============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 47 0.840 7.062 -6.149 1.150 -99.200 -91.000 TYR 66 0.840 -4.365 3.663 -5.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX16 PRO 6 HA 0.00 -0.04 0.18 -0.51 4.44 4.07 2ofgX16 PRO 6 HB2 0.01 -0.01 -0.06 -0.04 2.28 2.17 2ofgX16 PRO 6 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 2ofgX16 PRO 6 HG2 0.00 -0.02 -0.01 -0.04 2.03 1.95 2ofgX16 PRO 6 HG3 0.00 0.01 0.00 -0.04 2.03 2.00 2ofgX16 PRO 6 HD2 -0.01 -0.01 0.08 -0.04 3.68 3.71 2ofgX16 PRO 6 HD3 -0.01 0.01 0.03 -0.04 3.65 3.65 2ofgX16 LEU 7 H -0.01 0.22 0.09 -0.55 8.37 8.13 2ofgX16 LEU 7 HA 0.01 0.13 0.68 -0.75 4.35 4.42 2ofgX16 LEU 7 HB2 0.00 -0.03 -0.35 -0.04 1.64 1.22 2ofgX16 LEU 7 HB3 0.04 0.00 -0.41 -0.04 1.64 1.24 2ofgX16 LEU 7 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 2ofgX16 LEU 7 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 2ofgX16 LEU 7 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 2ofgX16 LYS 8 H -0.06 0.51 0.26 -0.55 8.42 8.58 2ofgX16 LYS 8 HA -0.10 0.04 0.56 -0.75 4.32 4.07 2ofgX16 LYS 8 HB2 -0.27 0.00 0.11 -0.04 1.87 1.67 2ofgX16 LYS 8 HB3 -0.26 0.24 -0.14 -0.04 1.79 1.59 2ofgX16 LYS 8 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.39 2ofgX16 LYS 8 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2ofgX16 LYS 8 HD2 -0.05 0.02 0.04 -0.04 1.69 1.67 2ofgX16 LYS 8 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2ofgX16 LYS 8 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2ofgX16 LYS 8 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 2ofgX16 THR 9 H -0.12 0.12 0.25 -0.55 8.28 7.98 2ofgX16 THR 9 HA -0.17 0.33 1.03 -0.75 4.39 4.83 2ofgX16 THR 9 HB -0.07 -0.00 0.12 -0.04 4.32 4.32 2ofgX16 THR 9 HG23 -0.06 -0.01 0.01 -0.04 1.22 1.12 2ofgX16 GLN 10 H -0.15 0.57 0.40 -0.55 8.47 8.75 2ofgX16 GLN 10 HA -0.07 0.09 0.41 -0.75 4.36 4.04 2ofgX16 GLN 10 HB2 -0.34 0.07 -0.12 -0.04 2.15 1.72 2ofgX16 GLN 10 HB3 -0.02 -0.07 -0.04 -0.04 2.02 1.86 2ofgX16 GLN 10 HG2 0.21 -0.07 -0.05 -0.04 2.40 2.44 2ofgX16 GLN 10 HG3 0.07 0.03 -0.04 -0.04 2.39 2.40 2ofgX16 GLN 10 HE21 0.04 -0.02 0.05 -0.04 6.97 7.00 2ofgX16 GLN 10 HE22 0.03 0.02 0.05 -0.04 7.69 7.75 2ofgX16 GLN 11 H 0.00 0.28 0.22 -0.55 8.47 8.43 2ofgX16 GLN 11 HA 0.02 0.08 0.68 -0.75 4.36 4.39 2ofgX16 GLN 11 HB2 0.01 0.18 0.24 -0.04 2.15 2.54 2ofgX16 GLN 11 HB3 0.00 -0.05 0.20 -0.04 2.02 2.13 2ofgX16 GLN 11 HG2 -0.01 -0.07 -0.03 -0.04 2.40 2.24 2ofgX16 GLN 11 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 2ofgX16 GLN 11 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2ofgX16 GLN 11 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 2ofgX16 MET 12 H 0.03 0.52 0.31 -0.55 8.47 8.79 2ofgX16 MET 12 HA 0.03 0.19 0.87 -0.75 4.52 4.85 2ofgX16 MET 12 HB2 0.03 