============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 6 1.040 -3.931 0.794 2.167 -99.200 -91.000 TRP6 6 1.020 -2.203 -0.742 1.716 -99.200 -91.000 PHE 13 1.000 -1.374 9.817 -2.765 -99.200 -91.000 PHE 19 1.000 -1.350 -5.791 -2.422 -99.200 -91.000 HIS 28 0.900 -3.302 -2.586 -10.038 -99.200 -91.000 HIS 30 0.900 -12.872 -2.626 -3.803 -99.200 -91.000 TYR 51 0.840 -1.576 -4.675 5.779 -99.200 -91.000 PHE 58 1.000 5.433 -11.247 -4.833 -99.200 -91.000 PHE 63 1.000 8.946 -2.204 -5.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hbpA5 LYS 3 H 0.10 0.20 -0.01 -0.55 8.42 8.16 2hbpA5 LYS 3 HA 0.08 -0.06 0.20 -0.75 4.32 3.79 2hbpA5 LYS 3 HB2 0.16 0.01 0.03 -0.04 1.87 2.03 2hbpA5 LYS 3 HB3 0.28 0.01 0.09 -0.04 1.79 2.12 2hbpA5 LYS 3 HG2 0.04 0.00 -0.02 -0.04 1.46 1.44 2hbpA5 LYS 3 HG3 0.08 0.01 -0.15 -0.04 1.46 1.36 2hbpA5 LYS 3 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 2hbpA5 LYS 3 HD3 0.05 0.00 -0.01 -0.04 1.68 1.69 2hbpA5 LYS 3 HE2 0.03 0.01 -0.07 -0.04 2.99 2.93 2hbpA5 LYS 3 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2hbpA5 LYS 4 H 0.07 0.16 0.08 -0.55 8.42 8.18 2hbpA5 LYS 4 HA 0.08 0.03 0.27 -0.75 4.32 3.94 2hbpA5 LYS 4 HB2 0.08 -0.04 -0.14 -0.04 1.87 1.73 2hbpA5 LYS 4 HB3 0.12 0.21 -0.18 -0.04 1.79 1.89 2hbpA5 LYS 4 HG2 0.14 -0.02 0.17 -0.04 1.46 1.71 2hbpA5 LYS 4 HG3 0.09 -0.02 0.07 -0.04 1.46 1.56 2hbpA5 LYS 4 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.69 2hbpA5 LYS 4 HD3 0.10 0.03 -0.02 -0.04 1.68 1.76 2hbpA5 LYS 4 HE2 0.09 -0.01 0.02 -0.04 2.99 3.04 2hbpA5 LYS 4 HE3 0.08 0.03 0.01 -0.04 2.99 3.07 2hbpA5 SER 5 H 0.10 -0.02 -0.48 -0.55 8.46 7.51 2hbpA5 SER 5 HA 0.22 0.12 -0.19 -0.75 4.49 3.89 2hbpA5 SER 5 HB2 0.12 -0.12 -0.38 -0.04 3.95 3.53 2hbpA5 SER 5 HB3 0.11 0.17 -0.30 -0.04 3.93 3.87 2hbpA5 ARG 6 H 0.30 0.78 0.30 -0.55 8.46 9.28 2hbpA5 ARG 6 HA 0.02 0.18 0.87 -0.75 4.34 4.65 2hbpA5 ARG 6 HB2 -0.23 -0.12 0.14 -0.04 1.90 1.66 2hbpA5 ARG 6 HB3 -0.05 0.10 -0.09 -0.04 1.80 1.73 2hbpA5 ARG 6 HG2 0.24 0.18 0.19 -0.04 1.67 2.24 2hbpA5 ARG 6 HG3 -0.63 -0.03 -0.13 -0.04 1.67 0.83 2hbpA5 ARG 6 HD2 0.17 -0.07 0.03 -0.04 3.22 3.31 2hbpA5 ARG 6 HD3 -0.35 -0.03 -0.01 -0.04 3.22 2.79 2hbpA5 LEU 7 H -0.14 0.17 0.15 -0.55 8.37 8.01 2hbpA5 LEU 7 HA 0.10 0.26 0.58 -0.75 4.35 4.54 2hbpA5 LEU 7 HB2 -0.02 -0.02 0.04 -0.04 1.64 1.60 2hbpA5 LEU 7 HB3 -0.08 -0.00 0.14 -0.04 1.64 1.66 2hbpA5 LEU 7 HG -0.00 0.01 -0.07 -0.04 1.64 1.54 2hbpA5 LEU 7 HD13 0.02 0.03 -0.29 -0.04 0.93 0.65 2hbpA5 LEU 7 HD23 0.06 0.03 -0.22 -0.04 0.89 0.72 2hbpA5 TRP 8 H 0.37 0.85 0.47 -0.55 7.97 9.12 2hbpA5 TRP 8 HA 0.01 0.14 0.88 -0.75 4.62 4.90 2hbpA5 TRP 8 HB2 0.08 -0.03 -0.00 -0.04 