============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 21 0.900 231.874 6.629 15.906 -99.200 -91.000 HIS 33 0.900 228.272 7.335 -12.929 -99.200 -91.000 TYR 58 0.840 241.195 0.062 1.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pfnD1 MET 3 HA -0.00 -0.10 0.19 -0.75 4.52 3.85 1pfnD1 MET 3 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.12 1pfnD1 MET 3 HB3 -0.00 -0.04 -0.05 -0.04 2.03 1.90 1pfnD1 MET 3 HG2 -0.00 -0.03 0.05 -0.04 2.63 2.60 1pfnD1 MET 3 HG3 -0.00 0.00 0.04 -0.04 2.56 2.57 1pfnD1 MET 3 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1pfnD1 SER 4 H -0.00 -0.02 0.03 -0.55 8.46 7.92 1pfnD1 SER 4 HA -0.01 -0.06 0.33 -0.75 4.49 4.00 1pfnD1 SER 4 HB2 -0.01 0.11 -0.50 -0.04 3.95 3.51 1pfnD1 SER 4 HB3 -0.01 0.00 0.06 -0.04 3.93 3.94 1pfnD1 ALA 5 H -0.01 0.06 0.09 -0.55 8.40 7.99 1pfnD1 ALA 5 HA -0.01 -0.07 0.32 -0.75 4.34 3.82 1pfnD1 ALA 5 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 1pfnD1 LYS 6 H -0.00 0.17 0.09 -0.55 8.42 8.13 1pfnD1 LYS 6 HA 0.00 0.13 0.64 -0.75 4.32 4.34 1pfnD1 LYS 6 HB2 -0.00 -0.02 -0.45 -0.04 1.87 1.36 1pfnD1 LYS 6 HB3 0.00 0.10 -0.06 -0.04 1.79 1.79 1pfnD1 LYS 6 HG2 0.00 -0.15 0.10 -0.04 1.46 1.37 1pfnD1 LYS 6 HG3 0.00 0.12 0.13 -0.04 1.46 1.67 1pfnD1 LYS 6 HD2 0.00 0.06 -0.03 -0.04 1.69 1.68 1pfnD1 LYS 6 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 1pfnD1 LYS 6 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1pfnD1 LYS 6 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1pfnD1 GLU 7 H 0.00 0.09 0.12 -0.55 8.60 8.27 1pfnD1 GLU 7 HA 0.01 0.00 0.38 -0.75 4.29 3.93 1pfnD1 GLU 7 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1pfnD1 GLU 7 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 1pfnD1 GLU 7 HG2 0.01 0.07 0.00 -0.04 2.34 2.37 1pfnD1 GLU 7 HG3 0.01 -0.09 0.12 -0.04 2.34 2.34 1pfnD1 LEU 8 H 0.02 0.03 0.06 -0.55 8.37 7.94 1pfnD1 LEU 8 HA 0.03 0.04 0.41 -0.75 4.35 4.07 1pfnD1 LEU 8 HB2 0.03 0.25 -0.40 -0.04 1.64 1.49 1pfnD1 LEU 8 HB3 0.09 -0.17 0.29 -0.04 1.64 1.82 1pfnD1 LEU 8 HG 0.03 0.05 0.17 -0.04 1.64 1.85 1pfnD1 LEU 8 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 1pfnD1 LEU 8 HD23 0.08 -0.04 -0.09 -0.04 0.89 0.80 1pfnD1 ARG 9 H 0.08 0.37 0.18 -0.55 8.46 8.53 1pfnD1 ARG 9 HA 0.00 0.08 0.37 -0.75 4.34 4.04 1pfnD1 ARG 9 HB2 -0.02 0.26 -0.04 -0.04 1.90 2.06 1pfnD1 ARG 9 HB3 -0.06 -0.11 -0.02 -0.04 1.80 1.57 1pfnD1 ARG 9 HG2 -0.13 -0.02 0.06 -0.04 1.67 1.54 1pfnD1 ARG 9 HG3 -0.14 -0.05 0.12 -0.04 1.67 1.56 1pfnD1 ARG 9 HD2 -0.03 0.09 0.15 -0.04 3.22 3.39 1pfnD1 ARG 9 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.14 1pfnD1 CYS 10 H 0.05 0.05 0.11 -0.55 8.50 8.16 1pfnD1 CYS 10 HA 0.12 0.10 0.44 -0.75 4.58 4.48 1pfnD1 CYS 10 HB2 0.04 0.16 0.04 -0.04 2.97 3.17 1pfnD1 CYS 10 HB3 0.02 -0.01 -0.14 -0.04 2.97 2.81 1pfnD1 GLN 11 H 0.04 0.15 0.09 -0.55 8.47 8.19 1pfnD1 GLN 11 HA 0.00 0.14 0.43 -0.75 4.36 4.17 1pfnD1 GLN 11 