============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 44 0.900 54.648 130.799 4.712 -99.200 -91.000 TYR 54 0.840 69.950 134.635 -1.845 -99.200 -91.000 HIS 78 0.900 64.647 119.933 15.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w1aC1 GLU 13 HA 0.00 0.02 0.24 -0.75 4.29 3.79 2w1aC1 ILE 14 H 0.00 0.24 0.13 -0.55 8.25 8.07 2w1aC1 ILE 14 HA 0.00 0.08 0.48 -0.75 4.18 3.98 2w1aC1 ILE 14 HB 0.00 0.01 0.13 -0.04 1.89 1.98 2w1aC1 ILE 14 HG12 0.00 0.02 0.04 -0.04 1.49 1.51 2w1aC1 ILE 14 HG13 0.00 -0.02 0.09 -0.04 1.21 1.24 2w1aC1 ILE 14 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 2w1aC1 ILE 14 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 2w1aC1 ASP 15 H 0.00 0.18 -0.04 -0.55 8.40 7.99 2w1aC1 ASP 15 HA 0.00 0.09 0.45 -0.75 4.63 4.41 2w1aC1 ASP 15 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 2w1aC1 ASP 15 HB3 0.00 0.05 -0.00 -0.04 2.70 2.70 2w1aC1 THR 16 H 0.00 0.14 -0.36 -0.55 8.28 7.52 2w1aC1 THR 16 HA 0.00 0.08 0.46 -0.75 4.39 4.18 2w1aC1 THR 16 HB 0.00 0.14 0.13 -0.04 4.32 4.55 2w1aC1 THR 16 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 2w1aC1 LEU 17 H 0.00 0.63 0.01 -0.55 8.37 8.47 2w1aC1 LEU 17 HA 0.00 0.03 0.45 -0.75 4.35 4.08 2w1aC1 LEU 17 HB2 0.00 0.04 0.17 -0.04 1.64 1.81 2w1aC1 LEU 17 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2w1aC1 LEU 17 HG 0.00 0.10 0.07 -0.04 1.64 1.77 2w1aC1 LEU 17 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2w1aC1 LEU 17 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2w1aC1 ARG 18 H 0.00 0.61 -0.18 -0.55 8.46 8.33 2w1aC1 ARG 18 HA 0.00 0.02 0.66 -0.75 4.34 4.27 2w1aC1 ARG 18 HB2 0.00 0.14 0.16 -0.04 1.90 2.16 2w1aC1 ARG 18 HB3 0.00 -0.04 0.03 -0.04 1.80 1.74 2w1aC1 ARG 18 HG2 0.00 -0.04 0.06 -0.04 1.67 1.64 2w1aC1 ARG 18 HG3 0.00 0.07 0.06 -0.04 1.67 1.75 2w1aC1 ARG 18 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2w1aC1 ARG 18 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2w1aC1 GLU 19 H 0.00 0.37 -0.29 -0.55 8.60 8.13 2w1aC1 GLU 19 HA 0.00 0.02 0.50 -0.75 4.29 4.05 2w1aC1 GLU 20 H 0.00 0.30 -0.30 -0.55 8.60 8.06 2w1aC1 GLU 20 HA 0.00 0.10 0.78 -0.75 4.29 4.42 2w1aC1 GLU 20 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 2w1aC1 GLU 20 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 2w1aC1 GLU 20 HG2 0.00 0.07 0.16 -0.04 2.34 2.53 2w1aC1 GLU 20 HG3 0.00 0.03 -0.05 -0.04 2.34 2.29 2w1aC1 ILE 21 H 0.00 0.40 -0.03 -0.55 8.25 8.08 2w1aC1 ILE 21 HA 0.00 0.04 0.63 -0.75 4.18 4.10 2w1aC1 ILE 21 HB 0.00 0.09 0.25 -0.04 1.89 2.19 2w1aC1 ILE 21 HG12 0.00 -0.03 0.09 -0.04 1.49 1.51 2w1aC1 ILE 21 HG13 0.00 0.03 0.09 -0.04 1.21 1.30 2w1aC1 ILE 21 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.77 2w1aC1 ILE 21 HD13 0.00 -0.00 0.02 -0.04 0.88 0.85 2w1aC1 ASP 22 H 0.00 0.50 -0.25 -0.55 8.40 8.10 2w1aC1 ASP 22 HA 0.00 0.02 0.38 -0.75 4.63 4.28 2w1aC1 ASP 22 HB2 0.00 0.19 0.13 -0.04 2.71 3.00 2w1aC1 ASP 22 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 2w1aC1 ARG 23 H 0.00 0.33 -0.16 -0.55 8.46 8.08 2w1aC1 ARG 23 HA 0.00 0.04 0.48 -0.75 4.34 4.11 2w1aC1 LEU 