============================================================================= 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 -3.813 0.899 2.204 -99.200 -91.000 TRP6 6 1.020 -2.110 -0.617 1.612 -99.200 -91.000 PHE 13 1.000 -0.545 9.524 -1.711 -99.200 -91.000 PHE 19 1.000 -1.723 -6.130 -2.321 -99.200 -91.000 HIS 28 0.900 -3.441 -3.024 -9.741 -99.200 -91.000 HIS 30 0.900 -13.010 -2.442 -3.189 -99.200 -91.000 TYR 51 0.840 -1.772 -4.743 5.092 -99.200 -91.000 PHE 58 1.000 5.871 -11.128 -5.173 -99.200 -91.000 PHE 63 1.000 9.388 -0.900 -4.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hbpA20 LYS 3 H 0.07 0.05 -0.06 -0.55 8.42 7.92 2hbpA20 LYS 3 HA 0.12 0.01 0.14 -0.75 4.32 3.83 2hbpA20 LYS 3 HB2 0.12 -0.08 -0.03 -0.04 1.87 1.84 2hbpA20 LYS 3 HB3 0.16 0.05 0.02 -0.04 1.79 1.98 2hbpA20 LYS 3 HG2 0.07 0.07 0.05 -0.04 1.46 1.60 2hbpA20 LYS 3 HG3 0.06 -0.34 0.13 -0.04 1.46 1.28 2hbpA20 LYS 3 HD2 0.09 0.05 0.01 -0.04 1.69 1.80 2hbpA20 LYS 3 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 2hbpA20 LYS 3 HE2 0.04 -0.06 0.04 -0.04 2.99 2.97 2hbpA20 LYS 3 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.98 2hbpA20 LYS 4 H 0.07 0.12 0.05 -0.55 8.42 8.10 2hbpA20 LYS 4 HA 0.06 0.03 0.29 -0.75 4.32 3.95 2hbpA20 LYS 4 HB2 0.08 0.07 -0.20 -0.04 1.87 1.78 2hbpA20 LYS 4 HB3 0.08 0.01 0.25 -0.04 1.79 2.08 2hbpA20 LYS 4 HG2 0.04 0.01 0.02 -0.04 1.46 1.50 2hbpA20 LYS 4 HG3 0.05 -0.04 0.01 -0.04 1.46 1.43 2hbpA20 LYS 4 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 2hbpA20 LYS 4 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 2hbpA20 LYS 4 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2hbpA20 LYS 4 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2hbpA20 SER 5 H 0.08 0.01 -0.18 -0.55 8.46 7.82 2hbpA20 SER 5 HA 0.20 0.15 0.08 -0.75 4.49 4.17 2hbpA20 SER 5 HB2 0.08 -0.09 -0.44 -0.04 3.95 3.46 2hbpA20 SER 5 HB3 0.07 0.15 -0.20 -0.04 3.93 3.91 2hbpA20 ARG 6 H 0.30 0.63 0.29 -0.55 8.46 9.12 2hbpA20 ARG 6 HA 0.04 0.18 0.76 -0.75 4.34 4.57 2hbpA20 ARG 6 HB2 -0.14 -0.11 0.12 -0.04 1.90 1.73 2hbpA20 ARG 6 HB3 -0.04 0.10 -0.04 -0.04 1.80 1.78 2hbpA20 ARG 6 HG2 0.13 0.11 0.17 -0.04 1.67 2.03 2hbpA20 ARG 6 HG3 -0.54 -0.01 -0.15 -0.04 1.67 0.93 2hbpA20 ARG 6 HD2 -0.53 -0.05 0.03 -0.04 3.22 2.62 2hbpA20 ARG 6 HD3 -0.35 -0.03 0.01 -0.04 3.22 2.81 2hbpA20 LEU 7 H -0.06 0.16 0.12 -0.55 8.37 8.04 2hbpA20 LEU 7 HA 0.14 0.15 0.22 -0.75 4.35 4.10 2hbpA20 LEU 7 HB2 -0.03 -0.00 0.14 -0.04 1.64 1.70 2hbpA20 LEU 7 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 2hbpA20 LEU 7 HG 0.03 -0.02 -0.14 -0.04 1.64 1.48 2hbpA20 LEU 7 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 2hbpA20 LEU 7 HD23 0.07 -0.01 -0.38 -0.04 0.89 0.53 2hbpA20 TRP 8 H 0.41 