============================================================================= 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 36.234 22.735 -10.651 -99.200 -91.000 TYR 14 0.840 18.352 -0.176 -3.320 -99.200 -91.000 PHE 20 1.000 16.016 -8.007 7.444 -99.200 -91.000 PHE 49 1.000 23.108 -13.132 3.246 -99.200 -91.000 PHE 50 1.000 24.628 -3.721 4.152 -99.200 -91.000 PHE 60 1.000 20.829 -9.282 10.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hkyA9 ASP 1 HA -0.01 -0.07 0.15 -0.75 4.63 3.94 1hkyA9 ASP 1 HB2 -0.37 -0.02 0.12 -0.04 2.71 2.40 1hkyA9 ASP 1 HB3 -0.15 -0.04 0.08 -0.04 2.70 2.55 1hkyA9 TYR 2 H -0.50 0.04 0.06 -0.55 8.29 7.35 1hkyA9 TYR 2 HA 0.00 0.20 0.75 -0.75 4.56 4.76 1hkyA9 TYR 2 HB2 0.00 -0.11 0.06 -0.04 3.06 2.96 1hkyA9 TYR 2 HB3 0.00 0.02 0.00 -0.04 2.98 2.96 1hkyA9 TYR 2 HD2 0.00 -0.00 -0.23 -0.04 7.15 6.87 1hkyA9 TYR 2 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1hkyA9 LYS 3 H 0.21 0.08 0.09 -0.55 8.42 8.25 1hkyA9 LYS 3 HA 0.03 0.25 0.95 -0.75 4.32 4.79 1hkyA9 LYS 3 HB2 0.06 -0.12 0.15 -0.04 1.87 1.92 1hkyA9 LYS 3 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1hkyA9 LYS 3 HG2 0.02 0.12 -0.43 -0.04 1.46 1.14 1hkyA9 LYS 3 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 1hkyA9 LYS 3 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1hkyA9 LYS 3 HD3 0.01 0.05 -0.06 -0.04 1.68 1.63 1hkyA9 LYS 3 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1hkyA9 LYS 3 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1hkyA9 ASP 4 H 0.10 0.11 0.09 -0.55 8.40 8.16 1hkyA9 ASP 4 HA 0.10 0.18 0.69 -0.75 4.63 4.85 1hkyA9 ASP 4 HB2 0.04 -0.01 -0.17 -0.04 2.71 2.53 1hkyA9 ASP 4 HB3 0.03 -0.11 0.13 -0.04 2.70 2.71 1hkyA9 ASP 5 H 0.03 0.08 0.13 -0.55 8.40 8.08 1hkyA9 ASP 5 HA -0.01 0.21 0.75 -0.75 4.63 4.82 1hkyA9 ASP 5 HB2 0.01 -0.00 0.06 -0.04 2.71 2.73 1hkyA9 ASP 5 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.71 1hkyA9 ASP 6 H -0.01 0.09 0.10 -0.55 8.40 8.03 1hkyA9 ASP 6 HA 0.00 0.22 0.89 -0.75 4.63 4.99 1hkyA9 ASP 6 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.77 1hkyA9 ASP 6 HB3 -0.01 -0.00 0.11 -0.04 2.70 2.76 1hkyA9 ASP 7 H -0.00 0.04 0.15 -0.55 8.40 8.04 1hkyA9 ASP 7 HA 0.00 0.06 0.52 -0.75 4.63 4.46 1hkyA9 ASP 7 HB2 -0.00 -0.06 0.18 -0.04 2.71 2.78 1hkyA9 ASP 7 HB3 0.00 0.05 0.02 -0.04 2.70 2.73 1hkyA9 LYS 8 H 0.01 0.10 0.21 -0.55 8.42 8.19 1hkyA9 LYS 8 HA 0.01 0.11 0.65 -0.75 4.32 4.34 1hkyA9 LYS 8 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 1hkyA9 LYS 8 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1hkyA9 LYS 8 HG2 0.01 0.13 -0.04 -0.04 1.46 1.52 1hkyA9 LYS 8 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 1hkyA9 LYS 8 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1hkyA9 LYS 8 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 1hkyA9 LYS 8 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1hkyA9 LYS 8 HE3 0.02 0.04 -0.00 -0.04 2.99 3.00 1hkyA9 VAL 9 H 0.01 0.09 0.14 -0.55 8.24 7.93 1hkyA9 VAL 9 HA 0.01 0.18 0.73 -0.75 4.13 4.29 1hkyA9 VAL 9 HB 0.01 0.04 0.06 -0.04 2.12 2.19 1hkyA9 VAL 9 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1hkyA9 VAL 9 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1hkyA9 LYS 10 H 0.02 0.22 0.18 -0.55 8.42 8.29 