============================================================================= 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 29.159 11.371 -12.527 -99.200 -91.000 TYR 14 0.840 16.484 -9.634 0.358 -99.200 -91.000 PHE 20 1.000 16.181 -7.917 6.944 -99.200 -91.000 PHE 49 1.000 23.340 -13.060 3.064 -99.200 -91.000 PHE 50 1.000 25.207 -3.705 4.187 -99.200 -91.000 PHE 60 1.000 20.835 -9.274 10.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hkyA16 ASP 1 HA -0.42 -0.12 0.15 -0.75 4.63 3.48 1hkyA16 ASP 1 HB2 -0.22 -0.22 0.12 -0.04 2.71 2.36 1hkyA16 ASP 1 HB3 -0.19 -0.06 0.07 -0.04 2.70 2.48 1hkyA16 TYR 2 H -0.55 -0.04 0.06 -0.55 8.29 7.22 1hkyA16 TYR 2 HA 0.00 0.14 0.58 -0.75 4.56 4.53 1hkyA16 TYR 2 HB2 0.00 -0.01 0.04 -0.04 3.06 3.06 1hkyA16 TYR 2 HB3 0.00 -0.06 0.17 -0.04 2.98 3.04 1hkyA16 TYR 2 HD2 0.00 0.02 0.00 -0.04 7.15 7.13 1hkyA16 TYR 2 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 1hkyA16 LYS 3 H 0.15 -0.03 0.14 -0.55 8.42 8.13 1hkyA16 LYS 3 HA 0.06 -0.07 0.35 -0.75 4.32 3.90 1hkyA16 LYS 3 HB2 0.07 0.25 -0.28 -0.04 1.87 1.87 1hkyA16 LYS 3 HB3 0.04 -0.20 0.21 -0.04 1.79 1.80 1hkyA16 LYS 3 HG2 0.04 -0.03 0.06 -0.04 1.46 1.50 1hkyA16 LYS 3 HG3 0.08 -0.05 -0.08 -0.04 1.46 1.36 1hkyA16 LYS 3 HD2 0.04 0.04 -0.02 -0.04 1.69 1.71 1hkyA16 LYS 3 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1hkyA16 LYS 3 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.92 1hkyA16 LYS 3 HE3 0.06 0.05 -0.07 -0.04 2.99 2.99 1hkyA16 ASP 4 H 0.03 -0.04 0.14 -0.55 8.40 7.98 1hkyA16 ASP 4 HA 0.02 0.11 0.50 -0.75 4.63 4.51 1hkyA16 ASP 4 HB2 0.01 -0.08 0.15 -0.04 2.71 2.75 1hkyA16 ASP 4 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1hkyA16 ASP 5 H 0.01 -0.02 0.12 -0.55 8.40 7.96 1hkyA16 ASP 5 HA 0.00 -0.05 0.37 -0.75 4.63 4.20 1hkyA16 ASP 5 HB2 0.00 -0.07 -0.06 -0.04 2.71 2.55 1hkyA16 ASP 5 HB3 0.01 0.29 -0.20 -0.04 2.70 2.76 1hkyA16 ASP 6 H -0.00 -0.05 0.20 -0.55 8.40 8.00 1hkyA16 ASP 6 HA -0.01 0.39 0.84 -0.75 4.63 5.09 1hkyA16 ASP 6 HB2 0.00 -0.11 -0.04 -0.04 2.71 2.52 1hkyA16 ASP 6 HB3 -0.00 -0.02 -0.07 -0.04 2.70 2.57 1hkyA16 ASP 7 H -0.00 0.03 0.26 -0.55 8.40 8.14 1hkyA16 ASP 7 HA -0.01 0.15 0.55 -0.75 4.63 4.57 1hkyA16 ASP 7 HB2 -0.00 -0.06 -0.17 -0.04 2.71 2.44 1hkyA16 ASP 7 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.65 1hkyA16 LYS 8 H -0.01 0.13 0.12 -0.55 8.42 8.11 1hkyA16 LYS 8 HA -0.01 0.19 0.91 -0.75 4.32 4.66 1hkyA16 LYS 8 HB2 -0.01 -0.09 0.22 -0.04 1.87 1.95 1hkyA16 LYS 8 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 1hkyA16 LYS 8 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 1hkyA16 LYS 8 HG3 -0.00 0.05 -0.14 -0.04 1.46 1.32 1hkyA16 LYS 8 HD2 -0.00 -0.06 -0.08 -0.04 1.69 1.51 1hkyA16 LYS 8 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1hkyA16 LYS 8 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1hkyA16 LYS 8 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 1hkyA16 VAL 9 H -0.01 0.06 0.15 -0.55 8.24 7.89 1hkyA16 VAL 9 HA -0.02 0.21 0.79 -0.75 4.13 4.36 1hkyA16 VAL 9 HB -0.02 0.02 0.11 -0.04 2.12 2.20 1hkyA16 VAL 9 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1hkyA16 VAL 9 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.88 1hkyA16 LYS 10 H -0.03 0.12 0.14 -0.55 8.42 8.10 1hkyA16 LYS 10 