============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 7 0.900 9.322 -5.404 -4.248 -99.200 -91.000 TYR 8 0.840 1.827 -9.803 -2.065 -99.200 -91.000 PHE 9 1.000 2.257 1.096 -1.439 -99.200 -91.000 TYR 10 0.840 1.558 -3.292 4.677 -99.200 -91.000 PHE 19 1.000 -5.982 6.600 4.210 -99.200 -91.000 TYR 20 0.840 2.321 3.651 9.555 -99.200 -91.000 TYR 23 0.840 7.815 -0.316 -1.725 -99.200 -91.000 HIS 34 0.900 3.363 -1.325 15.114 -99.200 -91.000 TYR 42 0.840 5.484 9.314 17.677 -99.200 -91.000 HIS 55 0.900 -6.176 1.880 -0.875 -99.200 -91.000 PHE 59 1.000 2.716 -2.416 -7.030 -99.200 -91.000 PHE 72 1.000 2.065 5.678 -0.909 -99.200 -91.000 TYR 83 0.840 -1.654 3.574 -7.225 -99.200 -91.000 PHE 87 1.000 -4.735 -3.605 -8.892 -99.200 -91.000 HIS 88 0.900 -11.649 -3.527 -5.367 -99.200 -91.000 HIS 91 0.900 -14.475 -7.424 -12.777 -99.200 -91.000 HIS 92 0.900 -13.065 -13.021 -16.051 -99.200 -91.000 HIS 93 0.900 -8.797 -7.048 -19.431 -99.200 -91.000 HIS 94 0.900 -2.047 -11.567 -18.767 -99.200 -91.000 HIS 95 0.900 -6.076 -14.252 -10.754 -99.200 -91.000 HIS 96 0.900 -4.002 -20.837 -15.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywlA7 MET 1 HA -0.02 -0.03 0.20 -0.75 4.52 3.91 1ywlA7 MET 1 HB2 -0.10 -0.09 0.10 -0.04 2.15 2.02 1ywlA7 MET 1 HB3 -0.11 -0.02 -0.05 -0.04 2.03 1.82 1ywlA7 MET 1 HG2 -0.02 0.00 0.01 -0.04 2.63 2.59 1ywlA7 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 1ywlA7 MET 1 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 1ywlA7 GLU 2 H -0.23 0.18 0.17 -0.55 8.60 8.18 1ywlA7 GLU 2 HA -1.24 0.25 0.93 -0.75 4.29 3.48 1ywlA7 GLU 2 HB2 -0.22 -0.03 0.06 -0.04 2.09 1.86 1ywlA7 GLU 2 HB3 -0.26 -0.23 0.25 -0.04 1.99 1.70 1ywlA7 GLU 2 HG2 -0.29 -0.01 0.04 -0.04 2.34 2.03 1ywlA7 GLU 2 HG3 -0.43 0.29 -0.58 -0.04 2.34 1.57 1ywlA7 ASN 3 H -0.14 -0.09 0.31 -0.55 8.53 8.06 1ywlA7 ASN 3 HA 0.00 -0.19 0.48 -0.75 4.76 4.30 1ywlA7 ASN 3 HB2 -0.03 0.32 0.27 -0.04 2.88 3.39 1ywlA7 ASN 3 HB3 -0.01 -0.10 0.20 -0.04 2.79 2.83 1ywlA7 ASN 3 HD21 -0.03 0.05 -0.00 -0.04 7.03 7.01 1ywlA7 ASN 3 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.60 1ywlA7 LYS 4 H 0.03 0.00 0.10 -0.55 8.42 8.00 1ywlA7 LYS 4 HA 0.03 -0.07 0.40 -0.75 4.32 3.93 1ywlA7 LYS 4 HB2 0.04 -0.05 -0.06 -0.04 1.87 1.76 1ywlA7 LYS 4 HB3 0.09 0.35 -0.13 -0.04 1.79 2.06 1ywlA7 LYS 4 HG2 0.06 0.04 -0.06 -0.04 1.46 1.46 1ywlA7 LYS 4 HG3 0.04 0.08 -0.09 -0.04 1.46 1.45 1ywlA7 LYS 4 HD2 0.02 -0.10 0.08 -0.04 1.69 1.65 1ywlA7 LYS 4 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1ywlA7 LYS 4 HE2 0.03 0.05 0.00 -0.04 2.99 3.03 1ywlA7 LYS 4 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 1ywlA7 LYS 5 H 0.02 0.06 0.11 -0.55 8.42 8.06 1ywlA7 LYS 5 HA -0.02 -0.07 0.33 -0.75 4.32 3.81 1ywlA7 LYS 5 HB2 -0.04 0.03 0.03 -0.04 1.87 1.85 1ywlA7 LYS 5 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.86 1ywlA7 LYS 5 HG2 0.01 -0.01 0.11 -0.04 1.46 1.54 1ywlA7 LYS 5 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1ywlA7 LYS 5 HD2 0.01 0.00 0.08 -0.04 1.69 1.73 1ywlA7 LYS 5 HD3 0.01 -0.03 0.09 -0.04 1.68 1.71 1ywlA7 LYS 5 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1ywlA7 LYS 5 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1ywlA7 SER 6 H -0.11 -0.01 0.06 -0.55 8.46 7.85 1ywlA7 SER 6 HA -0.24 0.00 0.42 -0.75 4.49 3.92 1ywlA7 SER 6 HB2 0.04 0.25 -0.50 -0.04 3.95 3.70 1ywlA7 SER 6 HB3 -0.57 -0.08 -0.17 -0.04 3.93 3.07 1ywlA7 HIS 7 H -0.21 0.62 0.23 -0.55 8.41 8.50 1ywlA7 HIS 7 HA 0.18 0.04 0.47 -0.75 4.63 4.56 1ywlA7 HIS 7 HB2 0.19 -0.06 0.13 -0.04 3.26 3.48 1ywlA7 HIS 7 HB3 0.35 0.01 -0.13 -0.04 3.20 3.38 1ywlA7 HIS 7 HD2 0.18 0.02 -0.14 -0.04 6.97 6.99 1ywlA7 HIS 7 HE1 0.02 -0.03 -0.13 -0.04 7.75 7.56 1ywlA7 TYR 8 H 0.35 0.47 0.23 -0.55 8.29 8.79 1ywlA7 TYR 8 HA 0.06 0.18 0.92 -0.75 4.56 4.97 1ywlA7 TYR 8 HB2 0.10 0.10 0.40 -0.04 3.06 3.63 1ywlA7 TYR 8 HB3 0.11 0.01 0.13 -0.04 2.98 3.19 1ywlA7 TYR 8 HD2 0.03 0.06 0.09 -0.04 7.15 7.30 1ywlA7 TYR 8 HE2 0.01 0.11 -0.10 -0.04 6.85 6.83 1ywlA7 PHE 9 H 0.19 0.23 0.06 -0.55 8.34 8.27 1ywlA7 PHE 9 HA 0.18 0.25 0.52 -0.75 