24 H 0.00 0.59 -0.20 -0.55 8.37 8.21 2w1aC1 LEU 24 HA 0.00 0.01 0.51 -0.75 4.35 4.12 2w1aC1 LEU 24 HB2 0.00 0.11 0.27 -0.04 1.64 1.99 2w1aC1 LEU 24 HB3 0.01 -0.06 0.05 -0.04 1.64 1.59 2w1aC1 LEU 24 HG 0.00 0.08 0.09 -0.04 1.64 1.78 2w1aC1 LEU 24 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2w1aC1 LEU 24 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2w1aC1 ASP 25 H 0.00 0.69 -0.06 -0.55 8.40 8.48 2w1aC1 ASP 25 HA 0.00 -0.00 0.48 -0.75 4.63 4.35 2w1aC1 ASP 25 HB2 -0.00 0.12 0.15 -0.04 2.71 2.94 2w1aC1 ASP 25 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 2w1aC1 ALA 26 H 0.00 0.45 -0.24 -0.55 8.40 8.06 2w1aC1 ALA 26 HA 0.00 0.06 0.64 -0.75 4.34 4.29 2w1aC1 ALA 26 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 2w1aC1 GLU 27 H 0.00 0.34 -0.23 -0.55 8.60 8.17 2w1aC1 GLU 27 HA 0.00 0.06 0.57 -0.75 4.29 4.17 2w1aC1 GLU 27 HB2 0.00 0.26 0.24 -0.04 2.09 2.56 2w1aC1 GLU 27 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 2w1aC1 GLU 27 HG2 0.01 -0.03 0.00 -0.04 2.34 2.27 2w1aC1 GLU 27 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 2w1aC1 ILE 28 H 0.01 0.66 0.08 -0.55 8.25 8.45 2w1aC1 ILE 28 HA 0.01 0.03 0.49 -0.75 4.18 3.96 2w1aC1 ILE 28 HB 0.00 0.05 0.18 -0.04 1.89 2.08 2w1aC1 ILE 28 HG12 0.02 -0.04 0.05 -0.04 1.49 1.47 2w1aC1 ILE 28 HG13 0.01 0.13 0.13 -0.04 1.21 1.44 2w1aC1 ILE 28 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.79 2w1aC1 ILE 28 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2w1aC1 LEU 29 H 0.00 0.48 -0.19 -0.55 8.37 8.11 2w1aC1 LEU 29 HA -0.00 0.01 0.40 -0.75 4.35 4.00 2w1aC1 LEU 29 HB2 -0.00 0.12 0.20 -0.04 1.64 1.92 2w1aC1 LEU 29 HB3 -0.00 0.06 0.15 -0.04 1.64 1.81 2w1aC1 LEU 29 HG -0.00 -0.01 -0.16 -0.04 1.64 1.42 2w1aC1 LEU 29 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 2w1aC1 LEU 29 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 2w1aC1 ALA 30 H 0.00 0.33 -0.46 -0.55 8.40 7.73 2w1aC1 ALA 30 HA 0.00 0.03 0.45 -0.75 4.34 4.07 2w1aC1 ALA 30 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2w1aC1 LEU 31 H 0.01 0.49 -0.08 -0.55 8.37 8.24 2w1aC1 LEU 31 HA 0.01 0.03 0.60 -0.75 4.35 4.23 2w1aC1 LEU 31 HB2 0.02 0.09 0.20 -0.04 1.64 1.90 2w1aC1 LEU 31 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 2w1aC1 LEU 31 HG 0.01 0.08 0.09 -0.04 1.64 1.78 2w1aC1 LEU 31 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2w1aC1 LEU 31 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2w1aC1 VAL 32 H 0.01 0.70 -0.06 -0.55 8.24 8.34 2w1aC1 VAL 32 HA 0.01 -0.00 0.46 -0.75 4.13 3.84 2w1aC1 VAL 32 HB -0.00 0.09 0.13 -0.04 2.12 2.30 2w1aC1 VAL 32 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2w1aC1 VAL 32 HG23 -0.00 0.04 0.02 -0.04 0.95 0.96 2w1aC1 LYS 33 H 0.00 0.54 -0.14 -0.55 8.42 8.27 2w1aC1 LYS 33 HA -0.00 0.03 0.49 -0.75 4.32 4.08 2w1aC1 LYS 33 HB2 0.00 0.13 0.20 -0.04 1.87 2.16 2w1aC1 LYS 33 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 2w1aC1 LYS 33 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.43 2w1aC1 LYS 33 HG3 -0.00 0.14 0.10 -0.04 1.46 1.66 2w1aC1 LYS 33 