============================================================================= 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 33.243 22.571 26.638 -99.200 -91.000 PHE 29 1.000 29.851 26.703 16.895 -99.200 -91.000 HIS 33 0.900 17.811 31.320 11.565 -99.200 -91.000 PHE 42 1.000 0.551 40.303 6.285 -99.200 -91.000 HIS 43 0.900 6.444 35.890 3.043 -99.200 -91.000 TRP 47 1.040 19.823 38.298 14.748 -99.200 -91.000 TRP6 47 1.020 19.692 38.876 17.041 -99.200 -91.000 HIS 57 0.900 35.920 10.392 20.125 -99.200 -91.000 HIS 64 0.900 40.044 20.317 15.761 -99.200 -91.000 PHE 77 1.000 20.959 18.636 25.365 -99.200 -91.000 HIS 81 0.900 23.059 26.521 31.205 -99.200 -91.000 HIS 87 0.900 24.514 21.827 26.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pnhB1 MET 1 HA -0.02 -0.13 0.23 -0.75 4.52 3.85 2pnhB1 MET 1 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.10 2pnhB1 MET 1 HB3 -0.02 0.06 -0.07 -0.04 2.03 1.95 2pnhB1 MET 1 HG2 -0.03 -0.02 0.04 -0.04 2.63 2.58 2pnhB1 MET 1 HG3 -0.03 0.00 0.01 -0.04 2.56 2.51 2pnhB1 MET 1 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.06 2pnhB1 THR 2 H -0.01 0.05 0.08 -0.55 8.28 7.85 2pnhB1 THR 2 HA -0.01 0.02 0.39 -0.75 4.39 4.04 2pnhB1 THR 2 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 2pnhB1 THR 2 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2pnhB1 ASN 3 H 0.01 0.19 0.11 -0.55 8.53 8.29 2pnhB1 ASN 3 HA 0.03 0.07 0.50 -0.75 4.76 4.61 2pnhB1 ASN 3 HB2 0.01 0.14 -0.00 -0.04 2.88 2.99 2pnhB1 ASN 3 HB3 0.02 0.01 0.22 -0.04 2.79 3.00 2pnhB1 ASN 3 HD21 0.16 0.49 0.22 -0.04 7.03 7.86 2pnhB1 ASN 3 HD22 0.05 0.01 0.09 -0.04 7.74 7.85 2pnhB1 ARG 4 H 0.03 0.23 0.02 -0.55 8.46 8.18 2pnhB1 ARG 4 HA 0.06 0.36 1.00 -0.75 4.34 5.00 2pnhB1 ARG 4 HB2 0.03 -0.05 -0.20 -0.04 1.90 1.63 2pnhB1 ARG 4 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 2pnhB1 ARG 4 HG2 0.02 0.03 -0.13 -0.04 1.67 1.55 2pnhB1 ARG 4 HG3 0.04 0.02 -0.01 -0.04 1.67 1.68 2pnhB1 ARG 4 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 2pnhB1 ARG 4 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.11 2pnhB1 LEU 5 H 0.02 0.75 0.32 -0.55 8.37 8.92 2pnhB1 LEU 5 HA -0.02 0.15 0.92 -0.75 4.35 4.65 2pnhB1 LEU 5 HB2 -0.02 -0.03 -0.06 -0.04 1.64 1.50 2pnhB1 LEU 5 HB3 -0.03 -0.02 -0.05 -0.04 1.64 1.50 2pnhB1 LEU 5 HG -0.06 0.02 -0.34 -0.04 1.64 1.21 2pnhB1 LEU 5 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 2pnhB1 LEU 5 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.60 2pnhB1 VAL 6 H -0.03 0.25 0.11 -0.55 8.24 8.02 2pnhB1 VAL 6 HA -0.02 0.34 0.99 -0.75 4.13 4.69 2pnhB1 VAL 6 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 2pnhB1 VAL 6 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 2pnhB1 VAL 6 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 2pnhB1 LEU 7 H -0.03 0.77 0.23 -0.55 8.37 8.80 2pnhB1 LEU 7 HA -0.11 0.14 0.94 -0.75 4.35 4.57 2pnhB1 LEU 7 HB2 -0.10 -0.05 -0.31 -0.04 1.64 1.14 2pnhB1 LEU 7 HB3 -0.06 -0.02 -0.06 -0.04 1.64 1.46 2pnhB1 LEU 7 HG -0.13 0.14 -0.20 -0.04 1.64 1.42 2pnhB1 LEU 7 HD13 -0.48 -0.01 -0.01 -0.04 0.93 0.38 2pnhB1 LEU 7 HD23 -0.12 -0.02 -0.16 -0.04 0.89 0.55 2pnhB1 SER 8 H 0.02 0.17 0.16 -0.55 8.46 8.26 2pnhB1 SER 8 HA 0.05 0.33 1.14 -0.75 4.49 5.25 2pnhB1 SER 8 HB2 0.11 -0.01 0.04 -0.04 3.95 4.05 2pnhB1 SER 8 HB3 0.06 0.04 0.05 -0.04 3.93 4.04 2pnhB1 GLY 9 H 0.06 0.59 0.34 -0.55 8.43 8.86 2pnhB1 GLY 9 HA2 0.06 0.01 0.45 -0.51 4.01 4.02 2pnhB1 GLY 9 HA3 0.08 0.07 0.24 -0.51 4.01 3.89 2pnhB1 THR 10 H 0.04 0.69 0.38 -0.55 8.28 8.85 2pnhB1 THR 10 HA 0.01 0.41 1.07 -0.75 4.39 5.13 2pnhB1 THR 10 HB 0.02 0.01 -0.06 -0.04 4.32 4.25 2pnhB1 THR 10 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 2pnhB1 VAL 11 H -0.02 0.49 0.29 -0.55 8.24 8.44 2pnhB1 VAL 11 HA 0.07 0.20 0.73 -0.75 4.13 