============================================================================= 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 0.303 -11.442 -5.698 -99.200 -91.000 HIS 34 0.900 -10.428 -6.178 -11.156 -99.200 -91.000 TYR 36 0.840 -0.488 -4.561 -12.294 -99.200 -91.000 TYR 39 0.840 -3.055 -4.635 -5.756 -99.200 -91.000 TYR 49 0.840 1.456 9.406 4.809 -99.200 -91.000 HIS 51 0.900 8.220 2.949 3.975 -99.200 -91.000 PHE 76 1.000 2.155 -3.916 3.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bnpA5 MET 1 HA 0.00 -0.04 0.08 -0.75 4.52 3.81 1bnpA5 MET 1 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 1bnpA5 MET 1 HB3 0.00 0.00 0.07 -0.04 2.03 2.06 1bnpA5 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.63 1bnpA5 MET 1 HG3 0.00 0.03 0.08 -0.04 2.56 2.62 1bnpA5 MET 1 HE3 0.00 -0.00 -0.10 -0.04 2.10 1.96 1bnpA5 SER 2 H 0.00 0.09 0.09 -0.55 8.46 8.09 1bnpA5 SER 2 HA 0.00 0.19 0.92 -0.75 4.49 4.85 1bnpA5 SER 2 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 1bnpA5 SER 2 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 1bnpA5 LYS 3 H 0.00 0.11 0.17 -0.55 8.42 8.14 1bnpA5 LYS 3 HA 0.00 0.10 0.75 -0.75 4.32 4.41 1bnpA5 LYS 3 HB2 0.00 0.12 0.01 -0.04 1.87 1.96 1bnpA5 LYS 3 HB3 0.00 0.02 -0.13 -0.04 1.79 1.64 1bnpA5 LYS 3 HG2 0.00 -0.13 0.14 -0.04 1.46 1.42 1bnpA5 LYS 3 HG3 0.00 0.11 -0.06 -0.04 1.46 1.47 1bnpA5 LYS 3 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.54 1bnpA5 LYS 3 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1bnpA5 LYS 3 HE2 0.00 0.05 -0.04 -0.04 2.99 2.95 1bnpA5 LYS 3 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1bnpA5 ARG 4 H 0.00 0.11 0.08 -0.55 8.46 8.10 1bnpA5 ARG 4 HA 0.00 0.07 0.50 -0.75 4.34 4.15 1bnpA5 ARG 4 HB2 0.00 0.10 0.09 -0.04 1.90 2.05 1bnpA5 ARG 4 HB3 0.00 -0.16 0.12 -0.04 1.80 1.73 1bnpA5 ARG 4 HG2 0.00 -0.00 -0.04 -0.04 1.67 1.59 1bnpA5 ARG 4 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 1bnpA5 ARG 4 HD2 0.00 -0.07 0.08 -0.04 3.22 3.20 1bnpA5 ARG 4 HD3 0.00 0.02 0.04 -0.04 3.22 3.25 1bnpA5 LYS 5 H 0.00 0.07 0.16 -0.55 8.42 8.10 1bnpA5 LYS 5 HA 0.00 0.09 0.40 -0.75 4.32 4.05 1bnpA5 LYS 5 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1bnpA5 LYS 5 HB3 0.00 -0.00 0.14 -0.04 1.79 1.88 1bnpA5 LYS 5 HG2 0.00 -0.05 0.14 -0.04 1.46 1.51 1bnpA5 LYS 5 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 1bnpA5 LYS 5 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1bnpA5 LYS 5 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1bnpA5 LYS 5 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1bnpA5 LYS 5 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1bnpA5 ALA 6 H 0.00 -0.11 -0.29 -0.55 8.40 7.46 1bnpA5 ALA 6 HA 0.00 0.11 0.58 -0.75 4.34 4.27 1bnpA5 ALA 6 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 1bnpA5 PRO 7 HA 0.00 0.06 0.35 -0.51 4.44 4.34 1bnpA5 PRO 7 HB2 0.00 0.13 -0.03 -0.04 2.28 2.34 1bnpA5 PRO 7 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.10 1bnpA5 PRO 7 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1bnpA5 PRO 7 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1bnpA5 PRO 7 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1bnpA5 PRO 7 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 1bnpA5 GLN 8 H 0.00 0.05 0.15 -0.55 8.47 8.12 1bnpA5 GLN 8 HA 0.00 0.04 0.44 -0.75 4.36 4.09 1bnpA5 GLN 8 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 1bnpA5 GLN 8 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1bnpA5 GLN 8 HG2 0.00 -0.03 -0.14 -0.04 2.40 2.19 1bnpA5 GLN 8 HG3 0.00 0.02 0.07 -0.04 2.39 2.44 1bnpA5 GLN 8 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1bnpA5 GLN 8 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 1bnpA5 GLU 9 H 