============================================================================= 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 6.675 -5.982 1.315 -99.200 -91.000 TYR 66 0.840 -7.579 5.291 -7.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX12 PRO 6 HA -0.01 -0.03 0.17 -0.51 4.44 4.06 2ofgX12 PRO 6 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.14 2ofgX12 PRO 6 HB3 -0.01 -0.01 0.03 -0.04 2.02 2.00 2ofgX12 PRO 6 HG2 -0.01 -0.03 -0.03 -0.04 2.03 1.92 2ofgX12 PRO 6 HG3 -0.01 -0.00 -0.01 -0.04 2.03 1.97 2ofgX12 PRO 6 HD2 -0.02 0.00 0.06 -0.04 3.68 3.68 2ofgX12 PRO 6 HD3 -0.01 -0.00 0.04 -0.04 3.65 3.63 2ofgX12 LEU 7 H -0.03 0.31 0.12 -0.55 8.37 8.22 2ofgX12 LEU 7 HA -0.04 0.15 0.40 -0.75 4.35 4.10 2ofgX12 LEU 7 HB2 -0.05 -0.05 -0.23 -0.04 1.64 1.27 2ofgX12 LEU 7 HB3 -0.06 -0.06 -0.32 -0.04 1.64 1.16 2ofgX12 LEU 7 HG -0.00 0.22 -0.34 -0.04 1.64 1.48 2ofgX12 LEU 7 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 2ofgX12 LEU 7 HD23 0.03 -0.02 -0.31 -0.04 0.89 0.55 2ofgX12 LYS 8 H -0.23 0.74 0.29 -0.55 8.42 8.66 2ofgX12 LYS 8 HA -0.13 0.12 0.99 -0.75 4.32 4.55 2ofgX12 LYS 8 HB2 -0.17 0.05 0.12 -0.04 1.87 1.82 2ofgX12 LYS 8 HB3 -0.17 -0.04 0.09 -0.04 1.79 1.63 2ofgX12 LYS 8 HG2 -0.80 0.15 0.15 -0.04 1.46 0.92 2ofgX12 LYS 8 HG3 -0.66 0.02 -0.39 -0.04 1.46 0.39 2ofgX12 LYS 8 HD2 -0.10 -0.03 0.03 -0.04 1.69 1.55 2ofgX12 LYS 8 HD3 -0.08 -0.07 0.01 -0.04 1.68 1.50 2ofgX12 LYS 8 HE2 0.03 -0.07 0.02 -0.04 2.99 2.94 2ofgX12 LYS 8 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.81 2ofgX12 THR 9 H -0.12 0.14 0.23 -0.55 8.28 7.98 2ofgX12 THR 9 HA -0.12 0.29 1.04 -0.75 4.39 4.84 2ofgX12 THR 9 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 2ofgX12 THR 9 HG23 -0.04 -0.00 0.03 -0.04 1.22 1.17 2ofgX12 GLN 10 H -0.02 0.65 0.46 -0.55 8.47 9.02 2ofgX12 GLN 10 HA 0.01 0.03 0.19 -0.75 4.36 3.84 2ofgX12 GLN 10 HB2 0.03 0.13 0.33 -0.04 2.15 2.60 2ofgX12 GLN 10 HB3 0.22 -0.06 0.03 -0.04 2.02 2.17 2ofgX12 GLN 10 HG2 0.14 -0.01 0.09 -0.04 2.40 2.58 2ofgX12 GLN 10 HG3 0.12 0.01 -0.04 -0.04 2.39 2.43 2ofgX12 GLN 10 HE21 0.05 0.42 0.04 -0.04 6.97 7.44 2ofgX12 GLN 10 HE22 0.03 0.08 -0.03 -0.04 7.69 7.73 2ofgX12 GLN 11 H 0.04 0.25 0.23 -0.55 8.47 8.45 2ofgX12 GLN 11 HA 0.05 0.15 1.02 -0.75 4.36 4.83 2ofgX12 GLN 11 HB2 0.02 0.09 0.15 -0.04 2.15 2.37 2ofgX12 GLN 11 HB3 0.02 -0.08 0.10 -0.04 2.02 2.03 2ofgX12 GLN 11 HG2 0.01 0.00 -0.03 -0.04 2.40 2.34 2ofgX12 GLN 11 HG3 0.02 -0.08 0.04 -0.04 2.39 2.33 2ofgX12 GLN 11 HE21 0.02 -0.05 0.07 -0.04 6.97 6.98 2ofgX12 GLN 11 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 2ofgX12 MET 12 H 0.03 0.65 0.41 -0.55 8.47 9.01 2ofgX12 MET 12 HA 0.02 0.28 0.98 -0.75 4.52 5.05 2ofgX12 MET 12 HB2 0.02 -0.07 -0.31 -0.04 2.15 1.75 2ofgX12 MET 12 HB3 0.03 -0.03 -0.32 -0.04 2.03 