============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 2 0.840 22.690 14.169 -19.619 -99.200 -91.000 TYR 14 0.840 19.836 0.815 -4.891 -99.200 -91.000 PHE 20 1.000 16.166 -8.333 7.427 -99.200 -91.000 PHE 49 1.000 23.578 -13.289 3.570 -99.200 -91.000 PHE 50 1.000 25.247 -4.021 4.486 -99.200 -91.000 PHE 60 1.000 20.815 -9.332 11.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hkyA11 ASP 1 HA -0.05 -0.07 0.13 -0.75 4.63 3.89 1hkyA11 ASP 1 HB2 -0.49 -0.09 0.08 -0.04 2.71 2.16 1hkyA11 ASP 1 HB3 -0.18 -0.03 0.05 -0.04 2.70 2.49 1hkyA11 TYR 2 H -0.61 0.04 0.03 -0.55 8.29 7.20 1hkyA11 TYR 2 HA 0.01 0.15 0.62 -0.75 4.56 4.58 1hkyA11 TYR 2 HB2 0.00 -0.21 0.19 -0.04 3.06 3.00 1hkyA11 TYR 2 HB3 0.00 0.00 0.06 -0.04 2.98 3.01 1hkyA11 TYR 2 HD2 0.00 0.08 -0.04 -0.04 7.15 7.15 1hkyA11 TYR 2 HE2 0.00 0.01 -0.01 -0.04 6.85 6.80 1hkyA11 LYS 3 H 0.26 0.06 0.06 -0.55 8.42 8.24 1hkyA11 LYS 3 HA 0.06 0.04 0.29 -0.75 4.32 3.95 1hkyA11 LYS 3 HB2 0.13 0.02 -0.01 -0.04 1.87 1.96 1hkyA11 LYS 3 HB3 0.08 -0.06 -0.31 -0.04 1.79 1.47 1hkyA11 LYS 3 HG2 0.04 -0.02 -0.44 -0.04 1.46 1.00 1hkyA11 LYS 3 HG3 0.06 -0.01 -0.12 -0.04 1.46 1.35 1hkyA11 LYS 3 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 1hkyA11 LYS 3 HD3 0.04 0.11 -0.18 -0.04 1.68 1.60 1hkyA11 LYS 3 HE2 0.03 -0.08 -0.10 -0.04 2.99 2.80 1hkyA11 LYS 3 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1hkyA11 ASP 4 H 0.03 0.12 0.11 -0.55 8.40 8.11 1hkyA11 ASP 4 HA -0.00 0.21 0.69 -0.75 4.63 4.77 1hkyA11 ASP 4 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.76 1hkyA11 ASP 4 HB3 0.00 -0.02 -0.04 -0.04 2.70 2.60 1hkyA11 ASP 5 H 0.04 -0.02 -0.05 -0.55 8.40 7.82 1hkyA11 ASP 5 HA 0.04 0.24 0.71 -0.75 4.63 4.86 1hkyA11 ASP 5 HB2 0.02 0.06 -0.17 -0.04 2.71 2.58 1hkyA11 ASP 5 HB3 0.02 -0.28 0.20 -0.04 2.70 2.60 1hkyA11 ASP 6 H 0.02 -0.06 0.23 -0.55 8.40 8.05 1hkyA11 ASP 6 HA 0.02 0.22 0.80 -0.75 4.63 4.92 1hkyA11 ASP 6 HB2 0.01 -0.05 -0.04 -0.04 2.71 2.60 1hkyA11 ASP 6 HB3 0.01 0.01 -0.04 -0.04 2.70 2.65 1hkyA11 ASP 7 H 0.02 -0.13 0.26 -0.55 8.40 7.99 1hkyA11 ASP 7 HA 0.02 0.23 0.99 -0.75 4.63 5.11 1hkyA11 ASP 7 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 1hkyA11 ASP 7 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 1hkyA11 LYS 8 H 0.02 0.11 0.16 -0.55 8.42 8.15 1hkyA11 LYS 8 HA 0.02 0.05 0.41 -0.75 4.32 4.05 1hkyA11 LYS 8 HB2 0.02 0.03 0.03 -0.04 1.87 1.90 1hkyA11 LYS 8 HB3 0.02 0.05 0.17 -0.04 1.79 1.99 1hkyA11 LYS 8 HG2 0.02 -0.09 0.13 -0.04 1.46 1.48 1hkyA11 LYS 8 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 1hkyA11 LYS 8 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1hkyA11 LYS 8 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1hkyA11 LYS 8 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1hkyA11 LYS 8 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 1hkyA11 VAL 9 H 0.01 0.19 0.18 -0.55 8.24 8.08 1hkyA11 VAL 9 HA 0.01 0.18 0.84 -0.75 4.13 4.41 1hkyA11 VAL 9 HB 0.01 0.00 0.16 -0.04 2.12 2.25 1hkyA11 VAL 9 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1hkyA11 VAL 9 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1hkyA11 LYS 10 H 0.01 0.18 0.19 -0.55 8.42 8.24 1hkyA11 LYS 10 HA 0.02 0.23 0.98 -0.75 4.32 4.80 1hkyA11 LYS 10 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 