0.87 0.46 -0.55 7.97 9.17 2hbpA20 TRP 8 HA -0.01 0.11 0.91 -0.75 4.62 4.88 2hbpA20 TRP 8 HB2 0.08 0.01 0.11 -0.04 3.23 3.38 2hbpA20 TRP 8 HB3 0.07 -0.03 -0.01 -0.04 3.23 3.23 2hbpA20 TRP 8 HD1 0.03 0.33 0.13 -0.04 7.22 7.68 2hbpA20 TRP 8 HE1 0.09 0.33 -0.01 -0.04 10.20 10.56 2hbpA20 TRP 8 HE3 0.07 -0.03 -0.04 -0.04 7.59 7.55 2hbpA20 TRP 8 HZ2 0.47 -0.10 0.01 -0.04 7.44 7.78 2hbpA20 TRP 8 HZ3 0.09 0.02 -0.11 -0.04 7.13 7.10 2hbpA20 TRP 8 HH2 0.25 0.01 -0.01 -0.04 7.19 7.39 2hbpA20 VAL 9 H 0.10 0.14 0.24 -0.55 8.24 8.18 2hbpA20 VAL 9 HA 0.01 0.38 1.14 -0.75 4.13 4.90 2hbpA20 VAL 9 HB -0.04 -0.09 0.10 -0.04 2.12 2.04 2hbpA20 VAL 9 HG13 -0.08 0.11 0.02 -0.04 0.97 0.98 2hbpA20 VAL 9 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 2hbpA20 ASP 10 H -0.40 0.36 0.31 -0.55 8.40 8.13 2hbpA20 ASP 10 HA -0.15 0.07 0.97 -0.75 4.63 4.76 2hbpA20 ASP 10 HB2 -0.41 0.28 0.29 -0.04 2.71 2.83 2hbpA20 ASP 10 HB3 -1.81 0.08 0.18 -0.04 2.70 1.10 2hbpA20 ARG 11 H -0.09 0.95 0.27 -0.55 8.46 9.03 2hbpA20 ARG 11 HA -0.04 0.00 0.15 -0.75 4.34 3.70 2hbpA20 ARG 11 HB2 0.00 0.21 -0.37 -0.04 1.90 1.70 2hbpA20 ARG 11 HB3 -0.01 0.00 -0.05 -0.04 1.80 1.70 2hbpA20 ARG 11 HG2 -0.00 -0.01 0.07 -0.04 1.67 1.69 2hbpA20 ARG 11 HG3 0.00 -0.15 0.10 -0.04 1.67 1.57 2hbpA20 ARG 11 HD2 0.03 -0.11 0.11 -0.04 3.22 3.21 2hbpA20 ARG 11 HD3 0.04 0.24 0.06 -0.04 3.22 3.52 2hbpA20 SER 12 H -0.13 -0.05 -0.27 -0.55 8.46 7.47 2hbpA20 SER 12 HA -0.03 0.26 0.75 -0.75 4.49 4.72 2hbpA20 SER 12 HB2 -0.06 -0.12 -0.00 -0.04 3.95 3.73 2hbpA20 SER 12 HB3 -0.02 0.08 0.06 -0.04 3.93 4.00 2hbpA20 GLY 13 H -0.15 0.03 -0.27 -0.55 8.43 7.49 2hbpA20 GLY 13 HA2 -0.10 0.02 0.24 -0.51 4.01 3.66 2hbpA20 GLY 13 HA3 -0.05 0.20 0.56 -0.51 4.01 4.20 2hbpA20 THR 14 H -0.22 -0.14 0.02 -0.55 8.28 7.39 2hbpA20 THR 14 HA 0.01 0.26 0.62 -0.75 4.39 4.52 2hbpA20 THR 14 HB 0.04 -0.07 0.05 -0.04 4.32 4.29 2hbpA20 THR 14 HG23 0.12 0.02 -0.02 -0.04 1.22 1.29 2hbpA20 PHE 15 H -0.44 -0.09 0.13 -0.55 8.34 7.40 2hbpA20 PHE 15 HA 0.02 0.25 0.88 -0.75 4.62 5.02 2hbpA20 PHE 15 HB2 0.03 0.05 -0.05 -0.04 3.15 3.13 2hbpA20 PHE 15 HB3 0.02 0.11 -0.11 -0.04 3.06 3.04 2hbpA20 PHE 15 HD2 0.03 0.06 -0.18 -0.04 7.28 7.15 2hbpA20 PHE 15 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 2hbpA20 PHE 15 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2hbpA20 LYS 16 H 0.15 0.29 0.13 -0.55 8.42 8.44 2hbpA20 LYS 16 HA 0.15 0.51 0.98 -0.75 4.32 5.21 2hbpA20 LYS 16 HB2 0.06 0.00 0.04 -0.04 1.87 1.93 2hbpA20 LYS 16 HB3 0.06 0.01 -0.05 -0.04 1.79 1.76 2hbpA20 LYS 16 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.27 2hbpA20 LYS 16 HG3 0.02 -0.05 -0.35 -0.04 1.46 1.04 2hbpA20 LYS 16 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 2hbpA20 