============================================================================= 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 -1.440 -2.320 -2.539 -99.200 -91.000 TYR 30 0.840 -1.850 -12.298 0.752 -99.200 -91.000 HIS 33 0.900 -3.319 -12.296 6.371 -99.200 -91.000 PHE 34 1.000 -0.955 -5.594 2.991 -99.200 -91.000 HIS 35 0.900 -7.417 -2.591 7.649 -99.200 -91.000 PHE 39 1.000 1.845 -2.550 7.451 -99.200 -91.000 HIS 63 0.900 -1.999 -13.444 -5.036 -99.200 -91.000 TYR 84 0.840 2.237 21.696 -9.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x40A19 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.63 1x40A19 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 1x40A19 SER 2 H -0.00 0.15 0.11 -0.55 8.46 8.17 1x40A19 SER 2 HA -0.00 0.19 0.92 -0.75 4.49 4.85 1x40A19 SER 2 HB2 -0.00 0.04 -0.10 -0.04 3.95 3.86 1x40A19 SER 2 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 1x40A19 SER 3 H 0.00 0.19 0.12 -0.55 8.46 8.23 1x40A19 SER 3 HA -0.00 0.16 0.98 -0.75 4.49 4.87 1x40A19 SER 3 HB2 0.00 -0.05 0.13 -0.04 3.95 4.00 1x40A19 SER 3 HB3 0.00 0.11 0.01 -0.04 3.93 4.01 1x40A19 GLY 4 H -0.00 0.15 0.10 -0.55 8.43 8.13 1x40A19 GLY 4 HA2 0.00 0.10 0.58 -0.51 4.01 4.18 1x40A19 GLY 4 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 1x40A19 SER 5 H 0.00 0.06 0.14 -0.55 8.46 8.11 1x40A19 SER 5 HA 0.00 0.18 0.67 -0.75 4.49 4.59 1x40A19 SER 5 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 1x40A19 SER 5 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 1x40A19 SER 6 H 0.01 0.04 0.18 -0.55 8.46 8.14 1x40A19 SER 6 HA 0.00 0.25 0.86 -0.75 4.49 4.85 1x40A19 SER 6 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1x40A19 SER 6 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 1x40A19 GLY 7 H 0.01 0.02 0.19 -0.55 8.43 8.10 1x40A19 GLY 7 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 1x40A19 GLY 7 HA3 0.01 0.24 0.84 -0.51 4.01 4.59 1x40A19 MET 8 H 0.01 0.12 0.12 -0.55 8.47 8.17 1x40A19 MET 8 HA 0.01 0.06 0.40 -0.75 4.52 4.23 1x40A19 MET 8 HB2 0.01 0.04 0.05 -0.04 2.15 2.21 1x40A19 MET 8 HB3 0.01 -0.02 0.04 -0.04 2.03 2.02 1x40A19 MET 8 HG2 0.01 0.02 0.03 -0.04 2.63 2.65 1x40A19 MET 8 HG3 0.01 -0.00 0.06 -0.04 2.56 2.58 1x40A19 MET 8 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1x40A19 SER 9 H 0.01 0.12 0.10 -0.55 8.46 8.14 1x40A19 SER 9 HA 0.01 0.20 0.85 -0.75 4.49 4.79 1x40A19 SER 9 HB2 0.01 -0.03 0.21 -0.04 3.95 4.10 1x40A19 SER 9 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 1x40A19 SER 10 H 0.01 0.35 -0.01 -0.55 8.46 8.27 1x40A19 SER 10 HA 0.01 -0.02 0.47 -0.75 4.49 4.20 1x40A19 SER 10 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 1x40A19 SER 10 HB3 0.01 0.13 -0.07 -0.04 3.93 3.96 1x40A19 VAL 11 H 0.01 0.07 0.10 -0.55 8.24 7.87 1x40A19 VAL 11 HA 0.01 0.05 0.34 -0.75 4.13 3.78 1x40A19 VAL 11 HB 0.01 -0.00 0.13 -0.04 2.12 2.21 1x40A19 VAL 11 HG13 0.01 0.01 0.06 -0.04 0.97 1.00 1x40A19 VAL 11 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 1x40A19 SER 12 H 0.01 0.22 0.22 -0.55 8.46 8.36 1x40A19 SER 12 HA 0.01 0.11 0.51 -0.75 4.49 4.36 1x40A19 SER 12 HB2 0.01 0.30 -0.27 -0.04 3.95 3.95 1x40A19 SER 12 HB3 0.01 -0.07 -0.08 -0.04 3.93 3.74 1x40A19 GLU 13 H 0.01 0.16 0.19 -0.55 8.60 8.41 1x40A19 GLU 13 HA 0.01 0.23 0.86 -0.75 4.29 4.63 1x40A19 GLU 13 HB2 0.00 0.05 0.07 -0.04 2.09 2.17 1x40A19 GLU 13 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1x40A19 GLU 13 HG2 0.00 0.06 -0.08 -0.04 2.34 2.28 1x40A19 GLU 13 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 1x40A19 VAL 14 H 0.00 0.02 0.09 -0.55 8.24 7.81 1x40A19 VAL 14 HA -0.00 0.07 0.29 -0.75 4.13 3.74 1x40A19 VAL 14 HB -0.00 0.07 0.04 -0.04 