4.62 4.82 1ywlA7 PHE 9 HB2 0.12 -0.01 -0.05 -0.04 3.15 3.17 1ywlA7 PHE 9 HB3 0.02 -0.04 0.00 -0.04 3.06 3.00 1ywlA7 PHE 9 HD2 0.12 0.01 -0.32 -0.04 7.28 7.05 1ywlA7 PHE 9 HE2 -0.26 -0.04 -0.27 -0.04 7.38 6.77 1ywlA7 PHE 9 HZ -2.24 0.08 -0.22 -0.04 7.32 4.90 1ywlA7 TYR 10 H -0.07 0.58 0.34 -0.55 8.29 8.59 1ywlA7 TYR 10 HA 0.24 0.14 0.86 -0.75 4.56 5.05 1ywlA7 TYR 10 HB2 0.12 0.03 0.00 -0.04 3.06 3.17 1ywlA7 TYR 10 HB3 0.13 0.02 -0.10 -0.04 2.98 2.99 1ywlA7 TYR 10 HD2 0.09 0.12 -0.01 -0.04 7.15 7.31 1ywlA7 TYR 10 HE2 0.04 -0.05 -0.09 -0.04 6.85 6.71 1ywlA7 VAL 11 H 0.31 0.15 0.15 -0.55 8.24 8.30 1ywlA7 VAL 11 HA 0.18 0.40 0.82 -0.75 4.13 4.77 1ywlA7 VAL 11 HB 0.41 -0.06 -0.03 -0.04 2.12 2.40 1ywlA7 VAL 11 HG13 0.27 -0.02 -0.21 -0.04 0.97 0.97 1ywlA7 VAL 11 HG23 0.24 -0.02 -0.31 -0.04 0.95 0.81 1ywlA7 LEU 12 H 0.15 0.16 0.19 -0.55 8.37 8.32 1ywlA7 LEU 12 HA 0.05 0.40 1.03 -0.75 4.35 5.08 1ywlA7 LEU 12 HB2 0.14 -0.03 0.17 -0.04 1.64 1.88 1ywlA7 LEU 12 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 1ywlA7 LEU 12 HG 0.33 0.03 -0.31 -0.04 1.64 1.64 1ywlA7 LEU 12 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 1ywlA7 LEU 12 HD23 0.12 0.01 -0.24 -0.04 0.89 0.73 1ywlA7 LEU 13 H -0.08 0.46 0.33 -0.55 8.37 8.53 1ywlA7 LEU 13 HA -0.27 0.17 0.93 -0.75 4.35 4.43 1ywlA7 LEU 13 HB2 -0.59 -0.04 -0.04 -0.04 1.64 0.94 1ywlA7 LEU 13 HB3 -0.22 0.03 0.09 -0.04 1.64 1.50 1ywlA7 LEU 13 HG -0.07 0.03 -0.09 -0.04 1.64 1.46 1ywlA7 LEU 13 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 1ywlA7 LEU 13 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1ywlA7 CYS 14 H -0.02 0.06 0.09 -0.55 8.50 8.08 1ywlA7 CYS 14 HA -0.01 0.46 0.69 -0.75 4.58 4.97 1ywlA7 CYS 14 HB2 0.03 -0.19 0.06 -0.04 2.97 2.83 1ywlA7 CYS 14 HB3 0.01 -0.04 0.14 -0.04 2.97 3.03 1ywlA7 GLN 15 H 0.02 0.16 0.17 -0.55 8.47 8.27 1ywlA7 GLN 15 HA 0.02 0.25 0.82 -0.75 4.36 4.70 1ywlA7 GLN 15 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1ywlA7 GLN 15 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1ywlA7 GLN 15 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.32 1ywlA7 GLN 15 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 1ywlA7 GLN 15 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1ywlA7 GLN 15 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1ywlA7 ASP 16 H 0.04 0.02 -0.04 -0.55 8.40 7.87 1ywlA7 ASP 16 HA 0.05 0.26 0.76 -0.75 4.63 4.94 1ywlA7 ASP 16 HB2 0.04 -0.03 0.06 -0.04 2.71 2.75 1ywlA7 ASP 16 HB3 0.06 0.02 0.08 -0.04 2.70 2.82 1ywlA7 GLY 17 H 0.07 0.22 -0.79 -0.55 8.43 7.38 1ywlA7 GLY 17 HA2 0.18 0.06 0.17 -0.51 4.01 3.90 1ywlA7 GLY 17 HA3 0.13 0.06 0.28 -0.51 4.01 3.98 1ywlA7 SER 18 H 0.10 -0.08 -0.27 -0.55 8.46 7.66 1ywlA7 SER 18 HA 0.19 0.26 0.94 -0.75 4.49 5.13 1ywlA7 SER 18 HB2 0.07 -0.16 0.06 -0.04 3.95 3.88 1ywlA7 SER 18 HB3 0.15 0.08 -0.06 -0.04 3.93 4.06 1ywlA7 PHE 19 H 0.40 0.22 0.08 -0.55 8.34 8.49 1ywlA7 PHE 19 HA 0.15 0.34 0.76 -0.75 4.62 5.12 1ywlA7 PHE 19 HB2 0.07 0.01 0.16 -0.04 3.15 3.35 1ywlA7 PHE 19 HB3 0.11 -0.02 -0.04 -0.04 3.06 3.07 1ywlA7 PHE 19 HD2 0.12 -0.03 -0.19 -0.04 7.28 7.13 1ywlA7 PHE 19 HE2 0.15 0.00 -0.07 -0.04 7.38 7.42 1ywlA7 PHE 19 HZ 0.08 0.03 -0.02 -0.04 7.32 7.37 1ywlA7 TYR 20 H 0.22 0.41 0.30 -0.55 8.29 8.66 1ywlA7 TYR 20 HA 0.09 0.21 0.94 -0.75 4.56 5.05 1ywlA7 TYR 20 HB2 0.03 0.09 0.12 -0.04 3.06 3.26 1ywlA7 TYR 20 HB3 0.01 -0.01 0.19 -0.04 2.98 3.14 1ywlA7 TYR 20 HD2 0.00 -0.02 -0.21 -0.04 7.15 6.88 1ywlA7 TYR 20 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.66 1ywlA7 GLY 21 H 0.20 0.25 0.02 -0.55 8.43 8.36 1ywlA7 GLY 21 HA2 0.10 0.40 0.87 -0.51 4.01 4.87 1ywlA7 GLY 21 HA3 0.59 -0.04 0.18 -0.51 4.01 4.23 1ywlA7 GLY 22 H -0.67 0.46 0.25 -0.55 8.43 7.93 1ywlA7 GLY 22 HA2 -0.88 0.06 0.55 -0.51 4.01 3.24 1ywlA7 GLY 22 HA3 -0.58 0.07 0.22 -0.51 4.01 3.21 1ywlA7 TYR 23 H -1.01 0.18 0.07 -0.55 8.29 6.99 1ywlA7 TYR 23 HA -0.09 0.46 0.62 -0.75 4.56 4.79 1ywlA7 TYR 23 HB2 0.13 -0.03 -0.32 -0.04 3.06 2.80 1ywlA7 TYR 23 HB3 -0.27 -0.02 -0.20 -0.04 2.98 2.45 1ywlA7 TYR 23 HD2 -0.37 -0.02 -0.14 -0.04 7.15 6.58 