============================================================================= 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 9.000 -5.526 -4.099 -99.200 -91.000 HIS 11 0.900 16.349 0.845 -0.347 -99.200 -91.000 HIS 22 0.900 12.587 4.821 -4.452 -99.200 -91.000 TYR 33 0.840 13.601 15.374 -6.444 -99.200 -91.000 HIS 48 0.900 22.008 4.889 -7.754 -99.200 -91.000 TYR 49 0.840 16.524 3.294 -5.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9hA12 MET 43 HA -0.05 -0.19 0.17 -0.75 4.52 3.69 2k9hA12 MET 43 HB2 -0.07 0.02 0.03 -0.04 2.15 2.09 2k9hA12 MET 43 HB3 -0.04 0.04 0.02 -0.04 2.03 2.00 2k9hA12 MET 43 HG2 -0.05 0.04 -0.23 -0.04 2.63 2.35 2k9hA12 MET 43 HG3 -0.08 -0.11 -0.08 -0.04 2.56 2.25 2k9hA12 MET 43 HE3 -0.06 -0.00 -0.07 -0.04 2.10 1.93 2k9hA12 GLY 44 H -0.04 -0.09 0.01 -0.55 8.43 7.76 2k9hA12 GLY 44 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 2k9hA12 GLY 44 HA3 -0.02 0.17 0.49 -0.51 4.01 4.14 2k9hA12 SER 45 H -0.03 0.08 0.09 -0.55 8.46 8.05 2k9hA12 SER 45 HA -0.02 0.24 0.78 -0.75 4.49 4.73 2k9hA12 SER 45 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 2k9hA12 SER 45 HB3 -0.02 0.07 -0.11 -0.04 3.93 3.83 2k9hA12 MET 46 H -0.05 -0.04 0.02 -0.55 8.47 7.85 2k9hA12 MET 46 HA -0.05 0.23 0.73 -0.75 4.52 4.67 2k9hA12 MET 46 HB2 -0.04 0.01 -0.13 -0.04 2.15 1.96 2k9hA12 MET 46 HB3 -0.05 0.05 0.09 -0.04 2.03 2.07 2k9hA12 MET 46 HG2 -0.06 -0.04 -0.12 -0.04 2.63 2.37 2k9hA12 MET 46 HG3 -0.04 0.04 -0.05 -0.04 2.56 2.46 2k9hA12 MET 46 HE3 -0.04 0.03 -0.28 -0.04 2.10 1.77 2k9hA12 VAL 47 H -0.07 0.23 -0.29 -0.55 8.24 7.56 2k9hA12 VAL 47 HA -0.13 0.22 0.61 -0.75 4.13 4.07 2k9hA12 VAL 47 HB -0.08 0.05 -0.16 -0.04 2.12 1.89 2k9hA12 VAL 47 HG13 -0.10 0.06 -0.45 -0.04 0.97 0.44 2k9hA12 VAL 47 HG23 -0.06 -0.05 -0.29 -0.04 0.95 0.51 2k9hA12 CYS 48 H -0.18 0.60 0.13 -0.55 8.50 8.50 2k9hA12 CYS 48 HA -0.11 0.06 0.39 -0.75 4.58 4.17 2k9hA12 CYS 48 HB2 -0.24 0.14 0.09 -0.04 2.97 2.91 2k9hA12 CYS 48 HB3 -0.06 -0.14 0.09 -0.04 2.97 2.82 2k9hA12 ASP 49 H -0.07 0.13 0.18 -0.55 8.40 8.10 2k9hA12 ASP 49 HA -0.21 0.17 0.41 -0.75 4.63 4.25 2k9hA12 ASP 49 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.71 2k9hA12 ASP 49 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 2k9hA12 VAL 50 H -0.00 -0.13 -0.37 -0.55 8.24 7.19 2k9hA12 VAL 50 HA 0.15 0.27 0.86 -0.75 4.13 4.65 2k9hA12 VAL 50 HB 0.10 -0.16 0.10 -0.04 2.12 2.12 2k9hA12 VAL 50 HG13 0.09 0.03 -0.22 -0.04 0.97 0.84 2k9hA12 VAL 50 HG23 0.06 0.01 -0.09 -0.04 0.95 0.89 2k9hA12 CYS 51 H 0.16 0.05 0.03 -0.55 8.50 8.19 2k9hA12 CYS 51 HA 0.20 0.08 0.35 -0.75 4.58 4.45 2k9hA12 CYS 51 HB2 0.34 0.05 0.04 -0.04 2.97 3.36 2k9hA12 