0.00 0.17 0.12 -0.55 8.60 8.35 1bnpA5 GLU 9 HA 0.00 0.12 0.78 -0.75 4.29 4.44 1bnpA5 GLU 9 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1bnpA5 GLU 9 HB3 0.00 -0.02 -0.05 -0.04 1.99 1.88 1bnpA5 GLU 9 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.26 1bnpA5 GLU 9 HG3 0.00 0.16 -0.61 -0.04 2.34 1.85 1bnpA5 THR 10 H 0.00 0.19 0.08 -0.55 8.28 8.01 1bnpA5 THR 10 HA 0.01 0.18 0.92 -0.75 4.39 4.75 1bnpA5 THR 10 HB 0.01 0.08 -0.11 -0.04 4.32 4.25 1bnpA5 THR 10 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 1bnpA5 LEU 11 H 0.01 0.17 0.10 -0.55 8.37 8.10 1bnpA5 LEU 11 HA 0.01 0.06 0.53 -0.75 4.35 4.19 1bnpA5 LEU 11 HB2 0.01 0.04 0.06 -0.04 1.64 1.71 1bnpA5 LEU 11 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 1bnpA5 LEU 11 HG 0.01 -0.01 0.24 -0.04 1.64 1.84 1bnpA5 LEU 11 HD13 0.02 0.00 0.07 -0.04 0.93 0.98 1bnpA5 LEU 11 HD23 0.01 -0.00 0.09 -0.04 0.89 0.95 1bnpA5 ASN 12 H 0.02 0.24 0.27 -0.55 8.53 8.51 1bnpA5 ASN 12 HA 0.02 0.22 0.74 -0.75 4.76 4.98 1bnpA5 ASN 12 HB2 0.01 0.07 -0.03 -0.04 2.88 2.88 1bnpA5 ASN 12 HB3 -0.01 -0.23 0.04 -0.04 2.79 2.55 1bnpA5 ASN 12 HD21 0.01 -0.03 -0.38 -0.04 7.03 6.60 1bnpA5 ASN 12 HD22 0.02 0.34 -0.36 -0.04 7.74 7.70 1bnpA5 GLY 13 H -0.04 0.01 0.08 -0.55 8.43 7.95 1bnpA5 GLY 13 HA2 0.01 -0.16 0.43 -0.51 4.01 3.78 1bnpA5 GLY 13 HA3 0.15 0.30 0.85 -0.51 4.01 4.79 1bnpA5 GLY 14 H -0.24 -0.06 0.19 -0.55 8.43 7.78 1bnpA5 GLY 14 HA2 -0.08 0.12 0.50 -0.51 4.01 4.05 1bnpA5 GLY 14 HA3 -0.17 0.19 0.32 -0.51 4.01 3.84 1bnpA5 ILE 15 H -0.26 0.05 0.20 -0.55 8.25 7.68 1bnpA5 ILE 15 HA -0.09 0.26 0.74 -0.75 4.18 4.34 1bnpA5 ILE 15 HB -0.01 -0.01 0.20 -0.04 1.89 2.02 1bnpA5 ILE 15 HG12 0.06 0.16 0.04 -0.04 1.49 1.71 1bnpA5 ILE 15 HG13 -0.45 -0.26 0.19 -0.04 1.21 0.65 1bnpA5 ILE 15 HG23 0.17 0.03 -0.07 -0.04 0.93 1.02 1bnpA5 ILE 15 HD13 -0.09 0.04 0.06 -0.04 0.88 0.85 1bnpA5 THR 16 H 0.41 0.17 0.10 -0.55 8.28 8.41 1bnpA5 THR 16 HA 0.08 0.09 0.43 -0.75 4.39 4.24 1bnpA5 THR 16 HB 0.11 0.07 0.06 -0.04 4.32 4.52 1bnpA5 THR 16 HG23 -0.06 -0.02 0.03 -0.04 1.22 1.14 1bnpA5 ASP 17 H 0.06 -0.04 -0.45 -0.55 8.40 7.42 1bnpA5 ASP 17 HA -0.02 0.19 0.50 -0.75 4.63 4.54 1bnpA5 ASP 17 HB2 -0.03 -0.10 -0.01 -0.04 2.71 2.52 1bnpA5 ASP 17 HB3 -0.05 0.10 -0.11 -0.04 2.70 2.59 1bnpA5 MET 18 H -0.29 0.10 -0.34 -0.55 8.47 7.40 1bnpA5 MET 18 HA -0.14 0.09 0.41 -0.75 4.52 4.13 1bnpA5 MET 18 HB2 -1.73 0.17 0.17 -0.04 2.15 0.72 1bnpA5 MET 18 HB3 -0.45 -0.03 0.10 -0.04 2.03 1.61 1bnpA5 MET 18 HG2 -0.39 -0.22 0.07 -0.04 2.63 2.04 1bnpA5 MET 18 HG3 -0.88 0.09 0.17 -0.04 2.56 1.90 1bnpA5 MET 18 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 1bnpA5 LEU 19 H -0.08 0.30 -0.52 -0.55 8.37 7.52 1bnpA5 LEU 19 HA 0.10 0.05 0.52 -0.75 4.35 4.28 1bnpA5 LEU 19 HB2 0.08 0.25 0.14 -0.04 1.64 2.06 1bnpA5 LEU 19 HB3 0.08 0.08 -0.00 -0.04 1.64 1.76 1bnpA5 LEU 19 HG 0.23 -0.00 -0.04 -0.04 1.64 1.78 1bnpA5 LEU 19 HD13 0.11 -0.05 -0.29 -0.04 0.93 0.66 1bnpA5 LEU 19 HD23 0.18 0.04 0.11 -0.04 0.89 1.19 1bnpA5 VAL 20 H 0.01 0.30 -0.28 -0.55 8.24 7.72 1bnpA5 VAL 20 HA 0.05 0.02 0.37 -0.75 4.13 3.82 1bnpA5 VAL 20 HB 0.01 0.13 0.14 -0.04 2.12 2.36 1bnpA5 VAL 20 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 1bnpA5 VAL 20 HG23 0.02 -0.04 0.10 -0.04 0.95 0.99 1bnpA5 GLU 21 H 0.01 0.15 -0.84 -0.55 8.60 7.37 1bnpA5 GLU 21 HA 0.07 0.08 0.41 -0.75 4.29 4.10 1bnpA5 GLU 21 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 1bnpA5 GLU 21 HB3 0.10 -0.02 -0.06 -0.04 1.99 1.97 1bnpA5 GLU 21 HG2 0.02 0.02 -0.04 -0.04 2.34 2.29 1bnpA5 GLU 21 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1bnpA5 LEU 22 H -0.01 0.38 -0.13 -0.55 8.37 8.06 1bnpA5 LEU 22 HA -0.20 0.03 0.40 -0.75 4.35 3.82 1bnpA5 