============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 50 0.840 47.994 3.102 16.288 -99.200 -91.000 HIS 55 0.900 40.599 -5.220 5.264 -99.200 -91.000 PHE 60 1.000 37.123 -8.676 6.917 -99.200 -91.000 PHE 80 1.000 33.606 6.383 -13.687 -99.200 -91.000 TYR 84 0.840 30.074 7.899 -16.711 -99.200 -91.000 PHE 87 1.000 28.195 1.155 -20.986 -99.200 -91.000 TYR 91 0.840 26.028 -2.828 -21.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x5hA1 GLY 0 HA2 -0.00 0.05 0.19 -0.51 4.01 3.74 2x5hA1 GLY 0 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.68 2x5hA1 MET 1 H -0.01 0.18 0.13 -0.55 8.47 8.22 2x5hA1 MET 1 HA -0.01 0.09 0.43 -0.75 4.52 4.28 2x5hA1 MET 1 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 2x5hA1 MET 1 HB3 -0.01 -0.01 0.12 -0.04 2.03 2.09 2x5hA1 MET 1 HG2 -0.01 -0.00 -0.18 -0.04 2.63 2.40 2x5hA1 MET 1 HG3 -0.02 -0.00 0.05 -0.04 2.56 2.56 2x5hA1 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.08 2x5hA1 ALA 2 H -0.01 0.11 -0.11 -0.55 8.40 7.85 2x5hA1 ALA 2 HA -0.01 0.09 0.38 -0.75 4.34 4.05 2x5hA1 ALA 2 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 2x5hA1 SER 3 H -0.00 0.16 -0.28 -0.55 8.46 7.79 2x5hA1 SER 3 HA -0.00 0.06 0.52 -0.75 4.49 4.31 2x5hA1 SER 3 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2x5hA1 SER 3 HB3 -0.00 0.24 0.12 -0.04 3.93 4.24 2x5hA1 LEU 4 H -0.01 0.56 -0.06 -0.55 8.37 8.32 2x5hA1 LEU 4 HA -0.01 0.00 0.37 -0.75 4.35 3.95 2x5hA1 LEU 4 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 2x5hA1 LEU 4 HB3 -0.02 0.05 0.14 -0.04 1.64 1.77 2x5hA1 LEU 4 HG -0.04 -0.01 -0.12 -0.04 1.64 1.42 2x5hA1 LEU 4 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2x5hA1 LEU 4 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2x5hA1 LYS 5 H -0.02 0.61 -0.16 -0.55 8.42 8.29 2x5hA1 LYS 5 HA -0.05 -0.00 0.44 -0.75 4.32 3.96 2x5hA1 LYS 5 HB2 -0.02 0.01 0.11 -0.04 1.87 1.92 2x5hA1 LYS 5 HB3 -0.02 0.13 0.15 -0.04 1.79 2.01 2x5hA1 LYS 5 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 2x5hA1 LYS 5 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.37 2x5hA1 LYS 5 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2x5hA1 LYS 5 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 2x5hA1 LYS 5 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2x5hA1 LYS 5 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2x5hA1 GLU 6 H -0.01 0.44 -0.14 -0.55 8.60 8.35 2x5hA1 GLU 6 HA -0.00 0.02 0.52 -0.75 4.29 4.08 2x5hA1 GLU 6 HB2 -0.00 0.10 0.16 -0.04 2.09 2.31 2x5hA1 GLU 6 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 2x5hA1 GLU 6 HG2 -0.00 0.08 0.11 -0.04 2.34 2.48 2x5hA1 GLU 6 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2x5hA1 ILE 7 H -0.01 0.63 -0.09 -0.55 8.25 8.24 2x5hA1 ILE 7 HA 0.01 0.01 0.45 -0.75 4.18 3.90 2x5hA1 ILE 7 HB -0.00 0.10 0.16 -0.04 1.89 2.10 2x5hA1 ILE 7 HG12 0.01 -0.03 0.01 -0.04 1.49 1.43 2x5hA1 ILE 7 HG13 0.00 0.09 0.04 -0.04 1.21 1.30 2x5hA1 ILE 7 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2x5hA1 ILE 7 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 2x5hA1 ILE 8 H -0.03 0.69 -0.10 -0.55 8.25 8.26 2x5hA1 ILE 8 HA 0.01 -0.01 0.37 -0.75 4.18 3.80 2x5hA1 ILE 8 HB -0.11 0.14 0.18 -0.04 1.89 2.06 2x5hA1 ILE 8 HG12 -0.25 -0.06 -0.01 -0.04 1.49 1.13 2x5hA1 ILE 8 HG13 -0.09 0.13 0.06 -0.04 1.21 1.27 2x5hA1 ILE 8 HG23 -0.53 -0.02 -0.15 -0.04 0.93 0.20 2x5hA1 ILE 8 HD13 -0.17 -0.03 -0.08 -0.04 0.88 0.56 2x5hA1 ASP 9 H -0.00 0.54 -0.10 -0.55 8.40 8.29 2x5hA1 ASP 9 HA 0.07 0.01 0.42 -0.75 4.63 4.38 2x5hA1 ASP 9 HB2 0.01 0.09 0.18 -0.04 2.71 2.95 2x5hA1 ASP 9 HB3 0.02 -0.04 0.04 -0.04 2.70 2.68 2x5hA1 GLU 10 H 0.03 0.60 -0.16 -0.55 8.60 8.53 2x5hA1 GLU 10 HA 0.03 -0.00 0.40 -0.75 4.29 3.96 2x5hA1 GLU 10 HB2 0.02 0.08 0.15 -0.04 2.09 2.31 2x5hA1 GLU 10 HB3 0.02 -0.05 0.04 -0.04 1.99 1.95 2x5hA1 GLU 10 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2x5hA1 GLU 10 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 2x5hA1 LEU 11 H 0.07 0.63 -0.15 -0.55 8.37 8.37 2x5hA1 LEU 11 HA 0.04 0.00 0.46 -0.75 4.35 4.10 2x5hA1 LEU 11 HB2 0.09 0.18 0.07 -0.04 1.64 1.93 2x5hA1 LEU 11 HB3 0.21 0.05 0.04 -0.04 1.64 1.90 2x5hA1 LEU 11 HG 0.05 -0.03 -0.13 -0.04 1.64 1.48 2x5hA1 LEU 11 HD13 0.03 -0.04 -0.31 -0.04 0.93 0.56 2x5hA1 LEU 11 HD23 0.13 0.02 -0.19 -0.04 0.89 0.80 2x5hA1 GLY 12 H 0.16 0.56 -0.13 -0.55 8.43 8.47 2x5hA1 GLY 12 HA2 -0.03 -0.02 0.42 -0.51 4.01 3.87 2x5hA1 GLY 12 HA3 0.10 0.08 0.29 -0.51 4.01 3.96 2x5hA1 LYS 13 H 0.04 0.57 -0.10 -0.55 8.42 8.38 2x5hA1 LYS 13 HA 0.01 0.00 0.46 -0.75 4.32 4.03 2x5hA1 LYS 13 HB2 0.02 0.10 0.15 -0.04 1.87 2.11 2x5hA1 LYS 13 HB3 0.02 0.13 0.14 -0.04 1.79 2.03 2x5hA1 LYS 13 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 2x5hA1 LYS 13 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2x5hA1 LYS 13 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 2x5hA1 LYS 13 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2x5hA1 LYS 13 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2x5hA1 LYS 13 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2x5hA1 GLN 14 H 0.01 0.56 -0.15 -0.55 8.47 8.35 2x5hA1 GLN 14 HA -0.00 -0.00 0.44 -0.75 4.36 4.04 2x5hA1 GLN 14 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 2x5hA1 GLN 14 HB3 0.00 0.10 0.15 -0.04 2.02 2.24 2x5hA1 GLN 14 HG2 -0.01 -0.00 -0.12 -0.04 2.40 2.23 2x5hA1 GLN 14 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.35 2x5hA1 GLN 14 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 2x5hA1 GLN 14 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.64 2x5hA1 ALA 15 H -0.01 0.50 -0.15 -0.55 8.40 8.20 2x5hA1 ALA 15 HA -0.02 0.08 0.40 -0.75 4.34 4.04 2x5hA1 ALA 15 HB3 -0.06 -0.00 0.12 -0.04 1.41 1.43 2x5hA1 LYS 16 H -0.01 0.53 -0.18 -0.55 8.42 8.20 2x5hA1 LYS 16 HA -0.02 -0.00 0.46 -0.75 4.32 4.01 2x5hA1 LYS 16 HB2 -0.01 0.01 0.07 -0.04 1.87 1.89 2x5hA1 LYS 16 HB3 -0.00 0.10 0.15 -0.04 1.79 2.00 2x5hA1 LYS 16 HG2 -0.00 0.01 -0.13 -0.04 1.46 1.29 2x5hA1 LYS 16 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.36 2x5hA1 LYS 16 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2x5hA1 LYS 16 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2x5hA1 LYS 16 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 2x5hA1 LYS 16 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2x5hA1 GLU 17 H -0.01 0.57 -0.07 -0.55 8.60 8.55 2x5hA1 GLU 17 HA -0.00 0.03 0.40 -0.75 4.29 3.96 2x5hA1 GLU 17 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 2x5hA1 GLU 17 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 2x5hA1 GLU 17 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 2x5hA1 GLU 17 HG3 -0.00 0.13 0.09 -0.04 2.34 2.51 2x5hA1 GLN 18 H -0.01 0.50 -0.14 -0.55 8.47 8.28 2x5hA1 GLN 18 HA -0.01 0.10 0.58 -0.75 4.36 4.29 2x5hA1 GLN 18 HB2 -0.01 0.14 0.04 -0.04 2.15 2.28 2x5hA1 GLN 18 HB3 -0.01 -0.06 0.09 -0.04 2.02 1.99 2x5hA1 GLN 18 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 2x5hA1 GLN 18 HG3 -0.01 -0.04 -0.06 -0.04 2.39 2.24 2x5hA1 GLN 18 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2x5hA1 GLN 18 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 2x5hA1 ASN 19 H -0.01 0.21 -0.49 -0.55 8.53 7.69 2x5hA1 ASN 19 HA -0.01 0.05 0.31 -0.75 4.76 4.36 2x5hA1 ASN 19 HB2 -0.01 0.11 -0.09 -0.04 2.88 2.85 2x5hA1 ASN 19 HB3 -0.01 -0.09 0.17 -0.04 2.79 2.82 2x5hA1 ASN 19 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.92 2x5hA1 ASN 19 HD22 -0.01 -0.00 -0.18 -0.04 7.74 7.51 2x5hA1 LYS 20 H -0.02 0.38 0.01 -0.55 8.42 8.24 2x5hA1 LYS 20 HA -0.02 0.08 0.80 -0.75 4.32 4.43 2x5hA1 LYS 20 HB2 -0.02 -0.08 0.08 -0.04 1.87 1.82 2x5hA1 LYS 20 HB3 -0.01 0.16 -0.31 -0.04 1.79 1.59 2x5hA1 LYS 20 HG2 -0.02 -0.08 -0.30 -0.04 1.46 1.03 2x5hA1 LYS 20 HG3 -0.02 0.09 -0.65 -0.04 1.46 0.84 2x5hA1 LYS 20 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 2x5hA1 LYS 20 HD3 -0.01 0.06 -0.08 -0.04 1.68 1.61 2x5hA1 LYS 20 HE2 -0.02 -0.03 -0.12 -0.04 2.99 2.78 2x5hA1 LYS 20 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.89 2x5hA1 ILE 21 H -0.02 0.09 0.16 -0.55 8.25 7.93 2x5hA1 ILE 21 HA -0.04 0.35 0.90 -0.75 4.18 4.65 2x5hA1 ILE 21 HB -0.01 -0.05 0.12 -0.04 1.89 1.92 2x5hA1 ILE 