============================================================================= 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 -4.136 1.014 2.099 -99.200 -91.000 TRP6 6 1.020 -2.512 -0.658 1.749 -99.200 -91.000 PHE 13 1.000 -1.692 9.966 -2.291 -99.200 -91.000 PHE 19 1.000 -2.042 -5.352 -2.049 -99.200 -91.000 HIS 28 0.900 -2.915 -3.379 -9.922 -99.200 -91.000 HIS 30 0.900 -12.859 -2.570 -4.811 -99.200 -91.000 TYR 51 0.840 -1.482 -4.219 6.227 -99.200 -91.000 PHE 58 1.000 5.356 -11.060 -5.326 -99.200 -91.000 PHE 63 1.000 9.244 -1.018 -4.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hbpA2 LYS 3 H 0.08 0.11 0.06 -0.55 8.42 8.11 2hbpA2 LYS 3 HA 0.11 -0.03 0.09 -0.75 4.32 3.74 2hbpA2 LYS 3 HB2 0.09 0.02 0.04 -0.04 1.87 1.98 2hbpA2 LYS 3 HB3 0.06 0.00 0.10 -0.04 1.79 1.91 2hbpA2 LYS 3 HG2 0.08 -0.11 -0.01 -0.04 1.46 1.38 2hbpA2 LYS 3 HG3 0.15 0.01 -0.03 -0.04 1.46 1.55 2hbpA2 LYS 3 HD2 0.00 0.06 -0.04 -0.04 1.69 1.67 2hbpA2 LYS 3 HD3 0.07 0.00 0.00 -0.04 1.68 1.71 2hbpA2 LYS 3 HE2 0.00 -0.12 0.10 -0.04 2.99 2.93 2hbpA2 LYS 3 HE3 -0.00 0.14 0.05 -0.04 2.99 3.13 2hbpA2 LYS 4 H 0.09 0.12 0.01 -0.55 8.42 8.09 2hbpA2 LYS 4 HA 0.05 0.15 0.72 -0.75 4.32 4.49 2hbpA2 LYS 4 HB2 0.07 -0.03 0.18 -0.04 1.87 2.05 2hbpA2 LYS 4 HB3 0.05 0.03 0.06 -0.04 1.79 1.88 2hbpA2 LYS 4 HG2 0.05 -0.02 -0.00 -0.04 1.46 1.45 2hbpA2 LYS 4 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 2hbpA2 LYS 4 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 2hbpA2 LYS 4 HD3 0.04 0.06 -0.05 -0.04 1.68 1.68 2hbpA2 LYS 4 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 2hbpA2 LYS 4 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2hbpA2 SER 5 H 0.07 0.46 -0.01 -0.55 8.46 8.44 2hbpA2 SER 5 HA 0.18 0.04 -0.13 -0.75 4.49 3.83 2hbpA2 SER 5 HB2 0.09 -0.11 -0.22 -0.04 3.95 3.66 2hbpA2 SER 5 HB3 0.08 0.04 -0.14 -0.04 3.93 3.87 2hbpA2 ARG 6 H 0.22 0.64 0.34 -0.55 8.46 9.11 2hbpA2 ARG 6 HA -0.05 0.20 0.81 -0.75 4.34 4.55 2hbpA2 ARG 6 HB2 -0.38 -0.09 0.11 -0.04 1.90 1.50 2hbpA2 ARG 6 HB3 -0.13 0.11 0.03 -0.04 1.80 1.77 2hbpA2 ARG 6 HG2 0.03 0.21 0.21 -0.04 1.67 2.08 2hbpA2 ARG 6 HG3 -1.28 -0.05 -0.16 -0.04 1.67 0.14 2hbpA2 ARG 6 HD2 -0.09 -0.08 0.03 -0.04 3.22 3.03 2hbpA2 ARG 6 HD3 -0.48 -0.02 0.01 -0.04 3.22 2.69 2hbpA2 LEU 7 H -0.20 0.16 0.12 -0.55 8.37 7.90 2hbpA2 LEU 7 HA 0.04 0.25 0.56 -0.75 4.35 4.44 2hbpA2 LEU 7 HB2 -0.05 0.00 0.03 -0.04 1.64 1.58 2hbpA2 LEU 7 HB3 -0.10 -0.01 0.15 -0.04 1.64 1.64 2hbpA2 LEU 7 HG -0.02 0.02 -0.07 -0.04 1.64 1.53 2hbpA2 LEU 7 HD13 0.01 0.03 -0.28 -0.04 0.93 0.65 2hbpA2 LEU 7 HD23 0.02 0.02 -0.25 -0.04 0.89 0.64 2hbpA2 TRP 8 H 0.33 0.79 0.37 -0.55 7.97 8.91 2hbpA2 TRP 8 HA -0.05 