============================================================================= 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 7.444 -5.724 1.106 -99.200 -91.000 TYR 66 0.840 -7.227 6.395 -6.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX4 PRO 6 HA 0.00 -0.04 0.18 -0.51 4.44 4.08 2ofgX4 PRO 6 HB2 0.00 -0.02 -0.06 -0.04 2.28 2.17 2ofgX4 PRO 6 HB3 0.00 -0.00 0.04 -0.04 2.02 2.01 2ofgX4 PRO 6 HG2 0.01 -0.10 0.07 -0.04 2.03 1.97 2ofgX4 PRO 6 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2ofgX4 PRO 6 HD2 0.01 0.01 0.06 -0.04 3.68 3.72 2ofgX4 PRO 6 HD3 0.01 -0.00 0.04 -0.04 3.65 3.65 2ofgX4 LEU 7 H 0.02 0.11 0.07 -0.55 8.37 8.02 2ofgX4 LEU 7 HA 0.03 0.19 0.92 -0.75 4.35 4.74 2ofgX4 LEU 7 HB2 0.08 0.00 -0.31 -0.04 1.64 1.37 2ofgX4 LEU 7 HB3 0.05 -0.08 -0.23 -0.04 1.64 1.33 2ofgX4 LEU 7 HG 0.02 -0.03 0.01 -0.04 1.64 1.60 2ofgX4 LEU 7 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 2ofgX4 LEU 7 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.76 2ofgX4 LYS 8 H 0.14 0.54 0.28 -0.55 8.42 8.83 2ofgX4 LYS 8 HA 0.08 0.12 0.84 -0.75 4.32 4.60 2ofgX4 LYS 8 HB2 0.23 -0.03 0.07 -0.04 1.87 2.10 2ofgX4 LYS 8 HB3 0.19 0.17 -0.05 -0.04 1.79 2.06 2ofgX4 LYS 8 HG2 0.05 0.03 -0.07 -0.04 1.46 1.44 2ofgX4 LYS 8 HG3 0.03 0.05 -0.07 -0.04 1.46 1.42 2ofgX4 LYS 8 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 2ofgX4 LYS 8 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.65 2ofgX4 LYS 8 HE2 0.09 0.15 0.06 -0.04 2.99 3.25 2ofgX4 LYS 8 HE3 0.04 -0.02 0.04 -0.04 2.99 3.01 2ofgX4 THR 9 H 0.06 0.15 0.21 -0.55 8.28 8.14 2ofgX4 THR 9 HA -0.03 0.33 1.05 -0.75 4.39 4.99 2ofgX4 THR 9 HB -0.00 -0.02 0.12 -0.04 4.32 4.38 2ofgX4 THR 9 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 2ofgX4 GLN 10 H -0.15 0.63 0.44 -0.55 8.47 8.84 2ofgX4 GLN 10 HA -0.05 0.12 0.32 -0.75 4.36 3.99 2ofgX4 GLN 10 HB2 -0.20 0.04 -0.13 -0.04 2.15 1.82 2ofgX4 GLN 10 HB3 -0.46 -0.08 -0.06 -0.04 2.02 1.38 2ofgX4 GLN 10 HG2 -0.00 -0.09 -0.01 -0.04 2.40 2.26 2ofgX4 GLN 10 HG3 -0.04 0.00 0.18 -0.04 2.39 2.49 2ofgX4 GLN 10 HE21 0.02 0.29 0.06 -0.04 6.97 7.30 2ofgX4 GLN 10 HE22 0.05 -0.05 0.05 -0.04 7.69 7.70 2ofgX4 GLN 11 H -0.07 0.34 0.25 -0.55 8.47 8.44 2ofgX4 GLN 11 HA -0.09 0.07 0.83 -0.75 4.36 4.41 2ofgX4 GLN 11 HB2 -0.04 0.16 0.24 -0.04 2.15 2.47 2ofgX4 GLN 11 HB3 -0.05 -0.04 0.17 -0.04 2.02 2.06 2ofgX4 GLN 11 HG2 -0.03 -0.06 0.01 -0.04 2.40 2.28 2ofgX4 GLN 11 HG3 -0.03 0.01 0.02 -0.04 2.39 2.34 2ofgX4 GLN 11 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2ofgX4 GLN 11 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61 2ofgX4 MET 12 H -0.06 0.45 0.32 -0.55 8.47 8.64 2ofgX4 MET 12 HA -0.03 0.21 0.96 -0.75 4.52 4.90 2ofgX4 MET 12 HB2 -0.04 -0.11 -0.04 -0.04 2.15 1.92 2ofgX4 MET 12 HB3 -0.02 0.13 0.02 -0.04 2.03 2.11 2ofgX4 MET 12 HG2 -0.03 -0.02 -0.14 -0.04 2.63 2.39 2ofgX4 MET 12 HG3 -0.04 0.02 -0.11 -0.04 2.56 2.39 2ofgX4 MET 12 HE3 -0.17 0.02 -0.39 -0.04 2.10 1.52 2ofgX4 GLN 13 H -0.01 0.66 0.45 -0.55 8.47 9.02 2ofgX4 GLN 13 HA -0.02 0.32 0.97 -0.75 4.36 4.89 2ofgX4 GLN 13 HB2 -0.00 -0.08 0.14 -0.04 2.15 2.16 2ofgX4 GLN 13 HB3 -0.01 0.06 0.12 -0.04 2.02 2.16 2ofgX4 GLN 13 HG2 -0.01 0.12 0.12 -0.04 2.40 2.59 2ofgX4 GLN 13 HG3 -0.01 -0.06 -0.13 -0.04 2.39 2.14 2ofgX4 GLN 13 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.84 2ofgX4 GLN 13 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 2ofgX4 VAL 14 H -0.02 0.89 0.32 -0.55 8.24 8.88 2ofgX4 VAL 14 HA -0.00 0.16 0.89 -0.75 4.13 4.42 2ofgX4 VAL 14 HB -0.05 -0.06 -0.30 -0.04 2.12 1.67 2ofgX4 VAL 14 HG13 -0.08 -0.08 -0.21 -0.04 0.97 0.56 2ofgX4 VAL 14 HG23 -0.04 0.01 -0.49 -0.04 0.95 0.39 2ofgX4 GLY 15 H 0.03 0.62 0.15 -0.55 8.43 8.69 2ofgX4 GLY 15 HA2 0.03 0.18 0.51 -0.51 4.01 4.21 2ofgX4 GLY 15 HA3 0.06 -0.01 0.29 -0.51 4.01 3.84 2ofgX4 GLY 16 H -0.06 0.07 -0.36 -0.55 8.43 7.54 2ofgX4 GLY 16 HA2 -0.02 0.16 0.37 -0.51 4.01 4.00 2ofgX4 GLY 16 HA3 0.03 0.01 0.45 -0.51 4.01 3.98 2ofgX4 MET 17 H -1.91 0.19 0.06 -0.55 8.47 6.26 2ofgX4 MET 17 HA -0.94 0.08 0.17 -0.75 4.52 3.07 2ofgX4 MET 17 HB2 -0.24 0.11 -0.33 -0.04 2.15 1.65 2ofgX4 MET 17 HB3 -0.20 -0.05 0.08 -0.04 2.03 1.82 2ofgX4 MET 17 HG2 -0.22 0.02 -0.14 -0.04 2.63 2.24 2ofgX4 MET 17 HG3 -0.13 0.02 -0.13 -0.04 2.56 2.28 2ofgX4 MET 17 HE3 -0.04 0.03 -0.12 -0.04 2.10 1.94 2ofgX4 ASP 18 H -0.36 0.11 -0.14 -0.55 8.40 7.47 2ofgX4 ASP 18 HA 0.03 0.12 0.27 -0.75 4.63 4.29 2ofgX4 ASP 18 HB2 0.08 0.12 -0.20 -0.04 2.71 2.68 2ofgX4 ASP 18 HB3 -0.03 0.00 0.11 -0.04 2.70 2.75 2ofgX4 CYS 19 H -0.02 -0.16 0.19 -0.55 8.50 7.96 2ofgX4 CYS 19 HA -0.04 0.13 0.52 -0.75 4.58 4.44 2ofgX4 CYS 19 HB2 -0.00 -0.07 -0.06 -0.04 2.97 2.79 2ofgX4 CYS 19 HB3 -0.01 0.05 0.00 -0.04 2.97 2.97 2ofgX4 THR 20 H -0.01 -0.08 0.22 -0.55 8.28 7.87 2ofgX4 THR 20 HA -0.01 0.23 0.87 -0.75 4.39 4.72 2ofgX4 THR 20 HB -0.00 0.08 0.07 -0.04 4.32 4.42 2ofgX4 THR 20 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 2ofgX4 SER 21 H 0.01 0.08 0.22 -0.55 8.46 8.22 2ofgX4 SER 21 HA 0.01 0.13 0.12 -0.75 4.49 4.00 2ofgX4 SER 21 HB2 0.04 0.04 0.04 -0.04 3.95 4.03 2ofgX4 SER 21 HB3 0.02 0.12 0.17 -0.04 3.93 4.19 2ofgX4 CYS 22 H -0.00 0.38 0.04 -0.55 8.50 8.38 2ofgX4 CYS 22 HA 0.03 0.21 0.74 -0.75 4.58 4.81 2ofgX4 CYS 22 HB2 -0.02 -0.00 -0.23 -0.04 2.97 2.68 2ofgX4 CYS 22 HB3 0.04 0.06 -0.15 -0.04 2.97 2.87 2ofgX4 LYS 23 H -0.05 0.23 0.00 -0.55 8.42 8.05 2ofgX4 LYS 23 HA -0.05 0.08 0.50 -0.75 4.32 4.10 2ofgX4 LYS 23 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.88 2ofgX4 LYS 23 HB3 -0.07 