============================================================================= 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 -3.652 0.717 2.319 -99.200 -91.000 TRP6 6 1.020 -1.944 -0.746 1.617 -99.200 -91.000 PHE 13 1.000 -1.364 9.480 -1.822 -99.200 -91.000 PHE 19 1.000 -1.619 -6.340 -2.475 -99.200 -91.000 HIS 28 0.900 -3.003 -3.188 -10.035 -99.200 -91.000 HIS 30 0.900 -12.912 -2.385 -3.903 -99.200 -91.000 TYR 51 0.840 -1.679 -4.445 5.468 -99.200 -91.000 PHE 58 1.000 5.763 -12.001 -4.247 -99.200 -91.000 PHE 63 1.000 8.775 -1.968 -4.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hbpA17 LYS 3 H 0.00 0.10 0.00 -0.55 8.42 7.97 2hbpA17 LYS 3 HA 0.08 -0.03 0.20 -0.75 4.32 3.82 2hbpA17 LYS 3 HB2 0.04 -0.01 0.05 -0.04 1.87 1.90 2hbpA17 LYS 3 HB3 0.05 -0.11 0.08 -0.04 1.79 1.76 2hbpA17 LYS 3 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 2hbpA17 LYS 3 HG3 0.07 0.02 -0.26 -0.04 1.46 1.25 2hbpA17 LYS 3 HD2 0.08 0.02 0.03 -0.04 1.69 1.78 2hbpA17 LYS 3 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 2hbpA17 LYS 3 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2hbpA17 LYS 3 HE3 0.06 0.01 -0.04 -0.04 2.99 2.97 2hbpA17 LYS 4 H 0.07 0.09 0.01 -0.55 8.42 8.04 2hbpA17 LYS 4 HA 0.15 0.15 0.55 -0.75 4.32 4.42 2hbpA17 LYS 4 HB2 0.08 0.08 0.15 -0.04 1.87 2.13 2hbpA17 LYS 4 HB3 0.10 -0.11 0.21 -0.04 1.79 1.95 2hbpA17 LYS 4 HG2 0.08 0.05 -0.01 -0.04 1.46 1.53 2hbpA17 LYS 4 HG3 0.06 -0.05 0.00 -0.04 1.46 1.44 2hbpA17 LYS 4 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 2hbpA17 LYS 4 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 2hbpA17 LYS 4 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 2hbpA17 LYS 4 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 2hbpA17 SER 5 H 0.13 0.07 0.10 -0.55 8.46 8.21 2hbpA17 SER 5 HA 0.29 0.18 0.39 -0.75 4.49 4.59 2hbpA17 SER 5 HB2 0.12 -0.09 -0.30 -0.04 3.95 3.63 2hbpA17 SER 5 HB3 0.13 0.05 -0.07 -0.04 3.93 4.00 2hbpA17 ARG 6 H 0.37 0.70 0.41 -0.55 8.46 9.38 2hbpA17 ARG 6 HA 0.04 0.15 0.78 -0.75 4.34 4.56 2hbpA17 ARG 6 HB2 -0.14 -0.14 0.11 -0.04 1.90 1.69 2hbpA17 ARG 6 HB3 -0.08 0.19 -0.26 -0.04 1.80 1.61 2hbpA17 ARG 6 HG2 -0.19 0.05 -0.01 -0.04 1.67 1.48 2hbpA17 ARG 6 HG3 -0.55 -0.02 -0.42 -0.04 1.67 0.64 2hbpA17 ARG 6 HD2 -1.33 -0.07 -0.09 -0.04 3.22 1.70 2hbpA17 ARG 6 HD3 -0.54 -0.03 -0.07 -0.04 3.22 2.54 2hbpA17 LEU 7 H -0.04 0.18 0.11 -0.55 8.37 8.07 2hbpA17 LEU 7 HA 0.15 0.10 0.36 -0.75 4.35 4.21 2hbpA17 LEU 7 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 2hbpA17 LEU 7 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 2hbpA17 LEU 7 HG 0.02 0.02 -0.08 -0.04 1.64 1.56 2hbpA17 LEU 7 HD13 0.04 0.03 -0.32 -0.04 0.93 0.63 2hbpA17 LEU 7 HD23 0.09 0.01 -0.31 -0.04 0.89 0.63 2hbpA17 TRP 8 H 0.48 