============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 -6.755 0.966 -6.071 -99.200 -91.000 HIS 22 0.900 -5.627 -3.432 -7.043 -99.200 -91.000 HIS 25 0.900 -3.260 4.319 -7.444 -99.200 -91.000 HIS 34 0.900 -5.024 -4.780 -0.630 -99.200 -91.000 HIS 35 0.900 -3.578 -1.955 7.686 -99.200 -91.000 TYR 43 0.840 -3.885 -8.691 -0.314 -99.200 -91.000 HIS 52 0.900 -9.137 1.599 9.104 -99.200 -91.000 TYR 65 0.840 -13.944 3.599 4.611 -99.200 -91.000 TYR 66 0.840 -11.710 12.676 4.971 -99.200 -91.000 HIS 67 0.900 -6.849 8.932 10.883 -99.200 -91.000 HIS 70 0.900 -10.091 11.286 2.466 -99.200 -91.000 PHE 76 1.000 -0.214 0.538 8.944 -99.200 -91.000 HIS 83 0.900 -3.280 10.702 -5.255 -99.200 -91.000 HIS 106 0.900 -13.779 12.836 -2.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpnA14 ALA 1 HA -0.14 -0.01 0.18 -0.75 4.34 3.62 2bpnA14 ALA 1 HB3 -0.06 -0.04 0.09 -0.04 1.41 1.36 2bpnA14 PRO 2 HA -0.17 0.02 0.55 -0.51 4.44 4.33 2bpnA14 PRO 2 HB2 -0.28 0.14 0.02 -0.04 2.28 2.12 2bpnA14 PRO 2 HB3 -0.28 -0.05 0.11 -0.04 2.02 1.76 2bpnA14 PRO 2 HG2 -2.59 0.02 0.01 -0.04 2.03 -0.57 2bpnA14 PRO 2 HG3 -0.67 0.01 0.03 -0.04 2.03 1.36 2bpnA14 PRO 2 HD2 -0.49 0.05 0.15 -0.04 3.68 3.34 2bpnA14 PRO 2 HD3 -0.50 0.30 0.17 -0.04 3.65 3.58 2bpnA14 LYS 3 H -0.09 0.03 0.14 -0.55 8.42 7.95 2bpnA14 LYS 3 HA -0.05 0.19 0.63 -0.75 4.32 4.34 2bpnA14 LYS 3 HB2 -0.05 -0.02 0.05 -0.04 1.87 1.82 2bpnA14 LYS 3 HB3 -0.04 -0.10 0.10 -0.04 1.79 1.72 2bpnA14 LYS 3 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.38 2bpnA14 LYS 3 HG3 -0.05 0.08 -0.13 -0.04 1.46 1.32 2bpnA14 LYS 3 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 2bpnA14 LYS 3 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2bpnA14 LYS 3 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 2bpnA14 LYS 3 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2bpnA14 ALA 4 H -0.04 0.10 0.03 -0.55 8.40 7.94 2bpnA14 ALA 4 HA -0.20 0.25 0.94 -0.75 4.34 4.58 2bpnA14 ALA 4 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.44 2bpnA14 PRO 5 HA -0.03 -0.03 0.31 -0.51 4.44 4.18 2bpnA14 PRO 5 HB2 -0.00 0.08 -0.06 -0.04 2.28 2.26 2bpnA14 PRO 5 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.07 2bpnA14 PRO 5 HG2 -0.03 0.06 0.01 -0.04 2.03 2.04 2bpnA14 PRO 5 HG3 -0.03 -0.01 0.02 -0.04 2.03 1.97 2bpnA14 PRO 5 HD2 -0.19 0.20 0.10 -0.04 3.68 3.75 2bpnA14 PRO 5 HD3 -0.08 0.01 -0.63 -0.04 3.65 2.92 2bpnA14 ALA 6 H 0.00 0.06 0.18 -0.55 8.40 8.09 2bpnA14 ALA 6 HA 0.01 0.10 0.66 -0.75 4.34 4.36 2bpnA14 ALA 6 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 2bpnA14 ASP 7 H 0.01 0.03 0.18 -0.55 8.40 8.08 2bpnA14 ASP 7 HA 0.02 -0.04 0.39 -0.75 4.63 4.25 2bpnA14 ASP 7 HB2 0.00 0.09 -0.05 -0.04 2.71 2.72 2bpnA14 ASP 7 HB3 -0.02 -0.04 0.16 -0.04 2.70 2.76 2bpnA14 GLY 8 H 0.03 0.04 0.18 -0.55 8.43 8.13 2bpnA14 GLY 8 HA2 0.03 0.25 0.86 -0.51 4.01 4.65 2bpnA14 GLY 8 HA3 0.03 -0.01 0.27 -0.51 4.01 3.79 2bpnA14 LEU 9 H 0.08 -0.02 0.14 -0.55 8.37 8.02 2bpnA14 LEU 9 HA 0.09 0.19 0.94 -0.75 4.35 4.81 2bpnA14 LEU 9 HB2 0.17 0.05 0.04 -0.04 1.64 1.85 2bpnA14 LEU 9 HB3 0.20 -0.01 0.06 -0.04 1.64 1.85 2bpnA14 LEU 9 HG 0.34 0.10 0.10 -0.04 1.64 2.14 2bpnA14 LEU 9 HD13 0.12 0.01 -0.25 -0.04 0.93 0.76 2bpnA14 LEU 9 HD23 0.44 -0.01 -0.04 -0.04 0.89 1.24 2bpnA14 LYS 10 H 0.07 0.30 0.20 -0.55 8.42 8.44 2bpnA14 LYS 10 HA 0.06 0.14 0.98 -0.75 4.32 4.74 2bpnA14 LYS 10 HB2 0.03 0.01 -0.16 -0.04 1.87 1.71 2bpnA14 LYS 10 HB3 0.04 -0.02 -0.25 -0.04 1.79 1.51 2bpnA14 LYS 10 HG2 0.04 -0.04 -0.32 -0.04 1.46 1.10 2bpnA14 LYS 10 HG3 0.03 0.03 -0.14 -0.04 1.46 1.34 2bpnA14 LYS 10 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 2bpnA14 LYS 10 HD3 0.04 -0.02 0.13 -0.04 1.68 1.79 2bpnA14 LYS 10 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 2bpnA14 LYS 10 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2bpnA14 MET 11 H 0.02 0.81 0.20 -0.55 8.47 8.95 2bpnA14 MET 11 HA 0.04 0.14 1.03 -0.75 4.52 4.97 2bpnA14 MET 11 HB2 -0.04 0.09 0.29 -0.04 2.15 2.45 2bpnA14 MET 11 HB3 0.02 -0.08 0.10 -0.04 2.03 2.03 2bpnA14 MET 11 HG2 -0.05 -0.02 -0.07 -0.04 2.63 2.45 2bpnA14 MET 11 HG3 -0.01 -0.12 -0.18 -0.04 2.56 2.22 2bpnA14 MET 11 HE3 -0.23 -0.01 -0.01 -0.04 2.10 1.82 2bpnA14 GLU 12 H 0.05 0.26 0.01 -0.55 8.60 8.37 2bpnA14 GLU 12 HA 0.05 0.20 0.81 -0.75 4.29 4.60 