============================================================================= 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 -3.867 0.800 2.215 -99.200 -91.000 TRP6 6 1.020 -2.218 -0.773 1.615 -99.200 -91.000 PHE 13 1.000 -0.639 9.410 -1.273 -99.200 -91.000 PHE 19 1.000 -1.866 -6.208 -2.557 -99.200 -91.000 HIS 28 0.900 -3.510 -2.534 -10.117 -99.200 -91.000 HIS 30 0.900 -12.873 -2.823 -3.829 -99.200 -91.000 TYR 51 0.840 -1.375 -4.562 5.447 -99.200 -91.000 PHE 58 1.000 4.981 -11.107 -4.993 -99.200 -91.000 PHE 63 1.000 8.879 -2.096 -5.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hbpA8 LYS 3 H 0.02 0.17 0.11 -0.55 8.42 8.18 2hbpA8 LYS 3 HA 0.03 -0.16 0.23 -0.75 4.32 3.67 2hbpA8 LYS 3 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 2hbpA8 LYS 3 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.70 2hbpA8 LYS 3 HG2 0.02 -0.00 0.04 -0.04 1.46 1.48 2hbpA8 LYS 3 HG3 0.02 -0.01 0.01 -0.04 1.46 1.45 2hbpA8 LYS 3 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2hbpA8 LYS 3 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 2hbpA8 LYS 3 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2hbpA8 LYS 3 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2hbpA8 LYS 4 H 0.05 0.03 0.03 -0.55 8.42 7.98 2hbpA8 LYS 4 HA 0.09 -0.05 0.33 -0.75 4.32 3.93 2hbpA8 LYS 4 HB2 0.07 0.30 0.09 -0.04 1.87 2.30 2hbpA8 LYS 4 HB3 0.12 -0.07 0.09 -0.04 1.79 1.88 2hbpA8 LYS 4 HG2 0.06 -0.08 -0.23 -0.04 1.46 1.18 2hbpA8 LYS 4 HG3 0.08 0.04 -0.07 -0.04 1.46 1.47 2hbpA8 LYS 4 HD2 0.10 -0.05 0.07 -0.04 1.69 1.77 2hbpA8 LYS 4 HD3 0.08 0.02 -0.00 -0.04 1.68 1.74 2hbpA8 LYS 4 HE2 0.10 0.04 0.01 -0.04 2.99 3.09 2hbpA8 LYS 4 HE3 0.14 -0.06 0.05 -0.04 2.99 3.08 2hbpA8 SER 5 H 0.15 0.04 0.03 -0.55 8.46 8.13 2hbpA8 SER 5 HA 0.20 -0.05 -0.19 -0.75 4.49 3.69 2hbpA8 SER 5 HB2 0.05 0.10 -0.21 -0.04 3.95 3.84 2hbpA8 SER 5 HB3 0.05 0.32 0.06 -0.04 3.93 4.31 2hbpA8 ARG 6 H 0.31 0.71 0.20 -0.55 8.46 9.13 2hbpA8 ARG 6 HA 0.04 0.27 0.85 -0.75 4.34 4.75 2hbpA8 ARG 6 HB2 -0.14 -0.03 0.10 -0.04 1.90 1.80 2hbpA8 ARG 6 HB3 0.01 -0.02 -0.16 -0.04 1.80 1.59 2hbpA8 ARG 6 HG2 0.22 0.10 0.09 -0.04 1.67 2.04 2hbpA8 ARG 6 HG3 -0.53 0.07 -0.22 -0.04 1.67 0.95 2hbpA8 ARG 6 HD2 -0.55 -0.01 -0.02 -0.04 3.22 2.60 2hbpA8 ARG 6 HD3 -0.36 0.03 -0.02 -0.04 3.22 2.83 2hbpA8 LEU 7 H -0.09 0.14 0.14 -0.55 8.37 8.02 2hbpA8 LEU 7 HA 0.14 0.22 0.46 -0.75 4.35 4.42 2hbpA8 LEU 7 HB2 -0.01 -0.00 0.05 -0.04 1.64 1.64 2hbpA8 LEU 7 HB3 -0.07 -0.01 0.12 -0.04 1.64 1.63 2hbpA8 LEU 7 HG 0.01 0.01 -0.08 -0.04 1.64 1.54 2hbpA8 LEU 7 HD13 0.02 0.02 -0.29 -0.04 0.93 0.64 2hbpA8 LEU 7 HD23 0.08 0.02 -0.26 -0.04 0.89 0.68 2hbpA8 TRP 8 H 0.40 0.78 0.45 -0.55 