LYS 16 HD3 -0.00 -0.00 -0.10 -0.04 1.68 1.54 2hbpA20 LYS 16 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 2hbpA20 LYS 16 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.78 2hbpA20 VAL 17 H 0.22 0.57 0.28 -0.55 8.24 8.76 2hbpA20 VAL 17 HA 0.10 0.16 0.85 -0.75 4.13 4.48 2hbpA20 VAL 17 HB 0.07 0.04 -0.17 -0.04 2.12 2.02 2hbpA20 VAL 17 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 2hbpA20 VAL 17 HG23 0.17 -0.02 -0.19 -0.04 0.95 0.87 2hbpA20 ASP 18 H 0.07 0.15 0.11 -0.55 8.40 8.19 2hbpA20 ASP 18 HA 0.18 0.37 0.33 -0.75 4.63 4.76 2hbpA20 ASP 18 HB2 0.04 -0.13 0.13 -0.04 2.71 2.71 2hbpA20 ASP 18 HB3 0.07 0.21 -0.18 -0.04 2.70 2.75 2hbpA20 ALA 19 H 0.34 1.00 0.31 -0.55 8.40 9.51 2hbpA20 ALA 19 HA 0.03 0.24 0.47 -0.75 4.34 4.33 2hbpA20 ALA 19 HB3 -0.14 -0.02 -0.38 -0.04 1.41 0.84 2hbpA20 GLU 20 H 0.09 0.51 0.19 -0.55 8.60 8.84 2hbpA20 GLU 20 HA 0.55 0.17 0.93 -0.75 4.29 5.18 2hbpA20 GLU 20 HB2 0.20 -0.08 -0.13 -0.04 2.09 2.05 2hbpA20 GLU 20 HB3 0.20 0.05 -0.09 -0.04 1.99 2.11 2hbpA20 GLU 20 HG2 0.29 0.05 -0.01 -0.04 2.34 2.63 2hbpA20 GLU 20 HG3 0.21 0.41 -0.11 -0.04 2.34 2.80 2hbpA20 PHE 21 H 0.71 0.17 0.10 -0.55 8.34 8.77 2hbpA20 PHE 21 HA -0.12 0.13 0.57 -0.75 4.62 4.45 2hbpA20 PHE 21 HB2 0.03 -0.04 0.01 -0.04 3.15 3.10 2hbpA20 PHE 21 HB3 0.49 0.01 0.12 -0.04 3.06 3.64 2hbpA20 PHE 21 HD2 0.00 -0.00 -0.10 -0.04 7.28 7.14 2hbpA20 PHE 21 HE2 -0.01 0.01 -0.35 -0.04 7.38 6.99 2hbpA20 PHE 21 HZ 0.03 -0.03 -0.12 -0.04 7.32 7.16 2hbpA20 ILE 22 H -0.35 0.62 0.42 -0.55 8.25 8.39 2hbpA20 ILE 22 HA -0.29 0.20 0.83 -0.75 4.18 4.16 2hbpA20 ILE 22 HB -0.15 -0.02 0.01 -0.04 1.89 1.68 2hbpA20 ILE 22 HG12 -0.03 0.06 -0.04 -0.04 1.49 1.43 2hbpA20 ILE 22 HG13 -0.10 0.23 -0.11 -0.04 1.21 1.19 2hbpA20 ILE 22 HG23 -0.12 0.00 -0.01 -0.04 0.93 0.76 2hbpA20 ILE 22 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.55 2hbpA20 GLY 23 H -0.49 0.24 0.30 -0.55 8.43 7.93 2hbpA20 GLY 23 HA2 -0.40 0.17 0.63 -0.51 4.01 3.90 2hbpA20 GLY 23 HA3 -0.18 0.06 0.26 -0.51 4.01 3.64 2hbpA20 CYS 24 H 0.05 0.26 0.18 -0.55 8.50 8.45 2hbpA20 CYS 24 HA -0.15 0.19 1.18 -0.75 4.58 5.04 2hbpA20 CYS 24 HB2 0.29 -0.02 -0.06 -0.04 2.97 3.14 2hbpA20 CYS 24 HB3 0.11 0.01 0.07 -0.04 2.97 3.12 2hbpA20 ALA 25 H -0.23 0.67 0.23 -0.55 8.40 8.52 2hbpA20 ALA 25 HA -0.11 0.13 0.83 -0.75 4.34 4.44 2hbpA20 ALA 25 HB3 -0.09 0.04 -0.10 -0.04 1.41 1.21 2hbpA20 LYS 26 H -0.06 0.24 0.13 -0.55 8.42 8.17 2hbpA20 LYS 26 HA -0.02 0.08 0.33 -0.75 4.32 3.95 2hbpA20 LYS 26 HB2 -0.02 0.12 -0.22 -0.04 1.87 1.72 2hbpA20 LYS 26 HB3 -0.01 0.04 0.19 -0.04 1.79 1.97 2hbpA20 LYS 26 HG2 -0.01 -0.06 -0.10 -0.04 1.46 1.25 2hbpA20 LYS 26 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.43 2hbpA20 LYS 26 