============================================================================= 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 6.542 -5.463 1.153 -99.200 -91.000 TYR 66 0.840 -4.137 3.973 -7.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX27 PRO 6 HA 0.01 -0.04 0.17 -0.51 4.44 4.07 2ofgX27 PRO 6 HB2 0.01 -0.00 -0.08 -0.04 2.28 2.17 2ofgX27 PRO 6 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 2ofgX27 PRO 6 HG2 0.02 -0.01 0.00 -0.04 2.03 1.99 2ofgX27 PRO 6 HG3 0.01 0.00 0.00 -0.04 2.03 2.01 2ofgX27 PRO 6 HD2 0.01 0.04 0.06 -0.04 3.68 3.76 2ofgX27 PRO 6 HD3 0.01 0.00 0.03 -0.04 3.65 3.65 2ofgX27 LEU 7 H 0.03 0.31 0.09 -0.55 8.37 8.25 2ofgX27 LEU 7 HA 0.06 0.13 0.45 -0.75 4.35 4.23 2ofgX27 LEU 7 HB2 0.08 -0.04 -0.35 -0.04 1.64 1.29 2ofgX27 LEU 7 HB3 0.07 0.03 -0.26 -0.04 1.64 1.44 2ofgX27 LEU 7 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 2ofgX27 LEU 7 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 2ofgX27 LEU 7 HD23 0.03 0.00 -0.31 -0.04 0.89 0.57 2ofgX27 LYS 8 H 0.13 0.55 0.28 -0.55 8.42 8.82 2ofgX27 LYS 8 HA 0.05 0.10 0.88 -0.75 4.32 4.59 2ofgX27 LYS 8 HB2 0.12 0.00 0.11 -0.04 1.87 2.07 2ofgX27 LYS 8 HB3 0.08 0.11 -0.00 -0.04 1.79 1.94 2ofgX27 LYS 8 HG2 0.04 0.03 0.00 -0.04 1.46 1.49 2ofgX27 LYS 8 HG3 0.04 -0.02 -0.05 -0.04 1.46 1.39 2ofgX27 LYS 8 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 2ofgX27 LYS 8 HD3 0.04 0.04 0.03 -0.04 1.68 1.74 2ofgX27 LYS 8 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2ofgX27 LYS 8 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 2ofgX27 THR 9 H 0.02 0.13 0.21 -0.55 8.28 8.09 2ofgX27 THR 9 HA -0.08 0.24 0.85 -0.75 4.39 4.65 2ofgX27 THR 9 HB -0.01 -0.01 0.09 -0.04 4.32 4.34 2ofgX27 THR 9 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.07 2ofgX27 GLN 10 H -0.15 0.68 0.46 -0.55 8.47 8.91 2ofgX27 GLN 10 HA -0.01 0.10 0.57 -0.75 4.36 4.26 2ofgX27 GLN 10 HB2 0.10 0.08 -0.12 -0.04 2.15 2.18 2ofgX27 GLN 10 HB3 -0.18 -0.07 -0.03 -0.04 2.02 1.69 2ofgX27 GLN 10 HG2 0.15 -0.05 -0.09 -0.04 2.40 2.37 2ofgX27 GLN 10 HG3 0.02 -0.00 -0.21 -0.04 2.39 2.16 2ofgX27 GLN 10 HE21 0.02 0.41 0.14 -0.04 6.97 7.50 2ofgX27 GLN 10 HE22 0.03 0.00 0.08 -0.04 7.69 7.76 2ofgX27 GLN 11 H -0.01 0.27 0.21 -0.55 8.47 8.40 2ofgX27 GLN 11 HA -0.04 0.14 1.01 -0.75 4.36 4.72 2ofgX27 GLN 11 HB2 -0.01 0.09 0.10 -0.04 2.15 2.29 2ofgX27 GLN 11 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 2ofgX27 GLN 11 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 2ofgX27 GLN 11 HG3 -0.01 0.02 -0.05 -0.04 2.39 2.31 2ofgX27 GLN 11 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 2ofgX27 GLN 11 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.63 2ofgX27 MET 12 H -0.01 0.61 0.39 -0.55 8.47 8.92 2ofgX27 MET 12 HA 0.02 0.25 0.88 -0.75 4.52 4.91 