============================================================================= 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 -3.673 0.870 2.148 -99.200 -91.000 TRP6 6 1.020 -1.982 -0.636 1.496 -99.200 -91.000 PHE 13 1.000 -0.622 8.554 -2.026 -99.200 -91.000 PHE 19 1.000 -1.696 -6.124 -2.491 -99.200 -91.000 HIS 28 0.900 -4.442 -2.199 -10.044 -99.200 -91.000 HIS 30 0.900 -12.912 -2.745 -2.951 -99.200 -91.000 TYR 51 0.840 -1.776 -4.671 5.222 -99.200 -91.000 PHE 58 1.000 6.064 -11.042 -4.945 -99.200 -91.000 PHE 63 1.000 9.053 -1.457 -4.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hbpA13 LYS 3 H 0.16 0.16 -0.03 -0.55 8.42 8.15 2hbpA13 LYS 3 HA 0.09 -0.05 0.13 -0.75 4.32 3.74 2hbpA13 LYS 3 HB2 0.22 -0.02 0.07 -0.04 1.87 2.10 2hbpA13 LYS 3 HB3 0.13 -0.01 0.12 -0.04 1.79 2.00 2hbpA13 LYS 3 HG2 0.09 -0.01 0.03 -0.04 1.46 1.52 2hbpA13 LYS 3 HG3 0.11 0.01 0.03 -0.04 1.46 1.57 2hbpA13 LYS 3 HD2 0.14 -0.02 0.02 -0.04 1.69 1.80 2hbpA13 LYS 3 HD3 0.08 0.02 0.01 -0.04 1.68 1.75 2hbpA13 LYS 3 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 2hbpA13 LYS 3 HE3 0.11 0.04 0.02 -0.04 2.99 3.12 2hbpA13 LYS 4 H 0.10 0.11 0.01 -0.55 8.42 8.08 2hbpA13 LYS 4 HA 0.09 -0.07 0.38 -0.75 4.32 3.97 2hbpA13 LYS 4 HB2 0.06 0.23 0.04 -0.04 1.87 2.16 2hbpA13 LYS 4 HB3 0.06 0.04 -0.02 -0.04 1.79 1.82 2hbpA13 LYS 4 HG2 0.05 -0.06 -0.19 -0.04 1.46 1.22 2hbpA13 LYS 4 HG3 0.04 0.02 -0.07 -0.04 1.46 1.41 2hbpA13 LYS 4 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 2hbpA13 LYS 4 HD3 0.06 -0.04 0.07 -0.04 1.68 1.72 2hbpA13 LYS 4 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 2hbpA13 LYS 4 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2hbpA13 SER 5 H 0.12 0.07 0.02 -0.55 8.46 8.13 2hbpA13 SER 5 HA 0.24 0.06 -0.17 -0.75 4.49 3.87 2hbpA13 SER 5 HB2 0.10 -0.03 -0.35 -0.04 3.95 3.63 2hbpA13 SER 5 HB3 0.13 0.10 -0.12 -0.04 3.93 3.99 2hbpA13 ARG 6 H 0.34 0.73 0.33 -0.55 8.46 9.31 2hbpA13 ARG 6 HA 0.06 0.19 0.90 -0.75 4.34 4.73 2hbpA13 ARG 6 HB2 -0.14 -0.17 0.15 -0.04 1.90 1.70 2hbpA13 ARG 6 HB3 -0.03 0.18 -0.04 -0.04 1.80 1.87 2hbpA13 ARG 6 HG2 0.21 0.07 0.18 -0.04 1.67 2.09 2hbpA13 ARG 6 HG3 -0.43 -0.07 -0.16 -0.04 1.67 0.97 2hbpA13 ARG 6 HD2 -0.66 -0.09 0.01 -0.04 3.22 2.43 2hbpA13 ARG 6 HD3 -0.54 -0.05 0.00 -0.04 3.22 2.59 2hbpA13 LEU 7 H -0.07 0.17 0.14 -0.55 8.37 8.07 2hbpA13 LEU 7 HA 0.14 0.18 0.33 -0.75 4.35 4.25 2hbpA13 LEU 7 HB2 -0.00 -0.00 0.10 -0.04 1.64 1.69 2hbpA13 LEU 7 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.70 2hbpA13 LEU 7 HG 0.02 0.02 -0.07 -0.04 1.64 1.57 2hbpA13 LEU 7 HD13 0.06 0.02 -0.22 -0.04 0.93 0.76 2hbpA13 LEU 7 HD23 0.07 0.01 -0.29 -0.04 0.89 0.64 2hbpA13 TRP 8 H 0.45 0.92 0.53 -0.55 7.97 9.33 