LEU 22 HB2 -0.39 0.07 0.18 -0.04 1.64 1.46 1bnpA5 LEU 22 HB3 -0.81 0.02 0.04 -0.04 1.64 0.85 1bnpA5 LEU 22 HG -1.05 0.01 0.07 -0.04 1.64 0.63 1bnpA5 LEU 22 HD13 -1.18 -0.01 0.01 -0.04 0.93 -0.30 1bnpA5 LEU 22 HD23 -1.05 -0.01 -0.03 -0.04 0.89 -0.24 1bnpA5 ALA 23 H 0.06 0.28 -0.47 -0.55 8.40 7.72 1bnpA5 ALA 23 HA 0.49 0.02 0.49 -0.75 4.34 4.58 1bnpA5 ALA 23 HB3 0.13 0.00 0.03 -0.04 1.41 1.54 1bnpA5 ASN 24 H 0.15 0.31 -0.43 -0.55 8.53 8.02 1bnpA5 ASN 24 HA 0.13 0.04 0.51 -0.75 4.76 4.68 1bnpA5 ASN 24 HB2 0.08 0.04 0.11 -0.04 2.88 3.07 1bnpA5 ASN 24 HB3 0.10 0.07 0.10 -0.04 2.79 3.03 1bnpA5 ASN 24 HD21 0.06 -0.00 0.04 -0.04 7.03 7.09 1bnpA5 ASN 24 HD22 0.03 -0.04 0.03 -0.04 7.74 7.73 1bnpA5 PHE 25 H 0.35 0.28 -0.70 -0.55 8.34 7.71 1bnpA5 PHE 25 HA -0.01 0.00 0.32 -0.75 4.62 4.18 1bnpA5 PHE 25 HB2 0.01 0.42 0.22 -0.04 3.15 3.76 1bnpA5 PHE 25 HB3 -0.02 -0.46 0.05 -0.04 3.06 2.59 1bnpA5 PHE 25 HD2 -0.02 -0.03 0.07 -0.04 7.28 7.26 1bnpA5 PHE 25 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 1bnpA5 PHE 25 HZ -0.03 0.01 -0.00 -0.04 7.32 7.25 1bnpA5 GLU 26 H 0.11 0.27 -0.35 -0.55 8.60 8.08 1bnpA5 GLU 26 HA -0.02 0.00 0.22 -0.75 4.29 3.74 1bnpA5 GLU 26 HB2 0.02 0.19 -0.19 -0.04 2.09 2.07 1bnpA5 GLU 26 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 1bnpA5 GLU 26 HG2 -0.01 -0.05 0.12 -0.04 2.34 2.36 1bnpA5 GLU 26 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 1bnpA5 LYS 27 H 0.09 -0.14 -0.77 -0.55 8.42 7.05 1bnpA5 LYS 27 HA -0.00 0.15 0.59 -0.75 4.32 4.30 1bnpA5 LYS 27 HB2 -0.09 0.13 -0.05 -0.04 1.87 1.82 1bnpA5 LYS 27 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.69 1bnpA5 LYS 27 HG2 -0.03 0.02 0.15 -0.04 1.46 1.57 1bnpA5 LYS 27 HG3 -0.05 0.12 -0.11 -0.04 1.46 1.38 1bnpA5 LYS 27 HD2 -0.05 0.00 0.00 -0.04 1.69 1.60 1bnpA5 LYS 27 HD3 -0.08 -0.04 -0.00 -0.04 1.68 1.52 1bnpA5 LYS 27 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1bnpA5 LYS 27 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1bnpA5 ASN 28 H 0.13 0.20 0.06 -0.55 8.53 8.38 1bnpA5 ASN 28 HA 0.09 0.11 0.44 -0.75 4.76 4.65 1bnpA5 ASN 28 HB2 0.25 0.03 0.13 -0.04 2.88 3.25 1bnpA5 ASN 28 HB3 0.41 0.01 -0.00 -0.04 2.79 3.17 1bnpA5 ASN 28 HD21 0.11 0.02 0.03 -0.04 7.03 7.14 1bnpA5 ASN 28 HD22 0.08 0.01 0.03 -0.04 7.74 7.81 1bnpA5 VAL 29 H 0.25 -0.03 -0.30 -0.55 8.24 7.62 1bnpA5 VAL 29 HA -0.01 0.07 0.88 -0.75 4.13 4.31 1bnpA5 VAL 29 HB 0.06 0.09 0.25 -0.04 2.12 2.48 1bnpA5 VAL 29 HG13 0.19 0.01 -0.01 -0.04 0.97 1.11 1bnpA5 VAL 29 HG23 -0.24 -0.01 -0.11 -0.04 0.95 0.55 1bnpA5 SER 30 H -0.09 0.13 -0.04 -0.55 8.46 7.91 1bnpA5 SER 30 HA -0.13 0.17 0.22 -0.75 4.49 3.99 1bnpA5 SER 30 HB2 -0.06 0.10 0.06 -0.04 3.95 4.00 1bnpA5 SER 30 HB3 -0.11 -0.14 -0.00 -0.04 3.93 3.64 1bnpA5 GLN 31 H -0.15 0.17 0.05 -0.55 8.47 7.99 1bnpA5 GLN 31 HA -0.65 0.27 0.78 -0.75 4.36 4.00 1bnpA5 GLN 31 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.18 1bnpA5 GLN 31 HB3 0.05 0.03 0.20 -0.04 2.02 2.26 1bnpA5 GLN 31 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 1bnpA5 GLN 31 HG3 -0.12 0.12 -0.09 -0.04 2.39 2.27 1bnpA5 GLN 31 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 1bnpA5 GLN 31 HE22 -0.04 0.02 0.00 -0.04 7.69 7.64 1bnpA5 ALA 32 H -0.17 -0.01 -0.51 -0.55 8.40 7.16 1bnpA5 ALA 32 HA 0.21 0.12 0.31 -0.75 4.34 4.22 1bnpA5 ALA 32 HB3 0.05 0.04 -0.07 -0.04 1.41 1.38 1bnpA5 ILE 33 H 0.17 0.12 -0.01 -0.55 8.25 7.97 1bnpA5 ILE 33 HA 0.02 0.25 0.70 -0.75 4.18 4.39 1bnpA5 ILE 33 HB -0.03 -0.21 0.05 -0.04 1.89 1.66 1bnpA5 ILE 33 HG12 -0.15 0.03 -0.10 -0.04 1.49 1.23 1bnpA5 ILE 33 HG13 -0.07 0.06 0.13 -0.04 1.21 1.29 1bnpA5 ILE 33 HG23 -0.28 0.01 0.15 -0.04 0.93 0.76 1bnpA5 ILE 33 HD13 -0.04 0.02 -0.09 -0.04 0.88 