7.97 9.06 2hbpA8 TRP 8 HA 0.01 0.13 0.93 -0.75 4.62 4.94 2hbpA8 TRP 8 HB2 0.10 -0.01 0.06 -0.04 3.23 3.34 2hbpA8 TRP 8 HB3 0.08 -0.03 0.02 -0.04 3.23 3.26 2hbpA8 TRP 8 HD1 0.06 0.34 0.05 -0.04 7.22 7.63 2hbpA8 TRP 8 HE1 0.13 0.37 -0.04 -0.04 10.20 10.61 2hbpA8 TRP 8 HE3 0.13 -0.03 -0.03 -0.04 7.59 7.61 2hbpA8 TRP 8 HZ2 0.37 -0.13 -0.03 -0.04 7.44 7.61 2hbpA8 TRP 8 HZ3 0.17 0.02 -0.08 -0.04 7.13 7.20 2hbpA8 TRP 8 HH2 0.20 -0.01 -0.03 -0.04 7.19 7.31 2hbpA8 VAL 9 H 0.15 0.15 0.23 -0.55 8.24 8.22 2hbpA8 VAL 9 HA -0.01 0.37 1.06 -0.75 4.13 4.79 2hbpA8 VAL 9 HB -0.02 -0.08 0.08 -0.04 2.12 2.05 2hbpA8 VAL 9 HG13 -0.07 0.09 -0.02 -0.04 0.97 0.92 2hbpA8 VAL 9 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 2hbpA8 ASP 10 H -0.42 0.30 0.20 -0.55 8.40 7.94 2hbpA8 ASP 10 HA -0.18 0.05 0.89 -0.75 4.63 4.63 2hbpA8 ASP 10 HB2 -0.46 0.31 0.31 -0.04 2.71 2.84 2hbpA8 ASP 10 HB3 -2.22 0.10 0.17 -0.04 2.70 0.70 2hbpA8 ARG 11 H -0.10 0.84 0.26 -0.55 8.46 8.91 2hbpA8 ARG 11 HA -0.02 0.01 0.11 -0.75 4.34 3.68 2hbpA8 ARG 11 HB2 0.01 0.08 -0.21 -0.04 1.90 1.74 2hbpA8 ARG 11 HB3 -0.01 -0.05 0.12 -0.04 1.80 1.82 2hbpA8 ARG 11 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 2hbpA8 ARG 11 HG3 0.02 0.06 0.03 -0.04 1.67 1.74 2hbpA8 ARG 11 HD2 -0.01 -0.01 -0.41 -0.04 3.22 2.76 2hbpA8 ARG 11 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 2hbpA8 SER 12 H -0.10 0.01 -0.14 -0.55 8.46 7.69 2hbpA8 SER 12 HA -0.03 0.22 0.49 -0.75 4.49 4.42 2hbpA8 SER 12 HB2 -0.03 -0.15 0.03 -0.04 3.95 3.75 2hbpA8 SER 12 HB3 -0.01 0.09 0.07 -0.04 3.93 4.04 2hbpA8 GLY 13 H -0.15 -0.03 -0.40 -0.55 8.43 7.30 2hbpA8 GLY 13 HA2 -0.10 -0.00 0.22 -0.51 4.01 3.61 2hbpA8 GLY 13 HA3 -0.05 0.23 0.62 -0.51 4.01 4.30 2hbpA8 THR 14 H -0.13 -0.11 -0.13 -0.55 8.28 7.37 2hbpA8 THR 14 HA 0.01 0.19 0.32 -0.75 4.39 4.15 2hbpA8 THR 14 HB 0.09 -0.07 0.05 -0.04 4.32 4.35 2hbpA8 THR 14 HG23 0.08 0.02 -0.03 -0.04 1.22 1.26 2hbpA8 PHE 15 H -0.31 -0.09 -0.04 -0.55 8.34 7.35 2hbpA8 PHE 15 HA 0.02 0.29 1.07 -0.75 4.62 5.25 2hbpA8 PHE 15 HB2 0.02 0.07 -0.05 -0.04 3.15 3.15 2hbpA8 PHE 15 HB3 0.01 0.06 -0.07 -0.04 3.06 3.02 2hbpA8 PHE 15 HD2 0.03 0.04 -0.13 -0.04 7.28 7.17 2hbpA8 PHE 15 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 2hbpA8 PHE 15 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2hbpA8 LYS 16 H 0.13 0.28 0.11 -0.55 8.42 8.39 2hbpA8 LYS 16 HA 0.13 0.48 1.08 -0.75 4.32 5.25 2hbpA8 LYS 16 HB2 0.06 -0.01 0.09 -0.04 1.87 1.97 2hbpA8 LYS 16 HB3 0.06 0.00 0.00 -0.04 1.79 1.82 2hbpA8 LYS 16 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.29 2hbpA8 LYS 16 HG3 0.03 0.02 -0.25 -0.04 1.46 1.21 2hbpA8 LYS 16 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 