============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 -3.731 -37.379 7.681 -99.200 -91.000 PHE 2 1.000 2.239 -40.082 12.292 -99.200 -91.000 TYR 10 0.840 -8.798 -22.987 6.313 -99.200 -91.000 TYR 23 0.840 3.561 -19.077 1.176 -99.200 -91.000 PHE 24 1.000 2.323 -26.553 4.981 -99.200 -91.000 PHE 37 1.000 -0.015 -18.046 5.965 -99.200 -91.000 TYR 64 0.840 10.915 -15.957 -6.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hccA17 HIS 1 HA 0.03 -0.09 0.19 -0.75 4.63 4.01 2hccA17 HIS 1 HB2 -0.00 -0.06 0.03 -0.04 3.26 3.19 2hccA17 HIS 1 HB3 -0.02 0.02 -0.08 -0.04 3.20 3.08 2hccA17 HIS 1 HD2 0.03 -0.06 -0.14 -0.04 6.97 6.77 2hccA17 HIS 1 HE1 0.05 -0.03 0.04 -0.04 7.75 7.76 2hccA17 PHE 2 H -0.39 0.09 0.13 -0.55 8.34 7.62 2hccA17 PHE 2 HA -0.10 0.17 0.90 -0.75 4.62 4.83 2hccA17 PHE 2 HB2 -0.11 -0.04 0.05 -0.04 3.15 3.01 2hccA17 PHE 2 HB3 -0.11 -0.03 -0.03 -0.04 3.06 2.86 2hccA17 PHE 2 HD2 -0.03 -0.07 -0.01 -0.04 7.28 7.13 2hccA17 PHE 2 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.29 2hccA17 PHE 2 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2hccA17 ALA 3 H 0.16 0.05 0.09 -0.55 8.40 8.16 2hccA17 ALA 3 HA 0.01 -0.10 0.41 -0.75 4.34 3.91 2hccA17 ALA 3 HB3 -0.02 -0.01 -0.22 -0.04 1.41 1.11 2hccA17 ALA 4 H -0.03 0.00 0.07 -0.55 8.40 7.90 2hccA17 ALA 4 HA -0.05 -0.02 0.32 -0.75 4.34 3.84 2hccA17 ALA 4 HB3 0.03 -0.01 -0.22 -0.04 1.41 1.16 2hccA17 ASP 5 H 0.07 0.09 0.12 -0.55 8.40 8.13 2hccA17 ASP 5 HA 0.11 0.26 0.81 -0.75 4.63 5.05 2hccA17 ASP 5 HB2 0.11 -0.06 0.01 -0.04 2.71 2.73 2hccA17 ASP 5 HB3 0.43 0.04 -0.10 -0.04 2.70 3.02 2hccA17 CYS 6 H 0.15 0.29 0.13 -0.55 8.50 8.52 2hccA17 CYS 6 HA 0.13 0.15 0.75 -0.75 4.58 4.85 2hccA17 CYS 6 HB2 0.07 0.01 -0.07 -0.04 2.97 2.94 2hccA17 CYS 6 HB3 0.07 0.05 0.10 -0.04 2.97 3.14 2hccA17 CYS 7 H 0.08 0.41 0.08 -0.55 8.50 8.53 2hccA17 CYS 7 HA 0.03 0.12 0.75 -0.75 4.58 4.74 2hccA17 CYS 7 HB2 0.14 -0.05 -0.31 -0.04 2.97 2.70 2hccA17 CYS 7 HB3 0.15 -0.00 -0.26 -0.04 2.97 2.82 2hccA17 THR 8 H -0.04 0.13 0.14 -0.55 8.28 7.95 2hccA17 THR 8 HA -0.12 0.22 0.77 -0.75 4.39 4.51 2hccA17 THR 8 HB -0.08 0.01 0.05 -0.04 4.32 4.26 2hccA17 THR 8 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.97 2hccA17 SER 9 H -0.12 0.03 0.06 -0.55 8.46 7.88 2hccA17 SER 9 HA -0.33 0.13 0.80 -0.75 4.49 4.34 2hccA17 SER 9 HB2 -0.08 0.06 0.04 -0.04 3.95 3.93 2hccA17 SER 9 HB3 -0.09 -0.01 -0.19 -0.04 3.93 3.60 2hccA17 TYR 10 H -0.27 0.09 0.04 -0.55 8.29 7.60 2hccA17 TYR 10 HA 0.01 0.13 0.53 -0.75 4.56 4.48 2hccA17 TYR 10 HB2 0.00 0.04 0.09 -0.04 3.06 3.15 2hccA17 TYR 10 HB3 0.01 -0.05 0.31 -0.04 2.98 3.21 2hccA17 TYR 10 HD2 0.00 0.02 -0.33 -0.04 7.15 6.81 