HA -0.02 0.04 0.52 -0.75 4.32 4.10 1hkyA16 LYS 10 HB2 -0.04 -0.03 0.21 -0.04 1.87 1.96 1hkyA16 LYS 10 HB3 -0.05 0.11 0.04 -0.04 1.79 1.84 1hkyA16 LYS 10 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 1hkyA16 LYS 10 HG3 -0.05 -0.04 0.10 -0.04 1.46 1.44 1hkyA16 LYS 10 HD2 -0.12 0.06 0.05 -0.04 1.69 1.65 1hkyA16 LYS 10 HD3 -0.10 0.01 0.08 -0.04 1.68 1.63 1hkyA16 LYS 10 HE2 -0.11 -0.03 0.04 -0.04 2.99 2.85 1hkyA16 LYS 10 HE3 -0.07 -0.04 0.05 -0.04 2.99 2.89 1hkyA16 LEU 11 H -0.01 0.02 0.33 -0.55 8.37 8.16 1hkyA16 LEU 11 HA -0.00 0.18 0.84 -0.75 4.35 4.61 1hkyA16 LEU 11 HB2 -0.00 0.04 -0.07 -0.04 1.64 1.57 1hkyA16 LEU 11 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1hkyA16 LEU 11 HG 0.00 0.01 0.11 -0.04 1.64 1.72 1hkyA16 LEU 11 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.67 1hkyA16 LEU 11 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1hkyA16 THR 12 H 0.01 -0.07 0.26 -0.55 8.28 7.93 1hkyA16 THR 12 HA 0.04 0.21 0.86 -0.75 4.39 4.74 1hkyA16 THR 12 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 1hkyA16 THR 12 HG23 0.02 0.10 -0.09 -0.04 1.22 1.21 1hkyA16 CYS 13 H 0.08 0.11 0.09 -0.55 8.50 8.24 1hkyA16 CYS 13 HA 0.13 -0.27 0.40 -0.75 4.58 4.08 1hkyA16 CYS 13 HB2 0.04 0.23 -0.10 -0.04 2.97 3.11 1hkyA16 CYS 13 HB3 0.06 0.03 0.31 -0.04 2.97 3.33 1hkyA16 TYR 14 H 0.12 0.20 0.25 -0.55 8.29 8.31 1hkyA16 TYR 14 HA 0.01 0.26 0.91 -0.75 4.56 4.98 1hkyA16 TYR 14 HB2 0.04 -0.04 -0.07 -0.04 3.06 2.96 1hkyA16 TYR 14 HB3 0.00 -0.13 0.04 -0.04 2.98 2.85 1hkyA16 TYR 14 HD2 -0.00 -0.03 -0.06 -0.04 7.15 7.02 1hkyA16 TYR 14 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1hkyA16 GLN 15 H 0.24 0.11 -0.06 -0.55 8.47 8.22 1hkyA16 GLN 15 HA -0.12 0.21 0.93 -0.75 4.36 4.63 1hkyA16 GLN 15 HB2 0.19 -0.01 0.06 -0.04 2.15 2.36 1hkyA16 GLN 15 HB3 -0.14 0.01 0.07 -0.04 2.02 1.92 1hkyA16 GLN 15 HG2 -0.10 0.00 -0.01 -0.04 2.40 2.25 1hkyA16 GLN 15 HG3 -0.15 0.04 -0.11 -0.04 2.39 2.13 1hkyA16 GLN 15 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 1hkyA16 GLN 15 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 1hkyA16 ASN 16 H -0.06 0.28 0.02 -0.55 8.53 8.23 1hkyA16 ASN 16 HA -0.04 -0.02 0.85 -0.75 4.76 4.79 1hkyA16 ASN 16 HB2 -0.03 0.02 0.19 -0.04 2.88 3.03 1hkyA16 ASN 16 HB3 -0.01 0.04 0.06 -0.04 2.79 2.84 1hkyA16 ASN 16 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 1hkyA16 ASN 16 HD22 0.01 0.07 -0.11 -0.04 7.74 7.67 1hkyA16 GLY 17 H -0.07 0.23 -0.05 -0.55 8.43 7.99 1hkyA16 GLY 17 HA2 -0.04 0.11 0.61 -0.51 4.01 4.18 1hkyA16 GLY 17 HA3 -0.03 0.12 0.34 -0.51 4.01 3.93 1hkyA16 VAL 18 H -0.10 0.11 -0.16 -0.55 8.24 7.54 1hkyA16 VAL 18 HA -0.08 0.19 0.62 -0.75 4.13 4.12 1hkyA16 VAL 18 HB -0.18 0.07 -0.05 -0.04 2.12 1.93 1hkyA16 VAL 18 HG13 -0.07 -0.04 -0.05 -0.04 0.97 0.77 1hkyA16 VAL 18 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.72 1hkyA16 SER 19 H -0.08 0.34 0.32 -0.55 8.46 8.48 1hkyA16 SER 19 HA -0.14 0.24 0.63 -0.75 4.49 4.46 1hkyA16 SER 19 HB2 0.03 0.06 0.15 -0.04 3.95 4.14 1hkyA16 SER 19 HB3 -0.00 0.02 0.13 -0.04 3.93 4.04 1hkyA16 PHE 20 H 0.12 0.21 0.13 -0.55 8.34 8.24 1hkyA16 PHE 20 HA -0.04 0.33 0.76 -0.75 4.62 4.91 1hkyA16 PHE 20 HB2 0.08 -0.02 -0.07 -0.04 3.15 3.10 1hkyA16 PHE 20 HB3 -0.18 -0.06 -0.14 -0.04 3.06 2.64 1hkyA16 