============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 26 0.900 -0.593 38.786 16.993 -99.200 -91.000 PHE 29 1.000 1.358 28.784 25.103 -99.200 -91.000 HIS 33 0.900 12.452 20.356 27.672 -99.200 -91.000 PHE 42 1.000 28.091 14.445 30.682 -99.200 -91.000 HIS 43 0.900 21.481 9.201 30.603 -99.200 -91.000 TRP 47 1.040 13.811 24.758 34.118 -99.200 -91.000 TRP6 47 1.020 14.432 27.039 34.215 -99.200 -91.000 HIS 57 0.900 -8.422 35.463 12.373 -99.200 -91.000 HIS 64 0.900 -9.729 30.616 23.998 -99.200 -91.000 PHE 77 1.000 8.714 31.563 13.000 -99.200 -91.000 HIS 81 0.900 12.071 41.150 17.872 -99.200 -91.000 HIS 89 0.900 7.192 34.316 16.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pnhA1 MET 1 HA -0.04 -0.03 0.19 -0.75 4.52 3.89 2pnhA1 MET 1 HB2 -0.02 -0.01 0.00 -0.04 2.15 2.08 2pnhA1 MET 1 HB3 -0.02 0.00 0.06 -0.04 2.03 2.03 2pnhA1 MET 1 HG2 -0.02 0.06 0.08 -0.04 2.63 2.71 2pnhA1 MET 1 HG3 -0.01 -0.49 0.18 -0.04 2.56 2.19 2pnhA1 MET 1 HE3 -0.01 0.01 0.02 -0.04 2.10 2.07 2pnhA1 THR 2 H -0.02 0.07 0.09 -0.55 8.28 7.87 2pnhA1 THR 2 HA -0.01 0.02 0.39 -0.75 4.39 4.03 2pnhA1 THR 2 HB -0.01 0.00 0.13 -0.04 4.32 4.41 2pnhA1 THR 2 HG23 -0.00 -0.02 -0.15 -0.04 1.22 1.01 2pnhA1 ASN 3 H 0.00 0.19 0.04 -0.55 8.53 8.22 2pnhA1 ASN 3 HA 0.02 0.06 0.66 -0.75 4.76 4.74 2pnhA1 ASN 3 HB2 -0.00 0.18 -0.17 -0.04 2.88 2.84 2pnhA1 ASN 3 HB3 0.00 0.01 0.15 -0.04 2.79 2.91 2pnhA1 ASN 3 HD21 0.13 0.33 0.18 -0.04 7.03 7.62 2pnhA1 ASN 3 HD22 0.03 0.03 0.06 -0.04 7.74 7.81 2pnhA1 ARG 4 H 0.02 0.22 0.07 -0.55 8.46 8.22 2pnhA1 ARG 4 HA 0.06 0.31 0.73 -0.75 4.34 4.69 2pnhA1 ARG 4 HB2 0.03 0.01 -0.18 -0.04 1.90 1.71 2pnhA1 ARG 4 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 2pnhA1 ARG 4 HG2 0.02 -0.01 -0.30 -0.04 1.67 1.33 2pnhA1 ARG 4 HG3 0.04 0.03 -0.00 -0.04 1.67 1.69 2pnhA1 ARG 4 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.12 2pnhA1 ARG 4 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.07 2pnhA1 LEU 5 H 0.02 0.85 0.32 -0.55 8.37 9.02 2pnhA1 LEU 5 HA -0.02 0.16 0.99 -0.75 4.35 4.73 2pnhA1 LEU 5 HB2 -0.03 -0.01 -0.04 -0.04 1.64 1.52 2pnhA1 LEU 5 HB3 -0.03 0.00 -0.00 -0.04 1.64 1.57 2pnhA1 LEU 5 HG -0.06 -0.01 -0.42 -0.04 1.64 1.11 2pnhA1 LEU 5 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.71 2pnhA1 LEU 5 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.61 2pnhA1 VAL 6 H -0.03 0.22 0.11 -0.55 8.24 7.99 2pnhA1 VAL 6 HA -0.02 0.34 0.99 -0.75 4.13 4.69 2pnhA1 VAL 6 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 2pnhA1 VAL 6 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 2pnhA1 VAL 6 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 2pnhA1 LEU 7 H -0.02 0.59 0.18 -0.55 8.37 8.57 2pnhA1 LEU 7 HA -0.09 0.12 0.92 -0.75 4.35 4.55 2pnhA1 LEU 7 HB2 -0.12 -0.01 -0.32 -0.04 1.64 1.15 2pnhA1 LEU 7 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 2pnhA1 LEU 7 HG -0.04 0.15 -0.29 -0.04 1.64 1.43 2pnhA1 LEU 7 HD13 -0.55 -0.02 -0.01 -0.04 0.93 0.31 2pnhA1 LEU 7 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.58 2pnhA1 SER 8 H 0.08 0.14 0.17 -0.55 8.46 8.30 2pnhA1 SER 8 HA 0.05 0.29 1.21 -0.75 4.49 5.29 2pnhA1 SER 8 HB2 0.10 -0.03 0.08 -0.04 3.95 4.06 2pnhA1 SER 8 HB3 0.05 0.08 0.13 -0.04 3.93 4.14 2pnhA1 GLY 9 H 0.05 0.63 0.39 -0.55 8.43 8.95 2pnhA1 GLY 9 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 2pnhA1 GLY 9 HA3 0.05 0.10 0.34 -0.51 4.01 3.99 2pnhA1 THR 10 H 0.02 0.58 0.35 -0.55 8.28 8.69 2pnhA1 THR 10 HA 0.01 0.35 1.05 -0.75 4.39 5.06 2pnhA1 THR 10 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 2pnhA1 THR 10 HG23 0.01 0.05 -0.18 -0.04 1.22 1.07 2pnhA1 VAL 11 H 0.00 0.65 0.26 -0.55 8.24 8.60 2pnhA1 VAL 11 HA 0.08 0.12 0.67 -0.75 4.13 4.25 2pnhA1 VAL 11 HB -0.05 0.04 0.26 -0.04 2.12 2.33 2pnhA1 VAL 11 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.57 