2hccA17 TYR 10 HE2 -0.01 0.02 -0.16 -0.04 6.85 6.66 2hccA17 ILE 11 H 0.15 0.32 0.35 -0.55 8.25 8.52 2hccA17 ILE 11 HA 0.05 0.07 0.47 -0.75 4.18 4.02 2hccA17 ILE 11 HB 0.02 -0.04 0.11 -0.04 1.89 1.93 2hccA17 ILE 11 HG12 0.02 -0.06 -0.31 -0.04 1.49 1.10 2hccA17 ILE 11 HG13 -0.02 0.05 -0.16 -0.04 1.21 1.04 2hccA17 ILE 11 HG23 0.04 0.02 0.09 -0.04 0.93 1.04 2hccA17 ILE 11 HD13 0.04 -0.04 0.12 -0.04 0.88 0.95 2hccA17 SER 12 H 0.02 0.11 0.16 -0.55 8.46 8.21 2hccA17 SER 12 HA 0.02 0.19 0.71 -0.75 4.49 4.65 2hccA17 SER 12 HB2 0.01 -0.00 0.10 -0.04 3.95 4.01 2hccA17 SER 12 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2hccA17 GLN 13 H 0.01 0.02 -0.20 -0.55 8.47 7.75 2hccA17 GLN 13 HA -0.01 0.19 0.67 -0.75 4.36 4.46 2hccA17 GLN 13 HB2 -0.01 -0.10 0.15 -0.04 2.15 2.14 2hccA17 GLN 13 HB3 -0.01 0.08 -0.14 -0.04 2.02 1.92 2hccA17 GLN 13 HG2 -0.00 -0.11 -0.09 -0.04 2.40 2.16 2hccA17 GLN 13 HG3 -0.01 0.07 -0.17 -0.04 2.39 2.24 2hccA17 GLN 13 HE21 -0.03 0.38 -0.05 -0.04 6.97 7.23 2hccA17 GLN 13 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.54 2hccA17 SER 14 H -0.02 0.11 0.10 -0.55 8.46 8.10 2hccA17 SER 14 HA -0.05 0.03 0.41 -0.75 4.49 4.13 2hccA17 SER 14 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.95 2hccA17 SER 14 HB3 -0.06 0.07 0.02 -0.04 3.93 3.92 2hccA17 ILE 15 H -0.11 0.07 0.12 -0.55 8.25 7.77 2hccA17 ILE 15 HA -0.14 0.13 0.41 -0.75 4.18 3.83 2hccA17 ILE 15 HB -0.27 -0.04 0.05 -0.04 1.89 1.58 2hccA17 ILE 15 HG12 -0.13 0.03 0.01 -0.04 1.49 1.35 2hccA17 ILE 15 HG13 -0.26 -0.04 -0.05 -0.04 1.21 0.82 2hccA17 ILE 15 HG23 -0.71 -0.02 -0.29 -0.04 0.93 -0.14 2hccA17 ILE 15 HD13 -0.13 0.02 -0.10 -0.04 0.88 0.62 2hccA17 PRO 16 HA -0.08 0.14 0.43 -0.51 4.44 4.43 2hccA17 PRO 16 HB2 -0.04 -0.01 0.12 -0.04 2.28 2.31 2hccA17 PRO 16 HB3 -0.04 0.09 0.04 -0.04 2.02 2.07 2hccA17 PRO 16 HG2 -0.05 0.01 -0.04 -0.04 2.03 1.90 2hccA17 PRO 16 HG3 -0.03 0.08 0.01 -0.04 2.03 2.05 2hccA17 PRO 16 HD2 -0.17 0.05 0.03 -0.04 3.68 3.55 2hccA17 PRO 16 HD3 -0.08 0.22 0.17 -0.04 3.65 3.91 2hccA17 CYS 17 H -0.16 0.57 -0.30 -0.55 8.50 8.06 2hccA17 CYS 17 HA -0.17 0.06 0.30 -0.75 4.58 4.02 2hccA17 CYS 17 HB2 -0.10 0.04 -0.01 -0.04 2.97 2.86 2hccA17 CYS 17 HB3 -0.11 0.05 0.05 -0.04 2.97 2.92 2hccA17 SER 18 H -0.06 0.06 -0.40 -0.55 8.46 7.51 2hccA17 SER 18 HA -0.01 0.12 0.34 -0.75 4.49 4.19 2hccA17 SER 18 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 2hccA17 SER 18 HB3 -0.03 -0.07 0.01 -0.04 3.93 3.80 2hccA17 LEU 19 H -0.02 0.21 -0.86 -0.55 8.37 7.16 2hccA17 LEU 19 HA 0.01 0.19 0.71 -0.75 4.35 4.51 2hccA17 LEU 19 HB2 -0.01 -0.01 -0.14 -0.04 1.64 1.43 2hccA17 LEU 19 HB3 0.01 -0.11 0.06 -0.04 1.64 