============================================================================= 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 14.296 -37.004 5.765 -99.200 -91.000 PHE 2 1.000 10.395 -31.880 2.084 -99.200 -91.000 TYR 10 0.840 -8.531 -23.113 6.467 -99.200 -91.000 TYR 23 0.840 4.013 -19.046 1.001 -99.200 -91.000 PHE 24 1.000 2.853 -26.516 5.174 -99.200 -91.000 PHE 37 1.000 0.137 -18.505 6.113 -99.200 -91.000 TYR 64 0.840 11.529 -13.026 -7.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hccA12 HIS 1 HA 0.04 -0.08 0.19 -0.75 4.63 4.02 2hccA12 HIS 1 HB2 -0.06 -0.03 0.06 -0.04 3.26 3.19 2hccA12 HIS 1 HB3 -0.15 0.03 -0.06 -0.04 3.20 2.97 2hccA12 HIS 1 HD2 -0.00 -0.00 0.02 -0.04 6.97 6.94 2hccA12 HIS 1 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 2hccA12 PHE 2 H 0.32 0.05 0.07 -0.55 8.34 8.22 2hccA12 PHE 2 HA -0.08 -0.02 0.38 -0.75 4.62 4.15 2hccA12 PHE 2 HB2 -0.14 0.04 0.06 -0.04 3.15 3.07 2hccA12 PHE 2 HB3 -0.10 -0.03 0.15 -0.04 3.06 3.05 2hccA12 PHE 2 HD2 -0.13 0.04 -0.01 -0.04 7.28 7.15 2hccA12 PHE 2 HE2 -0.08 -0.02 0.00 -0.04 7.38 7.24 2hccA12 PHE 2 HZ -0.05 -0.03 0.01 -0.04 7.32 7.21 2hccA12 ALA 3 H -0.09 0.06 0.16 -0.55 8.40 7.99 2hccA12 ALA 3 HA -0.30 0.15 0.78 -0.75 4.34 4.22 2hccA12 ALA 3 HB3 -0.09 0.04 0.17 -0.04 1.41 1.49 2hccA12 ALA 4 H -0.06 0.09 0.15 -0.55 8.40 8.03 2hccA12 ALA 4 HA -0.06 0.26 0.86 -0.75 4.34 4.65 2hccA12 ALA 4 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 2hccA12 ASP 5 H 0.16 0.17 0.24 -0.55 8.40 8.41 2hccA12 ASP 5 HA 0.09 0.07 0.47 -0.75 4.63 4.50 2hccA12 ASP 5 HB2 0.21 0.04 -0.69 -0.04 2.71 2.22 2hccA12 ASP 5 HB3 0.36 -0.00 -0.18 -0.04 2.70 2.84 2hccA12 CYS 6 H 0.09 0.25 0.18 -0.55 8.50 8.48 2hccA12 CYS 6 HA 0.09 0.17 0.73 -0.75 4.58 4.82 2hccA12 CYS 6 HB2 0.05 -0.04 -0.03 -0.04 2.97 2.91 2hccA12 CYS 6 HB3 0.05 0.09 0.03 -0.04 2.97 3.09 2hccA12 CYS 7 H 0.07 0.36 0.08 -0.55 8.50 8.46 2hccA12 CYS 7 HA 0.03 0.12 0.79 -0.75 4.58 4.76 2hccA12 CYS 7 HB2 0.14 -0.05 -0.25 -0.04 2.97 2.78 2hccA12 CYS 7 HB3 0.10 0.03 -0.25 -0.04 2.97 2.81 2hccA12 THR 8 H -0.04 0.12 0.14 -0.55 8.28 7.95 2hccA12 THR 8 HA -0.11 0.20 0.73 -0.75 4.39 4.46 2hccA12 THR 8 HB -0.07 0.02 0.00 -0.04 4.32 4.23 2hccA12 THR 8 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 2hccA12 SER 9 H -0.13 0.02 0.06 -0.55 8.46 7.87 2hccA12 SER 9 HA -0.31 0.15 0.86 -0.75 4.49 4.44 2hccA12 SER 9 HB2 -0.06 -0.06 0.09 -0.04 3.95 3.87 2hccA12 SER 9 HB3 -0.06 0.11 0.03 -0.04 3.93 3.96 2hccA12 TYR 10 H -0.24 0.09 0.08 -0.55 8.29 7.66 2hccA12 TYR 10 HA 0.02 0.15 0.64 -0.75 4.56 4.62 2hccA12 TYR 10 HB2 0.00 0.01 0.09 -0.04 3.06 3.12 2hccA12 TYR 10 HB3 0.01 -0.06 0.34 -0.04 2.98 3.23 2hccA12 TYR 10 HD2 0.01 