1ywlA7 TYR 23 HE2 -0.20 0.01 -0.04 -0.04 6.85 6.58 1ywlA7 THR 24 H 0.28 0.59 0.26 -0.55 8.28 8.86 1ywlA7 THR 24 HA 0.23 0.03 0.44 -0.75 4.39 4.33 1ywlA7 THR 24 HB 0.00 0.03 -0.58 -0.04 4.32 3.73 1ywlA7 THR 24 HG23 0.11 0.05 -0.30 -0.04 1.22 1.04 1ywlA7 THR 25 H 0.13 0.15 0.13 -0.55 8.28 8.13 1ywlA7 THR 25 HA 0.18 0.24 0.93 -0.75 4.39 4.99 1ywlA7 THR 25 HB 0.08 0.07 -0.12 -0.04 4.32 4.32 1ywlA7 THR 25 HG23 0.07 0.06 -0.12 -0.04 1.22 1.19 1ywlA7 GLU 26 H 0.02 0.02 0.28 -0.55 8.60 8.37 1ywlA7 GLU 26 HA -0.05 0.00 0.47 -0.75 4.29 3.95 1ywlA7 GLU 26 HB2 0.01 0.20 0.03 -0.04 2.09 2.29 1ywlA7 GLU 26 HB3 -0.02 -0.05 0.17 -0.04 1.99 2.05 1ywlA7 GLU 26 HG2 -0.02 0.03 0.15 -0.04 2.34 2.46 1ywlA7 GLU 26 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.20 1ywlA7 PRO 27 HA -0.07 0.16 0.44 -0.51 4.44 4.45 1ywlA7 PRO 27 HB2 -0.53 0.06 -0.07 -0.04 2.28 1.70 1ywlA7 PRO 27 HB3 -0.47 0.13 -0.01 -0.04 2.02 1.63 1ywlA7 PRO 27 HG2 -0.29 0.06 0.07 -0.04 2.03 1.83 1ywlA7 PRO 27 HG3 -0.25 0.21 0.08 -0.04 2.03 2.03 1ywlA7 PRO 27 HD2 -0.15 0.03 0.25 -0.04 3.68 3.78 1ywlA7 PRO 27 HD3 -0.09 0.05 0.21 -0.04 3.65 3.79 1ywlA7 GLU 28 H -0.12 0.14 -0.05 -0.55 8.60 8.02 1ywlA7 GLU 28 HA -0.09 0.11 0.31 -0.75 4.29 3.87 1ywlA7 GLU 28 HB2 -0.06 -0.07 0.04 -0.04 2.09 1.96 1ywlA7 GLU 28 HB3 -0.06 0.07 -0.01 -0.04 1.99 1.95 1ywlA7 GLU 28 HG2 -0.12 -0.06 0.08 -0.04 2.34 2.21 1ywlA7 GLU 28 HG3 -0.08 0.04 0.03 -0.04 2.34 2.28 1ywlA7 ARG 29 H -0.04 0.07 -0.40 -0.55 8.46 7.53 1ywlA7 ARG 29 HA -0.02 0.09 0.46 -0.75 4.34 4.11 1ywlA7 ARG 29 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 1ywlA7 ARG 29 HB3 -0.01 0.06 -0.05 -0.04 1.80 1.75 1ywlA7 ARG 29 HG2 -0.01 0.04 0.00 -0.04 1.67 1.66 1ywlA7 ARG 29 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.56 1ywlA7 ARG 29 HD2 -0.02 -0.08 0.00 -0.04 3.22 3.08 1ywlA7 ARG 29 HD3 -0.01 0.03 0.02 -0.04 3.22 3.23 1ywlA7 ARG 30 H -0.01 0.29 -0.03 -0.55 8.46 8.16 1ywlA7 ARG 30 HA 0.02 0.01 0.32 -0.75 4.34 3.94 1ywlA7 ARG 30 HB2 0.02 0.12 0.16 -0.04 1.90 2.16 1ywlA7 ARG 30 HB3 0.03 0.02 0.05 -0.04 1.80 1.86 1ywlA7 ARG 30 HG2 0.05 -0.01 0.07 -0.04 1.67 1.74 1ywlA7 ARG 30 HG3 0.04 -0.01 0.01 -0.04 1.67 1.66 1ywlA7 ARG 30 HD2 0.12 -0.00 -0.13 -0.04 3.22 3.17 1ywlA7 ARG 30 HD3 0.09 0.01 -0.12 -0.04 3.22 3.16 1ywlA7 LEU 31 H -0.01 0.94 -0.31 -0.55 8.37 8.44 1ywlA7 LEU 31 HA 0.11 0.00 0.37 -0.75 4.35 4.09 1ywlA7 LEU 31 HB2 -0.04 0.04 -0.03 -0.04 1.64 1.58 1ywlA7 LEU 31 HB3 -0.03 0.05 0.07 -0.04 1.64 1.69 1ywlA7 LEU 31 HG 0.12 -0.03 -0.00 -0.04 1.64 1.69 1ywlA7 LEU 31 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1ywlA7 LEU 31 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 1ywlA7 THR 32 H -0.03 0.45 -0.02 -0.55 8.28 8.13 1ywlA7 THR 32 HA -0.08 -0.04 0.33 -0.75 4.39 3.85 1ywlA7 THR 32 HB -0.02 0.12 0.24 -0.04 4.32 4.61 1ywlA7 THR 32 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 1ywlA7 GLU 33 H 0.00 0.51 -0.19 -0.55 8.60 8.37 1ywlA7 GLU 33 HA 0.00 -0.03 0.26 -0.75 4.29 3.77 1ywlA7 GLU 33 HB2 0.02 0.03 0.08 -0.04 2.09 2.19 1ywlA7 GLU 33 HB3 0.05 0.07 0.00 -0.04 1.99 2.06 1ywlA7 GLU 33 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1ywlA7 GLU 33 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.21 1ywlA7 HIS 34 H 0.11 0.36 -0.17 -0.55 8.41 8.17 1ywlA7 HIS 34 HA 0.01 0.16 0.39 -0.75 4.63 4.44 1ywlA7 HIS 34 HB2 0.02 -0.09 0.10 -0.04 3.26 3.26 1ywlA7 HIS 34 HB3 0.01 0.21 0.25 -0.04 3.20 3.62 1ywlA7 HIS 34 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.89 1ywlA7 HIS 34 HE1 -0.04 -0.01 -0.08 -0.04 7.75 7.57 1ywlA7 ASN 35 H -0.51 0.36 0.00 -0.55 8.53 7.83 1ywlA7 ASN 35 HA -0.42 -0.05 0.34 -0.75 4.76 3.87 1ywlA7 ASN 35 HB2 -0.29 0.07 0.12 -0.04 2.88 2.74 1ywlA7 ASN 35 HB3 -0.17 -0.04 -0.03 -0.04 2.79 2.51 1ywlA7 ASN 35 HD21 -0.70 0.07 0.02 -0.04 7.03 6.38 1ywlA7 ASN 35 HD22 -0.24 -0.04 0.03 -0.04 7.74 7.45 1ywlA7 SER 36 H -0.06 0.50 -0.83 -0.55 8.46 7.52 1ywlA7 SER 36 HA -0.03 0.01 0.80 -0.75 4.49 4.52 1ywlA7 SER 36 HB2 -0.02 0.06 -0.05 -0.04 3.95 3.89 1ywlA7 SER 36 HB3 -0.01 -0.12 0.19 -0.04 3.93 3.95 1ywlA7 GLY 