4.37 2pnhB1 VAL 11 HB -0.07 -0.07 0.28 -0.04 2.12 2.22 2pnhB1 VAL 11 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 2pnhB1 VAL 11 HG23 -0.23 0.06 0.04 -0.04 0.95 0.77 2pnhB1 CYS 12 H 0.08 0.51 0.38 -0.55 8.50 8.93 2pnhB1 CYS 12 HA 0.04 0.16 0.87 -0.75 4.58 4.89 2pnhB1 CYS 12 HB2 0.07 -0.00 0.11 -0.04 2.97 3.11 2pnhB1 CYS 12 HB3 0.07 0.03 -0.05 -0.04 2.97 2.98 2pnhB1 ARG 13 H 0.08 0.19 0.17 -0.55 8.46 8.35 2pnhB1 ARG 13 HA 0.04 0.14 0.65 -0.75 4.34 4.42 2pnhB1 ARG 13 HB2 0.05 -0.03 -0.08 -0.04 1.90 1.80 2pnhB1 ARG 13 HB3 0.07 -0.09 0.03 -0.04 1.80 1.76 2pnhB1 ARG 13 HG2 0.03 0.02 -0.04 -0.04 1.67 1.64 2pnhB1 ARG 13 HG3 0.03 -0.00 0.09 -0.04 1.67 1.74 2pnhB1 ARG 13 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 2pnhB1 ARG 13 HD3 0.03 0.09 0.10 -0.04 3.22 3.40 2pnhB1 ALA 14 H 0.02 0.11 0.08 -0.55 8.40 8.07 2pnhB1 ALA 14 HA 0.00 0.03 0.39 -0.75 4.34 4.00 2pnhB1 ALA 14 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2pnhB1 PRO 15 HA 0.15 0.31 0.69 -0.51 4.44 5.08 2pnhB1 PRO 15 HB2 0.00 0.01 -0.09 -0.04 2.28 2.16 2pnhB1 PRO 15 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 2pnhB1 PRO 15 HG2 -0.05 0.03 0.12 -0.04 2.03 2.09 2pnhB1 PRO 15 HG3 -0.12 0.16 -0.05 -0.04 2.03 1.99 2pnhB1 PRO 15 HD2 -0.03 -0.03 0.22 -0.04 3.68 3.80 2pnhB1 PRO 15 HD3 -0.06 0.08 0.05 -0.04 3.65 3.68 2pnhB1 LEU 16 H 0.06 0.66 0.41 -0.55 8.37 8.95 2pnhB1 LEU 16 HA -0.03 0.14 0.87 -0.75 4.35 4.57 2pnhB1 LEU 16 HB2 -0.03 -0.00 -0.03 -0.04 1.64 1.54 2pnhB1 LEU 16 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 2pnhB1 LEU 16 HG 0.02 0.16 0.14 -0.04 1.64 1.92 2pnhB1 LEU 16 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 2pnhB1 LEU 16 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2pnhB1 ARG 17 H -0.06 0.18 0.14 -0.55 8.46 8.16 2pnhB1 ARG 17 HA -0.10 0.28 0.99 -0.75 4.34 4.75 2pnhB1 ARG 17 HB2 -0.07 -0.03 0.13 -0.04 1.90 1.89 2pnhB1 ARG 17 HB3 -0.07 0.04 0.05 -0.04 1.80 1.77 2pnhB1 ARG 17 HG2 -0.11 -0.05 0.00 -0.04 1.67 1.47 2pnhB1 ARG 17 HG3 -0.15 0.00 0.01 -0.04 1.67 1.49 2pnhB1 ARG 17 HD2 -0.15 -0.01 -0.08 -0.04 3.22 2.93 2pnhB1 ARG 17 HD3 -0.08 -0.00 -0.15 -0.04 3.22 2.95 2pnhB1 LYS 18 H -0.35 0.57 0.37 -0.55 8.42 8.45 2pnhB1 LYS 18 HA -0.13 0.16 0.82 -0.75 4.32 4.42 2pnhB1 LYS 18 HB2 -0.79 -0.00 0.00 -0.04 1.87 1.04 2pnhB1 LYS 18 HB3 -0.16 -0.02 0.03 -0.04 1.79 1.60 2pnhB1 LYS 18 HG2 -0.10 -0.01 -0.32 -0.04 1.46 0.99 2pnhB1 LYS 18 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.31 2pnhB1 LYS 18 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2pnhB1 LYS 18 HD3 -0.05 0.04 -0.02 -0.04 1.68 1.62 2pnhB1 LYS 18 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 2pnhB1 LYS 18 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 2pnhB1 VAL 19 H -0.07 0.22 0.10 -0.55 8.24 7.95 2pnhB1 VAL 19 HA -0.03 0.15 0.83 -0.75 4.13 4.32 2pnhB1 VAL 19 HB -0.01 -0.03 0.04 -0.04 2.12 2.07 2pnhB1 VAL 19 HG13 0.01 0.04 -0.26 -0.04 0.97 0.72 2pnhB1 VAL 19 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.67 2pnhB1 SER 20 H 0.12 0.69 0.12 -0.55 8.46 8.84 2pnhB1 SER 20 HA 0.10 0.13 0.61 -0.75 4.49 4.58 2pnhB1 SER 20 HB2 0.07 0.00 0.10 -0.04 3.95 4.08 2pnhB1 SER 20 HB3 0.16 0.11 0.10 -0.04 3.93 4.26 2pnhB1 PRO 21 HA 0.02 0.12 0.39 -0.51 4.44 4.46 2pnhB1 PRO 21 HB2 0.02 0.02 -0.01 -0.04 2.28 2.28 2pnhB1 PRO 21 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2pnhB1 PRO 21 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 2pnhB1 PRO 21 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2pnhB1 PRO 21 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 2pnhB1 PRO 21 HD3 0.05 0.18 0.25 -0.04 3.65 4.08 2pnhB1 SER 22 H 0.04 0.02 -0.55 -0.55 8.46 7.42 2pnhB1 SER 22 HA 0.02 0.21 0.64 -0.75 4.49 4.61 2pnhB1 SER 22 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 