============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 10 0.900 9.193 -5.412 -3.901 -99.200 -91.000 HIS 11 0.900 16.463 1.156 -0.277 -99.200 -91.000 HIS 22 0.900 12.537 4.975 -4.449 -99.200 -91.000 TYR 33 0.840 13.784 13.878 -5.434 -99.200 -91.000 HIS 48 0.900 20.269 4.747 -7.396 -99.200 -91.000 TYR 49 0.840 16.734 3.475 -5.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9hA9 MET 43 HA 0.03 -0.03 0.09 -0.75 4.52 3.86 2k9hA9 MET 43 HB2 -0.00 -0.05 0.05 -0.04 2.15 2.11 2k9hA9 MET 43 HB3 0.15 0.03 0.01 -0.04 2.03 2.17 2k9hA9 MET 43 HG2 0.07 0.01 -0.04 -0.04 2.63 2.63 2k9hA9 MET 43 HG3 0.06 -0.01 -0.02 -0.04 2.56 2.55 2k9hA9 MET 43 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.02 2k9hA9 GLY 44 H -0.03 0.24 0.12 -0.55 8.43 8.21 2k9hA9 GLY 44 HA2 -0.01 0.13 0.41 -0.51 4.01 4.02 2k9hA9 GLY 44 HA3 -0.02 0.03 0.32 -0.51 4.01 3.82 2k9hA9 SER 45 H -0.02 0.20 0.12 -0.55 8.46 8.22 2k9hA9 SER 45 HA -0.03 0.12 0.36 -0.75 4.49 4.18 2k9hA9 SER 45 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 2k9hA9 SER 45 HB3 -0.02 0.04 0.13 -0.04 3.93 4.04 2k9hA9 MET 46 H -0.05 0.04 -0.52 -0.55 8.47 7.40 2k9hA9 MET 46 HA -0.06 0.16 0.68 -0.75 4.52 4.55 2k9hA9 MET 46 HB2 -0.04 -0.03 -0.20 -0.04 2.15 1.84 2k9hA9 MET 46 HB3 -0.06 0.04 -0.06 -0.04 2.03 1.92 2k9hA9 MET 46 HG2 -0.07 -0.05 -0.02 -0.04 2.63 2.45 2k9hA9 MET 46 HG3 -0.05 -0.04 -0.35 -0.04 2.56 2.08 2k9hA9 MET 46 HE3 -0.02 -0.03 -0.06 -0.04 2.10 1.95 2k9hA9 VAL 47 H -0.08 0.45 -0.13 -0.55 8.24 7.94 2k9hA9 VAL 47 HA -0.14 0.22 0.64 -0.75 4.13 4.10 2k9hA9 VAL 47 HB -0.08 -0.08 0.08 -0.04 2.12 2.00 2k9hA9 VAL 47 HG13 -0.10 0.06 -0.37 -0.04 0.97 0.52 2k9hA9 VAL 47 HG23 -0.06 -0.02 -0.29 -0.04 0.95 0.53 2k9hA9 CYS 48 H -0.19 0.57 0.14 -0.55 8.50 8.48 2k9hA9 CYS 48 HA -0.11 0.05 0.39 -0.75 4.58 4.16 2k9hA9 CYS 48 HB2 -0.26 0.13 0.08 -0.04 2.97 2.89 2k9hA9 CYS 48 HB3 -0.05 -0.15 0.08 -0.04 2.97 2.81 2k9hA9 ASP 49 H -0.07 0.13 0.18 -0.55 8.40 8.09 2k9hA9 ASP 49 HA -0.17 0.15 0.39 -0.75 4.63 4.25 2k9hA9 ASP 49 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.70 2k9hA9 ASP 49 HB3 -0.00 0.06 0.09 -0.04 2.70 2.80 2k9hA9 VAL 50 H -0.01 -0.12 -0.35 -0.55 8.24 7.21 2k9hA9 VAL 50 HA 0.14 0.27 0.84 -0.75 4.13 4.63 2k9hA9 VAL 50 HB 0.09 -0.16 0.07 -0.04 2.12 2.08 2k9hA9 VAL 50 HG13 0.09 0.03 -0.22 -0.04 0.97 0.83 2k9hA9 VAL 50 HG23 0.05 0.01 -0.12 -0.04 0.95 0.85 2k9hA9 