============================================================================= 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. PHE 25 1.000 0.864 -11.545 -6.286 -99.200 -91.000 HIS 34 0.900 -11.333 -5.366 -9.117 -99.200 -91.000 TYR 36 0.840 -1.941 -4.113 -12.657 -99.200 -91.000 TYR 39 0.840 -3.067 -4.912 -5.130 -99.200 -91.000 TYR 49 0.840 2.682 8.566 4.810 -99.200 -91.000 HIS 51 0.900 8.616 4.640 5.690 -99.200 -91.000 PHE 76 1.000 2.293 -4.578 3.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bnpA45 MET 1 HA 0.01 -0.05 0.22 -0.75 4.52 3.94 1bnpA45 MET 1 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 1bnpA45 MET 1 HB3 0.01 -0.08 0.06 -0.04 2.03 1.97 1bnpA45 MET 1 HG2 0.01 -0.04 0.08 -0.04 2.63 2.63 1bnpA45 MET 1 HG3 0.01 0.11 0.07 -0.04 2.56 2.71 1bnpA45 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 1bnpA45 SER 2 H 0.01 0.13 0.11 -0.55 8.46 8.16 1bnpA45 SER 2 HA 0.01 0.00 0.46 -0.75 4.49 4.21 1bnpA45 SER 2 HB2 0.01 -0.11 0.07 -0.04 3.95 3.87 1bnpA45 SER 2 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 1bnpA45 LYS 3 H 0.00 0.05 0.16 -0.55 8.42 8.08 1bnpA45 LYS 3 HA 0.00 0.11 0.52 -0.75 4.32 4.20 1bnpA45 LYS 3 HB2 0.00 -0.05 0.20 -0.04 1.87 1.98 1bnpA45 LYS 3 HB3 0.00 0.19 -0.14 -0.04 1.79 1.80 1bnpA45 LYS 3 HG2 0.00 0.13 -0.09 -0.04 1.46 1.47 1bnpA45 LYS 3 HG3 0.00 -0.04 -0.13 -0.04 1.46 1.26 1bnpA45 LYS 3 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1bnpA45 LYS 3 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 1bnpA45 LYS 3 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1bnpA45 LYS 3 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1bnpA45 ARG 4 H 0.00 0.11 0.04 -0.55 8.46 8.06 1bnpA45 ARG 4 HA 0.00 0.24 0.89 -0.75 4.34 4.72 1bnpA45 ARG 4 HB2 0.00 -0.08 0.05 -0.04 1.90 1.83 1bnpA45 ARG 4 HB3 0.00 0.13 0.17 -0.04 1.80 2.07 1bnpA45 ARG 4 HG2 0.00 -0.00 0.15 -0.04 1.67 1.77 1bnpA45 ARG 4 HG3 0.00 0.04 0.13 -0.04 1.67 1.80 1bnpA45 ARG 4 HD2 0.00 -0.03 0.02 -0.04 3.22 3.18 1bnpA45 ARG 4 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 1bnpA45 LYS 5 H 0.00 0.09 -0.31 -0.55 8.42 7.65 1bnpA45 LYS 5 HA 0.00 0.01 0.31 -0.75 4.32 3.88 1bnpA45 LYS 5 HB2 0.00 0.13 -0.33 -0.04 1.87 1.63 1bnpA45 LYS 5 HB3 0.00 -0.01 0.15 -0.04 1.79 1.89 1bnpA45 LYS 5 HG2 0.00 0.00 -0.00 -0.04 1.46 1.42 1bnpA45 LYS 5 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1bnpA45 LYS 5 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1bnpA45 LYS 5 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1bnpA45 LYS 5 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 1bnpA45 LYS 5 HE3 0.00 0.01 -0.17 -0.04 2.99 2.79 1bnpA45 ALA 6 H 0.00 0.22 0.34 -0.55 8.40 8.42 1bnpA45 ALA 6 HA 0.00 0.08 0.49 -0.75 4.34 4.16 1bnpA45 ALA 6 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1bnpA45 PRO 7 HA 0.01 -0.04 0.37 -0.51 4.44 4.26 1bnpA45 PRO 7 HB2 0.01 0.10 0.10 -0.04 2.28 2.45 1bnpA45 PRO 7 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1bnpA45 PRO 7 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1bnpA45 PRO 7 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1bnpA45 PRO 7 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1bnpA45 PRO 7 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1bnpA45 GLN 8 H 0.01 0.07 0.28 -0.55 8.47 8.29 1bnpA45 GLN 8 HA 0.00 0.11 0.57 -0.75 4.36 4.29 1bnpA45 GLN 8 HB2 0.00 0.06 0.15 -0.04 2.15 2.33 1bnpA45 GLN 8 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1bnpA45 GLN 8 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 1bnpA45 GLN 8 HG3 0.00 -0.00 0.08 -0.04 2.39 2.43 1bnpA45 GLN 8 HE21 0.00 0.03 0.07 -0.04 6.97 7.04 1bnpA45 GLN 8 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1bnpA45 GLU 9 H 0.01 -0.06 0.01 -0.55 8.60 8.01 1bnpA45 GLU 