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.08 1pfnD1 GLN 11 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1pfnD1 GLN 11 HG2 0.02 0.00 0.01 -0.04 2.40 2.40 1pfnD1 GLN 11 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 1pfnD1 GLN 11 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1pfnD1 GLN 11 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1pfnD1 CYS 12 H 0.01 0.01 -0.50 -0.55 8.50 7.47 1pfnD1 CYS 12 HA 0.00 0.15 0.71 -0.75 4.58 4.68 1pfnD1 CYS 12 HB2 -0.00 -0.10 -0.22 -0.04 2.97 2.60 1pfnD1 CYS 12 HB3 -0.01 0.03 0.05 -0.04 2.97 3.00 1pfnD1 VAL 13 H 0.00 0.20 -0.06 -0.55 8.24 7.84 1pfnD1 VAL 13 HA 0.00 0.03 0.34 -0.75 4.13 3.75 1pfnD1 VAL 13 HB 0.00 0.00 0.07 -0.04 2.12 2.15 1pfnD1 VAL 13 HG13 0.00 0.02 -0.03 -0.04 0.97 0.91 1pfnD1 VAL 13 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1pfnD1 LYS 14 H 0.00 0.03 -0.26 -0.55 8.42 7.64 1pfnD1 LYS 14 HA -0.00 0.22 0.83 -0.75 4.32 4.62 1pfnD1 LYS 14 HB2 0.00 -0.06 -0.07 -0.04 1.87 1.71 1pfnD1 LYS 14 HB3 0.00 0.07 -0.11 -0.04 1.79 1.71 1pfnD1 LYS 14 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 1pfnD1 LYS 14 HG3 0.00 0.07 -0.09 -0.04 1.46 1.40 1pfnD1 LYS 14 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1pfnD1 LYS 14 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1pfnD1 LYS 14 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1pfnD1 LYS 14 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1pfnD1 THR 15 H -0.00 0.13 0.08 -0.55 8.28 7.94 1pfnD1 THR 15 HA -0.00 0.17 0.45 -0.75 4.39 4.25 1pfnD1 THR 15 HB 0.00 -0.08 0.00 -0.04 4.32 4.21 1pfnD1 THR 15 HG23 -0.01 0.01 -0.27 -0.04 1.22 0.91 1pfnD1 THR 16 H 0.00 0.31 -0.01 -0.55 8.28 8.03 1pfnD1 THR 16 HA 0.01 0.11 0.68 -0.75 4.39 4.43 1pfnD1 THR 16 HB 0.01 -0.18 0.43 -0.04 4.32 4.53 1pfnD1 THR 16 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1pfnD1 SER 17 H 0.01 0.37 -0.48 -0.55 8.46 7.81 1pfnD1 SER 17 HA 0.02 0.12 0.47 -0.75 4.49 4.34 1pfnD1 SER 17 HB2 0.02 0.06 -0.05 -0.04 3.95 3.93 1pfnD1 SER 17 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 1pfnD1 GLN 18 H 0.01 0.02 -0.46 -0.55 8.47 7.50 1pfnD1 GLN 18 HA 0.01 0.04 0.28 -0.75 4.36 3.95 1pfnD1 GLN 18 HB2 0.01 -0.03 -0.00 -0.04 2.15 2.09 1pfnD1 GLN 18 HB3 0.01 0.01 -0.01 -0.04 2.02 2.00 1pfnD1 GLN 18 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 1pfnD1 GLN 18 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1pfnD1 GLN 18 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1pfnD1 GLN 18 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 1pfnD1 VAL 19 H 0.02 0.14 -0.66 -0.55 8.24 7.20 1pfnD1 VAL 19 HA 0.03 0.06 0.59 -0.75 4.13 4.06 1pfnD1 VAL 19 HB 0.03 0.03 -0.02 -0.04 2.12 2.11 1pfnD1 VAL 19 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 1pfnD1 VAL 19 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.86 1pfnD1 ARG 20 H 0.05 0.07 0.12 -0.55 8.46 8.15 1pfnD1 ARG 20 HA 0.03 0.24 0.76 -0.75 4.34 4.62 1pfnD1 ARG 20 