============================================================================= 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 6.355 -4.879 1.095 -99.200 -91.000 TYR 66 0.840 -8.226 5.053 -6.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofgX7 PRO 6 HA 0.01 -0.04 0.19 -0.51 4.44 4.10 2ofgX7 PRO 6 HB2 0.01 -0.01 -0.06 -0.04 2.28 2.18 2ofgX7 PRO 6 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 2ofgX7 PRO 6 HG2 0.01 -0.06 0.03 -0.04 2.03 1.97 2ofgX7 PRO 6 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 2ofgX7 PRO 6 HD2 0.01 -0.00 0.05 -0.04 3.68 3.70 2ofgX7 PRO 6 HD3 0.01 0.00 0.04 -0.04 3.65 3.66 2ofgX7 LEU 7 H 0.02 0.13 0.06 -0.55 8.37 8.03 2ofgX7 LEU 7 HA 0.05 0.10 0.72 -0.75 4.35 4.46 2ofgX7 LEU 7 HB2 0.04 -0.04 -0.05 -0.04 1.64 1.55 2ofgX7 LEU 7 HB3 0.09 0.09 -0.20 -0.04 1.64 1.57 2ofgX7 LEU 7 HG 0.05 -0.02 -0.26 -0.04 1.64 1.38 2ofgX7 LEU 7 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 2ofgX7 LEU 7 HD23 0.05 0.01 -0.16 -0.04 0.89 0.75 2ofgX7 LYS 8 H 0.11 0.47 0.28 -0.55 8.42 8.73 2ofgX7 LYS 8 HA 0.07 0.08 0.79 -0.75 4.32 4.51 2ofgX7 LYS 8 HB2 0.22 0.05 0.11 -0.04 1.87 2.21 2ofgX7 LYS 8 HB3 0.20 0.02 -0.13 -0.04 1.79 1.84 2ofgX7 LYS 8 HG2 0.06 0.03 0.07 -0.04 1.46 1.57 2ofgX7 LYS 8 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 2ofgX7 LYS 8 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 2ofgX7 LYS 8 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.61 2ofgX7 LYS 8 HE2 0.12 0.04 -0.05 -0.04 2.99 3.05 2ofgX7 LYS 8 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 2ofgX7 THR 9 H 0.04 0.24 0.23 -0.55 8.28 8.24 2ofgX7 THR 9 HA -0.09 0.30 0.99 -0.75 4.39 4.83 2ofgX7 THR 9 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 2ofgX7 THR 9 HG23 -0.01 -0.00 0.00 -0.04 1.22 1.17 2ofgX7 GLN 10 H -0.17 0.69 0.38 -0.55 8.47 8.83 2ofgX7 GLN 10 HA -0.02 0.07 0.44 -0.75 4.36 4.09 2ofgX7 GLN 10 HB2 0.11 0.01 -0.34 -0.04 2.15 1.88 2ofgX7 GLN 10 HB3 0.07 -0.02 -0.03 -0.04 2.02 2.00 2ofgX7 GLN 10 HG2 0.07 0.04 0.10 -0.04 2.40 2.56 2ofgX7 GLN 10 HG3 0.02 -0.10 0.24 -0.04 2.39 2.51 2ofgX7 GLN 10 HE21 0.01 -0.06 0.13 -0.04 6.97 7.01 2ofgX7 GLN 10 HE22 0.02 -0.03 0.11 -0.04 7.69 7.75 2ofgX7 GLN 11 H -0.01 0.25 0.24 -0.55 8.47 8.40 2ofgX7 GLN 11 HA -0.06 0.21 1.21 -0.75 4.36 4.96 2ofgX7 GLN 11 HB2 -0.01 0.01 0.01 -0.04 2.15 2.12 2ofgX7 GLN 11 HB3 -0.03 0.09 0.02 -0.04 2.02 2.07 2ofgX7 GLN 11 HG2 -0.05 0.00 -0.29 -0.04 2.40 2.02 2ofgX7 GLN 11 HG3 -0.02 -0.04 -0.14 -0.04 2.39 2.14 2ofgX7 GLN 11 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 2ofgX7 GLN 11 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 2ofgX7 MET 12 H -0.02 0.54 0.39 -0.55 8.47 8.84 2ofgX7 MET 12 HA 0.02 0.26 0.97 -0.75 4.52 5.01 2ofgX7 MET 12 HB2 0.03 0.01 -0.08 -0.04 2.15 2.07 2ofgX7 MET 12 HB3 0.05 -0.08 0.02 -0.04 2.03 1.97 2ofgX7 MET 12 HG2 0.01 -0.03 -0.11 -0.04 2.63 2.46 2ofgX7 MET 12 HG3 0.03 -0.03 -0.09 -0.04 2.56 2.43 2ofgX7 MET 12 HE3 0.10 -0.00 -0.11 -0.04 2.10 2.05 2ofgX7 GLN 13 H 0.02 0.58 0.35 -0.55 8.47 8.88 2ofgX7 GLN 13 HA 0.01 0.23 1.05 -0.75 4.36 4.90 2ofgX7 GLN 13 HB2 0.02 -0.04 0.14 -0.04 2.15 2.22 2ofgX7 GLN 13 HB3 0.01 0.12 0.18 -0.04 2.02 2.29 2ofgX7 GLN 13 HG2 0.01 0.01 -0.12 -0.04 2.40 2.26 2ofgX7 GLN 13 HG3 0.01 0.01 -0.00 -0.04 2.39 2.37 2ofgX7 GLN 13 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2ofgX7 GLN 13 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2ofgX7 VAL 14 H 0.02 0.87 0.35 -0.55 8.24 8.93 2ofgX7 VAL 14 HA 0.04 0.22 0.86 -0.75 4.13 4.49 2ofgX7 VAL 14 HB 0.03 -0.13 -0.33 -0.04 2.12 1.65 2ofgX7 VAL 14 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 2ofgX7 VAL 14 HG23 0.01 0.02 -0.54 -0.04 0.95 0.40 2ofgX7 GLY 15 H 0.07 0.67 0.27 -0.55 8.43 8.90 2ofgX7 GLY 15 HA2 0.03 0.09 0.83 -0.51 4.01 4.46 2ofgX7 GLY 15 HA3 0.03 0.06 0.35 -0.51 4.01 3.94 2ofgX7 GLY 16 H 0.04 0.20 0.11 -0.55 8.43 8.24 2ofgX7 GLY 16 HA2 -0.01 0.06 0.32 -0.51 4.01 3.86 2ofgX7 GLY 16 HA3 -0.07 0.23 0.45 -0.51 4.01 4.10 2ofgX7 MET 17 H 0.15 0.13 -0.27 -0.55 8.47 7.93 2ofgX7 MET 17 HA 0.21 0.16 0.11 -0.75 4.52 4.24 2ofgX7 MET 17 HB2 0.05 -0.01 -0.12 -0.04 2.15 2.04 2ofgX7 MET 17 HB3 0.02 -0.09 -0.12 -0.04 2.03 1.80 2ofgX7 MET 17 HG2 0.12 0.04 -0.21 -0.04 2.63 2.54 2ofgX7 MET 17 HG3 -0.01 0.00 -0.19 -0.04 2.56 2.33 2ofgX7 MET 17 HE3 -0.54 0.03 -0.16 -0.04 2.10 1.39 2ofgX7 ASP 18 H 0.08 0.09 -0.71 -0.55 8.40 7.31 2ofgX7 ASP 18 HA 0.03 0.06 0.30 -0.75 4.63 4.27 2ofgX7 ASP 18 HB2 0.06 0.18 -0.00 -0.04 2.71 2.91 2ofgX7 ASP 18 HB3 0.06 0.03 -0.12 -0.04 2.70 2.63 2ofgX7 CYS 19 H 0.03 0.20 0.25 -0.55 8.50 8.43 2ofgX7 CYS 19 HA 0.01 0.03 0.58 -0.75 4.58 4.45 2ofgX7 CYS 19 HB2 0.01 0.24 -0.12 -0.04 2.97 3.05 2ofgX7 CYS 19 HB3 0.01 -0.05 -0.09 -0.04 2.97 2.79 2ofgX7 THR 20 H 0.02 0.15 0.17 -0.55 8.28 8.07 2ofgX7 THR 20 HA 0.01 0.09 0.54 -0.75 4.39 4.27 2ofgX7 THR 20 HB 0.02 0.06 0.11 -0.04 4.32 4.47 2ofgX7 THR 20 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 2ofgX7 SER 21 H 0.01 0.19 0.19 -0.55 8.46 8.30 2ofgX7 SER 21 HA -0.00 0.04 0.30 -0.75 4.49 4.07 2ofgX7 SER 21 HB2 0.02 0.13 -0.34 -0.04 3.95 3.72 2ofgX7 SER 21 HB3 0.01 0.08 0.12 -0.04 3.93 4.09 2ofgX7 CYS 22 H -0.00 -0.09 -0.43 -0.55 8.50 7.43 2ofgX7 CYS 22 HA -0.07 0.24 0.69 -0.75 4.58 4.69 2ofgX7 CYS 22 HB2 0.04 -0.07 -0.11 -0.04 2.97 2.78 2ofgX7 CYS 22 HB3 0.03 -0.04 -0.05 -0.04 2.97 2.87 2ofgX7 LYS 23 H 0.00 0.37 -0.01 -0.55 8.42 8.23 2ofgX7 LYS 23 HA -0.02 0.05 0.44 -0.75 4.32 4.04 2ofgX7 LYS 23 HB2 0.00 0.13 0.07 -0.04 1.87 2.04 2ofgX7 LYS 23 