============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 21 0.900 -3.594 8.325 6.813 -99.200 -91.000 TYR 42 0.840 7.545 4.602 10.370 -99.200 -91.000 HIS 49 0.900 -0.715 -3.875 5.324 -99.200 -91.000 HIS 69 0.900 22.344 5.092 -2.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywyA1 MET 23 HA -0.04 -0.12 0.26 -0.75 4.52 3.87 1ywyA1 MET 23 HB2 -0.13 0.01 0.02 -0.04 2.15 2.02 1ywyA1 MET 23 HB3 -0.11 -0.11 0.16 -0.04 2.03 1.93 1ywyA1 MET 23 HG2 -0.16 -0.07 0.20 -0.04 2.63 2.55 1ywyA1 MET 23 HG3 -0.35 0.13 0.14 -0.04 2.56 2.45 1ywyA1 MET 23 HE3 -0.35 -0.03 0.03 -0.04 2.10 1.71 1ywyA1 SER 24 H -0.03 0.09 0.14 -0.55 8.46 8.12 1ywyA1 SER 24 HA -0.03 0.07 0.95 -0.75 4.49 4.72 1ywyA1 SER 24 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 1ywyA1 SER 24 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.94 1ywyA1 ILE 25 H -0.03 0.04 0.20 -0.55 8.25 7.91 1ywyA1 ILE 25 HA -0.05 -0.04 0.58 -0.75 4.18 3.92 1ywyA1 ILE 25 HB -0.04 0.06 0.00 -0.04 1.89 1.88 1ywyA1 ILE 25 HG12 -0.02 0.14 -0.07 -0.04 1.49 1.50 1ywyA1 ILE 25 HG13 -0.02 -0.16 0.13 -0.04 1.21 1.12 1ywyA1 ILE 25 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1ywyA1 ILE 25 HD13 -0.01 0.02 -0.35 -0.04 0.88 0.49 1ywyA1 GLU 26 H -0.03 0.24 0.26 -0.55 8.60 8.53 1ywyA1 GLU 26 HA -0.01 0.18 1.00 -0.75 4.29 4.71 1ywyA1 GLU 26 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.05 1ywyA1 GLU 26 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 1ywyA1 GLU 26 HG2 -0.00 -0.02 0.17 -0.04 2.34 2.44 1ywyA1 GLU 26 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1ywyA1 ILE 27 H -0.00 0.27 0.23 -0.55 8.25 8.20 1ywyA1 ILE 27 HA -0.00 0.11 0.87 -0.75 4.18 4.41 1ywyA1 ILE 27 HB -0.00 -0.02 -0.02 -0.04 1.89 1.80 1ywyA1 ILE 27 HG12 -0.01 -0.03 -0.82 -0.04 1.49 0.59 1ywyA1 ILE 27 HG13 -0.01 0.04 -0.22 -0.04 1.21 0.99 1ywyA1 ILE 27 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1ywyA1 ILE 27 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1ywyA1 ASP 28 H 0.00 0.65 0.22 -0.55 8.40 8.72 1ywyA1 ASP 28 HA 0.00 0.18 1.07 -0.75 4.63 5.12 1ywyA1 ASP 28 HB2 0.00 0.04 -0.13 -0.04 2.71 2.59 1ywyA1 ASP 28 HB3 0.00 -0.25 0.30 -0.04 2.70 2.70 1ywyA1 SER 29 H -0.00 0.24 0.06 -0.55 8.46 8.21 1ywyA1 SER 29 HA -0.00 0.17 0.52 -0.75 4.49 4.43 1ywyA1 SER 29 HB2 -0.00 0.10 0.09 -0.04 3.95 4.11 1ywyA1 SER 29 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1ywyA1 GLU 30 H 0.00 0.01 -0.11 -0.55 8.60 7.96 1ywyA1 GLU 30 HA 0.00 0.13 0.38 -0.75 4.29 4.04 1ywyA1 GLU 30 HB2 0.00 -0.07 0.12 -0.04 2.09 2.10 1ywyA1 GLU 30 HB3 0.00 0.05 -0.04 -0.04 1.99 1.96 1ywyA1 GLU 30 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1ywyA1 GLU 30 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1ywyA1 GLN 31 H 0.00 -0.04 -0.18 -0.55 8.47 7.70 1ywyA1 GLN 31 HA 