2pnhA1 VAL 11 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.77 2pnhA1 CYS 12 H 0.07 0.42 0.34 -0.55 8.50 8.78 2pnhA1 CYS 12 HA 0.04 0.16 0.84 -0.75 4.58 4.86 2pnhA1 CYS 12 HB2 0.07 -0.01 0.08 -0.04 2.97 3.08 2pnhA1 CYS 12 HB3 0.07 0.03 0.02 -0.04 2.97 3.05 2pnhA1 ARG 13 H 0.07 0.25 0.12 -0.55 8.46 8.35 2pnhA1 ARG 13 HA 0.03 0.13 0.63 -0.75 4.34 4.38 2pnhA1 ARG 13 HB2 0.05 -0.15 0.09 -0.04 1.90 1.85 2pnhA1 ARG 13 HB3 0.04 0.12 -0.01 -0.04 1.80 1.91 2pnhA1 ARG 13 HG2 0.03 0.12 0.04 -0.04 1.67 1.81 2pnhA1 ARG 13 HG3 0.04 -0.08 -0.28 -0.04 1.67 1.31 2pnhA1 ARG 13 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.08 2pnhA1 ARG 13 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 2pnhA1 ALA 14 H 0.02 0.11 0.06 -0.55 8.40 8.05 2pnhA1 ALA 14 HA -0.02 0.06 0.24 -0.75 4.34 3.86 2pnhA1 ALA 14 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2pnhA1 PRO 15 HA 0.14 0.36 0.42 -0.51 4.44 4.84 2pnhA1 PRO 15 HB2 -0.08 -0.00 0.04 -0.04 2.28 2.19 2pnhA1 PRO 15 HB3 0.04 -0.06 -0.08 -0.04 2.02 1.89 2pnhA1 PRO 15 HG2 -0.21 0.28 0.10 -0.04 2.03 2.15 2pnhA1 PRO 15 HG3 -0.31 -0.07 -0.02 -0.04 2.03 1.59 2pnhA1 PRO 15 HD2 -0.09 0.15 0.17 -0.04 3.68 3.87 2pnhA1 PRO 15 HD3 -0.14 -0.00 0.05 -0.04 3.65 3.52 2pnhA1 LEU 16 H 0.05 0.77 0.47 -0.55 8.37 9.11 2pnhA1 LEU 16 HA 0.01 0.08 0.85 -0.75 4.35 4.53 2pnhA1 LEU 16 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 2pnhA1 LEU 16 HB3 0.01 0.01 0.23 -0.04 1.64 1.85 2pnhA1 LEU 16 HG 0.00 0.03 -0.32 -0.04 1.64 1.31 2pnhA1 LEU 16 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2pnhA1 LEU 16 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2pnhA1 ARG 17 H 0.01 0.17 0.15 -0.55 8.46 8.24 2pnhA1 ARG 17 HA 0.02 0.26 1.02 -0.75 4.34 4.89 2pnhA1 ARG 17 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 2pnhA1 ARG 17 HB3 0.03 0.02 0.01 -0.04 1.80 1.81 2pnhA1 ARG 17 HG2 -0.03 0.01 -0.11 -0.04 1.67 1.50 2pnhA1 ARG 17 HG3 -0.03 0.01 -0.30 -0.04 1.67 1.31 2pnhA1 ARG 17 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 2pnhA1 ARG 17 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 2pnhA1 LYS 18 H 0.05 0.68 0.42 -0.55 8.42 9.01 2pnhA1 LYS 18 HA 0.03 0.08 0.49 -0.75 4.32 4.18 2pnhA1 LYS 18 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 2pnhA1 LYS 18 HB3 0.02 0.08 -0.09 -0.04 1.79 1.76 2pnhA1 LYS 18 HG2 0.03 0.03 -0.11 -0.04 1.46 1.38 2pnhA1 LYS 18 HG3 0.10 -0.07 -0.21 -0.04 1.46 1.24 2pnhA1 LYS 18 HD2 -0.01 0.02 -0.13 -0.04 1.69 1.53 2pnhA1 LYS 18 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 2pnhA1 LYS 18 HE2 -0.09 0.02 -0.11 -0.04 2.99 2.76 2pnhA1 LYS 18 HE3 -0.19 -0.04 -0.13 -0.04 2.99 2.59 2pnhA1 VAL 19 H 0.04 0.24 0.15 -0.55 8.24 8.12 2pnhA1 VAL 19 HA 0.05 0.17 0.79 -0.75 4.13 4.39 2pnhA1 VAL 19 HB 0.04 -0.01 0.00 -0.04 2.12 2.11 2pnhA1 VAL 19 HG13 0.03 0.06 -0.32 -0.04 0.97 0.70 2pnhA1 VAL 19 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 2pnhA1 SER 20 H 0.11 0.76 0.18 -0.55 8.46 8.97 2pnhA1 SER 20 HA 0.07 0.17 0.61 -0.75 4.49 4.58 2pnhA1 SER 20 HB2 0.09 0.07 0.14 -0.04 3.95 4.21 2pnhA1 SER 20 HB3 0.26 0.17 0.16 -0.04 3.93 4.48 2pnhA1 PRO 21 HA 0.03 0.13 0.50 -0.51 4.44 4.58 2pnhA1 PRO 21 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 2pnhA1 PRO 21 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2pnhA1 PRO 21 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2pnhA1 PRO 21 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2pnhA1 PRO 21 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 2pnhA1 PRO 21 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 2pnhA1 SER 22 H 0.04 0.04 -0.31 -0.55 8.46 7.68 2pnhA1 SER 22 HA 0.03 0.18 0.50 -0.75 4.49 4.45 2pnhA1 SER 22 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 2pnhA1 SER 22 HB3 0.03 0.01 0.04 -0.04 3.93 3.96 2pnhA1 GLY 23 H 