0.96 0.46 -0.55 7.97 9.32 2hbpA17 TRP 8 HA -0.00 0.10 0.81 -0.75 4.62 4.77 2hbpA17 TRP 8 HB2 0.09 0.01 0.07 -0.04 3.23 3.37 2hbpA17 TRP 8 HB3 0.07 -0.04 0.03 -0.04 3.23 3.25 2hbpA17 TRP 8 HD1 0.05 0.33 0.19 -0.04 7.22 7.75 2hbpA17 TRP 8 HE1 0.14 0.38 -0.03 -0.04 10.20 10.65 2hbpA17 TRP 8 HE3 0.08 -0.04 -0.05 -0.04 7.59 7.54 2hbpA17 TRP 8 HZ2 0.40 -0.07 -0.04 -0.04 7.44 7.69 2hbpA17 TRP 8 HZ3 0.06 0.01 -0.14 -0.04 7.13 7.02 2hbpA17 TRP 8 HH2 0.06 -0.01 -0.03 -0.04 7.19 7.16 2hbpA17 VAL 9 H 0.16 0.12 0.22 -0.55 8.24 8.19 2hbpA17 VAL 9 HA 0.05 0.29 1.13 -0.75 4.13 4.84 2hbpA17 VAL 9 HB -0.00 -0.11 0.09 -0.04 2.12 2.06 2hbpA17 VAL 9 HG13 -0.05 0.09 0.01 -0.04 0.97 0.98 2hbpA17 VAL 9 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 2hbpA17 ASP 10 H -0.27 0.48 0.27 -0.55 8.40 8.33 2hbpA17 ASP 10 HA -0.21 0.14 0.89 -0.75 4.63 4.70 2hbpA17 ASP 10 HB2 -1.54 0.12 0.16 -0.04 2.71 1.41 2hbpA17 ASP 10 HB3 -1.31 -0.06 0.23 -0.04 2.70 1.52 2hbpA17 ARG 11 H -0.11 0.88 0.21 -0.55 8.46 8.89 2hbpA17 ARG 11 HA -0.03 0.05 0.03 -0.75 4.34 3.63 2hbpA17 ARG 11 HB2 0.00 0.08 -0.25 -0.04 1.90 1.69 2hbpA17 ARG 11 HB3 -0.02 -0.06 0.09 -0.04 1.80 1.76 2hbpA17 ARG 11 HG2 -0.01 -0.01 -0.21 -0.04 1.67 1.41 2hbpA17 ARG 11 HG3 0.00 -0.03 0.02 -0.04 1.67 1.61 2hbpA17 ARG 11 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 2hbpA17 ARG 11 HD3 0.03 0.18 0.07 -0.04 3.22 3.46 2hbpA17 SER 12 H -0.11 0.04 -0.19 -0.55 8.46 7.67 2hbpA17 SER 12 HA -0.03 0.24 0.54 -0.75 4.49 4.48 2hbpA17 SER 12 HB2 -0.04 -0.08 0.02 -0.04 3.95 3.81 2hbpA17 SER 12 HB3 -0.02 0.08 0.12 -0.04 3.93 4.07 2hbpA17 GLY 13 H -0.12 0.40 -0.69 -0.55 8.43 7.47 2hbpA17 GLY 13 HA2 -0.09 0.01 0.22 -0.51 4.01 3.64 2hbpA17 GLY 13 HA3 -0.05 0.13 0.35 -0.51 4.01 3.94 2hbpA17 THR 14 H -0.19 -0.09 -0.36 -0.55 8.28 7.09 2hbpA17 THR 14 HA 0.01 0.18 0.33 -0.75 4.39 4.16 2hbpA17 THR 14 HB 0.07 -0.04 -0.02 -0.04 4.32 4.29 2hbpA17 THR 14 HG23 0.10 0.02 0.01 -0.04 1.22 1.31 2hbpA17 PHE 15 H -0.41 -0.04 -0.12 -0.55 8.34 7.22 2hbpA17 PHE 15 HA 0.03 0.23 0.74 -0.75 4.62 4.85 2hbpA17 PHE 15 HB2 0.03 0.05 -0.10 -0.04 3.15 3.09 2hbpA17 PHE 15 HB3 0.02 0.12 -0.12 -0.04 3.06 3.03 2hbpA17 PHE 15 HD2 0.03 0.05 -0.24 -0.04 7.28 7.08 2hbpA17 PHE 15 HE2 0.02 0.02 -0.08 -0.04 7.38 7.31 2hbpA17 PHE 15 HZ 0.02 0.01 -0.02 -0.04 7.32 7.30 2hbpA17 LYS 16 H 0.14 0.26 0.11 -0.55 8.42 8.37 2hbpA17 LYS 16 HA 0.14 0.31 1.03 -0.75 4.32 5.04 2hbpA17 LYS 16 HB2 0.07 -0.00 0.10 -0.04 1.87 1.99 2hbpA17 LYS 16 HB3 0.07 0.03 -0.01 -0.04 1.79 1.84 2hbpA17 LYS 16 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 2hbpA17 LYS 16 HG3 0.03 0.01 -0.15 -0.04 1.46 1.32 2hbpA17 LYS 16 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2hbpA17 LYS 16 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.59 