9 HA 0.01 0.16 0.73 -0.75 4.29 4.43 1bnpA45 GLU 9 HB2 0.01 -0.05 0.09 -0.04 2.09 2.11 1bnpA45 GLU 9 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 1bnpA45 GLU 9 HG2 0.01 0.02 0.05 -0.04 2.34 2.37 1bnpA45 GLU 9 HG3 0.01 -0.06 -0.07 -0.04 2.34 2.18 1bnpA45 THR 10 H 0.01 0.05 0.10 -0.55 8.28 7.90 1bnpA45 THR 10 HA 0.01 0.07 0.36 -0.75 4.39 4.08 1bnpA45 THR 10 HB 0.01 0.06 0.08 -0.04 4.32 4.43 1bnpA45 THR 10 HG23 0.01 -0.00 0.05 -0.04 1.22 1.23 1bnpA45 LEU 11 H 0.01 0.07 0.14 -0.55 8.37 8.05 1bnpA45 LEU 11 HA 0.02 0.10 0.67 -0.75 4.35 4.39 1bnpA45 LEU 11 HB2 0.01 -0.05 0.13 -0.04 1.64 1.70 1bnpA45 LEU 11 HB3 0.02 0.09 0.05 -0.04 1.64 1.77 1bnpA45 LEU 11 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 1bnpA45 LEU 11 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1bnpA45 LEU 11 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1bnpA45 ASN 12 H 0.04 0.11 0.14 -0.55 8.53 8.27 1bnpA45 ASN 12 HA 0.04 0.19 0.66 -0.75 4.76 4.90 1bnpA45 ASN 12 HB2 0.05 0.04 0.10 -0.04 2.88 3.03 1bnpA45 ASN 12 HB3 0.07 -0.23 0.17 -0.04 2.79 2.77 1bnpA45 ASN 12 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1bnpA45 ASN 12 HD22 0.03 0.05 -0.11 -0.04 7.74 7.67 1bnpA45 GLY 13 H 0.09 0.03 0.14 -0.55 8.43 8.14 1bnpA45 GLY 13 HA2 0.22 -0.15 0.38 -0.51 4.01 3.95 1bnpA45 GLY 13 HA3 0.01 0.36 0.91 -0.51 4.01 4.78 1bnpA45 GLY 14 H 0.11 0.08 0.11 -0.55 8.43 8.19 1bnpA45 GLY 14 HA2 -0.06 0.28 0.84 -0.51 4.01 4.56 1bnpA45 GLY 14 HA3 0.03 0.12 0.32 -0.51 4.01 3.97 1bnpA45 ILE 15 H 0.12 0.10 -0.13 -0.55 8.25 7.79 1bnpA45 ILE 15 HA 0.54 0.15 0.47 -0.75 4.18 4.58 1bnpA45 ILE 15 HB 0.23 -0.07 0.14 -0.04 1.89 2.15 1bnpA45 ILE 15 HG12 0.20 0.14 0.03 -0.04 1.49 1.83 1bnpA45 ILE 15 HG13 0.22 -0.18 0.12 -0.04 1.21 1.34 1bnpA45 ILE 15 HG23 0.22 0.03 -0.14 -0.04 0.93 1.00 1bnpA45 ILE 15 HD13 0.25 0.02 -0.18 -0.04 0.88 0.93 1bnpA45 THR 16 H 0.12 0.17 -0.02 -0.55 8.28 8.01 1bnpA45 THR 16 HA 0.08 0.03 0.35 -0.75 4.39 4.09 1bnpA45 THR 16 HB 0.10 -0.00 0.11 -0.04 4.32 4.49 1bnpA45 THR 16 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.10 1bnpA45 ASP 17 H -0.05 -0.02 -0.89 -0.55 8.40 6.89 1bnpA45 ASP 17 HA -0.06 0.15 0.46 -0.75 4.63 4.43 1bnpA45 ASP 17 HB2 -0.09 0.00 0.01 -0.04 2.71 2.59 1bnpA45 ASP 17 HB3 -0.15 -0.01 0.09 -0.04 2.70 2.59 1bnpA45 MET 18 H -0.36 0.39 0.06 -0.55 8.47 8.02 1bnpA45 MET 18 HA -0.29 0.05 0.39 -0.75 4.52 3.93 1bnpA45 MET 18 HB2 -1.05 0.08 0.20 -0.04 2.15 1.34 1bnpA45 MET 18 HB3 -2.26 0.01 0.03 -0.04 2.03 -0.23 1bnpA45 MET 18 HG2 -0.57 0.01 0.04 -0.04 2.63 2.07 1bnpA45 MET 18 HG3 -0.33 -0.07 0.14 -0.04 2.56 2.26 1bnpA45 MET 18 HE3 -0.05 0.01 0.02 -0.04 2.10 2.04 1bnpA45 LEU 19 H -0.13 0.34 -0.69 -0.55 8.37 7.34 1bnpA45 LEU 19 HA 0.03 0.04 0.56 -0.75 4.35 4.22 1bnpA45 LEU 19 HB2 0.10 0.26 0.02 -0.04 1.64 1.97 1bnpA45 LEU 19 HB3 0.09 0.06 -0.03 -0.04 1.64 1.71 1bnpA45 LEU 19 HG 0.19 -0.05 0.08 -0.04 1.64 1.82 1bnpA45 LEU 19 HD13 0.35 0.02 -0.11 -0.04 0.93 1.15 1bnpA45 LEU 19 HD23 0.13 -0.04 -0.13 -0.04 0.89 0.82 1bnpA45 VAL 20 H -0.02 0.40 -0.16 -0.55 8.24 7.91 1bnpA45 VAL 20 HA 0.05 0.01 0.40 -0.75 4.13 3.84 1bnpA45 VAL 20 HB -0.01 0.16 0.19 -0.04 2.12 2.42 1bnpA45 VAL 20 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.93 1bnpA45 VAL 20 HG23 0.02 -0.05 0.10 -0.04 0.95 0.98 1bnpA45 GLU 21 H -0.05 0.22 -0.65 -0.55 8.60 7.57 1bnpA45 GLU 21 HA 0.03 0.10 0.43 -0.75 4.29 4.10 1bnpA45 GLU 21 HB2 -0.08 0.04 0.09 -0.04 2.09 2.10 1bnpA45 GLU 21 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 1bnpA45 GLU 21 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.24 1bnpA45 GLU 21 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 1bnpA45 LEU 22 H -0.06 0.38 -0.12 -0.55 8.37 8.02 1bnpA45 LEU 22 HA -0.13 0.05 0.38 -0.75 4.35 