============================================================================= 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. PHE 21 1.000 -1.459 -2.135 -2.426 -99.200 -91.000 TYR 30 0.840 -1.984 -12.331 0.832 -99.200 -91.000 HIS 33 0.900 -2.991 -12.423 6.387 -99.200 -91.000 PHE 34 1.000 -1.035 -5.562 2.976 -99.200 -91.000 HIS 35 0.900 -7.603 -2.829 7.795 -99.200 -91.000 PHE 39 1.000 1.797 -2.555 7.600 -99.200 -91.000 HIS 63 0.900 -1.615 -13.993 -4.473 -99.200 -91.000 TYR 84 0.840 -2.159 19.514 -4.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x40A2 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.58 1x40A2 GLY 1 HA3 -0.00 -0.08 0.20 -0.51 4.01 3.61 1x40A2 SER 2 H -0.00 0.18 0.05 -0.55 8.46 8.14 1x40A2 SER 2 HA -0.00 0.14 0.68 -0.75 4.49 4.56 1x40A2 SER 2 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 1x40A2 SER 2 HB3 -0.00 0.05 -0.18 -0.04 3.93 3.76 1x40A2 SER 3 H -0.00 0.31 0.13 -0.55 8.46 8.35 1x40A2 SER 3 HA -0.00 0.13 0.60 -0.75 4.49 4.46 1x40A2 SER 3 HB2 -0.00 0.03 -0.15 -0.04 3.95 3.79 1x40A2 SER 3 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.92 1x40A2 GLY 4 H -0.00 0.12 0.11 -0.55 8.43 8.11 1x40A2 GLY 4 HA2 -0.00 0.05 0.44 -0.51 4.01 3.99 1x40A2 GLY 4 HA3 -0.00 0.01 0.39 -0.51 4.01 3.90 1x40A2 SER 5 H 0.00 0.34 0.41 -0.55 8.46 8.66 1x40A2 SER 5 HA 0.00 0.01 0.43 -0.75 4.49 4.18 1x40A2 SER 5 HB2 0.00 0.09 -0.34 -0.04 3.95 3.66 1x40A2 SER 5 HB3 0.00 0.11 -0.10 -0.04 3.93 3.90 1x40A2 SER 6 H 0.00 0.07 0.15 -0.55 8.46 8.13 1x40A2 SER 6 HA 0.00 0.01 0.40 -0.75 4.49 4.15 1x40A2 SER 6 HB2 0.00 -0.05 0.16 -0.04 3.95 4.03 1x40A2 SER 6 HB3 0.00 0.08 0.02 -0.04 3.93 4.00 1x40A2 GLY 7 H 0.01 0.06 0.11 -0.55 8.43 8.07 1x40A2 GLY 7 HA2 0.01 0.23 0.88 -0.51 4.01 4.61 1x40A2 GLY 7 HA3 0.01 -0.10 0.42 -0.51 4.01 3.82 1x40A2 MET 8 H 0.01 0.03 0.11 -0.55 8.47 8.07 1x40A2 MET 8 HA 0.01 0.06 0.31 -0.75 4.52 4.15 1x40A2 MET 8 HB2 0.01 0.00 -0.03 -0.04 2.15 2.10 1x40A2 MET 8 HB3 0.01 -0.05 0.03 -0.04 2.03 1.98 1x40A2 MET 8 HG2 0.01 0.04 0.08 -0.04 2.63 2.73 1x40A2 MET 8 HG3 0.02 -0.02 0.10 -0.04 2.56 2.61 1x40A2 MET 8 HE3 0.02 0.00 0.04 -0.04 2.10 2.12 1x40A2 SER 9 H 0.01 0.06 0.13 -0.55 8.46 8.11 1x40A2 SER 9 HA 0.01 0.16 0.48 -0.75 4.49 4.37 1x40A2 SER 9 HB2 0.01 0.03 0.13 -0.04 3.95 4.07 1x40A2 SER 9 HB3 0.01 -0.08 0.19 -0.04 3.93 4.00 1x40A2 SER 10 H 0.01 0.08 0.00 -0.55 8.46 8.01 1x40A2 SER 10 HA 0.01 0.20 0.84 -0.75 4.49 4.79 1x40A2 SER 10 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1x40A2 SER 10 HB3 0.01 0.10 -0.11 -0.04 3.93 3.89 1x40A2 VAL 11 H 0.02 0.20 0.01 -0.55 8.24 7.91 1x40A2 VAL 11 HA 0.02 -0.02 0.46 -0.75 4.13 3.83 1x40A2 VAL 11 HB 0.02 -0.00 0.02 -0.04 2.12 2.12 1x40A2 VAL 11 HG13 0.03 0.01 0.02 -0.04 0.97 0.98 1x40A2 VAL 11 HG23 0.03 -0.00 -0.20 -0.04 0.95 0.74 1x40A2 SER 12 H 0.02 0.10 0.24 -0.55 8.46 8.27 1x40A2 SER 12 HA 0.01 0.15 0.55 -0.75 4.49 4.45 1x40A2 SER 12 HB2 0.00 -0.01 0.03 -0.04 3.95 3.94 1x40A2 SER 12 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 1x40A2 GLU 13 H 0.02 0.15 0.13 -0.55 8.60 8.36 1x40A2 GLU 13 HA 0.02 0.23 0.66 -0.75 4.29 4.45 1x40A2 GLU 13 HB2 -0.00 -0.05 -0.02 -0.04 2.09 1.98 1x40A2 GLU 13 HB3 -0.00 -0.11 0.09 -0.04 1.99 1.92 1x40A2 GLU 13 HG2 -0.05 0.05 0.13 -0.04 2.34 2.43 1x40A2 GLU 13 HG3 -0.02 0.17 -0.23 -0.04 2.34 2.22 1x40A2 VAL 14 H 0.04 0.21 0.12 -0.55 8.24 8.07 1x40A2 VAL 14 HA 0.04 0.07 0.32 -0.75 4.13 3.81 1x40A2 VAL 14 HB 0.07 0.06 0.10 -0.04 2.12 2.31 1x40A2 VAL 14 HG13 0.02 -0.04 0.01 -0.04 0.97 0.92 1x40A2 VAL 14 HG23 0.03 