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.86 2ofgX7 LYS 23 HG2 -0.01 -0.04 -0.11 -0.04 1.46 1.26 2ofgX7 LYS 23 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 2ofgX7 LYS 23 HD2 -0.00 -0.00 0.09 -0.04 1.69 1.74 2ofgX7 LYS 23 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 2ofgX7 LYS 23 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 2ofgX7 LYS 23 HE3 0.00 -0.02 0.13 -0.04 2.99 3.06 2ofgX7 LEU 24 H -0.01 0.15 -0.10 -0.55 8.37 7.86 2ofgX7 LEU 24 HA -0.02 0.01 0.27 -0.75 4.35 3.86 2ofgX7 LEU 24 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 2ofgX7 LEU 24 HB3 -0.01 0.03 0.10 -0.04 1.64 1.72 2ofgX7 LEU 24 HG -0.01 -0.27 -0.06 -0.04 1.64 1.26 2ofgX7 LEU 24 HD13 -0.01 0.07 -0.20 -0.04 0.93 0.75 2ofgX7 LEU 24 HD23 -0.00 0.03 0.10 -0.04 0.89 0.97 2ofgX7 LYS 25 H -0.03 0.00 -0.75 -0.55 8.42 7.09 2ofgX7 LYS 25 HA -0.03 0.10 0.21 -0.75 4.32 3.84 2ofgX7 LYS 25 HB2 -0.04 -0.08 -0.27 -0.04 1.87 1.44 2ofgX7 LYS 25 HB3 -0.08 0.12 -0.02 -0.04 1.79 1.78 2ofgX7 LYS 25 HG2 -0.08 0.04 -0.07 -0.04 1.46 1.31 2ofgX7 LYS 25 HG3 -0.04 -0.03 -0.00 -0.04 1.46 1.35 2ofgX7 LYS 25 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.63 2ofgX7 LYS 25 HD3 -0.03 0.03 0.05 -0.04 1.68 1.69 2ofgX7 LYS 25 HE2 -0.12 -0.11 0.16 -0.04 2.99 2.88 2ofgX7 LYS 25 HE3 -0.16 -0.00 0.02 -0.04 2.99 2.81 2ofgX7 ILE 26 H -0.05 0.39 -0.34 -0.55 8.25 7.70 2ofgX7 ILE 26 HA -0.05 0.09 0.55 -0.75 4.18 4.02 2ofgX7 ILE 26 HB -0.03 0.01 0.16 -0.04 1.89 1.99 2ofgX7 ILE 26 HG12 -0.07 0.20 -0.00 -0.04 1.49 1.58 2ofgX7 ILE 26 HG13 -0.04 -0.13 -0.06 -0.04 1.21 0.94 2ofgX7 ILE 26 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 2ofgX7 ILE 26 HD13 -0.09 0.01 -0.16 -0.04 0.88 0.59 2ofgX7 GLU 27 H -0.03 0.31 -0.02 -0.55 8.60 8.31 2ofgX7 GLU 27 HA -0.02 0.01 0.14 -0.75 4.29 3.67 2ofgX7 GLU 27 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 2ofgX7 GLU 27 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 2ofgX7 GLU 27 HG2 -0.02 -0.01 -0.14 -0.04 2.34 2.13 2ofgX7 GLU 27 HG3 -0.02 -0.01 -0.04 -0.04 2.34 2.23 2ofgX7 GLY 28 H -0.02 0.46 -0.03 -0.55 8.43 8.29 2ofgX7 GLY 28 HA2 -0.01 0.03 0.47 -0.51 4.01 4.00 2ofgX7 GLY 28 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2ofgX7 SER 29 H -0.02 0.23 -0.97 -0.55 8.46 7.15 2ofgX7 SER 29 HA -0.01 0.10 0.33 -0.75 4.49 4.15 2ofgX7 SER 29 HB2 -0.02 0.13 0.02 -0.04 3.95 4.03 2ofgX7 SER 29 HB3 -0.02 0.09 0.12 -0.04 3.93 4.07 2ofgX7 LEU 30 H -0.01 0.50 0.16 -0.55 8.37 8.48 2ofgX7 LEU 30 HA 0.01 0.05 0.44 -0.75 4.35 4.10 2ofgX7 LEU 30 HB2 -0.00 0.03 -0.07 -0.04 1.64 1.56 2ofgX7 LEU 30 HB3 0.02 -0.04 -0.08 -0.04 1.64 1.50 2ofgX7 LEU 30 HG -0.01 0.23 -0.08 -0.04 1.64 1.74 2ofgX7 LEU 30 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 2ofgX7 LEU 30 