2hbpA17 LYS 16 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2hbpA17 LYS 16 HE3 0.01 0.06 -0.04 -0.04 2.99 2.98 2hbpA17 VAL 17 H 0.23 0.81 0.25 -0.55 8.24 8.98 2hbpA17 VAL 17 HA 0.11 0.16 0.98 -0.75 4.13 4.63 2hbpA17 VAL 17 HB 0.07 0.04 -0.23 -0.04 2.12 1.96 2hbpA17 VAL 17 HG13 0.06 0.00 -0.21 -0.04 0.97 0.79 2hbpA17 VAL 17 HG23 0.27 -0.02 -0.21 -0.04 0.95 0.96 2hbpA17 ASP 18 H 0.08 0.16 0.14 -0.55 8.40 8.24 2hbpA17 ASP 18 HA 0.20 0.37 0.57 -0.75 4.63 5.01 2hbpA17 ASP 18 HB2 0.07 0.04 -0.07 -0.04 2.71 2.71 2hbpA17 ASP 18 HB3 0.07 0.06 -0.02 -0.04 2.70 2.76 2hbpA17 ALA 19 H 0.38 0.90 0.44 -0.55 8.40 9.57 2hbpA17 ALA 19 HA 0.03 0.10 0.56 -0.75 4.34 4.27 2hbpA17 ALA 19 HB3 -0.28 -0.00 -0.32 -0.04 1.41 0.76 2hbpA17 GLU 20 H 0.06 0.38 0.05 -0.55 8.60 8.55 2hbpA17 GLU 20 HA 0.44 0.17 0.90 -0.75 4.29 5.05 2hbpA17 GLU 20 HB2 0.17 -0.04 0.03 -0.04 2.09 2.20 2hbpA17 GLU 20 HB3 0.17 0.01 0.15 -0.04 1.99 2.28 2hbpA17 GLU 20 HG2 0.18 0.17 -0.15 -0.04 2.34 2.51 2hbpA17 GLU 20 HG3 0.24 -0.01 -0.06 -0.04 2.34 2.47 2hbpA17 PHE 21 H 0.62 0.19 0.05 -0.55 8.34 8.65 2hbpA17 PHE 21 HA -0.09 0.11 0.58 -0.75 4.62 4.47 2hbpA17 PHE 21 HB2 0.07 -0.04 -0.00 -0.04 3.15 3.13 2hbpA17 PHE 21 HB3 0.38 0.04 0.11 -0.04 3.06 3.54 2hbpA17 PHE 21 HD2 -0.01 0.00 -0.11 -0.04 7.28 7.12 2hbpA17 PHE 21 HE2 -0.03 0.02 -0.30 -0.04 7.38 7.03 2hbpA17 PHE 21 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.18 2hbpA17 ILE 22 H -0.33 0.61 0.41 -0.55 8.25 8.39 2hbpA17 ILE 22 HA -0.33 0.21 0.88 -0.75 4.18 4.19 2hbpA17 ILE 22 HB -0.14 -0.02 -0.03 -0.04 1.89 1.66 2hbpA17 ILE 22 HG12 -0.03 0.04 -0.08 -0.04 1.49 1.38 2hbpA17 ILE 22 HG13 -0.08 0.26 0.00 -0.04 1.21 1.35 2hbpA17 ILE 22 HG23 -0.11 0.00 -0.01 -0.04 0.93 0.77 2hbpA17 ILE 22 HD13 -0.03 -0.02 -0.23 -0.04 0.88 0.56 2hbpA17 GLY 23 H -0.48 0.23 0.27 -0.55 8.43 7.90 2hbpA17 GLY 23 HA2 -0.38 0.14 0.56 -0.51 4.01 3.82 2hbpA17 GLY 23 HA3 -0.19 0.07 0.28 -0.51 4.01 3.66 2hbpA17 CYS 24 H 0.13 0.25 0.12 -0.55 8.50 8.46 2hbpA17 CYS 24 HA -0.13 0.23 1.19 -0.75 4.58 5.11 2hbpA17 CYS 24 HB2 0.23 -0.03 -0.02 -0.04 2.97 3.10 2hbpA17 CYS 24 HB3 0.08 0.00 0.12 -0.04 2.97 3.13 2hbpA17 ALA 25 H -0.27 0.56 0.22 -0.55 8.40 8.36 2hbpA17 ALA 25 HA -0.08 0.16 0.92 -0.75 4.34 4.59 2hbpA17 ALA 25 HB3 -0.06 0.03 -0.11 -0.04 1.41 1.23 2hbpA17 LYS 26 H -0.02 0.25 0.15 -0.55 8.42 8.24 2hbpA17 LYS 26 HA 0.02 0.09 0.33 -0.75 4.32 4.00 2hbpA17 LYS 26 HB2 0.03 0.17 -0.10 -0.04 1.87 1.93 2hbpA17 LYS 26 HB3 0.03 0.03 0.19 -0.04 1.79 2.00 2hbpA17 LYS 26 HG2 0.03 0.04 -0.03 -0.04 1.46 1.46 2hbpA17 LYS 26 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 2hbpA17 LYS 26 HD2 0.01 -0.15 -0.13 -0.04 1.69 1.38 2hbpA17 LYS 26 HD3 0.06 0.05 -0.27 -0.04 1.68 1.48 