1hkyA11 LYS 10 HB3 0.03 -0.15 0.08 -0.04 1.79 1.71 1hkyA11 LYS 10 HG2 0.02 0.03 0.04 -0.04 1.46 1.52 1hkyA11 LYS 10 HG3 0.02 0.02 -0.24 -0.04 1.46 1.22 1hkyA11 LYS 10 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1hkyA11 LYS 10 HD3 0.02 -0.03 0.00 -0.04 1.68 1.64 1hkyA11 LYS 10 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1hkyA11 LYS 10 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1hkyA11 LEU 11 H 0.05 0.20 0.17 -0.55 8.37 8.24 1hkyA11 LEU 11 HA 0.04 0.21 0.89 -0.75 4.35 4.73 1hkyA11 LEU 11 HB2 0.08 0.01 0.09 -0.04 1.64 1.78 1hkyA11 LEU 11 HB3 0.13 0.02 0.17 -0.04 1.64 1.92 1hkyA11 LEU 11 HG 0.02 0.04 -0.04 -0.04 1.64 1.63 1hkyA11 LEU 11 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.68 1hkyA11 LEU 11 HD23 0.05 0.00 0.00 -0.04 0.89 0.90 1hkyA11 THR 12 H 0.05 -0.06 -0.09 -0.55 8.28 7.64 1hkyA11 THR 12 HA 0.06 0.01 0.31 -0.75 4.39 4.02 1hkyA11 THR 12 HB 0.12 0.14 0.05 -0.04 4.32 4.59 1hkyA11 THR 12 HG23 0.06 -0.03 0.08 -0.04 1.22 1.28 1hkyA11 CYS 13 H 0.10 0.12 0.18 -0.55 8.50 8.35 1hkyA11 CYS 13 HA 0.02 0.21 0.99 -0.75 4.58 5.04 1hkyA11 CYS 13 HB2 0.04 0.04 0.01 -0.04 2.97 3.02 1hkyA11 CYS 13 HB3 0.08 -0.03 0.10 -0.04 2.97 3.08 1hkyA11 TYR 14 H -0.27 0.28 0.21 -0.55 8.29 7.96 1hkyA11 TYR 14 HA 0.06 0.14 0.72 -0.75 4.56 4.73 1hkyA11 TYR 14 HB2 0.02 -0.09 0.06 -0.04 3.06 3.01 1hkyA11 TYR 14 HB3 0.04 0.07 -0.17 -0.04 2.98 2.88 1hkyA11 TYR 14 HD2 0.01 -0.03 -0.23 -0.04 7.15 6.87 1hkyA11 TYR 14 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 1hkyA11 GLN 15 H 0.15 0.20 0.06 -0.55 8.47 8.34 1hkyA11 GLN 15 HA -0.01 0.09 0.55 -0.75 4.36 4.24 1hkyA11 GLN 15 HB2 -0.03 -0.06 -0.29 -0.04 2.15 1.72 1hkyA11 GLN 15 HB3 -0.05 -0.07 -0.05 -0.04 2.02 1.81 1hkyA11 GLN 15 HG2 -0.08 0.10 0.16 -0.04 2.40 2.54 1hkyA11 GLN 15 HG3 -0.05 -0.03 -0.07 -0.04 2.39 2.20 1hkyA11 GLN 15 HE21 -0.04 -0.04 -0.15 -0.04 6.97 6.71 1hkyA11 GLN 15 HE22 -0.03 0.03 -0.10 -0.04 7.69 7.55 1hkyA11 ASN 16 H 0.11 0.21 0.06 -0.55 8.53 8.36 1hkyA11 ASN 16 HA -0.00 -0.01 0.64 -0.75 4.76 4.64 1hkyA11 ASN 16 HB2 0.00 0.04 0.19 -0.04 2.88 3.06 1hkyA11 ASN 16 HB3 0.04 0.04 0.16 -0.04 2.79 2.99 1hkyA11 ASN 16 HD21 0.15 -0.01 0.06 -0.04 7.03 7.19 1hkyA11 ASN 16 HD22 0.16 0.05 0.04 -0.04 7.74 7.96 1hkyA11 GLY 17 H -0.10 0.09 0.45 -0.55 8.43 8.32 1hkyA11 GLY 17 HA2 -0.19 0.05 0.31 -0.51 4.01 3.67 1hkyA11 GLY 17 HA3 -0.10 0.21 0.82 -0.51 4.01 4.43 1hkyA11 VAL 18 H -0.12 -0.03 -0.21 -0.55 8.24 7.33 1hkyA11 VAL 18 HA -0.11 -0.04 0.19 -0.75 4.13 3.41 1hkyA11 VAL 18 HB -0.16 0.25 0.12 -0.04 2.12 2.29 1hkyA11 VAL 18 HG13 -0.06 -0.03 0.05 -0.04 0.97 0.88 1hkyA11 VAL 18 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.71 1hkyA11 SER 19 H -0.09 -0.01 0.05 -0.55 8.46 7.87 1hkyA11 SER 19 HA -0.09 0.08 0.23 -0.75 4.49 3.95 1hkyA11 SER 19 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.92 1hkyA11 SER 19 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 1hkyA11 PHE 20 H 0.14 0.11 0.11 -0.55 8.34 8.14 1hkyA11 PHE 20 HA -0.05 0.35 0.82 -0.75 4.62 4.98 1hkyA11 PHE 20 HB2 0.03 -0.02 0.03 -0.04 3.15 3.15 1hkyA11 PHE 20 HB3 -0.32 -0.10 -0.04 -0.04 3.06 2.57 1hkyA11 PHE 20 HD2 -0.10 0.03 -0.33 -0.04 7.28 6.84 1hkyA11 PHE 20 HE2 -0.11 -0.00 -0.08 -0.04 7.38 7.15 1hkyA11 PHE 20 HZ -0.12 -0.02 -0.05 -0.04 7.32 7.08 1hkyA11 THR 21 H 0.15 0.46 0.40 -0.55 8.28 8.74 1hkyA11 THR 21 HA 0.11 0.13 0.71 -0.75 4.39 4.58 1hkyA11 THR 21 HB 0.05 -0.05 0.05 -0.04 4.32 4.33 1hkyA11 THR 21 HG23 0.07 0.00 -0.19 -0.04 1.22 1.07 1hkyA11 GLY 22 H 0.05 0.18 0.10 -0.55 8.43 8.22 1hkyA11 GLY 22 HA2 -0.01 0.22 0.51 -0.51 4.01 4.21 1hkyA11 GLY 22 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 1hkyA11 GLY 23 H -0.07 0.09 -1.07 -0.55 8.43 6.84 1hkyA11 GLY 23 HA2 -0.20 -0.02 0.07 -0.51 4.01 3.35 1hkyA11 GLY 23 HA3 -0.07 0.01 0.15 -0.51 4.01 3.58 1hkyA11 LYS 24 H 0.07 0.06 0.01 -0.55 8.42 8.00 1hkyA11 LYS 24 HA 0.10 0.21 0.59 -0.75 4.32 4.47 1hkyA11 LYS 24 HB2 0.07 -0.07 0.16 -0.04 1.87 1.98 1hkyA11 LYS 24 HB3 0.06 0.04 0.07 -0.04 1.79 1.92 1hkyA11 LYS 24 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 1hkyA11 LYS 24 HG3 0.04 0.08 -0.06 -0.04 1.46 1.48 1hkyA11 LYS 24 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 1hkyA11 LYS 24 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1hkyA11 LYS 24 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1hkyA11 LYS 24 HE3 0.02 0.11 -0.03 -0.04 2.99 3.04 1hkyA11 ALA 25 H 0.24 0.37 -0.19 -0.55 8.40 8.27 1hkyA11 ALA 25 HA -0.17 0.06 0.32 -0.75 4.34 3.79 1hkyA11 ALA 25 HB3 -0.17 0.00 -0.05 -0.04 1.41 1.15 1hkyA11 ILE 26 H -0.05 0.19 0.40 -0.55 8.25 8.24 1hkyA11 ILE 26 HA 0.00 0.07 0.38 -0.75 4.18 3.88 1hkyA11 ILE 26 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 1hkyA11 ILE 26 HG12 -0.01 0.05 -0.20 -0.04 1.49 1.29 1hkyA11 ILE 26 HG13 -0.08 0.10 -0.06 -0.04 1.21 1.13 1hkyA11 ILE 26 HG23 0.03 0.00 0.13 -0.04 0.93 1.06 1hkyA11 ILE 26 HD13 -0.03 -0.07 -0.49 -0.04 0.88 0.25 1hkyA11 SER 27 H -0.13 0.24 -0.37 -0.55 8.46 7.65 1hkyA11 SER 27 HA -0.04 0.12 0.37 -0.75 4.49 4.19 1hkyA11 SER 27 HB2 -0.04 0.14 -0.38 -0.04 3.95 3.64 1hkyA11 SER 27 HB3 -0.05 -0.12 -0.20 -0.04 3.93 3.51 1hkyA11 GLU 28 H -0.04 0.28 0.12 -0.55 8.60 8.42 1hkyA11 GLU 28 HA -0.06 -0.01 0.81 -0.75 4.29 4.28 1hkyA11 GLU 28 HB2 -0.01 -0.00 0.00 -0.04 2.09 2.04 1hkyA11 GLU 28 HB3 -0.02 0.23 0.24 -0.04 1.99 2.39 1hkyA11 GLU 28 HG2 -0.04 0.02 -0.17 -0.04 2.34 2.11 1hkyA11 GLU 28 HG3 -0.05 -0.24 -0.45 -0.04 2.34 1.57 1hkyA11 ALA 29 H -0.01 0.18 0.03 -0.55 8.40 8.06 1hkyA11 ALA 29 HA -0.01 0.28 0.86 -0.75 4.34 4.73 1hkyA11 ALA 29 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 1hkyA11 LYS 30 H -0.00 0.20 0.02 -0.55 8.42 8.08 1hkyA11 LYS 30 HA 0.01 0.24 0.96 -0.75 4.32 4.78 1hkyA11 LYS 30 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1hkyA11 LYS 30 HB3 0.00 0.01 0.21 -0.04 1.79 1.98 1hkyA11 LYS 30 HG2 0.01 0.02 0.05 -0.04 1.46 1.49 1hkyA11 LYS 30 HG3 0.01 0.10 0.09 -0.04 1.46 1.62 1hkyA11 LYS 30 HD2 0.01 0.03 -0.11 -0.04 1.69 1.57 1hkyA11 LYS 30 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1hkyA11 LYS 30 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1hkyA11 LYS 30 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1hkyA11 ALA 31 H 0.01 0.03 -0.23 -0.55 8.40 7.67 1hkyA11 ALA 31 HA 0.00 0.30 0.86 -0.75 4.34 4.75 1hkyA11 ALA 31 HB3 -0.00 -0.03 -0.09 -0.04 1.41 1.25 1hkyA11 ALA 32 H 0.00 0.15 0.10 -0.55 8.40 8.11 1hkyA11 ALA 32 HA 0.01 0.31 0.41 -0.75 4.34 4.32 1hkyA11 ALA 32 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 1hkyA11 SER 