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.72 2ofgX7 GLU 31 H -0.00 0.33 -0.14 -0.55 8.60 8.24 2ofgX7 GLU 31 HA 0.00 0.11 0.38 -0.75 4.29 4.02 2ofgX7 GLU 31 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.06 2ofgX7 GLU 31 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 2ofgX7 GLU 31 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 2ofgX7 GLU 31 HG3 -0.00 -0.06 -0.05 -0.04 2.34 2.19 2ofgX7 ARG 32 H -0.00 0.16 -0.51 -0.55 8.46 7.55 2ofgX7 ARG 32 HA 0.00 0.10 0.68 -0.75 4.34 4.37 2ofgX7 ARG 32 HB2 -0.00 -0.03 0.01 -0.04 1.90 1.83 2ofgX7 ARG 32 HB3 -0.00 -0.00 0.02 -0.04 1.80 1.78 2ofgX7 ARG 32 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.61 2ofgX7 ARG 32 HG3 -0.00 -0.01 0.09 -0.04 1.67 1.72 2ofgX7 ARG 32 HD2 -0.00 0.04 -0.27 -0.04 3.22 2.95 2ofgX7 ARG 32 HD3 -0.00 -0.03 -0.09 -0.04 3.22 3.05 2ofgX7 LEU 33 H 0.00 0.28 -0.53 -0.55 8.37 7.58 2ofgX7 LEU 33 HA 0.00 0.10 0.70 -0.75 4.35 4.41 2ofgX7 LEU 33 HB2 0.01 0.08 0.21 -0.04 1.64 1.89 2ofgX7 LEU 33 HB3 0.01 -0.18 0.24 -0.04 1.64 1.67 2ofgX7 LEU 33 HG 0.00 0.18 -0.14 -0.04 1.64 1.64 2ofgX7 LEU 33 HD13 0.01 -0.04 0.01 -0.04 0.93 0.86 2ofgX7 LEU 33 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.72 2ofgX7 LYS 34 H 0.01 0.07 0.17 -0.55 8.42 8.12 2ofgX7 LYS 34 HA 0.01 0.16 0.78 -0.75 4.32 4.52 2ofgX7 LYS 34 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 2ofgX7 LYS 34 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 2ofgX7 LYS 34 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2ofgX7 LYS 34 HG3 0.00 0.13 -0.24 -0.04 1.46 1.32 2ofgX7 LYS 34 HD2 0.00 0.10 -0.05 -0.04 1.69 1.70 2ofgX7 LYS 34 HD3 0.00 -0.17 -0.02 -0.04 1.68 1.46 2ofgX7 LYS 34 HE2 -0.00 0.01 0.03 -0.04 2.99 3.00 2ofgX7 LYS 34 HE3 -0.00 0.00 0.00 -0.04 2.99 2.96 2ofgX7 GLY 35 H 0.01 0.22 0.03 -0.55 8.43 8.15 2ofgX7 GLY 35 HA2 0.02 -0.05 0.25 -0.51 4.01 3.72 2ofgX7 GLY 35 HA3 0.01 0.10 0.01 -0.51 4.01 3.63 2ofgX7 VAL 36 H 0.05 0.38 -0.58 -0.55 8.24 7.54 2ofgX7 VAL 36 HA 0.13 -0.00 0.95 -0.75 4.13 4.45 2ofgX7 VAL 36 HB 0.05 0.09 -0.12 -0.04 2.12 2.10 2ofgX7 VAL 36 HG13 0.02 0.00 -0.22 -0.04 0.97 0.73 2ofgX7 VAL 36 HG23 0.17 -0.01 -0.05 -0.04 0.95 1.02 2ofgX7 ALA 37 H 0.04 0.44 0.37 -0.55 8.40 8.70 2ofgX7 ALA 37 HA 0.01 0.20 0.78 -0.75 4.34 4.59 2ofgX7 ALA 37 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 2ofgX7 GLU 38 H -0.00 0.36 0.34 -0.55 8.60 8.75 2ofgX7 GLU 38 HA -0.01 0.17 0.79 -0.75 4.29 4.49 2ofgX7 GLU 38 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 2ofgX7 GLU 38 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 2ofgX7 GLU 38 HG2 -0.01 0.07 -0.00 -0.04 2.34 2.36 2ofgX7 GLU 38 HG3 -0.00 -0.03 -0.47 -0.04 2.34 1.80 2ofgX7 ALA 39 H -0.03 0.33 0.24 -0.55 8.40 8.40 2ofgX7 ALA 39 HA -0.07 0.08 0.78 -0.75 4.34 4.38 2ofgX7 ALA 39 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.25 2ofgX7 SER 40 H -0.05 0.77 0.38 -0.55 8.46 9.02 2ofgX7 SER 40 HA -0.02 0.00 0.37 -0.75 4.49 4.09 2ofgX7 SER 40 HB2 -0.03 -0.02 -0.02 -0.04 3.95 3.84 2ofgX7 SER 40 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 2ofgX7 VAL 41 H -0.02 0.13 0.13 -0.55 8.24 7.94 2ofgX7 VAL 41 HA -0.02 0.08 0.78 -0.75 4.13 4.21 2ofgX7 VAL 41 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 2ofgX7 VAL 41 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 2ofgX7 VAL 41 HG23 -0.01 0.01 0.11 -0.04 0.95 1.02 2ofgX7 THR 42 H -0.01 0.57 0.20 -0.55 8.28 8.49 2ofgX7 THR 42 HA -0.01 0.16 0.79 -0.75 4.39 4.58 2ofgX7 THR 42 HB -0.01 -0.01 -0.09 -0.04 4.32 4.17 2ofgX7 THR 42 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2ofgX7 VAL 43 H -0.00 0.31 -0.26 -0.55 8.24 7.74 2ofgX7 VAL 43 HA 0.01 0.01 0.36 -0.75 4.13 3.75 2ofgX7 VAL 43 HB 0.00 0.05 0.06 -0.04 2.12 2.19 2ofgX7 VAL 43 HG13 0.01 0.01 0.02 -0.04 0.97 0.98 2ofgX7 VAL 43 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 2ofgX7 ALA 44 H 0.00 0.09 -0.37 -0.55 8.40 7.58 2ofgX7 ALA 44 HA 0.00 0.09 0.25 -0.75 4.34 3.93 2ofgX7 ALA 44 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 2ofgX7 THR 45 H 0.00 -0.04 -0.74 -0.55 8.28 6.96 2ofgX7 THR 45 HA 0.00 0.05 0.11 -0.75 4.39 3.80 2ofgX7 THR 45 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 2ofgX7 THR 45 HG23 0.00 0.01 0.14 -0.04 1.22 1.34 2ofgX7 GLY 46 H 0.01 0.21 0.08 -0.55 8.43 8.18 2ofgX7 GLY 46 HA2 0.02 -0.10 0.34 -0.51 4.01 3.76 2ofgX7 GLY 46 HA3 0.02 0.24 0.59 -0.51 4.01 4.35 2ofgX7 ARG 47 H 0.00 0.36 0.05 -0.55 8.46 8.32 2ofgX7 ARG 47 HA 0.00 0.26 0.80 -0.75 4.34 4.65 2ofgX7 ARG 47 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.88 2ofgX7 ARG 47 HB3 -0.01 -0.00 -0.05 -0.04 1.80 1.70 2ofgX7 ARG 47 HG2 -0.00 -0.04 -0.10 -0.04 1.67 1.49 2ofgX7 ARG 47 HG3 0.00 0.08 0.01 -0.04 1.67 1.73 2ofgX7 ARG 47 HD2 0.00 0.05 -0.85 -0.04 3.22 2.39 2ofgX7 ARG 47 HD3 0.00 -0.07 -0.22 -0.04 3.22 2.89 2ofgX7 LEU 48 H -0.01 0.80 0.26 -0.55 8.37 8.87 2ofgX7 LEU 48 HA -0.02 0.01 0.85 -0.75 4.35 4.43 2ofgX7 LEU 48 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 2ofgX7 LEU 48 HB3 -0.03 0.02 -0.09 -0.04 1.64 1.50 2ofgX7 LEU 48 HG -0.01 -0.00 -0.25 -0.04 1.64 1.34 2ofgX7 LEU 48 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.74 2ofgX7 LEU 48 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.75 2ofgX7 THR 49 H -0.04 0.65 0.31 -0.55 8.28 8.64 2ofgX7 THR 49 HA -0.07 0.17 0.95 -0.75 4.39 4.68 2ofgX7 THR 49 HB -0.04 0.08 0.16 -0.04 4.32 4.48 2ofgX7 THR 49 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 2ofgX7 VAL 50 H -0.19 0.82 0.45 -0.55 8.24 8.77 2ofgX7 VAL 50 HA -0.15 0.07 1.05 -0.75 