0.09 -0.26 -0.04 2.15 1.97 2ofgX16 MET 12 HB3 0.04 -0.03 -0.27 -0.04 2.03 1.73 2ofgX16 MET 12 HG2 0.05 0.03 -0.28 -0.04 2.63 2.38 2ofgX16 MET 12 HG3 0.04 -0.04 -0.24 -0.04 2.56 2.29 2ofgX16 MET 12 HE3 0.07 0.00 -0.21 -0.04 2.10 1.92 2ofgX16 GLN 13 H 0.03 0.55 0.32 -0.55 8.47 8.83 2ofgX16 GLN 13 HA 0.04 0.27 1.07 -0.75 4.36 4.98 2ofgX16 GLN 13 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 2ofgX16 GLN 13 HB3 0.03 -0.07 0.15 -0.04 2.02 2.09 2ofgX16 GLN 13 HG2 0.04 0.04 -0.12 -0.04 2.40 2.32 2ofgX16 GLN 13 HG3 0.03 0.23 0.28 -0.04 2.39 2.89 2ofgX16 GLN 13 HE21 0.02 0.13 0.10 -0.04 6.97 7.19 2ofgX16 GLN 13 HE22 0.01 -0.07 0.04 -0.04 7.69 7.63 2ofgX16 VAL 14 H 0.05 0.88 0.35 -0.55 8.24 8.97 2ofgX16 VAL 14 HA 0.22 0.01 0.65 -0.75 4.13 4.25 2ofgX16 VAL 14 HB 0.03 0.09 0.06 -0.04 2.12 2.26 2ofgX16 VAL 14 HG13 -0.02 -0.11 -0.23 -0.04 0.97 0.56 2ofgX16 VAL 14 HG23 0.07 -0.02 -0.42 -0.04 0.95 0.53 2ofgX16 GLY 15 H 0.36 0.42 0.25 -0.55 8.43 8.91 2ofgX16 GLY 15 HA2 0.08 0.17 0.69 -0.51 4.01 4.44 2ofgX16 GLY 15 HA3 0.18 -0.00 0.36 -0.51 4.01 4.04 2ofgX16 GLY 16 H -0.19 0.03 -0.23 -0.55 8.43 7.50 2ofgX16 GLY 16 HA2 -0.11 0.19 0.32 -0.51 4.01 3.90 2ofgX16 GLY 16 HA3 -0.32 -0.05 0.43 -0.51 4.01 3.55 2ofgX16 MET 17 H -0.54 0.12 0.04 -0.55 8.47 7.55 2ofgX16 MET 17 HA -0.22 -0.05 0.28 -0.75 4.52 3.78 2ofgX16 MET 17 HB2 -0.17 0.23 0.05 -0.04 2.15 2.22 2ofgX16 MET 17 HB3 -0.12 -0.16 -0.02 -0.04 2.03 1.68 2ofgX16 MET 17 HG2 -0.81 -0.03 -0.28 -0.04 2.63 1.46 2ofgX16 MET 17 HG3 -0.13 0.00 -0.16 -0.04 2.56 2.24 2ofgX16 MET 17 HE3 -0.44 0.04 -0.04 -0.04 2.10 1.62 2ofgX16 ASP 18 H -0.08 -0.09 0.03 -0.55 8.40 7.71 2ofgX16 ASP 18 HA -0.05 0.28 0.73 -0.75 4.63 4.83 2ofgX16 ASP 18 HB2 -0.04 0.14 -0.02 -0.04 2.71 2.75 2ofgX16 ASP 18 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.73 2ofgX16 CYS 19 H -0.04 0.10 0.04 -0.55 8.50 8.06 2ofgX16 CYS 19 HA -0.02 -0.01 0.42 -0.75 4.58 4.22 2ofgX16 CYS 19 HB2 -0.02 0.23 0.39 -0.04 2.97 3.53 2ofgX16 CYS 19 HB3 -0.01 -0.01 -0.07 -0.04 2.97 2.84 2ofgX16 THR 20 H -0.02 0.20 0.09 -0.55 8.28 8.00 2ofgX16 THR 20 HA -0.01 0.08 0.44 -0.75 4.39 4.15 2ofgX16 THR 20 HB -0.01 0.05 0.09 -0.04 4.32 4.41 2ofgX16 THR 20 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.20 2ofgX16 SER 21 H -0.00 0.18 0.21 -0.55 8.46 8.30 2ofgX16 SER 21 HA 0.00 0.05 0.34 -0.75 4.49 4.12 2ofgX16 SER 21 HB2 -0.00 -0.04 -0.14 -0.04 3.95 3.72 2ofgX16 SER 21 HB3 -0.00 0.14 -0.07 -0.04 3.93 3.95 2ofgX16 CYS 22 H -0.00 -0.03 -0.27 -0.55 8.50 7.65 2ofgX16 CYS 22 HA 0.01 0.30 0.77 -0.75 4.58 4.90 2ofgX16 CYS 22 HB2 -0.07 0.01 0.01 -0.04 2.97 2.88 2ofgX16 CYS 22 HB3 -0.03 0.29 -0.25 -0.04 2.97 2.94 2ofgX16 LYS 23 H -0.02 0.14 0.03 -0.55 8.42 8.01 2ofgX16 LYS 23 HA 0.03 0.13 0.31 -0.75 4.32 4.04 2ofgX16 LYS 