0.04 0.45 -0.46 -0.55 8.43 7.91 2pnhA1 GLY 23 HA2 0.05 0.07 0.17 -0.51 4.01 3.79 2pnhA1 GLY 23 HA3 0.06 0.15 0.55 -0.51 4.01 4.26 2pnhA1 ILE 24 H 0.02 -0.03 -0.06 -0.55 8.25 7.62 2pnhA1 ILE 24 HA -0.26 0.18 0.66 -0.75 4.18 4.01 2pnhA1 ILE 24 HB 0.02 -0.08 0.10 -0.04 1.89 1.89 2pnhA1 ILE 24 HG12 -0.04 0.06 -0.09 -0.04 1.49 1.38 2pnhA1 ILE 24 HG13 0.01 -0.05 -0.19 -0.04 1.21 0.95 2pnhA1 ILE 24 HG23 -0.39 0.03 -0.07 -0.04 0.93 0.45 2pnhA1 ILE 24 HD13 0.04 0.01 -0.03 -0.04 0.88 0.85 2pnhA1 PRO 25 HA -0.08 0.18 0.79 -0.51 4.44 4.82 2pnhA1 PRO 25 HB2 -0.09 0.07 -0.06 -0.04 2.28 2.16 2pnhA1 PRO 25 HB3 -0.04 0.05 0.06 -0.04 2.02 2.05 2pnhA1 PRO 25 HG2 -0.30 0.04 -0.26 -0.04 2.03 1.47 2pnhA1 PRO 25 HG3 -0.15 0.07 0.03 -0.04 2.03 1.94 2pnhA1 PRO 25 HD2 -0.64 -0.13 0.22 -0.04 3.68 3.09 2pnhA1 PRO 25 HD3 -0.56 0.42 0.36 -0.04 3.65 3.83 2pnhA1 HIS 26 H 0.03 0.82 0.43 -0.55 8.41 9.16 2pnhA1 HIS 26 HA -0.03 0.23 0.92 -0.75 4.63 5.00 2pnhA1 HIS 26 HB2 -0.03 -0.03 0.02 -0.04 3.26 3.19 2pnhA1 HIS 26 HB3 -0.04 0.00 -0.05 -0.04 3.20 3.07 2pnhA1 HIS 26 HD2 -0.02 -0.00 -0.16 -0.04 6.97 6.74 2pnhA1 HIS 26 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 2pnhA1 CYS 27 H 0.04 0.67 0.29 -0.55 8.50 8.95 2pnhA1 CYS 27 HA 0.04 0.23 0.99 -0.75 4.58 5.08 2pnhA1 CYS 27 HB2 0.01 0.00 -0.09 -0.04 2.97 2.85 2pnhA1 CYS 27 HB3 0.06 -0.04 0.12 -0.04 2.97 3.07 2pnhA1 GLN 28 H 0.04 0.56 0.26 -0.55 8.47 8.78 2pnhA1 GLN 28 HA -0.13 0.33 1.13 -0.75 4.36 4.94 2pnhA1 GLN 28 HB2 -0.02 0.04 0.17 -0.04 2.15 2.29 2pnhA1 GLN 28 HB3 -0.08 0.03 0.04 -0.04 2.02 1.96 2pnhA1 GLN 28 HG2 -0.12 0.02 -0.07 -0.04 2.40 2.19 2pnhA1 GLN 28 HG3 -0.04 -0.13 -0.44 -0.04 2.39 1.74 2pnhA1 GLN 28 HE21 -0.10 -0.01 -0.10 -0.04 6.97 6.72 2pnhA1 GLN 28 HE22 -0.11 -0.03 -0.13 -0.04 7.69 7.38 2pnhA1 PHE 29 H -0.43 0.51 0.34 -0.55 8.34 8.21 2pnhA1 PHE 29 HA -0.04 0.19 0.43 -0.75 4.62 4.45 2pnhA1 PHE 29 HB2 -0.04 0.17 0.13 -0.04 3.15 3.37 2pnhA1 PHE 29 HB3 -0.05 0.00 -0.14 -0.04 3.06 2.83 2pnhA1 PHE 29 HD2 -0.05 -0.00 -0.37 -0.04 7.28 6.82 2pnhA1 PHE 29 HE2 -0.05 -0.02 -0.21 -0.04 7.38 7.07 2pnhA1 PHE 29 HZ -0.04 -0.02 -0.17 -0.04 7.32 7.04 2pnhA1 VAL 30 H 0.20 0.41 0.23 -0.55 8.24 8.53 2pnhA1 VAL 30 HA -0.08 0.24 1.02 -0.75 4.13 4.55 2pnhA1 VAL 30 HB 0.04 -0.13 0.04 -0.04 2.12 2.02 2pnhA1 VAL 30 HG13 -0.03 0.01 -0.34 -0.04 0.97 0.57 2pnhA1 VAL 30 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.73 2pnhA1 LEU 31 H -0.05 0.95 0.26 -0.55 8.37 8.98 2pnhA1 LEU 31 HA 0.09 0.09 0.74 -0.75 4.35 4.52 2pnhA1 LEU 31 HB2 0.14 -0.02 -0.16 -0.04 1.64 1.56 2pnhA1 LEU 31 HB3 -0.02 0.05 0.05 -0.04 1.64 1.67 2pnhA1 LEU 31 HG 0.03 0.01 -0.52 -0.04 1.64 1.12 2pnhA1 LEU 31 HD13 0.09 -0.00 -0.37 -0.04 0.93 0.61 2pnhA1 LEU 31 HD23 0.04 0.01 -0.26 -0.04 0.89 0.64 2pnhA1 GLU 32 H 0.03 0.68 0.22 -0.55 8.60 8.98 2pnhA1 GLU 32 HA -0.16 0.24 1.15 -0.75 4.29 4.76 2pnhA1 GLU 32 HB2 0.05 -0.07 0.05 -0.04 2.09 2.08 2pnhA1 GLU 32 HB3 0.06 0.08 0.23 -0.04 1.99 2.32 2pnhA1 GLU 32 HG2 0.14 -0.03 -0.31 -0.04 2.34 2.11 2pnhA1 GLU 32 HG3 -0.08 0.04 -0.09 -0.04 2.34 2.17 2pnhA1 HIS 33 H -0.16 0.72 0.38 -0.55 8.41 8.80 2pnhA1 HIS 33 HA -0.04 0.11 1.04 -0.75 4.63 4.99 2pnhA1 HIS 33 HB2 -0.09 0.07 0.02 -0.04 3.26 3.23 2pnhA1 HIS 33 HB3 -0.17 -0.06 0.15 -0.04 3.20 3.07 2pnhA1 HIS 33 HD2 -0.04 -0.09 -0.40 -0.04 6.97 6.39 2pnhA1 HIS 33 HE1 -0.01 -0.06 -0.04 -0.04 7.75 7.60 2pnhA1 ARG 34 H -0.37 0.25 0.24 -0.55 8.46 8.04 2pnhA1 ARG 34 HA -0.07 0.38 0.71 -0.75 4.34 4.61 2pnhA1 ARG 34 HB2 0.10 -0.01 0.09 -0.04 1.90 2.05 2pnhA1 ARG 34 HB3 0.36 0.03 0.08 -0.04 1.80 2.23 2pnhA1 ARG 34 HG2 0.06 -0.00 -0.03 -0.04 1.67 1.66 2pnhA1 ARG 34 HG3 -0.03 -0.01 0.10 -0.04 1.67 1.69 2pnhA1 ARG 34 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.14 2pnhA1 ARG 34 HD3 0.10 0.00 -0.03 -0.04 3.22 3.25 2pnhA1 