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 2hbpA20 LYS 26 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.68 2hbpA20 LYS 26 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2hbpA20 LYS 26 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2hbpA20 GLY 27 H -0.08 0.06 -0.45 -0.55 8.43 7.42 2hbpA20 GLY 27 HA2 -0.13 0.02 0.23 -0.51 4.01 3.61 2hbpA20 GLY 27 HA3 -0.08 0.20 0.66 -0.51 4.01 4.27 2hbpA20 LYS 28 H -0.11 0.56 -0.30 -0.55 8.42 8.03 2hbpA20 LYS 28 HA -0.12 -0.08 0.97 -0.75 4.32 4.33 2hbpA20 LYS 28 HB2 -0.05 0.14 -0.03 -0.04 1.87 1.89 2hbpA20 LYS 28 HB3 -0.02 -0.03 -0.27 -0.04 1.79 1.43 2hbpA20 LYS 28 HG2 -0.05 -0.12 -0.16 -0.04 1.46 1.09 2hbpA20 LYS 28 HG3 -0.04 0.11 -0.18 -0.04 1.46 1.31 2hbpA20 LYS 28 HD2 0.01 0.03 -0.10 -0.04 1.69 1.60 2hbpA20 LYS 28 HD3 0.00 0.00 -0.20 -0.04 1.68 1.45 2hbpA20 LYS 28 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2hbpA20 LYS 28 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 2hbpA20 ILE 29 H -0.06 0.80 0.20 -0.55 8.25 8.63 2hbpA20 ILE 29 HA -0.00 0.14 1.01 -0.75 4.18 4.58 2hbpA20 ILE 29 HB -0.08 0.05 0.10 -0.04 1.89 1.92 2hbpA20 ILE 29 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.31 2hbpA20 ILE 29 HG13 -0.08 -0.12 -0.30 -0.04 1.21 0.67 2hbpA20 ILE 29 HG23 0.06 -0.00 -0.24 -0.04 0.93 0.71 2hbpA20 ILE 29 HD13 0.07 0.00 -0.12 -0.04 0.88 0.79 2hbpA20 HIS 30 H -0.13 0.82 0.43 -0.55 8.41 8.99 2hbpA20 HIS 30 HA -0.09 0.33 1.07 -0.75 4.63 5.19 2hbpA20 HIS 30 HB2 -0.15 -0.15 0.28 -0.04 3.26 3.21 2hbpA20 HIS 30 HB3 -0.10 0.02 0.05 -0.04 3.20 3.13 2hbpA20 HIS 30 HD2 -0.06 -0.05 -0.21 -0.04 6.97 6.61 2hbpA20 HIS 30 HE1 -0.04 0.01 -0.14 -0.04 7.75 7.54 2hbpA20 LEU 31 H -0.05 0.76 0.39 -0.55 8.37 8.93 2hbpA20 LEU 31 HA -0.14 0.29 0.97 -0.75 4.35 4.72 2hbpA20 LEU 31 HB2 -0.21 -0.06 -0.03 -0.04 1.64 1.30 2hbpA20 LEU 31 HB3 -0.34 -0.04 -0.24 -0.04 1.64 0.98 2hbpA20 LEU 31 HG -0.36 0.04 -0.52 -0.04 1.64 0.77 2hbpA20 LEU 31 HD13 -0.67 -0.01 -0.19 -0.04 0.93 0.02 2hbpA20 LEU 31 HD23 -1.12 0.02 -0.34 -0.04 0.89 -0.59 2hbpA20 HIS 32 H 0.04 0.82 0.30 -0.55 8.41 9.03 2hbpA20 HIS 32 HA -0.05 0.21 0.96 -0.75 4.63 4.99 2hbpA20 HIS 32 HB2 -0.04 -0.00 0.05 -0.04 3.26 3.23 2hbpA20 HIS 32 HB3 -0.00 -0.03 0.21 -0.04 3.20 3.33 2hbpA20 HIS 32 HD2 -0.03 0.04 -0.20 -0.04 6.97 6.74 2hbpA20 HIS 32 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 2hbpA20 LYS 33 H -0.11 0.85 0.28 -0.55 8.42 8.88 2hbpA20 LYS 33 HA -0.07 0.21 0.54 -0.75 4.32 4.24 2hbpA20 LYS 33 HB2 -0.10 -0.18 0.15 -0.04 1.87 1.69 2hbpA20 LYS 33 HB3 -0.06 -0.07 0.19 -0.04 1.79 1.81 2hbpA20 LYS 33 HG2 -0.07 0.18 0.02 -0.04 1.46 1.55 2hbpA20 LYS 33 HG3 -0.06 -0.05 -0.05 -0.04 1.46 1.26 2hbpA20 LYS 33 HD2 -0.05 0.03 -0.18 -0.04 1.69 1.44 2hbpA20 