4.13 4.35 2ofgX7 VAL 50 HB -0.28 0.07 -0.01 -0.04 2.12 1.86 2ofgX7 VAL 50 HG13 -0.10 -0.02 -0.32 -0.04 0.97 0.48 2ofgX7 VAL 50 HG23 -0.76 0.00 -0.13 -0.04 0.95 0.02 2ofgX7 THR 51 H -0.14 0.69 0.32 -0.55 8.28 8.60 2ofgX7 THR 51 HA -0.12 0.29 1.09 -0.75 4.39 4.90 2ofgX7 THR 51 HB -0.03 -0.08 0.17 -0.04 4.32 4.33 2ofgX7 THR 51 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 2ofgX7 TYR 52 H 0.16 0.84 0.31 -0.55 8.29 9.05 2ofgX7 TYR 52 HA -0.00 0.15 1.01 -0.75 4.56 4.96 2ofgX7 TYR 52 HB2 -0.00 0.15 0.02 -0.04 3.06 3.18 2ofgX7 TYR 52 HB3 -0.00 -0.00 -0.24 -0.04 2.98 2.70 2ofgX7 TYR 52 HD2 -0.00 0.13 -0.10 -0.04 7.15 7.13 2ofgX7 TYR 52 HE2 -0.00 0.00 -0.24 -0.04 6.85 6.57 2ofgX7 ASP 53 H 0.10 0.63 0.12 -0.55 8.40 8.70 2ofgX7 ASP 53 HA 0.04 0.13 0.42 -0.75 4.63 4.47 2ofgX7 ASP 53 HB2 0.02 0.08 0.07 -0.04 2.71 2.84 2ofgX7 ASP 53 HB3 0.04 0.18 0.14 -0.04 2.70 3.02 2ofgX7 PRO 54 HA -0.06 0.05 0.79 -0.51 4.44 4.72 2ofgX7 PRO 54 HB2 -0.02 0.04 0.08 -0.04 2.28 2.34 2ofgX7 PRO 54 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 2ofgX7 PRO 54 HG2 -0.00 0.01 0.21 -0.04 2.03 2.21 2ofgX7 PRO 54 HG3 -0.00 0.11 0.15 -0.04 2.03 2.25 2ofgX7 PRO 54 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 2ofgX7 PRO 54 HD3 0.01 0.20 0.29 -0.04 3.65 4.11 2ofgX7 LYS 55 H -0.05 0.19 0.04 -0.55 8.42 8.04 2ofgX7 LYS 55 HA -0.03 -0.00 0.26 -0.75 4.32 3.79 2ofgX7 LYS 55 HB2 -0.02 -0.04 -0.47 -0.04 1.87 1.30 2ofgX7 LYS 55 HB3 -0.01 0.15 0.05 -0.04 1.79 1.93 2ofgX7 LYS 55 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 2ofgX7 LYS 55 HG3 -0.02 0.01 0.07 -0.04 1.46 1.49 2ofgX7 LYS 55 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 2ofgX7 LYS 55 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 2ofgX7 LYS 55 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2ofgX7 LYS 55 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2ofgX7 GLN 56 H -0.02 0.09 -0.38 -0.55 8.47 7.61 2ofgX7 GLN 56 HA -0.01 0.19 0.75 -0.75 4.36 4.54 2ofgX7 GLN 56 HB2 -0.00 0.06 0.06 -0.04 2.15 2.22 2ofgX7 GLN 56 HB3 0.00 -0.07 -0.02 -0.04 2.02 1.89 2ofgX7 GLN 56 HG2 -0.00 0.00 0.08 -0.04 2.40 2.44 2ofgX7 GLN 56 HG3 -0.00 0.04 0.06 -0.04 2.39 2.45 2ofgX7 GLN 56 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2ofgX7 GLN 56 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 2ofgX7 VAL 57 H -0.02 0.02 -0.16 -0.55 8.24 7.52 2ofgX7 VAL 57 HA -0.06 -0.09 0.04 -0.75 4.13 3.27 2ofgX7 VAL 57 HB -0.01 0.24 0.18 -0.04 2.12 2.48 2ofgX7 VAL 57 HG13 -0.04 -0.05 -0.09 -0.04 0.97 0.75 2ofgX7 VAL 57 HG23 -0.02 0.03 -0.37 -0.04 0.95 0.54 2ofgX7 SER 58 H -0.14 0.02 0.01 -0.55 8.46 7.80 2ofgX7 SER 58 HA -0.40 0.24 0.64 -0.75 4.49 4.22 2ofgX7 SER 58 HB2 -0.41 0.37 -0.07 -0.04 3.95 3.81 2ofgX7 SER 58 HB3 -0.35 -0.06 0.17 -0.04 3.93 3.65 2ofgX7 GLU 59 H -0.46 0.24 0.10 -0.55 8.60 7.93 2ofgX7 GLU 59 HA 0.14 0.09 0.34 -0.75 4.29 4.11 2ofgX7 GLU 59 HB2 -0.07 -0.06 0.11 -0.04 2.09 2.03 2ofgX7 GLU 59 HB3 0.00 0.04 -0.00 -0.04 1.99 1.99 2ofgX7 GLU 59 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 2ofgX7 GLU 59 HG3 -0.18 -0.02 0.09 -0.04 2.34 2.19 2ofgX7 ILE 60 H -0.06 0.05 -0.28 -0.55 8.25 7.42 2ofgX7 ILE 60 HA 0.00 0.05 0.28 -0.75 4.18 3.76 2ofgX7 ILE 60 HB -0.02 0.08 -0.05 -0.04 1.89 1.86 2ofgX7 ILE 60 HG12 -0.05 -0.15 0.03 -0.04 1.49 1.27 2ofgX7 ILE 60 HG13 -0.03 0.11 -0.01 -0.04 1.21 1.24 2ofgX7 ILE 60 HG23 -0.01 0.03 -0.00 -0.04 0.93 0.91 2ofgX7 ILE 60 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 2ofgX7 THR 61 H 0.01 0.27 -0.35 -0.55 8.28 7.65 2ofgX7 THR 61 HA 0.02 0.05 0.44 -0.75 4.39 4.15 2ofgX7 THR 61 HB 0.10 0.07 0.03 -0.04 4.32 4.47 2ofgX7 THR 61 HG23 0.04 -0.05 0.06 -0.04 1.22 1.23 2ofgX7 ILE 62 H 0.09 0.28 -0.28 -0.55 8.25 7.79 2ofgX7 ILE 62 HA 0.03 0.09 0.51 -0.75 4.18 4.05 2ofgX7 ILE 62 HB 0.07 0.07 0.07 -0.04 1.89 2.06 2ofgX7 ILE 62 HG12 0.23 0.09 -0.02 -0.04 1.49 1.76 2ofgX7 ILE 62 HG13 0.14 -0.04 -0.08 -0.04 1.21 1.19 2ofgX7 ILE 62 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.80 2ofgX7 ILE 62 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 2ofgX7 GLN 63 H 0.04 0.44 -0.05 -0.55 8.47 8.35 2ofgX7 GLN 63 HA 0.02 -0.02 0.26 -0.75 4.36 3.86 2ofgX7 GLN 63 HB2 0.02 -0.00 0.03 -0.04 2.15 2.15 2ofgX7 GLN 63 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 2ofgX7 GLN 63 HG2 0.01 0.04 -0.18 -0.04 2.40 2.24 2ofgX7 GLN 63 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 2ofgX7 GLN 63 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 2ofgX7 GLN 63 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 2ofgX7 GLU 64 H 0.01 0.74 -0.10 -0.55 8.60 8.71 2ofgX7 GLU 64 HA 0.00 -0.01 0.38 -0.75 4.29 3.91 2ofgX7 GLU 64 HB2 0.01 0.17 0.08 -0.04 2.09 2.30 2ofgX7 GLU 64 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 2ofgX7 GLU 64 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 2ofgX7 GLU 64 HG3 0.00 0.08 -0.02 -0.04 2.34 2.36 2ofgX7 ARG 65 H -0.00 0.30 -0.43 -0.55 8.46 7.78 2ofgX7 ARG 65 HA -0.02 0.09 0.26 -0.75 4.34 3.91 2ofgX7 ARG 65 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 2ofgX7 ARG 65 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.77 2ofgX7 ARG 65 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.61 2ofgX7 ARG 65 HG3 -0.04 -0.06 0.10 -0.04 1.67 1.64 2ofgX7 ARG 65 HD2 -0.08 0.18 -0.22 -0.04 3.22 3.06 2ofgX7 ARG 65 HD3 -0.10 -0.10 -0.36 -0.04 3.22 2.62 2ofgX7 ILE 66 H -0.01 0.38 -0.09 -0.55 8.25 7.98 2ofgX7 ILE 66 HA -0.07 0.04 0.24 -0.75 4.18 3.64 2ofgX7 ILE 66 HB 0.02 0.03 -0.05 -0.04 1.89 1.84 2ofgX7 ILE 66 HG12 0.00 