============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 2 0.900 8.084 16.779 22.255 -99.200 -91.000 PHE 38 1.000 16.617 8.557 9.889 -99.200 -91.000 HIS 44 0.900 12.110 12.540 22.817 -99.200 -91.000 PHE 52 1.000 2.579 9.350 18.873 -99.200 -91.000 PHE 64 1.000 8.899 -6.167 3.517 -99.200 -91.000 PHE 66 1.000 9.960 -0.591 3.827 -99.200 -91.000 TYR 77 0.840 9.462 -4.379 8.621 -99.200 -91.000 PHE 86 1.000 -3.072 -4.157 15.229 -99.200 -91.000 TYR 107 0.840 14.812 0.647 5.586 -99.200 -91.000 PHE 108 1.000 13.604 6.019 13.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8vA1 GLY -1 HA2 0.39 0.13 0.15 -0.51 4.01 4.17 1a8vA1 GLY -1 HA3 0.31 -0.05 0.16 -0.51 4.01 3.92 1a8vA1 HIS 0 H 0.96 0.17 0.08 -0.55 8.41 9.07 1a8vA1 HIS 0 HA 0.06 0.11 0.64 -0.75 4.63 4.68 1a8vA1 HIS 0 HB2 0.02 -0.03 0.08 -0.04 3.26 3.29 1a8vA1 HIS 0 HB3 0.04 0.01 0.05 -0.04 3.20 3.26 1a8vA1 HIS 0 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.81 1a8vA1 HIS 0 HE1 0.02 0.06 -0.00 -0.04 7.75 7.78 1a8vA1 MET 1 H -0.05 0.20 -0.17 -0.55 8.47 7.90 1a8vA1 MET 1 HA -0.15 0.13 0.89 -0.75 4.52 4.63 1a8vA1 MET 1 HB2 0.02 0.08 0.11 -0.04 2.15 2.31 1a8vA1 MET 1 HB3 -0.05 -0.02 -0.09 -0.04 2.03 1.82 1a8vA1 MET 1 HG2 -0.59 0.01 -0.13 -0.04 2.63 1.89 1a8vA1 MET 1 HG3 -0.77 0.02 -0.04 -0.04 2.56 1.73 1a8vA1 MET 1 HE3 -0.50 0.01 -0.06 -0.04 2.10 1.51 1a8vA1 ASN 2 H -0.00 0.26 0.11 -0.55 8.53 8.35 1a8vA1 ASN 2 HA 0.12 0.30 0.83 -0.75 4.76 5.25 1a8vA1 ASN 2 HB2 0.08 0.15 -0.18 -0.04 2.88 2.88 1a8vA1 ASN 2 HB3 0.03 -0.02 0.07 -0.04 2.79 2.82 1a8vA1 ASN 2 HD21 0.05 -0.02 -0.20 -0.04 7.03 6.82 1a8vA1 ASN 2 HD22 0.05 0.11 -0.14 -0.04 7.74 7.72 1a8vA1 LEU 3 H 0.03 0.73 0.30 -0.55 8.37 8.88 1a8vA1 LEU 3 HA -0.03 0.04 0.46 -0.75 4.35 4.06 1a8vA1 LEU 3 HB2 -0.12 0.07 0.12 -0.04 1.64 1.66 1a8vA1 LEU 3 HB3 -0.03 -0.03 0.23 -0.04 1.64 1.77 1a8vA1 LEU 3 HG -0.03 0.00 -0.15 -0.04 1.64 1.42 1a8vA1 LEU 3 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 1a8vA1 LEU 3 HD23 -0.19 0.02 -0.01 -0.04 0.89 0.67 1a8vA1 THR 4 H 0.02 0.09 -0.12 -0.55 8.28 7.72 1a8vA1 THR 4 HA 0.00 0.12 0.48 -0.75 4.39 4.24 1a8vA1 THR 4 HB 0.01 -0.04 0.02 -0.04 4.32 4.28 1a8vA1 THR 4 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 1a8vA1 GLU 5 H 0.01 0.08 -0.22 -0.55 8.60 7.91 1a8vA1 GLU 5 HA -0.00 0.08 0.43 -0.75 4.29 4.04 1a8vA1 GLU 5 HB2 -0.00 0.08 0.11 -0.04 2.09 2.23 1a8vA1 GLU 5 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 1a8vA1 GLU 5 HG2 0.00 -0.11 0.01 -0.04 2.34 2.20 1a8vA1 GLU 5 HG3 -0.00 0.07 0.01 -0.04 2.34 2.37 1a8vA1 LEU 6 H -0.01 0.42 -0.19 -0.55 8.37 8.04 1a8vA1 LEU 6 HA -0.02 0.04 0.33 -0.75 4.35 3.94 1a8vA1 LEU 6 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 1a8vA1 LEU 6 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.54 1a8vA1 LEU 6 HG -0.03 0.06 -0.01 -0.04 1.64 1.62 1a8vA1 LEU 6 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1a8vA1 LEU 6 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1a8vA1 LYS 7 H -0.02 0.47 -0.21 -0.55 8.42 8.10 1a8vA1 LYS 7 HA -0.04 -0.03 0.48 -0.75 4.32 3.98 1a8vA1 LYS 7 HB2 -0.02 0.17 0.15 -0.04 1.87 2.14 1a8vA1 LYS 7 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 1a8vA1 LYS 7 HG2 -0.06 -0.10 0.04 -0.04 1.46 1.30 1a8vA1 LYS 7 HG3 -0.03 0.14 0.07 -0.04 1.46 1.60 1a8vA1 LYS 7 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 1a8vA1 LYS 7 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 1a8vA1 LYS 7 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 1a8vA1 LYS 7 HE3 -0.00 0.03 -0.12 -0.04 2.99 2.85 1a8vA1 ASN 8 H -0.01 0.28 -0.49 -0.55 8.53 7.77 1a8vA1 ASN 8 HA -0.01 0.08 0.72 -0.75 4.76 4.79 1a8vA1 ASN 8 HB2 -0.01 0.07 0.06 -0.04 2.88 2.96 1a8vA1 ASN 8 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.80 1a8vA1 ASN 8 HD21 -0.00 -0.06 -0.04 -0.04 7.03 6.88 1a8vA1 ASN 8 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 1a8vA1 THR 9 H -0.02 0.36 -0.40 -0.55 8.28 7.67 1a8vA1 THR 9 HA -0.01 0.10 0.82 -0.75 4.39 4.55 1a8vA1 THR 9 HB -0.02 0.13 0.17 -0.04 4.32 4.56 1a8vA1 THR 9 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1a8vA1 PRO 10 HA -0.01 0.07 0.49 -0.51 4.44 4.48 1a8vA1 PRO 10 HB2 -0.01 -0.15 0.06 -0.04 2.28 2.15 1a8vA1 PRO 10 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1a8vA1 PRO 10 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 1a8vA1 PRO 10 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 1a8vA1 PRO 10 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 1a8vA1 PRO 10 HD3 -0.01 0.30 0.28 -0.04 3.65 4.18 1a8vA1 VAL 11 H -0.01 0.17 0.21 -0.55 8.24 8.05 1a8vA1 VAL 11 HA -0.02 0.15 0.27 -0.75 4.13 3.77 1a8vA1 VAL 11 HB -0.01 -0.00 0.10 -0.04 2.12 2.16 1a8vA1 VAL 11 