HB2 0.04 -0.09 0.02 -0.04 1.90 1.84 1pfnD1 ARG 20 HB3 0.03 0.07 0.01 -0.04 1.80 1.86 1pfnD1 ARG 20 HG2 0.02 0.10 -0.15 -0.04 1.67 1.61 1pfnD1 ARG 20 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 1pfnD1 ARG 20 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 1pfnD1 ARG 20 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1pfnD1 PRO 21 HA 0.04 -0.01 0.42 -0.51 4.44 4.38 1pfnD1 PRO 21 HB2 0.02 0.07 -0.08 -0.04 2.28 2.26 1pfnD1 PRO 21 HB3 0.03 -0.02 -0.02 -0.04 2.02 1.98 1pfnD1 PRO 21 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 1pfnD1 PRO 21 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 1pfnD1 PRO 21 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 1pfnD1 PRO 21 HD3 0.03 0.26 0.23 -0.04 3.65 4.12 1pfnD1 ARG 22 H 0.06 0.05 -0.00 -0.55 8.46 8.02 1pfnD1 ARG 22 HA 0.05 0.13 0.42 -0.75 4.34 4.18 1pfnD1 ARG 22 HB2 0.07 0.06 -0.59 -0.04 1.90 1.40 1pfnD1 ARG 22 HB3 0.10 -0.11 0.04 -0.04 1.80 1.80 1pfnD1 ARG 22 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1pfnD1 ARG 22 HG3 0.03 0.05 0.16 -0.04 1.67 1.87 1pfnD1 ARG 22 HD2 0.02 0.08 -0.02 -0.04 3.22 3.26 1pfnD1 ARG 22 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1pfnD1 HIS 23 H 0.37 0.18 0.05 -0.55 8.41 8.46 1pfnD1 HIS 23 HA 0.00 0.27 0.74 -0.75 4.63 4.88 1pfnD1 HIS 23 HB2 0.00 0.04 0.21 -0.04 3.26 3.48 1pfnD1 HIS 23 HB3 0.00 0.02 0.11 -0.04 3.20 3.29 1pfnD1 HIS 23 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 1pfnD1 HIS 23 HE1 0.00 -0.01 0.07 -0.04 7.75 7.77 1pfnD1 ILE 24 H -0.01 0.29 -0.64 -0.55 8.25 7.35 1pfnD1 ILE 24 HA -0.21 -0.01 0.60 -0.75 4.18 3.81 1pfnD1 ILE 24 HB -0.03 -0.17 -0.03 -0.04 1.89 1.62 1pfnD1 ILE 24 HG12 -0.05 0.12 0.23 -0.04 1.49 1.74 1pfnD1 ILE 24 HG13 -0.07 -0.07 -0.04 -0.04 1.21 1.00 1pfnD1 ILE 24 HG23 -0.01 0.03 -0.27 -0.04 0.93 0.64 1pfnD1 ILE 24 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1pfnD1 THR 25 H -0.06 0.34 0.21 -0.55 8.28 8.22 1pfnD1 THR 25 HA -0.02 0.19 0.79 -0.75 4.39 4.59 1pfnD1 THR 25 HB -0.02 -0.02 -0.05 -0.04 4.32 4.19 1pfnD1 THR 25 HG23 -0.06 -0.02 -0.61 -0.04 1.22 0.49 1pfnD1 SER 26 H -0.03 0.32 0.25 -0.55 8.46 8.46 1pfnD1 SER 26 HA -0.00 0.11 0.51 -0.75 4.49 4.36 1pfnD1 SER 26 HB2 -0.01 -0.05 -0.12 -0.04 3.95 3.74 1pfnD1 SER 26 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95 1pfnD1 LEU 27 H 0.01 0.28 0.16 -0.55 8.37 8.26 1pfnD1 LEU 27 HA -0.00 -0.01 0.81 -0.75 4.35 4.40 1pfnD1 LEU 27 HB2 0.01 0.09 0.24 -0.04 1.64 1.94 1pfnD1 LEU 27 HB3 0.01 -0.10 -0.28 -0.04 1.64 1.23 1pfnD1 LEU 27 HG 0.03 -0.04 0.05 -0.04 1.64 1.63 1pfnD1 LEU 27 HD13 0.03 0.01 -0.34 -0.04 0.93 0.58 1pfnD1 LEU 27 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.79 1pfnD1 GLU 28 H -0.00 0.17 0.02 -0.55 8.60 8.25 1pfnD1 GLU 28 HA 0.00 0.16 0.70 -0.75 4.29 4.39 1pfnD1 GLU 28 HB2 -0.00 -0.13 0.01 -0.04 2.09 1.93 1pfnD1 GLU 28 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 1pfnD1 GLU 28 HG2 0.00 0.05 -0.15 -0.04 2.34 2.20 1pfnD1 GLU 28 HG3 -0.00 -0.02 -0.09 -0.04 2.34 2.19 1pfnD1 VAL 29 H -0.00 0.18 0.08 -0.55 8.24 7.95 1pfnD1 VAL 29 HA -0.03 0.01 0.88 -0.75 4.13 4.23 1pfnD1 VAL 29 HB -0.01 -0.03 0.08 -0.04 2.12 2.13 1pfnD1 VAL 29 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.72 1pfnD1 VAL 29 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.70 1pfnD1 ILE 30 H -0.02 0.19 0.22 -0.55 8.25 8.09 1pfnD1 ILE 30 HA -0.01 0.10 0.88 -0.75 4.18 4.39 1pfnD1 ILE 30 HB -0.00 0.01 0.12 -0.04 1.89 1.98 1pfnD1 ILE 30 HG12 -0.02 0.11 -0.04 -0.04 1.49 1.50 1pfnD1 ILE 30 HG13 -0.01 0.21 -0.08 -0.04 1.21 1.29 1pfnD1 ILE 30 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1pfnD1 ILE 30 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.77 1pfnD1 LYS 31 H -0.02 0.06 0.16 -0.55 8.42 8.07 1pfnD1 LYS 31 HA -0.03 0.09 0.56 -0.75 4.32 4.18 1pfnD1 LYS 31 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 1pfnD1 LYS 31 HB3 -0.03 0.08 -0.05 -0.04 1.79 1.75 1pfnD1 LYS 31 HG2 -0.03 -0.02 0.13 -0.04 1.46 1.50 1pfnD1 LYS 31 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 1pfnD1 LYS 31 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 1pfnD1 LYS 31 HD3 -0.02 0.01 0.06 -0.04 1.68 1.69 1pfnD1 LYS 31 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1pfnD1 LYS 31 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1pfnD1 ALA 32 H -0.03 0.06 0.04 -0.55 8.40 7.93 1pfnD1 ALA 32 HA -0.04 0.40 0.43 -0.75 4.34 4.37 1pfnD1 ALA 32 HB3 -0.03 -0.09 -0.21 -0.04 1.41 1.03 1pfnD1 GLY 33 H -0.08 0.22 0.18 -0.55 8.43 8.20 1pfnD1 GLY 33 HA2 -0.10 0.06 0.36 -0.51 4.01 3.82 1pfnD1 GLY 33 HA3 -0.20 -0.09 0.30 -0.51 4.01 3.51 1pfnD1 PRO 34 HA -0.10 0.19 0.42 -0.51 4.44 4.44 1pfnD1 PRO 34 HB2 -0.06 0.06 0.04 -0.04 2.28 2.28 1pfnD1 PRO 34 HB3 -0.07 0.08 0.07 -0.04 2.02 2.05 1pfnD1 PRO 34 HG2 -0.43 -0.05 0.13 -0.04 2.03 1.64 1pfnD1 PRO 34 HG3 -0.11 0.10 0.08 -0.04 2.03 2.06 1pfnD1 PRO 34 HD2 -0.67 0.07 0.15 -0.04 3.68 3.19 1pfnD1 PRO 34 HD3 -0.20 0.17 0.16 -0.04 3.65 3.74 1pfnD1 HIS 35 H -0.74 0.15 0.02 -0.55 8.41 7.30 1pfnD1 HIS 35 HA -0.01 0.10 0.29 -0.75 4.63 4.27 1pfnD1 HIS 35 HB2 -0.01 -0.12 -0.35 -0.04 3.26 2.75 1pfnD1 HIS 35 HB3 -0.00 0.06 -0.06 -0.04 3.20 3.16 1pfnD1 HIS 35 HD2 -0.01 0.01 -0.14 -0.04 6.97 6.79 1pfnD1 HIS 35 HE1 -0.00 0.02 0.03 -0.04 7.75 7.75 1pfnD1 CYS 36 H -0.26 -0.05 -1.00 -0.55 8.50 6.65 1pfnD1 CYS 36 HA 0.01 0.16 0.80 -0.75 4.58 4.79 1pfnD1 CYS 36 HB2 0.07 -0.11 -0.12 -0.04 2.97 2.77 1pfnD1 CYS 36 HB3 -0.04 -0.04 0.16 -0.04 2.97 3.02 1pfnD1 PRO 37 HA -0.05 0.40 0.33 -0.51 4.44 4.62 1pfnD1 PRO 37 HB2 -0.02 -0.11 0.12 -0.04 2.28 2.23 1pfnD1 PRO 37 HB3 -0.03 0.08 0.16 -0.04 2.02 2.19 1pfnD1 PRO 37 HG2 -0.01 -0.13 0.14 -0.04 2.03 1.99 1pfnD1 PRO 37 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1pfnD1 PRO 37 HD2 -0.01 0.06 0.10 -0.04 3.68 3.79 1pfnD1 PRO 37 HD3 -0.02 0.38 -0.44 -0.04 3.65 3.53 1pfnD1 THR 38 H -0.02 0.01 -0.48 -0.55 8.28 7.24 1pfnD1 THR 38 HA -0.02 0.11 0.68 -0.75 4.39 4.41 1pfnD1 THR 38 HB -0.01 0.00 0.00 -0.04 4.32 4.27 1pfnD1 THR 38 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.03 1pfnD1 ALA 39 H -0.03 0.07 0.13 -0.55 8.40 8.03 1pfnD1 ALA 39 HA -0.04 0.04 0.35 -0.75 4.34 3.93 1pfnD1 ALA 39 HB3 -0.06 -0.03 0.10 -0.04 1.41 1.39 1pfnD1 GLN 40 H -0.04 0.47 0.20 -0.55 8.47 8.56 1pfnD1 GLN 40 HA -0.04 0.16 0.90 -0.75 4.36 4.62 1pfnD1 GLN 40 HB2 -0.02 0.13 -0.19 -0.04 2.15 2.03 1pfnD1 GLN 40 HB3 -0.02 -0.08 -0.04 -0.04 2.02 1.85 1pfnD1 GLN 40 HG2 -0.02 0.01 0.11 -0.04 2.40 2.46 1pfnD1 GLN 40 HG3 -0.01 0.03 -0.05 -0.04 2.39 2.32 1pfnD1 GLN 40 HE21 -0.01 0.06 -0.44 -0.04 6.97 6.54 1pfnD1 GLN 40 HE22 -0.00 -0.03 -0.18 -0.04 7.69 7.44 1pfnD1 LEU 41 H -0.04 0.29 0.18 -0.55 8.37 8.25 1pfnD1 LEU 41 HA -0.03 -0.16 0.67 -0.75 4.35 4.07 1pfnD1 LEU 41 HB2 -0.05 0.23 0.06 -0.04 1.64 1.84 1pfnD1 LEU 41 HB3 -0.09 0.01 0.08 -0.04 1.64 1.60 1pfnD1 LEU 41 HG -0.08 0.14 0.05 -0.04 1.64 1.71 1pfnD1 LEU 41 HD13 -0.21 -0.01 -0.43 -0.04 0.93 0.23 1pfnD1 LEU 41 HD23 -0.15 -0.00 -0.44 -0.04 0.89 0.25 1pfnD1 ILE 42 H -0.01 0.11 0.00 -0.55 8.25 7.80 1pfnD1 ILE 42 HA -0.01 0.20 1.09 -0.75 4.18 4.71 1pfnD1 ILE 42 HB -0.00 -0.10 0.07 -0.04 1.89 1.81 1pfnD1 ILE 42 HG12 -0.01 -0.16 -0.22 -0.04 1.49 1.06 1pfnD1 ILE 42 HG13 -0.00 0.02 -0.03 -0.04 1.21 1.16 1pfnD1 ILE 42 HG23 -0.00 0.16 0.13 -0.04 0.93 1.17 1pfnD1 ILE 42 HD13 -0.00 0.09 -0.04 -0.04 0.88 0.88 1pfnD1 ALA 43 H -0.00 0.49 0.11 -0.55 8.40 8.45 1pfnD1 ALA 43 HA -0.00 0.06 1.00 -0.75 4.34 4.64 1pfnD1 ALA 43 HB3 0.00 -0.01 -0.13 -0.04 1.41 1.23 1pfnD1 THR 44 H -0.02 0.29 0.34 -0.55 8.28 8.35 1pfnD1 THR 44 HA -0.02 0.39 1.03 -0.75 4.39 5.03 1pfnD1 THR 44 HB -0.02 -0.13 0.10 -0.04 4.32 4.23 1pfnD1 THR 44 HG23 -0.02 0.02 0.08 -0.04 1.22 1.27 1pfnD1 LEU 45 H -0.05 0.32 0.15 -0.55 8.37 8.24 1pfnD1 LEU 45 HA -0.18 0.08 0.85 -0.75 4.35 4.34 1pfnD1 LEU 45 HB2 -0.08 0.06 0.01 -0.04 1.64 1.59 1pfnD1 LEU 45 HB3 -0.24 -0.16 0.10 -0.04 1.64 1.30 1pfnD1 LEU 45 HG -0.09 0.03 -0.05 -0.04 1.64 1.48 1pfnD1 LEU 45 HD13 -0.55 0.04 -0.07 -0.04 0.93 0.31 1pfnD1 LEU 45 HD23 -0.06 0.02 -0.34 -0.04 0.89 0.47 1pfnD1 LYS 46 H -0.44 0.25 0.18 -0.55 8.42 7.85 1pfnD1 LYS 46 HA -0.05 0.11 0.39 -0.75 4.32 4.02 1pfnD1 LYS 46 HB2 0.12 -0.08 0.22 -0.04 1.87 2.08 1pfnD1 LYS 46 HB3 0.07 -0.02 0.04 -0.04 1.79 1.84 1pfnD1 LYS 46 HG2 -0.06 0.05 -0.17 -0.04 1.46 1.23 1pfnD1 LYS 46 HG3 0.06 -0.01 0.12 -0.04 1.46 1.59 1pfnD1 LYS 46 HD2 0.07 -0.06 0.02 -0.04 1.69 1.68 1pfnD1 LYS 46 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1pfnD1 LYS 46 HE2 0.02 0.07 -0.01 -0.04 2.99 3.03 1pfnD1 LYS 46 HE3 0.07 -0.04 0.02 -0.04 2.99 3.00 1pfnD1 ASN 47 H -0.01 0.03 -0.09 -0.55 8.53 7.91 1pfnD1 ASN 47 HA 0.02 0.13 0.56 -0.75 4.76 4.72 1pfnD1 ASN 47 HB2 0.04 -0.05 0.15 -0.04 2.88 2.98 1pfnD1 ASN 47 HB3 0.03 0.06 0.04 -0.04 2.79 2.88 1pfnD1 ASN 47 HD21 0.16 -0.02 