2ofgX27 MET 12 HB2 0.03 0.01 -0.17 -0.04 2.15 1.97 2ofgX27 MET 12 HB3 0.02 -0.06 -0.16 -0.04 2.03 1.79 2ofgX27 MET 12 HG2 -0.00 0.10 -0.01 -0.04 2.63 2.68 2ofgX27 MET 12 HG3 0.03 0.00 -0.24 -0.04 2.56 2.31 2ofgX27 MET 12 HE3 -0.05 0.01 -0.28 -0.04 2.10 1.73 2ofgX27 GLN 13 H 0.03 0.61 0.39 -0.55 8.47 8.94 2ofgX27 GLN 13 HA 0.03 0.28 0.85 -0.75 4.36 4.77 2ofgX27 GLN 13 HB2 0.02 0.03 0.14 -0.04 2.15 2.29 2ofgX27 GLN 13 HB3 0.03 -0.11 0.10 -0.04 2.02 2.00 2ofgX27 GLN 13 HG2 0.05 -0.04 -0.28 -0.04 2.40 2.08 2ofgX27 GLN 13 HG3 0.03 0.16 0.13 -0.04 2.39 2.67 2ofgX27 GLN 13 HE21 0.02 0.03 0.02 -0.04 6.97 6.99 2ofgX27 GLN 13 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2ofgX27 VAL 14 H 0.05 0.83 0.32 -0.55 8.24 8.88 2ofgX27 VAL 14 HA 0.27 0.09 0.78 -0.75 4.13 4.51 2ofgX27 VAL 14 HB 0.01 0.01 -0.25 -0.04 2.12 1.86 2ofgX27 VAL 14 HG13 -0.14 -0.02 -0.24 -0.04 0.97 0.53 2ofgX27 VAL 14 HG23 0.08 -0.01 -0.46 -0.04 0.95 0.53 2ofgX27 GLY 15 H 0.37 0.47 0.16 -0.55 8.43 8.88 2ofgX27 GLY 15 HA2 0.03 0.18 0.69 -0.51 4.01 4.40 2ofgX27 GLY 15 HA3 0.13 0.01 0.41 -0.51 4.01 4.06 2ofgX27 GLY 16 H -0.33 0.04 -0.20 -0.55 8.43 7.40 2ofgX27 GLY 16 HA2 -0.26 0.21 0.57 -0.51 4.01 4.02 2ofgX27 GLY 16 HA3 -1.19 -0.04 0.33 -0.51 4.01 2.61 2ofgX27 MET 17 H -0.74 0.15 0.04 -0.55 8.47 7.37 2ofgX27 MET 17 HA -0.17 0.01 0.23 -0.75 4.52 3.85 2ofgX27 MET 17 HB2 -0.16 0.04 -0.15 -0.04 2.15 1.83 2ofgX27 MET 17 HB3 -0.09 -0.07 0.07 -0.04 2.03 1.90 2ofgX27 MET 17 HG2 -0.05 -0.04 -0.06 -0.04 2.63 2.43 2ofgX27 MET 17 HG3 -0.07 0.00 -0.22 -0.04 2.56 2.24 2ofgX27 MET 17 HE3 -0.01 0.05 -0.04 -0.04 2.10 2.06 2ofgX27 ASP 18 H -0.10 0.17 -0.11 -0.55 8.40 7.80 2ofgX27 ASP 18 HA -0.05 0.17 0.31 -0.75 4.63 4.30 2ofgX27 ASP 18 HB2 -0.03 -0.01 -0.05 -0.04 2.71 2.58 2ofgX27 ASP 18 HB3 -0.03 0.04 0.08 -0.04 2.70 2.75 2ofgX27 CYS 19 H -0.05 0.78 -0.31 -0.55 8.50 8.37 2ofgX27 CYS 19 HA -0.03 0.02 0.29 -0.75 4.58 4.10 2ofgX27 CYS 19 HB2 -0.03 0.11 -0.01 -0.04 2.97 2.99 2ofgX27 CYS 19 HB3 -0.02 0.05 -0.02 -0.04 2.97 2.93 2ofgX27 THR 20 H -0.02 0.24 0.25 -0.55 8.28 8.20 2ofgX27 THR 20 HA -0.01 0.03 0.38 -0.75 4.39 4.04 2ofgX27 THR 20 HB -0.01 0.05 0.07 -0.04 4.32 4.39 2ofgX27 THR 20 HG23 -0.01 0.02 0.09 -0.04 1.22 1.28 2ofgX27 SER 21 H -0.01 0.24 0.01 -0.55 8.46 8.15 2ofgX27 SER 21 HA -0.01 0.08 0.28 -0.75 4.49 4.09 2ofgX27 SER 21 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 2ofgX27 SER 21 HB3 -0.01 0.06 0.12 -0.04 3.93 4.06 2ofgX27 CYS 22 H -0.01 0.47 -0.40 -0.55 8.50 8.01 2ofgX27 CYS 22 HA -0.00 0.18 0.64 -0.75 4.58 4.64 2ofgX27 CYS 22 HB2 -0.03 0.10 -0.74 -0.04 2.97 2.26 2ofgX27 CYS 22 HB3 -0.05 -0.01 -0.42 -0.04 2.97 2.46 2ofgX27 LYS 23 H -0.02 0.71 0.09 -0.55 8.42 8.64 2ofgX27 LYS 23 HA -0.01 0.03 0.57 -0.75 4.32 4.16 2ofgX27 LYS 23 HB2 -0.01 -0.06 0.18 -0.04 1.87 1.94 2ofgX27 LYS 23 HB3 -0.02 0.05 0.19 -0.04 1.79 1.97 2ofgX27 LYS 23 HG2 -0.01 0.20 0.23 -0.04 1.46 1.84 2ofgX27 LYS 23 HG3 -0.01 -0.07 0.19 -0.04 1.46 1.53 2ofgX27 LYS 23 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2ofgX27 LYS 23 HD3 -0.01 0.03 0.05 -0.04 1.68 1.70 2ofgX27 LYS 23 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 2ofgX27 LYS 23 HE3 -0.01 0.00 0.02 -0.04 2.99 2.97 2ofgX27 LEU 24 H -0.00 0.33 0.04 -0.55 8.37 8.19 2ofgX27 LEU 24 HA 0.00 -0.00 0.21 -0.75 4.35 3.80 2ofgX27 LEU 24 HB2 0.00 0.06 0.03 -0.04 1.64 1.69 2ofgX27 LEU 24 HB3 -0.00 0.02 0.12 -0.04 1.64 1.74 2ofgX27 LEU 24 HG -0.00 -0.16 0.08 -0.04 1.64 1.52 2ofgX27 LEU 24 HD13 0.00 0.04 -0.25 -0.04 0.93 0.68 2ofgX27 LEU 24 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.80 2ofgX27 LYS 25 H 0.00 0.01 -0.70 -0.55 8.42 7.18 2ofgX27 LYS 25 HA 0.01 0.11 0.26 -0.75 4.32 3.94 2ofgX27 LYS 25 HB2 0.01 -0.07 -0.20 -0.04 1.87 1.57 2ofgX27 LYS 25 HB3 0.02 0.09 0.01 -0.04 1.79 1.87 2ofgX27 LYS 25 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 2ofgX27 LYS 25 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2ofgX27 LYS 25 HD2 0.02 0.00 0.01 -0.04 1.69 1.67 2ofgX27 LYS 25 HD3 0.01 0.06 0.00 -0.04 1.68 1.71 2ofgX27 LYS 25 HE2 0.01 -0.11 0.12 -0.04 2.99 2.96 2ofgX27 LYS 25 HE3 0.03 0.00 0.02 -0.04 2.99 3.01 2ofgX27 ILE 26 H 0.02 0.33 -0.31 -0.55 8.25 7.74 2ofgX27 ILE 26 HA 0.03 0.13 0.67 -0.75 4.18 4.26 2ofgX27 ILE 26 HB 0.02 0.04 0.23 -0.04 1.89 2.14 2ofgX27 ILE 26 HG12 0.05 0.14 -0.02 -0.04 1.49 1.63 2ofgX27 ILE 26 HG13 0.08 -0.10 -0.03 -0.04 1.21 1.12 2ofgX27 ILE 26 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2ofgX27 ILE 26 HD13 0.11 0.02 -0.19 -0.04 0.88 0.78 2ofgX27 GLU 27 H 0.01 0.54 0.12 -0.55 8.60 8.73 2ofgX27 GLU 27 HA 0.01 -0.01 0.16 -0.75 4.29 3.69 2ofgX27 GLU 27 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2ofgX27 GLU 27 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 2ofgX27 GLU 27 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.23 2ofgX27 GLU 27 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 2ofgX27 GLY 28 H 0.01 0.42 -0.10 -0.55 8.43 8.21 2ofgX27 GLY 28 HA2 0.01 0.03 0.14 -0.51 4.01 3.68 2ofgX27 GLY 28 HA3 0.01 0.06 0.27 -0.51 4.01 3.83 2ofgX27 SER 29 H 0.01 0.36 -0.67 -0.55 8.46 7.61 2ofgX27 SER 29 HA 0.01 0.15 0.82 -0.75 4.49 4.72 2ofgX27 SER 29 HB2 0.02 0.08 0.04 -0.04 3.95 4.05 2ofgX27 SER 29 HB3 0.02 0.02 0.11 -0.04 3.93 4.03 2ofgX27 LEU 30 H 0.02 0.35 0.08 -0.55 8.37 8.27 2ofgX27 LEU 30 HA 0.02 0.09 0.36 -0.75 4.35 4.07 2ofgX27 LEU 30 HB2 0.03 -0.03 -0.04 -0.04 1.64 1.55 2ofgX27 LEU 30 HB3 0.02 0.06 0.09 -0.04 1.64 1.77 2ofgX27 LEU 30 HG 0.01 0.15 0.10 -0.04 1.64 1.85 2ofgX27 LEU 30 HD13 0.00 -0.01 -0.35 -0.04 0.93 0.53 2ofgX27 