0.02 -0.34 -0.04 7.15 6.80 2hccA12 TYR 10 HE2 0.00 0.00 -0.17 -0.04 6.85 6.64 2hccA12 ILE 11 H 0.15 0.35 0.31 -0.55 8.25 8.50 2hccA12 ILE 11 HA 0.05 0.05 0.36 -0.75 4.18 3.89 2hccA12 ILE 11 HB 0.00 -0.06 0.19 -0.04 1.89 1.98 2hccA12 ILE 11 HG12 0.01 -0.15 -0.29 -0.04 1.49 1.02 2hccA12 ILE 11 HG13 -0.04 0.17 -0.08 -0.04 1.21 1.22 2hccA12 ILE 11 HG23 0.02 0.01 0.09 -0.04 0.93 1.01 2hccA12 ILE 11 HD13 0.04 -0.04 -0.01 -0.04 0.88 0.83 2hccA12 SER 12 H 0.01 0.09 0.18 -0.55 8.46 8.19 2hccA12 SER 12 HA 0.02 0.22 0.76 -0.75 4.49 4.73 2hccA12 SER 12 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 2hccA12 SER 12 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2hccA12 GLN 13 H -0.00 0.06 -0.02 -0.55 8.47 7.96 2hccA12 GLN 13 HA -0.01 0.15 0.59 -0.75 4.36 4.34 2hccA12 GLN 13 HB2 -0.02 -0.07 0.12 -0.04 2.15 2.15 2hccA12 GLN 13 HB3 -0.01 0.09 -0.24 -0.04 2.02 1.82 2hccA12 GLN 13 HG2 -0.02 -0.19 -0.04 -0.04 2.40 2.12 2hccA12 GLN 13 HG3 -0.03 0.24 -0.20 -0.04 2.39 2.36 2hccA12 GLN 13 HE21 -0.02 0.04 -0.06 -0.04 6.97 6.89 2hccA12 GLN 13 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.59 2hccA12 SER 14 H -0.03 0.10 0.10 -0.55 8.46 8.09 2hccA12 SER 14 HA -0.06 0.01 0.32 -0.75 4.49 4.01 2hccA12 SER 14 HB2 -0.04 -0.01 0.18 -0.04 3.95 4.04 2hccA12 SER 14 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 2hccA12 ILE 15 H -0.14 -0.02 0.00 -0.55 8.25 7.54 2hccA12 ILE 15 HA -0.19 0.13 0.43 -0.75 4.18 3.81 2hccA12 ILE 15 HB -0.37 -0.07 -0.10 -0.04 1.89 1.31 2hccA12 ILE 15 HG12 -0.18 -0.03 -0.04 -0.04 1.49 1.19 2hccA12 ILE 15 HG13 -0.37 -0.01 -0.07 -0.04 1.21 0.72 2hccA12 ILE 15 HG23 -1.01 -0.00 -0.35 -0.04 0.93 -0.48 2hccA12 ILE 15 HD13 -0.20 0.02 -0.10 -0.04 0.88 0.56 2hccA12 PRO 16 HA -0.08 0.09 0.40 -0.51 4.44 4.34 2hccA12 PRO 16 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.21 2hccA12 PRO 16 HB3 -0.05 0.07 0.04 -0.04 2.02 2.04 2hccA12 PRO 16 HG2 -0.08 0.04 0.03 -0.04 2.03 1.98 2hccA12 PRO 16 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 2hccA12 PRO 16 HD2 -0.21 0.05 0.09 -0.04 3.68 3.56 2hccA12 PRO 16 HD3 -0.11 0.23 0.19 -0.04 3.65 3.92 2hccA12 CYS 17 H -0.10 0.39 0.15 -0.55 8.50 8.39 2hccA12 CYS 17 HA -0.08 0.08 0.30 -0.75 4.58 4.13 2hccA12 CYS 17 HB2 -0.03 -0.02 0.02 -0.04 2.97 2.90 2hccA12 CYS 17 HB3 -0.01 0.11 0.05 -0.04 2.97 3.08 2hccA12 SER 18 H -0.03 0.03 -0.29 -0.55 8.46 7.62 2hccA12 SER 18 HA 0.00 0.13 0.35 -0.75 4.49 4.22 2hccA12 SER 18 HB2 -0.02 -0.08 0.04 -0.04 3.95 3.85 2hccA12 SER 18 HB3 -0.01 0.03 0.04 -0.04 3.93 3.95 2hccA12 LEU 19 H -0.01 0.37 -1.07 -0.55 8.37 7.11 2hccA12 LEU 19 HA 0.01 0.15 0.75 -0.75 4.35 4.51 2hccA12 LEU 19 HB2 -0.02 -0.09 -0.19 -0.04 1.64 1.30 2hccA12 LEU 19 