3.89 1bnpA45 LEU 22 HB2 -0.40 0.09 0.18 -0.04 1.64 1.47 1bnpA45 LEU 22 HB3 -0.74 0.01 0.04 -0.04 1.64 0.91 1bnpA45 LEU 22 HG -0.89 0.02 0.06 -0.04 1.64 0.79 1bnpA45 LEU 22 HD13 -1.29 -0.01 0.01 -0.04 0.93 -0.39 1bnpA45 LEU 22 HD23 -0.89 -0.01 -0.06 -0.04 0.89 -0.11 1bnpA45 ALA 23 H 0.06 0.34 -0.45 -0.55 8.40 7.80 1bnpA45 ALA 23 HA 0.33 0.00 0.44 -0.75 4.34 4.36 1bnpA45 ALA 23 HB3 0.16 0.01 -0.01 -0.04 1.41 1.52 1bnpA45 ASN 24 H 0.12 0.30 -0.48 -0.55 8.53 7.93 1bnpA45 ASN 24 HA 0.10 0.02 0.48 -0.75 4.76 4.61 1bnpA45 ASN 24 HB2 0.06 0.20 0.19 -0.04 2.88 3.29 1bnpA45 ASN 24 HB3 0.06 0.04 0.06 -0.04 2.79 2.91 1bnpA45 ASN 24 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1bnpA45 ASN 24 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1bnpA45 PHE 25 H 0.34 0.31 -0.77 -0.55 8.34 7.66 1bnpA45 PHE 25 HA -0.02 0.06 0.30 -0.75 4.62 4.19 1bnpA45 PHE 25 HB2 0.01 0.37 0.13 -0.04 3.15 3.61 1bnpA45 PHE 25 HB3 -0.03 -0.39 -0.03 -0.04 3.06 2.57 1bnpA45 PHE 25 HD2 -0.04 0.01 0.01 -0.04 7.28 7.22 1bnpA45 PHE 25 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.25 1bnpA45 PHE 25 HZ -0.04 0.00 -0.01 -0.04 7.32 7.23 1bnpA45 GLU 26 H 0.12 0.19 -0.64 -0.55 8.60 7.72 1bnpA45 GLU 26 HA 0.00 -0.03 0.30 -0.75 4.29 3.81 1bnpA45 GLU 26 HB2 -0.00 -0.05 0.22 -0.04 2.09 2.21 1bnpA45 GLU 26 HB3 0.02 0.04 0.04 -0.04 1.99 2.06 1bnpA45 GLU 26 HG2 -0.02 0.21 -0.50 -0.04 2.34 1.99 1bnpA45 GLU 26 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.27 1bnpA45 LYS 27 H 0.06 -0.30 -0.57 -0.55 8.42 7.06 1bnpA45 LYS 27 HA -0.01 0.17 0.59 -0.75 4.32 4.31 1bnpA45 LYS 27 HB2 -0.05 0.25 -0.25 -0.04 1.87 1.78 1bnpA45 LYS 27 HB3 -0.02 -0.15 0.09 -0.04 1.79 1.67 1bnpA45 LYS 27 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 1bnpA45 LYS 27 HG3 -0.03 0.07 0.11 -0.04 1.46 1.57 1bnpA45 LYS 27 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1bnpA45 LYS 27 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.52 1bnpA45 LYS 27 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1bnpA45 LYS 27 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1bnpA45 ASN 28 H 0.15 0.24 0.06 -0.55 8.53 8.43 1bnpA45 ASN 28 HA 0.05 0.21 0.61 -0.75 4.76 4.88 1bnpA45 ASN 28 HB2 0.17 0.03 0.10 -0.04 2.88 3.15 1bnpA45 ASN 28 HB3 0.34 -0.00 0.07 -0.04 2.79 3.15 1bnpA45 ASN 28 HD21 0.11 -0.02 0.06 -0.04 7.03 7.14 1bnpA45 ASN 28 HD22 0.06 0.00 0.05 -0.04 7.74 7.82 1bnpA45 VAL 29 H 0.03 -0.12 -0.55 -0.55 8.24 7.06 1bnpA45 VAL 29 HA -0.06 0.10 0.62 -0.75 4.13 4.04 1bnpA45 VAL 29 HB 0.07 0.00 0.01 -0.04 2.12 2.16 1bnpA45 VAL 29 HG13 0.28 -0.02 -0.05 -0.04 0.97 1.14 1bnpA45 VAL 29 HG23 -0.13 0.01 -0.27 -0.04 0.95 0.52 1bnpA45 SER 30 H -0.12 -0.14 -0.02 -0.55 8.46 7.64 1bnpA45 SER 30 HA -1.14 0.03 0.41 -0.75 4.49 3.04 1bnpA45 SER 30 HB2 -0.10 0.10 0.04 -0.04 3.95 3.95 1bnpA45 SER 30 HB3 -0.07 -0.03 0.16 -0.04 3.93 3.95 1bnpA45 GLN 31 H -0.98 0.10 0.11 -0.55 8.47 7.15 1bnpA45 GLN 31 HA -0.08 0.08 0.36 -0.75 4.36 3.97 1bnpA45 GLN 31 HB2 -0.17 -0.02 -0.56 -0.04 2.15 1.37 1bnpA45 GLN 31 HB3 -0.06 -0.05 -0.03 -0.04 2.02 1.84 1bnpA45 GLN 31 HG2 -0.07 0.11 0.25 -0.04 2.40 2.65 1bnpA45 GLN 31 HG3 -0.06 -0.00 -0.02 -0.04 2.39 2.27 1bnpA45 GLN 31 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 1bnpA45 GLN 31 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 1bnpA45 ALA 32 H -0.04 0.10 0.08 -0.55 8.40 8.00 1bnpA45 ALA 32 HA 0.25 0.07 0.37 -0.75 4.34 4.27 1bnpA45 ALA 32 HB3 0.06 0.03 0.08 -0.04 1.41 1.55 1bnpA45 ILE 33 H 0.23 0.10 0.20 -0.55 8.25 8.23 1bnpA45 ILE 33 HA 0.02 0.23 0.71 -0.75 4.18 4.38 1bnpA45 ILE 33 HB 0.01 -0.10 0.12 -0.04 1.89 1.87 1bnpA45 ILE 33 HG12 -0.03 0.09 -0.03 -0.04 1.49 1.47 1bnpA45 ILE 33 HG13 -0.05 -0.15 0.04 -0.04 1.21 1.00 1bnpA45 ILE 33 HG23 -0.34 -0.04 