0.11 0.09 -0.04 1.79 1.89 2ofgX4 LYS 23 HG2 -0.04 0.15 -0.07 -0.04 1.46 1.45 2ofgX4 LYS 23 HG3 -0.03 -0.13 -0.06 -0.04 1.46 1.20 2ofgX4 LYS 23 HD2 -0.02 0.03 0.16 -0.04 1.69 1.82 2ofgX4 LYS 23 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 2ofgX4 LYS 23 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.98 2ofgX4 LYS 23 HE3 -0.03 -0.06 0.05 -0.04 2.99 2.92 2ofgX4 LEU 24 H -0.01 0.34 -0.03 -0.55 8.37 8.12 2ofgX4 LEU 24 HA -0.01 0.02 0.26 -0.75 4.35 3.86 2ofgX4 LEU 24 HB2 -0.00 0.04 0.02 -0.04 1.64 1.66 2ofgX4 LEU 24 HB3 -0.01 0.03 0.11 -0.04 1.64 1.73 2ofgX4 LEU 24 HG 0.00 -0.17 -0.15 -0.04 1.64 1.29 2ofgX4 LEU 24 HD13 0.01 0.04 -0.32 -0.04 0.93 0.62 2ofgX4 LEU 24 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 2ofgX4 LYS 25 H 0.00 0.06 -0.67 -0.55 8.42 7.26 2ofgX4 LYS 25 HA 0.01 0.09 0.32 -0.75 4.32 3.98 2ofgX4 LYS 25 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.76 2ofgX4 LYS 25 HB3 0.03 0.09 0.10 -0.04 1.79 1.97 2ofgX4 LYS 25 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 2ofgX4 LYS 25 HG3 0.02 -0.02 0.01 -0.04 1.46 1.42 2ofgX4 LYS 25 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 2ofgX4 LYS 25 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 2ofgX4 LYS 25 HE2 0.05 -0.11 0.25 -0.04 2.99 3.13 2ofgX4 LYS 25 HE3 0.05 0.00 0.05 -0.04 2.99 3.05 2ofgX4 ILE 26 H -0.00 0.43 -0.13 -0.55 8.25 8.00 2ofgX4 ILE 26 HA 0.01 0.10 0.61 -0.75 4.18 4.14 2ofgX4 ILE 26 HB -0.02 0.05 0.19 -0.04 1.89 2.07 2ofgX4 ILE 26 HG12 -0.00 0.15 -0.07 -0.04 1.49 1.53 2ofgX4 ILE 26 HG13 -0.02 -0.09 -0.09 -0.04 1.21 0.97 2ofgX4 ILE 26 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.70 2ofgX4 ILE 26 HD13 0.03 0.00 -0.25 -0.04 0.88 0.62 2ofgX4 GLU 27 H -0.01 0.62 0.06 -0.55 8.60 8.72 2ofgX4 GLU 27 HA -0.01 -0.01 0.16 -0.75 4.29 3.68 2ofgX4 GLU 27 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2ofgX4 GLU 27 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 2ofgX4 GLU 27 HG2 -0.02 -0.04 -0.11 -0.04 2.34 2.13 2ofgX4 GLU 27 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 2ofgX4 GLY 28 H -0.00 0.46 -0.04 -0.55 8.43 8.29 2ofgX4 GLY 28 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 2ofgX4 GLY 28 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 2ofgX4 SER 29 H 0.00 0.28 -0.88 -0.55 8.46 7.31 2ofgX4 SER 29 HA 0.01 0.11 0.79 -0.75 4.49 4.64 2ofgX4 SER 29 HB2 0.01 0.09 0.21 -0.04 3.95 4.22 2ofgX4 SER 29 HB3 0.01 -0.10 -0.01 -0.04 3.93 3.79 2ofgX4 LEU 30 H 0.01 0.57 0.08 -0.55 8.37 8.49 2ofgX4 LEU 30 HA 0.02 -0.01 0.17 -0.75 4.35 3.77 2ofgX4 LEU 30 HB2 0.02 -0.07 -0.13 -0.04 1.64 1.42 2ofgX4 LEU 30 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 2ofgX4 LEU 30 HG 0.00 0.24 0.02 -0.04 1.64 1.86 2ofgX4 LEU 30 HD13 0.00 0.01 -0.49 -0.04 0.93 