LEU 30 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 2ofgX27 GLU 31 H 0.01 0.44 -0.08 -0.55 8.60 8.42 2ofgX27 GLU 31 HA 0.01 0.08 0.29 -0.75 4.29 3.92 2ofgX27 GLU 31 HB2 0.01 0.04 -0.08 -0.04 2.09 2.02 2ofgX27 GLU 31 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2ofgX27 GLU 31 HG2 0.00 0.06 -0.09 -0.04 2.34 2.27 2ofgX27 GLU 31 HG3 0.00 -0.08 -0.08 -0.04 2.34 2.14 2ofgX27 ARG 32 H 0.01 0.19 -0.93 -0.55 8.46 7.18 2ofgX27 ARG 32 HA 0.01 0.12 0.68 -0.75 4.34 4.39 2ofgX27 ARG 32 HB2 0.01 0.05 -0.01 -0.04 1.90 1.90 2ofgX27 ARG 32 HB3 0.01 0.01 0.07 -0.04 1.80 1.84 2ofgX27 ARG 32 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 2ofgX27 ARG 32 HG3 0.01 -0.03 0.14 -0.04 1.67 1.75 2ofgX27 ARG 32 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2ofgX27 ARG 32 HD3 0.01 -0.07 0.02 -0.04 3.22 3.13 2ofgX27 LEU 33 H 0.02 0.42 -0.15 -0.55 8.37 8.10 2ofgX27 LEU 33 HA 0.01 0.08 0.72 -0.75 4.35 4.41 2ofgX27 LEU 33 HB2 0.02 0.07 0.19 -0.04 1.64 1.89 2ofgX27 LEU 33 HB3 0.02 -0.17 0.23 -0.04 1.64 1.68 2ofgX27 LEU 33 HG 0.01 0.20 -0.15 -0.04 1.64 1.67 2ofgX27 LEU 33 HD13 0.02 -0.02 0.02 -0.04 0.93 0.90 2ofgX27 LEU 33 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2ofgX27 LYS 34 H 0.02 0.07 0.17 -0.55 8.42 8.12 2ofgX27 LYS 34 HA 0.02 0.22 0.81 -0.75 4.32 4.61 2ofgX27 LYS 34 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2ofgX27 LYS 34 HB3 0.01 -0.04 0.00 -0.04 1.79 1.72 2ofgX27 LYS 34 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.39 2ofgX27 LYS 34 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2ofgX27 LYS 34 HD2 0.01 0.20 -0.52 -0.04 1.69 1.35 2ofgX27 LYS 34 HD3 0.01 -0.04 -0.14 -0.04 1.68 1.47 2ofgX27 LYS 34 HE2 0.01 0.06 -0.07 -0.04 2.99 2.95 2ofgX27 LYS 34 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 2ofgX27 GLY 35 H 0.02 0.28 0.12 -0.55 8.43 8.30 2ofgX27 GLY 35 HA2 0.02 -0.07 0.45 -0.51 4.01 3.89 2ofgX27 GLY 35 HA3 0.01 0.11 0.65 -0.51 4.01 4.27 2ofgX27 VAL 36 H 0.06 0.38 -0.57 -0.55 8.24 7.55 2ofgX27 VAL 36 HA 0.15 -0.05 0.88 -0.75 4.13 4.35 2ofgX27 VAL 36 HB 0.13 -0.03 0.01 -0.04 2.12 2.19 2ofgX27 VAL 36 HG13 0.04 -0.01 -0.33 -0.04 0.97 0.63 2ofgX27 VAL 36 HG23 0.04 -0.03 -0.09 -0.04 0.95 0.83 2ofgX27 ALA 37 H 0.05 0.32 0.37 -0.55 8.40 8.59 2ofgX27 ALA 37 HA 0.02 0.17 0.19 -0.75 4.34 3.97 2ofgX27 ALA 37 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2ofgX27 GLU 38 H 0.00 0.43 0.37 -0.55 8.60 8.86 2ofgX27 GLU 38 HA -0.01 0.20 0.77 -0.75 4.29 4.50 2ofgX27 GLU 38 HB2 -0.03 -0.11 -0.03 -0.04 2.09 1.89 2ofgX27 GLU 38 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 2ofgX27 GLU 38 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.33 2ofgX27 GLU 38 HG3 0.00 -0.04 -0.41 -0.04 2.34 1.85 2ofgX27 ALA 39 H -0.02 0.35 0.21 -0.55 8.40 8.40 2ofgX27 ALA 39 