2.12 2.19 1x40A19 VAL 14 HG13 -0.00 0.01 0.09 -0.04 0.97 1.03 1x40A19 VAL 14 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.67 1x40A19 ASN 15 H 0.00 -0.07 -1.11 -0.55 8.53 6.81 1x40A19 ASN 15 HA -0.00 0.04 0.54 -0.75 4.76 4.58 1x40A19 ASN 15 HB2 0.00 0.03 -0.06 -0.04 2.88 2.82 1x40A19 ASN 15 HB3 0.01 0.10 -0.03 -0.04 2.79 2.84 1x40A19 ASN 15 HD21 0.02 0.08 -0.07 -0.04 7.03 7.02 1x40A19 ASN 15 HD22 0.02 -0.12 -0.08 -0.04 7.74 7.52 1x40A19 VAL 16 H -0.00 0.06 0.21 -0.55 8.24 7.96 1x40A19 VAL 16 HA 0.02 0.27 0.95 -0.75 4.13 4.61 1x40A19 VAL 16 HB 0.02 0.15 -0.02 -0.04 2.12 2.23 1x40A19 VAL 16 HG13 0.02 -0.00 0.04 -0.04 0.97 0.98 1x40A19 VAL 16 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.82 1x40A19 ASP 17 H 0.03 0.21 0.19 -0.55 8.40 8.29 1x40A19 ASP 17 HA 0.05 0.16 0.66 -0.75 4.63 4.75 1x40A19 ASP 17 HB2 0.04 0.13 0.18 -0.04 2.71 3.02 1x40A19 ASP 17 HB3 0.04 -0.16 0.19 -0.04 2.70 2.73 1x40A19 ILE 18 H 0.05 0.86 0.43 -0.55 8.25 9.05 1x40A19 ILE 18 HA 0.00 0.03 0.17 -0.75 4.18 3.64 1x40A19 ILE 18 HB 0.04 -0.01 -0.55 -0.04 1.89 1.33 1x40A19 ILE 18 HG12 -0.11 0.12 -0.15 -0.04 1.49 1.30 1x40A19 ILE 18 HG13 -0.33 -0.10 -0.05 -0.04 1.21 0.68 1x40A19 ILE 18 HG23 -0.14 0.07 -0.15 -0.04 0.93 0.68 1x40A19 ILE 18 HD13 -0.31 0.01 -0.20 -0.04 0.88 0.34 1x40A19 LYS 19 H 0.02 0.07 -0.66 -0.55 8.42 7.29 1x40A19 LYS 19 HA -0.05 0.09 0.49 -0.75 4.32 4.10 1x40A19 LYS 19 HB2 0.04 0.06 0.07 -0.04 1.87 1.99 1x40A19 LYS 19 HB3 0.03 0.01 0.04 -0.04 1.79 1.82 1x40A19 LYS 19 HG2 0.00 0.00 -0.08 -0.04 1.46 1.34 1x40A19 LYS 19 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 1x40A19 LYS 19 HD2 0.07 0.02 0.01 -0.04 1.69 1.75 1x40A19 LYS 19 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 1x40A19 LYS 19 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1x40A19 LYS 19 HE3 0.05 0.04 -0.00 -0.04 2.99 3.03 1x40A19 ASP 20 H 0.02 0.31 -0.04 -0.55 8.40 8.15 1x40A19 ASP 20 HA -0.01 0.10 0.51 -0.75 4.63 4.47 1x40A19 ASP 20 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 1x40A19 ASP 20 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 1x40A19 PHE 21 H 0.11 0.37 -0.23 -0.55 8.34 8.04 1x40A19 PHE 21 HA -0.07 0.12 0.35 -0.75 4.62 4.27 1x40A19 PHE 21 HB2 -0.08 -0.00 -0.04 -0.04 3.15 3.00 1x40A19 PHE 21 HB3 -0.13 -0.01 -0.03 -0.04 3.06 2.84 1x40A19 PHE 21 HD2 -0.21 0.03 -0.11 -0.04 7.28 6.95 1x40A19 PHE 21 HE2 -0.20 -0.04 -0.08 -0.04 7.38 7.02 1x40A19 PHE 21 HZ -0.05 0.11 -0.01 -0.04 7.32 7.33 1x40A19 LEU 22 H -0.09 0.23 -0.54 -0.55 8.37 7.41 1x40A19 LEU 22 HA -0.54 0.18 0.61 -0.75 4.35 3.84 1x40A19 LEU 22 HB2 -0.14 0.08 0.07 -0.04 1.64 1.61 1x40A19 LEU 22 HB3 -0.17 -0.20 -0.66 -0.04 1.64 0.57 1x40A19 LEU 22 HG -0.14 0.19 -0.04 -0.04 1.64 1.61 1x40A19 LEU 22 HD13 -0.27 -0.02 -0.08 -0.04 0.93 0.52 1x40A19 LEU 22 HD23 -0.41 0.01 -0.13 -0.04 0.89 0.32 1x40A19 MET 23 H -0.11 0.65 0.05 -0.55 8.47 8.52 1x40A19 MET 23 HA -0.09 -0.08 0.40 -0.75 4.52 3.99 1x40A19 MET 23 HB2 -0.05 0.08 0.21 -0.04 2.15 2.35 1x40A19 MET 23 HB3 -0.05 0.03 0.03 -0.04 2.03 2.00 1x40A19 MET 23 HG2 -0.05 -0.04 0.16 -0.04 2.63 2.65 1x40A19 MET 23 HG3 -0.03 -0.02 0.02 -0.04 2.56 2.50 1x40A19 MET 23 HE3 -0.01 0.01 0.01 -0.04 2.10 2.06 1x40A19 SER 24 H -0.13 0.28 -0.61 -0.55 8.46 7.45 1x40A19 SER 24 HA -0.07 0.07 0.41 -0.75 4.49 4.15 1x40A19 SER 24 HB2 -0.06 0.08 0.09 -0.04 3.95 4.02 1x40A19 SER 24 HB3 -0.14 0.04 0.01 -0.04 3.93 3.80 1x40A19 ILE 25 H -0.23 0.19 -0.23 -0.55 8.25 7.43 1x40A19 ILE 25 HA -0.11 0.16 0.63 -0.75 4.18 4.10 1x40A19 ILE 25 HB -0.16 -0.04 0.06 -0.04 1.89 1.71 1x40A19 ILE 25 HG12 -0.50 0.26 0.23 -0.04 1.49 1.44 1x40A19 ILE 25 HG13 -0.31 -0.11 -0.02 -0.04 1.21 