2pnhB1 SER 22 HB3 0.02 0.00 0.02 -0.04 3.93 3.93 2pnhB1 GLY 23 H 0.03 0.46 -0.46 -0.55 8.43 7.92 2pnhB1 GLY 23 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 2pnhB1 GLY 23 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 2pnhB1 ILE 24 H 0.05 -0.02 -0.47 -0.55 8.25 7.26 2pnhB1 ILE 24 HA 0.06 0.20 0.76 -0.75 4.18 4.44 2pnhB1 ILE 24 HB 0.09 -0.09 0.07 -0.04 1.89 1.91 2pnhB1 ILE 24 HG12 0.05 0.05 -0.07 -0.04 1.49 1.47 2pnhB1 ILE 24 HG13 0.05 0.03 -0.19 -0.04 1.21 1.05 2pnhB1 ILE 24 HG23 0.09 0.06 0.01 -0.04 0.93 1.04 2pnhB1 ILE 24 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 2pnhB1 PRO 25 HA -0.01 0.20 0.92 -0.51 4.44 5.04 2pnhB1 PRO 25 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 2pnhB1 PRO 25 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2pnhB1 PRO 25 HG2 0.08 -0.06 0.05 -0.04 2.03 2.06 2pnhB1 PRO 25 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 2pnhB1 PRO 25 HD2 0.06 -0.01 0.33 -0.04 3.68 4.02 2pnhB1 PRO 25 HD3 0.04 0.36 0.22 -0.04 3.65 4.22 2pnhB1 HIS 26 H -0.26 0.52 0.30 -0.55 8.41 8.42 2pnhB1 HIS 26 HA 0.03 0.21 0.55 -0.75 4.63 4.66 2pnhB1 HIS 26 HB2 -0.00 0.02 -0.10 -0.04 3.26 3.13 2pnhB1 HIS 26 HB3 0.02 0.00 -0.09 -0.04 3.20 3.09 2pnhB1 HIS 26 HD2 -0.05 0.04 -0.34 -0.04 6.97 6.58 2pnhB1 HIS 26 HE1 -0.00 -0.00 -0.22 -0.04 7.75 7.48 2pnhB1 CYS 27 H 0.13 0.75 0.36 -0.55 8.50 9.18 2pnhB1 CYS 27 HA 0.01 0.29 1.11 -0.75 4.58 5.23 2pnhB1 CYS 27 HB2 0.05 -0.01 -0.05 -0.04 2.97 2.92 2pnhB1 CYS 27 HB3 0.13 -0.01 0.16 -0.04 2.97 3.21 2pnhB1 GLN 28 H 0.05 0.67 0.39 -0.55 8.47 9.03 2pnhB1 GLN 28 HA -0.14 0.43 1.22 -0.75 4.36 5.11 2pnhB1 GLN 28 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 2pnhB1 GLN 28 HB3 -0.06 0.01 0.04 -0.04 2.02 1.98 2pnhB1 GLN 28 HG2 0.03 0.01 -0.09 -0.04 2.40 2.31 2pnhB1 GLN 28 HG3 0.23 -0.06 -0.22 -0.04 2.39 2.30 2pnhB1 GLN 28 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.86 2pnhB1 GLN 28 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.62 2pnhB1 PHE 29 H -0.51 0.55 0.39 -0.55 8.34 8.22 2pnhB1 PHE 29 HA -0.02 0.17 0.39 -0.75 4.62 4.41 2pnhB1 PHE 29 HB2 -0.02 0.05 0.10 -0.04 3.15 3.24 2pnhB1 PHE 29 HB3 -0.02 0.04 -0.04 -0.04 3.06 2.99 2pnhB1 PHE 29 HD2 -0.02 0.00 -0.45 -0.04 7.28 6.77 2pnhB1 PHE 29 HE2 -0.02 -0.01 -0.22 -0.04 7.38 7.09 2pnhB1 PHE 29 HZ -0.03 -0.03 -0.19 -0.04 7.32 7.03 2pnhB1 VAL 30 H 0.18 0.22 0.18 -0.55 8.24 8.28 2pnhB1 VAL 30 HA -0.05 0.25 0.95 -0.75 4.13 4.52 2pnhB1 VAL 30 HB 0.05 -0.10 -0.01 -0.04 2.12 2.02 2pnhB1 VAL 30 HG13 -0.01 0.01 -0.35 -0.04 0.97 0.58 2pnhB1 VAL 30 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.75 2pnhB1 LEU 31 H -0.02 0.89 0.20 -0.55 8.37 8.89 2pnhB1 LEU 31 HA 0.13 0.16 0.84 -0.75 4.35 4.72 2pnhB1 LEU 31 HB2 0.25 -0.02 -0.19 -0.04 1.64 1.64 2pnhB1 LEU 31 HB3 0.02 0.06 0.05 -0.04 1.64 1.72 2pnhB1 LEU 31 HG 0.05 -0.01 -0.52 -0.04 1.64 1.13 2pnhB1 LEU 31 HD13 0.11 0.01 -0.36 -0.04 0.93 0.64 2pnhB1 LEU 31 HD23 0.06 0.01 -0.27 -0.04 0.89 0.65 2pnhB1 GLU 32 H 0.05 0.87 0.34 -0.55 8.60 9.31 2pnhB1 GLU 32 HA -0.09 0.25 1.08 -0.75 4.29 4.77 2pnhB1 GLU 32 HB2 0.09 -0.06 0.05 -0.04 2.09 2.13 2pnhB1 GLU 32 HB3 0.08 -0.00 0.19 -0.04 1.99 2.22 2pnhB1 GLU 32 HG2 0.20 -0.03 -0.21 -0.04 2.34 2.26 2pnhB1 GLU 32 HG3 0.15 0.10 0.03 -0.04 2.34 2.57 2pnhB1 HIS 33 H -0.14 0.76 0.45 -0.55 8.41 8.94 2pnhB1 HIS 33 HA -0.01 0.14 1.00 -0.75 4.63 5.00 2pnhB1 HIS 33 HB2 -0.07 0.06 -0.03 -0.04 3.26 3.18 2pnhB1 HIS 33 HB3 -0.17 -0.08 0.12 -0.04 3.20 3.03 2pnhB1 HIS 33 HD2 -0.03 -0.09 -0.40 -0.04 6.97 6.41 2pnhB1 HIS 33 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 2pnhB1 ARG 34 H -0.43 0.26 0.17 -0.55 8.46 7.91 2pnhB1 ARG 34 HA -0.08 0.27 0.84 -0.75 4.34 4.63 2pnhB1 ARG 34 HB2 0.14 0.01 -0.14 -0.04 1.90 1.87 2pnhB1 