2hbpA17 LYS 26 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 2hbpA17 LYS 26 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 2hbpA17 GLY 27 H -0.03 0.04 -0.63 -0.55 8.43 7.26 2hbpA17 GLY 27 HA2 -0.01 0.02 0.21 -0.51 4.01 3.73 2hbpA17 GLY 27 HA3 0.15 0.21 0.73 -0.51 4.01 4.60 2hbpA17 LYS 28 H -0.05 0.51 -0.27 -0.55 8.42 8.05 2hbpA17 LYS 28 HA -0.05 -0.12 0.92 -0.75 4.32 4.31 2hbpA17 LYS 28 HB2 0.02 0.11 -0.08 -0.04 1.87 1.88 2hbpA17 LYS 28 HB3 0.03 -0.03 -0.28 -0.04 1.79 1.46 2hbpA17 LYS 28 HG2 0.03 -0.08 -0.17 -0.04 1.46 1.19 2hbpA17 LYS 28 HG3 0.03 0.09 -0.17 -0.04 1.46 1.37 2hbpA17 LYS 28 HD2 0.06 0.03 -0.10 -0.04 1.69 1.64 2hbpA17 LYS 28 HD3 0.04 -0.00 -0.19 -0.04 1.68 1.49 2hbpA17 LYS 28 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2hbpA17 LYS 28 HE3 0.04 0.04 -0.05 -0.04 2.99 2.97 2hbpA17 ILE 29 H -0.04 0.72 0.13 -0.55 8.25 8.51 2hbpA17 ILE 29 HA -0.05 0.15 1.02 -0.75 4.18 4.56 2hbpA17 ILE 29 HB -0.11 0.06 0.09 -0.04 1.89 1.90 2hbpA17 ILE 29 HG12 -0.08 0.02 -0.15 -0.04 1.49 1.24 2hbpA17 ILE 29 HG13 -0.12 -0.11 -0.25 -0.04 1.21 0.69 2hbpA17 ILE 29 HG23 0.06 -0.00 -0.25 -0.04 0.93 0.70 2hbpA17 ILE 29 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 2hbpA17 HIS 30 H -0.18 0.81 0.37 -0.55 8.41 8.86 2hbpA17 HIS 30 HA -0.07 0.19 0.99 -0.75 4.63 4.98 2hbpA17 HIS 30 HB2 -0.13 -0.15 0.27 -0.04 3.26 3.21 2hbpA17 HIS 30 HB3 -0.08 0.05 0.08 -0.04 3.20 3.20 2hbpA17 HIS 30 HD2 -0.04 -0.06 -0.22 -0.04 6.97 6.61 2hbpA17 HIS 30 HE1 -0.03 -0.00 -0.10 -0.04 7.75 7.56 2hbpA17 LEU 31 H -0.02 0.78 0.38 -0.55 8.37 8.96 2hbpA17 LEU 31 HA -0.09 0.31 1.01 -0.75 4.35 4.83 2hbpA17 LEU 31 HB2 -0.18 -0.05 -0.04 -0.04 1.64 1.33 2hbpA17 LEU 31 HB3 -0.26 -0.07 -0.20 -0.04 1.64 1.06 2hbpA17 LEU 31 HG -0.28 0.02 -0.60 -0.04 1.64 0.73 2hbpA17 LEU 31 HD13 -0.58 -0.01 -0.20 -0.04 0.93 0.10 2hbpA17 LEU 31 HD23 -0.85 0.01 -0.37 -0.04 0.89 -0.36 2hbpA17 HIS 32 H 0.06 0.78 0.32 -0.55 8.41 9.02 2hbpA17 HIS 32 HA -0.04 0.21 1.06 -0.75 4.63 5.10 2hbpA17 HIS 32 HB2 -0.03 -0.01 0.03 -0.04 3.26 3.20 2hbpA17 HIS 32 HB3 -0.01 -0.02 0.21 -0.04 3.20 3.34 2hbpA17 HIS 32 HD2 -0.03 0.01 -0.16 -0.04 6.97 6.75 2hbpA17 HIS 32 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2hbpA17 LYS 33 H -0.12 0.88 0.26 -0.55 8.42 8.89 2hbpA17 LYS 33 HA -0.05 0.15 0.54 -0.75 4.32 4.20 2hbpA17 LYS 33 HB2 -0.10 -0.13 0.15 -0.04 1.87 1.74 2hbpA17 LYS 33 HB3 -0.05 -0.08 0.23 -0.04 1.79 1.85 2hbpA17 LYS 33 HG2 -0.06 -0.02 -0.04 -0.04 1.46 1.29 2hbpA17 LYS 33 HG3 -0.06 0.14 -0.09 -0.04 1.46 1.41 2hbpA17 LYS 33 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.47 2hbpA17 LYS 33 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.52 2hbpA17 LYS 33 HE2 0.00 0.20 -0.03 -0.04 2.99 3.12 2hbpA17 LYS 33 