3.23 3.24 2hbpA5 TRP 8 HB3 0.07 -0.04 -0.05 -0.04 3.23 3.17 2hbpA5 TRP 8 HD1 0.05 0.22 0.01 -0.04 7.22 7.45 2hbpA5 TRP 8 HE1 0.11 0.41 -0.14 -0.04 10.20 10.54 2hbpA5 TRP 8 HE3 0.07 -0.05 -0.05 -0.04 7.59 7.52 2hbpA5 TRP 8 HZ2 0.34 -0.10 -0.03 -0.04 7.44 7.61 2hbpA5 TRP 8 HZ3 0.07 0.02 -0.10 -0.04 7.13 7.08 2hbpA5 TRP 8 HH2 0.14 0.01 -0.05 -0.04 7.19 7.25 2hbpA5 VAL 9 H 0.21 0.16 0.21 -0.55 8.24 8.27 2hbpA5 VAL 9 HA 0.19 0.46 0.82 -0.75 4.13 4.85 2hbpA5 VAL 9 HB 0.06 -0.12 0.05 -0.04 2.12 2.08 2hbpA5 VAL 9 HG13 0.08 0.13 0.06 -0.04 0.97 1.20 2hbpA5 VAL 9 HG23 0.05 0.01 -0.21 -0.04 0.95 0.75 2hbpA5 ASP 10 H 0.19 0.43 0.23 -0.55 8.40 8.70 2hbpA5 ASP 10 HA 0.07 -0.01 0.99 -0.75 4.63 4.93 2hbpA5 ASP 10 HB2 -0.09 0.29 0.16 -0.04 2.71 3.03 2hbpA5 ASP 10 HB3 0.10 -0.01 0.11 -0.04 2.70 2.86 2hbpA5 ARG 11 H 0.03 0.82 0.16 -0.55 8.46 8.91 2hbpA5 ARG 11 HA 0.04 -0.00 0.22 -0.75 4.34 3.85 2hbpA5 ARG 11 HB2 0.03 0.23 -0.17 -0.04 1.90 1.95 2hbpA5 ARG 11 HB3 0.03 0.01 -0.00 -0.04 1.80 1.79 2hbpA5 ARG 11 HG2 0.03 -0.14 0.06 -0.04 1.67 1.58 2hbpA5 ARG 11 HG3 0.03 0.02 -0.00 -0.04 1.67 1.67 2hbpA5 ARG 11 HD2 0.03 0.01 0.05 -0.04 3.22 3.26 2hbpA5 ARG 11 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.08 2hbpA5 SER 12 H 0.05 0.05 -0.11 -0.55 8.46 7.89 2hbpA5 SER 12 HA 0.04 0.18 0.38 -0.75 4.49 4.33 2hbpA5 SER 12 HB2 0.08 -0.19 0.04 -0.04 3.95 3.84 2hbpA5 SER 12 HB3 0.05 0.10 0.10 -0.04 3.93 4.13 2hbpA5 GLY 13 H 0.08 0.03 -0.44 -0.55 8.43 7.55 2hbpA5 GLY 13 HA2 0.07 0.08 0.24 -0.51 4.01 3.89 2hbpA5 GLY 13 HA3 0.05 0.23 0.64 -0.51 4.01 4.42 2hbpA5 THR 14 H 0.13 -0.11 -0.22 -0.55 8.28 7.53 2hbpA5 THR 14 HA 0.06 0.20 0.46 -0.75 4.39 4.35 2hbpA5 THR 14 HB 0.27 -0.09 0.03 -0.04 4.32 4.49 2hbpA5 THR 14 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 2hbpA5 PHE 15 H 0.33 -0.14 0.01 -0.55 8.34 7.99 2hbpA5 PHE 15 HA 0.03 0.18 0.58 -0.75 4.62 4.66 2hbpA5 PHE 15 HB2 0.05 -0.17 0.15 -0.04 3.15 3.14 2hbpA5 PHE 15 HB3 0.07 0.04 -0.15 -0.04 3.06 2.98 2hbpA5 PHE 15 HD2 0.03 -0.06 -0.10 -0.04 7.28 7.11 2hbpA5 PHE 15 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 2hbpA5 PHE 15 HZ 0.00 0.04 -0.01 -0.04 7.32 7.32 2hbpA5 LYS 16 H -0.01 0.29 0.18 -0.55 8.42 8.32 2hbpA5 LYS 16 HA 0.16 0.53 0.54 -0.75 4.32 4.79 2hbpA5 LYS 16 HB2 0.06 -0.03 0.02 -0.04 1.87 1.87 2hbpA5 LYS 16 HB3 0.07 0.07 0.11 -0.04 1.79 2.00 2hbpA5 LYS 16 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 2hbpA5 LYS 16 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 2hbpA5 LYS 16 HD2 0.03 0.11 -0.17 -0.04 1.69 1.62 2hbpA5 LYS 16 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2hbpA5 LYS 16 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2hbpA5 