23 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 2ofgX16 LYS 23 HB3 -0.00 0.03 0.10 -0.04 1.79 1.87 2ofgX16 LYS 23 HG2 -0.01 -0.10 0.18 -0.04 1.46 1.48 2ofgX16 LYS 23 HG3 -0.00 -0.11 0.20 -0.04 1.46 1.51 2ofgX16 LYS 23 HD2 -0.00 0.04 0.12 -0.04 1.69 1.81 2ofgX16 LYS 23 HD3 -0.01 0.00 0.17 -0.04 1.68 1.81 2ofgX16 LYS 23 HE2 0.00 0.04 0.10 -0.04 2.99 3.09 2ofgX16 LYS 23 HE3 0.00 -0.05 0.08 -0.04 2.99 2.98 2ofgX16 LEU 24 H 0.01 0.10 -0.14 -0.55 8.37 7.79 2ofgX16 LEU 24 HA 0.01 0.05 0.35 -0.75 4.35 4.01 2ofgX16 LEU 24 HB2 0.01 0.09 -0.07 -0.04 1.64 1.63 2ofgX16 LEU 24 HB3 0.01 0.10 0.06 -0.04 1.64 1.76 2ofgX16 LEU 24 HG 0.00 -0.28 0.09 -0.04 1.64 1.41 2ofgX16 LEU 24 HD13 0.00 0.02 0.12 -0.04 0.93 1.02 2ofgX16 LEU 24 HD23 0.00 0.05 0.11 -0.04 0.89 1.01 2ofgX16 LYS 25 H 0.02 0.15 -0.48 -0.55 8.42 7.56 2ofgX16 LYS 25 HA 0.02 0.09 0.25 -0.75 4.32 3.93 2ofgX16 LYS 25 HB2 0.04 0.15 -0.01 -0.04 1.87 2.01 2ofgX16 LYS 25 HB3 0.03 0.06 0.01 -0.04 1.79 1.86 2ofgX16 LYS 25 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.31 2ofgX16 LYS 25 HG3 0.02 -0.23 -0.26 -0.04 1.46 0.94 2ofgX16 LYS 25 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2ofgX16 LYS 25 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.51 2ofgX16 LYS 25 HE2 0.02 -0.04 0.01 -0.04 2.99 2.93 2ofgX16 LYS 25 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2ofgX16 ILE 26 H 0.05 0.27 -0.41 -0.55 8.25 7.61 2ofgX16 ILE 26 HA 0.04 0.13 0.62 -0.75 4.18 4.23 2ofgX16 ILE 26 HB 0.07 0.04 0.14 -0.04 1.89 2.10 2ofgX16 ILE 26 HG12 0.15 0.04 -0.08 -0.04 1.49 1.55 2ofgX16 ILE 26 HG13 0.21 -0.09 -0.10 -0.04 1.21 1.20 2ofgX16 ILE 26 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 2ofgX16 ILE 26 HD13 0.11 0.02 -0.26 -0.04 0.88 0.71 2ofgX16 GLU 27 H 0.03 0.54 0.06 -0.55 8.60 8.69 2ofgX16 GLU 27 HA 0.03 -0.00 0.13 -0.75 4.29 3.69 2ofgX16 GLU 27 HB2 0.02 -0.01 0.15 -0.04 2.09 2.20 2ofgX16 GLU 27 HB3 0.02 0.07 0.05 -0.04 1.99 2.08 2ofgX16 GLU 27 HG2 0.03 0.04 -0.14 -0.04 2.34 2.23 2ofgX16 GLU 27 HG3 0.03 0.02 -0.00 -0.04 2.34 2.35 2ofgX16 GLY 28 H 0.02 0.53 0.07 -0.55 8.43 8.50 2ofgX16 GLY 28 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 2ofgX16 GLY 28 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 2ofgX16 SER 29 H 0.02 0.29 -0.99 -0.55 8.46 7.23 2ofgX16 SER 29 HA 0.01 0.14 0.69 -0.75 4.49 4.58 2ofgX16 SER 29 HB2 0.02 0.08 -0.04 -0.04 3.95 3.97 2ofgX16 SER 29 HB3 0.02 0.06 0.11 -0.04 3.93 4.08 2ofgX16 LEU 30 H 0.02 0.54 0.12 -0.55 8.37 8.50 2ofgX16 LEU 30 HA 0.01 0.00 0.33 -0.75 4.35 3.94 2ofgX16 LEU 30 HB2 0.03 0.06 -0.05 -0.04 1.64 1.63 2ofgX16 LEU 30 HB3 0.03 -0.04 -0.19 -0.04 1.64 1.39 2ofgX16 LEU 30 HG 0.02 0.22 -0.07 -0.04 1.64 1.77 2ofgX16 LEU 30 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 2ofgX16 