0.73 1x40A19 ILE 25 HG23 -0.17 0.02 -0.02 -0.04 0.93 0.71 1x40A19 ILE 25 HD13 -0.45 -0.02 -0.04 -0.04 0.88 0.32 1x40A19 ASN 26 H -0.14 0.21 -0.51 -0.55 8.53 7.54 1x40A19 ASN 26 HA -0.09 -0.01 0.29 -0.75 4.76 4.18 1x40A19 ASN 26 HB2 -0.06 0.06 -0.36 -0.04 2.88 2.48 1x40A19 ASN 26 HB3 -0.06 0.11 0.37 -0.04 2.79 3.16 1x40A19 ASN 26 HD21 -0.03 -0.02 0.05 -0.04 7.03 6.99 1x40A19 ASN 26 HD22 -0.06 -0.05 0.20 -0.04 7.74 7.79 1x40A19 LEU 27 H -0.19 0.65 -0.08 -0.55 8.37 8.20 1x40A19 LEU 27 HA -0.28 0.25 0.85 -0.75 4.35 4.42 1x40A19 LEU 27 HB2 -0.25 0.06 0.01 -0.04 1.64 1.43 1x40A19 LEU 27 HB3 -0.01 -0.09 0.15 -0.04 1.64 1.65 1x40A19 LEU 27 HG -0.19 0.02 -0.06 -0.04 1.64 1.37 1x40A19 LEU 27 HD13 -0.74 -0.02 -0.01 -0.04 0.93 0.12 1x40A19 LEU 27 HD23 -0.34 -0.00 -0.47 -0.04 0.89 0.04 1x40A19 GLU 28 H -0.12 0.25 -0.31 -0.55 8.60 7.88 1x40A19 GLU 28 HA -0.07 0.05 0.35 -0.75 4.29 3.87 1x40A19 GLU 28 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 1x40A19 GLU 28 HB3 -0.07 0.01 0.04 -0.04 1.99 1.94 1x40A19 GLU 28 HG2 -0.06 0.04 -0.06 -0.04 2.34 2.21 1x40A19 GLU 28 HG3 -0.06 0.03 -0.27 -0.04 2.34 2.00 1x40A19 GLN 29 H -0.15 0.09 -0.76 -0.55 8.47 7.11 1x40A19 GLN 29 HA -0.04 0.10 0.35 -0.75 4.36 4.02 1x40A19 GLN 29 HB2 -0.19 0.05 0.00 -0.04 2.15 1.97 1x40A19 GLN 29 HB3 -0.15 0.04 0.02 -0.04 2.02 1.88 1x40A19 GLN 29 HG2 -0.43 -0.12 -0.07 -0.04 2.40 1.74 1x40A19 GLN 29 HG3 -1.12 0.03 -0.18 -0.04 2.39 1.08 1x40A19 GLN 29 HE21 -0.24 0.08 0.10 -0.04 6.97 6.87 1x40A19 GLN 29 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 1x40A19 TYR 30 H -0.05 0.47 -0.25 -0.55 8.29 7.91 1x40A19 TYR 30 HA 0.23 0.16 0.57 -0.75 4.56 4.76 1x40A19 TYR 30 HB2 0.23 0.13 0.04 -0.04 3.06 3.42 1x40A19 TYR 30 HB3 0.35 -0.01 0.01 -0.04 2.98 3.29 1x40A19 TYR 30 HD2 -0.22 0.05 -0.04 -0.04 7.15 6.89 1x40A19 TYR 30 HE2 -0.05 -0.00 -0.09 -0.04 6.85 6.67 1x40A19 LEU 31 H 0.15 0.19 -0.40 -0.55 8.37 7.76 1x40A19 LEU 31 HA 0.08 0.03 0.29 -0.75 4.35 4.00 1x40A19 LEU 31 HB2 -0.03 -0.07 0.15 -0.04 1.64 1.65 1x40A19 LEU 31 HB3 0.04 0.21 0.18 -0.04 1.64 2.03 1x40A19 LEU 31 HG -0.07 0.02 -0.30 -0.04 1.64 1.24 1x40A19 LEU 31 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.37 1x40A19 LEU 31 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1x40A19 LEU 32 H 0.14 0.25 -0.23 -0.55 8.37 7.99 1x40A19 LEU 32 HA 0.13 -0.01 0.34 -0.75 4.35 4.06 1x40A19 LEU 32 HB2 0.06 0.02 0.09 -0.04 1.64 1.76 1x40A19 LEU 32 HB3 -0.09 0.08 -0.02 -0.04 1.64 1.57 1x40A19 LEU 32 HG -0.03 0.03 0.00 -0.04 1.64 1.60 1x40A19 LEU 32 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 1x40A19 LEU 32 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 1x40A19 HIS 33 H 0.40 0.23 -0.45 -0.55 8.41 8.05 1x40A19 HIS 33 HA 0.09 0.06 0.43 -0.75 4.63 4.46 1x40A19 HIS 33 HB2 0.19 0.10 0.11 -0.04 3.26 3.62 1x40A19 HIS 33 HB3 0.02 0.01 -0.02 -0.04 3.20 3.16 1x40A19 HIS 33 HD2 0.07 0.32 -0.00 -0.04 6.97 7.31 1x40A19 HIS 33 HE1 0.11 0.03 0.00 -0.04 7.75 7.85 1x40A19 PHE 34 H 0.52 0.48 -0.07 -0.55 8.34 8.72 1x40A19 PHE 34 HA 0.42 0.03 0.42 -0.75 4.62 4.74 1x40A19 PHE 34 HB2 0.07 0.07 0.17 -0.04 3.15 3.42 1x40A19 PHE 34 HB3 0.19 0.05 -0.02 -0.04 3.06 3.24 1x40A19 PHE 34 HD2 0.10 0.08 -0.24 -0.04 7.28 7.18 1x40A19 PHE 34 HE2 -0.04 -0.02 -0.10 -0.04 7.38 7.18 1x40A19 PHE 34 HZ 0.06 -0.02 -0.08 -0.04 7.32 7.24 1x40A19 HIS 35 H 0.23 0.59 -0.02 -0.55 8.41 8.66 1x40A19 HIS 35 HA 0.11 0.06 0.32 -0.75 4.63 4.35 1x40A19 HIS 35 HB2 0.09 0.06 0.13 -0.04 3.26 3.50 1x40A19 HIS 35 HB3 0.04 0.02 -0.03 -0.04 3.20 3.19 1x40A19 HIS 35 HD2 0.06 -0.01 -0.06 -0.04 6.97 6.92 1x40A19 HIS 35 HE1 0.06 -0.05 0.09 -0.04 7.75 7.80 1x40A19 GLU 36 H 0.15 0.43 