LYS 16 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2hbpA5 VAL 17 H 0.18 0.54 0.30 -0.55 8.24 8.70 2hbpA5 VAL 17 HA 0.06 0.13 0.73 -0.75 4.13 4.30 2hbpA5 VAL 17 HB 0.08 0.04 -0.18 -0.04 2.12 2.01 2hbpA5 VAL 17 HG13 -0.01 0.06 0.01 -0.04 0.97 0.99 2hbpA5 VAL 17 HG23 0.16 -0.04 -0.28 -0.04 0.95 0.75 2hbpA5 ASP 18 H 0.07 0.15 0.14 -0.55 8.40 8.21 2hbpA5 ASP 18 HA 0.18 0.50 0.78 -0.75 4.63 5.33 2hbpA5 ASP 18 HB2 0.06 0.00 -0.08 -0.04 2.71 2.65 2hbpA5 ASP 18 HB3 0.06 0.06 -0.06 -0.04 2.70 2.72 2hbpA5 ALA 19 H 0.37 0.94 0.39 -0.55 8.40 9.55 2hbpA5 ALA 19 HA 0.09 0.22 0.41 -0.75 4.34 4.32 2hbpA5 ALA 19 HB3 -0.06 -0.02 -0.39 -0.04 1.41 0.90 2hbpA5 GLU 20 H 0.16 0.53 0.20 -0.55 8.60 8.94 2hbpA5 GLU 20 HA 0.52 0.16 0.91 -0.75 4.29 5.13 2hbpA5 GLU 20 HB2 0.23 0.11 0.00 -0.04 2.09 2.39 2hbpA5 GLU 20 HB3 0.19 -0.01 -0.10 -0.04 1.99 2.04 2hbpA5 GLU 20 HG2 0.24 0.23 -0.33 -0.04 2.34 2.45 2hbpA5 GLU 20 HG3 0.18 0.05 -0.05 -0.04 2.34 2.48 2hbpA5 PHE 21 H 0.69 0.19 0.07 -0.55 8.34 8.74 2hbpA5 PHE 21 HA -0.11 0.14 0.68 -0.75 4.62 4.57 2hbpA5 PHE 21 HB2 -0.05 -0.05 -0.01 -0.04 3.15 3.00 2hbpA5 PHE 21 HB3 0.45 0.03 0.11 -0.04 3.06 3.62 2hbpA5 PHE 21 HD2 -0.01 0.00 -0.13 -0.04 7.28 7.10 2hbpA5 PHE 21 HE2 -0.01 0.03 -0.21 -0.04 7.38 7.16 2hbpA5 PHE 21 HZ 0.04 -0.05 -0.05 -0.04 7.32 7.21 2hbpA5 ILE 22 H -0.36 0.64 0.39 -0.55 8.25 8.37 2hbpA5 ILE 22 HA -0.20 0.18 0.72 -0.75 4.18 4.12 2hbpA5 ILE 22 HB -0.18 -0.02 -0.03 -0.04 1.89 1.61 2hbpA5 ILE 22 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.38 2hbpA5 ILE 22 HG13 -0.11 0.27 -0.12 -0.04 1.21 1.21 2hbpA5 ILE 22 HG23 -0.11 0.00 -0.02 -0.04 0.93 0.76 2hbpA5 ILE 22 HD13 0.01 -0.01 -0.27 -0.04 0.88 0.57 2hbpA5 GLY 23 H -0.72 0.22 0.22 -0.55 8.43 7.61 2hbpA5 GLY 23 HA2 -0.60 0.11 0.48 -0.51 4.01 3.49 2hbpA5 GLY 23 HA3 -0.39 0.09 0.28 -0.51 4.01 3.48 2hbpA5 CYS 24 H 0.07 0.22 0.15 -0.55 8.50 8.39 2hbpA5 CYS 24 HA 0.04 0.15 1.08 -0.75 4.58 5.09 2hbpA5 CYS 24 HB2 0.03 0.07 0.06 -0.04 2.97 3.09 2hbpA5 CYS 24 HB3 0.51 -0.04 0.05 -0.04 2.97 3.45 2hbpA5 ALA 25 H -0.01 0.55 0.15 -0.55 8.40 8.54 2hbpA5 ALA 25 HA -0.06 0.12 0.84 -0.75 4.34 4.48 2hbpA5 ALA 25 HB3 -0.11 0.04 -0.15 -0.04 1.41 1.14 2hbpA5 LYS 26 H -0.01 0.23 0.14 -0.55 8.42 8.22 2hbpA5 LYS 26 HA 0.03 0.08 0.33 -0.75 4.32 4.00 2hbpA5 LYS 26 HB2 0.05 0.16 -0.19 -0.04 1.87 1.85 2hbpA5 LYS 26 HB3 0.03 0.03 0.21 -0.04 1.79 2.02 2hbpA5 LYS 26 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 2hbpA5 LYS 26 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 2hbpA5 LYS 26 HD2 0.00 -0.12 -0.02 -0.04 1.69 1.51 2hbpA5 LYS 26 HD3 0.03 0.04 -0.22 -0.04 1.68 1.48 2hbpA5 LYS 26 