33 H 0.01 0.01 -0.04 -0.55 8.46 7.90 1hkyA11 SER 33 HA 0.03 0.29 0.86 -0.75 4.49 4.92 1hkyA11 SER 33 HB2 0.00 -0.12 0.06 -0.04 3.95 3.84 1hkyA11 SER 33 HB3 0.01 0.07 0.08 -0.04 3.93 4.05 1hkyA11 SER 34 H 0.06 0.33 0.07 -0.55 8.46 8.38 1hkyA11 SER 34 HA 0.09 0.01 0.26 -0.75 4.49 4.09 1hkyA11 SER 34 HB2 0.15 0.10 -0.07 -0.04 3.95 4.10 1hkyA11 SER 34 HB3 0.48 0.05 -0.02 -0.04 3.93 4.40 1hkyA11 GLN 35 H 0.01 0.07 -0.50 -0.55 8.47 7.51 1hkyA11 GLN 35 HA -0.05 0.14 0.33 -0.75 4.36 4.02 1hkyA11 GLN 35 HB2 -0.01 0.10 0.05 -0.04 2.15 2.25 1hkyA11 GLN 35 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1hkyA11 GLN 35 HG2 -0.01 0.06 -0.06 -0.04 2.40 2.34 1hkyA11 GLN 35 HG3 -0.03 0.00 -0.39 -0.04 2.39 1.94 1hkyA11 GLN 35 HE21 -0.04 -0.08 -0.35 -0.04 6.97 6.45 1hkyA11 GLN 35 HE22 -0.04 0.06 -0.03 -0.04 7.69 7.64 1hkyA11 ALA 36 H -0.03 0.25 -0.18 -0.55 8.40 7.90 1hkyA11 ALA 36 HA -0.04 0.12 0.41 -0.75 4.34 4.07 1hkyA11 ALA 36 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 1hkyA11 CYS 37 H -0.07 0.21 -0.44 -0.55 8.50 7.65 1hkyA11 CYS 37 HA -0.08 0.03 0.39 -0.75 4.58 4.16 1hkyA11 CYS 37 HB2 -0.20 0.17 -0.03 -0.04 2.97 2.87 1hkyA11 CYS 37 HB3 -0.01 -0.10 -0.00 -0.04 2.97 2.82 1hkyA11 GLN 38 H -0.21 0.36 -0.46 -0.55 8.47 7.61 1hkyA11 GLN 38 HA -0.44 0.07 0.46 -0.75 4.36 3.70 1hkyA11 GLN 38 HB2 -0.15 0.22 0.22 -0.04 2.15 2.40 1hkyA11 GLN 38 HB3 -0.15 0.01 -0.02 -0.04 2.02 1.82 1hkyA11 GLN 38 HG2 -0.63 -0.03 -0.12 -0.04 2.40 1.58 1hkyA11 GLN 38 HG3 -0.15 -0.09 -0.12 -0.04 2.39 1.99 1hkyA11 GLN 38 HE21 -0.60 -0.07 -0.06 -0.04 6.97 6.20 1hkyA11 GLN 38 HE22 -0.01 0.13 -0.04 -0.04 7.69 7.74 1hkyA11 GLU 39 H -0.11 0.38 -0.03 -0.55 8.60 8.29 1hkyA11 GLU 39 HA -0.06 0.11 0.41 -0.75 4.29 4.00 1hkyA11 GLU 39 HB2 -0.05 0.02 0.14 -0.04 2.09 2.16 1hkyA11 GLU 39 HB3 -0.04 0.02 -0.03 -0.04 1.99 1.90 1hkyA11 GLU 39 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.26 1hkyA11 GLU 39 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 1hkyA11 LEU 40 H -0.08 0.32 -0.33 -0.55 8.37 7.73 1hkyA11 LEU 40 HA -0.04 0.10 0.39 -0.75 4.35 4.04 1hkyA11 LEU 40 HB2 -0.04 0.04 0.04 -0.04 1.64 1.64 1hkyA11 LEU 40 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.58 1hkyA11 LEU 40 HG -0.03 -0.06 -0.12 -0.04 1.64 1.39 1hkyA11 LEU 40 HD13 -0.04 -0.00 -0.31 -0.04 0.93 0.53 1hkyA11 LEU 40 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.71 1hkyA11 CYS 41 H -0.11 0.45 -0.26 -0.55 8.50 8.04 1hkyA11 CYS 41 HA -0.04 -0.05 0.26 -0.75 4.58 3.98 1hkyA11 CYS 41 HB2 -0.14 0.32 0.16 -0.04 2.97 3.27 1hkyA11 CYS 41 HB3 -0.09 0.12 -0.09 -0.04 2.97 2.86 1hkyA11 GLU 42 H -0.07 0.23 -0.72 -0.55 8.60 7.49 1hkyA11 GLU 42 HA -0.04 0.07 0.40 -0.75 4.29 3.97 1hkyA11 GLU 42 HB2 -0.05 0.08 0.15 -0.04 2.09 2.22 1hkyA11 GLU 42 HB3 -0.03 -0.03 -0.06 -0.04 1.99 1.83 1hkyA11 GLU 42 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 1hkyA11 GLU 42 HG3 -0.04 -0.06 -0.02 -0.04 2.34 2.17 1hkyA11 LYS 43 H -0.04 0.33 -0.28 -0.55 8.42 7.88 1hkyA11 LYS 43 HA -0.02 0.05 0.47 -0.75 4.32 4.06 1hkyA11 LYS 43 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 1hkyA11 LYS 43 HB3 -0.03 0.04 0.13 -0.04 1.79 1.90 1hkyA11 LYS 43 HG2 -0.03 -0.10 0.02 -0.04 1.46 1.31 1hkyA11 LYS 43 HG3 -0.03 0.15 -0.24 -0.04 1.46 1.30 1hkyA11 LYS 43 HD2 -0.02 -0.06 -0.18 -0.04 1.69 1.39 1hkyA11 LYS 43 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 1hkyA11 LYS 43 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1hkyA11 LYS 43 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1hkyA11 ASP 44 H -0.03 0.23 -0.70 -0.55 8.40 7.35 1hkyA11 ASP 44 HA -0.02 0.08 0.75 -0.75 4.63 4.69 1hkyA11 ASP 44 HB2 -0.03 0.04 -0.06 -0.04 2.71 2.62 1hkyA11 ASP 44 HB3 -0.03 0.02 -0.06 -0.04 2.70 2.58 1hkyA11 ALA 45 H -0.02 0.07 0.17 -0.55 8.40 8.07 1hkyA11 ALA 45 HA -0.02 0.29 0.78 -0.75 4.34 4.64 1hkyA11 ALA 45 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 1hkyA11 LYS 46 H -0.02 0.02 0.06 -0.55 8.42 7.93 1hkyA11 LYS 46 HA -0.01 0.17 0.53 -0.75 4.32 4.25 1hkyA11 LYS 46 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.87 1hkyA11 LYS 46 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 1hkyA11 LYS 46 HG2 -0.00 0.05 0.02 -0.04 1.46 1.48 1hkyA11 LYS 46 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1hkyA11 LYS 46 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 1hkyA11 LYS 46 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1hkyA11 LYS 46 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1hkyA11 LYS 46 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 1hkyA11 CYS 47 H -0.03 0.09 -0.97 -0.55 8.50 7.05 1hkyA11 CYS 47 HA -0.02 -0.02 0.41 -0.75 4.58 4.20 1hkyA11 CYS 47 HB2 -0.02 -0.13 -0.11 -0.04 2.97 2.67 1hkyA11 CYS 47 HB3 -0.03 0.18 -0.12 -0.04 2.97 2.96 1hkyA11 ARG 48 H -0.03 -0.03 -0.09 -0.55 8.46 7.75 1hkyA11 ARG 48 HA -0.22 0.16 0.60 -0.75 4.34 4.13 1hkyA11 ARG 48 HB2 -0.26 -0.01 -0.12 -0.04 1.90 1.47 1hkyA11 ARG 48 HB3 -1.23 0.01 -0.00 -0.04 1.80 0.53 1hkyA11 ARG 48 HG2 -0.25 0.04 0.14 -0.04 1.67 1.55 1hkyA11 ARG 48 HG3 -0.17 0.05 -0.15 -0.04 1.67 1.36 1hkyA11 ARG 48 HD2 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1hkyA11 ARG 48 HD3 -0.47 -0.00 -0.05 -0.04 3.22 2.66 1hkyA11 PHE 49 H -0.01 0.56 0.25 -0.55 8.34 8.59 1hkyA11 PHE 49 HA 0.12 0.19 1.06 -0.75 4.62 5.23 1hkyA11 PHE 49 HB2 0.16 0.01 0.34 -0.04 3.15 3.61 1hkyA11 PHE 49 HB3 0.08 0.10 0.21 -0.04 3.06 3.42 1hkyA11 PHE 49 HD2 0.06 0.07 0.10 -0.04 7.28 7.47 1hkyA11 PHE 49 HE2 0.02 -0.04 0.01 -0.04 7.38 7.34 1hkyA11 PHE 49 HZ 0.02 -0.00 0.01 -0.04 7.32 7.30 1hkyA11 PHE 50 H 0.43 0.20 -0.06 -0.55 8.34 8.36 1hkyA11 PHE 50 HA 0.07 0.07 0.55 -0.75 4.62 4.56 1hkyA11 PHE 50 HB2 0.03 -0.15 -0.07 -0.04 3.15 2.92 1hkyA11 PHE 50 HB3 0.03 0.04 -0.05 -0.04 3.06 3.05 1hkyA11 PHE 50 HD2 0.06 -0.03 -0.19 -0.04 7.28 7.08 1hkyA11 PHE 50 HE2 0.06 0.04 -0.16 -0.04 7.38 7.28 1hkyA11 PHE 50 HZ 0.06 0.05 -0.16 -0.04 7.32 7.23 1hkyA11 THR 51 H 0.26 -0.04 0.07 -0.55 8.28 8.03 1hkyA11 THR 51 HA -0.06 -0.01 0.77 -0.75 4.39 4.33 1hkyA11 THR 51 HB 0.66 0.05 0.16 -0.04 4.32 5.15 1hkyA11 THR 51 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1hkyA11 LEU 52 H 0.12 0.35 0.29 -0.55 8.37 8.58 1hkyA11 LEU 52 HA 0.12 0.26 0.84 -0.75 4.35 4.81 1hkyA11 LEU 52 HB2 0.18 -0.09 -0.07 -0.04 1.64 1.63 1hkyA11 LEU 52 HB3 0.18 0.16 0.11 -0.04 1.64 2.05 1hkyA11 LEU 52 HG 0.06 -0.33 -0.14 -0.04 1.64 1.19 1hkyA11 LEU 52 HD13 0.05 0.05 -0.54 -0.04 0.93 0.45 1hkyA11 LEU 52 HD23 0.07 0.07 -0.22 -0.04 0.89 0.77 1hkyA11 ALA 53 H 0.05 0.18 0.16 -0.55 8.40 8.25 1hkyA11 ALA 53 HA 0.01 0.04 