2hbpA13 TRP 8 HA 0.04 0.09 0.85 -0.75 4.62 4.85 2hbpA13 TRP 8 HB2 0.12 -0.00 0.09 -0.04 3.23 3.40 2hbpA13 TRP 8 HB3 0.13 -0.05 -0.02 -0.04 3.23 3.25 2hbpA13 TRP 8 HD1 0.07 0.34 0.14 -0.04 7.22 7.73 2hbpA13 TRP 8 HE1 0.15 0.30 -0.01 -0.04 10.20 10.61 2hbpA13 TRP 8 HE3 0.12 -0.04 -0.07 -0.04 7.59 7.56 2hbpA13 TRP 8 HZ2 0.46 -0.10 -0.01 -0.04 7.44 7.74 2hbpA13 TRP 8 HZ3 0.08 -0.01 -0.13 -0.04 7.13 7.04 2hbpA13 TRP 8 HH2 0.08 -0.01 -0.04 -0.04 7.19 7.19 2hbpA13 VAL 9 H 0.15 0.13 0.25 -0.55 8.24 8.22 2hbpA13 VAL 9 HA 0.06 0.35 1.16 -0.75 4.13 4.95 2hbpA13 VAL 9 HB -0.01 -0.10 0.11 -0.04 2.12 2.07 2hbpA13 VAL 9 HG13 -0.05 0.12 0.03 -0.04 0.97 1.03 2hbpA13 VAL 9 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 2hbpA13 ASP 10 H -0.33 0.61 0.34 -0.55 8.40 8.47 2hbpA13 ASP 10 HA -0.31 0.16 0.80 -0.75 4.63 4.53 2hbpA13 ASP 10 HB2 -1.35 0.06 0.24 -0.04 2.71 1.62 2hbpA13 ASP 10 HB3 -0.37 -0.36 0.16 -0.04 2.70 2.09 2hbpA13 ARG 11 H -0.11 0.96 0.35 -0.55 8.46 9.11 2hbpA13 ARG 11 HA -0.04 0.04 0.29 -0.75 4.34 3.89 2hbpA13 ARG 11 HB2 -0.00 0.25 -0.36 -0.04 1.90 1.75 2hbpA13 ARG 11 HB3 -0.01 0.01 -0.00 -0.04 1.80 1.75 2hbpA13 ARG 11 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 2hbpA13 ARG 11 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.61 2hbpA13 ARG 11 HD2 0.01 -0.16 0.21 -0.04 3.22 3.24 2hbpA13 ARG 11 HD3 0.00 0.19 0.17 -0.04 3.22 3.54 2hbpA13 SER 12 H -0.09 0.03 -0.03 -0.55 8.46 7.82 2hbpA13 SER 12 HA -0.03 0.28 0.83 -0.75 4.49 4.81 2hbpA13 SER 12 HB2 -0.02 0.07 0.13 -0.04 3.95 4.08 2hbpA13 SER 12 HB3 -0.02 0.05 0.05 -0.04 3.93 3.97 2hbpA13 GLY 13 H -0.11 0.15 -0.73 -0.55 8.43 7.20 2hbpA13 GLY 13 HA2 -0.09 0.07 0.22 -0.51 4.01 3.69 2hbpA13 GLY 13 HA3 -0.05 0.16 0.36 -0.51 4.01 3.97 2hbpA13 THR 14 H -0.19 -0.11 -0.19 -0.55 8.28 7.24 2hbpA13 THR 14 HA -0.00 0.18 0.39 -0.75 4.39 4.21 2hbpA13 THR 14 HB -0.24 -0.09 0.08 -0.04 4.32 4.03 2hbpA13 THR 14 HG23 0.17 0.02 -0.04 -0.04 1.22 1.33 2hbpA13 PHE 15 H -0.46 -0.03 -0.00 -0.55 8.34 7.29 2hbpA13 PHE 15 HA 0.02 0.23 0.69 -0.75 4.62 4.81 2hbpA13 PHE 15 HB2 0.02 0.05 -0.06 -0.04 3.15 3.12 2hbpA13 PHE 15 HB3 0.02 0.14 -0.16 -0.04 3.06 3.01 2hbpA13 PHE 15 HD2 0.04 0.08 -0.31 -0.04 7.28 7.05 2hbpA13 PHE 15 HE2 0.04 0.01 -0.14 -0.04 7.38 7.26 2hbpA13 PHE 15 HZ 0.03 0.00 -0.09 -0.04 7.32 7.22 2hbpA13 LYS 16 H 0.18 0.28 0.14 -0.55 8.42 8.47 2hbpA13 LYS 16 HA 0.20 0.42 0.88 -0.75 4.32 5.06 2hbpA13 LYS 16 HB2 0.08 -0.00 0.07 -0.04 1.87 1.98 2hbpA13 LYS 16 HB3 0.08 0.01 -0.00 -0.04 1.79 1.84 2hbpA13 LYS 16 HG2 0.03 0.00 0.00 -0.04 1.46 1.46 2hbpA13 LYS 16 HG3 0.04 -0.07 -0.40 -0.04 1.46 0.98 2hbpA13 LYS 16 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 2hbpA13 LYS 16 