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2hbpA17 ALA 34 H -0.03 0.35 0.06 -0.55 8.40 8.24 2hbpA17 ALA 34 HA -0.07 0.18 0.32 -0.75 4.34 4.02 2hbpA17 ALA 34 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2hbpA17 ASN 35 H -0.07 -0.01 -0.26 -0.55 8.53 7.64 2hbpA17 ASN 35 HA -0.03 0.20 0.68 -0.75 4.76 4.85 2hbpA17 ASN 35 HB2 -0.05 -0.12 0.06 -0.04 2.88 2.74 2hbpA17 ASN 35 HB3 -0.03 0.07 0.05 -0.04 2.79 2.84 2hbpA17 ASN 35 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 2hbpA17 ASN 35 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2hbpA17 GLY 36 H -0.20 0.25 -0.50 -0.55 8.43 7.43 2hbpA17 GLY 36 HA2 -0.29 0.09 0.24 -0.51 4.01 3.54 2hbpA17 GLY 36 HA3 -0.03 0.21 0.79 -0.51 4.01 4.47 2hbpA17 VAL 37 H -0.08 -0.06 -0.21 -0.55 8.24 7.34 2hbpA17 VAL 37 HA -0.00 0.11 0.45 -0.75 4.13 3.94 2hbpA17 VAL 37 HB -0.05 -0.10 0.03 -0.04 2.12 1.96 2hbpA17 VAL 37 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.86 2hbpA17 VAL 37 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 2hbpA17 LYS 38 H 0.00 0.17 0.22 -0.55 8.42 8.26 2hbpA17 LYS 38 HA 0.04 0.25 1.22 -0.75 4.32 5.08 2hbpA17 LYS 38 HB2 0.08 0.05 0.06 -0.04 1.87 2.02 2hbpA17 LYS 38 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.88 2hbpA17 LYS 38 HG2 -0.06 -0.03 -0.21 -0.04 1.46 1.12 2hbpA17 LYS 38 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 2hbpA17 LYS 38 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.58 2hbpA17 LYS 38 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 2hbpA17 LYS 38 HE2 -0.19 -0.02 -0.07 -0.04 2.99 2.66 2hbpA17 LYS 38 HE3 -0.11 -0.03 -0.07 -0.04 2.99 2.74 2hbpA17 ILE 39 H -0.04 0.77 0.41 -0.55 8.25 8.84 2hbpA17 ILE 39 HA -0.06 0.22 0.93 -0.75 4.18 4.51 2hbpA17 ILE 39 HB -0.11 -0.03 0.03 -0.04 1.89 1.74 2hbpA17 ILE 39 HG12 -0.10 0.05 -0.03 -0.04 1.49 1.37 2hbpA17 ILE 39 HG13 -0.11 -0.03 -0.32 -0.04 1.21 0.72 2hbpA17 ILE 39 HG23 -0.08 0.01 -0.27 -0.04 0.93 0.55 2hbpA17 ILE 39 HD13 -0.12 -0.00 -0.18 -0.04 0.88 0.54 2hbpA17 ALA 40 H -0.06 0.21 0.08 -0.55 8.40 8.08 2hbpA17 ALA 40 HA 0.03 0.28 0.96 -0.75 4.34 4.85 2hbpA17 ALA 40 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2hbpA17 VAL 41 H -0.02 0.64 0.18 -0.55 8.24 8.49 2hbpA17 VAL 41 HA 0.03 0.17 0.96 -0.75 4.13 4.54 2hbpA17 VAL 41 HB -0.01 0.01 0.01 -0.04 2.12 2.09 2hbpA17 VAL 41 HG13 0.23 0.04 -0.16 -0.04 0.97 1.05 2hbpA17 VAL 41 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 2hbpA17 ALA 42 H 0.06 0.19 0.15 -0.55 8.40 8.26 2hbpA17 ALA 42 HA 0.00 0.02 0.58 -0.75 4.34 4.19 2hbpA17 ALA 42 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 2hbpA17 ALA 43 H -0.12 0.64 0.45 -0.55 8.40 8.82 2hbpA17 ALA 43 HA -0.04 0.04 0.25 -0.75 4.34 3.84 2hbpA17 ALA 43 HB3 -0.59 0.01 0.00 -0.04 1.41 0.80 2hbpA17 ASP 