1hkyA9 LYS 10 HA 0.03 0.17 0.95 -0.75 4.32 4.72 1hkyA9 LYS 10 HB2 0.02 0.05 0.09 -0.04 1.87 2.00 1hkyA9 LYS 10 HB3 0.04 -0.07 0.01 -0.04 1.79 1.73 1hkyA9 LYS 10 HG2 0.03 0.07 -0.03 -0.04 1.46 1.49 1hkyA9 LYS 10 HG3 0.02 0.04 -0.16 -0.04 1.46 1.32 1hkyA9 LYS 10 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1hkyA9 LYS 10 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1hkyA9 LYS 10 HE2 0.04 -0.10 0.04 -0.04 2.99 2.92 1hkyA9 LYS 10 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 1hkyA9 LEU 11 H 0.06 0.15 0.14 -0.55 8.37 8.16 1hkyA9 LEU 11 HA 0.09 0.23 0.67 -0.75 4.35 4.59 1hkyA9 LEU 11 HB2 0.06 0.03 0.12 -0.04 1.64 1.81 1hkyA9 LEU 11 HB3 0.04 0.04 -0.15 -0.04 1.64 1.53 1hkyA9 LEU 11 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 1hkyA9 LEU 11 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1hkyA9 LEU 11 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1hkyA9 THR 12 H 0.09 0.06 0.10 -0.55 8.28 7.98 1hkyA9 THR 12 HA 0.27 0.13 0.45 -0.75 4.39 4.49 1hkyA9 THR 12 HB 0.05 0.06 -0.03 -0.04 4.32 4.35 1hkyA9 THR 12 HG23 0.09 0.02 0.07 -0.04 1.22 1.36 1hkyA9 CYS 13 H 0.12 -0.02 -0.45 -0.55 8.50 7.60 1hkyA9 CYS 13 HA -0.05 0.15 0.75 -0.75 4.58 4.68 1hkyA9 CYS 13 HB2 0.04 -0.05 0.04 -0.04 2.97 2.96 1hkyA9 CYS 13 HB3 0.08 0.04 0.16 -0.04 2.97 3.21 1hkyA9 TYR 14 H -0.35 0.29 0.16 -0.55 8.29 7.84 1hkyA9 TYR 14 HA 0.09 0.13 0.73 -0.75 4.56 4.75 1hkyA9 TYR 14 HB2 0.02 -0.03 0.19 -0.04 3.06 3.21 1hkyA9 TYR 14 HB3 0.07 0.05 -0.16 -0.04 2.98 2.90 1hkyA9 TYR 14 HD2 0.01 0.09 -0.28 -0.04 7.15 6.93 1hkyA9 TYR 14 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 1hkyA9 GLN 15 H 0.21 0.51 0.31 -0.55 8.47 8.96 1hkyA9 GLN 15 HA 0.01 0.10 0.62 -0.75 4.36 4.33 1hkyA9 GLN 15 HB2 0.03 -0.09 -0.25 -0.04 2.15 1.80 1hkyA9 GLN 15 HB3 0.00 -0.05 -0.19 -0.04 2.02 1.74 1hkyA9 GLN 15 HG2 -0.02 -0.01 0.18 -0.04 2.40 2.50 1hkyA9 GLN 15 HG3 -0.01 0.08 0.00 -0.04 2.39 2.43 1hkyA9 GLN 15 HE21 -0.02 -0.04 0.04 -0.04 6.97 6.92 1hkyA9 GLN 15 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 1hkyA9 ASN 16 H 0.01 0.10 0.12 -0.55 8.53 8.21 1hkyA9 ASN 16 HA -0.03 0.04 0.34 -0.75 4.76 4.35 1hkyA9 ASN 16 HB2 -0.12 -0.02 -0.31 -0.04 2.88 2.39 1hkyA9 ASN 16 HB3 -0.24 0.07 0.14 -0.04 2.79 2.72 1hkyA9 ASN 16 HD21 0.05 -0.00 0.02 -0.04 7.03 7.06 1hkyA9 ASN 16 HD22 0.09 0.03 0.02 -0.04 7.74 7.84 1hkyA9 GLY 17 H -0.15 -0.19 0.25 -0.55 8.43 7.80 1hkyA9 GLY 17 HA2 -0.04 0.01 0.30 -0.51 4.01 3.77 1hkyA9 GLY 17 HA3 -0.06 0.28 0.53 -0.51 4.01 4.26 1hkyA9 VAL 18 H -0.20 -0.14 0.22 -0.55 8.24 7.57 1hkyA9 VAL 18 HA -0.10 0.06 0.91 -0.75 4.13 4.25 1hkyA9 VAL 18 HB -0.07 -0.07 0.06 -0.04 2.12 2.01 1hkyA9 VAL 18 HG13 -0.06 0.09 -0.13 -0.04 0.97 0.83 1hkyA9 VAL 18 HG23 -0.13 0.02 0.01 -0.04 0.95 0.81 1hkyA9 SER 19 H -0.08 0.02 0.02 -0.55 8.46 7.87 1hkyA9 SER 19 HA -0.12 0.14 0.27 -0.75 4.49 4.03 1hkyA9 SER 19 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1hkyA9 SER 19 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.86 1hkyA9 PHE 20 H 0.13 0.16 0.09 -0.55 8.34 8.17 1hkyA9 PHE 20 HA -0.04 0.29 0.83 -0.75 4.62 4.95 1hkyA9 PHE 20 HB2 0.02 -0.01 0.04 -0.04 3.15 3.16 1hkyA9 PHE 20 HB3 -0.22 -0.06 -0.12 -0.04 3.06 2.61 1hkyA9 PHE 20 HD2 -0.18 0.14 -0.31 -0.04 7.28 6.88 