1.56 2hccA17 LEU 19 HG 0.01 0.10 0.08 -0.04 1.64 1.78 2hccA17 LEU 19 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.69 2hccA17 LEU 19 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 2hccA17 MET 20 H 0.02 0.32 -0.05 -0.55 8.47 8.21 2hccA17 MET 20 HA 0.09 0.01 0.68 -0.75 4.52 4.55 2hccA17 MET 20 HB2 0.15 0.10 -0.01 -0.04 2.15 2.34 2hccA17 MET 20 HB3 0.25 -0.06 -0.19 -0.04 2.03 1.99 2hccA17 MET 20 HG2 -0.03 -0.00 0.11 -0.04 2.63 2.67 2hccA17 MET 20 HG3 -0.17 -0.11 -0.22 -0.04 2.56 2.02 2hccA17 MET 20 HE3 -0.22 -0.06 -0.27 -0.04 2.10 1.51 2hccA17 LYS 21 H 0.10 0.42 0.39 -0.55 8.42 8.77 2hccA17 LYS 21 HA 0.07 0.16 0.70 -0.75 4.32 4.49 2hccA17 LYS 21 HB2 0.05 -0.08 0.05 -0.04 1.87 1.85 2hccA17 LYS 21 HB3 0.06 0.04 0.07 -0.04 1.79 1.91 2hccA17 LYS 21 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 2hccA17 LYS 21 HG3 0.04 0.05 -0.30 -0.04 1.46 1.22 2hccA17 LYS 21 HD2 0.04 0.00 0.03 -0.04 1.69 1.72 2hccA17 LYS 21 HD3 0.05 0.07 0.19 -0.04 1.68 1.96 2hccA17 LYS 21 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 2hccA17 LYS 21 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 2hccA17 SER 22 H 0.12 0.31 0.19 -0.55 8.46 8.53 2hccA17 SER 22 HA 0.07 0.20 0.75 -0.75 4.49 4.75 2hccA17 SER 22 HB2 0.02 0.11 -0.20 -0.04 3.95 3.84 2hccA17 SER 22 HB3 0.03 -0.09 0.08 -0.04 3.93 3.91 2hccA17 TYR 23 H 0.04 0.21 0.13 -0.55 8.29 8.13 2hccA17 TYR 23 HA -0.10 0.03 0.90 -0.75 4.56 4.63 2hccA17 TYR 23 HB2 -0.97 0.01 -0.10 -0.04 3.06 1.95 2hccA17 TYR 23 HB3 -0.20 -0.05 -0.04 -0.04 2.98 2.65 2hccA17 TYR 23 HD2 -0.16 0.00 -0.17 -0.04 7.15 6.78 2hccA17 TYR 23 HE2 -0.06 0.16 -0.05 -0.04 6.85 6.86 2hccA17 PHE 24 H -0.37 0.56 0.28 -0.55 8.34 8.26 2hccA17 PHE 24 HA -0.21 0.11 0.75 -0.75 4.62 4.51 2hccA17 PHE 24 HB2 -0.09 0.01 0.05 -0.04 3.15 3.08 2hccA17 PHE 24 HB3 -0.12 0.05 -0.33 -0.04 3.06 2.61 2hccA17 PHE 24 HD2 -0.04 0.13 -0.32 -0.04 7.28 7.02 2hccA17 PHE 24 HE2 0.00 0.01 -0.14 -0.04 7.38 7.21 2hccA17 PHE 24 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 2hccA17 GLU 25 H 0.10 0.15 0.18 -0.55 8.60 8.48 2hccA17 GLU 25 HA -0.14 0.06 0.82 -0.75 4.29 4.27 2hccA17 GLU 25 HB2 0.05 -0.01 0.21 -0.04 2.09 2.30 2hccA17 GLU 25 HB3 0.01 0.04 0.07 -0.04 1.99 2.08 2hccA17 GLU 25 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 2hccA17 GLU 25 HG3 0.01 -0.07 -0.12 -0.04 2.34 2.12 2hccA17 THR 26 H -0.02 0.37 0.34 -0.55 8.28 8.41 2hccA17 THR 26 HA 0.30 0.05 0.42 -0.75 4.39 4.41 2hccA17 THR 26 HB 0.12 -0.01 0.32 -0.04 4.32 4.70 2hccA17 THR 26 HG23 0.07 0.08 0.10 -0.04 1.22 1.43 2hccA17 SER 27 H 0.11 0.16 0.22 -0.55 8.46 8.41 2hccA17 SER 27 HA 0.06 0.27 0.90 -0.75 4.49 4.96 2hccA17 SER 27 HB2 