1.67 2ofgX12 MET 12 HG2 0.03 -0.08 -0.04 -0.04 2.63 2.50 2ofgX12 MET 12 HG3 0.02 0.13 -0.37 -0.04 2.56 2.29 2ofgX12 MET 12 HE3 0.03 0.00 -0.21 -0.04 2.10 1.89 2ofgX12 GLN 13 H 0.01 0.62 0.41 -0.55 8.47 8.97 2ofgX12 GLN 13 HA 0.01 0.32 1.11 -0.75 4.36 5.04 2ofgX12 GLN 13 HB2 0.00 -0.06 0.17 -0.04 2.15 2.22 2ofgX12 GLN 13 HB3 -0.00 0.07 0.15 -0.04 2.02 2.19 2ofgX12 GLN 13 HG2 0.00 0.11 0.12 -0.04 2.40 2.59 2ofgX12 GLN 13 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 2ofgX12 GLN 13 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2ofgX12 GLN 13 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 2ofgX12 VAL 14 H -0.00 0.83 0.35 -0.55 8.24 8.87 2ofgX12 VAL 14 HA 0.01 0.27 0.82 -0.75 4.13 4.47 2ofgX12 VAL 14 HB 0.00 -0.10 -0.19 -0.04 2.12 1.79 2ofgX12 VAL 14 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 2ofgX12 VAL 14 HG23 0.03 0.00 -0.30 -0.04 0.95 0.64 2ofgX12 GLY 15 H -0.02 0.63 0.16 -0.55 8.43 8.66 2ofgX12 GLY 15 HA2 -0.09 0.14 0.75 -0.51 4.01 4.29 2ofgX12 GLY 15 HA3 -0.07 0.05 0.40 -0.51 4.01 3.87 2ofgX12 GLY 16 H -0.21 0.19 -0.03 -0.55 8.43 7.84 2ofgX12 GLY 16 HA2 -0.63 0.08 0.19 -0.51 4.01 3.15 2ofgX12 GLY 16 HA3 -1.72 0.21 0.70 -0.51 4.01 2.69 2ofgX12 MET 17 H -0.13 0.09 -0.06 -0.55 8.47 7.83 2ofgX12 MET 17 HA 0.21 0.01 0.24 -0.75 4.52 4.23 2ofgX12 MET 17 HB2 0.01 0.01 0.07 -0.04 2.15 2.19 2ofgX12 MET 17 HB3 0.03 -0.06 -0.02 -0.04 2.03 1.94 2ofgX12 MET 17 HG2 0.05 -0.05 -0.16 -0.04 2.63 2.43 2ofgX12 MET 17 HG3 0.09 -0.11 -0.36 -0.04 2.56 2.14 2ofgX12 MET 17 HE3 0.20 0.07 -0.13 -0.04 2.10 2.20 2ofgX12 ASP 18 H 0.18 0.17 0.09 -0.55 8.40 8.30 2ofgX12 ASP 18 HA 0.02 0.15 0.29 -0.75 4.63 4.34 2ofgX12 ASP 18 HB2 0.06 -0.01 0.21 -0.04 2.71 2.93 2ofgX12 ASP 18 HB3 0.11 0.09 0.13 -0.04 2.70 2.98 2ofgX12 CYS 19 H 0.02 0.58 -0.30 -0.55 8.50 8.25 2ofgX12 CYS 19 HA 0.01 -0.03 0.36 -0.75 4.58 4.17 2ofgX12 CYS 19 HB2 0.00 0.04 -0.06 -0.04 2.97 2.91 2ofgX12 CYS 19 HB3 0.01 0.13 0.16 -0.04 2.97 3.23 2ofgX12 THR 20 H 0.02 0.70 0.31 -0.55 8.28 8.76 2ofgX12 THR 20 HA 0.02 0.07 0.76 -0.75 4.39 4.49 2ofgX12 THR 20 HB 0.01 0.04 0.07 -0.04 4.32 4.40 2ofgX12 THR 20 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 2ofgX12 SER 21 H 0.01 0.18 0.10 -0.55 8.46 8.21 2ofgX12 SER 21 HA 0.01 0.03 0.29 -0.75 4.49 4.06 2ofgX12 SER 21 HB2 0.02 0.19 -0.30 -0.04 3.95 3.82 2ofgX12 SER 21 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 2ofgX12 CYS 22 H 0.02 -0.12 -0.36 -0.55 8.50 7.50 2ofgX12 CYS 22 HA 0.04 0.29 0.71 -0.75 4.58 4.86 2ofgX12 CYS 22 HB2 0.13 -0.08 -0.10 -0.04 2.97 2.87 2ofgX12 CYS 22 HB3 0.07 0.30 -0.39 -0.04 2.97 2.91 2ofgX12 LYS 23 H 0.03 0.23 -0.10 -0.55 8.42 8.03 2ofgX12 LYS 23 HA 0.03 0.14 0.38 -0.75 4.32 4.12 2ofgX12 LYS 23 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 2ofgX12 