1hkyA9 PHE 20 HE2 -0.14 -0.03 -0.13 -0.04 7.38 7.05 1hkyA9 PHE 20 HZ -0.13 -0.04 -0.06 -0.04 7.32 7.04 1hkyA9 THR 21 H 0.18 0.81 0.29 -0.55 8.28 9.01 1hkyA9 THR 21 HA 0.13 0.11 0.74 -0.75 4.39 4.62 1hkyA9 THR 21 HB 0.06 -0.04 0.05 -0.04 4.32 4.36 1hkyA9 THR 21 HG23 0.08 0.02 -0.28 -0.04 1.22 0.99 1hkyA9 GLY 22 H 0.06 0.19 0.14 -0.55 8.43 8.28 1hkyA9 GLY 22 HA2 0.00 0.19 0.60 -0.51 4.01 4.29 1hkyA9 GLY 22 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 1hkyA9 GLY 23 H 0.04 -0.02 -0.75 -0.55 8.43 7.15 1hkyA9 GLY 23 HA2 -0.05 -0.02 0.15 -0.51 4.01 3.59 1hkyA9 GLY 23 HA3 -0.02 0.06 0.44 -0.51 4.01 3.97 1hkyA9 LYS 24 H 0.09 0.04 0.06 -0.55 8.42 8.05 1hkyA9 LYS 24 HA 0.09 0.21 0.65 -0.75 4.32 4.51 1hkyA9 LYS 24 HB2 0.06 -0.08 0.17 -0.04 1.87 1.98 1hkyA9 LYS 24 HB3 0.06 0.05 0.14 -0.04 1.79 2.00 1hkyA9 LYS 24 HG2 0.04 0.04 -0.10 -0.04 1.46 1.40 1hkyA9 LYS 24 HG3 0.03 -0.00 -0.00 -0.04 1.46 1.45 1hkyA9 LYS 24 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1hkyA9 LYS 24 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1hkyA9 LYS 24 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1hkyA9 LYS 24 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1hkyA9 ALA 25 H 0.18 0.34 -0.19 -0.55 8.40 8.18 1hkyA9 ALA 25 HA -0.27 -0.02 0.32 -0.75 4.34 3.61 1hkyA9 ALA 25 HB3 -0.30 0.01 -0.06 -0.04 1.41 1.02 1hkyA9 ILE 26 H -0.15 0.25 0.40 -0.55 8.25 8.20 1hkyA9 ILE 26 HA -0.02 0.13 0.59 -0.75 4.18 4.12 1hkyA9 ILE 26 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 1hkyA9 ILE 26 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 1hkyA9 ILE 26 HG13 -0.09 0.19 0.09 -0.04 1.21 1.36 1hkyA9 ILE 26 HG23 0.03 -0.05 0.16 -0.04 0.93 1.02 1hkyA9 ILE 26 HD13 -0.02 -0.06 -0.40 -0.04 0.88 0.36 1hkyA9 SER 27 H -0.17 0.25 -0.01 -0.55 8.46 7.98 1hkyA9 SER 27 HA -0.06 0.10 0.37 -0.75 4.49 4.15 1hkyA9 SER 27 HB2 -0.04 0.18 -0.35 -0.04 3.95 3.70 1hkyA9 SER 27 HB3 -0.05 -0.10 -0.17 -0.04 3.93 3.58 1hkyA9 GLU 28 H -0.04 0.29 0.14 -0.55 8.60 8.44 1hkyA9 GLU 28 HA -0.05 0.02 0.77 -0.75 4.29 4.28 1hkyA9 GLU 28 HB2 -0.02 -0.05 -0.02 -0.04 2.09 1.97 1hkyA9 GLU 28 HB3 -0.03 0.28 0.22 -0.04 1.99 2.42 1hkyA9 GLU 28 HG2 -0.07 0.03 -0.16 -0.04 2.34 2.10 1hkyA9 GLU 28 HG3 -0.08 -0.26 -0.59 -0.04 2.34 1.37 1hkyA9 ALA 29 H 0.00 0.22 0.03 -0.55 8.40 8.11 1hkyA9 ALA 29 HA -0.00 0.23 0.95 -0.75 4.34 4.76 1hkyA9 ALA 29 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.32 1hkyA9 LYS 30 H 0.00 0.25 0.07 -0.55 8.42 8.18 1hkyA9 LYS 30 HA 0.01 -0.02 0.55 -0.75 4.32 4.11 1hkyA9 LYS 30 HB2 0.01 -0.02 0.20 -0.04 1.87 2.02 1hkyA9 LYS 30 HB3 0.01 0.01 0.24 -0.04 1.79 2.00 1hkyA9 LYS 30 HG2 0.01 0.40 0.16 -0.04 1.46 1.99 1hkyA9 LYS 30 HG3 0.01 -0.08 0.10 -0.04 1.46 1.45 1hkyA9 LYS 30 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1hkyA9 LYS 30 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 1hkyA9 LYS 30 HE2 0.00 -0.04 0.03 -0.04 2.99 2.95 1hkyA9 LYS 30 HE3 0.01 0.07 0.01 -0.04 2.99 3.03 1hkyA9 ALA 31 H 0.02 0.15 0.29 -0.55 8.40 8.32 1hkyA9 ALA 31 HA 0.01 0.23 0.90 -0.75 4.34 4.72 1hkyA9 ALA 31 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1hkyA9 ALA 32 H 0.01 0.20 0.12 -0.55 8.40 8.18 1hkyA9 ALA 32 HA 0.01 0.22 0.59 -0.75 4.34 4.41 1hkyA9 ALA 32 