============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 2 0.840 -89.242 -8.278 39.765 -99.200 -91.000 PHE 7 1.000 -98.860 -6.460 52.369 -99.200 -91.000 HIS 41 0.900 -104.721 -33.541 44.015 -99.200 -91.000 PHE 109 1.000 -88.977 -41.922 45.834 -99.200 -91.000 TYR 134 0.840 -80.039 -31.238 46.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1hG1 ARG 75 HA 0.02 -0.00 0.11 -0.75 4.34 3.71 1s1hG1 ARG 75 HB2 0.06 -0.05 0.13 -0.04 1.90 2.00 1s1hG1 ARG 75 HB3 0.07 -0.01 0.12 -0.04 1.80 1.94 1s1hG1 ARG 75 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1s1hG1 ARG 75 HG3 0.02 -0.02 0.03 -0.04 1.67 1.65 1s1hG1 ARG 75 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 1s1hG1 ARG 75 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1s1hG1 TYR 76 H 0.15 0.07 0.08 -0.55 8.29 8.04 1s1hG1 TYR 76 HA -0.01 0.05 0.38 -0.75 4.56 4.24 1s1hG1 TYR 76 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.10 1s1hG1 TYR 76 HB3 -0.01 -0.01 0.06 -0.04 2.98 2.98 1s1hG1 TYR 76 HD2 -0.01 0.00 -0.15 -0.04 7.15 6.96 1s1hG1 TYR 76 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1s1hG1 ALA 77 H 0.13 0.26 -0.01 -0.55 8.40 8.22 1s1hG1 ALA 77 HA 0.01 0.13 0.29 -0.75 4.34 4.01 1s1hG1 ALA 77 HB3 0.10 0.02 -0.02 -0.04 1.41 1.47 1s1hG1 ASN 78 H 0.03 0.11 0.08 -0.55 8.53 8.20 1s1hG1 ASN 78 HA 0.01 0.09 0.49 -0.75 4.76 4.59 1s1hG1 ASN 78 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 1s1hG1 ASN 78 HB3 0.02 0.02 0.08 -0.04 2.79 2.86 1s1hG1 ASN 78 HD21 0.06 -0.04 -0.15 -0.04 7.03 6.85 1s1hG1 ASN 78 HD22 0.06 0.13 -0.26 -0.04 7.74 7.63 1s1hG1 LYS 79 H -0.04 0.09 0.13 -0.55 8.42 8.04 1s1hG1 LYS 79 HA -0.08 0.06 0.36 -0.75 4.32 3.90 1s1hG1 LYS 79 HB2 -0.24 -0.04 0.11 -0.04 1.87 1.66 1s1hG1 LYS 79 HB3 -0.26 0.05 -0.05 -0.04 1.79 1.48 1s1hG1 LYS 79 HG2 -0.09 0.02 0.02 -0.04 1.46 1.38 1s1hG1 LYS 79 HG3 -0.06 0.01 0.10 -0.04 1.46 1.46 1s1hG1 LYS 79 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 1s1hG1 LYS 79 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.59 1s1hG1 LYS 79 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.77 1s1hG1 LYS 79 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.85 1s1hG1 ARG 80 H -0.08 0.13 0.17 -0.55 8.46 8.13 1s1hG1 ARG 80 HA 0.01 0.14 0.77 -0.75 4.34 4.50 1s1hG1 ARG 80 HB2 0.05 0.03 0.04 -0.04 1.90 1.98 1s1hG1 ARG 80 HB3 0.02 0.03 0.03 -0.04 1.80 1.85 1s1hG1 ARG 80 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.62 1s1hG1 ARG 80 HG3 -0.01 -0.00 -0.27 -0.04 1.67 1.34 1s1hG1 ARG 80 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 1s1hG1 ARG 80 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1s1hG1 PHE 81 H 0.34 0.12 0.13 -0.55 8.34 8.37 1s1hG1 PHE 81 HA 0.00 0.07 0.50 -0.75 4.62 4.44 1s1hG1 PHE 81 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1s1hG1 PHE 81 HB3 0.00 0.03 -0.01 -0.04 3.06 3.03 1s1hG1 PHE 81 HD2 0.00 -0.02 0.04 -0.04 7.28 7.26 1s1hG1 PHE 81 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1s1hG1 PHE 81 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.26 1s1hG1 ARG 82 H 0.09 0.12 0.14 -0.55 8.46 8.26 1s1hG1 ARG 82 HA 0.05 0.20 0.84 -0.75 4.34 4.67 1s1hG1 ARG 82 HB2 0.02 -0.08 0.02 -0.04 1.90 1.81 1s1hG1 ARG 82 HB3 0.02 0.07 -0.04 -0.04 1.80 1.80 1s1hG1 ARG 82 HG2 -0.00 0.02 -0.11 -0.04 1.67 1.54 1s1hG1 ARG 82 HG3 -0.02 0.10 -0.25 -0.04 1.67 1.46 1s1hG1 ARG 82 HD2 -0.01 -0.05 -0.10 -0.04 3.22 3.02 1s1hG1 ARG 82 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.12 1s1hG1 LYS 83 H 0.03 0.14 0.11 -0.55 8.42 8.14 1s1hG1 LYS 83 HA 0.04 0.04 0.44 -0.75 4.32 4.08 1s1hG1 LYS 83 HB2 0.02 0.06 0.01 -0.04 1.87 1.92 1s1hG1 LYS 83 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 1s1hG1 LYS 83 HG2 0.01 0.06 -0.13 -0.04 1.46 1.36 1s1hG1 LYS 83 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 1s1hG1 LYS 83 HD2 0.02 0.05 0.07 -0.04 1.69 1.79 1s1hG1 LYS 83 HD3 0.02 -0.17 0.18 -0.04 1.68 1.67 1s1hG1 LYS 83 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1s1hG1 LYS 83 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1s1hG1 ALA 84 H 0.02 0.09 0.09 -0.55 8.40 8.06 1s1hG1 ALA 84 HA 0.02 -0.02 -0.01 -0.75 4.34 3.58 1s1hG1 ALA 84 HB3 0.01 -0.04 -0.26 -0.04 1.41 1.08 1s1hG1 GLN 85 H 0.01 0.10 -0.03 -0.55 8.47 8.00 1s1hG1 GLN 85 HA 0.00 0.07 0.37 -0.75 4.36 4.05 1s1hG1 GLN 85 HB2 -0.00 0.34 0.40 -0.04 2.15 2.84 1s1hG1 GLN 85 HB3 -0.01 -0.09 0.07 -0.04 2.02 1.95 1s1hG1 GLN 85 HG2 0.00 0.11 0.20 -0.04 2.40 2.66 1s1hG1 GLN 85 HG3 -0.00 -0.08 0.04 -0.04 2.39 2.30 1s1hG1 GLN 85 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1s1hG1 GLN 85 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1s1hG1 CYS 86 H -0.00 0.09 0.12 -0.55 8.50 8.16 1s1hG1 CYS 86 HA -0.00 0.10 0.28 -0.75 4.58 4.21 1s1hG1 CYS 86 HB2 -0.01 -0.02 0.07 -0.04 2.97 2.97 1s1hG1 CYS 86 HB3 -0.01 0.02 -0.03 -0.04 2.97 2.91 1s1hG1 PRO 87 HA -0.01 0.18 0.68 -0.51 4.44 4.77 1s1hG1 PRO 87 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.22 1s1hG1 PRO 87 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 1s1hG1 PRO 87 HG2 -0.03 0.02 0.03 -0.04 2.03 2.02 1s1hG1 PRO 87 HG3 -0.02 0.07 -0.01 -0.04 2.03 2.02 1s1hG1 PRO 87 HD2 -0.01 0.02 0.11 -0.04 3.68 3.75 1s1hG1 PRO 87 HD3 -0.01 0.10 0.03 -0.04 3.65 3.73 1s1hG1 ILE 88 H -0.01 0.16 -0.06 -0.55 8.25 7.79 1s1hG1 ILE 88 HA -0.00 0.21 0.77 -0.75 4.18 4.40 1s1hG1 ILE 88 HB -0.01 0.05 -0.01 -0.04 1.89 1.89 1s1hG1 ILE 88 HG12 -0.00 -0.04 -0.04 -0.04 1.49 1.36 1s1hG1 ILE 88 HG13 -0.00 -0.04 -0.24 -0.04 1.21 0.89 1s1hG1 ILE 88 HG23 -0.01 -0.05 0.07 -0.04 0.93 0.90 1s1hG1 ILE 88 HD13 -0.00 0.03 0.04 -0.04 0.88 0.90 1s1hG1 ILE 89 H -0.00 0.18 -0.03 -0.55 8.25 7.86 1s1hG1 ILE 89 HA 0.00 0.49 0.23 -0.75 4.18 4.15 1s1hG1 ILE 89 HB 0.00 0.12 0.01 -0.04 1.89 1.98 1s1hG1 ILE 89 HG12 0.00 0.01 0.01 -0.04 1.49 1.47 1s1hG1 ILE 89 HG13 0.01 -0.14 -0.00 -0.04 1.21 1.03 1s1hG1 ILE 89 HG23 0.00 -0.02 0.11 -0.04 0.93 0.98 1s1hG1 ILE 89 HD13 0.00 0.02 -0.29 -0.04 0.88 0.57 1s1hG1 GLU 90 H 0.00 0.69 0.24 -0.55 8.60 8.99 1s1hG1 GLU 90 HA 0.01 0.26 0.95 -0.75 4.29 4.76 1s1hG1 GLU 90 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1s1hG1 GLU 90 HB3 0.00 -0.11 0.01 -0.04 1.99 1.86 