0.09 0.72 -0.75 4.62 4.63 2hbpA2 TRP 8 HB2 0.05 -0.00 0.02 -0.04 3.23 3.25 2hbpA2 TRP 8 HB3 0.04 -0.04 -0.06 -0.04 3.23 3.13 2hbpA2 TRP 8 HD1 0.01 0.24 0.05 -0.04 7.22 7.48 2hbpA2 TRP 8 HE1 0.05 0.45 -0.10 -0.04 10.20 10.57 2hbpA2 TRP 8 HE3 0.01 -0.05 -0.05 -0.04 7.59 7.46 2hbpA2 TRP 8 HZ2 0.22 -0.04 -0.10 -0.04 7.44 7.48 2hbpA2 TRP 8 HZ3 0.05 0.06 -0.04 -0.04 7.13 7.16 2hbpA2 TRP 8 HH2 0.09 0.01 -0.08 -0.04 7.19 7.16 2hbpA2 VAL 9 H 0.18 0.14 0.17 -0.55 8.24 8.18 2hbpA2 VAL 9 HA 0.18 0.40 0.77 -0.75 4.13 4.72 2hbpA2 VAL 9 HB 0.05 -0.14 0.05 -0.04 2.12 2.04 2hbpA2 VAL 9 HG13 0.07 0.13 0.00 -0.04 0.97 1.14 2hbpA2 VAL 9 HG23 0.03 0.03 -0.21 -0.04 0.95 0.75 2hbpA2 ASP 10 H 0.19 0.38 0.20 -0.55 8.40 8.62 2hbpA2 ASP 10 HA 0.06 0.05 0.92 -0.75 4.63 4.91 2hbpA2 ASP 10 HB2 -0.10 0.24 0.10 -0.04 2.71 2.91 2hbpA2 ASP 10 HB3 0.07 -0.03 0.13 -0.04 2.70 2.83 2hbpA2 ARG 11 H 0.02 0.83 0.21 -0.55 8.46 8.97 2hbpA2 ARG 11 HA 0.04 -0.01 0.21 -0.75 4.34 3.83 2hbpA2 ARG 11 HB2 0.04 0.19 -0.20 -0.04 1.90 1.89 2hbpA2 ARG 11 HB3 0.02 0.06 -0.03 -0.04 1.80 1.82 2hbpA2 ARG 11 HG2 0.02 0.03 -0.10 -0.04 1.67 1.59 2hbpA2 ARG 11 HG3 0.03 -0.08 0.11 -0.04 1.67 1.69 2hbpA2 ARG 11 HD2 0.03 0.00 0.02 -0.04 3.22 3.23 2hbpA2 ARG 11 HD3 0.04 -0.14 0.06 -0.04 3.22 3.14 2hbpA2 SER 12 H 0.02 0.04 -0.21 -0.55 8.46 7.76 2hbpA2 SER 12 HA 0.03 0.19 0.55 -0.75 4.49 4.50 2hbpA2 SER 12 HB2 0.04 -0.17 0.02 -0.04 3.95 3.80 2hbpA2 SER 12 HB3 0.03 0.09 0.09 -0.04 3.93 4.10 2hbpA2 GLY 13 H 0.06 0.13 -0.35 -0.55 8.43 7.72 2hbpA2 GLY 13 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2hbpA2 GLY 13 HA3 0.04 0.19 0.61 -0.51 4.01 4.34 2hbpA2 THR 14 H 0.10 -0.14 -0.13 -0.55 8.28 7.57 2hbpA2 THR 14 HA 0.08 0.22 0.58 -0.75 4.39 4.52 2hbpA2 THR 14 HB 0.24 -0.11 0.07 -0.04 4.32 4.48 2hbpA2 THR 14 HG23 0.13 0.02 -0.05 -0.04 1.22 1.27 2hbpA2 PHE 15 H 0.31 -0.13 0.10 -0.55 8.34 8.07 2hbpA2 PHE 15 HA 0.03 0.15 0.50 -0.75 4.62 4.54 2hbpA2 PHE 15 HB2 0.04 -0.15 0.16 -0.04 3.15 3.16 2hbpA2 PHE 15 HB3 0.06 0.06 -0.13 -0.04 3.06 3.00 2hbpA2 PHE 15 HD2 0.02 -0.05 -0.12 -0.04 7.28 7.08 2hbpA2 PHE 15 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 2hbpA2 PHE 15 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 2hbpA2 LYS 16 H -0.07 0.26 0.18 -0.55 8.42 8.24 2hbpA2 LYS 16 HA 0.12 0.60 0.45 -0.75 4.32 4.74 2hbpA2 LYS 16 HB2 0.03 -0.05 -0.02 -0.04 1.87 1.79 2hbpA2 LYS 16 HB3 0.05 0.09 0.17 -0.04 1.79 2.06 2hbpA2 LYS 16 HG2 0.01 0.07 -0.21 -0.04 1.46 1.29 2hbpA2 LYS 16 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.41 2hbpA2 LYS 16 HD2 0.01 0.00 -0.04 -0.04 1.69 1.61 2hbpA2 LYS 16 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2hbpA2 