2bpnA14 GLU 12 HB2 0.04 0.06 0.15 -0.04 2.09 2.30 2bpnA14 GLU 12 HB3 0.04 0.06 0.07 -0.04 1.99 2.12 2bpnA14 GLU 12 HG2 0.03 -0.06 -0.55 -0.04 2.34 1.73 2bpnA14 GLU 12 HG3 0.04 0.04 -0.34 -0.04 2.34 2.03 2bpnA14 ALA 13 H 0.10 0.12 -0.09 -0.55 8.40 7.99 2bpnA14 ALA 13 HA 0.06 0.16 0.59 -0.75 4.34 4.39 2bpnA14 ALA 13 HB3 0.11 -0.00 0.06 -0.04 1.41 1.53 2bpnA14 THR 14 H 0.11 -0.02 -0.22 -0.55 8.28 7.61 2bpnA14 THR 14 HA 0.08 0.27 0.78 -0.75 4.39 4.76 2bpnA14 THR 14 HB 0.10 0.02 0.11 -0.04 4.32 4.51 2bpnA14 THR 14 HG23 0.24 0.01 -0.14 -0.04 1.22 1.28 2bpnA14 LYS 15 H 0.06 0.16 0.05 -0.55 8.42 8.13 2bpnA14 LYS 15 HA 0.04 0.22 0.65 -0.75 4.32 4.48 2bpnA14 LYS 15 HB2 0.02 -0.00 0.10 -0.04 1.87 1.94 2bpnA14 LYS 15 HB3 0.02 0.03 0.18 -0.04 1.79 1.98 2bpnA14 LYS 15 HG2 0.03 0.06 -0.14 -0.04 1.46 1.37 2bpnA14 LYS 15 HG3 0.02 -0.03 0.01 -0.04 1.46 1.43 2bpnA14 LYS 15 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2bpnA14 LYS 15 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2bpnA14 LYS 15 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2bpnA14 LYS 15 HE3 0.02 0.04 -0.03 -0.04 2.99 2.97 2bpnA14 GLN 16 H 0.08 -0.02 -0.85 -0.55 8.47 7.13 2bpnA14 GLN 16 HA 0.10 0.23 0.70 -0.75 4.36 4.63 2bpnA14 GLN 16 HB2 0.30 0.02 0.06 -0.04 2.15 2.49 2bpnA14 GLN 16 HB3 0.19 0.08 0.03 -0.04 2.02 2.29 2bpnA14 GLN 16 HG2 0.10 -0.21 -0.18 -0.04 2.40 2.06 2bpnA14 GLN 16 HG3 0.11 0.02 -0.10 -0.04 2.39 2.39 2bpnA14 GLN 16 HE21 0.02 -0.11 -0.09 -0.04 6.97 6.74 2bpnA14 GLN 16 HE22 -0.01 0.07 -0.07 -0.04 7.69 7.64 2bpnA14 PRO 17 HA 0.04 0.08 0.56 -0.51 4.44 4.60 2bpnA14 PRO 17 HB2 0.03 0.01 -0.00 -0.04 2.28 2.28 2bpnA14 PRO 17 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 2bpnA14 PRO 17 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 2bpnA14 PRO 17 HG3 0.04 0.07 0.01 -0.04 2.03 2.11 2bpnA14 PRO 17 HD2 0.07 0.12 0.13 -0.04 3.68 3.96 2bpnA14 PRO 17 HD3 0.06 0.13 -0.24 -0.04 3.65 3.56 2bpnA14 VAL 18 H -0.00 0.60 0.27 -0.55 8.24 8.56 2bpnA14 VAL 18 HA -0.05 0.24 0.95 -0.75 4.13 4.51 2bpnA14 VAL 18 HB -0.11 -0.08 0.19 -0.04 2.12 2.09 2bpnA14 VAL 18 HG13 -0.16 -0.00 0.01 -0.04 0.97 0.78 2bpnA14 VAL 18 HG23 -0.22 0.14 -0.24 -0.04 0.95 0.59 2bpnA14 VAL 19 H -0.00 0.23 0.16 -0.55 8.24 8.07 2bpnA14 VAL 19 HA 0.05 -0.00 0.80 -0.75 4.13 4.22 2bpnA14 VAL 19 HB 0.02 0.02 0.07 -0.04 2.12 2.18 2bpnA14 VAL 19 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 2bpnA14 VAL 19 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 2bpnA14 PHE 20 H 0.12 0.58 0.30 -0.55 8.34 8.79 2bpnA14 PHE 20 HA -0.05 0.08 0.69 -0.75 4.62 4.59 2bpnA14 PHE 20 HB2 -0.20 0.10 -0.07 -0.04 3.15 2.93 2bpnA14 PHE 20 HB3 -0.14 -0.02 -0.06 -0.04 3.06 2.80 2bpnA14 PHE 20 HD2 -0.40 -0.00 -0.05 -0.04 7.28 6.78 2bpnA14 PHE 20 HE2 -0.83 0.02 -0.12 -0.04 7.38 6.40 2bpnA14 PHE 20 HZ -0.61 0.06 -0.11 -0.04 7.32 6.62 2bpnA14 ASN 21 H -0.23 0.20 0.10 -0.55 8.53 8.06 2bpnA14 ASN 21 HA -0.28 0.15 0.89 -0.75 4.76 4.76 2bpnA14 ASN 21 HB2 -0.12 -0.06 0.10 -0.04 2.88 2.76 2bpnA14 ASN 21 HB3 -0.10 -0.05 0.13 -0.04 2.79 2.73 2bpnA14 ASN 21 HD21 -0.04 -0.03 0.05 -0.04 7.03 6.98 2bpnA14 ASN 21 HD22 -0.02 0.08 -0.01 -0.04 7.74 7.75 2bpnA14 HIS 22 H -0.15 0.21 0.11 -0.55 8.41 8.04 2bpnA14 HIS 22 HA -0.30 0.19 0.31 -0.75 4.63 4.07 2bpnA14 HIS 22 HB2 -0.05 0.05 0.05 -0.04 3.26 3.28 2bpnA14 HIS 22 HB3 0.02 0.06 -0.05 -0.04 3.20 3.18 2bpnA14 HIS 22 HD2 0.07 -0.04 -0.07 -0.04 6.97 6.89 2bpnA14 HIS 22 HE1 0.48 0.03 -0.02 -0.04 7.75 8.19 2bpnA14 SER 23 H -0.04 0.01 -0.18 -0.55 8.46 7.70 2bpnA14 SER 23 HA 0.01 0.15 0.36 -0.75 4.49 4.25 2bpnA14 SER 23 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 2bpnA14 SER 23 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 2bpnA14 THR 24 H -0.09 0.11 -0.39 -0.55 8.28 7.36 2bpnA14 THR 24 HA -0.14 0.11 0.51 -0.75 4.39 4.12 2bpnA14 THR 24 HB -0.21 0.03 0.12 -0.04 4.32 4.22 2bpnA14 THR 24 HG23 -0.07 -0.02 -0.00 -0.04 1.22 1.09 2bpnA14 HIS 25 H -0.02 0.22 -1.08 -0.55 8.41 6.98 2bpnA14 HIS 25 HA 0.02 0.05 0.55 -0.75 4.63 4.49 2bpnA14 HIS 25 HB2 -0.04 0.02 0.00 -0.04 3.26 3.20 2bpnA14 HIS 25 HB3 0.15 -0.03 0.09 -0.04 3.20 3.37 2bpnA14 HIS 25 HD2 0.11 -0.04 -0.02 -0.04 6.97 6.98 2bpnA14 HIS 25 HE1 0.08 -0.06 -0.04 -0.04 7.75 7.68 2bpnA14 LYS 26 H 0.02 0.14 -0.03 -0.55 8.42 8.00 2bpnA14 LYS 26 HA 