1s1hG1 GLU 90 HG2 0.00 -0.04 -0.30 -0.04 2.34 1.96 1s1hG1 GLU 90 HG3 0.00 0.04 -0.06 -0.04 2.34 2.28 1s1hG1 ARG 91 H 0.02 0.29 0.19 -0.55 8.46 8.40 1s1hG1 ARG 91 HA 0.02 0.16 0.31 -0.75 4.34 4.07 1s1hG1 ARG 91 HB2 0.03 0.05 0.01 -0.04 1.90 1.95 1s1hG1 ARG 91 HB3 0.04 0.10 0.09 -0.04 1.80 1.99 1s1hG1 ARG 91 HG2 0.02 -0.15 0.19 -0.04 1.67 1.68 1s1hG1 ARG 91 HG3 0.01 0.04 -0.05 -0.04 1.67 1.63 1s1hG1 ARG 91 HD2 0.05 0.04 0.06 -0.04 3.22 3.33 1s1hG1 ARG 91 HD3 0.03 0.03 0.03 -0.04 3.22 3.28 1s1hG1 LEU 92 H 0.01 0.12 -0.06 -0.55 8.37 7.88 1s1hG1 LEU 92 HA -0.00 0.11 0.20 -0.75 4.35 3.91 1s1hG1 LEU 92 HB2 0.00 -0.03 0.01 -0.04 1.64 1.57 1s1hG1 LEU 92 HB3 -0.00 0.08 -0.04 -0.04 1.64 1.63 1s1hG1 LEU 92 HG -0.00 0.04 0.02 -0.04 1.64 1.66 1s1hG1 LEU 92 HD13 0.01 -0.03 0.06 -0.04 0.93 0.93 1s1hG1 LEU 92 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.87 1s1hG1 THR 93 H 0.00 0.08 -0.52 -0.55 8.28 7.30 1s1hG1 THR 93 HA -0.00 0.09 0.38 -0.75 4.39 4.10 1s1hG1 THR 93 HB -0.00 0.18 0.16 -0.04 4.32 4.62 1s1hG1 THR 93 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.10 1s1hG1 ASN 94 H 0.00 0.32 -0.14 -0.55 8.53 8.17 1s1hG1 ASN 94 HA -0.00 -0.01 0.25 -0.75 4.76 4.24 1s1hG1 ASN 94 HB2 0.01 0.05 0.07 -0.04 2.88 2.96 1s1hG1 ASN 94 HB3 0.00 0.07 0.05 -0.04 2.79 2.87 1s1hG1 ASN 94 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 1s1hG1 ASN 94 HD22 -0.00 0.02 -0.52 -0.04 7.74 7.20 1s1hG1 SER 95 H -0.00 0.39 -0.29 -0.55 8.46 8.01 1s1hG1 SER 95 HA -0.01 0.03 0.26 -0.75 4.49 4.01 1s1hG1 SER 95 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.91 1s1hG1 SER 95 HB3 -0.01 0.18 0.12 -0.04 3.93 4.18 1s1hG1 LEU 96 H -0.01 0.42 -0.21 -0.55 8.37 8.03 1s1hG1 LEU 96 HA -0.01 0.02 0.30 -0.75 4.35 3.91 1s1hG1 LEU 96 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.70 1s1hG1 LEU 96 HB3 -0.00 0.18 0.19 -0.04 1.64 1.97 1s1hG1 LEU 96 HG -0.00 -0.02 -0.24 -0.04 1.64 1.33 1s1hG1 LEU 96 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1s1hG1 LEU 96 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.80 1s1hG1 MET 97 H -0.00 0.51 -0.20 -0.55 8.47 8.23 1s1hG1 MET 97 HA -0.00 -0.00 0.32 -0.75 4.52 4.08 1s1hG1 MET 97 HB2 -0.00 -0.04 0.05 -0.04 2.15 2.12 1s1hG1 MET 97 HB3 -0.00 0.17 0.13 -0.04 2.03 2.29 1s1hG1 MET 97 HG2 0.00 -0.00 -0.30 -0.04 2.63 2.29 1s1hG1 MET 97 HG3 -0.00 -0.06 -0.09 -0.04 2.56 2.37 1s1hG1 MET 97 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.99 1s1hG1 MET 98 H -0.01 0.58 -0.17 -0.55 8.47 8.33 1s1hG1 MET 98 HA -0.01 -0.08 0.34 -0.75 4.52 4.01 1s1hG1 MET 98 HB2 -0.02 0.19 0.12 -0.04 2.15 2.40 1s1hG1 MET 98 HB3 -0.02 -0.04 -0.03 -0.04 2.03 1.90 1s1hG1 MET 98 HG2 -0.01 -0.09 -0.01 -0.04 2.63 2.48 1s1hG1 MET 98 HG3 -0.01 0.12 -0.06 -0.04 2.56 2.58 1s1hG1 MET 98 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 1s1hG1 ASN 99 H -0.01 0.40 -0.26 -0.55 8.53 8.11 1s1hG1 ASN 99 HA -0.02 0.00 0.33 -0.75 4.76 4.32 1s1hG1 ASN 99 HB2 -0.01 0.18 0.11 -0.04 2.88 3.12 1s1hG1 ASN 99 HB3 -0.01 -0.04 -0.10 -0.04 2.79 2.61 1s1hG1 ASN 99 HD21 -0.02 -0.12 -0.08 -0.04 7.03 6.77 1s1hG1 ASN 99 HD22 -0.02 0.16 0.08 -0.04 7.74 7.92 1s1hG1 GLY 100 H -0.00 0.30 -0.22 -0.55 8.43 7.95 1s1hG1 GLY 100 HA2 -0.00 0.02 0.51 -0.51 4.01 4.02 1s1hG1 GLY 100 HA3 0.00 -0.09 0.30 -0.51 4.01 3.71 1s1hG1 ARG 101 H -0.00 0.41 -0.14 -0.55 8.46 8.17 1s1hG1 ARG 101 HA 0.00 -0.07 0.13 -0.75 4.34 3.65 1s1hG1 ARG 101 HB2 -0.00 -0.21 -0.21 -0.04 1.90 1.43 1s1hG1 ARG 101 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 1s1hG1 ARG 101 HG2 -0.01 0.18 0.20 -0.04 1.67 2.00 1s1hG1 ARG 101 HG3 -0.01 0.01 -0.20 -0.04 1.67 1.43 1s1hG1 ARG 101 HD2 -0.00 -0.18 -0.19 -0.04 3.22 2.80 1s1hG1 ARG 101 HD3 -0.00 -0.03 -0.09 -0.04 3.22 3.06 1s1hG1 ASN 102 H -0.00 0.21 0.22 -0.55 8.53 8.41 1s1hG1 ASN 102 HA -0.01 0.19 0.59 -0.75 4.76 4.77 1s1hG1 ASN 102 HB2 -0.00 -0.04 0.11 -0.04 2.88 2.90 1s1hG1 ASN 102 HB3 -0.00 0.23 -0.03 -0.04 2.79 2.95 1s1hG1 ASN 102 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.91 1s1hG1 ASN 102 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.64 1s1hG1 ASN 103 H -0.00 0.25 0.14 -0.55 8.53 8.37 1s1hG1 ASN 103 HA 0.00 0.08 0.34 -0.75 4.76 4.43 1s1hG1 ASN 103 HB2 0.00 0.24 0.18 -0.04 2.88 3.25 1s1hG1 ASN 103 HB3 0.00 -0.00 0.25 -0.04 2.79 3.00 1s1hG1 ASN 103 HD21 0.00 0.03 0.02 -0.04 7.03 7.05 1s1hG1 ASN 103 HD22 0.00 -0.00 0.07 -0.04 7.74 7.77 1s1hG1 GLY 104 H -0.00 0.08 -0.45 -0.55 8.43 7.52 1s1hG1 GLY 104 HA2 0.00 0.04 0.18 -0.51 4.01 3.72 1s1hG1 GLY 104 HA3 0.00 0.11 0.27 -0.51 4.01 3.88 1s1hG1 LYS 105 H 0.00 0.38 -0.57 -0.55 8.42 7.68 1s1hG1 LYS 105 HA 0.00 0.15 0.62 -0.75 4.32 4.35 1s1hG1 LYS 105 HB2 0.00 0.02 0.25 -0.04 1.87 2.10 1s1hG1 LYS 105 HB3 0.01 -0.19 0.16 -0.04 1.79 1.73 1s1hG1 LYS 105 HG2 0.00 -0.00 0.04 -0.04 1.46 1.46 1s1hG1 LYS 105 HG3 0.00 0.15 0.01 -0.04 1.46 1.58 1s1hG1 LYS 105 HD2 0.00 0.07 0.09 -0.04 1.69 1.81 1s1hG1 LYS 105 HD3 0.00 -0.09 0.06 -0.04 1.68 1.61 1s1hG1 LYS 105 HE2 0.00 -0.02 0.03 -0.04 2.99 2.97 1s1hG1 LYS 105 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 1s1hG1 LYS 106 H 0.00 0.59 -0.01 -0.55 8.42 8.45 1s1hG1 LYS 106 HA 0.00 0.09 0.14 -0.75 4.32 3.79 1s1hG1 LYS 106 HB2 0.00 -0.01 -0.00 -0.04 1.87 1.82 1s1hG1 LYS 106 HB3 0.00 0.02 0.00 -0.04 1.79 1.77 1s1hG1 LYS 106 HG2 0.00 0.24 0.13 -0.04 1.46 1.79 1s1hG1 LYS 106 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1s1hG1 LYS 106 HD2 0.00 -0.09 -0.17 -0.04 1.69 1.39 1s1hG1 LYS 106 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1s1hG1 LYS 106 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1s1hG1 LYS 106 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1s1hG1 LEU 107 H 0.01 0.14 -0.15 -0.55 8.37 7.82 1s1hG1 LEU 107 HA 0.01 0.10 0.39 -0.75 4.35 4.10 1s1hG1 LEU 107 HB2 0.02 0.04 0.01 -0.04 1.64 1.66 1s1hG1 LEU 107 HB3 0.01 0.06 0.09 -0.04 1.64 1.75 1s1hG1 LEU 107 HG 0.01 -0.01 -0.01 -0.04 1.64 1.60 1s1hG1 LEU 107 HD13 0.01 0.03 0.01 -0.04 0.93 0.94 1s1hG1 LEU 107 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1s1hG1 LYS 108 H 0.01 0.17 -0.16 -0.55 8.42 7.88 1s1hG1 LYS 108 HA 0.03 0.04 0.27 -0.75 4.32 3.90 1s1hG1 LYS 108 HB2 0.01 0.13 0.09 -0.04 