PHE 20 HD2 -0.07 0.10 -0.38 -0.04 7.28 6.88 1hkyA16 PHE 20 HE2 -0.13 -0.05 -0.11 -0.04 7.38 7.05 1hkyA16 PHE 20 HZ -0.15 -0.05 -0.07 -0.04 7.32 7.01 1hkyA16 THR 21 H 0.15 0.73 0.28 -0.55 8.28 8.88 1hkyA16 THR 21 HA 0.11 0.08 0.51 -0.75 4.39 4.33 1hkyA16 THR 21 HB 0.08 0.08 -0.06 -0.04 4.32 4.39 1hkyA16 THR 21 HG23 0.06 -0.00 -0.26 -0.04 1.22 0.97 1hkyA16 GLY 22 H 0.04 0.17 0.12 -0.55 8.43 8.21 1hkyA16 GLY 22 HA2 -0.02 0.16 0.66 -0.51 4.01 4.30 1hkyA16 GLY 22 HA3 0.01 0.00 0.44 -0.51 4.01 3.95 1hkyA16 GLY 23 H -0.08 0.15 -0.80 -0.55 8.43 7.15 1hkyA16 GLY 23 HA2 -0.16 -0.07 -0.07 -0.51 4.01 3.20 1hkyA16 GLY 23 HA3 -0.07 0.06 0.11 -0.51 4.01 3.60 1hkyA16 LYS 24 H 0.06 0.04 -0.04 -0.55 8.42 7.92 1hkyA16 LYS 24 HA 0.09 0.26 0.85 -0.75 4.32 4.76 1hkyA16 LYS 24 HB2 0.04 -0.09 0.13 -0.04 1.87 1.90 1hkyA16 LYS 24 HB3 0.05 0.03 0.07 -0.04 1.79 1.89 1hkyA16 LYS 24 HG2 0.03 0.13 -0.09 -0.04 1.46 1.49 1hkyA16 LYS 24 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 1hkyA16 LYS 24 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1hkyA16 LYS 24 HD3 0.03 0.04 -0.05 -0.04 1.68 1.65 1hkyA16 LYS 24 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1hkyA16 LYS 24 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1hkyA16 ALA 25 H 0.20 0.23 -0.17 -0.55 8.40 8.11 1hkyA16 ALA 25 HA -0.10 0.07 0.46 -0.75 4.34 4.02 1hkyA16 ALA 25 HB3 -0.28 0.01 -0.05 -0.04 1.41 1.04 1hkyA16 ILE 26 H -0.06 0.16 0.33 -0.55 8.25 8.13 1hkyA16 ILE 26 HA -0.01 0.11 0.43 -0.75 4.18 3.96 1hkyA16 ILE 26 HB -0.01 0.01 0.13 -0.04 1.89 1.99 1hkyA16 ILE 26 HG12 -0.05 0.04 -0.47 -0.04 1.49 0.96 1hkyA16 ILE 26 HG13 -0.02 0.03 -0.16 -0.04 1.21 1.03 1hkyA16 ILE 26 HG23 0.03 0.01 0.18 -0.04 0.93 1.10 1hkyA16 ILE 26 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.69 1hkyA16 SER 27 H -0.13 0.17 -0.35 -0.55 8.46 7.60 1hkyA16 SER 27 HA -0.04 0.14 0.43 -0.75 4.49 4.25 1hkyA16 SER 27 HB2 -0.05 -0.01 -0.48 -0.04 3.95 3.38 1hkyA16 SER 27 HB3 -0.06 -0.09 -0.19 -0.04 3.93 3.55 1hkyA16 GLU 28 H -0.04 0.29 0.11 -0.55 8.60 8.42 1hkyA16 GLU 28 HA -0.05 0.04 0.79 -0.75 4.29 4.31 1hkyA16 GLU 28 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.98 1hkyA16 GLU 28 HB3 -0.02 0.24 0.19 -0.04 1.99 2.36 1hkyA16 GLU 28 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.09 1hkyA16 GLU 28 HG3 -0.05 -0.23 -0.45 -0.04 2.34 1.57 1hkyA16 ALA 29 H -0.00 0.24 0.00 -0.55 8.40 8.09 1hkyA16 ALA 29 HA -0.01 0.23 0.96 -0.75 4.34 4.77 1hkyA16 ALA 29 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29 1hkyA16 LYS 30 H 0.00 0.23 0.07 -0.55 8.42 8.17 1hkyA16 LYS 30 HA 0.02 -0.00 0.54 -0.75 4.32 4.12 1hkyA16 LYS 30 HB2 0.01 0.08 0.11 -0.04 1.87 2.03 1hkyA16 LYS 30 HB3 0.01 0.03 0.15 -0.04 1.79 1.93 1hkyA16 LYS 30 HG2 0.00 0.03 0.11 -0.04 1.46 1.57 1hkyA16 LYS 30 HG3 0.00 -0.08 0.18 -0.04 1.46 1.52 1hkyA16 LYS 30 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1hkyA16 LYS 30 HD3 0.01 0.02 0.07 -0.04 1.68 1.74 1hkyA16 LYS 30 HE2 0.01 0.01 0.05 -0.04 2.99 3.01 1hkyA16 LYS 30 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 1hkyA16 ALA 31 H 0.02 0.07 0.28 -0.55 8.40 8.23 1hkyA16 ALA 31 HA 0.01 0.21 0.81 -0.75 4.34 4.62 1hkyA16 ALA 31 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.31 1hkyA16 ALA 32 H 0.01 0.12 0.15 -0.55 