============================================================================= 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 -4.016 0.938 2.127 -99.200 -91.000 TRP6 6 1.020 -2.398 -0.758 1.864 -99.200 -91.000 PHE 13 1.000 -0.792 9.981 -2.671 -99.200 -91.000 PHE 19 1.000 -1.923 -6.180 -2.458 -99.200 -91.000 HIS 28 0.900 -3.389 -2.970 -9.991 -99.200 -91.000 HIS 30 0.900 -13.149 -2.667 -3.485 -99.200 -91.000 TYR 51 0.840 -1.404 -4.628 5.819 -99.200 -91.000 PHE 58 1.000 4.966 -11.245 -5.244 -99.200 -91.000 PHE 63 1.000 9.305 -1.204 -5.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hbpA16 LYS 3 H 0.07 0.18 0.10 -0.55 8.42 8.22 2hbpA16 LYS 3 HA 0.07 -0.12 0.22 -0.75 4.32 3.74 2hbpA16 LYS 3 HB2 0.13 -0.01 0.03 -0.04 1.87 1.98 2hbpA16 LYS 3 HB3 0.15 0.03 -0.02 -0.04 1.79 1.90 2hbpA16 LYS 3 HG2 0.08 -0.02 0.04 -0.04 1.46 1.51 2hbpA16 LYS 3 HG3 0.07 0.01 0.04 -0.04 1.46 1.53 2hbpA16 LYS 3 HD2 0.10 0.01 0.00 -0.04 1.69 1.76 2hbpA16 LYS 3 HD3 0.19 -0.02 -0.01 -0.04 1.68 1.80 2hbpA16 LYS 3 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 2hbpA16 LYS 3 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2hbpA16 LYS 4 H 0.07 0.08 0.08 -0.55 8.42 8.09 2hbpA16 LYS 4 HA 0.09 0.16 0.75 -0.75 4.32 4.57 2hbpA16 LYS 4 HB2 0.05 -0.03 0.14 -0.04 1.87 2.00 2hbpA16 LYS 4 HB3 0.05 -0.01 0.06 -0.04 1.79 1.84 2hbpA16 LYS 4 HG2 0.03 -0.09 0.06 -0.04 1.46 1.42 2hbpA16 LYS 4 HG3 0.04 0.24 -0.20 -0.04 1.46 1.50 2hbpA16 LYS 4 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 2hbpA16 LYS 4 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2hbpA16 LYS 4 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 2hbpA16 LYS 4 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2hbpA16 SER 5 H 0.10 0.09 0.10 -0.55 8.46 8.20 2hbpA16 SER 5 HA 0.20 0.08 0.16 -0.75 4.49 4.18 2hbpA16 SER 5 HB2 0.10 0.09 -0.02 -0.04 3.95 4.08 2hbpA16 SER 5 HB3 0.07 -0.01 0.01 -0.04 3.93 3.96 2hbpA16 ARG 6 H 0.26 0.69 0.31 -0.55 8.46 9.16 2hbpA16 ARG 6 HA -0.01 0.18 0.85 -0.75 4.34 4.61 2hbpA16 ARG 6 HB2 -0.29 -0.13 0.12 -0.04 1.90 1.56 2hbpA16 ARG 6 HB3 -0.10 0.13 -0.13 -0.04 1.80 1.65 2hbpA16 ARG 6 HG2 0.14 0.16 0.18 -0.04 1.67 2.11 2hbpA16 ARG 6 HG3 -0.90 -0.06 -0.18 -0.04 1.67 0.49 2hbpA16 ARG 6 HD2 -0.16 -0.08 -0.01 -0.04 3.22 2.93 2hbpA16 ARG 6 HD3 -0.64 -0.02 -0.04 -0.04 3.22 2.47 2hbpA16 LEU 7 H -0.17 0.19 0.12 -0.55 8.37 7.96 2hbpA16 LEU 7 HA 0.09 0.26 0.64 -0.75 4.35 4.59 2hbpA16 LEU 7 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 2hbpA16 LEU 7 HB3 -0.07 0.00 0.16 -0.04 1.64 1.69 2hbpA16 LEU 7 HG -0.00 0.02 -0.08 -0.04 1.64 1.54 2hbpA16 LEU 7 HD13 0.03 0.03 -0.28 -0.04 0.93 0.67 2hbpA16 LEU 7 HD23 0.05 0.02 -0.28 -0.04 0.89 0.64 2hbpA16 TRP 8 H 0.41 0.82 