============================================================================= 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 -6.472 1.184 -6.227 -99.200 -91.000 HIS 22 0.900 -5.450 -3.406 -7.139 -99.200 -91.000 HIS 25 0.900 -3.100 4.306 -7.556 -99.200 -91.000 HIS 34 0.900 -4.864 -4.483 -0.663 -99.200 -91.000 HIS 35 0.900 -3.480 -1.867 7.762 -99.200 -91.000 TYR 43 0.840 -3.737 -7.910 -0.168 -99.200 -91.000 HIS 52 0.900 -9.131 1.552 9.140 -99.200 -91.000 TYR 65 0.840 -13.997 3.473 4.700 -99.200 -91.000 TYR 66 0.840 -11.679 12.445 5.031 -99.200 -91.000 HIS 67 0.900 -6.778 9.258 10.975 -99.200 -91.000 HIS 70 0.900 -9.976 11.121 2.567 -99.200 -91.000 PHE 76 1.000 -0.488 0.540 8.992 -99.200 -91.000 HIS 83 0.900 -3.149 10.615 -5.160 -99.200 -91.000 HIS 106 0.900 -13.780 12.793 -2.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpnA3 ALA 1 HA -0.26 -0.03 0.13 -0.75 4.34 3.43 2bpnA3 ALA 1 HB3 -0.11 -0.03 0.10 -0.04 1.41 1.33 2bpnA3 PRO 2 HA -0.07 0.08 0.50 -0.51 4.44 4.43 2bpnA3 PRO 2 HB2 -0.07 -0.06 0.17 -0.04 2.28 2.28 2bpnA3 PRO 2 HB3 -0.07 -0.00 0.08 -0.04 2.02 1.99 2bpnA3 PRO 2 HG2 -0.13 0.03 -0.19 -0.04 2.03 1.71 2bpnA3 PRO 2 HG3 -0.09 -0.01 0.00 -0.04 2.03 1.89 2bpnA3 PRO 2 HD2 -0.26 0.02 0.07 -0.04 3.68 3.47 2bpnA3 PRO 2 HD3 -0.14 0.24 0.11 -0.04 3.65 3.82 2bpnA3 LYS 3 H -0.06 0.12 0.13 -0.55 8.42 8.05 2bpnA3 LYS 3 HA -0.06 0.19 0.90 -0.75 4.32 4.60 2bpnA3 LYS 3 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.83 2bpnA3 LYS 3 HB3 -0.03 0.03 0.05 -0.04 1.79 1.79 2bpnA3 LYS 3 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.40 2bpnA3 LYS 3 HG3 -0.04 0.05 -0.27 -0.04 1.46 1.16 2bpnA3 LYS 3 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 2bpnA3 LYS 3 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2bpnA3 LYS 3 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2bpnA3 LYS 3 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2bpnA3 ALA 4 H -0.04 0.08 0.12 -0.55 8.40 8.01 2bpnA3 ALA 4 HA -0.15 0.05 0.35 -0.75 4.34 3.84 2bpnA3 ALA 4 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 2bpnA3 PRO 5 HA -0.04 0.11 0.50 -0.51 4.44 4.50 2bpnA3 PRO 5 HB2 0.01 0.08 0.08 -0.04 2.28 2.40 2bpnA3 PRO 5 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 2bpnA3 PRO 5 HG2 -0.09 -0.04 -0.07 -0.04 2.03 1.78 2bpnA3 PRO 5 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 2bpnA3 PRO 5 HD2 -0.48 0.01 0.18 -0.04 3.68 3.35 2bpnA3 PRO 5 HD3 -0.15 0.20 0.12 -0.04 3.65 3.77 2bpnA3 ALA 6 H 0.00 0.12 0.17 -0.55 8.40 8.15 2bpnA3 ALA 6 HA 0.00 0.08 0.71 -0.75 4.34 4.38 2bpnA3 ALA 6 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2bpnA3 ASP 7 H 0.02 0.06 0.16 -0.55 8.40 8.09 2bpnA3 ASP 7 HA 0.04 -0.05 0.36 -0.75 4.63 4.23 2bpnA3 ASP 7 HB2 0.00 0.10 -0.02 -0.04 2.71 2.74 2bpnA3 ASP 7 HB3 -0.01 -0.09 0.19 -0.04 2.70 2.74 2bpnA3 GLY 8 H 0.02 -0.03 0.22 -0.55 8.43 8.10 2bpnA3 GLY 8 HA2 0.03 0.25 0.88 -0.51 4.01 4.66 2bpnA3 GLY 8 HA3 0.02 -0.01 0.26 -0.51 4.01 3.78 2bpnA3 LEU 9 H 0.06 -0.08 0.18 -0.55 8.37 7.99 2bpnA3 LEU 9 HA 0.08 0.21 0.94 -0.75 4.35 4.83 2bpnA3 LEU 9 HB2 0.15 0.05 0.05 -0.04 1.64 1.85 2bpnA3 LEU 9 HB3 0.17 -0.05 0.06 -0.04 1.64 1.79 2bpnA3 LEU 9 HG 0.26 0.14 0.11 -0.04 1.64 2.11 2bpnA3 LEU 9 HD13 0.13 0.01 -0.24 -0.04 0.93 0.79 2bpnA3 LEU 9 HD23 0.36 -0.01 -0.01 -0.04 0.89 1.20 2bpnA3 LYS 10 H 0.06 0.31 0.20 -0.55 8.42 8.43 2bpnA3 LYS 10 HA 0.06 0.12 0.92 -0.75 4.32 4.67 2bpnA3 LYS 10 HB2 0.03 0.02 -0.16 -0.04 1.87 1.72 2bpnA3 LYS 10 HB3 0.03 -0.00 -0.10 -0.04 1.79 1.68 2bpnA3 LYS 10 HG2 0.03 0.03 -0.20 -0.04 1.46 1.29 2bpnA3 LYS 10 HG3 0.04 -0.05 -0.87 -0.04 1.46 0.53 2bpnA3 LYS 10 HD2 0.05 0.18 -0.06 -0.04 1.69 1.81 2bpnA3 LYS 10 HD3 0.04 -0.01 0.09 -0.04 1.68 1.75 2bpnA3 LYS 10 HE2 0.03 0.05 0.02 -0.04 2.99 3.05 2bpnA3 LYS 10 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2bpnA3 MET 11 H 0.02 0.89 0.29 -0.55 8.47 9.12 2bpnA3 MET 11 HA 0.04 0.13 1.01 -0.75 4.52 4.95 2bpnA3 MET 11 HB2 -0.03 0.08 0.26 -0.04 2.15 2.41 2bpnA3 MET 11 HB3 0.03 -0.07 0.10 -0.04 2.03 2.04 2bpnA3 MET 11 HG2 -0.01 -0.02 -0.04 -0.04 2.63 2.52 2bpnA3 MET 11 HG3 0.01 -0.12 -0.19 -0.04 2.56 2.21 2bpnA3 MET 11 HE3 -0.17 -0.01 0.00 -0.04 2.10 1.88 2bpnA3 GLU 12 H 0.05 0.22 0.04 -0.55 8.60 8.36 2bpnA3 GLU 12 HA 0.05 0.23 0.67 -0.75 4.29 4.49 2bpnA3 GLU 12 HB2 0.04 0.09 0.05 -0.04 2.09 2.23 2bpnA3 GLU 12 HB3 0.03 -0.04 -0.17 -0.04 1.99 1.77 2bpnA3 GLU 12 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.28 2bpnA3 GLU 12 HG3 0.04 0.05 0.08 -0.04 2.34 2.46 2bpnA3 ALA 13 H 0.11 0.10 0.01 -0.55 8.40 8.07 2bpnA3 ALA 13 HA 0.07 0.16 0.65 -0.75 4.34 4.47 2bpnA3 ALA 13 HB3 0.14 -0.01 0.08 -0.04 1.41 1.58 2bpnA3 THR 14 H 0.11 -0.01 -0.11 -0.55 8.28 7.72 2bpnA3 THR 14 HA 0.08 0.24 0.71 -0.75 4.39 4.67 2bpnA3 THR 14 HB 0.09 0.02 0.12 -0.04 4.32 4.51 2bpnA3 THR 14 HG23 0.21 0.01 -0.07 -0.04 1.22 1.33 2bpnA3 LYS 15 H 0.05 0.15 0.06 -0.55 8.42 8.12 2bpnA3 LYS 15 HA 0.04 0.22 0.62 -0.75 4.32 4.44 2bpnA3 LYS 15 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 2bpnA3 LYS 15 HB3 0.02 0.03 0.17 -0.04 1.79 1.97 2bpnA3 LYS 15 HG2 0.03 0.07 -0.13 -0.04 1.46 1.38 2bpnA3 LYS 15 HG3 0.02 -0.03 0.01 -0.04 1.46 1.43 2bpnA3 LYS 15 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2bpnA3 LYS 15 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2bpnA3 LYS 15 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 2bpnA3 LYS 15 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2bpnA3 GLN 16 H 0.07 -0.01 -0.85 -0.55 8.47 7.14 2bpnA3 GLN 16 HA 0.10 0.24 0.68 -0.75 4.36 4.63 2bpnA3 GLN 16 HB2 0.31 0.01 -0.03 -0.04 2.15 2.39 2bpnA3 GLN 16 HB3 0.24 0.10 0.02 -0.04 2.02 2.34 2bpnA3 GLN 16 HG2 0.09 -0.22 -0.18 -0.04 2.40 2.06 2bpnA3 GLN 16 HG3 0.13 0.02 -0.10 -0.04 2.39 2.40 2bpnA3 GLN 16 HE21 0.00 -0.10 -0.10 -0.04 6.97 6.73 2bpnA3 GLN 16 HE22 -0.02 0.06 -0.08 -0.04 7.69 7.61 2bpnA3 PRO 17 HA 0.03 0.12 0.74 -0.51 4.44 4.82 2bpnA3 PRO 17 HB2 0.02 -0.01 -0.09 -0.04 2.28 2.16 2bpnA3 PRO 17 HB3 0.03 0.00 0.03 -0.04 2.02 2.05 2bpnA3 PRO 17 HG2 0.03 0.08 0.15 -0.04 2.03 2.25 2bpnA3 PRO 17 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 2bpnA3 PRO 17 HD2 0.08 0.15 0.18 -0.04 3.68 4.05 2bpnA3 PRO 17 HD3 0.06 0.13 -0.06 -0.04 3.65 3.74 2bpnA3 VAL 18 H -0.01 0.86 0.35 -0.55 8.24 8.89 2bpnA3 VAL 18 HA -0.06 0.28 0.96 -0.75 4.13 4.56 2bpnA3 VAL 18 HB -0.11 -0.07 0.15 -0.04 2.12 2.05 2bpnA3 VAL 18 HG13 -0.14 0.01 -0.05 -0.04 0.97 0.75 2bpnA3 VAL 18 HG23 -0.26 0.09 -0.36 -0.04 0.95 0.38 2bpnA3 VAL 19 H -0.00 0.26 0.19 -0.55 8.24 8.15 2bpnA3 VAL 19 HA 0.05 0.03 0.88 -0.75 4.13 4.33 2bpnA3 VAL 19 HB 0.02 0.03 0.08 -0.04 2.12 2.21 2bpnA3 VAL 19 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.86 2bpnA3 VAL 19 HG23 0.03 0.03 -0.04 -0.04 0.95 0.92 2bpnA3 PHE 20 H 0.11 0.58 0.28 -0.55 8.34 8.76 2bpnA3 PHE 20 HA -0.04 0.07 0.65 -0.75 4.62 4.55 2bpnA3 PHE 20 HB2 -0.19 0.12 -0.09 -0.04 3.15 2.95 2bpnA3 PHE 20 HB3 -0.14 -0.01 -0.08 -0.04 3.06 2.78 2bpnA3 PHE 20 HD2 -0.43 0.00 -0.06 -0.04 7.28 6.75 2bpnA3 PHE 20 HE2 -0.91 0.01 -0.12 -0.04 7.38 6.33 2bpnA3 PHE 20 HZ -0.48 0.06 -0.10 -0.04 7.32 6.75 2bpnA3 ASN 21 H -0.24 0.21 0.12 -0.55 8.53 8.08 2bpnA3 ASN 21 HA -0.26 0.14 0.94 -0.75 4.76 4.83 2bpnA3 ASN 21 HB2 -0.12 -0.12 0.10 -0.04 2.88 2.70 2bpnA3 ASN 21 HB3 -0.08 -0.01 0.16 -0.04 2.79 2.81 2bpnA3 ASN 21 HD21 -0.03 -0.15 0.03 -0.04 7.03 6.84 2bpnA3 ASN 21 HD22 -0.02 0.11 -0.04 -0.04 7.74 7.75 2bpnA3 HIS 22 H -0.14 0.21 0.15 -0.55 8.41 8.08 2bpnA3 HIS 22 HA -0.30 0.18 0.27 -0.75 4.63 4.03 2bpnA3 HIS 22 HB2 -0.04 0.00 0.06 -0.04 3.26 3.24 2bpnA3 HIS 22 HB3 0.02 0.06 -0.02 -0.04 3.20 3.22 2bpnA3 HIS 22 HD2 0.07 -0.05 -0.03 -0.04 6.97 6.92 2bpnA3 HIS 22 HE1 0.50 0.03 -0.01 -0.04 7.75 8.22 2bpnA3 SER 23 H -0.05 -0.03 -0.39 -0.55 8.46 7.44 2bpnA3 SER 23 HA 0.00 0.15 0.39 -0.75 4.49 4.28 2bpnA3 SER 23 HB2 -0.02 0.07 0.03 -0.04 3.95 3.99 2bpnA3 SER 23 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.95 2bpnA3 THR 24 H -0.10 0.27 -0.27 -0.55 8.28 7.64 2bpnA3 THR 24 HA -0.13 0.13 0.58 -0.75 4.39 4.22 2bpnA3 THR 24 HB -0.16 0.02 0.14 -0.04 4.32 4.27 2bpnA3 THR 24 HG23 -0.06 -0.04 -0.01 -0.04 1.22 1.07 2bpnA3 HIS 25 H -0.02 0.18 -0.94 -0.55 8.41 7.09 2bpnA3 HIS 25 HA 0.03 0.07 0.56 -0.75 4.63 4.54 2bpnA3 HIS 25 HB2 -0.02 -0.01 -0.02 -0.04 3.26 3.17 2bpnA3 HIS 25 HB3 0.17 -0.01 0.10 -0.04 3.20 3.41 2bpnA3 HIS 25 HD2 0.13 -0.02 -0.03 -0.04 6.97 7.01 2bpnA3 HIS 25 HE1 0.11 -0.05 -0.04 -0.04 