0.00 0.25 0.81 -0.75 4.36 4.67 1ywyA1 GLN 31 HB2 0.00 -0.09 0.06 -0.04 2.15 2.08 1ywyA1 GLN 31 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 1ywyA1 GLN 31 HG2 0.00 0.09 -0.05 -0.04 2.40 2.41 1ywyA1 GLN 31 HG3 0.00 -0.04 -0.07 -0.04 2.39 2.24 1ywyA1 GLN 31 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1ywyA1 GLN 31 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 1ywyA1 GLY 32 H 0.00 0.21 -0.10 -0.55 8.43 8.00 1ywyA1 GLY 32 HA2 0.00 0.01 0.39 -0.51 4.01 3.91 1ywyA1 GLY 32 HA3 0.00 0.11 0.63 -0.51 4.01 4.24 1ywyA1 VAL 33 H 0.00 0.02 0.07 -0.55 8.24 7.78 1ywyA1 VAL 33 HA 0.01 0.15 0.93 -0.75 4.13 4.47 1ywyA1 VAL 33 HB 0.01 -0.09 -0.00 -0.04 2.12 1.99 1ywyA1 VAL 33 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 1ywyA1 VAL 33 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1ywyA1 CYS 34 H 0.01 0.91 0.36 -0.55 8.50 9.23 1ywyA1 CYS 34 HA 0.00 0.05 0.94 -0.75 4.58 4.82 1ywyA1 CYS 34 HB2 -0.00 0.02 -0.08 -0.04 2.97 2.87 1ywyA1 CYS 34 HB3 -0.00 0.02 -0.07 -0.04 2.97 2.87 1ywyA1 SER 35 H -0.00 0.40 -0.07 -0.55 8.46 8.24 1ywyA1 SER 35 HA 0.03 0.07 0.60 -0.75 4.49 4.43 1ywyA1 SER 35 HB2 0.03 0.06 -0.36 -0.04 3.95 3.63 1ywyA1 SER 35 HB3 0.02 -0.04 -0.13 -0.04 3.93 3.74 1ywyA1 VAL 36 H -0.05 0.14 0.06 -0.55 8.24 7.84 1ywyA1 VAL 36 HA -0.05 0.04 0.91 -0.75 4.13 4.28 1ywyA1 VAL 36 HB -0.15 -0.00 -0.07 -0.04 2.12 1.86 1ywyA1 VAL 36 HG13 -0.49 0.00 -0.12 -0.04 0.97 0.31 1ywyA1 VAL 36 HG23 -0.12 0.03 -0.23 -0.04 0.95 0.58 1ywyA1 GLU 37 H -0.04 0.46 0.12 -0.55 8.60 8.59 1ywyA1 GLU 37 HA 0.02 0.07 0.96 -0.75 4.29 4.59 1ywyA1 GLU 37 HB2 -0.01 0.17 0.20 -0.04 2.09 2.41 1ywyA1 GLU 37 HB3 -0.00 -0.09 0.03 -0.04 1.99 1.89 1ywyA1 GLU 37 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1ywyA1 GLU 37 HG3 0.01 -0.01 -0.32 -0.04 2.34 1.98 1ywyA1 ILE 38 H 0.03 0.09 -0.15 -0.55 8.25 7.67 1ywyA1 ILE 38 HA -0.02 0.17 0.66 -0.75 4.18 4.24 1ywyA1 ILE 38 HB 0.05 0.05 -0.04 -0.04 1.89 1.91 1ywyA1 ILE 38 HG12 -0.08 0.28 -0.41 -0.04 1.49 1.24 1ywyA1 ILE 38 HG13 -0.02 -0.16 -0.89 -0.04 1.21 0.10 1ywyA1 ILE 38 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.81 1ywyA1 ILE 38 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.58 1ywyA1 GLU 39 H -0.00 0.18 0.01 -0.55 8.60 8.24 1ywyA1 GLU 39 HA 0.00 0.01 0.31 -0.75 4.29 3.86 1ywyA1 GLU 39 HB2 0.01 0.03 0.20 -0.04 2.09 2.29 1ywyA1 GLU 39 HB3 0.01 0.00 0.07 -0.04 1.99 2.02 1ywyA1 GLU 39 HG2 0.01 -0.15 -0.62 -0.04 2.34 1.53 1ywyA1 GLU 39 HG3 0.01 0.29 -0.24 -0.04 2.34 2.36 1ywyA1 GLY 40 H 0.01 -0.27 -0.56 -0.55 8.43 7.07 1ywyA1 GLY 40 HA2 0.00 0.00 0.24 -0.51 4.01 3.74 1ywyA1 GLY 40 HA3 0.00 0.24 0.74 -0.51 4.01 4.48 1ywyA1 SER 41 H 0.02 -0.01 0.08 -0.55 8.46 8.00 1ywyA1 SER 41 HA 0.08 -0.01 0.46 -0.75 4.49 4.26 1ywyA1 SER 41 HB2 0.02 -0.10 0.12 -0.04 