LYS 23 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 2ofgX12 LYS 23 HG2 0.02 0.09 0.10 -0.04 1.46 1.62 2ofgX12 LYS 23 HG3 0.02 -0.13 0.12 -0.04 1.46 1.42 2ofgX12 LYS 23 HD2 0.01 0.01 0.10 -0.04 1.69 1.77 2ofgX12 LYS 23 HD3 0.01 0.07 0.10 -0.04 1.68 1.82 2ofgX12 LYS 23 HE2 0.01 0.07 0.08 -0.04 2.99 3.10 2ofgX12 LYS 23 HE3 0.01 -0.05 0.04 -0.04 2.99 2.94 2ofgX12 LEU 24 H 0.02 0.07 -0.09 -0.55 8.37 7.82 2ofgX12 LEU 24 HA 0.01 0.06 0.29 -0.75 4.35 3.95 2ofgX12 LEU 24 HB2 0.01 0.12 -0.00 -0.04 1.64 1.73 2ofgX12 LEU 24 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 2ofgX12 LEU 24 HG 0.01 -0.32 -0.14 -0.04 1.64 1.14 2ofgX12 LEU 24 HD13 0.00 0.08 -0.24 -0.04 0.93 0.74 2ofgX12 LEU 24 HD23 0.01 0.02 0.05 -0.04 0.89 0.93 2ofgX12 LYS 25 H 0.01 -0.06 -0.74 -0.55 8.42 7.07 2ofgX12 LYS 25 HA -0.01 0.09 0.21 -0.75 4.32 3.86 2ofgX12 LYS 25 HB2 0.00 -0.05 -0.23 -0.04 1.87 1.55 2ofgX12 LYS 25 HB3 -0.00 0.13 0.02 -0.04 1.79 1.90 2ofgX12 LYS 25 HG2 -0.04 0.05 -0.00 -0.04 1.46 1.42 2ofgX12 LYS 25 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.36 2ofgX12 LYS 25 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 2ofgX12 LYS 25 HD3 -0.01 0.09 0.07 -0.04 1.68 1.79 2ofgX12 LYS 25 HE2 -0.01 -0.12 0.12 -0.04 2.99 2.94 2ofgX12 LYS 25 HE3 -0.10 0.01 0.02 -0.04 2.99 2.88 2ofgX12 ILE 26 H 0.01 0.29 -0.46 -0.55 8.25 7.54 2ofgX12 ILE 26 HA -0.00 0.15 0.70 -0.75 4.18 4.27 2ofgX12 ILE 26 HB 0.02 -0.03 0.12 -0.04 1.89 1.96 2ofgX12 ILE 26 HG12 0.04 0.12 -0.05 -0.04 1.49 1.56 2ofgX12 ILE 26 HG13 0.04 -0.08 -0.10 -0.04 1.21 1.04 2ofgX12 ILE 26 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 2ofgX12 ILE 26 HD13 0.01 -0.00 -0.37 -0.04 0.88 0.48 2ofgX12 GLU 27 H 0.01 0.59 0.12 -0.55 8.60 8.78 2ofgX12 GLU 27 HA 0.01 0.00 0.17 -0.75 4.29 3.72 2ofgX12 GLU 27 HB2 0.01 -0.02 0.04 -0.04 2.09 2.09 2ofgX12 GLU 27 HB3 0.01 0.05 -0.03 -0.04 1.99 1.97 2ofgX12 GLU 27 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.23 2ofgX12 GLU 27 HG3 0.02 0.06 0.04 -0.04 2.34 2.41 2ofgX12 GLY 28 H 0.01 0.56 -0.08 -0.55 8.43 8.37 2ofgX12 GLY 28 HA2 0.00 0.04 0.40 -0.51 4.01 3.94 2ofgX12 GLY 28 HA3 0.00 0.05 0.26 -0.51 4.01 3.82 2ofgX12 SER 29 H 0.00 0.40 -0.59 -0.55 8.46 7.72 2ofgX12 SER 29 HA -0.00 0.16 0.78 -0.75 4.49 4.67 2ofgX12 SER 29 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 2ofgX12 SER 29 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 2ofgX12 LEU 30 H 0.00 0.35 -0.00 -0.55 8.37 8.18 2ofgX12 LEU 30 HA 0.00 0.02 0.20 -0.75 4.35 3.82 2ofgX12 LEU 30 HB2 0.01 0.07 -0.03 -0.04 1.64 1.65 2ofgX12 LEU 30 HB3 0.02 -0.02 -0.09 -0.04 1.64 1.51 2ofgX12 LEU 30 HG 0.01 0.13 -0.15 -0.04 1.64 1.58 2ofgX12 LEU 30 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 2ofgX12 LEU 30 HD23 -0.01 -0.03 -0.14 -0.04 0.89 0.67 2ofgX12 GLU 