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 1a8vA1 VAL 11 HG23 -0.02 0.02 0.13 -0.04 0.95 1.04 1a8vA1 SER 12 H -0.01 0.08 -0.15 -0.55 8.46 7.83 1a8vA1 SER 12 HA -0.01 0.09 0.43 -0.75 4.49 4.24 1a8vA1 SER 12 HB2 -0.00 0.05 0.03 -0.04 3.95 3.99 1a8vA1 SER 12 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 1a8vA1 GLU 13 H -0.01 0.20 -0.28 -0.55 8.60 7.97 1a8vA1 GLU 13 HA -0.00 0.06 0.48 -0.75 4.29 4.07 1a8vA1 GLU 13 HB2 -0.01 0.17 0.06 -0.04 2.09 2.27 1a8vA1 GLU 13 HB3 -0.00 0.01 0.07 -0.04 1.99 2.02 1a8vA1 GLU 13 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.29 1a8vA1 GLU 13 HG3 -0.00 -0.11 0.04 -0.04 2.34 2.22 1a8vA1 LEU 14 H -0.01 0.33 -0.27 -0.55 8.37 7.88 1a8vA1 LEU 14 HA -0.01 0.04 0.32 -0.75 4.35 3.95 1a8vA1 LEU 14 HB2 -0.02 0.08 0.11 -0.04 1.64 1.77 1a8vA1 LEU 14 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.45 1a8vA1 LEU 14 HG -0.02 0.15 -0.14 -0.04 1.64 1.58 1a8vA1 LEU 14 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 1a8vA1 LEU 14 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1a8vA1 ILE 15 H -0.01 0.64 -0.06 -0.55 8.25 8.28 1a8vA1 ILE 15 HA -0.00 0.01 0.58 -0.75 4.18 4.01 1a8vA1 ILE 15 HB -0.00 0.11 0.12 -0.04 1.89 2.07 1a8vA1 ILE 15 HG12 -0.01 -0.10 -0.13 -0.04 1.49 1.22 1a8vA1 ILE 15 HG13 -0.01 0.08 -0.01 -0.04 1.21 1.24 1a8vA1 ILE 15 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1a8vA1 ILE 15 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.72 1a8vA1 THR 16 H -0.00 0.45 -0.20 -0.55 8.28 7.98 1a8vA1 THR 16 HA 0.00 0.02 0.50 -0.75 4.39 4.15 1a8vA1 THR 16 HB 0.00 0.08 0.02 -0.04 4.32 4.38 1a8vA1 THR 16 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1a8vA1 LEU 17 H -0.00 0.54 -0.12 -0.55 8.37 8.24 1a8vA1 LEU 17 HA 0.00 0.04 0.52 -0.75 4.35 4.16 1a8vA1 LEU 17 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 1a8vA1 LEU 17 HB3 -0.01 0.05 0.18 -0.04 1.64 1.82 1a8vA1 LEU 17 HG -0.02 0.01 -0.24 -0.04 1.64 1.36 1a8vA1 LEU 17 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1a8vA1 LEU 17 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1a8vA1 GLY 18 H 0.00 0.57 -0.14 -0.55 8.43 8.31 1a8vA1 GLY 18 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 1a8vA1 GLY 18 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 1a8vA1 GLU 19 H 0.01 0.69 -0.06 -0.55 8.60 8.69 1a8vA1 GLU 19 HA 0.01 0.28 0.63 -0.75 4.29 4.45 1a8vA1 GLU 19 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 1a8vA1 GLU 19 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1a8vA1 GLU 19 HG2 0.01 0.02 0.13 -0.04 2.34 2.45 1a8vA1 GLU 19 HG3 0.00 0.02 0.11 -0.04 2.34 2.43 1a8vA1 ASN 20 H 0.01 0.54 -0.23 -0.55 8.53 8.30 1a8vA1 ASN 20 HA 0.01 -0.01 0.39 -0.75 4.76 4.39 1a8vA1 ASN 20 HB2 0.01 0.03 0.16 -0.04 2.88 3.04 1a8vA1 ASN 20 HB3 0.01 0.11 0.15 -0.04 2.79 3.02 1a8vA1 ASN 20 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.91 1a8vA1 ASN 20 HD22 0.01 0.05 -0.13 -0.04 7.74 7.62 1a8vA1 MET 21 H 0.01 0.45 -0.21 -0.55 8.47 8.17 1a8vA1 MET 21 HA 0.02 0.06 0.62 -0.75 4.52 4.46 1a8vA1 MET 21 HB2 0.02 0.06 0.11 -0.04 2.15 2.30 1a8vA1 MET 21 HB3 0.03 -0.05 0.10 -0.04 2.03 2.07 1a8vA1 MET 21 HG2 0.03 -0.03 0.02 -0.04 2.63 2.61 1a8vA1 MET 21 HG3 0.01 0.11 0.02 -0.04 2.56 2.65 1a8vA1 MET 21 HE3 0.07 0.00 -0.00 -0.04 2.10 2.12 1a8vA1 GLY 22 H 0.01 0.46 -0.47 -0.55 8.43 7.89 1a8vA1 GLY 22 HA2 0.01 0.00 0.25 -0.51 4.01 3.77 1a8vA1 GLY 22 HA3 0.02 0.07 0.52 -0.51 4.01 4.11 1a8vA1 LEU 23 H 0.02 0.47 0.02 -0.55 8.37 8.33 1a8vA1 LEU 23 HA 0.02 0.07 0.58 -0.75 4.35 4.27 1a8vA1 LEU 23 HB2 0.02 0.07 -0.13 -0.04 1.64 1.55 1a8vA1 LEU 23 HB3 0.02 -0.07 -0.18 -0.04 1.64 1.37 1a8vA1 LEU 23 HG 0.03 0.06 -0.07 -0.04 1.64 1.62 1a8vA1 LEU 23 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 1a8vA1 LEU 23 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1a8vA1 GLU 24 H 0.01 0.17 0.12 -0.55 8.60 8.36 1a8vA1 GLU 24 HA 0.01 0.07 0.64 -0.75 4.29 4.26 1a8vA1 GLU 24 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 1a8vA1 GLU 24 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 1a8vA1 GLU 24 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1a8vA1 GLU 24 HG3 0.01 0.04 -0.24 -0.04 2.34 2.11 1a8vA1 ASN 25 H 0.01 0.17 0.16 -0.55 8.53 8.32 1a8vA1 ASN 25 HA 0.00 -0.12 0.36 -0.75 4.76 4.25 1a8vA1 ASN 25 HB2 0.00 0.11 -0.06 -0.04 2.88 2.90 1a8vA1 ASN 25 HB3 0.00 -0.07 0.03 -0.04 2.79 2.71 1a8vA1 ASN 25 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 1a8vA1 ASN 25 HD22 0.00 0.03 -0.05 -0.04 7.74 7.69 1a8vA1 LEU 26 H 0.00 0.16 -0.02 -0.55 8.37 7.97 1a8vA1 LEU 26 HA 0.00 0.13 0.43 -0.75 4.35 4.16 1a8vA1 LEU 26 HB2 0.00 -0.02 0.01 -0.04 1.64 1.59 1a8vA1 LEU 26 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.59 1a8vA1 LEU 