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.66 2hccA12 LEU 19 HG 0.01 0.09 0.09 -0.04 1.64 1.79 2hccA12 LEU 19 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2hccA12 LEU 19 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 2hccA12 MET 20 H 0.04 0.46 -0.01 -0.55 8.47 8.41 2hccA12 MET 20 HA 0.09 -0.02 0.81 -0.75 4.52 4.65 2hccA12 MET 20 HB2 0.17 0.06 -0.03 -0.04 2.15 2.30 2hccA12 MET 20 HB3 0.24 0.03 -0.12 -0.04 2.03 2.14 2hccA12 MET 20 HG2 -0.01 -0.07 -0.53 -0.04 2.63 1.98 2hccA12 MET 20 HG3 -0.10 -0.10 -0.28 -0.04 2.56 2.04 2hccA12 MET 20 HE3 -0.12 -0.05 -0.13 -0.04 2.10 1.76 2hccA12 LYS 21 H 0.09 0.36 0.36 -0.55 8.42 8.68 2hccA12 LYS 21 HA 0.06 0.14 0.69 -0.75 4.32 4.46 2hccA12 LYS 21 HB2 0.03 0.02 0.06 -0.04 1.87 1.95 2hccA12 LYS 21 HB3 0.05 -0.15 0.03 -0.04 1.79 1.67 2hccA12 LYS 21 HG2 0.07 -0.00 -0.25 -0.04 1.46 1.24 2hccA12 LYS 21 HG3 0.06 0.07 -0.14 -0.04 1.46 1.41 2hccA12 LYS 21 HD2 0.02 -0.00 -0.10 -0.04 1.69 1.56 2hccA12 LYS 21 HD3 0.03 -0.05 -0.14 -0.04 1.68 1.48 2hccA12 LYS 21 HE2 0.04 -0.02 -0.14 -0.04 2.99 2.82 2hccA12 LYS 21 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 2hccA12 SER 22 H 0.13 0.32 0.19 -0.55 8.46 8.54 2hccA12 SER 22 HA 0.04 0.21 0.59 -0.75 4.49 4.58 2hccA12 SER 22 HB2 -0.01 0.09 -0.34 -0.04 3.95 3.65 2hccA12 SER 22 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 2hccA12 TYR 23 H -0.40 0.32 0.21 -0.55 8.29 7.87 2hccA12 TYR 23 HA -0.22 0.08 0.83 -0.75 4.56 4.51 2hccA12 TYR 23 HB2 -0.98 -0.02 -0.11 -0.04 3.06 1.91 2hccA12 TYR 23 HB3 -0.16 0.02 -0.39 -0.04 2.98 2.41 2hccA12 TYR 23 HD2 -0.11 0.01 -0.39 -0.04 7.15 6.62 2hccA12 TYR 23 HE2 -0.04 0.11 -0.06 -0.04 6.85 6.82 2hccA12 PHE 24 H -0.42 0.59 0.25 -0.55 8.34 8.20 2hccA12 PHE 24 HA -0.05 0.12 0.78 -0.75 4.62 4.71 2hccA12 PHE 24 HB2 -0.05 0.04 0.08 -0.04 3.15 3.18 2hccA12 PHE 24 HB3 -0.10 -0.00 -0.31 -0.04 3.06 2.60 2hccA12 PHE 24 HD2 -0.01 0.11 -0.30 -0.04 7.28 7.04 2hccA12 PHE 24 HE2 0.03 -0.05 -0.22 -0.04 7.38 7.10 2hccA12 PHE 24 HZ 0.04 -0.03 -0.19 -0.04 7.32 7.09 2hccA12 GLU 25 H 0.14 0.15 0.19 -0.55 8.60 8.53 2hccA12 GLU 25 HA -0.14 0.08 0.83 -0.75 4.29 4.30 2hccA12 GLU 25 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 2hccA12 GLU 25 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 2hccA12 GLU 25 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.11 2hccA12 GLU 25 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 2hccA12 THR 26 H -0.01 0.41 0.34 -0.55 8.28 8.47 2hccA12 THR 26 HA 0.29 0.02 0.51 -0.75 4.39 4.45 2hccA12 THR 26 HB 0.11 0.08 0.38 -0.04 4.32 4.85 2hccA12 THR 26 HG23 0.04 -0.04 0.02 -0.04 1.22 1.21 2hccA12 SER 27 H 0.10 0.11 0.24 -0.55 8.46 8.37 2hccA12 SER 27 HA 