HA -0.06 0.00 0.26 -0.75 4.34 3.79 2ofgX27 ALA 39 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2ofgX27 SER 40 H -0.04 0.70 0.23 -0.55 8.46 8.81 2ofgX27 SER 40 HA -0.01 -0.01 0.28 -0.75 4.49 3.99 2ofgX27 SER 40 HB2 -0.02 -0.06 -0.02 -0.04 3.95 3.81 2ofgX27 SER 40 HB3 -0.02 0.09 0.00 -0.04 3.93 3.97 2ofgX27 VAL 41 H -0.01 0.10 0.15 -0.55 8.24 7.93 2ofgX27 VAL 41 HA -0.01 0.06 0.58 -0.75 4.13 4.01 2ofgX27 VAL 41 HB -0.01 -0.00 0.22 -0.04 2.12 2.29 2ofgX27 VAL 41 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.90 2ofgX27 VAL 41 HG23 -0.01 -0.01 0.12 -0.04 0.95 1.01 2ofgX27 THR 42 H -0.01 0.44 0.31 -0.55 8.28 8.47 2ofgX27 THR 42 HA -0.01 0.13 0.69 -0.75 4.39 4.45 2ofgX27 THR 42 HB -0.01 -0.08 0.04 -0.04 4.32 4.23 2ofgX27 THR 42 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 2ofgX27 VAL 43 H -0.02 0.14 0.04 -0.55 8.24 7.85 2ofgX27 VAL 43 HA -0.03 0.10 0.42 -0.75 4.13 3.86 2ofgX27 VAL 43 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 2ofgX27 VAL 43 HG13 -0.04 0.03 0.06 -0.04 0.97 0.98 2ofgX27 VAL 43 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.96 2ofgX27 ALA 44 H -0.01 0.09 -0.10 -0.55 8.40 7.83 2ofgX27 ALA 44 HA -0.01 0.11 0.37 -0.75 4.34 4.05 2ofgX27 ALA 44 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 2ofgX27 THR 45 H -0.01 0.12 -0.73 -0.55 8.28 7.11 2ofgX27 THR 45 HA -0.00 0.15 0.63 -0.75 4.39 4.41 2ofgX27 THR 45 HB -0.00 0.01 0.10 -0.04 4.32 4.38 2ofgX27 THR 45 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 2ofgX27 GLY 46 H -0.01 0.16 0.19 -0.55 8.43 8.22 2ofgX27 GLY 46 HA2 -0.01 0.00 0.40 -0.51 4.01 3.89 2ofgX27 GLY 46 HA3 0.00 0.12 0.63 -0.51 4.01 4.25 2ofgX27 ARG 47 H -0.00 0.38 0.04 -0.55 8.46 8.32 2ofgX27 ARG 47 HA 0.02 0.24 0.90 -0.75 4.34 4.75 2ofgX27 ARG 47 HB2 -0.00 -0.09 -0.06 -0.04 1.90 1.71 2ofgX27 ARG 47 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 2ofgX27 ARG 47 HG2 0.00 -0.05 -0.12 -0.04 1.67 1.47 2ofgX27 ARG 47 HG3 0.01 0.09 -0.06 -0.04 1.67 1.67 2ofgX27 ARG 47 HD2 0.00 0.00 -0.12 -0.04 3.22 3.06 2ofgX27 ARG 47 HD3 0.00 0.09 -0.54 -0.04 3.22 2.73 2ofgX27 LEU 48 H 0.01 0.60 0.28 -0.55 8.37 8.72 2ofgX27 LEU 48 HA -0.01 0.02 0.44 -0.75 4.35 4.05 2ofgX27 LEU 48 HB2 0.01 -0.01 -0.11 -0.04 1.64 1.49 2ofgX27 LEU 48 HB3 -0.00 0.06 0.02 -0.04 1.64 1.68 2ofgX27 LEU 48 HG 0.05 -0.01 -0.37 -0.04 1.64 1.26 2ofgX27 LEU 48 HD13 0.07 0.01 -0.12 -0.04 0.93 0.84 2ofgX27 LEU 48 HD23 0.01 -0.03 0.07 -0.04 0.89 0.90 2ofgX27 THR 49 H -0.03 0.67 0.30 -0.55 8.28 8.68 2ofgX27 THR 49 HA -0.06 0.24 1.00 -0.75 4.39 4.82 2ofgX27 THR 49 HB -0.04 0.00 0.09 -0.04 4.32 4.33 2ofgX27 THR 49 HG23 -0.05 0.00 -0.13 -0.04 1.22 0.99 2ofgX27 VAL 50 H -0.16 0.91 0.42 -0.55 8.24 8.86 2ofgX27 VAL 50 HA -0.14 0.07 0.74 -0.75 4.13 4.04 2ofgX27 VAL 50 HB -0.19 -0.02 -0.01 -0.04 2.12 1.85 2ofgX27 VAL 50 HG13 -0.65 0.01 -0.09 -0.04 0.97 0.20 2ofgX27 VAL 50 HG23 -0.37 0.02 -0.14 -0.04 0.95 0.42 2ofgX27 THR 51 H -0.13 0.66 0.05 -0.55 8.28 8.31 2ofgX27 THR 51 HA -0.13 0.33 0.53 -0.75 4.39 4.36 2ofgX27 THR 51 HB -0.02 -0.07 0.02 -0.04 4.32 4.21 2ofgX27 THR 51 HG23 0.01 -0.02 -0.42 -0.04 1.22 0.75 2ofgX27 TYR 52 H 0.14 0.69 0.16 -0.55 8.29 8.73 2ofgX27 TYR 52 HA 0.00 0.09 0.98 -0.75 4.56 4.88 2ofgX27 TYR 52 HB2 0.00 0.13 0.06 -0.04 3.06 3.22 2ofgX27 TYR 52 HB3 0.00 -0.03 -0.10 -0.04 2.98 2.81 2ofgX27 TYR 52 HD2 0.00 0.11 -0.12 -0.04 7.15 7.10 2ofgX27 TYR 52 HE2 0.00 0.01 -0.18 -0.04 6.85 6.64 2ofgX27 ASP 53 H 0.11 0.63 0.28 -0.55 8.40 8.88 2ofgX27 ASP 53 HA 0.02 0.16 0.99 -0.75 4.63 5.04 2ofgX27 ASP 53 HB2 0.01 0.07 0.25 -0.04 2.71 3.01 2ofgX27 ASP 53 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 2ofgX27 PRO 54 HA -0.10 0.08 0.53 -0.51 4.44 4.44 2ofgX27 PRO 54 HB2 -0.05 0.06 0.11 -0.04 2.28 2.35 2ofgX27 PRO 54 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.89 2ofgX27 PRO 54 HG2 -0.03 0.07 -0.08 -0.04 2.03 1.95 2ofgX27 PRO 54 HG3 -0.03 0.05 0.03 -0.04 2.03 2.03 2ofgX27 PRO 54 HD2 -0.02 0.17 0.20 -0.04 3.68 3.99 2ofgX27 PRO 54 HD3 -0.04 0.13 0.17 -0.04 3.65 3.87 2ofgX27 LYS 55 H -0.02 0.10 -0.34 -0.55 8.42 7.60 2ofgX27 LYS 55 HA -0.01 0.13 0.45 -0.75 4.32 4.14 2ofgX27 LYS 55 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 2ofgX27 LYS 55 HB3 -0.00 0.04 0.08 -0.04 1.79 1.86 2ofgX27 LYS 55 HG2 -0.00 -0.10 0.08 -0.04 1.46 1.40 2ofgX27 LYS 55 HG3 0.00 0.04 0.05 -0.04 1.46 1.52 2ofgX27 LYS 55 HD2 0.00 0.01 0.03 -0.04 1.69 1.68 2ofgX27 LYS 55 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 2ofgX27 LYS 55 HE2 0.00 -0.02 0.03 -0.04 2.99 2.97 2ofgX27 LYS 55 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 2ofgX27 GLN 56 H -0.02 -0.04 -0.18 -0.55 8.47 7.69 2ofgX27 GLN 56 HA -0.01 0.20 0.69 -0.75 4.36 4.49 2ofgX27 GLN 56 HB2 -0.00 0.04 -0.21 -0.04 2.15 1.93 2ofgX27 GLN 56 HB3 -0.00 -0.06 -0.03 -0.04 2.02 1.89 2ofgX27 GLN 56 HG2 -0.01 -0.02 -0.10 -0.04 2.40 2.24 2ofgX27 GLN 56 HG3 -0.01 0.05 0.06 -0.04 2.39 2.46 2ofgX27 GLN 56 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 2ofgX27 GLN 56 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2ofgX27 VAL 57 H -0.02 0.15 0.12 -0.55 8.24 7.94 2ofgX27 VAL 57 HA -0.03 0.08 0.72 -0.75 4.13 4.14 2ofgX27 VAL 57 HB 0.01 0.23 0.09 -0.04 2.12 2.41 2ofgX27 VAL 57 HG13 -0.00 -0.04 -0.03 -0.04 0.97 0.85 2ofgX27 VAL 57 HG23 -0.00 0.02 -0.24 -0.04 0.95 0.69 2ofgX27 SER 58 H -0.08 0.03 0.03 -0.55 8.46 7.90 2ofgX27 SER 58 HA -0.26 0.28 0.76 -0.75 4.49 4.52 2ofgX27 SER 58 HB2 -0.27 0.13 -0.15 -0.04 3.95 3.62 2ofgX27 SER 58 HB3 -0.25 -0.08 0.15 -0.04 3.93 3.71 2ofgX27 GLU 59 H -0.22 0.23 0.11 -0.55 8.60 8.17 