8.40 8.14 1hkyA16 ALA 32 HA 0.02 0.28 0.78 -0.75 4.34 4.67 1hkyA16 ALA 32 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1hkyA16 SER 33 H 0.02 -0.00 0.03 -0.55 8.46 7.95 1hkyA16 SER 33 HA 0.03 0.33 0.85 -0.75 4.49 4.95 1hkyA16 SER 33 HB2 0.01 -0.16 0.01 -0.04 3.95 3.77 1hkyA16 SER 33 HB3 0.01 0.20 0.00 -0.04 3.93 4.11 1hkyA16 SER 34 H 0.05 0.33 0.08 -0.55 8.46 8.37 1hkyA16 SER 34 HA 0.07 0.04 0.33 -0.75 4.49 4.18 1hkyA16 SER 34 HB2 0.06 0.09 -0.09 -0.04 3.95 3.96 1hkyA16 SER 34 HB3 0.21 0.02 -0.02 -0.04 3.93 4.10 1hkyA16 GLN 35 H -0.00 0.11 -0.36 -0.55 8.47 7.68 1hkyA16 GLN 35 HA -0.05 0.13 0.31 -0.75 4.36 3.99 1hkyA16 GLN 35 HB2 -0.02 0.10 0.05 -0.04 2.15 2.24 1hkyA16 GLN 35 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1hkyA16 GLN 35 HG2 -0.03 -0.02 -0.28 -0.04 2.40 2.03 1hkyA16 GLN 35 HG3 -0.02 0.07 -0.05 -0.04 2.39 2.35 1hkyA16 GLN 35 HE21 -0.02 -0.03 -0.45 -0.04 6.97 6.43 1hkyA16 GLN 35 HE22 -0.01 0.02 -0.08 -0.04 7.69 7.57 1hkyA16 ALA 36 H -0.02 0.26 -0.35 -0.55 8.40 7.75 1hkyA16 ALA 36 HA -0.03 0.12 0.46 -0.75 4.34 4.13 1hkyA16 ALA 36 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 1hkyA16 CYS 37 H -0.04 0.22 -0.23 -0.55 8.50 7.90 1hkyA16 CYS 37 HA -0.04 0.03 0.39 -0.75 4.58 4.20 1hkyA16 CYS 37 HB2 -0.10 0.12 -0.02 -0.04 2.97 2.92 1hkyA16 CYS 37 HB3 0.06 -0.11 0.04 -0.04 2.97 2.92 1hkyA16 GLN 38 H -0.15 0.39 -0.50 -0.55 8.47 7.67 1hkyA16 GLN 38 HA -0.34 0.06 0.45 -0.75 4.36 3.78 1hkyA16 GLN 38 HB2 -0.13 0.18 0.14 -0.04 2.15 2.30 1hkyA16 GLN 38 HB3 -0.15 0.01 -0.05 -0.04 2.02 1.79 1hkyA16 GLN 38 HG2 -0.39 0.00 -0.15 -0.04 2.40 1.83 1hkyA16 GLN 38 HG3 -0.14 -0.04 -0.17 -0.04 2.39 2.00 1hkyA16 GLN 38 HE21 -0.25 -0.04 -0.19 -0.04 6.97 6.45 1hkyA16 GLN 38 HE22 -0.11 -0.04 -0.18 -0.04 7.69 7.32 1hkyA16 GLU 39 H -0.08 0.42 -0.03 -0.55 8.60 8.37 1hkyA16 GLU 39 HA -0.06 0.09 0.39 -0.75 4.29 3.96 1hkyA16 GLU 39 HB2 -0.04 0.05 0.15 -0.04 2.09 2.21 1hkyA16 GLU 39 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 1hkyA16 GLU 39 HG2 -0.05 -0.00 0.03 -0.04 2.34 2.28 1hkyA16 GLU 39 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.27 1hkyA16 LEU 40 H -0.07 0.33 -0.43 -0.55 8.37 7.65 1hkyA16 LEU 40 HA -0.04 0.09 0.41 -0.75 4.35 4.06 1hkyA16 LEU 40 HB2 -0.03 0.07 0.03 -0.04 1.64 1.67 1hkyA16 LEU 40 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.61 1hkyA16 LEU 40 HG -0.02 -0.04 -0.14 -0.04 1.64 1.39 1hkyA16 LEU 40 HD13 -0.03 -0.00 -0.34 -0.04 0.93 0.51 1hkyA16 LEU 40 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.72 1hkyA16 CYS 41 H -0.08 0.49 -0.15 -0.55 8.50 8.20 1hkyA16 CYS 41 HA -0.04 -0.04 0.35 -0.75 4.58 4.09 1hkyA16 CYS 41 HB2 -0.03 -0.15 0.05 -0.04 2.97 2.80 1hkyA16 CYS 41 HB3 -0.14 0.22 0.16 -0.04 2.97 3.17 1hkyA16 GLU 42 H -0.07 0.29 -0.62 -0.55 8.60 7.65 1hkyA16 GLU 42 HA -0.05 0.05 0.39 -0.75 4.29 3.93 1hkyA16 GLU 42 HB2 -0.06 0.06 0.14 -0.04 2.09 2.18 1hkyA16 GLU 42 HB3 -0.04 -0.03 -0.05 -0.04 1.99 1.82 1hkyA16 GLU 42 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 1hkyA16 GLU 42 HG3 -0.07 0.02 -0.06 -0.04 2.34 2.19 1hkyA16 LYS 43 H -0.04 0.34 -0.41 -0.55 8.42 7.75 1hkyA16 LYS 43 HA -0.03 0.08 0.57 -0.75 4.32 4.19 1hkyA16 LYS 43 HB2 -0.03 0.12 0.12 -0.04 1.87 2.04 1hkyA16 LYS 43 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.73 