0.06 -0.07 0.06 -0.04 3.95 3.96 2hccA17 SER 27 HB3 0.04 -0.01 0.16 -0.04 3.93 4.07 2hccA17 SER 28 H 0.04 0.18 0.15 -0.55 8.46 8.28 2hccA17 SER 28 HA 0.03 0.14 0.38 -0.75 4.49 4.29 2hccA17 SER 28 HB2 0.03 -0.04 0.11 -0.04 3.95 4.00 2hccA17 SER 28 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 2hccA17 GLU 29 H 0.05 -0.07 -0.45 -0.55 8.60 7.58 2hccA17 GLU 29 HA 0.05 0.10 0.37 -0.75 4.29 4.06 2hccA17 GLU 29 HB2 0.04 -0.07 0.02 -0.04 2.09 2.04 2hccA17 GLU 29 HB3 0.07 0.01 -0.10 -0.04 1.99 1.92 2hccA17 GLU 29 HG2 0.07 0.04 0.07 -0.04 2.34 2.48 2hccA17 GLU 29 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.29 2hccA17 CYS 30 H 0.07 0.22 -0.49 -0.55 8.50 7.75 2hccA17 CYS 30 HA 0.11 0.03 0.37 -0.75 4.58 4.34 2hccA17 CYS 30 HB2 0.07 0.26 0.10 -0.04 2.97 3.36 2hccA17 CYS 30 HB3 0.07 0.10 -0.00 -0.04 2.97 3.10 2hccA17 SER 31 H -0.03 0.12 0.13 -0.55 8.46 8.14 2hccA17 SER 31 HA -0.00 0.08 0.33 -0.75 4.49 4.14 2hccA17 SER 31 HB2 -0.09 0.01 0.13 -0.04 3.95 3.96 2hccA17 SER 31 HB3 -0.06 -0.01 -0.01 -0.04 3.93 3.81 2hccA17 LYS 32 H 0.01 -0.02 -0.59 -0.55 8.42 7.27 2hccA17 LYS 32 HA 0.02 0.13 0.64 -0.75 4.32 4.35 2hccA17 LYS 32 HB2 -0.02 -0.17 -0.18 -0.04 1.87 1.46 2hccA17 LYS 32 HB3 -0.00 0.20 0.02 -0.04 1.79 1.97 2hccA17 LYS 32 HG2 -0.01 0.18 0.22 -0.04 1.46 1.80 2hccA17 LYS 32 HG3 -0.03 -0.09 -0.13 -0.04 1.46 1.17 2hccA17 LYS 32 HD2 -0.06 0.03 0.05 -0.04 1.69 1.67 2hccA17 LYS 32 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 2hccA17 LYS 32 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.91 2hccA17 LYS 32 HE3 -0.05 -0.03 0.04 -0.04 2.99 2.91 2hccA17 PRO 33 HA 0.06 0.09 0.41 -0.51 4.44 4.48 2hccA17 PRO 33 HB2 0.04 -0.05 0.04 -0.04 2.28 2.26 2hccA17 PRO 33 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 2hccA17 PRO 33 HG2 0.07 -0.01 -0.01 -0.04 2.03 2.04 2hccA17 PRO 33 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2hccA17 PRO 33 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 2hccA17 PRO 33 HD3 0.03 0.20 0.10 -0.04 3.65 3.94 2hccA17 GLY 34 H 0.02 0.10 0.14 -0.55 8.43 8.14 2hccA17 GLY 34 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.73 2hccA17 GLY 34 HA3 0.17 0.17 0.47 -0.51 4.01 4.31 2hccA17 VAL 35 H -0.28 0.60 0.13 -0.55 8.24 8.14 2hccA17 VAL 35 HA -0.34 0.17 0.94 -0.75 4.13 4.15 2hccA17 VAL 35 HB -0.25 0.21 0.14 -0.04 2.12 2.18 2hccA17 VAL 35 HG13 -0.68 -0.02 -0.21 -0.04 0.97 0.03 2hccA17 VAL 35 HG23 -0.17 -0.01 -0.06 -0.04 0.95 0.67 2hccA17 ILE 36 H -0.89 0.53 0.29 -0.55 8.25 7.63 2hccA17 ILE 36 HA -0.13 0.30 1.03 -0.75 4.18 4.62 2hccA17 ILE 36 HB -1.49 0.01 0.13 -0.04 1.89 0.50 2hccA17 ILE 36 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.34 