============================================================================= 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 -1.616 -2.131 -2.544 -99.200 -91.000 TYR 30 0.840 -2.470 -12.399 0.750 -99.200 -91.000 HIS 33 0.900 -2.747 -12.313 5.869 -99.200 -91.000 PHE 34 1.000 -1.015 -5.610 3.137 -99.200 -91.000 HIS 35 0.900 -7.652 -3.424 7.966 -99.200 -91.000 PHE 39 1.000 2.037 -2.501 7.369 -99.200 -91.000 HIS 63 0.900 -1.541 -14.509 -4.265 -99.200 -91.000 TYR 84 0.840 15.430 15.920 1.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x40A4 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.59 1x40A4 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.61 1x40A4 SER 2 H -0.00 0.11 0.09 -0.55 8.46 8.10 1x40A4 SER 2 HA 0.00 0.19 0.94 -0.75 4.49 4.86 1x40A4 SER 2 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 1x40A4 SER 2 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 1x40A4 SER 3 H 0.00 0.31 0.18 -0.55 8.46 8.41 1x40A4 SER 3 HA 0.01 0.03 0.56 -0.75 4.49 4.33 1x40A4 SER 3 HB2 0.01 0.06 -0.08 -0.04 3.95 3.90 1x40A4 SER 3 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.80 1x40A4 GLY 4 H 0.02 0.09 0.00 -0.55 8.43 8.00 1x40A4 GLY 4 HA2 0.02 0.10 0.47 -0.51 4.01 4.09 1x40A4 GLY 4 HA3 0.03 0.05 0.45 -0.51 4.01 4.02 1x40A4 SER 5 H 0.02 0.11 0.12 -0.55 8.46 8.17 1x40A4 SER 5 HA 0.01 0.19 0.67 -0.75 4.49 4.61 1x40A4 SER 5 HB2 0.01 -0.03 0.15 -0.04 3.95 4.05 1x40A4 SER 5 HB3 0.01 -0.01 0.27 -0.04 3.93 4.16 1x40A4 SER 6 H 0.01 0.50 0.07 -0.55 8.46 8.50 1x40A4 SER 6 HA 0.01 0.16 0.77 -0.75 4.49 4.68 1x40A4 SER 6 HB2 0.02 -0.02 0.00 -0.04 3.95 3.91 1x40A4 SER 6 HB3 0.02 0.00 -0.20 -0.04 3.93 3.71 1x40A4 GLY 7 H 0.01 0.16 -0.04 -0.55 8.43 8.01 1x40A4 GLY 7 HA2 0.01 0.11 0.44 -0.51 4.01 4.05 1x40A4 GLY 7 HA3 0.01 0.00 0.39 -0.51 4.01 3.90 1x40A4 MET 8 H 0.01 0.13 0.13 -0.55 8.47 8.19 1x40A4 MET 8 HA 0.01 0.17 0.84 -0.75 4.52 4.79 1x40A4 MET 8 HB2 0.01 -0.02 0.10 -0.04 2.15 2.19 1x40A4 MET 8 HB3 0.01 0.09 0.05 -0.04 2.03 2.13 1x40A4 MET 8 HG2 0.01 0.01 0.02 -0.04 2.63 2.62 1x40A4 MET 8 HG3 0.01 0.04 0.02 -0.04 2.56 2.58 1x40A4 MET 8 HE3 0.00 0.02 -0.05 -0.04 2.10 2.03 1x40A4 SER 9 H 0.01 0.15 0.18 -0.55 8.46 8.25 1x40A4 SER 9 HA 0.01 0.21 0.91 -0.75 4.49 4.87 1x40A4 SER 9 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 1x40A4 SER 9 HB3 0.01 0.04 -0.07 -0.04 3.93 3.86 1x40A4 SER 10 H 0.01 0.15 0.16 -0.55 8.46 8.23 1x40A4 SER 10 HA 0.01 0.15 0.83 -0.75 4.49 4.72 1x40A4 SER 10 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 1x40A4 SER 10 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 1x40A4 VAL 11 H 0.01 0.11 0.15 -0.55 8.24 7.96 1x40A4 VAL 11 HA 0.01 0.03 0.35 -0.75 4.13 3.76 1x40A4 VAL 11 HB 0.01 0.04 0.12 -0.04 2.12 2.24 1x40A4 VAL 11 HG13 0.01 -0.00 -0.00 -0.04 0.97 0.93 1x40A4 VAL 11 HG23 0.01 0.02 -0.11 -0.04 0.95 0.82 1x40A4 SER 12 H 0.01 0.13 0.11 -0.55 8.46 8.17 1x40A4 SER 12 HA 0.01 0.13 0.66 -0.75 4.49 4.54 1x40A4 SER 12 HB2 0.01 -0.08 0.10 -0.04 3.95 3.93 1x40A4 SER 12 HB3 0.01 0.11 0.12 -0.04 3.93 4.12 1x40A4 GLU 13 H 0.01 0.38 0.16 -0.55 8.60 8.60 1x40A4 GLU 13 HA 0.01 0.10 0.42 -0.75 4.29 4.07 1x40A4 GLU 13 HB2 0.01 -0.02 0.13 -0.04 2.09 2.16 1x40A4 GLU 13 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1x40A4 GLU 13 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1x40A4 GLU 13 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 1x40A4 VAL 14 H 0.01 0.02 -0.01 -0.55 8.24 7.71 1x40A4 VAL 14 HA 0.01 0.10 0.39 -0.75 4.13 3.87 1x40A4 VAL 14 HB 0.01 -0.01 0.12 -0.04 2.12 2.19 1x40A4 VAL 14 