LYS 16 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2hbpA2 LYS 16 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 2hbpA2 VAL 17 H 0.14 0.45 0.25 -0.55 8.24 8.53 2hbpA2 VAL 17 HA 0.02 0.12 0.69 -0.75 4.13 4.21 2hbpA2 VAL 17 HB -0.06 0.09 -0.36 -0.04 2.12 1.75 2hbpA2 VAL 17 HG13 0.10 -0.01 -0.24 -0.04 0.97 0.78 2hbpA2 VAL 17 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 2hbpA2 ASP 18 H 0.05 0.14 0.15 -0.55 8.40 8.18 2hbpA2 ASP 18 HA 0.14 0.47 0.62 -0.75 4.63 5.11 2hbpA2 ASP 18 HB2 0.05 0.05 -0.10 -0.04 2.71 2.67 2hbpA2 ASP 18 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 2hbpA2 ALA 19 H 0.32 0.73 0.32 -0.55 8.40 9.21 2hbpA2 ALA 19 HA 0.10 0.02 0.46 -0.75 4.34 4.17 2hbpA2 ALA 19 HB3 0.01 0.02 -0.26 -0.04 1.41 1.13 2hbpA2 GLU 20 H 0.15 0.87 0.22 -0.55 8.60 9.29 2hbpA2 GLU 20 HA 0.41 0.17 0.91 -0.75 4.29 5.02 2hbpA2 GLU 20 HB2 0.16 0.06 -0.08 -0.04 2.09 2.20 2hbpA2 GLU 20 HB3 0.21 0.07 -0.11 -0.04 1.99 2.11 2hbpA2 GLU 20 HG2 0.20 0.16 -0.50 -0.04 2.34 2.17 2hbpA2 GLU 20 HG3 0.15 -0.20 -0.27 -0.04 2.34 1.99 2hbpA2 PHE 21 H 0.50 0.17 0.12 -0.55 8.34 8.58 2hbpA2 PHE 21 HA 0.01 0.08 0.57 -0.75 4.62 4.53 2hbpA2 PHE 21 HB2 0.59 -0.03 0.02 -0.04 3.15 3.69 2hbpA2 PHE 21 HB3 0.30 0.05 0.09 -0.04 3.06 3.45 2hbpA2 PHE 21 HD2 -0.04 0.02 -0.25 -0.04 7.28 6.97 2hbpA2 PHE 21 HE2 0.00 0.01 -0.17 -0.04 7.38 7.19 2hbpA2 PHE 21 HZ 0.01 -0.03 -0.22 -0.04 7.32 7.04 2hbpA2 ILE 22 H -0.52 0.52 0.39 -0.55 8.25 8.09 2hbpA2 ILE 22 HA -0.01 0.20 0.94 -0.75 4.18 4.55 2hbpA2 ILE 22 HB -0.12 -0.01 -0.06 -0.04 1.89 1.66 2hbpA2 ILE 22 HG12 -0.02 0.00 -0.25 -0.04 1.49 1.18 2hbpA2 ILE 22 HG13 -0.16 0.29 -0.18 -0.04 1.21 1.11 2hbpA2 ILE 22 HG23 -0.08 -0.00 -0.04 -0.04 0.93 0.77 2hbpA2 ILE 22 HD13 -0.10 0.01 -0.35 -0.04 0.88 0.40 2hbpA2 GLY 23 H -0.81 0.34 0.35 -0.55 8.43 7.76 2hbpA2 GLY 23 HA2 -0.08 0.13 0.45 -0.51 4.01 3.99 2hbpA2 GLY 23 HA3 -0.16 0.08 0.33 -0.51 4.01 3.76 2hbpA2 CYS 24 H -0.01 0.29 0.18 -0.55 8.50 8.42 2hbpA2 CYS 24 HA -0.37 0.19 1.07 -0.75 4.58 4.72 2hbpA2 CYS 24 HB2 0.27 -0.04 -0.00 -0.04 2.97 3.16 2hbpA2 CYS 24 HB3 0.37 -0.01 0.04 -0.04 2.97 3.33 2hbpA2 ALA 25 H -0.30 0.57 0.31 -0.55 8.40 8.43 2hbpA2 ALA 25 HA -0.21 0.11 0.68 -0.75 4.34 4.16 2hbpA2 ALA 25 HB3 -0.13 0.05 -0.05 -0.04 1.41 1.24 2hbpA2 LYS 26 H -0.11 0.22 0.15 -0.55 8.42 8.13 2hbpA2 LYS 26 HA -0.01 0.07 0.32 -0.75 4.32 3.94 2hbpA2 LYS 26 HB2 -0.02 0.13 -0.27 -0.04 1.87 1.67 2hbpA2 LYS 26 HB3 -0.00 0.03 0.17 -0.04 1.79 1.95 2hbpA2 LYS 26 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 2hbpA2 LYS 26 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 2hbpA2 LYS 26 HD2 -0.06 -0.13 -0.03 -0.04 1.69 