0.41 2ofgX4 LEU 30 HD23 -0.01 -0.04 -0.21 -0.04 0.89 0.59 2ofgX4 GLU 31 H 0.01 0.34 -0.27 -0.55 8.60 8.13 2ofgX4 GLU 31 HA 0.01 0.21 0.38 -0.75 4.29 4.14 2ofgX4 GLU 31 HB2 0.01 -0.01 -0.04 -0.04 2.09 2.01 2ofgX4 GLU 31 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 2ofgX4 GLU 31 HG2 0.00 0.05 0.11 -0.04 2.34 2.47 2ofgX4 GLU 31 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 2ofgX4 ARG 32 H 0.01 0.36 -0.28 -0.55 8.46 7.99 2ofgX4 ARG 32 HA 0.01 0.10 0.76 -0.75 4.34 4.46 2ofgX4 ARG 32 HB2 0.01 0.15 0.12 -0.04 1.90 2.13 2ofgX4 ARG 32 HB3 0.01 -0.09 0.14 -0.04 1.80 1.82 2ofgX4 ARG 32 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 2ofgX4 ARG 32 HG3 0.01 -0.02 -0.17 -0.04 1.67 1.44 2ofgX4 ARG 32 HD2 0.01 -0.02 0.05 -0.04 3.22 3.21 2ofgX4 ARG 32 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 2ofgX4 LEU 33 H 0.01 0.23 -0.50 -0.55 8.37 7.57 2ofgX4 LEU 33 HA 0.01 0.12 0.75 -0.75 4.35 4.48 2ofgX4 LEU 33 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 2ofgX4 LEU 33 HB3 0.02 -0.18 0.11 -0.04 1.64 1.55 2ofgX4 LEU 33 HG 0.01 0.17 -0.43 -0.04 1.64 1.35 2ofgX4 LEU 33 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2ofgX4 LEU 33 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2ofgX4 LYS 34 H 0.01 0.10 0.08 -0.55 8.42 8.06 2ofgX4 LYS 34 HA 0.01 0.20 0.71 -0.75 4.32 4.49 2ofgX4 LYS 34 HB2 0.01 -0.05 0.16 -0.04 1.87 1.94 2ofgX4 LYS 34 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 2ofgX4 LYS 34 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2ofgX4 LYS 34 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.39 2ofgX4 LYS 34 HD2 0.01 -0.04 -0.11 -0.04 1.69 1.51 2ofgX4 LYS 34 HD3 0.01 0.20 -0.61 -0.04 1.68 1.24 2ofgX4 LYS 34 HE2 0.01 -0.09 -0.02 -0.04 2.99 2.84 2ofgX4 LYS 34 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2ofgX4 GLY 35 H 0.01 0.30 0.22 -0.55 8.43 8.42 2ofgX4 GLY 35 HA2 0.01 -0.00 0.41 -0.51 4.01 3.92 2ofgX4 GLY 35 HA3 0.01 0.07 0.88 -0.51 4.01 4.45 2ofgX4 VAL 36 H 0.03 0.34 0.02 -0.55 8.24 8.08 2ofgX4 VAL 36 HA 0.10 -0.16 0.54 -0.75 4.13 3.85 2ofgX4 VAL 36 HB 0.05 0.14 -0.17 -0.04 2.12 2.10 2ofgX4 VAL 36 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.81 2ofgX4 VAL 36 HG23 0.12 -0.03 -0.28 -0.04 0.95 0.71 2ofgX4 ALA 37 H 0.05 0.31 0.31 -0.55 8.40 8.52 2ofgX4 ALA 37 HA 0.02 0.29 0.90 -0.75 4.34 4.80 2ofgX4 ALA 37 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 2ofgX4 GLU 38 H 0.02 0.35 0.32 -0.55 8.60 8.75 2ofgX4 GLU 38 HA 0.00 0.19 0.79 -0.75 4.29 4.51 2ofgX4 GLU 38 HB2 0.00 -0.07 0.03 -0.04 2.09 2.01 2ofgX4 GLU 38 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.95 2ofgX4 GLU 38 HG2 0.00 0.06 -0.07 -0.04 2.34 2.29 2ofgX4 GLU 38 HG3 0.01 -0.04 -0.39 -0.04 2.34 1.88 2ofgX4 ALA 39 H -0.01 0.35 0.23 -0.55 