7.75 7.72 2bpnA3 LYS 26 H 0.02 0.18 -0.07 -0.55 8.42 8.00 2bpnA3 LYS 26 HA 0.12 0.20 0.92 -0.75 4.32 4.81 2bpnA3 LYS 26 HB2 0.05 -0.05 0.16 -0.04 1.87 1.98 2bpnA3 LYS 26 HB3 0.06 0.11 0.03 -0.04 1.79 1.95 2bpnA3 LYS 26 HG2 0.00 0.13 0.19 -0.04 1.46 1.74 2bpnA3 LYS 26 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.37 2bpnA3 LYS 26 HD2 0.02 -0.03 0.02 -0.04 1.69 1.65 2bpnA3 LYS 26 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2bpnA3 LYS 26 HE2 0.00 0.01 -0.14 -0.04 2.99 2.82 2bpnA3 LYS 26 HE3 0.01 -0.01 -0.16 -0.04 2.99 2.79 2bpnA3 SER 27 H 0.04 0.07 -0.19 -0.55 8.46 7.83 2bpnA3 SER 27 HA 0.03 0.24 0.86 -0.75 4.49 4.86 2bpnA3 SER 27 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.89 2bpnA3 SER 27 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 2bpnA3 VAL 28 H 0.08 0.27 -0.50 -0.55 8.24 7.55 2bpnA3 VAL 28 HA 0.05 0.15 0.80 -0.75 4.13 4.37 2bpnA3 VAL 28 HB 0.12 0.03 -0.11 -0.04 2.12 2.13 2bpnA3 VAL 28 HG13 0.06 0.03 -0.15 -0.04 0.97 0.87 2bpnA3 VAL 28 HG23 0.07 0.05 -0.27 -0.04 0.95 0.76 2bpnA3 LYS 29 H 0.05 0.15 0.07 -0.55 8.42 8.14 2bpnA3 LYS 29 HA 0.06 0.08 0.41 -0.75 4.32 4.12 2bpnA3 LYS 29 HB2 0.04 0.07 0.13 -0.04 1.87 2.07 2bpnA3 LYS 29 HB3 0.04 -0.04 0.00 -0.04 1.79 1.75 2bpnA3 LYS 29 HG2 0.04 0.06 0.02 -0.04 1.46 1.54 2bpnA3 LYS 29 HG3 0.05 -0.08 0.07 -0.04 1.46 1.46 2bpnA3 LYS 29 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2bpnA3 LYS 29 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 2bpnA3 LYS 29 HE2 0.04 0.02 0.03 -0.04 2.99 3.04 2bpnA3 LYS 29 HE3 0.06 -0.08 0.07 -0.04 2.99 3.00 2bpnA3 CYS 30 H 0.11 0.20 0.23 -0.55 8.50 8.49 2bpnA3 CYS 30 HA 0.16 0.13 0.42 -0.75 4.58 4.54 2bpnA3 CYS 30 HB2 0.26 0.04 0.04 -0.04 2.97 3.27 2bpnA3 CYS 30 HB3 0.37 0.05 0.14 -0.04 2.97 3.49 2bpnA3 GLY 31 H 0.06 -0.01 -0.45 -0.55 8.43 7.49 2bpnA3 GLY 31 HA2 0.02 -0.02 0.19 -0.51 4.01 3.69 2bpnA3 GLY 31 HA3 -0.00 0.42 0.25 -0.51 4.01 4.17 2bpnA3 ASP 32 H -0.00 0.67 -0.65 -0.55 8.40 7.87 2bpnA3 ASP 32 HA -0.02 0.06 0.51 -0.75 4.63 4.43 2bpnA3 ASP 32 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 2bpnA3 ASP 32 HB3 -0.01 0.02 -0.08 -0.04 2.70 2.59 2bpnA3 CYS 33 H -0.13 0.13 -0.12 -0.55 8.50 7.83 2bpnA3 CYS 33 HA -0.24 0.24 0.84 -0.75 4.58 4.67 2bpnA3 CYS 33 HB2 -0.32 -0.02 0.08 -0.04 2.97 2.67 2bpnA3 CYS 33 HB3 -0.70 0.01 -0.04 -0.04 2.97 2.20 2bpnA3 HIS 34 H -0.27 0.52 0.18 -0.55 8.41 8.30 2bpnA3 HIS 34 HA -0.42 0.18 0.81 -0.75 4.63 4.45 2bpnA3 HIS 34 HB2 -0.77 -0.03 0.15 -0.04 3.26 2.57 2bpnA3 HIS 34 HB3 -1.25 0.16 0.08 -0.04 3.20 2.14 2bpnA3 HIS 34 HD2 -0.20 -0.07 0.10 -0.04 6.97 6.76 2bpnA3 HIS 34 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.60 2bpnA3 HIS 35 H -0.34 0.31 -0.14 -0.55 8.41 7.68 2bpnA3 HIS 35 HA -0.28 0.13 0.44 -0.75 4.63 4.17 2bpnA3 HIS 35 HB2 -1.27 -0.01 0.05 -0.04 3.26 2.00 2bpnA3 HIS 35 HB3 -0.76 0.08 -0.04 -0.04 3.20 2.44 2bpnA3 HIS 35 HD2 -0.13 0.11 0.02 -0.04 6.97 6.94 2bpnA3 HIS 35 HE1 0.13 -0.09 -0.11 -0.04 7.75 7.64 2bpnA3 PRO 36 HA 0.04 0.00 0.37 -0.51 4.44 4.34 2bpnA3 PRO 36 HB2 0.07 -0.06 -0.04 -0.04 2.28 2.21 2bpnA3 PRO 36 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 2bpnA3 PRO 36 HG2 0.08 0.00 0.16 -0.04 2.03 2.23 2bpnA3 PRO 36 HG3 0.04 0.04 0.09 -0.04 2.03 2.17 2bpnA3 PRO 36 HD2 -0.19 0.12 0.21 -0.04 3.68 3.78 2bpnA3 PRO 36 HD3 -0.04 0.18 0.24 -0.04 3.65 3.99 2bpnA3 VAL 37 H 0.05 0.39 0.02 -0.55 8.24 8.16 2bpnA3 VAL 37 HA 0.17 0.16 0.92 -0.75 4.13 4.63 2bpnA3 VAL 37 HB 0.05 0.06 -0.03 -0.04 2.12 2.16 2bpnA3 VAL 37 HG13 0.17 -0.03 0.02 -0.04 0.97 1.09 2bpnA3 VAL 37 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 2bpnA3 ASN 38 H 0.08 0.17 0.10 -0.55 8.53 8.34 2bpnA3 ASN 38 HA 0.04 0.01 0.29 -0.75 4.76 4.35 2bpnA3 ASN 38 HB2 0.03 0.05 -0.43 -0.04 2.88 2.50 2bpnA3 ASN 38 HB3 0.03 0.06 0.15 -0.04 2.79 2.98 2bpnA3 ASN 38 HD21 0.05 -0.10 0.07 -0.04 7.03 7.00 2bpnA3 ASN 38 HD22 0.02 0.01 0.02 -0.04 7.74 7.76 2bpnA3 GLY 39 H 0.06 -0.06 -0.87 -0.55 8.43 7.02 2bpnA3 GLY 39 HA2 0.04 0.05 0.36 -0.51 4.01 3.95 2bpnA3 GLY 39 HA3 0.05 -0.05 0.13 -0.51 4.01 3.62 2bpnA3 LYS 40 H 0.05 -0.04 -0.25 -0.55 8.42 7.62 2bpnA3 LYS 40 HA 0.03 -0.05 0.37 -0.75 4.32 3.91 2bpnA3 LYS 40 HB2 0.02 0.17 0.26 -0.04 1.87 2.27 2bpnA3 