CYS 51 HB3 0.32 0.05 0.04 -0.04 2.97 3.33 2k9hA12 HIS 52 H 0.03 0.08 -0.73 -0.55 8.41 7.24 2k9hA12 HIS 52 HA 0.03 0.19 0.15 -0.75 4.63 4.25 2k9hA12 HIS 52 HB2 0.06 0.03 -0.37 -0.04 3.26 2.94 2k9hA12 HIS 52 HB3 0.03 -0.02 0.11 -0.04 3.20 3.27 2k9hA12 HIS 52 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.84 2k9hA12 HIS 52 HE1 0.02 0.14 -0.04 -0.04 7.75 7.83 2k9hA12 HIS 53 H 0.09 -0.07 -0.36 -0.55 8.41 7.53 2k9hA12 HIS 53 HA 0.00 0.18 0.73 -0.75 4.63 4.79 2k9hA12 HIS 53 HB2 0.11 0.11 -0.14 -0.04 3.26 3.30 2k9hA12 HIS 53 HB3 -0.07 -0.10 -0.09 -0.04 3.20 2.89 2k9hA12 HIS 53 HD2 0.12 0.00 -0.02 -0.04 6.97 7.02 2k9hA12 HIS 53 HE1 0.03 0.05 -0.02 -0.04 7.75 7.77 2k9hA12 GLU 54 H -0.42 0.18 0.11 -0.55 8.60 7.92 2k9hA12 GLU 54 HA -0.12 0.08 0.54 -0.75 4.29 4.04 2k9hA12 GLU 54 HB2 -0.15 -0.04 0.08 -0.04 2.09 1.95 2k9hA12 GLU 54 HB3 -0.16 0.03 0.09 -0.04 1.99 1.91 2k9hA12 GLU 54 HG2 -0.07 0.25 -0.06 -0.04 2.34 2.42 2k9hA12 GLU 54 HG3 -0.08 -0.12 0.03 -0.04 2.34 2.13 2k9hA12 CYS 55 H -0.14 0.48 0.28 -0.55 8.50 8.58 2k9hA12 CYS 55 HA -0.23 0.15 0.67 -0.75 4.58 4.42 2k9hA12 CYS 55 HB2 -0.35 -0.00 0.01 -0.04 2.97 2.59 2k9hA12 CYS 55 HB3 -0.12 0.07 -0.02 -0.04 2.97 2.86 2k9hA12 GLU 56 H -0.02 0.07 0.07 -0.55 8.60 8.17 2k9hA12 GLU 56 HA -0.01 0.17 0.50 -0.75 4.29 4.20 2k9hA12 GLU 56 HB2 0.01 -0.11 0.09 -0.04 2.09 2.03 2k9hA12 GLU 56 HB3 -0.01 0.08 0.02 -0.04 1.99 2.03 2k9hA12 GLU 56 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.28 2k9hA12 GLU 56 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.24 2k9hA12 THR 57 H -0.02 0.04 0.02 -0.55 8.28 7.77 2k9hA12 THR 57 HA -0.02 0.27 0.65 -0.75 4.39 4.54 2k9hA12 THR 57 HB -0.01 0.06 0.17 -0.04 4.32 4.50 2k9hA12 THR 57 HG23 -0.01 0.08 -0.16 -0.04 1.22 1.09 2k9hA12 ALA 58 H -0.02 0.26 0.14 -0.55 8.40 8.25 2k9hA12 ALA 58 HA -0.03 0.13 0.46 -0.75 4.34 4.15 2k9hA12 ALA 58 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 2k9hA12 LYS 59 H -0.00 -0.01 -0.31 -0.55 8.42 7.55 2k9hA12 LYS 59 HA 0.01 0.21 0.67 -0.75 4.32 4.45 2k9hA12 LYS 59 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 2k9hA12 LYS 59 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2k9hA12 LYS 59 HG2 0.03 -0.00 -0.13 -0.04 1.46 1.31 2k9hA12 LYS 59 HG3 0.02 0.04 0.05 -0.04 1.46 1.52 2k9hA12 LYS 59 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2k9hA12 LYS 59 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2k9hA12 LYS 59 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 2k9hA12 LYS 59 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2k9hA12 GLU 60 H 0.02 0.04 -0.05 -0.55 8.60 8.07 2k9hA12 GLU 60 HA 0.08 0.12 0.47 -0.75 4.29 4.21 