3.95 3.95 1ywyA1 SER 41 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 1ywyA1 ARG 42 H 0.12 0.08 0.15 -0.55 8.46 8.26 1ywyA1 ARG 42 HA -0.03 0.13 0.62 -0.75 4.34 4.31 1ywyA1 ARG 42 HB2 -0.11 -0.05 0.22 -0.04 1.90 1.92 1ywyA1 ARG 42 HB3 -0.05 0.12 -0.01 -0.04 1.80 1.81 1ywyA1 ARG 42 HG2 -0.05 0.14 0.01 -0.04 1.67 1.73 1ywyA1 ARG 42 HG3 -0.30 -0.08 0.03 -0.04 1.67 1.28 1ywyA1 ARG 42 HD2 -0.08 -0.05 0.04 -0.04 3.22 3.08 1ywyA1 ARG 42 HD3 -0.04 0.08 0.01 -0.04 3.22 3.22 1ywyA1 HIS 43 H 0.09 0.12 0.13 -0.55 8.41 8.20 1ywyA1 HIS 43 HA -0.01 0.30 0.96 -0.75 4.63 5.13 1ywyA1 HIS 43 HB2 -0.01 -0.13 0.13 -0.04 3.26 3.20 1ywyA1 HIS 43 HB3 -0.01 -0.02 0.12 -0.04 3.20 3.25 1ywyA1 HIS 43 HD2 -0.02 0.05 -0.02 -0.04 6.97 6.94 1ywyA1 HIS 43 HE1 -0.03 0.03 -0.13 -0.04 7.75 7.57 1ywyA1 ARG 44 H 0.12 0.18 0.07 -0.55 8.46 8.28 1ywyA1 ARG 44 HA 0.04 0.10 0.46 -0.75 4.34 4.20 1ywyA1 ARG 44 HB2 0.02 0.10 -0.44 -0.04 1.90 1.53 1ywyA1 ARG 44 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.72 1ywyA1 ARG 44 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 1ywyA1 ARG 44 HG3 0.02 0.00 0.11 -0.04 1.67 1.76 1ywyA1 ARG 44 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1ywyA1 ARG 44 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 1ywyA1 ALA 45 H 0.03 0.37 0.31 -0.55 8.40 8.55 1ywyA1 ALA 45 HA 0.02 0.11 0.45 -0.75 4.34 4.17 1ywyA1 ALA 45 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 1ywyA1 PRO 46 HA 0.01 0.20 0.71 -0.51 4.44 4.85 1ywyA1 PRO 46 HB2 0.01 -0.09 0.04 -0.04 2.28 2.20 1ywyA1 PRO 46 HB3 0.01 0.12 0.13 -0.04 2.02 2.23 1ywyA1 PRO 46 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1ywyA1 PRO 46 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 1ywyA1 PRO 46 HD2 0.02 0.13 0.25 -0.04 3.68 4.03 1ywyA1 PRO 46 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 1ywyA1 VAL 47 H 0.00 0.58 0.27 -0.55 8.24 8.55 1ywyA1 VAL 47 HA 0.00 0.02 0.27 -0.75 4.13 3.68 1ywyA1 VAL 47 HB 0.00 0.12 0.05 -0.04 2.12 2.25 1ywyA1 VAL 47 HG13 -0.00 0.07 -0.36 -0.04 0.97 0.64 1ywyA1 VAL 47 HG23 0.00 -0.04 -0.28 -0.04 0.95 0.59 1ywyA1 ASP 48 H 0.00 0.05 -0.37 -0.55 8.40 7.53 1ywyA1 ASP 48 HA 0.00 0.25 0.46 -0.75 4.63 4.59 1ywyA1 ASP 48 HB2 0.00 0.03 0.15 -0.04 2.71 2.85 1ywyA1 ASP 48 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 1ywyA1 SER 49 H 0.01 0.51 -0.73 -0.55 8.46 7.70 1ywyA1 SER 49 HA 0.01 0.22 0.93 -0.75 4.49 4.90 1ywyA1 SER 49 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 1ywyA1 SER 49 HB3 0.02 -0.11 0.24 -0.04 3.93 4.05 1ywyA1 LEU 50 H 0.01 0.26 -0.26 -0.55 8.37 7.83 1ywyA1 LEU 50 HA 0.03 0.27 0.99 -0.75 4.35 4.88 1ywyA1 LEU 50 HB2 0.01 0.08 0.14 -0.04 1.64 1.82 1ywyA1 LEU 50 HB3 0.01 -0.08 0.10 -0.04 1.64 1.63 1ywyA1 LEU 50 HG 0.01 0.01 -0.17 -0.04 1.64 1.44 1ywyA1 LEU 50 