31 H 0.01 0.31 -0.27 -0.55 8.60 8.10 2ofgX12 GLU 31 HA 0.01 0.09 0.31 -0.75 4.29 3.94 2ofgX12 GLU 31 HB2 0.01 -0.04 0.00 -0.04 2.09 2.03 2ofgX12 GLU 31 HB3 0.01 -0.00 0.00 -0.04 1.99 1.96 2ofgX12 GLU 31 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 2ofgX12 GLU 31 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 2ofgX12 ARG 32 H 0.00 0.27 -0.41 -0.55 8.46 7.77 2ofgX12 ARG 32 HA 0.00 0.13 0.78 -0.75 4.34 4.50 2ofgX12 ARG 32 HB2 -0.00 0.07 0.09 -0.04 1.90 2.02 2ofgX12 ARG 32 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.79 2ofgX12 ARG 32 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 2ofgX12 ARG 32 HG3 0.00 -0.00 0.07 -0.04 1.67 1.70 2ofgX12 ARG 32 HD2 0.00 0.05 -0.38 -0.04 3.22 2.85 2ofgX12 ARG 32 HD3 0.00 0.04 -0.08 -0.04 3.22 3.14 2ofgX12 LEU 33 H 0.00 0.18 -0.42 -0.55 8.37 7.59 2ofgX12 LEU 33 HA -0.00 0.06 0.57 -0.75 4.35 4.23 2ofgX12 LEU 33 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 2ofgX12 LEU 33 HB3 -0.01 -0.18 0.15 -0.04 1.64 1.57 2ofgX12 LEU 33 HG -0.01 0.05 -0.48 -0.04 1.64 1.16 2ofgX12 LEU 33 HD13 -0.02 -0.06 -0.03 -0.04 0.93 0.78 2ofgX12 LEU 33 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.70 2ofgX12 LYS 34 H 0.00 0.10 0.10 -0.55 8.42 8.06 2ofgX12 LYS 34 HA 0.01 0.19 0.76 -0.75 4.32 4.53 2ofgX12 LYS 34 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 2ofgX12 LYS 34 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 2ofgX12 LYS 34 HG2 0.00 0.01 -0.43 -0.04 1.46 1.00 2ofgX12 LYS 34 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 2ofgX12 LYS 34 HD2 0.01 -0.09 0.00 -0.04 1.69 1.56 2ofgX12 LYS 34 HD3 0.01 0.18 0.05 -0.04 1.68 1.88 2ofgX12 LYS 34 HE2 0.00 -0.08 -0.04 -0.04 2.99 2.83 2ofgX12 LYS 34 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 2ofgX12 GLY 35 H 0.02 0.19 0.15 -0.55 8.43 8.24 2ofgX12 GLY 35 HA2 0.04 0.06 0.40 -0.51 4.01 4.00 2ofgX12 GLY 35 HA3 0.04 0.04 0.59 -0.51 4.01 4.18 2ofgX12 VAL 36 H 0.04 0.28 -0.09 -0.55 8.24 7.92 2ofgX12 VAL 36 HA 0.10 0.03 0.77 -0.75 4.13 4.27 2ofgX12 VAL 36 HB 0.03 0.13 -0.26 -0.04 2.12 1.99 2ofgX12 VAL 36 HG13 0.06 0.02 -0.18 -0.04 0.97 0.82 2ofgX12 VAL 36 HG23 0.05 0.01 -0.29 -0.04 0.95 0.69 2ofgX12 ALA 37 H 0.05 0.34 0.21 -0.55 8.40 8.45 2ofgX12 ALA 37 HA 0.02 0.21 0.73 -0.75 4.34 4.55 2ofgX12 ALA 37 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 2ofgX12 GLU 38 H 0.03 0.27 0.29 -0.55 8.60 8.65 2ofgX12 GLU 38 HA 0.02 0.19 0.81 -0.75 4.29 4.55 2ofgX12 GLU 38 HB2 0.01 -0.06 -0.02 -0.04 2.09 1.97 2ofgX12 GLU 38 HB3 0.01 0.02 0.01 -0.04 1.99 2.00 2ofgX12 GLU 38 HG2 0.01 0.08 -0.05 -0.04 2.34 2.33 2ofgX12 GLU 38 HG3 0.01 -0.06 -0.48 -0.04 2.34 1.77 2ofgX12 ALA 39 H 0.02 0.34 0.23 -0.55 8.40 8.44 2ofgX12 ALA 39 HA 0.04 0.06 0.61 -0.75 4.34 4.29 2ofgX12 ALA 39 HB3 0.03 0.02 -0.00 -0.04 