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1hkyA9 SER 33 H 0.01 0.03 -0.48 -0.55 8.46 7.47 1hkyA9 SER 33 HA 0.01 0.23 0.64 -0.75 4.49 4.62 1hkyA9 SER 33 HB2 0.00 -0.00 -0.13 -0.04 3.95 3.78 1hkyA9 SER 33 HB3 0.00 -0.19 -0.04 -0.04 3.93 3.66 1hkyA9 SER 34 H 0.03 0.34 0.09 -0.55 8.46 8.37 1hkyA9 SER 34 HA 0.07 0.04 0.38 -0.75 4.49 4.23 1hkyA9 SER 34 HB2 0.18 0.09 0.07 -0.04 3.95 4.26 1hkyA9 SER 34 HB3 0.08 0.06 0.08 -0.04 3.93 4.11 1hkyA9 GLN 35 H -0.00 0.13 -0.29 -0.55 8.47 7.76 1hkyA9 GLN 35 HA -0.06 0.13 0.34 -0.75 4.36 4.02 1hkyA9 GLN 35 HB2 -0.02 0.09 0.06 -0.04 2.15 2.24 1hkyA9 GLN 35 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.94 1hkyA9 GLN 35 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.32 1hkyA9 GLN 35 HG3 -0.02 0.00 -0.44 -0.04 2.39 1.89 1hkyA9 GLN 35 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.95 1hkyA9 GLN 35 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1hkyA9 ALA 36 H -0.02 0.27 -0.44 -0.55 8.40 7.67 1hkyA9 ALA 36 HA -0.03 0.12 0.48 -0.75 4.34 4.16 1hkyA9 ALA 36 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1hkyA9 CYS 37 H -0.03 0.23 -0.30 -0.55 8.50 7.86 1hkyA9 CYS 37 HA -0.02 0.07 0.48 -0.75 4.58 4.36 1hkyA9 CYS 37 HB2 0.05 -0.02 0.09 -0.04 2.97 3.05 1hkyA9 CYS 37 HB3 0.01 0.14 0.19 -0.04 2.97 3.27 1hkyA9 GLN 38 H -0.14 0.45 -0.26 -0.55 8.47 7.97 1hkyA9 GLN 38 HA -0.28 0.07 0.47 -0.75 4.36 3.86 1hkyA9 GLN 38 HB2 -0.16 0.11 0.12 -0.04 2.15 2.18 1hkyA9 GLN 38 HB3 -0.18 0.03 -0.04 -0.04 2.02 1.79 1hkyA9 GLN 38 HG2 -0.69 -0.06 -0.13 -0.04 2.40 1.47 1hkyA9 GLN 38 HG3 -0.28 -0.01 -0.11 -0.04 2.39 1.95 1hkyA9 GLN 38 HE21 -1.06 -0.08 -0.18 -0.04 6.97 5.61 1hkyA9 GLN 38 HE22 -0.39 0.01 -0.23 -0.04 7.69 7.03 1hkyA9 GLU 39 H -0.08 0.36 -0.13 -0.55 8.60 8.20 1hkyA9 GLU 39 HA -0.05 0.10 0.42 -0.75 4.29 4.01 1hkyA9 GLU 39 HB2 -0.04 0.03 0.16 -0.04 2.09 2.21 1hkyA9 GLU 39 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.91 1hkyA9 GLU 39 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.27 1hkyA9 GLU 39 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1hkyA9 LEU 40 H -0.05 0.29 -0.37 -0.55 8.37 7.70 1hkyA9 LEU 40 HA -0.03 0.11 0.48 -0.75 4.35 4.16 1hkyA9 LEU 40 HB2 -0.02 -0.00 0.03 -0.04 1.64 1.60 1hkyA9 LEU 40 HB3 -0.02 0.23 0.14 -0.04 1.64 1.94 1hkyA9 LEU 40 HG -0.02 0.05 -0.70 -0.04 1.64 0.93 1hkyA9 LEU 40 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.70 1hkyA9 LEU 40 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 1hkyA9 CYS 41 H -0.05 0.32 -0.34 -0.55 8.50 7.88 1hkyA9 CYS 41 HA -0.02 0.00 0.39 -0.75 4.58 4.20 1hkyA9 CYS 41 HB2 0.00 -0.14 0.05 -0.04 2.97 2.84 1hkyA9 CYS 41 HB3 -0.08 0.17 0.20 -0.04 2.97 3.22 1hkyA9 GLU 42 H -0.05 0.29 -0.47 -0.55 8.60 7.82 1hkyA9 GLU 42 HA -0.04 0.07 0.39 -0.75 4.29 3.96 1hkyA9 GLU 42 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 1hkyA9 GLU 42 HB3 -0.03 -0.03 -0.05 -0.04 1.99 1.84 1hkyA9 GLU 42 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 1hkyA9 GLU 42 HG3 -0.06 0.05 -0.01 -0.04 2.34 2.28 1hkyA9 LYS 43 H -0.03 0.23 -0.44 -0.55 8.42 7.63 1hkyA9 LYS 43 HA -0.02 0.05 0.43 -0.75 4.32 4.04 1hkyA9 LYS 43 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.85 1hkyA9 LYS 43 HB3 -0.02 0.05 0.12 -0.04 1.79 1.90 1hkyA9 LYS 43 