21 HG12 -0.03 0.00 0.06 -0.04 1.49 1.48 2x5hA1 ILE 21 HG13 -0.02 -0.02 0.08 -0.04 1.21 1.21 2x5hA1 ILE 21 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 2x5hA1 ILE 21 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.79 2x5hA1 ALA 22 H -0.04 0.52 0.37 -0.55 8.40 8.70 2x5hA1 ALA 22 HA -0.02 0.16 0.85 -0.75 4.34 4.58 2x5hA1 ALA 22 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2x5hA1 SER 23 H -0.02 0.24 0.18 -0.55 8.46 8.32 2x5hA1 SER 23 HA 0.02 0.00 1.14 -0.75 4.49 4.91 2x5hA1 SER 23 HB2 -0.01 0.00 -0.11 -0.04 3.95 3.79 2x5hA1 SER 23 HB3 0.01 0.00 -0.20 -0.04 3.93 3.70 2x5hA1 ARG 24 H 0.03 0.66 0.33 -0.55 8.46 8.94 2x5hA1 ARG 24 HA -0.01 0.15 0.76 -0.75 4.34 4.48 2x5hA1 ARG 24 HB2 0.02 0.06 -0.04 -0.04 1.90 1.89 2x5hA1 ARG 24 HB3 0.03 -0.04 0.04 -0.04 1.80 1.78 2x5hA1 ARG 24 HG2 0.02 -0.06 -0.10 -0.04 1.67 1.49 2x5hA1 ARG 24 HG3 0.02 0.06 -0.53 -0.04 1.67 1.18 2x5hA1 ARG 24 HD2 0.01 0.06 0.01 -0.04 3.22 3.25 2x5hA1 ARG 24 HD3 -0.00 -0.10 0.13 -0.04 3.22 3.21 2x5hA1 ILE 25 H -0.00 0.16 0.11 -0.55 8.25 7.97 2x5hA1 ILE 25 HA 0.05 0.16 0.85 -0.75 4.18 4.49 2x5hA1 ILE 25 HB 0.03 -0.03 0.12 -0.04 1.89 1.96 2x5hA1 ILE 25 HG12 0.15 0.02 -0.10 -0.04 1.49 1.52 2x5hA1 ILE 25 HG13 0.01 -0.09 -0.09 -0.04 1.21 1.00 2x5hA1 ILE 25 HG23 0.07 0.02 -0.13 -0.04 0.93 0.85 2x5hA1 ILE 25 HD13 0.05 0.01 -0.04 -0.04 0.88 0.85 2x5hA1 MET 26 H 0.05 0.64 0.36 -0.55 8.47 8.97 2x5hA1 MET 26 HA 0.02 0.03 0.42 -0.75 4.52 4.24 2x5hA1 MET 26 HB2 0.04 -0.04 0.08 -0.04 2.15 2.18 2x5hA1 MET 26 HB3 0.02 0.01 -0.05 -0.04 2.03 1.97 2x5hA1 MET 26 HG2 0.04 0.04 -0.06 -0.04 2.63 2.61 2x5hA1 MET 26 HG3 0.03 -0.03 -0.11 -0.04 2.56 2.41 2x5hA1 MET 26 HE3 0.02 0.01 -0.19 -0.04 2.10 1.90 2x5hA1 LYS 27 H 0.02 0.14 0.11 -0.55 8.42 8.14 2x5hA1 LYS 27 HA 0.02 0.13 0.64 -0.75 4.32 4.36 2x5hA1 LYS 27 HB2 0.01 -0.02 0.21 -0.04 1.87 2.04 2x5hA1 LYS 27 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 2x5hA1 LYS 27 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2x5hA1 LYS 27 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2x5hA1 LYS 27 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2x5hA1 LYS 27 HD3 0.01 0.03 -0.04 -0.04 1.68 1.65 2x5hA1 LYS 27 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2x5hA1 LYS 27 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2x5hA1 ILE 28 H 0.02 0.34 0.09 -0.55 8.25 8.15 2x5hA1 ILE 28 HA 0.01 0.14 0.89 -0.75 4.18 4.47 2x5hA1 ILE 28 HB 0.02 -0.01 0.10 -0.04 1.89 1.95 2x5hA1 ILE 28 HG12 0.02 0.05 -0.13 -0.04 1.49 1.38 2x5hA1 ILE 28 HG13 0.02 -0.09 -0.51 -0.04 1.21 0.59 2x5hA1 ILE 28 HG23 0.01 0.02 -0.12 -0.04 0.93 0.81 2x5hA1 ILE 28 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2x5hA1 LYS 29 H 0.01 0.16 0.09 -0.55 8.42 8.12 2x5hA1 LYS 29 HA 0.01 0.03 0.38 -0.75 4.32 3.99 2x5hA1 LYS 29 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 2x5hA1 LYS 29 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 2x5hA1 LYS 29 HG2 0.01 0.02 0.03 -0.04 1.46 1.47 2x5hA1 LYS 29 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2x5hA1 LYS 29 HD2 0.01 -0.03 -0.21 -0.04 1.69 1.41 2x5hA1 LYS 29 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 2x5hA1 LYS 29 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2x5hA1 LYS 29 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2x5hA1 GLY 30 H 0.01 0.17 0.20 -0.55 8.43 8.26 2x5hA1 GLY 30 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 2x5hA1 GLY 30 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 2x5hA1 ILE 31 H 0.01 0.27 -0.18 -0.55 8.25 7.80 2x5hA1 ILE 31 HA 0.01 0.01 0.48 -0.75 4.18 3.93 2x5hA1 ILE 31 HB 0.01 0.05 0.06 -0.04 1.89 1.98 2x5hA1 ILE 31 HG12 0.01 0.04 -0.13 -0.04 1.49 1.37 2x5hA1 ILE 31 HG13 0.02 -0.04 0.04 -0.04 1.21 1.18 2x5hA1 ILE 31 HG23 0.01 -0.03 -0.31 -0.04 0.93 0.55 2x5hA1 ILE 31 HD13 0.01 0.07 0.04 -0.04 0.88 0.96 2x5hA1 LYS 32 H 0.00 0.01 0.22 -0.55 8.42 8.11 2x5hA1 LYS 32 HA 0.00 0.23 0.78 -0.75 4.32 4.58 2x5hA1 LYS 32 HB2 0.00 -0.07 0.12 -0.04 1.87 1.88 2x5hA1 LYS 32 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 2x5hA1 LYS 32 HG2 