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2w1aC1 LYS 33 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2w1aC1 LYS 33 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2w1aC1 LYS 33 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2w1aC1 ARG 34 H 0.01 0.45 -0.19 -0.55 8.46 8.17 2w1aC1 ARG 34 HA 0.01 0.00 0.41 -0.75 4.34 4.00 2w1aC1 ARG 34 HB2 0.01 0.05 0.17 -0.04 1.90 2.08 2w1aC1 ARG 34 HB3 0.01 0.13 0.22 -0.04 1.80 2.12 2w1aC1 ARG 34 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 2w1aC1 ARG 34 HG3 0.01 -0.02 -0.17 -0.04 1.67 1.46 2w1aC1 ARG 34 HD2 0.01 -0.07 0.12 -0.04 3.22 3.24 2w1aC1 ARG 34 HD3 0.00 0.01 0.05 -0.04 3.22 3.25 2w1aC1 ARG 35 H 0.01 0.59 -0.12 -0.55 8.46 8.39 2w1aC1 ARG 35 HA 0.01 -0.04 0.41 -0.75 4.34 3.98 2w1aC1 ARG 35 HB2 0.02 0.13 0.16 -0.04 1.90 2.17 2w1aC1 ARG 35 HB3 0.02 0.12 0.10 -0.04 1.80 1.99 2w1aC1 ARG 35 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.57 2w1aC1 ARG 35 HG3 0.03 -0.04 0.04 -0.04 1.67 1.67 2w1aC1 ARG 35 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.22 2w1aC1 ARG 35 HD3 0.03 0.04 -0.03 -0.04 3.22 3.22 2w1aC1 ALA 36 H 0.01 0.49 -0.20 -0.55 8.40 8.15 2w1aC1 ALA 36 HA 0.01 -0.02 0.41 -0.75 4.34 3.98 2w1aC1 ALA 36 HB3 0.00 0.08 0.07 -0.04 1.41 1.52 2w1aC1 GLU 37 H 0.00 0.40 -0.18 -0.55 8.60 8.28 2w1aC1 GLU 37 HA 0.00 0.05 0.53 -0.75 4.29 4.13 2w1aC1 GLU 37 HB2 0.00 0.15 0.17 -0.04 2.09 2.38 2w1aC1 GLU 37 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 2w1aC1 GLU 37 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 2w1aC1 GLU 37 HG3 0.00 0.22 0.09 -0.04 2.34 2.61 2w1aC1 VAL 38 H 0.01 0.46 -0.07 -0.55 8.24 8.08 2w1aC1 VAL 38 HA 0.01 0.02 0.49 -0.75 4.13 3.89 2w1aC1 VAL 38 HB 0.01 0.10 0.18 -0.04 2.12 2.37 2w1aC1 VAL 38 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 2w1aC1 VAL 38 HG23 0.01 0.06 0.03 -0.04 0.95 1.01 2w1aC1 SER 39 H 0.01 0.69 0.02 -0.55 8.46 8.64 2w1aC1 SER 39 HA 0.01 -0.04 0.46 -0.75 4.49 4.17 2w1aC1 SER 39 HB2 0.01 0.03 0.14 -0.04 3.95 4.08 2w1aC1 SER 39 HB3 0.01 0.16 0.21 -0.04 3.93 4.28 2w1aC1 LYS 40 H 0.01 0.53 -0.13 -0.55 8.42 8.26 2w1aC1 LYS 40 HA 0.01 0.08 0.46 -0.75 4.32 4.11 2w1aC1 LYS 40 HB2 0.01 0.32 0.30 -0.04 1.87 2.45 2w1aC1 LYS 40 HB3 0.01 0.00 0.11 -0.04 1.79 1.87 2w1aC1 LYS 40 HG2 0.01 -0.10 0.02 -0.04 1.46 1.34 2w1aC1 LYS 40 HG3 0.01 0.04 0.13 -0.04 1.46 1.59 2w1aC1 LYS 40 HD2 0.00 -0.05 0.04 -0.04 1.69 1.65 2w1aC1 LYS 40 HD3 0.00 -0.08 0.03 -0.04 1.68 1.59 2w1aC1 LYS 40 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 2w1aC1 LYS 40 HE3 0.00 0.22 0.16 -0.04 2.99 3.34 2w1aC1 ALA 41 H 0.01 0.43 -0.27 -0.55 8.40 8.02 2w1aC1 ALA 41 HA 0.01 0.00 0.48 -0.75 4.34 4.08 2w1aC1 ALA 41 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2w1aC1 ILE 42 H 0.01 0.51 -0.12 -0.55 8.25 8.10 2w1aC1 ILE 42 HA 0.01 0.01 0.54 -0.75 4.18 3.99 2w1aC1 ILE 42 HB 0.01 0.15 0.19 -0.04 1.89 2.20 2w1aC1 ILE 42 HG12 0.01 -0.07 0.04 -0.04 1.49 1.42 2w1aC1 ILE 42 HG13 0.01 0.18 0.10 -0.04 1.21 1.45 2w1aC1 ILE 42 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 2w1aC1 ILE 42 