56 2.72 2q8vA1 MET 48 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.05 2q8vA1 LYS 49 H -0.00 0.56 -0.16 -0.55 8.42 8.27 2q8vA1 LYS 49 HA 0.00 -0.00 0.60 -0.75 4.32 4.16 2q8vA1 LYS 49 HB2 0.00 0.15 0.17 -0.04 1.87 2.16 2q8vA1 LYS 49 HB3 0.00 -0.05 0.07 -0.04 1.79 1.76 2q8vA1 LYS 49 HG2 0.00 -0.07 0.03 -0.04 1.46 1.38 2q8vA1 LYS 49 HG3 -0.00 0.30 0.11 -0.04 1.46 1.83 2q8vA1 LYS 49 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2q8vA1 LYS 49 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2q8vA1 LYS 49 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2q8vA1 LYS 49 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2q8vA1 ASP 50 H 0.00 0.47 -0.11 -0.55 8.40 8.21 2q8vA1 ASP 50 HA 0.00 0.02 0.51 -0.75 4.63 4.41 2q8vA1 ASP 50 HB2 0.00 0.18 0.19 -0.04 2.71 3.04 2q8vA1 ASP 50 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 2q8vA1 ASN 51 H 0.00 0.46 -0.19 -0.55 8.53 8.25 2q8vA1 ASN 51 HA 0.00 0.02 0.52 -0.75 4.76 4.54 2q8vA1 ASN 51 HB2 0.00 0.18 0.18 -0.04 2.88 3.20 2q8vA1 ASN 51 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 2q8vA1 ASN 51 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 2q8vA1 ASN 51 HD22 0.00 -0.02 0.02 -0.04 7.74 7.69 2q8vA1 VAL 52 H 0.00 0.45 -0.09 -0.55 8.24 8.06 2q8vA1 VAL 52 HA 0.00 0.01 0.47 -0.75 4.13 3.86 2q8vA1 VAL 52 HB 0.00 0.11 0.21 -0.04 2.12 2.40 2q8vA1 VAL 52 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2q8vA1 VAL 52 HG23 0.00 0.06 0.06 -0.04 0.95 1.03 2q8vA1 ILE 53 H 0.00 0.64 -0.11 -0.55 8.25 8.23 2q8vA1 ILE 53 HA 0.00 -0.00 0.45 -0.75 4.18 3.88 2q8vA1 ILE 53 HB 0.00 0.12 0.20 -0.04 1.89 2.18 2q8vA1 ILE 53 HG12 0.00 -0.04 0.04 -0.04 1.49 1.45 2q8vA1 ILE 53 HG13 0.00 0.06 0.08 -0.04 1.21 1.31 2q8vA1 ILE 53 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2q8vA1 ILE 53 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 2q8vA1 ARG 54 H 0.00 0.56 -0.14 -0.55 8.46 8.33 2q8vA1 ARG 54 HA 0.00 0.01 0.44 -0.75 4.34 4.04 2q8vA1 ARG 54 HB2 0.00 0.06 0.14 -0.04 1.90 2.07 2q8vA1 ARG 54 HB3 0.00 0.09 0.17 -0.04 1.80 2.03 2q8vA1 ARG 54 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.51 2q8vA1 ARG 54 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 2q8vA1 ARG 54 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 2q8vA1 ARG 54 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2q8vA1 SER 55 H 0.00 0.49 -0.22 -0.55 8.46 8.18 2q8vA1 SER 55 HA 0.00 0.02 0.47 -0.75 4.49 4.23 2q8vA1 SER 55 HB2 0.00 0.12 0.16 -0.04 3.95 4.19 2q8vA1 SER 55 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 2q8vA1 LEU 56 H 0.00 0.47 -0.09 -0.55 8.37 8.20 2q8vA1 LEU 56 HA 0.00 0.02 0.44 -0.75 4.35 4.06 2q8vA1 LEU 56 HB2 0.00 0.06 0.15 -0.04 1.64 1.81 2q8vA1 LEU 56 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 2q8vA1 LEU 56 HG 0.00 0.22 0.11 -0.04 1.64 1.93 2q8vA1 LEU 56 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 2q8vA1 LEU 56 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2q8vA1 VAL 57 H 0.00 0.47 -0.21 -0.55 8.24 7.95 2q8vA1 VAL 57 HA 0.00 0.07 0.38 -0.75 4.13 3.83 2q8vA1 VAL 57 HB 0.00 0.08 0.11 -0.04 2.12 2.28 2q8vA1 VAL 57 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 2q8vA1 VAL 57 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 2q8vA1 LYS 58 H 0.00 0.50 -0.18 -0.55 8.42 8.19 2q8vA1 LYS 58 HA 0.00 -0.03 0.43 -0.75 4.32 3.97 2q8vA1 LYS 58 HB2 0.00 0.14 0.27 -0.04 1.87 2.24 2q8vA1 LYS 58 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.72 2q8vA1 LYS 58 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 2q8vA1 LYS 58 HG3 0.00 -0.05 0.09 -0.04 1.46 1.46 2q8vA1 LYS 58 HD2 0.00 -0.05 0.02 -0.04 1.69 1.61 2q8vA1 LYS 58 HD3 0.00 0.31 0.03 -0.04 1.68 1.98 2q8vA1 LYS 58 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 2q8vA1 LYS 58 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2q8vA1 ARG 59 H 0.00 0.50 -0.34 -0.55 8.46 8.07 2q8vA1 ARG 59 HA 0.00 -0.02 0.61 -0.75 4.34 4.18 2q8vA1 ARG 59 HB2 0.00 0.20 0.24 -0.04 1.90 2.30 2q8vA1 ARG 59 HB3 0.00 -0.10 0.17 -0.04 1.80 1.83 2q8vA1 ARG 59 HG2 0.00 -0.07 0.02 -0.04 1.67 1.58 2q8vA1 ARG 59 HG3 0.00 0.16 0.09 -0.04 1.67 1.88 2q8vA1 ARG 59 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 2q8vA1 ARG 59 HD3 0.00 -0.05 0.00 -0.04 3.22 3.14 2q8vA1 ALA 60 H 0.00 0.58 -0.75 -0.55 8.40 7.68 2q8vA1 ALA 60 HA 0.00 0.11 0.37 -0.75 4.34 4.06 2q8vA1 ALA 60 HB3 0.00 0.00 0.09 -0.04 1.41 1.46