0.13 -0.04 0.93 0.64 1bnpA45 ILE 33 HD13 -0.06 0.02 -0.04 -0.04 0.88 0.76 1bnpA45 HIS 34 H -0.22 0.20 0.20 -0.55 8.41 8.05 1bnpA45 HIS 34 HA -0.03 0.19 0.52 -0.75 4.63 4.56 1bnpA45 HIS 34 HB2 -0.03 0.05 0.04 -0.04 3.26 3.27 1bnpA45 HIS 34 HB3 -0.01 0.09 0.12 -0.04 3.20 3.36 1bnpA45 HIS 34 HD2 0.01 0.08 0.13 -0.04 6.97 7.14 1bnpA45 HIS 34 HE1 0.01 0.06 0.04 -0.04 7.75 7.81 1bnpA45 LYS 35 H -1.08 0.13 0.05 -0.55 8.42 6.97 1bnpA45 LYS 35 HA -0.18 0.10 0.42 -0.75 4.32 3.89 1bnpA45 LYS 35 HB2 -0.30 -0.00 0.11 -0.04 1.87 1.65 1bnpA45 LYS 35 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.80 1bnpA45 LYS 35 HG2 0.05 -0.01 0.03 -0.04 1.46 1.50 1bnpA45 LYS 35 HG3 0.21 0.01 0.04 -0.04 1.46 1.68 1bnpA45 LYS 35 HD2 0.09 0.04 0.01 -0.04 1.69 1.79 1bnpA45 LYS 35 HD3 0.14 -0.01 0.00 -0.04 1.68 1.77 1bnpA45 LYS 35 HE2 0.17 0.01 0.02 -0.04 2.99 3.15 1bnpA45 LYS 35 HE3 0.09 0.04 0.01 -0.04 2.99 3.09 1bnpA45 TYR 36 H -0.10 -0.01 -0.69 -0.55 8.29 6.94 1bnpA45 TYR 36 HA -0.05 0.10 0.38 -0.75 4.56 4.23 1bnpA45 TYR 36 HB2 -0.05 0.09 0.13 -0.04 3.06 3.19 1bnpA45 TYR 36 HB3 -0.09 0.17 0.12 -0.04 2.98 3.13 1bnpA45 TYR 36 HD2 0.03 -0.08 0.01 -0.04 7.15 7.07 1bnpA45 TYR 36 HE2 0.03 0.15 -0.08 -0.04 6.85 6.91 1bnpA45 ASN 37 H -0.20 0.39 -0.25 -0.55 8.53 7.93 1bnpA45 ASN 37 HA -0.44 0.07 0.53 -0.75 4.76 4.17 1bnpA45 ASN 37 HB2 -0.21 0.07 0.10 -0.04 2.88 2.80 1bnpA45 ASN 37 HB3 -0.15 0.07 0.04 -0.04 2.79 2.72 1bnpA45 ASN 37 HD21 -0.30 0.00 -0.00 -0.04 7.03 6.69 1bnpA45 ASN 37 HD22 -0.15 0.04 0.00 -0.04 7.74 7.59 1bnpA45 ALA 38 H -0.49 0.28 -0.80 -0.55 8.40 6.83 1bnpA45 ALA 38 HA -0.18 0.13 0.60 -0.75 4.34 4.14 1bnpA45 ALA 38 HB3 -0.41 0.04 0.10 -0.04 1.41 1.10 1bnpA45 TYR 39 H -0.79 0.35 -0.10 -0.55 8.29 7.20 1bnpA45 TYR 39 HA 0.01 0.04 0.62 -0.75 4.56 4.47 1bnpA45 TYR 39 HB2 0.00 0.07 -0.02 -0.04 3.06 3.07 1bnpA45 TYR 39 HB3 0.01 0.08 0.14 -0.04 2.98 3.17 1bnpA45 TYR 39 HD2 0.02 -0.00 -0.08 -0.04 7.15 7.05 1bnpA45 TYR 39 HE2 -0.05 -0.06 -0.10 -0.04 6.85 6.60 1bnpA45 ARG 40 H -0.11 0.18 -0.20 -0.55 8.46 7.78 1bnpA45 ARG 40 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1bnpA45 ARG 40 HB2 -0.15 0.05 0.09 -0.04 1.90 1.84 1bnpA45 ARG 40 HB3 -0.19 0.02 0.06 -0.04 1.80 1.65 1bnpA45 ARG 40 HG2 -0.11 0.01 -0.03 -0.04 1.67 1.50 1bnpA45 ARG 40 HG3 -0.05 0.02 -0.08 -0.04 1.67 1.51 1bnpA45 ARG 40 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1bnpA45 ARG 40 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1bnpA45 LYS 41 H -0.09 0.21 -0.36 -0.55 8.42 7.62 1bnpA45 LYS 41 HA -0.04 0.12 0.52 -0.75 4.32 4.17 1bnpA45 LYS 41 HB2 -0.08 0.06 0.16 -0.04 1.87 1.97 1bnpA45 LYS 41 HB3 -0.07 0.02 0.18 -0.04 1.79 1.88 1bnpA45 LYS 41 HG2 -0.04 0.10 0.00 -0.04 1.46 1.48 1bnpA45 LYS 41 HG3 -0.03 -0.02 0.08 -0.04 1.46 1.45 1bnpA45 LYS 41 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 1bnpA45 LYS 41 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.61 1bnpA45 LYS 41 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1bnpA45 LYS 41 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 1bnpA45 ALA 42 H -0.02 0.34 -0.20 -0.55 8.40 7.97 1bnpA45 ALA 42 HA -0.00 0.04 0.00 -0.75 4.34 3.63 1bnpA45 ALA 42 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1bnpA45 ALA 43 H 0.06 0.43 -0.27 -0.55 8.40 8.07 1bnpA45 ALA 43 HA 0.08 -0.11 0.34 -0.75 4.34 3.90 1bnpA45 ALA 43 HB3 0.07 0.08 0.02 -0.04 1.41 1.54 1bnpA45 SER 44 H 0.02 0.21 -0.80 -0.55 8.46 7.34 1bnpA45 SER 44 HA 0.03 0.01 0.38 -0.75 4.49 4.15 1bnpA45 SER 44 HB2 0.00 0.14 0.18 -0.04 3.95 4.23 1bnpA45 SER 44 HB3 -0.00 0.19 0.16 -0.04 3.93 4.24 1bnpA45 VAL 45 H 0.02 0.36 -0.34 -0.55 8.24 7.73 1bnpA45 VAL 45 HA 0.02 0.14 0.67 -0.75 4.13 4.20 1bnpA45 VAL 45 HB -0.02 0.27 -0.00 -0.04 2.12 2.33 1bnpA45 VAL 45 