0.03 -0.55 8.60 8.66 1x40A19 GLU 36 HA 0.01 -0.03 0.31 -0.75 4.29 3.83 1x40A19 GLU 36 HB2 0.02 0.11 0.12 -0.04 2.09 2.29 1x40A19 GLU 36 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1x40A19 GLU 36 HG2 0.04 -0.07 0.13 -0.04 2.34 2.40 1x40A19 GLU 36 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.30 1x40A19 SER 37 H 0.01 0.23 -0.73 -0.55 8.46 7.43 1x40A19 SER 37 HA -0.13 0.00 0.44 -0.75 4.49 4.05 1x40A19 SER 37 HB2 -0.04 0.15 0.21 -0.04 3.95 4.23 1x40A19 SER 37 HB3 -0.46 -0.09 -0.03 -0.04 3.93 3.30 1x40A19 GLY 38 H -0.22 0.38 0.02 -0.55 8.43 8.06 1x40A19 GLY 38 HA2 -0.15 -0.02 0.26 -0.51 4.01 3.58 1x40A19 GLY 38 HA3 -0.36 0.15 0.94 -0.51 4.01 4.23 1x40A19 PHE 39 H -0.08 0.58 0.26 -0.55 8.34 8.54 1x40A19 PHE 39 HA 0.10 0.11 0.96 -0.75 4.62 5.03 1x40A19 PHE 39 HB2 0.32 -0.08 0.03 -0.04 3.15 3.37 1x40A19 PHE 39 HB3 0.18 -0.04 -0.11 -0.04 3.06 3.05 1x40A19 PHE 39 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.20 1x40A19 PHE 39 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.20 1x40A19 PHE 39 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.13 1x40A19 THR 40 H 0.19 0.19 0.10 -0.55 8.28 8.22 1x40A19 THR 40 HA 0.40 0.17 0.77 -0.75 4.39 4.98 1x40A19 THR 40 HB 0.13 -0.03 0.04 -0.04 4.32 4.42 1x40A19 THR 40 HG23 0.06 0.02 -0.13 -0.04 1.22 1.14 1x40A19 THR 41 H 0.12 0.12 0.14 -0.55 8.28 8.12 1x40A19 THR 41 HA 0.04 -0.04 1.10 -0.75 4.39 4.74 1x40A19 THR 41 HB 0.02 0.04 0.10 -0.04 4.32 4.43 1x40A19 THR 41 HG23 0.05 0.04 -0.27 -0.04 1.22 1.00 1x40A19 VAL 42 H -0.03 0.82 0.26 -0.55 8.24 8.74 1x40A19 VAL 42 HA -0.28 0.11 0.38 -0.75 4.13 3.59 1x40A19 VAL 42 HB -0.08 -0.05 0.14 -0.04 2.12 2.08 1x40A19 VAL 42 HG13 -0.24 0.03 -0.07 -0.04 0.97 0.65 1x40A19 VAL 42 HG23 -0.16 0.02 -0.11 -0.04 0.95 0.67 1x40A19 LYS 43 H -0.03 0.07 -0.12 -0.55 8.42 7.79 1x40A19 LYS 43 HA -0.04 0.19 0.35 -0.75 4.32 4.07 1x40A19 LYS 43 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1x40A19 LYS 43 HB3 0.01 -0.03 -0.05 -0.04 1.79 1.67 1x40A19 LYS 43 HG2 0.01 0.01 -0.05 -0.04 1.46 1.38 1x40A19 LYS 43 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1x40A19 LYS 43 HD2 -0.00 0.13 0.01 -0.04 1.69 1.79 1x40A19 LYS 43 HD3 -0.02 0.00 0.04 -0.04 1.68 1.67 1x40A19 LYS 43 HE2 -0.00 0.06 -0.07 -0.04 2.99 2.93 1x40A19 LYS 43 HE3 -0.00 -0.15 -0.06 -0.04 2.99 2.74 1x40A19 ASP 44 H 0.02 0.14 -0.73 -0.55 8.40 7.28 1x40A19 ASP 44 HA 0.09 0.15 0.51 -0.75 4.63 4.61 1x40A19 ASP 44 HB2 0.18 0.17 0.14 -0.04 2.71 3.17 1x40A19 ASP 44 HB3 0.40 0.13 0.15 -0.04 2.70 3.35 1x40A19 CYS 45 H -0.09 0.56 -0.43 -0.55 8.50 8.00 1x40A19 CYS 45 HA -0.30 0.13 0.67 -0.75 4.58 4.32 1x40A19 CYS 45 HB2 -0.26 0.12 0.08 -0.04 2.97 2.88 1x40A19 CYS 45 HB3 -0.23 -0.06 0.11 -0.04 2.97 2.75 1x40A19 ALA 46 H -0.04 0.26 -0.54 -0.55 8.40 7.53 1x40A19 ALA 46 HA -0.05 0.10 0.45 -0.75 4.34 4.08 1x40A19 ALA 46 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1x40A19 ALA 47 H -0.02 0.13 -0.38 -0.55 8.40 7.57 1x40A19 ALA 47 HA -0.01 0.23 0.77 -0.75 4.34 4.58 1x40A19 ALA 47 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 1x40A19 ILE 48 H -0.09 0.33 -0.53 -0.55 8.25 7.41 1x40A19 ILE 48 HA -0.08 0.13 0.79 -0.75 4.18 4.26 1x40A19 ILE 48 HB -0.20 0.18 0.08 -0.04 1.89 1.91 1x40A19 ILE 48 HG12 -0.40 0.04 -0.07 -0.04 1.49 1.03 1x40A19 ILE 48 HG13 -0.38 0.01 -0.06 -0.04 1.21 0.74 1x40A19 ILE 48 HG23 -0.18 -0.04 -0.14 -0.04 0.93 0.53 1x40A19 ILE 48 HD13 -1.19 0.00 -0.08 -0.04 0.88 -0.43 1x40A19 ASN 49 H -0.06 0.15 0.19 -0.55 8.53 8.26 1x40A19 ASN 49 HA -0.04 0.27 0.78 -0.75 4.76 5.02 1x40A19 ASN 49 HB2 -0.02 -0.01 -0.01 -0.04 2.88 2.79 1x40A19 ASN 49 HB3 -0.02 -0.09 0.09 -0.04 2.79 2.72 1x40A19 ASN 49 