1.87 2.05 1s1hG1 LYS 108 HB3 0.02 -0.01 0.02 -0.04 1.79 1.77 1s1hG1 LYS 108 HG2 0.01 0.07 0.04 -0.04 1.46 1.53 1s1hG1 LYS 108 HG3 0.01 -0.01 0.03 -0.04 1.46 1.46 1s1hG1 LYS 108 HD2 0.01 -0.19 0.06 -0.04 1.69 1.53 1s1hG1 LYS 108 HD3 0.01 0.05 0.08 -0.04 1.68 1.78 1s1hG1 LYS 108 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 1s1hG1 LYS 108 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1s1hG1 ALA 109 H 0.01 0.38 -0.36 -0.55 8.40 7.89 1s1hG1 ALA 109 HA 0.01 0.02 0.24 -0.75 4.34 3.87 1s1hG1 ALA 109 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1s1hG1 VAL 110 H 0.01 0.54 -0.09 -0.55 8.24 8.15 1s1hG1 VAL 110 HA 0.00 0.01 0.35 -0.75 4.13 3.74 1s1hG1 VAL 110 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 1s1hG1 VAL 110 HG13 0.00 0.09 0.05 -0.04 0.97 1.07 1s1hG1 VAL 110 HG23 0.00 0.06 0.11 -0.04 0.95 1.08 1s1hG1 ARG 111 H 0.03 0.58 -0.16 -0.55 8.46 8.37 1s1hG1 ARG 111 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 1s1hG1 ARG 111 HB2 0.10 0.14 0.19 -0.04 1.90 2.29 1s1hG1 ARG 111 HB3 0.31 -0.08 0.01 -0.04 1.80 2.00 1s1hG1 ARG 111 HG2 0.09 -0.03 0.04 -0.04 1.67 1.72 1s1hG1 ARG 111 HG3 0.05 0.14 0.05 -0.04 1.67 1.87 1s1hG1 ARG 111 HD2 0.06 -0.03 -0.06 -0.04 3.22 3.15 1s1hG1 ARG 111 HD3 0.12 -0.03 -0.00 -0.04 3.22 3.27 1s1hG1 ILE 112 H 0.06 0.65 -0.09 -0.55 8.25 8.32 1s1hG1 ILE 112 HA 0.12 -0.09 0.26 -0.75 4.18 3.73 1s1hG1 ILE 112 HB 0.04 -0.00 0.11 -0.04 1.89 2.00 1s1hG1 ILE 112 HG12 0.03 0.06 -0.22 -0.04 1.49 1.31 1s1hG1 ILE 112 HG13 0.04 -0.22 0.06 -0.04 1.21 1.05 1s1hG1 ILE 112 HG23 0.02 0.10 0.09 -0.04 0.93 1.09 1s1hG1 ILE 112 HD13 0.02 0.02 -0.23 -0.04 0.88 0.64 1s1hG1 ILE 113 H 0.02 0.50 -0.19 -0.55 8.25 8.03 1s1hG1 ILE 113 HA 0.01 0.02 0.35 -0.75 4.18 3.81 1s1hG1 ILE 113 HB -0.00 0.13 0.14 -0.04 1.89 2.11 1s1hG1 ILE 113 HG12 0.00 -0.03 -0.06 -0.04 1.49 1.36 1s1hG1 ILE 113 HG13 0.01 -0.03 -0.02 -0.04 1.21 1.12 1s1hG1 ILE 113 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.66 1s1hG1 ILE 113 HD13 0.01 0.02 0.05 -0.04 0.88 0.92 1s1hG1 LYS 114 H -0.04 0.60 -0.07 -0.55 8.42 8.36 1s1hG1 LYS 114 HA -0.06 -0.00 0.50 -0.75 4.32 4.00 1s1hG1 LYS 114 HB2 -0.10 0.07 0.12 -0.04 1.87 1.91 1s1hG1 LYS 114 HB3 -0.30 0.05 0.14 -0.04 1.79 1.63 1s1hG1 LYS 114 HG2 -0.09 -0.04 0.05 -0.04 1.46 1.34 1s1hG1 LYS 114 HG3 -0.14 0.00 -0.01 -0.04 1.46 1.28 1s1hG1 LYS 114 HD2 -0.30 0.02 -0.23 -0.04 1.69 1.14 1s1hG1 LYS 114 HD3 -0.12 -0.10 -0.05 -0.04 1.68 1.37 1s1hG1 LYS 114 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.84 1s1hG1 LYS 114 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 1s1hG1 HIS 115 H -0.05 0.83 0.03 -0.55 8.41 8.69 1s1hG1 HIS 115 HA -0.00 0.01 0.32 -0.75 4.63 4.21 1s1hG1 HIS 115 HB2 -0.00 0.06 0.12 -0.04 3.26 3.40 1s1hG1 HIS 115 HB3 -0.00 -0.06 0.02 -0.04 3.20 3.12 1s1hG1 HIS 115 HD2 -0.00 0.00 0.02 -0.04 6.97 6.95 1s1hG1 HIS 115 HE1 0.00 -0.02 0.01 -0.04 7.75 7.69 1s1hG1 THR 116 H 0.06 0.54 -0.26 -0.55 8.28 8.07 1s1hG1 THR 116 HA 0.04 0.02 0.34 -0.75 4.39 4.03 1s1hG1 THR 116 HB 0.01 -0.10 0.02 -0.04 4.32 4.21 1s1hG1 THR 116 HG23 0.03 0.34 0.17 -0.04 1.22 1.71 1s1hG1 LEU 117 H -0.01 0.49 -0.21 -0.55 8.37 8.10 1s1hG1 LEU 117 HA -0.01 -0.02 0.31 -0.75 4.35 3.89 1s1hG1 LEU 117 HB2 -0.03 0.18 0.23 -0.04 1.64 1.98 1s1hG1 LEU 117 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 1s1hG1 LEU 117 HG -0.01 -0.10 0.01 -0.04 1.64 1.50 1s1hG1 LEU 117 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1s1hG1 LEU 117 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 1s1hG1 ASP 118 H -0.00 0.46 -0.24 -0.55 8.40 8.07 1s1hG1 ASP 118 HA -0.00 0.03 0.52 -0.75 4.63 4.43 1s1hG1 ASP 118 HB2 0.05 0.17 0.14 -0.04 2.71 3.02 1s1hG1 ASP 118 HB3 0.02 -0.05 0.04 -0.04 2.70 2.67 1s1hG1 ILE 119 H 0.02 0.46 -0.17 -0.55 8.25 8.01 1s1hG1 ILE 119 HA 0.01 -0.02 0.52 -0.75 4.18 3.93 1s1hG1 ILE 119 HB 0.01 0.20 0.24 -0.04 1.89 2.29 1s1hG1 ILE 119 HG12 0.02 -0.07 0.01 -0.04 1.49 1.41 1s1hG1 ILE 119 HG13 0.04 0.30 0.08 -0.04 1.21 1.59 1s1hG1 ILE 119 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.76 1s1hG1 ILE 119 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.67 1s1hG1 ILE 120 H -0.00 0.48 -0.10 -0.55 8.25 8.07 1s1hG1 ILE 120 HA -0.01 -0.00 0.48 -0.75 4.18 3.89 1s1hG1 ILE 120 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1s1hG1 ILE 120 HG12 -0.01 0.02 0.02 -0.04 1.49 1.48 1s1hG1 ILE 120 HG13 -0.01 0.19 0.02 -0.04 1.21 1.38 1s1hG1 ILE 120 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1s1hG1 ILE 120 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 1s1hG1 ASN 121 H -0.00 0.22 -0.32 -0.55 8.53 7.88 1s1hG1 ASN 121 HA -0.00 0.28 0.58 -0.75 4.76 4.86 1s1hG1 ASN 121 HB2 -0.00 0.09 0.21 -0.04 2.88 3.13 1s1hG1 ASN 121 HB3 -0.00 -0.05 -0.02 -0.04 2.79 2.67 1s1hG1 ASN 121 HD21 -0.01 -0.16 -0.03 -0.04 7.03 6.79 1s1hG1 ASN 121 HD22 -0.01 -0.08 0.10 -0.04 7.74 7.71 1s1hG1 VAL 122 H -0.00 0.32 -0.07 -0.55 8.24 7.95 1s1hG1 VAL 122 HA -0.00 0.06 0.37 -0.75 4.13 3.81 1s1hG1 VAL 122 HB -0.00 -0.04 0.01 -0.04 2.12 2.05 1s1hG1 VAL 122 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1s1hG1 VAL 122 HG23 -0.00 -0.01 0.18 -0.04 0.95 1.08 1s1hG1 LEU 123 H -0.01 0.39 -0.01 -0.55 8.37 8.20 1s1hG1 LEU 123 HA -0.01 -0.03 0.16 -0.75 4.35 3.72 1s1hG1 LEU 123 HB2 -0.02 0.08 0.07 -0.04 1.64 1.74 1s1hG1 LEU 123 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 1s1hG1 LEU 123 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 1s1hG1 LEU 123 HD13 -0.01 0.03 0.13 -0.04 0.93 1.04 1s1hG1 LEU 123 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.76 1s1hG1 THR 124 H -0.01 0.37 -0.52 -0.55 8.28 7.57 1s1hG1 THR 124 HA -0.01 0.12 1.10 -0.75 4.39 4.85 1s1hG1 THR 124 HB -0.01 0.26 0.10 -0.04 4.32 4.63 1s1hG1 THR 124 HG23 -0.01 -0.17 -0.02 -0.04 1.22 0.98 1s1hG1 ASP 125 H -0.01 0.06 0.15 -0.55 8.40 8.06 1s1hG1 ASP 125 HA -0.00 0.16 0.27 -0.75 4.63 4.30 1s1hG1 ASP 125 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 1s1hG1 ASP 125 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.61 1s1hG1 GLN 126 H -0.01 -0.04 -0.35 -0.55 8.47 7.52 1s1hG1 GLN 126 HA -0.00 0.02 0.31 -0.75 4.36 3.93 1s1hG1 GLN 126 HB2 -0.01 0.02 -0.09 -0.04 2.15 