CYS 51 H 0.15 0.06 0.03 -0.55 8.50 8.19 2k9hA9 CYS 51 HA 0.20 0.08 0.35 -0.75 4.58 4.45 2k9hA9 CYS 51 HB2 0.35 0.06 0.00 -0.04 2.97 3.34 2k9hA9 CYS 51 HB3 0.30 0.04 0.04 -0.04 2.97 3.31 2k9hA9 HIS 52 H 0.03 0.07 -0.75 -0.55 8.41 7.22 2k9hA9 HIS 52 HA 0.03 0.19 0.17 -0.75 4.63 4.26 2k9hA9 HIS 52 HB2 0.06 0.02 -0.35 -0.04 3.26 2.95 2k9hA9 HIS 52 HB3 0.03 -0.01 0.13 -0.04 3.20 3.31 2k9hA9 HIS 52 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.91 2k9hA9 HIS 52 HE1 0.02 0.11 -0.02 -0.04 7.75 7.82 2k9hA9 HIS 53 H 0.11 -0.09 -0.43 -0.55 8.41 7.45 2k9hA9 HIS 53 HA 0.01 0.18 0.72 -0.75 4.63 4.80 2k9hA9 HIS 53 HB2 0.14 0.11 -0.12 -0.04 3.26 3.35 2k9hA9 HIS 53 HB3 -0.06 -0.11 -0.10 -0.04 3.20 2.90 2k9hA9 HIS 53 HD2 0.13 0.01 -0.02 -0.04 6.97 7.06 2k9hA9 HIS 53 HE1 0.04 0.03 0.01 -0.04 7.75 7.79 2k9hA9 GLU 54 H -0.46 0.16 0.10 -0.55 8.60 7.86 2k9hA9 GLU 54 HA -0.13 0.17 0.57 -0.75 4.29 4.15 2k9hA9 GLU 54 HB2 -0.15 -0.03 0.02 -0.04 2.09 1.90 2k9hA9 GLU 54 HB3 -0.16 0.00 0.07 -0.04 1.99 1.86 2k9hA9 GLU 54 HG2 -0.07 0.24 -0.13 -0.04 2.34 2.35 2k9hA9 GLU 54 HG3 -0.08 -0.05 -0.06 -0.04 2.34 2.11 2k9hA9 CYS 55 H -0.15 0.60 0.28 -0.55 8.50 8.67 2k9hA9 CYS 55 HA -0.16 0.11 0.63 -0.75 4.58 4.40 2k9hA9 CYS 55 HB2 -0.38 -0.01 0.04 -0.04 2.97 2.57 2k9hA9 CYS 55 HB3 -0.12 0.12 0.03 -0.04 2.97 2.96 2k9hA9 GLU 56 H 0.01 0.12 0.05 -0.55 8.60 8.24 2k9hA9 GLU 56 HA -0.01 0.13 0.39 -0.75 4.29 4.04 2k9hA9 GLU 56 HB2 -0.02 -0.02 -0.09 -0.04 2.09 1.91 2k9hA9 GLU 56 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.93 2k9hA9 GLU 56 HG2 -0.06 0.08 -0.02 -0.04 2.34 2.30 2k9hA9 GLU 56 HG3 -0.03 -0.02 -0.13 -0.04 2.34 2.12 2k9hA9 THR 57 H -0.01 0.06 -0.04 -0.55 8.28 7.74 2k9hA9 THR 57 HA -0.02 0.26 0.65 -0.75 4.39 4.53 2k9hA9 THR 57 HB -0.00 0.03 0.17 -0.04 4.32 4.47 2k9hA9 THR 57 HG23 -0.01 0.08 -0.16 -0.04 1.22 1.08 2k9hA9 ALA 58 H -0.01 0.24 0.15 -0.55 8.40 8.22 2k9hA9 ALA 58 HA -0.02 0.17 0.55 -0.75 4.34 4.28 2k9hA9 ALA 58 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2k9hA9 LYS 59 H 0.01 -0.01 -0.25 -0.55 8.42 7.61 2k9hA9 LYS 59 HA 0.01 0.22 0.68 -0.75 4.32 4.48 2k9hA9 LYS 59 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 2k9hA9 LYS 59 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 2k9hA9 LYS 59 HG2 0.02 0.04 -0.01 -0.04 1.46 1.48 2k9hA9 LYS 59 HG3 0.03 0.01 -0.14 -0.04 1.46 1.33 2k9hA9 LYS 59 HD2 0.02 -0.01 0.10 -0.04 1.69 1.75 2k9hA9 LYS 59 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2k9hA9 LYS 59 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2k9hA9 LYS 59 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2k9hA9 GLU 60 H 0.04 0.03 -0.04 -0.55 8.60 8.08 2k9hA9 GLU 60 HA 0.12 0.13 0.45 -0.75 4.29 4.24 2k9hA9 GLU 60 HB2 0.06 -0.13 0.17 -0.04 2.09 2.15 2k9hA9 GLU 60 HB3 0.17 0.13 0.15 -0.04 1.99 2.40 2k9hA9 GLU 60 HG2 0.03 0.05 0.17 -0.04 2.34 2.55 2k9hA9 GLU 60 HG3 0.27 0.07 0.09 -0.04 2.34 2.73 2k9hA9 LEU 61 H 0.02 0.18 -0.54 -0.55 8.37 7.49 2k9hA9 LEU 61 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 2k9hA9 LEU 61 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 2k9hA9 LEU 61 HB3 -0.01 0.22 -0.05 -0.04 1.64 1.75 2k9hA9 LEU 61 HG -0.04 -0.08 -0.14 -0.04 1.64 1.34 2k9hA9 LEU 61 HD13 -0.15 -0.01 -0.35 -0.04 0.93 0.38 2k9hA9 LEU 61 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.77 2k9hA9 GLU 62 H 0.03 0.38 -0.39 -0.55 8.60 8.07 2k9hA9 GLU 62 HA 0.02 0.04 0.42 -0.75 4.29 4.02 2k9hA9 GLU 62 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 2k9hA9 GLU 62 HB3 0.02 0.08 0.08 -0.04 1.99 2.13 2k9hA9 GLU 62 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 2k9hA9 GLU 62 HG3 0.01 -0.02 0.08 -0.04 2.34 2.36 2k9hA9 SER 63 H 0.06 0.28 -0.24 -0.55 8.46 8.01 2k9hA9 SER 63 HA -0.00 0.11 0.59 -0.75 4.49 4.42 2k9hA9 SER 63 HB2 0.06 0.11 0.17 -0.04 3.95 4.24 2k9hA9 SER 63 HB3 -0.07 0.04 0.07 -0.04 3.93 3.93 2k9hA9 HIS 64 H 0.14 0.44 -0.02 -0.55 8.41 8.43 2k9hA9 HIS 64 HA 0.02 0.04 0.44 -0.75 4.63 4.37 2k9hA9 HIS 64 HB2 -0.01 0.10 0.11 -0.04 3.26 3.42 2k9hA9 HIS 64 HB3 -0.04 0.04 0.20 -0.04 3.20 3.36 2k9hA9 HIS 64 HD2 -0.09 -0.12 -0.12 -0.04 6.97 6.60 2k9hA9 HIS 64 HE1 -0.83 0.06 -0.04 -0.04 7.75 6.90 2k9hA9 ARG 65 H 0.11 0.63 0.02 -0.55 8.46 8.66 2k9hA9 ARG 65 HA 0.08 -0.13 0.38 -0.75 4.34 3.92 2k9hA9 ARG 65 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 2k9hA9 ARG 65 HB3 0.02 -0.05 0.18 -0.04 1.80 1.91 2k9hA9 ARG 65 HG2 0.03 0.11 0.09 -0.04 1.67 1.86 2k9hA9 ARG 65 HG3 0.02 0.04 -0.07 -0.04 1.67 1.62 2k9hA9 ARG 65 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 2k9hA9 ARG 65 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 2k9hA9 GLN 66 H 0.02 0.27 -0.40 -0.55 8.47 7.82 2k9hA9 GLN 66 HA 0.01 0.03 0.45 -0.75 4.36 4.09 2k9hA9 GLN 66 HB2 -0.01 0.12 0.13 -0.04 2.15 2.35 2k9hA9 GLN 66 