HD21 -0.02 -0.04 -0.40 -0.04 7.03 6.52 1x40A19 ASN 49 HD22 -0.02 0.10 -0.33 -0.04 7.74 7.45 1x40A19 ASP 50 H -0.02 0.27 0.14 -0.55 8.40 8.24 1x40A19 ASP 50 HA -0.03 0.08 0.38 -0.75 4.63 4.30 1x40A19 ASP 50 HB2 -0.02 0.01 0.08 -0.04 2.71 2.75 1x40A19 ASP 50 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 1x40A19 SER 51 H -0.02 0.10 -0.25 -0.55 8.46 7.74 1x40A19 SER 51 HA -0.02 0.09 0.31 -0.75 4.49 4.12 1x40A19 SER 51 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.86 1x40A19 SER 51 HB3 -0.01 0.08 -0.07 -0.04 3.93 3.89 1x40A19 LEU 52 H -0.04 0.28 -0.43 -0.55 8.37 7.64 1x40A19 LEU 52 HA -0.02 0.13 0.53 -0.75 4.35 4.24 1x40A19 LEU 52 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 1x40A19 LEU 52 HB3 -0.07 0.04 0.25 -0.04 1.64 1.82 1x40A19 LEU 52 HG -0.08 -0.02 -0.20 -0.04 1.64 1.30 1x40A19 LEU 52 HD13 0.05 0.00 0.04 -0.04 0.93 0.98 1x40A19 LEU 52 HD23 0.06 -0.01 0.02 -0.04 0.89 0.91 1x40A19 LEU 53 H -0.09 0.42 0.04 -0.55 8.37 8.20 1x40A19 LEU 53 HA -0.22 0.01 0.38 -0.75 4.35 3.77 1x40A19 LEU 53 HB2 -0.08 0.12 0.21 -0.04 1.64 1.84 1x40A19 LEU 53 HB3 -0.15 -0.02 0.02 -0.04 1.64 1.44 1x40A19 LEU 53 HG -0.03 0.05 0.02 -0.04 1.64 1.64 1x40A19 LEU 53 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1x40A19 LEU 53 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 1x40A19 GLN 54 H -0.07 0.50 -0.19 -0.55 8.47 8.16 1x40A19 GLN 54 HA -0.08 0.28 0.37 -0.75 4.36 4.17 1x40A19 GLN 54 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 1x40A19 GLN 54 HB3 -0.04 -0.08 0.05 -0.04 2.02 1.91 1x40A19 GLN 54 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.31 1x40A19 GLN 54 HG3 -0.03 0.14 -0.34 -0.04 2.39 2.12 1x40A19 GLN 54 HE21 -0.02 -0.07 0.00 -0.04 6.97 6.85 1x40A19 GLN 54 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1x40A19 LYS 55 H -0.06 0.24 -0.89 -0.55 8.42 7.17 1x40A19 LYS 55 HA -0.02 0.10 0.64 -0.75 4.32 4.29 1x40A19 LYS 55 HB2 -0.02 0.18 0.23 -0.04 1.87 2.22 1x40A19 LYS 55 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1x40A19 LYS 55 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1x40A19 LYS 55 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 1x40A19 LYS 55 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1x40A19 LYS 55 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 1x40A19 LYS 55 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.88 1x40A19 LYS 55 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1x40A19 ILE 56 H -0.07 0.43 0.06 -0.55 8.25 8.13 1x40A19 ILE 56 HA 0.02 0.07 0.42 -0.75 4.18 3.94 1x40A19 ILE 56 HB 0.01 -0.03 0.01 -0.04 1.89 1.84 1x40A19 ILE 56 HG12 -0.21 -0.00 0.24 -0.04 1.49 1.47 1x40A19 ILE 56 HG13 -0.18 -0.20 0.15 -0.04 1.21 0.94 1x40A19 ILE 56 HG23 -0.02 0.00 -0.03 -0.04 0.93 0.84 1x40A19 ILE 56 HD13 -0.43 -0.05 -0.06 -0.04 0.88 0.30 1x40A19 GLY 57 H -0.07 0.25 -0.42 -0.55 8.43 7.64 1x40A19 GLY 57 HA2 0.02 0.09 0.16 -0.51 4.01 3.78 1x40A19 GLY 57 HA3 0.04 0.07 0.52 -0.51 4.01 4.12 1x40A19 ILE 58 H -0.26 0.14 0.02 -0.55 8.25 7.60 1x40A19 ILE 58 HA -0.22 -0.10 0.30 -0.75 4.18 3.40 1x40A19 ILE 58 HB -0.26 0.15 -0.19 -0.04 1.89 1.54 1x40A19 ILE 58 HG12 -1.70 -0.06 -0.04 -0.04 1.49 -0.35 1x40A19 ILE 58 HG13 -1.00 -0.02 0.04 -0.04 1.21 0.19 1x40A19 ILE 58 HG23 -0.15 -0.04 -0.17 -0.04 0.93 0.54 1x40A19 ILE 58 HD13 -0.34 -0.01 0.01 -0.04 0.88 0.50 1x40A19 SER 59 H 0.08 -0.02 0.25 -0.55 8.46 8.22 1x40A19 SER 59 HA 0.01 0.14 0.53 -0.75 4.49 4.41 1x40A19 SER 59 HB2 0.07 -0.07 0.22 -0.04 3.95 4.12 1x40A19 SER 59 HB3 0.03 -0.09 0.02 -0.04 3.93 3.86 1x40A19 PRO 60 HA 0.01 0.08 0.46 -0.51 4.44 4.48 1x40A19 PRO 60 HB2 -0.00 -0.15 -0.05 -0.04 2.28 2.04 1x40A19 PRO 60 