26 HG 0.01 -0.00 -0.42 -0.04 1.64 1.18 1a8vA1 LEU 26 HD13 0.01 0.04 -0.12 -0.04 0.93 0.82 1a8vA1 LEU 26 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 1a8vA1 ALA 27 H -0.00 -0.01 -0.19 -0.55 8.40 7.66 1a8vA1 ALA 27 HA -0.01 0.09 0.33 -0.75 4.34 4.00 1a8vA1 ALA 27 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1a8vA1 ARG 28 H -0.00 0.16 -0.40 -0.55 8.46 7.67 1a8vA1 ARG 28 HA -0.01 0.15 0.73 -0.75 4.34 4.46 1a8vA1 ARG 28 HB2 -0.00 -0.04 0.01 -0.04 1.90 1.83 1a8vA1 ARG 28 HB3 -0.00 0.07 -0.07 -0.04 1.80 1.76 1a8vA1 ARG 28 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1a8vA1 ARG 28 HG3 -0.00 -0.00 0.21 -0.04 1.67 1.83 1a8vA1 ARG 28 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.20 1a8vA1 ARG 28 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 1a8vA1 MET 29 H -0.01 0.55 -0.27 -0.55 8.47 8.20 1a8vA1 MET 29 HA -0.01 0.10 0.94 -0.75 4.52 4.80 1a8vA1 MET 29 HB2 -0.01 0.10 0.05 -0.04 2.15 2.25 1a8vA1 MET 29 HB3 -0.02 -0.05 -0.02 -0.04 2.03 1.89 1a8vA1 MET 29 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.53 1a8vA1 MET 29 HG3 -0.00 -0.06 -0.15 -0.04 2.56 2.31 1a8vA1 MET 29 HE3 0.01 -0.03 -0.24 -0.04 2.10 1.80 1a8vA1 ARG 30 H -0.03 0.12 0.15 -0.55 8.46 8.15 1a8vA1 ARG 30 HA -0.03 0.12 0.54 -0.75 4.34 4.22 1a8vA1 ARG 30 HB2 -0.06 -0.14 0.03 -0.04 1.90 1.69 1a8vA1 ARG 30 HB3 -0.05 -0.01 0.11 -0.04 1.80 1.80 1a8vA1 ARG 30 HG2 -0.02 0.08 0.07 -0.04 1.67 1.76 1a8vA1 ARG 30 HG3 -0.03 0.03 0.11 -0.04 1.67 1.74 1a8vA1 ARG 30 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.18 1a8vA1 ARG 30 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.19 1a8vA1 LYS 31 H -0.05 0.18 0.18 -0.55 8.42 8.18 1a8vA1 LYS 31 HA -0.05 0.10 0.35 -0.75 4.32 3.96 1a8vA1 LYS 31 HB2 -0.04 0.03 0.20 -0.04 1.87 2.02 1a8vA1 LYS 31 HB3 -0.06 -0.04 0.20 -0.04 1.79 1.85 1a8vA1 LYS 31 HG2 -0.07 0.02 -0.11 -0.04 1.46 1.26 1a8vA1 LYS 31 HG3 -0.05 -0.03 0.08 -0.04 1.46 1.43 1a8vA1 LYS 31 HD2 -0.03 -0.11 0.08 -0.04 1.69 1.58 1a8vA1 LYS 31 HD3 -0.04 0.01 0.06 -0.04 1.68 1.67 1a8vA1 LYS 31 HE2 -0.04 0.10 0.08 -0.04 2.99 3.09 1a8vA1 LYS 31 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1a8vA1 GLN 32 H -0.12 0.09 -0.10 -0.55 8.47 7.80 1a8vA1 GLN 32 HA -0.28 0.09 0.30 -0.75 4.36 3.72 1a8vA1 GLN 32 HB2 -0.18 0.02 0.09 -0.04 2.15 2.04 1a8vA1 GLN 32 HB3 -0.22 -0.04 0.00 -0.04 2.02 1.73 1a8vA1 GLN 32 HG2 -1.01 0.01 -0.14 -0.04 2.40 1.22 1a8vA1 GLN 32 HG3 -0.39 0.04 -0.00 -0.04 2.39 2.00 1a8vA1 GLN 32 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.89 1a8vA1 GLN 32 HE22 -0.11 -0.05 -0.02 -0.04 7.69 7.47 1a8vA1 ASP 33 H -0.15 0.16 -0.34 -0.55 8.40 7.53 1a8vA1 ASP 33 HA -0.15 0.08 0.64 -0.75 4.63 4.45 1a8vA1 ASP 33 HB2 -0.04 0.07 0.06 -0.04 2.71 2.76 1a8vA1 ASP 33 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 1a8vA1 ILE 34 H -0.06 0.48 -0.07 -0.55 8.25 8.05 1a8vA1 ILE 34 HA 0.01 0.04 0.56 -0.75 4.18 4.03 1a8vA1 ILE 34 HB -0.03 0.08 0.04 -0.04 1.89 1.94 1a8vA1 ILE 34 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.37 1a8vA1 ILE 34 HG13 -0.03 0.13 -0.16 -0.04 1.21 1.11 1a8vA1 ILE 34 HG23 -0.00 -0.03 -0.27 -0.04 0.93 0.59 1a8vA1 ILE 34 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.72 1a8vA1 ILE 35 H -0.08 0.51 -0.14 -0.55 8.25 7.99 1a8vA1 ILE 35 HA 0.01 0.01 0.48 -0.75 4.18 3.93 1a8vA1 ILE 35 HB -0.17 0.14 0.14 -0.04 1.89 1.95 1a8vA1 ILE 35 HG12 -0.04 -0.03 -0.07 -0.04 1.49 1.31 1a8vA1 ILE 35 HG13 -0.06 0.03 0.01 -0.04 1.21 1.15 1a8vA1 ILE 35 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1a8vA1 ILE 35 HD13 -0.09 0.00 -0.18 -0.04 0.88 0.57 1a8vA1 PHE 36 H 0.01 0.48 -0.11 -0.55 8.34 8.17 1a8vA1 PHE 36 HA 0.12 0.00 0.42 -0.75 4.62 4.41 1a8vA1 PHE 36 HB2 0.06 0.04 0.18 -0.04 3.15 3.39 1a8vA1 PHE 36 HB3 0.15 -0.00 -0.05 -0.04 3.06 3.11 1a8vA1 PHE 36 HD2 -0.00 -0.06 -0.05 -0.04 7.28 7.13 1a8vA1 PHE 36 HE2 -0.08 -0.01 -0.02 -0.04 7.38 7.23 1a8vA1 PHE 36 HZ 0.05 0.08 -0.21 -0.04 7.32 7.20 1a8vA1 ALA 37 H 0.17 0.51 -0.17 -0.55 8.40 8.37 1a8vA1 ALA 37 HA 0.11 0.01 0.53 -0.75 4.34 4.24 1a8vA1 ALA 37 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 1a8vA1 ILE 38 H 0.08 0.55 -0.18 -0.55 8.25 8.15 1a8vA1 ILE 38 HA 0.06 0.04 0.55 -0.75 4.18 4.09 1a8vA1 ILE 38 HB 0.04 0.10 0.13 -0.04 1.89 2.13 1a8vA1 ILE 38 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.40 1a8vA1 ILE 38 HG13 0.03 0.01 0.03 -0.04 1.21 1.25 1a8vA1 ILE 38 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1a8vA1 ILE 38 HD13 0.00 0.01 -0.07 -0.04 0.88 0.79 1a8vA1 LEU 39 H 0.15 0.57 -0.05 -0.55 8.37 8.49 1a8vA1 LEU 39 HA 0.17 0.02 0.46 -0.75 4.35 4.25 1a8vA1 LEU 39 HB2 0.29 0.07 0.11 -0.04 1.64 2.07 1a8vA1 LEU 39 HB3 0.27 -0.02 -0.07 -0.04 1.64 1.78 1a8vA1 LEU 39 