2hccA17 ILE 36 HG13 -0.17 -0.03 -0.29 -0.04 1.21 0.68 2hccA17 ILE 36 HG23 0.17 0.02 -0.20 -0.04 0.93 0.89 2hccA17 ILE 36 HD13 0.20 -0.00 -0.24 -0.04 0.88 0.79 2hccA17 PHE 37 H 0.27 0.22 0.18 -0.55 8.34 8.46 2hccA17 PHE 37 HA 0.09 0.05 0.67 -0.75 4.62 4.67 2hccA17 PHE 37 HB2 0.00 -0.09 0.05 -0.04 3.15 3.07 2hccA17 PHE 37 HB3 0.04 0.04 -0.17 -0.04 3.06 2.94 2hccA17 PHE 37 HD2 -0.02 0.04 -0.14 -0.04 7.28 7.12 2hccA17 PHE 37 HE2 -0.19 -0.01 -0.15 -0.04 7.38 6.99 2hccA17 PHE 37 HZ -0.20 0.06 -0.02 -0.04 7.32 7.11 2hccA17 LEU 38 H 0.20 0.40 0.09 -0.55 8.37 8.52 2hccA17 LEU 38 HA 0.16 0.25 0.97 -0.75 4.35 4.97 2hccA17 LEU 38 HB2 0.19 0.22 0.29 -0.04 1.64 2.29 2hccA17 LEU 38 HB3 0.10 -0.13 0.20 -0.04 1.64 1.77 2hccA17 LEU 38 HG 0.13 0.06 0.11 -0.04 1.64 1.90 2hccA17 LEU 38 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 2hccA17 LEU 38 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 2hccA17 THR 39 H 0.10 0.56 0.25 -0.55 8.28 8.64 2hccA17 THR 39 HA 0.08 0.11 0.84 -0.75 4.39 4.66 2hccA17 THR 39 HB 0.04 0.12 0.07 -0.04 4.32 4.51 2hccA17 THR 39 HG23 0.07 0.02 -0.26 -0.04 1.22 1.01 2hccA17 LYS 40 H 0.05 0.43 0.27 -0.55 8.42 8.61 2hccA17 LYS 40 HA 0.03 0.11 0.44 -0.75 4.32 4.15 2hccA17 LYS 40 HB2 0.04 0.04 0.11 -0.04 1.87 2.01 2hccA17 LYS 40 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 2hccA17 LYS 40 HG2 0.02 0.01 0.12 -0.04 1.46 1.57 2hccA17 LYS 40 HG3 0.03 0.03 0.04 -0.04 1.46 1.51 2hccA17 LYS 40 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 2hccA17 LYS 40 HD3 0.02 -0.01 -0.12 -0.04 1.68 1.53 2hccA17 LYS 40 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 2hccA17 LYS 40 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2hccA17 LYS 41 H 0.03 0.06 -0.23 -0.55 8.42 7.73 2hccA17 LYS 41 HA 0.02 0.09 0.38 -0.75 4.32 4.06 2hccA17 LYS 41 HB2 0.02 -0.07 0.03 -0.04 1.87 1.82 2hccA17 LYS 41 HB3 0.02 0.05 -0.09 -0.04 1.79 1.72 2hccA17 LYS 41 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 2hccA17 LYS 41 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 2hccA17 LYS 41 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2hccA17 LYS 41 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2hccA17 LYS 41 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2hccA17 LYS 41 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2hccA17 GLY 42 H 0.03 0.23 -0.79 -0.55 8.43 7.35 2hccA17 GLY 42 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 2hccA17 GLY 42 HA3 0.02 0.14 0.71 -0.51 4.01 4.37 2hccA17 ARG 43 H 0.05 0.20 0.20 -0.55 8.46 8.36 2hccA17 ARG 43 HA 0.04 0.21 0.67 -0.75 4.34 4.50 2hccA17 ARG 43 HB2 0.03 -0.01 -0.46 -0.04 1.90 1.42 2hccA17 ARG 43 