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1x40A19 PRO 60 HG2 0.26 -0.04 -0.00 -0.04 2.03 2.20 1x40A19 PRO 60 HG3 0.12 0.09 0.05 -0.04 2.03 2.25 1x40A19 PRO 60 HD2 0.17 -0.06 0.18 -0.04 3.68 3.93 1x40A19 PRO 60 HD3 0.09 0.17 0.17 -0.04 3.65 4.04 1x40A19 THR 61 H 0.00 0.14 0.20 -0.55 8.28 8.07 1x40A19 THR 61 HA 0.01 0.23 0.71 -0.75 4.39 4.59 1x40A19 THR 61 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 1x40A19 THR 61 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1x40A19 GLY 62 H -0.01 0.13 0.12 -0.55 8.43 8.12 1x40A19 GLY 62 HA2 0.01 0.09 0.35 -0.51 4.01 3.95 1x40A19 GLY 62 HA3 -0.04 0.10 0.31 -0.51 4.01 3.88 1x40A19 HIS 63 H 0.08 0.01 -0.76 -0.55 8.41 7.19 1x40A19 HIS 63 HA 0.05 0.15 0.61 -0.75 4.63 4.69 1x40A19 HIS 63 HB2 0.16 -0.01 -0.07 -0.04 3.26 3.31 1x40A19 HIS 63 HB3 0.29 0.02 -0.11 -0.04 3.20 3.36 1x40A19 HIS 63 HD2 0.03 0.03 -0.07 -0.04 6.97 6.91 1x40A19 HIS 63 HE1 -0.03 0.03 0.00 -0.04 7.75 7.70 1x40A19 ARG 64 H 0.09 0.16 -0.14 -0.55 8.46 8.01 1x40A19 ARG 64 HA -0.01 0.01 0.38 -0.75 4.34 3.97 1x40A19 ARG 64 HB2 -0.01 0.20 0.26 -0.04 1.90 2.31 1x40A19 ARG 64 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.78 1x40A19 ARG 64 HG2 -0.04 -0.10 0.06 -0.04 1.67 1.54 1x40A19 ARG 64 HG3 -0.11 0.01 -0.04 -0.04 1.67 1.49 1x40A19 ARG 64 HD2 -0.06 -0.06 0.02 -0.04 3.22 3.07 1x40A19 ARG 64 HD3 -0.04 0.16 -0.05 -0.04 3.22 3.25 1x40A19 ARG 65 H 0.04 0.55 -0.22 -0.55 8.46 8.29 1x40A19 ARG 65 HA 0.03 0.05 0.48 -0.75 4.34 4.14 1x40A19 ARG 65 HB2 0.03 0.07 0.02 -0.04 1.90 1.98 1x40A19 ARG 65 HB3 0.02 0.02 -0.06 -0.04 1.80 1.74 1x40A19 ARG 65 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1x40A19 ARG 65 HG3 0.01 -0.01 -0.06 -0.04 1.67 1.57 1x40A19 ARG 65 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1x40A19 ARG 65 HD3 0.01 0.01 -0.04 -0.04 3.22 3.17 1x40A19 ARG 66 H 0.07 0.29 -0.21 -0.55 8.46 8.06 1x40A19 ARG 66 HA 0.04 0.02 0.38 -0.75 4.34 4.03 1x40A19 ARG 66 HB2 0.08 0.10 0.19 -0.04 1.90 2.23 1x40A19 ARG 66 HB3 0.09 0.06 0.16 -0.04 1.80 2.07 1x40A19 ARG 66 HG2 -0.03 -0.02 -0.14 -0.04 1.67 1.44 1x40A19 ARG 66 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 1x40A19 ARG 66 HD2 0.07 0.00 0.00 -0.04 3.22 3.26 1x40A19 ARG 66 HD3 -0.00 0.03 0.03 -0.04 3.22 3.24 1x40A19 ILE 67 H 0.07 0.52 -0.34 -0.55 8.25 7.94 1x40A19 ILE 67 HA 0.05 0.02 0.37 -0.75 4.18 3.87 1x40A19 ILE 67 HB 0.13 0.13 0.13 -0.04 1.89 2.23 1x40A19 ILE 67 HG12 0.08 -0.08 -0.01 -0.04 1.49 1.43 1x40A19 ILE 67 HG13 0.06 0.18 0.06 -0.04 1.21 1.47 1x40A19 ILE 67 HG23 0.46 -0.02 -0.19 -0.04 0.93 1.14 1x40A19 ILE 67 HD13 0.10 -0.04 -0.11 -0.04 0.88 0.79 1x40A19 LEU 68 H 0.09 0.39 -0.10 -0.55 8.37 8.20 1x40A19 LEU 68 HA 0.07 0.03 0.37 -0.75 4.35 4.06 1x40A19 LEU 68 HB2 0.03 0.09 0.15 -0.04 1.64 1.87 1x40A19 LEU 68 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 1x40A19 LEU 68 HG 0.04 0.05 0.06 -0.04 1.64 1.74 1x40A19 LEU 68 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1x40A19 LEU 68 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1x40A19 LYS 69 H 0.06 0.60 -0.24 -0.55 8.42 8.29 1x40A19 LYS 69 HA 0.03 -0.01 0.35 -0.75 4.32 3.94 1x40A19 LYS 69 HB2 0.03 -0.01 0.08 -0.04 1.87 1.94 1x40A19 LYS 69 HB3 0.04 0.25 0.21 -0.04 1.79 2.25 1x40A19 LYS 69 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1x40A19 LYS 69 HG3 0.03 -0.01 -0.35 -0.04 1.46 1.10 1x40A19 LYS 69 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1x40A19 LYS 69 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1x40A19 LYS 69 HE2 0.02 -0.04 0.07 -0.04 2.99 3.01 1x40A19 LYS 69 HE3 0.02 -0.00 0.05 -0.04 2.99 3.02 1x40A19 GLN 70 H 0.10 0.47 -0.11 -0.55 8.47 8.39 1x40A19 GLN 70 HA 