1.43 2hbpA2 LYS 26 HD3 -0.03 0.04 -0.21 -0.04 1.68 1.44 2hbpA2 LYS 26 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2hbpA2 LYS 26 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2hbpA2 GLY 27 H -0.06 0.02 -0.48 -0.55 8.43 7.36 2hbpA2 GLY 27 HA2 -0.20 0.01 0.21 -0.51 4.01 3.52 2hbpA2 GLY 27 HA3 0.12 0.17 0.64 -0.51 4.01 4.44 2hbpA2 LYS 28 H -0.12 0.36 -0.16 -0.55 8.42 7.93 2hbpA2 LYS 28 HA -0.10 0.07 0.97 -0.75 4.32 4.51 2hbpA2 LYS 28 HB2 -0.07 0.13 0.04 -0.04 1.87 1.93 2hbpA2 LYS 28 HB3 -0.02 -0.00 -0.12 -0.04 1.79 1.61 2hbpA2 LYS 28 HG2 -0.02 0.04 -0.44 -0.04 1.46 1.00 2hbpA2 LYS 28 HG3 0.01 0.01 -0.13 -0.04 1.46 1.31 2hbpA2 LYS 28 HD2 -0.02 -0.02 -0.31 -0.04 1.69 1.30 2hbpA2 LYS 28 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 2hbpA2 LYS 28 HE2 -0.00 0.03 -0.09 -0.04 2.99 2.88 2hbpA2 LYS 28 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2hbpA2 ILE 29 H -0.11 0.97 0.32 -0.55 8.25 8.89 2hbpA2 ILE 29 HA -0.21 0.17 1.09 -0.75 4.18 4.48 2hbpA2 ILE 29 HB -0.16 0.01 0.08 -0.04 1.89 1.78 2hbpA2 ILE 29 HG12 0.08 -0.00 -0.11 -0.04 1.49 1.42 2hbpA2 ILE 29 HG13 0.31 0.04 -0.06 -0.04 1.21 1.47 2hbpA2 ILE 29 HG23 -0.38 -0.01 -0.30 -0.04 0.93 0.20 2hbpA2 ILE 29 HD13 -0.09 -0.03 -0.34 -0.04 0.88 0.38 2hbpA2 HIS 30 H -0.46 0.88 0.46 -0.55 8.41 8.74 2hbpA2 HIS 30 HA -0.19 0.26 1.13 -0.75 4.63 5.08 2hbpA2 HIS 30 HB2 -0.29 -0.08 0.24 -0.04 3.26 3.09 2hbpA2 HIS 30 HB3 -0.17 0.04 0.06 -0.04 3.20 3.08 2hbpA2 HIS 30 HD2 -0.12 -0.02 -0.28 -0.04 6.97 6.50 2hbpA2 HIS 30 HE1 -0.07 0.01 -0.11 -0.04 7.75 7.53 2hbpA2 LEU 31 H -0.10 0.79 0.41 -0.55 8.37 8.93 2hbpA2 LEU 31 HA -0.19 0.20 1.02 -0.75 4.35 4.63 2hbpA2 LEU 31 HB2 -0.28 -0.01 -0.16 -0.04 1.64 1.15 2hbpA2 LEU 31 HB3 -0.17 -0.04 -0.16 -0.04 1.64 1.23 2hbpA2 LEU 31 HG -0.27 -0.04 -0.28 -0.04 1.64 1.01 2hbpA2 LEU 31 HD13 -0.65 0.01 -0.27 -0.04 0.93 -0.02 2hbpA2 LEU 31 HD23 -1.07 -0.00 -0.23 -0.04 0.89 -0.45 2hbpA2 HIS 32 H 0.05 0.76 0.28 -0.55 8.41 8.95 2hbpA2 HIS 32 HA -0.04 0.33 1.11 -0.75 4.63 5.28 2hbpA2 HIS 32 HB2 -0.03 -0.03 -0.16 -0.04 3.26 3.01 2hbpA2 HIS 32 HB3 0.02 -0.05 0.10 -0.04 3.20 3.22 2hbpA2 HIS 32 HD2 -0.03 -0.01 -0.48 -0.04 6.97 6.40 2hbpA2 HIS 32 HE1 0.01 0.02 -0.06 -0.04 7.75 7.67 2hbpA2 LYS 33 H -0.08 0.84 0.33 -0.55 8.42 8.95 2hbpA2 LYS 33 HA -0.02 0.17 0.56 -0.75 4.32 4.27 2hbpA2 LYS 33 HB2 -0.10 -0.32 0.15 -0.04 1.87 1.56 2hbpA2 LYS 33 HB3 -0.04 0.06 0.22 -0.04 1.79 1.98 2hbpA2 LYS 33 HG2 -0.05 0.31 0.06 -0.04 1.46 1.75 2hbpA2 LYS 33 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 2hbpA2 LYS 33 HD2 -0.03 -0.08 -0.09 -0.04 1.69 1.45 2hbpA2 LYS 33 HD3 -0.03 -0.00 -0.12 -0.04 1.68 1.48 2hbpA2 LYS 33 HE2 -0.01 0.21 0.15 -0.04 2.99 3.30 2hbpA2 LYS 33 HE3 -0.01 -0.04 -0.11 -0.04 2.99 2.78 2hbpA2 ALA 34 H -0.02 0.31 0.16 -0.55 8.40 8.30 2hbpA2 ALA 34 HA -0.03 0.15 0.40 -0.75 4.34 4.11 2hbpA2 ALA 34 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2hbpA2 ASN 35 H -0.07 -0.03 -0.26 -0.55 8.53 7.62 2hbpA2 ASN 35 HA -0.04 0.18 0.53 -0.75 4.76 4.67 2hbpA2 ASN 35 HB2 -0.03 -0.01 0.06 -0.04 2.88 2.85 2hbpA2 ASN 35 HB3 -0.05 -0.08 -0.01 -0.04 2.79 2.61 2hbpA2 ASN 35 HD21 -0.04 -0.05 -0.29 -0.04 7.03 6.61 2hbpA2 ASN 35 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 2hbpA2 GLY 36 H -0.23 0.18 -0.46 -0.55 8.43 7.38 2hbpA2 GLY 36 HA2 -0.62 0.09 0.19 -0.51 4.01 3.15 2hbpA2 GLY 36 HA3 -0.10 0.22 0.85 -0.51 4.01 4.47 2hbpA2 VAL 37 H -0.18 -0.09 0.07 -0.55 8.24 7.48 2hbpA2 VAL 37 HA 0.01 0.24 0.84 -0.75 4.13 4.47 2hbpA2 VAL 37 HB -0.04 -0.11 0.06 -0.04 2.12 1.98 2hbpA2 VAL 37 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.89 2hbpA2 VAL 37 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.74 2hbpA2 LYS 38 H 0.04 0.20 0.19 -0.55 8.42 8.29 2hbpA2 LYS 38 HA 0.09 0.35 1.15 -0.75 4.32 5.15 2hbpA2 LYS 38 HB2 0.06 0.02 0.01 -0.04 1.87 1.92 2hbpA2 LYS 38 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.87 2hbpA2 LYS 38 HG2 -0.09 -0.04 -0.23 -0.04 1.46 1.06 2hbpA2 LYS 38 HG3 -0.07 0.08 0.03 -0.04 1.46 1.46 2hbpA2 LYS 38 HD2 -0.12 0.01 -0.05 -0.04 1.69 1.49 2hbpA2 LYS 38 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.50 2hbpA2 LYS 38 HE2 -0.25 -0.02 -0.07 -0.04 2.99 2.60 2hbpA2 LYS 38 HE3 -0.18 0.01 -0.06 -0.04 2.99 2.71 2hbpA2 ILE 39 H -0.03 0.72 0.40 -0.55 8.25 8.79 2hbpA2 ILE 39 HA -0.03 0.19 0.87 -0.75 4.18 4.45 2hbpA2 ILE 39 HB -0.01 0.01 0.01 -0.04 1.89 1.86 2hbpA2 ILE 39 HG12 -0.06 0.03 -0.10 -0.04 1.49 1.32 2hbpA2 ILE 39 HG13 -0.07 -0.03 -0.33 -0.04 1.21 0.74 2hbpA2 ILE 39 HG23 -0.02 0.00 -0.30 -0.04 0.93 0.57 2hbpA2 ILE 39 HD13 -0.03 -0.00 -0.18 -0.04 0.88 0.63 2hbpA2 ALA 40 H -0.02 0.21 0.14 -0.55 8.40 8.18 2hbpA2 ALA 40 HA 0.00 0.35 1.10 -0.75 4.34 5.04 2hbpA2 ALA 40 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 2hbpA2 VAL 41 H -0.07 0.84 0.30 -0.55 8.24 8.76 2hbpA2 VAL 41 HA -0.05 0.17 0.94 -0.75 4.13 4.43 2hbpA2 VAL 41 HB -0.14 -0.02 -0.00 -0.04 2.12 1.93 2hbpA2 VAL 41 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.75 2hbpA2 VAL 41 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.67 2hbpA2 ALA 42 H -0.09 0.17 0.16 -0.55 8.40 8.09 2hbpA2 ALA 42 HA -0.06 0.19 0.67 -0.75 4.34 4.38 2hbpA2 ALA 42 HB3 -0.05 0.02 0.16 -0.04 1.41 1.51 2hbpA2 ALA 43 H -0.14 0.83 0.34 -0.55 8.40 8.88 2hbpA2 ALA 43 HA -0.16 0.04 0.28 -0.75 4.34 3.75 2hbpA2 ALA 43 HB3 -0.64 -0.00 -0.12 -0.04 1.41 0.62 2hbpA2 ASP 44 H -0.01 0.05 -0.48 -0.55 8.40 7.41 2hbpA2 ASP 44 HA 0.33 0.25 0.56 -0.75 4.63 5.01 2hbpA2 ASP 44 HB2 0.16 0.09 0.10 -0.04 2.71 3.02 2hbpA2 ASP 44 HB3 0.39 0.00 0.04 -0.04 2.70 3.09 2hbpA2 LYS 45 H -0.02 0.22 -0.19 -0.55 8.42 7.87 2hbpA2 LYS 45 HA -0.01 0.24 0.82 -0.75 4.32 4.62 2hbpA2 LYS 45 HB2 -0.12 -0.09 0.18 -0.04 1.87 1.79 2hbpA2 LYS 45 HB3 -0.08 0.03 0.07 -0.04 1.79 1.78 2hbpA2 LYS 45 HG2 -0.11 0.22 0.13 -0.04 1.46 1.66 2hbpA2 LYS 45 HG3 -0.20 -0.07 -0.12 -0.04 1.46 1.03 2hbpA2 LYS 45 HD2 -0.16 0.04 0.06 -0.04 1.69 1.60 2hbpA2 LYS 45 HD3 -0.22 -0.13 0.11 -0.04 1.68 1.39 2hbpA2 LYS 45 HE2 -0.81 -0.05 -0.00 -0.04 2.99 2.08 2hbpA2 LYS 45 HE3 -0.36 -0.00 0.04 -0.04 2.99 2.63 2hbpA2 LEU 46 H 0.01 0.17 -0.49 -0.55 8.37 7.52 2hbpA2 LEU 46 HA 0.03 -0.03 0.40 -0.75 4.35 4.00 2hbpA2 LEU 46 HB2 0.00 0.04 -0.00 -0.04 1.64 1.64 2hbpA2 LEU 46 HB3 0.07 0.10 -0.10 -0.04 1.64 1.67 2hbpA2 LEU 46 HG 0.20 -0.02 0.03 -0.04 1.64 1.81 2hbpA2 LEU 46 HD13 0.06 -0.01 -0.19 -0.04 0.93 0.75 2hbpA2 LEU 46 HD23 0.12 0.00 -0.16 -0.04 0.89 0.81 2hbpA2 SER 47 H 0.09 0.43 0.31 -0.55 8.46 8.74 2hbpA2 SER 47 HA 0.05 0.17 0.53 -0.75 4.49 4.49 2hbpA2 SER 47 HB2 0.05 0.16 -0.23 -0.04 3.95 3.89 2hbpA2 SER 47 HB3 0.06 -0.08 0.11 -0.04 3.93 3.98 2hbpA2 ASN 48 H 0.04 0.25 0.18 -0.55 8.53 8.46 2hbpA2 ASN 48 HA 0.07 0.15 0.31 -0.75 4.76 4.54 2hbpA2 ASN 48 HB2 0.04 0.04 0.05 -0.04 2.88 2.96 2hbpA2 ASN 48 HB3 0.05 0.02 0.08 -0.04 2.79 2.89 2hbpA2 ASN 48 HD21 0.03 -0.04 0.11 -0.04 7.03 7.10 2hbpA2 ASN 48 HD22 0.03 0.12 0.10 -0.04 7.74 7.95 2hbpA2 GLU 49 H 0.03 0.08 -0.24 -0.55 8.60 7.93 2hbpA2 GLU 49 HA 0.03 0.14 0.45 -0.75 4.29 4.16 2hbpA2 GLU 49 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.06 2hbpA2 GLU 49 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 2hbpA2 GLU 49 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 2hbpA2 GLU 49 HG3 0.01 -0.04 0.02 -0.04 2.34 2.30 2hbpA2 ASP 50 H 0.04 0.08 -0.21 -0.55 8.40 7.76 2hbpA2 ASP 50 HA -0.04 0.08 0.40 -0.75 4.63 4.31 2hbpA2 ASP 50 HB2 0.15 0.18 0.12 -0.04 2.71 3.12 2hbpA2 ASP 50 HB3 0.40 -0.00 0.04 -0.04 2.70 3.09 2hbpA2 LEU 51 H 0.09 0.38 -0.43 -0.55 8.37 7.87 2hbpA2 LEU 51 HA 0.09 0.04 0.41 -0.75 4.35 4.14 2hbpA2 LEU 51 HB2 0.09 0.05 0.13 -0.04 1.64 1.86 2hbpA2 LEU 51 HB3 0.10 -0.07 -0.07 -0.04 1.64 1.56 2hbpA2 LEU 51 HG 0.11 -0.03 -0.04 -0.04 1.64 1.64 2hbpA2 LEU 51 HD13 0.04 0.09 -0.13 -0.04 0.93 0.89 2hbpA2 LEU 51 HD23 0.12 0.03 -0.40 -0.04 0.89 0.60 2hbpA2 ALA 52 H 0.07 0.63 -0.07 -0.55 8.40 8.48 2hbpA2 ALA 52 HA 0.04 -0.03 0.34 -0.75 4.34 3.94 2hbpA2 ALA 52 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2hbpA2 