37 H 0.02 0.46 -0.33 -0.55 8.43 8.04 1ywlA7 GLY 37 HA2 0.04 -0.20 0.32 -0.51 4.01 3.67 1ywlA7 GLY 37 HA3 0.03 0.09 0.83 -0.51 4.01 4.45 1ywlA7 THR 38 H 0.06 -0.10 0.05 -0.55 8.28 7.74 1ywlA7 THR 38 HA 0.06 0.16 0.66 -0.75 4.39 4.51 1ywlA7 THR 38 HB 0.08 -0.08 -0.03 -0.04 4.32 4.24 1ywlA7 THR 38 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 1ywlA7 GLY 39 H 0.06 0.08 -0.06 -0.55 8.43 7.96 1ywlA7 GLY 39 HA2 0.04 -0.07 0.35 -0.51 4.01 3.82 1ywlA7 GLY 39 HA3 0.04 0.19 0.66 -0.51 4.01 4.39 1ywlA7 ALA 40 H 0.05 0.06 0.09 -0.55 8.40 8.05 1ywlA7 ALA 40 HA 0.05 -0.07 0.44 -0.75 4.34 4.01 1ywlA7 ALA 40 HB3 0.10 0.06 -0.08 -0.04 1.41 1.45 1ywlA7 LYS 41 H 0.05 0.02 0.11 -0.55 8.42 8.04 1ywlA7 LYS 41 HA 0.09 0.04 0.31 -0.75 4.32 4.01 1ywlA7 LYS 41 HB2 0.04 0.07 0.06 -0.04 1.87 1.99 1ywlA7 LYS 41 HB3 0.03 -0.02 0.12 -0.04 1.79 1.88 1ywlA7 LYS 41 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 1ywlA7 LYS 41 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.32 1ywlA7 LYS 41 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1ywlA7 LYS 41 HD3 0.01 -0.09 0.08 -0.04 1.68 1.65 1ywlA7 LYS 41 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1ywlA7 LYS 41 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ywlA7 TYR 42 H 0.14 0.29 0.19 -0.55 8.29 8.35 1ywlA7 TYR 42 HA 0.02 0.04 0.53 -0.75 4.56 4.39 1ywlA7 TYR 42 HB2 0.02 0.17 -0.26 -0.04 3.06 2.95 1ywlA7 TYR 42 HB3 0.02 0.00 -0.10 -0.04 2.98 2.86 1ywlA7 TYR 42 HD2 0.02 0.10 0.01 -0.04 7.15 7.23 1ywlA7 TYR 42 HE2 0.02 -0.02 0.02 -0.04 6.85 6.83 1ywlA7 THR 43 H 0.11 0.10 0.08 -0.55 8.28 8.03 1ywlA7 THR 43 HA 0.09 -0.10 0.35 -0.75 4.39 3.97 1ywlA7 THR 43 HB 0.12 0.21 -0.23 -0.04 4.32 4.39 1ywlA7 THR 43 HG23 0.06 -0.03 -0.28 -0.04 1.22 0.92 1ywlA7 ARG 44 H 0.00 0.02 0.04 -0.55 8.46 7.98 1ywlA7 ARG 44 HA 0.01 0.26 0.65 -0.75 4.34 4.51 1ywlA7 ARG 44 HB2 -0.03 -0.04 -0.00 -0.04 1.90 1.79 1ywlA7 ARG 44 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 1ywlA7 ARG 44 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 1ywlA7 ARG 44 HG3 -0.01 0.00 -0.06 -0.04 1.67 1.55 1ywlA7 ARG 44 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.12 1ywlA7 ARG 44 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1ywlA7 LEU 45 H 0.01 -0.03 0.02 -0.55 8.37 7.83 1ywlA7 LEU 45 HA 0.01 0.08 0.36 -0.75 4.35 4.05 1ywlA7 LEU 45 HB2 0.02 0.08 -0.01 -0.04 1.64 1.69 1ywlA7 LEU 45 HB3 0.01 0.02 0.10 -0.04 1.64 1.74 1ywlA7 LEU 45 HG 0.03 -0.17 0.03 -0.04 1.64 1.49 1ywlA7 LEU 45 HD13 0.03 0.05 -0.02 -0.04 0.93 0.95 1ywlA7 LEU 45 HD23 0.02 0.01 0.05 -0.04 0.89 0.94 1ywlA7 ALA 46 H 0.03 0.04 -0.31 -0.55 8.40 7.62 1ywlA7 ALA 46 HA 0.02 0.22 0.86 -0.75 4.34 4.68 1ywlA7 ALA 46 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1ywlA7 LYS 47 H 0.02 0.28 -0.27 -0.55 8.42 7.89 1ywlA7 LYS 47 HA 0.04 0.33 0.38 -0.75 4.32 4.32 1ywlA7 LYS 47 HB2 0.02 -0.09 0.15 -0.04 1.87 1.90 1ywlA7 LYS 47 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 1ywlA7 LYS 47 HG2 0.03 0.03 0.13 -0.04 1.46 1.61 1ywlA7 LYS 47 HG3 0.02 0.05 0.21 -0.04 1.46 1.70 1ywlA7 LYS 47 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 1ywlA7 LYS 47 HD3 0.01 -0.06 0.05 -0.04 1.68 1.64 1ywlA7 LYS 47 HE2 0.01 -0.00 0.14 -0.04 2.99 3.09 1ywlA7 LYS 47 HE3 0.01 0.05 0.09 -0.04 2.99 3.10 1ywlA7 ARG 48 H 0.01 0.02 -0.13 -0.55 8.46 7.81 1ywlA7 ARG 48 HA 0.01 0.06 0.46 -0.75 4.34 4.12 1ywlA7 ARG 48 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 1ywlA7 ARG 48 HB3 0.00 0.00 -0.11 -0.04 1.80 1.65 1ywlA7 ARG 48 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 1ywlA7 ARG 48 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 1ywlA7 ARG 48 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 1ywlA7 ARG 48 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1ywlA7 ARG 49 H 0.01 0.18 0.20 -0.55 8.46 8.30 1ywlA7 ARG 49 HA 0.01 0.22 1.01 -0.75 4.34 4.82 1ywlA7 ARG 49 HB2 -0.01 -0.13 -0.02 -0.04 1.90 1.70 1ywlA7 ARG 49 HB3 0.01 0.17 -0.05 -0.04 1.80 1.89 1ywlA7 ARG 49 HG2 0.02 0.01 0.20 -0.04 1.67 1.86 1ywlA7 ARG 49 HG3 -0.01 -0.08 -0.06 -0.04 1.67 1.49 