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2hbpA5 LYS 26 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 2hbpA5 GLY 27 H 0.04 0.07 -0.23 -0.55 8.43 7.77 2hbpA5 GLY 27 HA2 0.22 0.02 0.24 -0.51 4.01 3.98 2hbpA5 GLY 27 HA3 0.21 0.15 0.51 -0.51 4.01 4.38 2hbpA5 LYS 28 H 0.05 0.31 -0.60 -0.55 8.42 7.62 2hbpA5 LYS 28 HA 0.03 0.01 1.06 -0.75 4.32 4.66 2hbpA5 LYS 28 HB2 0.12 0.23 0.08 -0.04 1.87 2.27 2hbpA5 LYS 28 HB3 0.06 -0.01 0.01 -0.04 1.79 1.82 2hbpA5 LYS 28 HG2 0.04 0.06 -0.20 -0.04 1.46 1.33 2hbpA5 LYS 28 HG3 0.03 0.00 -0.07 -0.04 1.46 1.38 2hbpA5 LYS 28 HD2 -0.01 0.03 -0.39 -0.04 1.69 1.27 2hbpA5 LYS 28 HD3 0.01 -0.11 -0.13 -0.04 1.68 1.40 2hbpA5 LYS 28 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 2hbpA5 LYS 28 HE3 -0.01 -0.06 -0.13 -0.04 2.99 2.75 2hbpA5 ILE 29 H 0.02 0.98 0.31 -0.55 8.25 9.01 2hbpA5 ILE 29 HA 0.13 0.15 0.95 -0.75 4.18 4.65 2hbpA5 ILE 29 HB -0.05 -0.07 -0.05 -0.04 1.89 1.68 2hbpA5 ILE 29 HG12 0.13 0.05 -0.10 -0.04 1.49 1.53 2hbpA5 ILE 29 HG13 -0.02 -0.09 -0.50 -0.04 1.21 0.56 2hbpA5 ILE 29 HG23 0.05 -0.00 -0.29 -0.04 0.93 0.65 2hbpA5 ILE 29 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 2hbpA5 HIS 30 H 0.05 0.70 0.31 -0.55 8.41 8.93 2hbpA5 HIS 30 HA -0.10 0.20 0.98 -0.75 4.63 4.96 2hbpA5 HIS 30 HB2 -0.20 -0.08 0.27 -0.04 3.26 3.21 2hbpA5 HIS 30 HB3 -0.11 0.05 0.07 -0.04 3.20 3.17 2hbpA5 HIS 30 HD2 -0.06 -0.20 -0.24 -0.04 6.97 6.42 2hbpA5 HIS 30 HE1 -0.04 0.01 -0.08 -0.04 7.75 7.60 2hbpA5 LEU 31 H -0.07 0.81 0.37 -0.55 8.37 8.93 2hbpA5 LEU 31 HA -0.12 0.34 1.02 -0.75 4.35 4.84 2hbpA5 LEU 31 HB2 -0.17 -0.06 -0.10 -0.04 1.64 1.27 2hbpA5 LEU 31 HB3 -0.25 -0.04 -0.24 -0.04 1.64 1.06 2hbpA5 LEU 31 HG -0.35 0.03 -0.55 -0.04 1.64 0.74 2hbpA5 LEU 31 HD13 -0.68 -0.01 -0.25 -0.04 0.93 -0.06 2hbpA5 LEU 31 HD23 -0.93 0.02 -0.39 -0.04 0.89 -0.44 2hbpA5 HIS 32 H 0.08 0.79 0.32 -0.55 8.41 9.06 2hbpA5 HIS 32 HA -0.02 0.24 1.04 -0.75 4.63 5.14 2hbpA5 HIS 32 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.22 2hbpA5 HIS 32 HB3 0.02 -0.01 0.21 -0.04 3.20 3.38 2hbpA5 HIS 32 HD2 -0.01 -0.02 -0.21 -0.04 6.97 6.68 2hbpA5 HIS 32 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 2hbpA5 LYS 33 H -0.15 0.86 0.31 -0.55 8.42 8.88 2hbpA5 LYS 33 HA -0.03 0.29 0.58 -0.75 4.32 4.41 2hbpA5 LYS 33 HB2 -0.12 -0.26 0.16 -0.04 1.87 1.62 2hbpA5 LYS 33 HB3 -0.05 -0.02 0.21 -0.04 1.79 1.89 2hbpA5 LYS 33 HG2 -0.06 0.20 -0.01 -0.04 1.46 1.54 2hbpA5 LYS 33 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2hbpA5 LYS 33 HD2 -0.02 0.00 -0.14 -0.04 1.69 1.49 2hbpA5 LYS 33 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.48 2hbpA5 LYS 33 HE2 -0.00 0.09 0.12 -0.04 2.99 