0.01 -0.03 -0.04 0.95 0.91 1x40A2 ASN 15 H 0.01 -0.06 -0.46 -0.55 8.53 7.48 1x40A2 ASN 15 HA -0.00 -0.02 0.32 -0.75 4.76 4.31 1x40A2 ASN 15 HB2 -0.00 0.04 0.06 -0.04 2.88 2.93 1x40A2 ASN 15 HB3 0.01 0.01 -0.03 -0.04 2.79 2.73 1x40A2 ASN 15 HD21 0.00 0.08 0.00 -0.04 7.03 7.08 1x40A2 ASN 15 HD22 0.01 -0.11 -0.03 -0.04 7.74 7.57 1x40A2 VAL 16 H -0.00 0.03 0.23 -0.55 8.24 7.96 1x40A2 VAL 16 HA 0.02 0.19 0.91 -0.75 4.13 4.50 1x40A2 VAL 16 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 1x40A2 VAL 16 HG13 0.02 0.10 -0.11 -0.04 0.97 0.94 1x40A2 VAL 16 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.90 1x40A2 ASP 17 H 0.03 0.17 0.17 -0.55 8.40 8.23 1x40A2 ASP 17 HA 0.05 0.12 0.50 -0.75 4.63 4.54 1x40A2 ASP 17 HB2 0.04 0.09 0.19 -0.04 2.71 2.99 1x40A2 ASP 17 HB3 0.04 -0.17 0.11 -0.04 2.70 2.64 1x40A2 ILE 18 H 0.05 0.84 0.47 -0.55 8.25 9.06 1x40A2 ILE 18 HA 0.01 0.05 0.28 -0.75 4.18 3.77 1x40A2 ILE 18 HB 0.02 0.08 -0.42 -0.04 1.89 1.53 1x40A2 ILE 18 HG12 -0.20 0.10 -0.13 -0.04 1.49 1.21 1x40A2 ILE 18 HG13 -0.33 -0.10 -0.14 -0.04 1.21 0.60 1x40A2 ILE 18 HG23 -0.18 0.03 0.01 -0.04 0.93 0.75 1x40A2 ILE 18 HD13 -0.25 0.02 -0.22 -0.04 0.88 0.38 1x40A2 LYS 19 H -0.00 0.15 -0.11 -0.55 8.42 7.90 1x40A2 LYS 19 HA -0.07 0.06 0.41 -0.75 4.32 3.96 1x40A2 LYS 19 HB2 0.00 0.08 0.12 -0.04 1.87 2.02 1x40A2 LYS 19 HB3 0.02 -0.04 0.11 -0.04 1.79 1.83 1x40A2 LYS 19 HG2 0.01 0.09 -0.04 -0.04 1.46 1.48 1x40A2 LYS 19 HG3 -0.02 -0.04 -0.31 -0.04 1.46 1.05 1x40A2 LYS 19 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 1x40A2 LYS 19 HD3 -0.02 -0.05 0.07 -0.04 1.68 1.63 1x40A2 LYS 19 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 1x40A2 LYS 19 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1x40A2 ASP 20 H 0.02 0.09 -0.20 -0.55 8.40 7.77 1x40A2 ASP 20 HA -0.01 0.06 0.32 -0.75 4.63 4.25 1x40A2 ASP 20 HB2 0.02 -0.07 0.11 -0.04 2.71 2.73 1x40A2 ASP 20 HB3 0.04 0.10 -0.02 -0.04 2.70 2.78 1x40A2 PHE 21 H 0.11 0.25 -0.56 -0.55 8.34 7.59 1x40A2 PHE 21 HA -0.06 0.08 0.38 -0.75 4.62 4.27 1x40A2 PHE 21 HB2 -0.08 -0.04 0.02 -0.04 3.15 3.01 1x40A2 PHE 21 HB3 -0.14 0.09 0.10 -0.04 3.06 3.07 1x40A2 PHE 21 HD2 -0.22 0.02 -0.06 -0.04 7.28 6.99 1x40A2 PHE 21 HE2 -0.20 -0.03 -0.08 -0.04 7.38 7.03 1x40A2 PHE 21 HZ -0.04 0.10 -0.02 -0.04 7.32 7.32 1x40A2 LEU 22 H -0.14 0.41 -0.23 -0.55 8.37 7.87 1x40A2 LEU 22 HA -0.61 0.14 0.52 -0.75 4.35 3.65 1x40A2 LEU 22 HB2 -0.16 0.06 0.18 -0.04 1.64 1.68 1x40A2 LEU 22 HB3 -0.17 -0.22 -0.49 -0.04 1.64 0.72 1x40A2 LEU 22 HG -0.29 0.22 -0.07 -0.04 1.64 1.46 1x40A2 LEU 22 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.54 1x40A2 LEU 22 HD23 -0.46 0.02 -0.17 -0.04 0.89 0.24 1x40A2 MET 23 H -0.11 0.74 0.17 -0.55 8.47 8.72 1x40A2 MET 23 HA -0.08 -0.12 0.37 -0.75 4.52 3.94 1x40A2 MET 23 HB2 -0.05 0.07 0.04 -0.04 2.15 2.17 1x40A2 MET 23 HB3 -0.04 0.06 -0.02 -0.04 2.03 1.99 1x40A2 MET 23 HG2 -0.05 -0.09 0.05 -0.04 2.63 2.51 1x40A2 MET 23 HG3 -0.04 0.02 0.00 -0.04 2.56 2.50 1x40A2 MET 23 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.01 1x40A2 SER 24 H -0.11 0.32 -0.64 -0.55 8.46 7.48 1x40A2 SER 24 HA -0.05 0.02 0.34 -0.75 4.49 4.05 1x40A2 SER 24 HB2 -0.10 0.13 0.03 -0.04 3.95 3.97 1x40A2 SER 24 HB3 -0.05 -0.02 -0.04 -0.04 3.93 3.78 1x40A2 ILE 25 H -0.19 0.44 -0.22 -0.55 8.25 7.73 1x40A2 ILE 25 HA -0.06 0.17 0.76 -0.75 4.18 4.29 1x40A2 ILE 25 HB -0.07 -0.06 0.07 -0.04 1.89 1.79 1x40A2 ILE 25 HG12 -0.41 0.23 0.21 -0.04 1.49 1.47 1x40A2 ILE 25 HG13 -0.24 -0.13 0.01 -0.04 1.21 0.81 1x40A2 ILE 25 HG23 -0.09 0.03 -0.02 -0.04 0.93 0.80 1x40A2 ILE 25 HD13 -0.34 -0.01 -0.08 -0.04 0.88 0.41 1x40A2 ASN 26 H -0.09 0.34 -0.43 -0.55 8.53 7.80 1x40A2 ASN 26 HA -0.06 -0.03 0.31 -0.75 4.76 4.23 1x40A2 ASN 26 HB2 -0.03 0.06 -0.30 -0.04 2.88 2.56 1x40A2 ASN 26 HB3 -0.02 0.11 0.28 -0.04 2.79 3.11 1x40A2 ASN 26 HD21 -0.03 0.12 0.04 -0.04 7.03 7.12 1x40A2 ASN 26 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.66 1x40A2 LEU 27 H -0.13 0.41 -0.29 -0.55 8.37 7.81 1x40A2 LEU 27 HA -0.17 0.26 0.83 -0.75 4.35 4.52 1x40A2 LEU 27 HB2 -0.14 0.09 -0.05 -0.04 1.64 1.49 1x40A2 LEU 27 HB3 0.07 -0.09 0.09 -0.04 1.64 1.66 1x40A2 LEU 27 HG 0.04 0.03 -0.07 -0.04 1.64 1.59 1x40A2 LEU 27 HD13 -0.34 -0.03 -0.00 -0.04 0.93 0.52 1x40A2 LEU 27 HD23 0.01 0.03 -0.36 -0.04 0.89 0.53 1x40A2 GLU 28 H -0.10 0.21 -0.29 -0.55 8.60 7.88 1x40A2 GLU 28 HA -0.07 0.04 0.33 -0.75 4.29 3.83 1x40A2 GLU 28 HB2 -0.04 0.03 0.08 -0.04 2.09 2.12 1x40A2 GLU 28 HB3 -0.06 -0.00 0.06 -0.04 1.99 1.95 1x40A2 GLU 28 HG2 -0.04 0.09 -0.05 -0.04 2.34 2.29 1x40A2 GLU 28 HG3 -0.07 -0.06 -0.14 -0.04 2.34 2.03 1x40A2 GLN 29 H -0.15 0.09 -0.90 -0.55 8.47 6.96 1x40A2 GLN 29 HA -0.10 0.08 0.31 -0.75 4.36 3.90 1x40A2 GLN 29 HB2 -0.29 0.04 0.03 -0.04 2.15 1.88 1x40A2 GLN 29 HB3 -0.22 0.03 0.01 -0.04 2.02 1.81 1x40A2 GLN 29 HG2 -0.51 -0.06 -0.07 -0.04 2.40 1.73 1x40A2 GLN 29 HG3 -1.25 0.01 -0.23 -0.04 2.39 0.89 1x40A2 GLN 29 HE21 -0.93 -0.03 -0.01 -0.04 6.97 5.95 1x40A2 GLN 29 HE22 -0.65 0.01 -0.01 -0.04 7.69 7.00 1x40A2 TYR 30 H -0.05 0.68 -0.29 -0.55 8.29 8.08 1x40A2 TYR 30 HA -0.04 0.14 0.65 -0.75 4.56 4.56 1x40A2 TYR 30 HB2 0.18 0.13 0.02 -0.04 3.06 3.35 1x40A2 TYR 30 HB3 0.17 -0.04 0.04 -0.04 2.98 3.10 1x40A2 TYR 30 HD2 -0.41 0.04 -0.01 -0.04 7.15 6.73 1x40A2 TYR 30 HE2 -0.34 -0.01 -0.05 -0.04 6.85 6.41 1x40A2 LEU 31 H 0.11 0.40 -0.36 -0.55 8.37 7.98 1x40A2 LEU 31 HA 0.08 -0.01 0.29 -0.75 4.35 3.96 1x40A2 LEU 31 HB2 -0.01 -0.07 0.20 -0.04 1.64 1.72 1x40A2 LEU 31 HB3 0.05 0.07 0.14 -0.04 1.64 1.86 1x40A2 LEU 31 HG -0.09 0.02 -0.22 -0.04 1.64 1.31 1x40A2 LEU 31 HD13 -0.23 -0.03 -0.01 -0.04 0.93 0.63 1x40A2 LEU 31 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1x40A2 LEU 32 H 0.17 0.22 -0.29 -0.55 8.37 7.93 1x40A2 LEU 32 HA 0.18 0.01 0.36 -0.75 4.35 4.15 1x40A2 LEU 32 HB2 0.12 0.02 0.08 -0.04 1.64 1.83 1x40A2 LEU 32 HB3 0.13 0.05 0.00 -0.04 1.64 1.79 1x40A2 LEU 32 HG 0.04 0.03 -0.00 -0.04 1.64 1.67 1x40A2 LEU 32 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1x40A2 LEU 32 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 1x40A2 HIS 33 H 0.51 0.13 -0.25 -0.55 8.41 8.25 1x40A2 HIS 33 HA 0.08 0.06 0.35 -0.75 4.63 4.37 1x40A2 HIS 33 HB2 0.15 0.11 0.14 -0.04 3.26 3.63 1x40A2 HIS 33 HB3 -0.01 -0.00 -0.07 -0.04 3.20 3.07 1x40A2 HIS 33 HD2 0.06 0.14 -0.25 -0.04 6.97 6.87 1x40A2 HIS 33 HE1 0.06 0.01 -0.00 -0.04 7.75 7.78 1x40A2 PHE 34 H 0.48 0.50 -0.18 -0.55 8.34 8.59 1x40A2 PHE 34 HA 0.43 0.01 0.35 -0.75 4.62 4.65 1x40A2 PHE 34 HB2 0.07 0.11 0.15 -0.04 3.15 3.44 1x40A2 PHE 34 HB3 0.21 0.05 -0.02 -0.04 3.06 3.26 1x40A2 PHE 34 HD2 0.04 0.09 -0.22 -0.04 7.28 7.15 1x40A2 PHE 34 HE2 -0.05 -0.02 -0.11 -0.04 7.38 7.17 1x40A2 PHE 34 HZ 0.05 -0.01 -0.10 -0.04 7.32 7.23 1x40A2 HIS 35 H 0.26 0.59 0.02 -0.55 8.41 8.73 1x40A2 HIS 35 HA 0.13 -0.03 0.33 -0.75 4.63 4.31 1x40A2 HIS 35 HB2 0.12 0.10 0.19 -0.04 3.26 3.63 1x40A2 HIS 35 HB3 0.06 0.01 -0.02 -0.04 3.20 3.21 1x40A2 HIS 35 HD2 0.11 0.04 -0.11 -0.04 6.97 6.97 1x40A2 HIS 35 HE1 0.05 -0.04 0.02 -0.04 7.75 7.73 1x40A2 GLU 36 H 0.18 0.60 0.01 -0.55 8.60 8.85 1x40A2 