0.00 0.14 -0.04 -0.04 1.46 1.53 2x5hA1 LYS 32 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2x5hA1 LYS 32 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 2x5hA1 LYS 32 HD3 0.00 0.04 -0.04 -0.04 1.68 1.63 2x5hA1 LYS 32 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 2x5hA1 LYS 32 HE3 0.00 0.08 -0.07 -0.04 2.99 2.96 2x5hA1 ARG 33 H -0.01 -0.11 0.12 -0.55 8.46 7.92 2x5hA1 ARG 33 HA -0.02 0.23 0.95 -0.75 4.34 4.74 2x5hA1 ARG 33 HB2 -0.01 0.07 -0.25 -0.04 1.90 1.67 2x5hA1 ARG 33 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 2x5hA1 ARG 33 HG2 -0.04 -0.08 -0.11 -0.04 1.67 1.39 2x5hA1 ARG 33 HG3 -0.03 -0.00 0.09 -0.04 1.67 1.69 2x5hA1 ARG 33 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 2x5hA1 ARG 33 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.18 2x5hA1 ILE 34 H -0.01 0.02 0.16 -0.55 8.25 7.87 2x5hA1 ILE 34 HA -0.05 0.38 0.90 -0.75 4.18 4.67 2x5hA1 ILE 34 HB -0.00 -0.05 0.16 -0.04 1.89 1.96 2x5hA1 ILE 34 HG12 -0.03 0.05 -0.16 -0.04 1.49 1.31 2x5hA1 ILE 34 HG13 -0.02 -0.11 -0.05 -0.04 1.21 0.99 2x5hA1 ILE 34 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.69 2x5hA1 ILE 34 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2x5hA1 VAL 35 H -0.03 0.60 0.32 -0.55 8.24 8.58 2x5hA1 VAL 35 HA 0.03 0.13 0.75 -0.75 4.13 4.28 2x5hA1 VAL 35 HB 0.07 0.05 0.05 -0.04 2.12 2.25 2x5hA1 VAL 35 HG13 0.02 0.01 -0.20 -0.04 0.97 0.77 2x5hA1 VAL 35 HG23 0.04 0.03 -0.12 -0.04 0.95 0.86 2x5hA1 VAL 36 H 0.06 0.18 0.22 -0.55 8.24 8.15 2x5hA1 VAL 36 HA 0.11 0.26 0.99 -0.75 4.13 4.73 2x5hA1 VAL 36 HB 0.05 -0.06 0.14 -0.04 2.12 2.21 2x5hA1 VAL 36 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 2x5hA1 VAL 36 HG23 0.04 0.01 -0.07 -0.04 0.95 0.88 2x5hA1 GLN 37 H 0.18 0.88 0.41 -0.55 8.47 9.38 2x5hA1 GLN 37 HA 0.08 0.20 0.99 -0.75 4.36 4.87 2x5hA1 GLN 37 HB2 0.06 -0.01 -0.16 -0.04 2.15 1.99 2x5hA1 GLN 37 HB3 0.27 -0.00 0.04 -0.04 2.02 2.29 2x5hA1 GLN 37 HG2 0.08 0.02 -0.40 -0.04 2.40 2.06 2x5hA1 GLN 37 HG3 0.01 -0.04 -0.27 -0.04 2.39 2.05 2x5hA1 GLN 37 HE21 0.03 0.04 -0.17 -0.04 6.97 6.82 2x5hA1 GLN 37 HE22 0.13 -0.02 -0.23 -0.04 7.69 7.52 2x5hA1 LEU 38 H 0.06 0.65 0.35 -0.55 8.37 8.88 2x5hA1 LEU 38 HA 0.09 0.24 1.00 -0.75 4.35 4.93 2x5hA1 LEU 38 HB2 0.05 -0.04 0.06 -0.04 1.64 1.67 2x5hA1 LEU 38 HB3 0.07 -0.02 0.16 -0.04 1.64 1.80 2x5hA1 LEU 38 HG 0.20 0.04 -0.20 -0.04 1.64 1.64 2x5hA1 LEU 38 HD13 0.06 0.03 0.01 -0.04 0.93 0.99 2x5hA1 LEU 38 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 2x5hA1 ASN 39 H 0.12 0.71 0.38 -0.55 8.53 9.20 2x5hA1 ASN 39 HA 0.05 0.24 1.06 -0.75 4.76 5.36 2x5hA1 ASN 39 HB2 0.05 -0.10 0.01 -0.04 2.88 2.80 2x5hA1 ASN 39 HB3 0.02 0.06 -0.13 -0.04 2.79 2.71 2x5hA1 ASN 39 HD21 0.14 -0.01 -0.29 -0.04 7.03 6.83 2x5hA1 ASN 39 HD22 0.08 -0.07 -0.35 -0.04 7.74 7.35 2x5hA1 ALA 40 H -0.01 0.78 0.33 -0.55 8.40 8.95 2x5hA1 ALA 40 HA -0.55 0.16 0.88 -0.75 4.34 4.07 2x5hA1 ALA 40 HB3 -0.13 -0.02 -0.03 -0.04 1.41 1.19 2x5hA1 VAL 41 H -0.29 0.81 0.27 -0.55 8.24 8.48 2x5hA1 VAL 41 HA -0.07 0.14 0.69 -0.75 4.13 4.13 2x5hA1 VAL 41 HB -0.08 -0.03 0.02 -0.04 2.12 2.00 2x5hA1 VAL 41 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 2x5hA1 VAL 41 HG23 -0.03 0.00 -0.26 -0.04 0.95 0.62 2x5hA1 PRO 42 HA -0.06 0.15 0.60 -0.51 4.44 4.62 2x5hA1 PRO 42 HB2 -0.03 -0.05 -0.10 -0.04 2.28 2.06 2x5hA1 PRO 42 HB3 -0.04 0.04 -0.08 -0.04 2.02 1.90 2x5hA1 PRO 42 HG2 -0.03 -0.01 -0.09 -0.04 2.03 1.86 2x5hA1 PRO 42 HG3 -0.04 0.21 -0.17 -0.04 2.03 1.99 2x5hA1 PRO 42 HD2 -0.05 -0.01 0.08 -0.04 3.68 3.67 2x5hA1 PRO 42 HD3 -0.07 0.32 0.05 -0.04 3.65 3.92 2x5hA1 GLN 43 H -0.04 0.92 0.29 -0.55 8.47 9.09 2x5hA1 GLN 43 HA -0.02 0.10 0.69 -0.75 4.36 4.37 2x5hA1 GLN 43 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 2x5hA1 GLN 43 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 2x5hA1 GLN 43 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 2x5hA1 GLN 43 HG3 -0.02 0.12 -0.22 -0.04 2.39 2.22 2x5hA1 GLN 43 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.82 2x5hA1 GLN 43 HE22 -0.02 0.03 -0.13 -0.04 7.69 7.53 2x5hA1 