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 2hbpA13 LYS 16 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2hbpA13 LYS 16 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.90 2hbpA13 VAL 17 H 0.24 0.63 0.28 -0.55 8.24 8.84 2hbpA13 VAL 17 HA 0.09 0.14 0.77 -0.75 4.13 4.38 2hbpA13 VAL 17 HB 0.05 0.01 -0.23 -0.04 2.12 1.90 2hbpA13 VAL 17 HG13 0.01 0.03 -0.07 -0.04 0.97 0.91 2hbpA13 VAL 17 HG23 0.15 -0.03 -0.23 -0.04 0.95 0.79 2hbpA13 ASP 18 H 0.08 0.16 0.09 -0.55 8.40 8.18 2hbpA13 ASP 18 HA 0.20 0.47 0.72 -0.75 4.63 5.26 2hbpA13 ASP 18 HB2 0.08 0.12 -0.17 -0.04 2.71 2.70 2hbpA13 ASP 18 HB3 0.07 0.01 -0.10 -0.04 2.70 2.64 2hbpA13 ALA 19 H 0.37 0.98 0.34 -0.55 8.40 9.54 2hbpA13 ALA 19 HA 0.06 0.16 0.67 -0.75 4.34 4.48 2hbpA13 ALA 19 HB3 -0.12 -0.02 -0.42 -0.04 1.41 0.81 2hbpA13 GLU 20 H 0.11 0.67 0.23 -0.55 8.60 9.06 2hbpA13 GLU 20 HA 0.57 0.18 0.89 -0.75 4.29 5.18 2hbpA13 GLU 20 HB2 0.23 -0.04 -0.11 -0.04 2.09 2.13 2hbpA13 GLU 20 HB3 0.20 0.08 -0.14 -0.04 1.99 2.09 2hbpA13 GLU 20 HG2 0.31 0.22 -0.53 -0.04 2.34 2.31 2hbpA13 GLU 20 HG3 0.21 -0.08 -0.46 -0.04 2.34 1.98 2hbpA13 PHE 21 H 0.67 0.17 0.07 -0.55 8.34 8.69 2hbpA13 PHE 21 HA -0.14 0.09 0.50 -0.75 4.62 4.32 2hbpA13 PHE 21 HB2 -0.05 -0.04 -0.02 -0.04 3.15 3.00 2hbpA13 PHE 21 HB3 0.37 0.01 0.09 -0.04 3.06 3.50 2hbpA13 PHE 21 HD2 -0.00 -0.03 -0.12 -0.04 7.28 7.08 2hbpA13 PHE 21 HE2 0.02 0.03 -0.40 -0.04 7.38 6.99 2hbpA13 PHE 21 HZ 0.06 -0.03 -0.18 -0.04 7.32 7.13 2hbpA13 ILE 22 H -0.42 0.70 0.45 -0.55 8.25 8.43 2hbpA13 ILE 22 HA -0.29 0.18 0.86 -0.75 4.18 4.18 2hbpA13 ILE 22 HB -0.16 -0.02 -0.03 -0.04 1.89 1.64 2hbpA13 ILE 22 HG12 -0.04 0.03 -0.09 -0.04 1.49 1.35 2hbpA13 ILE 22 HG13 -0.12 0.21 0.03 -0.04 1.21 1.29 2hbpA13 ILE 22 HG23 -0.12 0.00 -0.02 -0.04 0.93 0.75 2hbpA13 ILE 22 HD13 0.01 -0.00 -0.30 -0.04 0.88 0.55 2hbpA13 GLY 23 H -0.56 0.28 0.32 -0.55 8.43 7.92 2hbpA13 GLY 23 HA2 -0.38 0.19 0.69 -0.51 4.01 4.00 2hbpA13 GLY 23 HA3 -0.24 0.06 0.27 -0.51 4.01 3.58 2hbpA13 CYS 24 H 0.11 0.25 0.17 -0.55 8.50 8.48 2hbpA13 CYS 24 HA 0.19 0.24 1.14 -0.75 4.58 5.39 2hbpA13 CYS 24 HB2 0.08 0.00 0.01 -0.04 2.97 3.02 2hbpA13 CYS 24 HB3 0.47 0.01 -0.05 -0.04 2.97 3.36 2hbpA13 ALA 25 H 0.01 0.62 0.14 -0.55 8.40 8.62 2hbpA13 ALA 25 HA -0.05 0.24 0.99 -0.75 4.34 4.77 2hbpA13 ALA 25 HB3 -0.08 0.03 -0.04 -0.04 1.41 1.27 2hbpA13 LYS 26 H -0.04 0.28 0.07 -0.55 8.42 8.18 2hbpA13 LYS 26 HA -0.02 0.08 0.31 -0.75 4.32 3.94 2hbpA13 LYS 26 HB2 0.00 0.13 -0.23 -0.04 1.87 1.73 2hbpA13 LYS 26 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 2hbpA13 LYS 26 HG2 -0.02 -0.07 -0.11 -0.04 1.46 1.22 2hbpA13 LYS 26 HG3 -0.00 0.05 -0.06 -0.04 1.46 1.40 2hbpA13 LYS 26 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 