2hbpA8 LYS 16 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 2hbpA8 LYS 16 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2hbpA8 LYS 16 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.86 2hbpA8 VAL 17 H 0.23 0.54 0.28 -0.55 8.24 8.74 2hbpA8 VAL 17 HA 0.11 0.17 0.93 -0.75 4.13 4.59 2hbpA8 VAL 17 HB 0.08 0.07 -0.18 -0.04 2.12 2.05 2hbpA8 VAL 17 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 2hbpA8 VAL 17 HG23 0.22 -0.02 -0.19 -0.04 0.95 0.92 2hbpA8 ASP 18 H 0.09 0.15 0.13 -0.55 8.40 8.22 2hbpA8 ASP 18 HA 0.19 0.41 0.68 -0.75 4.63 5.16 2hbpA8 ASP 18 HB2 0.07 0.11 -0.12 -0.04 2.71 2.73 2hbpA8 ASP 18 HB3 0.07 0.03 -0.03 -0.04 2.70 2.73 2hbpA8 ALA 19 H 0.33 0.76 0.31 -0.55 8.40 9.25 2hbpA8 ALA 19 HA 0.06 0.16 0.39 -0.75 4.34 4.20 2hbpA8 ALA 19 HB3 -0.12 0.01 -0.33 -0.04 1.41 0.92 2hbpA8 GLU 20 H 0.13 0.65 0.21 -0.55 8.60 9.04 2hbpA8 GLU 20 HA 0.48 0.13 1.06 -0.75 4.29 5.20 2hbpA8 GLU 20 HB2 0.22 0.15 0.19 -0.04 2.09 2.61 2hbpA8 GLU 20 HB3 0.23 0.19 -0.01 -0.04 1.99 2.35 2hbpA8 GLU 20 HG2 0.22 -0.26 0.15 -0.04 2.34 2.42 2hbpA8 GLU 20 HG3 0.19 0.10 0.11 -0.04 2.34 2.70 2hbpA8 PHE 21 H 0.65 0.12 0.13 -0.55 8.34 8.70 2hbpA8 PHE 21 HA -0.03 0.14 0.61 -0.75 4.62 4.58 2hbpA8 PHE 21 HB2 0.43 -0.02 0.05 -0.04 3.15 3.57 2hbpA8 PHE 21 HB3 0.33 0.01 0.11 -0.04 3.06 3.47 2hbpA8 PHE 21 HD2 0.06 0.00 -0.19 -0.04 7.28 7.10 2hbpA8 PHE 21 HE2 0.04 0.04 -0.25 -0.04 7.38 7.17 2hbpA8 PHE 21 HZ 0.06 -0.05 -0.16 -0.04 7.32 7.13 2hbpA8 ILE 22 H -0.63 0.55 0.38 -0.55 8.25 7.99 2hbpA8 ILE 22 HA -0.20 0.21 0.93 -0.75 4.18 4.37 2hbpA8 ILE 22 HB -0.22 -0.03 -0.06 -0.04 1.89 1.54 2hbpA8 ILE 22 HG12 -0.04 0.05 -0.25 -0.04 1.49 1.21 2hbpA8 ILE 22 HG13 -0.16 0.30 -0.13 -0.04 1.21 1.18 2hbpA8 ILE 22 HG23 -0.13 0.00 -0.03 -0.04 0.93 0.74 2hbpA8 ILE 22 HD13 -0.03 -0.02 -0.36 -0.04 0.88 0.43 2hbpA8 GLY 23 H -0.69 0.27 0.32 -0.55 8.43 7.78 2hbpA8 GLY 23 HA2 -0.34 0.21 0.83 -0.51 4.01 4.19 2hbpA8 GLY 23 HA3 -0.36 0.04 0.24 -0.51 4.01 3.42 2hbpA8 CYS 24 H 0.04 0.26 0.13 -0.55 8.50 8.38 2hbpA8 CYS 24 HA 0.09 0.29 1.18 -0.75 4.58 5.38 2hbpA8 CYS 24 HB2 0.08 -0.00 -0.00 -0.04 2.97 3.00 2hbpA8 CYS 24 HB3 0.69 -0.01 -0.07 -0.04 2.97 3.54 2hbpA8 ALA 25 H -0.00 0.63 0.22 -0.55 8.40 8.70 2hbpA8 ALA 25 HA -0.10 0.10 0.71 -0.75 4.34 4.30 2hbpA8 ALA 25 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.24 2hbpA8 LYS 26 H -0.04 0.22 0.14 -0.55 8.42 8.18 2hbpA8 LYS 26 HA -0.00 0.09 0.32 -0.75 4.32 3.97 2hbpA8 LYS 26 HB2 -0.02 0.15 -0.06 -0.04 1.87 1.90 2hbpA8 LYS 26 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 2hbpA8 LYS 26 HG2 -0.01 -0.08 -0.20 -0.04 1.46 1.13 2hbpA8 LYS 26 HG3 0.00 0.05 -0.06 -0.04 1.46 1.41 2hbpA8 LYS 26 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 2hbpA8 LYS 26 HD3 0.00 -0.04 0.07 -0.04 1.68 1.68 2hbpA8 LYS 26 HE2 0.00 0.03 0.01 -0.04 2.99 2.98 2hbpA8 LYS 26 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2hbpA8 GLY 27 H -0.16 0.06 -0.27 -0.55 8.43 7.52 2hbpA8 GLY 27 HA2 -1.14 0.02 0.19 -0.51 4.01 2.58 2hbpA8 GLY 27 HA3 -0.31 0.12 0.39 -0.51 4.01 3.70 2hbpA8 LYS 28 H -0.15 0.39 -0.59 -0.55 8.42 7.52 2hbpA8 LYS 28 HA -0.12 -0.05 0.89 -0.75 4.32 4.29 2hbpA8 LYS 28 HB2 -0.05 0.11 -0.07 -0.04 1.87 1.82 2hbpA8 LYS 28 HB3 -0.12 -0.09 -0.22 -0.04 1.79 1.31 2hbpA8 LYS 28 HG2 -0.07 0.24 -0.26 -0.04 1.46 1.34 2hbpA8 LYS 28 HG3 -0.06 -0.01 -0.09 -0.04 1.46 1.26 2hbpA8 LYS 28 HD2 -0.08 -0.01 -0.13 -0.04 1.69 1.43 2hbpA8 LYS 28 HD3 -0.07 -0.11 -0.12 -0.04 1.68 1.34 2hbpA8 LYS 28 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.89 2hbpA8 LYS 28 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2hbpA8 ILE 29 H -0.09 0.53 -0.01 -0.55 8.25 8.12 2hbpA8 ILE 29 HA 0.05 0.20 1.11 -0.75 4.18 4.78 2hbpA8 ILE 29 HB -0.12 0.08 0.16 -0.04 1.89 1.97 2hbpA8 ILE 29 HG12 0.13 0.02 -0.14 -0.04 1.49 1.46 2hbpA8 ILE 29 HG13 -0.02 -0.12 -0.26 -0.04 1.21 0.77 2hbpA8 ILE 29 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 2hbpA8 ILE 29 HD13 0.15 0.00 -0.11 -0.04 0.88 0.88 2hbpA8 HIS 30 H 0.02 0.86 0.39 -0.55 8.41 9.13 2hbpA8 HIS 30 HA -0.16 0.16 0.74 -0.75 4.63 4.61 2hbpA8 HIS 30 HB2 -0.28 0.10 0.37 -0.04 3.26 3.41 2hbpA8 HIS 30 HB3 -0.20 0.01 0.03 -0.04 3.20 3.00 2hbpA8 HIS 30 HD2 -0.12 0.00 -0.19 -0.04 6.97 6.62 2hbpA8 HIS 30 HE1 -0.07 0.02 -0.09 -0.04 7.75 7.57 2hbpA8 LEU 31 H -0.16 0.58 0.43 -0.55 8.37 8.67 2hbpA8 LEU 31 HA -0.16 0.31 1.00 -0.75 4.35 4.75 2hbpA8 LEU 31 HB2 -0.23 0.01 0.07 -0.04 1.64 1.44 2hbpA8 LEU 31 HB3 -0.27 -0.07 -0.17 -0.04 1.64 1.09 2hbpA8 LEU 31 HG -0.41 0.09 -0.46 -0.04 1.64 0.83 2hbpA8 LEU 31 HD13 -0.69 -0.01 -0.17 -0.04 0.93 0.02 2hbpA8 LEU 31 HD23 -0.89 0.01 -0.37 -0.04 0.89 -0.41 2hbpA8 HIS 32 H 0.05 0.79 0.31 -0.55 8.41 9.01 2hbpA8 HIS 32 HA -0.04 0.29 0.90 -0.75 4.63 5.03 2hbpA8 HIS 32 HB2 -0.03 -0.00 -0.04 -0.04 3.26 3.15 2hbpA8 HIS 32 HB3 0.01 -0.06 0.21 -0.04 3.20 3.32 2hbpA8 HIS 32 HD2 -0.02 0.02 -0.31 -0.04 6.97 6.62 2hbpA8 HIS 32 HE1 0.01 0.01 -0.04 -0.04 7.75 7.70 2hbpA8 LYS 33 H -0.09 0.88 0.28 -0.55 8.42 8.93 2hbpA8 LYS 33 HA -0.05 0.27 0.60 -0.75 4.32 4.39 2hbpA8 LYS 33 HB2 -0.10 -0.27 0.09 -0.04 1.87 1.55 2hbpA8 LYS 33 HB3 -0.05 -0.02 0.20 -0.04 1.79 1.87 2hbpA8 LYS 33 HG2 -0.07 0.27 0.06 -0.04 1.46 1.68 2hbpA8 LYS 33 HG3 -0.06 -0.03 -0.01 -0.04 1.46 1.32 2hbpA8 LYS 33 HD2 -0.03 0.18 0.05 -0.04 1.69 1.85 2hbpA8 LYS 