0.12 0.22 0.91 -0.75 4.32 4.82 2bpnA14 LYS 26 HB2 0.05 -0.03 0.12 -0.04 1.87 1.97 2bpnA14 LYS 26 HB3 0.05 0.07 0.04 -0.04 1.79 1.91 2bpnA14 LYS 26 HG2 0.00 0.09 0.10 -0.04 1.46 1.61 2bpnA14 LYS 26 HG3 0.02 -0.02 -0.25 -0.04 1.46 1.16 2bpnA14 LYS 26 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 2bpnA14 LYS 26 HD3 -0.00 0.01 0.07 -0.04 1.68 1.72 2bpnA14 LYS 26 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2bpnA14 LYS 26 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2bpnA14 SER 27 H 0.02 0.05 -0.08 -0.55 8.46 7.90 2bpnA14 SER 27 HA 0.03 0.22 0.74 -0.75 4.49 4.73 2bpnA14 SER 27 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 2bpnA14 SER 27 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2bpnA14 VAL 28 H 0.08 0.32 -0.76 -0.55 8.24 7.33 2bpnA14 VAL 28 HA 0.05 0.15 0.80 -0.75 4.13 4.38 2bpnA14 VAL 28 HB 0.12 0.09 -0.18 -0.04 2.12 2.11 2bpnA14 VAL 28 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.87 2bpnA14 VAL 28 HG23 0.09 0.00 -0.22 -0.04 0.95 0.78 2bpnA14 LYS 29 H 0.05 0.14 0.06 -0.55 8.42 8.12 2bpnA14 LYS 29 HA 0.06 0.06 0.37 -0.75 4.32 4.05 2bpnA14 LYS 29 HB2 0.05 0.06 0.13 -0.04 1.87 2.06 2bpnA14 LYS 29 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.75 2bpnA14 LYS 29 HG2 0.05 -0.02 0.07 -0.04 1.46 1.52 2bpnA14 LYS 29 HG3 0.04 0.06 0.02 -0.04 1.46 1.54 2bpnA14 LYS 29 HD2 0.06 0.03 -0.16 -0.04 1.69 1.58 2bpnA14 LYS 29 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.64 2bpnA14 LYS 29 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 2bpnA14 LYS 29 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 2bpnA14 CYS 30 H 0.08 0.17 0.23 -0.55 8.50 8.43 2bpnA14 CYS 30 HA 0.13 0.14 0.41 -0.75 4.58 4.51 2bpnA14 CYS 30 HB2 0.11 0.03 0.18 -0.04 2.97 3.25 2bpnA14 CYS 30 HB3 0.11 -0.01 0.05 -0.04 2.97 3.08 2bpnA14 GLY 31 H 0.06 -0.05 -0.65 -0.55 8.43 7.25 2bpnA14 GLY 31 HA2 0.05 -0.02 0.20 -0.51 4.01 3.73 2bpnA14 GLY 31 HA3 0.02 0.40 0.52 -0.51 4.01 4.44 2bpnA14 ASP 32 H 0.02 0.81 -0.37 -0.55 8.40 8.32 2bpnA14 ASP 32 HA 0.04 0.09 0.59 -0.75 4.63 4.60 2bpnA14 ASP 32 HB2 0.04 -0.19 0.08 -0.04 2.71 2.60 2bpnA14 ASP 32 HB3 0.02 0.14 0.00 -0.04 2.70 2.82 2bpnA14 CYS 33 H -0.09 0.08 -0.15 -0.55 8.50 7.80 2bpnA14 CYS 33 HA -0.22 0.25 0.82 -0.75 4.58 4.68 2bpnA14 CYS 33 HB2 -0.26 -0.00 0.07 -0.04 2.97 2.74 2bpnA14 CYS 33 HB3 -0.65 0.03 -0.06 -0.04 2.97 2.25 2bpnA14 HIS 34 H -0.22 0.13 0.01 -0.55 8.41 7.79 2bpnA14 HIS 34 HA -0.38 0.16 0.69 -0.75 4.63 4.35 2bpnA14 HIS 34 HB2 -0.58 0.09 0.29 -0.04 3.26 3.02 2bpnA14 HIS 34 HB3 -0.85 0.31 0.22 -0.04 3.20 2.83 2bpnA14 HIS 34 HD2 -0.21 0.03 0.10 -0.04 6.97 6.85 2bpnA14 HIS 34 HE1 -0.06 -0.02 -0.07 -0.04 7.75 7.55 2bpnA14 HIS 35 H -0.37 0.38 -0.16 -0.55 8.41 7.71 2bpnA14 HIS 35 HA -0.19 0.11 0.39 -0.75 4.63 4.19 2bpnA14 HIS 35 HB2 -0.98 -0.03 0.07 -0.04 3.26 2.29 2bpnA14 HIS 35 HB3 -0.64 0.07 -0.06 -0.04 3.20 2.53 2bpnA14 HIS 35 HD2 -0.36 0.10 0.03 -0.04 6.97 6.69 2bpnA14 HIS 35 HE1 -0.04 -0.08 -0.07 -0.04 7.75 7.51 2bpnA14 PRO 36 HA 0.06 -0.02 0.31 -0.51 4.44 4.27 2bpnA14 PRO 36 HB2 0.10 -0.01 0.02 -0.04 2.28 2.34 2bpnA14 PRO 36 HB3 0.07 -0.04 0.03 -0.04 2.02 2.04 2bpnA14 PRO 36 HG2 0.11 0.03 0.09 -0.04 2.03 2.22 2bpnA14 PRO 36 HG3 0.07 0.04 0.09 -0.04 2.03 2.20 2bpnA14 PRO 36 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 2bpnA14 PRO 36 HD3 0.03 0.22 0.26 -0.04 3.65 4.11 2bpnA14 VAL 37 H 0.05 0.33 -0.13 -0.55 8.24 7.94 2bpnA14 VAL 37 HA 0.11 0.09 0.82 -0.75 4.13 4.40 2bpnA14 VAL 37 HB 0.01 0.04 0.06 -0.04 2.12 2.19 2bpnA14 VAL 37 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.91 2bpnA14 VAL 37 HG23 -0.05 0.12 -0.32 -0.04 0.95 0.66 2bpnA14 ASN 38 H 0.06 0.15 0.07 -0.55 8.53 8.26 2bpnA14 ASN 38 HA 0.03 0.00 0.29 -0.75 4.76 4.33 2bpnA14 ASN 38 HB2 0.02 0.18 0.22 -0.04 2.88 3.27 2bpnA14 ASN 38 HB3 0.02 -0.03 0.12 -0.04 2.79 2.86 2bpnA14 ASN 38 HD21 0.01 -0.02 -0.17 -0.04 7.03 6.81 2bpnA14 ASN 38 HD22 0.02 0.08 -0.13 -0.04 7.74 7.66 2bpnA14 GLY 39 H 0.05 -0.01 -0.27 -0.55 8.43 7.65 2bpnA14 GLY 39 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 2bpnA14 GLY 39 HA3 0.04 -0.04 0.19 -0.51 4.01 3.70 2bpnA14 LYS 40 H 0.05 -0.10 -0.39 -0.55 8.42 7.42 2bpnA14 LYS 40 HA 0.04 -0.06 0.33 -0.75 4.32 3.88 2bpnA14 LYS 40 HB2 0.02 0.14 0.35 -0.04 1.87 2.34 2bpnA14 LYS 40 HB3 