0.73 1bnpA5 HIS 34 H -0.09 0.21 0.19 -0.55 8.41 8.18 1bnpA5 HIS 34 HA -0.01 0.18 0.45 -0.75 4.63 4.50 1bnpA5 HIS 34 HB2 -0.02 0.06 0.06 -0.04 3.26 3.32 1bnpA5 HIS 34 HB3 -0.00 0.08 0.14 -0.04 3.20 3.38 1bnpA5 HIS 34 HD2 -0.02 0.05 -0.09 -0.04 6.97 6.87 1bnpA5 HIS 34 HE1 0.02 0.08 0.07 -0.04 7.75 7.88 1bnpA5 LYS 35 H -1.06 0.11 -0.02 -0.55 8.42 6.90 1bnpA5 LYS 35 HA -0.20 0.15 0.55 -0.75 4.32 4.06 1bnpA5 LYS 35 HB2 -0.34 -0.00 0.09 -0.04 1.87 1.58 1bnpA5 LYS 35 HB3 -0.05 0.04 0.01 -0.04 1.79 1.74 1bnpA5 LYS 35 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1bnpA5 LYS 35 HG3 0.16 0.00 -0.03 -0.04 1.46 1.55 1bnpA5 LYS 35 HD2 0.29 0.04 0.00 -0.04 1.69 1.98 1bnpA5 LYS 35 HD3 0.13 -0.01 0.03 -0.04 1.68 1.79 1bnpA5 LYS 35 HE2 0.11 0.04 0.00 -0.04 2.99 3.10 1bnpA5 LYS 35 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 1bnpA5 TYR 36 H -0.11 -0.00 -0.60 -0.55 8.29 7.03 1bnpA5 TYR 36 HA 0.00 0.12 0.37 -0.75 4.56 4.30 1bnpA5 TYR 36 HB2 -0.03 -0.05 0.05 -0.04 3.06 2.99 1bnpA5 TYR 36 HB3 -0.08 0.15 0.06 -0.04 2.98 3.08 1bnpA5 TYR 36 HD2 0.07 -0.08 -0.09 -0.04 7.15 7.01 1bnpA5 TYR 36 HE2 0.05 0.12 0.04 -0.04 6.85 7.03 1bnpA5 ASN 37 H -0.17 0.32 -0.45 -0.55 8.53 7.68 1bnpA5 ASN 37 HA -0.34 0.10 0.54 -0.75 4.76 4.31 1bnpA5 ASN 37 HB2 -0.11 0.17 0.08 -0.04 2.88 2.98 1bnpA5 ASN 37 HB3 -0.12 -0.02 0.04 -0.04 2.79 2.64 1bnpA5 ASN 37 HD21 -0.12 -0.05 0.03 -0.04 7.03 6.85 1bnpA5 ASN 37 HD22 -0.07 0.05 -0.03 -0.04 7.74 7.65 1bnpA5 ALA 38 H -0.48 0.25 -0.47 -0.55 8.40 7.16 1bnpA5 ALA 38 HA -0.19 0.10 0.49 -0.75 4.34 3.99 1bnpA5 ALA 38 HB3 -0.41 0.02 0.13 -0.04 1.41 1.12 1bnpA5 TYR 39 H -0.90 0.32 -0.26 -0.55 8.29 6.89 1bnpA5 TYR 39 HA -0.03 0.04 0.54 -0.75 4.56 4.36 1bnpA5 TYR 39 HB2 -0.07 0.09 -0.06 -0.04 3.06 2.98 1bnpA5 TYR 39 HB3 -0.02 0.06 0.11 -0.04 2.98 3.10 1bnpA5 TYR 39 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.04 1bnpA5 TYR 39 HE2 -0.05 -0.07 -0.12 -0.04 6.85 6.57 1bnpA5 ARG 40 H -0.19 0.17 -0.37 -0.55 8.46 7.51 1bnpA5 ARG 40 HA -0.05 0.10 0.45 -0.75 4.34 4.09 1bnpA5 ARG 40 HB2 -0.30 0.10 0.12 -0.04 1.90 1.77 1bnpA5 ARG 40 HB3 -0.19 0.04 0.16 -0.04 1.80 1.76 1bnpA5 ARG 40 HG2 -0.12 0.02 -0.03 -0.04 1.67 1.50 1bnpA5 ARG 40 HG3 -0.08 -0.02 -0.18 -0.04 1.67 1.35 1bnpA5 ARG 40 HD2 -0.09 -0.01 0.02 -0.04 3.22 3.10 1bnpA5 ARG 40 HD3 -0.08 0.03 -0.01 -0.04 3.22 3.12 1bnpA5 LYS 41 H -0.11 0.49 -0.06 -0.55 8.42 8.19 1bnpA5 LYS 41 HA -0.04 0.09 0.46 -0.75 4.32 4.07 1bnpA5 LYS 41 HB2 -0.07 0.05 0.12 -0.04 1.87 1.93 1bnpA5 LYS 41 HB3 -0.07 0.06 0.11 -0.04 1.79 1.85 1bnpA5 LYS 41 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 1bnpA5 LYS 41 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.38 1bnpA5 LYS 41 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1bnpA5 LYS 41 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.60 1bnpA5 LYS 41 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1bnpA5 LYS 41 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.89 1bnpA5 ALA 42 H -0.04 0.37 -0.30 -0.55 8.40 7.88 1bnpA5 ALA 42 HA -0.01 -0.08 0.24 -0.75 4.34 3.74 1bnpA5 ALA 42 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 1bnpA5 ALA 43 H 0.03 0.44 -0.46 -0.55 8.40 7.87 1bnpA5 ALA 43 HA 0.06 -0.06 0.38 -0.75 4.34 3.97 1bnpA5 ALA 43 HB3 0.04 0.11 0.08 -0.04 1.41 1.60 1bnpA5 SER 44 H 0.00 0.31 -0.55 -0.55 8.46 7.68 1bnpA5 SER 44 HA 0.01 0.06 0.52 -0.75 4.49 4.32 1bnpA5 SER 44 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1bnpA5 SER 44 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 1bnpA5 VAL 45 H -0.00 0.34 -0.29 -0.55 8.24 7.73 1bnpA5 VAL 45 HA -0.03 0.17 0.71 -0.75 4.13 4.23 1bnpA5 VAL 45 HB -0.05 0.04 0.08 -0.04 2.12 2.15 1bnpA5 VAL 45 HG13 -0.04 -0.04 