HG13 0.01 -0.06 -0.02 -0.04 0.97 0.85 1x40A4 VAL 14 HG23 0.01 0.04 0.01 -0.04 0.95 0.97 1x40A4 ASN 15 H 0.01 -0.10 -0.53 -0.55 8.53 7.37 1x40A4 ASN 15 HA 0.01 0.03 0.32 -0.75 4.76 4.36 1x40A4 ASN 15 HB2 0.01 -0.04 0.03 -0.04 2.88 2.84 1x40A4 ASN 15 HB3 0.01 0.18 -0.03 -0.04 2.79 2.91 1x40A4 ASN 15 HD21 0.01 0.10 -0.02 -0.04 7.03 7.08 1x40A4 ASN 15 HD22 0.01 -0.29 -0.01 -0.04 7.74 7.41 1x40A4 VAL 16 H 0.01 0.06 0.17 -0.55 8.24 7.92 1x40A4 VAL 16 HA 0.03 0.22 0.81 -0.75 4.13 4.43 1x40A4 VAL 16 HB 0.04 -0.06 0.02 -0.04 2.12 2.07 1x40A4 VAL 16 HG13 0.03 0.06 -0.31 -0.04 0.97 0.71 1x40A4 VAL 16 HG23 0.08 -0.03 -0.11 -0.04 0.95 0.85 1x40A4 ASP 17 H 0.03 0.20 0.15 -0.55 8.40 8.24 1x40A4 ASP 17 HA 0.05 0.07 0.58 -0.75 4.63 4.57 1x40A4 ASP 17 HB2 0.04 0.09 0.19 -0.04 2.71 2.99 1x40A4 ASP 17 HB3 0.04 -0.19 0.12 -0.04 2.70 2.63 1x40A4 ILE 18 H 0.06 0.80 0.40 -0.55 8.25 8.96 1x40A4 ILE 18 HA 0.02 0.05 0.19 -0.75 4.18 3.69 1x40A4 ILE 18 HB 0.06 0.02 -0.39 -0.04 1.89 1.54 1x40A4 ILE 18 HG12 -0.09 0.07 -0.12 -0.04 1.49 1.32 1x40A4 ILE 18 HG13 -0.39 -0.02 -0.11 -0.04 1.21 0.65 1x40A4 ILE 18 HG23 -0.12 0.02 -0.05 -0.04 0.93 0.75 1x40A4 ILE 18 HD13 -0.12 -0.00 -0.18 -0.04 0.88 0.53 1x40A4 LYS 19 H 0.01 0.12 -0.32 -0.55 8.42 7.69 1x40A4 LYS 19 HA -0.07 0.08 0.38 -0.75 4.32 3.96 1x40A4 LYS 19 HB2 0.01 0.06 0.11 -0.04 1.87 2.01 1x40A4 LYS 19 HB3 0.01 -0.07 0.11 -0.04 1.79 1.79 1x40A4 LYS 19 HG2 -0.03 -0.02 -0.13 -0.04 1.46 1.25 1x40A4 LYS 19 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 1x40A4 LYS 19 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 1x40A4 LYS 19 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1x40A4 LYS 19 HE2 0.00 0.04 -0.01 -0.04 2.99 2.97 1x40A4 LYS 19 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1x40A4 ASP 20 H 0.02 0.10 -0.07 -0.55 8.40 7.90 1x40A4 ASP 20 HA -0.01 0.02 0.31 -0.75 4.63 4.19 1x40A4 ASP 20 HB2 0.03 -0.02 0.10 -0.04 2.71 2.78 1x40A4 ASP 20 HB3 0.03 0.08 -0.06 -0.04 2.70 2.71 1x40A4 PHE 21 H 0.13 0.35 -0.74 -0.55 8.34 7.53 1x40A4 PHE 21 HA -0.04 0.06 0.36 -0.75 4.62 4.25 1x40A4 PHE 21 HB2 -0.04 -0.06 -0.06 -0.04 3.15 2.95 1x40A4 PHE 21 HB3 -0.09 0.12 0.04 -0.04 3.06 3.08 1x40A4 PHE 21 HD2 -0.14 0.05 -0.06 -0.04 7.28 7.09 1x40A4 PHE 21 HE2 -0.06 -0.06 -0.05 -0.04 7.38 7.17 1x40A4 PHE 21 HZ 0.02 0.18 0.04 -0.04 7.32 7.52 1x40A4 LEU 22 H -0.09 0.54 -0.11 -0.55 8.37 8.17 1x40A4 LEU 22 HA -0.55 0.10 0.51 -0.75 4.35 3.65 1x40A4 LEU 22 HB2 -0.16 0.03 0.12 -0.04 1.64 1.58 1x40A4 LEU 22 HB3 -0.20 -0.21 -0.81 -0.04 1.64 0.37 1x40A4 LEU 22 HG -0.14 0.24 0.00 -0.04 1.64 1.70 1x40A4 LEU 22 HD13 -0.24 -0.03 -0.15 -0.04 0.93 0.47 1x40A4 LEU 22 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.50 1x40A4 MET 23 H -0.12 0.56 0.06 -0.55 8.47 8.42 1x40A4 MET 23 HA -0.11 -0.09 0.29 -0.75 4.52 3.85 1x40A4 MET 23 HB2 -0.06 0.12 -0.05 -0.04 2.15 2.12 1x40A4 MET 23 HB3 -0.06 0.02 0.05 -0.04 2.03 1.99 1x40A4 MET 23 HG2 -0.07 -0.10 0.02 -0.04 2.63 2.44 1x40A4 MET 23 HG3 -0.06 0.21 -0.17 -0.04 2.56 2.50 1x40A4 MET 23 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.97 1x40A4 SER 24 H -0.16 0.13 -1.23 -0.55 8.46 6.66 1x40A4 SER 24 HA -0.08 0.04 0.44 -0.75 4.49 4.14 1x40A4 SER 24 HB2 -0.09 0.15 0.06 -0.04 3.95 4.04 1x40A4 SER 24 HB3 -0.17 0.10 0.05 -0.04 3.93 3.86 1x40A4 ILE 25 H -0.25 0.45 0.09 -0.55 8.25 7.99 1x40A4 ILE 25 HA -0.10 0.16 0.70 -0.75 4.18 4.18 1x40A4 ILE 25 HB -0.11 -0.05 0.08 -0.04 1.89 1.76 1x40A4 ILE 25 HG12 -0.51 0.22 0.25 -0.04 1.49 1.40 1x40A4 ILE 25 HG13 -0.25 -0.21 -0.07 -0.04 1.21 0.63 1x40A4 ILE 