0.03 0.08 -0.36 -0.04 1.79 1.49 2bpnA14 LYS 40 HG2 0.03 0.15 -0.26 -0.04 1.46 1.33 2bpnA14 LYS 40 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.36 2bpnA14 LYS 40 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 2bpnA14 LYS 40 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2bpnA14 LYS 40 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2bpnA14 LYS 40 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 2bpnA14 GLU 41 H 0.06 0.08 0.07 -0.55 8.60 8.27 2bpnA14 GLU 41 HA 0.07 -0.04 0.28 -0.75 4.29 3.86 2bpnA14 GLU 41 HB2 0.11 -0.05 0.10 -0.04 2.09 2.21 2bpnA14 GLU 41 HB3 0.32 0.11 -0.09 -0.04 1.99 2.28 2bpnA14 GLU 41 HG2 0.11 0.27 0.00 -0.04 2.34 2.68 2bpnA14 GLU 41 HG3 0.08 -0.14 0.05 -0.04 2.34 2.29 2bpnA14 ASP 42 H 0.02 0.34 0.16 -0.55 8.40 8.37 2bpnA14 ASP 42 HA 0.11 0.19 1.01 -0.75 4.63 5.18 2bpnA14 ASP 42 HB2 -0.03 0.00 0.14 -0.04 2.71 2.78 2bpnA14 ASP 42 HB3 -0.04 0.02 -0.04 -0.04 2.70 2.59 2bpnA14 TYR 43 H 0.18 0.12 0.13 -0.55 8.29 8.16 2bpnA14 TYR 43 HA 0.04 0.23 0.82 -0.75 4.56 4.89 2bpnA14 TYR 43 HB2 -0.10 -0.01 0.02 -0.04 3.06 2.92 2bpnA14 TYR 43 HB3 -0.18 -0.04 0.16 -0.04 2.98 2.89 2bpnA14 TYR 43 HD2 -0.28 -0.10 -0.43 -0.04 7.15 6.30 2bpnA14 TYR 43 HE2 -0.15 -0.02 -0.08 -0.04 6.85 6.56 2bpnA14 ARG 44 H 0.06 0.05 -0.04 -0.55 8.46 7.99 2bpnA14 ARG 44 HA 0.06 0.12 0.65 -0.75 4.34 4.43 2bpnA14 ARG 44 HB2 0.03 0.03 0.04 -0.04 1.90 1.95 2bpnA14 ARG 44 HB3 0.02 0.01 -0.01 -0.04 1.80 1.78 2bpnA14 ARG 44 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 2bpnA14 ARG 44 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.60 2bpnA14 ARG 44 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2bpnA14 ARG 44 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2bpnA14 LYS 45 H 0.03 0.04 0.08 -0.55 8.42 8.01 2bpnA14 LYS 45 HA 0.03 0.04 0.29 -0.75 4.32 3.92 2bpnA14 LYS 45 HB2 0.00 -0.03 -0.03 -0.04 1.87 1.77 2bpnA14 LYS 45 HB3 0.01 -0.09 0.06 -0.04 1.79 1.74 2bpnA14 LYS 45 HG2 0.03 0.07 0.10 -0.04 1.46 1.62 2bpnA14 LYS 45 HG3 0.02 0.01 0.10 -0.04 1.46 1.54 2bpnA14 LYS 45 HD2 0.01 -0.06 0.05 -0.04 1.69 1.64 2bpnA14 LYS 45 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 2bpnA14 LYS 45 HE2 0.03 0.04 0.04 -0.04 2.99 3.05 2bpnA14 LYS 45 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 2bpnA14 CYS 46 H 0.04 0.04 0.12 -0.55 8.50 8.16 2bpnA14 CYS 46 HA 0.03 0.20 0.39 -0.75 4.58 4.44 2bpnA14 CYS 46 HB2 0.21 -0.14 0.13 -0.04 2.97 3.12 2bpnA14 CYS 46 HB3 0.15 0.06 0.03 -0.04 2.97 3.16 2bpnA14 GLY 47 H -0.01 -0.12 -0.18 -0.55 8.43 7.57 2bpnA14 GLY 47 HA2 -0.45 -0.12 0.32 -0.51 4.01 3.25 2bpnA14 GLY 47 HA3 -0.20 0.29 0.57 -0.51 4.01 4.15 2bpnA14 THR 48 H -0.10 -0.05 -0.04 -0.55 8.28 7.54 2bpnA14 THR 48 HA -0.04 -0.04 0.28 -0.75 4.39 3.83 2bpnA14 THR 48 HB -0.02 0.12 -0.18 -0.04 4.32 4.20 2bpnA14 THR 48 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 2bpnA14 ALA 49 H -0.02 0.11 0.09 -0.55 8.40 8.04 2bpnA14 ALA 49 HA -0.03 0.10 0.64 -0.75 4.34 4.29 2bpnA14 ALA 49 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2bpnA14 GLY 50 H -0.03 0.19 0.12 -0.55 8.43 8.16 2bpnA14 GLY 50 HA2 -0.02 0.19 0.79 -0.51 4.01 4.47 2bpnA14 GLY 50 HA3 -0.02 -0.03 0.33 -0.51 4.01 3.78 2bpnA14 CYS 51 H -0.04 0.24 -0.37 -0.55 8.50 7.78 2bpnA14 CYS 51 HA -0.12 0.16 0.89 -0.75 4.58 4.75 2bpnA14 CYS 51 HB2 -0.02 0.55 0.16 -0.04 2.97 3.62 2bpnA14 CYS 51 HB3 -0.15 -0.04 0.16 -0.04 2.97 2.91 2bpnA14 HIS 52 H -0.13 0.33 0.19 -0.55 8.41 8.25 2bpnA14 HIS 52 HA 0.05 0.03 0.51 -0.75 4.63 4.47 2bpnA14 HIS 52 HB2 0.07 0.04 0.18 -0.04 3.26 3.51 2bpnA14 HIS 52 HB3 0.21 -0.08 -0.08 -0.04 3.20 3.21 2bpnA14 HIS 52 HD2 0.09 0.34 0.20 -0.04 6.97 7.55 2bpnA14 HIS 52 HE1 0.17 -0.09 0.10 -0.04 7.75 7.89 2bpnA14 ASP 53 H 0.01 0.33 0.39 -0.55 8.40 8.58 2bpnA14 ASP 53 HA -0.11 0.18 0.81 -0.75 4.63 4.76 2bpnA14 ASP 53 HB2 -0.04 0.10 -0.03 -0.04 2.71 2.69 2bpnA14 ASP 53 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 2bpnA14 SER 54 H 0.08 0.33 -0.19 -0.55 8.46 8.13 2bpnA14 SER 54 HA 0.04 0.20 0.98 -0.75 4.49 4.95 2bpnA14 SER 54 HB2 0.05 0.03 -0.12 -0.04 3.95 3.87 2bpnA14 SER 54 HB3 0.12 0.17 -0.18 -0.04 3.93 3.99 2bpnA14 MET 55 H 0.05 0.25 0.00 -0.55 8.47 8.22 2bpnA14 MET 55 HA 0.15 0.15 0.98 -0.75 4.52 5.05 2bpnA14 MET 55 HB2 0.05 0.04 0.14 -0.04 2.15 2.34 2bpnA14 MET 55 