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.88 1ywyA1 LEU 50 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1ywyA1 ARG 51 H 0.05 0.27 0.26 -0.55 8.46 8.50 1ywyA1 ARG 51 HA -0.01 0.08 0.63 -0.75 4.34 4.28 1ywyA1 ARG 51 HB2 -0.02 0.13 -0.28 -0.04 1.90 1.69 1ywyA1 ARG 51 HB3 -0.02 -0.07 -0.05 -0.04 1.80 1.62 1ywyA1 ARG 51 HG2 -0.29 -0.02 -0.18 -0.04 1.67 1.14 1ywyA1 ARG 51 HG3 -0.10 -0.04 0.01 -0.04 1.67 1.50 1ywyA1 ARG 51 HD2 -0.07 -0.02 -0.00 -0.04 3.22 3.09 1ywyA1 ARG 51 HD3 -0.07 0.04 -0.04 -0.04 3.22 3.11 1ywyA1 ILE 52 H -0.02 0.21 0.11 -0.55 8.25 8.00 1ywyA1 ILE 52 HA 0.06 0.22 1.08 -0.75 4.18 4.78 1ywyA1 ILE 52 HB -0.00 -0.28 0.29 -0.04 1.89 1.86 1ywyA1 ILE 52 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.39 1ywyA1 ILE 52 HG13 0.00 0.32 0.01 -0.04 1.21 1.50 1ywyA1 ILE 52 HG23 0.02 0.03 0.04 -0.04 0.93 0.98 1ywyA1 ILE 52 HD13 0.00 -0.06 0.07 -0.04 0.88 0.86 1ywyA1 GLY 53 H 0.09 0.65 0.27 -0.55 8.43 8.89 1ywyA1 GLY 53 HA2 -0.02 0.20 0.75 -0.51 4.01 4.43 1ywyA1 GLY 53 HA3 0.07 0.06 0.20 -0.51 4.01 3.83 1ywyA1 THR 54 H 0.04 0.26 0.17 -0.55 8.28 8.20 1ywyA1 THR 54 HA 0.04 0.18 1.05 -0.75 4.39 4.91 1ywyA1 THR 54 HB 0.02 0.01 0.03 -0.04 4.32 4.33 1ywyA1 THR 54 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 1ywyA1 ASP 55 H 0.04 1.11 0.30 -0.55 8.40 9.30 1ywyA1 ASP 55 HA 0.04 0.23 1.05 -0.75 4.63 5.19 1ywyA1 ASP 55 HB2 0.04 0.13 -0.06 -0.04 2.71 2.79 1ywyA1 ASP 55 HB3 0.02 -0.20 0.13 -0.04 2.70 2.61 1ywyA1 ALA 56 H 0.02 0.31 0.09 -0.55 8.40 8.27 1ywyA1 ALA 56 HA 0.01 0.09 0.45 -0.75 4.34 4.14 1ywyA1 ALA 56 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1ywyA1 GLU 57 H 0.01 -0.02 -0.51 -0.55 8.60 7.54 1ywyA1 GLU 57 HA 0.00 0.13 0.38 -0.75 4.29 4.04 1ywyA1 GLU 57 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 1ywyA1 GLU 57 HB3 -0.01 0.02 -0.06 -0.04 1.99 1.90 1ywyA1 GLU 57 HG2 -0.01 0.05 0.08 -0.04 2.34 2.41 1ywyA1 GLU 57 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 1ywyA1 ALA 58 H 0.00 0.15 -0.20 -0.55 8.40 7.81 1ywyA1 ALA 58 HA -0.01 0.25 0.75 -0.75 4.34 4.57 1ywyA1 ALA 58 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.33 1ywyA1 ARG 59 H 0.01 0.03 -0.11 -0.55 8.46 7.83 1ywyA1 ARG 59 HA 0.01 -0.03 0.30 -0.75 4.34 3.86 1ywyA1 ARG 59 HB2 0.00 0.12 -0.26 -0.04 1.90 1.72 1ywyA1 ARG 59 HB3 0.01 -0.03 0.23 -0.04 1.80 1.96 1ywyA1 ARG 59 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1ywyA1 ARG 59 HG3 0.01 0.01 0.04 -0.04 1.67 1.68 1ywyA1 ARG 59 HD2 0.00 0.04 -0.17 -0.04 3.22 3.05 1ywyA1 ARG 59 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 1ywyA1 LEU 60 H 0.02 0.32 0.05 -0.55 8.37 8.21 1ywyA1 LEU 60 HA 0.02 0.19 0.86 -0.75 4.35 4.67 1ywyA1 LEU 60 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1ywyA1 LEU 60 HB3 0.01 0.12 -0.26 -0.04 