1ywlA7 ARG 49 HD2 -0.09 -0.02 -0.03 -0.04 3.22 3.05 1ywlA7 ARG 49 HD3 -0.09 -0.06 -0.05 -0.04 3.22 2.98 1ywlA7 PRO 50 HA -0.01 0.09 0.52 -0.51 4.44 4.53 1ywlA7 PRO 50 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 1ywlA7 PRO 50 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 1ywlA7 PRO 50 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 1ywlA7 PRO 50 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1ywlA7 PRO 50 HD2 0.00 -0.09 0.20 -0.04 3.68 3.75 1ywlA7 PRO 50 HD3 0.00 0.28 0.13 -0.04 3.65 4.03 1ywlA7 VAL 51 H -0.00 0.26 0.24 -0.55 8.24 8.19 1ywlA7 VAL 51 HA -0.01 0.09 0.44 -0.75 4.13 3.90 1ywlA7 VAL 51 HB 0.03 -0.02 -0.03 -0.04 2.12 2.06 1ywlA7 VAL 51 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 1ywlA7 VAL 51 HG23 0.02 -0.01 0.11 -0.04 0.95 1.02 1ywlA7 ILE 52 H -0.02 0.35 0.36 -0.55 8.25 8.39 1ywlA7 ILE 52 HA -0.00 0.17 0.95 -0.75 4.18 4.54 1ywlA7 ILE 52 HB -0.02 -0.00 0.05 -0.04 1.89 1.88 1ywlA7 ILE 52 HG12 -0.05 0.32 0.18 -0.04 1.49 1.90 1ywlA7 ILE 52 HG13 -0.06 -0.18 -0.02 -0.04 1.21 0.90 1ywlA7 ILE 52 HG23 -0.02 0.04 -0.16 -0.04 0.93 0.75 1ywlA7 ILE 52 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1ywlA7 MET 53 H 0.00 0.17 0.17 -0.55 8.47 8.27 1ywlA7 MET 53 HA 0.06 0.30 0.96 -0.75 4.52 5.08 1ywlA7 MET 53 HB2 0.03 -0.03 0.17 -0.04 2.15 2.28 1ywlA7 MET 53 HB3 0.03 0.02 0.14 -0.04 2.03 2.18 1ywlA7 MET 53 HG2 0.11 0.20 0.13 -0.04 2.63 3.04 1ywlA7 MET 53 HG3 0.13 0.04 0.10 -0.04 2.56 2.79 1ywlA7 MET 53 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 1ywlA7 ILE 54 H 0.01 0.27 0.26 -0.55 8.25 8.25 1ywlA7 ILE 54 HA -0.10 0.23 0.90 -0.75 4.18 4.45 1ywlA7 ILE 54 HB -0.25 -0.01 0.11 -0.04 1.89 1.70 1ywlA7 ILE 54 HG12 -0.19 -0.02 -0.09 -0.04 1.49 1.15 1ywlA7 ILE 54 HG13 -0.10 0.09 -0.09 -0.04 1.21 1.08 1ywlA7 ILE 54 HG23 -0.08 0.00 -0.10 -0.04 0.93 0.71 1ywlA7 ILE 54 HD13 -0.08 -0.00 -0.20 -0.04 0.88 0.56 1ywlA7 HIS 55 H 0.11 0.16 0.18 -0.55 8.41 8.32 1ywlA7 HIS 55 HA 0.08 0.23 0.77 -0.75 4.63 4.96 1ywlA7 HIS 55 HB2 0.15 -0.19 0.03 -0.04 3.26 3.21 1ywlA7 HIS 55 HB3 0.12 0.05 -0.04 -0.04 3.20 3.29 1ywlA7 HIS 55 HD2 0.20 -0.08 -0.21 -0.04 6.97 6.84 1ywlA7 HIS 55 HE1 0.08 0.08 -0.01 -0.04 7.75 7.85 1ywlA7 THR 56 H 0.26 0.21 0.05 -0.55 8.28 8.25 1ywlA7 THR 56 HA 0.21 0.12 0.67 -0.75 4.39 4.64 1ywlA7 THR 56 HB 0.15 0.03 0.00 -0.04 4.32 4.46 1ywlA7 THR 56 HG23 0.11 -0.02 -0.20 -0.04 1.22 1.07 1ywlA7 GLU 57 H 0.19 0.50 0.25 -0.55 8.60 8.99 1ywlA7 GLU 57 HA -0.01 0.23 0.95 -0.75 4.29 4.70 1ywlA7 GLU 57 HB2 -0.09 -0.00 -0.08 -0.04 2.09 1.88 1ywlA7 GLU 57 HB3 -0.38 -0.13 -0.01 -0.04 1.99 1.43 1ywlA7 GLU 57 HG2 -0.93 -0.04 -0.02 -0.04 2.34 1.31 1ywlA7 GLU 57 HG3 -0.60 0.09 0.16 -0.04 2.34 1.95 1ywlA7 LYS 58 H -0.49 0.26 0.16 -0.55 8.42 7.80 1ywlA7 LYS 58 HA -0.53 0.16 0.84 -0.75 4.32 4.04 1ywlA7 LYS 58 HB2 -0.09 0.13 -0.15 -0.04 1.87 1.72 1ywlA7 LYS 58 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.64 1ywlA7 LYS 58 HG2 -0.47 -0.07 -0.40 -0.04 1.46 0.48 1ywlA7 LYS 58 HG3 -1.45 0.10 -0.14 -0.04 1.46 -0.08 1ywlA7 LYS 58 HD2 -0.04 0.06 -0.12 -0.04 1.69 1.54 1ywlA7 LYS 58 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 1ywlA7 LYS 58 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1ywlA7 LYS 58 HE3 -0.09 -0.06 -0.20 -0.04 2.99 2.60 1ywlA7 PHE 59 H -0.25 0.57 0.07 -0.55 8.34 8.19 1ywlA7 PHE 59 HA -0.09 0.13 1.01 -0.75 4.62 4.93 1ywlA7 PHE 59 HB2 0.04 0.08 0.17 -0.04 3.15 3.40 1ywlA7 PHE 59 HB3 -0.01 -0.06 0.00 -0.04 3.06 2.95 1ywlA7 PHE 59 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.20 1ywlA7 PHE 59 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 1ywlA7 PHE 59 HZ -0.09 0.05 -0.08 -0.04 7.32 7.16 1ywlA7 GLU 60 H 0.08 0.06 0.20 -0.55 8.60 8.39 1ywlA7 GLU 60 HA -0.06 0.20 0.97 -0.75 4.29 4.64 1ywlA7 GLU 60 HB2 -0.02 0.05 0.05 -0.04 2.09 2.13 1ywlA7 GLU 60 HB3 -0.04 0.08 -0.04 -0.04 1.99 1.95 1ywlA7 GLU 60 HG2 0.02 -0.20 0.10 -0.04 2.34 2.23 1ywlA7 GLU 60 HG3 0.00 0.00 -0.11 -0.04 2.34 2.19 1ywlA7 THR 61 H 0.05 -0.02 0.18 -0.55 8.28 7.94 1ywlA7 THR 61 HA 0.02 0.24 0.81 -0.75 4.39 4.71 