1.41 1.42 2ofgX12 SER 40 H 0.03 0.79 0.33 -0.55 8.46 9.06 2ofgX12 SER 40 HA 0.02 -0.01 0.40 -0.75 4.49 4.14 2ofgX12 SER 40 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.85 2ofgX12 SER 40 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 2ofgX12 VAL 41 H 0.02 0.13 0.15 -0.55 8.24 7.99 2ofgX12 VAL 41 HA 0.02 0.12 0.82 -0.75 4.13 4.33 2ofgX12 VAL 41 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 2ofgX12 VAL 41 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 2ofgX12 VAL 41 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 2ofgX12 THR 42 H 0.01 0.66 0.36 -0.55 8.28 8.76 2ofgX12 THR 42 HA 0.01 0.09 0.84 -0.75 4.39 4.58 2ofgX12 THR 42 HB 0.01 0.18 0.21 -0.04 4.32 4.68 2ofgX12 THR 42 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.08 2ofgX12 VAL 43 H 0.01 0.28 0.04 -0.55 8.24 8.01 2ofgX12 VAL 43 HA 0.00 0.03 0.52 -0.75 4.13 3.93 2ofgX12 VAL 43 HB 0.01 0.07 0.15 -0.04 2.12 2.30 2ofgX12 VAL 43 HG13 -0.00 -0.01 0.08 -0.04 0.97 1.01 2ofgX12 VAL 43 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 2ofgX12 ALA 44 H 0.00 0.08 -0.14 -0.55 8.40 7.79 2ofgX12 ALA 44 HA -0.00 0.11 0.36 -0.75 4.34 4.05 2ofgX12 ALA 44 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2ofgX12 THR 45 H -0.00 0.07 -0.73 -0.55 8.28 7.07 2ofgX12 THR 45 HA -0.01 0.12 0.26 -0.75 4.39 4.01 2ofgX12 THR 45 HB 0.00 -0.02 -0.01 -0.04 4.32 4.26 2ofgX12 THR 45 HG23 -0.00 0.01 0.11 -0.04 1.22 1.30 2ofgX12 GLY 46 H -0.01 0.23 0.11 -0.55 8.43 8.22 2ofgX12 GLY 46 HA2 -0.01 -0.09 0.45 -0.51 4.01 3.85 2ofgX12 GLY 46 HA3 -0.02 0.14 0.54 -0.51 4.01 4.17 2ofgX12 ARG 47 H 0.00 0.42 0.06 -0.55 8.46 8.39 2ofgX12 ARG 47 HA 0.01 0.29 1.03 -0.75 4.34 4.91 2ofgX12 ARG 47 HB2 0.00 0.21 -0.46 -0.04 1.90 1.61 2ofgX12 ARG 47 HB3 0.01 -0.10 -0.06 -0.04 1.80 1.60 2ofgX12 ARG 47 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 2ofgX12 ARG 47 HG3 0.01 0.08 0.00 -0.04 1.67 1.72 2ofgX12 ARG 47 HD2 0.01 -0.07 -0.08 -0.04 3.22 3.04 2ofgX12 ARG 47 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2ofgX12 LEU 48 H 0.02 0.70 0.36 -0.55 8.37 8.90 2ofgX12 LEU 48 HA 0.02 0.07 1.08 -0.75 4.35 4.77 2ofgX12 LEU 48 HB2 0.03 0.01 -0.12 -0.04 1.64 1.52 2ofgX12 LEU 48 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 2ofgX12 LEU 48 HG 0.02 0.08 -0.23 -0.04 1.64 1.47 2ofgX12 LEU 48 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 2ofgX12 LEU 48 HD23 0.02 -0.02 -0.34 -0.04 0.89 0.51 2ofgX12 THR 49 H 0.03 0.73 0.44 -0.55 8.28 8.93 2ofgX12 THR 49 HA 0.04 0.21 1.03 -0.75 4.39 4.92 2ofgX12 THR 49 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 2ofgX12 THR 49 HG23 0.02 0.01 -0.02 -0.04 1.22 1.18 2ofgX12 VAL 50 H 0.07 0.83 0.43 -0.55 8.24 9.02 2ofgX12 VAL 50 HA 0.07 0.02 0.87 -0.75 4.13 4.34 2ofgX12 VAL 50 HB 0.22 0.07 -0.04 -0.04 2.12 2.34 