ASP 44 H -0.01 0.18 0.01 -0.55 8.40 8.03 2x5hA1 ASP 44 HA -0.01 0.04 0.33 -0.75 4.63 4.24 2x5hA1 ASP 44 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.66 2x5hA1 ASP 44 HB3 -0.01 0.08 -0.06 -0.04 2.70 2.68 2x5hA1 GLY 45 H -0.01 0.08 -0.13 -0.55 8.43 7.82 2x5hA1 GLY 45 HA2 -0.01 0.00 0.26 -0.51 4.01 3.75 2x5hA1 GLY 45 HA3 -0.01 0.08 0.35 -0.51 4.01 3.92 2x5hA1 LYS 46 H -0.01 0.47 -0.49 -0.55 8.42 7.84 2x5hA1 LYS 46 HA -0.00 0.13 0.71 -0.75 4.32 4.40 2x5hA1 LYS 46 HB2 -0.01 0.14 0.04 -0.04 1.87 2.01 2x5hA1 LYS 46 HB3 -0.00 -0.01 -0.06 -0.04 1.79 1.68 2x5hA1 LYS 46 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 2x5hA1 LYS 46 HG3 0.00 0.07 -0.19 -0.04 1.46 1.29 2x5hA1 LYS 46 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2x5hA1 LYS 46 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2x5hA1 LYS 46 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2x5hA1 LYS 46 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2x5hA1 ILE 47 H -0.01 0.18 0.08 -0.55 8.25 7.95 2x5hA1 ILE 47 HA -0.12 0.19 0.78 -0.75 4.18 4.27 2x5hA1 ILE 47 HB -0.04 -0.03 0.10 -0.04 1.89 1.88 2x5hA1 ILE 47 HG12 -0.03 -0.04 -0.15 -0.04 1.49 1.23 2x5hA1 ILE 47 HG13 -0.04 0.01 -0.04 -0.04 1.21 1.09 2x5hA1 ILE 47 HG23 -0.51 -0.02 -0.19 -0.04 0.93 0.17 2x5hA1 ILE 47 HD13 -0.08 0.01 -0.24 -0.04 0.88 0.54 2x5hA1 ARG 48 H -0.14 0.62 0.24 -0.55 8.46 8.63 2x5hA1 ARG 48 HA 0.04 0.16 0.86 -0.75 4.34 4.64 2x5hA1 ARG 48 HB2 -0.04 0.06 0.06 -0.04 1.90 1.95 2x5hA1 ARG 48 HB3 0.02 0.00 0.11 -0.04 1.80 1.90 2x5hA1 ARG 48 HG2 0.03 -0.02 0.04 -0.04 1.67 1.67 2x5hA1 ARG 48 HG3 0.01 0.02 -0.23 -0.04 1.67 1.42 2x5hA1 ARG 48 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 2x5hA1 ARG 48 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2x5hA1 TYR 49 H 0.19 0.16 0.20 -0.55 8.29 8.30 2x5hA1 TYR 49 HA 0.01 0.38 1.20 -0.75 4.56 5.40 2x5hA1 TYR 49 HB2 0.01 -0.06 0.09 -0.04 3.06 3.05 2x5hA1 TYR 49 HB3 0.01 0.03 0.08 -0.04 2.98 3.07 2x5hA1 TYR 49 HD2 0.01 -0.01 -0.15 -0.04 7.15 6.96 2x5hA1 TYR 49 HE2 0.01 0.03 -0.09 -0.04 6.85 6.75 2x5hA1 SER 50 H 0.12 0.59 0.43 -0.55 8.46 9.05 2x5hA1 SER 50 HA 0.07 0.15 0.78 -0.75 4.49 4.73 2x5hA1 SER 50 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 2x5hA1 SER 50 HB3 0.03 0.02 -0.11 -0.04 3.93 3.84 2x5hA1 MET 51 H 0.05 0.31 0.31 -0.55 8.47 8.59 2x5hA1 MET 51 HA 0.08 0.38 1.10 -0.75 4.52 5.32 2x5hA1 MET 51 HB2 0.04 0.11 0.13 -0.04 2.15 2.38 2x5hA1 MET 51 HB3 0.05 -0.03 -0.04 -0.04 2.03 1.97 2x5hA1 MET 51 HG2 0.06 0.07 0.02 -0.04 2.63 2.73 2x5hA1 MET 51 HG3 0.06 -0.05 -0.21 -0.04 2.56 2.32 2x5hA1 MET 51 HE3 0.02 -0.03 -0.09 -0.04 2.10 1.96 2x5hA1 THR 52 H 0.12 0.63 0.38 -0.55 8.28 8.86 2x5hA1 THR 52 HA -0.01 0.16 0.98 -0.75 4.39 4.77 2x5hA1 THR 52 HB -0.21 0.11 -0.06 -0.04 4.32 4.13 2x5hA1 THR 52 HG23 0.03 -0.03 -0.26 -0.04 1.22 0.92 2x5hA1 ILE 53 H -0.08 0.62 0.35 -0.55 8.25 8.59 2x5hA1 ILE 53 HA 0.11 0.35 1.09 -0.75 4.18 4.97 2x5hA1 ILE 53 HB -0.00 0.01 -0.03 -0.04 1.89 1.83 2x5hA1 ILE 53 HG12 -0.04 0.08 0.04 -0.04 1.49 1.53 2x5hA1 ILE 53 HG13 -0.07 -0.09 0.03 -0.04 1.21 1.04 2x5hA1 ILE 53 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.75 2x5hA1 ILE 53 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.72 2x5hA1 HIS 54 H 0.11 0.53 0.29 -0.55 8.41 8.80 2x5hA1 HIS 54 HA -0.07 0.35 1.11 -0.75 4.63 5.27 2x5hA1 HIS 54 HB2 -0.32 -0.13 -0.16 -0.04 3.26 2.61 2x5hA1 HIS 54 HB3 -0.32 0.14 -0.05 -0.04 3.20 2.93 2x5hA1 HIS 54 HD2 0.08 0.04 -0.39 -0.04 6.97 6.67 2x5hA1 HIS 54 HE1 0.12 -0.02 -0.16 -0.04 7.75 7.66 2x5hA1 SER 55 H -0.09 0.59 0.22 -0.55 8.46 8.64 2x5hA1 SER 55 HA -0.12 0.09 0.75 -0.75 4.49 4.46 2x5hA1 SER 55 HB2 -0.06 0.02 0.10 -0.04 3.95 3.96 2x5hA1 SER 55 HB3 -0.08 0.21 0.21 -0.04 3.93 4.22 2x5hA1 GLN 56 H -0.17 0.71 0.34 -0.55 8.47 8.81 2x5hA1 GLN 56 HA -0.65 0.06 0.42 -0.75 4.36 3.43 2x5hA1 GLN 56 HB2 -0.07 0.02 0.20 -0.04 2.15 2.26 2x5hA1 GLN 56 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.96 2x5hA1 GLN 56 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 2x5hA1 GLN 56 HG3 -0.08 0.08 -0.04 -0.04 2.39 2.31 