25 HG23 -0.16 0.03 0.00 -0.04 0.93 0.76 1x40A4 ILE 25 HD13 -0.26 -0.01 -0.09 -0.04 0.88 0.48 1x40A4 ASN 26 H -0.14 0.31 -0.52 -0.55 8.53 7.64 1x40A4 ASN 26 HA -0.11 -0.01 0.20 -0.75 4.76 4.09 1x40A4 ASN 26 HB2 -0.08 0.20 0.30 -0.04 2.88 3.26 1x40A4 ASN 26 HB3 -0.08 -0.09 0.16 -0.04 2.79 2.73 1x40A4 ASN 26 HD21 -0.05 -0.08 -0.01 -0.04 7.03 6.85 1x40A4 ASN 26 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 1x40A4 LEU 27 H -0.19 0.32 -0.36 -0.55 8.37 7.60 1x40A4 LEU 27 HA -0.29 0.22 0.80 -0.75 4.35 4.32 1x40A4 LEU 27 HB2 -0.16 0.05 -0.03 -0.04 1.64 1.46 1x40A4 LEU 27 HB3 0.02 -0.05 0.13 -0.04 1.64 1.69 1x40A4 LEU 27 HG 0.02 0.03 -0.07 -0.04 1.64 1.58 1x40A4 LEU 27 HD13 -0.51 -0.01 -0.03 -0.04 0.93 0.34 1x40A4 LEU 27 HD23 -0.11 0.00 -0.50 -0.04 0.89 0.24 1x40A4 GLU 28 H -0.17 0.24 -0.38 -0.55 8.60 7.75 1x40A4 GLU 28 HA -0.14 0.12 0.35 -0.75 4.29 3.87 1x40A4 GLU 28 HB2 -0.11 0.07 -0.09 -0.04 2.09 1.92 1x40A4 GLU 28 HB3 -0.09 0.03 0.03 -0.04 1.99 1.91 1x40A4 GLU 28 HG2 -0.09 0.07 -0.01 -0.04 2.34 2.28 1x40A4 GLU 28 HG3 -0.13 -0.13 -0.18 -0.04 2.34 1.87 1x40A4 GLN 29 H -0.24 0.15 -0.25 -0.55 8.47 7.58 1x40A4 GLN 29 HA -0.16 0.07 0.30 -0.75 4.36 3.82 1x40A4 GLN 29 HB2 -0.25 0.04 0.05 -0.04 2.15 1.94 1x40A4 GLN 29 HB3 -0.23 0.04 0.06 -0.04 2.02 1.85 1x40A4 GLN 29 HG2 -0.56 -0.02 -0.07 -0.04 2.40 1.71 1x40A4 GLN 29 HG3 -1.25 0.04 -0.29 -0.04 2.39 0.85 1x40A4 GLN 29 HE21 -1.01 0.00 -0.05 -0.04 6.97 5.87 1x40A4 GLN 29 HE22 -0.15 0.00 -0.03 -0.04 7.69 7.47 1x40A4 TYR 30 H -0.18 0.24 -1.08 -0.55 8.29 6.72 1x40A4 TYR 30 HA -0.14 0.09 0.72 -0.75 4.56 4.48 1x40A4 TYR 30 HB2 0.07 0.21 0.09 -0.04 3.06 3.39 1x40A4 TYR 30 HB3 0.47 -0.06 0.13 -0.04 2.98 3.49 1x40A4 TYR 30 HD2 0.17 0.05 -0.08 -0.04 7.15 7.24 1x40A4 TYR 30 HE2 0.17 0.01 -0.08 -0.04 6.85 6.91 1x40A4 LEU 31 H -0.07 0.29 -0.40 -0.55 8.37 7.64 1x40A4 LEU 31 HA -0.15 0.14 0.72 -0.75 4.35 4.31 1x40A4 LEU 31 HB2 -0.10 0.20 0.10 -0.04 1.64 1.80 1x40A4 LEU 31 HB3 -0.05 -0.01 0.05 -0.04 1.64 1.58 1x40A4 LEU 31 HG -0.18 -0.00 -0.05 -0.04 1.64 1.36 1x40A4 LEU 31 HD13 -0.25 -0.01 0.03 -0.04 0.93 0.66 1x40A4 LEU 31 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1x40A4 LEU 32 H -0.08 0.15 0.05 -0.55 8.37 7.95 1x40A4 LEU 32 HA 0.12 0.11 0.50 -0.75 4.35 4.33 1x40A4 LEU 32 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 1x40A4 LEU 32 HB3 -0.04 0.04 0.05 -0.04 1.64 1.65 1x40A4 LEU 32 HG 0.05 0.04 0.01 -0.04 1.64 1.70 1x40A4 LEU 32 HD13 0.10 0.01 -0.10 -0.04 0.93 0.90 1x40A4 LEU 32 HD23 0.08 -0.00 0.01 -0.04 0.89 0.94 1x40A4 HIS 33 H -0.17 0.05 -0.15 -0.55 8.41 7.60 1x40A4 HIS 33 HA 0.08 0.16 0.28 -0.75 4.63 4.41 1x40A4 HIS 33 HB2 0.25 -0.04 -0.04 -0.04 3.26 3.40 1x40A4 HIS 33 HB3 0.02 0.07 -0.14 -0.04 3.20 3.11 1x40A4 HIS 33 HD2 0.09 0.05 -0.05 -0.04 6.97 7.02 1x40A4 HIS 33 HE1 0.44 -0.01 -0.09 -0.04 7.75 8.05 1x40A4 PHE 34 H 0.60 0.13 -0.42 -0.55 8.34 8.10 1x40A4 PHE 34 HA 0.35 0.06 0.32 -0.75 4.62 4.59 1x40A4 PHE 34 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 1x40A4 PHE 34 HB3 0.21 0.09 -0.01 -0.04 3.06 3.31 1x40A4 PHE 34 HD2 0.15 -0.02 -0.03 -0.04 7.28 7.33 1x40A4 PHE 34 HE2 0.04 -0.03 -0.04 -0.04 7.38 7.31 1x40A4 PHE 34 HZ 0.14 -0.04 -0.05 -0.04 7.32 7.33 1x40A4 HIS 35 H 0.16 0.35 -0.13 -0.55 8.41 8.24 1x40A4 HIS 35 HA 0.09 0.02 0.31 -0.75 4.63 4.30 1x40A4 HIS 35 HB2 0.08 0.08 0.26 -0.04 3.26 3.65 1x40A4 HIS 35 HB3 0.04 -0.01 0.01 -0.04 3.20 3.21 1x40A4 HIS 35 HD2 0.09 0.05 0.03 -0.04 6.97 7.10 1x40A4 HIS 35 HE1 0.03 -0.06 0.02 -0.04 7.75 7.69 1x40A4 GLU 36 H 0.17 0.51 -0.02 -0.55 