SER 35 H -0.04 0.53 0.35 -0.55 8.46 8.75 2pnhA1 SER 35 HA -0.06 0.10 0.58 -0.75 4.49 4.35 2pnhA1 SER 35 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 2pnhA1 SER 35 HB3 -0.15 0.10 -0.14 -0.04 3.93 3.70 2pnhA1 VAL 36 H -0.01 0.21 0.16 -0.55 8.24 8.05 2pnhA1 VAL 36 HA 0.02 0.18 0.80 -0.75 4.13 4.37 2pnhA1 VAL 36 HB -0.02 0.00 0.00 -0.04 2.12 2.07 2pnhA1 VAL 36 HG13 -0.09 -0.00 0.07 -0.04 0.97 0.91 2pnhA1 VAL 36 HG23 -0.09 -0.00 -0.13 -0.04 0.95 0.68 2pnhA1 GLN 37 H 0.03 0.74 0.25 -0.55 8.47 8.94 2pnhA1 GLN 37 HA -0.00 0.18 0.95 -0.75 4.36 4.73 2pnhA1 GLN 37 HB2 0.02 0.08 0.00 -0.04 2.15 2.22 2pnhA1 GLN 37 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 2pnhA1 GLN 37 HG2 0.09 -0.09 -0.29 -0.04 2.40 2.07 2pnhA1 GLN 37 HG3 0.05 0.02 -0.06 -0.04 2.39 2.35 2pnhA1 GLN 37 HE21 0.08 0.00 -0.03 -0.04 6.97 6.98 2pnhA1 GLN 37 HE22 0.17 -0.08 -0.17 -0.04 7.69 7.56 2pnhA1 GLU 38 H -0.01 0.19 0.16 -0.55 8.60 8.39 2pnhA1 GLU 38 HA 0.02 0.24 0.94 -0.75 4.29 4.74 2pnhA1 GLU 38 HB2 0.06 0.02 -0.09 -0.04 2.09 2.04 2pnhA1 GLU 38 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 2pnhA1 GLU 38 HG2 -0.01 -0.06 -0.21 -0.04 2.34 2.02 2pnhA1 GLU 38 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.20 2pnhA1 ALA 39 H -0.26 0.52 0.20 -0.55 8.40 8.32 2pnhA1 ALA 39 HA -0.12 0.06 0.55 -0.75 4.34 4.08 2pnhA1 ALA 39 HB3 -0.21 0.05 -0.01 -0.04 1.41 1.20 2pnhA1 ALA 40 H -0.08 0.18 0.11 -0.55 8.40 8.07 2pnhA1 ALA 40 HA -0.01 0.04 0.33 -0.75 4.34 3.94 2pnhA1 ALA 40 HB3 0.05 0.05 0.02 -0.04 1.41 1.48 2pnhA1 GLY 41 H -0.08 -0.04 -0.64 -0.55 8.43 7.11 2pnhA1 GLY 41 HA2 -0.02 -0.04 0.21 -0.51 4.01 3.65 2pnhA1 GLY 41 HA3 0.03 0.13 0.49 -0.51 4.01 4.14 2pnhA1 PHE 42 H -0.30 0.57 0.01 -0.55 8.34 8.06 2pnhA1 PHE 42 HA -0.16 0.10 0.66 -0.75 4.62 4.45 2pnhA1 PHE 42 HB2 -0.04 0.01 0.09 -0.04 3.15 3.17 2pnhA1 PHE 42 HB3 -0.04 0.04 -0.05 -0.04 3.06 2.97 2pnhA1 PHE 42 HD2 0.01 0.13 -0.23 -0.04 7.28 7.14 2pnhA1 PHE 42 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.24 2pnhA1 PHE 42 HZ 0.02 -0.04 -0.06 -0.04 7.32 7.20 2pnhA1 HIS 43 H -0.06 0.11 0.13 -0.55 8.41 8.04 2pnhA1 HIS 43 HA -0.01 0.25 0.65 -0.75 4.63 4.76 2pnhA1 HIS 43 HB2 0.08 -0.02 0.10 -0.04 3.26 3.38 2pnhA1 HIS 43 HB3 0.04 -0.00 -0.01 -0.04 3.20 3.19 2pnhA1 HIS 43 HD2 0.04 0.00 -0.01 -0.04 6.97 6.96 2pnhA1 HIS 43 HE1 0.01 -0.01 -0.11 -0.04 7.75 7.60 2pnhA1 ARG 44 H 0.09 0.57 0.35 -0.55 8.46 8.91 2pnhA1 ARG 44 HA 0.16 0.07 0.66 -0.75 4.34 4.48 2pnhA1 ARG 44 HB2 0.13 0.07 0.01 -0.04 1.90 2.07 2pnhA1 ARG 44 HB3 0.27 0.07 -0.04 -0.04 1.80 2.06 2pnhA1 ARG 44 HG2 -0.14 0.09 -0.10 -0.04 1.67 1.47 2pnhA1 ARG 44 HG3 0.01 -0.07 -0.07 -0.04 1.67 1.49 2pnhA1 ARG 44 HD2 0.14 0.01 -0.08 -0.04 3.22 3.26 2pnhA1 ARG 44 HD3 -0.10 -0.05 -0.10 -0.04 3.22 2.93 2pnhA1 GLN 45 H 0.09 0.12 0.15 -0.55 8.47 8.29 2pnhA1 GLN 45 HA 0.07 0.26 0.73 -0.75 4.36 4.67 2pnhA1 GLN 45 HB2 0.06 -0.04 0.17 -0.04 2.15 2.30 2pnhA1 GLN 45 HB3 0.09 -0.01 0.04 -0.04 2.02 2.10 2pnhA1 GLN 45 HG2 0.07 0.17 0.10 -0.04 2.40 2.70 2pnhA1 GLN 45 HG3 0.04 -0.04 0.01 -0.04 2.39 2.37 2pnhA1 GLN 45 HE21 0.09 -0.01 -0.06 -0.04 6.97 6.95 2pnhA1 GLN 45 HE22 0.14 0.02 -0.04 -0.04 7.69 7.76 2pnhA1 ALA 46 H 0.11 0.51 0.32 -0.55 8.40 8.79 2pnhA1 ALA 46 HA 0.15 0.17 0.83 -0.75 4.34 4.73 2pnhA1 ALA 46 HB3 0.15 -0.01 0.01 -0.04 1.41 1.52 2pnhA1 TRP 47 H 0.29 0.26 0.10 -0.55 7.97 8.08 2pnhA1 TRP 47 HA 0.07 0.39 1.01 -0.75 4.62 5.34 2pnhA1 TRP 47 HB2 0.01 -0.03 -0.05 -0.04 3.23 3.12 2pnhA1 TRP 47 HB3 0.03 -0.03 0.06 -0.04 3.23 3.24 2pnhA1 TRP 47 HD1 -0.01 -0.02 0.02 -0.04 7.22 7.17 2pnhA1 TRP 47 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.04 2pnhA1 TRP 47 HE3 0.02 -0.00 -0.12 -0.04 7.59 7.45 2pnhA1 TRP 47 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.33 2pnhA1 TRP 47 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.09 