LYS 33 HD3 -0.06 -0.03 -0.13 -0.04 1.68 1.42 2hbpA20 LYS 33 HE2 -0.01 0.02 0.04 -0.04 2.99 2.99 2hbpA20 LYS 33 HE3 -0.00 -0.04 -0.10 -0.04 2.99 2.80 2hbpA20 ALA 34 H -0.04 0.68 0.23 -0.55 8.40 8.72 2hbpA20 ALA 34 HA -0.09 0.11 0.50 -0.75 4.34 4.10 2hbpA20 ALA 34 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2hbpA20 ASN 35 H -0.07 0.02 -0.23 -0.55 8.53 7.70 2hbpA20 ASN 35 HA -0.04 0.14 0.52 -0.75 4.76 4.63 2hbpA20 ASN 35 HB2 -0.05 -0.17 0.04 -0.04 2.88 2.66 2hbpA20 ASN 35 HB3 -0.03 0.07 0.07 -0.04 2.79 2.86 2hbpA20 ASN 35 HD21 -0.02 0.05 0.03 -0.04 7.03 7.06 2hbpA20 ASN 35 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 2hbpA20 GLY 36 H -0.19 0.25 -0.52 -0.55 8.43 7.41 2hbpA20 GLY 36 HA2 -0.19 0.09 0.25 -0.51 4.01 3.65 2hbpA20 GLY 36 HA3 -0.01 0.20 0.78 -0.51 4.01 4.47 2hbpA20 VAL 37 H -0.06 -0.06 -0.21 -0.55 8.24 7.36 2hbpA20 VAL 37 HA 0.00 0.12 0.45 -0.75 4.13 3.95 2hbpA20 VAL 37 HB -0.04 -0.09 -0.00 -0.04 2.12 1.94 2hbpA20 VAL 37 HG13 -0.03 0.05 -0.05 -0.04 0.97 0.90 2hbpA20 VAL 37 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2hbpA20 LYS 38 H -0.01 0.16 0.20 -0.55 8.42 8.23 2hbpA20 LYS 38 HA 0.01 0.31 1.15 -0.75 4.32 5.03 2hbpA20 LYS 38 HB2 0.01 0.04 0.06 -0.04 1.87 1.93 2hbpA20 LYS 38 HB3 -0.05 -0.03 0.15 -0.04 1.79 1.82 2hbpA20 LYS 38 HG2 -0.14 -0.00 -0.29 -0.04 1.46 0.99 2hbpA20 LYS 38 HG3 -0.06 -0.01 -0.08 -0.04 1.46 1.27 2hbpA20 LYS 38 HD2 -0.26 -0.03 -0.08 -0.04 1.69 1.28 2hbpA20 LYS 38 HD3 -0.11 0.02 -0.05 -0.04 1.68 1.50 2hbpA20 LYS 38 HE2 -0.10 -0.00 -0.01 -0.04 2.99 2.84 2hbpA20 LYS 38 HE3 -0.21 -0.02 -0.09 -0.04 2.99 2.63 2hbpA20 ILE 39 H -0.06 0.74 0.40 -0.55 8.25 8.79 2hbpA20 ILE 39 HA -0.07 0.21 0.93 -0.75 4.18 4.50 2hbpA20 ILE 39 HB -0.09 -0.01 0.01 -0.04 1.89 1.77 2hbpA20 ILE 39 HG12 -0.10 0.10 0.05 -0.04 1.49 1.49 2hbpA20 ILE 39 HG13 -0.10 -0.04 -0.30 -0.04 1.21 0.72 2hbpA20 ILE 39 HG23 -0.07 0.02 -0.22 -0.04 0.93 0.62 2hbpA20 ILE 39 HD13 -0.11 -0.00 -0.16 -0.04 0.88 0.58 2hbpA20 ALA 40 H -0.06 0.21 0.09 -0.55 8.40 8.09 2hbpA20 ALA 40 HA 0.06 0.34 0.94 -0.75 4.34 4.93 2hbpA20 ALA 40 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 2hbpA20 VAL 41 H -0.04 0.66 0.16 -0.55 8.24 8.47 2hbpA20 VAL 41 HA -0.03 0.16 0.94 -0.75 4.13 4.44 2hbpA20 VAL 41 HB -0.02 0.02 0.02 -0.04 2.12 2.09 2hbpA20 VAL 41 HG13 0.20 0.03 -0.15 -0.04 0.97 1.01 2hbpA20 VAL 41 HG23 -0.08 0.00 -0.17 -0.04 0.95 0.67 2hbpA20 ALA 42 H 0.00 0.18 0.14 -0.55 8.40 8.18 2hbpA20 ALA 42 HA -0.09 0.04 0.57 -0.75 4.34 4.11 2hbpA20 ALA 42 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 2hbpA20 ALA 43 H -0.25 0.69 0.49 -0.55 8.40 8.78 2hbpA20 ALA 43 HA -0.07 0.03 0.29 -0.75 4.34 3.84 2hbpA20 ALA 43 HB3 -0.37 0.01 0.01 -0.04 1.41 1.02 2hbpA20 ASP 