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2k9hA9 GLN 66 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 2k9hA9 GLN 66 HG3 0.01 0.06 0.09 -0.04 2.39 2.51 2k9hA9 GLN 66 HE21 0.00 0.49 0.03 -0.04 6.97 7.46 2k9hA9 GLN 66 HE22 -0.01 -0.09 -0.03 -0.04 7.69 7.52 2k9hA9 SER 67 H -0.01 0.36 -0.24 -0.55 8.46 8.03 2k9hA9 SER 67 HA -0.04 0.08 0.55 -0.75 4.49 4.33 2k9hA9 SER 67 HB2 -0.08 -0.00 0.11 -0.04 3.95 3.94 2k9hA9 SER 67 HB3 -0.07 -0.01 -0.39 -0.04 3.93 3.41 2k9hA9 CYS 68 H 0.01 0.56 0.11 -0.55 8.50 8.63 2k9hA9 CYS 68 HA 0.02 0.07 0.35 -0.75 4.58 4.27 2k9hA9 CYS 68 HB2 0.09 0.05 0.15 -0.04 2.97 3.22 2k9hA9 CYS 68 HB3 0.11 -0.08 0.01 -0.04 2.97 2.97 2k9hA9 ILE 69 H 0.02 0.40 -0.17 -0.55 8.25 7.96 2k9hA9 ILE 69 HA 0.02 0.05 0.42 -0.75 4.18 3.92 2k9hA9 ILE 69 HB 0.02 -0.01 0.13 -0.04 1.89 1.99 2k9hA9 ILE 69 HG12 0.02 -0.02 0.13 -0.04 1.49 1.59 2k9hA9 ILE 69 HG13 0.02 -0.03 0.04 -0.04 1.21 1.20 2k9hA9 ILE 69 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 2k9hA9 ILE 69 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 2k9hA9 ASN 70 H -0.01 0.23 -0.69 -0.55 8.53 7.52 2k9hA9 ASN 70 HA -0.01 0.09 0.69 -0.75 4.76 4.77 2k9hA9 ASN 70 HB2 -0.02 0.14 0.11 -0.04 2.88 3.07 2k9hA9 ASN 70 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.81 2k9hA9 ASN 70 HD21 -0.01 0.50 0.13 -0.04 7.03 7.60 2k9hA9 ASN 70 HD22 -0.01 -0.10 -0.01 -0.04 7.74 7.59 2k9hA9 GLY 71 H -0.01 0.47 -0.23 -0.55 8.43 8.11 2k9hA9 GLY 71 HA2 -0.04 0.02 0.12 -0.51 4.01 3.61 2k9hA9 GLY 71 HA3 -0.03 0.09 0.26 -0.51 4.01 3.82 2k9hA9 GLN 72 H -0.06 0.50 -0.22 -0.55 8.47 8.15 2k9hA9 GLN 72 HA -0.14 0.28 0.87 -0.75 4.36 4.61 2k9hA9 GLN 72 HB2 -0.06 0.05 -0.20 -0.04 2.15 1.90 2k9hA9 GLN 72 HB3 -0.07 -0.03 -0.09 -0.04 2.02 1.80 2k9hA9 GLN 72 HG2 -0.08 0.08 -0.22 -0.04 2.40 2.13 2k9hA9 GLN 72 HG3 -0.08 0.14 -0.23 -0.04 2.39 2.18 2k9hA9 GLN 72 HE21 -0.04 0.47 0.03 -0.04 6.97 7.39 2k9hA9 GLN 72 HE22 -0.04 -0.09 -0.02 -0.04 7.69 7.50 2k9hA9 CYS 73 H -0.22 0.59 0.04 -0.55 8.50 8.37 2k9hA9 CYS 73 HA -0.18 0.12 0.51 -0.75 4.58 4.28 2k9hA9 CYS 73 HB2 -0.82 0.13 0.01 -0.04 2.97 2.26 2k9hA9 CYS 73 HB3 -0.10 -0.13 0.07 -0.04 2.97 2.77 2k9hA9 PRO 74 HA -0.10 0.18 0.27 -0.51 4.44 4.28 2k9hA9 PRO 74 HB2 0.01 0.05 -0.06 -0.04 2.28 2.23 2k9hA9 PRO 74 HB3 -0.05 0.12 -0.23 -0.04 2.02 1.82 2k9hA9 PRO 74 HG2 0.21 -0.04 0.03 -0.04 2.03 2.19 2k9hA9 PRO 74 HG3 -0.17 -0.00 