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.76 2w1aC1 GLY 43 H 0.01 0.59 -0.04 -0.55 8.43 8.45 2w1aC1 GLY 43 HA2 0.01 0.04 0.47 -0.51 4.01 4.02 2w1aC1 GLY 43 HA3 0.01 0.13 0.34 -0.51 4.01 3.98 2w1aC1 LYS 44 H 0.01 0.48 -0.18 -0.55 8.42 8.17 2w1aC1 LYS 44 HA 0.01 0.04 0.53 -0.75 4.32 4.13 2w1aC1 LYS 44 HB2 0.01 0.14 0.15 -0.04 1.87 2.12 2w1aC1 LYS 44 HB3 0.01 0.05 0.16 -0.04 1.79 1.96 2w1aC1 LYS 44 HG2 0.00 -0.03 -0.11 -0.04 1.46 1.28 2w1aC1 LYS 44 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2w1aC1 LYS 44 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 2w1aC1 LYS 44 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2w1aC1 LYS 44 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2w1aC1 LYS 44 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2w1aC1 ALA 45 H 0.01 0.55 -0.09 -0.55 8.40 8.31 2w1aC1 ALA 45 HA 0.00 0.01 0.49 -0.75 4.34 4.09 2w1aC1 ALA 45 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 2w1aC1 ARG 46 H 0.01 0.57 -0.13 -0.55 8.46 8.35 2w1aC1 ARG 46 HA 0.01 0.00 0.41 -0.75 4.34 4.01 2w1aC1 ARG 46 HB2 0.01 -0.04 0.07 -0.04 1.90 1.89 2w1aC1 ARG 46 HB3 0.01 0.14 0.10 -0.04 1.80 2.00 2w1aC1 ARG 46 HG2 0.01 0.10 -0.42 -0.04 1.67 1.32 2w1aC1 ARG 46 HG3 0.01 -0.09 -0.02 -0.04 1.67 1.53 2w1aC1 ARG 46 HD2 0.01 -0.17 -0.08 -0.04 3.22 2.94 2w1aC1 ARG 46 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.06 2w1aC1 MET 47 H 0.01 0.58 -0.13 -0.55 8.47 8.38 2w1aC1 MET 47 HA 0.01 0.21 0.37 -0.75 4.52 4.35 2w1aC1 MET 47 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 2w1aC1 MET 47 HB3 0.01 -0.09 0.00 -0.04 2.03 1.91 2w1aC1 MET 47 HG2 0.01 0.09 -0.28 -0.04 2.63 2.41 2w1aC1 MET 47 HG3 0.01 0.27 0.09 -0.04 2.56 2.89 2w1aC1 MET 47 HE3 0.01 -0.03 -0.03 -0.04 2.10 2.01 2w1aC1 ALA 48 H 0.01 0.48 -0.32 -0.55 8.40 8.01 2w1aC1 ALA 48 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 2w1aC1 ALA 48 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2w1aC1 SER 49 H 0.00 0.36 -0.33 -0.55 8.46 7.95 2w1aC1 SER 49 HA 0.00 0.09 0.56 -0.75 4.49 4.38 2w1aC1 SER 49 HB2 0.00 -0.08 0.19 -0.04 3.95 4.03 2w1aC1 SER 49 HB3 0.00 -0.01 0.10 -0.04 3.93 3.99 2w1aC1 GLY 50 H 0.00 0.43 -0.69 -0.55 8.43 7.62 2w1aC1 GLY 50 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2w1aC1 GLY 50 HA3 0.00 -0.02 0.45 -0.51 4.01 3.93 2w1aC1 GLY 51 H 0.00 0.43 -0.19 -0.55 8.43 8.13 2w1aC1 GLY 51 HA2 0.01 0.01 0.44 -0.51 4.01 3.96 2w1aC1 GLY 51 HA3 0.01 0.01 0.16 -0.51 4.01 3.68 2w1aC1 THR 52 H 0.01 0.02 0.08 -0.55 8.28 7.84 2w1aC1 THR 52 HA 0.01 0.12 0.43 -0.75 4.39 4.19 2w1aC1 THR 52 HB 0.01 -0.13 0.17 -0.04 4.32 4.33 2w1aC1 THR 52 HG23 0.01 -0.00 0.07 -0.04 1.22 1.26 2w1aC1 ARG 53 H 0.01 0.05 0.17 -0.55 8.46 8.14 2w1aC1 ARG 53 HA 0.01 0.17 0.48 -0.75 4.34 4.25 2w1aC1 ARG 53 HB2 0.01 -0.01 0.17 -0.04 1.90 2.03 2w1aC1 ARG 53 HB3 0.02 -0.08 0.10 -0.04 1.80 1.80 2w1aC1 ARG 53 HG2 0.01 0.07 0.07 -0.04 1.67 1.78 2w1aC1 ARG 53 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 2w1aC1 ARG 53 HD2 0.02 -0.10 -0.09 -0.04 3.22 3.00 2w1aC1 ARG 53 HD3 0.02 0.07 -0.03 -0.04 3.22 3.24 2w1aC1 LEU 54 H 0.02 0.04 