HB3 0.05 -0.06 -0.11 -0.04 1.80 1.64 2hccA17 ARG 43 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 2hccA17 ARG 43 HG3 0.03 0.07 0.16 -0.04 1.67 1.89 2hccA17 ARG 43 HD2 0.02 0.11 -0.13 -0.04 3.22 3.18 2hccA17 ARG 43 HD3 0.02 -0.06 -0.08 -0.04 3.22 3.06 2hccA17 GLN 44 H 0.06 0.23 0.15 -0.55 8.47 8.37 2hccA17 GLN 44 HA 0.13 0.35 0.95 -0.75 4.36 5.04 2hccA17 GLN 44 HB2 0.10 -0.02 0.02 -0.04 2.15 2.21 2hccA17 GLN 44 HB3 0.17 0.04 -0.05 -0.04 2.02 2.14 2hccA17 GLN 44 HG2 0.12 0.28 -0.34 -0.04 2.40 2.42 2hccA17 GLN 44 HG3 0.07 -0.07 -0.43 -0.04 2.39 1.93 2hccA17 GLN 44 HE21 0.06 -0.01 -0.10 -0.04 6.97 6.88 2hccA17 GLN 44 HE22 0.05 -0.00 -0.10 -0.04 7.69 7.60 2hccA17 VAL 45 H 0.15 0.49 0.28 -0.55 8.24 8.62 2hccA17 VAL 45 HA 0.08 0.20 0.88 -0.75 4.13 4.54 2hccA17 VAL 45 HB 0.16 -0.05 0.09 -0.04 2.12 2.28 2hccA17 VAL 45 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2hccA17 VAL 45 HG23 0.04 0.04 -0.14 -0.04 0.95 0.84 2hccA17 CYS 46 H 0.10 0.16 0.15 -0.55 8.50 8.36 2hccA17 CYS 46 HA 0.07 0.23 0.88 -0.75 4.58 5.01 2hccA17 CYS 46 HB2 0.15 0.01 0.13 -0.04 2.97 3.22 2hccA17 CYS 46 HB3 0.37 0.03 -0.10 -0.04 2.97 3.23 2hccA17 ALA 47 H -0.11 0.64 0.23 -0.55 8.40 8.62 2hccA17 ALA 47 HA -0.23 0.07 0.96 -0.75 4.34 4.38 2hccA17 ALA 47 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 2hccA17 LYS 48 H -0.44 0.07 0.16 -0.55 8.42 7.65 2hccA17 LYS 48 HA -0.77 0.17 0.35 -0.75 4.32 3.31 2hccA17 LYS 48 HB2 -0.12 -0.03 0.18 -0.04 1.87 1.86 2hccA17 LYS 48 HB3 -0.09 -0.17 0.01 -0.04 1.79 1.50 2hccA17 LYS 48 HG2 0.21 0.09 0.09 -0.04 1.46 1.81 2hccA17 LYS 48 HG3 0.28 0.03 0.05 -0.04 1.46 1.79 2hccA17 LYS 48 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 2hccA17 LYS 48 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 2hccA17 LYS 48 HE2 0.05 0.00 0.00 -0.04 2.99 3.01 2hccA17 LYS 48 HE3 0.14 0.05 0.01 -0.04 2.99 3.15 2hccA17 PRO 49 HA -0.12 0.12 0.44 -0.51 4.44 4.37 2hccA17 PRO 49 HB2 -0.04 0.07 -0.03 -0.04 2.28 2.24 2hccA17 PRO 49 HB3 -0.03 0.04 0.07 -0.04 2.02 2.05 2hccA17 PRO 49 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 2hccA17 PRO 49 HG3 0.01 0.12 0.04 -0.04 2.03 2.16 2hccA17 PRO 49 HD2 -0.02 0.07 0.19 -0.04 3.68 3.88 2hccA17 PRO 49 HD3 0.01 0.22 0.14 -0.04 3.65 3.98 2hccA17 SER 50 H -0.06 0.11 -0.19 -0.55 8.46 7.77 2hccA17 SER 50 HA -0.06 0.19 0.73 -0.75 4.49 4.60 2hccA17 SER 50 HB2 -0.03 0.00 0.07 -0.04 3.95 3.96 2hccA17 SER 50 HB3 -0.03 0.03 0.10 -0.04 3.93 3.98 2hccA17 GLY 51 H -0.08 0.19 -0.35 -0.55 8.43 7.65 2hccA17 GLY 51 HA2 -0.03 0.13 0.33 -0.51 4.01 3.92 2hccA17 GLY 51 HA3 -0.05 0.00 0.27 -0.51 4.01 3.72 2hccA17 PRO 52 HA -0.03 0.14 0.47 -0.51 4.44 4.51 2hccA17 