1hkyA16 LYS 43 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 1hkyA16 LYS 43 HG3 -0.03 0.05 0.06 -0.04 1.46 1.51 1hkyA16 LYS 43 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.59 1hkyA16 LYS 43 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1hkyA16 LYS 43 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1hkyA16 LYS 43 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1hkyA16 ASP 44 H -0.03 0.23 -0.49 -0.55 8.40 7.56 1hkyA16 ASP 44 HA -0.02 0.10 0.82 -0.75 4.63 4.77 1hkyA16 ASP 44 HB2 -0.03 0.10 -0.00 -0.04 2.71 2.73 1hkyA16 ASP 44 HB3 -0.03 -0.07 0.07 -0.04 2.70 2.63 1hkyA16 ALA 45 H -0.02 0.20 0.12 -0.55 8.40 8.15 1hkyA16 ALA 45 HA -0.02 0.25 0.61 -0.75 4.34 4.42 1hkyA16 ALA 45 HB3 -0.02 0.01 0.11 -0.04 1.41 1.48 1hkyA16 LYS 46 H -0.02 0.03 -0.61 -0.55 8.42 7.26 1hkyA16 LYS 46 HA -0.01 0.25 0.82 -0.75 4.32 4.63 1hkyA16 LYS 46 HB2 -0.02 -0.01 -0.05 -0.04 1.87 1.76 1hkyA16 LYS 46 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 1hkyA16 LYS 46 HG2 -0.01 0.07 -0.35 -0.04 1.46 1.13 1hkyA16 LYS 46 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 1hkyA16 LYS 46 HD2 0.00 -0.07 0.07 -0.04 1.69 1.65 1hkyA16 LYS 46 HD3 -0.00 0.06 0.00 -0.04 1.68 1.70 1hkyA16 LYS 46 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1hkyA16 LYS 46 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1hkyA16 CYS 47 H -0.03 0.31 -0.20 -0.55 8.50 8.03 1hkyA16 CYS 47 HA -0.01 -0.02 0.62 -0.75 4.58 4.41 1hkyA16 CYS 47 HB2 -0.02 -0.09 -0.05 -0.04 2.97 2.77 1hkyA16 CYS 47 HB3 -0.03 0.37 0.14 -0.04 2.97 3.41 1hkyA16 ARG 48 H -0.02 -0.02 -0.03 -0.55 8.46 7.85 1hkyA16 ARG 48 HA -0.25 0.18 0.89 -0.75 4.34 4.41 1hkyA16 ARG 48 HB2 -0.15 -0.11 0.01 -0.04 1.90 1.61 1hkyA16 ARG 48 HB3 -0.91 0.19 0.13 -0.04 1.80 1.16 1hkyA16 ARG 48 HG2 -0.34 0.01 0.01 -0.04 1.67 1.31 1hkyA16 ARG 48 HG3 -0.38 -0.06 0.13 -0.04 1.67 1.31 1hkyA16 ARG 48 HD2 -0.09 -0.04 -0.30 -0.04 3.22 2.74 1hkyA16 ARG 48 HD3 -0.07 -0.03 -0.08 -0.04 3.22 2.99 1hkyA16 PHE 49 H 0.09 0.23 0.25 -0.55 8.34 8.36 1hkyA16 PHE 49 HA 0.13 0.18 1.05 -0.75 4.62 5.22 1hkyA16 PHE 49 HB2 0.11 -0.00 0.28 -0.04 3.15 3.50 1hkyA16 PHE 49 HB3 0.03 0.01 0.12 -0.04 3.06 3.17 1hkyA16 PHE 49 HD2 0.03 0.08 0.02 -0.04 7.28 7.37 1hkyA16 PHE 49 HE2 0.01 0.00 0.04 -0.04 7.38 7.38 1hkyA16 PHE 49 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.25 1hkyA16 PHE 50 H 0.45 0.16 0.03 -0.55 8.34 8.43 1hkyA16 PHE 50 HA 0.05 -0.01 0.57 -0.75 4.62 4.48 1hkyA16 PHE 50 HB2 0.02 -0.09 -0.03 -0.04 3.15 3.01 1hkyA16 PHE 50 HB3 0.02 0.01 -0.00 -0.04 3.06 3.05 1hkyA16 PHE 50 HD2 0.05 -0.06 -0.20 -0.04 7.28 7.04 1hkyA16 PHE 50 HE2 0.05 0.13 -0.21 -0.04 7.38 7.31 1hkyA16 PHE 50 HZ 0.05 0.02 -0.22 -0.04 7.32 7.13 1hkyA16 THR 51 H 0.21 0.04 0.06 -0.55 8.28 8.04 1hkyA16 THR 51 HA -0.15 0.07 0.88 -0.75 4.39 4.44 1hkyA16 THR 51 HB 0.67 0.06 0.18 -0.04 4.32 5.19 1hkyA16 THR 51 HG23 0.09 0.03 -0.10 -0.04 1.22 1.21 1hkyA16 LEU 52 H 0.08 0.29 0.28 -0.55 8.37 8.46 1hkyA16 LEU 52 HA 0.12 0.01 0.78 -0.75 4.35 4.50 1hkyA16 LEU 52 HB2 0.19 -0.14 0.00 -0.04 1.64 1.65 1hkyA16 LEU 52 HB3 0.19 0.05 0.07 -0.04 1.64 1.91 1hkyA16 LEU 52 HG 0.07 0.30 -0.29 -0.04 1.64 1.68 1hkyA16 LEU 52 HD13 0.06 0.00 -0.33 -0.04 0.93 0.62 1hkyA16 LEU 52 HD23 0.09 -0.04 -0.29 -0.04 0.89 0.60 1hkyA16 ALA 53 H 0.06 0.10 0.09 -0.55 8.40 8.11 1hkyA16 ALA 53 HA 0.02 0.11 0.91 -0.75 4.34 4.62 1hkyA16 ALA 53 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 1hkyA16 SER 54 H 0.02 0.10 0.10 -0.55 8.46 8.13 1hkyA16 SER 54 HA 0.02 0.22 0.43 -0.75 4.49 4.41 1hkyA16 SER 54 HB2 0.01 0.30 0.19 -0.04 3.95 4.41 1hkyA16 SER 54 HB3 0.02 -0.11 0.10 -0.04 3.93 3.89 1hkyA16 GLY 55 H 0.03 -0.10 -0.43 -0.55 8.43 7.38 1hkyA16 GLY 55 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1hkyA16 GLY 55 HA3 0.02 0.22 0.45 -0.51 4.01 4.19 1hkyA16 LYS 56 H 0.04 0.10 -0.00 -0.55 8.42 8.01 1hkyA16 LYS 56 HA 0.03 -0.14 0.62 -0.75 4.32 4.07 1hkyA16 LYS 56 HB2 0.03 0.04 -0.42 -0.04 1.87 1.48 1hkyA16 LYS 56 HB3 0.04 0.01 -0.03 -0.04 1.79 1.76 1hkyA16 LYS 56 HG2 0.02 0.05 -0.12 -0.04 1.46 1.37 1hkyA16 LYS 56 HG3 0.02 -0.08 0.13 -0.04 1.46 1.49 1hkyA16 LYS 56 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1hkyA16 LYS 56 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1hkyA16 LYS 56 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 1hkyA16 LYS 56 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1hkyA16 CYS 57 H 0.03 0.53 0.20 -0.55 8.50 8.72 1hkyA16 CYS 57 HA 0.10 0.16 0.82 -0.75 4.58 4.90 1hkyA16 CYS 57 HB2 0.04 -0.11 0.05 -0.04 2.97 2.91 1hkyA16 CYS 57 HB3 0.14 -0.04 0.03 -0.04 2.97 3.06 1hkyA16 SER 58 H 0.10 0.18 -0.01 -0.55 8.46 8.18 1hkyA16 SER 58 HA -0.13 0.13 0.89 -0.75 4.49 4.62 1hkyA16 SER 58 HB2 0.13 0.09 0.13 -0.04 3.95 4.26 1hkyA16 SER 58 HB3 -0.25 -0.02 0.00 -0.04 3.93 3.62 1hkyA16 LEU 59 H -0.25 0.67 0.29 -0.55 8.37 8.53 1hkyA16 LEU 59 HA -0.08 0.12 0.77 -0.75 4.35 4.40 1hkyA16 LEU 59 HB2 -0.08 -0.01 -0.12 -0.04 1.64 1.39 1hkyA16 LEU 59 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1hkyA16 LEU 59 HG -0.11 0.37 0.02 -0.04 1.64 1.89 1hkyA16 LEU 59 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.68 1hkyA16 LEU 59 HD23 0.01 -0.04 -0.17 -0.04 0.89 0.65 1hkyA16 PHE 60 H 0.13 0.25 -0.01 -0.55 8.34 8.16 1hkyA16 PHE 60 HA 0.04 0.01 0.92 -0.75 4.62 4.84 1hkyA16 PHE 60 HB2 0.07 0.16 0.12 -0.04 3.15 3.46 1hkyA16 PHE 60 HB3 -0.01 -0.07 -0.05 -0.04 3.06 2.89 1hkyA16 PHE 60 HD2 0.03 0.17 -0.14 -0.04 7.28 7.29 1hkyA16 PHE 60 HE2 0.09 -0.02 -0.20 -0.04 7.38 7.22 1hkyA16 PHE 60 HZ 0.09 0.03 -0.20 -0.04 7.32 7.19 1hkyA16 ALA 61 H 0.12 0.12 0.18 -0.55 8.40 8.27 1hkyA16 ALA 61 HA 0.05 0.06 0.43 -0.75 4.34 4.13 1hkyA16 ALA 61 HB3 0.05 -0.06 0.22 -0.04 1.41 1.58 1hkyA16 ASP 62 H 0.09 0.07 0.15 -0.55 8.40 8.16 1hkyA16 ASP 62 HA 0.19 0.30 0.86 -0.75 4.63 5.23 1hkyA16 ASP 62 HB2 0.07 -0.01 -0.02 -0.04 2.71 2.71 1hkyA16 ASP 62 HB3 0.05 -0.02 0.01 -0.04 2.70 2.69 1hkyA16 ASP 63 H 0.09 -0.10 -0.05 -0.55 8.40 7.80 1hkyA16 ASP 63 HA -0.01 0.06 0.42 -0.75 4.63 4.34 1hkyA16 ASP 63 HB2 0.07 0.03 0.14 -0.04 2.71 2.91 1hkyA16 ASP 63 HB3 0.03 0.03 -0.04 -0.04 2.70 2.67 1hkyA16 ALA 64 H -0.09 0.09 0.20 -0.55 8.40 8.05 1hkyA16 ALA 64 HA -0.25 0.28 0.85 -0.75 4.34 4.46 1hkyA16 ALA 64 HB3 -0.12 0.04 0.06 -0.04 1.41 1.35 1hkyA16 ALA 65 H -0.14 -0.04 0.05 -0.55 8.40 7.73 1hkyA16 ALA 65 HA -0.12 0.23 0.55 -0.75 4.34 4.25 1hkyA16 ALA 65 HB3 -0.07 0.01 0.07 -0.04 1.41 1.39 1hkyA16 LEU 66 H -0.38 0.05 -0.73 -0.55 8.37 6.76 1hkyA16 LEU 66 HA -0.34 0.06 0.74 -0.75 4.35 4.05 1hkyA16 LEU 66 HB2 -1.43 0.07 -0.09 -0.04 1.64 0.16 1hkyA16 LEU 66 HB3 -1.01 -0.13 -0.11 -0.04 1.64 0.35 1hkyA16 LEU 66 HG -0.70 0.01 -0.09 -0.04 1.64 0.82 1hkyA16 LEU 66 HD13 -1.49 0.03 -0.06 -0.04 0.93 -0.64 1hkyA16 LEU 66 HD23 -0.57 -0.06 -0.30 -0.04 0.89 -0.08 1hkyA16 ARG 67 H -0.13 0.50 0.35 -0.55 8.46 8.62 1hkyA16 ARG 67 HA -0.01 0.17 0.82 -0.75 4.34 4.57 1hkyA16 ARG 67 HB2 -0.02 0.01 0.11 -0.04 1.90 1.95 1hkyA16 ARG 67 HB3 0.03 0.08 0.06 -0.04 1.80 1.93 1hkyA16 ARG 67 HG2 -0.07 0.03 -0.17 -0.04 1.67 1.42 1hkyA16 ARG 67 HG3 -0.04 -0.02 -0.05 -0.04 1.67 1.52 1hkyA16 ARG 67 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1hkyA16 ARG 67 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 1hkyA16 PRO 68 HA 0.10 0.39 0.45 -0.51 4.44 4.87 1hkyA16 PRO 68 HB2 0.01 -0.05 -0.04 -0.04 2.28 2.16 1hkyA16 PRO 68 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1hkyA16 PRO 68 HG2 0.05 0.03 -0.04 -0.04 2.03 2.02 1hkyA16 PRO 68 HG3 0.06 0.04 0.03 -0.04 2.03 2.11 1hkyA16 PRO 68 HD2 0.07 0.08 0.19 -0.04 3.68 3.98 1hkyA16 PRO 68 HD3 0.20 0.16 0.17 -0.04 3.65 4.15 1hkyA16 THR 69 H -0.01 0.06 0.02 -0.55 8.28 7.80 1hkyA16 THR 69 HA 0.02 0.19 0.64 -0.75 4.39 4.49 1hkyA16 THR 69 HB 0.04 0.11 -0.15 -0.04 4.32 4.29 1hkyA16 THR 69 HG23 0.03 -0.06 -0.23 -0.04 1.22 0.91 1hkyA16 LYS 70 H -0.01 0.14 0.23 -0.55 8.42 8.22 1hkyA16 LYS 70 HA -0.01 0.19 0.57 -0.75 4.32 4.32 1hkyA16 LYS 70 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1hkyA16 LYS 70 HB3 -0.00 0.19 -0.16 -0.04 1.79 1.79 1hkyA16 LYS 70 HG2 -0.00 -0.10 0.01 -0.04 1.46 1.33 1hkyA16 LYS 70 HG3 -0.00 -0.05 -0.10 -0.04 1.46 1.27 1hkyA16 LYS 70 HD2 0.01 0.06 -0.06 -0.04 1.69 1.65 1hkyA16 LYS 70 HD3 0.01 0.02 -0.13 -0.04 1.68 1.53 1hkyA16 LYS 70 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1hkyA16 LYS 70 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1hkyA16 SER 71 H -0.02 0.23 0.06 -0.55 8.46 8.19 1hkyA16 SER 71 HA -0.04 0.40 0.90 -0.75 4.49 5.00 1hkyA16 SER 71 HB2 -0.02 0.03 0.22 -0.04 3.95 4.14 1hkyA16 SER 71 HB3 -0.04 -0.02 -0.24 -0.04 3.93 3.59 1hkyA16 ASP 72 H -0.01 0.18 -0.36 -0.55 8.40 7.65 1hkyA16 ASP 72 HA -0.00 0.20 0.82 -0.75 4.63 4.90 1hkyA16 ASP 72 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 1hkyA16 ASP 72 HB3 0.00 -0.04 0.16 -0.04 2.70 2.79 1hkyA16 GLY 73 H -0.01 0.33 -0.02 -0.55 8.43 8.19 1hkyA16 GLY 73 HA2 0.00 0.06 0.40 -0.51 4.01 3.97 1hkyA16 GLY 73 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 1hkyA16 ALA 74 H -0.01 0.08 -0.38 -0.55 8.40 7.54 1hkyA16 ALA 74 HA 0.00 0.09 0.54 -0.75 4.34 4.22 1hkyA16 ALA 74 HB3 -0.04 -0.04 -0.25 -0.04 1.41 1.04 1hkyA16 VAL 75 H -0.02 0.76 0.15 -0.55 8.24 8.58 1hkyA16 VAL 75 HA -0.05 -0.20 0.58 -0.75 4.13 3.70 1hkyA16 VAL 75 HB 0.01 0.19 -0.21 -0.04 2.12 2.07 1hkyA16 VAL 75 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 1hkyA16 VAL 75 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 1hkyA16 SER 76 H -0.09 0.39 0.30 -0.55 8.46 8.50 1hkyA16 SER 76 HA -0.43 0.04 0.79 -0.75 4.49 4.13 1hkyA16 SER 76 HB2 -0.05 0.12 0.26 -0.04 3.95 4.24 1hkyA16 SER 76 HB3 -0.19 0.04 -0.06 -0.04 3.93 3.68 1hkyA16 GLY 77 H -0.44 0.69 0.29 -0.55 8.43 8.42 1hkyA16 GLY 77 HA2 0.01 0.05 0.60 -0.51 4.01 4.16 1hkyA16 GLY 77 HA3 0.12 -0.04 0.39 -0.51 4.01 3.97 1hkyA16 ASN 78 H 0.18 0.02 0.14 -0.55 8.53 8.32 1hkyA16 ASN 78 HA 0.24 0.33 0.89 -0.75 4.76 5.47 1hkyA16 ASN 78 HB2 0.12 -0.12 0.21 -0.04 2.88 3.06 1hkyA16 ASN 78 HB3 0.27 0.15 0.12 -0.04 2.79 3.29 1hkyA16 ASN 78 HD21 0.15 0.15 -0.07 -0.04 7.03 7.22 1hkyA16 ASN 78 HD22 0.23 0.07 -0.08 -0.04 7.74 7.92 1hkyA16 LYS 79 H 0.06 0.32 0.21 -0.55 8.42 8.46 1hkyA16 LYS 79 HA 0.09 0.12 0.49 -0.75 4.32 4.26 1hkyA16 LYS 79 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 1hkyA16 LYS 79 HB3 -0.00 0.03 0.04 -0.04 1.79 1.81 1hkyA16 LYS 79 HG2 -0.04 -0.00 0.03 -0.04 1.46 1.40 1hkyA16 LYS 79 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.28 1hkyA16 LYS 79 HD2 -0.04 0.05 -0.11 -0.04 1.69 1.55 1hkyA16 LYS 79 HD3 -0.06 0.04 0.01 -0.04 1.68 1.64 1hkyA16 LYS 79 HE2 -0.04 0.04 0.01 -0.04 2.99 2.96 1hkyA16 LYS 79 HE3 -0.03 -0.07 0.00 -0.04 2.99 2.85 1hkyA16 ARG 80 H 0.10 0.02 -0.44 -0.55 8.46 7.58 1hkyA16 ARG 80 HA 0.04 0.20 0.65 -0.75 4.34 4.47 1hkyA16 ARG 80 HB2 0.06 -0.05 0.10 -0.04 1.90 1.97 1hkyA16 ARG 80 HB3 0.06 0.05 0.20 -0.04 1.80 2.07 1hkyA16 ARG 80 HG2 0.03 0.04 0.08 -0.04 1.67 1.77 1hkyA16 ARG 80 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 1hkyA16 ARG 80 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 1hkyA16 ARG 80 HD3 0.04 0.03 0.05 -0.04 3.22 3.30 1hkyA16 CYS 81 H 0.09 0.27 -0.82 -0.55 8.50 7.49 1hkyA16 CYS 81 HA 0.07 0.21 0.80 -0.75 4.58 4.91 1hkyA16 CYS 81 HB2 0.22 0.08 -0.04 -0.04 2.97 3.18 1hkyA16 CYS 81 HB3 0.14 0.03 0.09 -0.04 2.97 3.19 1hkyA16 ILE 82 H 0.03 0.12 -0.35 -0.55 8.25 7.51 1hkyA16 ILE 82 HA 0.00 0.22 0.78 -0.75 4.18 4.43 1hkyA16 ILE 82 HB -0.01 0.00 0.13 -0.04 1.89 1.96 1hkyA16 ILE 82 HG12 -0.02 0.03 0.02 -0.04 1.49 1.47 1hkyA16 ILE 82 HG13 0.01 -0.11 0.05 -0.04 1.21 1.11 1hkyA16 ILE 82 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.77 1hkyA16 ILE 82 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.73 1hkyA16 LEU 83 H 0.02 0.14 -0.30 -0.55 8.37 7.68 1hkyA16 LEU 83 HA 0.00 0.14 0.87 -0.75 4.35 4.60 1hkyA16 LEU 83 HB2 0.02 0.02 0.01 -0.04 1.64 1.64 1hkyA16 LEU 83 HB3 0.01 0.06 -0.12 -0.04 1.64 1.55 1hkyA16 LEU 83 HG 0.00 -0.01 0.01 -0.04 1.64 1.61 1hkyA16 LEU 83 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.83 1hkyA16 LEU 83 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 1hkyA16 LEU 84 H -0.01 0.15 0.14 -0.55 8.37 8.11 1hkyA16 LEU 84 HA -0.02 0.26 0.76 -0.75 4.35 4.61 1hkyA16 LEU 84 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1hkyA16 LEU 84 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 1hkyA16 LEU 84 HG -0.03 0.07 -0.04 -0.04 1.64 1.59 1hkyA16 LEU 84 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 1hkyA16 LEU 84 HD23 -0.09 0.02 0.02 -0.04 0.89 0.80 1hkyA16 GLU 85 H -0.00 0.01 -0.03 -0.55 8.60 8.03 1hkyA16 GLU 85 HA -0.01 0.23 0.68 -0.75 4.29 4.44 1hkyA16 GLU 85 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 1hkyA16 GLU 85 HB3 0.00 0.02 0.19 -0.04 1.99 2.17 1hkyA16 GLU 85 HG2 -0.00 0.06 -0.00 -0.04 2.34 2.36 1hkyA16 GLU 85 HG3 -0.00 -0.06 -0.05 -0.04 2.34 2.18 1hkyA16 ASP 86 H -0.00 0.16 -0.90 -0.55 8.40 7.11 1hkyA16 ASP 86 HA 0.01 0.10 0.05 -0.75 4.63 4.04 1hkyA16 ASP 86 HB2 0.00 0.18 -0.24 -0.04 2.71 2.61 1hkyA16 ASP 86 HB3 0.01 0.00 0.05 -0.04 2.70 2.72