0.42 -0.55 7.97 9.06 2hbpA16 TRP 8 HA 0.00 0.11 0.74 -0.75 4.62 4.72 2hbpA16 TRP 8 HB2 0.07 -0.02 0.01 -0.04 3.23 3.25 2hbpA16 TRP 8 HB3 0.06 -0.03 -0.04 -0.04 3.23 3.18 2hbpA16 TRP 8 HD1 0.04 0.23 0.05 -0.04 7.22 7.50 2hbpA16 TRP 8 HE1 0.09 0.47 -0.17 -0.04 10.20 10.56 2hbpA16 TRP 8 HE3 0.07 -0.04 -0.06 -0.04 7.59 7.52 2hbpA16 TRP 8 HZ2 0.30 -0.12 -0.05 -0.04 7.44 7.54 2hbpA16 TRP 8 HZ3 0.14 0.06 -0.06 -0.04 7.13 7.23 2hbpA16 TRP 8 HH2 0.27 0.00 -0.05 -0.04 7.19 7.38 2hbpA16 VAL 9 H 0.20 0.16 0.20 -0.55 8.24 8.24 2hbpA16 VAL 9 HA 0.18 0.40 0.82 -0.75 4.13 4.78 2hbpA16 VAL 9 HB 0.05 -0.10 0.06 -0.04 2.12 2.10 2hbpA16 VAL 9 HG13 0.07 0.11 -0.00 -0.04 0.97 1.11 2hbpA16 VAL 9 HG23 0.05 0.02 -0.21 -0.04 0.95 0.76 2hbpA16 ASP 10 H 0.19 0.35 0.20 -0.55 8.40 8.59 2hbpA16 ASP 10 HA 0.05 0.01 0.88 -0.75 4.63 4.82 2hbpA16 ASP 10 HB2 -0.13 0.34 0.17 -0.04 2.71 3.05 2hbpA16 ASP 10 HB3 0.04 -0.04 0.12 -0.04 2.70 2.78 2hbpA16 ARG 11 H 0.01 0.89 0.19 -0.55 8.46 8.99 2hbpA16 ARG 11 HA 0.03 0.03 0.29 -0.75 4.34 3.94 2hbpA16 ARG 11 HB2 0.02 0.20 -0.01 -0.04 1.90 2.07 2hbpA16 ARG 11 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 2hbpA16 ARG 11 HG2 0.02 -0.04 -0.07 -0.04 1.67 1.53 2hbpA16 ARG 11 HG3 0.02 -0.00 -0.23 -0.04 1.67 1.42 2hbpA16 ARG 11 HD2 0.03 0.07 -0.10 -0.04 3.22 3.17 2hbpA16 ARG 11 HD3 0.02 0.31 -0.12 -0.04 3.22 3.39 2hbpA16 SER 12 H 0.03 0.05 -0.08 -0.55 8.46 7.91 2hbpA16 SER 12 HA 0.03 0.15 0.27 -0.75 4.49 4.19 2hbpA16 SER 12 HB2 0.07 -0.19 0.03 -0.04 3.95 3.83 2hbpA16 SER 12 HB3 0.04 0.09 0.08 -0.04 3.93 4.09 2hbpA16 GLY 13 H 0.07 -0.03 -0.43 -0.55 8.43 7.50 2hbpA16 GLY 13 HA2 0.06 0.09 0.23 -0.51 4.01 3.89 2hbpA16 GLY 13 HA3 0.05 0.24 0.77 -0.51 4.01 4.55 2hbpA16 THR 14 H 0.12 -0.15 -0.06 -0.55 8.28 7.65 2hbpA16 THR 14 HA 0.07 0.24 0.64 -0.75 4.39 4.58 2hbpA16 THR 14 HB 0.25 -0.09 0.03 -0.04 4.32 4.48 2hbpA16 THR 14 HG23 0.07 0.02 -0.03 -0.04 1.22 1.24 2hbpA16 PHE 15 H 0.33 -0.15 0.08 -0.55 8.34 8.04 2hbpA16 PHE 15 HA 0.03 0.16 0.61 -0.75 4.62 4.68 2hbpA16 PHE 15 HB2 0.04 -0.16 0.17 -0.04 3.15 3.16 2hbpA16 PHE 15 HB3 0.06 0.05 -0.14 -0.04 3.06 2.99 2hbpA16 PHE 15 HD2 0.03 -0.06 -0.10 -0.04 7.28 7.11 2hbpA16 PHE 15 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2hbpA16 PHE 15 HZ 0.01 0.04 -0.01 -0.04 7.32 7.31 2hbpA16 LYS 16 H -0.04 0.27 0.16 -0.55 8.42 8.26 2hbpA16 LYS 16 HA 0.14 0.55 0.55 -0.75 4.32 4.81 2hbpA16 LYS 16 HB2 0.05 -0.04 -0.03 -0.04 1.87 1.80 2hbpA16 LYS 16 HB3 0.06 0.10 0.04 -0.04 1.79 1.95 2hbpA16 LYS 16 HG2 0.01 0.01 -0.12 -0.04 1.46 1.31 2hbpA16 LYS 16 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.37 2hbpA16 LYS 16 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 2hbpA16 LYS 16 