1ywlA7 THR 61 HB -0.01 -0.06 0.11 -0.04 4.32 4.31 1ywlA7 THR 61 HG23 -0.00 0.06 -0.02 -0.04 1.22 1.22 1ywlA7 ARG 62 H 0.01 0.24 0.19 -0.55 8.46 8.34 1ywlA7 ARG 62 HA -0.01 0.14 0.45 -0.75 4.34 4.17 1ywlA7 ARG 62 HB2 0.03 0.08 0.12 -0.04 1.90 2.09 1ywlA7 ARG 62 HB3 -0.01 0.02 0.07 -0.04 1.80 1.83 1ywlA7 ARG 62 HG2 -0.02 0.06 -0.03 -0.04 1.67 1.63 1ywlA7 ARG 62 HG3 -0.07 -0.08 0.04 -0.04 1.67 1.52 1ywlA7 ARG 62 HD2 -0.04 0.02 -0.00 -0.04 3.22 3.16 1ywlA7 ARG 62 HD3 0.07 -0.00 -0.00 -0.04 3.22 3.24 1ywlA7 SER 63 H -0.04 0.08 -0.04 -0.55 8.46 7.92 1ywlA7 SER 63 HA -0.07 0.13 0.34 -0.75 4.49 4.13 1ywlA7 SER 63 HB2 -0.05 -0.07 0.07 -0.04 3.95 3.86 1ywlA7 SER 63 HB3 -0.06 0.10 -0.03 -0.04 3.93 3.90 1ywlA7 GLU 64 H -0.10 0.02 -0.33 -0.55 8.60 7.64 1ywlA7 GLU 64 HA -0.21 0.14 0.42 -0.75 4.29 3.89 1ywlA7 GLU 64 HB2 -0.11 -0.06 0.10 -0.04 2.09 1.98 1ywlA7 GLU 64 HB3 -0.37 0.08 -0.04 -0.04 1.99 1.62 1ywlA7 GLU 64 HG2 -0.07 -0.06 -0.01 -0.04 2.34 2.15 1ywlA7 GLU 64 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 1ywlA7 ALA 65 H -0.23 0.37 -0.19 -0.55 8.40 7.80 1ywlA7 ALA 65 HA -0.66 0.03 0.32 -0.75 4.34 3.28 1ywlA7 ALA 65 HB3 -0.29 0.01 0.09 -0.04 1.41 1.18 1ywlA7 THR 66 H -0.23 0.63 -0.07 -0.55 8.28 8.06 1ywlA7 THR 66 HA -0.19 0.02 0.39 -0.75 4.39 3.85 1ywlA7 THR 66 HB -0.12 -0.01 0.09 -0.04 4.32 4.24 1ywlA7 THR 66 HG23 -0.11 0.05 0.02 -0.04 1.22 1.13 1ywlA7 LYS 67 H -0.24 0.24 -0.61 -0.55 8.42 7.26 1ywlA7 LYS 67 HA -0.14 -0.01 0.46 -0.75 4.32 3.88 1ywlA7 LYS 67 HB2 -0.18 0.17 0.28 -0.04 1.87 2.10 1ywlA7 LYS 67 HB3 -0.21 0.01 0.06 -0.04 1.79 1.61 1ywlA7 LYS 67 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.30 1ywlA7 LYS 67 HG3 -0.11 -0.04 0.06 -0.04 1.46 1.34 1ywlA7 LYS 67 HD2 -0.10 0.13 -0.05 -0.04 1.69 1.63 1ywlA7 LYS 67 HD3 -0.08 -0.04 -0.05 -0.04 1.68 1.48 1ywlA7 LYS 67 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 1ywlA7 LYS 67 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1ywlA7 ALA 68 H -0.42 0.76 0.01 -0.55 8.40 8.20 1ywlA7 ALA 68 HA -0.19 0.00 0.34 -0.75 4.34 3.74 1ywlA7 ALA 68 HB3 -0.36 0.03 0.04 -0.04 1.41 1.08 1ywlA7 GLU 69 H -0.18 0.36 -0.38 -0.55 8.60 7.85 1ywlA7 GLU 69 HA 0.11 0.04 0.39 -0.75 4.29 4.07 1ywlA7 GLU 69 HB2 -0.09 0.03 0.11 -0.04 2.09 2.09 1ywlA7 GLU 69 HB3 -0.02 0.04 0.08 -0.04 1.99 2.06 1ywlA7 GLU 69 HG2 0.17 -0.01 0.00 -0.04 2.34 2.46 1ywlA7 GLU 69 HG3 0.15 -0.02 -0.02 -0.04 2.34 2.41 1ywlA7 ALA 70 H -0.07 0.60 0.06 -0.55 8.40 8.45 1ywlA7 ALA 70 HA -0.02 0.00 0.34 -0.75 4.34 3.90 1ywlA7 ALA 70 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 1ywlA7 ALA 71 H -0.12 0.59 -0.42 -0.55 8.40 7.90 1ywlA7 ALA 71 HA -0.15 0.01 0.43 -0.75 4.34 3.88 1ywlA7 ALA 71 HB3 -0.40 0.02 0.01 -0.04 1.41 1.00 1ywlA7 PHE 72 H 0.07 0.63 -0.04 -0.55 8.34 8.44 1ywlA7 PHE 72 HA -0.11 -0.10 0.26 -0.75 4.62 3.92 1ywlA7 PHE 72 HB2 0.03 0.20 0.25 -0.04 3.15 3.59 1ywlA7 PHE 72 HB3 0.04 0.04 0.01 -0.04 3.06 3.11 1ywlA7 PHE 72 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 1ywlA7 PHE 72 HE2 0.05 0.00 -0.07 -0.04 7.38 7.32 1ywlA7 PHE 72 HZ 0.27 -0.11 -0.05 -0.04 7.32 7.39 1ywlA7 LYS 73 H 0.02 0.30 -0.91 -0.55 8.42 7.27 1ywlA7 LYS 73 HA -0.06 0.10 0.75 -0.75 4.32 4.35 1ywlA7 LYS 73 HB2 0.03 -0.04 -0.01 -0.04 1.87 1.81 1ywlA7 LYS 73 HB3 -0.02 0.14 0.08 -0.04 1.79 1.96 1ywlA7 LYS 73 HG2 -0.03 -0.00 0.14 -0.04 1.46 1.53 1ywlA7 LYS 73 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1ywlA7 LYS 73 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 1ywlA7 LYS 73 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.56 1ywlA7 LYS 73 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1ywlA7 LYS 73 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1ywlA7 LYS 74 H -0.07 0.35 0.04 -0.55 8.42 8.19 1ywlA7 LYS 74 HA -0.06 0.09 0.76 -0.75 4.32 4.36 1ywlA7 LYS 74 HB2 -0.06 -0.08 0.17 -0.04 1.87 1.86 1ywlA7 LYS 74 HB3 -0.07 0.06 0.14 -0.04 1.79 1.88 1ywlA7 LYS 74 HG2 -0.13 0.20 -0.01 -0.04 1.46 1.49 1ywlA7 LYS 74 HG3 -0.08 -0.09 0.12 -0.04 1.46 1.37 1ywlA7 LYS 74 HD2 -0.09 0.06 -0.08 -0.04 1.69 1.53 1ywlA7 LYS 74 HD3 -0.13 -0.06 -0.00 -0.04 1.68 1.45 1ywlA7 LYS 74 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.84 1ywlA7 LYS 74 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.90 1ywlA7 LEU 75 H -0.12 0.29 -0.74 -0.55 8.37 7.25 1ywlA7 LEU 75 HA -0.08 0.06 0.72 -0.75 4.35 4.29 1ywlA7 LEU 75 HB2 -0.13 0.07 -0.20 -0.04 1.64 1.34 1ywlA7 LEU 75 HB3 -0.06 -0.24 -0.19 -0.04 1.64 1.11 1ywlA7 LEU 75 HG -0.17 0.16 -0.62 -0.04 1.64 0.97 1ywlA7 LEU 75 HD13 -0.38 -0.04 -0.30 -0.04 0.93 0.17 1ywlA7 LEU 75 HD23 -0.06 0.05 -0.02 -0.04 0.89 0.82 1ywlA7 THR 76 H -0.09 -0.04 0.16 -0.55 8.28 7.76 1ywlA7 THR 76 HA -0.18 0.34 0.68 -0.75 4.39 4.48 1ywlA7 THR 76 HB -0.09 0.17 -0.24 -0.04 4.32 4.12 1ywlA7 THR 76 HG23 -0.08 -0.07 0.01 -0.04 1.22 1.04 1ywlA7 ARG 77 H -0.19 0.27 0.15 -0.55 8.46 8.14 1ywlA7 ARG 77 HA -0.46 0.09 0.32 -0.75 4.34 3.54 1ywlA7 ARG 77 HB2 -0.23 0.03 0.18 -0.04 1.90 1.83 1ywlA7 ARG 77 HB3 -0.21 0.03 -0.03 -0.04 1.80 1.55 1ywlA7 ARG 77 HG2 -1.13 -0.01 0.12 -0.04 1.67 0.61 1ywlA7 ARG 77 HG3 -0.64 0.04 0.08 -0.04 1.67 1.10 1ywlA7 ARG 77 HD2 -0.15 -0.01 0.00 -0.04 3.22 3.03 1ywlA7 ARG 77 HD3 -0.18 0.00 -0.00 -0.04 3.22 3.00 1ywlA7 LYS 78 H -0.10 -0.09 -0.78 -0.55 8.42 6.89 1ywlA7 LYS 78 HA -0.02 0.23 0.83 -0.75 4.32 4.60 1ywlA7 LYS 78 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.82 1ywlA7 LYS 78 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.80 1ywlA7 LYS 78 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.42 1ywlA7 LYS 78 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.42 1ywlA7 LYS 78 HD2 0.01 -0.03 -0.15 -0.04 1.69 1.49 1ywlA7 LYS 78 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 1ywlA7 LYS 78 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1ywlA7 LYS 78 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ywlA7 GLN 79 H -0.03 0.10 0.10 -0.55 8.47 8.08 1ywlA7 GLN 79 HA 0.02 0.08 0.36 -0.75 4.36 4.06 1ywlA7 GLN 79 HB2 -0.05 -0.12 0.24 -0.04 2.15 2.18 1ywlA7 GLN 79 HB3 -0.04 0.09 0.12 -0.04 2.02 2.16 1ywlA7 GLN 79 HG2 -0.03 0.25 0.15 -0.04 2.40 2.73 1ywlA7 GLN 79 HG3 -0.00 -0.01 0.14 -0.04 2.39 2.48 1ywlA7 GLN 79 HE21 0.00 0.00 0.04 -0.04 6.97 6.98 1ywlA7 GLN 79 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1ywlA7 LYS 80 H -0.03 0.69 -0.54 -0.55 8.42 7.99 1ywlA7 LYS 80 HA 0.17 0.05 0.41 -0.75 4.32 4.20 1ywlA7 LYS 80 HB2 -0.05 0.17 -0.13 -0.04 1.87 1.82 1ywlA7 LYS 80 HB3 0.03 -0.01 -0.15 -0.04 1.79 1.62 1ywlA7 LYS 80 HG2 0.03 0.01 -0.15 -0.04 1.46 1.32 1ywlA7 LYS 80 HG3 -0.04 -0.07 -0.18 -0.04 1.46 1.14 1ywlA7 LYS 80 HD2 -0.22 -0.21 -0.51 -0.04 1.69 0.71 1ywlA7 LYS 80 HD3 -0.26 -0.04 -0.34 -0.04 1.68 0.99 1ywlA7 LYS 80 HE2 -0.72 -0.05 -0.07 -0.04 2.99 2.11 1ywlA7 LYS 80 HE3 -0.50 0.30 -0.20 -0.04 2.99 2.56 1ywlA7 GLU 81 H 0.09 0.27 -0.06 -0.55 8.60 8.36 1ywlA7 GLU 81 HA 0.46 -0.00 0.32 -0.75 4.29 4.31 1ywlA7 GLU 81 HB2 0.11 0.24 0.31 -0.04 2.09 2.71 1ywlA7 GLU 81 HB3 0.10 -0.04 0.04 -0.04 1.99 2.05 1ywlA7 GLU 81 HG2 0.09 -0.02 0.05 -0.04 2.34 2.41 1ywlA7 GLU 81 HG3 0.14 -0.01 0.14 -0.04 2.34 2.56 1ywlA7 GLN 82 H 0.11 0.36 -0.79 -0.55 8.47 7.60 1ywlA7 GLN 82 HA 0.10 0.06 0.68 -0.75 4.36 4.45 1ywlA7 GLN 82 HB2 0.07 -0.02 -0.04 -0.04 2.15 2.11 1ywlA7 GLN 82 HB3 0.09 0.11 0.05 -0.04 2.02 2.23 1ywlA7 GLN 82 HG2 0.07 0.02 -0.03 -0.04 2.40 2.41 1ywlA7 GLN 82 HG3 0.08 -0.09 0.07 -0.04 2.39 2.40 1ywlA7 GLN 82 HE21 0.06 -0.00 -0.11 -0.04 6.97 6.88 1ywlA7 GLN 82 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 1ywlA7 TYR 83 H 0.20 0.76 0.28 -0.55 8.29 8.99 1ywlA7 TYR 83 HA 0.05 -0.04 0.37 -0.75 4.56 4.18 1ywlA7 TYR 83 HB2 0.00 0.01 0.13 -0.04 3.06 3.16 1ywlA7 TYR 83 HB3 -0.00 0.10 0.30 -0.04 2.98 3.34 1ywlA7 TYR 83 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.06 1ywlA7 TYR 83 HE2 -0.14 -0.02 -0.08 -0.04 6.85 6.57 1ywlA7 LEU 84 H 0.06 0.43 -0.60 -0.55 8.37 7.71 1ywlA7 LEU 84 HA -0.15 0.10 0.68 -0.75 4.35 4.22 1ywlA7 LEU 84 HB2 0.34 0.12 0.01 -0.04 1.64 2.07 1ywlA7 LEU 84 HB3 0.26 -0.03 0.03 -0.04 1.64 1.85 1ywlA7 LEU 84 HG -0.67 -0.01 -0.19 -0.04 1.64 0.72 1ywlA7 LEU 84 HD13 -0.57 0.03 -0.25 -0.04 