LEU 30 HD23 0.01 -0.05 -0.10 -0.04 0.89 0.70 2ofgX16 GLU 31 H 0.02 0.34 -0.24 -0.55 8.60 8.17 2ofgX16 GLU 31 HA 0.02 0.21 0.33 -0.75 4.29 4.09 2ofgX16 GLU 31 HB2 0.02 -0.03 0.06 -0.04 2.09 2.09 2ofgX16 GLU 31 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2ofgX16 GLU 31 HG2 0.01 0.11 0.11 -0.04 2.34 2.53 2ofgX16 GLU 31 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 2ofgX16 ARG 32 H 0.01 0.23 -0.37 -0.55 8.46 7.78 2ofgX16 ARG 32 HA 0.01 0.08 0.71 -0.75 4.34 4.38 2ofgX16 ARG 32 HB2 0.01 0.14 0.03 -0.04 1.90 2.03 2ofgX16 ARG 32 HB3 0.00 -0.07 0.09 -0.04 1.80 1.78 2ofgX16 ARG 32 HG2 0.01 -0.05 -0.07 -0.04 1.67 1.52 2ofgX16 ARG 32 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 2ofgX16 ARG 32 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.13 2ofgX16 ARG 32 HD3 0.00 -0.00 0.04 -0.04 3.22 3.23 2ofgX16 LEU 33 H 0.01 0.23 -0.54 -0.55 8.37 7.53 2ofgX16 LEU 33 HA 0.00 0.05 0.60 -0.75 4.35 4.24 2ofgX16 LEU 33 HB2 0.00 0.11 0.14 -0.04 1.64 1.85 2ofgX16 LEU 33 HB3 -0.00 -0.22 0.20 -0.04 1.64 1.57 2ofgX16 LEU 33 HG 0.00 0.11 -0.34 -0.04 1.64 1.37 2ofgX16 LEU 33 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.84 2ofgX16 LEU 33 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 2ofgX16 LYS 34 H -0.00 0.06 0.16 -0.55 8.42 8.08 2ofgX16 LYS 34 HA 0.01 0.20 0.82 -0.75 4.32 4.60 2ofgX16 LYS 34 HB2 -0.01 -0.07 0.14 -0.04 1.87 1.89 2ofgX16 LYS 34 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 2ofgX16 LYS 34 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.36 2ofgX16 LYS 34 HG3 0.00 0.05 -0.03 -0.04 1.46 1.43 2ofgX16 LYS 34 HD2 0.00 0.33 -0.59 -0.04 1.69 1.39 2ofgX16 LYS 34 HD3 -0.00 -0.13 -0.09 -0.04 1.68 1.42 2ofgX16 LYS 34 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.83 2ofgX16 LYS 34 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2ofgX16 GLY 35 H 0.01 0.28 0.03 -0.55 8.43 8.20 2ofgX16 GLY 35 HA2 0.02 -0.07 0.42 -0.51 4.01 3.88 2ofgX16 GLY 35 HA3 0.01 0.28 0.73 -0.51 4.01 4.51 2ofgX16 VAL 36 H 0.02 0.40 -0.60 -0.55 8.24 7.50 2ofgX16 VAL 36 HA 0.11 -0.01 0.86 -0.75 4.13 4.34 2ofgX16 VAL 36 HB 0.03 0.06 -0.08 -0.04 2.12 2.08 2ofgX16 VAL 36 HG13 0.07 0.02 -0.27 -0.04 0.97 0.74 2ofgX16 VAL 36 HG23 0.04 -0.04 -0.05 -0.04 0.95 0.87 2ofgX16 ALA 37 H 0.06 0.30 0.30 -0.55 8.40 8.51 2ofgX16 ALA 37 HA 0.02 0.29 0.73 -0.75 4.34 4.63 2ofgX16 ALA 37 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 2ofgX16 GLU 38 H 0.03 0.31 0.31 -0.55 8.60 8.71 2ofgX16 GLU 38 HA 0.02 0.18 0.83 -0.75 4.29 4.57 2ofgX16 GLU 38 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 2ofgX16 GLU 38 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 2ofgX16 GLU 38 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 2ofgX16 GLU 38 HG3 0.01 -0.01 -0.30 -0.04 2.34 2.00 2ofgX16 