2hbpA13 LYS 26 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.68 2hbpA13 LYS 26 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 2hbpA13 LYS 26 HE3 -0.01 0.00 0.02 -0.04 2.99 2.95 2hbpA13 GLY 27 H -0.07 0.03 -0.50 -0.55 8.43 7.34 2hbpA13 GLY 27 HA2 -0.38 0.01 0.24 -0.51 4.01 3.37 2hbpA13 GLY 27 HA3 -0.03 0.26 0.89 -0.51 4.01 4.62 2hbpA13 LYS 28 H -0.05 0.56 -0.19 -0.55 8.42 8.19 2hbpA13 LYS 28 HA -0.06 -0.12 1.10 -0.75 4.32 4.48 2hbpA13 LYS 28 HB2 0.02 0.07 0.11 -0.04 1.87 2.03 2hbpA13 LYS 28 HB3 0.03 0.13 -0.00 -0.04 1.79 1.91 2hbpA13 LYS 28 HG2 -0.00 -0.13 -0.10 -0.04 1.46 1.19 2hbpA13 LYS 28 HG3 0.00 0.08 -0.09 -0.04 1.46 1.41 2hbpA13 LYS 28 HD2 0.03 0.03 -0.08 -0.04 1.69 1.63 2hbpA13 LYS 28 HD3 0.02 -0.00 -0.21 -0.04 1.68 1.44 2hbpA13 LYS 28 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 2hbpA13 LYS 28 HE3 0.01 -0.06 -0.11 -0.04 2.99 2.80 2hbpA13 ILE 29 H -0.01 0.98 0.34 -0.55 8.25 9.00 2hbpA13 ILE 29 HA 0.15 0.18 0.98 -0.75 4.18 4.73 2hbpA13 ILE 29 HB -0.12 -0.07 0.01 -0.04 1.89 1.66 2hbpA13 ILE 29 HG12 -0.02 -0.08 -0.22 -0.04 1.49 1.12 2hbpA13 ILE 29 HG13 0.06 0.01 -0.17 -0.04 1.21 1.07 2hbpA13 ILE 29 HG23 -0.09 0.02 -0.19 -0.04 0.93 0.63 2hbpA13 ILE 29 HD13 -0.04 0.05 -0.33 -0.04 0.88 0.51 2hbpA13 HIS 30 H 0.14 0.73 0.37 -0.55 8.41 9.09 2hbpA13 HIS 30 HA -0.11 0.22 1.01 -0.75 4.63 5.00 2hbpA13 HIS 30 HB2 -0.12 0.25 0.21 -0.04 3.26 3.56 2hbpA13 HIS 30 HB3 -0.15 -0.08 0.09 -0.04 3.20 3.02 2hbpA13 HIS 30 HD2 -0.06 -0.09 -0.17 -0.04 6.97 6.61 2hbpA13 HIS 30 HE1 -0.05 0.01 -0.08 -0.04 7.75 7.59 2hbpA13 LEU 31 H -0.23 0.65 0.25 -0.55 8.37 8.49 2hbpA13 LEU 31 HA -0.17 0.23 0.89 -0.75 4.35 4.55 2hbpA13 LEU 31 HB2 -0.28 -0.05 -0.13 -0.04 1.64 1.14 2hbpA13 LEU 31 HB3 -0.32 -0.02 -0.30 -0.04 1.64 0.96 2hbpA13 LEU 31 HG -0.40 0.01 -0.57 -0.04 1.64 0.64 2hbpA13 LEU 31 HD13 -0.67 -0.01 -0.24 -0.04 0.93 -0.03 2hbpA13 LEU 31 HD23 -1.04 0.01 -0.42 -0.04 0.89 -0.59 2hbpA13 HIS 32 H 0.02 0.90 0.32 -0.55 8.41 9.10 2hbpA13 HIS 32 HA -0.07 0.25 1.04 -0.75 4.63 5.09 2hbpA13 HIS 32 HB2 -0.05 -0.00 0.05 -0.04 3.26 3.22 2hbpA13 HIS 32 HB3 -0.01 -0.05 0.19 -0.04 3.20 3.29 2hbpA13 HIS 32 HD2 -0.03 0.04 -0.08 -0.04 6.97 6.85 2hbpA13 HIS 32 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 2hbpA13 LYS 33 H -0.24 0.85 0.22 -0.55 8.42 8.70 2hbpA13 LYS 33 HA -0.10 0.12 0.50 -0.75 4.32 4.08 2hbpA13 LYS 33 HB2 -0.17 -0.15 0.02 -0.04 1.87 1.52 2hbpA13 LYS 33 HB3 -0.10 0.01 0.10 -0.04 1.79 1.76 2hbpA13 LYS 33 HG2 -0.14 0.14 -0.25 -0.04 1.46 1.16 2hbpA13 LYS 33 HG3 -0.11 -0.00 -0.13 -0.04 1.46 1.17 2hbpA13 LYS 33 HD2 -0.11 -0.04 -0.26 -0.04 1.69 1.24 2hbpA13 LYS 33 HD3 -0.13 -0.02 -0.19 -0.04 1.68 1.30 2hbpA13 