33 HD3 -0.07 -0.05 -0.10 -0.04 1.68 1.42 2hbpA8 LYS 33 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.82 2hbpA8 LYS 33 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2hbpA8 ALA 34 H -0.04 0.28 0.12 -0.55 8.40 8.22 2hbpA8 ALA 34 HA -0.07 0.18 0.37 -0.75 4.34 4.07 2hbpA8 ALA 34 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2hbpA8 ASN 35 H -0.08 0.00 -0.28 -0.55 8.53 7.62 2hbpA8 ASN 35 HA -0.04 0.21 0.51 -0.75 4.76 4.68 2hbpA8 ASN 35 HB2 -0.04 -0.08 0.01 -0.04 2.88 2.73 2hbpA8 ASN 35 HB3 -0.03 0.06 0.11 -0.04 2.79 2.89 2hbpA8 ASN 35 HD21 -0.03 -0.09 0.02 -0.04 7.03 6.90 2hbpA8 ASN 35 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 2hbpA8 GLY 36 H -0.26 0.41 -0.83 -0.55 8.43 7.20 2hbpA8 GLY 36 HA2 -0.55 0.08 0.18 -0.51 4.01 3.21 2hbpA8 GLY 36 HA3 -0.00 0.10 0.41 -0.51 4.01 4.00 2hbpA8 VAL 37 H -0.14 -0.06 -0.21 -0.55 8.24 7.28 2hbpA8 VAL 37 HA -0.00 0.21 0.75 -0.75 4.13 4.34 2hbpA8 VAL 37 HB -0.05 -0.12 0.01 -0.04 2.12 1.91 2hbpA8 VAL 37 HG13 -0.04 0.03 -0.12 -0.04 0.97 0.81 2hbpA8 VAL 37 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 2hbpA8 LYS 38 H 0.00 0.19 0.17 -0.55 8.42 8.23 2hbpA8 LYS 38 HA 0.00 0.49 1.12 -0.75 4.32 5.18 2hbpA8 LYS 38 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 2hbpA8 LYS 38 HB3 -0.02 -0.03 -0.05 -0.04 1.79 1.65 2hbpA8 LYS 38 HG2 0.03 0.03 -0.11 -0.04 1.46 1.37 2hbpA8 LYS 38 HG3 0.09 0.01 -0.15 -0.04 1.46 1.37 2hbpA8 LYS 38 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 2hbpA8 LYS 38 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.58 2hbpA8 LYS 38 HE2 -0.04 -0.02 -0.12 -0.04 2.99 2.76 2hbpA8 LYS 38 HE3 -0.05 0.03 -0.08 -0.04 2.99 2.85 2hbpA8 ILE 39 H -0.10 0.59 0.38 -0.55 8.25 8.57 2hbpA8 ILE 39 HA -0.13 0.19 0.88 -0.75 4.18 4.36 2hbpA8 ILE 39 HB -0.14 0.01 -0.04 -0.04 1.89 1.67 2hbpA8 ILE 39 HG12 -0.12 0.06 0.00 -0.04 1.49 1.39 2hbpA8 ILE 39 HG13 -0.17 -0.04 -0.12 -0.04 1.21 0.84 2hbpA8 ILE 39 HG23 -0.09 0.01 -0.23 -0.04 0.93 0.57 2hbpA8 ILE 39 HD13 -0.12 -0.00 -0.14 -0.04 0.88 0.57 2hbpA8 ALA 40 H -0.18 0.20 0.08 -0.55 8.40 7.96 2hbpA8 ALA 40 HA -0.32 0.25 0.87 -0.75 4.34 4.39 2hbpA8 ALA 40 HB3 -0.28 0.01 0.01 -0.04 1.41 1.11 2hbpA8 VAL 41 H -0.18 0.76 0.14 -0.55 8.24 8.41 2hbpA8 VAL 41 HA -0.08 0.15 0.94 -0.75 4.13 4.39 2hbpA8 VAL 41 HB -0.12 0.04 0.08 -0.04 2.12 2.08 2hbpA8 VAL 41 HG13 0.19 0.01 -0.20 -0.04 0.97 0.92 2hbpA8 VAL 41 HG23 -0.11 0.01 -0.18 -0.04 0.95 0.62 2hbpA8 ALA 42 H -0.02 0.23 0.11 -0.55 8.40 8.17 2hbpA8 ALA 42 HA -0.07 0.07 0.61 -0.75 4.34 4.20 2hbpA8 ALA 42 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 2hbpA8 ALA 43 H -0.14 0.62 0.37 -0.55 8.40 8.70 2hbpA8 ALA 43 HA 0.05 0.03 0.34 -0.75 