ALA 39 H 0.02 0.30 0.21 -0.55 8.40 8.39 2ofgX16 ALA 39 HA 0.02 0.06 0.60 -0.75 4.34 4.27 2ofgX16 ALA 39 HB3 0.04 0.03 -0.06 -0.04 1.41 1.37 2ofgX16 SER 40 H 0.02 0.79 0.39 -0.55 8.46 9.12 2ofgX16 SER 40 HA 0.02 0.04 0.58 -0.75 4.49 4.37 2ofgX16 SER 40 HB2 0.01 0.10 -0.14 -0.04 3.95 3.88 2ofgX16 SER 40 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.88 2ofgX16 VAL 41 H 0.02 0.16 0.15 -0.55 8.24 8.02 2ofgX16 VAL 41 HA 0.03 0.24 0.97 -0.75 4.13 4.62 2ofgX16 VAL 41 HB 0.02 -0.10 0.10 -0.04 2.12 2.10 2ofgX16 VAL 41 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 2ofgX16 VAL 41 HG23 0.05 0.01 -0.06 -0.04 0.95 0.91 2ofgX16 THR 42 H 0.01 0.82 0.22 -0.55 8.28 8.79 2ofgX16 THR 42 HA 0.00 0.09 0.72 -0.75 4.39 4.45 2ofgX16 THR 42 HB 0.01 0.03 0.18 -0.04 4.32 4.50 2ofgX16 THR 42 HG23 0.00 0.04 0.00 -0.04 1.22 1.22 2ofgX16 VAL 43 H -0.00 0.29 -0.21 -0.55 8.24 7.76 2ofgX16 VAL 43 HA -0.02 0.03 0.25 -0.75 4.13 3.65 2ofgX16 VAL 43 HB -0.02 0.09 -0.00 -0.04 2.12 2.14 2ofgX16 VAL 43 HG13 -0.05 -0.03 -0.31 -0.04 0.97 0.54 2ofgX16 VAL 43 HG23 -0.03 -0.03 -0.12 -0.04 0.95 0.73 2ofgX16 ALA 44 H -0.01 0.07 -0.23 -0.55 8.40 7.68 2ofgX16 ALA 44 HA -0.01 0.13 0.65 -0.75 4.34 4.35 2ofgX16 ALA 44 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 2ofgX16 THR 45 H -0.01 0.45 0.19 -0.55 8.28 8.36 2ofgX16 THR 45 HA -0.00 0.00 0.33 -0.75 4.39 3.97 2ofgX16 THR 45 HB 0.00 0.03 0.05 -0.04 4.32 4.37 2ofgX16 THR 45 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.15 2ofgX16 GLY 46 H -0.00 0.19 -0.13 -0.55 8.43 7.94 2ofgX16 GLY 46 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 2ofgX16 GLY 46 HA3 0.00 0.16 0.62 -0.51 4.01 4.29 2ofgX16 ARG 47 H 0.01 0.49 -0.02 -0.55 8.46 8.39 2ofgX16 ARG 47 HA 0.03 0.26 0.97 -0.75 4.34 4.83 2ofgX16 ARG 47 HB2 0.01 0.03 -0.13 -0.04 1.90 1.76 2ofgX16 ARG 47 HB3 0.01 -0.08 0.00 -0.04 1.80 1.70 2ofgX16 ARG 47 HG2 0.01 0.06 -0.03 -0.04 1.67 1.68 2ofgX16 ARG 47 HG3 0.02 0.05 -0.00 -0.04 1.67 1.70 2ofgX16 ARG 47 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2ofgX16 ARG 47 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 2ofgX16 LEU 48 H 0.03 0.78 0.36 -0.55 8.37 9.00 2ofgX16 LEU 48 HA 0.03 0.17 0.96 -0.75 4.35 4.76 2ofgX16 LEU 48 HB2 0.05 0.02 -0.02 -0.04 1.64 1.65 2ofgX16 LEU 48 HB3 0.05 0.00 -0.14 -0.04 1.64 1.51 2ofgX16 LEU 48 HG 0.07 -0.04 -0.28 -0.04 1.64 1.34 2ofgX16 LEU 48 HD13 0.10 0.01 -0.31 -0.04 0.93 0.68 2ofgX16 LEU 48 HD23 0.07 0.01 -0.16 -0.04 0.89 0.77 2ofgX16 THR 49 H 0.02 0.66 0.38 -0.55 8.28 8.79 2ofgX16 THR 49 HA 0.01 0.23 0.78 -0.75 4.39 4.66 2ofgX16 THR 49 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 2ofgX16 THR 49 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.11 2ofgX16 VAL 50 H -0.01 0.81 0.40 -0.55 8.24 8.89 2ofgX16 