0.94 -0.75 4.34 4.57 1hkyA11 ALA 53 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 1hkyA11 SER 54 H 0.03 0.09 -0.18 -0.55 8.46 7.87 1hkyA11 SER 54 HA 0.02 0.14 0.31 -0.75 4.49 4.21 1hkyA11 SER 54 HB2 0.01 0.22 -0.22 -0.04 3.95 3.92 1hkyA11 SER 54 HB3 0.01 0.21 -0.16 -0.04 3.93 3.95 1hkyA11 GLY 55 H 0.03 -0.35 -0.91 -0.55 8.43 6.65 1hkyA11 GLY 55 HA2 0.01 0.07 0.24 -0.51 4.01 3.83 1hkyA11 GLY 55 HA3 0.01 0.09 0.40 -0.51 4.01 4.01 1hkyA11 LYS 56 H 0.03 -0.35 0.01 -0.55 8.42 7.56 1hkyA11 LYS 56 HA 0.02 0.07 0.67 -0.75 4.32 4.33 1hkyA11 LYS 56 HB2 0.03 0.05 -0.36 -0.04 1.87 1.55 1hkyA11 LYS 56 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 1hkyA11 LYS 56 HG2 0.03 0.07 0.02 -0.04 1.46 1.54 1hkyA11 LYS 56 HG3 0.02 0.05 0.24 -0.04 1.46 1.73 1hkyA11 LYS 56 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1hkyA11 LYS 56 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1hkyA11 LYS 56 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.93 1hkyA11 LYS 56 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1hkyA11 CYS 57 H 0.03 0.34 0.07 -0.55 8.50 8.39 1hkyA11 CYS 57 HA 0.11 0.13 0.68 -0.75 4.58 4.74 1hkyA11 CYS 57 HB2 0.02 -0.08 -0.01 -0.04 2.97 2.86 1hkyA11 CYS 57 HB3 0.10 0.01 -0.02 -0.04 2.97 3.02 1hkyA11 SER 58 H 0.12 -0.01 0.02 -0.55 8.46 8.04 1hkyA11 SER 58 HA -0.14 0.17 0.88 -0.75 4.49 4.65 1hkyA11 SER 58 HB2 0.06 -0.03 0.14 -0.04 3.95 4.08 1hkyA11 SER 58 HB3 -0.19 0.02 0.05 -0.04 3.93 3.77 1hkyA11 LEU 59 H -0.22 0.67 0.24 -0.55 8.37 8.52 1hkyA11 LEU 59 HA -0.02 0.09 0.70 -0.75 4.35 4.36 1hkyA11 LEU 59 HB2 -0.05 0.01 -0.17 -0.04 1.64 1.39 1hkyA11 LEU 59 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.55 1hkyA11 LEU 59 HG -0.10 0.29 -0.02 -0.04 1.64 1.77 1hkyA11 LEU 59 HD13 -0.04 0.02 -0.21 -0.04 0.93 0.66 1hkyA11 LEU 59 HD23 -0.01 -0.05 -0.23 -0.04 0.89 0.56 1hkyA11 PHE 60 H 0.17 0.40 0.04 -0.55 8.34 8.40 1hkyA11 PHE 60 HA 0.06 0.02 0.97 -0.75 4.62 4.92 1hkyA11 PHE 60 HB2 0.14 0.13 0.16 -0.04 3.15 3.53 1hkyA11 PHE 60 HB3 0.05 -0.04 -0.05 -0.04 3.06 2.98 1hkyA11 PHE 60 HD2 0.09 0.17 -0.20 -0.04 7.28 7.30 1hkyA11 PHE 60 HE2 0.15 0.00 -0.18 -0.04 7.38 7.32 1hkyA11 PHE 60 HZ 0.15 0.04 -0.15 -0.04 7.32 7.32 1hkyA11 ALA 61 H 0.14 0.10 0.11 -0.55 8.40 8.21 1hkyA11 ALA 61 HA 0.04 0.12 0.49 -0.75 4.34 4.22 1hkyA11 ALA 61 HB3 0.04 0.07 0.17 -0.04 1.41 1.65 1hkyA11 ASP 62 H 0.06 0.15 0.10 -0.55 8.40 8.16 1hkyA11 ASP 62 HA 0.17 0.09 0.47 -0.75 4.63 4.60 1hkyA11 ASP 62 HB2 0.05 -0.02 0.22 -0.04 2.71 2.91 1hkyA11 ASP 62 HB3 0.05 0.01 0.16 -0.04 2.70 2.88 1hkyA11 ASP 63 H 0.12 0.44 0.41 -0.55 8.40 8.83 1hkyA11 ASP 63 HA 0.01 0.12 0.54 -0.75 4.63 4.54 1hkyA11 ASP 63 HB2 0.07 0.03 -0.45 -0.04 2.71 2.32 1hkyA11 ASP 63 HB3 -0.01 -0.14 -0.01 -0.04 2.70 2.50 1hkyA11 ALA 64 H -0.06 -0.02 0.22 -0.55 8.40 8.00 1hkyA11 ALA 64 HA -0.20 0.17 0.60 -0.75 4.34 4.16 1hkyA11 ALA 64 HB3 -0.10 0.05 0.02 -0.04 1.41 1.34 1hkyA11 ALA 65 H -0.10 -0.13 0.20 -0.55 8.40 7.82 1hkyA11 ALA 65 HA -0.09 0.17 0.48 -0.75 4.34 4.15 1hkyA11 ALA 65 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1hkyA11 LEU 66 H -0.31 -0.13 -0.40 -0.55 8.37 6.99 1hkyA11 LEU 66 HA -0.28 0.06 0.42 -0.75 4.35 3.79 1hkyA11 LEU 66 HB2 -1.32 0.06 -0.05 -0.04 1.64 0.29 1hkyA11 LEU 66 HB3 -0.94 -0.11 -0.02 -0.04 