2x5hA1 GLN 56 HE21 0.04 0.02 -0.08 -0.04 6.97 6.91 2x5hA1 GLN 56 HE22 0.09 -0.03 -0.06 -0.04 7.69 7.64 2x5hA1 ASN 57 H -0.10 0.04 -0.25 -0.55 8.53 7.67 2x5hA1 ASN 57 HA 0.02 0.18 0.67 -0.75 4.76 4.88 2x5hA1 ASN 57 HB2 -0.03 -0.03 0.02 -0.04 2.88 2.80 2x5hA1 ASN 57 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 2x5hA1 ASN 57 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 2x5hA1 ASN 57 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 2x5hA1 ASN 58 H -0.13 0.33 -0.55 -0.55 8.53 7.64 2x5hA1 ASN 58 HA 0.08 0.06 0.43 -0.75 4.76 4.58 2x5hA1 ASN 58 HB2 0.02 0.21 -0.10 -0.04 2.88 2.97 2x5hA1 ASN 58 HB3 -0.00 -0.05 0.06 -0.04 2.79 2.75 2x5hA1 ASN 58 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2x5hA1 ASN 58 HD22 0.01 0.03 -0.01 -0.04 7.74 7.74 2x5hA1 PHE 59 H 0.35 0.17 0.04 -0.55 8.34 8.34 2x5hA1 PHE 59 HA 0.15 0.20 0.21 -0.75 4.62 4.43 2x5hA1 PHE 59 HB2 0.01 -0.02 0.05 -0.04 3.15 3.15 2x5hA1 PHE 59 HB3 0.04 0.01 -0.03 -0.04 3.06 3.04 2x5hA1 PHE 59 HD2 -0.33 -0.03 -0.07 -0.04 7.28 6.81 2x5hA1 PHE 59 HE2 -0.12 0.03 -0.06 -0.04 7.38 7.19 2x5hA1 PHE 59 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 2x5hA1 ARG 60 H 0.14 0.01 -0.38 -0.55 8.46 7.67 2x5hA1 ARG 60 HA 0.12 0.09 0.43 -0.75 4.34 4.23 2x5hA1 ARG 60 HB2 0.06 -0.02 -0.04 -0.04 1.90 1.85 2x5hA1 ARG 60 HB3 0.05 0.02 -0.00 -0.04 1.80 1.82 2x5hA1 ARG 60 HG2 0.08 0.02 -0.03 -0.04 1.67 1.71 2x5hA1 ARG 60 HG3 0.08 -0.05 -0.01 -0.04 1.67 1.64 2x5hA1 ARG 60 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 2x5hA1 ARG 60 HD3 0.04 0.02 -0.01 -0.04 3.22 3.22 2x5hA1 LYS 61 H 0.04 0.34 -0.19 -0.55 8.42 8.05 2x5hA1 LYS 61 HA -0.01 0.06 0.68 -0.75 4.32 4.29 2x5hA1 LYS 61 HB2 -0.03 0.03 0.28 -0.04 1.87 2.12 2x5hA1 LYS 61 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 2x5hA1 LYS 61 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 2x5hA1 LYS 61 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2x5hA1 LYS 61 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 2x5hA1 LYS 61 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 2x5hA1 LYS 61 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2x5hA1 LYS 61 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2x5hA1 GLN 62 H -0.05 0.32 0.26 -0.55 8.47 8.45 2x5hA1 GLN 62 HA -0.19 0.18 0.89 -0.75 4.36 4.49 2x5hA1 GLN 62 HB2 -0.63 -0.01 0.02 -0.04 2.15 1.50 2x5hA1 GLN 62 HB3 -0.28 0.18 -0.35 -0.04 2.02 1.52 2x5hA1 GLN 62 HG2 -0.04 0.16 -0.05 -0.04 2.40 2.43 2x5hA1 GLN 62 HG3 -0.10 -0.11 -0.31 -0.04 2.39 1.84 2x5hA1 GLN 62 HE21 0.24 -0.13 -0.11 -0.04 6.97 6.93 2x5hA1 GLN 62 HE22 0.18 0.40 0.02 -0.04 7.69 8.25 2x5hA1 ILE 63 H -0.16 0.49 0.36 -0.55 8.25 8.39 2x5hA1 ILE 63 HA -0.06 0.12 0.49 -0.75 4.18 3.97 2x5hA1 ILE 63 HB -0.04 0.01 0.16 -0.04 1.89 1.98 2x5hA1 ILE 63 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 2x5hA1 ILE 63 HG13 -0.04 0.03 -0.38 -0.04 1.21 0.79 2x5hA1 ILE 63 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.70 2x5hA1 ILE 63 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 2x5hA1 GLY 64 H -0.03 0.13 0.18 -0.55 8.43 8.16 2x5hA1 GLY 64 HA2 -0.02 0.17 0.81 -0.51 4.01 4.47 2x5hA1 GLY 64 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2x5hA1 ILE 65 H 0.01 0.70 0.36 -0.55 8.25 8.77 2x5hA1 ILE 65 HA 0.00 0.13 0.77 -0.75 4.18 4.33 2x5hA1 ILE 65 HB 0.01 -0.02 0.04 -0.04 1.89 1.88 2x5hA1 ILE 65 HG12 0.01 -0.02 -0.28 -0.04 1.49 1.16 2x5hA1 ILE 65 HG13 0.02 -0.02 -0.28 -0.04 1.21 0.89 2x5hA1 ILE 65 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.66 2x5hA1 ILE 65 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.66 2x5hA1 THR 66 H 0.01 0.14 0.17 -0.55 8.28 8.05 2x5hA1 THR 66 HA 0.02 0.26 0.65 -0.75 4.39 4.56 2x5hA1 THR 66 HB 0.01 0.07 0.18 -0.04 4.32 4.54 2x5hA1 THR 66 HG23 0.01 0.04 -0.11 -0.04 1.22 1.11 2x5hA1 PRO 67 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2x5hA1 PRO 67 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 2x5hA1 PRO 67 HB3 0.00 0.06 0.11 -0.04 2.02 2.16 2x5hA1 PRO 67 HG2 0.00 0.09 0.08 -0.04 2.03 2.16 2x5hA1 PRO 67 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 