VAL 50 HA 0.03 0.06 0.95 -0.75 4.13 4.42 2ofgX16 VAL 50 HB 0.09 -0.05 -0.12 -0.04 2.12 1.99 2ofgX16 VAL 50 HG13 0.14 0.00 -0.11 -0.04 0.97 0.95 2ofgX16 VAL 50 HG23 0.17 0.04 -0.16 -0.04 0.95 0.96 2ofgX16 THR 51 H 0.02 0.64 0.18 -0.55 8.28 8.57 2ofgX16 THR 51 HA -0.13 0.40 0.85 -0.75 4.39 4.76 2ofgX16 THR 51 HB -0.01 -0.10 0.08 -0.04 4.32 4.25 2ofgX16 THR 51 HG23 -0.05 -0.01 -0.26 -0.04 1.22 0.86 2ofgX16 TYR 52 H -0.24 0.76 0.15 -0.55 8.29 8.41 2ofgX16 TYR 52 HA 0.00 0.16 0.98 -0.75 4.56 4.95 2ofgX16 TYR 52 HB2 -0.00 0.06 -0.15 -0.04 3.06 2.93 2ofgX16 TYR 52 HB3 0.00 0.02 -0.26 -0.04 2.98 2.70 2ofgX16 TYR 52 HD2 -0.00 0.01 -0.43 -0.04 7.15 6.69 2ofgX16 TYR 52 HE2 -0.00 -0.00 -0.14 -0.04 6.85 6.66 2ofgX16 ASP 53 H 0.16 0.70 0.14 -0.55 8.40 8.84 2ofgX16 ASP 53 HA 0.11 0.15 0.85 -0.75 4.63 4.98 2ofgX16 ASP 53 HB2 0.05 0.04 0.07 -0.04 2.71 2.83 2ofgX16 ASP 53 HB3 0.05 0.12 0.29 -0.04 2.70 3.12 2ofgX16 PRO 54 HA -0.00 0.01 0.29 -0.51 4.44 4.23 2ofgX16 PRO 54 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 2ofgX16 PRO 54 HB3 0.08 -0.01 0.04 -0.04 2.02 2.09 2ofgX16 PRO 54 HG2 0.04 0.07 -0.01 -0.04 2.03 2.09 2ofgX16 PRO 54 HG3 0.07 0.06 0.06 -0.04 2.03 2.18 2ofgX16 PRO 54 HD2 0.07 0.15 0.27 -0.04 3.68 4.13 2ofgX16 PRO 54 HD3 0.17 0.20 0.21 -0.04 3.65 4.18 2ofgX16 LYS 55 H 0.03 0.09 -0.49 -0.55 8.42 7.49 2ofgX16 LYS 55 HA 0.01 0.10 0.28 -0.75 4.32 3.95 2ofgX16 LYS 55 HB2 0.02 -0.01 0.06 -0.04 1.87 1.89 2ofgX16 LYS 55 HB3 0.01 0.01 -0.01 -0.04 1.79 1.77 2ofgX16 LYS 55 HG2 0.01 0.02 0.09 -0.04 1.46 1.54 2ofgX16 LYS 55 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 2ofgX16 LYS 55 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2ofgX16 LYS 55 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2ofgX16 LYS 55 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2ofgX16 LYS 55 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2ofgX16 GLN 56 H -0.01 0.05 -0.90 -0.55 8.47 7.06 2ofgX16 GLN 56 HA -0.01 0.11 0.32 -0.75 4.36 4.03 2ofgX16 GLN 56 HB2 -0.00 0.10 -0.11 -0.04 2.15 2.10 2ofgX16 GLN 56 HB3 -0.01 -0.06 -0.00 -0.04 2.02 1.90 2ofgX16 GLN 56 HG2 -0.01 -0.04 -0.12 -0.04 2.40 2.19 2ofgX16 GLN 56 HG3 -0.01 0.02 0.08 -0.04 2.39 2.44 2ofgX16 GLN 56 HE21 -0.00 0.04 0.04 -0.04 6.97 7.01 2ofgX16 GLN 56 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2ofgX16 VAL 57 H -0.03 0.34 0.11 -0.55 8.24 8.11 2ofgX16 VAL 57 HA -0.07 0.03 0.62 -0.75 4.13 3.96 2ofgX16 VAL 57 HB -0.06 -0.20 0.03 -0.04 2.12 1.85 2ofgX16 VAL 57 HG13 -0.04 0.03 -0.01 -0.04 0.97 0.90 2ofgX16 VAL 57 HG23 -0.03 0.09 -0.02 -0.04 0.95 0.94 2ofgX16 SER 58 H -0.17 0.03 0.07 -0.55 8.46 7.84 2ofgX16 SER 58 HA -0.33 0.26 0.55 -0.75 4.49 4.23 2ofgX16 SER 58 HB2 -1.07 0.08 -0.07 -0.04 3.95 2.85 2ofgX16 SER 58 HB3 -0.23 0.11 -0.29 -0.04 3.93 3.47 2ofgX16 GLU 59 H -0.49 0.18 0.10 -0.55 8.60 7.85 2ofgX16 GLU 59 HA -0.20 0.15 0.53 -0.75 4.29 4.02 2ofgX16 GLU 59 HB2 -0.21 0.08 0.11 -0.04 2.09 2.02 2ofgX16 GLU 59 HB3 -0.14 -0.00 0.14 -0.04 1.99 1.94 2ofgX16 GLU 59 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 2ofgX16 GLU 59 HG3 -0.03 0.08 0.00 -0.04 2.34 2.35 2ofgX16 ILE 60 H -0.15 0.08 -0.03 -0.55 8.25 7.60 2ofgX16 ILE 60 HA -0.07 0.08 0.22 -0.75 4.18 3.66 2ofgX16 ILE 60 HB -0.07 -0.01 0.08 -0.04 1.89 1.85 2ofgX16 ILE 60 HG12 -0.09 -0.16 0.14 -0.04 1.49 1.34 2ofgX16 ILE 60 HG13 -0.06 0.15 0.07 -0.04 1.21 1.33 2ofgX16 ILE 60 HG23 -0.04 0.04 -0.05 -0.04 0.93 0.83 2ofgX16 ILE 60 HD13 -0.05 0.02 0.03 -0.04 0.88 0.83 2ofgX16 THR 61 H -0.09 0.11 -0.39 -0.55 8.28 7.37 2ofgX16 THR 61 HA -0.04 0.06 0.37 -0.75 4.39 4.03 2ofgX16 THR 61 HB -0.02 0.05 -0.12 -0.04 4.32 4.19 2ofgX16 THR 61 HG23 -0.02 0.03 0.08 -0.04 1.22 1.27 2ofgX16 ILE 62 H -0.06 0.32 -0.47 -0.55 8.25 7.49 2ofgX16 ILE 62 HA -0.02 0.10 0.68 -0.75 4.18 4.19 2ofgX16 ILE 62 HB -0.02 0.03 0.03 -0.04 1.89 1.89 2ofgX16 ILE 62 HG12 0.03 -0.00 -0.11 -0.04 1.49 1.36 2ofgX16 ILE 62 HG13 -0.04 0.14 0.07 -0.04 1.21 1.34 2ofgX16 ILE 62 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.78 2ofgX16 ILE 62 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 2ofgX16 GLN 63 H -0.06 0.55 0.02 -0.55 8.47 8.44 2ofgX16 GLN 63 HA -0.08 -0.01 0.34 -0.75 4.36 3.86 2ofgX16 GLN 63 HB2 -0.06 -0.04 -0.04 -0.04 2.15 1.97 2ofgX16 GLN 63 HB3 -0.06 0.07 0.13 -0.04 2.02 2.12 2ofgX16 GLN 63 HG2 -0.06 0.04 -0.07 -0.04 2.40 2.27 2ofgX16 GLN 63 HG3 -0.05 -0.01 0.02 -0.04 2.39 2.30 2ofgX16 GLN 63 HE21 -0.05 -0.07 -0.07 -0.04 6.97 6.74 2ofgX16 GLN 63 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.62 2ofgX16 GLU 64 H -0.05 0.75 -0.01 -0.55 8.60 8.74 2ofgX16 GLU 64 HA -0.05 0.04 0.38 -0.75 4.29 3.91 2ofgX16 GLU 64 HB2 -0.03 0.03 -0.00 -0.04 2.09 2.05 2ofgX16 GLU 64 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 2ofgX16 GLU 64 HG2 -0.03 -0.06 -0.11 -0.04 2.34 2.09 2ofgX16 GLU 64 HG3 -0.04 -0.07 0.00 -0.04 2.34 2.19 2ofgX16 ARG 65 H -0.04 0.25 -0.26 -0.55 8.46 7.86 2ofgX16 ARG 65 HA -0.02 0.07 0.21 -0.75 4.34 3.85 2ofgX16 ARG 65 HB2 -0.01 0.23 0.15 -0.04 1.90 2.23 2ofgX16 ARG 65 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.70 2ofgX16 ARG 65 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2ofgX16 ARG 65 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 2ofgX16 ARG 65 HD2 0.02 0.11 0.09 -0.04 3.22 3.41 2ofgX16 ARG 65 HD3 0.01 -0.06 0.05 -0.04 3.22 3.17 2ofgX16 ILE 66 H -0.10 0.62 -0.25 -0.55 8.25 7.98 2ofgX16 ILE 66 HA -0.25 0.00 0.52 -0.75 4.18 3.69 2ofgX16 ILE 66 HB -0.22 0.12 0.03 -0.04 1.89 1.77 2ofgX16 ILE 66 HG12 -0.07 -0.06 -0.11 -0.04 1.49 1.21 2ofgX16 