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.76 1bnpA45 VAL 45 HG23 -0.09 -0.08 -0.22 -0.04 0.95 0.53 1bnpA45 ILE 46 H 0.06 0.34 -0.12 -0.55 8.25 7.97 1bnpA45 ILE 46 HA 0.22 0.09 0.49 -0.75 4.18 4.22 1bnpA45 ILE 46 HB 0.14 -0.06 0.13 -0.04 1.89 2.06 1bnpA45 ILE 46 HG12 0.05 0.35 -0.04 -0.04 1.49 1.82 1bnpA45 ILE 46 HG13 0.12 -0.12 -0.15 -0.04 1.21 1.02 1bnpA45 ILE 46 HG23 0.31 -0.07 -0.10 -0.04 0.93 1.03 1bnpA45 ILE 46 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.71 1bnpA45 ALA 47 H 0.12 0.34 0.09 -0.55 8.40 8.40 1bnpA45 ALA 47 HA 0.14 -0.06 0.32 -0.75 4.34 3.99 1bnpA45 ALA 47 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 1bnpA45 LYS 48 H 0.11 0.01 -0.95 -0.55 8.42 7.03 1bnpA45 LYS 48 HA 0.07 0.01 0.48 -0.75 4.32 4.12 1bnpA45 LYS 48 HB2 0.06 0.20 0.10 -0.04 1.87 2.20 1bnpA45 LYS 48 HB3 0.08 0.02 0.03 -0.04 1.79 1.89 1bnpA45 LYS 48 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 1bnpA45 LYS 48 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 1bnpA45 LYS 48 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1bnpA45 LYS 48 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 1bnpA45 LYS 48 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1bnpA45 LYS 48 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1bnpA45 TYR 49 H 0.26 0.21 -0.06 -0.55 8.29 8.15 1bnpA45 TYR 49 HA -0.00 0.09 0.62 -0.75 4.56 4.52 1bnpA45 TYR 49 HB2 -0.01 -0.05 0.14 -0.04 3.06 3.11 1bnpA45 TYR 49 HB3 0.01 0.18 0.24 -0.04 2.98 3.37 1bnpA45 TYR 49 HD2 0.01 0.09 0.08 -0.04 7.15 7.29 1bnpA45 TYR 49 HE2 0.02 -0.15 -0.10 -0.04 6.85 6.57 1bnpA45 PRO 50 HA -0.40 0.08 0.32 -0.51 4.44 3.92 1bnpA45 PRO 50 HB2 -0.56 0.08 0.15 -0.04 2.28 1.91 1bnpA45 PRO 50 HB3 -0.34 -0.01 0.15 -0.04 2.02 1.77 1bnpA45 PRO 50 HG2 -0.37 0.01 0.08 -0.04 2.03 1.71 1bnpA45 PRO 50 HG3 -0.20 0.01 0.10 -0.04 2.03 1.90 1bnpA45 PRO 50 HD2 -0.50 0.06 0.20 -0.04 3.68 3.40 1bnpA45 PRO 50 HD3 -0.12 0.14 0.22 -0.04 3.65 3.85 1bnpA45 HIS 51 H -0.35 0.40 -0.72 -0.55 8.41 7.20 1bnpA45 HIS 51 HA 0.26 -0.10 0.16 -0.75 4.63 4.20 1bnpA45 HIS 51 HB2 0.08 -0.48 0.11 -0.04 3.26 2.93 1bnpA45 HIS 51 HB3 0.06 0.08 -0.10 -0.04 3.20 3.19 1bnpA45 HIS 51 HD2 -0.03 0.11 -0.21 -0.04 6.97 6.81 1bnpA45 HIS 51 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 1bnpA45 LYS 52 H 0.31 -0.21 0.09 -0.55 8.42 8.07 1bnpA45 LYS 52 HA 0.16 -0.18 0.44 -0.75 4.32 3.98 1bnpA45 LYS 52 HB2 0.21 -0.02 -0.15 -0.04 1.87 1.87 1bnpA45 LYS 52 HB3 -0.05 0.34 0.12 -0.04 1.79 2.15 1bnpA45 LYS 52 HG2 0.05 0.08 -0.21 -0.04 1.46 1.35 1bnpA45 LYS 52 HG3 0.08 -0.11 -0.06 -0.04 1.46 1.33 1bnpA45 LYS 52 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 1bnpA45 LYS 52 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.58 1bnpA45 LYS 52 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 1bnpA45 LYS 52 HE3 0.04 0.04 -0.09 -0.04 2.99 2.93 1bnpA45 ILE 53 H 0.09 0.11 0.12 -0.55 8.25 8.02 1bnpA45 ILE 53 HA 0.11 0.20 0.82 -0.75 4.18 4.56 1bnpA45 ILE 53 HB 0.04 -0.18 -0.14 -0.04 1.89 1.56 1bnpA45 ILE 53 HG12 0.04 -0.06 -0.07 -0.04 1.49 1.36 1bnpA45 ILE 53 HG13 0.03 0.14 -0.06 -0.04 1.21 1.27 1bnpA45 ILE 53 HG23 0.11 0.02 -0.25 -0.04 0.93 0.76 1bnpA45 ILE 53 HD13 -0.04 0.03 -0.44 -0.04 0.88 0.40 1bnpA45 LYS 54 H 0.04 -0.05 0.10 -0.55 8.42 7.96 1bnpA45 LYS 54 HA 0.02 0.30 0.71 -0.75 4.32 4.60 1bnpA45 LYS 54 HB2 0.03 -0.17 0.20 -0.04 1.87 1.88 1bnpA45 LYS 54 HB3 0.01 0.05 0.03 -0.04 1.79 1.85 1bnpA45 LYS 54 HG2 0.02 0.04 -0.07 -0.04 1.46 1.41 1bnpA45 LYS 54 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1bnpA45 LYS 54 HD2 0.01 0.08 0.03 -0.04 1.69 1.77 1bnpA45 LYS 54 HD3 0.01 0.07 0.02 -0.04 1.68 1.74 1bnpA45 LYS 54 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1bnpA45 LYS 54 HE3 0.01 -0.11 0.01 -0.04 2.99 2.85 1bnpA45 SER 55 H 0.01 -0.23 0.17 -0.55 8.46 7.87 1bnpA45 SER 55 HA -0.00 0.38 0.92 -0.75 4.49 5.03 1bnpA45 SER 55 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 1bnpA45 SER 55 HB3 0.00 0.14 -0.03 -0.04 3.93 4.00 1bnpA45 GLY 56 H 0.00 -0.18 0.21 -0.55 8.43 7.92 1bnpA45 GLY 56 HA2 -0.01 0.06 0.27 -0.51 4.01 3.82 1bnpA45 GLY 56 HA3 -0.01 0.26 0.49 -0.51 4.01 4.24 1bnpA45 ALA 57 H -0.00 0.13 0.15 -0.55 8.40 8.13 1bnpA45 ALA 57 HA -0.01 0.14 0.41 -0.75 4.34 4.12 1bnpA45 ALA 57 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 1bnpA45 GLU 58 H 0.00 -0.13 -0.34 -0.55 8.60 7.59 1bnpA45 GLU 58 HA -0.01 0.14 0.39 -0.75 4.29 4.06 1bnpA45 GLU 58 HB2 0.04 -0.13 0.04 -0.04 2.09 2.00 1bnpA45 GLU 58 HB3 0.05 0.17 -0.03 -0.04 1.99 2.14 1bnpA45 GLU 58 HG2 0.03 -0.11 0.07 -0.04 2.34 2.29 1bnpA45 GLU 58 HG3 0.07 -0.09 0.11 -0.04 2.34 2.39 1bnpA45 ALA 59 H -0.02 0.21 -0.30 -0.55 8.40 7.74 1bnpA45 ALA 59 HA -0.09 0.07 0.40 -0.75 4.34 3.96 1bnpA45 ALA 59 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1bnpA45 LYS 60 H -0.03 0.14 -0.43 -0.55 8.42 7.54 1bnpA45 LYS 60 HA -0.03 0.10 0.43 -0.75 4.32 4.06 1bnpA45 LYS 60 HB2 -0.02 0.13 0.19 -0.04 1.87 2.12 1bnpA45 LYS 60 HB3 -0.02 0.01 -0.04 -0.04 1.79 1.69 1bnpA45 LYS 60 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.39 1bnpA45 LYS 60 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.27 1bnpA45 LYS 60 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.59 1bnpA45 LYS 60 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1bnpA45 LYS 60 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1bnpA45 LYS 60 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.81 1bnpA45 LYS 61 H -0.05 0.23 -0.14 -0.55 8.42 7.91 1bnpA45 LYS 61 HA -0.04 0.05 0.46 -0.75 4.32 4.04 1bnpA45 LYS 61 HB2 -0.04 -0.01 0.04 -0.04 1.87 1.82 1bnpA45 LYS 61 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.74 1bnpA45 LYS 61 HG2 -0.05 -0.02 0.22 -0.04 1.46 1.57 1bnpA45 LYS 61 HG3 -0.11 0.11 -0.03 -0.04 1.46 1.38 1bnpA45 LYS 61 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1bnpA45 LYS 61 HD3 -0.00 -0.09 0.01 -0.04 1.68 1.55 1bnpA45 LYS 61 HE2 0.03 -0.10 0.03 -0.04 2.99 2.91 1bnpA45 LYS 61 HE3 -0.10 0.06 -0.03 -0.04 2.99 2.88 1bnpA45 LEU 62 H -0.12 0.23 -0.29 -0.55 8.37 7.64 1bnpA45 LEU 62 HA -0.17 0.07 0.37 -0.75 4.35 3.86 1bnpA45 LEU 62 HB2 -0.16 0.03 0.16 -0.04 1.64 1.63 1bnpA45 LEU 62 HB3 -0.21 -0.04 -0.12 -0.04 1.64 1.24 1bnpA45 LEU 62 HG -0.38 0.12 0.06 -0.04 1.64 1.40 1bnpA45 LEU 62 HD13 -0.37 -0.08 -0.29 -0.04 0.93 0.15 1bnpA45 LEU 62 HD23 -1.29 0.02 -0.07 -0.04 0.89 -0.49 1bnpA45 PRO 63 HA -0.04 0.05 0.37 -0.51 4.44 4.32 1bnpA45 PRO 63 HB2 -0.02 -0.01 0.16 -0.04 2.28 2.36 1bnpA45 PRO 63 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1bnpA45 PRO 63 HG2 -0.02 -0.00 0.15 -0.04 2.03 2.11 1bnpA45 PRO 63 HG3 -0.03 0.03 0.14 -0.04 2.03 2.13 1bnpA45 PRO 63 HD2 -0.07 0.03 0.22 -0.04 3.68 3.81 1bnpA45 PRO 63 HD3 -0.06 0.36 0.36 -0.04 3.65 4.26 1bnpA45 GLY 64 H -0.04 0.28 0.15 -0.55 8.43 8.28 1bnpA45 GLY 64 HA2 -0.03 -0.05 0.25 -0.51 4.01 3.67 1bnpA45 GLY 64 HA3 -0.03 0.21 0.54 -0.51 4.01 4.22 1bnpA45 VAL 65 H -0.04 0.47 0.01 -0.55 8.24 8.13 1bnpA45 VAL 65 HA -0.01 -0.03 0.81 -0.75 4.13 4.15 1bnpA45 VAL 65 HB -0.03 0.21 0.18 -0.04 2.12 2.44 1bnpA45 VAL 65 HG13 0.02 -0.06 -0.02 -0.04 0.97 0.87 1bnpA45 VAL 65 HG23 -0.03 0.02 0.01 -0.04 0.95 0.90 1bnpA45 GLY 66 H -0.02 0.05 0.17 -0.55 8.43 8.09 1bnpA45 GLY 66 HA2 -0.02 0.29 0.63 -0.51 4.01 4.40 1bnpA45 GLY 66 HA3 -0.02 0.01 0.32 -0.51 4.01 3.81 1bnpA45 THR 67 H -0.01 0.21 0.07 -0.55 8.28 8.00 1bnpA45 THR 67 HA -0.01 0.10 0.58 -0.75 4.39 4.30 1bnpA45 THR 67 HB -0.01 0.02 0.25 -0.04 4.32 4.54 1bnpA45 THR 67 