0.04 -0.04 7.03 7.18 1pfnD1 ASN 47 HD22 0.17 0.03 0.03 -0.04 7.74 7.93 1pfnD1 GLY 48 H -0.00 0.38 0.15 -0.55 8.43 8.41 1pfnD1 GLY 48 HA2 -0.02 0.08 0.25 -0.51 4.01 3.82 1pfnD1 GLY 48 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.84 1pfnD1 ARG 49 H -0.02 0.02 0.32 -0.55 8.46 8.22 1pfnD1 ARG 49 HA -0.00 0.16 0.80 -0.75 4.34 4.54 1pfnD1 ARG 49 HB2 0.00 -0.08 0.13 -0.04 1.90 1.92 1pfnD1 ARG 49 HB3 0.01 0.06 -0.08 -0.04 1.80 1.74 1pfnD1 ARG 49 HG2 -0.02 -0.01 0.10 -0.04 1.67 1.70 1pfnD1 ARG 49 HG3 -0.00 -0.10 -0.21 -0.04 1.67 1.32 1pfnD1 ARG 49 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1pfnD1 ARG 49 HD3 0.03 -0.13 0.00 -0.04 3.22 3.08 1pfnD1 LYS 50 H -0.00 0.20 0.17 -0.55 8.42 8.23 1pfnD1 LYS 50 HA -0.01 0.11 0.90 -0.75 4.32 4.57 1pfnD1 LYS 50 HB2 -0.00 -0.09 0.13 -0.04 1.87 1.86 1pfnD1 LYS 50 HB3 -0.00 0.01 0.14 -0.04 1.79 1.90 1pfnD1 LYS 50 HG2 -0.01 -0.10 0.01 -0.04 1.46 1.32 1pfnD1 LYS 50 HG3 -0.01 0.19 0.30 -0.04 1.46 1.90 1pfnD1 LYS 50 HD2 -0.01 -0.01 -0.17 -0.04 1.69 1.46 1pfnD1 LYS 50 HD3 -0.01 -0.21 -0.56 -0.04 1.68 0.87 1pfnD1 LYS 50 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1pfnD1 LYS 50 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1pfnD1 ILE 51 H -0.01 0.08 -0.06 -0.55 8.25 7.72 1pfnD1 ILE 51 HA 0.00 0.25 0.92 -0.75 4.18 4.59 1pfnD1 ILE 51 HB 0.01 -0.01 0.27 -0.04 1.89 2.12 1pfnD1 ILE 51 HG12 0.01 0.06 -0.07 -0.04 1.49 1.45 1pfnD1 ILE 51 HG13 -0.00 -0.05 -0.11 -0.04 1.21 1.00 1pfnD1 ILE 51 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 1pfnD1 ILE 51 HD13 0.00 -0.03 -0.23 -0.04 0.88 0.58 1pfnD1 CYS 52 H 0.00 0.31 0.23 -0.55 8.50 8.50 1pfnD1 CYS 52 HA -0.00 -0.03 0.45 -0.75 4.58 4.24 1pfnD1 CYS 52 HB2 -0.01 0.20 0.37 -0.04 2.97 3.48 1pfnD1 CYS 52 HB3 -0.00 0.09 -0.46 -0.04 2.97 2.55 1pfnD1 LEU 53 H -0.02 0.42 0.12 -0.55 8.37 8.35 1pfnD1 LEU 53 HA 0.01 0.09 0.77 -0.75 4.35 4.47 1pfnD1 LEU 53 HB2 0.02 0.06 -0.10 -0.04 1.64 1.58 1pfnD1 LEU 53 HB3 0.04 -0.08 0.07 -0.04 1.64 1.63 1pfnD1 LEU 53 HG 0.02 -0.13 -0.66 -0.04 1.64 0.83 1pfnD1 LEU 53 HD13 0.06 0.00 -0.17 -0.04 0.93 0.78 1pfnD1 LEU 53 HD23 0.03 0.07 -0.15 -0.04 0.89 0.80 1pfnD1 ASP 54 H 0.00 0.09 0.10 -0.55 8.40 8.05 1pfnD1 ASP 54 HA -0.07 0.27 0.81 -0.75 4.63 4.89 1pfnD1 ASP 54 HB2 -0.03 -0.06 -0.01 -0.04 2.71 2.58 1pfnD1 ASP 54 HB3 -0.02 0.06 0.00 -0.04 2.70 2.70 1pfnD1 LEU 55 H -0.14 0.20 0.10 -0.55 8.37 7.99 1pfnD1 LEU 55 HA -0.97 0.18 0.73 -0.75 4.35 3.53 1pfnD1 LEU 55 HB2 -0.31 0.06 -0.09 -0.04 1.64 1.25 1pfnD1 LEU 55 HB3 -0.17 0.00 0.01 -0.04 1.64 1.44 1pfnD1 LEU 55 HG -0.50 -0.01 0.12 -0.04 1.64 1.21 1pfnD1 LEU 55 HD13 -0.19 0.01 -0.06 -0.04 0.93 0.65 1pfnD1 LEU 55 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 1pfnD1 GLN 56 H -0.06 0.01 -0.02 -0.55 8.47 7.85 1pfnD1 GLN 56 HA 0.04 0.19 0.61 -0.75 4.36 4.45 1pfnD1 GLN 56 HB2 -0.01 -0.05 0.15 -0.04 2.15 2.19 1pfnD1 GLN 56 HB3 0.01 0.02 0.24 -0.04 2.02 2.25 1pfnD1 GLN 56 HG2 