2ofgX27 GLU 59 HA 0.27 0.11 0.31 -0.75 4.29 4.23 2ofgX27 GLU 59 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 2ofgX27 GLU 59 HB3 0.05 0.02 0.04 -0.04 1.99 2.05 2ofgX27 GLU 59 HG2 0.04 0.07 0.06 -0.04 2.34 2.47 2ofgX27 GLU 59 HG3 0.17 0.09 0.10 -0.04 2.34 2.65 2ofgX27 ILE 60 H -0.01 0.10 -0.15 -0.55 8.25 7.64 2ofgX27 ILE 60 HA 0.01 0.03 0.32 -0.75 4.18 3.79 2ofgX27 ILE 60 HB -0.01 0.01 0.03 -0.04 1.89 1.89 2ofgX27 ILE 60 HG12 -0.02 -0.11 0.07 -0.04 1.49 1.39 2ofgX27 ILE 60 HG13 -0.02 0.11 0.04 -0.04 1.21 1.30 2ofgX27 ILE 60 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.89 2ofgX27 ILE 60 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.84 2ofgX27 THR 61 H 0.04 0.31 -0.38 -0.55 8.28 7.70 2ofgX27 THR 61 HA 0.03 0.04 0.32 -0.75 4.39 4.03 2ofgX27 THR 61 HB 0.10 -0.01 -0.13 -0.04 4.32 4.24 2ofgX27 THR 61 HG23 0.04 -0.01 0.07 -0.04 1.22 1.28 2ofgX27 ILE 62 H 0.08 0.36 -0.31 -0.55 8.25 7.84 2ofgX27 ILE 62 HA 0.04 0.12 0.73 -0.75 4.18 4.31 2ofgX27 ILE 62 HB 0.06 0.05 0.10 -0.04 1.89 2.06 2ofgX27 ILE 62 HG12 0.17 0.09 -0.01 -0.04 1.49 1.69 2ofgX27 ILE 62 HG13 0.05 -0.02 -0.06 -0.04 1.21 1.14 2ofgX27 ILE 62 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.82 2ofgX27 ILE 62 HD13 0.04 0.02 -0.17 -0.04 0.88 0.72 2ofgX27 GLN 63 H 0.03 0.45 0.06 -0.55 8.47 8.47 2ofgX27 GLN 63 HA -0.02 -0.02 0.24 -0.75 4.36 3.81 2ofgX27 GLN 63 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 2ofgX27 GLN 63 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2ofgX27 GLN 63 HG2 -0.03 0.04 -0.12 -0.04 2.40 2.25 2ofgX27 GLN 63 HG3 -0.04 -0.03 0.00 -0.04 2.39 2.29 2ofgX27 GLN 63 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 2ofgX27 GLN 63 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 2ofgX27 GLU 64 H 0.01 0.65 -0.15 -0.55 8.60 8.56 2ofgX27 GLU 64 HA -0.00 0.01 0.37 -0.75 4.29 3.92 2ofgX27 GLU 64 HB2 0.01 0.09 -0.03 -0.04 2.09 2.12 2ofgX27 GLU 64 HB3 0.01 0.03 -0.08 -0.04 1.99 1.91 2ofgX27 GLU 64 HG2 0.01 0.02 -0.00 -0.04 2.34 2.32 2ofgX27 GLU 64 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.24 2ofgX27 ARG 65 H 0.01 0.35 -0.24 -0.55 8.46 8.03 2ofgX27 ARG 65 HA 0.02 0.11 0.48 -0.75 4.34 4.19 2ofgX27 ARG 65 HB2 0.02 -0.00 0.09 -0.04 1.90 1.97 2ofgX27 ARG 65 HB3 0.03 0.00 0.09 -0.04 1.80 1.88 2ofgX27 ARG 65 HG2 0.02 0.05 0.20 -0.04 1.67 1.90 2ofgX27 ARG 65 HG3 0.04 -0.05 0.02 -0.04 1.67 1.64 2ofgX27 ARG 65 HD2 0.02 -0.07 0.12 -0.04 3.22 3.25 2ofgX27 ARG 65 HD3 0.02 -0.05 0.04 -0.04 3.22 3.18 2ofgX27 ILE 66 H 0.00 0.41 -0.14 -0.55 8.25 7.97 2ofgX27 ILE 66 HA 0.05 0.01 0.47 -0.75 4.18 3.96 2ofgX27 ILE 66 HB -0.08 0.05 0.05 -0.04 1.89 1.87 2ofgX27 ILE 66 HG12 0.03 0.16 -0.11 -0.04 1.49 1.53 2ofgX27 ILE 66 HG13 -0.00 -0.10 -0.29 -0.04 1.21 0.78 2ofgX27 ILE 66 HG23 -0.40 -0.01 -0.21 -0.04 