2ofgX12 VAL 50 HG13 0.06 -0.03 -0.16 -0.04 0.97 0.80 2ofgX12 VAL 50 HG23 0.22 -0.01 -0.09 -0.04 0.95 1.03 2ofgX12 THR 51 H 0.06 0.67 0.27 -0.55 8.28 8.73 2ofgX12 THR 51 HA -0.10 0.41 0.86 -0.75 4.39 4.80 2ofgX12 THR 51 HB -0.01 -0.05 -0.05 -0.04 4.32 4.16 2ofgX12 THR 51 HG23 -0.00 -0.06 -0.07 -0.04 1.22 1.04 2ofgX12 TYR 52 H -0.35 0.79 0.29 -0.55 8.29 8.47 2ofgX12 TYR 52 HA 0.00 0.02 0.94 -0.75 4.56 4.77 2ofgX12 TYR 52 HB2 0.00 0.24 0.10 -0.04 3.06 3.36 2ofgX12 TYR 52 HB3 0.00 -0.04 -0.21 -0.04 2.98 2.70 2ofgX12 TYR 52 HD2 0.00 0.05 -0.31 -0.04 7.15 6.86 2ofgX12 TYR 52 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.72 2ofgX12 ASP 53 H 0.16 0.65 0.17 -0.55 8.40 8.83 2ofgX12 ASP 53 HA 0.02 0.07 0.86 -0.75 4.63 4.83 2ofgX12 ASP 53 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 2ofgX12 ASP 53 HB3 0.05 -0.15 0.22 -0.04 2.70 2.77 2ofgX12 PRO 54 HA 0.10 0.19 0.59 -0.51 4.44 4.80 2ofgX12 PRO 54 HB2 0.05 -0.04 0.14 -0.04 2.28 2.39 2ofgX12 PRO 54 HB3 0.11 0.03 0.14 -0.04 2.02 2.25 2ofgX12 PRO 54 HG2 0.02 0.04 0.02 -0.04 2.03 2.08 2ofgX12 PRO 54 HG3 0.03 0.04 0.09 -0.04 2.03 2.14 2ofgX12 PRO 54 HD2 0.00 0.08 0.33 -0.04 3.68 4.05 2ofgX12 PRO 54 HD3 0.03 0.20 0.25 -0.04 3.65 4.09 2ofgX12 LYS 55 H 0.03 0.13 0.05 -0.55 8.42 8.08 2ofgX12 LYS 55 HA 0.02 0.00 0.34 -0.75 4.32 3.92 2ofgX12 LYS 55 HB2 0.02 0.16 0.18 -0.04 1.87 2.18 2ofgX12 LYS 55 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 2ofgX12 LYS 55 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2ofgX12 LYS 55 HG3 0.02 -0.14 -0.34 -0.04 1.46 0.96 2ofgX12 LYS 55 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2ofgX12 LYS 55 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 2ofgX12 LYS 55 HE2 0.02 -0.11 -0.22 -0.04 2.99 2.64 2ofgX12 LYS 55 HE3 0.02 0.21 -0.02 -0.04 2.99 3.15 2ofgX12 GLN 56 H 0.04 0.23 -1.31 -0.55 8.47 6.88 2ofgX12 GLN 56 HA 0.02 0.11 0.74 -0.75 4.36 4.47 2ofgX12 GLN 56 HB2 0.04 0.26 0.26 -0.04 2.15 2.66 2ofgX12 GLN 56 HB3 0.02 -0.09 0.02 -0.04 2.02 1.93 2ofgX12 GLN 56 HG2 0.02 0.00 -0.00 -0.04 2.40 2.38 2ofgX12 GLN 56 HG3 0.02 0.05 -0.11 -0.04 2.39 2.31 2ofgX12 GLN 56 HE21 0.02 0.11 0.04 -0.04 6.97 7.10 2ofgX12 GLN 56 HE22 0.02 -0.03 0.04 -0.04 7.69 7.68 2ofgX12 VAL 57 H 0.05 0.79 0.37 -0.55 8.24 8.91 2ofgX12 VAL 57 HA -0.00 0.03 0.61 -0.75 4.13 4.01 2ofgX12 VAL 57 HB -0.01 0.15 -0.00 -0.04 2.12 2.21 2ofgX12 VAL 57 HG13 -0.03 -0.11 0.02 -0.04 0.97 0.81 2ofgX12 VAL 57 HG23 0.00 0.03 -0.39 -0.04 0.95 0.55 2ofgX12 SER 58 H -0.09 -0.01 -0.01 -0.55 8.46 7.80 2ofgX12 SER 58 HA -0.60 0.21 0.47 -0.75 4.49 3.80 2ofgX12 SER 58 HB2 0.05 0.18 -0.27 -0.04 3.95 3.86 2ofgX12 SER 58 HB3 -0.06 -0.14 0.06 -0.04 3.93 3.75 2ofgX12 GLU 59 H -0.14 0.20 0.13 -0.55 8.60 8.24 2ofgX12 GLU 59 HA -0.21 0.16 0.32 -0.75 4.29 3.81 2ofgX12 GLU 59 