8.60 8.72 1x40A4 GLU 36 HA 0.03 -0.03 0.33 -0.75 4.29 3.86 1x40A4 GLU 36 HB2 0.09 0.14 0.10 -0.04 2.09 2.39 1x40A4 GLU 36 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 1x40A4 GLU 36 HG2 0.07 -0.08 0.06 -0.04 2.34 2.36 1x40A4 GLU 36 HG3 0.08 -0.05 -0.00 -0.04 2.34 2.33 1x40A4 SER 37 H -0.01 0.38 -0.47 -0.55 8.46 7.81 1x40A4 SER 37 HA -0.17 -0.02 0.44 -0.75 4.49 3.99 1x40A4 SER 37 HB2 -0.09 0.19 0.17 -0.04 3.95 4.18 1x40A4 SER 37 HB3 -0.66 -0.03 0.08 -0.04 3.93 3.27 1x40A4 GLY 38 H -0.24 0.50 -0.02 -0.55 8.43 8.13 1x40A4 GLY 38 HA2 -0.14 -0.00 0.27 -0.51 4.01 3.63 1x40A4 GLY 38 HA3 -0.33 0.16 0.96 -0.51 4.01 4.29 1x40A4 PHE 39 H -0.08 0.45 0.03 -0.55 8.34 8.18 1x40A4 PHE 39 HA 0.08 0.12 0.92 -0.75 4.62 4.99 1x40A4 PHE 39 HB2 0.30 -0.10 -0.03 -0.04 3.15 3.28 1x40A4 PHE 39 HB3 0.17 -0.01 -0.17 -0.04 3.06 3.01 1x40A4 PHE 39 HD2 -0.08 -0.03 -0.12 -0.04 7.28 7.00 1x40A4 PHE 39 HE2 -0.12 0.01 -0.10 -0.04 7.38 7.12 1x40A4 PHE 39 HZ -0.07 0.00 -0.11 -0.04 7.32 7.10 1x40A4 THR 40 H 0.20 0.17 0.11 -0.55 8.28 8.21 1x40A4 THR 40 HA 0.30 0.19 0.81 -0.75 4.39 4.94 1x40A4 THR 40 HB 0.11 -0.03 0.04 -0.04 4.32 4.40 1x40A4 THR 40 HG23 0.09 0.05 -0.08 -0.04 1.22 1.24 1x40A4 THR 41 H 0.12 0.10 0.16 -0.55 8.28 8.11 1x40A4 THR 41 HA 0.04 -0.02 1.03 -0.75 4.39 4.69 1x40A4 THR 41 HB 0.02 0.01 0.03 -0.04 4.32 4.34 1x40A4 THR 41 HG23 0.05 0.03 -0.27 -0.04 1.22 0.98 1x40A4 VAL 42 H -0.04 0.68 0.20 -0.55 8.24 8.53 1x40A4 VAL 42 HA -0.29 0.10 0.32 -0.75 4.13 3.51 1x40A4 VAL 42 HB -0.08 -0.10 0.11 -0.04 2.12 2.01 1x40A4 VAL 42 HG13 -0.23 0.02 -0.07 -0.04 0.97 0.66 1x40A4 VAL 42 HG23 -0.20 0.08 -0.03 -0.04 0.95 0.76 1x40A4 LYS 43 H -0.03 0.04 -0.23 -0.55 8.42 7.64 1x40A4 LYS 43 HA -0.04 0.17 0.33 -0.75 4.32 4.03 1x40A4 LYS 43 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.84 1x40A4 LYS 43 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1x40A4 LYS 43 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 1x40A4 LYS 43 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.42 1x40A4 LYS 43 HD2 -0.00 0.09 -0.08 -0.04 1.69 1.67 1x40A4 LYS 43 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1x40A4 LYS 43 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1x40A4 LYS 43 HE3 0.00 -0.09 -0.02 -0.04 2.99 2.84 1x40A4 ASP 44 H 0.03 0.03 -0.26 -0.55 8.40 7.65 1x40A4 ASP 44 HA 0.08 0.09 0.38 -0.75 4.63 4.43 1x40A4 ASP 44 HB2 0.13 -0.20 0.20 -0.04 2.71 2.80 1x40A4 ASP 44 HB3 0.27 0.03 0.08 -0.04 2.70 3.03 1x40A4 CYS 45 H -0.09 0.33 -1.05 -0.55 8.50 7.14 1x40A4 CYS 45 HA -0.51 0.08 0.58 -0.75 4.58 3.98 1x40A4 CYS 45 HB2 -0.24 0.24 0.13 -0.04 2.97 3.05 1x40A4 CYS 45 HB3 -0.27 -0.08 0.13 -0.04 2.97 2.71 1x40A4 ALA 46 H -0.07 0.34 -0.46 -0.55 8.40 7.67 1x40A4 ALA 46 HA -0.06 0.09 0.49 -0.75 4.34 4.10 1x40A4 ALA 46 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 1x40A4 ALA 47 H -0.06 0.18 -0.27 -0.55 8.40 7.71 1x40A4 ALA 47 HA -0.03 0.21 0.75 -0.75 4.34 4.51 1x40A4 ALA 47 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1x40A4 ILE 48 H -0.13 0.39 -0.62 -0.55 8.25 7.33 1x40A4 ILE 48 HA -0.13 0.10 0.87 -0.75 4.18 4.27 1x40A4 ILE 48 HB -0.27 0.20 0.09 -0.04 1.89 1.86 1x40A4 ILE 48 HG12 -0.64 0.05 -0.13 -0.04 1.49 0.73 1x40A4 ILE 48 HG13 -0.67 -0.03 -0.13 -0.04 1.21 0.33 1x40A4 ILE 48 HG23 -0.22 -0.02 -0.18 -0.04 0.93 0.47 1x40A4 ILE 48 HD13 -1.81 -0.00 -0.09 -0.04 0.88 -1.07 1x40A4 ASN 49 H -0.07 0.11 0.20 -0.55 8.53 8.22 1x40A4 ASN 49 HA -0.04 0.28 0.74 -0.75 4.76 4.99 1x40A4 ASN 49 HB2 -0.02 0.01 0.12 -0.04 2.88 2.96 1x40A4 ASN 49 HB3 -0.03 0.18 -0.26 -0.04 2.79 