ARG 34 HB3 -0.01 -0.03 0.12 -0.04 1.80 1.84 2pnhB1 ARG 34 HG2 0.02 -0.00 -0.09 -0.04 1.67 1.56 2pnhB1 ARG 34 HG3 0.15 0.02 0.08 -0.04 1.67 1.88 2pnhB1 ARG 34 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.17 2pnhB1 ARG 34 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.15 2pnhB1 SER 35 H -0.12 0.71 0.36 -0.55 8.46 8.87 2pnhB1 SER 35 HA -0.06 0.14 0.82 -0.75 4.49 4.63 2pnhB1 SER 35 HB2 0.06 0.02 0.11 -0.04 3.95 4.11 2pnhB1 SER 35 HB3 -0.10 0.00 -0.16 -0.04 3.93 3.63 2pnhB1 VAL 36 H 0.02 0.18 0.19 -0.55 8.24 8.08 2pnhB1 VAL 36 HA 0.06 0.26 1.04 -0.75 4.13 4.74 2pnhB1 VAL 36 HB -0.01 -0.03 0.14 -0.04 2.12 2.18 2pnhB1 VAL 36 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 2pnhB1 VAL 36 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 2pnhB1 GLN 37 H 0.10 0.94 0.35 -0.55 8.47 9.31 2pnhB1 GLN 37 HA 0.09 0.16 0.90 -0.75 4.36 4.76 2pnhB1 GLN 37 HB2 0.09 0.02 -0.06 -0.04 2.15 2.16 2pnhB1 GLN 37 HB3 0.07 -0.02 0.07 -0.04 2.02 2.10 2pnhB1 GLN 37 HG2 0.12 -0.06 -0.40 -0.04 2.40 2.02 2pnhB1 GLN 37 HG3 0.09 0.00 -0.10 -0.04 2.39 2.34 2pnhB1 GLN 37 HE21 0.09 -0.00 -0.03 -0.04 6.97 6.99 2pnhB1 GLN 37 HE22 0.17 -0.07 -0.16 -0.04 7.69 7.59 2pnhB1 GLU 38 H 0.08 0.18 0.17 -0.55 8.60 8.48 2pnhB1 GLU 38 HA 0.08 0.34 1.02 -0.75 4.29 4.97 2pnhB1 GLU 38 HB2 0.09 -0.00 -0.02 -0.04 2.09 2.12 2pnhB1 GLU 38 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 2pnhB1 GLU 38 HG2 -0.04 -0.10 -0.14 -0.04 2.34 2.01 2pnhB1 GLU 38 HG3 -0.11 0.09 -0.17 -0.04 2.34 2.11 2pnhB1 ALA 39 H 0.05 0.85 0.35 -0.55 8.40 9.10 2pnhB1 ALA 39 HA 0.04 0.08 0.79 -0.75 4.34 4.50 2pnhB1 ALA 39 HB3 0.06 0.04 -0.06 -0.04 1.41 1.40 2pnhB1 ALA 40 H 0.03 0.19 0.14 -0.55 8.40 8.22 2pnhB1 ALA 40 HA 0.03 0.04 0.32 -0.75 4.34 3.99 2pnhB1 ALA 40 HB3 0.09 0.05 0.04 -0.04 1.41 1.56 2pnhB1 GLY 41 H -0.02 -0.00 -0.37 -0.55 8.43 7.49 2pnhB1 GLY 41 HA2 -0.15 -0.02 0.20 -0.51 4.01 3.53 2pnhB1 GLY 41 HA3 -0.19 0.11 0.52 -0.51 4.01 3.93 2pnhB1 PHE 42 H 0.03 0.28 -0.20 -0.55 8.34 7.89 2pnhB1 PHE 42 HA -0.19 0.15 0.85 -0.75 4.62 4.68 2pnhB1 PHE 42 HB2 -0.03 0.14 -0.04 -0.04 3.15 3.17 2pnhB1 PHE 42 HB3 -0.02 0.01 -0.07 -0.04 3.06 2.94 2pnhB1 PHE 42 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.18 2pnhB1 PHE 42 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 2pnhB1 PHE 42 HZ -0.01 -0.04 0.01 -0.04 7.32 7.24 2pnhB1 HIS 43 H 0.14 0.16 0.13 -0.55 8.41 8.29 2pnhB1 HIS 43 HA 0.08 0.23 0.83 -0.75 4.63 5.02 2pnhB1 HIS 43 HB2 0.09 -0.02 0.17 -0.04 3.26 3.46 2pnhB1 HIS 43 HB3 0.06 0.03 -0.00 -0.04 3.20 3.25 2pnhB1 HIS 43 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 2pnhB1 HIS 43 HE1 0.01 -0.01 -0.10 -0.04 7.75 7.60 2pnhB1 ARG 44 H 0.15 0.84 0.43 -0.55 8.46 9.32 2pnhB1 ARG 44 HA 0.09 0.11 0.84 -0.75 4.34 4.63 2pnhB1 ARG 44 HB2 0.09 -0.07 -0.09 -0.04 1.90 1.78 2pnhB1 ARG 44 HB3 0.07 0.06 -0.00 -0.04 1.80 1.90 2pnhB1 ARG 44 HG2 0.10 0.07 -0.10 -0.04 1.67 1.69 2pnhB1 ARG 44 HG3 0.07 -0.05 -0.12 -0.04 1.67 1.53 2pnhB1 ARG 44 HD2 0.06 -0.01 -0.10 -0.04 3.22 3.13 2pnhB1 ARG 44 HD3 0.05 0.01 -0.05 -0.04 3.22 3.18 2pnhB1 GLN 45 H 0.07 0.15 0.17 -0.55 8.47 8.31 2pnhB1 GLN 45 HA 0.07 0.22 0.91 -0.75 4.36 4.81 2pnhB1 GLN 45 HB2 0.06 -0.02 0.11 -0.04 2.15 2.25 2pnhB1 GLN 45 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 2pnhB1 GLN 45 HG2 0.05 -0.02 0.04 -0.04 2.40 2.43 2pnhB1 GLN 45 HG3 0.03 0.00 0.02 -0.04 2.39 2.40 2pnhB1 GLN 45 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.87 2pnhB1 GLN 45 HE22 0.04 0.01 -0.04 -0.04 7.69 7.65 2pnhB1 ALA 46 H 0.10 0.71 0.33 -0.55 8.40 9.00 2pnhB1 ALA 46 HA 0.16 0.14 0.83 -0.75 4.34 4.71 2pnhB1 ALA 46 HB3 0.16 -0.01 -0.04 -0.04 1.41 1.49 2pnhB1 TRP 47 H 0.31 0.28 0.16 -0.55 7.97 8.18 2pnhB1 TRP 47 HA 0.05 0.33 0.87 -0.75 4.62 5.12 2pnhB1 TRP 47 HB2 