8.40 8.42 2ofgX4 ALA 39 HA -0.04 0.02 0.42 -0.75 4.34 3.99 2ofgX4 ALA 39 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2ofgX4 SER 40 H -0.04 0.74 0.32 -0.55 8.46 8.93 2ofgX4 SER 40 HA -0.02 0.00 0.33 -0.75 4.49 4.04 2ofgX4 SER 40 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.85 2ofgX4 SER 40 HB3 -0.02 0.07 0.05 -0.04 3.93 3.98 2ofgX4 VAL 41 H -0.03 0.11 0.15 -0.55 8.24 7.92 2ofgX4 VAL 41 HA -0.04 0.09 0.59 -0.75 4.13 4.02 2ofgX4 VAL 41 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 2ofgX4 VAL 41 HG13 -0.03 -0.02 0.06 -0.04 0.97 0.95 2ofgX4 VAL 41 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.75 2ofgX4 THR 42 H -0.04 0.65 0.35 -0.55 8.28 8.70 2ofgX4 THR 42 HA -0.03 0.12 0.75 -0.75 4.39 4.48 2ofgX4 THR 42 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 2ofgX4 THR 42 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 2ofgX4 VAL 43 H -0.03 0.18 -0.05 -0.55 8.24 7.79 2ofgX4 VAL 43 HA -0.05 0.08 0.56 -0.75 4.13 3.97 2ofgX4 VAL 43 HB -0.03 0.05 0.05 -0.04 2.12 2.15 2ofgX4 VAL 43 HG13 -0.04 0.02 0.11 -0.04 0.97 1.02 2ofgX4 VAL 43 HG23 -0.04 0.04 0.04 -0.04 0.95 0.95 2ofgX4 ALA 44 H -0.04 0.21 0.17 -0.55 8.40 8.19 2ofgX4 ALA 44 HA -0.02 0.05 0.37 -0.75 4.34 3.99 2ofgX4 ALA 44 HB3 -0.02 0.05 0.00 -0.04 1.41 1.41 2ofgX4 THR 45 H -0.03 0.14 -0.83 -0.55 8.28 7.02 2ofgX4 THR 45 HA -0.01 0.16 0.65 -0.75 4.39 4.44 2ofgX4 THR 45 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 2ofgX4 THR 45 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.06 2ofgX4 GLY 46 H -0.03 -0.10 0.02 -0.55 8.43 7.77 2ofgX4 GLY 46 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.74 2ofgX4 GLY 46 HA3 -0.03 0.18 0.31 -0.51 4.01 3.96 2ofgX4 ARG 47 H -0.04 0.52 0.15 -0.55 8.46 8.53 2ofgX4 ARG 47 HA -0.03 0.10 0.62 -0.75 4.34 4.28 2ofgX4 ARG 47 HB2 -0.03 0.08 0.24 -0.04 1.90 2.15 2ofgX4 ARG 47 HB3 -0.02 0.11 0.02 -0.04 1.80 1.87 2ofgX4 ARG 47 HG2 -0.02 -0.05 -0.21 -0.04 1.67 1.35 2ofgX4 ARG 47 HG3 -0.03 -0.07 -0.11 -0.04 1.67 1.43 2ofgX4 ARG 47 HD2 -0.02 0.11 -0.07 -0.04 3.22 3.20 2ofgX4 ARG 47 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.05 2ofgX4 LEU 48 H -0.04 0.51 0.33 -0.55 8.37 8.62 2ofgX4 LEU 48 HA -0.04 0.11 0.89 -0.75 4.35 4.55 2ofgX4 LEU 48 HB2 -0.05 -0.10 -0.08 -0.04 1.64 1.36 2ofgX4 LEU 48 HB3 -0.05 0.11 -0.03 -0.04 1.64 1.62 2ofgX4 LEU 48 HG -0.04 -0.05 -0.48 -0.04 1.64 1.02 2ofgX4 LEU 48 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.68 2ofgX4 LEU 48 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 2ofgX4 THR 49 H -0.04 0.74 0.41 -0.55 8.28 8.85 2ofgX4 THR 49 HA -0.07 0.22 0.99 -0.75 4.39 4.78 2ofgX4 THR 49 HB -0.04 0.01 0.11 -0.04 4.32 4.36 2ofgX4 THR 49 HG23 -0.03 -0.00 -0.01 -0.04 1.22 1.13 2ofgX4 VAL 50 H -0.13 0.84 0.40 -0.55 8.24 