0.93 0.10 1ywlA7 LEU 84 HD23 -0.19 -0.04 -0.12 -0.04 0.89 0.51 1ywlA7 LYS 85 H 0.14 0.26 -0.00 -0.55 8.42 8.26 1ywlA7 LYS 85 HA 0.08 0.02 0.50 -0.75 4.32 4.16 1ywlA7 LYS 85 HB2 0.08 0.35 0.40 -0.04 1.87 2.65 1ywlA7 LYS 85 HB3 0.08 -0.08 0.26 -0.04 1.79 2.01 1ywlA7 LYS 85 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.41 1ywlA7 LYS 85 HG3 0.02 -0.04 0.10 -0.04 1.46 1.50 1ywlA7 LYS 85 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.62 1ywlA7 LYS 85 HD3 0.01 0.11 0.07 -0.04 1.68 1.83 1ywlA7 LYS 85 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1ywlA7 LYS 85 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1ywlA7 THR 86 H 0.12 0.67 0.02 -0.55 8.28 8.55 1ywlA7 THR 86 HA 0.10 -0.02 0.34 -0.75 4.39 4.06 1ywlA7 THR 86 HB 0.12 -0.03 0.03 -0.04 4.32 4.39 1ywlA7 THR 86 HG23 0.18 0.05 -0.15 -0.04 1.22 1.26 1ywlA7 PHE 87 H 0.23 0.17 -0.81 -0.55 8.34 7.37 1ywlA7 PHE 87 HA 0.05 0.01 0.60 -0.75 4.62 4.53 1ywlA7 PHE 87 HB2 -0.00 -0.06 0.10 -0.04 3.15 3.15 1ywlA7 PHE 87 HB3 -0.04 0.16 0.24 -0.04 3.06 3.38 1ywlA7 PHE 87 HD2 -0.01 -0.02 0.06 -0.04 7.28 7.27 1ywlA7 PHE 87 HE2 -0.03 0.07 0.09 -0.04 7.38 7.47 1ywlA7 PHE 87 HZ -0.06 -0.06 0.03 -0.04 7.32 7.20 1ywlA7 HIS 88 H 0.15 0.83 0.28 -0.55 8.41 9.12 1ywlA7 HIS 88 HA -0.45 -0.00 0.45 -0.75 4.63 3.87 1ywlA7 HIS 88 HB2 -0.05 -0.07 0.11 -0.04 3.26 3.21 1ywlA7 HIS 88 HB3 -0.03 -0.05 0.21 -0.04 3.20 3.29 1ywlA7 HIS 88 HD2 -0.05 -0.04 -0.00 -0.04 6.97 6.83 1ywlA7 HIS 88 HE1 -0.08 -0.05 -0.04 -0.04 7.75 7.53 1ywlA7 LEU 89 H 0.11 0.92 0.02 -0.55 8.37 8.87 1ywlA7 LEU 89 HA 0.06 -0.07 0.34 -0.75 4.35 3.92 1ywlA7 LEU 89 HB2 0.07 0.04 0.07 -0.04 1.64 1.78 1ywlA7 LEU 89 HB3 0.06 -0.08 -0.02 -0.04 1.64 1.56 1ywlA7 LEU 89 HG 0.09 0.05 0.00 -0.04 1.64 1.74 1ywlA7 LEU 89 HD13 0.06 -0.06 -0.17 -0.04 0.93 0.72 1ywlA7 LEU 89 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 1ywlA7 GLU 90 H 0.05 0.19 -0.19 -0.55 8.60 8.10 1ywlA7 GLU 90 HA 0.14 -0.07 0.33 -0.75 4.29 3.93 1ywlA7 GLU 90 HB2 0.10 0.12 0.18 -0.04 2.09 2.44 1ywlA7 GLU 90 HB3 0.07 0.01 -0.04 -0.04 1.99 2.00 1ywlA7 GLU 90 HG2 0.16 -0.03 0.05 -0.04 2.34 2.48 1ywlA7 GLU 90 HG3 0.12 -0.03 0.08 -0.04 2.34 2.47 1ywlA7 HIS 91 H 0.06 0.21 0.20 -0.55 8.41 8.34 1ywlA7 HIS 91 HA -0.05 -0.02 0.41 -0.75 4.63 4.21 1ywlA7 HIS 91 HB2 -0.10 -0.15 0.13 -0.04 3.26 3.11 1ywlA7 HIS 91 HB3 -0.14 0.49 -0.04 -0.04 3.20 3.47 1ywlA7 HIS 91 HD2 -0.11 -0.07 -0.07 -0.04 6.97 6.68 1ywlA7 HIS 91 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.62 1ywlA7 HIS 92 H 0.09 0.09 0.06 -0.55 8.41 8.11 1ywlA7 HIS 92 HA -0.03 -0.07 0.37 -0.75 4.63 4.15 1ywlA7 HIS 92 HB2 -0.36 -0.00 -0.37 -0.04 3.26 2.48 1ywlA7 HIS 92 HB3 -0.32 0.08 0.27 -0.04 3.20 3.19 1ywlA7 HIS 92 HD2 0.00 -0.06 0.01 -0.04 6.97 6.88 1ywlA7 HIS 92 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 1ywlA7 HIS 93 H 0.14 0.03 -0.05 -0.55 8.41 7.99 1ywlA7 HIS 93 HA -0.07 0.10 0.42 -0.75 4.63 4.32 1ywlA7 HIS 93 HB2 0.04 -0.03 -0.53 -0.04 3.26 2.70 1ywlA7 HIS 93 HB3 0.07 -0.02 -0.05 -0.04 3.20 3.16 1ywlA7 HIS 93 HD2 -0.05 -0.06 0.09 -0.04 6.97 6.90 1ywlA7 HIS 93 HE1 0.01 -0.03 0.03 -0.04 7.75 7.71 1ywlA7 HIS 94 H 0.25 0.19 -0.00 -0.55 8.41 8.30 1ywlA7 HIS 94 HA 0.08 0.23 0.96 -0.75 4.63 5.14 1ywlA7 HIS 94 HB2 0.06 -0.02 -0.04 -0.04 3.26 3.23 1ywlA7 HIS 94 HB3 0.08 0.00 0.19 -0.04 3.20 3.43 1ywlA7 HIS 94 HD2 0.06 -0.02 -0.08 -0.04 6.97 6.88 1ywlA7 HIS 94 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.69 1ywlA7 HIS 95 H 0.14 0.39 0.08 -0.55 8.41 8.48 1ywlA7 HIS 95 HA 0.14 0.10 0.52 -0.75 4.63 4.64 1ywlA7 HIS 95 HB2 0.12 -0.01 -0.33 -0.04 3.26 3.01 1ywlA7 HIS 95 HB3 0.11 0.04 -0.08 -0.04 3.20 3.24 1ywlA7 HIS 95 HD2 0.11 0.04 0.14 -0.04 6.97 7.22 1ywlA7 HIS 95 HE1 0.05 0.04 0.01 -0.04 7.75 7.80 1ywlA7 HIS 96 H -0.32 0.13 0.05 -0.55 8.41 7.72 1ywlA7 HIS 96 HA -0.04 0.27 0.77 -0.75 4.63 4.87 1ywlA7 HIS 96 HB2 -0.03 -0.01 -0.02 -0.04 3.26 3.16 1ywlA7 HIS 96 HB3 -0.11 0.04 0.08 -0.04 3.20 3.16 1ywlA7 HIS 96 HD2 -0.03 0.01 0.05 -0.04 6.97 6.95 1ywlA7 HIS 96 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70