GLU 36 HA 0.02 -0.04 0.34 -0.75 4.29 3.86 1x40A2 GLU 36 HB2 0.02 0.13 0.12 -0.04 2.09 2.32 1x40A2 GLU 36 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 1x40A2 GLU 36 HG2 0.06 -0.05 0.10 -0.04 2.34 2.40 1x40A2 GLU 36 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1x40A2 SER 37 H 0.06 0.42 -0.45 -0.55 8.46 7.94 1x40A2 SER 37 HA -0.09 -0.00 0.46 -0.75 4.49 4.10 1x40A2 SER 37 HB2 0.10 0.10 0.14 -0.04 3.95 4.25 1x40A2 SER 37 HB3 -0.05 0.04 0.08 -0.04 3.93 3.95 1x40A2 GLY 38 H -0.15 0.43 -0.09 -0.55 8.43 8.07 1x40A2 GLY 38 HA2 -0.14 -0.01 0.29 -0.51 4.01 3.64 1x40A2 GLY 38 HA3 -0.35 0.14 0.97 -0.51 4.01 4.27 1x40A2 PHE 39 H 0.05 0.39 0.08 -0.55 8.34 8.31 1x40A2 PHE 39 HA 0.10 0.11 0.92 -0.75 4.62 5.01 1x40A2 PHE 39 HB2 0.32 -0.09 -0.03 -0.04 3.15 3.32 1x40A2 PHE 39 HB3 0.19 -0.02 -0.13 -0.04 3.06 3.06 1x40A2 PHE 39 HD2 0.09 -0.00 -0.05 -0.04 7.28 7.27 1x40A2 PHE 39 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.29 1x40A2 PHE 39 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.16 1x40A2 THR 40 H 0.18 0.19 0.06 -0.55 8.28 8.17 1x40A2 THR 40 HA 0.36 0.15 0.68 -0.75 4.39 4.82 1x40A2 THR 40 HB 0.12 -0.02 0.04 -0.04 4.32 4.42 1x40A2 THR 40 HG23 0.06 0.03 -0.06 -0.04 1.22 1.21 1x40A2 THR 41 H 0.11 0.09 0.10 -0.55 8.28 8.04 1x40A2 THR 41 HA 0.04 0.09 0.96 -0.75 4.39 4.73 1x40A2 THR 41 HB 0.01 0.15 0.13 -0.04 4.32 4.57 1x40A2 THR 41 HG23 0.04 0.01 -0.19 -0.04 1.22 1.05 1x40A2 VAL 42 H -0.05 0.53 0.17 -0.55 8.24 8.34 1x40A2 VAL 42 HA -0.28 0.14 0.41 -0.75 4.13 3.64 1x40A2 VAL 42 HB -0.13 -0.04 0.09 -0.04 2.12 2.00 1x40A2 VAL 42 HG13 -0.37 0.02 -0.03 -0.04 0.97 0.55 1x40A2 VAL 42 HG23 -0.23 0.01 -0.04 -0.04 0.95 0.65 1x40A2 LYS 43 H -0.04 0.07 -0.08 -0.55 8.42 7.81 1x40A2 LYS 43 HA -0.04 0.16 0.34 -0.75 4.32 4.03 1x40A2 LYS 43 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.89 1x40A2 LYS 43 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.70 1x40A2 LYS 43 HG2 0.00 0.02 -0.02 -0.04 1.46 1.41 1x40A2 LYS 43 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1x40A2 LYS 43 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 1x40A2 LYS 43 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 1x40A2 LYS 43 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 1x40A2 LYS 43 HE3 -0.01 -0.11 0.01 -0.04 2.99 2.84 1x40A2 ASP 44 H 0.03 0.08 -0.71 -0.55 8.40 7.25 1x40A2 ASP 44 HA 0.11 0.13 0.50 -0.75 4.63 4.62 1x40A2 ASP 44 HB2 0.25 0.15 0.08 -0.04 2.71 3.15 1x40A2 ASP 44 HB3 0.34 0.19 0.21 -0.04 2.70 3.39 1x40A2 CYS 45 H -0.05 0.53 -0.50 -0.55 8.50 7.93 1x40A2 CYS 45 HA -0.24 0.11 0.83 -0.75 4.58 4.53 1x40A2 CYS 45 HB2 -0.23 0.07 0.12 -0.04 2.97 2.89 1x40A2 CYS 45 HB3 -0.23 -0.05 0.11 -0.04 2.97 2.75 1x40A2 ALA 46 H -0.02 0.28 -0.46 -0.55 8.40 7.65 1x40A2 ALA 46 HA -0.06 0.11 0.45 -0.75 4.34 4.10 1x40A2 ALA 46 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1x40A2 ALA 47 H -0.01 0.03 -0.27 -0.55 8.40 7.60 1x40A2 ALA 47 HA -0.01 0.21 0.77 -0.75 4.34 4.55 1x40A2 ALA 47 HB3 0.03 0.00 -0.02 -0.04 1.41 1.38 1x40A2 ILE 48 H -0.08 -0.07 -0.24 -0.55 8.25 7.31 1x40A2 ILE 48 HA -0.06 -0.03 0.38 -0.75 4.18 3.72 1x40A2 ILE 48 HB -0.19 0.13 0.06 -0.04 1.89 1.84 1x40A2 ILE 48 HG12 -0.30 0.03 0.00 -0.04 1.49 1.18 1x40A2 ILE 48 HG13 -0.31 -0.04 0.12 -0.04 1.21 0.94 1x40A2 ILE 48 HG23 -0.18 0.00 -0.14 -0.04 0.93 0.57 1x40A2 ILE 48 HD13 -1.59 0.02 -0.06 -0.04 0.88 -0.79 1x40A2 ASN 49 H -0.05 0.05 0.24 -0.55 8.53 8.23 1x40A2 ASN 49 HA -0.03 0.28 0.76 -0.75 4.76 5.02 1x40A2 ASN 49 HB2 -0.02 0.01 0.13 -0.04 2.88 2.96 1x40A2 ASN 