3.16 2hbpA5 LYS 33 HE3 0.01 -0.08 -0.07 -0.04 2.99 2.82 2hbpA5 ALA 34 H -0.01 0.47 0.18 -0.55 8.40 8.49 2hbpA5 ALA 34 HA -0.02 0.10 0.36 -0.75 4.34 4.04 2hbpA5 ALA 34 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 2hbpA5 ASN 35 H -0.07 -0.02 -0.38 -0.55 8.53 7.51 2hbpA5 ASN 35 HA -0.03 0.23 0.74 -0.75 4.76 4.94 2hbpA5 ASN 35 HB2 -0.05 -0.10 0.02 -0.04 2.88 2.71 2hbpA5 ASN 35 HB3 -0.03 0.07 0.08 -0.04 2.79 2.87 2hbpA5 ASN 35 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.97 2hbpA5 ASN 35 HD22 -0.02 0.03 0.00 -0.04 7.74 7.71 2hbpA5 GLY 36 H -0.23 0.35 -0.40 -0.55 8.43 7.60 2hbpA5 GLY 36 HA2 -0.51 0.08 0.23 -0.51 4.01 3.30 2hbpA5 GLY 36 HA3 -0.05 0.20 0.77 -0.51 4.01 4.41 2hbpA5 VAL 37 H -0.15 -0.11 -0.13 -0.55 8.24 7.30 2hbpA5 VAL 37 HA -0.02 0.17 0.59 -0.75 4.13 4.12 2hbpA5 VAL 37 HB -0.06 -0.10 0.02 -0.04 2.12 1.94 2hbpA5 VAL 37 HG13 -0.02 0.05 -0.04 -0.04 0.97 0.91 2hbpA5 VAL 37 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 2hbpA5 LYS 38 H 0.01 0.17 0.20 -0.55 8.42 8.24 2hbpA5 LYS 38 HA 0.04 0.24 1.08 -0.75 4.32 4.92 2hbpA5 LYS 38 HB2 0.08 0.04 0.05 -0.04 1.87 2.00 2hbpA5 LYS 38 HB3 0.02 -0.03 0.18 -0.04 1.79 1.92 2hbpA5 LYS 38 HG2 -0.05 -0.04 -0.29 -0.04 1.46 1.03 2hbpA5 LYS 38 HG3 -0.02 0.05 -0.03 -0.04 1.46 1.43 2hbpA5 LYS 38 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2hbpA5 LYS 38 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2hbpA5 LYS 38 HE2 -0.12 -0.01 -0.09 -0.04 2.99 2.73 2hbpA5 LYS 38 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2hbpA5 ILE 39 H -0.03 0.83 0.44 -0.55 8.25 8.94 2hbpA5 ILE 39 HA -0.05 0.21 0.89 -0.75 4.18 4.47 2hbpA5 ILE 39 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 2hbpA5 ILE 39 HG12 -0.06 0.08 -0.06 -0.04 1.49 1.41 2hbpA5 ILE 39 HG13 -0.08 -0.05 -0.33 -0.04 1.21 0.71 2hbpA5 ILE 39 HG23 -0.02 0.00 -0.23 -0.04 0.93 0.64 2hbpA5 ILE 39 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.64 2hbpA5 ALA 40 H -0.06 0.24 0.14 -0.55 8.40 8.18 2hbpA5 ALA 40 HA -0.12 0.27 0.89 -0.75 4.34 4.63 2hbpA5 ALA 40 HB3 -0.23 0.01 -0.03 -0.04 1.41 1.13 2hbpA5 VAL 41 H -0.07 0.67 0.27 -0.55 8.24 8.56 2hbpA5 VAL 41 HA -0.08 0.22 0.92 -0.75 4.13 4.44 2hbpA5 VAL 41 HB -0.19 -0.03 0.05 -0.04 2.12 1.90 2hbpA5 VAL 41 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 2hbpA5 VAL 41 HG23 -0.10 0.03 -0.23 -0.04 0.95 0.61 2hbpA5 ALA 42 H -0.12 0.16 0.15 -0.55 8.40 8.04 2hbpA5 ALA 42 HA 0.00 0.22 0.96 -0.75 4.34 4.77 2hbpA5 ALA 42 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 2hbpA5 ALA 43 H 0.02 0.73 0.35 -0.55 8.40 8.96 2hbpA5 ALA 43 HA -0.01 0.01 0.18 -0.75 4.34 3.76 2hbpA5 ALA 43 HB3 -0.26 0.02 -0.13 -0.04 1.41 1.00 