0.01 0.02 0.08 -0.04 2.40 2.47 1pfnD1 GLN 56 HG3 0.01 0.04 0.04 -0.04 2.39 2.43 1pfnD1 GLN 56 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 1pfnD1 GLN 56 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 1pfnD1 ALA 57 H 0.19 0.48 -0.67 -0.55 8.40 7.84 1pfnD1 ALA 57 HA 0.07 0.21 0.56 -0.75 4.34 4.42 1pfnD1 ALA 57 HB3 0.07 -0.06 -0.14 -0.04 1.41 1.24 1pfnD1 PRO 58 HA -0.03 0.14 0.47 -0.51 4.44 4.50 1pfnD1 PRO 58 HB2 -0.01 0.06 0.05 -0.04 2.28 2.33 1pfnD1 PRO 58 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1pfnD1 PRO 58 HG2 0.02 0.06 0.01 -0.04 2.03 2.08 1pfnD1 PRO 58 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 1pfnD1 PRO 58 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 1pfnD1 PRO 58 HD3 0.04 0.21 0.18 -0.04 3.65 4.04 1pfnD1 LEU 59 H 0.09 0.09 -0.44 -0.55 8.37 7.55 1pfnD1 LEU 59 HA 0.02 0.16 0.45 -0.75 4.35 4.23 1pfnD1 LEU 59 HB2 0.05 0.05 0.08 -0.04 1.64 1.78 1pfnD1 LEU 59 HB3 0.10 -0.08 0.09 -0.04 1.64 1.71 1pfnD1 LEU 59 HG 0.07 -0.02 -0.26 -0.04 1.64 1.39 1pfnD1 LEU 59 HD13 0.03 0.02 0.06 -0.04 0.93 1.00 1pfnD1 LEU 59 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 1pfnD1 TYR 60 H 0.31 0.22 -0.08 -0.55 8.29 8.19 1pfnD1 TYR 60 HA 0.00 0.09 0.44 -0.75 4.56 4.34 1pfnD1 TYR 60 HB2 -0.00 0.00 0.04 -0.04 3.06 3.06 1pfnD1 TYR 60 HB3 0.00 0.08 0.10 -0.04 2.98 3.12 1pfnD1 TYR 60 HD2 -0.00 -0.01 0.01 -0.04 7.15 7.11 1pfnD1 TYR 60 HE2 -0.00 0.07 0.03 -0.04 6.85 6.91 1pfnD1 LYS 61 H -0.30 0.09 -0.75 -0.55 8.42 6.91 1pfnD1 LYS 61 HA -0.62 0.06 0.47 -0.75 4.32 3.47 1pfnD1 LYS 61 HB2 -0.31 -0.01 0.14 -0.04 1.87 1.64 1pfnD1 LYS 61 HB3 -0.17 0.10 0.01 -0.04 1.79 1.69 1pfnD1 LYS 61 HG2 -0.19 -0.01 0.06 -0.04 1.46 1.29 1pfnD1 LYS 61 HG3 -0.38 0.01 0.04 -0.04 1.46 1.09 1pfnD1 LYS 61 HD2 -0.08 0.02 -0.02 -0.04 1.69 1.57 1pfnD1 LYS 61 HD3 -0.09 -0.02 0.00 -0.04 1.68 1.53 1pfnD1 LYS 61 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.88 1pfnD1 LYS 61 HE3 -0.08 -0.00 -0.00 -0.04 2.99 2.87 1pfnD1 LYS 62 H -0.11 0.42 -0.39 -0.55 8.42 7.79 1pfnD1 LYS 62 HA -0.06 0.07 0.54 -0.75 4.32 4.12 1pfnD1 LYS 62 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 1pfnD1 LYS 62 HB3 -0.03 0.14 0.22 -0.04 1.79 2.08 1pfnD1 LYS 62 HG2 -0.00 0.06 -0.08 -0.04 1.46 1.39 1pfnD1 LYS 62 HG3 -0.01 -0.04 -0.18 -0.04 1.46 1.18 1pfnD1 LYS 62 HD2 0.00 -0.03 0.05 -0.04 1.69 1.68 1pfnD1 LYS 62 HD3 0.01 0.06 0.02 -0.04 1.68 1.72 1pfnD1 LYS 62 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1pfnD1 LYS 62 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1pfnD1 ILE 63 H -0.07 0.17 -0.55 -0.55 8.25 7.24 1pfnD1 ILE 63 HA -0.01 0.09 0.46 -0.75 4.18 3.97 1pfnD1 ILE 63 HB 0.03 0.21 0.24 -0.04 1.89 2.33 1pfnD1 ILE 63 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.38 1pfnD1 ILE 63 HG13 0.03 0.08 -0.02 -0.04 1.21 1.26 1pfnD1 ILE 63 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1pfnD1 ILE 63 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.82 