HB2 -0.06 0.01 0.09 -0.04 2.09 2.10 2ofgX12 GLU 59 HB3 -0.06 0.04 0.04 -0.04 1.99 1.97 2ofgX12 GLU 59 HG2 -0.03 0.06 0.01 -0.04 2.34 2.35 2ofgX12 GLU 59 HG3 -0.08 0.06 -0.01 -0.04 2.34 2.27 2ofgX12 ILE 60 H -0.08 0.10 0.04 -0.55 8.25 7.76 2ofgX12 ILE 60 HA -0.04 0.08 0.38 -0.75 4.18 3.85 2ofgX12 ILE 60 HB -0.03 0.09 0.00 -0.04 1.89 1.91 2ofgX12 ILE 60 HG12 -0.05 -0.11 0.06 -0.04 1.49 1.35 2ofgX12 ILE 60 HG13 -0.05 0.00 -0.08 -0.04 1.21 1.05 2ofgX12 ILE 60 HG23 -0.03 0.03 0.04 -0.04 0.93 0.92 2ofgX12 ILE 60 HD13 -0.02 0.05 -0.01 -0.04 0.88 0.86 2ofgX12 THR 61 H -0.11 0.04 -0.57 -0.55 8.28 7.09 2ofgX12 THR 61 HA -0.04 0.09 0.36 -0.75 4.39 4.04 2ofgX12 THR 61 HB -0.09 0.05 -0.06 -0.04 4.32 4.18 2ofgX12 THR 61 HG23 -0.03 0.05 -0.01 -0.04 1.22 1.20 2ofgX12 ILE 62 H -0.11 0.26 -0.08 -0.55 8.25 7.77 2ofgX12 ILE 62 HA -0.03 0.10 0.67 -0.75 4.18 4.17 2ofgX12 ILE 62 HB -0.03 0.03 -0.06 -0.04 1.89 1.79 2ofgX12 ILE 62 HG12 -0.03 -0.01 -0.08 -0.04 1.49 1.33 2ofgX12 ILE 62 HG13 -0.07 -0.01 -0.07 -0.04 1.21 1.01 2ofgX12 ILE 62 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2ofgX12 ILE 62 HD13 -0.19 0.02 0.04 -0.04 0.88 0.70 2ofgX12 GLN 63 H -0.05 0.42 -0.22 -0.55 8.47 8.07 2ofgX12 GLN 63 HA -0.01 0.01 0.34 -0.75 4.36 3.95 2ofgX12 GLN 63 HB2 -0.03 0.06 -0.04 -0.04 2.15 2.09 2ofgX12 GLN 63 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2ofgX12 GLN 63 HG2 -0.01 0.02 -0.05 -0.04 2.40 2.31 2ofgX12 GLN 63 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 2ofgX12 GLN 63 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 2ofgX12 GLN 63 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2ofgX12 GLU 64 H -0.03 0.68 -0.13 -0.55 8.60 8.57 2ofgX12 GLU 64 HA -0.02 0.02 0.40 -0.75 4.29 3.93 2ofgX12 GLU 64 HB2 -0.03 0.22 0.13 -0.04 2.09 2.37 2ofgX12 GLU 64 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.92 2ofgX12 GLU 64 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.29 2ofgX12 GLU 64 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 2ofgX12 ARG 65 H -0.02 0.24 -0.27 -0.55 8.46 7.86 2ofgX12 ARG 65 HA -0.04 0.14 0.39 -0.75 4.34 4.09 2ofgX12 ARG 65 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2ofgX12 ARG 65 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 2ofgX12 ARG 65 HG2 -0.02 0.11 0.17 -0.04 1.67 1.89 2ofgX12 ARG 65 HG3 -0.04 0.01 0.12 -0.04 1.67 1.72 2ofgX12 ARG 65 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2ofgX12 ARG 65 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 2ofgX12 ILE 66 H -0.01 0.43 -0.10 -0.55 8.25 8.02 2ofgX12 ILE 66 HA 0.00 0.05 0.63 -0.75 4.18 4.10 2ofgX12 ILE 66 HB 0.02 0.06 -0.03 -0.04 1.89 1.90 2ofgX12 ILE 66 HG12 0.06 -0.06 -0.10 -0.04 1.49 1.34 2ofgX12 ILE 66 HG13 0.02 0.09 -0.02 -0.04 1.21 1.25 2ofgX12 ILE 66 HG23 0.11 0.03 -0.43 -0.04 0.93 