TYR 53 H 0.14 0.35 -0.52 -0.55 8.29 7.71 2hbpA2 TYR 53 HA -0.07 0.08 0.50 -0.75 4.56 4.30 2hbpA2 TYR 53 HB2 -0.13 0.14 0.10 -0.04 3.06 3.13 2hbpA2 TYR 53 HB3 -0.11 0.08 0.13 -0.04 2.98 3.04 2hbpA2 TYR 53 HD2 -0.15 0.00 -0.11 -0.04 7.15 6.84 2hbpA2 TYR 53 HE2 -0.12 -0.00 -0.02 -0.04 6.85 6.67 2hbpA2 VAL 54 H 0.16 0.59 -0.07 -0.55 8.24 8.38 2hbpA2 VAL 54 HA -0.21 -0.00 0.41 -0.75 4.13 3.57 2hbpA2 VAL 54 HB 0.06 0.13 0.14 -0.04 2.12 2.41 2hbpA2 VAL 54 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 2hbpA2 VAL 54 HG23 0.24 0.07 0.02 -0.04 0.95 1.24 2hbpA2 GLU 55 H 0.02 0.52 -0.24 -0.55 8.60 8.35 2hbpA2 GLU 55 HA 0.04 0.34 0.44 -0.75 4.29 4.36 2hbpA2 GLU 55 HB2 -0.00 0.25 0.05 -0.04 2.09 2.34 2hbpA2 GLU 55 HB3 0.01 -0.06 -0.08 -0.04 1.99 1.83 2hbpA2 GLU 55 HG2 0.08 -0.03 0.22 -0.04 2.34 2.57 2hbpA2 GLU 55 HG3 0.06 0.46 0.04 -0.04 2.34 2.86 2hbpA2 LYS 56 H -0.11 0.32 -0.61 -0.55 8.42 7.47 2hbpA2 LYS 56 HA -0.10 0.08 0.45 -0.75 4.32 3.99 2hbpA2 LYS 56 HB2 -0.16 -0.01 0.09 -0.04 1.87 1.75 2hbpA2 LYS 56 HB3 -0.31 0.21 0.23 -0.04 1.79 1.88 2hbpA2 LYS 56 HG2 -0.25 -0.05 -0.01 -0.04 1.46 1.11 2hbpA2 LYS 56 HG3 -0.19 0.02 -0.24 -0.04 1.46 1.01 2hbpA2 LYS 56 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 2hbpA2 LYS 56 HD3 -0.11 -0.03 -0.01 -0.04 1.68 1.49 2hbpA2 LYS 56 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.83 2hbpA2 LYS 56 HE3 -0.09 0.05 0.16 -0.04 2.99 3.07 2hbpA2 ILE 57 H -0.20 0.39 0.05 -0.55 8.25 7.94 2hbpA2 ILE 57 HA -0.09 0.04 0.32 -0.75 4.18 3.70 2hbpA2 ILE 57 HB -0.52 -0.01 0.06 -0.04 1.89 1.38 2hbpA2 ILE 57 HG12 -0.15 -0.01 0.02 -0.04 1.49 1.30 2hbpA2 ILE 57 HG13 -0.26 0.27 0.06 -0.04 1.21 1.24 2hbpA2 ILE 57 HG23 0.09 -0.01 -0.05 -0.04 0.93 0.92 2hbpA2 ILE 57 HD13 0.09 -0.04 -0.06 -0.04 0.88 0.83 2hbpA2 THR 58 H -0.07 0.42 -0.29 -0.55 8.28 7.80 2hbpA2 THR 58 HA 0.10 0.18 0.75 -0.75 4.39 4.66 2hbpA2 THR 58 HB 0.53 -0.03 0.03 -0.04 4.32 4.81 2hbpA2 THR 58 HG23 0.27 -0.02 -0.04 -0.04 1.22 1.39 2hbpA2 GLY 59 H -0.04 0.27 -0.03 -0.55 8.43 8.08 2hbpA2 GLY 59 HA2 -0.12 0.12 0.39 -0.51 4.01 3.89 2hbpA2 GLY 59 HA3 -0.26 0.16 0.89 -0.51 4.01 4.30 2hbpA2 PHE 60 H 0.05 0.03 -0.05 -0.55 8.34 7.81 2hbpA2 PHE 60 HA 0.03 0.13 0.76 -0.75 4.62 4.78 2hbpA2 PHE 60 HB2 0.04 -0.04 -0.01 -0.04 3.15 3.09 2hbpA2 PHE 60 HB3 0.05 0.01 -0.04 -0.04 3.06 3.04 2hbpA2 PHE 60 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.22 2hbpA2 PHE 60 HE2 0.03 0.02 -0.00 -0.04 7.38 7.39 2hbpA2 PHE 60 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 2hbpA2 SER 61 H 0.17 0.17 0.17 -0.55 8.46 8.43 2hbpA2 SER 61 HA 0.09 0.12 0.55 -0.75 4.49 4.49 2hbpA2 SER 61 HB2 0.10 0.01 0.18 -0.04 3.95 4.19 