2.04 1s1hG1 GLN 126 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.94 1s1hG1 GLN 126 HG2 -0.00 0.00 -0.02 -0.04 2.40 2.34 1s1hG1 GLN 126 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.32 1s1hG1 GLN 126 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 1s1hG1 GLN 126 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 1s1hG1 ASN 127 H -0.00 0.05 0.16 -0.55 8.53 8.19 1s1hG1 ASN 127 HA -0.01 0.26 0.58 -0.75 4.76 4.84 1s1hG1 ASN 127 HB2 -0.00 -0.09 0.14 -0.04 2.88 2.89 1s1hG1 ASN 127 HB3 -0.01 -0.09 0.06 -0.04 2.79 2.71 1s1hG1 ASN 127 HD21 -0.00 0.06 0.04 -0.04 7.03 7.08 1s1hG1 ASN 127 HD22 -0.00 -0.06 0.05 -0.04 7.74 7.68 1s1hG1 PRO 128 HA -0.01 0.13 0.26 -0.51 4.44 4.31 1s1hG1 PRO 128 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.23 1s1hG1 PRO 128 HB3 -0.01 0.24 0.20 -0.04 2.02 2.41 1s1hG1 PRO 128 HG2 -0.01 -0.08 0.09 -0.04 2.03 1.99 1s1hG1 PRO 128 HG3 -0.01 0.13 0.07 -0.04 2.03 2.18 1s1hG1 PRO 128 HD2 -0.01 0.02 0.17 -0.04 3.68 3.83 1s1hG1 PRO 128 HD3 -0.01 0.33 0.26 -0.04 3.65 4.19 1s1hG1 ILE 129 H -0.01 0.17 -0.20 -0.55 8.25 7.67 1s1hG1 ILE 129 HA -0.01 0.04 0.21 -0.75 4.18 3.67 1s1hG1 ILE 129 HB -0.00 -0.00 -0.01 -0.04 1.89 1.84 1s1hG1 ILE 129 HG12 -0.00 -0.03 -0.02 -0.04 1.49 1.40 1s1hG1 ILE 129 HG13 -0.00 0.09 -0.17 -0.04 1.21 1.09 1s1hG1 ILE 129 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 1s1hG1 ILE 129 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.81 1s1hG1 GLN 130 H -0.00 0.21 -0.28 -0.55 8.47 7.85 1s1hG1 GLN 130 HA -0.00 0.03 0.43 -0.75 4.36 4.07 1s1hG1 GLN 130 HB2 -0.00 0.15 0.07 -0.04 2.15 2.32 1s1hG1 GLN 130 HB3 -0.00 0.03 -0.00 -0.04 2.02 2.00 1s1hG1 GLN 130 HG2 -0.00 -0.10 0.03 -0.04 2.40 2.28 1s1hG1 GLN 130 HG3 -0.00 0.02 0.04 -0.04 2.39 2.41 1s1hG1 GLN 130 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1s1hG1 GLN 130 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1s1hG1 VAL 131 H -0.00 0.35 -0.23 -0.55 8.24 7.80 1s1hG1 VAL 131 HA -0.00 0.04 0.27 -0.75 4.13 3.68 1s1hG1 VAL 131 HB -0.01 0.06 0.06 -0.04 2.12 2.20 1s1hG1 VAL 131 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 1s1hG1 VAL 131 HG23 -0.01 0.06 -0.16 -0.04 0.95 0.81 1s1hG1 VAL 132 H -0.00 0.56 -0.13 -0.55 8.24 8.12 1s1hG1 VAL 132 HA -0.00 0.06 0.31 -0.75 4.13 3.75 1s1hG1 VAL 132 HB -0.00 -0.04 -0.00 -0.04 2.12 2.03 1s1hG1 VAL 132 HG13 -0.00 0.04 -0.01 -0.04 0.97 0.96 1s1hG1 VAL 132 HG23 -0.00 0.02 0.09 -0.04 0.95 1.02 1s1hG1 VAL 133 H -0.00 0.47 -0.11 -0.55 8.24 8.05 1s1hG1 VAL 133 HA -0.00 -0.05 0.19 -0.75 4.13 3.51 1s1hG1 VAL 133 HB -0.00 0.11 0.12 -0.04 2.12 2.31 1s1hG1 VAL 133 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1s1hG1 VAL 133 HG23 -0.00 0.05 0.07 -0.04 0.95 1.03 1s1hG1 ASP 134 H -0.00 0.53 -0.28 -0.55 8.40 8.09 1s1hG1 ASP 134 HA -0.00 -0.03 0.30 -0.75 4.63 4.14 1s1hG1 ASP 134 HB2 -0.00 0.00 0.13 -0.04 2.71 2.79 1s1hG1 ASP 134 HB3 -0.00 0.06 0.08 -0.04 2.70 2.80 1s1hG1 ALA 135 H -0.00 0.44 -0.30 -0.55 8.40 7.99 1s1hG1 ALA 135 HA -0.00 0.06 0.06 -0.75 4.34 3.70 1s1hG1 ALA 135 HB3 -0.00 0.02 0.14 -0.04 1.41 1.53 1s1hG1 ILE 136 H -0.00 0.45 -0.09 -0.55 8.25 8.05 1s1hG1 ILE 136 HA 0.00 -0.02 0.10 -0.75 4.18 3.51 1s1hG1 ILE 136 HB -0.00 -0.05 0.03 -0.04 1.89 1.83 1s1hG1 ILE 136 HG12 -0.00 0.03 -0.12 -0.04 1.49 1.36 1s1hG1 ILE 136 HG13 -0.00 -0.04 -0.03 -0.04 1.21 1.10 1s1hG1 ILE 136 HG23 -0.00 0.13 0.00 -0.04 0.93 1.02 1s1hG1 ILE 136 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.80 1s1hG1 THR 137 H -0.00 0.44 -0.37 -0.55 8.28 7.80 1s1hG1 THR 137 HA -0.00 -0.06 0.24 -0.75 4.39 3.82 1s1hG1 THR 137 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 1s1hG1 THR 137 HG23 -0.00 0.07 0.04 -0.04 1.22 1.28 1s1hG1 ASN 138 H -0.00 0.50 -0.15 -0.55 8.53 8.33 1s1hG1 ASN 138 HA -0.01 -0.02 0.36 -0.75 4.76 4.34 1s1hG1 ASN 138 HB2 -0.00 0.17 0.12 -0.04 2.88 3.13 1s1hG1 ASN 138 HB3 -0.01 -0.11 0.01 -0.04 2.79 2.65 1s1hG1 ASN 138 HD21 -0.00 -0.06 -0.21 -0.04 7.03 6.72 1s1hG1 ASN 138 HD22 -0.00 0.21 -0.16 -0.04 7.74 7.75 1s1hG1 THR 139 H -0.00 0.37 -0.31 -0.55 8.28 7.79 1s1hG1 THR 139 HA -0.01 0.01 0.43 -0.75 4.39 4.07 1s1hG1 THR 139 HB 0.00 -0.09 0.00 -0.04 4.32 4.20 1s1hG1 THR 139 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 1s1hG1 GLY 140 H -0.00 0.39 -0.21 -0.55 8.43 8.07 1s1hG1 GLY 140 HA2 -0.00 0.03 0.53 -0.51 4.01 4.06 1s1hG1 GLY 140 HA3 -0.00 -0.07 0.24 -0.51 4.01 3.67 1s1hG1 PRO 141 HA -0.01 0.10 0.63 -0.51 4.44 4.66 1s1hG1 PRO 141 HB2 -0.00 0.02 -0.12 -0.04 2.28 2.13 1s1hG1 PRO 141 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 1s1hG1 PRO 141 HG2 -0.00 -0.08 0.05 -0.04 2.03 1.96 1s1hG1 PRO 141 HG3 -0.00 0.01 0.05 -0.04 2.03 2.04 1s1hG1 PRO 141 HD2 -0.00 0.00 0.30 -0.04 3.68 3.94 1s1hG1 PRO 141 HD3 -0.00 0.53 0.26 -0.04 3.65 4.39 1s1hG1 ARG 142 H -0.01 0.17 0.19 -0.55 8.46 8.26 1s1hG1 ARG 142 HA -0.00 0.10 0.66 -0.75 4.34 4.34 1s1hG1 ARG 142 HB2 -0.00 -0.06 0.04 -0.04 1.90 1.84 1s1hG1 ARG 142 HB3 -0.00 0.06 0.09 -0.04 1.80 1.91 1s1hG1 ARG 142 HG2 -0.01 0.02 0.15 -0.04 1.67 1.80 1s1hG1 ARG 142 HG3 -0.00 0.01 -0.07 -0.04 1.67 1.57 1s1hG1 ARG 142 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 1s1hG1 ARG 142 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.09 1s1hG1 GLU 143 H -0.00 0.19 0.07 -0.55 8.60 8.30 1s1hG1 GLU 143 HA -0.00 0.27 0.97 -0.75 4.29 4.77 1s1hG1 GLU 143 HB2 -0.00 -0.00 -0.03 -0.04 2.09 2.01 1s1hG1 GLU 143 HB3 -0.00 0.00 -0.05 -0.04 1.99 1.89 1s1hG1 GLU 143 HG2 -0.00 0.04 -0.21 -0.04 2.34 2.12 1s1hG1 GLU 143 HG3 -0.00 -0.08 -0.35 -0.04 2.34 1.87 1s1hG1 ASP 144 H -0.00 0.73 0.28 -0.55 8.40 8.86 1s1hG1 ASP 144 HA -0.00 0.17 0.78 -0.75 4.63 4.82 1s1hG1 ASP 144 HB2 -0.00 -0.01 -0.21 -0.04 2.71 2.45 1s1hG1 ASP 144 HB3 -0.00 0.01 -0.13 -0.04 2.70 2.54 1s1hG1 THR 145 H -0.00 0.18 0.13 -0.55 8.28 8.04 1s1hG1 THR 145 HA -0.00 0.23 0.99 -0.75 4.39 4.85 1s1hG1 THR 145 HB 0.00 0.05 -0.26 -0.04 4.32 4.07 1s1hG1 THR 145 HG23 -0.00 0.00 -0.29 -0.04 1.22 0.89 1s1hG1 THR 146 H 0.00 0.97 0.27 -0.55 8.28 8.97 1s1hG1 THR 146 HA 0.00 0.12 0.97 -0.75 4.39 4.73 1s1hG1 THR 146 HB 0.00 0.02 0.05 -0.04 4.32 4.35 1s1hG1 THR 146 HG23 0.00 0.07 0.01 -0.04 1.22 1.26 1s1hG1 ARG 