0.06 0.15 0.60 -0.75 4.49 4.56 2hccA12 SER 27 HB2 0.05 -0.03 0.16 -0.04 3.95 4.09 2hccA12 SER 27 HB3 0.04 -0.02 0.11 -0.04 3.93 4.01 2hccA12 SER 28 H 0.04 0.19 0.17 -0.55 8.46 8.31 2hccA12 SER 28 HA 0.03 0.12 0.34 -0.75 4.49 4.23 2hccA12 SER 28 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 2hccA12 SER 28 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 2hccA12 GLU 29 H 0.03 -0.09 -0.66 -0.55 8.60 7.33 2hccA12 GLU 29 HA 0.02 0.09 0.37 -0.75 4.29 4.02 2hccA12 GLU 29 HB2 0.02 -0.07 0.03 -0.04 2.09 2.03 2hccA12 GLU 29 HB3 0.02 0.00 -0.10 -0.04 1.99 1.88 2hccA12 GLU 29 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 2hccA12 GLU 29 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 2hccA12 CYS 30 H 0.03 0.28 -0.34 -0.55 8.50 7.92 2hccA12 CYS 30 HA 0.02 0.00 0.42 -0.75 4.58 4.27 2hccA12 CYS 30 HB2 0.04 0.19 0.12 -0.04 2.97 3.28 2hccA12 CYS 30 HB3 0.04 0.06 -0.02 -0.04 2.97 3.00 2hccA12 SER 31 H 0.02 0.09 0.13 -0.55 8.46 8.15 2hccA12 SER 31 HA 0.01 0.09 0.34 -0.75 4.49 4.18 2hccA12 SER 31 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 2hccA12 SER 31 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 2hccA12 LYS 32 H 0.03 -0.03 -0.77 -0.55 8.42 7.09 2hccA12 LYS 32 HA 0.03 0.14 0.71 -0.75 4.32 4.44 2hccA12 LYS 32 HB2 0.01 -0.17 -0.24 -0.04 1.87 1.43 2hccA12 LYS 32 HB3 0.02 0.14 -0.00 -0.04 1.79 1.90 2hccA12 LYS 32 HG2 0.02 0.05 0.17 -0.04 1.46 1.65 2hccA12 LYS 32 HG3 -0.00 -0.06 -0.04 -0.04 1.46 1.31 2hccA12 LYS 32 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.59 2hccA12 LYS 32 HD3 -0.01 0.13 0.01 -0.04 1.68 1.77 2hccA12 LYS 32 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.92 2hccA12 LYS 32 HE3 0.05 0.03 0.03 -0.04 2.99 3.06 2hccA12 PRO 33 HA 0.05 0.13 0.37 -0.51 4.44 4.48 2hccA12 PRO 33 HB2 0.03 -0.08 0.07 -0.04 2.28 2.27 2hccA12 PRO 33 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 2hccA12 PRO 33 HG2 0.06 -0.02 -0.03 -0.04 2.03 2.01 2hccA12 PRO 33 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2hccA12 PRO 33 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 2hccA12 PRO 33 HD3 0.03 0.21 0.08 -0.04 3.65 3.93 2hccA12 GLY 34 H 0.02 0.10 0.10 -0.55 8.43 8.10 2hccA12 GLY 34 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2hccA12 GLY 34 HA3 0.18 0.15 0.49 -0.51 4.01 4.32 2hccA12 VAL 35 H -0.22 0.56 0.16 -0.55 8.24 8.18 2hccA12 VAL 35 HA -0.32 0.18 0.93 -0.75 4.13 4.17 2hccA12 VAL 35 HB -0.21 0.13 0.12 -0.04 2.12 2.13 2hccA12 VAL 35 HG13 -0.66 0.01 -0.22 -0.04 0.97 0.05 2hccA12 VAL 35 HG23 -0.16 -0.01 -0.11 -0.04 0.95 0.62 2hccA12 ILE 36 H -0.88 0.54 0.30 -0.55 8.25 7.65 2hccA12 ILE 36 HA -0.09 0.25 0.98 -0.75 4.18 4.57 2hccA12 ILE 36 HB -1.14 0.01 0.07 -0.04 1.89 0.79 2hccA12 ILE 36 HG12 0.02 0.16 0.00 -0.04 1.49 1.63 2hccA12 ILE 36 HG13 -0.08 -0.08 -0.29 -0.04 1.21 0.72 2hccA12 ILE 36 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.85 2hccA12 ILE 36 HD13 0.16 -0.02 -0.24 -0.04 0.88 0.73 2hccA12 PHE 37 H 0.32 0.15 0.15 -0.55 8.34 8.41 2hccA12 PHE 37 HA 0.07 0.14 0.87 -0.75 4.62 4.94 2hccA12 PHE 37 HB2 0.01 -0.13 0.08 -0.04 3.15 3.08 2hccA12 PHE 37 HB3 0.05 0.11 -0.06 -0.04 3.06 3.12 2hccA12 PHE 37 HD2 0.00 0.05 -0.15 -0.04 7.28 7.14 2hccA12 PHE 37 HE2 -0.12 -0.02 -0.12 -0.04 7.38 7.07 2hccA12 PHE 37 HZ -0.16 0.00 -0.04 -0.04 7.32 7.08 2hccA12 LEU 38 H 0.21 0.47 0.13 -0.55 8.37 8.63 2hccA12 LEU 38 HA 0.18 0.29 0.89 -0.75 4.35 4.96 2hccA12 LEU 38 HB2 0.20 -0.03 -0.01 -0.04 1.64 1.76 2hccA12 LEU 38 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.67 2hccA12 LEU 38 HG 0.22 0.01 -0.09 -0.04 1.64 1.74 2hccA12 LEU 38 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.81 2hccA12 LEU 38 HD23 0.07 0.03 -0.07 -0.04 0.89 0.89 2hccA12 THR 39 H 0.11 0.51 0.15 -0.55 8.28 8.50 2hccA12 THR 39 HA 0.08 -0.03 0.80 -0.75 4.39 4.49 2hccA12 THR 39 HB 0.05 0.18 0.19 -0.04 4.32 4.70 2hccA12 THR 39 HG23 0.08 -0.00 -0.15 -0.04 1.22 1.10 2hccA12 LYS 40 H 0.05 0.21 0.09 -0.55 8.42 8.22 2hccA12 LYS 40 HA 0.03 0.14 0.40 -0.75 4.32 4.14 2hccA12 LYS 40 HB2 0.03 0.03 0.08 -0.04 1.87 1.97 2hccA12 LYS 40 HB3 0.03 -0.01 0.04 -0.04 1.79 1.80 2hccA12 LYS 40 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 2hccA12 LYS 40 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 2hccA12 LYS 40 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2hccA12 LYS 40 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.57 2hccA12 LYS 40 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2hccA12 LYS 40 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2hccA12 LYS 41 H 0.04 0.02 -0.25 -0.55 8.42 7.67 2hccA12 LYS 41 HA 0.02 0.12 0.40 -0.75 4.32 4.10 2hccA12 LYS 41 HB2 0.03 -0.06 0.08 -0.04 1.87 1.87 2hccA12 LYS 41 HB3 0.03 0.02 -0.05 -0.04 1.79 1.74 2hccA12 LYS 41 HG2 0.02 0.05 0.07 -0.04 1.46 1.56 2hccA12 LYS 41 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 2hccA12 LYS 41 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2hccA12 LYS 41 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2hccA12 LYS 41 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2hccA12 LYS 41 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 2hccA12 GLY 42 H 0.04 0.26 -0.69 -0.55 8.43 7.50 2hccA12 GLY 42 HA2 0.04 0.07 0.25 -0.51 4.01 3.86 2hccA12 GLY 42 HA3 0.03 0.15 0.70 -0.51 4.01 4.38 2hccA12 ARG 43 H 0.05 -0.14 -0.11 -0.55 8.46 7.72 2hccA12 ARG 43 HA 0.06 0.20 0.62 -0.75 4.34 4.46 2hccA12 