PRO 52 HB2 -0.02 0.05 0.20 -0.04 2.28 2.46 2hccA17 PRO 52 HB3 -0.02 0.08 0.15 -0.04 2.02 2.19 2hccA17 PRO 52 HG2 -0.03 0.01 0.14 -0.04 2.03 2.12 2hccA17 PRO 52 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 2hccA17 PRO 52 HD2 -0.02 0.05 0.19 -0.04 3.68 3.85 2hccA17 PRO 52 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 2hccA17 GLY 53 H -0.04 0.40 0.30 -0.55 8.43 8.55 2hccA17 GLY 53 HA2 -0.05 0.02 0.35 -0.51 4.01 3.82 2hccA17 GLY 53 HA3 -0.06 0.28 0.84 -0.51 4.01 4.56 2hccA17 VAL 54 H -0.05 0.24 -0.54 -0.55 8.24 7.34 2hccA17 VAL 54 HA -0.10 0.06 0.30 -0.75 4.13 3.63 2hccA17 VAL 54 HB -0.02 0.04 -0.05 -0.04 2.12 2.05 2hccA17 VAL 54 HG13 0.22 0.07 -0.23 -0.04 0.97 0.99 2hccA17 VAL 54 HG23 -0.06 -0.02 -0.06 -0.04 0.95 0.77 2hccA17 GLN 55 H -0.04 0.19 -0.24 -0.55 8.47 7.83 2hccA17 GLN 55 HA -0.11 0.14 0.40 -0.75 4.36 4.04 2hccA17 GLN 55 HB2 -0.05 0.01 0.09 -0.04 2.15 2.17 2hccA17 GLN 55 HB3 -0.05 0.04 -0.06 -0.04 2.02 1.91 2hccA17 GLN 55 HG2 -0.08 0.09 0.06 -0.04 2.40 2.43 2hccA17 GLN 55 HG3 -0.05 0.02 0.03 -0.04 2.39 2.35 2hccA17 GLN 55 HE21 -0.08 0.04 0.01 -0.04 6.97 6.90 2hccA17 GLN 55 HE22 -0.08 0.02 -0.01 -0.04 7.69 7.58 2hccA17 ASP 56 H -0.05 0.03 -0.38 -0.55 8.40 7.46 2hccA17 ASP 56 HA -0.04 0.08 0.39 -0.75 4.63 4.32 2hccA17 ASP 56 HB2 -0.04 -0.07 0.10 -0.04 2.71 2.66 2hccA17 ASP 56 HB3 -0.05 0.15 0.10 -0.04 2.70 2.87 2hccA17 CYS 57 H -0.05 0.37 -0.32 -0.55 8.50 7.96 2hccA17 CYS 57 HA -0.02 0.06 0.38 -0.75 4.58 4.24 2hccA17 CYS 57 HB2 0.00 0.15 0.07 -0.04 2.97 3.16 2hccA17 CYS 57 HB3 -0.19 -0.04 0.01 -0.04 2.97 2.70 2hccA17 MET 58 H -0.06 0.34 -0.29 -0.55 8.47 7.91 2hccA17 MET 58 HA -0.45 0.01 0.36 -0.75 4.52 3.68 2hccA17 MET 58 HB2 -0.41 0.14 0.13 -0.04 2.15 1.97 2hccA17 MET 58 HB3 -1.44 0.00 -0.01 -0.04 2.03 0.54 2hccA17 MET 58 HG2 -1.23 -0.09 -0.07 -0.04 2.63 1.20 2hccA17 MET 58 HG3 -0.27 0.30 0.06 -0.04 2.56 2.60 2hccA17 MET 58 HE3 -0.24 0.02 -0.00 -0.04 2.10 1.84 2hccA17 LYS 59 H -0.07 0.34 -0.33 -0.55 8.42 7.80 2hccA17 LYS 59 HA 0.00 0.05 0.41 -0.75 4.32 4.02 2hccA17 LYS 59 HB2 -0.03 0.07 0.20 -0.04 1.87 2.07 2hccA17 LYS 59 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 2hccA17 LYS 59 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 2hccA17 LYS 59 HG3 -0.01 0.04 0.08 -0.04 1.46 1.52 2hccA17 LYS 59 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.59 2hccA17 LYS 59 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2hccA17 LYS 59 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2hccA17 LYS 59 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.93 2hccA17 LYS 60 H 0.02 0.41 -0.16 -0.55 8.42 8.13 2hccA17 LYS 60 HA 0.05 0.02 0.38 -0.75 