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1bnpA45 LYS 68 H 0.00 0.20 -0.01 -0.55 8.42 8.06 1bnpA45 LYS 68 HA 0.02 0.14 0.44 -0.75 4.32 4.17 1bnpA45 LYS 68 HB2 0.01 0.08 -0.50 -0.04 1.87 1.42 1bnpA45 LYS 68 HB3 0.02 -0.05 -0.07 -0.04 1.79 1.65 1bnpA45 LYS 68 HG2 0.02 0.07 0.16 -0.04 1.46 1.67 1bnpA45 LYS 68 HG3 0.03 0.01 0.01 -0.04 1.46 1.46 1bnpA45 LYS 68 HD2 0.07 -0.02 -0.07 -0.04 1.69 1.62 1bnpA45 LYS 68 HD3 0.06 -0.06 -0.17 -0.04 1.68 1.48 1bnpA45 LYS 68 HE2 0.05 0.04 0.02 -0.04 2.99 3.05 1bnpA45 LYS 68 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.01 1bnpA45 ILE 69 H 0.02 0.21 0.09 -0.55 8.25 8.02 1bnpA45 ILE 69 HA 0.11 0.15 0.57 -0.75 4.18 4.27 1bnpA45 ILE 69 HB 0.05 0.03 0.10 -0.04 1.89 2.03 1bnpA45 ILE 69 HG12 0.01 -0.08 0.06 -0.04 1.49 1.44 1bnpA45 ILE 69 HG13 0.01 0.32 -0.03 -0.04 1.21 1.47 1bnpA45 ILE 69 HG23 0.19 0.01 0.02 -0.04 0.93 1.11 1bnpA45 ILE 69 HD13 0.12 -0.00 -0.12 -0.04 0.88 0.84 1bnpA45 ALA 70 H 0.01 0.10 -0.08 -0.55 8.40 7.88 1bnpA45 ALA 70 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1bnpA45 ALA 70 HB3 -0.02 0.06 0.02 -0.04 1.41 1.44 1bnpA45 GLU 71 H -0.01 0.15 -0.59 -0.55 8.60 7.60 1bnpA45 GLU 71 HA -0.05 0.10 0.35 -0.75 4.29 3.94 1bnpA45 GLU 71 HB2 -0.01 0.01 0.04 -0.04 2.09 2.10 1bnpA45 GLU 71 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 1bnpA45 GLU 71 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1bnpA45 GLU 71 HG3 -0.02 0.00 0.00 -0.04 2.34 2.28 1bnpA45 LYS 72 H -0.02 0.25 -0.23 -0.55 8.42 7.86 1bnpA45 LYS 72 HA -0.11 0.08 0.46 -0.75 4.32 4.00 1bnpA45 LYS 72 HB2 0.07 0.00 0.17 -0.04 1.87 2.07 1bnpA45 LYS 72 HB3 0.17 0.03 0.01 -0.04 1.79 1.96 1bnpA45 LYS 72 HG2 0.26 0.03 -0.00 -0.04 1.46 1.70 1bnpA45 LYS 72 HG3 0.28 -0.03 0.09 -0.04 1.46 1.75 1bnpA45 LYS 72 HD2 0.06 0.03 0.02 -0.04 1.69 1.76 1bnpA45 LYS 72 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 1bnpA45 LYS 72 HE2 -0.10 0.01 0.03 -0.04 2.99 2.88 1bnpA45 LYS 72 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1bnpA45 ILE 73 H -0.14 0.37 -0.24 -0.55 8.25 7.69 1bnpA45 ILE 73 HA -0.60 -0.01 0.34 -0.75 4.18 3.15 1bnpA45 ILE 73 HB -0.07 0.19 0.07 -0.04 1.89 2.04 1bnpA45 ILE 73 HG12 0.16 -0.04 -0.05 -0.04 1.49 1.52 1bnpA45 ILE 73 HG13 0.03 0.20 -0.02 -0.04 1.21 1.38 1bnpA45 ILE 73 HG23 0.04 -0.04 -0.04 -0.04 0.93 0.84 1bnpA45 ILE 73 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.77 1bnpA45 ASP 74 H -0.26 0.32 -0.64 -0.55 8.40 7.28 1bnpA45 ASP 74 HA -0.14 0.09 0.42 -0.75 4.63 4.25 1bnpA45 ASP 74 HB2 -0.09 0.01 0.05 -0.04 2.71 2.64 1bnpA45 ASP 74 HB3 -0.10 0.07 -0.02 -0.04 2.70 2.60 1bnpA45 GLU 75 H -0.39 0.28 -0.20 -0.55 8.60 7.75 1bnpA45 GLU 75 HA -0.08 0.03 0.39 -0.75 4.29 3.89 1bnpA45 GLU 75 HB2 -0.25 0.17 0.27 -0.04 2.09 2.23 1bnpA45 GLU 75 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 1bnpA45 GLU 75 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1bnpA45 GLU 75 HG3 -0.08 0.10 0.05 -0.04 2.34 2.38 1bnpA45 PHE 76 H -1.07 0.31 -0.24 -0.55 8.34 6.79 1bnpA45 PHE 76 HA 0.01 0.14 0.64 -0.75 4.62 4.65 1bnpA45 PHE 76 HB2 0.01 -0.09 -0.14 -0.04 3.15 2.89 1bnpA45 PHE 76 HB3 0.01 0.02 0.09 -0.04 3.06 3.14 1bnpA45 PHE 76 HD2 0.01 -0.09 -0.17 -0.04 7.28 6.99 1bnpA45 PHE 76 HE2 0.01 -0.08 -0.01 -0.04 7.38 7.26 1bnpA45 PHE 76 HZ 0.01 -0.09 -0.30 -0.04 7.32 6.90 1bnpA45 LEU 77 H -0.17 0.22 -0.31 -0.55 8.37 7.56 1bnpA45 LEU 77 HA 0.06 0.06 0.55 -0.75 4.35 4.27 1bnpA45 LEU 77 HB2 -0.06 0.26 0.19 -0.04 1.64 2.00 1bnpA45 LEU 77 HB3 0.02 0.10 0.20 -0.04 1.64 1.92 1bnpA45 LEU 77 HG 0.09 -0.17 0.11 -0.04 1.64 1.63 1bnpA45 LEU 77 HD13 0.10 0.04 0.13 -0.04 0.93 1.15 1bnpA45 LEU 77 HD23 0.19 0.04 -0.14 -0.04 0.89 0.94 1bnpA45 ALA 78 H -0.01 0.03 -0.87 -0.55 8.40 7.01 1bnpA45 ALA 78 HA -0.01 0.12 0.69 -0.75 4.34 4.38 1bnpA45 