44 H 0.10 -0.07 -0.74 -0.55 8.40 7.15 2hbpA17 ASP 44 HA 0.26 0.39 0.74 -0.75 4.63 5.26 2hbpA17 ASP 44 HB2 0.33 0.02 0.06 -0.04 2.71 3.09 2hbpA17 ASP 44 HB3 0.16 -0.10 0.08 -0.04 2.70 2.80 2hbpA17 LYS 45 H 0.09 0.11 -0.06 -0.55 8.42 8.01 2hbpA17 LYS 45 HA 0.05 0.17 0.50 -0.75 4.32 4.28 2hbpA17 LYS 45 HB2 0.06 -0.07 0.25 -0.04 1.87 2.06 2hbpA17 LYS 45 HB3 0.07 0.03 0.11 -0.04 1.79 1.97 2hbpA17 LYS 45 HG2 0.10 0.03 0.11 -0.04 1.46 1.66 2hbpA17 LYS 45 HG3 0.14 -0.02 -0.11 -0.04 1.46 1.43 2hbpA17 LYS 45 HD2 0.11 0.05 0.08 -0.04 1.69 1.88 2hbpA17 LYS 45 HD3 0.13 -0.08 0.10 -0.04 1.68 1.79 2hbpA17 LYS 45 HE2 0.26 0.05 0.04 -0.04 2.99 3.30 2hbpA17 LYS 45 HE3 0.48 -0.03 0.03 -0.04 2.99 3.43 2hbpA17 LEU 46 H 0.08 0.32 -0.94 -0.55 8.37 7.28 2hbpA17 LEU 46 HA 0.03 0.01 0.92 -0.75 4.35 4.55 2hbpA17 LEU 46 HB2 0.11 0.08 -0.17 -0.04 1.64 1.62 2hbpA17 LEU 46 HB3 0.14 0.09 -0.17 -0.04 1.64 1.65 2hbpA17 LEU 46 HG 0.28 -0.01 0.09 -0.04 1.64 1.96 2hbpA17 LEU 46 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.91 2hbpA17 LEU 46 HD23 0.28 -0.00 -0.16 -0.04 0.89 0.97 2hbpA17 SER 47 H 0.07 0.72 0.28 -0.55 8.46 8.98 2hbpA17 SER 47 HA 0.01 0.13 0.50 -0.75 4.49 4.38 2hbpA17 SER 47 HB2 -0.00 0.14 -0.04 -0.04 3.95 4.01 2hbpA17 SER 47 HB3 0.04 -0.07 0.24 -0.04 3.93 4.10 2hbpA17 ASN 48 H 0.02 0.25 0.22 -0.55 8.53 8.48 2hbpA17 ASN 48 HA 0.06 0.17 0.27 -0.75 4.76 4.50 2hbpA17 ASN 48 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 2hbpA17 ASN 48 HB3 0.04 0.02 0.11 -0.04 2.79 2.91 2hbpA17 ASN 48 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 2hbpA17 ASN 48 HD22 0.02 0.10 -0.06 -0.04 7.74 7.75 2hbpA17 GLU 49 H -0.00 0.08 -0.27 -0.55 8.60 7.86 2hbpA17 GLU 49 HA -0.02 0.14 0.51 -0.75 4.29 4.17 2hbpA17 GLU 49 HB2 -0.05 -0.08 0.06 -0.04 2.09 1.98 2hbpA17 GLU 49 HB3 -0.08 0.09 -0.02 -0.04 1.99 1.95 2hbpA17 GLU 49 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.24 2hbpA17 GLU 49 HG3 -0.04 0.06 0.02 -0.04 2.34 2.34 2hbpA17 ASP 50 H -0.02 0.16 -0.22 -0.55 8.40 7.77 2hbpA17 ASP 50 HA -0.25 0.10 0.37 -0.75 4.63 4.10 2hbpA17 ASP 50 HB2 0.13 0.22 0.21 -0.04 2.71 3.23 2hbpA17 ASP 50 HB3 0.20 0.00 0.03 -0.04 2.70 2.90 2hbpA17 LEU 51 H 0.07 0.36 -0.27 -0.55 8.37 7.98 2hbpA17 LEU 51 HA 0.10 0.04 0.49 -0.75 4.35 4.23 2hbpA17 LEU 51 HB2 0.08 0.04 0.07 -0.04 1.64 1.79 2hbpA17 LEU 51 HB3 0.08 -0.08 -0.06 -0.04 1.64 1.54 2hbpA17 LEU 51 HG 0.11 0.14 -0.00 -0.04 1.64 1.85 2hbpA17 LEU 51 HD13 0.10 -0.07 -0.09 -0.04 0.93 0.84 2hbpA17 LEU 51 HD23 0.10 0.05 -0.34 -0.04 0.89 0.66 2hbpA17 ALA 52 H 0.03 0.55 -0.23 -0.55 8.40 8.21 2hbpA17 ALA 52 HA 0.02 -0.05 0.38 -0.75 4.34 3.94 2hbpA17 ALA 52 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2hbpA17 TYR 53 H 0.06 0.30 -0.47 -0.55 8.29 7.63 2hbpA17 TYR 