LYS 40 HB3 0.03 0.05 -0.32 -0.04 1.79 1.50 2bpnA3 LYS 40 HG2 0.02 0.09 -0.29 -0.04 1.46 1.24 2bpnA3 LYS 40 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.36 2bpnA3 LYS 40 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2bpnA3 LYS 40 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2bpnA3 LYS 40 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2bpnA3 LYS 40 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 2bpnA3 GLU 41 H 0.05 0.09 0.08 -0.55 8.60 8.27 2bpnA3 GLU 41 HA 0.07 -0.01 0.29 -0.75 4.29 3.89 2bpnA3 GLU 41 HB2 0.07 -0.03 0.10 -0.04 2.09 2.18 2bpnA3 GLU 41 HB3 0.29 0.07 -0.12 -0.04 1.99 2.20 2bpnA3 GLU 41 HG2 0.14 0.22 -0.04 -0.04 2.34 2.61 2bpnA3 GLU 41 HG3 0.07 -0.11 0.05 -0.04 2.34 2.31 2bpnA3 ASP 42 H 0.01 0.36 0.18 -0.55 8.40 8.41 2bpnA3 ASP 42 HA 0.10 0.18 1.01 -0.75 4.63 5.16 2bpnA3 ASP 42 HB2 -0.09 0.08 0.13 -0.04 2.71 2.79 2bpnA3 ASP 42 HB3 0.00 -0.12 0.02 -0.04 2.70 2.56 2bpnA3 TYR 43 H 0.18 0.15 0.09 -0.55 8.29 8.16 2bpnA3 TYR 43 HA 0.05 0.23 0.82 -0.75 4.56 4.90 2bpnA3 TYR 43 HB2 -0.14 0.01 -0.00 -0.04 3.06 2.89 2bpnA3 TYR 43 HB3 -0.24 -0.03 0.14 -0.04 2.98 2.80 2bpnA3 TYR 43 HD2 -0.38 -0.10 -0.47 -0.04 7.15 6.15 2bpnA3 TYR 43 HE2 -0.14 -0.05 -0.11 -0.04 6.85 6.52 2bpnA3 ARG 44 H 0.06 0.05 -0.11 -0.55 8.46 7.91 2bpnA3 ARG 44 HA 0.06 0.14 0.59 -0.75 4.34 4.38 2bpnA3 ARG 44 HB2 0.02 0.15 -0.15 -0.04 1.90 1.88 2bpnA3 ARG 44 HB3 0.03 -0.05 0.07 -0.04 1.80 1.80 2bpnA3 ARG 44 HG2 0.04 -0.06 -0.03 -0.04 1.67 1.58 2bpnA3 ARG 44 HG3 0.03 0.01 0.02 -0.04 1.67 1.68 2bpnA3 ARG 44 HD2 0.01 0.03 -0.05 -0.04 3.22 3.18 2bpnA3 ARG 44 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2bpnA3 LYS 45 H 0.03 0.07 0.06 -0.55 8.42 8.02 2bpnA3 LYS 45 HA 0.05 0.01 0.32 -0.75 4.32 3.95 2bpnA3 LYS 45 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 2bpnA3 LYS 45 HB3 0.02 -0.08 0.04 -0.04 1.79 1.72 2bpnA3 LYS 45 HG2 0.04 0.06 0.08 -0.04 1.46 1.59 2bpnA3 LYS 45 HG3 0.03 0.01 0.11 -0.04 1.46 1.57 2bpnA3 LYS 45 HD2 0.01 -0.07 0.05 -0.04 1.69 1.65 2bpnA3 LYS 45 HD3 0.03 0.01 0.05 -0.04 1.68 1.73 2bpnA3 LYS 45 HE2 0.02 0.02 0.04 -0.04 2.99 3.02 2bpnA3 LYS 45 HE3 0.03 0.04 0.04 -0.04 2.99 3.06 2bpnA3 CYS 46 H 0.05 0.07 0.14 -0.55 8.50 8.22 2bpnA3 CYS 46 HA 0.07 0.14 0.34 -0.75 4.58 4.37 2bpnA3 CYS 46 HB2 0.23 -0.14 0.11 -0.04 2.97 3.13 2bpnA3 CYS 46 HB3 0.17 0.06 0.05 -0.04 2.97 3.21 2bpnA3 GLY 47 H -0.02 -0.17 -0.49 -0.55 8.43 7.21 2bpnA3 GLY 47 HA2 -0.57 -0.14 0.31 -0.51 4.01 3.10 2bpnA3 GLY 47 HA3 -0.25 0.26 0.64 -0.51 4.01 4.15 2bpnA3 THR 48 H -0.13 -0.06 -0.02 -0.55 8.28 7.53 2bpnA3 THR 48 HA -0.04 -0.07 0.33 -0.75 4.39 3.85 2bpnA3 THR 48 HB -0.02 0.33 -0.58 -0.04 4.32 4.01 2bpnA3 THR 48 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.89 2bpnA3 ALA 49 H -0.03 0.09 0.09 -0.55 8.40 8.00 2bpnA3 ALA 49 HA -0.03 0.04 0.45 -0.75 4.34 4.04 2bpnA3 ALA 49 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2bpnA3 GLY 50 H -0.03 0.15 0.15 -0.55 8.43 8.16 2bpnA3 GLY 50 HA2 -0.02 0.19 0.80 -0.51 4.01 4.48 2bpnA3 GLY 50 HA3 -0.02 -0.05 0.32 -0.51 4.01 3.76 2bpnA3 CYS 51 H -0.05 0.41 -0.13 -0.55 8.50 8.19 2bpnA3 CYS 51 HA -0.12 0.13 0.90 -0.75 4.58 4.74 2bpnA3 CYS 51 HB2 -0.03 0.60 0.23 -0.04 2.97 3.73 2bpnA3 CYS 51 HB3 -0.16 -0.06 0.19 -0.04 2.97 2.89 2bpnA3 HIS 52 H -0.14 0.35 0.23 -0.55 8.41 8.30 2bpnA3 HIS 52 HA 0.05 0.03 0.57 -0.75 4.63 4.52 2bpnA3 HIS 52 HB2 0.05 0.04 0.21 -0.04 3.26 3.52 2bpnA3 HIS 52 HB3 0.22 -0.03 -0.02 -0.04 3.20 3.33 2bpnA3 HIS 52 HD2 0.12 0.36 0.22 -0.04 6.97 7.63 2bpnA3 HIS 52 HE1 0.17 -0.11 0.06 -0.04 7.75 7.83 2bpnA3 ASP 53 H 0.02 0.16 0.42 -0.55 8.40 8.45 2bpnA3 ASP 53 HA -0.11 0.18 0.73 -0.75 4.63 4.69 2bpnA3 ASP 53 HB2 -0.03 -0.05 0.02 -0.04 2.71 2.61 2bpnA3 ASP 53 HB3 -0.04 0.04 -0.04 -0.04 2.70 2.63 2bpnA3 SER 54 H 0.08 0.15 0.04 -0.55 8.46 8.18 2bpnA3 SER 54 HA 0.05 0.05 0.37 -0.75 4.49 4.21 2bpnA3 SER 54 HB2 0.06 0.02 -0.07 -0.04 3.95 3.91 2bpnA3 SER 54 HB3 0.12 0.15 -0.51 -0.04 3.93 3.65 2bpnA3 MET 55 H 0.06 0.15 0.08 -0.55 8.47 8.22 2bpnA3 MET 55 HA 0.15 0.09 0.81 -0.75 4.52 4.83 2bpnA3 MET 55 HB2 0.07 0.02 0.16 -0.04 2.15 2.36 2bpnA3 MET 55 HB3 0.12 -0.02 0.14 -0.04 2.03 2.22 2bpnA3 MET 55 HG2 0.35 -0.02 -0.18 -0.04 2.63 