HG 0.08 0.15 0.04 -0.04 1.64 1.87 1a8vA1 LEU 39 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 1a8vA1 LEU 39 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1a8vA1 LYS 40 H 0.17 0.66 -0.15 -0.55 8.42 8.55 1a8vA1 LYS 40 HA 0.04 0.02 0.46 -0.75 4.32 4.09 1a8vA1 LYS 40 HB2 0.08 0.09 0.17 -0.04 1.87 2.17 1a8vA1 LYS 40 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.71 1a8vA1 LYS 40 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.34 1a8vA1 LYS 40 HG3 0.10 0.01 0.08 -0.04 1.46 1.61 1a8vA1 LYS 40 HD2 0.09 0.01 -0.15 -0.04 1.69 1.60 1a8vA1 LYS 40 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1a8vA1 LYS 40 HE2 -0.15 0.05 -0.03 -0.04 2.99 2.82 1a8vA1 LYS 40 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.78 1a8vA1 GLN 41 H 0.09 0.41 -0.26 -0.55 8.47 8.16 1a8vA1 GLN 41 HA 0.04 0.02 0.44 -0.75 4.36 4.10 1a8vA1 GLN 41 HB2 0.05 0.02 0.13 -0.04 2.15 2.31 1a8vA1 GLN 41 HB3 0.08 0.07 0.19 -0.04 2.02 2.32 1a8vA1 GLN 41 HG2 0.05 0.02 -0.03 -0.04 2.40 2.39 1a8vA1 GLN 41 HG3 0.06 -0.02 -0.15 -0.04 2.39 2.25 1a8vA1 GLN 41 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 1a8vA1 GLN 41 HE22 0.04 -0.01 0.02 -0.04 7.69 7.69 1a8vA1 HIS 42 H 0.18 0.59 -0.10 -0.55 8.41 8.53 1a8vA1 HIS 42 HA 0.03 -0.01 0.40 -0.75 4.63 4.30 1a8vA1 HIS 42 HB2 0.03 0.02 0.12 -0.04 3.26 3.40 1a8vA1 HIS 42 HB3 0.04 0.05 0.15 -0.04 3.20 3.39 1a8vA1 HIS 42 HD2 -0.00 -0.02 -0.09 -0.04 6.97 6.81 1a8vA1 HIS 42 HE1 0.15 -0.02 -0.01 -0.04 7.75 7.83 1a8vA1 ALA 43 H 0.05 0.60 -0.27 -0.55 8.40 8.24 1a8vA1 ALA 43 HA -0.14 0.07 0.35 -0.75 4.34 3.87 1a8vA1 ALA 43 HB3 -0.02 0.00 0.12 -0.04 1.41 1.48 1a8vA1 LYS 44 H -0.01 0.42 -0.33 -0.55 8.42 7.95 1a8vA1 LYS 44 HA -0.03 -0.01 0.32 -0.75 4.32 3.85 1a8vA1 LYS 44 HB2 0.01 0.29 0.18 -0.04 1.87 2.31 1a8vA1 LYS 44 HB3 -0.00 -0.08 0.10 -0.04 1.79 1.76 1a8vA1 LYS 44 HG2 -0.01 -0.09 0.06 -0.04 1.46 1.37 1a8vA1 LYS 44 HG3 -0.01 0.09 0.09 -0.04 1.46 1.58 1a8vA1 LYS 44 HD2 0.02 0.06 0.12 -0.04 1.69 1.84 1a8vA1 LYS 44 HD3 0.01 -0.05 0.05 -0.04 1.68 1.65 1a8vA1 LYS 44 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 1a8vA1 LYS 44 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1a8vA1 SER 45 H -0.05 0.42 -0.29 -0.55 8.46 7.99 1a8vA1 SER 45 HA -0.01 0.08 0.56 -0.75 4.49 4.36 1a8vA1 SER 45 HB2 0.00 -0.07 0.16 -0.04 3.95 4.01 1a8vA1 SER 45 HB3 0.02 0.00 0.12 -0.04 3.93 4.02 1a8vA1 GLY 46 H -0.07 0.60 -0.22 -0.55 8.43 8.20 1a8vA1 GLY 46 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 1a8vA1 GLY 46 HA3 -0.04 0.09 0.78 -0.51 4.01 4.33 1a8vA1 GLU 47 H -0.15 0.09 -0.21 -0.55 8.60 7.79 1a8vA1 GLU 47 HA -0.05 0.02 0.40 -0.75 4.29 3.90 1a8vA1 GLU 47 HB2 -0.17 -0.02 0.01 -0.04 2.09 1.86 1a8vA1 GLU 47 HB3 -0.51 0.01 -0.14 -0.04 1.99 1.31 1a8vA1 GLU 47 HG2 0.18 -0.10 -0.02 -0.04 2.34 2.36 1a8vA1 GLU 47 HG3 0.07 0.26 -0.12 -0.04 2.34 2.50 1a8vA1 ASP 48 H -0.01 0.10 0.19 -0.55 8.40 8.12 1a8vA1 ASP 48 HA -0.16 0.09 0.40 -0.75 4.63 4.20 1a8vA1 ASP 48 HB2 0.03 0.03 0.16 -0.04 2.71 2.89 1a8vA1 ASP 48 HB3 -0.41 -0.02 -0.00 -0.04 2.70 2.23 1a8vA1 ILE 49 H -0.26 0.26 0.34 -0.55 8.25 8.05 1a8vA1 ILE 49 HA 0.01 0.25 0.97 -0.75 4.18 4.66 1a8vA1 ILE 49 HB 0.05 -0.06 0.04 -0.04 1.89 1.87 1a8vA1 ILE 49 HG12 -0.07 -0.01 0.20 -0.04 1.49 1.57 1a8vA1 ILE 49 HG13 0.08 -0.10 -0.13 -0.04 1.21 1.02 1a8vA1 ILE 49 HG23 0.10 0.01 -0.17 -0.04 0.93 0.83 1a8vA1 ILE 49 HD13 -0.04 0.03 0.09 -0.04 0.88 0.91 1a8vA1 PHE 50 H 0.19 0.56 0.37 -0.55 8.34 8.91 1a8vA1 PHE 50 HA 0.03 0.25 1.19 -0.75 4.62 5.33 1a8vA1 PHE 50 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 1a8vA1 PHE 50 HB3 0.01 -0.01 0.09 -0.04 3.06 3.11 1a8vA1 PHE 50 HD2 0.02 0.09 -0.23 -0.04 7.28 7.13 1a8vA1 PHE 50 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.27 1a8vA1 PHE 50 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.23 1a8vA1 GLY 51 H 0.21 0.65 0.44 -0.55 8.43 9.18 1a8vA1 GLY 51 HA2 0.07 -0.12 0.78 -0.51 4.01 4.24 1a8vA1 GLY 51 HA3 0.07 0.08 0.22 -0.51 4.01 3.87 1a8vA1 ASP 52 H 0.05 0.30 0.24 -0.55 8.40 8.44 1a8vA1 ASP 52 HA 0.05 0.32 0.76 -0.75 4.63 5.00 1a8vA1 ASP 52 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 1a8vA1 ASP 52 HB3 0.04 0.06 0.18 -0.04 2.70 2.93 1a8vA1 GLY 53 H 0.03 0.53 0.37 -0.55 8.43 8.81 1a8vA1 GLY 53 HA2 0.03 0.02 0.23 -0.51 4.01 3.78 1a8vA1 GLY 53 HA3 0.04 0.06 0.40 -0.51 4.01 4.00 1a8vA1 VAL 54 H 0.03 0.60 0.22 -0.55 8.24 8.54 1a8vA1 VAL 54 HA 0.02 0.26 0.84 -0.75 4.13 4.49 1a8vA1 VAL 54 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 1a8vA1 VAL 54 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 1a8vA1 VAL 54 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1a8vA1 LEU 55 H 0.01 0.75 0.24 -0.55 8.37 8.83 1a8vA1 LEU 55 HA 