0.20 -0.17 -0.04 1.49 1.48 2ofgX7 ILE 66 HG13 0.01 -0.09 -0.18 -0.04 1.21 0.91 2ofgX7 ILE 66 HG23 0.04 -0.01 -0.28 -0.04 0.93 0.65 2ofgX7 ILE 66 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.61 2ofgX7 ALA 67 H 0.01 0.71 -0.11 -0.55 8.40 8.46 2ofgX7 ALA 67 HA 0.03 0.01 0.53 -0.75 4.34 4.16 2ofgX7 ALA 67 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2ofgX7 ALA 68 H -0.00 0.55 -0.15 -0.55 8.40 8.25 2ofgX7 ALA 68 HA 0.01 0.01 0.50 -0.75 4.34 4.10 2ofgX7 ALA 68 HB3 -0.01 -0.02 0.16 -0.04 1.41 1.50 2ofgX7 LEU 69 H 0.01 0.07 -1.04 -0.55 8.37 6.87 2ofgX7 LEU 69 HA 0.02 0.04 0.28 -0.75 4.35 3.94 2ofgX7 LEU 69 HB2 -0.20 -0.00 0.04 -0.04 1.64 1.43 2ofgX7 LEU 69 HB3 -0.29 -0.10 0.00 -0.04 1.64 1.22 2ofgX7 LEU 69 HG -0.12 0.24 -0.28 -0.04 1.64 1.44 2ofgX7 LEU 69 HD13 -0.39 -0.05 -0.15 -0.04 0.93 0.30 2ofgX7 LEU 69 HD23 -0.08 -0.00 0.12 -0.04 0.89 0.89 2ofgX7 GLY 70 H 0.09 0.35 0.27 -0.55 8.43 8.59 2ofgX7 GLY 70 HA2 0.08 0.01 0.40 -0.51 4.01 4.00 2ofgX7 GLY 70 HA3 0.11 0.07 0.70 -0.51 4.01 4.38 2ofgX7 TYR 71 H 0.24 0.30 0.09 -0.55 8.29 8.37 2ofgX7 TYR 71 HA 0.00 0.12 0.64 -0.75 4.56 4.57 2ofgX7 TYR 71 HB2 0.00 -0.01 0.01 -0.04 3.06 3.03 2ofgX7 TYR 71 HB3 0.00 0.08 0.14 -0.04 2.98 3.16 2ofgX7 TYR 71 HD2 0.00 -0.03 -0.36 -0.04 7.15 6.72 2ofgX7 TYR 71 HE2 0.00 0.07 -0.27 -0.04 6.85 6.61 2ofgX7 THR 72 H 0.13 0.27 0.23 -0.55 8.28 8.36 2ofgX7 THR 72 HA 0.05 0.13 0.74 -0.75 4.39 4.56 2ofgX7 THR 72 HB 0.03 0.03 -0.05 -0.04 4.32 4.29 2ofgX7 THR 72 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2ofgX7 LEU 73 H 0.04 0.27 0.22 -0.55 8.37 8.35 2ofgX7 LEU 73 HA 0.04 0.29 0.85 -0.75 4.35 4.77 2ofgX7 LEU 73 HB2 0.03 -0.03 0.02 -0.04 1.64 1.62 2ofgX7 LEU 73 HB3 0.04 0.02 -0.24 -0.04 1.64 1.42 2ofgX7 LEU 73 HG 0.03 -0.04 -0.26 -0.04 1.64 1.32 2ofgX7 LEU 73 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2ofgX7 LEU 73 HD23 0.03 0.03 -0.00 -0.04 0.89 0.91 2ofgX7 ALA 74 H 0.03 0.51 0.20 -0.55 8.40 8.59 2ofgX7 ALA 74 HA 0.02 0.05 0.51 -0.75 4.34 4.18 2ofgX7 ALA 74 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2ofgX7 GLU 75 H 0.03 0.11 0.08 -0.55 8.60 8.27 2ofgX7 GLU 75 HA 0.05 0.08 0.43 -0.75 4.29 4.10 2ofgX7 GLU 75 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2ofgX7 GLU 75 HB3 0.05 0.04 -0.06 -0.04 1.99 1.97 2ofgX7 GLU 75 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.28 2ofgX7 GLU 75 HG3 0.09 0.03 0.01 -0.04 2.34 2.42 2ofgX7 PRO 76 HA 0.03 0.18 0.43 -0.51 4.44 4.57 2ofgX7 PRO 76 HB2 0.05 0.01 0.12 -0.04 2.28 2.41 2ofgX7 PRO 76 HB3 0.03 0.15 0.16 -0.04 2.02 2.33 2ofgX7 PRO 76 HG2 0.13 -0.03 0.02 -0.04 2.03 2.10 2ofgX7 PRO 76 HG3 0.06 -0.00 -0.02 -0.04 2.03 2.03 2ofgX7 PRO 76 HD2 0.11 -0.02 0.09 -0.04 3.68 3.81 2ofgX7 PRO 76 HD3 0.05 0.25 0.09 -0.04 3.65 4.00