44 H -0.23 -0.01 -0.69 -0.55 8.40 6.93 2hbpA20 ASP 44 HA 0.07 0.17 0.43 -0.75 4.63 4.55 2hbpA20 ASP 44 HB2 0.17 0.09 0.04 -0.04 2.71 2.97 2hbpA20 ASP 44 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 2hbpA20 LYS 45 H 0.01 0.16 -0.09 -0.55 8.42 7.95 2hbpA20 LYS 45 HA 0.05 0.34 0.97 -0.75 4.32 4.93 2hbpA20 LYS 45 HB2 0.05 -0.02 0.20 -0.04 1.87 2.05 2hbpA20 LYS 45 HB3 0.06 0.03 0.03 -0.04 1.79 1.86 2hbpA20 LYS 45 HG2 0.13 -0.09 -0.07 -0.04 1.46 1.40 2hbpA20 LYS 45 HG3 0.14 0.01 0.05 -0.04 1.46 1.62 2hbpA20 LYS 45 HD2 0.06 0.00 0.05 -0.04 1.69 1.76 2hbpA20 LYS 45 HD3 0.06 0.20 0.06 -0.04 1.68 1.96 2hbpA20 LYS 45 HE2 0.07 -0.24 0.14 -0.04 2.99 2.92 2hbpA20 LYS 45 HE3 0.28 -0.01 -0.00 -0.04 2.99 3.21 2hbpA20 LEU 46 H 0.04 0.24 -0.57 -0.55 8.37 7.53 2hbpA20 LEU 46 HA 0.02 -0.04 0.74 -0.75 4.35 4.32 2hbpA20 LEU 46 HB2 0.08 0.09 -0.02 -0.04 1.64 1.75 2hbpA20 LEU 46 HB3 0.10 0.11 -0.08 -0.04 1.64 1.74 2hbpA20 LEU 46 HG 0.23 -0.02 0.13 -0.04 1.64 1.94 2hbpA20 LEU 46 HD13 0.22 -0.03 -0.14 -0.04 0.93 0.94 2hbpA20 LEU 46 HD23 0.31 0.00 -0.15 -0.04 0.89 1.01 2hbpA20 SER 47 H 0.05 0.53 0.32 -0.55 8.46 8.82 2hbpA20 SER 47 HA -0.00 0.14 0.44 -0.75 4.49 4.31 2hbpA20 SER 47 HB2 -0.03 0.16 -0.21 -0.04 3.95 3.83 2hbpA20 SER 47 HB3 -0.01 -0.10 0.18 -0.04 3.93 3.96 2hbpA20 ASN 48 H 0.01 0.26 0.21 -0.55 8.53 8.46 2hbpA20 ASN 48 HA 0.05 0.14 0.27 -0.75 4.76 4.46 2hbpA20 ASN 48 HB2 0.01 0.02 0.07 -0.04 2.88 2.93 2hbpA20 ASN 48 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 2hbpA20 ASN 48 HD21 0.00 -0.07 0.15 -0.04 7.03 7.06 2hbpA20 ASN 48 HD22 0.01 0.16 0.19 -0.04 7.74 8.05 2hbpA20 GLU 49 H -0.02 0.10 -0.19 -0.55 8.60 7.94 2hbpA20 GLU 49 HA -0.03 0.13 0.48 -0.75 4.29 4.12 2hbpA20 GLU 49 HB2 -0.08 -0.07 0.08 -0.04 2.09 1.98 2hbpA20 GLU 49 HB3 -0.11 0.08 -0.03 -0.04 1.99 1.89 2hbpA20 GLU 49 HG2 -0.06 0.07 0.02 -0.04 2.34 2.32 2hbpA20 GLU 49 HG3 -0.04 0.05 0.03 -0.04 2.34 2.34 2hbpA20 ASP 50 H -0.06 0.12 -0.23 -0.55 8.40 7.68 2hbpA20 ASP 50 HA -0.34 0.09 0.39 -0.75 4.63 4.02 2hbpA20 ASP 50 HB2 0.11 0.23 0.17 -0.04 2.71 3.18 2hbpA20 ASP 50 HB3 0.10 -0.00 0.06 -0.04 2.70 2.82 2hbpA20 LEU 51 H 0.06 0.39 -0.29 -0.55 8.37 7.99 2hbpA20 LEU 51 HA 0.12 0.04 0.43 -0.75 4.35 4.19 2hbpA20 LEU 51 HB2 0.08 0.06 0.08 -0.04 1.64 1.82 2hbpA20 LEU 51 HB3 0.11 -0.10 -0.08 -0.04 1.64 1.52 2hbpA20 LEU 51 HG 0.15 0.01 -0.03 -0.04 1.64 1.72 2hbpA20 LEU 51 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 2hbpA20 LEU 51 HD23 0.10 0.06 -0.41 -0.04 0.89 0.59 2hbpA20 ALA 52 H 0.04 0.67 -0.10 -0.55 8.40 8.47 2hbpA20 ALA 52 HA 0.03 -0.04 0.31 -0.75 4.34 3.89 2hbpA20 ALA 52 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2hbpA20 TYR 53 H 0.09 0.35 -0.50 -0.55 8.29 7.68 2hbpA20 TYR 