LYS 33 HE2 -0.05 0.08 -0.03 -0.04 2.99 2.95 2hbpA13 LYS 33 HE3 -0.05 -0.05 -0.16 -0.04 2.99 2.68 2hbpA13 ALA 34 H -0.05 0.56 0.30 -0.55 8.40 8.67 2hbpA13 ALA 34 HA -0.02 0.07 0.36 -0.75 4.34 4.00 2hbpA13 ALA 34 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2hbpA13 ASN 35 H -0.11 -0.02 -0.59 -0.55 8.53 7.27 2hbpA13 ASN 35 HA -0.04 0.26 0.80 -0.75 4.76 5.03 2hbpA13 ASN 35 HB2 -0.04 -0.02 0.01 -0.04 2.88 2.79 2hbpA13 ASN 35 HB3 -0.06 -0.06 0.06 -0.04 2.79 2.69 2hbpA13 ASN 35 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 2hbpA13 ASN 35 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 2hbpA13 GLY 36 H -0.27 0.50 -0.37 -0.55 8.43 7.74 2hbpA13 GLY 36 HA2 -0.09 0.04 0.28 -0.51 4.01 3.73 2hbpA13 GLY 36 HA3 -0.01 0.11 0.36 -0.51 4.01 3.96 2hbpA13 VAL 37 H -0.15 -0.06 -0.71 -0.55 8.24 6.76 2hbpA13 VAL 37 HA -0.06 0.12 0.40 -0.75 4.13 3.83 2hbpA13 VAL 37 HB -0.11 -0.12 -0.04 -0.04 2.12 1.81 2hbpA13 VAL 37 HG13 -0.07 0.03 -0.03 -0.04 0.97 0.86 2hbpA13 VAL 37 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 2hbpA13 LYS 38 H -0.06 0.19 0.20 -0.55 8.42 8.19 2hbpA13 LYS 38 HA -0.08 0.26 1.19 -0.75 4.32 4.93 2hbpA13 LYS 38 HB2 0.03 0.06 -0.01 -0.04 1.87 1.91 2hbpA13 LYS 38 HB3 -0.05 -0.03 0.15 -0.04 1.79 1.82 2hbpA13 LYS 38 HG2 -0.15 0.00 -0.15 -0.04 1.46 1.12 2hbpA13 LYS 38 HG3 -0.04 0.05 -0.05 -0.04 1.46 1.38 2hbpA13 LYS 38 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 2hbpA13 LYS 38 HD3 0.08 -0.04 -0.08 -0.04 1.68 1.61 2hbpA13 LYS 38 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.90 2hbpA13 LYS 38 HE3 0.06 0.04 -0.04 -0.04 2.99 3.02 2hbpA13 ILE 39 H -0.17 0.75 0.35 -0.55 8.25 8.63 2hbpA13 ILE 39 HA -0.19 0.23 0.92 -0.75 4.18 4.39 2hbpA13 ILE 39 HB -0.19 -0.04 0.06 -0.04 1.89 1.68 2hbpA13 ILE 39 HG12 -0.19 0.05 -0.10 -0.04 1.49 1.21 2hbpA13 ILE 39 HG13 -0.23 -0.03 -0.34 -0.04 1.21 0.56 2hbpA13 ILE 39 HG23 -0.14 0.00 -0.23 -0.04 0.93 0.52 2hbpA13 ILE 39 HD13 -0.21 -0.00 -0.19 -0.04 0.88 0.44 2hbpA13 ALA 40 H -0.21 0.22 0.11 -0.55 8.40 7.97 2hbpA13 ALA 40 HA -0.24 0.26 0.88 -0.75 4.34 4.49 2hbpA13 ALA 40 HB3 -0.26 0.02 -0.04 -0.04 1.41 1.08 2hbpA13 VAL 41 H -0.12 0.58 0.26 -0.55 8.24 8.41 2hbpA13 VAL 41 HA -0.09 0.23 0.90 -0.75 4.13 4.42 2hbpA13 VAL 41 HB 0.04 0.00 0.08 -0.04 2.12 2.20 2hbpA13 VAL 41 HG13 -0.36 0.01 -0.18 -0.04 0.97 0.40 2hbpA13 VAL 41 HG23 0.04 0.01 -0.25 -0.04 0.95 0.71 2hbpA13 ALA 42 H 0.05 0.19 0.15 -0.55 8.40 8.25 2hbpA13 ALA 42 HA -0.02 0.12 1.09 -0.75 4.34 4.78 2hbpA13 ALA 42 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 2hbpA13 ALA 43 H -0.15 0.71 0.41 -0.55 8.40 8.82 2hbpA13 ALA 43 HA 0.02 -0.01 0.26 -0.75 4.34 3.86 2hbpA13 ALA 43 HB3 -0.39 0.02 0.03 -0.04 1.41 1.03 2hbpA13 