ARG 43 HB2 0.04 -0.06 -0.00 -0.04 1.90 1.84 2hccA12 ARG 43 HB3 0.06 0.01 -0.01 -0.04 1.80 1.81 2hccA12 ARG 43 HG2 0.04 -0.00 0.02 -0.04 1.67 1.68 2hccA12 ARG 43 HG3 0.05 -0.03 0.14 -0.04 1.67 1.79 2hccA12 ARG 43 HD2 0.04 0.05 -0.03 -0.04 3.22 3.23 2hccA12 ARG 43 HD3 0.03 -0.00 -0.19 -0.04 3.22 3.02 2hccA12 GLN 44 H 0.08 0.20 0.19 -0.55 8.47 8.38 2hccA12 GLN 44 HA 0.15 0.40 0.92 -0.75 4.36 5.08 2hccA12 GLN 44 HB2 0.12 -0.05 0.00 -0.04 2.15 2.18 2hccA12 GLN 44 HB3 0.19 0.03 -0.04 -0.04 2.02 2.15 2hccA12 GLN 44 HG2 0.14 0.26 -0.38 -0.04 2.40 2.38 2hccA12 GLN 44 HG3 0.10 -0.05 -0.49 -0.04 2.39 1.90 2hccA12 GLN 44 HE21 0.14 0.01 -0.13 -0.04 6.97 6.95 2hccA12 GLN 44 HE22 0.08 -0.01 -0.12 -0.04 7.69 7.60 2hccA12 VAL 45 H 0.18 0.45 0.31 -0.55 8.24 8.63 2hccA12 VAL 45 HA 0.09 0.22 0.92 -0.75 4.13 4.61 2hccA12 VAL 45 HB 0.17 -0.04 0.10 -0.04 2.12 2.31 2hccA12 VAL 45 HG13 0.02 -0.01 0.01 -0.04 0.97 0.96 2hccA12 VAL 45 HG23 0.04 0.03 -0.13 -0.04 0.95 0.85 2hccA12 CYS 46 H 0.12 0.15 0.15 -0.55 8.50 8.37 2hccA12 CYS 46 HA 0.12 0.25 0.83 -0.75 4.58 5.02 2hccA12 CYS 46 HB2 0.21 0.04 0.15 -0.04 2.97 3.33 2hccA12 CYS 46 HB3 0.40 0.02 -0.15 -0.04 2.97 3.19 2hccA12 ALA 47 H -0.02 0.70 0.25 -0.55 8.40 8.79 2hccA12 ALA 47 HA -0.23 0.09 0.97 -0.75 4.34 4.41 2hccA12 ALA 47 HB3 0.03 0.00 0.00 -0.04 1.41 1.40 2hccA12 LYS 48 H -0.45 0.06 0.12 -0.55 8.42 7.61 2hccA12 LYS 48 HA -0.73 0.16 0.35 -0.75 4.32 3.34 2hccA12 LYS 48 HB2 -0.13 -0.04 0.14 -0.04 1.87 1.81 2hccA12 LYS 48 HB3 -0.09 -0.16 0.00 -0.04 1.79 1.50 2hccA12 LYS 48 HG2 0.17 0.09 0.07 -0.04 1.46 1.75 2hccA12 LYS 48 HG3 0.29 0.03 0.03 -0.04 1.46 1.77 2hccA12 LYS 48 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.59 2hccA12 LYS 48 HD3 0.05 0.02 0.00 -0.04 1.68 1.72 2hccA12 LYS 48 HE2 0.07 0.03 -0.00 -0.04 2.99 3.05 2hccA12 LYS 48 HE3 0.17 0.03 0.00 -0.04 2.99 3.16 2hccA12 PRO 49 HA -0.10 0.13 0.45 -0.51 4.44 4.40 2hccA12 PRO 49 HB2 -0.04 0.07 -0.03 -0.04 2.28 2.24 2hccA12 PRO 49 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 2hccA12 PRO 49 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 2hccA12 PRO 49 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 2hccA12 PRO 49 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 2hccA12 PRO 49 HD3 -0.02 0.21 0.14 -0.04 3.65 3.95 2hccA12 SER 50 H -0.06 0.11 -0.17 -0.55 8.46 7.80 2hccA12 SER 50 HA -0.05 0.20 0.74 -0.75 4.49 4.63 2hccA12 SER 50 HB2 -0.02 -0.00 0.05 -0.04 3.95 3.94 2hccA12 SER 50 HB3 -0.03 0.03 0.11 -0.04 3.93 3.99 2hccA12 GLY 51 H -0.07 0.16 -0.34 -0.55 8.43 7.63 2hccA12 GLY 51 HA2 -0.03 0.17 0.39 -0.51 4.01 4.04 2hccA12 GLY 51 HA3 -0.05 -0.02 0.25 -0.51 4.01 3.67 2hccA12 PRO 52 HA -0.03 0.11 0.46 -0.51 4.44 4.47 2hccA12 PRO 52 HB2 -0.02 0.04 0.16 -0.04 2.28 2.41 2hccA12 PRO 52 HB3 -0.02 0.09 0.14 -0.04 2.02 2.19 2hccA12 PRO 52 HG2 -0.02 -0.01 0.14 -0.04 2.03 2.11 2hccA12 PRO 52 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2hccA12 PRO 52 HD2 -0.02 0.06 0.16 -0.04 3.68 3.83 2hccA12 PRO 52 HD3 -0.01 0.21 0.20 -0.04 3.65 4.00 2hccA12 GLY 53 H -0.04 0.26 0.25 -0.55 8.43 8.36 2hccA12 GLY 53 HA2 -0.05 0.05 0.36 -0.51 4.01 3.86 2hccA12 GLY 53 HA3 -0.06 0.24 0.88 -0.51 4.01 4.56 2hccA12 VAL 54 H -0.06 0.31 -0.38 -0.55 8.24 7.56 2hccA12 VAL 54 HA -0.08 0.08 0.35 -0.75 4.13 3.73 2hccA12 VAL 54 HB -0.03 0.07 0.00 -0.04 2.12 2.12 2hccA12 VAL 54 HG13 0.13 0.09 -0.21 -0.04 0.97 0.94 2hccA12 VAL 54 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 2hccA12 GLN 55 H -0.04 0.19 -0.11 -0.55 8.47 7.96 2hccA12 GLN 55 HA -0.09 0.15 0.39 -0.75 4.36 4.04 2hccA12 GLN 55 HB2 -0.04 -0.02 0.09 -0.04 2.15 2.14 2hccA12 GLN 55 HB3 -0.04 0.04 -0.08 -0.04 2.02 1.90 2hccA12 GLN 55 HG2 -0.05 0.03 0.00 -0.04 2.40 2.34 2hccA12 GLN 55 HG3 -0.08 0.03 0.04 -0.04 2.39 2.34 2hccA12 GLN 55 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 2hccA12 GLN 55 HE22 -0.07 0.29 0.11 -0.04 7.69 7.98 2hccA12 ASP 56 H -0.04 -0.04 -0.55 -0.55 8.40 7.22 2hccA12 ASP 56 HA -0.02 0.10 0.38 -0.75 4.63 4.33 2hccA12 ASP 56 HB2 -0.04 -0.08 0.14 -0.04 2.71 2.69 2hccA12 ASP 56 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.66 2hccA12 CYS 57 H -0.03 0.40 -0.25 -0.55 8.50 8.06 2hccA12 CYS 57 HA 0.01 0.00 0.40 -0.75 4.58 4.23 2hccA12 CYS 57 HB2 0.03 0.17 0.13 -0.04 2.97 3.26 2hccA12 CYS 57 HB3 0.05 0.03 -0.11 -0.04 2.97 2.90 2hccA12 MET 58 H 0.01 0.38 -0.21 -0.55 8.47 8.10 2hccA12 MET 58 HA -0.03 0.05 0.29 -0.75 4.52 4.07 2hccA12 MET 58 HB2 -0.36 0.07 -0.00 -0.04 2.15 1.82 2hccA12 MET 58 HB3 -1.57 0.01 -0.01 -0.04 2.03 0.42 2hccA12 MET 58 HG2 -0.23 -0.10 -0.07 -0.04 2.63 2.19 2hccA12 MET 58 HG3 -0.21 0.19 0.03 -0.04 2.56 2.53 2hccA12 MET 58 HE3 -0.31 0.00 -0.07 -0.04 2.10 1.68 2hccA12 LYS 59 H -0.02 0.28 -0.53 -0.55 8.42 7.59 2hccA12 LYS 59 HA 0.02 0.06 0.37 -0.75 4.32 4.02 2hccA12 LYS 59 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 2hccA12 LYS 59 HB3 0.01 0.10 0.16 -0.04 1.79 2.02 2hccA12 LYS 59 HG2 0.02 0.01 -0.17 -0.04 1.46 1.28 2hccA12 LYS 59 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2hccA12 LYS 59 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2hccA12 LYS 59 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2hccA12 LYS 59 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 2hccA12 LYS 59 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 2hccA12 LYS 60 H 0.05 0.39 -0.19 -0.55 8.42 8.11 2hccA12 LYS 60 HA 0.05 