ALA 78 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 1bnpA45 THR 79 H 0.02 0.04 0.04 -0.55 8.28 7.83 1bnpA45 THR 79 HA 0.02 0.23 0.81 -0.75 4.39 4.69 1bnpA45 THR 79 HB 0.02 -0.07 -0.02 -0.04 4.32 4.21 1bnpA45 THR 79 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1bnpA45 GLY 80 H 0.03 0.07 0.09 -0.55 8.43 8.07 1bnpA45 GLY 80 HA2 0.06 0.03 0.44 -0.51 4.01 4.03 1bnpA45 GLY 80 HA3 0.04 0.22 0.89 -0.51 4.01 4.65 1bnpA45 LYS 81 H 0.02 0.30 -0.25 -0.55 8.42 7.94 1bnpA45 LYS 81 HA 0.02 0.14 0.69 -0.75 4.32 4.41 1bnpA45 LYS 81 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 1bnpA45 LYS 81 HB3 0.02 0.10 -0.13 -0.04 1.79 1.73 1bnpA45 LYS 81 HG2 0.01 -0.04 0.02 -0.04 1.46 1.42 1bnpA45 LYS 81 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 1bnpA45 LYS 81 HD2 0.02 0.05 -0.22 -0.04 1.69 1.49 1bnpA45 LYS 81 HD3 0.02 0.06 -0.01 -0.04 1.68 1.70 1bnpA45 LYS 81 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1bnpA45 LYS 81 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1bnpA45 LEU 82 H 0.01 0.22 0.06 -0.55 8.37 8.12 1bnpA45 LEU 82 HA 0.01 0.16 0.81 -0.75 4.35 4.58 1bnpA45 LEU 82 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 1bnpA45 LEU 82 HB3 0.01 0.01 0.16 -0.04 1.64 1.77 1bnpA45 LEU 82 HG 0.01 -0.09 -0.29 -0.04 1.64 1.23 1bnpA45 LEU 82 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1bnpA45 LEU 82 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1bnpA45 ARG 83 H 0.01 0.14 -0.40 -0.55 8.46 7.65 1bnpA45 ARG 83 HA 0.01 -0.01 0.28 -0.75 4.34 3.86 1bnpA45 ARG 83 HB2 0.01 0.07 -0.52 -0.04 1.90 1.42 1bnpA45 ARG 83 HB3 0.00 0.05 0.12 -0.04 1.80 1.93 1bnpA45 ARG 83 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1bnpA45 ARG 83 HG3 0.00 -0.04 0.08 -0.04 1.67 1.67 1bnpA45 ARG 83 HD2 0.01 -0.06 -0.11 -0.04 3.22 3.02 1bnpA45 ARG 83 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 1bnpA45 LYS 84 H 0.00 0.04 0.15 -0.55 8.42 8.06 1bnpA45 LYS 84 HA 0.00 0.22 0.92 -0.75 4.32 4.71 1bnpA45 LYS 84 HB2 0.00 -0.08 0.15 -0.04 1.87 1.90 1bnpA45 LYS 84 HB3 0.00 0.02 0.00 -0.04 1.79 1.78 1bnpA45 LYS 84 HG2 0.00 0.04 -0.30 -0.04 1.46 1.16 1bnpA45 LYS 84 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.36 1bnpA45 LYS 84 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1bnpA45 LYS 84 HD3 0.00 0.05 0.06 -0.04 1.68 1.75 1bnpA45 LYS 84 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1bnpA45 LYS 84 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1bnpA45 LEU 85 H 0.00 -0.01 0.18 -0.55 8.37 8.00 1bnpA45 LEU 85 HA 0.00 0.26 0.88 -0.75 4.35 4.73 1bnpA45 LEU 85 HB2 0.00 -0.04 0.08 -0.04 1.64 1.63 1bnpA45 LEU 85 HB3 0.00 -0.01 0.17 -0.04 1.64 1.76 1bnpA45 LEU 85 HG 0.00 -0.06 -0.23 -0.04 1.64 1.31 1bnpA45 LEU 85 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 1bnpA45 LEU 85 HD23 0.00 0.04 0.05 -0.04 0.89 0.93 1bnpA45 GLU 86 H 0.00 0.29 0.21 -0.55 8.60 8.55 1bnpA45 GLU 86 HA 0.00 0.06 0.46 -0.75 4.29 4.06 1bnpA45 GLU 86 HB2 0.00 -0.09 0.07 -0.04 2.09 2.03 1bnpA45 GLU 86 HB3 0.00 0.20 -0.12 -0.04 1.99 2.03 1bnpA45 GLU 86 HG2 0.00 -0.07 -0.18 -0.04 2.34 2.05 1bnpA45 GLU 86 HG3 0.00 0.01 -0.23 -0.04 2.34 2.08 1bnpA45 LYS 87 H 0.00 0.12 0.05 -0.55 8.42 8.04 1bnpA45 LYS 87 HA 0.00 0.14 0.33 -0.75 4.32 4.04 1bnpA45 LYS 87 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 1bnpA45 LYS 87 HB3 0.00 0.15 -0.11 -0.04 1.79 1.80 1bnpA45 LYS 87 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 1bnpA45 LYS 87 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 1bnpA45 LYS 87 HD2 0.00 0.08 -0.29 -0.04 1.69 1.44 1bnpA45 LYS 87 HD3 0.00 -0.15 -0.29 -0.04 1.68 1.21 1bnpA45 LYS 87 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 1bnpA45 LYS 87 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92