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.54 2hbpA16 LYS 16 HE2 0.04 -0.04 -0.19 -0.04 2.99 2.76 2hbpA16 LYS 16 HE3 0.04 0.01 -0.51 -0.04 2.99 2.49 2hbpA16 VAL 17 H 0.17 0.53 0.26 -0.55 8.24 8.65 2hbpA16 VAL 17 HA 0.05 0.12 0.78 -0.75 4.13 4.33 2hbpA16 VAL 17 HB 0.07 0.03 -0.20 -0.04 2.12 1.99 2hbpA16 VAL 17 HG13 -0.02 0.05 -0.03 -0.04 0.97 0.93 2hbpA16 VAL 17 HG23 0.15 -0.04 -0.22 -0.04 0.95 0.80 2hbpA16 ASP 18 H 0.06 0.15 0.16 -0.55 8.40 8.22 2hbpA16 ASP 18 HA 0.16 0.50 0.86 -0.75 4.63 5.40 2hbpA16 ASP 18 HB2 0.06 0.02 -0.04 -0.04 2.71 2.71 2hbpA16 ASP 18 HB3 0.05 0.05 -0.01 -0.04 2.70 2.75 2hbpA16 ALA 19 H 0.35 0.91 0.45 -0.55 8.40 9.57 2hbpA16 ALA 19 HA 0.09 0.19 0.49 -0.75 4.34 4.36 2hbpA16 ALA 19 HB3 -0.03 -0.01 -0.39 -0.04 1.41 0.94 2hbpA16 GLU 20 H 0.17 0.54 0.17 -0.55 8.60 8.93 2hbpA16 GLU 20 HA 0.54 0.17 0.88 -0.75 4.29 5.13 2hbpA16 GLU 20 HB2 0.23 -0.03 -0.01 -0.04 2.09 2.23 2hbpA16 GLU 20 HB3 0.22 0.07 -0.07 -0.04 1.99 2.17 2hbpA16 GLU 20 HG2 0.25 0.12 -0.49 -0.04 2.34 2.17 2hbpA16 GLU 20 HG3 0.19 0.11 -0.25 -0.04 2.34 2.36 2hbpA16 PHE 21 H 0.67 0.17 0.07 -0.55 8.34 8.70 2hbpA16 PHE 21 HA -0.06 0.08 0.54 -0.75 4.62 4.42 2hbpA16 PHE 21 HB2 0.22 -0.04 0.02 -0.04 3.15 3.31 2hbpA16 PHE 21 HB3 0.32 0.04 0.09 -0.04 3.06 3.46 2hbpA16 PHE 21 HD2 -0.02 0.01 -0.19 -0.04 7.28 7.04 2hbpA16 PHE 21 HE2 -0.01 0.03 -0.23 -0.04 7.38 7.14 2hbpA16 PHE 21 HZ 0.04 -0.08 -0.07 -0.04 7.32 7.17 2hbpA16 ILE 22 H -0.58 0.47 0.37 -0.55 8.25 7.96 2hbpA16 ILE 22 HA -0.19 0.23 0.95 -0.75 4.18 4.41 2hbpA16 ILE 22 HB -0.18 -0.02 0.01 -0.04 1.89 1.67 2hbpA16 ILE 22 HG12 -0.02 0.06 -0.15 -0.04 1.49 1.34 2hbpA16 ILE 22 HG13 -0.13 0.22 -0.05 -0.04 1.21 1.21 2hbpA16 ILE 22 HG23 -0.10 0.01 -0.02 -0.04 0.93 0.78 2hbpA16 ILE 22 HD13 -0.01 -0.01 -0.28 -0.04 0.88 0.53 2hbpA16 GLY 23 H -0.72 0.26 0.29 -0.55 8.43 7.72 2hbpA16 GLY 23 HA2 -0.41 0.13 0.61 -0.51 4.01 3.83 2hbpA16 GLY 23 HA3 -0.23 0.08 0.27 -0.51 4.01 3.62 2hbpA16 CYS 24 H 0.08 0.22 0.18 -0.55 8.50 8.43 2hbpA16 CYS 24 HA -0.18 0.07 1.10 -0.75 4.58 4.81 2hbpA16 CYS 24 HB2 -0.00 0.12 0.04 -0.04 2.97 3.09 2hbpA16 CYS 24 HB3 0.48 -0.03 0.00 -0.04 2.97 3.38 2hbpA16 ALA 25 H -0.27 0.67 0.07 -0.55 8.40 8.32 2hbpA16 ALA 25 HA -0.16 0.15 0.94 -0.75 4.34 4.52 2hbpA16 ALA 25 HB3 -0.20 0.02 -0.12 -0.04 1.41 1.07 2hbpA16 LYS 26 H -0.12 0.22 0.10 -0.55 8.42 8.07 2hbpA16 LYS 26 HA -0.05 0.07 0.34 -0.75 4.32 3.92 2hbpA16 LYS 26 HB2 -0.03 0.00 -0.09 -0.04 1.87 1.71 2hbpA16 LYS 26 HB3 -0.03 0.11 0.02 -0.04 1.79 1.85 2hbpA16 LYS 26 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 2hbpA16 LYS 26 HG3 0.01 0.01 0.09 -0.04 1.46 1.52 2hbpA16 LYS 26 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 2hbpA16 LYS 26 