0.13 -0.04 0.97 0.98 1bnpA5 VAL 45 HG23 -0.16 -0.03 0.03 -0.04 0.95 0.74 1bnpA5 ILE 46 H 0.03 0.41 -0.04 -0.55 8.25 8.10 1bnpA5 ILE 46 HA 0.12 0.14 0.71 -0.75 4.18 4.41 1bnpA5 ILE 46 HB 0.16 -0.12 -0.07 -0.04 1.89 1.81 1bnpA5 ILE 46 HG12 0.02 -0.00 0.05 -0.04 1.49 1.52 1bnpA5 ILE 46 HG13 0.08 0.09 0.04 -0.04 1.21 1.38 1bnpA5 ILE 46 HG23 0.14 -0.01 0.01 -0.04 0.93 1.02 1bnpA5 ILE 46 HD13 0.12 -0.03 -0.11 -0.04 0.88 0.81 1bnpA5 ALA 47 H 0.08 0.27 -0.29 -0.55 8.40 7.91 1bnpA5 ALA 47 HA 0.12 -0.07 0.50 -0.75 4.34 4.14 1bnpA5 ALA 47 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 1bnpA5 LYS 48 H 0.07 0.17 -0.18 -0.55 8.42 7.93 1bnpA5 LYS 48 HA 0.05 0.06 0.41 -0.75 4.32 4.08 1bnpA5 LYS 48 HB2 0.07 0.02 0.05 -0.04 1.87 1.96 1bnpA5 LYS 48 HB3 0.05 -0.02 0.05 -0.04 1.79 1.82 1bnpA5 LYS 48 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1bnpA5 LYS 48 HG3 0.03 0.05 0.12 -0.04 1.46 1.63 1bnpA5 LYS 48 HD2 0.01 0.00 0.07 -0.04 1.69 1.73 1bnpA5 LYS 48 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1bnpA5 LYS 48 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1bnpA5 LYS 48 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1bnpA5 TYR 49 H 0.21 -0.06 -0.63 -0.55 8.29 7.26 1bnpA5 TYR 49 HA 0.03 0.02 0.29 -0.75 4.56 4.15 1bnpA5 TYR 49 HB2 0.04 0.23 0.24 -0.04 3.06 3.53 1bnpA5 TYR 49 HB3 0.06 -0.05 0.01 -0.04 2.98 2.96 1bnpA5 TYR 49 HD2 0.03 -0.03 0.02 -0.04 7.15 7.13 1bnpA5 TYR 49 HE2 0.01 -0.09 -0.06 -0.04 6.85 6.68 1bnpA5 PRO 50 HA -0.03 0.11 0.38 -0.51 4.44 4.39 1bnpA5 PRO 50 HB2 -0.17 0.10 0.00 -0.04 2.28 2.18 1bnpA5 PRO 50 HB3 -0.10 0.01 0.14 -0.04 2.02 2.03 1bnpA5 PRO 50 HG2 -0.48 -0.04 0.06 -0.04 2.03 1.53 1bnpA5 PRO 50 HG3 -0.22 0.04 0.09 -0.04 2.03 1.90 1bnpA5 PRO 50 HD2 -1.77 -0.01 0.17 -0.04 3.68 2.03 1bnpA5 PRO 50 HD3 -0.31 0.13 0.19 -0.04 3.65 3.63 1bnpA5 HIS 51 H 0.02 -0.09 -0.67 -0.55 8.41 7.12 1bnpA5 HIS 51 HA 0.06 -0.11 0.29 -0.75 4.63 4.12 1bnpA5 HIS 51 HB2 0.02 0.27 -0.28 -0.04 3.26 3.23 1bnpA5 HIS 51 HB3 -0.01 0.21 0.20 -0.04 3.20 3.56 1bnpA5 HIS 51 HD2 0.04 0.22 0.10 -0.04 6.97 7.28 1bnpA5 HIS 51 HE1 -0.03 0.09 -0.13 -0.04 7.75 7.64 1bnpA5 LYS 52 H -0.81 -0.10 0.16 -0.55 8.42 7.11 1bnpA5 LYS 52 HA -0.15 -0.14 0.40 -0.75 4.32 3.67 1bnpA5 LYS 52 HB2 -0.01 0.06 0.05 -0.04 1.87 1.93 1bnpA5 LYS 52 HB3 -0.01 -0.11 0.03 -0.04 1.79 1.65 1bnpA5 LYS 52 HG2 0.13 -0.06 -0.62 -0.04 1.46 0.87 1bnpA5 LYS 52 HG3 0.01 0.22 0.02 -0.04 1.46 1.67 1bnpA5 LYS 52 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1bnpA5 LYS 52 HD3 0.06 -0.03 -0.13 -0.04 1.68 1.54 1bnpA5 LYS 52 HE2 0.09 0.07 -0.04 -0.04 2.99 3.07 1bnpA5 LYS 52 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1bnpA5 ILE 53 H -0.04 -0.01 -0.02 -0.55 8.25 7.63 1bnpA5 ILE 53 HA -0.04 0.26 0.69 -0.75 4.18 4.33 1bnpA5 ILE 53 HB 0.02 -0.14 0.05 -0.04 1.89 1.78 1bnpA5 ILE 53 HG12 0.04 -0.00 0.07 -0.04 1.49 1.56 1bnpA5 ILE 53 HG13 0.02 0.07 0.00 -0.04 1.21 1.27 1bnpA5 ILE 53 HG23 0.02 0.02 -0.14 -0.04 0.93 0.79 1bnpA5 ILE 53 HD13 0.09 -0.04 0.01 -0.04 0.88 0.90 1bnpA5 LYS 54 H -0.01 0.21 0.12 -0.55 8.42 8.19 1bnpA5 LYS 54 HA 0.00 0.23 0.59 -0.75 4.32 4.39 1bnpA5 LYS 54 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.91 1bnpA5 LYS 54 HB3 -0.00 0.04 0.19 -0.04 1.79 1.99 1bnpA5 LYS 54 HG2 0.00 0.06 -0.02 -0.04 1.46 1.45 1bnpA5 LYS 54 HG3 -0.01 0.00 -0.15 -0.04 1.46 1.26 1bnpA5 LYS 54 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1bnpA5 LYS 54 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1bnpA5 LYS 54 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1bnpA5 LYS 54 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1bnpA5 SER 55 H 0.01 -0.11 -0.62 -0.55 8.46 7.20 1bnpA5 SER 55 HA 0.01 0.34 