147 H 0.00 0.08 0.13 -0.55 8.46 8.12 1s1hG1 ARG 147 HA 0.00 0.13 0.51 -0.75 4.34 4.22 1s1hG1 ARG 147 HB2 0.00 0.03 0.01 -0.04 1.90 1.90 1s1hG1 ARG 147 HB3 0.00 -0.01 0.04 -0.04 1.80 1.80 1s1hG1 ARG 147 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 1s1hG1 ARG 147 HG3 0.00 -0.00 -0.25 -0.04 1.67 1.38 1s1hG1 ARG 147 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1s1hG1 ARG 147 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1s1hG1 VAL 148 H 0.00 0.61 0.25 -0.55 8.24 8.55 1s1hG1 VAL 148 HA 0.00 0.07 0.49 -0.75 4.13 3.94 1s1hG1 VAL 148 HB 0.00 0.09 -0.10 -0.04 2.12 2.07 1s1hG1 VAL 148 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 1s1hG1 VAL 148 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1s1hG1 GLY 149 H 0.00 0.18 0.13 -0.55 8.43 8.19 1s1hG1 GLY 149 HA2 0.00 0.11 0.91 -0.51 4.01 4.51 1s1hG1 GLY 149 HA3 0.00 0.01 0.31 -0.51 4.01 3.83 1s1hG1 GLY 150 H 0.00 0.42 0.24 -0.55 8.43 8.55 1s1hG1 GLY 150 HA2 0.00 0.14 0.75 -0.51 4.01 4.39 1s1hG1 GLY 150 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 1s1hG1 GLY 151 H 0.00 0.10 0.14 -0.55 8.43 8.13 1s1hG1 GLY 151 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 1s1hG1 GLY 151 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 1s1hG1 GLY 152 H 0.00 0.10 -0.07 -0.55 8.43 7.91 1s1hG1 GLY 152 HA2 0.00 0.20 1.09 -0.51 4.01 4.80 1s1hG1 GLY 152 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 1s1hG1 ALA 153 H 0.00 0.11 0.07 -0.55 8.40 8.03 1s1hG1 ALA 153 HA 0.00 0.01 0.34 -0.75 4.34 3.94 1s1hG1 ALA 153 HB3 0.00 0.05 -0.07 -0.04 1.41 1.35 1s1hG1 ALA 154 H 0.00 0.14 0.12 -0.55 8.40 8.12 1s1hG1 ALA 154 HA 0.00 0.12 1.20 -0.75 4.34 4.91 1s1hG1 ALA 154 HB3 0.00 -0.03 0.02 -0.04 1.41 1.37 1s1hG1 ARG 155 H 0.00 0.13 0.20 -0.55 8.46 8.23 1s1hG1 ARG 155 HA 0.00 0.07 0.44 -0.75 4.34 4.09 1s1hG1 ARG 155 HB2 0.00 0.04 -0.01 -0.04 1.90 1.89 1s1hG1 ARG 155 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 1s1hG1 ARG 155 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1s1hG1 ARG 155 HG3 0.00 -0.03 -0.24 -0.04 1.67 1.37 1s1hG1 ARG 155 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 1s1hG1 ARG 155 HD3 0.00 0.05 -0.09 -0.04 3.22 3.14 1s1hG1 ARG 156 H 0.00 0.16 0.12 -0.55 8.46 8.19 1s1hG1 ARG 156 HA 0.00 0.16 0.85 -0.75 4.34 4.60 1s1hG1 ARG 156 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 1s1hG1 ARG 156 HB3 0.00 0.00 -0.21 -0.04 1.80 1.55 1s1hG1 ARG 156 HG2 0.00 -0.02 -0.17 -0.04 1.67 1.43 1s1hG1 ARG 156 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 1s1hG1 ARG 156 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1s1hG1 ARG 156 HD3 0.00 0.01 -0.10 -0.04 3.22 3.09 1s1hG1 GLN 157 H 0.00 0.42 0.17 -0.55 8.47 8.52 1s1hG1 GLN 157 HA 0.00 0.05 0.53 -0.75 4.36 4.19 1s1hG1 GLN 157 HB2 0.00 -0.06 0.03 -0.04 2.15 2.08 1s1hG1 GLN 157 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1s1hG1 GLN 157 HG2 0.00 -0.09 -0.05 -0.04 2.40 2.22 1s1hG1 GLN 157 HG3 0.00 0.16 -0.43 -0.04 2.39 2.08 1s1hG1 GLN 157 HE21 0.00 -0.09 0.07 -0.04 6.97 6.91 1s1hG1 GLN 157 HE22 0.00 0.02 0.08 -0.04 7.69 7.75 1s1hG1 ALA 158 H -0.00 0.16 0.27 -0.55 8.40 8.28 1s1hG1 ALA 158 HA -0.00 0.15 0.72 -0.75 4.34 4.46 1s1hG1 ALA 158 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1s1hG1 VAL 159 H -0.00 0.70 0.42 -0.55 8.24 8.81 1s1hG1 VAL 159 HA -0.00 0.07 0.74 -0.75 4.13 4.19 1s1hG1 VAL 159 HB 0.00 0.03 -0.24 -0.04 2.12 1.87 1s1hG1 VAL 159 HG13 0.00 0.09 -0.13 -0.04 0.97 0.90 1s1hG1 VAL 159 HG23 0.00 -0.03 0.11 -0.04 0.95 0.99 1s1hG1 ASP 160 H -0.00 0.05 0.16 -0.55 8.40 8.07 1s1hG1 ASP 160 HA -0.00 0.22 0.54 -0.75 4.63 4.63 1s1hG1 ASP 160 HB2 -0.00 -0.08 0.04 -0.04 2.71 2.63 1s1hG1 ASP 160 HB3 -0.00 0.06 0.15 -0.04 2.70 2.87 1s1hG1 VAL 161 H -0.00 0.38 0.24 -0.55 8.24 8.31 1s1hG1 VAL 161 HA -0.00 0.16 0.97 -0.75 4.13 4.51 1s1hG1 VAL 161 HB -0.00 0.04 -0.28 -0.04 2.12 1.83 1s1hG1 VAL 161 HG13 -0.00 0.10 -0.13 -0.04 0.97 0.90 1s1hG1 VAL 161 HG23 -0.00 -0.04 -0.06 -0.04 0.95 0.80 1s1hG1 SER 162 H -0.00 0.10 0.11 -0.55 8.46 8.13 1s1hG1 SER 162 HA -0.00 0.17 0.38 -0.75 4.49 4.28 1s1hG1 SER 162 HB2 -0.00 0.13 0.14 -0.04 3.95 4.18 1s1hG1 SER 162 HB3 -0.00 -0.15 0.15 -0.04 3.93 3.88 1s1hG1 PRO 163 HA -0.00 0.20 0.56 -0.51 4.44 4.69 1s1hG1 PRO 163 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.27 1s1hG1 PRO 163 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1s1hG1 PRO 163 HG2 0.00 0.04 0.11 -0.04 2.03 2.13 1s1hG1 PRO 163 HG3 -0.00 0.13 0.09 -0.04 2.03 2.21 1s1hG1 PRO 163 HD2 -0.00 0.06 0.27 -0.04 3.68 3.97 1s1hG1 PRO 163 HD3 -0.00 0.29 0.22 -0.04 3.65 4.12 1s1hG1 LEU 164 H -0.01 0.13 -0.11 -0.55 8.37 7.84 1s1hG1 LEU 164 HA -0.02 0.12 0.46 -0.75 4.35 4.16 1s1hG1 LEU 164 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1s1hG1 LEU 164 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 1s1hG1 LEU 164 HG -0.03 -0.00 -0.19 -0.04 1.64 1.38 1s1hG1 LEU 164 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 1s1hG1 LEU 164 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.81 1s1hG1 ARG 165 H -0.01 0.01 -0.30 -0.55 8.46 7.61 1s1hG1 ARG 165 HA -0.01 0.04 0.27 -0.75 4.34 3.89 1s1hG1 ARG 165 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.89 1s1hG1 ARG 165 HB3 -0.00 0.15 0.05 -0.04 1.80 1.95 1s1hG1 ARG 165 HG2 -0.00 0.04 -0.14 -0.04 1.67 1.53 1s1hG1 ARG 165 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1s1hG1 ARG 165 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.20 1s1hG1 ARG 165 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 1s1hG1 ARG 166 H -0.01 0.48 -0.35 -0.55 8.46 8.03 1s1hG1 ARG 166 HA -0.00 0.08 0.28 -0.75 4.34 3.94 1s1hG1 ARG 166 HB2 -0.00 -0.01 -0.02 -0.04 1.90 1.82 1s1hG1 ARG 166 HB3 -0.00 0.14 0.02 -0.04 1.80 1.92 1s1hG1 ARG 166 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.64 1s1hG1 ARG 166 HG3 -0.01 0.15 0.15 -0.04 1.67 1.92 1s1hG1 ARG 166 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 1s1hG1 ARG 166 HD3 -0.01 -0.03 -0.40 -0.04 3.22 2.74 1s1hG1 VAL 167 H -0.01 0.34 -0.31 -0.55 8.24 7.71 1s1hG1 VAL 167 HA -0.01 0.07 0.34 -0.75 4.13 3.77 1s1hG1 VAL 167 HB -0.01 -0.08 0.03 -0.04 2.12 2.01 1s1hG1 VAL 167 HG13 -0.01 0.05 0.05 -0.04 0.97 1.02 1s1hG1 VAL 167 HG23 -0.02 0.11 0.09 -0.04 0.95 1.08 1s1hG1 ASN 168 H -0.02 0.40 -0.15 -0.55 8.53 8.22 1s1hG1 ASN 168 HA -0.02 -0.02 0.16 -0.75 4.76 4.12 1s1hG1 ASN 168 HB2 -0.03 -0.02 0.03 -0.04 2.88 2.82 1s1hG1 ASN 168 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.78 1s1hG1 ASN 168 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1s1hG1 ASN 168 HD22 -0.01 -0.05 -0.36 -0.04 7.74 7.28 1s1hG1 GLN 169 H -0.01 0.55 -0.25 -0.55 8.47 8.22 1s1hG1 GLN 169 HA -0.00 -0.01 0.42 -0.75 4.36 4.01 1s1hG1 GLN 169 HB2 -0.00 0.16 0.13 -0.04 2.15 2.40 1s1hG1 GLN 169 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 1s1hG1 GLN 169 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.29 1s1hG1 GLN 169 HG3 -0.00 0.23 0.05 -0.04 2.39 2.62 1s1hG1 GLN 169 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1s1hG1 GLN 169 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1s1hG1 ALA 170 H -0.00 0.62 -0.10 -0.55 8.40 8.36 1s1hG1 ALA 170 HA 0.00 0.11 0.20 -0.75 4.34 3.90 1s1hG1 ALA 170 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.38 1s1hG1 ILE 171 H -0.00 0.69 -0.05 -0.55 8.25 8.34 1s1hG1 ILE 171 HA 0.00 -0.03 0.25 -0.75 4.18 3.64 1s1hG1 ILE 171 HB -0.01 0.09 0.05 -0.04 1.89 1.98 1s1hG1 ILE 171 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 1s1hG1 ILE 171 HG13 -0.01 0.18 0.07 -0.04 1.21 1.41 1s1hG1 ILE 171 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1s1hG1 ILE 171 HD13 -0.01 -0.04 -0.14 -0.04 0.88 0.65 1s1hG1 ALA 172 H -0.00 0.57 -0.21 -0.55 8.40 8.21 1s1hG1 ALA 172 HA -0.00 -0.00 0.31 -0.75 4.34 3.89 1s1hG1 ALA 172 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1s1hG1 LEU 173 H 0.01 0.79 -0.13 -0.55 8.37 8.50 1s1hG1 LEU 173 HA 0.04 -0.04 0.32 -0.75 4.35 3.92 1s1hG1 LEU 173 HB2 0.05 -0.10 0.10 -0.04 1.64 1.65 1s1hG1 LEU 173 HB3 0.03 -0.02 0.11 -0.04 1.64 1.72 1s1hG1 LEU 173 HG 0.01 0.27 0.32 -0.04 1.64 2.20 1s1hG1 LEU 173 HD13 0.02 -0.07 -0.04 -0.04 0.93 0.80 1s1hG1 LEU 173 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1s1hG1 LEU 174 H 0.02 0.64 -0.17 -0.55 8.37 8.31 1s1hG1 LEU 174 HA 0.03 -0.07 0.33 -0.75 4.35 3.89 1s1hG1 LEU 174 HB2 0.01 0.15 0.17 -0.04 1.64 1.93 1s1hG1 LEU 174 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.47 1s1hG1 LEU 174 HG 0.01 -0.06 -0.07 -0.04 1.64 1.48 1s1hG1 LEU 174 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.79 1s1hG1 LEU 174 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 1s1hG1 THR 175 H 0.01 0.60 -0.07 -0.55 8.28 8.27 1s1hG1 THR 175 HA 0.01 -0.06 0.19 -0.75 4.39 3.77 1s1hG1 THR 175 HB 0.00 -0.02 -0.03 -0.04 4.32 4.23 1s1hG1 THR 175 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 1s1hG1 ILE 176 H 0.02 0.58 -0.21 -0.55 8.25 8.09 1s1hG1 ILE 176 HA -0.01 0.04 0.40 -0.75 4.18 3.86 1s1hG1 ILE 176 HB 0.03 0.07 0.14 -0.04 1.89 2.08 1s1hG1 ILE 176 HG12 -0.00 -0.05 0.02 -0.04 1.49 1.42 1s1hG1 ILE 176 HG13 0.01 0.22 0.07 -0.04 1.21 1.47 1s1hG1 ILE 176 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1s1hG1 ILE 176 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1s1hG1 GLY 177 H 0.05 0.75 -0.00 -0.55 8.43 8.69 1s1hG1 GLY 177 HA2 -0.05 0.02 0.37 -0.51 4.01 3.83 1s1hG1 GLY 177 HA3 0.12 -0.06 0.29 -0.51 4.01 3.85 1s1hG1 ALA 178 H 0.02 0.76 -0.18 -0.55 8.40 8.46 1s1hG1 ALA 178 HA 0.03 -0.04 0.37 -0.75 4.34 3.95 1s1hG1 ALA 178 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.31 1s1hG1 ARG 179 H -0.00 0.56 -0.20 -0.55 8.46 8.27 1s1hG1 ARG 179 HA 0.00 -0.05 0.39 -0.75 4.34 3.93 1s1hG1 ARG 179 HB2 -0.03 0.17 0.10 -0.04 1.90 2.10 1s1hG1 ARG 179 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.72 1s1hG1 ARG 179 HG2 -0.00 -0.14 0.06 -0.04 1.67 1.54 1s1hG1 ARG 179 HG3 -0.00 0.59 0.18 -0.04 1.67 2.40 1s1hG1 ARG 179 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1s1hG1 ARG 179 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 1s1hG1 GLU 180 H -0.04 0.18 -0.56 -0.55 8.60 7.63 1s1hG1 GLU 180 HA -0.09 -0.02 0.40 -0.75 4.29 3.82 1s1hG1 GLU 180 HB2 -0.25 -0.02 0.12 -0.04 2.09 1.90 1s1hG1 GLU 180 HB3 -0.12 0.35 0.27 -0.04 1.99 2.44 1s1hG1 GLU 180 HG2 -0.21 -0.01 0.05 -0.04 2.34 2.12 1s1hG1 GLU 180 HG3 -0.68 -0.08 0.01 -0.04 2.34 1.55 1s1hG1 ALA 181 H 0.02 0.33 -0.26 -0.55 8.40 7.94 1s1hG1 ALA 181 HA 0.07 -0.12 0.28 -0.75 4.34 3.82 1s1hG1 ALA 181 HB3 0.16 -0.03 0.14 -0.04 1.41 1.64 1s1hG1 ALA 182 H 0.05 0.00 0.20 -0.55 8.40 8.10 1s1hG1 ALA 182 HA -0.05 0.18 0.53 -0.75 4.34 4.25 1s1hG1 ALA 182 HB3 -0.22 -0.03 0.10 -0.04 1.41 1.22 1s1hG1 PHE 183 H 0.21 -0.03 -0.05 -0.55 8.34 7.91 1s1hG1 PHE 183 HA -0.00 -0.00 0.20 -0.75 4.62 4.06 1s1hG1 PHE 183 HB2 -0.00 -0.02 0.03 -0.04 3.15 3.13 1s1hG1 PHE 183 HB3 -0.00 -0.02 -0.10 -0.04 3.06 2.90 1s1hG1 PHE 183 HD2 0.00 -0.02 0.03 -0.04 7.28 7.25 1s1hG1 PHE 183 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 1s1hG1 PHE 183 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 1s1hG1 ARG 184 H 0.04 0.12 0.13 -0.55 8.46 8.20 1s1hG1 ARG 184 HA 0.05 0.23 0.99 -0.75 4.34 4.86 1s1hG1 ARG 184 HB2 0.00 0.12 0.09 -0.04 1.90 2.08 1s1hG1 ARG 184 HB3 0.01 -0.10 0.25 -0.04 1.80 1.92 1s1hG1 ARG 184 HG2 0.01 0.03 -0.13 -0.04 1.67 1.53 1s1hG1 ARG 184 HG3 0.01 0.03 -0.04 -0.04 1.67 1.63 1s1hG1 ARG 184 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 1s1hG1 ARG 184 HD3 -0.00 -0.06 0.03 -0.04 3.22 3.14 1s1hG1 ASN 185 H 0.06 0.17 0.00 -0.55 8.53 8.22 1s1hG1 ASN 185 HA 0.04 0.33 1.31 -0.75 4.76 5.68 1s1hG1 ASN 185 HB2 0.05 -0.10 -0.05 -0.04 2.88 2.74 1s1hG1 ASN 185 HB3 0.03 -0.04 -0.04 -0.04 2.79 2.70 1s1hG1 ASN 185 HD21 0.09 0.02 -0.05 -0.04 7.03 7.05 1s1hG1 ASN 185 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 1s1hG1 ILE 186 H 0.01 0.10 0.10 -0.55 8.25 7.90 1s1hG1 ILE 186 HA -0.03 0.03 0.33 -0.75 4.18 3.76 1s1hG1 ILE 186 HB -0.02 -0.01 -0.02 -0.04 1.89 1.80 1s1hG1 ILE 186 HG12 -0.11 -0.18 0.16 -0.04 1.49 1.32 1s1hG1 ILE 186 HG13 -0.09 0.09 0.11 -0.04 1.21 1.28 1s1hG1 ILE 186 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1s1hG1 ILE 186 HD13 -0.20 0.01 -0.00 -0.04 0.88 0.65 1s1hG1 LYS 187 H -0.05 0.09 0.12 -0.55 8.42 8.02 1s1hG1 LYS 187 HA -0.02 0.10 0.35 -0.75 4.32 3.99 1s1hG1 LYS 187 