0.07 -0.55 8.37 7.95 2w1aC1 LEU 54 HA 0.02 0.23 0.74 -0.75 4.35 4.59 2w1aC1 LEU 54 HB2 0.04 -0.05 -0.04 -0.04 1.64 1.55 2w1aC1 LEU 54 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2w1aC1 LEU 54 HG 0.02 -0.08 -0.09 -0.04 1.64 1.44 2w1aC1 LEU 54 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 2w1aC1 LEU 54 HD23 0.02 0.08 -0.18 -0.04 0.89 0.77 2w1aC1 VAL 55 H 0.03 0.23 0.05 -0.55 8.24 8.00 2w1aC1 VAL 55 HA 0.05 0.17 0.84 -0.75 4.13 4.44 2w1aC1 VAL 55 HB 0.02 -0.02 0.14 -0.04 2.12 2.21 2w1aC1 VAL 55 HG13 0.03 -0.05 -0.05 -0.04 0.97 0.86 2w1aC1 VAL 55 HG23 0.02 0.06 -0.24 -0.04 0.95 0.74 2w1aC1 HIS 56 H 0.14 0.26 0.07 -0.55 8.41 8.33 2w1aC1 HIS 56 HA 0.01 0.08 0.20 -0.75 4.63 4.16 2w1aC1 HIS 56 HB2 0.01 0.06 0.11 -0.04 3.26 3.40 2w1aC1 HIS 56 HB3 0.01 -0.00 0.11 -0.04 3.20 3.27 2w1aC1 HIS 56 HD2 0.01 0.01 -0.10 -0.04 6.97 6.84 2w1aC1 HIS 56 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 2w1aC1 SER 57 H 0.08 0.13 -0.05 -0.55 8.46 8.07 2w1aC1 SER 57 HA -0.04 0.10 0.41 -0.75 4.49 4.21 2w1aC1 SER 57 HB2 0.01 0.06 0.06 -0.04 3.95 4.05 2w1aC1 SER 57 HB3 0.05 0.03 0.09 -0.04 3.93 4.05 2w1aC1 ARG 58 H 0.00 0.15 -0.30 -0.55 8.46 7.76 2w1aC1 ARG 58 HA -0.01 0.10 0.63 -0.75 4.34 4.31 2w1aC1 ARG 58 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 2w1aC1 ARG 58 HB3 0.00 0.12 0.14 -0.04 1.80 2.02 2w1aC1 ARG 58 HG2 0.01 0.05 -0.02 -0.04 1.67 1.67 2w1aC1 ARG 58 HG3 0.00 0.01 -0.20 -0.04 1.67 1.44 2w1aC1 ARG 58 HD2 -0.00 -0.09 0.10 -0.04 3.22 3.20 2w1aC1 ARG 58 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 2w1aC1 GLU 59 H -0.03 0.46 0.01 -0.55 8.60 8.49 2w1aC1 GLU 59 HA -0.01 0.05 0.47 -0.75 4.29 4.04 2w1aC1 GLU 59 HB2 -0.10 0.10 0.09 -0.04 2.09 2.15 2w1aC1 GLU 59 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.92 2w1aC1 GLU 59 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 2w1aC1 GLU 59 HG3 -0.00 0.03 0.03 -0.04 2.34 2.37 2w1aC1 MET 60 H -0.12 0.36 -0.30 -0.55 8.47 7.86 2w1aC1 MET 60 HA -0.07 0.05 0.57 -0.75 4.52 4.31 2w1aC1 MET 60 HB2 -0.08 0.11 0.14 -0.04 2.15 2.27 2w1aC1 MET 60 HB3 -0.05 -0.01 -0.02 -0.04 2.03 1.91 2w1aC1 MET 60 HG2 -0.10 -0.01 0.02 -0.04 2.63 2.49 2w1aC1 MET 60 HG3 -0.31 0.03 0.01 -0.04 2.56 2.24 2w1aC1 MET 60 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2w1aC1 LYS 61 H -0.03 0.36 -0.17 -0.55 8.42 8.03 2w1aC1 LYS 61 HA -0.01 0.02 0.50 -0.75 4.32 4.08 2w1aC1 LYS 61 HB2 -0.01 0.16 0.20 -0.04 1.87 2.18 2w1aC1 LYS 61 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.74 2w1aC1 LYS 61 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 2w1aC1 LYS 61 HG3 -0.01 0.14 0.15 -0.04 1.46 1.70 2w1aC1 LYS 61 HD2 -0.01 -0.02 0.08 -0.04 1.69 1.70 2w1aC1 LYS 61 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 2w1aC1 LYS 61 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2w1aC1 LYS 61 HE3 -0.00 0.10 -0.08 -0.04 2.99 2.96 2w1aC1 VAL 62 H 0.00 0.43 -0.18 -0.55 8.24 7.93 2w1aC1 VAL 62 HA 0.04 0.05 0.42 -0.75 4.13 3.89 2w1aC1 VAL 62 HB 0.03 0.07 0.11 -0.04 2.12 2.29 2w1aC1 VAL 62 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 