0.08 0.00 0.45 -0.75 4.36 4.14 1x40A19 GLN 70 HB2 0.23 0.15 0.16 -0.04 2.15 2.66 1x40A19 GLN 70 HB3 0.23 -0.06 0.02 -0.04 2.02 2.16 1x40A19 GLN 70 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 1x40A19 GLN 70 HG3 -0.07 0.03 0.05 -0.04 2.39 2.36 1x40A19 GLN 70 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 1x40A19 GLN 70 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 1x40A19 LEU 71 H 0.22 0.45 -0.18 -0.55 8.37 8.32 1x40A19 LEU 71 HA -0.12 -0.09 0.36 -0.75 4.35 3.74 1x40A19 LEU 71 HB2 0.01 0.11 0.23 -0.04 1.64 1.96 1x40A19 LEU 71 HB3 -0.11 0.04 -0.02 -0.04 1.64 1.52 1x40A19 LEU 71 HG -0.04 0.17 -0.03 -0.04 1.64 1.70 1x40A19 LEU 71 HD13 -0.09 -0.00 -0.09 -0.04 0.93 0.71 1x40A19 LEU 71 HD23 -0.88 -0.03 -0.00 -0.04 0.89 -0.06 1x40A19 GLN 72 H 0.03 0.68 -0.22 -0.55 8.47 8.42 1x40A19 GLN 72 HA -0.01 0.05 0.42 -0.75 4.36 4.07 1x40A19 GLN 72 HB2 0.02 0.18 0.19 -0.04 2.15 2.50 1x40A19 GLN 72 HB3 0.00 -0.04 -0.01 -0.04 2.02 1.93 1x40A19 GLN 72 HG2 -0.00 -0.00 0.02 -0.04 2.40 2.37 1x40A19 GLN 72 HG3 0.00 0.05 0.01 -0.04 2.39 2.41 1x40A19 GLN 72 HE21 0.02 0.08 -0.27 -0.04 6.97 6.76 1x40A19 GLN 72 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.54 1x40A19 ILE 73 H 0.02 0.42 0.02 -0.55 8.25 8.17 1x40A19 ILE 73 HA 0.01 0.02 0.39 -0.75 4.18 3.84 1x40A19 ILE 73 HB 0.03 0.04 0.19 -0.04 1.89 2.10 1x40A19 ILE 73 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 1x40A19 ILE 73 HG13 0.02 0.07 0.14 -0.04 1.21 1.39 1x40A19 ILE 73 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1x40A19 ILE 73 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1x40A19 ILE 74 H 0.03 0.74 -0.08 -0.55 8.25 8.39 1x40A19 ILE 74 HA 0.01 0.01 0.44 -0.75 4.18 3.88 1x40A19 ILE 74 HB -0.02 0.04 0.11 -0.04 1.89 1.98 1x40A19 ILE 74 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 1x40A19 ILE 74 HG13 0.07 0.18 0.10 -0.04 1.21 1.51 1x40A19 ILE 74 HG23 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1x40A19 ILE 74 HD13 0.19 -0.05 -0.08 -0.04 0.88 0.90 1x40A19 LEU 75 H -0.03 0.65 -0.00 -0.55 8.37 8.44 1x40A19 LEU 75 HA -0.03 -0.10 0.32 -0.75 4.35 3.78 1x40A19 LEU 75 HB2 -0.03 0.15 0.22 -0.04 1.64 1.94 1x40A19 LEU 75 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1x40A19 LEU 75 HG -0.09 -0.10 0.07 -0.04 1.64 1.47 1x40A19 LEU 75 HD13 -0.07 -0.05 -0.15 -0.04 0.93 0.62 1x40A19 LEU 75 HD23 -0.06 -0.05 -0.07 -0.04 0.89 0.67 1x40A19 SER 76 H -0.01 0.42 -0.63 -0.55 8.46 7.69 1x40A19 SER 76 HA -0.00 -0.01 0.33 -0.75 4.49 4.05 1x40A19 SER 76 HB2 -0.00 0.14 0.13 -0.04 3.95 4.18 1x40A19 SER 76 HB3 -0.00 0.07 0.11 -0.04 3.93 4.07 1x40A19 LYS 77 H -0.00 0.42 -0.05 -0.55 8.42 8.23 1x40A19 LYS 77 HA -0.01 -0.03 0.41 -0.75 4.32 3.95 1x40A19 LYS 77 HB2 -0.01 0.20 0.23 -0.04 1.87 2.26 1x40A19 LYS 77 HB3 -0.01 -0.10 0.02 -0.04 1.79 1.67 1x40A19 LYS 77 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.46 1x40A19 LYS 77 HG3 -0.00 0.07 0.10 -0.04 1.46 1.58 1x40A19 LYS 77 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 1x40A19 LYS 77 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1x40A19 LYS 77 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1x40A19 LYS 77 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1x40A19 MET 78 H -0.01 0.32 -0.41 -0.55 8.47 7.82 1x40A19 MET 78 HA -0.00 -0.07 0.40 -0.75 4.52 4.09 1x40A19 MET 78 HB2 -0.01 0.26 0.23 -0.04 2.15 2.60 1x40A19 MET 78 HB3 -0.01 -0.08 0.09 -0.04 2.03 1.99 1x40A19 MET 78 HG2 -0.01 -0.11 -0.15 -0.04 2.63 2.32 1x40A19 MET 78 HG3 -0.01 0.08 -0.07 -0.04 2.56 2.52 1x40A19 MET 78 HE3 -0.03 -0.06 -0.05 -0.04 2.10 1.92 1x40A19 GLN 79 H 0.00 0.54 0.47 -0.55 8.47 8.93 1x40A19 GLN 79 HA 0.01 0.18 0.82 -0.75 