4.34 4.01 2hbpA8 ALA 43 HB3 -0.20 -0.00 -0.04 -0.04 1.41 1.13 2hbpA8 ASP 44 H 0.02 -0.01 -0.68 -0.55 8.40 7.18 2hbpA8 ASP 44 HA 0.19 0.57 0.63 -0.75 4.63 5.26 2hbpA8 ASP 44 HB2 0.14 0.05 0.10 -0.04 2.71 2.96 2hbpA8 ASP 44 HB3 0.28 -0.01 0.06 -0.04 2.70 2.98 2hbpA8 LYS 45 H 0.08 0.25 -0.15 -0.55 8.42 8.05 2hbpA8 LYS 45 HA 0.06 0.29 0.84 -0.75 4.32 4.76 2hbpA8 LYS 45 HB2 0.08 -0.02 0.22 -0.04 1.87 2.11 2hbpA8 LYS 45 HB3 0.08 0.02 0.01 -0.04 1.79 1.86 2hbpA8 LYS 45 HG2 0.20 -0.12 -0.01 -0.04 1.46 1.49 2hbpA8 LYS 45 HG3 0.17 0.01 0.06 -0.04 1.46 1.66 2hbpA8 LYS 45 HD2 0.08 -0.03 0.05 -0.04 1.69 1.75 2hbpA8 LYS 45 HD3 0.12 0.35 0.02 -0.04 1.68 2.12 2hbpA8 LYS 45 HE2 0.09 -0.28 0.12 -0.04 2.99 2.88 2hbpA8 LYS 45 HE3 0.42 -0.03 -0.04 -0.04 2.99 3.31 2hbpA8 LEU 46 H 0.09 0.24 -0.33 -0.55 8.37 7.82 2hbpA8 LEU 46 HA 0.02 -0.05 0.80 -0.75 4.35 4.36 2hbpA8 LEU 46 HB2 0.12 0.17 -0.00 -0.04 1.64 1.89 2hbpA8 LEU 46 HB3 0.13 0.12 -0.06 -0.04 1.64 1.80 2hbpA8 LEU 46 HG 0.21 -0.00 0.13 -0.04 1.64 1.94 2hbpA8 LEU 46 HD13 0.18 -0.04 -0.15 -0.04 0.93 0.88 2hbpA8 LEU 46 HD23 0.32 0.00 -0.13 -0.04 0.89 1.05 2hbpA8 SER 47 H 0.05 0.51 0.28 -0.55 8.46 8.76 2hbpA8 SER 47 HA 0.02 0.13 0.40 -0.75 4.49 4.28 2hbpA8 SER 47 HB2 -0.02 0.30 -0.23 -0.04 3.95 3.97 2hbpA8 SER 47 HB3 0.03 -0.05 0.15 -0.04 3.93 4.01 2hbpA8 ASN 48 H 0.03 0.27 0.19 -0.55 8.53 8.47 2hbpA8 ASN 48 HA 0.07 0.12 0.32 -0.75 4.76 4.52 2hbpA8 ASN 48 HB2 0.02 0.03 0.02 -0.04 2.88 2.91 2hbpA8 ASN 48 HB3 0.04 0.05 0.06 -0.04 2.79 2.90 2hbpA8 ASN 48 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2hbpA8 ASN 48 HD22 0.02 0.09 -0.09 -0.04 7.74 7.72 2hbpA8 GLU 49 H 0.02 0.09 -0.32 -0.55 8.60 7.85 2hbpA8 GLU 49 HA 0.01 0.13 0.45 -0.75 4.29 4.12 2hbpA8 GLU 49 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 2hbpA8 GLU 49 HB3 -0.04 0.07 -0.05 -0.04 1.99 1.92 2hbpA8 GLU 49 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 2hbpA8 GLU 49 HG3 -0.03 0.06 0.00 -0.04 2.34 2.33 2hbpA8 ASP 50 H 0.04 0.14 -0.16 -0.55 8.40 7.87 2hbpA8 ASP 50 HA -0.06 0.08 0.41 -0.75 4.63 4.31 2hbpA8 ASP 50 HB2 0.21 0.22 0.17 -0.04 2.71 3.27 2hbpA8 ASP 50 HB3 0.40 -0.01 0.08 -0.04 2.70 3.12 2hbpA8 LEU 51 H 0.12 0.42 -0.29 -0.55 8.37 8.07 2hbpA8 LEU 51 HA 0.17 0.03 0.46 -0.75 4.35 4.25 2hbpA8 LEU 51 HB2 0.11 0.05 0.06 -0.04 1.64 1.82 2hbpA8 LEU 51 HB3 0.13 -0.09 -0.10 -0.04 1.64 1.54 2hbpA8 LEU 51 HG 0.19 0.08 -0.11 -0.04 1.64 1.75 2hbpA8 LEU 51 HD13 0.18 -0.06 -0.09 -0.04 0.93 0.92 2hbpA8 LEU 51 HD23 0.12 0.12 -0.34 -0.04 0.89 0.75 2hbpA8 ALA 52 H 0.07 0.63 -0.16 -0.55 8.40 8.39 2hbpA8 ALA 52 HA 0.04 -0.03 0.36 -0.75 4.34 3.95 2hbpA8 ALA 52 HB3 0.03 0.03 0.11 -0.04 1.41 1.55 