2hbpA5 ASP 44 H 0.10 -0.06 -0.77 -0.55 8.40 7.13 2hbpA5 ASP 44 HA 0.20 0.49 0.93 -0.75 4.63 5.50 2hbpA5 ASP 44 HB2 0.07 0.09 0.11 -0.04 2.71 2.94 2hbpA5 ASP 44 HB3 0.25 -0.01 0.01 -0.04 2.70 2.92 2hbpA5 LYS 45 H 0.01 0.19 -0.02 -0.55 8.42 8.05 2hbpA5 LYS 45 HA -0.00 0.25 0.88 -0.75 4.32 4.69 2hbpA5 LYS 45 HB2 -0.08 -0.06 0.21 -0.04 1.87 1.90 2hbpA5 LYS 45 HB3 -0.04 0.05 0.10 -0.04 1.79 1.85 2hbpA5 LYS 45 HG2 -0.16 0.00 0.11 -0.04 1.46 1.37 2hbpA5 LYS 45 HG3 -0.10 0.18 0.20 -0.04 1.46 1.71 2hbpA5 LYS 45 HD2 -0.39 -0.05 -0.03 -0.04 1.69 1.17 2hbpA5 LYS 45 HD3 -0.21 -0.04 -0.52 -0.04 1.68 0.87 2hbpA5 LYS 45 HE2 -0.54 0.07 0.04 -0.04 2.99 2.52 2hbpA5 LYS 45 HE3 -1.26 -0.04 0.00 -0.04 2.99 1.65 2hbpA5 LEU 46 H 0.03 0.13 -0.44 -0.55 8.37 7.55 2hbpA5 LEU 46 HA 0.03 -0.04 0.59 -0.75 4.35 4.18 2hbpA5 LEU 46 HB2 0.04 0.10 -0.03 -0.04 1.64 1.71 2hbpA5 LEU 46 HB3 0.10 0.10 -0.17 -0.04 1.64 1.63 2hbpA5 LEU 46 HG 0.23 0.05 0.10 -0.04 1.64 1.98 2hbpA5 LEU 46 HD13 0.07 -0.04 -0.18 -0.04 0.93 0.74 2hbpA5 LEU 46 HD23 0.21 -0.00 -0.17 -0.04 0.89 0.88 2hbpA5 SER 47 H 0.11 0.53 0.31 -0.55 8.46 8.87 2hbpA5 SER 47 HA 0.05 0.15 0.54 -0.75 4.49 4.48 2hbpA5 SER 47 HB2 0.06 0.21 -0.34 -0.04 3.95 3.85 2hbpA5 SER 47 HB3 0.06 -0.06 0.09 -0.04 3.93 3.98 2hbpA5 ASN 48 H 0.04 0.26 0.19 -0.55 8.53 8.48 2hbpA5 ASN 48 HA 0.06 0.12 0.31 -0.75 4.76 4.50 2hbpA5 ASN 48 HB2 0.03 0.00 0.08 -0.04 2.88 2.95 2hbpA5 ASN 48 HB3 0.04 0.06 0.08 -0.04 2.79 2.93 2hbpA5 ASN 48 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 2hbpA5 ASN 48 HD22 0.03 0.70 0.18 -0.04 7.74 8.61 2hbpA5 GLU 49 H 0.02 0.08 -0.32 -0.55 8.60 7.84 2hbpA5 GLU 49 HA 0.01 0.13 0.45 -0.75 4.29 4.12 2hbpA5 GLU 49 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.02 2hbpA5 GLU 49 HB3 -0.04 0.08 -0.03 -0.04 1.99 1.96 2hbpA5 GLU 49 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 2hbpA5 GLU 49 HG3 -0.01 0.07 0.01 -0.04 2.34 2.36 2hbpA5 ASP 50 H 0.03 0.13 -0.17 -0.55 8.40 7.84 2hbpA5 ASP 50 HA -0.13 0.08 0.41 -0.75 4.63 4.24 2hbpA5 ASP 50 HB2 0.18 0.22 0.19 -0.04 2.71 3.26 2hbpA5 ASP 50 HB3 0.41 -0.03 0.06 -0.04 2.70 3.11 2hbpA5 LEU 51 H 0.09 0.41 -0.31 -0.55 8.37 8.01 2hbpA5 LEU 51 HA 0.08 0.02 0.41 -0.75 4.35 4.12 2hbpA5 LEU 51 HB2 0.07 0.08 0.04 -0.04 1.64 1.80 2hbpA5 LEU 51 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.54 2hbpA5 LEU 51 HG 0.09 0.14 -0.05 -0.04 1.64 1.77 2hbpA5 LEU 51 HD13 0.06 -0.06 -0.11 -0.04 0.93 0.78 2hbpA5 LEU 51 HD23 0.09 0.05 -0.39 -0.04 0.89 0.61 2hbpA5 ALA 52 H 0.05 0.56 -0.17 -0.55 8.40 8.29 2hbpA5 ALA 52 HA 0.02 -0.04 0.39 -0.75 4.34 3.96 2hbpA5 ALA 52 HB3 0.02 0.04 0.12 -0.04 1.41 1.56 2hbpA5 TYR 53 H 0.09 0.35 -0.48 -0.55 8.29 7.71 2hbpA5 TYR 53 HA -0.08 0.09 0.59 -0.75 4.56 4.40 2hbpA5 TYR 53 HB2 -0.17 0.01 0.08 -0.04 3.06 2.95 2hbpA5 TYR 53 HB3 -0.22 0.17 0.21 -0.04 2.98 3.10 2hbpA5 TYR 53 HD2 -0.28 0.01 -0.02 -0.04 7.15 6.82 2hbpA5 TYR 53 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.73 2hbpA5 VAL 54 H 0.05 0.54 0.05 -0.55 8.24 8.33 2hbpA5 VAL 54 HA -0.42 0.05 0.48 -0.75 4.13 3.49 2hbpA5 VAL 54 HB -0.25 -0.02 0.07 -0.04 2.12 1.88 2hbpA5 VAL 54 HG13 0.05 0.17 0.13 -0.04 0.97 1.28 2hbpA5 VAL 54 HG23 -0.74 -0.01 -0.10 -0.04 0.95 0.05 2hbpA5 GLU 55 H -0.08 0.66 -0.22 -0.55 8.60 8.41 2hbpA5 GLU 55 HA -0.06 0.24 0.59 -0.75 4.29 4.31 2hbpA5 GLU 55 HB2 -0.04 0.34 0.10 -0.04 2.09 2.45 2hbpA5 GLU 55 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 2hbpA5 GLU 55 HG2 0.02 -0.18 0.25 -0.04 2.34 2.39 2hbpA5 GLU 55 HG3 -0.00 0.48 0.05 -0.04 2.34 2.82 2hbpA5 LYS 56 H -0.17 0.34 -0.39 -0.55 8.42 7.64 2hbpA5 LYS 56 HA -0.11 0.05 0.36 -0.75 4.32 3.87 2hbpA5 LYS 56 HB2 -0.10 -0.05 0.09 -0.04 1.87 1.76 2hbpA5 LYS 56 HB3 -0.12 0.04 0.18 -0.04 1.79 1.85 2hbpA5 LYS 56 HG2 -0.31 -0.09 0.10 -0.04 1.46 1.11 2hbpA5 LYS 56 HG3 -0.44 0.08 -0.10 -0.04 1.46 0.96 2hbpA5 LYS 56 HD2 -0.08 -0.04 -0.03 -0.04 1.69 1.51 2hbpA5 LYS 56 HD3 -0.10 -0.05 -0.04 -0.04 1.68 1.44 2hbpA5 LYS 56 HE2 -0.17 -0.02 -0.19 -0.04 2.99 2.57 2hbpA5 LYS 56 HE3 -0.13 0.06 -0.48 -0.04 2.99 2.40 2hbpA5 ILE 57 H -0.32 0.26 -0.18 -0.55 8.25 7.45 2hbpA5 ILE 57 HA -0.13 0.05 0.46 -0.75 4.18 3.80 2hbpA5 ILE 57 HB -0.32 0.04 0.14 -0.04 1.89 1.72 2hbpA5 ILE 57 HG12 -0.40 -0.00 0.00 -0.04 1.49 1.06 2hbpA5 ILE 57 HG13 -0.66 0.23 0.05 -0.04 1.21 0.80 2hbpA5 ILE 57 HG23 0.27 -0.00 -0.04 -0.04 0.93 1.12 2hbpA5 ILE 57 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.75 2hbpA5 THR 58 H -0.16 0.41 -0.17 -0.55 8.28 7.81 2hbpA5 THR 58 HA -0.08 0.18 0.69 -0.75 4.39 4.43 2hbpA5 THR 58 HB -0.28 -0.06 0.02 -0.04 4.32 3.96 2hbpA5 THR 58 HG23 0.27 -0.01 -0.05 -0.04 1.22 1.39 2hbpA5 GLY 59 H -0.16 0.47 0.16 -0.55 8.43 8.35 2hbpA5 GLY 59 HA2 -0.14 0.06 0.36 -0.51 4.01 3.79 2hbpA5 GLY 59 HA3 -0.27 0.18 0.88 -0.51 4.01 4.29 2hbpA5 PHE 60 H -0.27 0.03 -0.05 -0.55 8.34 7.50 2hbpA5 PHE 60 HA 0.00 0.11 0.63 -0.75 4.62 4.60 2hbpA5 PHE 60 HB2 -0.04 -0.04 0.00 -0.04 3.15 3.03 2hbpA5 PHE 60 HB3 0.01 0.01 -0.06 -0.04 3.06 2.98 2hbpA5 PHE 60 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.21 2hbpA5 PHE 60 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 2hbpA5 PHE 60 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 2hbpA5 SER 61 H 0.17 0.18 0.16 -0.55 8.46 8.43 2hbpA5 SER 61 HA 0.06 0.16 0.72 -0.75 4.49 4.68 2hbpA5 SER 61 HB2 0.06 0.14 0.10 -0.04 3.95 