2x5hA1 PRO 67 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 2x5hA1 PRO 67 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 2x5hA1 GLN 68 H 0.01 0.11 -0.35 -0.55 8.47 7.69 2x5hA1 GLN 68 HA 0.00 0.12 0.37 -0.75 4.36 4.10 2x5hA1 GLN 68 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 2x5hA1 GLN 68 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2x5hA1 GLN 68 HG2 0.00 0.06 0.02 -0.04 2.40 2.44 2x5hA1 GLN 68 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 2x5hA1 GLN 68 HE21 0.01 0.05 0.05 -0.04 6.97 7.03 2x5hA1 GLN 68 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 2x5hA1 ASP 69 H 0.01 0.48 -0.39 -0.55 8.40 7.95 2x5hA1 ASP 69 HA 0.00 0.10 0.63 -0.75 4.63 4.61 2x5hA1 ASP 69 HB2 0.00 0.18 0.10 -0.04 2.71 2.95 2x5hA1 ASP 69 HB3 0.00 -0.02 0.15 -0.04 2.70 2.80 2x5hA1 ALA 70 H 0.01 0.38 -0.34 -0.55 8.40 7.90 2x5hA1 ALA 70 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2x5hA1 ALA 70 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2x5hA1 GLU 71 H 0.01 0.20 -0.15 -0.55 8.60 8.12 2x5hA1 GLU 71 HA 0.01 0.07 0.38 -0.75 4.29 4.00 2x5hA1 GLU 71 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2x5hA1 GLU 71 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 2x5hA1 GLU 71 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2x5hA1 GLU 71 HG3 0.01 -0.01 -0.20 -0.04 2.34 2.10 2x5hA1 ASP 72 H 0.00 0.13 -0.17 -0.55 8.40 7.81 2x5hA1 ASP 72 HA 0.00 0.04 0.42 -0.75 4.63 4.34 2x5hA1 ASP 72 HB2 -0.00 0.10 0.16 -0.04 2.71 2.93 2x5hA1 ASP 72 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 2x5hA1 LEU 73 H 0.01 0.51 -0.19 -0.55 8.37 8.14 2x5hA1 LEU 73 HA 0.01 0.01 0.36 -0.75 4.35 3.98 2x5hA1 LEU 73 HB2 0.01 0.11 0.13 -0.04 1.64 1.86 2x5hA1 LEU 73 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 2x5hA1 LEU 73 HG 0.00 0.14 0.03 -0.04 1.64 1.77 2x5hA1 LEU 73 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2x5hA1 LEU 73 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2x5hA1 LYS 74 H 0.02 0.55 -0.03 -0.55 8.42 8.39 2x5hA1 LYS 74 HA 0.02 0.01 0.52 -0.75 4.32 4.12 2x5hA1 LYS 74 HB2 0.02 0.09 0.16 -0.04 1.87 2.10 2x5hA1 LYS 74 HB3 0.02 -0.03 0.04 -0.04 1.79 1.77 2x5hA1 LYS 74 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 2x5hA1 LYS 74 HG3 0.01 0.18 0.07 -0.04 1.46 1.68 2x5hA1 LYS 74 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2x5hA1 LYS 74 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2x5hA1 LYS 74 HE2 0.01 -0.03 -0.35 -0.04 2.99 2.57 2x5hA1 LYS 74 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2x5hA1 LEU 75 H 0.02 0.60 -0.10 -0.55 8.37 8.35 2x5hA1 LEU 75 HA 0.06 0.01 0.47 -0.75 4.35 4.14 2x5hA1 LEU 75 HB2 0.02 0.10 0.16 -0.04 1.64 1.88 2x5hA1 LEU 75 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 2x5hA1 LEU 75 HG 0.02 0.10 0.04 -0.04 1.64 1.77 2x5hA1 LEU 75 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 2x5hA1 LEU 75 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 2x5hA1 ILE 76 H 0.03 0.60 -0.08 -0.55 8.25 8.25 2x5hA1 ILE 76 HA 0.06 0.02 0.50 -0.75 4.18 4.00 2x5hA1 ILE 76 HB 0.03 0.12 0.18 -0.04 1.89 2.18 2x5hA1 ILE 76 HG12 -0.04 -0.04 0.03 -0.04 1.49 1.40 2x5hA1 ILE 76 HG13 -0.01 0.15 0.10 -0.04 1.21 1.41 2x5hA1 ILE 76 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.82 2x5hA1 ILE 76 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 2x5hA1 ALA 77 H 0.05 0.62 -0.03 -0.55 8.40 8.49 2x5hA1 ALA 77 HA 0.07 -0.01 0.43 -0.75 4.34 4.07 2x5hA1 ALA 77 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2x5hA1 GLU 78 H 0.08 0.52 -0.23 -0.55 8.60 8.42 2x5hA1 GLU 78 HA 0.04 0.00 0.45 -0.75 4.29 4.03 2x5hA1 GLU 78 HB2 0.07 0.09 0.19 -0.04 2.09 2.41 2x5hA1 GLU 78 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 2x5hA1 GLU 78 HG2 0.02 -0.05 0.03 -0.04 2.34 2.31 2x5hA1 GLU 78 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 2x5hA1 PHE 79 H 0.24 0.60 -0.08 -0.55 8.34 8.56 2x5hA1 PHE 79 HA 0.16 -0.01 0.55 -0.75 4.62 4.57 2x5hA1 PHE 79 HB2 0.08 0.03 0.16 -0.04 3.15 3.37 2x5hA1 PHE 79 HB3 0.07 0.14 0.22 -0.04 3.06 3.44 2x5hA1 PHE 79 