4.36 4.62 1x40A19 GLN 79 HB2 0.01 0.15 0.05 -0.04 2.15 2.32 1x40A19 GLN 79 HB3 0.02 0.00 0.15 -0.04 2.02 2.15 1x40A19 GLN 79 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.34 1x40A19 GLN 79 HG3 0.03 -0.07 -0.23 -0.04 2.39 2.07 1x40A19 GLN 79 HE21 0.01 0.04 0.01 -0.04 6.97 7.00 1x40A19 GLN 79 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64 1x40A19 ASP 80 H 0.01 0.17 0.12 -0.55 8.40 8.15 1x40A19 ASP 80 HA 0.02 0.13 0.53 -0.75 4.63 4.56 1x40A19 ASP 80 HB2 0.01 -0.11 0.26 -0.04 2.71 2.83 1x40A19 ASP 80 HB3 0.01 0.16 0.19 -0.04 2.70 3.02 1x40A19 ILE 81 H 0.03 0.64 -0.54 -0.55 8.25 7.83 1x40A19 ILE 81 HA 0.05 0.16 0.94 -0.75 4.18 4.57 1x40A19 ILE 81 HB 0.18 0.08 0.03 -0.04 1.89 2.13 1x40A19 ILE 81 HG12 0.05 -0.09 -0.08 -0.04 1.49 1.33 1x40A19 ILE 81 HG13 0.05 0.05 0.04 -0.04 1.21 1.31 1x40A19 ILE 81 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.81 1x40A19 ILE 81 HD13 0.07 0.00 -0.00 -0.04 0.88 0.91 1x40A19 PRO 82 HA 0.06 0.05 0.43 -0.51 4.44 4.47 1x40A19 PRO 82 HB2 0.08 0.07 -0.03 -0.04 2.28 2.37 1x40A19 PRO 82 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1x40A19 PRO 82 HG2 0.05 0.03 -0.03 -0.04 2.03 2.04 1x40A19 PRO 82 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 1x40A19 PRO 82 HD2 0.08 0.09 0.21 -0.04 3.68 4.02 1x40A19 PRO 82 HD3 0.03 0.16 0.18 -0.04 3.65 3.98 1x40A19 ILE 83 H 0.07 0.08 0.16 -0.55 8.25 8.02 1x40A19 ILE 83 HA 0.03 0.14 0.63 -0.75 4.18 4.22 1x40A19 ILE 83 HB 0.04 -0.02 0.18 -0.04 1.89 2.04 1x40A19 ILE 83 HG12 0.03 -0.01 0.12 -0.04 1.49 1.58 1x40A19 ILE 83 HG13 0.01 -0.04 0.07 -0.04 1.21 1.22 1x40A19 ILE 83 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1x40A19 ILE 83 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 1x40A19 TYR 84 H -0.13 0.32 0.16 -0.55 8.29 8.09 1x40A19 TYR 84 HA 0.00 0.02 0.57 -0.75 4.56 4.39 1x40A19 TYR 84 HB2 0.00 -0.04 0.02 -0.04 3.06 3.00 1x40A19 TYR 84 HB3 0.00 0.09 -0.35 -0.04 2.98 2.68 1x40A19 TYR 84 HD2 0.00 0.07 -0.26 -0.04 7.15 6.92 1x40A19 TYR 84 HE2 0.00 0.01 -0.03 -0.04 6.85 6.78 1x40A19 ALA 85 H 0.07 0.13 0.10 -0.55 8.40 8.16 1x40A19 ALA 85 HA 0.00 0.01 0.26 -0.75 4.34 3.86 1x40A19 ALA 85 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 1x40A19 SER 86 H -0.05 -0.05 -0.31 -0.55 8.46 7.50 1x40A19 SER 86 HA -0.11 0.10 0.39 -0.75 4.49 4.12 1x40A19 SER 86 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.94 1x40A19 SER 86 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 1x40A19 GLY 87 H -0.07 0.25 0.25 -0.55 8.43 8.32 1x40A19 GLY 87 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.76 1x40A19 GLY 87 HA3 -0.02 0.16 0.95 -0.51 4.01 4.58 1x40A19 PRO 88 HA -0.01 0.05 0.42 -0.51 4.44 4.39 1x40A19 PRO 88 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.22 1x40A19 PRO 88 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1x40A19 PRO 88 HG2 -0.00 -0.02 -0.13 -0.04 2.03 1.83 1x40A19 PRO 88 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.98 1x40A19 PRO 88 HD2 -0.02 0.23 -0.29 -0.04 3.68 3.56 1x40A19 PRO 88 HD3 -0.01 0.08 0.13 -0.04 3.65 3.80 1x40A19 SER 89 H -0.00 0.14 0.15 -0.55 8.46 8.20 1x40A19 SER 89 HA 0.00 0.20 0.95 -0.75 4.49 4.89 1x40A19 SER 89 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 1x40A19 SER 89 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 1x40A19 SER 90 H 0.03 0.15 0.11 -0.55 8.46 8.20 1x40A19 SER 90 HA 0.02 -0.03 0.39 -0.75 4.49 4.12 1x40A19 SER 90 HB2 0.04 0.01 0.13 -0.04 3.95 4.10 1x40A19 SER 90 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 1x40A19 GLY 91 H 0.01 0.06 0.12 -0.55 8.43 8.08 1x40A19 GLY 91 HA2 0.01 0.02 0.16 -0.51 4.01 3.69 1x40A19 GLY 91 HA3 0.01 0.26 0.72 -0.51 4.01 4.48