ASP 44 H 0.02 0.00 -0.70 -0.55 8.40 7.17 2hbpA13 ASP 44 HA 0.31 0.20 0.35 -0.75 4.63 4.74 2hbpA13 ASP 44 HB2 0.19 0.08 0.08 -0.04 2.71 3.01 2hbpA13 ASP 44 HB3 0.25 0.00 0.06 -0.04 2.70 2.97 2hbpA13 LYS 45 H 0.09 0.21 -0.15 -0.55 8.42 8.02 2hbpA13 LYS 45 HA 0.04 0.30 0.99 -0.75 4.32 4.91 2hbpA13 LYS 45 HB2 -0.00 -0.14 0.25 -0.04 1.87 1.93 2hbpA13 LYS 45 HB3 0.05 0.07 0.06 -0.04 1.79 1.93 2hbpA13 LYS 45 HG2 0.10 0.02 -0.13 -0.04 1.46 1.41 2hbpA13 LYS 45 HG3 0.11 -0.03 0.04 -0.04 1.46 1.55 2hbpA13 LYS 45 HD2 0.10 0.04 0.02 -0.04 1.69 1.81 2hbpA13 LYS 45 HD3 0.11 -0.00 0.07 -0.04 1.68 1.82 2hbpA13 LYS 45 HE2 0.12 -0.06 0.11 -0.04 2.99 3.11 2hbpA13 LYS 45 HE3 0.26 0.04 0.11 -0.04 2.99 3.36 2hbpA13 LEU 46 H 0.08 0.35 -0.49 -0.55 8.37 7.77 2hbpA13 LEU 46 HA 0.02 0.02 0.65 -0.75 4.35 4.29 2hbpA13 LEU 46 HB2 0.12 -0.07 0.05 -0.04 1.64 1.71 2hbpA13 LEU 46 HB3 0.13 0.09 -0.05 -0.04 1.64 1.78 2hbpA13 LEU 46 HG 0.27 -0.01 0.09 -0.04 1.64 1.95 2hbpA13 LEU 46 HD13 0.30 -0.01 -0.17 -0.04 0.93 1.02 2hbpA13 LEU 46 HD23 0.40 -0.02 -0.14 -0.04 0.89 1.08 2hbpA13 SER 47 H 0.05 0.56 0.33 -0.55 8.46 8.85 2hbpA13 SER 47 HA 0.01 0.13 0.59 -0.75 4.49 4.46 2hbpA13 SER 47 HB2 -0.00 -0.11 0.21 -0.04 3.95 4.01 2hbpA13 SER 47 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 2hbpA13 ASN 48 H 0.01 0.27 0.25 -0.55 8.53 8.51 2hbpA13 ASN 48 HA 0.05 0.14 0.25 -0.75 4.76 4.44 2hbpA13 ASN 48 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 2hbpA13 ASN 48 HB3 0.03 0.04 0.08 -0.04 2.79 2.90 2hbpA13 ASN 48 HD21 0.01 -0.02 0.04 -0.04 7.03 7.01 2hbpA13 ASN 48 HD22 0.01 0.35 0.06 -0.04 7.74 8.12 2hbpA13 GLU 49 H -0.01 0.09 -0.29 -0.55 8.60 7.85 2hbpA13 GLU 49 HA -0.02 0.13 0.46 -0.75 4.29 4.11 2hbpA13 GLU 49 HB2 -0.06 -0.06 0.07 -0.04 2.09 2.00 2hbpA13 GLU 49 HB3 -0.08 0.08 -0.01 -0.04 1.99 1.95 2hbpA13 GLU 49 HG2 -0.04 0.07 0.02 -0.04 2.34 2.35 2hbpA13 GLU 49 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 2hbpA13 ASP 50 H -0.05 0.12 -0.16 -0.55 8.40 7.77 2hbpA13 ASP 50 HA -0.29 0.09 0.42 -0.75 4.63 4.09 2hbpA13 ASP 50 HB2 0.09 0.25 0.17 -0.04 2.71 3.19 2hbpA13 ASP 50 HB3 -0.04 -0.03 0.08 -0.04 2.70 2.67 2hbpA13 LEU 51 H 0.05 0.41 -0.36 -0.55 8.37 7.93 2hbpA13 LEU 51 HA 0.10 0.01 0.39 -0.75 4.35 4.10 2hbpA13 LEU 51 HB2 0.08 0.11 0.04 -0.04 1.64 1.83 2hbpA13 LEU 51 HB3 0.10 -0.11 -0.11 -0.04 1.64 1.48 2hbpA13 LEU 51 HG 0.14 0.04 -0.10 -0.04 1.64 1.68 2hbpA13 LEU 51 HD13 0.10 -0.05 -0.10 -0.04 0.93 0.84 2hbpA13 LEU 51 HD23 0.10 0.10 -0.39 -0.04 0.89 0.66 2hbpA13 ALA 52 H 0.04 0.61 -0.13 -0.55 8.40 8.37 2hbpA13 ALA 52 HA 0.03 -0.06 0.29 -0.75 4.34 3.85 2hbpA13 ALA 52 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 2hbpA13 TYR 53 H 0.07 0.35 -0.53 -0.55 8.29 7.64 2hbpA13 TYR 53 HA -0.06 0.11 0.59 -0.75 4.56 4.44 2hbpA13 TYR 53 HB2 -0.16 0.01 0.08 -0.04 3.06 2.95 2hbpA13 TYR 53 HB3 -0.26 0.13 0.20 -0.04 2.98 3.02 2hbpA13 TYR 53 HD2 -0.37 0.02 0.03 -0.04 7.15 6.78 2hbpA13 TYR 53 HE2 0.13 -0.03 -0.01 -0.04 6.85 6.90 2hbpA13 VAL 54 H -0.01 0.54 0.01 -0.55 8.24 8.24 2hbpA13 VAL 54 HA -0.53 0.06 0.26 -0.75 4.13 3.16 2hbpA13 VAL 54 HB 0.33 -0.00 0.06 -0.04 2.12 2.46 2hbpA13 VAL 54 HG13 0.08 0.10 0.09 -0.04 0.97 1.20 2hbpA13 VAL 54 HG23 -1.05 -0.02 -0.14 -0.04 0.95 -0.30 2hbpA13 GLU 55 H -0.06 0.79 -0.11 -0.55 8.60 8.67 2hbpA13 GLU 55 HA 0.01 -0.05 0.37 -0.75 4.29 3.87 2hbpA13 GLU 55 HB2 0.08 0.18 -0.41 -0.04 2.09 1.90 2hbpA13 GLU 55 HB3 0.06 -0.11 -0.09 -0.04 1.99 1.81 2hbpA13 GLU 55 HG2 0.03 0.24 -0.08 -0.04 2.34 2.49 2hbpA13 GLU 55 HG3 0.01 0.27 -0.12 -0.04 2.34 2.46 2hbpA13 LYS 56 H -0.10 0.21 -0.70 -0.55 8.42 7.28 2hbpA13 LYS 56 HA -0.04 0.08 0.50 -0.75 4.32 4.11 2hbpA13 LYS 56 HB2 -0.03 0.24 0.25 -0.04 1.87 2.28 2hbpA13 LYS 56 HB3 -0.10 0.08 0.15 -0.04 1.79 1.87 2hbpA13 LYS 56 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 2hbpA13 LYS 56 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2hbpA13 LYS 56 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.59 2hbpA13 LYS 56 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 2hbpA13 LYS 56 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.86 2hbpA13 LYS 56 HE3 -0.07 0.09 -0.38 -0.04 2.99 2.59 2hbpA13 ILE 57 H -0.25 0.39 -0.07 -0.55 8.25 7.77 2hbpA13 ILE 57 HA -0.06 0.03 0.35 -0.75 4.18 3.75 2hbpA13 ILE 57 HB -0.27 0.08 0.11 -0.04 1.89 1.77 2hbpA13 ILE 57 HG12 -0.27 -0.01 0.02 -0.04 1.49 1.19 2hbpA13 ILE 57 HG13 -0.62 0.28 0.07 -0.04 1.21 0.89 2hbpA13 ILE 57 HG23 0.26 -0.00 -0.08 -0.04 0.93 1.07 2hbpA13 ILE 57 HD13 -0.45 -0.03 -0.04 -0.04 0.88 0.32 2hbpA13 THR 58 H -0.10 0.35 -0.33 -0.55 8.28 7.65 2hbpA13 THR 58 HA 0.09 0.09 0.42 -0.75 4.39 4.23 2hbpA13 THR 58 HB 0.33 -0.06 -0.02 -0.04 4.32 4.53 2hbpA13 THR 58 HG23 0.22 -0.01 -0.05 -0.04 1.22 1.34 2hbpA13 GLY 59 H -0.06 0.54 -0.10 -0.55 8.43 8.27 2hbpA13 GLY 59 HA2 -0.10 0.05 0.38 -0.51 4.01 3.83 2hbpA13 GLY 59 HA3 -0.24 0.14 0.89 -0.51 4.01 4.29 2hbpA13 PHE 60 H -0.06 -0.06 -0.10 -0.55 8.34 7.57 2hbpA13 PHE 60 HA 0.02 0.14 0.53 -0.75 4.62 4.56 2hbpA13 PHE 60 HB2 0.02 -0.05 -0.01 -0.04 3.15 3.07 2hbpA13 PHE 60 HB3 0.05 -0.09 0.13 -0.04 3.06 3.11 2hbpA13 PHE 60 HD2 0.03 -0.02 -0.03 -0.04 7.28 7.22 2hbpA13 PHE 60 HE2 0.04 0.01 -0.02 -0.04 7.38 7.36 2hbpA13 PHE 60 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 2hbpA13 SER 61 H 0.25 0.21 0.14 -0.55 8.46 8.51 2hbpA13 SER 61 HA 0.10 0.19 0.63 -0.75 4.49 4.65 2hbpA13 SER 61 HB2 0.07 0.18 -0.08 -0.04 3.95 4.08 