0.60 2ofgX12 ILE 66 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.69 2ofgX12 ALA 67 H -0.01 0.68 -0.08 -0.55 8.40 8.44 2ofgX12 ALA 67 HA 0.00 0.09 0.36 -0.75 4.34 4.04 2ofgX12 ALA 67 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 2ofgX12 ALA 68 H -0.05 0.49 -0.14 -0.55 8.40 8.15 2ofgX12 ALA 68 HA -0.05 0.02 0.48 -0.75 4.34 4.03 2ofgX12 ALA 68 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2ofgX12 LEU 69 H -0.17 0.30 -0.67 -0.55 8.37 7.28 2ofgX12 LEU 69 HA -0.27 0.13 0.74 -0.75 4.35 4.21 2ofgX12 LEU 69 HB2 -0.78 0.08 0.07 -0.04 1.64 0.96 2ofgX12 LEU 69 HB3 -1.08 -0.08 0.11 -0.04 1.64 0.54 2ofgX12 LEU 69 HG -0.20 0.16 -0.17 -0.04 1.64 1.39 2ofgX12 LEU 69 HD13 -0.18 -0.04 -0.05 -0.04 0.93 0.62 2ofgX12 LEU 69 HD23 -0.17 0.02 -0.04 -0.04 0.89 0.66 2ofgX12 GLY 70 H -0.10 0.48 -0.09 -0.55 8.43 8.17 2ofgX12 GLY 70 HA2 0.01 0.04 0.36 -0.51 4.01 3.92 2ofgX12 GLY 70 HA3 0.04 0.06 0.64 -0.51 4.01 4.23 2ofgX12 TYR 71 H 0.04 0.25 -0.06 -0.55 8.29 7.97 2ofgX12 TYR 71 HA -0.00 0.16 0.56 -0.75 4.56 4.53 2ofgX12 TYR 71 HB2 -0.00 0.09 0.00 -0.04 3.06 3.11 2ofgX12 TYR 71 HB3 -0.00 0.00 0.04 -0.04 2.98 2.97 2ofgX12 TYR 71 HD2 -0.00 -0.02 -0.33 -0.04 7.15 6.75 2ofgX12 TYR 71 HE2 -0.00 -0.11 -0.18 -0.04 6.85 6.52 2ofgX12 THR 72 H 0.07 0.51 0.31 -0.55 8.28 8.62 2ofgX12 THR 72 HA 0.04 0.14 0.69 -0.75 4.39 4.50 2ofgX12 THR 72 HB -0.00 -0.10 0.13 -0.04 4.32 4.31 2ofgX12 THR 72 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 2ofgX12 LEU 73 H 0.02 0.29 0.21 -0.55 8.37 8.34 2ofgX12 LEU 73 HA 0.02 0.31 0.66 -0.75 4.35 4.58 2ofgX12 LEU 73 HB2 0.01 0.02 0.02 -0.04 1.64 1.66 2ofgX12 LEU 73 HB3 0.02 0.01 -0.14 -0.04 1.64 1.49 2ofgX12 LEU 73 HG 0.00 -0.01 -0.04 -0.04 1.64 1.55 2ofgX12 LEU 73 HD13 -0.01 -0.03 -0.27 -0.04 0.93 0.58 2ofgX12 LEU 73 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.60 2ofgX12 ALA 74 H 0.01 0.60 0.21 -0.55 8.40 8.67 2ofgX12 ALA 74 HA 0.01 0.04 0.52 -0.75 4.34 4.15 2ofgX12 ALA 74 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 2ofgX12 GLU 75 H 0.01 0.11 0.04 -0.55 8.60 8.22 2ofgX12 GLU 75 HA 0.03 0.30 0.91 -0.75 4.29 4.77 2ofgX12 GLU 75 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 2ofgX12 GLU 75 HB3 0.03 -0.04 -0.10 -0.04 1.99 1.83 2ofgX12 GLU 75 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2ofgX12 GLU 75 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 2ofgX12 PRO 76 HA 0.02 0.04 -0.05 -0.51 4.44 3.94 2ofgX12 PRO 76 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 2ofgX12 PRO 76 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2ofgX12 PRO 76 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 2ofgX12 PRO 76 HG3 0.01 0.04 0.01 -0.04 2.03 2.04 2ofgX12 PRO 76 HD2 0.02 0.26 -0.10 -0.04 3.68 3.81 2ofgX12 PRO 76 HD3 0.01 -0.05 -0.26 -0.04 3.65 3.32