0.00 -0.00 0.05 -0.04 3.23 3.24 2pnhB1 TRP 47 HB3 0.02 -0.05 0.04 -0.04 3.23 3.20 2pnhB1 TRP 47 HD1 -0.01 0.03 0.03 -0.04 7.22 7.23 2pnhB1 TRP 47 HE1 0.01 -0.02 -0.09 -0.04 10.20 10.06 2pnhB1 TRP 47 HE3 0.02 -0.01 -0.13 -0.04 7.59 7.43 2pnhB1 TRP 47 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.34 2pnhB1 TRP 47 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.09 2pnhB1 TRP 47 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 2pnhB1 CYS 48 H -0.67 0.62 0.36 -0.55 8.50 8.27 2pnhB1 CYS 48 HA -1.26 0.09 0.46 -0.75 4.58 3.11 2pnhB1 CYS 48 HB2 -0.22 0.11 -0.09 -0.04 2.97 2.72 2pnhB1 CYS 48 HB3 -0.24 -0.05 -0.06 -0.04 2.97 2.58 2pnhB1 GLN 49 H -0.84 0.22 0.11 -0.55 8.47 7.42 2pnhB1 GLN 49 HA -0.27 0.28 0.85 -0.75 4.36 4.46 2pnhB1 GLN 49 HB2 -0.18 -0.02 0.14 -0.04 2.15 2.05 2pnhB1 GLN 49 HB3 -0.06 0.00 -0.04 -0.04 2.02 1.87 2pnhB1 GLN 49 HG2 0.03 -0.00 -0.05 -0.04 2.40 2.34 2pnhB1 GLN 49 HG3 -0.02 -0.02 -0.16 -0.04 2.39 2.16 2pnhB1 GLN 49 HE21 0.25 0.01 -0.04 -0.04 6.97 7.16 2pnhB1 GLN 49 HE22 0.39 0.00 -0.05 -0.04 7.69 7.99 2pnhB1 MET 50 H -0.14 0.78 0.18 -0.55 8.47 8.74 2pnhB1 MET 50 HA -0.13 0.24 0.84 -0.75 4.52 4.72 2pnhB1 MET 50 HB2 -0.11 0.02 0.06 -0.04 2.15 2.08 2pnhB1 MET 50 HB3 -0.12 0.03 -0.14 -0.04 2.03 1.75 2pnhB1 MET 50 HG2 -0.14 -0.03 -0.15 -0.04 2.63 2.26 2pnhB1 MET 50 HG3 -0.12 -0.04 -0.13 -0.04 2.56 2.23 2pnhB1 MET 50 HE3 -0.09 0.02 -0.06 -0.04 2.10 1.94 2pnhB1 PRO 51 HA -0.17 0.16 0.88 -0.51 4.44 4.80 2pnhB1 PRO 51 HB2 -0.15 -0.03 0.13 -0.04 2.28 2.19 2pnhB1 PRO 51 HB3 -0.12 0.02 0.10 -0.04 2.02 1.97 2pnhB1 PRO 51 HG2 -0.07 0.08 0.15 -0.04 2.03 2.16 2pnhB1 PRO 51 HG3 -0.07 -0.02 0.08 -0.04 2.03 1.98 2pnhB1 PRO 51 HD2 -0.10 0.29 0.42 -0.04 3.68 4.25 2pnhB1 PRO 51 HD3 -0.09 0.30 0.32 -0.04 3.65 4.14 2pnhB1 VAL 52 H -0.43 0.66 0.41 -0.55 8.24 8.33 2pnhB1 VAL 52 HA -0.36 0.26 1.02 -0.75 4.13 4.30 2pnhB1 VAL 52 HB -1.36 -0.04 -0.00 -0.04 2.12 0.67 2pnhB1 VAL 52 HG13 -0.29 -0.01 -0.23 -0.04 0.97 0.40 2pnhB1 VAL 52 HG23 -0.19 0.03 -0.27 -0.04 0.95 0.47 2pnhB1 ILE 53 H -0.39 0.67 0.36 -0.55 8.25 8.34 2pnhB1 ILE 53 HA -0.19 0.31 0.98 -0.75 4.18 4.52 2pnhB1 ILE 53 HB -0.58 -0.01 0.09 -0.04 1.89 1.34 2pnhB1 ILE 53 HG12 -0.17 0.05 -0.10 -0.04 1.49 1.23 2pnhB1 ILE 53 HG13 -0.33 -0.05 -0.35 -0.04 1.21 0.43 2pnhB1 ILE 53 HG23 -0.18 -0.02 -0.21 -0.04 0.93 0.48 2pnhB1 ILE 53 HD13 -0.33 -0.01 -0.13 -0.04 0.88 0.38 2pnhB1 VAL 54 H -0.01 0.67 0.29 -0.55 8.24 8.64 2pnhB1 VAL 54 HA 0.00 0.24 0.96 -0.75 4.13 4.58 2pnhB1 VAL 54 HB 0.12 -0.06 0.21 -0.04 2.12 2.35 2pnhB1 VAL 54 HG13 0.07 0.03 -0.08 -0.04 0.97 0.94 2pnhB1 VAL 54 HG23 0.14 0.00 -0.17 -0.04 0.95 0.89 2pnhB1 SER 55 H 0.05 0.28 0.17 -0.55 8.46 8.41 2pnhB1 SER 55 HA 0.12 0.22 1.07 -0.75 4.49 5.15 2pnhB1 SER 55 HB2 0.09 -0.03 0.06 -0.04 3.95 4.02 2pnhB1 SER 55 HB3 0.12 0.06 0.08 -0.04 3.93 4.15 2pnhB1 GLY 56 H 0.10 0.26 0.13 -0.55 8.43 8.37 2pnhB1 GLY 56 HA2 0.12 -0.02 0.45 -0.51 4.01 4.05 2pnhB1 GLY 56 HA3 0.05 0.14 0.64 -0.51 4.01 4.34 2pnhB1 HIS 57 H 0.31 0.15 0.14 -0.55 8.41 8.46 2pnhB1 HIS 57 HA 0.04 0.14 0.07 -0.75 4.63 4.12 2pnhB1 HIS 57 HB2 0.02 0.03 0.07 -0.04 3.26 3.34 2pnhB1 HIS 57 HB3 0.03 0.03 0.12 -0.04 3.20 3.33 2pnhB1 HIS 57 HD2 0.01 0.00 -0.12 -0.04 6.97 6.81 2pnhB1 HIS 57 HE1 0.02 0.02 0.02 -0.04 7.75 7.76 2pnhB1 GLU 58 H -0.35 0.09 -0.34 -0.55 8.60 7.46 2pnhB1 GLU 58 HA -0.22 0.06 0.37 -0.75 4.29 3.75 2pnhB1 GLU 58 HB2 -0.13 0.01 0.08 -0.04 2.09 2.01 2pnhB1 GLU 58 HB3 -0.34 -0.02 0.08 -0.04 1.99 1.67 2pnhB1 GLU 58 HG2 -0.07 0.05 -0.07 -0.04 2.34 2.21 2pnhB1 GLU 58 HG3 -0.07 0.02 -0.02 -0.04 2.34 2.23 2pnhB1 ASN 59 H -0.03 0.36 -0.28 -0.55 8.53 8.04 2pnhB1 ASN 59 HA 0.00 0.06 0.83 -0.75 4.76 4.89 2pnhB1 ASN 59 HB2 0.04 0.12 0.12 -0.04 2.88 3.12 2pnhB1 ASN 59 HB3 