8.81 2ofgX4 VAL 50 HA -0.08 0.07 0.81 -0.75 4.13 4.17 2ofgX4 VAL 50 HB -0.15 -0.04 -0.17 -0.04 2.12 1.72 2ofgX4 VAL 50 HG13 -0.56 0.00 -0.20 -0.04 0.97 0.17 2ofgX4 VAL 50 HG23 -0.09 0.01 -0.11 -0.04 0.95 0.72 2ofgX4 THR 51 H -0.04 0.65 0.11 -0.55 8.28 8.45 2ofgX4 THR 51 HA 0.01 0.38 0.78 -0.75 4.39 4.80 2ofgX4 THR 51 HB 0.02 -0.11 0.12 -0.04 4.32 4.31 2ofgX4 THR 51 HG23 0.03 0.01 -0.23 -0.04 1.22 0.99 2ofgX4 TYR 52 H 0.26 0.64 0.15 -0.55 8.29 8.79 2ofgX4 TYR 52 HA 0.00 -0.01 0.97 -0.75 4.56 4.76 2ofgX4 TYR 52 HB2 0.00 0.19 0.11 -0.04 3.06 3.32 2ofgX4 TYR 52 HB3 0.00 -0.03 -0.07 -0.04 2.98 2.83 2ofgX4 TYR 52 HD2 0.00 0.03 -0.06 -0.04 7.15 7.08 2ofgX4 TYR 52 HE2 0.00 -0.02 -0.15 -0.04 6.85 6.65 2ofgX4 ASP 53 H 0.09 0.33 0.05 -0.55 8.40 8.31 2ofgX4 ASP 53 HA 0.01 0.18 0.62 -0.75 4.63 4.68 2ofgX4 ASP 53 HB2 0.03 -0.00 -0.12 -0.04 2.71 2.58 2ofgX4 ASP 53 HB3 0.02 -0.08 -0.05 -0.04 2.70 2.55 2ofgX4 PRO 54 HA -0.14 0.07 0.33 -0.51 4.44 4.19 2ofgX4 PRO 54 HB2 -0.08 0.02 0.19 -0.04 2.28 2.36 2ofgX4 PRO 54 HB3 -0.17 -0.02 0.09 -0.04 2.02 1.88 2ofgX4 PRO 54 HG2 -0.04 0.01 0.06 -0.04 2.03 2.01 2ofgX4 PRO 54 HG3 -0.06 0.09 0.14 -0.04 2.03 2.16 2ofgX4 PRO 54 HD2 -0.03 0.10 0.11 -0.04 3.68 3.82 2ofgX4 PRO 54 HD3 -0.07 0.16 0.37 -0.04 3.65 4.07 2ofgX4 LYS 55 H -0.04 0.62 -0.17 -0.55 8.42 8.27 2ofgX4 LYS 55 HA -0.02 0.18 0.61 -0.75 4.32 4.34 2ofgX4 LYS 55 HB2 -0.01 -0.06 -0.19 -0.04 1.87 1.57 2ofgX4 LYS 55 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 2ofgX4 LYS 55 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.36 2ofgX4 LYS 55 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2ofgX4 LYS 55 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 2ofgX4 LYS 55 HD3 -0.01 0.06 -0.06 -0.04 1.68 1.63 2ofgX4 LYS 55 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2ofgX4 LYS 55 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2ofgX4 GLN 56 H -0.03 0.19 0.05 -0.55 8.47 8.13 2ofgX4 GLN 56 HA -0.01 0.10 0.56 -0.75 4.36 4.26 2ofgX4 GLN 56 HB2 -0.01 0.13 -0.23 -0.04 2.15 2.00 2ofgX4 GLN 56 HB3 -0.01 -0.08 -0.02 -0.04 2.02 1.88 2ofgX4 GLN 56 HG2 -0.00 -0.02 -0.16 -0.04 2.40 2.18 2ofgX4 GLN 56 HG3 -0.01 0.02 0.06 -0.04 2.39 2.42 2ofgX4 GLN 56 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2ofgX4 GLN 56 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 2ofgX4 VAL 57 H -0.01 0.21 0.27 -0.55 8.24 8.16 2ofgX4 VAL 57 HA -0.01 0.11 0.74 -0.75 4.13 4.21 2ofgX4 VAL 57 HB 0.01 0.24 0.13 -0.04 2.12 2.46 2ofgX4 VAL 57 HG13 0.01 -0.06 0.02 -0.04 0.97 0.91 2ofgX4 VAL 57 HG23 0.00 0.01 -0.05 -0.04 0.95 0.88 2ofgX4 SER 58 H 0.00 -0.05 -0.04 -0.55 8.46 7.83 2ofgX4 SER 58 HA 0.03 0.37 0.39 -0.75 4.49 4.52 2ofgX4 SER 58 HB2 -0.16 0.01 -0.24 -0.04 3.95 3.53 2ofgX4 SER 58 HB3 -0.24 -0.20 