2.74 2bpnA3 MET 55 HG3 0.10 0.13 -0.93 -0.04 2.56 1.82 2bpnA3 MET 55 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.90 2bpnA3 ASP 56 H 0.05 0.08 -0.04 -0.55 8.40 7.95 2bpnA3 ASP 56 HA -0.01 0.32 0.93 -0.75 4.63 5.11 2bpnA3 ASP 56 HB2 0.01 -0.04 -0.08 -0.04 2.71 2.56 2bpnA3 ASP 56 HB3 -0.00 -0.08 -0.05 -0.04 2.70 2.53 2bpnA3 LYS 57 H -0.04 0.20 0.04 -0.55 8.42 8.07 2bpnA3 LYS 57 HA -0.11 0.21 0.92 -0.75 4.32 4.58 2bpnA3 LYS 57 HB2 -0.10 -0.01 -0.04 -0.04 1.87 1.68 2bpnA3 LYS 57 HB3 -0.07 0.02 0.19 -0.04 1.79 1.88 2bpnA3 LYS 57 HG2 -0.23 0.04 -0.02 -0.04 1.46 1.20 2bpnA3 LYS 57 HG3 -0.13 0.01 -0.01 -0.04 1.46 1.30 2bpnA3 LYS 57 HD2 -0.08 0.01 -0.28 -0.04 1.69 1.29 2bpnA3 LYS 57 HD3 -0.18 0.01 0.02 -0.04 1.68 1.49 2bpnA3 LYS 57 HE2 -0.17 0.02 -0.03 -0.04 2.99 2.76 2bpnA3 LYS 57 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.80 2bpnA3 LYS 58 H -0.02 0.27 -0.21 -0.55 8.42 7.90 2bpnA3 LYS 58 HA -0.02 0.09 0.31 -0.75 4.32 3.95 2bpnA3 LYS 58 HB2 -0.02 -0.04 -0.41 -0.04 1.87 1.36 2bpnA3 LYS 58 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 2bpnA3 LYS 58 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.43 2bpnA3 LYS 58 HG3 -0.02 0.15 0.27 -0.04 1.46 1.82 2bpnA3 LYS 58 HD2 -0.02 0.00 0.06 -0.04 1.69 1.69 2bpnA3 LYS 58 HD3 -0.02 -0.00 0.06 -0.04 1.68 1.68 2bpnA3 LYS 58 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.86 2bpnA3 LYS 58 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2bpnA3 ASP 59 H -0.01 0.09 -0.01 -0.55 8.40 7.92 2bpnA3 ASP 59 HA -0.02 0.06 0.37 -0.75 4.63 4.28 2bpnA3 ASP 59 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 2bpnA3 ASP 59 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 2bpnA3 LYS 60 H -0.09 0.10 0.23 -0.55 8.42 8.10 2bpnA3 LYS 60 HA -0.14 0.19 0.90 -0.75 4.32 4.51 2bpnA3 LYS 60 HB2 -0.09 -0.02 0.10 -0.04 1.87 1.82 2bpnA3 LYS 60 HB3 -0.19 0.02 0.17 -0.04 1.79 1.75 2bpnA3 LYS 60 HG2 0.14 -0.05 0.02 -0.04 1.46 1.54 2bpnA3 LYS 60 HG3 0.05 0.10 -0.29 -0.04 1.46 1.28 2bpnA3 LYS 60 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 2bpnA3 LYS 60 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 2bpnA3 LYS 60 HE2 0.04 -0.06 -0.07 -0.04 2.99 2.86 2bpnA3 LYS 60 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 2bpnA3 SER 61 H -0.13 -0.08 0.01 -0.55 8.46 7.71 2bpnA3 SER 61 HA -0.17 0.18 0.39 -0.75 4.49 4.14 2bpnA3 SER 61 HB2 -0.05 0.04 0.14 -0.04 3.95 4.03 2bpnA3 SER 61 HB3 -0.02 -0.10 0.03 -0.04 3.93 3.80 2bpnA3 ALA 62 H 0.01 0.15 0.17 -0.55 8.40 8.18 2bpnA3 ALA 62 HA 0.28 0.18 0.35 -0.75 4.34 4.39 2bpnA3 ALA 62 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 2bpnA3 LYS 63 H 0.06 -0.08 -0.41 -0.55 8.42 7.44 2bpnA3 LYS 63 HA 0.09 0.17 0.29 -0.75 4.32 4.11 2bpnA3 LYS 63 HB2 0.04 -0.09 -0.00 -0.04 1.87 1.77 2bpnA3 LYS 63 HB3 0.05 -0.10 -0.03 -0.04 1.79 1.67 2bpnA3 LYS 63 HG2 -0.01 0.03 -0.08 -0.04 1.46 1.36 2bpnA3 LYS 63 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.40 2bpnA3 LYS 63 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 2bpnA3 LYS 63 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 2bpnA3 LYS 63 HE2 -0.04 0.06 -0.11 -0.04 2.99 2.86 2bpnA3 LYS 63 HE3 -0.07 0.00 -0.14 -0.04 2.99 2.74 2bpnA3 GLY 64 H 0.11 0.24 -0.55 -0.55 8.43 7.69 2bpnA3 GLY 64 HA2 0.18 0.10 0.12 -0.51 4.01 3.90 2bpnA3 GLY 64 HA3 0.17 -0.12 0.24 -0.51 4.01 3.79 2bpnA3 TYR 65 H 0.29 0.46 0.26 -0.55 8.29 8.76 2bpnA3 TYR 65 HA 0.07 0.18 0.47 -0.75 4.56 4.53 2bpnA3 TYR 65 HB2 0.11 0.13 -0.07 -0.04 3.06 3.19 2bpnA3 TYR 65 HB3 0.11 -0.11 0.14 -0.04 2.98 3.08 2bpnA3 TYR 65 HD2 0.04 0.02 -0.01 -0.04 7.15 7.16 2bpnA3 TYR 65 HE2 0.01 -0.07 -0.08 -0.04 6.85 6.67 2bpnA3 TYR 66 H 0.27 0.13 -0.03 -0.55 8.29 8.11 2bpnA3 TYR 66 HA -0.01 0.18 0.50 -0.75 4.56 4.49 2bpnA3 TYR 66 HB2 -0.11 0.04 0.04 -0.04 3.06 2.99 2bpnA3 TYR 66 HB3 -0.04 0.01 0.05 -0.04 2.98 2.95 2bpnA3 TYR 66 HD2 -0.31 0.02 -0.16 -0.04 7.15 6.66 2bpnA3 TYR 66 HE2 -0.49 0.02 -0.02 -0.04 6.85 6.32 2bpnA3 HIS 67 H 0.21 0.18 -0.89 -0.55 8.41 7.37 2bpnA3 HIS 67 HA -0.06 0.04 0.77 -0.75 4.63 4.63 2bpnA3 HIS 67 HB2 0.09 -0.04 0.04 -0.04 3.26 3.32 2bpnA3 HIS 67 HB3 0.09 0.00 -0.06 -0.04 3.20 3.19 2bpnA3 HIS 67 HD2 0.06 0.07 -0.29 -0.04 6.97 6.77 2bpnA3 HIS 67 