2.64 1x40A4 ASN 49 HD21 -0.03 0.15 -0.01 -0.04 7.03 7.10 1x40A4 ASN 49 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 1x40A4 ASP 50 H -0.01 0.26 0.12 -0.55 8.40 8.23 1x40A4 ASP 50 HA -0.01 0.05 0.33 -0.75 4.63 4.25 1x40A4 ASP 50 HB2 -0.01 0.06 -0.01 -0.04 2.71 2.72 1x40A4 ASP 50 HB3 -0.00 0.05 0.11 -0.04 2.70 2.82 1x40A4 SER 51 H -0.02 0.07 -0.33 -0.55 8.46 7.63 1x40A4 SER 51 HA -0.02 0.11 0.36 -0.75 4.49 4.18 1x40A4 SER 51 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.92 1x40A4 SER 51 HB3 -0.02 0.04 -0.04 -0.04 3.93 3.86 1x40A4 LEU 52 H -0.04 0.04 -0.16 -0.55 8.37 7.66 1x40A4 LEU 52 HA -0.03 0.11 0.41 -0.75 4.35 4.09 1x40A4 LEU 52 HB2 -0.04 -0.03 0.25 -0.04 1.64 1.78 1x40A4 LEU 52 HB3 -0.09 0.00 0.20 -0.04 1.64 1.71 1x40A4 LEU 52 HG -0.01 0.11 0.06 -0.04 1.64 1.76 1x40A4 LEU 52 HD13 -0.06 0.01 -0.24 -0.04 0.93 0.61 1x40A4 LEU 52 HD23 0.07 0.01 0.05 -0.04 0.89 0.98 1x40A4 LEU 53 H -0.07 0.52 -0.13 -0.55 8.37 8.14 1x40A4 LEU 53 HA -0.17 0.01 0.37 -0.75 4.35 3.80 1x40A4 LEU 53 HB2 -0.04 0.11 0.13 -0.04 1.64 1.80 1x40A4 LEU 53 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.51 1x40A4 LEU 53 HG 0.04 -0.02 -0.04 -0.04 1.64 1.57 1x40A4 LEU 53 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 1x40A4 LEU 53 HD23 -0.07 0.00 -0.23 -0.04 0.89 0.54 1x40A4 GLN 54 H -0.06 0.48 -0.04 -0.55 8.47 8.30 1x40A4 GLN 54 HA -0.08 0.32 0.33 -0.75 4.36 4.17 1x40A4 GLN 54 HB2 -0.04 0.03 0.11 -0.04 2.15 2.21 1x40A4 GLN 54 HB3 -0.03 -0.10 0.10 -0.04 2.02 1.95 1x40A4 GLN 54 HG2 -0.03 -0.00 0.12 -0.04 2.40 2.45 1x40A4 GLN 54 HG3 -0.04 0.15 -0.31 -0.04 2.39 2.15 1x40A4 GLN 54 HE21 -0.02 -0.09 -0.11 -0.04 6.97 6.71 1x40A4 GLN 54 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 1x40A4 LYS 55 H -0.07 0.07 -1.21 -0.55 8.42 6.65 1x40A4 LYS 55 HA -0.05 0.08 0.62 -0.75 4.32 4.22 1x40A4 LYS 55 HB2 -0.04 0.16 0.09 -0.04 1.87 2.04 1x40A4 LYS 55 HB3 -0.04 0.08 0.24 -0.04 1.79 2.03 1x40A4 LYS 55 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 1x40A4 LYS 55 HG3 -0.02 -0.07 -0.03 -0.04 1.46 1.29 1x40A4 LYS 55 HD2 -0.03 0.01 -0.12 -0.04 1.69 1.51 1x40A4 LYS 55 HD3 -0.04 0.01 -0.34 -0.04 1.68 1.27 1x40A4 LYS 55 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1x40A4 LYS 55 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.90 1x40A4 ILE 56 H -0.09 0.62 0.19 -0.55 8.25 8.43 1x40A4 ILE 56 HA -0.07 0.03 0.34 -0.75 4.18 3.73 1x40A4 ILE 56 HB -0.07 -0.13 -0.08 -0.04 1.89 1.57 1x40A4 ILE 56 HG12 -0.17 0.24 0.33 -0.04 1.49 1.85 1x40A4 ILE 56 HG13 -0.21 -0.19 0.12 -0.04 1.21 0.89 1x40A4 ILE 56 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 1x40A4 ILE 56 HD13 -0.40 -0.07 -0.06 -0.04 0.88 0.31 1x40A4 GLY 57 H -0.19 0.26 -0.67 -0.55 8.43 7.28 1x40A4 GLY 57 HA2 -0.18 0.12 0.21 -0.51 4.01 3.65 1x40A4 GLY 57 HA3 -0.48 -0.01 0.47 -0.51 4.01 3.48 1x40A4 ILE 58 H -0.35 0.09 -0.04 -0.55 8.25 7.41 1x40A4 ILE 58 HA -0.27 -0.11 0.29 -0.75 4.18 3.33 1x40A4 ILE 58 HB -0.18 0.10 -0.25 -0.04 1.89 1.51 1x40A4 ILE 58 HG12 -1.32 -0.04 -0.03 -0.04 1.49 0.06 1x40A4 ILE 58 HG13 -0.42 -0.03 0.03 -0.04 1.21 0.75 1x40A4 ILE 58 HG23 -0.08 -0.04 -0.20 -0.04 0.93 0.58 1x40A4 ILE 58 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.67 1x40A4 SER 59 H 0.03 -0.03 0.20 -0.55 8.46 8.11 1x40A4 SER 59 HA -0.02 0.17 0.56 -0.75 4.49 4.46 1x40A4 SER 59 HB2 0.07 -0.08 0.22 -0.04 3.95 4.12 1x40A4 SER 59 HB3 0.03 -0.08 0.03 -0.04 3.93 3.87 1x40A4 PRO 60 HA -0.01 0.07 0.47 -0.51 4.44 4.46 1x40A4 PRO 60 HB2 -0.13 -0.13 -0.05 -0.04 2.28 1.92 1x40A4 PRO 60 HB3 -0.03 0.09 0.10 -0.04 