1.64 0.54 1hkyA11 LEU 66 HG -0.57 -0.01 -0.14 -0.04 1.64 0.88 1hkyA11 LEU 66 HD13 -1.36 0.03 -0.09 -0.04 0.93 -0.53 1hkyA11 LEU 66 HD23 -0.53 -0.03 -0.14 -0.04 0.89 0.15 1hkyA11 ARG 67 H -0.11 0.13 0.41 -0.55 8.46 8.32 1hkyA11 ARG 67 HA -0.00 0.12 0.64 -0.75 4.34 4.34 1hkyA11 ARG 67 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1hkyA11 ARG 67 HB3 -0.05 0.12 -0.14 -0.04 1.80 1.69 1hkyA11 ARG 67 HG2 -0.02 0.04 -0.06 -0.04 1.67 1.58 1hkyA11 ARG 67 HG3 0.03 -0.13 0.03 -0.04 1.67 1.55 1hkyA11 ARG 67 HD2 0.02 0.21 -0.09 -0.04 3.22 3.32 1hkyA11 ARG 67 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 1hkyA11 PRO 68 HA 0.04 0.42 0.56 -0.51 4.44 4.95 1hkyA11 PRO 68 HB2 -0.01 -0.18 0.06 -0.04 2.28 2.12 1hkyA11 PRO 68 HB3 -0.04 0.24 0.15 -0.04 2.02 2.33 1hkyA11 PRO 68 HG2 0.04 0.00 0.04 -0.04 2.03 2.07 1hkyA11 PRO 68 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1hkyA11 PRO 68 HD2 0.07 0.11 0.24 -0.04 3.68 4.06 1hkyA11 PRO 68 HD3 0.25 0.14 0.18 -0.04 3.65 4.19 1hkyA11 THR 69 H -0.02 0.11 0.14 -0.55 8.28 7.96 1hkyA11 THR 69 HA 0.01 0.19 0.73 -0.75 4.39 4.57 1hkyA11 THR 69 HB 0.03 0.05 -0.21 -0.04 4.32 4.15 1hkyA11 THR 69 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 1hkyA11 LYS 70 H -0.02 -0.02 0.06 -0.55 8.42 7.89 1hkyA11 LYS 70 HA -0.02 -0.04 0.40 -0.75 4.32 3.91 1hkyA11 LYS 70 HB2 -0.00 0.08 -0.46 -0.04 1.87 1.45 1hkyA11 LYS 70 HB3 -0.01 0.01 0.06 -0.04 1.79 1.82 1hkyA11 LYS 70 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1hkyA11 LYS 70 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1hkyA11 LYS 70 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 1hkyA11 LYS 70 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.61 1hkyA11 LYS 70 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1hkyA11 LYS 70 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1hkyA11 SER 71 H -0.03 0.22 0.15 -0.55 8.46 8.26 1hkyA11 SER 71 HA -0.01 0.16 0.53 -0.75 4.49 4.41 1hkyA11 SER 71 HB2 -0.01 0.28 -0.16 -0.04 3.95 4.02 1hkyA11 SER 71 HB3 -0.03 -0.23 -0.01 -0.04 3.93 3.63 1hkyA11 ASP 72 H -0.01 0.25 0.07 -0.55 8.40 8.16 1hkyA11 ASP 72 HA -0.01 0.18 0.86 -0.75 4.63 4.91 1hkyA11 ASP 72 HB2 -0.01 0.05 0.22 -0.04 2.71 2.93 1hkyA11 ASP 72 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 1hkyA11 GLY 73 H -0.02 0.26 -0.05 -0.55 8.43 8.08 1hkyA11 GLY 73 HA2 -0.01 0.15 0.48 -0.51 4.01 4.12 1hkyA11 GLY 73 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 1hkyA11 ALA 74 H -0.02 0.00 -0.08 -0.55 8.40 7.76 1hkyA11 ALA 74 HA -0.00 -0.04 0.34 -0.75 4.34 3.89 1hkyA11 ALA 74 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 1hkyA11 VAL 75 H -0.02 0.71 0.20 -0.55 8.24 8.58 1hkyA11 VAL 75 HA -0.05 -0.18 0.61 -0.75 4.13 3.75 1hkyA11 VAL 75 HB 0.01 0.20 -0.13 -0.04 2.12 2.16 1hkyA11 VAL 75 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.92 1hkyA11 VAL 75 HG23 0.05 0.07 -0.11 -0.04 0.95 0.92 1hkyA11 SER 76 H -0.11 0.08 0.38 -0.55 8.46 8.27 1hkyA11 SER 76 HA -0.21 -0.03 1.00 -0.75 4.49 4.50 1hkyA11 SER 76 HB2 -0.12 0.11 0.19 -0.04 3.95 4.10 1hkyA11 SER 76 HB3 -0.21 0.04 0.09 -0.04 3.93 3.81 1hkyA11 GLY 77 H -0.57 0.60 0.26 -0.55 8.43 8.18 1hkyA11 GLY 77 HA2 -0.59 0.00 0.22 -0.51 4.01 3.13 1hkyA11 GLY 77 HA3 -0.14 0.08 0.55 -0.51 4.01 4.00 1hkyA11 ASN 78 H 0.08 