0.14 -0.04 3.93 3.60 2ofgX4 GLU 59 H 0.08 0.25 0.09 -0.55 8.60 8.47 2ofgX4 GLU 59 HA 0.17 0.10 0.33 -0.75 4.29 4.14 2ofgX4 GLU 59 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 2ofgX4 GLU 59 HB3 0.07 0.03 0.01 -0.04 1.99 2.05 2ofgX4 GLU 59 HG2 0.08 0.07 0.05 -0.04 2.34 2.50 2ofgX4 GLU 59 HG3 0.19 0.02 0.05 -0.04 2.34 2.56 2ofgX4 ILE 60 H 0.04 0.13 -0.14 -0.55 8.25 7.73 2ofgX4 ILE 60 HA 0.03 0.02 0.24 -0.75 4.18 3.72 2ofgX4 ILE 60 HB 0.02 0.07 0.02 -0.04 1.89 1.96 2ofgX4 ILE 60 HG12 0.01 -0.11 0.08 -0.04 1.49 1.43 2ofgX4 ILE 60 HG13 0.01 0.12 0.04 -0.04 1.21 1.34 2ofgX4 ILE 60 HG23 0.02 0.02 0.02 -0.04 0.93 0.95 2ofgX4 ILE 60 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 2ofgX4 THR 61 H 0.05 0.36 -0.39 -0.55 8.28 7.76 2ofgX4 THR 61 HA 0.03 0.04 0.39 -0.75 4.39 4.09 2ofgX4 THR 61 HB 0.05 0.04 -0.24 -0.04 4.32 4.13 2ofgX4 THR 61 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 2ofgX4 ILE 62 H 0.05 0.47 -0.23 -0.55 8.25 7.99 2ofgX4 ILE 62 HA 0.02 0.12 0.68 -0.75 4.18 4.25 2ofgX4 ILE 62 HB 0.03 0.02 0.05 -0.04 1.89 1.94 2ofgX4 ILE 62 HG12 0.02 0.02 -0.17 -0.04 1.49 1.31 2ofgX4 ILE 62 HG13 0.08 0.08 -0.09 -0.04 1.21 1.24 2ofgX4 ILE 62 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 2ofgX4 ILE 62 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.62 2ofgX4 GLN 63 H 0.04 0.55 0.04 -0.55 8.47 8.55 2ofgX4 GLN 63 HA 0.03 0.02 0.25 -0.75 4.36 3.91 2ofgX4 GLN 63 HB2 0.03 0.00 -0.10 -0.04 2.15 2.05 2ofgX4 GLN 63 HB3 0.03 0.04 0.04 -0.04 2.02 2.08 2ofgX4 GLN 63 HG2 0.02 0.03 -0.03 -0.04 2.40 2.38 2ofgX4 GLN 63 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.29 2ofgX4 GLN 63 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 2ofgX4 GLN 63 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 2ofgX4 GLU 64 H 0.02 0.76 0.00 -0.55 8.60 8.83 2ofgX4 GLU 64 HA 0.02 0.03 0.38 -0.75 4.29 3.96 2ofgX4 GLU 64 HB2 0.02 0.00 0.03 -0.04 2.09 2.09 2ofgX4 GLU 64 HB3 0.02 0.01 0.11 -0.04 1.99 2.08 2ofgX4 GLU 64 HG2 0.02 -0.05 -0.08 -0.04 2.34 2.19 2ofgX4 GLU 64 HG3 0.02 -0.10 0.08 -0.04 2.34 2.29 2ofgX4 ARG 65 H 0.02 0.18 -0.33 -0.55 8.46 7.78 2ofgX4 ARG 65 HA 0.02 0.05 0.21 -0.75 4.34 3.87 2ofgX4 ARG 65 HB2 0.02 0.12 0.09 -0.04 1.90 2.09 2ofgX4 ARG 65 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 2ofgX4 ARG 65 HG2 0.02 -0.02 0.06 -0.04 1.67 1.68 2ofgX4 ARG 65 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.60 2ofgX4 ARG 65 HD2 0.02 0.08 0.03 -0.04 3.22 3.30 2ofgX4 ARG 65 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 2ofgX4 ILE 66 H 0.03 0.57 -0.27 -0.55 8.25 8.03 2ofgX4 ILE 66 HA 0.07 0.03 0.60 -0.75 4.18 4.12 2ofgX4 ILE 66 HB 0.04 0.07 -0.05 -0.04 1.89 1.90 2ofgX4 ILE 66 HG12 0.02 -0.06 -0.11 -0.04 1.49 1.29 2ofgX4 ILE 66 HG13 0.02 0.16 -0.06 -0.04 1.21 1.28 2ofgX4 ILE 66 HG23 0.08 0.01 -0.41 -0.04 0.93 0.57 2ofgX4 ILE 66 HD13 -0.00 -0.04 -0.18 -0.04 0.88 0.62 2ofgX4 ALA 67 H 0.04 0.58 -0.06 -0.55 8.40 8.41 2ofgX4 ALA 67 HA 0.03 0.21 0.39 -0.75 4.34 4.22 2ofgX4 ALA 67 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 2ofgX4 ALA 68 H 0.02 0.67 -0.11 -0.55 8.40 8.44 2ofgX4 ALA 68 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2ofgX4 ALA 68 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2ofgX4 LEU 69 H 0.04 0.34 -0.74 -0.55 8.37 7.48 2ofgX4 LEU 69 HA 0.02 0.14 0.75 -0.75 4.35 4.51 2ofgX4 LEU 69 HB2 0.15 0.08 0.08 -0.04 1.64 1.91 2ofgX4 LEU 69 HB3 0.15 -0.13 0.13 -0.04 1.64 1.76 2ofgX4 LEU 69 HG 0.05 0.23 -0.09 -0.04 1.64 1.79 2ofgX4 LEU 69 HD13 0.06 -0.04 -0.08 -0.04 0.93 0.83 2ofgX4 LEU 69 HD23 0.04 0.02 -0.08 -0.04 0.89 0.82 2ofgX4 GLY 70 H -0.02 0.52 -0.14 -0.55 8.43 8.25 2ofgX4 GLY 70 HA2 -0.10 0.05 0.30 -0.51 4.01 3.76 2ofgX4 GLY 70 HA3 -0.22 0.04 0.44 -0.51 4.01 3.76 2ofgX4 TYR 71 H 0.06 0.28 -0.24 -0.55 8.29 7.83 2ofgX4 TYR 71 HA -0.00 0.13 0.73 -0.75 4.56 4.66 2ofgX4 TYR 71 HB2 -0.00 0.13 -0.07 -0.04 3.06 3.08 2ofgX4 TYR 71 HB3 -0.00 -0.09 0.00 -0.04 2.98 2.86 2ofgX4 TYR 71 HD2 -0.00 0.12 -0.10 -0.04 7.15 7.13 2ofgX4 TYR 71 HE2 -0.00 0.09 -0.03 -0.04 6.85 6.87 2ofgX4 THR 72 H 0.20 0.05 0.11 -0.55 8.28 8.10 2ofgX4 THR 72 HA 0.05 0.19 0.68 -0.75 4.39 4.56 2ofgX4 THR 72 HB 0.04 0.06 -0.02 -0.04 4.32 4.36 2ofgX4 THR 72 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 2ofgX4 LEU 73 H 0.03 0.28 0.18 -0.55 8.37 8.32 2ofgX4 LEU 73 HA 0.02 0.18 0.80 -0.75 4.35 4.59 2ofgX4 LEU 73 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 2ofgX4 LEU 73 HB3 0.02 -0.01 -0.29 -0.04 1.64 1.32 2ofgX4 LEU 73 HG 0.02 -0.02 -0.34 -0.04 1.64 1.26 2ofgX4 LEU 73 HD13 0.02 0.00 -0.26 -0.04 0.93 0.65 2ofgX4 LEU 73 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 2ofgX4 ALA 74 H 0.00 0.70 0.32 -0.55 8.40 8.88 2ofgX4 ALA 74 HA 0.01 0.06 0.38 -0.75 4.34 4.04 2ofgX4 ALA 74 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 2ofgX4 GLU 75 H 0.02 0.18 0.06 -0.55 8.60 8.30 2ofgX4 GLU 75 HA 0.00 0.22 0.85 -0.75 4.29 4.60 2ofgX4 GLU 75 HB2 0.03 -0.01 0.18 -0.04 2.09 2.26 2ofgX4 GLU 75 HB3 0.05 0.03 0.08 -0.04 1.99 2.10 2ofgX4 GLU 75 HG2 0.02 0.04 -0.08 -0.04 2.34 2.28 2ofgX4 GLU 75 HG3 0.01 -0.03 -0.36 -0.04 2.34 1.91 2ofgX4 PRO 76 HA 0.01 0.12 0.30 -0.51 4.44 4.36 2ofgX4 PRO 76 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2ofgX4 PRO 76 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2ofgX4 PRO 76 HG2 -0.01 0.08 0.12 -0.04 2.03 2.18 2ofgX4 PRO 76 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.97 2ofgX4 PRO 76 HD2 -0.01 0.26 0.50 -0.04 3.68 4.39 2ofgX4 PRO 76 HD3 -0.00 0.09 -0.09 -0.04 3.65 3.61