0.04 -0.07 0.06 -0.04 2.79 2.78 2pnhB1 ASN 59 HD21 0.00 0.09 0.03 -0.04 7.03 7.11 2pnhB1 ASN 59 HD22 0.01 -0.05 0.01 -0.04 7.74 7.68 2pnhB1 GLN 60 H 0.00 0.19 -0.18 -0.55 8.47 7.94 2pnhB1 GLN 60 HA 0.17 0.22 0.87 -0.75 4.36 4.87 2pnhB1 GLN 60 HB2 -0.04 0.04 0.05 -0.04 2.15 2.16 2pnhB1 GLN 60 HB3 -0.15 -0.02 0.00 -0.04 2.02 1.81 2pnhB1 GLN 60 HG2 0.08 0.30 -0.16 -0.04 2.40 2.58 2pnhB1 GLN 60 HG3 0.11 -0.05 -0.04 -0.04 2.39 2.37 2pnhB1 GLN 60 HE21 0.10 -0.01 -0.23 -0.04 6.97 6.79 2pnhB1 GLN 60 HE22 0.09 0.01 -0.41 -0.04 7.69 7.33 2pnhB1 ALA 61 H -0.03 0.14 0.15 -0.55 8.40 8.11 2pnhB1 ALA 61 HA -0.08 0.15 0.46 -0.75 4.34 4.12 2pnhB1 ALA 61 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 2pnhB1 ILE 62 H 0.01 0.04 -0.11 -0.55 8.25 7.64 2pnhB1 ILE 62 HA 0.00 0.16 0.57 -0.75 4.18 4.16 2pnhB1 ILE 62 HB 0.00 0.06 -0.15 -0.04 1.89 1.76 2pnhB1 ILE 62 HG12 0.01 -0.12 0.11 -0.04 1.49 1.44 2pnhB1 ILE 62 HG13 0.03 -0.05 -0.06 -0.04 1.21 1.08 2pnhB1 ILE 62 HG23 -0.00 0.02 0.02 -0.04 0.93 0.93 2pnhB1 ILE 62 HD13 0.01 0.06 0.07 -0.04 0.88 0.98 2pnhB1 THR 63 H 0.06 0.00 -0.47 -0.55 8.28 7.33 2pnhB1 THR 63 HA 0.00 0.05 0.31 -0.75 4.39 4.00 2pnhB1 THR 63 HB 0.13 0.03 -0.09 -0.04 4.32 4.35 2pnhB1 THR 63 HG23 0.09 0.01 -0.17 -0.04 1.22 1.10 2pnhB1 HIS 64 H 0.28 0.62 -0.24 -0.55 8.41 8.53 2pnhB1 HIS 64 HA -0.01 0.07 0.42 -0.75 4.63 4.36 2pnhB1 HIS 64 HB2 -0.01 0.05 0.07 -0.04 3.26 3.33 2pnhB1 HIS 64 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.13 2pnhB1 HIS 64 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 2pnhB1 HIS 64 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 2pnhB1 SER 65 H 0.05 0.20 -0.63 -0.55 8.46 7.53 2pnhB1 SER 65 HA 0.01 0.10 0.63 -0.75 4.49 4.48 2pnhB1 SER 65 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.93 2pnhB1 SER 65 HB3 0.01 0.08 0.10 -0.04 3.93 4.08 2pnhB1 ILE 66 H -0.04 0.29 -0.43 -0.55 8.25 7.52 2pnhB1 ILE 66 HA -0.10 -0.03 0.50 -0.75 4.18 3.80 2pnhB1 ILE 66 HB -0.17 0.25 0.13 -0.04 1.89 2.05 2pnhB1 ILE 66 HG12 -0.19 -0.08 -0.11 -0.04 1.49 1.08 2pnhB1 ILE 66 HG13 -0.10 0.19 -0.11 -0.04 1.21 1.14 2pnhB1 ILE 66 HG23 -0.43 -0.04 -0.20 -0.04 0.93 0.22 2pnhB1 ILE 66 HD13 -0.26 -0.05 -0.19 -0.04 0.88 0.34 2pnhB1 THR 67 H -0.09 0.12 0.20 -0.55 8.28 7.97 2pnhB1 THR 67 HA -0.06 0.20 0.77 -0.75 4.39 4.54 2pnhB1 THR 67 HB -0.04 0.10 -0.17 -0.04 4.32 4.17 2pnhB1 THR 67 HG23 -0.03 0.03 -0.18 -0.04 1.22 1.00 2pnhB1 VAL 68 H -0.03 0.14 0.09 -0.55 8.24 7.89 2pnhB1 VAL 68 HA -0.02 0.06 0.39 -0.75 4.13 3.81 2pnhB1 VAL 68 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 2pnhB1 VAL 68 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2pnhB1 VAL 68 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.73 2pnhB1 GLY 69 H -0.01 0.47 0.39 -0.55 8.43 8.73 2pnhB1 GLY 69 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2pnhB1 GLY 69 HA3 -0.01 0.15 0.79 -0.51 4.01 4.43 2pnhB1 SER 70 H -0.05 0.51 0.10 -0.55 8.46 8.48 2pnhB1 SER 70 HA -0.03 0.08 0.64 -0.75 4.49 4.42 2pnhB1 SER 70 HB2 -0.12 -0.03 0.18 -0.04 3.95 3.93 2pnhB1 SER 70 HB3 -0.08 0.02 -0.01 -0.04 3.93 3.82 2pnhB1 ARG 71 H -0.02 0.18 0.21 -0.55 8.46 8.28 2pnhB1 ARG 71 HA -0.00 0.35 0.98 -0.75 4.34 4.91 2pnhB1 ARG 71 HB2 -0.01 -0.03 0.24 -0.04 1.90 2.06 2pnhB1 ARG 71 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 2pnhB1 ARG 71 HG2 -0.00 0.00 0.00 -0.04 1.67 1.63 2pnhB1 ARG 71 HG3 0.00 -0.02 0.05 -0.04 1.67 1.65 2pnhB1 ARG 71 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2pnhB1 ARG 71 HD3 0.01 0.13 -0.09 -0.04 3.22 3.22 2pnhB1 ILE 72 H 0.00 0.50 0.29 -0.55 8.25 8.49 2pnhB1 ILE 72 HA -0.00 0.11 1.22 -0.75 4.18 4.75 2pnhB1 ILE 72 HB 0.01 0.07 -0.06 -0.04 1.89 1.87 2pnhB1 ILE 72 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.36 2pnhB1 ILE 72 HG13 0.06 -0.03 -0.22 -0.04 1.21 0.98 2pnhB1 ILE 72 HG23 -0.07 -0.02 -0.31 -0.04 0.93 0.48 2pnhB1 ILE 72 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.62 2pnhB1 THR 73 H 0.02 0.46 0.27 -0.55 8.28 8.48 2pnhB1 THR 73 HA 0.03 0.21 0.88 -0.75 4.39 4.75 2pnhB1 THR 73 HB 0.02 -0.04 0.05 -0.04 4.32 4.30 2pnhB1 THR 73 HG23 0.01 -0.00 -0.24 -0.04 1.22 0.95 2pnhB1 VAL 74 H 0.02 0.73 0.20 -0.55 8.24 8.64 2pnhB1 VAL 74 HA 0.03 0.22 0.95 -0.75 4.13 4.58 2pnhB1 VAL 74 HB 0.01 0.03 0.02 -0.04 2.12 2.15 2pnhB1 VAL 74 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 2pnhB1 VAL 74 HG23 0.14 -0.01 -0.26 -0.04 0.95 0.78 2pnhB1 GLN 75 H 0.01 0.62 0.32 -0.55 8.47 8.88 2pnhB1 GLN 75 HA -0.01 0.44 1.09 -0.75 4.36 5.12 2pnhB1 GLN 75 HB2 0.01 -0.01 -0.09 -0.04 2.15 2.02 2pnhB1 GLN 75 HB3 0.01 -0.11 0.14 -0.04 2.02 2.02 2pnhB1 GLN 75 HG2 0.02 -0.00 -0.17 -0.04 2.40 2.21 2pnhB1 GLN 75 HG3 0.01 0.07 0.00 -0.04 2.39 2.44 2pnhB1 GLN 75 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.89 2pnhB1 GLN 75 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 2pnhB1 GLY 76 H -0.00 0.63 0.35 -0.55 8.43 8.86 2pnhB1 GLY 76 HA2 0.05 0.01 0.49 -0.51 4.01 4.05 2pnhB1 GLY 76 HA3 -0.05 0.30 0.58 -0.51 4.01 4.33 2pnhB1 PHE 77 H -0.21 0.40 0.32 -0.55 8.34 8.30 2pnhB1 PHE 77 HA 0.00 0.11 0.92 -0.75 4.62 4.90 2pnhB1 PHE 77 HB2 -0.01 0.04 0.16 -0.04 3.15 3.30 2pnhB1 PHE 77 HB3 -0.00 0.06 0.14 -0.04 3.06 3.22 2pnhB1 PHE 77 HD2 -0.01 0.08 -0.12 -0.04 7.28 7.19 2pnhB1 PHE 77 HE2 -0.18 -0.01 -0.05 -0.04 7.38 7.10 2pnhB1 PHE 77 HZ -0.30 -0.02 -0.03 -0.04 7.32 6.93 2pnhB1 ILE 78 H 0.15 0.11 0.12 -0.55 8.25 8.08 2pnhB1 ILE 78 HA 0.01 0.27 1.02 -0.75 4.18 4.73 2pnhB1 ILE 78 HB 0.02 0.06 0.00 -0.04 1.89 1.93 2pnhB1 ILE 78 HG12 0.05 -0.08 0.03 -0.04 1.49 1.45 2pnhB1 ILE 78 HG13 0.06 0.03 -0.08 -0.04 1.21 1.18 2pnhB1 ILE 78 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2pnhB1 ILE 78 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 2pnhB1 SER 79 H 0.11 0.70 0.40 -0.55 8.46 9.13 2pnhB1 SER 79 HA 0.05 0.11 0.60 -0.75 4.49 4.50 2pnhB1 SER 79 HB2 0.26 0.02 -0.23 -0.04 3.95 3.96 2pnhB1 SER 79 HB3 0.25 -0.03 -0.06 -0.04 3.93 4.05 2pnhB1 CYS 80 H -0.13 0.18 0.17 -0.55 8.50 8.17 2pnhB1 CYS 80 HA 0.03 0.32 1.22 -0.75 4.58 5.41 2pnhB1 CYS 80 HB2 -0.01 -0.04 -0.06 -0.04 2.97 2.83 2pnhB1 CYS 80 HB3 -0.05 -0.09 0.05 -0.04 2.97 2.85 2pnhB1 HIS 81 H 0.12 0.87 0.23 -0.55 8.41 9.09 2pnhB1 HIS 81 HA 0.01 0.08 0.80 -0.75 4.63 4.76 2pnhB1 HIS 81 HB2 0.00 0.02 -0.03 -0.04 3.26 3.22 2pnhB1 HIS 81 HB3 0.01 -0.05 -0.04 -0.04 3.20 3.08 2pnhB1 HIS 81 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.84 2pnhB1 HIS 81 HE1 0.16 -0.00 -0.24 -0.04 7.75 7.63 2pnhB1 LYS 82 H 0.06 0.10 0.03 -0.55 8.42 8.06 2pnhB1 LYS 82 HA 0.03 0.00 0.25 -0.75 4.32 3.85 2pnhB1 LYS 82 HB2 0.05 0.22 -0.01 -0.04 1.87 2.08 2pnhB1 LYS 82 HB3 0.03 -0.00 0.18 -0.04 1.79 1.95 2pnhB1 LYS 82 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 2pnhB1 LYS 82 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 2pnhB1 LYS 82 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2pnhB1 LYS 82 HD3 0.09 -0.12 -0.19 -0.04 1.68 1.42 2pnhB1 LYS 82 HE2 0.04 0.08 -0.14 -0.04 2.99 2.93 2pnhB1 LYS 82 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2pnhB1 LYS 89 HA 0.02 -0.09 0.31 -0.75 4.32 3.81 2pnhB1 LYS 89 HB2 0.07 -0.07 0.00 -0.04 1.87 1.83 2pnhB1 LYS 89 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 2pnhB1 LYS 89 HG2 0.04 0.05 0.18 -0.04 1.46 1.69 2pnhB1 LYS 89 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 2pnhB1 LYS 89 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 2pnhB1 LYS 89 HD3 0.02 -0.00 0.09 -0.04 1.68 1.74 2pnhB1 LYS 89 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2pnhB1 LYS 89 