4.21 2hbpA5 SER 61 HB3 0.09 -0.00 0.22 -0.04 3.93 4.19 2hbpA5 LEU 62 H 0.06 0.32 0.10 -0.55 8.37 8.30 2hbpA5 LEU 62 HA 0.30 0.17 0.58 -0.75 4.35 4.65 2hbpA5 LEU 62 HB2 0.03 0.02 -0.00 -0.04 1.64 1.65 2hbpA5 LEU 62 HB3 0.01 0.03 0.10 -0.04 1.64 1.74 2hbpA5 LEU 62 HG -0.04 0.14 -0.11 -0.04 1.64 1.59 2hbpA5 LEU 62 HD13 -0.18 0.00 -0.04 -0.04 0.93 0.67 2hbpA5 LEU 62 HD23 -0.30 -0.00 -0.30 -0.04 0.89 0.25 2hbpA5 GLU 63 H 0.11 0.11 -0.71 -0.55 8.60 7.56 2hbpA5 GLU 63 HA 0.07 0.09 0.41 -0.75 4.29 4.11 2hbpA5 GLU 63 HB2 0.06 0.00 0.05 -0.04 2.09 2.16 2hbpA5 GLU 63 HB3 0.04 0.09 -0.04 -0.04 1.99 2.04 2hbpA5 GLU 63 HG2 0.05 -0.06 0.00 -0.04 2.34 2.29 2hbpA5 GLU 63 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 2hbpA5 LYS 64 H 0.10 0.17 -0.18 -0.55 8.42 7.96 2hbpA5 LYS 64 HA -0.02 0.14 0.33 -0.75 4.32 4.02 2hbpA5 LYS 64 HB2 -0.11 0.04 0.10 -0.04 1.87 1.86 2hbpA5 LYS 64 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.78 2hbpA5 LYS 64 HG2 0.10 -0.04 -0.05 -0.04 1.46 1.42 2hbpA5 LYS 64 HG3 -0.43 0.03 -0.27 -0.04 1.46 0.75 2hbpA5 LYS 64 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.57 2hbpA5 LYS 64 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2hbpA5 LYS 64 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2hbpA5 LYS 64 HE3 0.12 -0.01 -0.06 -0.04 2.99 3.00 2hbpA5 PHE 65 H 0.25 0.14 -0.89 -0.55 8.34 7.28 2hbpA5 PHE 65 HA 0.01 0.12 0.77 -0.75 4.62 4.77 2hbpA5 PHE 65 HB2 0.02 0.07 0.07 -0.04 3.15 3.28 2hbpA5 PHE 65 HB3 0.02 0.19 -0.03 -0.04 3.06 3.19 2hbpA5 PHE 65 HD2 0.01 -0.07 -0.18 -0.04 7.28 6.99 2hbpA5 PHE 65 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 2hbpA5 PHE 65 HZ -0.03 -0.05 -0.07 -0.04 7.32 7.13 2hbpA5 LYS 66 H 0.12 0.25 -0.17 -0.55 8.42 8.07 2hbpA5 LYS 66 HA 0.09 -0.02 0.39 -0.75 4.32 4.03 2hbpA5 LYS 66 HB2 0.05 0.21 0.21 -0.04 1.87 2.30 2hbpA5 LYS 66 HB3 0.05 -0.08 0.12 -0.04 1.79 1.84 2hbpA5 LYS 66 HG2 0.07 -0.14 0.07 -0.04 1.46 1.42 2hbpA5 LYS 66 HG3 0.10 0.33 0.09 -0.04 1.46 1.95 2hbpA5 LYS 66 HD2 0.05 -0.00 0.06 -0.04 1.69 1.76 2hbpA5 LYS 66 HD3 0.04 -0.05 0.03 -0.04 1.68 1.67 2hbpA5 LYS 66 HE2 0.05 0.13 -0.01 -0.04 2.99 3.12 2hbpA5 LYS 66 HE3 0.06 -0.11 -0.40 -0.04 2.99 2.50 2hbpA5 ALA 67 H 0.05 -0.02 0.23 -0.55 8.40 8.11 2hbpA5 ALA 67 HA 0.02 0.23 0.70 -0.75 4.34 4.54 2hbpA5 ALA 67 HB3 0.03 0.03 0.09 -0.04 1.41 1.53 2hbpA5 ASN 68 H 0.01 0.21 0.08 -0.55 8.53 8.29 2hbpA5 ASN 68 HA 0.01 0.23 0.66 -0.75 4.76 4.91 2hbpA5 ASN 68 HB2 0.01 0.05 -0.01 -0.04 2.88 2.88 2hbpA5 ASN 68 HB3 0.01 0.01 0.10 -0.04 2.79 2.86 2hbpA5 ASN 68 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2hbpA5 ASN 68 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71