ILE 66 HG13 -0.06 0.11 -0.05 -0.04 1.21 1.16 2ofgX16 ILE 66 HG23 -1.08 -0.01 -0.42 -0.04 0.93 -0.62 2ofgX16 ILE 66 HD13 0.00 -0.04 -0.18 -0.04 0.88 0.62 2ofgX16 ALA 67 H -0.14 0.63 -0.03 -0.55 8.40 8.30 2ofgX16 ALA 67 HA -0.12 0.24 0.47 -0.75 4.34 4.18 2ofgX16 ALA 67 HB3 -0.07 -0.01 0.14 -0.04 1.41 1.43 2ofgX16 ALA 68 H -0.05 0.65 -0.16 -0.55 8.40 8.30 2ofgX16 ALA 68 HA -0.01 0.02 0.40 -0.75 4.34 4.00 2ofgX16 ALA 68 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.42 2ofgX16 LEU 69 H -0.00 0.35 -0.69 -0.55 8.37 7.49 2ofgX16 LEU 69 HA 0.07 0.14 0.68 -0.75 4.35 4.48 2ofgX16 LEU 69 HB2 0.28 0.05 0.06 -0.04 1.64 1.99 2ofgX16 LEU 69 HB3 0.19 -0.12 0.14 -0.04 1.64 1.80 2ofgX16 LEU 69 HG 0.08 0.24 -0.13 -0.04 1.64 1.79 2ofgX16 LEU 69 HD13 0.14 -0.08 -0.14 -0.04 0.93 0.81 2ofgX16 LEU 69 HD23 0.05 0.04 -0.02 -0.04 0.89 0.91 2ofgX16 GLY 70 H 0.03 0.54 -0.08 -0.55 8.43 8.37 2ofgX16 GLY 70 HA2 0.04 0.06 0.34 -0.51 4.01 3.94 2ofgX16 GLY 70 HA3 0.07 0.05 0.48 -0.51 4.01 4.10 2ofgX16 TYR 71 H 0.19 0.16 -0.23 -0.55 8.29 7.86 2ofgX16 TYR 71 HA 0.00 0.21 0.71 -0.75 4.56 4.73 2ofgX16 TYR 71 HB2 0.00 0.04 -0.16 -0.04 3.06 2.90 2ofgX16 TYR 71 HB3 0.00 0.03 -0.15 -0.04 2.98 2.82 2ofgX16 TYR 71 HD2 0.00 0.04 -0.10 -0.04 7.15 7.05 2ofgX16 TYR 71 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 2ofgX16 THR 72 H 0.21 0.16 0.06 -0.55 8.28 8.16 2ofgX16 THR 72 HA -0.21 0.14 0.64 -0.75 4.39 4.21 2ofgX16 THR 72 HB 0.01 0.00 -0.10 -0.04 4.32 4.19 2ofgX16 THR 72 HG23 -0.04 0.06 0.06 -0.04 1.22 1.25 2ofgX16 LEU 73 H -0.09 0.21 0.14 -0.55 8.37 8.08 2ofgX16 LEU 73 HA 0.04 0.30 0.88 -0.75 4.35 4.82 2ofgX16 LEU 73 HB2 0.02 0.07 -0.02 -0.04 1.64 1.67 2ofgX16 LEU 73 HB3 -0.06 -0.04 -0.11 -0.04 1.64 1.40 2ofgX16 LEU 73 HG -0.01 -0.03 -0.33 -0.04 1.64 1.23 2ofgX16 LEU 73 HD13 -0.01 -0.00 -0.22 -0.04 0.93 0.65 2ofgX16 LEU 73 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.77 2ofgX16 ALA 74 H 0.03 0.62 0.16 -0.55 8.40 8.66 2ofgX16 ALA 74 HA 0.01 0.14 0.80 -0.75 4.34 4.53 2ofgX16 ALA 74 HB3 0.02 0.02 -0.01 -0.04 1.41 1.41 2ofgX16 GLU 75 H 0.01 0.18 0.02 -0.55 8.60 8.26 2ofgX16 GLU 75 HA 0.03 0.12 0.60 -0.75 4.29 4.29 2ofgX16 GLU 75 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 2ofgX16 GLU 75 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 2ofgX16 GLU 75 HG2 0.06 -0.00 -0.07 -0.04 2.34 2.29 2ofgX16 GLU 75 HG3 0.05 -0.07 -0.03 -0.04 2.34 2.26 2ofgX16 PRO 76 HA 0.01 0.13 0.24 -0.51 4.44 4.32 2ofgX16 PRO 76 HB2 0.01 0.02 0.09 -0.04 2.28 2.37 2ofgX16 PRO 76 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2ofgX16 PRO 76 HG2 0.02 0.00 0.17 -0.04 2.03 2.17 2ofgX16 PRO 76 HG3 0.02 0.04 0.15 -0.04 2.03 2.19 2ofgX16 PRO 76 HD2 0.03 0.14 0.37 -0.04 3.68 4.18 2ofgX16 PRO 76 HD3 0.02 0.19 0.43 -0.04 3.65 4.25