0.03 0.23 0.63 -0.75 4.35 4.49 1a8vA1 LEU 55 HB2 0.01 0.02 -0.03 -0.04 1.64 1.59 1a8vA1 LEU 55 HB3 0.00 -0.01 0.11 -0.04 1.64 1.71 1a8vA1 LEU 55 HG -0.01 -0.09 -0.58 -0.04 1.64 0.92 1a8vA1 LEU 55 HD13 -0.02 0.03 -0.27 -0.04 0.93 0.63 1a8vA1 LEU 55 HD23 -0.01 0.04 -0.36 -0.04 0.89 0.52 1a8vA1 GLU 56 H 0.04 0.67 0.36 -0.55 8.60 9.12 1a8vA1 GLU 56 HA -0.00 0.08 0.82 -0.75 4.29 4.44 1a8vA1 GLU 56 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 1a8vA1 GLU 56 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1a8vA1 GLU 56 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1a8vA1 GLU 56 HG3 0.02 0.04 -0.25 -0.04 2.34 2.11 1a8vA1 ILE 57 H -0.04 0.16 0.10 -0.55 8.25 7.92 1a8vA1 ILE 57 HA -0.14 0.15 0.68 -0.75 4.18 4.12 1a8vA1 ILE 57 HB -0.06 -0.05 0.08 -0.04 1.89 1.82 1a8vA1 ILE 57 HG12 -0.04 -0.13 -0.26 -0.04 1.49 1.02 1a8vA1 ILE 57 HG13 -0.04 0.09 -0.15 -0.04 1.21 1.07 1a8vA1 ILE 57 HG23 -0.10 0.06 -0.18 -0.04 0.93 0.67 1a8vA1 ILE 57 HD13 -0.06 0.03 -0.36 -0.04 0.88 0.45 1a8vA1 LEU 58 H -0.37 0.65 0.25 -0.55 8.37 8.35 1a8vA1 LEU 58 HA -0.15 0.18 0.76 -0.75 4.35 4.38 1a8vA1 LEU 58 HB2 -1.01 0.06 -0.01 -0.04 1.64 0.64 1a8vA1 LEU 58 HB3 -0.32 -0.12 0.06 -0.04 1.64 1.21 1a8vA1 LEU 58 HG -0.18 0.03 -0.18 -0.04 1.64 1.27 1a8vA1 LEU 58 HD13 0.04 0.01 -0.11 -0.04 0.93 0.83 1a8vA1 LEU 58 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 1a8vA1 GLN 59 H -0.11 0.14 0.15 -0.55 8.47 8.10 1a8vA1 GLN 59 HA -0.07 0.12 0.04 -0.75 4.36 3.70 1a8vA1 GLN 59 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.18 1a8vA1 GLN 59 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 1a8vA1 GLN 59 HG2 -0.02 0.03 0.05 -0.04 2.40 2.43 1a8vA1 GLN 59 HG3 -0.04 0.03 0.05 -0.04 2.39 2.39 1a8vA1 GLN 59 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1a8vA1 GLN 59 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 1a8vA1 ASP 60 H -0.14 0.02 -0.18 -0.55 8.40 7.56 1a8vA1 ASP 60 HA 0.02 0.15 0.44 -0.75 4.63 4.49 1a8vA1 ASP 60 HB2 0.20 -0.05 0.04 -0.04 2.71 2.86 1a8vA1 ASP 60 HB3 0.23 0.03 0.13 -0.04 2.70 3.04 1a8vA1 GLY 61 H -0.16 0.59 -0.34 -0.55 8.43 7.97 1a8vA1 GLY 61 HA2 -0.07 0.03 0.31 -0.51 4.01 3.77 1a8vA1 GLY 61 HA3 -0.01 0.12 0.69 -0.51 4.01 4.30 1a8vA1 PHE 62 H -0.15 -0.04 -0.32 -0.55 8.34 7.27 1a8vA1 PHE 62 HA -0.16 0.14 0.74 -0.75 4.62 4.58 1a8vA1 PHE 62 HB2 -0.37 0.15 0.19 -0.04 3.15 3.07 1a8vA1 PHE 62 HB3 -0.01 -0.02 0.05 -0.04 3.06 3.04 1a8vA1 PHE 62 HD2 -0.24 0.13 -0.17 -0.04 7.28 6.96 1a8vA1 PHE 62 HE2 -0.16 0.01 -0.12 -0.04 7.38 7.07 1a8vA1 PHE 62 HZ 0.10 0.01 -0.08 -0.04 7.32 7.31 1a8vA1 GLY 63 H -0.22 0.71 0.35 -0.55 8.43 8.72 1a8vA1 GLY 63 HA2 -0.24 0.11 0.97 -0.51 4.01 4.35 1a8vA1 GLY 63 HA3 -0.13 0.03 0.30 -0.51 4.01 3.70 1a8vA1 PHE 64 H 0.09 0.48 0.30 -0.55 8.34 8.66 1a8vA1 PHE 64 HA 0.04 0.33 0.56 -0.75 4.62 4.79 1a8vA1 PHE 64 HB2 0.02 -0.05 -0.01 -0.04 3.15 3.07 1a8vA1 PHE 64 HB3 0.03 0.05 -0.23 -0.04 3.06 2.87 1a8vA1 PHE 64 HD2 0.07 -0.02 -0.41 -0.04 7.28 6.88 1a8vA1 PHE 64 HE2 -0.08 0.00 -0.13 -0.04 7.38 7.13 1a8vA1 PHE 64 HZ -0.45 -0.02 -0.09 -0.04 7.32 6.72 1a8vA1 LEU 65 H 0.22 0.68 0.12 -0.55 8.37 8.84 1a8vA1 LEU 65 HA 0.08 0.16 0.55 -0.75 4.35 4.38 1a8vA1 LEU 65 HB2 0.11 -0.03 0.08 -0.04 1.64 1.77 1a8vA1 LEU 65 HB3 0.07 0.05 -0.17 -0.04 1.64 1.55 1a8vA1 LEU 65 HG 0.04 0.04 -0.29 -0.04 1.64 1.40 1a8vA1 LEU 65 HD13 0.03 -0.01 -0.34 -0.04 0.93 0.57 1a8vA1 LEU 65 HD23 0.05 -0.00 -0.30 -0.04 0.89 0.60 1a8vA1 ARG 66 H 0.06 0.73 0.19 -0.55 8.46 8.88 1a8vA1 ARG 66 HA 0.04 0.12 0.72 -0.75 4.34 4.46 1a8vA1 ARG 66 HB2 0.02 -0.01 -0.09 -0.04 1.90 1.78 1a8vA1 ARG 66 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1a8vA1 ARG 66 HG2 0.06 0.15 0.02 -0.04 1.67 1.87 1a8vA1 ARG 66 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.60 1a8vA1 ARG 66 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 1a8vA1 ARG 66 HD3 0.06 -0.05 -0.28 -0.04 3.22 2.91 1a8vA1 SER 67 H 0.02 0.18 -0.08 -0.55 8.46 8.03 1a8vA1 SER 67 HA 0.02 0.06 0.44 -0.75 4.49 4.25 1a8vA1 SER 67 HB2 0.01 0.01 -7.31 -0.04 3.95 -3.38 1a8vA1 SER 67 HB3 0.01 0.00 0.19 -0.04 3.93 4.09 1a8vA1 ALA 68 H 0.01 0.17 0.06 -0.55 8.40 8.09 1a8vA1 ALA 68 HA 0.01 0.28 0.78 -0.75 4.34 4.65 1a8vA1 ALA 68 HB3 0.01 0.01 0.02 -0.04 1.41 1.42 1a8vA1 ALA 74 HA -0.00 -0.09 0.26 -0.75 4.34 3.75 1a8vA1 ALA 74 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 1a8vA1 GLY 75 H -0.00 0.09 0.10 -0.55 8.43 8.07 1a8vA1 GLY 75 HA2 -0.09 0.03 0.35 -0.51 4.01 3.79 1a8vA1 GLY 75 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 1a8vA1 PRO 76 HA 0.30 0.10 0.33 -0.51 4.44 4.66 1a8vA1 PRO 76 HB2 0.14 0.01 0.03 -0.04 2.28 2.42 1a8vA1 PRO 76 HB3 0.14 0.06 0.12 -0.04 2.02 2.30 1a8vA1 PRO 76 HG2 0.04 0.01 0.03 -0.04 2.03 2.08 1a8vA1 PRO 76 HG3 0.08 0.04 0.06 -0.04 2.03 2.16 1a8vA1 PRO 76 HD2 0.05 0.10 -0.18 -0.04 3.68 3.61 1a8vA1 PRO 76 HD3 0.06 0.02 0.11 -0.04 3.65 3.80 1a8vA1 ASP 77 H 0.14 0.22 -0.41 -0.55 8.40 7.80 1a8vA1 ASP 77 HA 0.34 0.20 0.99 -0.75 4.63 5.40 1a8vA1 ASP 77 HB2 0.16 -0.05 0.13 -0.04 2.71 2.91 1a8vA1 ASP 77 HB3 0.20 -0.07 -0.04 -0.04 2.70 2.74 1a8vA1 ASP 78 H 0.10 0.57 -0.02 -0.55 8.40 8.50 1a8vA1 ASP 78 HA 0.08 0.16 0.71 -0.75 4.63 4.83 1a8vA1 ASP 78 HB2 -0.40 0.07 0.08 -0.04 2.71 2.42 1a8vA1 ASP 78 HB3 -0.08 -0.09 -0.10 -0.04 2.70 2.39 1a8vA1 ILE 79 H 0.21 0.34 0.19 -0.55 8.25 8.44 1a8vA1 ILE 79 HA 0.31 0.26 0.61 -0.75 4.18 4.61 1a8vA1 ILE 79 HB 0.14 -0.10 -0.02 -0.04 1.89 1.87 1a8vA1 ILE 79 HG12 0.16 0.01 -0.24 -0.04 1.49 1.37 1a8vA1 ILE 79 HG13 0.14 0.13 -0.25 -0.04 1.21 1.19 1a8vA1 ILE 79 HG23 0.14 0.00 -0.43 -0.04 0.93 0.60 1a8vA1 ILE 79 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 1a8vA1 TYR 80 H 0.40 0.65 0.23 -0.55 8.29 9.02 1a8vA1 TYR 80 HA -0.28 0.19 0.60 -0.75 4.56 4.31 1a8vA1 TYR 80 HB2 0.06 0.01 0.07 -0.04 3.06 3.16 1a8vA1 TYR 80 HB3 0.05 0.07 0.10 -0.04 2.98 3.15 1a8vA1 TYR 80 HD2 -0.43 0.01 -0.11 -0.04 7.15 6.57 1a8vA1 TYR 80 HE2 -0.64 -0.04 -0.09 -0.04 6.85 6.04 1a8vA1 VAL 81 H -0.80 0.59 0.28 -0.55 8.24 7.76 1a8vA1 VAL 81 HA -0.21 0.14 0.79 -0.75 4.13 4.10 1a8vA1 VAL 81 HB -0.19 -0.12 -0.02 -0.04 2.12 1.75 1a8vA1 VAL 81 HG13 -0.06 0.02 -0.21 -0.04 0.97 0.68 1a8vA1 VAL 81 HG23 -0.04 0.04 -0.37 -0.04 0.95 0.53 1a8vA1 SER 82 H -0.15 0.18 0.13 -0.55 8.46 8.07 1a8vA1 SER 82 HA -0.24 0.17 0.43 -0.75 4.49 4.09 1a8vA1 SER 82 HB2 0.06 0.05 0.05 -0.04 3.95 4.07 1a8vA1 SER 82 HB3 0.07 0.12 0.07 -0.04 3.93 4.15 1a8vA1 PRO 83 HA -0.00 0.29 0.37 -0.51 4.44 4.58 1a8vA1 PRO 83 HB2 0.03 -0.01 0.04 -0.04 2.28 2.29 1a8vA1 PRO 83 HB3 0.03 0.11 0.07 -0.04 2.02 2.18 1a8vA1 PRO 83 HG2 0.08 0.06 0.04 -0.04 2.03 2.18 1a8vA1 PRO 83 HG3 0.12 0.06 -0.22 -0.04 2.03 1.94 1a8vA1 PRO 83 HD2 0.08 0.08 0.18 -0.04 3.68 3.97 1a8vA1 PRO 83 HD3 0.12 0.12 0.24 -0.04 3.65 4.08 1a8vA1 SER 84 H 0.02 0.11 -0.18 -0.55 8.46 7.86 1a8vA1 SER 84 HA -0.01 0.12 0.36 -0.75 4.49 4.20 1a8vA1 SER 84 HB2 -0.00 0.06 -0.10 -0.04 3.95 3.86 1a8vA1 SER 84 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1a8vA1 GLN 85 H 0.04 0.10 -0.17 -0.55 8.47 7.89 1a8vA1 GLN 85 HA 0.22 0.09 0.56 -0.75 4.36 4.48 1a8vA1 GLN 85 HB2 0.05 0.03 0.03 -0.04 2.15 2.22 1a8vA1 GLN 85 HB3 0.17 0.00 -0.17 -0.04 2.02 1.99 1a8vA1 GLN 85 HG2 0.26 0.05 -0.03 -0.04 2.40 2.64 1a8vA1 GLN 85 HG3 0.13 -0.06 -0.00 -0.04 2.39 2.42 1a8vA1 GLN 85 HE21 0.04 0.58 -0.07 -0.04 6.97 7.47 1a8vA1 GLN 85 HE22 0.07 0.07 -0.11 -0.04 7.69 7.68 1a8vA1 ILE 86 H 0.02 0.44 -0.20 -0.55 8.25 7.96 1a8vA1 ILE 86 HA 0.05 -0.03 0.39 -0.75 4.18 3.83 1a8vA1 ILE 86 HB -0.01 0.15 0.12 -0.04 1.89 2.11 1a8vA1 ILE 86 HG12 -0.05 0.05 -0.22 -0.04 1.49 1.23 1a8vA1 ILE 86 HG13 -0.05 0.04 -0.21 -0.04 1.21 0.94 1a8vA1 ILE 86 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.76 1a8vA1 ILE 86 HD13 -0.02 -0.02 -0.22 -0.04 0.88 0.58 1a8vA1 ARG 87 H -0.01 0.48 -0.14 -0.55 8.46 8.24 1a8vA1 ARG 87 HA -0.02 0.08 0.31 -0.75 4.34 3.96 1a8vA1 ARG 87 HB2 -0.02 0.17 0.17 -0.04 1.90 2.18 1a8vA1 ARG 87 HB3 -0.04 -0.00 -0.01 -0.04 1.80 1.71 1a8vA1 ARG 87 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.64 1a8vA1 ARG 87 HG3 -0.02 -0.01 -0.00 -0.04 1.67 1.60 1a8vA1 ARG 87 HD2 -0.01 0.00 0.01 -0.04 3.22 3.17 1a8vA1 ARG 87 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1a8vA1 ARG 88 H -0.11 0.58 -0.04 -0.55 8.46 8.35 1a8vA1 ARG 88 HA -0.19 0.06 0.58 -0.75 4.34 4.03 1a8vA1 ARG 88 HB2 -0.26 0.08 0.19 -0.04 1.90 1.87 1a8vA1 ARG 88 HB3 -0.80 -0.01 0.10 -0.04 1.80 1.05 1a8vA1 ARG 88 HG2 -0.36 0.00 0.12 -0.04 1.67 1.40 1a8vA1 ARG 88 HG3 -0.27 -0.05 0.05 -0.04 1.67 1.36 1a8vA1 ARG 88 HD2 -0.68 -0.03 -0.03 -0.04 3.22 2.45 1a8vA1 ARG 88 HD3 -1.56 0.02 -0.14 -0.04 3.22 1.51 1a8vA1 PHE 89 H 0.01 0.42 -0.24 -0.55 8.34 7.97 1a8vA1 PHE 89 HA -0.00 0.19 0.78 -0.75 4.62 4.84 1a8vA1 PHE 89 HB2 -0.01 0.09 0.03 -0.04 3.15 3.22 1a8vA1 PHE 89 HB3 0.00 -0.05 0.09 -0.04 3.06 3.06 1a8vA1 PHE 89 HD2 -0.00 0.10 0.03 -0.04 7.28 7.36 1a8vA1 PHE 89 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1a8vA1 PHE 89 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1a8vA1 ASN 90 H 0.03 0.21 -0.40 -0.55 8.53 7.83 1a8vA1 ASN 90 HA 0.02 0.07 0.29 -0.75 4.76 4.38 1a8vA1 ASN 90 HB2 0.02 0.01 -0.19 -0.04 2.88 2.68 1a8vA1 ASN 90 HB3 0.05 0.12 0.15 -0.04 2.79 3.06 1a8vA1 ASN 90 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 1a8vA1 ASN 90 HD22 0.02 0.00 -0.00 -0.04 7.74 7.72 1a8vA1 LEU 91 H 0.06 0.37 0.03 -0.55 8.37 8.28 1a8vA1 LEU 91 HA 0.03 0.16 0.61 -0.75 