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2pnhB1 MET 90 H 0.00 0.15 0.18 -0.55 8.47 8.26 2pnhB1 MET 90 HA 0.05 0.25 1.10 -0.75 4.52 5.16 2pnhB1 MET 90 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.20 2pnhB1 MET 90 HB3 -0.02 -0.01 -0.05 -0.04 2.03 1.90 2pnhB1 MET 90 HG2 0.01 0.07 -0.09 -0.04 2.63 2.58 2pnhB1 MET 90 HG3 -0.00 -0.01 -0.10 -0.04 2.56 2.41 2pnhB1 MET 90 HE3 -0.02 0.01 -0.12 -0.04 2.10 1.92 2pnhB1 VAL 91 H 0.09 0.74 0.37 -0.55 8.24 8.88 2pnhB1 VAL 91 HA -0.11 0.29 0.94 -0.75 4.13 4.49 2pnhB1 VAL 91 HB -0.28 0.01 -0.09 -0.04 2.12 1.72 2pnhB1 VAL 91 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 2pnhB1 VAL 91 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 2pnhB1 LEU 92 H -0.21 0.75 0.27 -0.55 8.37 8.64 2pnhB1 LEU 92 HA -0.14 0.15 0.83 -0.75 4.35 4.44 2pnhB1 LEU 92 HB2 -0.12 -0.02 -0.07 -0.04 1.64 1.38 2pnhB1 LEU 92 HB3 -0.19 0.06 0.12 -0.04 1.64 1.59 2pnhB1 LEU 92 HG -0.15 -0.04 -0.49 -0.04 1.64 0.92 2pnhB1 LEU 92 HD13 -0.09 0.02 -0.35 -0.04 0.93 0.47 2pnhB1 LEU 92 HD23 -0.08 -0.01 -0.25 -0.04 0.89 0.51 2pnhB1 HIS 93 H -0.34 0.86 0.26 -0.55 8.41 8.65 2pnhB1 HIS 93 HA -0.31 0.14 0.98 -0.75 4.63 4.69 2pnhB1 HIS 93 HB2 -1.93 0.04 0.23 -0.04 3.26 1.56 2pnhB1 HIS 93 HB3 -0.62 0.01 0.06 -0.04 3.20 2.60 2pnhB1 HIS 93 HD2 -0.22 0.09 -0.16 -0.04 6.97 6.64 2pnhB1 HIS 93 HE1 -0.07 -0.02 -0.10 -0.04 7.75 7.52 2pnhB1 ALA 94 H -0.17 0.77 0.33 -0.55 8.40 8.78 2pnhB1 ALA 94 HA -0.07 -0.00 0.28 -0.75 4.34 3.79 2pnhB1 ALA 94 HB3 -0.04 0.00 -0.07 -0.04 1.41 1.26 2pnhB1 GLU 95 H -0.00 0.69 0.57 -0.55 8.60 9.32 2pnhB1 GLU 95 HA 0.04 0.11 0.84 -0.75 4.29 4.53 2pnhB1 GLU 95 HB2 0.08 -0.01 0.17 -0.04 2.09 2.29 2pnhB1 GLU 95 HB3 0.04 0.02 0.25 -0.04 1.99 2.26 2pnhB1 GLU 95 HG2 0.04 -0.02 -0.09 -0.04 2.34 2.23 2pnhB1 GLU 95 HG3 0.06 -0.00 0.06 -0.04 2.34 2.42 2pnhB1 GLN 96 H 0.02 0.42 0.39 -0.55 8.47 8.75 2pnhB1 GLN 96 HA 0.02 0.16 0.86 -0.75 4.36 4.64 2pnhB1 GLN 96 HB2 0.02 -0.04 0.15 -0.04 2.15 2.23 2pnhB1 GLN 96 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 2pnhB1 GLN 96 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.35 2pnhB1 GLN 96 HG3 0.01 0.05 -0.00 -0.04 2.39 2.42 2pnhB1 GLN 96 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 2pnhB1 GLN 96 HE22 0.02 0.05 -0.10 -0.04 7.69 7.61 2pnhB1 ILE 97 H 0.02 0.24 0.10 -0.55 8.25 8.06 2pnhB1 ILE 97 HA 0.03 0.24 0.73 -0.75 4.18 4.43 2pnhB1 ILE 97 HB 0.07 0.06 -0.22 -0.04 1.89 1.76 2pnhB1 ILE 97 HG12 0.03 -0.04 -0.30 -0.04 1.49 1.13 2pnhB1 ILE 97 HG13 0.06 0.07 -0.07 -0.04 1.21 1.23 2pnhB1 ILE 97 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.85 2pnhB1 ILE 97 HD13 0.17 -0.00 -0.17 -0.04 0.88 0.83 2pnhB1 GLU 98 H 0.02 0.64 0.26 -0.55 8.60 8.97 2pnhB1 GLU 98 HA 0.00 0.17 0.96 -0.75 4.29 4.66 2pnhB1 GLU 98 HB2 0.01 -0.08 -0.02 -0.04 2.09 1.95 2pnhB1 GLU 98 HB3 0.00 0.07 -0.02 -0.04 1.99 2.01 2pnhB1 GLU 98 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 2pnhB1 GLU 98 HG3 0.01 -0.09 -0.25 -0.04 2.34 1.97 2pnhB1 LEU 99 H -0.00 0.17 0.11 -0.55 8.37 8.10 2pnhB1 LEU 99 HA -0.02 0.13 0.82 -0.75 4.35 4.53 2pnhB1 LEU 99 HB2 -0.01 -0.06 0.19 -0.04 1.64 1.73 2pnhB1 LEU 99 HB3 -0.01 0.10 0.06 -0.04 1.64 1.74 2pnhB1 LEU 99 HG -0.04 0.01 -0.04 -0.04 1.64 1.54 2pnhB1 LEU 99 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.68 2pnhB1 LEU 99 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2pnhB1 ILE 100 H -0.00 0.45 0.26 -0.55 8.25 8.41 2pnhB1 ILE 100 HA 0.00 0.16 0.51 -0.75 4.18 4.10 2pnhB1 ILE 100 HB 0.01 -0.07 -0.11 -0.04 1.89 1.68 2pnhB1 ILE 100 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 2pnhB1 ILE 100 HG13 0.01 0.03 -0.01 -0.04 1.21 1.19 2pnhB1 ILE 100 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 2pnhB1 ILE 100 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.78