0.92 -0.75 4.49 5.00 1bnpA5 SER 55 HB2 0.02 -0.33 0.13 -0.04 3.95 3.73 1bnpA5 SER 55 HB3 0.01 0.11 0.06 -0.04 3.93 4.06 1bnpA5 GLY 56 H 0.03 -0.03 0.05 -0.55 8.43 7.93 1bnpA5 GLY 56 HA2 0.02 0.01 0.31 -0.51 4.01 3.83 1bnpA5 GLY 56 HA3 0.00 0.40 0.83 -0.51 4.01 4.73 1bnpA5 ALA 57 H 0.02 0.22 -0.27 -0.55 8.40 7.83 1bnpA5 ALA 57 HA 0.01 0.14 0.36 -0.75 4.34 4.10 1bnpA5 ALA 57 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1bnpA5 GLU 58 H 0.06 -0.07 -0.36 -0.55 8.60 7.68 1bnpA5 GLU 58 HA 0.11 0.15 0.40 -0.75 4.29 4.19 1bnpA5 GLU 58 HB2 0.20 -0.10 0.04 -0.04 2.09 2.19 1bnpA5 GLU 58 HB3 0.43 0.11 0.01 -0.04 1.99 2.49 1bnpA5 GLU 58 HG2 0.09 0.09 0.00 -0.04 2.34 2.48 1bnpA5 GLU 58 HG3 0.06 -0.19 0.05 -0.04 2.34 2.22 1bnpA5 ALA 59 H 0.08 0.09 -0.19 -0.55 8.40 7.83 1bnpA5 ALA 59 HA -0.01 0.02 0.35 -0.75 4.34 3.96 1bnpA5 ALA 59 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 1bnpA5 LYS 60 H 0.01 0.15 -0.80 -0.55 8.42 7.23 1bnpA5 LYS 60 HA -0.01 -0.00 0.52 -0.75 4.32 4.07 1bnpA5 LYS 60 HB2 -0.00 -0.07 0.05 -0.04 1.87 1.80 1bnpA5 LYS 60 HB3 0.00 0.16 0.11 -0.04 1.79 2.02 1bnpA5 LYS 60 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 1bnpA5 LYS 60 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.40 1bnpA5 LYS 60 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1bnpA5 LYS 60 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 1bnpA5 LYS 60 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1bnpA5 LYS 60 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1bnpA5 LYS 61 H -0.00 0.28 -0.03 -0.55 8.42 8.12 1bnpA5 LYS 61 HA -0.02 0.08 0.52 -0.75 4.32 4.14 1bnpA5 LYS 61 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1bnpA5 LYS 61 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1bnpA5 LYS 61 HG2 0.03 0.04 0.25 -0.04 1.46 1.73 1bnpA5 LYS 61 HG3 -0.05 0.04 -0.11 -0.04 1.46 1.30 1bnpA5 LYS 61 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1bnpA5 LYS 61 HD3 0.06 -0.06 0.00 -0.04 1.68 1.64 1bnpA5 LYS 61 HE2 0.09 0.02 -0.01 -0.04 2.99 3.05 1bnpA5 LYS 61 HE3 0.06 0.00 -0.04 -0.04 2.99 2.97 1bnpA5 LEU 62 H -0.08 0.15 -0.35 -0.55 8.37 7.56 1bnpA5 LEU 62 HA -0.15 0.03 0.40 -0.75 4.35 3.88 1bnpA5 LEU 62 HB2 -0.10 0.22 0.19 -0.04 1.64 1.91 1bnpA5 LEU 62 HB3 -0.16 -0.18 0.06 -0.04 1.64 1.32 1bnpA5 LEU 62 HG -0.20 0.27 0.08 -0.04 1.64 1.75 1bnpA5 LEU 62 HD13 -0.19 -0.04 -0.08 -0.04 0.93 0.58 1bnpA5 LEU 62 HD23 -0.84 -0.01 -0.03 -0.04 0.89 -0.02 1bnpA5 PRO 63 HA -0.04 0.14 0.32 -0.51 4.44 4.35 1bnpA5 PRO 63 HB2 -0.04 -0.01 -0.05 -0.04 2.28 2.14 1bnpA5 PRO 63 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1bnpA5 PRO 63 HG2 -0.05 -0.00 0.08 -0.04 2.03 2.02 1bnpA5 PRO 63 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 1bnpA5 PRO 63 HD2 -0.10 -0.01 0.23 -0.04 3.68 3.77 1bnpA5 PRO 63 HD3 -0.07 0.26 0.26 -0.04 3.65 4.05 1bnpA5 GLY 64 H -0.06 0.04 -0.31 -0.55 8.43 7.56 1bnpA5 GLY 64 HA2 -0.04 0.12 0.52 -0.51 4.01 4.10 1bnpA5 GLY 64 HA3 -0.04 0.01 0.14 -0.51 4.01 3.61 1bnpA5 VAL 65 H -0.05 0.07 -0.16 -0.55 8.24 7.55 1bnpA5 VAL 65 HA -0.01 -0.04 0.91 -0.75 4.13 4.24 1bnpA5 VAL 65 HB -0.01 0.23 0.02 -0.04 2.12 2.32 1bnpA5 VAL 65 HG13 0.04 -0.05 -0.18 -0.04 0.97 0.74 1bnpA5 VAL 65 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 1bnpA5 GLY 66 H -0.01 -0.24 0.14 -0.55 8.43 7.77 1bnpA5 GLY 66 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 1bnpA5 GLY 66 HA3 -0.02 0.47 0.58 -0.51 4.01 4.53 1bnpA5 THR 67 H -0.02 0.19 0.05 -0.55 8.28 7.95 1bnpA5 THR 67 HA -0.01 0.18 0.45 -0.75 4.39 4.25 1bnpA5 THR 67 HB -0.02 -0.12 0.11 -0.04 4.32 4.25 1bnpA5 THR 67 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1bnpA5 LYS 68 H -0.00 -0.26 -0.12 -0.55 8.42 7.48 1bnpA5 