2w1aC1 VAL 62 HG23 0.02 0.05 -0.02 -0.04 0.95 0.97 2w1aC1 ILE 63 H 0.02 0.48 -0.18 -0.55 8.25 8.02 2w1aC1 ILE 63 HA 0.09 -0.01 0.48 -0.75 4.18 3.99 2w1aC1 ILE 63 HB -0.00 0.11 0.20 -0.04 1.89 2.15 2w1aC1 ILE 63 HG12 0.01 -0.03 0.07 -0.04 1.49 1.49 2w1aC1 ILE 63 HG13 0.01 0.07 0.03 -0.04 1.21 1.27 2w1aC1 ILE 63 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.78 2w1aC1 ILE 63 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.75 2w1aC1 GLU 64 H 0.01 0.47 -0.26 -0.55 8.60 8.28 2w1aC1 GLU 64 HA 0.02 -0.00 0.37 -0.75 4.29 3.92 2w1aC1 GLU 64 HB2 -0.01 0.13 0.22 -0.04 2.09 2.39 2w1aC1 GLU 64 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.89 2w1aC1 GLU 64 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 2w1aC1 GLU 64 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2w1aC1 ARG 65 H -0.02 0.47 -0.18 -0.55 8.46 8.17 2w1aC1 ARG 65 HA -0.08 0.06 0.50 -0.75 4.34 4.07 2w1aC1 ARG 65 HB2 -0.17 -0.04 0.19 -0.04 1.90 1.83 2w1aC1 ARG 65 HB3 -0.08 0.01 0.11 -0.04 1.80 1.79 2w1aC1 ARG 65 HG2 -0.09 0.18 0.07 -0.04 1.67 1.79 2w1aC1 ARG 65 HG3 -0.37 -0.04 -0.05 -0.04 1.67 1.17 2w1aC1 ARG 65 HD2 -0.10 -0.05 0.01 -0.04 3.22 3.04 2w1aC1 ARG 65 HD3 -0.06 0.06 -0.02 -0.04 3.22 3.16 2w1aC1 TYR 66 H 0.09 0.35 -0.66 -0.55 8.29 7.53 2w1aC1 TYR 66 HA -0.00 0.16 0.78 -0.75 4.56 4.75 2w1aC1 TYR 66 HB2 -0.01 0.16 0.01 -0.04 3.06 3.18 2w1aC1 TYR 66 HB3 -0.01 -0.13 0.19 -0.04 2.98 3.00 2w1aC1 TYR 66 HD2 -0.01 0.11 0.04 -0.04 7.15 7.25 2w1aC1 TYR 66 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 2w1aC1 SER 67 H 0.03 0.56 -0.01 -0.55 8.46 8.50 2w1aC1 SER 67 HA 0.05 0.05 0.40 -0.75 4.49 4.24 2w1aC1 SER 67 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 2w1aC1 SER 67 HB3 0.03 0.04 0.17 -0.04 3.93 4.12 2w1aC1 GLU 68 H 0.02 0.13 -0.45 -0.55 8.60 7.75 2w1aC1 GLU 68 HA 0.01 0.10 0.53 -0.75 4.29 4.17 2w1aC1 GLU 68 HB2 0.01 0.03 -0.05 -0.04 2.09 2.03 2w1aC1 GLU 68 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 2w1aC1 GLU 68 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2w1aC1 GLU 68 HG3 -0.03 0.04 -0.04 -0.04 2.34 2.26 2w1aC1 LEU 69 H 0.06 0.37 -0.24 -0.55 8.37 8.02 2w1aC1 LEU 69 HA 0.03 0.08 0.44 -0.75 4.35 4.15 2w1aC1 LEU 69 HB2 0.07 0.09 0.08 -0.04 1.64 1.83 2w1aC1 LEU 69 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 2w1aC1 LEU 69 HG 0.13 -0.01 0.05 -0.04 1.64 1.77 2w1aC1 LEU 69 HD13 0.13 -0.00 0.03 -0.04 0.93 1.05 2w1aC1 LEU 69 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2w1aC1 GLY 70 H 0.03 0.29 -0.55 -0.55 8.43 7.65 2w1aC1 GLY 70 HA2 0.01 0.11 0.27 -0.51 4.01 3.89 2w1aC1 GLY 70 HA3 0.01 0.16 0.76 -0.51 4.01 4.44 2w1aC1 PRO 71 HA 0.01 0.07 0.45 -0.51 4.44 4.46 2w1aC1 PRO 71 HB2 0.00 0.03 0.02 -0.04 2.28 2.30 2w1aC1 PRO 71 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2w1aC1 PRO 71 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 2w1aC1 PRO 71 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 2w1aC1 PRO 71 HD2 0.01 0.17 0.24 -0.04 3.68 4.05 2w1aC1 PRO 71 HD3 0.01 0.14 0.23 -0.04 3.65 3.99 2w1aC1 ASP 72 H 0.01 0.22 -0.35 -0.55 8.40 7.73 2w1aC1 