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 1hkyA9 LYS 43 HG3 -0.02 0.15 -0.19 -0.04 1.46 1.36 1hkyA9 LYS 43 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1hkyA9 LYS 43 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1hkyA9 LYS 43 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1hkyA9 LYS 43 HE3 -0.01 -0.04 -0.27 -0.04 2.99 2.63 1hkyA9 ASP 44 H -0.02 0.25 -0.66 -0.55 8.40 7.41 1hkyA9 ASP 44 HA -0.02 0.11 0.87 -0.75 4.63 4.84 1hkyA9 ASP 44 HB2 -0.02 0.09 0.02 -0.04 2.71 2.76 1hkyA9 ASP 44 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.59 1hkyA9 ALA 45 H -0.01 0.20 0.11 -0.55 8.40 8.14 1hkyA9 ALA 45 HA -0.02 0.24 0.57 -0.75 4.34 4.37 1hkyA9 ALA 45 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 1hkyA9 LYS 46 H -0.02 0.05 -0.75 -0.55 8.42 7.15 1hkyA9 LYS 46 HA -0.01 0.23 0.80 -0.75 4.32 4.59 1hkyA9 LYS 46 HB2 -0.01 -0.00 -0.05 -0.04 1.87 1.77 1hkyA9 LYS 46 HB3 -0.00 -0.05 0.11 -0.04 1.79 1.80 1hkyA9 LYS 46 HG2 -0.00 0.09 -0.23 -0.04 1.46 1.28 1hkyA9 LYS 46 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.35 1hkyA9 LYS 46 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 1hkyA9 LYS 46 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1hkyA9 LYS 46 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1hkyA9 LYS 46 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1hkyA9 CYS 47 H -0.02 0.35 -0.22 -0.55 8.50 8.06 1hkyA9 CYS 47 HA 0.01 0.07 0.62 -0.75 4.58 4.53 1hkyA9 CYS 47 HB2 0.00 -0.08 -0.11 -0.04 2.97 2.74 1hkyA9 CYS 47 HB3 -0.01 0.37 0.12 -0.04 2.97 3.41 1hkyA9 ARG 48 H -0.03 0.38 0.19 -0.55 8.46 8.44 1hkyA9 ARG 48 HA -0.22 0.15 0.92 -0.75 4.34 4.43 1hkyA9 ARG 48 HB2 -0.31 0.10 0.08 -0.04 1.90 1.73 1hkyA9 ARG 48 HB3 -1.44 -0.00 0.02 -0.04 1.80 0.34 1hkyA9 ARG 48 HG2 -0.39 -0.04 0.01 -0.04 1.67 1.21 1hkyA9 ARG 48 HG3 -0.26 -0.02 0.10 -0.04 1.67 1.44 1hkyA9 ARG 48 HD2 -0.10 -0.03 -0.06 -0.04 3.22 2.99 1hkyA9 ARG 48 HD3 -0.11 0.07 -0.30 -0.04 3.22 2.84 1hkyA9 PHE 49 H 0.04 0.51 0.31 -0.55 8.34 8.64 1hkyA9 PHE 49 HA 0.18 0.26 1.14 -0.75 4.62 5.45 1hkyA9 PHE 49 HB2 0.13 -0.05 0.20 -0.04 3.15 3.39 1hkyA9 PHE 49 HB3 0.09 0.02 0.06 -0.04 3.06 3.19 1hkyA9 PHE 49 HD2 0.07 0.01 -0.14 -0.04 7.28 7.18 1hkyA9 PHE 49 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 1hkyA9 PHE 49 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.27 1hkyA9 PHE 50 H 0.56 0.15 0.05 -0.55 8.34 8.55 1hkyA9 PHE 50 HA 0.19 -0.02 0.59 -0.75 4.62 4.63 1hkyA9 PHE 50 HB2 0.08 -0.12 -0.05 -0.04 3.15 3.01 1hkyA9 PHE 50 HB3 0.07 0.02 -0.03 -0.04 3.06 3.08 1hkyA9 PHE 50 HD2 0.09 -0.06 -0.22 -0.04 7.28 7.04 1hkyA9 PHE 50 HE2 0.07 0.04 -0.27 -0.04 7.38 7.18 1hkyA9 PHE 50 HZ 0.08 0.08 -0.26 -0.04 7.32 7.17 1hkyA9 THR 51 H 0.29 -0.03 0.01 -0.55 8.28 7.99 1hkyA9 THR 51 HA -0.19 0.11 0.71 -0.75 4.39 4.27 1hkyA9 THR 51 HB 0.72 0.06 0.19 -0.04 4.32 5.25 1hkyA9 THR 51 HG23 -0.06 -0.00 -0.09 -0.04 1.22 1.03 1hkyA9 LEU 52 H 0.05 0.51 0.26 -0.55 8.37 8.64 1hkyA9 LEU 52 HA 0.11 0.11 0.90 -0.75 4.35 4.71 1hkyA9 LEU 52 HB2 0.24 -0.11 0.09 -0.04 1.64 1.82 1hkyA9 LEU 52 HB3 0.19 0.12 0.13 -0.04 1.64 2.04 1hkyA9 LEU 52 HG 0.06 -0.14 -0.04 -0.04 1.64 1.48 1hkyA9 LEU 52 HD13 0.07 -0.06 -0.30 -0.04 0.93 0.60 1hkyA9 LEU 52 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 