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.63 2bpnA3 VAL 68 H -0.05 0.28 -0.38 -0.55 8.24 7.54 2bpnA3 VAL 68 HA -0.22 0.18 0.79 -0.75 4.13 4.12 2bpnA3 VAL 68 HB -0.28 0.00 0.19 -0.04 2.12 2.00 2bpnA3 VAL 68 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 2bpnA3 VAL 68 HG23 -0.40 0.02 0.08 -0.04 0.95 0.60 2bpnA3 MET 69 H -0.20 0.03 -0.56 -0.55 8.47 7.19 2bpnA3 MET 69 HA -0.30 0.10 0.63 -0.75 4.52 4.20 2bpnA3 MET 69 HB2 -0.46 -0.03 0.20 -0.04 2.15 1.82 2bpnA3 MET 69 HB3 -0.33 0.09 0.09 -0.04 2.03 1.84 2bpnA3 MET 69 HG2 -0.23 -0.13 -0.44 -0.04 2.63 1.79 2bpnA3 MET 69 HG3 -0.15 -0.13 0.06 -0.04 2.56 2.30 2bpnA3 MET 69 HE3 -0.08 0.01 -0.05 -0.04 2.10 1.94 2bpnA3 HIS 70 H -0.26 0.23 -0.19 -0.55 8.41 7.64 2bpnA3 HIS 70 HA -0.27 -0.05 0.65 -0.75 4.63 4.20 2bpnA3 HIS 70 HB2 -0.87 0.18 0.18 -0.04 3.26 2.71 2bpnA3 HIS 70 HB3 -0.46 -0.02 0.07 -0.04 3.20 2.75 2bpnA3 HIS 70 HD2 -0.05 -0.02 0.06 -0.04 6.97 6.92 2bpnA3 HIS 70 HE1 -0.03 -0.06 -0.01 -0.04 7.75 7.61 2bpnA3 ASP 71 H -0.17 0.17 0.15 -0.55 8.40 8.00 2bpnA3 ASP 71 HA -0.04 0.03 0.35 -0.75 4.63 4.22 2bpnA3 ASP 71 HB2 -0.39 0.28 0.15 -0.04 2.71 2.71 2bpnA3 ASP 71 HB3 -0.12 -0.09 -0.05 -0.04 2.70 2.41 2bpnA3 LYS 72 H -0.04 0.04 0.22 -0.55 8.42 8.09 2bpnA3 LYS 72 HA -0.07 0.19 0.94 -0.75 4.32 4.62 2bpnA3 LYS 72 HB2 -0.02 0.04 0.09 -0.04 1.87 1.93 2bpnA3 LYS 72 HB3 -0.03 0.00 0.02 -0.04 1.79 1.74 2bpnA3 LYS 72 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 2bpnA3 LYS 72 HG3 -0.01 0.05 -0.03 -0.04 1.46 1.44 2bpnA3 LYS 72 HD2 -0.00 0.07 -0.02 -0.04 1.69 1.69 2bpnA3 LYS 72 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.59 2bpnA3 LYS 72 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 2bpnA3 LYS 72 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 2bpnA3 ASN 73 H -0.03 -0.07 0.06 -0.55 8.53 7.95 2bpnA3 ASN 73 HA -0.02 0.21 0.59 -0.75 4.76 4.79 2bpnA3 ASN 73 HB2 0.02 -0.07 0.17 -0.04 2.88 2.96 2bpnA3 ASN 73 HB3 0.02 0.03 0.23 -0.04 2.79 3.03 2bpnA3 ASN 73 HD21 0.01 -0.01 0.04 -0.04 7.03 7.04 2bpnA3 ASN 73 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2bpnA3 THR 74 H -0.07 0.43 -0.76 -0.55 8.28 7.33 2bpnA3 THR 74 HA -0.05 0.13 0.85 -0.75 4.39 4.57 2bpnA3 THR 74 HB -0.16 -0.10 0.06 -0.04 4.32 4.08 2bpnA3 THR 74 HG23 -0.48 0.03 -0.26 -0.04 1.22 0.47 2bpnA3 LYS 75 H -0.21 0.09 0.13 -0.55 8.42 7.88 2bpnA3 LYS 75 HA -0.22 0.07 0.41 -0.75 4.32 3.82 2bpnA3 LYS 75 HB2 -0.35 -0.04 0.14 -0.04 1.87 1.57 2bpnA3 LYS 75 HB3 -0.99 0.01 0.11 -0.04 1.79 0.88 2bpnA3 LYS 75 HG2 -0.67 -0.01 0.01 -0.04 1.46 0.74 2bpnA3 LYS 75 HG3 -0.52 0.05 0.00 -0.04 1.46 0.95 2bpnA3 LYS 75 HD2 -0.19 -0.03 0.03 -0.04 1.69 1.46 2bpnA3 LYS 75 HD3 -0.15 -0.02 0.03 -0.04 1.68 1.49 2bpnA3 LYS 75 HE2 -0.12 0.03 0.10 -0.04 2.99 2.96 2bpnA3 LYS 75 HE3 -0.12 0.02 0.02 -0.04 2.99 2.86 2bpnA3 PHE 76 H -0.24 0.02 -0.11 -0.55 8.34 7.46 2bpnA3 PHE 76 HA -0.05 0.18 0.93 -0.75 4.62 4.92 2bpnA3 PHE 76 HB2 -0.08 0.03 0.03 -0.04 3.15 3.08 2bpnA3 PHE 76 HB3 -0.04 0.13 0.11 -0.04 3.06 3.23 2bpnA3 PHE 76 HD2 -0.22 0.08 -0.04 -0.04 7.28 7.06 2bpnA3 PHE 76 HE2 -0.46 -0.01 -0.03 -0.04 7.38 6.84 2bpnA3 PHE 76 HZ -0.16 0.01 -0.01 -0.04 7.32 7.12 2bpnA3 LYS 77 H 0.11 0.12 0.17 -0.55 8.42 8.26 2bpnA3 LYS 77 HA -0.01 0.03 0.45 -0.75 4.32 4.03 2bpnA3 LYS 77 HB2 -0.01 0.14 0.09 -0.04 1.87 2.05 2bpnA3 LYS 77 HB3 -0.01 -0.14 0.13 -0.04 1.79 1.73 2bpnA3 LYS 77 HG2 0.03 0.02 0.03 -0.04 1.46 1.51 2bpnA3 LYS 77 HG3 0.04 0.04 0.12 -0.04 1.46 1.62 2bpnA3 LYS 77 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2bpnA3 LYS 77 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 2bpnA3 LYS 77 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 2bpnA3 LYS 77 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 2bpnA3 SER 78 H -0.08 -0.11 0.10 -0.55 8.46 7.83 2bpnA3 SER 78 HA -0.16 0.48 0.85 -0.75 4.49 4.91 2bpnA3 SER 78 HB2 -0.24 -0.24 -0.15 -0.04 3.95 3.27 2bpnA3 SER 78 HB3 -0.17 0.34 -0.14 -0.04 3.93 3.93 2bpnA3 CYS 79 H -0.32 0.03 -0.08 -0.55 8.50 7.59 2bpnA3 CYS 79 HA -0.30 0.24 0.87 -0.75 4.58 4.63 2bpnA3 CYS 79 HB2 -0.48 0.17 0.10 -0.04 2.97 2.71 2bpnA3 CYS 79 HB3 -0.45 0.02 0.04 -0.04 2.97 2.54 2bpnA3 VAL 80 H -0.32 0.07 0.00 -0.55 8.24 7.44 2bpnA3 VAL 80 HA -0.17 0.21 0.57 -0.75 4.13 3.99 2bpnA3 VAL 80 HB -0.13 0.11 0.17 -0.04 2.12 2.23 2bpnA3 VAL 80 HG13 0.01 0.01 -0.00 -0.04 0.97 0.94 2bpnA3 VAL 80 HG23 -0.20 0.06 0.09 -0.04 0.95 0.86 2bpnA3 GLY 81 H -0.13 0.01 -0.22 -0.55 8.43 7.55 2bpnA3 GLY 81 HA2 -0.05 0.05 0.26 -0.51 4.01 3.76 2bpnA3 GLY 81 HA3 -0.03 0.11 0.33 -0.51 4.01 3.91 2bpnA3 CYS 82 H -0.02 0.17 -0.21 -0.55 8.50 7.89 2bpnA3 CYS 82 HA 0.03 0.07 0.27 -0.75 4.58 4.20 2bpnA3 CYS 82 HB2 0.03 0.06 0.06 -0.04 2.97 3.07 2bpnA3 CYS 82 HB3 0.14 0.08 -0.03 -0.04 2.97 3.12 2bpnA3 HIS 83 H 0.16 0.20 -0.64 -0.55 8.41 7.58 2bpnA3 HIS 83 HA -0.00 -0.02 0.35 -0.75 4.63 4.20 2bpnA3 HIS 83 HB2 -0.03 0.09 0.10 -0.04 3.26 3.39 2bpnA3 HIS 83 HB3 -0.01 -0.14 -0.10 -0.04 3.20 2.92 2bpnA3 HIS 83 HD2 0.04 -0.13 -0.04 -0.04 6.97 6.79 2bpnA3 HIS 83 HE1 0.05 -0.06 0.05 -0.04 7.75 7.75 2bpnA3 VAL 84 H 0.06 0.53 -0.23 -0.55 8.24 8.06 2bpnA3 VAL 84 HA 0.04 -0.04 0.51 -0.75 4.13 3.89 2bpnA3 VAL 84 HB 0.01 0.08 0.24 -0.04 2.12 2.42 2bpnA3 VAL 84 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.85 2bpnA3 VAL 84 HG23 0.02 -0.09 -0.04 -0.04 0.95 0.81 2bpnA3 GLU 85 H 0.03 0.52 -0.05 -0.55 8.60 8.55 2bpnA3 GLU 85 HA 0.01 0.05 0.46 -0.75 4.29 4.06 2bpnA3 GLU 85 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2bpnA3 GLU 85 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 2bpnA3 GLU 85 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 2bpnA3 GLU 85 HG3 0.01 -0.05 0.00 -0.04 2.34 2.26 2bpnA3 VAL 86 H 0.02 0.09 -0.86 -0.55 8.24 6.94 2bpnA3 VAL 86 HA -0.01 0.10 0.88 -0.75 4.13 4.35 2bpnA3 VAL 86 HB -0.04 0.01 0.17 -0.04 2.12 2.22 2bpnA3 VAL 86 HG13 -0.06 -0.05 -0.08 -0.04 0.97 0.74 2bpnA3 VAL 86 HG23 0.00 -0.05 -0.21 -0.04 0.95 0.65 2bpnA3 ALA 87 H -0.00 0.84 0.25 -0.55 8.40 8.95 2bpnA3 ALA 87 HA -0.02 -0.06 0.56 -0.75 4.34 4.07 2bpnA3 ALA 87 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 2bpnA3 GLY 88 H -0.00 -0.07 0.15 -0.55 8.43 7.96 2bpnA3 GLY 88 HA2 0.00 0.29 0.67 -0.51 4.01 4.46 2bpnA3 GLY 88 HA3 0.01 0.03 0.33 -0.51 4.01 3.86 2bpnA3 ALA 89 H -0.00 0.22 0.07 -0.55 8.40 8.13 2bpnA3 ALA 89 HA -0.00 0.16 0.52 -0.75 4.34 4.26 2bpnA3 ALA 89 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2bpnA3 ASP 90 H -0.00 -0.04 -0.08 -0.55 8.40 7.73 2bpnA3 ASP 90 HA -0.00 0.29 1.01 -0.75 4.63 5.17 2bpnA3 ASP 90 HB2 -0.01 0.12 -0.03 -0.04 2.71 2.75 2bpnA3 ASP 90 HB3 -0.01 -0.10 0.05 -0.04 2.70 2.60 2bpnA3 ALA 91 H 0.00 0.22 0.11 -0.55 8.40 8.18 2bpnA3 ALA 91 HA 0.01 0.20 0.43 -0.75 4.34 4.22 2bpnA3 ALA 91 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 2bpnA3 ALA 92 H 0.00 0.15 0.05 -0.55 8.40 8.06 2bpnA3 ALA 92 HA 0.01 0.15 0.30 -0.75 4.34 4.04 2bpnA3 ALA 92 HB3 0.00 0.05 0.05 -0.04 1.41 1.47 2bpnA3 LYS 93 H -0.00 0.05 -0.44 -0.55 8.42 7.47 2bpnA3 LYS 93 HA -0.01 0.09 0.40 -0.75 4.32 4.04 2bpnA3 LYS 93 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 2bpnA3 LYS 93 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 2bpnA3 LYS 93 HG2 -0.04 -0.02 0.08 -0.04 1.46 1.44 2bpnA3 LYS 93 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 2bpnA3 LYS 93 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 2bpnA3 LYS 93 HD3 -0.05 0.07 -0.02 -0.04 1.68 1.64 2bpnA3 LYS 93 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.85 2bpnA3 LYS 93 HE3 -0.03 0.08 -0.01 -0.04 2.99 2.99 2bpnA3 LYS 94 H 0.01 0.39 -0.37 -0.55 8.42 7.90 2bpnA3 LYS 94 HA 0.02 0.01 0.55 -0.75 4.32 4.15 2bpnA3 LYS 94 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 2bpnA3 LYS 94 HB3 0.01 0.18 0.22 -0.04 1.79 2.16 2bpnA3 LYS 94 HG2 0.01 -0.11 0.04 -0.04 1.46 1.36 2bpnA3 LYS 94 HG3 0.01 0.19 -0.26 -0.04 1.46 1.36 2bpnA3 LYS 94 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.59 2bpnA3 LYS 94 HD3 0.02 0.01 0.02 -0.04 1.68 1.70 2bpnA3 LYS 94 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 2bpnA3 LYS 94 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2bpnA3 LYS 95 H 0.02 0.46 -0.71 -0.55 8.42 7.63 2bpnA3 LYS 95 HA 0.03 0.15 0.83 -0.75 4.32 4.58 2bpnA3 LYS 95 HB2 0.02 0.00 -0.14 -0.04 1.87 1.71 2bpnA3 LYS 95 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 2bpnA3 LYS 95 HG2 0.03 -0.07 0.14 -0.04 1.46 1.51 2bpnA3 LYS 95 HG3 0.02 0.02 -0.03 -0.04 1.46 1.42 2bpnA3 LYS 