0.15 0.06 -0.55 8.53 8.27 1hkyA11 ASN 78 HA 0.32 0.21 0.97 -0.75 4.76 5.51 1hkyA11 ASN 78 HB2 0.08 -0.02 -0.06 -0.04 2.88 2.84 1hkyA11 ASN 78 HB3 0.16 0.05 -0.07 -0.04 2.79 2.89 1hkyA11 ASN 78 HD21 0.16 0.04 0.04 -0.04 7.03 7.23 1hkyA11 ASN 78 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 1hkyA11 LYS 79 H 0.23 0.11 0.14 -0.55 8.42 8.34 1hkyA11 LYS 79 HA 0.09 0.11 0.50 -0.75 4.32 4.27 1hkyA11 LYS 79 HB2 -0.10 0.09 0.19 -0.04 1.87 2.01 1hkyA11 LYS 79 HB3 0.03 -0.15 0.21 -0.04 1.79 1.84 1hkyA11 LYS 79 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1hkyA11 LYS 79 HG3 -0.07 0.05 0.06 -0.04 1.46 1.46 1hkyA11 LYS 79 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 1hkyA11 LYS 79 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.52 1hkyA11 LYS 79 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 1hkyA11 LYS 79 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1hkyA11 ARG 80 H 0.09 0.09 0.09 -0.55 8.46 8.19 1hkyA11 ARG 80 HA 0.05 0.19 0.87 -0.75 4.34 4.69 1hkyA11 ARG 80 HB2 0.03 0.02 0.00 -0.04 1.90 1.92 1hkyA11 ARG 80 HB3 0.05 -0.01 0.10 -0.04 1.80 1.90 1hkyA11 ARG 80 HG2 0.03 0.01 -0.06 -0.04 1.67 1.61 1hkyA11 ARG 80 HG3 0.03 -0.06 -0.06 -0.04 1.67 1.53 1hkyA11 ARG 80 HD2 0.02 0.04 -0.01 -0.04 3.22 3.22 1hkyA11 ARG 80 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 1hkyA11 CYS 81 H 0.04 0.20 -0.03 -0.55 8.50 8.16 1hkyA11 CYS 81 HA 0.02 0.11 0.60 -0.75 4.58 4.56 1hkyA11 CYS 81 HB2 -0.01 0.01 0.03 -0.04 2.97 2.96 1hkyA11 CYS 81 HB3 0.03 0.07 -0.16 -0.04 2.97 2.87 1hkyA11 ILE 82 H 0.01 0.27 0.06 -0.55 8.25 8.05 1hkyA11 ILE 82 HA 0.00 0.09 0.56 -0.75 4.18 4.08 1hkyA11 ILE 82 HB 0.01 0.10 -0.15 -0.04 1.89 1.82 1hkyA11 ILE 82 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.33 1hkyA11 ILE 82 HG13 0.01 -0.02 0.11 -0.04 1.21 1.27 1hkyA11 ILE 82 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1hkyA11 ILE 82 HD13 0.01 0.01 0.04 -0.04 0.88 0.91 1hkyA11 LEU 83 H 0.00 0.21 0.17 -0.55 8.37 8.20 1hkyA11 LEU 83 HA 0.00 0.20 0.92 -0.75 4.35 4.72 1hkyA11 LEU 83 HB2 0.00 0.06 0.01 -0.04 1.64 1.67 1hkyA11 LEU 83 HB3 -0.00 0.04 -0.06 -0.04 1.64 1.57 1hkyA11 LEU 83 HG -0.00 -0.07 0.07 -0.04 1.64 1.59 1hkyA11 LEU 83 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 1hkyA11 LEU 83 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1hkyA11 LEU 84 H 0.00 0.20 0.15 -0.55 8.37 8.17 1hkyA11 LEU 84 HA 0.01 0.16 0.97 -0.75 4.35 4.73 1hkyA11 LEU 84 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 1hkyA11 LEU 84 HB3 0.01 0.12 -0.03 -0.04 1.64 1.70 1hkyA11 LEU 84 HG 0.01 0.05 -0.04 -0.04 1.64 1.61 1hkyA11 LEU 84 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 1hkyA11 LEU 84 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1hkyA11 GLU 85 H 0.01 0.12 0.14 -0.55 8.60 8.31 1hkyA11 GLU 85 HA 0.00 0.08 0.50 -0.75 4.29 4.12 1hkyA11 GLU 85 HB2 0.01 0.04 0.00 -0.04 2.09 2.10 1hkyA11 GLU 85 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1hkyA11 GLU 85 HG2 0.01 -0.06 0.18 -0.04 2.34 2.42 1hkyA11 GLU 85 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 1hkyA11 ASP 86 H 0.00 0.22 0.09 -0.55 8.40 8.17 1hkyA11 ASP 86 HA 0.00 0.23 0.65 -0.75 4.63 4.76 1hkyA11 ASP 86 HB2 0.00 0.02 -0.00 -0.04 2.71 2.68 1hkyA11 ASP 86 HB3 0.00 0.00 0.06 -0.04 2.70 2.72