1hkyA9 ALA 53 H 0.05 0.15 0.08 -0.55 8.40 8.13 1hkyA9 ALA 53 HA -0.01 0.11 0.88 -0.75 4.34 4.57 1hkyA9 ALA 53 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1hkyA9 SER 54 H -0.00 0.11 0.12 -0.55 8.46 8.14 1hkyA9 SER 54 HA -0.00 0.16 0.31 -0.75 4.49 4.20 1hkyA9 SER 54 HB2 -0.01 -0.11 0.12 -0.04 3.95 3.91 1hkyA9 SER 54 HB3 0.00 0.01 0.03 -0.04 3.93 3.94 1hkyA9 GLY 55 H 0.01 -0.19 -0.55 -0.55 8.43 7.16 1hkyA9 GLY 55 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1hkyA9 GLY 55 HA3 0.01 0.27 0.30 -0.51 4.01 4.08 1hkyA9 LYS 56 H 0.03 -0.02 -0.05 -0.55 8.42 7.83 1hkyA9 LYS 56 HA 0.02 0.04 0.69 -0.75 4.32 4.32 1hkyA9 LYS 56 HB2 0.02 0.07 -0.29 -0.04 1.87 1.63 1hkyA9 LYS 56 HB3 0.03 -0.05 0.05 -0.04 1.79 1.77 1hkyA9 LYS 56 HG2 0.03 0.10 -0.19 -0.04 1.46 1.36 1hkyA9 LYS 56 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.41 1hkyA9 LYS 56 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1hkyA9 LYS 56 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1hkyA9 LYS 56 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1hkyA9 LYS 56 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1hkyA9 CYS 57 H 0.03 0.46 0.13 -0.55 8.50 8.58 1hkyA9 CYS 57 HA 0.10 0.08 0.80 -0.75 4.58 4.81 1hkyA9 CYS 57 HB2 0.09 -0.04 0.10 -0.04 2.97 3.09 1hkyA9 CYS 57 HB3 0.04 0.34 0.30 -0.04 2.97 3.61 1hkyA9 SER 58 H 0.14 0.05 -0.14 -0.55 8.46 7.96 1hkyA9 SER 58 HA -0.12 0.17 0.91 -0.75 4.49 4.70 1hkyA9 SER 58 HB2 0.17 0.23 0.08 -0.04 3.95 4.39 1hkyA9 SER 58 HB3 -0.06 -0.05 0.06 -0.04 3.93 3.84 1hkyA9 LEU 59 H -0.15 0.57 0.24 -0.55 8.37 8.48 1hkyA9 LEU 59 HA 0.13 0.04 0.79 -0.75 4.35 4.56 1hkyA9 LEU 59 HB2 0.00 0.03 -0.11 -0.04 1.64 1.52 1hkyA9 LEU 59 HB3 0.08 -0.01 0.00 -0.04 1.64 1.67 1hkyA9 LEU 59 HG -0.08 0.31 0.05 -0.04 1.64 1.88 1hkyA9 LEU 59 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.70 1hkyA9 LEU 59 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.64 1hkyA9 PHE 60 H 0.33 0.38 0.03 -0.55 8.34 8.52 1hkyA9 PHE 60 HA 0.07 0.01 1.02 -0.75 4.62 4.97 1hkyA9 PHE 60 HB2 0.17 0.15 0.09 -0.04 3.15 3.52 1hkyA9 PHE 60 HB3 0.08 0.02 -0.03 -0.04 3.06 3.08 1hkyA9 PHE 60 HD2 0.10 0.19 -0.11 -0.04 7.28 7.42 1hkyA9 PHE 60 HE2 0.13 0.00 -0.14 -0.04 7.38 7.33 1hkyA9 PHE 60 HZ 0.15 0.05 -0.12 -0.04 7.32 7.35 1hkyA9 ALA 61 H 0.16 0.12 0.20 -0.55 8.40 8.32 1hkyA9 ALA 61 HA 0.04 0.07 0.53 -0.75 4.34 4.22 1hkyA9 ALA 61 HB3 0.05 0.03 0.20 -0.04 1.41 1.65 1hkyA9 ASP 62 H 0.11 0.08 0.13 -0.55 8.40 8.18 1hkyA9 ASP 62 HA 0.20 0.22 0.77 -0.75 4.63 5.08 1hkyA9 ASP 62 HB2 0.07 -0.01 0.06 -0.04 2.71 2.78 1hkyA9 ASP 62 HB3 0.06 0.07 -0.09 -0.04 2.70 2.70 1hkyA9 ASP 63 H 0.08 0.17 0.09 -0.55 8.40 8.20 1hkyA9 ASP 63 HA -0.06 0.03 0.58 -0.75 4.63 4.42 1hkyA9 ASP 63 HB2 -0.10 0.02 0.07 -0.04 2.71 2.65 1hkyA9 ASP 63 HB3 -0.04 0.03 0.18 -0.04 2.70 2.82 1hkyA9 ALA 64 H -0.06 0.07 0.17 -0.55 8.40 8.04 1hkyA9 ALA 64 HA -0.02 0.25 0.82 -0.75 4.34 4.63 1hkyA9 ALA 64 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 1hkyA9 ALA 65 H -0.09 -0.08 0.16 -0.55 8.40 7.84 1hkyA9 ALA 65 HA -0.10 0.17 0.40 -0.75 4.34 4.06 1hkyA9 ALA 65 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 1hkyA9 LEU 66 H -0.26 -0.06 0.08 -0.55 8.37 7.59 1hkyA9 LEU 66 HA -0.23 0.13 