LYS 68 HA -0.00 0.19 0.39 -0.75 4.32 4.14 1bnpA5 LYS 68 HB2 0.01 0.08 -0.46 -0.04 1.87 1.45 1bnpA5 LYS 68 HB3 0.02 -0.04 -0.08 -0.04 1.79 1.65 1bnpA5 LYS 68 HG2 0.00 0.09 0.21 -0.04 1.46 1.71 1bnpA5 LYS 68 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1bnpA5 LYS 68 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1bnpA5 LYS 68 HD3 0.01 -0.11 -0.01 -0.04 1.68 1.53 1bnpA5 LYS 68 HE2 0.00 0.03 0.05 -0.04 2.99 3.03 1bnpA5 LYS 68 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1bnpA5 ILE 69 H 0.01 0.14 0.17 -0.55 8.25 8.02 1bnpA5 ILE 69 HA 0.04 0.13 0.43 -0.75 4.18 4.04 1bnpA5 ILE 69 HB 0.04 -0.00 0.11 -0.04 1.89 2.00 1bnpA5 ILE 69 HG12 0.22 0.05 0.01 -0.04 1.49 1.72 1bnpA5 ILE 69 HG13 0.04 -0.07 0.10 -0.04 1.21 1.24 1bnpA5 ILE 69 HG23 0.13 0.02 0.01 -0.04 0.93 1.04 1bnpA5 ILE 69 HD13 0.00 0.00 -0.18 -0.04 0.88 0.66 1bnpA5 ALA 70 H -0.01 -0.08 -0.53 -0.55 8.40 7.24 1bnpA5 ALA 70 HA -0.02 0.05 0.22 -0.75 4.34 3.84 1bnpA5 ALA 70 HB3 -0.02 0.10 -0.17 -0.04 1.41 1.28 1bnpA5 GLU 71 H -0.03 0.38 -0.50 -0.55 8.60 7.89 1bnpA5 GLU 71 HA -0.07 0.09 0.39 -0.75 4.29 3.95 1bnpA5 GLU 71 HB2 -0.04 0.14 0.13 -0.04 2.09 2.28 1bnpA5 GLU 71 HB3 -0.06 0.02 -0.05 -0.04 1.99 1.86 1bnpA5 GLU 71 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 1bnpA5 GLU 71 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1bnpA5 LYS 72 H -0.09 0.22 -0.12 -0.55 8.42 7.87 1bnpA5 LYS 72 HA -0.29 0.08 0.41 -0.75 4.32 3.77 1bnpA5 LYS 72 HB2 -0.07 0.06 0.18 -0.04 1.87 2.00 1bnpA5 LYS 72 HB3 -0.16 0.01 -0.03 -0.04 1.79 1.56 1bnpA5 LYS 72 HG2 -0.05 0.01 0.04 -0.04 1.46 1.41 1bnpA5 LYS 72 HG3 -0.11 0.03 0.05 -0.04 1.46 1.40 1bnpA5 LYS 72 HD2 -0.07 -0.08 -0.03 -0.04 1.69 1.48 1bnpA5 LYS 72 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.62 1bnpA5 LYS 72 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 1bnpA5 LYS 72 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1bnpA5 ILE 73 H -0.19 0.31 -0.42 -0.55 8.25 7.40 1bnpA5 ILE 73 HA -0.33 0.03 0.42 -0.75 4.18 3.56 1bnpA5 ILE 73 HB -0.04 0.16 0.11 -0.04 1.89 2.08 1bnpA5 ILE 73 HG12 -0.02 0.23 -0.03 -0.04 1.49 1.63 1bnpA5 ILE 73 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.14 1bnpA5 ILE 73 HG23 0.12 -0.03 -0.03 -0.04 0.93 0.94 1bnpA5 ILE 73 HD13 0.21 -0.03 -0.10 -0.04 0.88 0.93 1bnpA5 ASP 74 H -0.15 0.48 -0.11 -0.55 8.40 8.07 1bnpA5 ASP 74 HA -0.06 -0.01 0.30 -0.75 4.63 4.12 1bnpA5 ASP 74 HB2 -0.08 0.10 0.13 -0.04 2.71 2.81 1bnpA5 ASP 74 HB3 -0.06 0.04 -0.07 -0.04 2.70 2.57 1bnpA5 GLU 75 H -0.34 0.26 -0.62 -0.55 8.60 7.35 1bnpA5 GLU 75 HA -0.10 0.01 0.34 -0.75 4.29 3.79 1bnpA5 GLU 75 HB2 -0.26 0.05 0.15 -0.04 2.09 1.99 1bnpA5 GLU 75 HB3 -0.42 0.09 0.07 -0.04 1.99 1.68 1bnpA5 GLU 75 HG2 -0.06 -0.02 0.07 -0.04 2.34 2.29 1bnpA5 GLU 75 HG3 -0.08 -0.03 0.02 -0.04 2.34 2.21 1bnpA5 PHE 76 H -0.70 0.38 -0.29 -0.55 8.34 7.17 1bnpA5 PHE 76 HA -0.00 0.05 0.41 -0.75 4.62 4.32 1bnpA5 PHE 76 HB2 -0.02 -0.03 0.08 -0.04 3.15 3.13 1bnpA5 PHE 76 HB3 -0.01 -0.09 -0.01 -0.04 3.06 2.90 1bnpA5 PHE 76 HD2 -0.01 -0.10 0.04 -0.04 7.28 7.17 1bnpA5 PHE 76 HE2 0.01 -0.09 -0.02 -0.04 7.38 7.23 1bnpA5 PHE 76 HZ -0.01 -0.06 -0.20 -0.04 7.32 7.01 1bnpA5 LEU 77 H 0.08 0.27 -0.19 -0.55 8.37 7.99 1bnpA5 LEU 77 HA 0.05 0.15 0.54 -0.75 4.35 4.34 1bnpA5 LEU 77 HB2 0.02 -0.02 0.03 -0.04 1.64 1.64 1bnpA5 LEU 77 HB3 0.02 0.07 0.11 -0.04 1.64 1.80 1bnpA5 LEU 77 HG 0.11 -0.11 -0.15 -0.04 1.64 1.45 1bnpA5 LEU 77 HD13 0.04 -0.07 0.03 -0.04 0.93 0.90 1bnpA5 LEU 77 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 1bnpA5 ALA 78 H 0.02 0.22 -0.89 -0.55 8.40 7.20 1bnpA5 ALA 78 HA -0.01 0.05 0.60 -0.75 4.34 4.24 1bnpA5 ALA 78 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1bnpA5 THR 