1.64 1.47 1ywyA1 LEU 60 HG 0.04 0.21 -0.36 -0.04 1.64 1.49 1ywyA1 LEU 60 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1ywyA1 LEU 60 HD23 0.02 -0.05 -0.12 -0.04 0.89 0.69 1ywyA1 SER 61 H 0.03 0.13 0.17 -0.55 8.46 8.24 1ywyA1 SER 61 HA 0.04 0.12 0.89 -0.75 4.49 4.78 1ywyA1 SER 61 HB2 0.03 0.11 0.14 -0.04 3.95 4.19 1ywyA1 SER 61 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 1ywyA1 VAL 62 H 0.07 0.77 0.24 -0.55 8.24 8.76 1ywyA1 VAL 62 HA 0.05 0.12 1.04 -0.75 4.13 4.58 1ywyA1 VAL 62 HB 0.06 0.09 0.12 -0.04 2.12 2.35 1ywyA1 VAL 62 HG13 0.07 -0.00 -0.27 -0.04 0.97 0.72 1ywyA1 VAL 62 HG23 0.15 -0.05 -0.42 -0.04 0.95 0.59 1ywyA1 LEU 63 H 0.02 0.40 0.25 -0.55 8.37 8.49 1ywyA1 LEU 63 HA 0.10 0.25 1.09 -0.75 4.35 5.04 1ywyA1 LEU 63 HB2 0.01 0.04 -0.05 -0.04 1.64 1.61 1ywyA1 LEU 63 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.47 1ywyA1 LEU 63 HG -0.04 -0.04 -0.15 -0.04 1.64 1.37 1ywyA1 LEU 63 HD13 -0.09 -0.05 -0.48 -0.04 0.93 0.27 1ywyA1 LEU 63 HD23 0.03 0.04 -0.12 -0.04 0.89 0.79 1ywyA1 TYR 64 H 0.19 0.60 0.32 -0.55 8.29 8.85 1ywyA1 TYR 64 HA -0.02 0.44 1.02 -0.75 4.56 5.25 1ywyA1 TYR 64 HB2 -0.01 0.17 0.12 -0.04 3.06 3.30 1ywyA1 TYR 64 HB3 -0.00 -0.07 -0.03 -0.04 2.98 2.83 1ywyA1 TYR 64 HD2 -0.00 -0.13 -0.33 -0.04 7.15 6.65 1ywyA1 TYR 64 HE2 0.01 -0.03 -0.16 -0.04 6.85 6.62 1ywyA1 ILE 65 H -0.07 0.26 0.07 -0.55 8.25 7.95 1ywyA1 ILE 65 HA 0.03 0.30 0.99 -0.75 4.18 4.75 1ywyA1 ILE 65 HB -0.08 -0.00 -0.21 -0.04 1.89 1.55 1ywyA1 ILE 65 HG12 -0.07 -0.11 -0.10 -0.04 1.49 1.17 1ywyA1 ILE 65 HG13 0.04 0.08 -0.18 -0.04 1.21 1.10 1ywyA1 ILE 65 HG23 -0.23 0.00 -0.00 -0.04 0.93 0.65 1ywyA1 ILE 65 HD13 -0.00 0.04 -0.13 -0.04 0.88 0.74 1ywyA1 ASP 66 H 0.05 0.38 0.11 -0.55 8.40 8.39 1ywyA1 ASP 66 HA 0.05 0.09 0.36 -0.75 4.63 4.37 1ywyA1 ASP 66 HB2 0.09 -0.06 -0.34 -0.04 2.71 2.35 1ywyA1 ASP 66 HB3 0.06 0.07 0.27 -0.04 2.70 3.06 1ywyA1 GLY 67 H 0.07 -0.10 -0.63 -0.55 8.43 7.22 1ywyA1 GLY 67 HA2 0.22 0.02 0.17 -0.51 4.01 3.91 1ywyA1 GLY 67 HA3 0.08 0.22 0.77 -0.51 4.01 4.57 1ywyA1 LYS 68 H -0.05 -0.03 -0.19 -0.55 8.42 7.59 1ywyA1 LYS 68 HA -0.13 0.22 0.70 -0.75 4.32 4.35 1ywyA1 LYS 68 HB2 -0.06 -0.01 0.07 -0.04 1.87 1.84 1ywyA1 LYS 68 HB3 -0.01 0.09 0.00 -0.04 1.79 1.83 1ywyA1 LYS 68 HG2 -0.03 0.27 0.10 -0.04 1.46 1.76 1ywyA1 LYS 68 HG3 -0.15 -0.31 -0.09 -0.04 1.46 0.87 1ywyA1 LYS 68 HD2 -0.16 -0.07 -0.17 -0.04 1.69 1.25 1ywyA1 LYS 68 HD3 -0.11 0.01 -0.33 -0.04 1.68 1.20 1ywyA1 LYS 68 HE2 0.13 0.06 -0.04 -0.04 2.99 3.09 1ywyA1 LYS 68 HE3 0.08 -0.03 -0.10 -0.04 2.99 2.91 1ywyA1 ARG 69 H -0.18 0.22 0.11 -0.55 8.46 8.05 1ywyA1 ARG 69 HA -0.50 0.29 1.00 -0.75 4.34 4.37 1ywyA1 ARG 69 HB2 -0.37 0.04 -0.15 -0.04 1.90 1.38 1ywyA1 ARG 69 HB3 -0.13 -0.01 0.10 -0.04 1.80 1.71 1ywyA1 ARG 69 HG2 -0.14 0.02 -0.04 -0.04 1.67 1.47 1ywyA1 ARG 69 HG3 -0.00 -0.01 -0.09 -0.04 1.67 1.53 1ywyA1 ARG 69 HD2 -0.03 -0.01 -0.37 -0.04 3.22 2.77 1ywyA1 ARG 69 HD3 0.01 0.04 -0.30 -0.04 3.22 2.92 1ywyA1 LEU 70 H -0.13 0.40 0.24 -0.55 8.37 8.33 1ywyA1 LEU 70 HA -0.01 0.21 0.81 -0.75 4.35 4.60 1ywyA1 LEU 70 HB2 -0.12 0.05 0.06 -0.04 1.64 1.59 1ywyA1 LEU 70 HB3 -0.11 -0.04 -0.24 -0.04 1.64 1.21 1ywyA1 LEU 70 HG -0.12 -0.11 -0.45 -0.04 1.64 0.92 1ywyA1 LEU 70 HD13 -0.27 0.01 -0.21 -0.04 0.93 0.41 1ywyA1 LEU 70 HD23 -0.17 -0.01 -0.20 -0.04 0.89 0.47 1ywyA1 HIS 71 H -0.21 0.22 0.12 -0.55 8.41 7.99 1ywyA1 HIS 71 HA -0.01 0.15 0.98 -0.75 4.63 5.00 1ywyA1 HIS 71 HB2 -0.00 0.08 0.01 -0.04 3.26 3.31 1ywyA1 HIS 71 HB3 -0.01 -0.03 -0.01 -0.04 3.20 3.11 1ywyA1 HIS 71 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.90 1ywyA1 HIS 71 HE1 -0.01 0.01 0.03 -0.04 7.75 7.74 1ywyA1 ILE 72 H 0.03 0.23 0.21 -0.55 8.25 8.17 1ywyA1 ILE 72 HA -0.06 0.38 0.94 -0.75 4.18 4.69 1ywyA1 ILE 72 HB -0.03 -0.13 0.08 -0.04 1.89 1.77 1ywyA1 ILE 72 HG12 0.00 -0.07 -0.25 -0.04 1.49 1.13 1ywyA1 ILE 72 HG13 0.01 0.09 -0.25 -0.04 1.21 1.03 1ywyA1 ILE 72 HG23 -0.07 0.01 -0.25 -0.04 0.93 0.58 1ywyA1 ILE 72 HD13 -0.00 0.04 -0.24 -0.04 0.88 0.64 1ywyA1 SER 73 H -0.01 0.10 0.19 -0.55 8.46 8.20 1ywyA1 SER 73 HA 0.02 0.20 0.54 -0.75 4.49 4.50 1ywyA1 SER 73 HB2 -0.00 0.10 0.20 -0.04 3.95 4.21 1ywyA1 SER 73 HB3 0.00 -0.33 0.03 -0.04 3.93 3.60 1ywyA1 GLU 74 H 0.01 0.21 0.21 -0.55 8.60 8.49 1ywyA1 GLU 74 HA 0.01 0.16 0.43 -0.75 4.29 4.14 1ywyA1 GLU 74 HB2 0.01 0.00 0.23 -0.04 2.09 2.29 1ywyA1 GLU 74 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1ywyA1 GLU 74 HG2 0.01 -0.01 0.10 -0.04 2.34 2.40 1ywyA1 GLU 74 HG3 0.02 0.05 0.12 -0.04 2.34 2.48 1ywyA1 GLU 75 H 0.01 0.15 0.03 -0.55 8.60 8.24 1ywyA1 GLU 75 HA 0.00 0.14 0.41 -0.75 4.29 4.09 1ywyA1 GLU 75 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 1ywyA1 GLU 75 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 1ywyA1 GLU 75 HG2 0.00 0.04 -0.06 -0.04 2.34 2.28 1ywyA1 GLU 75 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 1ywyA1 ASP 76 H 0.00 0.02 -0.43 -0.55 8.40 7.44 1ywyA1 ASP 76 HA -0.00 0.11 0.38 -0.75 4.63 4.36 1ywyA1 ASP 76 HB2 -0.01 -0.08 0.13 -0.04 2.71 2.72 1ywyA1 ASP 76 HB3 -0.01 0.02 0.01 -0.04 2.70 2.67 1ywyA1 ALA 77 H 0.00 0.38 -0.48 -0.55 8.40 7.76 1ywyA1 ALA 77 HA 0.00 0.02 0.45 -0.75 4.34 4.06 1ywyA1 ALA 77 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1ywyA1 GLN 78 H 0.00 0.29 -0.28 -0.55 8.47 7.93 1ywyA1 GLN 78 HA -0.00 0.08 0.52 -0.75 4.36 4.21 1ywyA1 GLN 78 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 1ywyA1 GLN 78 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1ywyA1 GLN 78 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 1ywyA1 GLN 78 HG3 -0.00 -0.02 -0.04 -0.04 2.39 2.29 1ywyA1 GLN 78 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1ywyA1 GLN 78 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.65 1ywyA1 ARG 79 H -0.00 0.49 -0.04 -0.55 8.46 8.36 1ywyA1 ARG 79 HA -0.01 0.07 0.39 -0.75 4.34 4.04 1ywyA1 ARG 79 HB2 -0.00 0.06 0.12 -0.04 1.90 2.04 1ywyA1 ARG 79 HB3 -0.01 0.02 -0.12 -0.04 1.80 1.65 1ywyA1 ARG 79 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1ywyA1 ARG 79 HG3 -0.00 0.01 0.01 -0.04 1.67 1.64 1ywyA1 ARG 79 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1ywyA1 ARG 79 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1ywyA1 LEU 80 H -0.00 0.30 -0.54 -0.55 8.37 7.58 1ywyA1 LEU 80 HA -0.01 0.02 0.29 -0.75 4.35 3.90 1ywyA1 LEU 80 HB2 -0.00 0.11 0.11 -0.04 1.64 1.82 1ywyA1 LEU 80 HB3 -0.00 0.00 -0.09 -0.04 1.64 1.51 1ywyA1 LEU 80 HG -0.01 0.03 -0.04 -0.04 1.64 1.58 1ywyA1 LEU 80 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1ywyA1 LEU 80 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1ywyA1 VAL 81 H -0.01 0.30 -0.36 -0.55 8.24 7.62 1ywyA1 VAL 81 HA -0.01 0.19 0.38 -0.75 4.13 3.93 1ywyA1 VAL 81 HB -0.01 0.11 0.14 -0.04 2.12 2.31 1ywyA1 VAL 81 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 1ywyA1 VAL 81 HG23 -0.01 -0.05 -0.14 -0.04 0.95 0.71 1ywyA1 VAL 82 H -0.01 0.45 -0.07 -0.55 8.24 8.05 1ywyA1 VAL 82 HA -0.02 0.05 0.34 -0.75 4.13 3.75 1ywyA1 VAL 82 HB -0.01 0.00 0.15 -0.04 2.12 2.22 1ywyA1 VAL 82 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.86 1ywyA1 VAL 82 HG23 -0.01 0.06 0.02 -0.04 0.95 0.98 1ywyA1 ALA 83 H -0.01 0.51 -0.49 -0.55 8.40 7.87 1ywyA1 ALA 83 HA -0.01 -0.03 0.36 -0.75 4.34 3.91 1ywyA1 ALA 83 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 1ywyA1 GLY 84 H -0.01 0.48 -0.49 -0.55 8.43 7.86 1ywyA1 GLY 84 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 1ywyA1 GLY 84 HA3 -0.01 0.05 0.79 -0.51 4.01 4.34 1ywyA1 ALA 85 H -0.01 0.26 0.23 -0.55 8.40 8.33 1ywyA1 ALA 85 HA -0.00 0.16 0.47 -0.75 4.34 4.22 1ywyA1 ALA 85 HB3 -0.00 -0.10 -0.24 -0.04 1.41 1.03 1ywyA1 GLU 86 H -0.00 0.23 -0.09 -0.55 8.60 8.18 1ywyA1 GLU 86 HA -0.02 0.13 0.47 -0.75 4.29 4.11 1ywyA1 GLU 86 HB2 -0.01 0.42 0.29 -0.04 2.09 2.75 1ywyA1 GLU 86 HB3 -0.03 -0.18 0.03 -0.04 1.99 1.78 1ywyA1 GLU 86 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1ywyA1 GLU 86 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.31 1ywyA1 ASP 87 H -0.02 0.24 0.18 -0.55 8.40 8.25 1ywyA1 ASP 87 HA -0.01 0.09 1.06 -0.75 4.63 5.01 1ywyA1 ASP 87 HB2 -0.03 0.08 0.11 -0.04 2.71 2.83 1ywyA1 ASP 87 HB3 -0.03 0.04 0.21 -0.04 2.70 2.89 1ywyA1 GLN 88 H -0.02 0.04 0.19 -0.55 8.47 8.14 1ywyA1 GLN 88 HA -0.01 0.26 0.94 -0.75 4.36 4.79 1ywyA1 GLN 88 HB2 -0.05 0.29 0.08 -0.04 2.15 2.43 1ywyA1 GLN 88 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 