0.40 -0.75 4.35 3.90 1hkyA9 LEU 66 HB2 -1.06 0.08 -0.04 -0.04 1.64 0.58 1hkyA9 LEU 66 HB3 -0.54 -0.15 0.04 -0.04 1.64 0.95 1hkyA9 LEU 66 HG -0.56 -0.01 0.14 -0.04 1.64 1.17 1hkyA9 LEU 66 HD13 -1.34 0.03 -0.04 -0.04 0.93 -0.46 1hkyA9 LEU 66 HD23 -0.35 -0.05 0.06 -0.04 0.89 0.50 1hkyA9 ARG 67 H -0.12 0.56 0.43 -0.55 8.46 8.78 1hkyA9 ARG 67 HA -0.11 0.14 0.89 -0.75 4.34 4.51 1hkyA9 ARG 67 HB2 -0.03 0.06 0.15 -0.04 1.90 2.03 1hkyA9 ARG 67 HB3 0.01 0.07 0.08 -0.04 1.80 1.92 1hkyA9 ARG 67 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 1hkyA9 ARG 67 HG3 -0.09 -0.02 -0.21 -0.04 1.67 1.32 1hkyA9 ARG 67 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.16 1hkyA9 ARG 67 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1hkyA9 PRO 68 HA 0.17 0.21 0.42 -0.51 4.44 4.73 1hkyA9 PRO 68 HB2 0.03 -0.09 0.08 -0.04 2.28 2.25 1hkyA9 PRO 68 HB3 0.05 0.00 0.13 -0.04 2.02 2.16 1hkyA9 PRO 68 HG2 0.04 0.06 0.01 -0.04 2.03 2.10 1hkyA9 PRO 68 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 1hkyA9 PRO 68 HD2 0.05 0.12 0.22 -0.04 3.68 4.02 1hkyA9 PRO 68 HD3 0.16 0.14 0.19 -0.04 3.65 4.10 1hkyA9 THR 69 H 0.00 -0.09 0.17 -0.55 8.28 7.82 1hkyA9 THR 69 HA 0.02 0.13 0.50 -0.75 4.39 4.29 1hkyA9 THR 69 HB 0.05 0.11 -0.25 -0.04 4.32 4.19 1hkyA9 THR 69 HG23 0.03 0.06 -0.32 -0.04 1.22 0.95 1hkyA9 LYS 70 H -0.01 -0.16 0.13 -0.55 8.42 7.82 1hkyA9 LYS 70 HA -0.02 -0.06 0.44 -0.75 4.32 3.93 1hkyA9 LYS 70 HB2 -0.00 0.07 -0.42 -0.04 1.87 1.47 1hkyA9 LYS 70 HB3 -0.01 0.06 0.09 -0.04 1.79 1.90 1hkyA9 LYS 70 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 1hkyA9 LYS 70 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 1hkyA9 LYS 70 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.55 1hkyA9 LYS 70 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 1hkyA9 LYS 70 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1hkyA9 LYS 70 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1hkyA9 SER 71 H -0.03 0.15 0.17 -0.55 8.46 8.20 1hkyA9 SER 71 HA -0.02 0.32 0.92 -0.75 4.49 4.96 1hkyA9 SER 71 HB2 -0.05 -0.36 0.19 -0.04 3.95 3.68 1hkyA9 SER 71 HB3 -0.04 -0.02 0.30 -0.04 3.93 4.12 1hkyA9 ASP 72 H -0.02 -0.08 0.27 -0.55 8.40 8.02 1hkyA9 ASP 72 HA -0.02 0.29 0.98 -0.75 4.63 5.13 1hkyA9 ASP 72 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.69 1hkyA9 ASP 72 HB3 -0.01 0.04 -0.01 -0.04 2.70 2.68 1hkyA9 GLY 73 H -0.03 -0.27 0.22 -0.55 8.43 7.81 1hkyA9 GLY 73 HA2 -0.03 0.06 0.35 -0.51 4.01 3.88 1hkyA9 GLY 73 HA3 -0.04 0.23 0.44 -0.51 4.01 4.13 1hkyA9 ALA 74 H -0.05 -0.09 0.17 -0.55 8.40 7.88 1hkyA9 ALA 74 HA -0.03 0.02 0.43 -0.75 4.34 4.01 1hkyA9 ALA 74 HB3 -0.07 -0.04 -0.07 -0.04 1.41 1.19 1hkyA9 VAL 75 H -0.03 0.39 0.09 -0.55 8.24 8.14 1hkyA9 VAL 75 HA -0.08 0.21 0.81 -0.75 4.13 4.32 1hkyA9 VAL 75 HB 0.05 -0.01 -0.07 -0.04 2.12 2.04 1hkyA9 VAL 75 HG13 -0.13 0.04 -0.06 -0.04 0.97 0.78 1hkyA9 VAL 75 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 1hkyA9 SER 76 H -0.12 0.50 0.16 -0.55 8.46 8.45 1hkyA9 SER 76 HA -0.63 0.07 0.89 -0.75 4.49 4.06 1hkyA9 SER 76 HB2 -0.16 -0.04 -0.12 -0.04 3.95 3.59 1hkyA9 SER 76 HB3 -0.19 0.15 0.22 -0.04 3.93 4.07 1hkyA9 GLY 77 H -0.36 0.55 0.20 -0.55 8.43 8.27 1hkyA9 GLY 77 HA2 0.06 0.16 0.64 -0.51 4.01 4.36 1hkyA9 GLY 77 HA3 0.04 -0.01 0.22 -0.51 4.01 3.75 1hkyA9 ASN 78 H 0.24 0.17 0.12 -0.55 8.53 8.51 1hkyA9 ASN 78 HA 0.32 0.31 1.16 -0.75 4.76 5.80 1hkyA9 ASN 78 HB2 0.14 -0.10 0.15 -0.04 2.88 3.03 1hkyA9 ASN 78 HB3 0.48 0.11 0.11 -0.04 2.79 3.44 1hkyA9 ASN 78 HD21 0.33 0.03 -0.09 -0.04 7.03 7.26 1hkyA9 ASN 78 HD22 0.14 0.05 -0.03 -0.04 7.74 7.86 1hkyA9 LYS 79 H 0.06 0.46 0.19 -0.55 8.42 8.58 1hkyA9 LYS 79 HA 0.05 0.16 0.67 -0.75 4.32 4.45 1hkyA9 LYS 79 HB2 -0.02 0.01 0.17 -0.04 1.87 1.99 1hkyA9 LYS 79 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 1hkyA9 LYS 79 HG2 -0.04 0.08 0.04 -0.04 1.46 1.50 1hkyA9 LYS 79 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 1hkyA9 LYS 79 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 1hkyA9 LYS 79 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.62 1hkyA9 LYS 79 HE2 -0.05 0.27 0.12 -0.04 2.99 3.28 1hkyA9 LYS 79 HE3 -0.05 -0.06 0.05 -0.04 2.99 2.89 1hkyA9 ARG 80 H 0.09 0.11 -0.60 -0.55 8.46 7.50 1hkyA9 ARG 80 HA 0.02 0.21 0.76 -0.75 4.34 4.57 1hkyA9 ARG 80 HB2 0.05 -0.03 0.05 -0.04 1.90 1.94 1hkyA9 ARG 80 HB3 0.06 0.03 0.12 -0.04 1.80 1.97 1hkyA9 ARG 80 HG2 0.04 0.01 0.07 -0.04 1.67 1.74 1hkyA9 ARG 80 HG3 0.02 0.01 0.11 -0.04 1.67 1.77 1hkyA9 ARG 80 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 1hkyA9 ARG 80 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1hkyA9 CYS 81 H 0.05 0.16 -0.63 -0.55 8.50 7.53 1hkyA9 CYS 81 HA 0.03 0.16 0.67 -0.75 4.58 4.70 1hkyA9 CYS 81 HB2 0.08 -0.05 -0.23 -0.04 2.97 2.72 1hkyA9 CYS 81 HB3 0.07 0.06 0.11 -0.04 2.97 3.17 1hkyA9 ILE 82 H 0.02 0.17 -0.05 -0.55 8.25 7.84 1hkyA9 ILE 82 HA 0.01 0.23 0.81 -0.75 4.18 4.47 1hkyA9 ILE 82 HB -0.01 0.00 0.13 -0.04 1.89 1.97 1hkyA9 ILE 82 HG12 -0.01 0.07 0.06 -0.04 1.49 1.57 1hkyA9 ILE 82 HG13 0.00 -0.12 0.07 -0.04 1.21 1.12 1hkyA9 ILE 82 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.82 1hkyA9 ILE 82 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 1hkyA9 LEU 83 H 0.01 -0.03 -0.25 -0.55 8.37 7.56 1hkyA9 LEU 83 HA 0.00 0.07 0.43 -0.75 4.35 4.10 1hkyA9 LEU 83 HB2 0.01 -0.05 0.03 -0.04 1.64 1.59 1hkyA9 LEU 83 HB3 0.01 0.09 -0.08 -0.04 1.64 1.61 1hkyA9 LEU 83 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 1hkyA9 LEU 83 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1hkyA9 LEU 83 HD23 0.00 0.02 0.08 -0.04 0.89 0.95 1hkyA9 LEU 84 H 0.00 0.15 0.16 -0.55 8.37 8.14 1hkyA9 LEU 84 HA 0.01 0.24 0.82 -0.75 4.35 4.66 1hkyA9 LEU 84 HB2 0.00 0.07 -0.00 -0.04 1.64 1.67 1hkyA9 LEU 84 HB3 0.00 -0.24 0.10 -0.04 1.64 1.46 1hkyA9 LEU 84 HG 0.00 0.09 0.10 -0.04 1.64 1.79 1hkyA9 LEU 84 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 1hkyA9 LEU 84 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 1hkyA9 GLU 85 H 0.00 0.14 0.12 -0.55 8.60 8.32 1hkyA9 GLU 85 HA 0.00 0.25 0.83 -0.75 4.29 4.62 1hkyA9 GLU 85 HB2 0.00 -0.03 0.07 -0.04 2.09 2.10 1hkyA9 GLU 85 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 1hkyA9 GLU 85 HG2 0.01 0.07 -0.03 -0.04 2.34 2.34 1hkyA9 GLU 85 HG3 0.01 -0.02 -0.12 -0.04 2.34 2.16 1hkyA9 ASP 86 H 0.00 -0.04 -0.22 -0.55 8.40 7.60 1hkyA9 ASP 86 HA 0.00 0.19 0.39 -0.75 4.63 4.46 1hkyA9 ASP 86 HB2 -0.00 -0.06 0.06 -0.04 2.71 2.67 1hkyA9 ASP 86 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75