HB3 0.11 0.00 0.13 -0.04 2.03 2.23 2bpnA14 MET 55 HG2 0.09 -0.02 -0.73 -0.04 2.63 1.93 2bpnA14 MET 55 HG3 0.02 0.08 -0.20 -0.04 2.56 2.41 2bpnA14 MET 55 HE3 -0.19 0.01 -0.11 -0.04 2.10 1.77 2bpnA14 ASP 56 H 0.06 0.08 -0.16 -0.55 8.40 7.83 2bpnA14 ASP 56 HA -0.00 0.32 0.95 -0.75 4.63 5.15 2bpnA14 ASP 56 HB2 0.02 -0.02 -0.04 -0.04 2.71 2.62 2bpnA14 ASP 56 HB3 0.01 -0.07 -0.05 -0.04 2.70 2.54 2bpnA14 LYS 57 H -0.02 0.22 0.03 -0.55 8.42 8.09 2bpnA14 LYS 57 HA -0.06 0.16 0.83 -0.75 4.32 4.49 2bpnA14 LYS 57 HB2 -0.09 -0.00 -0.11 -0.04 1.87 1.63 2bpnA14 LYS 57 HB3 -0.07 0.03 0.15 -0.04 1.79 1.86 2bpnA14 LYS 57 HG2 -0.16 0.02 -0.03 -0.04 1.46 1.25 2bpnA14 LYS 57 HG3 -0.12 0.00 -0.05 -0.04 1.46 1.25 2bpnA14 LYS 57 HD2 -0.21 -0.03 0.07 -0.04 1.69 1.47 2bpnA14 LYS 57 HD3 -0.22 0.08 -0.09 -0.04 1.68 1.40 2bpnA14 LYS 57 HE2 -0.40 0.00 -0.03 -0.04 2.99 2.52 2bpnA14 LYS 57 HE3 -1.04 -0.01 -0.03 -0.04 2.99 1.86 2bpnA14 LYS 58 H -0.01 0.20 -0.18 -0.55 8.42 7.87 2bpnA14 LYS 58 HA -0.01 0.10 0.34 -0.75 4.32 3.99 2bpnA14 LYS 58 HB2 -0.01 -0.10 -0.41 -0.04 1.87 1.31 2bpnA14 LYS 58 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 2bpnA14 LYS 58 HG2 -0.02 0.09 0.30 -0.04 1.46 1.78 2bpnA14 LYS 58 HG3 -0.02 -0.02 0.13 -0.04 1.46 1.52 2bpnA14 LYS 58 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2bpnA14 LYS 58 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 2bpnA14 LYS 58 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2bpnA14 LYS 58 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2bpnA14 ASP 59 H -0.00 0.11 0.00 -0.55 8.40 7.97 2bpnA14 ASP 59 HA -0.02 0.17 0.65 -0.75 4.63 4.67 2bpnA14 ASP 59 HB2 -0.01 0.09 0.06 -0.04 2.71 2.81 2bpnA14 ASP 59 HB3 0.00 -0.02 0.12 -0.04 2.70 2.76 2bpnA14 LYS 60 H -0.08 0.24 0.17 -0.55 8.42 8.19 2bpnA14 LYS 60 HA -0.10 0.16 0.84 -0.75 4.32 4.47 2bpnA14 LYS 60 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 2bpnA14 LYS 60 HB3 0.01 0.03 -0.04 -0.04 1.79 1.74 2bpnA14 LYS 60 HG2 -0.12 -0.06 -0.01 -0.04 1.46 1.23 2bpnA14 LYS 60 HG3 -0.15 0.04 0.02 -0.04 1.46 1.32 2bpnA14 LYS 60 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 2bpnA14 LYS 60 HD3 0.01 0.03 0.02 -0.04 1.68 1.71 2bpnA14 LYS 60 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2bpnA14 LYS 60 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2bpnA14 SER 61 H -0.13 -0.04 -0.30 -0.55 8.46 7.45 2bpnA14 SER 61 HA -0.16 0.18 0.36 -0.75 4.49 4.11 2bpnA14 SER 61 HB2 -0.01 -0.14 0.02 -0.04 3.95 3.77 2bpnA14 SER 61 HB3 -0.02 0.06 0.17 -0.04 3.93 4.10 2bpnA14 ALA 62 H 0.04 0.17 0.15 -0.55 8.40 8.20 2bpnA14 ALA 62 HA 0.33 0.20 0.41 -0.75 4.34 4.53 2bpnA14 ALA 62 HB3 0.12 0.02 0.10 -0.04 1.41 1.60 2bpnA14 LYS 63 H 0.08 -0.13 -0.60 -0.55 8.42 7.21 2bpnA14 LYS 63 HA 0.09 0.24 0.50 -0.75 4.32 4.40 2bpnA14 LYS 63 HB2 0.04 -0.10 -0.04 -0.04 1.87 1.73 2bpnA14 LYS 63 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 2bpnA14 LYS 63 HG2 -0.01 0.04 -0.19 -0.04 1.46 1.25 2bpnA14 LYS 63 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.34 2bpnA14 LYS 63 HD2 0.00 -0.16 0.02 -0.04 1.69 1.51 2bpnA14 LYS 63 HD3 -0.05 0.16 -0.15 -0.04 1.68 1.61 2bpnA14 LYS 63 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.93 2bpnA14 LYS 63 HE3 -0.00 -0.07 -0.05 -0.04 2.99 2.83 2bpnA14 GLY 64 H 0.15 0.29 -0.50 -0.55 8.43 7.82 2bpnA14 GLY 64 HA2 0.19 0.08 0.21 -0.51 4.01 3.98 2bpnA14 GLY 64 HA3 0.18 -0.02 0.38 -0.51 4.01 4.04 2bpnA14 TYR 65 H 0.30 0.55 0.37 -0.55 8.29 8.95 2bpnA14 TYR 65 HA 0.05 0.18 0.44 -0.75 4.56 4.47 2bpnA14 TYR 65 HB2 0.10 0.11 0.08 -0.04 3.06 3.31 2bpnA14 TYR 65 HB3 0.11 -0.10 0.16 -0.04 2.98 3.11 2bpnA14 TYR 65 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 2bpnA14 TYR 65 HE2 -0.01 -0.06 -0.09 -0.04 6.85 6.65 2bpnA14 TYR 66 H 0.30 0.18 0.04 -0.55 8.29 8.25 2bpnA14 TYR 66 HA 0.06 0.16 0.42 -0.75 4.56 4.45 2bpnA14 TYR 66 HB2 -0.05 0.04 0.06 -0.04 3.06 3.07 2bpnA14 TYR 66 HB3 -0.01 0.02 0.06 -0.04 2.98 3.01 2bpnA14 TYR 66 HD2 -0.25 0.02 -0.18 -0.04 7.15 6.70 2bpnA14 TYR 66 HE2 -0.47 0.02 -0.02 -0.04 6.85 6.34 2bpnA14 HIS 67 H 0.24 0.17 -1.06 -0.55 8.41 7.20 2bpnA14 HIS 67 HA -0.01 0.03 0.79 -0.75 4.63 4.68 2bpnA14 HIS 67 HB2 0.12 -0.09 0.04 -0.04 3.26 3.29 2bpnA14 HIS 67 HB3 0.11 -0.03 -0.02 -0.04 3.20 3.21 2bpnA14 HIS 67 HD2 0.04 -0.17 0.11 -0.04 6.97 