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 2hbpA16 LYS 26 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2hbpA16 LYS 26 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 2hbpA16 GLY 27 H -0.14 0.10 -0.14 -0.55 8.43 7.70 2hbpA16 GLY 27 HA2 -0.64 0.01 0.26 -0.51 4.01 3.13 2hbpA16 GLY 27 HA3 -0.22 0.15 0.45 -0.51 4.01 3.88 2hbpA16 LYS 28 H -0.17 0.36 -0.78 -0.55 8.42 7.28 2hbpA16 LYS 28 HA -0.18 -0.05 1.08 -0.75 4.32 4.42 2hbpA16 LYS 28 HB2 -0.09 0.17 -0.02 -0.04 1.87 1.89 2hbpA16 LYS 28 HB3 -0.06 -0.06 -0.13 -0.04 1.79 1.49 2hbpA16 LYS 28 HG2 -0.08 -0.13 -0.12 -0.04 1.46 1.08 2hbpA16 LYS 28 HG3 -0.07 0.22 -0.14 -0.04 1.46 1.43 2hbpA16 LYS 28 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.63 2hbpA16 LYS 28 HD3 -0.01 -0.04 -0.15 -0.04 1.68 1.43 2hbpA16 LYS 28 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 2hbpA16 LYS 28 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.97 2hbpA16 ILE 29 H -0.09 0.62 0.22 -0.55 8.25 8.45 2hbpA16 ILE 29 HA -0.09 0.09 1.02 -0.75 4.18 4.46 2hbpA16 ILE 29 HB -0.13 0.03 0.07 -0.04 1.89 1.82 2hbpA16 ILE 29 HG12 0.04 0.02 -0.20 -0.04 1.49 1.30 2hbpA16 ILE 29 HG13 -0.11 -0.14 -0.52 -0.04 1.21 0.40 2hbpA16 ILE 29 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.68 2hbpA16 ILE 29 HD13 -0.04 0.00 -0.17 -0.04 0.88 0.64 2hbpA16 HIS 30 H -0.27 0.68 0.41 -0.55 8.41 8.68 2hbpA16 HIS 30 HA -0.12 0.36 1.12 -0.75 4.63 5.24 2hbpA16 HIS 30 HB2 -0.21 -0.07 0.27 -0.04 3.26 3.22 2hbpA16 HIS 30 HB3 -0.12 0.00 0.06 -0.04 3.20 3.09 2hbpA16 HIS 30 HD2 -0.08 -0.01 -0.22 -0.04 6.97 6.62 2hbpA16 HIS 30 HE1 -0.06 0.01 -0.12 -0.04 7.75 7.53 2hbpA16 LEU 31 H -0.04 0.54 0.38 -0.55 8.37 8.69 2hbpA16 LEU 31 HA -0.11 0.28 1.00 -0.75 4.35 4.76 2hbpA16 LEU 31 HB2 -0.17 -0.04 -0.03 -0.04 1.64 1.36 2hbpA16 LEU 31 HB3 -0.23 -0.03 -0.24 -0.04 1.64 1.10 2hbpA16 LEU 31 HG -0.34 -0.01 -0.56 -0.04 1.64 0.70 2hbpA16 LEU 31 HD13 -0.78 -0.00 -0.23 -0.04 0.93 -0.12 2hbpA16 LEU 31 HD23 -0.75 0.02 -0.35 -0.04 0.89 -0.23 2hbpA16 HIS 32 H 0.08 0.86 0.29 -0.55 8.41 9.10 2hbpA16 HIS 32 HA -0.03 0.21 0.91 -0.75 4.63 4.97 2hbpA16 HIS 32 HB2 -0.02 -0.01 0.00 -0.04 3.26 3.19 2hbpA16 HIS 32 HB3 0.02 -0.02 0.19 -0.04 3.20 3.36 2hbpA16 HIS 32 HD2 -0.02 -0.01 -0.27 -0.04 6.97 6.63 2hbpA16 HIS 32 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 2hbpA16 LYS 33 H -0.12 0.77 0.33 -0.55 8.42 8.86 2hbpA16 LYS 33 HA -0.04 0.25 0.69 -0.75 4.32 4.47 2hbpA16 LYS 33 HB2 -0.11 -0.20 0.15 -0.04 1.87 1.67 2hbpA16 LYS 33 HB3 -0.05 -0.03 0.22 -0.04 1.79 1.89 2hbpA16 LYS 33 HG2 -0.05 0.16 0.04 -0.04 1.46 1.57 2hbpA16 LYS 33 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2hbpA16 LYS 33 HD2 -0.01 0.08 -0.11 -0.04 1.69 1.61 2hbpA16 LYS 33 HD3 -0.03 -0.05 -0.13 -0.04 1.68 1.43 2hbpA16 LYS 33 HE2 -0.01 0.02 0.11 -0.04 2.99 3.07 2hbpA16 LYS 33 HE3 0.01 -0.10 -0.06 -0.04 2.99 2.79 2hbpA16 ALA 34 H -0.04 0.39 0.18 -0.55 8.40 8.39 2hbpA16 ALA 34 HA -0.08 0.15 0.45 -0.75 4.34 4.11 2hbpA16 ALA 34 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2hbpA16 ASN 35 H -0.08 -0.00 -0.31 -0.55 8.53 7.59 2hbpA16 ASN 35 HA -0.04 0.20 0.64 -0.75 4.76 4.81 2hbpA16 ASN 35 HB2 -0.03 -0.01 0.06 -0.04 2.88 2.86 2hbpA16 ASN 35 HB3 -0.05 -0.06 0.00 -0.04 2.79 2.64 2hbpA16 ASN 35 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 2hbpA16 ASN 35 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2hbpA16 GLY 36 H -0.23 0.32 -0.51 -0.55 8.43 7.47 2hbpA16 GLY 36 HA2 -0.21 0.07 0.20 -0.51 4.01 3.56 2hbpA16 GLY 36 HA3 -0.01 0.16 0.53 -0.51 4.01 4.18 2hbpA16 VAL 37 H -0.11 -0.07 -0.14 -0.55 8.24 7.37 2hbpA16 VAL 37 HA 0.01 0.23 0.89 -0.75 4.13 4.51 2hbpA16 VAL 37 HB -0.02 0.05 -0.07 -0.04 2.12 2.03 2hbpA16 VAL 37 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.73 2hbpA16 VAL 37 HG23 -0.02 0.06 0.07 -0.04 0.95 1.02 2hbpA16 LYS 38 H -0.00 0.16 0.20 -0.55 8.42 8.22 2hbpA16 LYS 38 HA 0.00 0.42 1.16 -0.75 4.32 5.14 2hbpA16 LYS 38 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.89 2hbpA16 LYS 38 HB3 -0.08 -0.00 -0.02 -0.04 1.79 1.65 2hbpA16 LYS 38 HG2 -0.05 -0.01 -0.06 -0.04 1.46 1.30 2hbpA16 LYS 38 HG3 0.03 0.02 -0.16 -0.04 1.46 1.31 2hbpA16 LYS 38 HD2 0.07 0.03 -0.11 -0.04 1.69 1.64 2hbpA16 LYS 38 HD3 0.18 -0.08 -0.42 -0.04 1.68 1.32 2hbpA16 LYS 38 HE2 0.04 0.10 0.01 -0.04 2.99 3.10 2hbpA16 LYS 38 HE3 0.00 -0.07 0.07 -0.04 2.99 2.95 2hbpA16 ILE 39 H -0.04 0.53 0.42 -0.55 8.25 8.61 2hbpA16 ILE 39 HA -0.03 0.20 0.89 -0.75 4.18 4.49 2hbpA16 ILE 39 HB -0.00 0.00 0.01 -0.04 1.89 1.86 2hbpA16 ILE 39 HG12 -0.06 0.07 0.03 -0.04 1.49 1.48 2hbpA16 ILE 39 HG13 -0.06 -0.04 -0.23 -0.04 1.21 0.83 2hbpA16 ILE 39 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.65 2hbpA16 ILE 39 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.63 2hbpA16 ALA 40 H 0.00 0.20 0.10 -0.55 8.40 8.16 2hbpA16 ALA 40 HA 0.06 0.33 1.04 -0.75 4.34 5.02 2hbpA16 ALA 40 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2hbpA16 VAL 41 H -0.03 0.73 0.21 -0.55 8.24 8.59 2hbpA16 VAL 41 HA -0.01 0.17 0.94 -0.75 4.13 4.48 2hbpA16 VAL 41 HB -0.11 0.01 0.01 -0.04 2.12 1.99 2hbpA16 VAL 41 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.65 2hbpA16 VAL 41 HG23 0.06 0.00 -0.22 -0.04 0.95 0.75 2hbpA16 ALA 42 H -0.09 0.19 0.14 -0.55 8.40 8.10 2hbpA16 ALA 42 HA -0.12 0.08 0.76 -0.75 4.34 4.31 2hbpA16 ALA 42 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 2hbpA16 ALA 43 H -0.25 0.63 0.43 -0.55 8.40 8.66 2hbpA16 ALA 43 HA -0.07 