0.06 -0.04 2.03 1.88 2k9hA9 PRO 74 HD2 0.09 0.02 0.20 -0.04 3.68 3.94 2k9hA9 PRO 74 HD3 -0.19 0.24 0.21 -0.04 3.65 3.88 2k9hA9 TYR 75 H 0.15 -0.13 -0.44 -0.55 8.29 7.32 2k9hA9 TYR 75 HA 0.01 0.28 0.79 -0.75 4.56 4.88 2k9hA9 TYR 75 HB2 0.05 -0.20 -0.31 -0.04 3.06 2.57 2k9hA9 TYR 75 HB3 0.03 0.05 -0.10 -0.04 2.98 2.92 2k9hA9 TYR 75 HD2 0.03 -0.08 -0.17 -0.04 7.15 6.88 2k9hA9 TYR 75 HE2 0.02 0.00 -0.06 -0.04 6.85 6.78 2k9hA9 CYS 76 H 0.17 -0.02 -0.00 -0.55 8.50 8.10 2k9hA9 CYS 76 HA 0.08 0.24 0.61 -0.75 4.58 4.76 2k9hA9 CYS 76 HB2 0.07 0.10 0.15 -0.04 2.97 3.25 2k9hA9 CYS 76 HB3 0.11 -0.08 0.08 -0.04 2.97 3.04 2k9hA9 MET 77 H 0.03 -0.02 -0.47 -0.55 8.47 7.46 2k9hA9 MET 77 HA -0.04 0.22 0.19 -0.75 4.52 4.14 2k9hA9 MET 77 HB2 -0.00 0.11 -0.09 -0.04 2.15 2.13 2k9hA9 MET 77 HB3 -0.02 -0.01 0.08 -0.04 2.03 2.04 2k9hA9 MET 77 HG2 -0.01 0.09 -0.40 -0.04 2.63 2.27 2k9hA9 MET 77 HG3 -0.02 -0.01 -0.12 -0.04 2.56 2.36 2k9hA9 MET 77 HE3 -0.11 0.01 -0.08 -0.04 2.10 1.88 2k9hA9 THR 78 H 0.02 -0.12 -0.57 -0.55 8.28 7.06 2k9hA9 THR 78 HA -0.00 0.08 0.40 -0.75 4.39 4.11 2k9hA9 THR 78 HB 0.11 -0.13 -0.01 -0.04 4.32 4.25 2k9hA9 THR 78 HG23 0.07 0.02 -0.12 -0.04 1.22 1.15 2k9hA9 ILE 79 H -0.03 0.14 0.22 -0.55 8.25 8.03 2k9hA9 ILE 79 HA -0.09 0.30 0.99 -0.75 4.18 4.63 2k9hA9 ILE 79 HB -0.03 -0.08 0.10 -0.04 1.89 1.83 2k9hA9 ILE 79 HG12 -0.06 0.04 -0.15 -0.04 1.49 1.27 2k9hA9 ILE 79 HG13 -0.04 0.08 -0.12 -0.04 1.21 1.10 2k9hA9 ILE 79 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.81 2k9hA9 ILE 79 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2k9hA9 THR 80 H -0.07 0.86 0.32 -0.55 8.28 8.85 2k9hA9 THR 80 HA -0.03 0.05 0.51 -0.75 4.39 4.18 2k9hA9 THR 80 HB -0.03 0.05 -0.19 -0.04 4.32 4.11 2k9hA9 THR 80 HG23 -0.08 0.08 -0.24 -0.04 1.22 0.94 2k9hA9 GLU 81 H -0.02 0.06 0.14 -0.55 8.60 8.23 2k9hA9 GLU 81 HA -0.01 0.14 0.57 -0.75 4.29 4.24 2k9hA9 GLU 81 HB2 -0.00 -0.07 0.14 -0.04 2.09 2.12 2k9hA9 GLU 81 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 2k9hA9 GLU 81 HG2 -0.01 0.08 0.05 -0.04 2.34 2.42 2k9hA9 GLU 81 HG3 -0.01 0.00 0.09 -0.04 2.34 2.39 2k9hA9 ALA 82 H -0.00 0.15 0.15 -0.55 8.40 8.15 2k9hA9 ALA 82 HA 0.00 0.17 0.48 -0.75 4.34 4.23 2k9hA9 ALA 82 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2k9hA9 THR 83 H 0.01 -0.04 -0.60 -0.55 8.28 7.11 2k9hA9 THR 83 HA 0.03 0.15 0.50 -0.75 4.39 4.32 2k9hA9 THR 83 