49 HB3 -0.02 0.27 -0.13 -0.04 2.79 2.87 1x40A2 ASN 49 HD21 -0.01 0.08 0.04 -0.04 7.03 7.10 1x40A2 ASN 49 HD22 -0.01 0.07 -0.00 -0.04 7.74 7.76 1x40A2 ASP 50 H -0.02 0.26 0.12 -0.55 8.40 8.22 1x40A2 ASP 50 HA -0.03 0.06 0.32 -0.75 4.63 4.23 1x40A2 ASP 50 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 1x40A2 ASP 50 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 1x40A2 SER 51 H -0.02 0.06 -0.37 -0.55 8.46 7.59 1x40A2 SER 51 HA -0.02 0.11 0.36 -0.75 4.49 4.19 1x40A2 SER 51 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.90 1x40A2 SER 51 HB3 -0.01 0.09 -0.07 -0.04 3.93 3.90 1x40A2 LEU 52 H -0.03 0.08 -0.06 -0.55 8.37 7.81 1x40A2 LEU 52 HA -0.01 0.10 0.40 -0.75 4.35 4.09 1x40A2 LEU 52 HB2 -0.02 -0.06 0.21 -0.04 1.64 1.72 1x40A2 LEU 52 HB3 -0.08 0.01 0.13 -0.04 1.64 1.65 1x40A2 LEU 52 HG -0.00 -0.01 -0.00 -0.04 1.64 1.58 1x40A2 LEU 52 HD13 0.04 0.02 -0.14 -0.04 0.93 0.81 1x40A2 LEU 52 HD23 0.07 0.02 -0.01 -0.04 0.89 0.93 1x40A2 LEU 53 H -0.08 0.53 -0.20 -0.55 8.37 8.07 1x40A2 LEU 53 HA -0.22 0.01 0.35 -0.75 4.35 3.73 1x40A2 LEU 53 HB2 -0.08 0.13 0.10 -0.04 1.64 1.75 1x40A2 LEU 53 HB3 -0.15 -0.01 -0.03 -0.04 1.64 1.41 1x40A2 LEU 53 HG -0.03 0.01 -0.05 -0.04 1.64 1.52 1x40A2 LEU 53 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.74 1x40A2 LEU 53 HD23 -0.08 -0.03 -0.31 -0.04 0.89 0.43 1x40A2 GLN 54 H -0.06 0.50 -0.17 -0.55 8.47 8.19 1x40A2 GLN 54 HA -0.06 0.27 0.48 -0.75 4.36 4.29 1x40A2 GLN 54 HB2 -0.02 0.02 0.10 -0.04 2.15 2.21 1x40A2 GLN 54 HB3 -0.03 -0.09 0.08 -0.04 2.02 1.94 1x40A2 GLN 54 HG2 -0.03 0.03 0.16 -0.04 2.40 2.52 1x40A2 GLN 54 HG3 -0.02 0.22 -0.10 -0.04 2.39 2.45 1x40A2 GLN 54 HE21 -0.01 -0.07 0.01 -0.04 6.97 6.87 1x40A2 GLN 54 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1x40A2 LYS 55 H -0.04 0.19 -0.64 -0.55 8.42 7.37 1x40A2 LYS 55 HA -0.00 0.10 0.63 -0.75 4.32 4.30 1x40A2 LYS 55 HB2 -0.01 -0.00 0.24 -0.04 1.87 2.05 1x40A2 LYS 55 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 1x40A2 LYS 55 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1x40A2 LYS 55 HG3 -0.01 0.14 -0.09 -0.04 1.46 1.47 1x40A2 LYS 55 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.51 1x40A2 LYS 55 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 1x40A2 LYS 55 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1x40A2 LYS 55 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1x40A2 ILE 56 H -0.04 0.40 -0.05 -0.55 8.25 8.00 1x40A2 ILE 56 HA 0.03 0.10 0.49 -0.75 4.18 4.04 1x40A2 ILE 56 HB 0.04 -0.06 -0.03 -0.04 1.89 1.80 1x40A2 ILE 56 HG12 -0.16 0.13 0.27 -0.04 1.49 1.69 1x40A2 ILE 56 HG13 -0.12 -0.18 0.15 -0.04 1.21 1.01 1x40A2 ILE 56 HG23 0.03 0.01 -0.04 -0.04 0.93 0.88 1x40A2 ILE 56 HD13 -0.50 -0.06 -0.05 -0.04 0.88 0.22 1x40A2 GLY 57 H 0.00 0.21 -0.36 -0.55 8.43 7.73 1x40A2 GLY 57 HA2 0.10 0.08 0.17 -0.51 4.01 3.85 1x40A2 GLY 57 HA3 0.31 0.07 0.53 -0.51 4.01 4.40 1x40A2 ILE 58 H -0.12 0.13 0.04 -0.55 8.25 7.74 1x40A2 ILE 58 HA -0.02 -0.11 0.32 -0.75 4.18 3.62 1x40A2 ILE 58 HB -0.23 0.16 -0.10 -0.04 1.89 1.68 1x40A2 ILE 58 HG12 -2.09 -0.06 -0.00 -0.04 1.49 -0.70 1x40A2 ILE 58 HG13 -0.63 -0.02 0.09 -0.04 1.21 0.61 1x40A2 ILE 58 HG23 -0.17 -0.05 -0.17 -0.04 0.93 0.50 1x40A2 ILE 58 HD13 -0.45 -0.03 -0.02 -0.04 0.88 0.35 1x40A2 SER 59 H 0.13 -0.02 0.22 -0.55 8.46 8.24 1x40A2 SER 59 HA 0.04 0.15 0.57 -0.75 4.49 4.49 1x40A2 SER 59 HB2 0.09 -0.07 0.22 -0.04 3.95 4.15 1x40A2 SER 59 HB3 0.06 -0.08 0.03 -0.04 3.93 3.90 1x40A2 PRO 60 HA 0.03 0.07 0.47 -0.51 4.44 4.50 1x40A2 PRO 60 HB2 0.03 -0.13 -0.06 -0.04 2.28 2.08 1x40A2 PRO 60 HB3 0.05 0.09 0.10 -0.04 2.02 2.22 1x40A2 PRO 60 HG2 0.44 -0.03 0.02 -0.04 2.03 2.42 1x40A2 PRO 60 HG3 0.28 0.10 0.05 -0.04 2.03 2.41 1x40A2 PRO 60 HD2 0.21 -0.07 0.20 -0.04 3.68 3.98 1x40A2 PRO 60 HD3 0.13 0.17 0.18 -0.04 3.65 4.09 1x40A2 THR 61 H -0.00 0.15 0.21 -0.55 8.28 8.09 1x40A2 THR 61 HA -0.00 0.22 0.67 -0.75 4.39 4.52 1x40A2 THR 61 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 1x40A2 THR 61 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.17 1x40A2 GLY 62 H -0.04 0.13 0.10 -0.55 8.43 8.07 1x40A2 GLY 62 HA2 -0.04 0.07 0.33 -0.51 4.01 3.86 1x40A2 GLY 62 HA3 -0.11 0.10 0.30 -0.51 4.01 3.79 1x40A2 HIS 63 H 0.01 -0.01 -1.07 -0.55 8.41 6.79 1x40A2 HIS 63 HA 0.04 0.15 0.56 -0.75 4.63 4.63 1x40A2 HIS 63 HB2 0.10 0.08 -0.09 -0.04 3.26 3.31 1x40A2 HIS 63 HB3 0.16 0.01 -0.11 -0.04 3.20 3.22 1x40A2 HIS 63 HD2 0.19 -0.00 -0.04 -0.04 6.97 7.07 1x40A2 HIS 63 HE1 0.01 0.08 -0.03 -0.04 7.75 7.77 1x40A2 ARG 64 H 0.04 0.26 -0.02 -0.55 8.46 8.20 1x40A2 ARG 64 HA -0.03 0.03 0.35 -0.75 4.34 3.93 1x40A2 ARG 64 HB2 -0.01 0.06 0.25 -0.04 1.90 2.16 1x40A2 ARG 64 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.68 1x40A2 ARG 64 HG2 -0.11 -0.06 -0.03 -0.04 1.67 1.43 1x40A2 ARG 64 HG3 -0.04 0.20 0.09 -0.04 1.67 1.87 1x40A2 ARG 64 HD2 -0.05 -0.04 0.09 -0.04 3.22 3.18 1x40A2 ARG 64 HD3 -0.07 0.08 -0.12 -0.04 3.22 3.07 1x40A2 ARG 65 H 0.02 0.37 -0.16 -0.55 8.46 8.13 1x40A2 ARG 65 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1x40A2 ARG 65 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 1x40A2 ARG 65 HB3 0.01 0.05 -0.04 -0.04 1.80 1.78 1x40A2 ARG 65 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 1x40A2 ARG 65 HG3 0.00 -0.05 0.01 -0.04 1.67 1.60 1x40A2 ARG 65 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1x40A2 ARG 65 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20 1x40A2 ARG 66 H 0.04 0.29 -0.16 -0.55 8.46 8.07 1x40A2 ARG 66 HA 0.03 -0.01 0.31 -0.75 4.34 3.92 1x40A2 ARG 66 HB2 0.04 0.02 0.15 -0.04 1.90 2.07 1x40A2 ARG 66 HB3 0.09 0.09 0.14 -0.04 1.80 2.08 1x40A2 ARG 66 HG2 0.01 -0.00 -0.23 -0.04 1.67 1.42 1x40A2 ARG 66 HG3 0.01 -0.04 0.04 -0.04 1.67 1.63 1x40A2 ARG 66 HD2 0.11 -0.02 0.01 -0.04 3.22 3.28 1x40A2 ARG 66 HD3 0.02 0.12 0.04 -0.04 3.22 3.35 1x40A2 ILE 67 H 0.07 0.41 -0.61 -0.55 8.25 7.56 1x40A2 ILE 67 HA 0.03 0.03 0.45 -0.75 4.18 3.94 1x40A2 ILE 67 HB 0.11 0.17 0.17 -0.04 1.89 2.30 1x40A2 ILE 67 HG12 0.02 -0.09 -0.04 -0.04 1.49 1.34 1x40A2 ILE 67 HG13 0.06 0.13 0.01 -0.04 1.21 1.37 1x40A2 ILE 67 HG23 0.41 -0.03 -0.17 -0.04 0.93 1.09 1x40A2 ILE 67 HD13 0.03 -0.04 -0.19 -0.04 0.88 0.64 1x40A2 LEU 68 H 0.08 0.62 0.15 -0.55 8.37 8.67 1x40A2 LEU 68 HA 0.07 0.03 0.41 -0.75 4.35 4.11 1x40A2 LEU 68 HB2 0.03 0.03 0.24 -0.04 1.64 1.90 1x40A2 LEU 68 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1x40A2 LEU 68 HG 0.03 0.10 0.01 -0.04 1.64 1.75 1x40A2 LEU 68 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 1x40A2 LEU 68 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1x40A2 LYS 69 H 0.05 0.66 0.02 -0.55 8.42 8.59 1x40A2 LYS 69 HA 0.03 -0.02 0.31 -0.75 4.32 3.88 1x40A2 LYS 69 HB2 0.03 -0.06 0.01 -0.04 1.87 1.80 1x40A2 LYS 69 HB3 0.04 0.14 -0.01 -0.04 1.79 1.92 1x40A2 LYS 69 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.37 1x40A2 LYS 69 HG3 0.03 0.04 -0.38 -0.04 1.46 1.11 1x40A2 LYS 69 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 1x40A2 LYS 69 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 1x40A2 LYS 69 