1ywyA1 GLN 88 HG2 -0.05 -0.15 -0.22 -0.04 2.40 1.94 1ywyA1 GLN 88 HG3 -0.07 0.02 -0.05 -0.04 2.39 2.24 1ywyA1 GLN 88 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 1ywyA1 GLN 88 HE22 -0.02 -0.04 0.10 -0.04 7.69 7.69 1ywyA1 ARG 89 H -0.00 -0.10 0.08 -0.55 8.46 7.89 1ywyA1 ARG 89 HA 0.01 0.12 0.41 -0.75 4.34 4.12 1ywyA1 ARG 89 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 1ywyA1 ARG 89 HB3 0.01 0.03 -0.12 -0.04 1.80 1.68 1ywyA1 ARG 89 HG2 0.02 -0.06 -0.36 -0.04 1.67 1.22 1ywyA1 ARG 89 HG3 0.02 0.05 -0.00 -0.04 1.67 1.69 1ywyA1 ARG 89 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 1ywyA1 ARG 89 HD3 0.02 -0.05 -0.11 -0.04 3.22 3.04 1ywyA1 ARG 90 H 0.01 0.11 -0.08 -0.55 8.46 7.95 1ywyA1 ARG 90 HA 0.04 0.21 0.48 -0.75 4.34 4.31 1ywyA1 ARG 90 HB2 0.02 -0.06 -0.19 -0.04 1.90 1.63 1ywyA1 ARG 90 HB3 0.04 -0.00 0.03 -0.04 1.80 1.83 1ywyA1 ARG 90 HG2 0.02 0.13 -0.36 -0.04 1.67 1.43 1ywyA1 ARG 90 HG3 0.02 -0.04 -0.09 -0.04 1.67 1.53 1ywyA1 ARG 90 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 1ywyA1 ARG 90 HD3 0.04 -0.12 0.09 -0.04 3.22 3.19 1ywyA1 HIS 91 H 0.12 0.14 0.04 -0.55 8.41 8.17 1ywyA1 HIS 91 HA -0.00 0.11 0.53 -0.75 4.63 4.51 1ywyA1 HIS 91 HB2 -0.00 -0.01 0.06 -0.04 3.26 3.27 1ywyA1 HIS 91 HB3 -0.00 -0.01 0.03 -0.04 3.20 3.18 1ywyA1 HIS 91 HD2 -0.00 -0.01 -0.09 -0.04 6.97 6.82 1ywyA1 HIS 91 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 1ywyA1 LEU 92 H -0.27 0.15 0.16 -0.55 8.37 7.86 1ywyA1 LEU 92 HA -0.08 -0.03 0.33 -0.75 4.35 3.81 1ywyA1 LEU 92 HB2 -0.19 -0.02 0.19 -0.04 1.64 1.59 1ywyA1 LEU 92 HB3 -0.19 0.00 0.11 -0.04 1.64 1.53 1ywyA1 LEU 92 HG -0.06 -0.04 0.01 -0.04 1.64 1.51 1ywyA1 LEU 92 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 1ywyA1 LEU 92 HD23 -0.06 0.04 -0.11 -0.04 0.89 0.72 1ywyA1 MET 93 H -0.03 0.02 0.20 -0.55 8.47 8.11 1ywyA1 MET 93 HA -0.02 0.19 0.87 -0.75 4.52 4.81 1ywyA1 MET 93 HB2 0.01 -0.09 0.07 -0.04 2.15 2.09 1ywyA1 MET 93 HB3 0.02 0.11 0.04 -0.04 2.03 2.16 1ywyA1 MET 93 HG2 -0.01 -0.04 -0.06 -0.04 2.63 2.48 1ywyA1 MET 93 HG3 0.00 -0.01 -0.22 -0.04 2.56 2.29 1ywyA1 MET 93 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.96 1ywyA1 ALA 94 H -0.00 0.11 0.12 -0.55 8.40 8.08 1ywyA1 ALA 94 HA -0.01 0.18 0.78 -0.75 4.34 4.53 1ywyA1 ALA 94 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.34 1ywyA1 ASP 95 H 0.00 0.18 0.23 -0.55 8.40 8.26 1ywyA1 ASP 95 HA 0.00 0.25 0.92 -0.75 4.63 5.05 1ywyA1 ASP 95 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 1ywyA1 ASP 95 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 1ywyA1 ASP 96 H 0.00 0.26 0.05 -0.55 8.40 8.17 1ywyA1 ASP 96 HA 0.01 0.29 0.83 -0.75 4.63 5.01 1ywyA1 ASP 96 HB2 0.01 0.01 0.05 -0.04 2.71 2.73 1ywyA1 ASP 96 HB3 0.01 0.04 0.06 -0.04 2.70 2.76