ASP 72 HA -0.01 0.10 0.50 -0.75 4.63 4.47 2w1aC1 ASP 72 HB2 0.00 0.11 -0.04 -0.04 2.71 2.74 2w1aC1 ASP 72 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 2w1aC1 GLY 73 H 0.02 0.50 -0.46 -0.55 8.43 7.94 2w1aC1 GLY 73 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 2w1aC1 GLY 73 HA3 0.07 0.34 0.25 -0.51 4.01 4.16 2w1aC1 LYS 74 H 0.02 0.26 -0.10 -0.55 8.42 8.04 2w1aC1 LYS 74 HA 0.02 0.12 0.50 -0.75 4.32 4.21 2w1aC1 LYS 74 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 2w1aC1 LYS 74 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 2w1aC1 LYS 74 HG2 0.00 0.15 0.08 -0.04 1.46 1.66 2w1aC1 LYS 74 HG3 -0.00 -0.02 -0.15 -0.04 1.46 1.25 2w1aC1 LYS 74 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2w1aC1 LYS 74 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2w1aC1 LYS 74 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2w1aC1 LYS 74 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 2w1aC1 ASP 75 H -0.02 0.17 -0.47 -0.55 8.40 7.54 2w1aC1 ASP 75 HA -0.03 0.05 0.49 -0.75 4.63 4.39 2w1aC1 ASP 75 HB2 -0.03 0.15 0.06 -0.04 2.71 2.86 2w1aC1 ASP 75 HB3 -0.03 0.00 0.00 -0.04 2.70 2.64 2w1aC1 LEU 76 H -0.08 0.38 -0.14 -0.55 8.37 7.97 2w1aC1 LEU 76 HA -0.13 0.06 0.63 -0.75 4.35 4.15 2w1aC1 LEU 76 HB2 -0.13 0.02 0.12 -0.04 1.64 1.62 2w1aC1 LEU 76 HB3 -0.27 0.13 0.20 -0.04 1.64 1.67 2w1aC1 LEU 76 HG -0.62 0.01 -0.19 -0.04 1.64 0.79 2w1aC1 LEU 76 HD13 -0.14 -0.02 0.05 -0.04 0.93 0.78 2w1aC1 LEU 76 HD23 -0.14 -0.00 0.00 -0.04 0.89 0.71 2w1aC1 ALA 77 H -0.18 0.56 -0.06 -0.55 8.40 8.17 2w1aC1 ALA 77 HA -0.26 0.05 0.43 -0.75 4.34 3.80 2w1aC1 ALA 77 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 2w1aC1 ILE 78 H -0.05 0.61 -0.08 -0.55 8.25 8.18 2w1aC1 ILE 78 HA -0.02 -0.01 0.38 -0.75 4.18 3.78 2w1aC1 ILE 78 HB -0.03 0.07 0.13 -0.04 1.89 2.02 2w1aC1 ILE 78 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.41 2w1aC1 ILE 78 HG13 -0.01 0.12 0.11 -0.04 1.21 1.39 2w1aC1 ILE 78 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2w1aC1 ILE 78 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.77 2w1aC1 LEU 79 H -0.06 0.37 -0.45 -0.55 8.37 7.68 2w1aC1 LEU 79 HA -0.03 0.00 0.49 -0.75 4.35 4.06 2w1aC1 LEU 79 HB2 -0.05 0.20 0.20 -0.04 1.64 1.95 2w1aC1 LEU 79 HB3 -0.08 0.16 0.15 -0.04 1.64 1.83 2w1aC1 LEU 79 HG -0.03 -0.05 0.05 -0.04 1.64 1.57 2w1aC1 LEU 79 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 2w1aC1 LEU 79 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.64 2w1aC1 LEU 80 H -0.09 0.48 -0.17 -0.55 8.37 8.05 2w1aC1 LEU 80 HA -0.04 0.03 0.50 -0.75 4.35 4.09 2w1aC1 LEU 80 HB2 -0.07 0.11 0.15 -0.04 1.64 1.78 2w1aC1 LEU 80 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.54 2w1aC1 LEU 80 HG -0.17 0.23 0.06 -0.04 1.64 1.72 2w1aC1 LEU 80 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 2w1aC1 LEU 80 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 2w1aC1 LEU 81 H -0.02 0.59 -0.08 -0.55 8.37 8.31 2w1aC1 LEU 81 HA 0.00 0.01 0.58 -0.75 4.35 4.19 2w1aC1 LEU 81 HB2 -0.00 0.11 0.13 -0.04 1.64 1.84 2w1aC1 LEU 81 HB3 0.00 -0.06 0.01 -0.04 1.64 