2.02 2.14 1x40A4 PRO 60 HG2 0.31 -0.03 0.01 -0.04 2.03 2.28 1x40A4 PRO 60 HG3 0.19 0.09 0.05 -0.04 2.03 2.31 1x40A4 PRO 60 HD2 0.17 -0.08 0.19 -0.04 3.68 3.92 1x40A4 PRO 60 HD3 0.11 0.17 0.18 -0.04 3.65 4.07 1x40A4 THR 61 H -0.02 0.15 0.21 -0.55 8.28 8.06 1x40A4 THR 61 HA 0.01 0.21 0.69 -0.75 4.39 4.54 1x40A4 THR 61 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 1x40A4 THR 61 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1x40A4 GLY 62 H -0.05 0.12 0.10 -0.55 8.43 8.05 1x40A4 GLY 62 HA2 -0.00 0.08 0.33 -0.51 4.01 3.91 1x40A4 GLY 62 HA3 -0.08 0.10 0.29 -0.51 4.01 3.81 1x40A4 HIS 63 H -0.01 0.00 -0.89 -0.55 8.41 6.97 1x40A4 HIS 63 HA 0.09 0.15 0.52 -0.75 4.63 4.63 1x40A4 HIS 63 HB2 0.20 0.08 -0.08 -0.04 3.26 3.43 1x40A4 HIS 63 HB3 0.33 0.01 -0.08 -0.04 3.20 3.42 1x40A4 HIS 63 HD2 0.06 0.06 -0.13 -0.04 6.97 6.91 1x40A4 HIS 63 HE1 0.03 0.01 -0.03 -0.04 7.75 7.73 1x40A4 ARG 64 H 0.12 0.24 -0.06 -0.55 8.46 8.20 1x40A4 ARG 64 HA 0.09 0.01 0.37 -0.75 4.34 4.07 1x40A4 ARG 64 HB2 0.03 0.07 0.27 -0.04 1.90 2.23 1x40A4 ARG 64 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 1x40A4 ARG 64 HG2 -0.01 -0.08 -0.01 -0.04 1.67 1.53 1x40A4 ARG 64 HG3 0.01 0.24 0.11 -0.04 1.67 1.99 1x40A4 ARG 64 HD2 -0.01 -0.03 0.11 -0.04 3.22 3.24 1x40A4 ARG 64 HD3 -0.04 0.05 -0.05 -0.04 3.22 3.14 1x40A4 ARG 65 H 0.05 0.39 -0.11 -0.55 8.46 8.24 1x40A4 ARG 65 HA 0.04 -0.01 0.33 -0.75 4.34 3.95 1x40A4 ARG 65 HB2 0.04 0.08 0.02 -0.04 1.90 2.00 1x40A4 ARG 65 HB3 0.03 0.04 -0.05 -0.04 1.80 1.78 1x40A4 ARG 65 HG2 0.02 0.00 0.02 -0.04 1.67 1.67 1x40A4 ARG 65 HG3 0.02 -0.04 0.00 -0.04 1.67 1.62 1x40A4 ARG 65 HD2 0.02 0.04 -0.02 -0.04 3.22 3.21 1x40A4 ARG 65 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1x40A4 ARG 66 H 0.09 0.24 -0.46 -0.55 8.46 7.78 1x40A4 ARG 66 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1x40A4 ARG 66 HB2 0.08 0.04 0.15 -0.04 1.90 2.13 1x40A4 ARG 66 HB3 0.10 0.14 0.14 -0.04 1.80 2.13 1x40A4 ARG 66 HG2 -0.02 -0.02 -0.10 -0.04 1.67 1.50 1x40A4 ARG 66 HG3 0.01 -0.05 0.09 -0.04 1.67 1.68 1x40A4 ARG 66 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 1x40A4 ARG 66 HD3 -0.01 0.08 0.07 -0.04 3.22 3.32 1x40A4 ILE 67 H 0.12 0.53 -0.15 -0.55 8.25 8.20 1x40A4 ILE 67 HA 0.11 0.02 0.43 -0.75 4.18 3.98 1x40A4 ILE 67 HB 0.19 0.10 0.23 -0.04 1.89 2.37 1x40A4 ILE 67 HG12 0.18 -0.04 -0.00 -0.04 1.49 1.59 1x40A4 ILE 67 HG13 0.16 0.14 0.03 -0.04 1.21 1.50 1x40A4 ILE 67 HG23 0.50 -0.02 -0.16 -0.04 0.93 1.21 1x40A4 ILE 67 HD13 0.32 -0.04 -0.10 -0.04 0.88 1.03 1x40A4 LEU 68 H 0.12 0.58 0.03 -0.55 8.37 8.55 1x40A4 LEU 68 HA 0.10 0.03 0.35 -0.75 4.35 4.07 1x40A4 LEU 68 HB2 0.05 0.05 0.08 -0.04 1.64 1.78 1x40A4 LEU 68 HB3 0.03 0.00 -0.01 -0.04 1.64 1.63 1x40A4 LEU 68 HG 0.06 0.04 -0.03 -0.04 1.64 1.67 1x40A4 LEU 68 HD13 0.02 -0.06 -0.08 -0.04 0.93 0.77 1x40A4 LEU 68 HD23 -0.00 -0.05 -0.15 -0.04 0.89 0.64 1x40A4 LYS 69 H 0.08 0.64 -0.21 -0.55 8.42 8.37 1x40A4 LYS 69 HA 0.05 -0.04 0.33 -0.75 4.32 3.91 1x40A4 LYS 69 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 1x40A4 LYS 69 HB3 0.05 0.22 0.19 -0.04 1.79 2.21 1x40A4 LYS 69 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 1x40A4 LYS 69 HG3 0.04 0.00 -0.35 -0.04 1.46 1.11 1x40A4 LYS 69 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 1x40A4 LYS 69 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1x40A4 LYS 69 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1x40A4 LYS 69 HE3 0.03 -0.00 0.12 -0.04 2.99 3.10 1x40A4 GLN 70 H 0.11 0.42 -0.15 -0.55 8.47 8.30 1x40A4 GLN 70 HA 0.09 -0.00 