2pnhA1 TRP 47 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 2pnhA1 CYS 48 H -0.63 0.65 0.33 -0.55 8.50 8.30 2pnhA1 CYS 48 HA -1.18 0.06 0.37 -0.75 4.58 3.08 2pnhA1 CYS 48 HB2 -0.29 0.03 0.07 -0.04 2.97 2.74 2pnhA1 CYS 48 HB3 -0.19 0.10 -0.09 -0.04 2.97 2.75 2pnhA1 GLN 49 H -0.71 0.21 0.12 -0.55 8.47 7.54 2pnhA1 GLN 49 HA -0.30 0.21 0.95 -0.75 4.36 4.47 2pnhA1 GLN 49 HB2 -0.20 -0.01 0.16 -0.04 2.15 2.06 2pnhA1 GLN 49 HB3 -0.10 0.01 -0.06 -0.04 2.02 1.83 2pnhA1 GLN 49 HG2 -0.02 0.00 -0.06 -0.04 2.40 2.28 2pnhA1 GLN 49 HG3 -0.38 -0.05 -0.15 -0.04 2.39 1.76 2pnhA1 GLN 49 HE21 0.22 0.01 -0.04 -0.04 6.97 7.12 2pnhA1 GLN 49 HE22 0.21 -0.00 -0.06 -0.04 7.69 7.80 2pnhA1 MET 50 H -0.15 0.84 0.24 -0.55 8.47 8.84 2pnhA1 MET 50 HA -0.13 0.22 0.83 -0.75 4.52 4.68 2pnhA1 MET 50 HB2 -0.12 0.03 0.04 -0.04 2.15 2.05 2pnhA1 MET 50 HB3 -0.13 -0.02 -0.10 -0.04 2.03 1.73 2pnhA1 MET 50 HG2 -0.13 -0.02 -0.15 -0.04 2.63 2.29 2pnhA1 MET 50 HG3 -0.11 -0.04 -0.13 -0.04 2.56 2.23 2pnhA1 MET 50 HE3 -0.09 0.08 -0.03 -0.04 2.10 2.02 2pnhA1 PRO 51 HA -0.18 0.16 0.92 -0.51 4.44 4.84 2pnhA1 PRO 51 HB2 -0.14 -0.03 0.14 -0.04 2.28 2.20 2pnhA1 PRO 51 HB3 -0.13 0.04 0.10 -0.04 2.02 1.99 2pnhA1 PRO 51 HG2 -0.07 0.11 0.14 -0.04 2.03 2.16 2pnhA1 PRO 51 HG3 -0.08 -0.02 0.04 -0.04 2.03 1.94 2pnhA1 PRO 51 HD2 -0.10 0.22 0.33 -0.04 3.68 4.10 2pnhA1 PRO 51 HD3 -0.10 0.28 0.20 -0.04 3.65 3.99 2pnhA1 VAL 52 H -0.46 0.69 0.39 -0.55 8.24 8.31 2pnhA1 VAL 52 HA -0.36 0.34 1.01 -0.75 4.13 4.37 2pnhA1 VAL 52 HB -1.63 -0.07 -0.02 -0.04 2.12 0.35 2pnhA1 VAL 52 HG13 -0.30 0.01 -0.13 -0.04 0.97 0.50 2pnhA1 VAL 52 HG23 -0.27 0.00 -0.18 -0.04 0.95 0.46 2pnhA1 ILE 53 H -0.37 0.57 0.32 -0.55 8.25 8.22 2pnhA1 ILE 53 HA -0.23 0.33 1.02 -0.75 4.18 4.56 2pnhA1 ILE 53 HB -0.28 0.03 -0.07 -0.04 1.89 1.52 2pnhA1 ILE 53 HG12 -0.05 -0.08 -0.28 -0.04 1.49 1.04 2pnhA1 ILE 53 HG13 -0.05 0.08 -0.11 -0.04 1.21 1.09 2pnhA1 ILE 53 HG23 -0.74 -0.01 -0.05 -0.04 0.93 0.09 2pnhA1 ILE 53 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.63 2pnhA1 VAL 54 H -0.05 0.96 0.32 -0.55 8.24 8.92 2pnhA1 VAL 54 HA -0.01 0.16 0.96 -0.75 4.13 4.49 2pnhA1 VAL 54 HB 0.07 -0.03 0.13 -0.04 2.12 2.24 2pnhA1 VAL 54 HG13 0.04 0.04 -0.20 -0.04 0.97 0.81 2pnhA1 VAL 54 HG23 0.15 0.01 -0.16 -0.04 0.95 0.91 2pnhA1 SER 55 H 0.01 0.26 0.14 -0.55 8.46 8.33 2pnhA1 SER 55 HA -0.12 0.29 0.98 -0.75 4.49 4.89 2pnhA1 SER 55 HB2 0.09 0.02 0.05 -0.04 3.95 4.07 2pnhA1 SER 55 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.86 2pnhA1 GLY 56 H -0.32 0.42 0.22 -0.55 8.43 8.20 2pnhA1 GLY 56 HA2 -0.26 0.01 0.44 -0.51 4.01 3.69 2pnhA1 GLY 56 HA3 -0.08 0.10 0.67 -0.51 4.01 4.18 2pnhA1 HIS 57 H -0.09 0.16 0.20 -0.55 8.41 8.14 2pnhA1 HIS 57 HA -0.01 0.12 0.39 -0.75 4.63 4.38 2pnhA1 HIS 57 HB2 -0.00 -0.00 0.12 -0.04 3.26 3.34 2pnhA1 HIS 57 HB3 -0.00 0.03 0.10 -0.04 3.20 3.29 2pnhA1 HIS 57 HD2 -0.01 -0.02 0.10 -0.04 6.97 6.99 2pnhA1 HIS 57 HE1 -0.01 0.13 0.11 -0.04 7.75 7.93 2pnhA1 GLU 58 H 0.06 0.06 -0.16 -0.55 8.60 8.00 2pnhA1 GLU 58 HA 0.05 0.06 0.30 -0.75 4.29 3.95 2pnhA1 GLU 58 HB2 0.04 0.06 -0.00 -0.04 2.09 2.14 2pnhA1 GLU 58 HB3 0.04 -0.00 0.11 -0.04 1.99 2.09 2pnhA1 GLU 58 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 2pnhA1 GLU 58 HG3 0.03 -0.15 0.07 -0.04 2.34 2.25 2pnhA1 ASN 59 H 0.03 0.25 -0.25 -0.55 8.53 8.00 2pnhA1 ASN 59 HA 0.03 0.17 0.67 -0.75 4.76 4.88 2pnhA1 ASN 59 HB2 0.03 0.10 -0.04 -0.04 2.88 2.93 2pnhA1 ASN 59 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 2pnhA1 ASN 59 HD21 0.03 0.28 -0.17 -0.04 7.03 7.13 2pnhA1 ASN 59 HD22 0.03 0.08 -0.12 -0.04 7.74 7.69 2pnhA1 GLN 60 H 0.04 0.33 -0.33 -0.55 8.47 7.97 2pnhA1 GLN 60 HA 0.04 0.09 0.23 -0.75 4.36 3.97 2pnhA1 GLN 60 HB2 0.08 0.06 0.03 -0.04 2.15 2.28 2pnhA1 GLN 60 HB3 0.10 -0.01 -0.06 -0.04 2.02 2.02 2pnhA1 GLN 60 HG2 -0.00 0.21 0.03 -0.04 2.40 2.59 2pnhA1 GLN 60 HG3 0.00 -0.07 -0.08 -0.04 2.39 2.20 2pnhA1 GLN 60 HE21 -0.05 0.27 -0.49 -0.04 6.97 6.67 2pnhA1 GLN 60 HE22 -0.07 0.69 -0.29 -0.04 7.69 7.97 2pnhA1 ALA 61 H 0.06 0.20 -0.17 -0.55 8.40 7.95 2pnhA1 ALA 61 HA 0.13 0.09 0.24 -0.75 4.34 4.05 2pnhA1 ALA 61 HB3 0.03 0.02 0.05 -0.04 1.41 1.48 2pnhA1 ILE 62 H 0.05 0.17 -0.19 -0.55 8.25 7.72 2pnhA1 ILE 62 HA 0.03 0.08 0.33 -0.75 4.18 3.85 2pnhA1 ILE 62 HB 0.02 -0.00 0.08 -0.04 1.89 1.94 2pnhA1 ILE 62 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 2pnhA1 ILE 62 HG13 0.00 -0.00 0.06 -0.04 1.21 1.23 2pnhA1 ILE 62 HG23 0.02 0.05 -0.07 -0.04 0.93 0.89 2pnhA1 ILE 62 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 2pnhA1 THR 63 H 0.03 0.24 -0.46 -0.55 8.28 7.54 2pnhA1 THR 63 HA -0.12 -0.02 0.39 -0.75 4.39 3.89 2pnhA1 THR 63 HB -0.01 0.40 0.12 -0.04 4.32 4.79 2pnhA1 THR 63 HG23 -0.26 -0.02 -0.13 -0.04 1.22 0.77 2pnhA1 HIS 64 H 0.13 0.44 -0.39 -0.55 8.41 8.04 2pnhA1 HIS 64 HA -0.04 0.15 0.57 -0.75 4.63 4.56 2pnhA1 HIS 64 HB2 -0.01 0.14 0.09 -0.04 3.26 3.43 2pnhA1 HIS 64 HB3 -0.02 -0.04 0.12 -0.04 3.20 3.21 2pnhA1 HIS 64 HD2 -0.00 0.16 0.01 -0.04 6.97 7.10 2pnhA1 HIS 64 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 2pnhA1 SER 65 H -0.00 0.45 -0.32 -0.55 8.46 8.04 2pnhA1 SER 65 HA -0.00 0.12 0.76 -0.75 4.49 4.61 2pnhA1 SER 65 HB2 -0.02 0.19 0.12 -0.04 3.95 4.19 2pnhA1 SER 65 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.86 2pnhA1 ILE 66 H -0.12 0.22 -0.29 -0.55 8.25 7.52 2pnhA1 ILE 66 HA -0.15 -0.01 0.53 -0.75 4.18 3.80 2pnhA1 ILE 66 HB -0.35 0.22 0.18 -0.04 1.89 1.90 2pnhA1 ILE 66 HG12 -0.23 -0.03 -0.10 -0.04 1.49 1.09 2pnhA1 ILE 66 HG13 -0.16 0.05 -0.07 -0.04 1.21 1.00 2pnhA1 ILE 66 HG23 -0.65 -0.03 -0.15 -0.04 0.93 0.06 2pnhA1 ILE 66 HD13 -0.36 -0.03 -0.11 -0.04 0.88 0.34 2pnhA1 THR 67 H -0.10 0.17 0.24 -0.55 8.28 8.04 2pnhA1 THR 67 HA -0.08 0.16 0.68 -0.75 4.39 4.40 2pnhA1 THR 67 HB -0.03 -0.00 0.06 -0.04 4.32 4.30 2pnhA1 THR 67 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.01 2pnhA1 VAL 68 H -0.03 0.13 0.09 -0.55 8.24 7.88 2pnhA1 VAL 68 HA -0.01 0.18 0.50 -0.75 4.13 4.05 2pnhA1 VAL 68 HB -0.00 -0.03 0.14 -0.04 2.12 2.19 2pnhA1 VAL 68 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 2pnhA1 VAL 68 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.71 2pnhA1 GLY 69 H -0.01 0.38 0.30 -0.55 8.43 8.56 2pnhA1 GLY 69 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2pnhA1 GLY 69 HA3 -0.01 0.17 0.81 -0.51 4.01 4.47 2pnhA1 SER 70 H -0.04 0.49 0.03 -0.55 8.46 8.40 2pnhA1 SER 70 HA -0.03 0.07 0.54 -0.75 4.49 4.32 2pnhA1 SER 70 HB2 -0.09 0.00 0.23 -0.04 3.95 4.04 2pnhA1 SER 70 HB3 -0.07 0.04 -0.01 -0.04 3.93 3.85 2pnhA1 ARG 71 H -0.01 0.21 0.28 -0.55 8.46 8.39 2pnhA1 ARG 71 HA 0.00 0.31 1.13 -0.75 4.34 5.02 2pnhA1 ARG 71 HB2 -0.00 0.02 0.24 -0.04 1.90 2.12 2pnhA1 ARG 71 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 2pnhA1 ARG 71 HG2 0.00 0.00 -0.01 -0.04 1.67 1.63 2pnhA1 ARG 71 HG3 -0.00 0.09 0.01 -0.04 1.67 1.73 2pnhA1 ARG 71 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2pnhA1 ARG 71 HD3 0.00 -0.01 0.02 -0.04 3.22 3.18 2pnhA1 ILE 72 H 0.02 0.61 0.39 -0.55 8.25 8.71 2pnhA1 ILE 72 HA 0.00 0.16 1.01 -0.75 4.18 4.60 2pnhA1 ILE 72 HB 0.02 0.02 -0.02 -0.04 1.89 1.87 2pnhA1 ILE 72 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 2pnhA1 ILE 72 HG13 0.06 -0.03 -0.22 -0.04 1.21 0.98 2pnhA1 ILE 72 HG23 -0.05 -0.02 -0.28 -0.04 0.93 0.53 2pnhA1 ILE 72 HD13 0.11 -0.01 -0.20 -0.04 0.88 0.73 2pnhA1 THR 73 H 0.02 0.55 0.34 -0.55 8.28 8.64 2pnhA1 THR 73 HA 0.03 0.28 0.86 -0.75 4.39 4.80 2pnhA1 THR 73 HB 0.02 -0.06 0.07 -0.04 4.32 4.31 2pnhA1 THR 73 HG23 0.01 -0.00 -0.28 -0.04 1.22 0.91 2pnhA1 VAL 74 H 0.02 0.64 0.25 -0.55 8.24 