1pfnD1 ILE 64 H -0.09 0.53 0.05 -0.55 8.25 8.19 1pfnD1 ILE 64 HA -0.01 0.05 0.35 -0.75 4.18 3.81 1pfnD1 ILE 64 HB -0.15 0.04 0.12 -0.04 1.89 1.85 1pfnD1 ILE 64 HG12 0.04 0.01 0.02 -0.04 1.49 1.51 1pfnD1 ILE 64 HG13 0.02 0.00 0.07 -0.04 1.21 1.27 1pfnD1 ILE 64 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.79 1pfnD1 ILE 64 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1pfnD1 LYS 65 H -0.09 0.39 -0.45 -0.55 8.42 7.71 1pfnD1 LYS 65 HA -0.04 0.02 0.43 -0.75 4.32 3.97 1pfnD1 LYS 65 HB2 -0.04 -0.05 0.08 -0.04 1.87 1.81 1pfnD1 LYS 65 HB3 -0.07 0.37 0.22 -0.04 1.79 2.27 1pfnD1 LYS 65 HG2 -0.03 0.24 0.05 -0.04 1.46 1.68 1pfnD1 LYS 65 HG3 -0.02 -0.05 -0.31 -0.04 1.46 1.04 1pfnD1 LYS 65 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.57 1pfnD1 LYS 65 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 1pfnD1 LYS 65 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 1pfnD1 LYS 65 HE3 -0.02 0.12 0.13 -0.04 2.99 3.18 1pfnD1 LYS 66 H -0.03 0.37 -0.41 -0.55 8.42 7.80 1pfnD1 LYS 66 HA -0.01 -0.02 0.39 -0.75 4.32 3.92 1pfnD1 LYS 66 HB2 -0.01 0.15 0.24 -0.04 1.87 2.21 1pfnD1 LYS 66 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 1pfnD1 LYS 66 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.41 1pfnD1 LYS 66 HG3 -0.01 0.23 0.13 -0.04 1.46 1.77 1pfnD1 LYS 66 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1pfnD1 LYS 66 HD3 0.01 -0.07 -0.07 -0.04 1.68 1.51 1pfnD1 LYS 66 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1pfnD1 LYS 66 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 1pfnD1 LEU 67 H -0.01 0.30 -0.68 -0.55 8.37 7.43 1pfnD1 LEU 67 HA -0.00 0.08 0.61 -0.75 4.35 4.28 1pfnD1 LEU 67 HB2 -0.01 0.09 0.16 -0.04 1.64 1.85 1pfnD1 LEU 67 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 1pfnD1 LEU 67 HG 0.00 -0.08 -0.05 -0.04 1.64 1.48 1pfnD1 LEU 67 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1pfnD1 LEU 67 HD23 -0.00 0.06 -0.19 -0.04 0.89 0.72 1pfnD1 LEU 68 H -0.01 0.39 -0.04 -0.55 8.37 8.16 1pfnD1 LEU 68 HA -0.01 0.06 0.45 -0.75 4.35 4.10 1pfnD1 LEU 68 HB2 -0.02 0.08 0.21 -0.04 1.64 1.87 1pfnD1 LEU 68 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1pfnD1 LEU 68 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 1pfnD1 LEU 68 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 1pfnD1 LEU 68 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 1pfnD1 GLU 69 H -0.01 0.38 -0.28 -0.55 8.60 8.14 1pfnD1 GLU 69 HA -0.01 -0.06 0.30 -0.75 4.29 3.77 1pfnD1 GLU 69 HB2 -0.00 0.10 -0.04 -0.04 2.09 2.10 1pfnD1 GLU 69 HB3 -0.00 -0.10 0.04 -0.04 1.99 1.89 1pfnD1 GLU 69 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1pfnD1 GLU 69 HG3 -0.01 0.02 0.21 -0.04 2.34 2.51 1pfnD1 SER 70 H -0.00 0.20 -0.74 -0.55 8.46 7.37 1pfnD1 SER 70 HA -0.00 0.06 0.35 -0.75 4.49 4.14 1pfnD1 SER 70 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1pfnD1 SER 70 HB3 -0.00 0.14 0.08 -0.04 3.93 4.12