4.35 4.40 1a8vA1 LEU 91 HB2 0.02 -0.08 -0.08 -0.04 1.64 1.47 1a8vA1 LEU 91 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.53 1a8vA1 LEU 91 HG 0.13 0.05 -0.14 -0.04 1.64 1.64 1a8vA1 LEU 91 HD13 0.04 -0.04 -0.23 -0.04 0.93 0.66 1a8vA1 LEU 91 HD23 0.04 0.03 -0.18 -0.04 0.89 0.74 1a8vA1 ARG 92 H 0.01 0.20 0.14 -0.55 8.46 8.26 1a8vA1 ARG 92 HA -0.00 0.16 0.81 -0.75 4.34 4.56 1a8vA1 ARG 92 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.81 1a8vA1 ARG 92 HB3 -0.00 0.04 -0.04 -0.04 1.80 1.75 1a8vA1 ARG 92 HG2 0.00 0.04 -0.19 -0.04 1.67 1.48 1a8vA1 ARG 92 HG3 0.01 0.12 -0.49 -0.04 1.67 1.26 1a8vA1 ARG 92 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1a8vA1 ARG 92 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.09 1a8vA1 THR 93 H -0.01 0.13 0.09 -0.55 8.28 7.95 1a8vA1 THR 93 HA -0.01 0.06 0.43 -0.75 4.39 4.12 1a8vA1 THR 93 HB -0.01 0.01 0.15 -0.04 4.32 4.44 1a8vA1 THR 93 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 1a8vA1 GLY 94 H 0.00 0.84 0.42 -0.55 8.43 9.15 1a8vA1 GLY 94 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1a8vA1 GLY 94 HA3 0.00 0.10 0.58 -0.51 4.01 4.18 1a8vA1 ASP 95 H 0.00 0.44 -0.00 -0.55 8.40 8.30 1a8vA1 ASP 95 HA 0.00 0.08 0.46 -0.75 4.63 4.42 1a8vA1 ASP 95 HB2 0.01 -0.08 0.02 -0.04 2.71 2.62 1a8vA1 ASP 95 HB3 0.01 0.08 -0.16 -0.04 2.70 2.58 1a8vA1 THR 96 H 0.00 0.16 0.22 -0.55 8.28 8.12 1a8vA1 THR 96 HA 0.01 0.19 0.84 -0.75 4.39 4.68 1a8vA1 THR 96 HB 0.00 -0.02 0.20 -0.04 4.32 4.46 1a8vA1 THR 96 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1a8vA1 ILE 97 H 0.01 0.63 0.40 -0.55 8.25 8.74 1a8vA1 ILE 97 HA -0.00 0.16 0.95 -0.75 4.18 4.54 1a8vA1 ILE 97 HB 0.01 -0.01 -0.03 -0.04 1.89 1.82 1a8vA1 ILE 97 HG12 -0.00 0.08 -0.30 -0.04 1.49 1.23 1a8vA1 ILE 97 HG13 0.01 0.08 -0.33 -0.04 1.21 0.93 1a8vA1 ILE 97 HG23 -0.01 -0.01 -0.28 -0.04 0.93 0.59 1a8vA1 ILE 97 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 1a8vA1 SER 98 H 0.00 0.19 0.27 -0.55 8.46 8.37 1a8vA1 SER 98 HA 0.05 0.29 1.19 -0.75 4.49 5.27 1a8vA1 SER 98 HB2 0.01 -0.08 0.06 -0.04 3.95 3.90 1a8vA1 SER 98 HB3 0.04 0.12 0.08 -0.04 3.93 4.12 1a8vA1 GLY 99 H 0.14 0.59 0.39 -0.55 8.43 9.01 1a8vA1 GLY 99 HA2 0.14 -0.06 0.48 -0.51 4.01 4.06 1a8vA1 GLY 99 HA3 0.04 0.13 0.39 -0.51 4.01 4.06 1a8vA1 LYS 100 H 0.01 0.38 0.26 -0.55 8.42 8.51 1a8vA1 LYS 100 HA -0.52 0.24 0.82 -0.75 4.32 4.10 1a8vA1 LYS 100 HB2 -0.10 -0.12 0.23 -0.04 1.87 1.84 1a8vA1 LYS 100 HB3 -0.20 0.12 0.12 -0.04 1.79 1.79 1a8vA1 LYS 100 HG2 -0.73 0.05 0.06 -0.04 1.46 0.79 1a8vA1 LYS 100 HG3 -0.08 -0.04 0.04 -0.04 1.46 1.34 1a8vA1 LYS 100 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 1a8vA1 LYS 100 HD3 -0.15 0.04 0.03 -0.04 1.68 1.56 1a8vA1 LYS 100 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 1a8vA1 LYS 100 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1a8vA1 ILE 101 H -0.13 0.66 0.37 -0.55 8.25 8.60 1a8vA1 ILE 101 HA 0.03 0.11 1.02 -0.75 4.18 4.58 1a8vA1 ILE 101 HB 0.19 0.05 -0.05 -0.04 1.89 2.03 1a8vA1 ILE 101 HG12 0.02 0.01 -0.35 -0.04 1.49 1.14 1a8vA1 ILE 101 HG13 0.16 0.04 -0.38 -0.04 1.21 1.00 1a8vA1 ILE 101 HG23 0.07 -0.02 -0.31 -0.04 0.93 0.63 1a8vA1 ILE 101 HD13 0.01 -0.03 -0.24 -0.04 0.88 0.58 1a8vA1 ARG 102 H 0.07 0.57 0.29 -0.55 8.46 8.83 1a8vA1 ARG 102 HA 0.00 0.20 0.67 -0.75 4.34 4.46 1a8vA1 ARG 102 HB2 -0.07 0.08 0.11 -0.04 1.90 1.98 1a8vA1 ARG 102 HB3 -0.03 -0.02 -0.07 -0.04 1.80 1.64 1a8vA1 ARG 102 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.53 1a8vA1 ARG 102 HG3 -0.06 0.00 -0.13 -0.04 1.67 1.44 1a8vA1 ARG 102 HD2 -0.06 0.08 -0.05 -0.04 3.22 3.15 1a8vA1 ARG 102 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1a8vA1 PRO 103 HA -1.74 0.03 0.59 -0.51 4.44 2.82 1a8vA1 PRO 103 HB2 -0.35 0.16 -0.08 -0.04 2.28 1.96 1a8vA1 PRO 103 HB3 -0.34 -0.03 0.04 -0.04 2.02 1.64 1a8vA1 PRO 103 HG2 -0.15 0.03 -0.05 -0.04 2.03 1.82 1a8vA1 PRO 103 HG3 -0.09 0.08 0.04 -0.04 2.03 2.01 1a8vA1 PRO 103 HD2 -0.08 0.10 0.21 -0.04 3.68 3.87 1a8vA1 PRO 103 HD3 -0.01 0.16 0.10 -0.04 3.65 3.85 1a8vA1 PRO 104 HA -0.21 0.03 0.34 -0.51 4.44 4.10 1a8vA1 PRO 104 HB2 -0.20 0.23 -0.25 -0.04 2.28 2.01 1a8vA1 PRO 104 HB3 -0.21 -0.08 -0.34 -0.04 2.02 1.34 1a8vA1 PRO 104 HG2 -0.32 0.02 -0.07 -0.04 2.03 1.62 1a8vA1 PRO 104 HG3 -0.36 0.04 -0.33 -0.04 2.03 1.34 1a8vA1 PRO 104 HD2 -1.04 0.05 0.13 -0.04 3.68 2.77 1a8vA1 PRO 104 HD3 -1.17 0.07 -0.07 -0.04 3.65 2.43 1a8vA1 LYS 105 H -0.12 0.04 0.08 -0.55 8.42 7.87 1a8vA1 LYS 105 HA -0.11 0.24 0.82 -0.75 4.32 4.52 1a8vA1 LYS 105 HB2 -0.07 -0.14 0.21 -0.04 1.87 1.83 1a8vA1 LYS 105 HB3 -0.08 0.07 0.08 -0.04 1.79 1.82 1a8vA1 LYS 105 HG2 -0.08 -0.09 0.03 -0.04 1.46 1.27 1a8vA1 LYS 105 HG3 -0.06 0.10 0.00 -0.04 1.46 