8.60 2pnhA1 VAL 74 HA 0.03 0.26 1.07 -0.75 4.13 4.73 2pnhA1 VAL 74 HB -0.01 0.01 0.03 -0.04 2.12 2.12 2pnhA1 VAL 74 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 2pnhA1 VAL 74 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.81 2pnhA1 GLN 75 H 0.01 0.71 0.39 -0.55 8.47 9.04 2pnhA1 GLN 75 HA -0.00 0.36 1.08 -0.75 4.36 5.04 2pnhA1 GLN 75 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.06 2pnhA1 GLN 75 HB3 0.02 -0.06 0.16 -0.04 2.02 2.09 2pnhA1 GLN 75 HG2 0.03 -0.00 -0.14 -0.04 2.40 2.24 2pnhA1 GLN 75 HG3 0.01 0.03 -0.01 -0.04 2.39 2.39 2pnhA1 GLN 75 HE21 0.01 0.00 -0.06 -0.04 6.97 6.88 2pnhA1 GLN 75 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 2pnhA1 GLY 76 H 0.00 0.58 0.30 -0.55 8.43 8.76 2pnhA1 GLY 76 HA2 0.06 0.01 0.39 -0.51 4.01 3.96 2pnhA1 GLY 76 HA3 -0.06 0.36 0.64 -0.51 4.01 4.44 2pnhA1 PHE 77 H -0.28 0.36 0.28 -0.55 8.34 8.15 2pnhA1 PHE 77 HA -0.00 0.07 0.86 -0.75 4.62 4.79 2pnhA1 PHE 77 HB2 -0.03 0.07 0.10 -0.04 3.15 3.25 2pnhA1 PHE 77 HB3 -0.02 0.12 0.07 -0.04 3.06 3.19 2pnhA1 PHE 77 HD2 -0.05 0.07 -0.10 -0.04 7.28 7.16 2pnhA1 PHE 77 HE2 -0.28 -0.01 -0.04 -0.04 7.38 7.01 2pnhA1 PHE 77 HZ -0.24 -0.02 -0.02 -0.04 7.32 7.00 2pnhA1 ILE 78 H 0.13 0.09 0.13 -0.55 8.25 8.05 2pnhA1 ILE 78 HA 0.02 0.38 1.09 -0.75 4.18 4.92 2pnhA1 ILE 78 HB 0.01 0.00 0.01 -0.04 1.89 1.88 2pnhA1 ILE 78 HG12 0.04 -0.06 0.05 -0.04 1.49 1.48 2pnhA1 ILE 78 HG13 0.04 0.03 -0.21 -0.04 1.21 1.03 2pnhA1 ILE 78 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2pnhA1 ILE 78 HD13 0.00 0.00 -0.07 -0.04 0.88 0.78 2pnhA1 SER 79 H 0.08 0.47 0.32 -0.55 8.46 8.79 2pnhA1 SER 79 HA 0.07 0.09 0.74 -0.75 4.49 4.64 2pnhA1 SER 79 HB2 0.16 0.07 -0.10 -0.04 3.95 4.04 2pnhA1 SER 79 HB3 0.30 -0.00 -0.03 -0.04 3.93 4.15 2pnhA1 CYS 80 H -0.03 0.20 0.17 -0.55 8.50 8.29 2pnhA1 CYS 80 HA 0.05 0.42 1.12 -0.75 4.58 5.41 2pnhA1 CYS 80 HB2 -0.03 -0.02 0.00 -0.04 2.97 2.87 2pnhA1 CYS 80 HB3 -0.00 0.04 -0.09 -0.04 2.97 2.88 2pnhA1 HIS 81 H 0.11 0.53 0.34 -0.55 8.41 8.85 2pnhA1 HIS 81 HA 0.01 0.13 0.79 -0.75 4.63 4.80 2pnhA1 HIS 81 HB2 0.00 0.04 0.03 -0.04 3.26 3.30 2pnhA1 HIS 81 HB3 0.00 0.02 0.06 -0.04 3.20 3.24 2pnhA1 HIS 81 HD2 0.05 -0.00 -0.33 -0.04 6.97 6.64 2pnhA1 HIS 81 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2pnhA1 LYS 82 H 0.11 0.07 0.07 -0.55 8.42 8.12 2pnhA1 LYS 82 HA 0.04 0.49 0.53 -0.75 4.32 4.62 2pnhA1 LYS 82 HB2 0.01 -0.07 -0.16 -0.04 1.87 1.61 2pnhA1 LYS 82 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 2pnhA1 LYS 82 HG2 0.01 0.01 0.19 -0.04 1.46 1.63 2pnhA1 LYS 82 HG3 0.02 0.09 -0.59 -0.04 1.46 0.94 2pnhA1 LYS 82 HD2 0.01 0.06 -0.05 -0.04 1.69 1.67 2pnhA1 LYS 82 HD3 0.00 -0.06 -0.17 -0.04 1.68 1.41 2pnhA1 LYS 82 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2pnhA1 LYS 82 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2pnhA1 LEU 87 HA 0.01 -0.02 0.27 -0.75 4.35 3.85 2pnhA1 LEU 87 HB2 0.01 -0.07 -0.37 -0.04 1.64 1.17 2pnhA1 LEU 87 HB3 0.01 0.03 0.21 -0.04 1.64 1.85 2pnhA1 LEU 87 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 2pnhA1 LEU 87 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 2pnhA1 LEU 87 HD23 0.01 0.00 0.03 -0.04 0.89 0.90 2pnhA1 SER 88 H 0.01 0.08 0.07 -0.55 8.46 8.08 2pnhA1 SER 88 HA 0.02 0.38 0.64 -0.75 4.49 4.78 2pnhA1 SER 88 HB2 0.01 -0.02 -0.11 -0.04 3.95 3.79 2pnhA1 SER 88 HB3 0.01 -0.03 -0.09 -0.04 3.93 3.77 2pnhA1 LYS 89 H 0.04 0.63 0.35 -0.55 8.42 8.89 2pnhA1 LYS 89 HA 0.00 0.11 0.89 -0.75 4.32 4.57 2pnhA1 LYS 89 HB2 -0.00 0.02 0.04 -0.04 1.87 1.88 2pnhA1 LYS 89 HB3 0.01 0.05 -0.12 -0.04 1.79 1.68 2pnhA1 LYS 89 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 2pnhA1 LYS 89 HG3 0.05 0.05 0.11 -0.04 1.46 1.62 2pnhA1 LYS 89 HD2 0.01 0.07 -0.41 -0.04 1.69 1.31 2pnhA1 LYS 89 HD3 -0.02 -0.00 -0.11 -0.04 1.68 1.51 2pnhA1 LYS 89 