53 HA -0.06 0.07 0.50 -0.75 4.56 4.32 2hbpA20 TYR 53 HB2 -0.16 0.01 0.09 -0.04 3.06 2.96 2hbpA20 TYR 53 HB3 -0.22 0.10 0.21 -0.04 2.98 3.02 2hbpA20 TYR 53 HD2 -0.19 0.03 0.02 -0.04 7.15 6.97 2hbpA20 TYR 53 HE2 0.25 -0.03 -0.00 -0.04 6.85 7.02 2hbpA20 VAL 54 H 0.06 0.54 -0.03 -0.55 8.24 8.26 2hbpA20 VAL 54 HA -0.47 0.05 0.29 -0.75 4.13 3.24 2hbpA20 VAL 54 HB 0.08 -0.00 0.08 -0.04 2.12 2.23 2hbpA20 VAL 54 HG13 0.04 0.08 0.11 -0.04 0.97 1.16 2hbpA20 VAL 54 HG23 -1.20 -0.01 -0.10 -0.04 0.95 -0.40 2hbpA20 GLU 55 H -0.04 0.68 -0.19 -0.55 8.60 8.50 2hbpA20 GLU 55 HA 0.02 0.02 0.52 -0.75 4.29 4.10 2hbpA20 GLU 55 HB2 -0.01 0.25 0.12 -0.04 2.09 2.41 2hbpA20 GLU 55 HB3 0.02 0.10 0.10 -0.04 1.99 2.16 2hbpA20 GLU 55 HG2 0.06 -0.21 0.04 -0.04 2.34 2.20 2hbpA20 GLU 55 HG3 0.04 0.50 -0.07 -0.04 2.34 2.76 2hbpA20 LYS 56 H -0.09 0.39 -0.33 -0.55 8.42 7.83 2hbpA20 LYS 56 HA -0.05 0.03 0.31 -0.75 4.32 3.87 2hbpA20 LYS 56 HB2 -0.09 0.16 0.23 -0.04 1.87 2.14 2hbpA20 LYS 56 HB3 -0.06 -0.03 0.02 -0.04 1.79 1.68 2hbpA20 LYS 56 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2hbpA20 LYS 56 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 2hbpA20 LYS 56 HD2 -0.02 0.49 0.17 -0.04 1.69 2.30 2hbpA20 LYS 56 HD3 -0.00 -0.09 0.02 -0.04 1.68 1.57 2hbpA20 LYS 56 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2hbpA20 LYS 56 HE3 -0.02 -0.12 -0.56 -0.04 2.99 2.25 2hbpA20 ILE 57 H -0.22 0.26 -0.22 -0.55 8.25 7.51 2hbpA20 ILE 57 HA -0.04 0.06 0.54 -0.75 4.18 3.98 2hbpA20 ILE 57 HB -0.12 0.05 0.08 -0.04 1.89 1.85 2hbpA20 ILE 57 HG12 -0.58 0.13 -0.01 -0.04 1.49 0.99 2hbpA20 ILE 57 HG13 -0.33 -0.10 -0.04 -0.04 1.21 0.71 2hbpA20 ILE 57 HG23 0.31 -0.00 -0.01 -0.04 0.93 1.19 2hbpA20 ILE 57 HD13 -0.63 -0.02 -0.07 -0.04 0.88 0.12 2hbpA20 THR 58 H -0.03 0.38 -0.20 -0.55 8.28 7.88 2hbpA20 THR 58 HA 0.14 0.13 0.50 -0.75 4.39 4.41 2hbpA20 THR 58 HB 0.53 -0.06 -0.00 -0.04 4.32 4.75 2hbpA20 THR 58 HG23 0.29 -0.01 -0.04 -0.04 1.22 1.41 2hbpA20 GLY 59 H -0.02 0.74 0.25 -0.55 8.43 8.86 2hbpA20 GLY 59 HA2 -0.10 0.03 0.35 -0.51 4.01 3.77 2hbpA20 GLY 59 HA3 -0.24 0.17 0.90 -0.51 4.01 4.33 2hbpA20 PHE 60 H 0.08 0.02 0.08 -0.55 8.34 7.96 2hbpA20 PHE 60 HA 0.01 0.17 0.74 -0.75 4.62 4.79 2hbpA20 PHE 60 HB2 0.02 -0.03 -0.03 -0.04 3.15 3.07 2hbpA20 PHE 60 HB3 0.03 -0.02 0.06 -0.04 3.06 3.10 2hbpA20 PHE 60 HD2 0.03 -0.02 -0.03 -0.04 7.28 7.21 2hbpA20 PHE 60 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 2hbpA20 PHE 60 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 2hbpA20 SER 61 H 0.19 0.20 0.17 -0.55 8.46 8.46 2hbpA20 SER 61 HA 0.07 0.23 0.98 -0.75 4.49 5.01 2hbpA20 SER 61 HB2 0.04 0.15 -0.02 -0.04 3.95 4.07 2hbpA20 SER 61 HB3 0.04 0.00 0.12 -0.04 3.93 4.06 2hbpA20 LEU 62 H 0.09 