2hbpA2 SER 61 HB3 0.07 -0.07 0.07 -0.04 3.93 3.96 2hbpA2 LEU 62 H 0.12 0.24 0.08 -0.55 8.37 8.26 2hbpA2 LEU 62 HA 0.43 0.21 0.74 -0.75 4.35 4.98 2hbpA2 LEU 62 HB2 0.13 -0.01 0.01 -0.04 1.64 1.72 2hbpA2 LEU 62 HB3 0.18 0.02 0.11 -0.04 1.64 1.91 2hbpA2 LEU 62 HG 0.08 0.13 -0.11 -0.04 1.64 1.70 2hbpA2 LEU 62 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 2hbpA2 LEU 62 HD23 -0.04 0.02 -0.30 -0.04 0.89 0.53 2hbpA2 GLU 63 H 0.12 0.15 -0.50 -0.55 8.60 7.83 2hbpA2 GLU 63 HA 0.07 0.07 0.31 -0.75 4.29 3.99 2hbpA2 GLU 63 HB2 0.05 0.01 0.05 -0.04 2.09 2.15 2hbpA2 GLU 63 HB3 0.03 0.08 -0.04 -0.04 1.99 2.01 2hbpA2 GLU 63 HG2 0.06 -0.09 0.01 -0.04 2.34 2.28 2hbpA2 GLU 63 HG3 0.03 0.07 0.00 -0.04 2.34 2.41 2hbpA2 LYS 64 H -0.00 0.12 -0.19 -0.55 8.42 7.80 2hbpA2 LYS 64 HA -0.08 0.12 0.34 -0.75 4.32 3.95 2hbpA2 LYS 64 HB2 -0.27 0.06 0.07 -0.04 1.87 1.70 2hbpA2 LYS 64 HB3 -0.13 -0.01 0.06 -0.04 1.79 1.67 2hbpA2 LYS 64 HG2 -0.16 -0.05 -0.01 -0.04 1.46 1.19 2hbpA2 LYS 64 HG3 -0.99 0.04 -0.20 -0.04 1.46 0.26 2hbpA2 LYS 64 HD2 -0.40 0.03 -0.06 -0.04 1.69 1.22 2hbpA2 LYS 64 HD3 -0.16 0.01 -0.01 -0.04 1.68 1.47 2hbpA2 LYS 64 HE2 -0.20 -0.03 -0.07 -0.04 2.99 2.66 2hbpA2 LYS 64 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.82 2hbpA2 PHE 65 H 0.13 0.15 -0.75 -0.55 8.34 7.31 2hbpA2 PHE 65 HA 0.01 0.13 0.70 -0.75 4.62 4.71 2hbpA2 PHE 65 HB2 0.03 0.10 0.04 -0.04 3.15 3.28 2hbpA2 PHE 65 HB3 0.02 0.12 0.07 -0.04 3.06 3.22 2hbpA2 PHE 65 HD2 0.02 -0.06 -0.11 -0.04 7.28 7.09 2hbpA2 PHE 65 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.30 2hbpA2 PHE 65 HZ -0.02 -0.03 -0.09 -0.04 7.32 7.14 2hbpA2 LYS 66 H 0.11 0.25 -0.20 -0.55 8.42 8.02 2hbpA2 LYS 66 HA 0.09 0.07 0.56 -0.75 4.32 4.28 2hbpA2 LYS 66 HB2 0.05 0.11 0.09 -0.04 1.87 2.08 2hbpA2 LYS 66 HB3 0.05 -0.12 0.06 -0.04 1.79 1.74 2hbpA2 LYS 66 HG2 0.09 -0.07 -0.01 -0.04 1.46 1.43 2hbpA2 LYS 66 HG3 0.12 0.29 -0.05 -0.04 1.46 1.78 2hbpA2 LYS 66 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 2hbpA2 LYS 66 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 2hbpA2 LYS 66 HE2 0.07 0.02 -0.11 -0.04 2.99 2.93 2hbpA2 LYS 66 HE3 0.09 -0.14 -0.40 -0.04 2.99 2.50 2hbpA2 ALA 67 H 0.04 0.08 0.04 -0.55 8.40 8.02 2hbpA2 ALA 67 HA 0.02 0.23 0.87 -0.75 4.34 4.70 2hbpA2 ALA 67 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2hbpA2 ASN 68 H 0.02 0.24 -0.23 -0.55 8.53 8.01 2hbpA2 ASN 68 HA 0.02 0.17 0.48 -0.75 4.76 4.67 2hbpA2 ASN 68 HB2 0.01 0.04 0.03 -0.04 2.88 2.92 2hbpA2 ASN 68 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 2hbpA2 ASN 68 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 2hbpA2 ASN 68 HD22 0.02 0.05 -0.03 -0.04 7.74 7.73