53 HA -0.09 0.11 0.56 -0.75 4.56 4.39 2hbpA17 TYR 53 HB2 -0.20 0.01 0.06 -0.04 3.06 2.89 2hbpA17 TYR 53 HB3 -0.31 0.07 0.21 -0.04 2.98 2.91 2hbpA17 TYR 53 HD2 -0.51 0.01 0.01 -0.04 7.15 6.61 2hbpA17 TYR 53 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 2hbpA17 VAL 54 H -0.02 0.59 -0.01 -0.55 8.24 8.25 2hbpA17 VAL 54 HA -0.50 0.08 0.30 -0.75 4.13 3.26 2hbpA17 VAL 54 HB 0.40 0.00 0.07 -0.04 2.12 2.55 2hbpA17 VAL 54 HG13 0.06 0.10 0.13 -0.04 0.97 1.21 2hbpA17 VAL 54 HG23 -1.08 -0.01 -0.12 -0.04 0.95 -0.31 2hbpA17 GLU 55 H -0.09 0.66 -0.14 -0.55 8.60 8.48 2hbpA17 GLU 55 HA -0.04 -0.04 0.44 -0.75 4.29 3.89 2hbpA17 GLU 55 HB2 0.04 0.32 -0.14 -0.04 2.09 2.27 2hbpA17 GLU 55 HB3 0.02 -0.12 -0.00 -0.04 1.99 1.85 2hbpA17 GLU 55 HG2 0.01 0.21 0.10 -0.04 2.34 2.62 2hbpA17 GLU 55 HG3 -0.02 0.27 -0.04 -0.04 2.34 2.51 2hbpA17 LYS 56 H -0.14 0.21 -0.71 -0.55 8.42 7.23 2hbpA17 LYS 56 HA -0.07 0.00 0.60 -0.75 4.32 4.09 2hbpA17 LYS 56 HB2 -0.11 0.18 0.22 -0.04 1.87 2.12 2hbpA17 LYS 56 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.67 2hbpA17 LYS 56 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2hbpA17 LYS 56 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.41 2hbpA17 LYS 56 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 2hbpA17 LYS 56 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 2hbpA17 LYS 56 HE2 -0.05 0.00 0.11 -0.04 2.99 3.01 2hbpA17 LYS 56 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2hbpA17 ILE 57 H -0.28 0.25 -0.13 -0.55 8.25 7.54 2hbpA17 ILE 57 HA -0.09 0.06 0.55 -0.75 4.18 3.95 2hbpA17 ILE 57 HB -0.25 0.10 0.15 -0.04 1.89 1.85 2hbpA17 ILE 57 HG12 -0.37 0.02 0.02 -0.04 1.49 1.13 2hbpA17 ILE 57 HG13 -0.72 0.18 0.01 -0.04 1.21 0.64 2hbpA17 ILE 57 HG23 0.28 -0.01 -0.05 -0.04 0.93 1.11 2hbpA17 ILE 57 HD13 -0.18 -0.03 -0.01 -0.04 0.88 0.61 2hbpA17 THR 58 H -0.11 0.29 -0.28 -0.55 8.28 7.62 2hbpA17 THR 58 HA 0.07 0.12 0.44 -0.75 4.39 4.27 2hbpA17 THR 58 HB 0.31 -0.05 -0.01 -0.04 4.32 4.53 2hbpA17 THR 58 HG23 0.23 -0.00 -0.03 -0.04 1.22 1.38 2hbpA17 GLY 59 H -0.10 0.61 0.05 -0.55 8.43 8.45 2hbpA17 GLY 59 HA2 -0.14 0.03 0.37 -0.51 4.01 3.76 2hbpA17 GLY 59 HA3 -0.30 0.16 0.87 -0.51 4.01 4.23 2hbpA17 PHE 60 H -0.11 -0.04 0.02 -0.55 8.34 7.66 2hbpA17 PHE 60 HA 0.01 0.17 0.69 -0.75 4.62 4.74 2hbpA17 PHE 60 HB2 -0.00 -0.04 0.01 -0.04 3.15 3.07 2hbpA17 PHE 60 HB3 0.03 -0.07 0.14 -0.04 3.06 3.12 2hbpA17 PHE 60 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 2hbpA17 PHE 60 HE2 0.03 0.01 -0.03 -0.04 7.38 7.36 2hbpA17 PHE 60 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2hbpA17 SER 61 H 0.22 0.20 0.15 -0.55 8.46 8.48 2hbpA17 SER 61 HA 0.08 0.21 0.87 -0.75 4.49 4.89 2hbpA17 SER 61 HB2 0.06 0.17 -0.10 -0.04 3.95 4.04 2hbpA17 SER 61 HB3 