0.45 -0.75 4.36 4.14 1x40A4 GLN 70 HB2 0.24 0.15 0.19 -0.04 2.15 2.68 1x40A4 GLN 70 HB3 0.25 -0.05 -0.00 -0.04 2.02 2.18 1x40A4 GLN 70 HG2 0.03 -0.03 0.06 -0.04 2.40 2.42 1x40A4 GLN 70 HG3 -0.06 0.04 0.06 -0.04 2.39 2.38 1x40A4 GLN 70 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1x40A4 GLN 70 HE22 0.03 0.00 -0.01 -0.04 7.69 7.66 1x40A4 LEU 71 H 0.29 0.48 -0.04 -0.55 8.37 8.55 1x40A4 LEU 71 HA -0.07 -0.09 0.34 -0.75 4.35 3.77 1x40A4 LEU 71 HB2 0.05 0.15 0.22 -0.04 1.64 2.02 1x40A4 LEU 71 HB3 -0.06 0.03 0.00 -0.04 1.64 1.57 1x40A4 LEU 71 HG 0.08 0.14 -0.00 -0.04 1.64 1.81 1x40A4 LEU 71 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1x40A4 LEU 71 HD23 -0.70 -0.03 0.03 -0.04 0.89 0.16 1x40A4 GLN 72 H 0.05 0.61 -0.42 -0.55 8.47 8.16 1x40A4 GLN 72 HA 0.00 0.02 0.45 -0.75 4.36 4.08 1x40A4 GLN 72 HB2 0.03 0.16 0.18 -0.04 2.15 2.48 1x40A4 GLN 72 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 1x40A4 GLN 72 HG2 0.02 0.13 0.00 -0.04 2.40 2.52 1x40A4 GLN 72 HG3 0.02 -0.07 -0.02 -0.04 2.39 2.28 1x40A4 GLN 72 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 1x40A4 GLN 72 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1x40A4 ILE 73 H 0.04 0.39 0.12 -0.55 8.25 8.25 1x40A4 ILE 73 HA 0.02 -0.01 0.38 -0.75 4.18 3.82 1x40A4 ILE 73 HB 0.05 0.05 0.18 -0.04 1.89 2.13 1x40A4 ILE 73 HG12 0.02 -0.04 0.06 -0.04 1.49 1.49 1x40A4 ILE 73 HG13 0.03 0.09 0.15 -0.04 1.21 1.44 1x40A4 ILE 73 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.83 1x40A4 ILE 73 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.82 1x40A4 ILE 74 H 0.04 0.71 -0.36 -0.55 8.25 8.10 1x40A4 ILE 74 HA 0.03 0.07 0.44 -0.75 4.18 3.95 1x40A4 ILE 74 HB -0.00 0.03 0.07 -0.04 1.89 1.95 1x40A4 ILE 74 HG12 0.09 -0.01 -0.08 -0.04 1.49 1.45 1x40A4 ILE 74 HG13 0.09 0.11 -0.09 -0.04 1.21 1.28 1x40A4 ILE 74 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 1x40A4 ILE 74 HD13 0.25 -0.03 -0.18 -0.04 0.88 0.88 1x40A4 LEU 75 H -0.02 0.64 0.11 -0.55 8.37 8.56 1x40A4 LEU 75 HA -0.02 -0.11 0.28 -0.75 4.35 3.75 1x40A4 LEU 75 HB2 -0.02 0.11 0.16 -0.04 1.64 1.85 1x40A4 LEU 75 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.61 1x40A4 LEU 75 HG -0.07 -0.05 0.09 -0.04 1.64 1.56 1x40A4 LEU 75 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.72 1x40A4 LEU 75 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 1x40A4 SER 76 H 0.00 0.57 -0.53 -0.55 8.46 7.96 1x40A4 SER 76 HA 0.01 0.01 0.47 -0.75 4.49 4.22 1x40A4 SER 76 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 1x40A4 SER 76 HB3 0.01 0.08 0.06 -0.04 3.93 4.04 1x40A4 LYS 77 H 0.01 0.45 -0.22 -0.55 8.42 8.11 1x40A4 LYS 77 HA 0.01 0.06 0.67 -0.75 4.32 4.31 1x40A4 LYS 77 HB2 0.01 -0.12 0.20 -0.04 1.87 1.92 1x40A4 LYS 77 HB3 0.01 0.04 0.16 -0.04 1.79 1.97 1x40A4 LYS 77 HG2 0.02 0.14 0.27 -0.04 1.46 1.84 1x40A4 LYS 77 HG3 0.01 0.00 -0.13 -0.04 1.46 1.30 1x40A4 LYS 77 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 1x40A4 LYS 77 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1x40A4 LYS 77 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1x40A4 LYS 77 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 1x40A4 MET 78 H 0.00 0.40 -0.80 -0.55 8.47 7.52 1x40A4 MET 78 HA 0.01 0.09 0.82 -0.75 4.52 4.67 1x40A4 MET 78 HB2 -0.00 0.13 -0.05 -0.04 2.15 2.18 1x40A4 MET 78 HB3 0.00 -0.15 -0.07 -0.04 2.03 1.77 1x40A4 MET 78 HG2 0.01 0.10 -0.27 -0.04 2.63 2.42 1x40A4 MET 78 HG3 0.00 0.27 -0.48 -0.04 2.56 2.32 1x40A4 MET 78 HE3 -0.02 -0.01 -0.20 -0.04 2.10 1.82 1x40A4 GLN 79 H 0.01 0.08 0.06 -0.55 8.47 8.07 1x40A4 GLN 79 