HD2 0.10 0.02 -0.11 -0.04 7.28 7.25 2x5hA1 PHE 79 HE2 -0.10 -0.00 -0.05 -0.04 7.38 7.19 2x5hA1 PHE 79 HZ -0.24 0.00 -0.03 -0.04 7.32 7.00 2x5hA1 LEU 80 H 0.26 0.66 -0.07 -0.55 8.37 8.68 2x5hA1 LEU 80 HA 0.14 -0.01 0.34 -0.75 4.35 4.07 2x5hA1 LEU 80 HB2 0.10 0.14 0.15 -0.04 1.64 1.98 2x5hA1 LEU 80 HB3 0.09 -0.05 -0.02 -0.04 1.64 1.62 2x5hA1 LEU 80 HG 0.21 0.17 0.04 -0.04 1.64 2.01 2x5hA1 LEU 80 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 2x5hA1 LEU 80 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 2x5hA1 GLU 81 H 0.04 0.55 -0.16 -0.55 8.60 8.48 2x5hA1 GLU 81 HA -0.00 0.00 0.54 -0.75 4.29 4.08 2x5hA1 GLU 81 HB2 -0.00 0.10 0.19 -0.04 2.09 2.34 2x5hA1 GLU 81 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.90 2x5hA1 GLU 81 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2x5hA1 GLU 81 HG3 0.02 0.11 0.08 -0.04 2.34 2.51 2x5hA1 LYS 82 H -0.09 0.58 -0.06 -0.55 8.42 8.29 2x5hA1 LYS 82 HA -0.22 0.01 0.37 -0.75 4.32 3.73 2x5hA1 LYS 82 HB2 -0.20 -0.01 0.15 -0.04 1.87 1.77 2x5hA1 LYS 82 HB3 -0.33 0.09 0.22 -0.04 1.79 1.73 2x5hA1 LYS 82 HG2 -1.64 -0.01 -0.15 -0.04 1.46 -0.37 2x5hA1 LYS 82 HG3 -0.50 -0.04 0.08 -0.04 1.46 0.96 2x5hA1 LYS 82 HD2 -0.16 -0.01 0.02 -0.04 1.69 1.49 2x5hA1 LYS 82 HD3 -0.14 -0.00 0.01 -0.04 1.68 1.50 2x5hA1 LYS 82 HE2 -0.26 -0.01 -0.01 -0.04 2.99 2.67 2x5hA1 LYS 82 HE3 -0.23 -0.01 0.01 -0.04 2.99 2.71 2x5hA1 TYR 83 H -0.15 0.50 -0.26 -0.55 8.29 7.83 2x5hA1 TYR 83 HA -0.08 0.12 0.78 -0.75 4.56 4.63 2x5hA1 TYR 83 HB2 -0.44 0.13 0.05 -0.04 3.06 2.77 2x5hA1 TYR 83 HB3 -0.12 -0.11 0.17 -0.04 2.98 2.87 2x5hA1 TYR 83 HD2 -0.68 0.10 0.04 -0.04 7.15 6.57 2x5hA1 TYR 83 HE2 -0.18 -0.01 -0.01 -0.04 6.85 6.61 2x5hA1 SER 84 H -0.02 0.42 -0.36 -0.55 8.46 7.95 2x5hA1 SER 84 HA 0.05 0.06 0.35 -0.75 4.49 4.20 2x5hA1 SER 84 HB2 0.00 0.18 0.25 -0.04 3.95 4.34 2x5hA1 SER 84 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 2x5hA1 ASP 85 H 0.05 0.17 -0.15 -0.55 8.40 7.92 2x5hA1 ASP 85 HA 0.03 0.08 0.34 -0.75 4.63 4.33 2x5hA1 ASP 85 HB2 0.03 0.03 0.10 -0.04 2.71 2.82 2x5hA1 ASP 85 HB3 0.09 -0.01 0.08 -0.04 2.70 2.82 2x5hA1 PHE 86 H 0.26 0.13 -0.17 -0.55 8.34 8.01 2x5hA1 PHE 86 HA 0.23 0.07 0.38 -0.75 4.62 4.54 2x5hA1 PHE 86 HB2 0.12 -0.02 0.10 -0.04 3.15 3.30 2x5hA1 PHE 86 HB3 0.12 0.09 0.12 -0.04 3.06 3.36 2x5hA1 PHE 86 HD2 0.09 0.00 -0.10 -0.04 7.28 7.24 2x5hA1 PHE 86 HE2 -0.19 0.01 -0.04 -0.04 7.38 7.13 2x5hA1 PHE 86 HZ -0.31 0.01 -0.02 -0.04 7.32 6.96 2x5hA1 LEU 87 H 0.24 0.63 -0.05 -0.55 8.37 8.64 2x5hA1 LEU 87 HA 0.14 0.01 0.35 -0.75 4.35 4.10 2x5hA1 LEU 87 HB2 0.11 0.10 0.09 -0.04 1.64 1.90 2x5hA1 LEU 87 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.63 2x5hA1 LEU 87 HG 0.21 0.04 0.03 -0.04 1.64 1.88 2x5hA1 LEU 87 HD13 0.14 0.00 -0.12 -0.04 0.93 0.91 2x5hA1 LEU 87 HD23 0.20 -0.02 -0.03 -0.04 0.89 1.00 2x5hA1 ASN 88 H 0.04 0.72 -0.06 -0.55 8.53 8.67 2x5hA1 ASN 88 HA -0.02 -0.02 0.39 -0.75 4.76 4.36 2x5hA1 ASN 88 HB2 -0.01 0.13 0.15 -0.04 2.88 3.11 2x5hA1 ASN 88 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.70 2x5hA1 ASN 88 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 2x5hA1 ASN 88 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.64 2x5hA1 GLU 89 H -0.13 0.30 -0.44 -0.55 8.60 7.78 2x5hA1 GLU 89 HA -0.26 0.07 0.58 -0.75 4.29 3.92 2x5hA1 GLU 89 HB2 -0.26 -0.00 0.09 -0.04 2.09 1.88 2x5hA1 GLU 89 HB3 -0.54 0.06 0.15 -0.04 1.99 1.62 2x5hA1 GLU 89 HG2 -1.85 -0.01 -0.14 -0.04 2.34 0.30 2x5hA1 GLU 89 HG3 -0.57 -0.01 0.08 -0.04 2.34 1.80 2x5hA1 TYR 90 H -0.19 0.41 0.03 -0.55 8.29 7.99 2x5hA1 TYR 90 HA -0.16 0.19 0.86 -0.75 4.56 4.69 2x5hA1 TYR 90 HB2 -0.68 0.05 0.06 -0.04 3.06 2.45 2x5hA1 TYR 90 HB3 -0.26 -0.04 0.10 -0.04 2.98 2.74 2x5hA1 TYR 90 HD2 -0.76 0.08 0.06 -0.04 7.15 6.49 2x5hA1 TYR 90 HE2 -0.13 -0.04 -0.02 -0.04 6.85 6.63 2x5hA1 VAL 91 H -0.02 0.63 0.02 -0.55 8.24 8.31 2x5hA1 VAL 91 HA 0.04 0.03 0.41 -0.75 4.13 3.86 2x5hA1 VAL 91 HB 0.03 0.27 0.11 -0.04 2.12 2.49 2x5hA1 VAL 91 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.90 2x5hA1 VAL 91 HG23 0.04 -0.03 0.01 -0.04 0.95 0.93