2hbpA8 TYR 53 H 0.11 0.35 -0.45 -0.55 8.29 7.75 2hbpA8 TYR 53 HA -0.07 0.09 0.54 -0.75 4.56 4.37 2hbpA8 TYR 53 HB2 -0.15 0.01 0.08 -0.04 3.06 2.95 2hbpA8 TYR 53 HB3 -0.19 0.11 0.21 -0.04 2.98 3.07 2hbpA8 TYR 53 HD2 -0.39 0.04 0.03 -0.04 7.15 6.79 2hbpA8 TYR 53 HE2 -0.20 -0.01 -0.02 -0.04 6.85 6.57 2hbpA8 VAL 54 H -0.01 0.57 -0.00 -0.55 8.24 8.24 2hbpA8 VAL 54 HA -0.58 0.01 0.51 -0.75 4.13 3.32 2hbpA8 VAL 54 HB 0.14 0.00 0.10 -0.04 2.12 2.32 2hbpA8 VAL 54 HG13 0.12 0.08 0.11 -0.04 0.97 1.24 2hbpA8 VAL 54 HG23 -0.54 -0.01 -0.06 -0.04 0.95 0.30 2hbpA8 GLU 55 H -0.04 0.60 -0.21 -0.55 8.60 8.40 2hbpA8 GLU 55 HA 0.00 0.34 0.60 -0.75 4.29 4.48 2hbpA8 GLU 55 HB2 -0.01 0.28 0.06 -0.04 2.09 2.37 2hbpA8 GLU 55 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.91 2hbpA8 GLU 55 HG2 0.07 -0.34 0.26 -0.04 2.34 2.29 2hbpA8 GLU 55 HG3 0.04 0.54 0.07 -0.04 2.34 2.96 2hbpA8 LYS 56 H -0.15 0.29 -0.57 -0.55 8.42 7.43 2hbpA8 LYS 56 HA -0.08 0.07 0.51 -0.75 4.32 4.07 2hbpA8 LYS 56 HB2 -0.05 -0.05 0.10 -0.04 1.87 1.83 2hbpA8 LYS 56 HB3 -0.15 0.26 0.28 -0.04 1.79 2.15 2hbpA8 LYS 56 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.34 2hbpA8 LYS 56 HG3 -0.15 0.02 -0.28 -0.04 1.46 1.01 2hbpA8 LYS 56 HD2 -0.05 0.02 0.00 -0.04 1.69 1.62 2hbpA8 LYS 56 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2hbpA8 LYS 56 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.80 2hbpA8 LYS 56 HE3 -0.05 0.06 -0.34 -0.04 2.99 2.61 2hbpA8 ILE 57 H -0.39 0.32 0.06 -0.55 8.25 7.69 2hbpA8 ILE 57 HA -0.15 0.01 0.30 -0.75 4.18 3.59 2hbpA8 ILE 57 HB -0.56 0.04 0.14 -0.04 1.89 1.47 2hbpA8 ILE 57 HG12 -0.44 -0.00 0.04 -0.04 1.49 1.05 2hbpA8 ILE 57 HG13 -0.93 0.15 0.07 -0.04 1.21 0.46 2hbpA8 ILE 57 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2hbpA8 ILE 57 HD13 -0.25 -0.03 -0.00 -0.04 0.88 0.56 2hbpA8 THR 58 H -0.17 0.40 -0.31 -0.55 8.28 7.64 2hbpA8 THR 58 HA 0.01 0.18 0.66 -0.75 4.39 4.48 2hbpA8 THR 58 HB 0.35 -0.02 -0.01 -0.04 4.32 4.60 2hbpA8 THR 58 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2hbpA8 GLY 59 H -0.08 0.26 0.01 -0.55 8.43 8.07 2hbpA8 GLY 59 HA2 -0.11 0.11 0.39 -0.51 4.01 3.90 2hbpA8 GLY 59 HA3 -0.22 0.17 0.88 -0.51 4.01 4.33 2hbpA8 PHE 60 H 0.00 0.01 -0.00 -0.55 8.34 7.79 2hbpA8 PHE 60 HA 0.02 0.13 0.70 -0.75 4.62 4.72 2hbpA8 PHE 60 HB2 0.03 -0.03 -0.00 -0.04 3.15 3.10 2hbpA8 PHE 60 HB3 0.08 -0.01 -0.08 -0.04 3.06 3.01 2hbpA8 PHE 60 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.23 2hbpA8 PHE 60 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 2hbpA8 PHE 60 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 2hbpA8 SER 61 H 0.18 0.19 0.14 -0.55 8.46 8.42 2hbpA8 SER 61 HA 0.08 0.17 0.77 -0.75 4.49 4.76 2hbpA8 SER 61 HB2 0.04 0.14 0.10 -0.04 3.95 4.20 2hbpA8 SER 61 HB3 0.06 -0.01 0.22 -0.04 3.93 4.16 2hbpA8 LEU 62 H 0.11 0.34 0.08 -0.55 8.37 8.36 2hbpA8 LEU 62 HA 0.37 0.15 0.53 -0.75 4.35 4.65 2hbpA8 LEU 62 HB2 0.15 0.06 0.00 -0.04 1.64 1.82 2hbpA8 LEU 62 HB3 0.28 0.01 0.08 -0.04 1.64 1.97 2hbpA8 LEU 62 HG 0.12 -0.01 -0.07 -0.04 1.64 1.64 2hbpA8 LEU 62 HD13 0.22 -0.00 -0.26 -0.04 0.93 0.85 2hbpA8 LEU 62 HD23 0.10 0.05 -0.17 -0.04 0.89 0.82 2hbpA8 GLU 63 H 0.06 0.09 -0.74 -0.55 8.60 7.47 2hbpA8 GLU 63 HA 0.04 0.09 0.39 -0.75 4.29 4.05 2hbpA8 GLU 63 HB2 0.00 -0.00 0.03 -0.04 2.09 2.08 2hbpA8 GLU 63 HB3 -0.01 0.09 -0.04 -0.04 1.99 1.98 2hbpA8 GLU 63 HG2 0.03 -0.07 -0.00 -0.04 2.34 2.26 2hbpA8 GLU 63 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2hbpA8 LYS 64 H -0.10 0.18 -0.23 -0.55 8.42 7.72 2hbpA8 LYS 64 HA -0.14 0.12 0.31 -0.75 4.32 3.85 2hbpA8 LYS 64 HB2 -0.41 0.03 0.07 -0.04 1.87 1.52 2hbpA8 LYS 64 HB3 -0.21 0.00 0.07 -0.04 1.79 1.62 2hbpA8 LYS 64 HG2 -0.28 0.04 0.05 -0.04 1.46 1.23 2hbpA8 LYS 64 HG3 -1.55 0.01 -0.20 -0.04 1.46 -0.32 2hbpA8 LYS 64 HD2 -0.22 -0.02 -0.02 -0.04 1.69 1.39 2hbpA8 LYS 64 HD3 -0.38 -0.00 -0.02 -0.04 1.68 1.24 2hbpA8 LYS 64 HE2 -0.12 -0.00 0.03 -0.04 2.99 2.85 2hbpA8 LYS 64 HE3 -0.06 0.05 0.07 -0.04 2.99 3.01 2hbpA8 PHE 65 H 0.00 0.21 -0.84 -0.55 8.34 7.16 2hbpA8 PHE 65 HA 0.03 0.18 0.79 -0.75 4.62 4.87 2hbpA8 PHE 65 HB2 0.05 0.06 -0.05 -0.04 3.15 3.17 2hbpA8 PHE 65 HB3 0.04 -0.05 -0.30 -0.04 3.06 2.71 2hbpA8 PHE 65 HD2 0.03 0.01 -0.07 -0.04 7.28 7.22 2hbpA8 PHE 65 HE2 0.00 0.03 -0.09 -0.04 7.38 7.28 2hbpA8 PHE 65 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 2hbpA8 LYS 66 H 0.07 0.30 -0.19 -0.55 8.42 8.04 2hbpA8 LYS 66 HA 0.10 0.08 0.54 -0.75 4.32 4.28 2hbpA8 LYS 66 HB2 0.04 0.18 0.20 -0.04 1.87 2.25 2hbpA8 LYS 66 HB3 0.05 -0.09 0.04 -0.04 1.79 1.75 2hbpA8 LYS 66 HG2 0.08 -0.10 0.01 -0.04 1.46 1.41 2hbpA8 LYS 66 HG3 0.09 0.31 0.00 -0.04 1.46 1.82 2hbpA8 LYS 66 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 2hbpA8 LYS 66 HD3 0.04 -0.03 0.00 -0.04 1.68 1.66 2hbpA8 LYS 66 HE2 0.06 0.03 -0.12 -0.04 2.99 2.92 2hbpA8 LYS 66 HE3 0.07 -0.14 -0.45 -0.04 2.99 2.43 2hbpA8 ALA 67 H 0.05 0.07 0.12 -0.55 8.40 8.09 2hbpA8 ALA 67 HA 0.04 0.19 0.20 -0.75 4.34 4.02 2hbpA8 ALA 67 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 2hbpA8 ASN 68 H 0.02 0.61 -0.21 -0.55 8.53 8.41 2hbpA8 ASN 68 HA 0.01 0.06 0.15 -0.75 4.76 4.23 2hbpA8 ASN 68 HB2 0.01 0.01 -0.13 -0.04 2.88 2.74 2hbpA8 ASN 68 HB3 0.01 0.18 -0.08 -0.04 2.79 2.86 2hbpA8 ASN 68 HD21 0.01 0.04 0.07 -0.04 7.03 7.11 2hbpA8 ASN 68 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71