0.00 0.21 -0.75 4.34 3.73 2hbpA16 ALA 43 HB3 -0.37 0.02 0.03 -0.04 1.41 1.05 2hbpA16 ASP 44 H -0.08 -0.02 -0.79 -0.55 8.40 6.97 2hbpA16 ASP 44 HA 0.23 0.23 0.39 -0.75 4.63 4.72 2hbpA16 ASP 44 HB2 0.13 0.07 0.05 -0.04 2.71 2.92 2hbpA16 ASP 44 HB3 0.15 -0.01 0.06 -0.04 2.70 2.87 2hbpA16 LYS 45 H -0.05 0.18 -0.04 -0.55 8.42 7.96 2hbpA16 LYS 45 HA -0.01 0.26 0.80 -0.75 4.32 4.61 2hbpA16 LYS 45 HB2 -0.12 -0.12 0.22 -0.04 1.87 1.81 2hbpA16 LYS 45 HB3 -0.06 0.06 0.08 -0.04 1.79 1.82 2hbpA16 LYS 45 HG2 -0.18 0.02 0.06 -0.04 1.46 1.31 2hbpA16 LYS 45 HG3 -0.12 -0.02 0.11 -0.04 1.46 1.39 2hbpA16 LYS 45 HD2 -0.25 0.07 -0.33 -0.04 1.69 1.14 2hbpA16 LYS 45 HD3 -0.56 -0.09 -0.02 -0.04 1.68 0.97 2hbpA16 LYS 45 HE2 -0.23 0.11 0.11 -0.04 2.99 2.93 2hbpA16 LYS 45 HE3 -0.66 -0.04 -0.02 -0.04 2.99 2.22 2hbpA16 LEU 46 H -0.00 0.23 -0.71 -0.55 8.37 7.35 2hbpA16 LEU 46 HA 0.01 -0.03 0.51 -0.75 4.35 4.09 2hbpA16 LEU 46 HB2 0.00 0.02 -0.06 -0.04 1.64 1.56 2hbpA16 LEU 46 HB3 0.07 0.15 -0.08 -0.04 1.64 1.74 2hbpA16 LEU 46 HG 0.19 -0.03 0.09 -0.04 1.64 1.84 2hbpA16 LEU 46 HD13 0.13 -0.02 -0.21 -0.04 0.93 0.78 2hbpA16 LEU 46 HD23 0.19 -0.00 -0.18 -0.04 0.89 0.85 2hbpA16 SER 47 H 0.10 0.41 0.30 -0.55 8.46 8.72 2hbpA16 SER 47 HA 0.05 0.17 0.47 -0.75 4.49 4.42 2hbpA16 SER 47 HB2 0.06 0.20 -0.18 -0.04 3.95 3.98 2hbpA16 SER 47 HB3 0.06 -0.10 0.16 -0.04 3.93 4.02 2hbpA16 ASN 48 H 0.04 0.35 0.25 -0.55 8.53 8.63 2hbpA16 ASN 48 HA 0.06 0.04 0.39 -0.75 4.76 4.49 2hbpA16 ASN 48 HB2 0.03 0.29 0.27 -0.04 2.88 3.44 2hbpA16 ASN 48 HB3 0.03 -0.06 0.10 -0.04 2.79 2.82 2hbpA16 ASN 48 HD21 0.03 0.52 -0.47 -0.04 7.03 7.08 2hbpA16 ASN 48 HD22 0.03 -0.01 -0.29 -0.04 7.74 7.43 2hbpA16 GLU 49 H 0.03 0.15 -0.17 -0.55 8.60 8.06 2hbpA16 GLU 49 HA 0.03 0.10 0.29 -0.75 4.29 3.95 2hbpA16 GLU 49 HB2 -0.02 0.06 0.01 -0.04 2.09 2.10 2hbpA16 GLU 49 HB3 -0.00 0.06 0.07 -0.04 1.99 2.07 2hbpA16 GLU 49 HG2 0.00 -0.09 0.01 -0.04 2.34 2.22 2hbpA16 GLU 49 HG3 -0.04 0.03 -0.11 -0.04 2.34 2.18 2hbpA16 ASP 50 H 0.04 0.13 -0.40 -0.55 8.40 7.63 2hbpA16 ASP 50 HA -0.03 0.08 0.44 -0.75 4.63 4.36 2hbpA16 ASP 50 HB2 0.15 0.26 0.19 -0.04 2.71 3.27 2hbpA16 ASP 50 HB3 0.37 -0.03 0.03 -0.04 2.70 3.03 2hbpA16 LEU 51 H 0.11 0.53 -0.23 -0.55 8.37 8.23 2hbpA16 LEU 51 HA 0.14 0.01 0.49 -0.75 4.35 4.24 2hbpA16 LEU 51 HB2 0.10 0.17 0.09 -0.04 1.64 1.95 2hbpA16 LEU 51 HB3 0.11 -0.12 -0.09 -0.04 1.64 1.50 2hbpA16 LEU 51 HG 0.13 0.10 -0.08 -0.04 1.64 1.75 2hbpA16 LEU 51 HD13 0.08 -0.06 -0.09 -0.04 0.93 0.82 2hbpA16 LEU 51 HD23 0.09 0.10 -0.23 -0.04 0.89 0.81 2hbpA16 ALA 52 H 0.08 0.55 -0.08 -0.55 8.40 8.40 2hbpA16 ALA 52 HA 0.04 -0.02 0.27 -0.75 4.34 3.88 2hbpA16 ALA 52 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 2hbpA16 