1.56 2w1aC1 LEU 81 HG 0.01 0.17 -0.01 -0.04 1.64 1.77 2w1aC1 LEU 81 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2w1aC1 LEU 81 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 2w1aC1 ARG 82 H -0.01 0.55 -0.18 -0.55 8.46 8.26 2w1aC1 ARG 82 HA 0.00 0.15 0.29 -0.75 4.34 4.03 2w1aC1 ARG 82 HB2 -0.02 0.17 0.15 -0.04 1.90 2.17 2w1aC1 ARG 82 HB3 -0.01 -0.07 -0.12 -0.04 1.80 1.56 2w1aC1 ARG 82 HG2 0.00 -0.06 -0.05 -0.04 1.67 1.52 2w1aC1 ARG 82 HG3 -0.00 0.09 0.05 -0.04 1.67 1.76 2w1aC1 ARG 82 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.06 2w1aC1 ARG 82 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2w1aC1 LEU 83 H -0.01 0.40 -0.23 -0.55 8.37 7.97 2w1aC1 LEU 83 HA -0.01 0.01 0.41 -0.75 4.35 4.01 2w1aC1 LEU 83 HB2 -0.01 0.10 0.14 -0.04 1.64 1.82 2w1aC1 LEU 83 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 2w1aC1 LEU 83 HG -0.02 0.09 0.07 -0.04 1.64 1.74 2w1aC1 LEU 83 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2w1aC1 LEU 83 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 2w1aC1 GLY 84 H -0.00 0.27 -0.39 -0.55 8.43 7.76 2w1aC1 GLY 84 HA2 0.00 0.11 0.63 -0.51 4.01 4.24 2w1aC1 GLY 84 HA3 0.01 -0.04 0.34 -0.51 4.01 3.80 2w1aC1 ARG 85 H 0.01 0.59 0.15 -0.55 8.46 8.66 2w1aC1 ARG 85 HA 0.01 0.18 0.83 -0.75 4.34 4.61 2w1aC1 ARG 85 HB2 0.02 -0.05 0.08 -0.04 1.90 1.90 2w1aC1 ARG 85 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 2w1aC1 ARG 85 HG2 0.02 -0.16 -0.01 -0.04 1.67 1.48 2w1aC1 ARG 85 HG3 0.01 0.07 0.11 -0.04 1.67 1.82 2w1aC1 ARG 85 HD2 0.02 0.27 -0.21 -0.04 3.22 3.25 2w1aC1 ARG 85 HD3 0.02 -0.07 -0.24 -0.04 3.22 2.89 2w1aC1 GLY 86 H 0.01 0.32 -0.17 -0.55 8.43 8.04 2w1aC1 GLY 86 HA2 0.00 0.11 0.32 -0.51 4.01 3.93 2w1aC1 GLY 86 HA3 0.02 0.06 0.44 -0.51 4.01 4.02 2w1aC1 ARG 87 H 0.01 0.09 0.12 -0.55 8.46 8.13 2w1aC1 ARG 87 HA 0.05 0.05 0.64 -0.75 4.34 4.33 2w1aC1 ARG 87 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.88 2w1aC1 ARG 87 HB3 0.16 0.09 -0.02 -0.04 1.80 1.99 2w1aC1 ARG 87 HG2 -0.02 -0.00 0.02 -0.04 1.67 1.63 2w1aC1 ARG 87 HG3 -0.02 -0.00 -0.03 -0.04 1.67 1.58 2w1aC1 ARG 87 HD2 -0.09 -0.00 -0.01 -0.04 3.22 3.07 2w1aC1 ARG 87 HD3 -0.10 0.00 0.02 -0.04 3.22 3.10 2w1aC1 LEU 88 H 0.08 0.08 0.12 -0.55 8.37 8.10 2w1aC1 LEU 88 HA 0.04 0.06 0.39 -0.75 4.35 4.09 2w1aC1 LEU 88 HB2 0.04 -0.01 0.11 -0.04 1.64 1.74 2w1aC1 LEU 88 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 2w1aC1 LEU 88 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 2w1aC1 LEU 88 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 2w1aC1 LEU 88 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 2w1aC1 GLY 89 H -0.00 0.12 0.15 -0.55 8.43 8.16 2w1aC1 GLY 89 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 2w1aC1 GLY 89 HA3 -0.14 0.06 0.28 -0.51 4.01 3.70 2w1aC1 HIS 90 H 0.06 0.20 -0.34 -0.55 8.41 7.79 2w1aC1 HIS 90 HA 0.00 0.19 0.63 -0.75 4.63 4.70 2w1aC1 HIS 90 HB2 0.00 0.12 -0.05 -0.04 3.26 3.30 2w1aC1 HIS 90 HB3 0.00 -0.03 0.02 -0.04 3.20 3.15 2w1aC1 HIS 90 HD2 0.00 -0.03 -0.00 -0.04 6.97 6.90 2w1aC1 HIS 90 HE1 0.00 -0.05 -0.07 -0.04 7.75 7.59