HE2 0.11 -0.15 0.00 -0.04 2.99 2.92 2pnhA1 LYS 89 HE3 0.00 -0.00 -0.12 -0.04 2.99 2.82 2pnhA1 MET 90 H -0.01 0.16 0.18 -0.55 8.47 8.25 2pnhA1 MET 90 HA 0.01 0.21 0.82 -0.75 4.52 4.81 2pnhA1 MET 90 HB2 -0.01 -0.03 -0.03 -0.04 2.15 2.04 2pnhA1 MET 90 HB3 -0.03 0.01 0.11 -0.04 2.03 2.07 2pnhA1 MET 90 HG2 -0.04 0.00 -0.28 -0.04 2.63 2.27 2pnhA1 MET 90 HG3 -0.01 -0.03 -0.05 -0.04 2.56 2.43 2pnhA1 MET 90 HE3 -0.05 -0.00 -0.13 -0.04 2.10 1.88 2pnhA1 VAL 91 H 0.02 0.62 0.41 -0.55 8.24 8.75 2pnhA1 VAL 91 HA -0.11 0.25 0.88 -0.75 4.13 4.40 2pnhA1 VAL 91 HB -0.03 -0.00 0.04 -0.04 2.12 2.08 2pnhA1 VAL 91 HG13 -0.36 -0.02 -0.35 -0.04 0.97 0.20 2pnhA1 VAL 91 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.60 2pnhA1 LEU 92 H -0.18 0.91 0.28 -0.55 8.37 8.83 2pnhA1 LEU 92 HA -0.12 0.19 0.89 -0.75 4.35 4.57 2pnhA1 LEU 92 HB2 -0.12 -0.03 -0.07 -0.04 1.64 1.38 2pnhA1 LEU 92 HB3 -0.18 0.04 0.09 -0.04 1.64 1.55 2pnhA1 LEU 92 HG -0.14 -0.08 -0.47 -0.04 1.64 0.91 2pnhA1 LEU 92 HD13 -0.10 0.03 -0.35 -0.04 0.93 0.48 2pnhA1 LEU 92 HD23 -0.08 0.00 -0.22 -0.04 0.89 0.55 2pnhA1 HIS 93 H -0.25 0.74 0.21 -0.55 8.41 8.57 2pnhA1 HIS 93 HA -0.29 0.10 0.83 -0.75 4.63 4.52 2pnhA1 HIS 93 HB2 -1.84 0.00 0.22 -0.04 3.26 1.60 2pnhA1 HIS 93 HB3 -0.67 0.03 0.04 -0.04 3.20 2.55 2pnhA1 HIS 93 HD2 -0.22 0.11 -0.13 -0.04 6.97 6.68 2pnhA1 HIS 93 HE1 0.03 -0.02 -0.08 -0.04 7.75 7.64 2pnhA1 ALA 94 H -0.16 0.52 0.30 -0.55 8.40 8.50 2pnhA1 ALA 94 HA -0.07 0.02 0.30 -0.75 4.34 3.84 2pnhA1 ALA 94 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 2pnhA1 GLU 95 H 0.00 0.75 0.61 -0.55 8.60 9.41 2pnhA1 GLU 95 HA 0.05 0.14 0.91 -0.75 4.29 4.64 2pnhA1 GLU 95 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 2pnhA1 GLU 95 HB3 0.07 -0.05 0.11 -0.04 1.99 2.08 2pnhA1 GLU 95 HG2 0.16 0.04 -0.00 -0.04 2.34 2.49 2pnhA1 GLU 95 HG3 0.09 0.06 -0.01 -0.04 2.34 2.43 2pnhA1 GLN 96 H 0.02 0.47 0.42 -0.55 8.47 8.83 2pnhA1 GLN 96 HA 0.03 0.15 0.68 -0.75 4.36 4.46 2pnhA1 GLN 96 HB2 0.02 -0.08 0.08 -0.04 2.15 2.13 2pnhA1 GLN 96 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 2pnhA1 GLN 96 HG2 0.02 0.13 -0.01 -0.04 2.40 2.51 2pnhA1 GLN 96 HG3 0.03 -0.05 -0.27 -0.04 2.39 2.06 2pnhA1 GLN 96 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2pnhA1 GLN 96 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2pnhA1 ILE 97 H 0.03 0.25 0.12 -0.55 8.25 8.10 2pnhA1 ILE 97 HA 0.04 0.31 1.02 -0.75 4.18 4.79 2pnhA1 ILE 97 HB 0.03 -0.03 0.05 -0.04 1.89 1.90 2pnhA1 ILE 97 HG12 0.11 0.03 -0.08 -0.04 1.49 1.51 2pnhA1 ILE 97 HG13 0.06 -0.13 -0.49 -0.04 1.21 0.61 2pnhA1 ILE 97 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.69 2pnhA1 ILE 97 HD13 0.11 0.01 -0.13 -0.04 0.88 0.83 2pnhA1 GLU 98 H 0.02 0.68 0.27 -0.55 8.60 9.02 2pnhA1 GLU 98 HA 0.01 0.18 1.00 -0.75 4.29 4.73 2pnhA1 GLU 98 HB2 0.01 0.00 -0.05 -0.04 2.09 2.02 2pnhA1 GLU 98 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 2pnhA1 GLU 98 HG2 0.01 0.08 -0.37 -0.04 2.34 2.02 2pnhA1 GLU 98 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 2pnhA1 LEU 99 H 0.00 0.18 0.09 -0.55 8.37 8.10 2pnhA1 LEU 99 HA -0.01 0.14 0.79 -0.75 4.35 4.52 2pnhA1 LEU 99 HB2 -0.01 -0.04 0.19 -0.04 1.64 1.74 2pnhA1 LEU 99 HB3 -0.01 0.10 0.03 -0.04 1.64 1.71 2pnhA1 LEU 99 HG -0.01 -0.06 -0.06 -0.04 1.64 1.46 2pnhA1 LEU 99 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2pnhA1 LEU 99 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 2pnhA1 ILE 100 H -0.00 0.46 0.22 -0.55 8.25 8.37 2pnhA1 ILE 100 HA 0.00 0.12 0.40 -0.75 4.18 3.94 2pnhA1 ILE 100 HB 0.00 0.07 -0.01 -0.04 1.89 1.92 2pnhA1 ILE 100 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.31 2pnhA1 ILE 100 HG13 0.01 0.02 -0.17 -0.04 1.21 1.03 2pnhA1 ILE 100 HG23 0.00 -0.00 0.01 -0.04 0.93 0.90 2pnhA1 ILE 100 HD13 0.01 -0.01 -0.22 -0.04 0.88 0.62