TYR 53 H 0.15 0.33 -0.59 -0.55 8.29 7.63 2hbpA16 TYR 53 HA -0.04 0.08 0.51 -0.75 4.56 4.36 2hbpA16 TYR 53 HB2 -0.10 0.03 0.09 -0.04 3.06 3.04 2hbpA16 TYR 53 HB3 -0.10 0.14 0.20 -0.04 2.98 3.19 2hbpA16 TYR 53 HD2 -0.12 0.02 -0.03 -0.04 7.15 6.98 2hbpA16 TYR 53 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.73 2hbpA16 VAL 54 H 0.16 0.54 0.02 -0.55 8.24 8.41 2hbpA16 VAL 54 HA -0.33 0.05 0.45 -0.75 4.13 3.55 2hbpA16 VAL 54 HB 0.23 -0.00 0.08 -0.04 2.12 2.39 2hbpA16 VAL 54 HG13 0.12 0.12 0.14 -0.04 0.97 1.31 2hbpA16 VAL 54 HG23 -0.68 -0.02 -0.08 -0.04 0.95 0.13 2hbpA16 GLU 55 H -0.02 0.81 -0.11 -0.55 8.60 8.74 2hbpA16 GLU 55 HA -0.02 0.07 0.57 -0.75 4.29 4.16 2hbpA16 GLU 55 HB2 -0.01 0.21 0.01 -0.04 2.09 2.27 2hbpA16 GLU 55 HB3 -0.00 -0.03 -0.05 -0.04 1.99 1.86 2hbpA16 GLU 55 HG2 0.06 0.00 0.20 -0.04 2.34 2.56 2hbpA16 GLU 55 HG3 0.05 0.47 -0.12 -0.04 2.34 2.70 2hbpA16 LYS 56 H -0.14 0.32 -0.61 -0.55 8.42 7.43 2hbpA16 LYS 56 HA -0.10 0.08 0.56 -0.75 4.32 4.10 2hbpA16 LYS 56 HB2 -0.22 0.21 0.20 -0.04 1.87 2.02 2hbpA16 LYS 56 HB3 -0.12 -0.05 0.03 -0.04 1.79 1.61 2hbpA16 LYS 56 HG2 -0.05 0.26 0.09 -0.04 1.46 1.72 2hbpA16 LYS 56 HG3 -0.04 -0.07 0.04 -0.04 1.46 1.35 2hbpA16 LYS 56 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 2hbpA16 LYS 56 HD3 -0.06 -0.00 0.02 -0.04 1.68 1.61 2hbpA16 LYS 56 HE2 -0.07 0.02 -0.47 -0.04 2.99 2.43 2hbpA16 LYS 56 HE3 -0.03 -0.04 -0.15 -0.04 2.99 2.73 2hbpA16 ILE 57 H -0.31 0.27 -0.05 -0.55 8.25 7.61 2hbpA16 ILE 57 HA -0.14 0.06 0.50 -0.75 4.18 3.84 2hbpA16 ILE 57 HB -0.47 0.05 0.13 -0.04 1.89 1.57 2hbpA16 ILE 57 HG12 -0.37 0.01 0.01 -0.04 1.49 1.10 2hbpA16 ILE 57 HG13 -0.60 0.21 0.09 -0.04 1.21 0.86 2hbpA16 ILE 57 HG23 0.14 -0.01 -0.06 -0.04 0.93 0.96 2hbpA16 ILE 57 HD13 -0.09 -0.03 -0.03 -0.04 0.88 0.69 2hbpA16 THR 58 H -0.17 0.32 -0.26 -0.55 8.28 7.62 2hbpA16 THR 58 HA -0.04 0.20 0.70 -0.75 4.39 4.50 2hbpA16 THR 58 HB 0.13 -0.04 -0.01 -0.04 4.32 4.36 2hbpA16 THR 58 HG23 0.17 -0.01 -0.08 -0.04 1.22 1.27 2hbpA16 GLY 59 H -0.14 0.32 0.10 -0.55 8.43 8.16 2hbpA16 GLY 59 HA2 -0.14 0.10 0.37 -0.51 4.01 3.83 2hbpA16 GLY 59 HA3 -0.29 0.18 0.90 -0.51 4.01 4.29 2hbpA16 PHE 60 H -0.14 0.02 -0.04 -0.55 8.34 7.62 2hbpA16 PHE 60 HA 0.01 0.14 0.65 -0.75 4.62 4.67 2hbpA16 PHE 60 HB2 0.01 -0.04 -0.00 -0.04 3.15 3.07 2hbpA16 PHE 60 HB3 0.04 0.00 -0.06 -0.04 3.06 3.00 2hbpA16 PHE 60 HD2 0.02 -0.03 -0.03 -0.04 7.28 7.20 2hbpA16 PHE 60 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 2hbpA16 PHE 60 HZ 0.02 0.02 -0.02 -0.04 7.32 7.31 2hbpA16 SER 61 H 0.18 0.20 0.14 -0.55 8.46 8.43 2hbpA16 SER 61 HA 0.08 0.11 0.48 -0.75 4.49 4.40 2hbpA16 SER 61 HB2 0.08 0.01 0.24 -0.04 3.95 4.25 2hbpA16 SER 61 HB3 0.05 -0.05 0.11 -0.04 3.93 4.00 2hbpA16 LEU 62 H 0.12 0.38 0.20 -0.55 8.37 8.52 2hbpA16 LEU 62 HA 0.48 0.20 0.78 -0.75 4.35 5.06 2hbpA16 LEU 62 HB2 0.12 0.02 0.02 -0.04 1.64 1.76 2hbpA16 LEU 62 HB3 0.17 0.02 0.11 -0.04 1.64 1.90 2hbpA16 LEU 62 HG 0.10 0.17 -0.12 -0.04 1.64 1.75 2hbpA16 LEU 62 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 2hbpA16 LEU 62 HD23 0.06 0.00 -0.28 -0.04 0.89 0.63 2hbpA16 GLU 63 H 0.10 0.08 -0.45 -0.55 8.60 7.78 2hbpA16 GLU 63 HA 0.07 0.14 0.47 -0.75 4.29 4.21 2hbpA16 GLU 63 HB2 0.04 0.03 0.05 -0.04 2.09 2.16 2hbpA16 GLU 63 HB3 0.03 0.01 0.03 -0.04 1.99 2.01 2hbpA16 GLU 63 HG2 0.01 0.05 -0.16 -0.04 2.34 2.20 2hbpA16 GLU 63 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2hbpA16 LYS 64 H -0.01 0.12 -0.23 -0.55 8.42 7.76 2hbpA16 LYS 64 HA -0.11 0.14 0.50 -0.75 4.32 4.09 2hbpA16 LYS 64 HB2 -0.34 0.04 0.05 -0.04 1.87 1.58 2hbpA16 LYS 64 HB3 -0.14 -0.00 0.07 -0.04 1.79 1.68 2hbpA16 LYS 64 HG2 -0.07 0.01 0.01 -0.04 1.46 1.37 2hbpA16 LYS 64 HG3 -0.94 0.02 -0.19 -0.04 1.46 0.30 2hbpA16 LYS 64 HD2 -0.11 -0.02 0.02 -0.04 1.69 1.54 2hbpA16 LYS 64 HD3 -0.01 0.06 0.04 -0.04 1.68 1.74 2hbpA16 LYS 64 HE2 -0.10 -0.01 -0.02 -0.04 2.99 2.82 2hbpA16 LYS 64 HE3 -0.43 -0.03 -0.06 -0.04 2.99 2.43 2hbpA16 PHE 65 H 0.10 0.04 -1.04 -0.55 8.34 6.89 2hbpA16 PHE 65 HA 0.00 0.17 0.74 -0.75 4.62 4.77 2hbpA16 PHE 65 HB2 0.02 0.11 0.01 -0.04 3.15 3.24 2hbpA16 PHE 65 HB3 0.01 0.08 -0.18 -0.04 3.06 2.92 2hbpA16 PHE 65 HD2 0.00 -0.05 -0.04 -0.04 7.28 7.16 2hbpA16 PHE 65 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2hbpA16 PHE 65 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 2hbpA16 LYS 66 H 0.08 0.06 -0.31 -0.55 8.42 7.70 2hbpA16 LYS 66 HA 0.09 -0.05 0.39 -0.75 4.32 4.00 2hbpA16 LYS 66 HB2 0.04 0.23 0.21 -0.04 1.87 2.31 2hbpA16 LYS 66 HB3 0.04 -0.05 -0.07 -0.04 1.79 1.66 2hbpA16 LYS 66 HG2 0.07 0.02 0.06 -0.04 1.46 1.57 2hbpA16 LYS 66 HG3 0.07 -0.13 0.10 -0.04 1.46 1.47 2hbpA16 LYS 66 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 2hbpA16 LYS 66 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 2hbpA16 LYS 66 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2hbpA16 LYS 66 HE3 0.05 0.04 -0.03 -0.04 2.99 3.01 2hbpA16 ALA 67 H 0.06 0.12 0.22 -0.55 8.40 8.25 2hbpA16 ALA 67 HA 0.03 0.13 0.94 -0.75 4.34 4.69 2hbpA16 ALA 67 HB3 0.03 0.06 0.14 -0.04 1.41 1.60 2hbpA16 ASN 68 H 0.02 0.18 0.05 -0.55 8.53 8.23 2hbpA16 ASN 68 HA 0.02 0.16 0.63 -0.75 4.76 4.81 2hbpA16 ASN 68 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 2hbpA16 ASN 68 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 2hbpA16 ASN 68 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2hbpA16 ASN 68 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67