95 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2bpnA3 LYS 95 HD3 0.02 0.00 0.05 -0.04 1.68 1.70 2bpnA3 LYS 95 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.84 2bpnA3 LYS 95 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2bpnA3 ASP 96 H 0.02 0.14 -0.05 -0.55 8.40 7.97 2bpnA3 ASP 96 HA 0.04 0.25 0.96 -0.75 4.63 5.12 2bpnA3 ASP 96 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 2bpnA3 ASP 96 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 2bpnA3 LEU 97 H 0.03 0.49 0.29 -0.55 8.37 8.63 2bpnA3 LEU 97 HA 0.13 0.13 0.80 -0.75 4.35 4.66 2bpnA3 LEU 97 HB2 0.02 0.04 0.16 -0.04 1.64 1.82 2bpnA3 LEU 97 HB3 -0.09 0.01 0.11 -0.04 1.64 1.62 2bpnA3 LEU 97 HG -0.04 0.09 0.20 -0.04 1.64 1.85 2bpnA3 LEU 97 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.76 2bpnA3 LEU 97 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.64 2bpnA3 THR 98 H 0.07 0.04 -0.07 -0.55 8.28 7.77 2bpnA3 THR 98 HA 0.08 0.21 0.80 -0.75 4.39 4.72 2bpnA3 THR 98 HB 0.05 -0.02 0.10 -0.04 4.32 4.41 2bpnA3 THR 98 HG23 0.07 0.00 -0.16 -0.04 1.22 1.09 2bpnA3 GLY 99 H 0.07 -0.18 -0.75 -0.55 8.43 7.02 2bpnA3 GLY 99 HA2 0.06 0.31 -0.06 -0.51 4.01 3.81 2bpnA3 GLY 99 HA3 0.05 0.03 0.28 -0.51 4.01 3.87 2bpnA3 CYS 100 H 0.05 0.03 0.17 -0.55 8.50 8.20 2bpnA3 CYS 100 HA 0.09 0.24 0.87 -0.75 4.58 5.02 2bpnA3 CYS 100 HB2 0.02 -0.05 0.15 -0.04 2.97 3.04 2bpnA3 CYS 100 HB3 -0.02 0.00 0.02 -0.04 2.97 2.93 2bpnA3 LYS 101 H 0.04 0.06 0.17 -0.55 8.42 8.14 2bpnA3 LYS 101 HA 0.05 0.36 1.04 -0.75 4.32 5.02 2bpnA3 LYS 101 HB2 0.01 0.06 -0.01 -0.04 1.87 1.88 2bpnA3 LYS 101 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 2bpnA3 LYS 101 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 2bpnA3 LYS 101 HG3 0.02 -0.01 -0.24 -0.04 1.46 1.19 2bpnA3 LYS 101 HD2 0.03 -0.06 0.09 -0.04 1.69 1.71 2bpnA3 LYS 101 HD3 0.03 0.10 0.13 -0.04 1.68 1.89 2bpnA3 LYS 101 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2bpnA3 LYS 101 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2bpnA3 LYS 102 H 0.06 0.51 0.26 -0.55 8.42 8.69 2bpnA3 LYS 102 HA 0.04 -0.03 0.34 -0.75 4.32 3.91 2bpnA3 LYS 102 HB2 0.03 -0.05 -0.34 -0.04 1.87 1.47 2bpnA3 LYS 102 HB3 0.03 0.11 0.35 -0.04 1.79 2.24 2bpnA3 LYS 102 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 2bpnA3 LYS 102 HG3 0.02 -0.01 0.15 -0.04 1.46 1.58 2bpnA3 LYS 102 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2bpnA3 LYS 102 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 2bpnA3 LYS 102 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2bpnA3 LYS 102 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2bpnA3 SER 103 H 0.08 0.14 -0.53 -0.55 8.46 7.61 2bpnA3 SER 103 HA 0.05 0.17 0.55 -0.75 4.49 4.50 2bpnA3 SER 103 HB2 0.08 -0.08 -0.46 -0.04 3.95 3.45 2bpnA3 SER 103 HB3 0.12 -0.06 -0.39 -0.04 3.93 3.56 2bpnA3 LYS 104 H 0.05 0.43 0.17 -0.55 8.42 8.52 2bpnA3 LYS 104 HA 0.03 0.05 0.32 -0.75 4.32 3.96 2bpnA3 LYS 104 HB2 0.05 0.09 0.17 -0.04 1.87 2.15 2bpnA3 LYS 104 HB3 0.05 0.02 -0.00 -0.04 1.79 1.81 2bpnA3 LYS 104 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 2bpnA3 LYS 104 HG3 0.02 -0.00 0.05 -0.04 1.46 1.48 2bpnA3 LYS 104 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 2bpnA3 LYS 104 HD3 0.03 0.06 0.09 -0.04 1.68 1.82 2bpnA3 LYS 104 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2bpnA3 LYS 104 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2bpnA3 CYS 105 H 0.02 0.09 -0.26 -0.55 8.50 7.81 2bpnA3 CYS 105 HA -0.08 0.09 0.50 -0.75 4.58 4.33 2bpnA3 CYS 105 HB2 -0.15 -0.02 0.03 -0.04 2.97 2.79 2bpnA3 CYS 105 HB3 -0.32 0.02 -0.00 -0.04 2.97 2.62 2bpnA3 HIS 106 H 0.03 0.02 -0.27 -0.55 8.41 7.64 2bpnA3 HIS 106 HA 0.03 0.25 0.70 -0.75 4.63 4.85 2bpnA3 HIS 106 HB2 0.04 0.03 0.09 -0.04 3.26 3.38 2bpnA3 HIS 106 HB3 0.03 0.00 0.21 -0.04 3.20 3.40 2bpnA3 HIS 106 HD2 0.09 0.07 0.01 -0.04 6.97 7.10 2bpnA3 HIS 106 HE1 0.09 -0.05 -0.09 -0.04 7.75 7.67 2bpnA3 GLU 107 H 0.04 0.32 -0.55 -0.55 8.60 7.86 2bpnA3 GLU 107 HA 0.05 -0.07 0.45 -0.75 4.29 3.97 2bpnA3 GLU 107 HB2 0.03 0.17 -0.06 -0.04 2.09 2.19 2bpnA3 GLU 107 HB3 0.03 -0.09 -0.01 -0.04 1.99 1.88 2bpnA3 GLU 107 HG2 0.03 -0.13 -0.25 -0.04 2.34 1.94 2bpnA3 GLU 107 HG3 0.03 -0.04 -0.67 -0.04 2.34 1.63