2hbpA13 SER 61 HB3 0.08 -0.02 0.10 -0.04 3.93 4.05 2hbpA13 LEU 62 H 0.10 0.27 -0.03 -0.55 8.37 8.17 2hbpA13 LEU 62 HA 0.36 0.24 0.78 -0.75 4.35 4.98 2hbpA13 LEU 62 HB2 0.13 0.00 -0.07 -0.04 1.64 1.66 2hbpA13 LEU 62 HB3 0.27 0.04 0.07 -0.04 1.64 1.98 2hbpA13 LEU 62 HG 0.07 0.03 -0.13 -0.04 1.64 1.56 2hbpA13 LEU 62 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.74 2hbpA13 LEU 62 HD23 0.13 0.01 -0.38 -0.04 0.89 0.61 2hbpA13 GLU 63 H 0.08 0.11 -0.39 -0.55 8.60 7.85 2hbpA13 GLU 63 HA 0.05 0.10 0.46 -0.75 4.29 4.15 2hbpA13 GLU 63 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 2hbpA13 GLU 63 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 2hbpA13 GLU 63 HG2 0.01 0.05 -0.04 -0.04 2.34 2.31 2hbpA13 GLU 63 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 2hbpA13 LYS 64 H -0.03 0.14 -0.27 -0.55 8.42 7.70 2hbpA13 LYS 64 HA -0.11 0.15 0.41 -0.75 4.32 4.02 2hbpA13 LYS 64 HB2 -0.25 0.05 0.10 -0.04 1.87 1.73 2hbpA13 LYS 64 HB3 -0.14 -0.02 0.06 -0.04 1.79 1.65 2hbpA13 LYS 64 HG2 -0.37 -0.08 -0.09 -0.04 1.46 0.89 2hbpA13 LYS 64 HG3 -1.13 0.04 -0.31 -0.04 1.46 0.02 2hbpA13 LYS 64 HD2 -0.14 0.01 0.01 -0.04 1.69 1.52 2hbpA13 LYS 64 HD3 -0.33 -0.01 -0.04 -0.04 1.68 1.25 2hbpA13 LYS 64 HE2 -0.17 0.00 0.01 -0.04 2.99 2.79 2hbpA13 LYS 64 HE3 -0.14 0.00 -0.01 -0.04 2.99 2.80 2hbpA13 PHE 65 H 0.08 0.21 -0.93 -0.55 8.34 7.15 2hbpA13 PHE 65 HA 0.02 0.18 0.80 -0.75 4.62 4.87 2hbpA13 PHE 65 HB2 0.03 0.06 0.03 -0.04 3.15 3.23 2hbpA13 PHE 65 HB3 0.03 0.08 -0.06 -0.04 3.06 3.08 2hbpA13 PHE 65 HD2 0.01 -0.05 -0.04 -0.04 7.28 7.16 2hbpA13 PHE 65 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 2hbpA13 PHE 65 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 2hbpA13 LYS 66 H 0.07 0.27 -0.22 -0.55 8.42 7.99 2hbpA13 LYS 66 HA 0.08 -0.02 0.61 -0.75 4.32 4.24 2hbpA13 LYS 66 HB2 0.03 0.17 0.20 -0.04 1.87 2.23 2hbpA13 LYS 66 HB3 0.03 -0.06 0.02 -0.04 1.79 1.75 2hbpA13 LYS 66 HG2 0.06 -0.08 0.03 -0.04 1.46 1.43 2hbpA13 LYS 66 HG3 0.08 0.06 0.14 -0.04 1.46 1.69 2hbpA13 LYS 66 HD2 0.03 0.03 0.07 -0.04 1.69 1.78 2hbpA13 LYS 66 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 2hbpA13 LYS 66 HE2 0.04 0.05 -0.07 -0.04 2.99 2.97 2hbpA13 LYS 66 HE3 0.05 -0.17 -0.16 -0.04 2.99 2.67 2hbpA13 ALA 67 H 0.04 0.07 0.21 -0.55 8.40 8.18 2hbpA13 ALA 67 HA 0.03 0.12 0.56 -0.75 4.34 4.29 2hbpA13 ALA 67 HB3 0.03 0.03 0.11 -0.04 1.41 1.55 2hbpA13 ASN 68 H 0.01 0.26 0.11 -0.55 8.53 8.36 2hbpA13 ASN 68 HA 0.00 0.10 0.19 -0.75 4.76 4.31 2hbpA13 ASN 68 HB2 0.01 0.15 -0.15 -0.04 2.88 2.85 2hbpA13 ASN 68 HB3 0.00 0.01 -0.09 -0.04 2.79 2.68 2hbpA13 ASN 68 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2hbpA13 ASN 68 HD22 0.00 -0.01 0.01 -0.04 7.74 7.71