0.27 0.02 -0.55 8.37 8.20 2hbpA20 LEU 62 HA 0.24 0.23 0.79 -0.75 4.35 4.86 2hbpA20 LEU 62 HB2 0.16 -0.00 -0.02 -0.04 1.64 1.73 2hbpA20 LEU 62 HB3 0.42 0.06 0.09 -0.04 1.64 2.17 2hbpA20 LEU 62 HG 0.10 0.05 -0.18 -0.04 1.64 1.57 2hbpA20 LEU 62 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 2hbpA20 LEU 62 HD23 0.21 0.03 -0.32 -0.04 0.89 0.76 2hbpA20 GLU 63 H 0.03 0.11 -0.40 -0.55 8.60 7.79 2hbpA20 GLU 63 HA 0.02 0.09 0.38 -0.75 4.29 4.03 2hbpA20 GLU 63 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 2hbpA20 GLU 63 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 2hbpA20 GLU 63 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 2hbpA20 GLU 63 HG3 -0.01 0.07 -0.06 -0.04 2.34 2.29 2hbpA20 LYS 64 H -0.15 0.10 -0.24 -0.55 8.42 7.58 2hbpA20 LYS 64 HA -0.14 0.12 0.38 -0.75 4.32 3.93 2hbpA20 LYS 64 HB2 -0.40 0.05 0.04 -0.04 1.87 1.52 2hbpA20 LYS 64 HB3 -0.23 -0.00 0.07 -0.04 1.79 1.59 2hbpA20 LYS 64 HG2 -0.38 -0.07 -0.01 -0.04 1.46 0.95 2hbpA20 LYS 64 HG3 -1.57 0.04 -0.17 -0.04 1.46 -0.28 2hbpA20 LYS 64 HD2 -0.23 0.01 0.00 -0.04 1.69 1.43 2hbpA20 LYS 64 HD3 -0.37 -0.00 -0.01 -0.04 1.68 1.26 2hbpA20 LYS 64 HE2 -0.76 -0.00 -0.08 -0.04 2.99 2.11 2hbpA20 LYS 64 HE3 -0.31 0.02 -0.03 -0.04 2.99 2.63 2hbpA20 PHE 65 H -0.08 0.18 -0.75 -0.55 8.34 7.14 2hbpA20 PHE 65 HA 0.01 0.15 0.76 -0.75 4.62 4.80 2hbpA20 PHE 65 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 2hbpA20 PHE 65 HB3 0.03 0.10 0.08 -0.04 3.06 3.23 2hbpA20 PHE 65 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 2hbpA20 PHE 65 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.28 2hbpA20 PHE 65 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 2hbpA20 LYS 66 H 0.07 0.13 -0.16 -0.55 8.42 7.90 2hbpA20 LYS 66 HA 0.08 0.02 0.58 -0.75 4.32 4.24 2hbpA20 LYS 66 HB2 0.03 0.09 0.18 -0.04 1.87 2.13 2hbpA20 LYS 66 HB3 0.03 -0.05 -0.02 -0.04 1.79 1.71 2hbpA20 LYS 66 HG2 0.06 -0.09 0.02 -0.04 1.46 1.41 2hbpA20 LYS 66 HG3 0.10 0.22 -0.14 -0.04 1.46 1.60 2hbpA20 LYS 66 HD2 0.05 -0.07 -0.18 -0.04 1.69 1.45 2hbpA20 LYS 66 HD3 0.04 -0.10 -0.13 -0.04 1.68 1.44 2hbpA20 LYS 66 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 2hbpA20 LYS 66 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2hbpA20 ALA 67 H 0.03 0.10 0.19 -0.55 8.40 8.18 2hbpA20 ALA 67 HA 0.02 0.20 0.94 -0.75 4.34 4.74 2hbpA20 ALA 67 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 2hbpA20 ASN 68 H 0.01 0.25 0.03 -0.55 8.53 8.27 2hbpA20 ASN 68 HA 0.00 0.19 0.58 -0.75 4.76 4.78 2hbpA20 ASN 68 HB2 0.00 0.03 0.07 -0.04 2.88 2.94 2hbpA20 ASN 68 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 2hbpA20 ASN 68 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 2hbpA20 ASN 68 HD22 0.00 0.03 -0.09 -0.04 7.74 7.64