79 H 0.02 0.16 -0.07 -0.55 8.28 7.84 1bnpA5 THR 79 HA 0.01 0.20 0.79 -0.75 4.39 4.64 1bnpA5 THR 79 HB 0.01 -0.09 0.05 -0.04 4.32 4.25 1bnpA5 THR 79 HG23 0.01 0.01 -0.08 -0.04 1.22 1.11 1bnpA5 GLY 80 H 0.03 0.19 0.15 -0.55 8.43 8.25 1bnpA5 GLY 80 HA2 0.04 0.10 0.40 -0.51 4.01 4.03 1bnpA5 GLY 80 HA3 0.02 0.13 0.65 -0.51 4.01 4.31 1bnpA5 LYS 81 H 0.02 0.06 0.07 -0.55 8.42 8.02 1bnpA5 LYS 81 HA 0.02 0.21 0.85 -0.75 4.32 4.65 1bnpA5 LYS 81 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1bnpA5 LYS 81 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 1bnpA5 LYS 81 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1bnpA5 LYS 81 HG3 0.01 0.01 -0.18 -0.04 1.46 1.26 1bnpA5 LYS 81 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1bnpA5 LYS 81 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1bnpA5 LYS 81 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1bnpA5 LYS 81 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1bnpA5 LEU 82 H 0.02 0.18 0.18 -0.55 8.37 8.20 1bnpA5 LEU 82 HA 0.02 0.19 0.89 -0.75 4.35 4.70 1bnpA5 LEU 82 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 1bnpA5 LEU 82 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.50 1bnpA5 LEU 82 HG 0.04 -0.01 -0.40 -0.04 1.64 1.23 1bnpA5 LEU 82 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 1bnpA5 LEU 82 HD23 0.06 0.04 -0.05 -0.04 0.89 0.89 1bnpA5 ARG 83 H 0.02 0.08 0.08 -0.55 8.46 8.08 1bnpA5 ARG 83 HA 0.01 0.21 0.88 -0.75 4.34 4.69 1bnpA5 ARG 83 HB2 0.01 0.02 -0.15 -0.04 1.90 1.74 1bnpA5 ARG 83 HB3 0.01 -0.02 0.09 -0.04 1.80 1.84 1bnpA5 ARG 83 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.53 1bnpA5 ARG 83 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 1bnpA5 ARG 83 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 1bnpA5 ARG 83 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 1bnpA5 LYS 84 H 0.01 0.15 0.16 -0.55 8.42 8.19 1bnpA5 LYS 84 HA 0.01 0.10 0.80 -0.75 4.32 4.48 1bnpA5 LYS 84 HB2 0.01 0.07 0.00 -0.04 1.87 1.91 1bnpA5 LYS 84 HB3 0.01 0.06 -0.11 -0.04 1.79 1.71 1bnpA5 LYS 84 HG2 0.01 -0.13 0.11 -0.04 1.46 1.41 1bnpA5 LYS 84 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 1bnpA5 LYS 84 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1bnpA5 LYS 84 HD3 0.01 0.10 -0.03 -0.04 1.68 1.71 1bnpA5 LYS 84 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 1bnpA5 LYS 84 HE3 0.01 -0.08 -0.12 -0.04 2.99 2.76 1bnpA5 LEU 85 H 0.01 0.08 0.12 -0.55 8.37 8.04 1bnpA5 LEU 85 HA 0.03 0.25 0.92 -0.75 4.35 4.79 1bnpA5 LEU 85 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 1bnpA5 LEU 85 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 1bnpA5 LEU 85 HG 0.04 0.08 -0.07 -0.04 1.64 1.64 1bnpA5 LEU 85 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 1bnpA5 LEU 85 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1bnpA5 GLU 86 H 0.01 -0.03 0.08 -0.55 8.60 8.12 1bnpA5 GLU 86 HA 0.02 0.24 0.79 -0.75 4.29 4.59 1bnpA5 GLU 86 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 1bnpA5 GLU 86 HB3 0.02 0.03 0.18 -0.04 1.99 2.17 1bnpA5 GLU 86 HG2 0.04 0.20 -0.32 -0.04 2.34 2.22 1bnpA5 GLU 86 HG3 0.02 -0.07 -0.20 -0.04 2.34 2.05 1bnpA5 LYS 87 H 0.01 0.19 -0.28 -0.55 8.42 7.80 1bnpA5 LYS 87 HA 0.01 0.26 0.56 -0.75 4.32 4.39 1bnpA5 LYS 87 HB2 0.01 -0.11 -0.01 -0.04 1.87 1.71 1bnpA5 LYS 87 HB3 0.01 0.06 0.04 -0.04 1.79 1.86 1bnpA5 LYS 87 HG2 0.00 0.09 0.05 -0.04 1.46 1.57 1bnpA5 LYS 87 HG3 0.00 -0.07 -0.37 -0.04 1.46 0.99 1bnpA5 LYS 87 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1bnpA5 LYS 87 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1bnpA5 LYS 87 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1bnpA5 LYS 87 HE3 0.00 -0.12 -0.02 -0.04 2.99 2.81