1.45 1a8vA1 LYS 105 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1a8vA1 LYS 105 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 1a8vA1 LYS 105 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.86 1a8vA1 LYS 105 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 1a8vA1 GLU 106 H -0.06 0.11 0.11 -0.55 8.60 8.21 1a8vA1 GLU 106 HA -0.07 0.08 0.65 -0.75 4.29 4.20 1a8vA1 GLU 106 HB2 -0.04 -0.01 0.17 -0.04 2.09 2.16 1a8vA1 GLU 106 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 1a8vA1 GLU 106 HG2 -0.04 0.03 0.04 -0.04 2.34 2.33 1a8vA1 GLU 106 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 1a8vA1 GLY 107 H -0.06 0.21 0.15 -0.55 8.43 8.18 1a8vA1 GLY 107 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.76 1a8vA1 GLY 107 HA3 -0.06 0.16 0.64 -0.51 4.01 4.24 1a8vA1 GLU 108 H -0.09 0.41 -0.46 -0.55 8.60 7.92 1a8vA1 GLU 108 HA -0.10 0.10 0.68 -0.75 4.29 4.22 1a8vA1 GLU 108 HB2 -0.13 0.08 -0.02 -0.04 2.09 1.98 1a8vA1 GLU 108 HB3 -0.12 -0.07 0.08 -0.04 1.99 1.84 1a8vA1 GLU 108 HG2 -0.13 0.00 -0.10 -0.04 2.34 2.08 1a8vA1 GLU 108 HG3 -0.10 0.06 -0.24 -0.04 2.34 2.02 1a8vA1 ARG 109 H -0.07 0.04 0.19 -0.55 8.46 8.07 1a8vA1 ARG 109 HA -0.23 0.19 0.77 -0.75 4.34 4.31 1a8vA1 ARG 109 HB2 -0.10 -0.03 0.03 -0.04 1.90 1.76 1a8vA1 ARG 109 HB3 -0.45 -0.00 0.04 -0.04 1.80 1.34 1a8vA1 ARG 109 HG2 -0.11 0.04 -0.16 -0.04 1.67 1.40 1a8vA1 ARG 109 HG3 -0.08 0.00 -0.39 -0.04 1.67 1.16 1a8vA1 ARG 109 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.10 1a8vA1 ARG 109 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1a8vA1 TYR 110 H -0.01 0.01 0.13 -0.55 8.29 7.88 1a8vA1 TYR 110 HA 0.07 0.26 1.02 -0.75 4.56 5.15 1a8vA1 TYR 110 HB2 0.14 -0.14 0.08 -0.04 3.06 3.11 1a8vA1 TYR 110 HB3 0.30 0.21 0.16 -0.04 2.98 3.60 1a8vA1 TYR 110 HD2 0.09 0.06 -0.01 -0.04 7.15 7.26 1a8vA1 TYR 110 HE2 0.03 -0.04 -0.12 -0.04 6.85 6.68 1a8vA1 PHE 111 H 0.39 0.19 0.18 -0.55 8.34 8.54 1a8vA1 PHE 111 HA -0.03 0.19 0.68 -0.75 4.62 4.71 1a8vA1 PHE 111 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 1a8vA1 PHE 111 HB3 0.03 -0.03 -0.11 -0.04 3.06 2.90 1a8vA1 PHE 111 HD2 -0.23 0.02 -0.13 -0.04 7.28 6.90 1a8vA1 PHE 111 HE2 -0.66 0.00 -0.08 -0.04 7.38 6.60 1a8vA1 PHE 111 HZ -0.14 0.00 -0.00 -0.04 7.32 7.14 1a8vA1 ALA 112 H 0.09 0.59 0.24 -0.55 8.40 8.78 1a8vA1 ALA 112 HA 0.22 0.12 0.94 -0.75 4.34 4.86 1a8vA1 ALA 112 HB3 0.12 0.01 -0.06 -0.04 1.41 1.45 1a8vA1 LEU 113 H 0.09 0.60 0.17 -0.55 8.37 8.68 1a8vA1 LEU 113 HA 0.05 0.06 0.61 -0.75 4.35 4.32 1a8vA1 LEU 113 HB2 0.03 0.00 -0.11 -0.04 1.64 1.52 1a8vA1 LEU 113 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1a8vA1 LEU 113 HG -0.02 -0.01 -0.51 -0.04 1.64 1.05 1a8vA1 LEU 113 HD13 0.01 0.02 -0.32 -0.04 0.93 0.60 1a8vA1 LEU 113 HD23 -0.03 -0.03 -0.25 -0.04 0.89 0.54 1a8vA1 LEU 114 H -0.00 0.76 0.33 -0.55 8.37 8.91 1a8vA1 LEU 114 HA 0.01 0.11 0.61 -0.75 4.35 4.33 1a8vA1 LEU 114 HB2 -0.02 -0.01 -0.27 -0.04 1.64 1.30 1a8vA1 LEU 114 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.48 1a8vA1 LEU 114 HG -0.02 -0.03 -0.11 -0.04 1.64 1.44 1a8vA1 LEU 114 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1a8vA1 LEU 114 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 1a8vA1 LYS 115 H -0.03 0.40 0.25 -0.55 8.42 8.48 1a8vA1 LYS 115 HA -0.07 0.17 0.87 -0.75 4.32 4.54 1a8vA1 LYS 115 HB2 -0.03 -0.12 -0.00 -0.04 1.87 1.68 1a8vA1 LYS 115 HB3 -0.05 0.14 -0.07 -0.04 1.79 1.78 1a8vA1 LYS 115 HG2 0.00 0.08 -0.09 -0.04 1.46 1.41 1a8vA1 LYS 115 HG3 -0.02 -0.07 -0.26 -0.04 1.46 1.08 1a8vA1 LYS 115 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1a8vA1 LYS 115 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1a8vA1 LYS 115 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1a8vA1 LYS 115 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1a8vA1 VAL 116 H -0.34 0.16 0.08 -0.55 8.24 7.59 1a8vA1 VAL 116 HA -0.10 0.06 0.36 -0.75 4.13 3.70 1a8vA1 VAL 116 HB -0.64 0.01 0.09 -0.04 2.12 1.54 1a8vA1 VAL 116 HG13 -0.17 0.00 -0.05 -0.04 0.97 0.71 1a8vA1 VAL 116 HG23 -0.14 -0.01 -0.13 -0.04 0.95 0.63 1a8vA1 ASN 117 H -0.04 0.57 0.44 -0.55 8.53 8.96 1a8vA1 ASN 117 HA -0.02 -0.00 0.48 -0.75 4.76 4.47 1a8vA1 ASN 117 HB2 -0.07 -0.04 -0.14 -0.04 2.88 2.59 1a8vA1 ASN 117 HB3 -0.06 0.21 0.03 -0.04 2.79 2.93 1a8vA1 ASN 117 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 1a8vA1 ASN 117 HD22 -0.01 0.03 0.04 -0.04 7.74 7.75 1a8vA1 GLU 118 H 0.07 0.28 -0.10 -0.55 8.60 8.30 1a8vA1 GLU 118 HA 0.06 0.34 0.42 -0.75 4.29 4.35 1a8vA1 GLU 118 HB2 0.41 -0.11 -0.07 -0.04 2.09 2.28 1a8vA1 GLU 118 HB3 0.45 0.04 0.01 -0.04 1.99 2.45 1a8vA1 GLU 118 HG2 0.16 -0.01 -0.05 -0.04 2.34 2.40 1a8vA1 GLU 118 HG3 0.08 0.23 -0.05 -0.04 2.34 2.57