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 2k9hA9 THR 83 HG23 0.01 0.03 0.01 -0.04 1.22 1.24 2k9hA9 GLU 84 H 0.05 0.20 0.13 -0.55 8.60 8.44 2k9hA9 GLU 84 HA 0.12 0.05 0.34 -0.75 4.29 4.05 2k9hA9 GLU 84 HB2 0.13 0.11 0.03 -0.04 2.09 2.32 2k9hA9 GLU 84 HB3 0.12 0.22 0.07 -0.04 1.99 2.36 2k9hA9 GLU 84 HG2 0.04 -0.08 -0.03 -0.04 2.34 2.23 2k9hA9 GLU 84 HG3 0.02 0.10 -0.02 -0.04 2.34 2.39 2k9hA9 SER 85 H 0.04 0.06 -0.18 -0.55 8.46 7.84 2k9hA9 SER 85 HA 0.05 0.14 0.37 -0.75 4.49 4.30 2k9hA9 SER 85 HB2 0.02 -0.05 0.04 -0.04 3.95 3.92 2k9hA9 SER 85 HB3 0.02 0.07 0.00 -0.04 3.93 3.99 2k9hA9 ALA 86 H 0.03 0.08 -0.28 -0.55 8.40 7.68 2k9hA9 ALA 86 HA 0.01 0.09 0.44 -0.75 4.34 4.12 2k9hA9 ALA 86 HB3 -0.00 0.05 0.09 -0.04 1.41 1.50 2k9hA9 LEU 87 H 0.03 0.45 -0.19 -0.55 8.37 8.12 2k9hA9 LEU 87 HA -0.13 0.04 0.38 -0.75 4.35 3.88 2k9hA9 LEU 87 HB2 0.12 0.07 0.09 -0.04 1.64 1.88 2k9hA9 LEU 87 HB3 0.22 -0.10 -0.01 -0.04 1.64 1.71 2k9hA9 LEU 87 HG -0.00 0.19 -0.05 -0.04 1.64 1.74 2k9hA9 LEU 87 HD13 0.09 0.01 -0.15 -0.04 0.93 0.83 2k9hA9 LEU 87 HD23 -0.10 -0.03 -0.20 -0.04 0.89 0.51 2k9hA9 GLN 88 H 0.10 0.57 -0.17 -0.55 8.47 8.43 2k9hA9 GLN 88 HA 0.22 -0.01 0.44 -0.75 4.36 4.26 2k9hA9 GLN 88 HB2 0.10 0.05 0.16 -0.04 2.15 2.43 2k9hA9 GLN 88 HB3 0.14 -0.04 0.00 -0.04 2.02 2.09 2k9hA9 GLN 88 HG2 0.27 -0.06 0.01 -0.04 2.40 2.58 2k9hA9 GLN 88 HG3 0.21 0.07 0.12 -0.04 2.39 2.74 2k9hA9 GLN 88 HE21 0.18 0.51 0.00 -0.04 6.97 7.62 2k9hA9 GLN 88 HE22 0.10 -0.10 -0.08 -0.04 7.69 7.56 2k9hA9 ALA 89 H 0.03 0.38 -0.30 -0.55 8.40 7.97 2k9hA9 ALA 89 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2k9hA9 ALA 89 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 2k9hA9 HIS 90 H -0.03 0.40 -0.26 -0.55 8.41 7.98 2k9hA9 HIS 90 HA -0.15 0.02 0.41 -0.75 4.63 4.16 2k9hA9 HIS 90 HB2 -0.24 0.01 0.00 -0.04 3.26 3.00 2k9hA9 HIS 90 HB3 -0.51 0.13 0.16 -0.04 3.20 2.94 2k9hA9 HIS 90 HD2 -0.16 0.03 -0.13 -0.04 6.97 6.67 2k9hA9 HIS 90 HE1 -0.01 -0.13 -0.10 -0.04 7.75 7.48 2k9hA9 TYR 91 H -0.25 0.70 0.03 -0.55 8.29 8.22 2k9hA9 TYR 91 HA -0.18 -0.03 0.46 -0.75 4.56 4.06 2k9hA9 TYR 91 HB2 -0.51 0.07 0.10 -0.04 3.06 2.68 2k9hA9 TYR 91 HB3 -0.74 0.02 0.12 -0.04 2.98 2.33 2k9hA9 TYR 91 HD2 0.07 0.02 -0.10 -0.04 7.15 7.10 2k9hA9 TYR 91 HE2 0.01 -0.11 -0.03 -0.04 6.85 6.68 2k9hA9 SER 92 H -0.02 0.40 -0.47 -0.55 8.46 7.82 2k9hA9 SER 92 HA 0.10 0.01 0.47 -0.75 4.49 