2k9hA12 GLU 60 HB2 0.04 -0.11 0.11 -0.04 2.09 2.08 2k9hA12 GLU 60 HB3 0.10 0.17 0.13 -0.04 1.99 2.35 2k9hA12 GLU 60 HG2 0.02 -0.08 0.08 -0.04 2.34 2.32 2k9hA12 GLU 60 HG3 0.01 0.06 0.13 -0.04 2.34 2.51 2k9hA12 LEU 61 H 0.01 0.21 -0.51 -0.55 8.37 7.53 2k9hA12 LEU 61 HA -0.03 -0.00 0.31 -0.75 4.35 3.87 2k9hA12 LEU 61 HB2 -0.04 0.14 0.06 -0.04 1.64 1.76 2k9hA12 LEU 61 HB3 -0.02 0.19 -0.06 -0.04 1.64 1.71 2k9hA12 LEU 61 HG -0.04 -0.03 -0.18 -0.04 1.64 1.35 2k9hA12 LEU 61 HD13 -0.13 0.01 -0.36 -0.04 0.93 0.41 2k9hA12 LEU 61 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 2k9hA12 GLU 62 H 0.02 0.33 -0.38 -0.55 8.60 8.03 2k9hA12 GLU 62 HA 0.02 0.05 0.47 -0.75 4.29 4.08 2k9hA12 GLU 62 HB2 0.01 0.04 0.11 -0.04 2.09 2.22 2k9hA12 GLU 62 HB3 0.03 0.10 0.14 -0.04 1.99 2.21 2k9hA12 GLU 62 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2k9hA12 GLU 62 HG3 0.02 -0.00 -0.16 -0.04 2.34 2.16 2k9hA12 SER 63 H 0.06 0.20 -0.11 -0.55 8.46 8.06 2k9hA12 SER 63 HA 0.03 0.06 0.40 -0.75 4.49 4.23 2k9hA12 SER 63 HB2 0.10 0.13 0.17 -0.04 3.95 4.31 2k9hA12 SER 63 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 2k9hA12 HIS 64 H 0.14 0.47 -0.23 -0.55 8.41 8.25 2k9hA12 HIS 64 HA 0.02 0.06 0.45 -0.75 4.63 4.41 2k9hA12 HIS 64 HB2 -0.04 0.09 0.06 -0.04 3.26 3.34 2k9hA12 HIS 64 HB3 -0.05 0.05 0.18 -0.04 3.20 3.33 2k9hA12 HIS 64 HD2 -0.13 -0.13 -0.12 -0.04 6.97 6.54 2k9hA12 HIS 64 HE1 -0.90 0.09 -0.03 -0.04 7.75 6.87 2k9hA12 ARG 65 H 0.11 0.56 0.03 -0.55 8.46 8.61 2k9hA12 ARG 65 HA 0.09 -0.11 0.40 -0.75 4.34 3.97 2k9hA12 ARG 65 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 2k9hA12 ARG 65 HB3 0.03 -0.14 0.21 -0.04 1.80 1.87 2k9hA12 ARG 65 HG2 0.03 0.17 0.26 -0.04 1.67 2.09 2k9hA12 ARG 65 HG3 0.02 0.06 -0.01 -0.04 1.67 1.71 2k9hA12 ARG 65 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 2k9hA12 ARG 65 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.18 2k9hA12 GLN 66 H 0.04 0.45 -0.26 -0.55 8.47 8.15 2k9hA12 GLN 66 HA 0.02 0.03 0.44 -0.75 4.36 4.10 2k9hA12 GLN 66 HB2 0.01 0.08 0.09 -0.04 2.15 2.29 2k9hA12 GLN 66 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 2k9hA12 GLN 66 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 2k9hA12 GLN 66 HG3 0.02 0.06 0.06 -0.04 2.39 2.48 2k9hA12 GLN 66 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2k9hA12 GLN 66 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2k9hA12 SER 67 H 0.01 0.34 -0.36 -0.55 8.46 7.91 2k9hA12 SER 67 HA -0.01 0.07 0.63 -0.75 4.49 4.42 2k9hA12 SER 67 HB2 -0.03 0.05 0.18 -0.04 3.95 4.10 2k9hA12 SER 67 HB3 -0.03 -0.06 -0.37 -0.04 3.93 3.43 2k9hA12 CYS 68 H 0.03 0.55 0.16 -0.55 8.50 8.69 2k9hA12 CYS 