0.00 0.36 -0.75 4.32 3.98 2hccA12 LYS 60 HB2 0.03 -0.08 0.07 -0.04 1.87 1.85 2hccA12 LYS 60 HB3 0.06 0.15 0.12 -0.04 1.79 2.08 2hccA12 LYS 60 HG2 0.04 -0.05 -0.06 -0.04 1.46 1.34 2hccA12 LYS 60 HG3 0.06 0.09 -0.27 -0.04 1.46 1.29 2hccA12 LYS 60 HD2 0.04 0.02 0.10 -0.04 1.69 1.82 2hccA12 LYS 60 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 2hccA12 LYS 60 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2hccA12 LYS 60 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.92 2hccA12 LEU 61 H 0.15 0.25 -0.49 -0.55 8.37 7.74 2hccA12 LEU 61 HA 0.11 0.07 0.43 -0.75 4.35 4.20 2hccA12 LEU 61 HB2 0.48 0.04 0.04 -0.04 1.64 2.16 2hccA12 LEU 61 HB3 0.19 -0.09 0.11 -0.04 1.64 1.81 2hccA12 LEU 61 HG 0.23 0.29 -0.05 -0.04 1.64 2.06 2hccA12 LEU 61 HD13 0.40 -0.10 -0.44 -0.04 0.93 0.74 2hccA12 LEU 61 HD23 0.12 0.04 -0.29 -0.04 0.89 0.72 2hccA12 LYS 62 H 0.11 0.28 -1.04 -0.55 8.42 7.22 2hccA12 LYS 62 HA 0.09 0.11 0.78 -0.75 4.32 4.55 2hccA12 LYS 62 HB2 0.20 0.03 -0.22 -0.04 1.87 1.84 2hccA12 LYS 62 HB3 0.09 -0.05 0.18 -0.04 1.79 1.97 2hccA12 LYS 62 HG2 0.02 -0.11 -0.01 -0.04 1.46 1.31 2hccA12 LYS 62 HG3 0.03 0.05 -0.05 -0.04 1.46 1.45 2hccA12 LYS 62 HD2 0.03 0.13 0.15 -0.04 1.69 1.96 2hccA12 LYS 62 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.66 2hccA12 LYS 62 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 2hccA12 LYS 62 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2hccA12 PRO 63 HA 0.09 0.07 0.51 -0.51 4.44 4.60 2hccA12 PRO 63 HB2 0.05 -0.08 -0.02 -0.04 2.28 2.20 2hccA12 PRO 63 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 2hccA12 PRO 63 HG2 0.07 -0.02 0.07 -0.04 2.03 2.11 2hccA12 PRO 63 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 2hccA12 PRO 63 HD2 0.09 0.09 0.15 -0.04 3.68 3.96 2hccA12 PRO 63 HD3 0.07 0.24 -0.15 -0.04 3.65 3.77 2hccA12 TYR 64 H 0.12 0.08 0.11 -0.55 8.29 8.06 2hccA12 TYR 64 HA 0.01 0.07 0.42 -0.75 4.56 4.31 2hccA12 TYR 64 HB2 0.02 0.13 -0.65 -0.04 3.06 2.52 2hccA12 TYR 64 HB3 0.01 -0.04 0.12 -0.04 2.98 3.02 2hccA12 TYR 64 HD2 0.01 0.18 0.13 -0.04 7.15 7.43 2hccA12 TYR 64 HE2 0.00 -0.02 0.03 -0.04 6.85 6.81 2hccA12 SER 65 H 0.01 0.12 0.01 -0.55 8.46 8.05 2hccA12 SER 65 HA 0.01 0.23 0.86 -0.75 4.49 4.83 2hccA12 SER 65 HB2 0.01 0.01 0.19 -0.04 3.95 4.12 2hccA12 SER 65 HB3 0.04 0.07 -0.03 -0.04 3.93 3.97 2hccA12 ILE 66 H -0.09 0.27 -0.17 -0.55 8.25 7.71 2hccA12 ILE 66 HA -0.03 0.25 0.69 -0.75 4.18 4.33 2hccA12 ILE 66 HB -0.05 0.03 0.03 -0.04 1.89 1.86 2hccA12 ILE 66 HG12 -0.13 -0.07 -0.13 -0.04 1.49 1.12 2hccA12 ILE 66 HG13 -0.14 0.02 0.00 -0.04 1.21 1.05 2hccA12 ILE 66 HG23 -0.03 0.04 -0.18 -0.04 0.93 0.72 2hccA12 ILE 66 HD13 -0.10 0.02 -0.03 -0.04 0.88 0.73