4.32 4.01 2hccA17 LYS 60 HB2 0.03 0.09 0.14 -0.04 1.87 2.09 2hccA17 LYS 60 HB3 0.04 0.00 0.01 -0.04 1.79 1.80 2hccA17 LYS 60 HG2 0.01 -0.01 0.03 -0.04 1.46 1.46 2hccA17 LYS 60 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 2hccA17 LYS 60 HD2 0.03 0.05 0.05 -0.04 1.69 1.78 2hccA17 LYS 60 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.59 2hccA17 LYS 60 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2hccA17 LYS 60 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 2hccA17 LEU 61 H 0.13 0.22 -0.58 -0.55 8.37 7.59 2hccA17 LEU 61 HA 0.14 0.11 0.43 -0.75 4.35 4.28 2hccA17 LEU 61 HB2 0.35 0.06 0.17 -0.04 1.64 2.18 2hccA17 LEU 61 HB3 0.41 -0.12 0.10 -0.04 1.64 1.98 2hccA17 LEU 61 HG 0.20 0.19 -0.62 -0.04 1.64 1.37 2hccA17 LEU 61 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.88 2hccA17 LEU 61 HD23 0.45 -0.10 -0.25 -0.04 0.89 0.96 2hccA17 LYS 62 H 0.12 0.31 -0.94 -0.55 8.42 7.36 2hccA17 LYS 62 HA 0.13 0.15 0.89 -0.75 4.32 4.74 2hccA17 LYS 62 HB2 0.14 0.11 -0.03 -0.04 1.87 2.05 2hccA17 LYS 62 HB3 0.01 -0.05 0.24 -0.04 1.79 1.96 2hccA17 LYS 62 HG2 -0.43 -0.09 -0.04 -0.04 1.46 0.87 2hccA17 LYS 62 HG3 0.08 0.05 0.02 -0.04 1.46 1.57 2hccA17 LYS 62 HD2 0.08 0.05 -0.06 -0.04 1.69 1.73 2hccA17 LYS 62 HD3 -0.08 -0.07 -0.02 -0.04 1.68 1.46 2hccA17 LYS 62 HE2 -0.13 -0.04 -0.01 -0.04 2.99 2.77 2hccA17 LYS 62 HE3 -0.01 0.05 0.01 -0.04 2.99 3.01 2hccA17 PRO 63 HA 0.11 0.08 0.47 -0.51 4.44 4.59 2hccA17 PRO 63 HB2 0.05 -0.04 0.21 -0.04 2.28 2.46 2hccA17 PRO 63 HB3 0.06 0.05 0.12 -0.04 2.02 2.21 2hccA17 PRO 63 HG2 0.08 -0.02 0.16 -0.04 2.03 2.20 2hccA17 PRO 63 HG3 0.06 0.04 0.09 -0.04 2.03 2.19 2hccA17 PRO 63 HD2 0.14 0.08 0.16 -0.04 3.68 4.02 2hccA17 PRO 63 HD3 0.10 0.27 -0.16 -0.04 3.65 3.82 2hccA17 TYR 64 H 0.24 0.42 0.18 -0.55 8.29 8.58 2hccA17 TYR 64 HA 0.01 0.17 0.73 -0.75 4.56 4.72 2hccA17 TYR 64 HB2 0.02 0.12 0.12 -0.04 3.06 3.28 2hccA17 TYR 64 HB3 0.02 -0.06 0.23 -0.04 2.98 3.13 2hccA17 TYR 64 HD2 0.02 -0.04 -0.32 -0.04 7.15 6.77 2hccA17 TYR 64 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 2hccA17 SER 65 H 0.03 0.27 -0.36 -0.55 8.46 7.85 2hccA17 SER 65 HA 0.04 0.15 0.88 -0.75 4.49 4.81 2hccA17 SER 65 HB2 0.02 0.01 -0.01 -0.04 3.95 3.93 2hccA17 SER 65 HB3 0.04 0.01 -0.06 -0.04 3.93 3.88 2hccA17 ILE 66 H 0.01 0.19 0.04 -0.55 8.25 7.94 2hccA17 ILE 66 HA -0.02 0.26 0.68 -0.75 4.18 4.34 2hccA17 ILE 66 HB -0.01 -0.00 0.07 -0.04 1.89 1.91 2hccA17 ILE 66 HG12 -0.05 0.06 -0.14 -0.04 1.49 1.32 2hccA17 ILE 66 HG13 -0.04 -0.00 -0.35 -0.04 1.21 0.77 2hccA17 ILE 66 HG23 -0.01 0.00 0.03 -0.04 0.93 0.91 2hccA17 ILE 66 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.77