6.91 2bpnA14 HIS 67 HE1 0.05 -0.19 -0.13 -0.04 7.75 7.44 2bpnA14 VAL 68 H -0.05 0.36 -0.31 -0.55 8.24 7.68 2bpnA14 VAL 68 HA -0.24 0.19 0.82 -0.75 4.13 4.15 2bpnA14 VAL 68 HB -0.30 0.02 0.19 -0.04 2.12 2.00 2bpnA14 VAL 68 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 2bpnA14 VAL 68 HG23 -0.38 0.01 0.10 -0.04 0.95 0.64 2bpnA14 MET 69 H -0.22 0.02 -0.48 -0.55 8.47 7.24 2bpnA14 MET 69 HA -0.34 0.12 0.58 -0.75 4.52 4.12 2bpnA14 MET 69 HB2 -0.55 -0.03 0.15 -0.04 2.15 1.68 2bpnA14 MET 69 HB3 -0.39 0.09 0.06 -0.04 2.03 1.74 2bpnA14 MET 69 HG2 -0.30 -0.10 -0.49 -0.04 2.63 1.70 2bpnA14 MET 69 HG3 -0.22 -0.14 0.04 -0.04 2.56 2.21 2bpnA14 MET 69 HE3 -0.25 0.02 -0.06 -0.04 2.10 1.77 2bpnA14 HIS 70 H -0.27 0.21 -0.18 -0.55 8.41 7.63 2bpnA14 HIS 70 HA -0.27 -0.06 0.70 -0.75 4.63 4.24 2bpnA14 HIS 70 HB2 -0.85 0.18 0.21 -0.04 3.26 2.77 2bpnA14 HIS 70 HB3 -0.46 -0.01 0.09 -0.04 3.20 2.78 2bpnA14 HIS 70 HD2 -0.09 -0.02 0.06 -0.04 6.97 6.88 2bpnA14 HIS 70 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.61 2bpnA14 ASP 71 H -0.14 0.18 0.17 -0.55 8.40 8.06 2bpnA14 ASP 71 HA -0.02 0.04 0.36 -0.75 4.63 4.26 2bpnA14 ASP 71 HB2 -0.05 0.04 0.22 -0.04 2.71 2.88 2bpnA14 ASP 71 HB3 -0.21 0.11 -0.07 -0.04 2.70 2.49 2bpnA14 LYS 72 H -0.03 0.08 0.22 -0.55 8.42 8.13 2bpnA14 LYS 72 HA -0.07 0.21 0.93 -0.75 4.32 4.64 2bpnA14 LYS 72 HB2 -0.03 -0.00 0.12 -0.04 1.87 1.92 2bpnA14 LYS 72 HB3 -0.03 0.01 -0.00 -0.04 1.79 1.73 2bpnA14 LYS 72 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.33 2bpnA14 LYS 72 HG3 -0.01 0.05 -0.18 -0.04 1.46 1.28 2bpnA14 LYS 72 HD2 -0.00 0.04 -0.06 -0.04 1.69 1.63 2bpnA14 LYS 72 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.61 2bpnA14 LYS 72 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2bpnA14 LYS 72 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2bpnA14 ASN 73 H -0.02 -0.05 0.04 -0.55 8.53 7.95 2bpnA14 ASN 73 HA -0.01 0.23 0.64 -0.75 4.76 4.86 2bpnA14 ASN 73 HB2 0.05 -0.02 0.15 -0.04 2.88 3.02 2bpnA14 ASN 73 HB3 0.02 0.04 0.19 -0.04 2.79 3.00 2bpnA14 ASN 73 HD21 -0.00 0.11 -0.04 -0.04 7.03 7.06 2bpnA14 ASN 73 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2bpnA14 THR 74 H -0.06 0.31 -0.83 -0.55 8.28 7.15 2bpnA14 THR 74 HA -0.00 0.14 0.85 -0.75 4.39 4.63 2bpnA14 THR 74 HB -0.06 -0.09 0.06 -0.04 4.32 4.18 2bpnA14 THR 74 HG23 -0.37 0.01 -0.22 -0.04 1.22 0.60 2bpnA14 LYS 75 H -0.10 0.10 0.13 -0.55 8.42 7.98 2bpnA14 LYS 75 HA -0.23 0.07 0.40 -0.75 4.32 3.81 2bpnA14 LYS 75 HB2 -0.25 -0.04 0.13 -0.04 1.87 1.67 2bpnA14 LYS 75 HB3 -0.67 0.01 0.11 -0.04 1.79 1.19 2bpnA14 LYS 75 HG2 -0.69 0.04 0.01 -0.04 1.46 0.78 2bpnA14 LYS 75 HG3 -0.31 -0.02 0.06 -0.04 1.46 1.14 2bpnA14 LYS 75 HD2 -0.28 -0.03 0.02 -0.04 1.69 1.35 2bpnA14 LYS 75 HD3 -0.96 0.03 -0.01 -0.04 1.68 0.69 2bpnA14 LYS 75 HE2 -0.22 -0.02 0.01 -0.04 2.99 2.72 2bpnA14 LYS 75 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.82 2bpnA14 PHE 76 H -0.08 0.03 -0.11 -0.55 8.34 7.62 2bpnA14 PHE 76 HA -0.04 0.17 0.93 -0.75 4.62 4.92 2bpnA14 PHE 76 HB2 -0.07 0.00 0.05 -0.04 3.15 3.09 2bpnA14 PHE 76 HB3 -0.03 0.16 0.10 -0.04 3.06 3.26 2bpnA14 PHE 76 HD2 -0.13 0.02 0.02 -0.04 7.28 7.16 2bpnA14 PHE 76 HE2 -0.19 -0.02 0.01 -0.04 7.38 7.14 2bpnA14 PHE 76 HZ -0.13 -0.02 0.01 -0.04 7.32 7.14 2bpnA14 LYS 77 H 0.12 0.11 0.16 -0.55 8.42 8.26 2bpnA14 LYS 77 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2bpnA14 LYS 77 HB2 0.00 0.14 0.05 -0.04 1.87 2.02 2bpnA14 LYS 77 HB3 -0.01 -0.17 0.08 -0.04 1.79 1.65 2bpnA14 LYS 77 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 2bpnA14 LYS 77 HG3 0.05 0.03 0.10 -0.04 1.46 1.60 2bpnA14 LYS 77 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2bpnA14 LYS 77 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 2bpnA14 LYS 77 HE2 0.01 0.06 -0.00 -0.04 2.99 3.02 2bpnA14 LYS 77 HE3 0.02 -0.01 0.00 -0.04 2.99 2.95 2bpnA14 SER 78 H -0.09 -0.13 0.03 -0.55 8.46 7.74 2bpnA14 SER 78 HA -0.17 0.51 0.82 -0.75 4.49 4.90 2bpnA14 SER 78 HB2 -0.18 -0.17 0.01 -0.04 3.95 3.57 2bpnA14 SER 78 HB3 -0.26 -0.32 -0.17 -0.04 3.93 3.13 2bpnA14 CYS 79 H -0.29 -0.08 -0.11 -0.55 8.50 7.47 2bpnA14 CYS 79 HA -0.29 0.26 0.92 -0.75 4.58 4.72 2bpnA14 CYS 79 HB2 -0.50 0.24 0.10 -0.04 2.97 2.77 2bpnA14 CYS 79 HB3 -0.44 0.01 0.02 -0.04 2.97 2.52 2bpnA14 VAL 80 H -0.31 0.09 