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 1s1hG1 LYS 187 HB3 -0.04 -0.07 0.05 -0.04 1.79 1.69 1s1hG1 LYS 187 HG2 -0.02 0.03 0.07 -0.04 1.46 1.51 1s1hG1 LYS 187 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 1s1hG1 LYS 187 HD2 -0.01 0.07 -0.39 -0.04 1.69 1.32 1s1hG1 LYS 187 HD3 -0.01 0.03 0.01 -0.04 1.68 1.66 1s1hG1 LYS 187 HE2 -0.01 -0.06 -0.10 -0.04 2.99 2.78 1s1hG1 LYS 187 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.85 1s1hG1 THR 188 H -0.03 -0.14 -0.32 -0.55 8.28 7.24 1s1hG1 THR 188 HA -0.00 0.34 0.84 -0.75 4.39 4.81 1s1hG1 THR 188 HB 0.00 -0.12 0.22 -0.04 4.32 4.39 1s1hG1 THR 188 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1s1hG1 ILE 189 H 0.01 0.13 0.13 -0.55 8.25 7.96 1s1hG1 ILE 189 HA 0.02 0.20 0.50 -0.75 4.18 4.15 1s1hG1 ILE 189 HB 0.01 -0.05 0.04 -0.04 1.89 1.85 1s1hG1 ILE 189 HG12 0.01 0.14 0.04 -0.04 1.49 1.64 1s1hG1 ILE 189 HG13 0.01 -0.11 0.07 -0.04 1.21 1.14 1s1hG1 ILE 189 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 1s1hG1 ILE 189 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 1s1hG1 ALA 190 H 0.01 0.01 -0.28 -0.55 8.40 7.59 1s1hG1 ALA 190 HA 0.03 0.04 0.15 -0.75 4.34 3.81 1s1hG1 ALA 190 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 1s1hG1 GLU 191 H 0.02 0.61 -0.24 -0.55 8.60 8.43 1s1hG1 GLU 191 HA 0.00 0.05 0.52 -0.75 4.29 4.11 1s1hG1 GLU 191 HB2 0.01 -0.05 -0.09 -0.04 2.09 1.92 1s1hG1 GLU 191 HB3 0.03 0.04 0.00 -0.04 1.99 2.02 1s1hG1 GLU 191 HG2 -0.07 -0.05 -0.16 -0.04 2.34 2.02 1s1hG1 GLU 191 HG3 -0.04 0.00 0.02 -0.04 2.34 2.28 1s1hG1 THR 192 H 0.03 0.39 -0.03 -0.55 8.28 8.11 1s1hG1 THR 192 HA 0.02 -0.04 0.27 -0.75 4.39 3.88 1s1hG1 THR 192 HB 0.04 0.24 0.18 -0.04 4.32 4.74 1s1hG1 THR 192 HG23 0.07 -0.02 0.14 -0.04 1.22 1.37 1s1hG1 LEU 193 H 0.01 0.33 -0.31 -0.55 8.37 7.86 1s1hG1 LEU 193 HA 0.01 0.06 0.46 -0.75 4.35 4.12 1s1hG1 LEU 193 HB2 0.01 0.10 0.02 -0.04 1.64 1.73 1s1hG1 LEU 193 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.48 1s1hG1 LEU 193 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1s1hG1 LEU 193 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1s1hG1 LEU 193 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1s1hG1 ALA 194 H -0.00 0.42 -0.15 -0.55 8.40 8.12 1s1hG1 ALA 194 HA -0.01 -0.02 0.26 -0.75 4.34 3.82 1s1hG1 ALA 194 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.51 1s1hG1 GLU 195 H -0.05 0.78 -0.01 -0.55 8.60 8.77 1s1hG1 GLU 195 HA -0.07 0.02 0.31 -0.75 4.29 3.79 1s1hG1 GLU 195 HB2 -0.19 -0.02 0.05 -0.04 2.09 1.89 1s1hG1 GLU 195 HB3 -0.11 0.09 0.07 -0.04 1.99 1.99 1s1hG1 GLU 195 HG2 -0.10 -0.03 -0.19 -0.04 2.34 1.98 1s1hG1 GLU 195 HG3 -0.19 -0.01 0.01 -0.04 2.34 2.11 1s1hG1 GLU 196 H -0.02 0.60 -0.24 -0.55 8.60 8.40 1s1hG1 GLU 196 HA 0.01 -0.06 0.31 -0.75 4.29 3.79 1s1hG1 GLU 196 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 1s1hG1 GLU 196 HB3 0.01 0.09 0.22 -0.04 1.99 2.26 1s1hG1 GLU 196 HG2 0.03 0.09 -0.00 -0.04 2.34 2.42 1s1hG1 GLU 196 HG3 0.02 -0.02 -0.26 -0.04 2.34 2.04 1s1hG1 LEU 197 H -0.01 0.63 -0.17 -0.55 8.37 8.28 1s1hG1 LEU 197 HA 0.00 -0.00 0.26 -0.75 4.35 3.85 1s1hG1 LEU 197 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 1s1hG1 LEU 197 HB3 -0.00 -0.06 -0.08 -0.04 1.64 1.46 1s1hG1 LEU 197 HG 0.00 0.29 0.07 -0.04 1.64 1.96 1s1hG1 LEU 197 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 1s1hG1 LEU 197 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.80 1s1hG1 ILE 198 H -0.02 0.43 -0.17 -0.55 8.25 7.95 1s1hG1 ILE 198 HA -0.01 -0.01 0.32 -0.75 4.18 3.72 1s1hG1 ILE 198 HB -0.02 0.02 0.09 -0.04 1.89 1.94 1s1hG1 ILE 198 HG12 -0.02 -0.01 -0.14 -0.04 1.49 1.28 1s1hG1 ILE 198 HG13 -0.01 -0.06 0.04 -0.04 1.21 1.14 1s1hG1 ILE 198 HG23 -0.04 0.04 0.07 -0.04 0.93 0.97 1s1hG1 ILE 198 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 1s1hG1 ASN 199 H -0.02 0.59 -0.16 -0.55 8.53 8.40 1s1hG1 ASN 199 HA -0.01 -0.08 0.20 -0.75 4.76 4.11 1s1hG1 ASN 199 HB2 0.01 0.12 0.06 -0.04 2.88 3.02 1s1hG1 ASN 199 HB3 0.01 -0.16 -0.28 -0.04 2.79 2.31 1s1hG1 ASN 199 HD21 -0.04 -0.06 -0.08 -0.04 7.03 6.80 1s1hG1 ASN 199 HD22 0.01 -0.10 -0.09 -0.04 7.74 7.53 1s1hG1 ALA 200 H -0.00 0.37 -0.38 -0.55 8.40 7.84 1s1hG1 ALA 200 HA 0.00 0.09 0.69 -0.75 4.34 4.37 1s1hG1 ALA 200 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1s1hG1 ALA 201 H -0.00 0.47 -0.05 -0.55 8.40 8.27 1s1hG1 ALA 201 HA -0.00 -0.01 -0.08 -0.75 4.34 3.50 1s1hG1 ALA 201 HB3 -0.01 -0.06 0.14 -0.04 1.41 1.45 1s1hG1 LYS 202 H -0.00 0.71 -1.50 -0.55 8.42 7.07 1s1hG1 LYS 202 HA -0.00 -0.04 0.10 -0.75 4.32 3.62 1s1hG1 LYS 202 HB2 -0.00 0.04 -0.07 -0.04 1.87 1.79 1s1hG1 LYS 202 HB3 -0.00 0.24 0.28 -0.04 1.79 2.27 1s1hG1 LYS 202 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.30 1s1hG1 LYS 202 HG3 -0.00 -0.04 0.09 -0.04 1.46 1.46 1s1hG1 LYS 202 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.68 1s1hG1 LYS 202 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 1s1hG1 LYS 202 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1s1hG1 LYS 202 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 1s1hG1 GLY 203 H -0.00 0.23 -1.16 -0.55 8.43 6.94 1s1hG1 GLY 203 HA2 -0.00 0.09 0.64 -0.51 4.01 4.22 1s1hG1 GLY 203 HA3 -0.00 -0.02 0.19 -0.51 4.01 3.66 1s1hG1 SER 204 H -0.01 0.12 -0.21 -0.55 8.46 7.82 1s1hG1 SER 204 HA -0.00 0.22 0.55 -0.75 4.49 4.50 1s1hG1 SER 204 HB2 -0.01 -0.02 -0.08 -0.04 3.95 3.80 1s1hG1 SER 204 HB3 -0.01 0.29 0.13 -0.04 3.93 4.29 1s1hG1 SER 205 H -0.00 0.25 -0.15 -0.55 8.46 8.01 1s1hG1 SER 205 HA -0.00 0.40 0.85 -0.75 4.49 4.98 1s1hG1 SER 205 HB2 -0.01 0.07 0.17 -0.04 3.95 4.14 1s1hG1 SER 205 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.95 1s1hG1 THR 206 H -0.00 1.11 -0.02 -0.55 8.28 8.82 1s1hG1 THR 206 HA -0.01 0.17 0.83 -0.75 4.39 4.62 1s1hG1 THR 206 HB 0.00 -0.01 -0.11 -0.04 4.32 4.16 1s1hG1 THR 206 HG23 0.01 0.03 -0.15 -0.04 1.22 1.06 1s1hG1 SER 207 H 0.01 0.09 0.08 -0.55 8.46 8.10 1s1hG1 SER 207 HA 0.06 0.04 0.31 -0.75 4.49 4.14 1s1hG1 SER 207 HB2 0.03 0.03 -0.23 -0.04 3.95 3.73 1s1hG1 SER 207 HB3 0.03 0.22 0.23 -0.04 3.93 4.36 1s1hG1 TYR 208 H 0.18 0.21 0.13 -0.55 8.29 8.25 1s1hG1 TYR 208 HA 0.01 0.08 0.25 -0.75 4.56 4.15 