0.93 0.27 2ofgX27 ILE 66 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.82 2ofgX27 ALA 67 H -0.05 0.75 -0.03 -0.55 8.40 8.53 2ofgX27 ALA 67 HA -0.10 0.03 0.27 -0.75 4.34 3.78 2ofgX27 ALA 67 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 2ofgX27 ALA 68 H -0.01 0.27 -0.40 -0.55 8.40 7.72 2ofgX27 ALA 68 HA 0.01 0.02 0.41 -0.75 4.34 4.02 2ofgX27 ALA 68 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 2ofgX27 LEU 69 H 0.04 0.52 -0.42 -0.55 8.37 7.96 2ofgX27 LEU 69 HA 0.07 0.15 0.79 -0.75 4.35 4.60 2ofgX27 LEU 69 HB2 0.30 0.06 0.10 -0.04 1.64 2.06 2ofgX27 LEU 69 HB3 0.18 -0.12 0.15 -0.04 1.64 1.80 2ofgX27 LEU 69 HG 0.09 0.23 -0.07 -0.04 1.64 1.84 2ofgX27 LEU 69 HD13 0.11 -0.05 -0.05 -0.04 0.93 0.89 2ofgX27 LEU 69 HD23 0.05 0.03 -0.12 -0.04 0.89 0.81 2ofgX27 GLY 70 H 0.01 0.44 -0.14 -0.55 8.43 8.20 2ofgX27 GLY 70 HA2 -0.00 0.07 0.32 -0.51 4.01 3.89 2ofgX27 GLY 70 HA3 0.04 0.03 0.14 -0.51 4.01 3.71 2ofgX27 TYR 71 H 0.05 0.05 -0.43 -0.55 8.29 7.41 2ofgX27 TYR 71 HA 0.00 0.20 0.68 -0.75 4.56 4.68 2ofgX27 TYR 71 HB2 0.00 0.12 -0.00 -0.04 3.06 3.14 2ofgX27 TYR 71 HB3 0.00 0.09 -0.03 -0.04 2.98 3.00 2ofgX27 TYR 71 HD2 0.00 0.11 -0.24 -0.04 7.15 6.98 2ofgX27 TYR 71 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 2ofgX27 THR 72 H 0.23 0.20 0.07 -0.55 8.28 8.24 2ofgX27 THR 72 HA -0.09 0.13 0.65 -0.75 4.39 4.33 2ofgX27 THR 72 HB 0.08 -0.03 0.05 -0.04 4.32 4.38 2ofgX27 THR 72 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 2ofgX27 LEU 73 H -0.09 0.24 0.16 -0.55 8.37 8.14 2ofgX27 LEU 73 HA 0.06 0.25 0.62 -0.75 4.35 4.54 2ofgX27 LEU 73 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 2ofgX27 LEU 73 HB3 -0.14 -0.03 -0.17 -0.04 1.64 1.25 2ofgX27 LEU 73 HG -0.03 -0.07 -0.32 -0.04 1.64 1.17 2ofgX27 LEU 73 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2ofgX27 LEU 73 HD23 -0.15 0.01 -0.07 -0.04 0.89 0.64 2ofgX27 ALA 74 H 0.03 0.42 0.14 -0.55 8.40 8.44 2ofgX27 ALA 74 HA 0.00 0.02 0.23 -0.75 4.34 3.83 2ofgX27 ALA 74 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 2ofgX27 GLU 75 H 0.02 0.14 0.01 -0.55 8.60 8.22 2ofgX27 GLU 75 HA 0.03 0.19 0.67 -0.75 4.29 4.43 2ofgX27 GLU 75 HB2 0.07 0.03 0.07 -0.04 2.09 2.22 2ofgX27 GLU 75 HB3 0.03 -0.01 -0.10 -0.04 1.99 1.87 2ofgX27 GLU 75 HG2 0.05 0.00 0.02 -0.04 2.34 2.38 2ofgX27 GLU 75 HG3 0.07 -0.01 0.02 -0.04 2.34 2.38 2ofgX27 PRO 76 HA 0.03 0.07 0.04 -0.51 4.44 4.07 2ofgX27 PRO 76 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 2ofgX27 PRO 76 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 2ofgX27 PRO 76 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 2ofgX27 PRO 76 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 2ofgX27 PRO 76 HD2 0.02 0.27 -0.03 -0.04 3.68 3.90 2ofgX27 PRO 76 HD3 0.02 -0.05 -0.33 -0.04 3.65 3.25