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1x40A2 LYS 69 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1x40A2 GLN 70 H 0.11 0.37 -0.52 -0.55 8.47 7.88 1x40A2 GLN 70 HA 0.09 0.00 0.49 -0.75 4.36 4.19 1x40A2 GLN 70 HB2 0.22 0.24 0.21 -0.04 2.15 2.78 1x40A2 GLN 70 HB3 0.35 -0.07 0.01 -0.04 2.02 2.26 1x40A2 GLN 70 HG2 0.05 -0.05 0.02 -0.04 2.40 2.38 1x40A2 GLN 70 HG3 -0.01 0.04 0.06 -0.04 2.39 2.44 1x40A2 GLN 70 HE21 0.05 -0.01 0.01 -0.04 6.97 6.97 1x40A2 GLN 70 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.68 1x40A2 LEU 71 H 0.18 0.53 0.06 -0.55 8.37 8.59 1x40A2 LEU 71 HA -0.18 -0.09 0.41 -0.75 4.35 3.73 1x40A2 LEU 71 HB2 0.00 0.10 0.28 -0.04 1.64 1.99 1x40A2 LEU 71 HB3 -0.11 0.02 -0.01 -0.04 1.64 1.50 1x40A2 LEU 71 HG -0.13 0.10 0.01 -0.04 1.64 1.58 1x40A2 LEU 71 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 1x40A2 LEU 71 HD23 -0.83 -0.04 0.02 -0.04 0.89 0.00 1x40A2 GLN 72 H 0.02 0.63 -0.21 -0.55 8.47 8.37 1x40A2 GLN 72 HA -0.02 0.03 0.37 -0.75 4.36 3.99 1x40A2 GLN 72 HB2 0.01 0.14 0.08 -0.04 2.15 2.35 1x40A2 GLN 72 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 1x40A2 GLN 72 HG2 0.01 0.06 -0.10 -0.04 2.40 2.33 1x40A2 GLN 72 HG3 0.00 -0.05 -0.05 -0.04 2.39 2.25 1x40A2 GLN 72 HE21 -0.02 -0.02 -0.11 -0.04 6.97 6.77 1x40A2 GLN 72 HE22 -0.02 0.07 -0.06 -0.04 7.69 7.64 1x40A2 ILE 73 H 0.02 0.42 -0.13 -0.55 8.25 8.01 1x40A2 ILE 73 HA 0.01 0.03 0.39 -0.75 4.18 3.85 1x40A2 ILE 73 HB 0.04 0.08 0.18 -0.04 1.89 2.15 1x40A2 ILE 73 HG12 0.02 -0.05 0.04 -0.04 1.49 1.45 1x40A2 ILE 73 HG13 0.02 0.14 0.15 -0.04 1.21 1.48 1x40A2 ILE 73 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.85 1x40A2 ILE 73 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.80 1x40A2 ILE 74 H 0.02 0.70 -0.12 -0.55 8.25 8.30 1x40A2 ILE 74 HA 0.01 0.05 0.45 -0.75 4.18 3.93 1x40A2 ILE 74 HB -0.06 0.01 0.18 -0.04 1.89 1.97 1x40A2 ILE 74 HG12 0.06 -0.04 0.01 -0.04 1.49 1.47 1x40A2 ILE 74 HG13 0.07 0.21 0.10 -0.04 1.21 1.55 1x40A2 ILE 74 HG23 -0.03 -0.04 -0.09 -0.04 0.93 0.74 1x40A2 ILE 74 HD13 0.17 -0.04 -0.08 -0.04 0.88 0.89 1x40A2 LEU 75 H -0.06 0.62 0.09 -0.55 8.37 8.48 1x40A2 LEU 75 HA -0.04 -0.10 0.30 -0.75 4.35 3.76 1x40A2 LEU 75 HB2 -0.04 0.11 0.10 -0.04 1.64 1.77 1x40A2 LEU 75 HB3 -0.04 -0.05 -0.00 -0.04 1.64 1.50 1x40A2 LEU 75 HG -0.12 -0.02 0.10 -0.04 1.64 1.56 1x40A2 LEU 75 HD13 -0.08 0.01 -0.16 -0.04 0.93 0.66 1x40A2 LEU 75 HD23 -0.08 -0.03 -0.14 -0.04 0.89 0.60 1x40A2 SER 76 H -0.01 0.47 -0.53 -0.55 8.46 7.84 1x40A2 SER 76 HA -0.00 -0.06 0.32 -0.75 4.49 3.99 1x40A2 SER 76 HB2 0.00 0.20 0.15 -0.04 3.95 4.26 1x40A2 SER 76 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.79 1x40A2 LYS 77 H 0.00 0.48 -0.26 -0.55 8.42 8.09 1x40A2 LYS 77 HA 0.01 0.07 0.50 -0.75 4.32 4.14 1x40A2 LYS 77 HB2 0.01 0.07 0.23 -0.04 1.87 2.14 1x40A2 LYS 77 HB3 0.02 -0.09 0.02 -0.04 1.79 1.70 1x40A2 LYS 77 HG2 0.01 -0.06 0.05 -0.04 1.46 1.41 1x40A2 LYS 77 HG3 0.01 0.34 0.17 -0.04 1.46 1.94 1x40A2 LYS 77 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 1x40A2 LYS 77 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 1x40A2 LYS 77 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1x40A2 LYS 77 HE3 0.02 0.04 -0.22 -0.04 2.99 2.79 1x40A2 MET 78 H 0.00 0.37 -0.04 -0.55 8.47 8.25 1x40A2 MET 78 HA 0.02 -0.06 0.31 -0.75 4.52 4.03 1x40A2 MET 78 HB2 -0.01 0.16 0.06 -0.04 2.15 2.31 1x40A2 MET 78 HB3 -0.00 -0.11 0.04 -0.04 2.03 1.91 1x40A2 MET 78 HG2 0.00 0.00 -0.09 -0.04 2.63 2.51 1x40A2 MET 78 HG3 -0.01 0.07 -0.15 -0.04 2.56 2.42 1x40A2 MET 78 HE3 -0.05 -0.03 -0.09 -0.04 2.10 1.89 1x40A2 GLN 79 H 0.00 0.22 -0.93 -0.55 8.47 7.21 1x40A2 GLN 79 HA 0.01 0.06 0.78 -0.75 4.36 4.45 1x40A2 GLN 79 HB2 0.00 -0.21 0.16 -0.04 2.15 2.06 1x40A2 GLN 79 HB3 -0.00 -0.05 -0.00 -0.04 2.02 1.93 1x40A2 GLN 79 HG2 -0.00 0.15 0.09 -0.04 2.40 2.59 1x40A2 GLN 79 HG3 0.00 0.10 -0.14 -0.04 2.39 2.32 1x40A2 GLN 79 HE21 0.00 0.06 -0.01 -0.04 6.97 6.99 1x40A2 GLN 79 HE22 -0.00 -0.07 -0.01 -0.04 7.69 7.56 1x40A2 ASP 80 H 0.01 0.04 0.14 -0.55 8.40 8.04 1x40A2 ASP 80 HA 0.01 -0.05 0.34 -0.75 4.63 4.17 1x40A2 ASP 80 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.60 1x40A2 ASP 80 HB3 0.01 0.25 0.05 -0.04 2.70 2.97 1x40A2 ILE 81 H 0.03 -0.01 -0.24 -0.55 8.25 7.48 1x40A2 ILE 81 HA 0.05 0.21 0.93 -0.75 4.18 4.61 1x40A2 ILE 81 HB 0.16 -0.01 0.04 -0.04 1.89 2.04 1x40A2 ILE 81 HG12 0.04 0.08 -0.01 -0.04 1.49 1.56 1x40A2 ILE 81 HG13 0.03 -0.18 0.00 -0.04 1.21 1.02 1x40A2 ILE 81 HG23 0.06 0.02 -0.21 -0.04 0.93 0.76 1x40A2 ILE 81 HD13 0.04 0.00 -0.17 -0.04 0.88 0.72 1x40A2 PRO 82 HA 0.06 0.02 0.42 -0.51 4.44 4.43 1x40A2 PRO 82 HB2 0.09 0.08 -0.05 -0.04 2.28 2.36 1x40A2 PRO 82 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 1x40A2 PRO 82 HG2 0.08 0.02 -0.02 -0.04 2.03 2.08 1x40A2 PRO 82 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1x40A2 PRO 82 HD2 0.10 0.11 0.21 -0.04 3.68 4.06 1x40A2 PRO 82 HD3 0.04 0.18 0.19 -0.04 3.65 4.02 1x40A2 ILE 83 H 0.07 0.08 0.15 -0.55 8.25 7.99 1x40A2 ILE 83 HA 0.02 0.09 0.55 -0.75 4.18 4.08 1x40A2 ILE 83 HB 0.04 -0.02 0.17 -0.04 1.89 2.03 1x40A2 ILE 83 HG12 0.00 0.03 0.03 -0.04 1.49 1.51 1x40A2 ILE 83 HG13 0.03 -0.02 0.09 -0.04 1.21 1.27 1x40A2 ILE 83 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 1x40A2 ILE 83 HD13 0.01 -0.00 0.03 -0.04 0.88 0.88 1x40A2 TYR 84 H -0.12 0.24 0.18 -0.55 8.29 8.04 1x40A2 TYR 84 HA 0.00 0.02 0.51 -0.75 4.56 4.33 1x40A2 TYR 84 HB2 0.00 0.01 0.03 -0.04 3.06 3.07 1x40A2 TYR 84 HB3 0.00 0.10 -0.39 -0.04 2.98 2.65 1x40A2 TYR 84 HD2 0.00 0.15 -0.32 -0.04 7.15 6.94 1x40A2 TYR 84 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 1x40A2 ALA 85 H 0.07 0.18 0.15 -0.55 8.40 8.26 1x40A2 ALA 85 HA -0.13 0.17 0.97 -0.75 4.34 4.60 1x40A2 ALA 85 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 1x40A2 SER 86 H -0.01 0.02 0.16 -0.55 8.46 8.08 1x40A2 SER 86 HA 0.06 0.23 0.91 -0.75 4.49 4.94 1x40A2 SER 86 HB2 0.12 -0.01 -0.10 -0.04 3.95 3.92 1x40A2 SER 86 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 1x40A2 GLY 87 H 0.00 -0.02 0.16 -0.55 8.43 8.03 1x40A2 GLY 87 HA2 0.00 -0.05 0.37 -0.51 4.01 3.83 1x40A2 GLY 87 HA3 0.00 0.05 0.39 -0.51 4.01 3.94 1x40A2 PRO 88 HA 0.01 -0.07 0.48 -0.51 4.44 4.35 1x40A2 PRO 88 HB2 0.01 0.13 0.04 -0.04 2.28 2.42 1x40A2 PRO 88 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 1x40A2 PRO 88 HG2 0.01 0.13 0.14 -0.04 2.03 2.27 1x40A2 PRO 88 HG3 0.01 -0.05 0.10 -0.04 2.03 2.05 1x40A2 PRO 88 HD2 0.01 0.24 0.22 -0.04 3.68 4.11 1x40A2 PRO 88 HD3 0.01 -0.02 0.19 -0.04 3.65 3.79 1x40A2 SER 89 H 0.01 -0.00 0.15 -0.55 8.46 8.07 1x40A2 SER 89 HA 0.01 0.03 0.30 -0.75 4.49 4.08 1x40A2 SER 89 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1x40A2 SER 89 HB3 0.01 0.05 -0.07 -0.04 3.93 3.88 1x40A2 SER 90 H 0.01 -0.04 0.15 -0.55 8.46 8.04 1x40A2 SER 90 HA 0.01 0.26 0.95 -0.75 4.49 4.95 1x40A2 SER 90 HB2 0.02 0.14 -0.02 -0.04 3.95 4.05 1x40A2 SER 90 HB3 0.01 -0.10 0.11 -0.04 3.93 3.91 1x40A2 GLY 91 H 0.01 -0.01 0.09 -0.55 8.43 7.98 1x40A2 GLY 91 HA2 0.00 0.14 0.24 -0.51 4.01 3.88 1x40A2 GLY 91 HA3 0.01 0.04 0.21 -0.51 4.01 3.75