0.03 -0.55 8.24 7.50 2bpnA14 VAL 80 HA -0.18 0.21 0.56 -0.75 4.13 3.96 2bpnA14 VAL 80 HB -0.11 0.08 0.18 -0.04 2.12 2.24 2bpnA14 VAL 80 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 2bpnA14 VAL 80 HG23 -0.15 0.06 0.10 -0.04 0.95 0.91 2bpnA14 GLY 81 H -0.12 0.04 -0.13 -0.55 8.43 7.67 2bpnA14 GLY 81 HA2 -0.05 0.05 0.26 -0.51 4.01 3.76 2bpnA14 GLY 81 HA3 -0.02 0.10 0.30 -0.51 4.01 3.89 2bpnA14 CYS 82 H -0.02 0.12 -0.24 -0.55 8.50 7.81 2bpnA14 CYS 82 HA 0.04 0.08 0.26 -0.75 4.58 4.20 2bpnA14 CYS 82 HB2 0.04 0.03 -0.01 -0.04 2.97 2.99 2bpnA14 CYS 82 HB3 0.16 0.09 -0.06 -0.04 2.97 3.12 2bpnA14 HIS 83 H 0.17 0.25 -0.56 -0.55 8.41 7.72 2bpnA14 HIS 83 HA 0.00 -0.04 0.36 -0.75 4.63 4.20 2bpnA14 HIS 83 HB2 -0.02 0.12 0.13 -0.04 3.26 3.45 2bpnA14 HIS 83 HB3 -0.00 -0.14 -0.08 -0.04 3.20 2.93 2bpnA14 HIS 83 HD2 0.04 -0.13 -0.04 -0.04 6.97 6.79 2bpnA14 HIS 83 HE1 0.04 -0.05 0.05 -0.04 7.75 7.75 2bpnA14 VAL 84 H 0.07 0.60 -0.23 -0.55 8.24 8.13 2bpnA14 VAL 84 HA 0.04 0.01 0.44 -0.75 4.13 3.86 2bpnA14 VAL 84 HB 0.02 0.10 0.18 -0.04 2.12 2.38 2bpnA14 VAL 84 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.85 2bpnA14 VAL 84 HG23 0.02 -0.08 -0.09 -0.04 0.95 0.76 2bpnA14 GLU 85 H 0.03 0.48 -0.17 -0.55 8.60 8.39 2bpnA14 GLU 85 HA 0.01 0.08 0.51 -0.75 4.29 4.13 2bpnA14 GLU 85 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 2bpnA14 GLU 85 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 2bpnA14 GLU 85 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.21 2bpnA14 GLU 85 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 2bpnA14 VAL 86 H 0.02 0.15 -0.64 -0.55 8.24 7.22 2bpnA14 VAL 86 HA -0.01 0.16 0.90 -0.75 4.13 4.43 2bpnA14 VAL 86 HB -0.04 -0.03 0.14 -0.04 2.12 2.14 2bpnA14 VAL 86 HG13 -0.07 -0.03 -0.07 -0.04 0.97 0.76 2bpnA14 VAL 86 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 2bpnA14 ALA 87 H -0.01 1.01 0.24 -0.55 8.40 9.09 2bpnA14 ALA 87 HA -0.02 -0.07 0.54 -0.75 4.34 4.02 2bpnA14 ALA 87 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.51 2bpnA14 GLY 88 H -0.01 0.76 -0.22 -0.55 8.43 8.42 2bpnA14 GLY 88 HA2 0.00 0.12 0.19 -0.51 4.01 3.82 2bpnA14 GLY 88 HA3 0.00 0.15 0.76 -0.51 4.01 4.41 2bpnA14 ALA 89 H -0.01 -0.06 0.12 -0.55 8.40 7.90 2bpnA14 ALA 89 HA -0.00 0.26 0.96 -0.75 4.34 4.81 2bpnA14 ALA 89 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2bpnA14 ASP 90 H -0.01 0.01 0.14 -0.55 8.40 8.00 2bpnA14 ASP 90 HA -0.00 0.33 0.98 -0.75 4.63 5.19 2bpnA14 ASP 90 HB2 -0.01 0.11 -0.03 -0.04 2.71 2.74 2bpnA14 ASP 90 HB3 -0.01 -0.24 0.09 -0.04 2.70 2.50 2bpnA14 ALA 91 H 0.00 0.25 0.08 -0.55 8.40 8.19 2bpnA14 ALA 91 HA 0.01 0.21 0.68 -0.75 4.34 4.48 2bpnA14 ALA 91 HB3 0.00 0.04 0.10 -0.04 1.41 1.52 2bpnA14 ALA 92 H -0.00 -0.05 -0.60 -0.55 8.40 7.20 2bpnA14 ALA 92 HA 0.00 0.33 0.91 -0.75 4.34 4.83 2bpnA14 ALA 92 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2bpnA14 LYS 93 H -0.00 0.11 0.07 -0.55 8.42 8.04 2bpnA14 LYS 93 HA -0.00 0.17 0.43 -0.75 4.32 4.17 2bpnA14 LYS 93 HB2 -0.02 0.00 0.15 -0.04 1.87 1.97 2bpnA14 LYS 93 HB3 -0.02 0.06 0.05 -0.04 1.79 1.83 2bpnA14 LYS 93 HG2 -0.04 0.08 0.04 -0.04 1.46 1.50 2bpnA14 LYS 93 HG3 -0.02 -0.08 0.11 -0.04 1.46 1.43 2bpnA14 LYS 93 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2bpnA14 LYS 93 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2bpnA14 LYS 93 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 2bpnA14 LYS 93 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.96 2bpnA14 LYS 94 H 0.00 0.11 -0.42 -0.55 8.42 7.56 2bpnA14 LYS 94 HA 0.02 0.08 0.42 -0.75 4.32 4.08 2bpnA14 LYS 94 HB2 0.02 0.13 0.13 -0.04 1.87 2.11 2bpnA14 LYS 94 HB3 0.01 0.14 0.15 -0.04 1.79 2.05 2bpnA14 LYS 94 HG2 0.01 -0.00 -0.08 -0.04 1.46 1.35 2bpnA14 LYS 94 HG3 0.01 0.02 -0.42 -0.04 1.46 1.03 2bpnA14 LYS 94 HD2 0.02 -0.03 -0.51 -0.04 1.69 1.13 2bpnA14 LYS 94 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 2bpnA14 LYS 94 HE2 0.01 0.02 -0.10 -0.04 2.99 2.89 2bpnA14 LYS 94 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2bpnA14 LYS 95 H 0.02 0.43 -0.87 -0.55 8.42 7.45 2bpnA14 LYS 95 HA 0.03 0.15 0.76 -0.75 4.32 4.51 2bpnA14 LYS 95 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.79 2bpnA14 LYS 95 HB3 0.02 0.13 0.07 -0.04 1.79 1.96 2bpnA14 LYS 95 HG2 0.02 0.02 0.09 -0.04 1.46 1.55 2bpnA14 