1s1hG1 TYR 208 HB2 0.02 0.03 0.13 -0.04 3.06 3.20 1s1hG1 TYR 208 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 1s1hG1 TYR 208 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.04 1s1hG1 TYR 208 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 1s1hG1 ALA 209 H 0.10 0.09 -0.20 -0.55 8.40 7.85 1s1hG1 ALA 209 HA 0.09 0.09 0.30 -0.75 4.34 4.07 1s1hG1 ALA 209 HB3 0.04 0.04 -0.03 -0.04 1.41 1.41 1s1hG1 ILE 210 H -0.00 0.21 -0.34 -0.55 8.25 7.56 1s1hG1 ILE 210 HA -0.02 0.11 0.17 -0.75 4.18 3.69 1s1hG1 ILE 210 HB -0.02 0.04 -0.31 -0.04 1.89 1.56 1s1hG1 ILE 210 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.35 1s1hG1 ILE 210 HG13 -0.01 0.02 -0.13 -0.04 1.21 1.05 1s1hG1 ILE 210 HG23 -0.02 0.04 -0.19 -0.04 0.93 0.71 1s1hG1 ILE 210 HD13 0.00 0.04 0.05 -0.04 0.88 0.93 1s1hG1 LYS 211 H -0.12 0.30 -0.46 -0.55 8.42 7.59 1s1hG1 LYS 211 HA -0.11 0.03 0.31 -0.75 4.32 3.80 1s1hG1 LYS 211 HB2 -0.24 -0.02 0.04 -0.04 1.87 1.61 1s1hG1 LYS 211 HB3 -0.53 0.16 0.14 -0.04 1.79 1.51 1s1hG1 LYS 211 HG2 -0.24 -0.01 -0.24 -0.04 1.46 0.94 1s1hG1 LYS 211 HG3 -0.15 -0.02 0.00 -0.04 1.46 1.26 1s1hG1 LYS 211 HD2 -0.18 -0.03 -0.03 -0.04 1.69 1.41 1s1hG1 LYS 211 HD3 -0.57 0.00 -0.02 -0.04 1.68 1.05 1s1hG1 LYS 211 HE2 -0.11 0.01 -0.05 -0.04 2.99 2.80 1s1hG1 LYS 211 HE3 -0.08 -0.00 -0.03 -0.04 2.99 2.84 1s1hG1 LYS 212 H -0.18 0.48 -0.12 -0.55 8.42 8.05 1s1hG1 LYS 212 HA -0.09 -0.03 0.25 -0.75 4.32 3.70 1s1hG1 LYS 212 HB2 -0.01 0.16 0.16 -0.04 1.87 2.14 1s1hG1 LYS 212 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1s1hG1 LYS 212 HG2 0.04 -0.06 0.05 -0.04 1.46 1.45 1s1hG1 LYS 212 HG3 -0.16 0.13 0.14 -0.04 1.46 1.53 1s1hG1 LYS 212 HD2 0.11 0.03 0.07 -0.04 1.69 1.87 1s1hG1 LYS 212 HD3 0.10 -0.03 0.03 -0.04 1.68 1.74 1s1hG1 LYS 212 HE2 0.34 -0.02 -0.02 -0.04 2.99 3.24 1s1hG1 LYS 212 HE3 0.86 -0.01 -0.06 -0.04 2.99 3.74 1s1hG1 LYS 213 H -0.04 0.40 -0.21 -0.55 8.42 8.01 1s1hG1 LYS 213 HA -0.02 -0.03 0.32 -0.75 4.32 3.83 1s1hG1 LYS 213 HB2 -0.01 0.15 0.12 -0.04 1.87 2.09 1s1hG1 LYS 213 HB3 -0.02 0.07 0.17 -0.04 1.79 1.97 1s1hG1 LYS 213 HG2 -0.01 -0.20 -0.32 -0.04 1.46 0.89 1s1hG1 LYS 213 HG3 -0.01 0.16 -0.29 -0.04 1.46 1.28 1s1hG1 LYS 213 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.58 1s1hG1 LYS 213 HD3 -0.02 -0.15 -0.83 -0.04 1.68 0.64 1s1hG1 LYS 213 HE2 -0.01 -0.19 -0.04 -0.04 2.99 2.71 1s1hG1 LYS 213 HE3 -0.01 0.28 -0.03 -0.04 2.99 3.20 1s1hG1 ASP 214 H -0.04 0.73 -0.06 -0.55 8.40 8.47 1s1hG1 ASP 214 HA -0.02 -0.00 0.36 -0.75 4.63 4.22 1s1hG1 ASP 214 HB2 -0.05 0.06 0.13 -0.04 2.71 2.81 1s1hG1 ASP 214 HB3 -0.03 -0.09 0.02 -0.04 2.70 2.55 1s1hG1 GLU 215 H -0.05 0.70 -0.14 -0.55 8.60 8.57 1s1hG1 GLU 215 HA -0.03 -0.00 0.40 -0.75 4.29 3.90 1s1hG1 GLU 215 HB2 -0.05 0.10 0.15 -0.04 2.09 2.25 1s1hG1 GLU 215 HB3 -0.03 -0.09 0.01 -0.04 1.99 1.85 1s1hG1 GLU 215 HG2 -0.08 0.22 0.01 -0.04 2.34 2.45 1s1hG1 GLU 215 HG3 -0.07 -0.08 -0.05 -0.04 2.34 2.10 1s1hG1 LEU 216 H -0.02 0.66 -0.04 -0.55 8.37 8.42 1s1hG1 LEU 216 HA -0.01 -0.03 0.43 -0.75 4.35 3.98 1s1hG1 LEU 216 HB2 -0.01 0.15 0.23 -0.04 1.64 1.97 1s1hG1 LEU 216 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.67 1s1hG1 LEU 216 HG -0.00 -0.08 0.09 -0.04 1.64 1.60 1s1hG1 LEU 216 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1s1hG1 LEU 216 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1s1hG1 GLU 217 H -0.01 0.49 -0.06 -0.55 8.60 8.47 1s1hG1 GLU 217 HA -0.01 0.02 0.29 -0.75 4.29 3.85 1s1hG1 GLU 217 HB2 -0.01 0.13 0.15 -0.04 2.09 2.32 1s1hG1 GLU 217 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 1s1hG1 GLU 217 HG2 -0.01 -0.27 0.17 -0.04 2.34 2.20 1s1hG1 GLU 217 HG3 -0.01 0.18 0.20 -0.04 2.34 2.67 1s1hG1 ARG 218 H -0.01 0.48 -0.27 -0.55 8.46 8.10 1s1hG1 ARG 218 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 1s1hG1 ARG 218 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1s1hG1 ARG 218 HB3 -0.01 0.09 0.16 -0.04 1.80 2.00 1s1hG1 ARG 218 HG2 -0.01 -0.08 -0.02 -0.04 1.67 1.52 1s1hG1 ARG 218 HG3 -0.01 -0.01 -0.16 -0.04 1.67 1.46 1s1hG1 ARG 218 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 1s1hG1 ARG 218 HD3 -0.01 0.06 0.06 -0.04 3.22 3.29 1s1hG1 VAL 219 H -0.01 0.49 -0.16 -0.55 8.24 8.01 1s1hG1 VAL 219 HA -0.01 -0.07 0.31 -0.75 4.13 3.61 1s1hG1 VAL 219 HB -0.00 0.10 0.19 -0.04 2.12 2.36 1s1hG1 VAL 219 HG13 -0.00 -0.05 -0.10 -0.04 0.97 0.77 1s1hG1 VAL 219 HG23 -0.01 0.11 0.08 -0.04 0.95 1.09 1s1hG1 ALA 220 H -0.01 0.57 -0.17 -0.55 8.40 8.25 1s1hG1 ALA 220 HA -0.00 -0.04 0.40 -0.75 4.34 3.94 1s1hG1 ALA 220 HB3 -0.00 -0.02 -0.13 -0.04 1.41 1.21 1s1hG1 LYS 221 H -0.00 0.07 -0.04 -0.55 8.42 7.89 1s1hG1 LYS 221 HA -0.00 -0.11 0.24 -0.75 4.32 3.69 1s1hG1 LYS 221 HB2 -0.00 -0.10 -0.21 -0.04 1.87 1.52 1s1hG1 LYS 221 HB3 -0.00 0.40 -0.01 -0.04 1.79 2.14 1s1hG1 LYS 221 HG2 -0.00 0.04 0.04 -0.04 1.46 1.49 1s1hG1 LYS 221 HG3 -0.00 -0.10 0.09 -0.04 1.46 1.41 1s1hG1 LYS 221 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 1s1hG1 LYS 221 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1s1hG1 LYS 221 HE2 -0.00 0.11 -0.08 -0.04 2.99 2.98 1s1hG1 LYS 221 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1s1hG1 SER 222 H -0.00 0.43 -1.32 -0.55 8.46 7.03 1s1hG1 SER 222 HA -0.00 0.05 0.72 -0.75 4.49 4.51 1s1hG1 SER 222 HB2 -0.00 0.31 0.20 -0.04 3.95 4.41 1s1hG1 SER 222 HB3 -0.00 -0.16 0.01 -0.04 3.93 3.74 1s1hG1 ASN 223 H -0.00 0.24 -0.05 -0.55 8.53 8.17 1s1hG1 ASN 223 HA -0.00 0.19 0.73 -0.75 4.76 4.93 1s1hG1 ASN 223 HB2 -0.00 0.03 0.22 -0.04 2.88 3.09 1s1hG1 ASN 223 HB3 -0.00 -0.03 0.21 -0.04 2.79 2.93 1s1hG1 ASN 223 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.96 1s1hG1 ASN 223 HD22 -0.00 0.05 0.04 -0.04 7.74 7.78 1s1hG1 ARG 224 H -0.00 0.38 -0.87 -0.55 8.46 7.41 1s1hG1 ARG 224 HA -0.00 0.00 0.16 -0.75 4.34 3.74 1s1hG1 ARG 224 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 1s1hG1 ARG 224 HB3 -0.00 0.12 0.04 -0.04 1.80 1.91 1s1hG1 ARG 224 HG2 -0.00 0.11 -0.04 -0.04 1.67 1.69 1s1hG1 ARG 224 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1s1hG1 ARG 224 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.14 1s1hG1 ARG 224 HD3 -0.00 0.10 0.04 -0.04 3.22 3.32