4.31 2k9hA9 SER 92 HB2 0.00 0.16 0.09 -0.04 3.95 4.16 2k9hA9 SER 92 HB3 0.03 -0.08 0.08 -0.04 3.93 3.92 2k9hA9 ILE 93 H -0.13 0.39 -0.34 -0.55 8.25 7.62 2k9hA9 ILE 93 HA -0.04 0.12 0.74 -0.75 4.18 4.25 2k9hA9 ILE 93 HB -0.06 -0.08 0.15 -0.04 1.89 1.85 2k9hA9 ILE 93 HG12 -0.17 0.23 0.15 -0.04 1.49 1.65 2k9hA9 ILE 93 HG13 -0.22 -0.04 -0.11 -0.04 1.21 0.79 2k9hA9 ILE 93 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.75 2k9hA9 ILE 93 HD13 -0.08 -0.04 -0.01 -0.04 0.88 0.71 2k9hA9 CYS 94 H -0.14 0.28 -0.02 -0.55 8.50 8.07 2k9hA9 CYS 94 HA -0.06 0.05 0.87 -0.75 4.58 4.68 2k9hA9 CYS 94 HB2 -0.62 0.14 -0.07 -0.04 2.97 2.37 2k9hA9 CYS 94 HB3 -0.17 0.01 0.01 -0.04 2.97 2.78 2k9hA9 LYS 95 H 0.02 0.15 0.17 -0.55 8.42 8.20 2k9hA9 LYS 95 HA 0.06 0.19 0.69 -0.75 4.32 4.50 2k9hA9 LYS 95 HB2 0.02 0.06 -0.12 -0.04 1.87 1.78 2k9hA9 LYS 95 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 2k9hA9 LYS 95 HG2 0.06 0.16 -0.00 -0.04 1.46 1.64 2k9hA9 LYS 95 HG3 0.03 0.03 -0.03 -0.04 1.46 1.44 2k9hA9 LYS 95 HD2 0.03 -0.10 0.07 -0.04 1.69 1.64 2k9hA9 LYS 95 HD3 0.03 0.05 -0.00 -0.04 1.68 1.72 2k9hA9 LYS 95 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 2k9hA9 LYS 95 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2k9hA9 LEU 96 H 0.05 0.09 0.10 -0.55 8.37 8.07 2k9hA9 LEU 96 HA -0.03 0.18 0.55 -0.75 4.35 4.29 2k9hA9 LEU 96 HB2 0.09 -0.05 0.08 -0.04 1.64 1.71 2k9hA9 LEU 96 HB3 0.06 0.05 0.07 -0.04 1.64 1.78 2k9hA9 LEU 96 HG 0.02 -0.05 0.05 -0.04 1.64 1.62 2k9hA9 LEU 96 HD13 0.04 0.03 0.03 -0.04 0.93 0.99 2k9hA9 LEU 96 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 2k9hA9 THR 97 H 0.08 0.12 -0.48 -0.55 8.28 7.45 2k9hA9 THR 97 HA 0.25 -0.01 0.20 -0.75 4.39 4.07 2k9hA9 THR 97 HB 0.19 -0.02 0.11 -0.04 4.32 4.56 2k9hA9 THR 97 HG23 0.27 -0.01 -0.05 -0.04 1.22 1.39 2k9hA9 GLY 98 H -0.28 0.12 -0.92 -0.55 8.43 6.80 2k9hA9 GLY 98 HA2 -0.55 0.10 0.38 -0.51 4.01 3.43 2k9hA9 GLY 98 HA3 -0.17 -0.06 0.32 -0.51 4.01 3.59 2k9hA9 ARG 99 H -0.54 0.39 0.03 -0.55 8.46 7.78 2k9hA9 ARG 99 HA -0.12 0.09 0.22 -0.75 4.34 3.78 2k9hA9 ARG 99 HB2 -0.05 0.02 0.09 -0.04 1.90 1.92 2k9hA9 ARG 99 HB3 -0.11 -0.05 0.18 -0.04 1.80 1.79 2k9hA9 ARG 99 HG2 -0.32 0.02 0.09 -0.04 1.67 1.41 2k9hA9 ARG 99 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 2k9hA9 ARG 99 HD2 0.05 -0.07 0.03 -0.04 3.22 3.19 2k9hA9 ARG 99 HD3 0.19 0.05 -0.00 -0.04 3.22 3.41