0.08 -0.02 0.13 -0.04 3.93 4.08 2hbpA17 LEU 62 H 0.09 0.29 0.01 -0.55 8.37 8.20 2hbpA17 LEU 62 HA 0.39 0.20 0.68 -0.75 4.35 4.86 2hbpA17 LEU 62 HB2 0.09 0.01 -0.05 -0.04 1.64 1.66 2hbpA17 LEU 62 HB3 0.18 0.05 0.10 -0.04 1.64 1.93 2hbpA17 LEU 62 HG -0.00 0.05 -0.04 -0.04 1.64 1.61 2hbpA17 LEU 62 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.71 2hbpA17 LEU 62 HD23 -0.02 -0.01 -0.32 -0.04 0.89 0.49 2hbpA17 GLU 63 H 0.10 0.11 -0.65 -0.55 8.60 7.61 2hbpA17 GLU 63 HA 0.05 0.06 0.38 -0.75 4.29 4.03 2hbpA17 GLU 63 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 2hbpA17 GLU 63 HB3 0.02 0.06 -0.00 -0.04 1.99 2.02 2hbpA17 GLU 63 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 2hbpA17 GLU 63 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 2hbpA17 LYS 64 H 0.00 0.15 -0.21 -0.55 8.42 7.80 2hbpA17 LYS 64 HA -0.09 0.14 0.34 -0.75 4.32 3.96 2hbpA17 LYS 64 HB2 -0.28 0.05 0.08 -0.04 1.87 1.67 2hbpA17 LYS 64 HB3 -0.13 0.00 0.07 -0.04 1.79 1.70 2hbpA17 LYS 64 HG2 -0.11 -0.08 0.01 -0.04 1.46 1.23 2hbpA17 LYS 64 HG3 -0.92 0.03 -0.19 -0.04 1.46 0.34 2hbpA17 LYS 64 HD2 -0.24 0.02 -0.02 -0.04 1.69 1.41 2hbpA17 LYS 64 HD3 -0.09 0.00 0.02 -0.04 1.68 1.57 2hbpA17 LYS 64 HE2 0.08 0.07 0.04 -0.04 2.99 3.15 2hbpA17 LYS 64 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.86 2hbpA17 PHE 65 H 0.13 0.25 -0.74 -0.55 8.34 7.42 2hbpA17 PHE 65 HA 0.01 0.12 0.75 -0.75 4.62 4.75 2hbpA17 PHE 65 HB2 0.02 0.06 0.05 -0.04 3.15 3.24 2hbpA17 PHE 65 HB3 0.02 0.19 -0.14 -0.04 3.06 3.09 2hbpA17 PHE 65 HD2 0.01 -0.08 -0.08 -0.04 7.28 7.09 2hbpA17 PHE 65 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 2hbpA17 PHE 65 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.16 2hbpA17 LYS 66 H 0.07 0.35 -0.22 -0.55 8.42 8.07 2hbpA17 LYS 66 HA 0.08 0.13 0.82 -0.75 4.32 4.60 2hbpA17 LYS 66 HB2 0.04 0.19 0.22 -0.04 1.87 2.28 2hbpA17 LYS 66 HB3 0.04 -0.16 0.10 -0.04 1.79 1.73 2hbpA17 LYS 66 HG2 0.07 -0.08 0.01 -0.04 1.46 1.42 2hbpA17 LYS 66 HG3 0.11 0.37 -0.05 -0.04 1.46 1.85 2hbpA17 LYS 66 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 2hbpA17 LYS 66 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 2hbpA17 LYS 66 HE2 0.05 0.05 -0.16 -0.04 2.99 2.89 2hbpA17 LYS 66 HE3 0.08 -0.16 -0.66 -0.04 2.99 2.21 2hbpA17 ALA 67 H 0.04 0.14 0.17 -0.55 8.40 8.20 2hbpA17 ALA 67 HA 0.01 0.22 0.69 -0.75 4.34 4.51 2hbpA17 ALA 67 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 2hbpA17 ASN 68 H 0.02 0.04 -0.81 -0.55 8.53 7.24 2hbpA17 ASN 68 HA 0.01 0.23 0.61 -0.75 4.76 4.84 2hbpA17 ASN 68 HB2 0.01 -0.06 -0.03 -0.04 2.88 2.76 2hbpA17 ASN 68 HB3 0.01 0.02 0.02 -0.04 2.79 2.80 2hbpA17 ASN 68 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 2hbpA17 ASN 68 HD22 0.00 0.01 0.00 -0.04 7.74 7.72