HA 0.01 0.17 0.53 -0.75 4.36 4.31 1x40A4 GLN 79 HB2 0.01 0.02 0.21 -0.04 2.15 2.35 1x40A4 GLN 79 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1x40A4 GLN 79 HG2 0.01 -0.01 0.10 -0.04 2.40 2.46 1x40A4 GLN 79 HG3 0.01 0.01 0.11 -0.04 2.39 2.48 1x40A4 GLN 79 HE21 0.01 -0.01 0.04 -0.04 6.97 6.96 1x40A4 GLN 79 HE22 0.01 -0.07 0.08 -0.04 7.69 7.66 1x40A4 ASP 80 H 0.01 0.77 -0.20 -0.55 8.40 8.43 1x40A4 ASP 80 HA 0.01 0.14 0.79 -0.75 4.63 4.82 1x40A4 ASP 80 HB2 -0.00 -0.11 -0.06 -0.04 2.71 2.50 1x40A4 ASP 80 HB3 0.00 0.14 0.17 -0.04 2.70 2.97 1x40A4 ILE 81 H 0.03 0.17 -0.38 -0.55 8.25 7.52 1x40A4 ILE 81 HA 0.06 0.22 0.88 -0.75 4.18 4.58 1x40A4 ILE 81 HB 0.15 0.11 -0.01 -0.04 1.89 2.09 1x40A4 ILE 81 HG12 0.03 -0.08 -0.05 -0.04 1.49 1.35 1x40A4 ILE 81 HG13 0.06 -0.00 -0.02 -0.04 1.21 1.21 1x40A4 ILE 81 HG23 0.05 0.01 -0.04 -0.04 0.93 0.90 1x40A4 ILE 81 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1x40A4 PRO 82 HA 0.00 0.03 0.41 -0.51 4.44 4.37 1x40A4 PRO 82 HB2 -0.16 0.12 -0.02 -0.04 2.28 2.18 1x40A4 PRO 82 HB3 -0.05 0.01 0.09 -0.04 2.02 2.04 1x40A4 PRO 82 HG2 -0.07 0.02 0.02 -0.04 2.03 1.95 1x40A4 PRO 82 HG3 -0.04 0.03 0.06 -0.04 2.03 2.05 1x40A4 PRO 82 HD2 0.14 0.06 0.21 -0.04 3.68 4.06 1x40A4 PRO 82 HD3 0.04 0.20 0.20 -0.04 3.65 4.06 1x40A4 ILE 83 H -0.02 0.08 0.14 -0.55 8.25 7.90 1x40A4 ILE 83 HA 0.11 0.07 0.45 -0.75 4.18 4.06 1x40A4 ILE 83 HB -0.01 0.01 0.06 -0.04 1.89 1.91 1x40A4 ILE 83 HG12 0.01 -0.01 0.08 -0.04 1.49 1.53 1x40A4 ILE 83 HG13 0.01 0.02 0.00 -0.04 1.21 1.20 1x40A4 ILE 83 HG23 0.04 -0.04 -0.10 -0.04 0.93 0.79 1x40A4 ILE 83 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 1x40A4 TYR 84 H 0.22 0.14 0.13 -0.55 8.29 8.23 1x40A4 TYR 84 HA 0.00 0.20 0.92 -0.75 4.56 4.93 1x40A4 TYR 84 HB2 0.00 -0.03 0.12 -0.04 3.06 3.11 1x40A4 TYR 84 HB3 0.00 -0.01 -0.08 -0.04 2.98 2.85 1x40A4 TYR 84 HD2 0.00 0.01 -0.08 -0.04 7.15 7.03 1x40A4 TYR 84 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.78 1x40A4 ALA 85 H 0.01 0.27 0.06 -0.55 8.40 8.19 1x40A4 ALA 85 HA 0.04 0.01 0.89 -0.75 4.34 4.53 1x40A4 ALA 85 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1x40A4 SER 86 H 0.04 0.06 0.12 -0.55 8.46 8.13 1x40A4 SER 86 HA 0.04 0.04 0.32 -0.75 4.49 4.14 1x40A4 SER 86 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1x40A4 SER 86 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1x40A4 GLY 87 H 0.02 0.06 0.06 -0.55 8.43 8.02 1x40A4 GLY 87 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1x40A4 GLY 87 HA3 0.01 0.25 0.83 -0.51 4.01 4.59 1x40A4 PRO 88 HA 0.01 0.12 0.39 -0.51 4.44 4.45 1x40A4 PRO 88 HB2 0.01 0.03 0.09 -0.04 2.28 2.37 1x40A4 PRO 88 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1x40A4 PRO 88 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1x40A4 PRO 88 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1x40A4 PRO 88 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 1x40A4 PRO 88 HD3 0.01 0.04 0.19 -0.04 3.65 3.86 1x40A4 SER 89 H 0.01 -0.02 -0.86 -0.55 8.46 7.04 1x40A4 SER 89 HA 0.00 0.00 0.44 -0.75 4.49 4.18 1x40A4 SER 89 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1x40A4 SER 89 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 1x40A4 SER 90 H 0.00 0.10 0.17 -0.55 8.46 8.19 1x40A4 SER 90 HA 0.00 0.00 0.32 -0.75 4.49 4.06 1x40A4 SER 90 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 1x40A4 SER 90 HB3 0.00 -0.06 0.00 -0.04 3.93 3.83 1x40A4 GLY 91 H 0.00 0.20 -0.55 -0.55 8.43 7.54 1x40A4 GLY 91 HA2 0.00 0.24 0.71 -0.51 4.01 4.46 1x40A4 GLY 91 HA3 0.01 0.08 0.01 -0.51 4.01 3.59