LYS 95 HG3 0.03 -0.04 0.21 -0.04 1.46 1.62 2bpnA14 LYS 95 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2bpnA14 LYS 95 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 2bpnA14 LYS 95 HE2 0.02 0.02 0.10 -0.04 2.99 3.09 2bpnA14 LYS 95 HE3 0.02 -0.03 0.06 -0.04 2.99 2.99 2bpnA14 ASP 96 H 0.03 0.53 -0.15 -0.55 8.40 8.26 2bpnA14 ASP 96 HA 0.04 0.24 0.86 -0.75 4.63 5.02 2bpnA14 ASP 96 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 2bpnA14 ASP 96 HB3 0.02 0.01 0.07 -0.04 2.70 2.75 2bpnA14 LEU 97 H 0.03 0.77 0.34 -0.55 8.37 8.97 2bpnA14 LEU 97 HA 0.14 0.10 0.65 -0.75 4.35 4.49 2bpnA14 LEU 97 HB2 0.03 0.04 0.10 -0.04 1.64 1.76 2bpnA14 LEU 97 HB3 -0.09 0.02 0.11 -0.04 1.64 1.65 2bpnA14 LEU 97 HG -0.03 -0.02 0.09 -0.04 1.64 1.63 2bpnA14 LEU 97 HD13 -0.13 -0.00 0.03 -0.04 0.93 0.78 2bpnA14 LEU 97 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.73 2bpnA14 THR 98 H 0.07 0.08 -0.00 -0.55 8.28 7.88 2bpnA14 THR 98 HA 0.08 0.20 0.83 -0.75 4.39 4.74 2bpnA14 THR 98 HB 0.06 -0.02 0.12 -0.04 4.32 4.43 2bpnA14 THR 98 HG23 0.07 -0.00 -0.16 -0.04 1.22 1.09 2bpnA14 GLY 99 H 0.07 -0.18 -0.65 -0.55 8.43 7.12 2bpnA14 GLY 99 HA2 0.06 0.13 -0.14 -0.51 4.01 3.55 2bpnA14 GLY 99 HA3 0.05 0.05 0.29 -0.51 4.01 3.89 2bpnA14 CYS 100 H 0.05 0.04 0.18 -0.55 8.50 8.22 2bpnA14 CYS 100 HA 0.10 0.23 0.86 -0.75 4.58 5.02 2bpnA14 CYS 100 HB2 0.02 -0.05 0.15 -0.04 2.97 3.05 2bpnA14 CYS 100 HB3 -0.01 0.00 0.02 -0.04 2.97 2.94 2bpnA14 LYS 101 H 0.04 0.05 0.18 -0.55 8.42 8.14 2bpnA14 LYS 101 HA 0.05 0.32 1.05 -0.75 4.32 4.99 2bpnA14 LYS 101 HB2 0.01 0.04 -0.00 -0.04 1.87 1.88 2bpnA14 LYS 101 HB3 0.02 -0.05 0.13 -0.04 1.79 1.85 2bpnA14 LYS 101 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 2bpnA14 LYS 101 HG3 0.02 0.00 -0.21 -0.04 1.46 1.23 2bpnA14 LYS 101 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2bpnA14 LYS 101 HD3 0.03 0.07 0.17 -0.04 1.68 1.91 2bpnA14 LYS 101 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2bpnA14 LYS 101 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2bpnA14 LYS 102 H 0.06 0.42 0.27 -0.55 8.42 8.61 2bpnA14 LYS 102 HA 0.04 0.03 0.38 -0.75 4.32 4.01 2bpnA14 LYS 102 HB2 0.03 -0.06 -0.38 -0.04 1.87 1.42 2bpnA14 LYS 102 HB3 0.03 0.09 0.27 -0.04 1.79 2.14 2bpnA14 LYS 102 HG2 0.02 0.01 0.14 -0.04 1.46 1.59 2bpnA14 LYS 102 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 2bpnA14 LYS 102 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 2bpnA14 LYS 102 HD3 0.02 -0.04 0.03 -0.04 1.68 1.64 2bpnA14 LYS 102 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2bpnA14 LYS 102 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2bpnA14 SER 103 H 0.08 0.02 -0.84 -0.55 8.46 7.16 2bpnA14 SER 103 HA 0.05 0.08 0.31 -0.75 4.49 4.18 2bpnA14 SER 103 HB2 0.09 -0.16 -0.45 -0.04 3.95 3.38 2bpnA14 SER 103 HB3 0.13 -0.00 -0.39 -0.04 3.93 3.63 2bpnA14 LYS 104 H 0.05 0.34 0.15 -0.55 8.42 8.41 2bpnA14 LYS 104 HA 0.02 0.08 0.31 -0.75 4.32 3.98 2bpnA14 LYS 104 HB2 0.05 0.04 0.14 -0.04 1.87 2.06 2bpnA14 LYS 104 HB3 0.05 0.02 -0.02 -0.04 1.79 1.79 2bpnA14 LYS 104 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2bpnA14 LYS 104 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 2bpnA14 LYS 104 HD2 0.02 0.06 -0.00 -0.04 1.69 1.72 2bpnA14 LYS 104 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 2bpnA14 LYS 104 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2bpnA14 LYS 104 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2bpnA14 CYS 105 H 0.01 0.11 -0.25 -0.55 8.50 7.82 2bpnA14 CYS 105 HA -0.11 0.09 0.47 -0.75 4.58 4.29 2bpnA14 CYS 105 HB2 -0.19 0.02 -0.00 -0.04 2.97 2.77 2bpnA14 CYS 105 HB3 -0.36 0.02 -0.00 -0.04 2.97 2.58 2bpnA14 HIS 106 H 0.03 -0.01 -0.44 -0.55 8.41 7.44 2bpnA14 HIS 106 HA 0.03 0.21 0.78 -0.75 4.63 4.89 2bpnA14 HIS 106 HB2 0.04 0.03 0.05 -0.04 3.26 3.34 2bpnA14 HIS 106 HB3 0.04 -0.01 0.16 -0.04 3.20 3.35 2bpnA14 HIS 106 HD2 0.09 0.07 -0.02 -0.04 6.97 7.07 2bpnA14 HIS 106 HE1 0.10 -0.03 -0.07 -0.04 7.75 7.71 2bpnA14 GLU 107 H 0.04 0.26 -0.39 -0.55 8.60 7.96 2bpnA14 GLU 107 HA 0.05 -0.04 0.56 -0.75 4.29 4.11 2bpnA14 GLU 107 HB2 0.03 0.15 -0.12 -0.04 2.09 2.12 2bpnA14 GLU 107 HB3 0.03 -0.09 -0.02 -0.04 1.99 1.86 2bpnA14 GLU 107 HG2 0.03 -0.16 -0.13 -0.04 2.34 2.04 2bpnA14 GLU 107 HG3 0.03 0.03 -0.47 -0.04 2.34 1.89