68 HA 0.06 0.10 0.35 -0.75 4.58 4.33 2k9hA12 CYS 68 HB2 0.09 0.04 0.20 -0.04 2.97 3.26 2k9hA12 CYS 68 HB3 0.12 -0.06 0.01 -0.04 2.97 2.99 2k9hA12 ILE 69 H 0.04 0.51 -0.11 -0.55 8.25 8.14 2k9hA12 ILE 69 HA 0.03 0.03 0.39 -0.75 4.18 3.88 2k9hA12 ILE 69 HB 0.03 0.03 0.13 -0.04 1.89 2.03 2k9hA12 ILE 69 HG12 0.02 -0.02 0.02 -0.04 1.49 1.46 2k9hA12 ILE 69 HG13 0.02 0.01 0.06 -0.04 1.21 1.26 2k9hA12 ILE 69 HG23 0.01 0.00 -0.09 -0.04 0.93 0.82 2k9hA12 ILE 69 HD13 0.03 -0.01 0.05 -0.04 0.88 0.91 2k9hA12 ASN 70 H 0.01 0.29 -0.70 -0.55 8.53 7.58 2k9hA12 ASN 70 HA -0.00 0.09 0.73 -0.75 4.76 4.83 2k9hA12 ASN 70 HB2 -0.01 0.13 0.10 -0.04 2.88 3.06 2k9hA12 ASN 70 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.82 2k9hA12 ASN 70 HD21 -0.00 0.44 0.11 -0.04 7.03 7.54 2k9hA12 ASN 70 HD22 -0.00 -0.09 -0.01 -0.04 7.74 7.59 2k9hA12 GLY 71 H 0.00 0.48 -0.12 -0.55 8.43 8.24 2k9hA12 GLY 71 HA2 -0.02 0.02 0.08 -0.51 4.01 3.57 2k9hA12 GLY 71 HA3 -0.03 0.12 0.35 -0.51 4.01 3.94 2k9hA12 GLN 72 H -0.03 0.41 -0.25 -0.55 8.47 8.05 2k9hA12 GLN 72 HA -0.11 0.27 0.82 -0.75 4.36 4.58 2k9hA12 GLN 72 HB2 -0.05 0.04 -0.13 -0.04 2.15 1.96 2k9hA12 GLN 72 HB3 -0.04 -0.04 -0.06 -0.04 2.02 1.83 2k9hA12 GLN 72 HG2 -0.06 -0.04 -0.22 -0.04 2.40 2.04 2k9hA12 GLN 72 HG3 -0.08 0.20 -0.21 -0.04 2.39 2.26 2k9hA12 GLN 72 HE21 -0.06 0.49 0.03 -0.04 6.97 7.40 2k9hA12 GLN 72 HE22 -0.04 -0.09 -0.02 -0.04 7.69 7.50 2k9hA12 CYS 73 H -0.12 0.55 0.07 -0.55 8.50 8.44 2k9hA12 CYS 73 HA 0.04 0.13 0.71 -0.75 4.58 4.70 2k9hA12 CYS 73 HB2 -0.29 0.06 -0.08 -0.04 2.97 2.62 2k9hA12 CYS 73 HB3 -0.12 -0.12 0.07 -0.04 2.97 2.76 2k9hA12 PRO 74 HA -0.02 0.11 0.39 -0.51 4.44 4.40 2k9hA12 PRO 74 HB2 0.21 0.06 -0.00 -0.04 2.28 2.51 2k9hA12 PRO 74 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 2k9hA12 PRO 74 HG2 -0.02 -0.01 0.02 -0.04 2.03 1.97 2k9hA12 PRO 74 HG3 -0.02 0.19 -0.11 -0.04 2.03 2.04 2k9hA12 PRO 74 HD2 0.07 0.04 0.18 -0.04 3.68 3.92 2k9hA12 PRO 74 HD3 -0.05 0.24 0.23 -0.04 3.65 4.03 2k9hA12 TYR 75 H -0.18 0.16 0.09 -0.55 8.29 7.81 2k9hA12 TYR 75 HA 0.01 0.04 0.32 -0.75 4.56 4.18 2k9hA12 TYR 75 HB2 0.03 0.01 -0.49 -0.04 3.06 2.58 2k9hA12 TYR 75 HB3 0.03 0.09 -0.01 -0.04 2.98 3.04 2k9hA12 TYR 75 HD2 0.02 0.05 -0.06 -0.04 7.15 7.12 2k9hA12 TYR 75 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 2k9hA12 CYS 76 H 0.12 0.57 -0.35 -0.55 8.50 8.29 2k9hA12 CYS 76 HA 0.07 0.20 0.77 -0.75 4.58 4.86 2k9hA12 CYS 76 HB2 0.08 0.03 0.11 -0.04 2.97 3.16 2k9hA12 CYS 76 HB3 0.11 -0.06 0.03 -0.04 2.97 3.01 2k9hA12 MET 77 H 0.01 0.12 -0.22 -0.55 8.47 7.84 2k9hA12 MET 77 HA -0.05 0.14 0.25 -0.75 4.52 4.11 2k9hA12 MET 77 HB2 -0.02 0.10 -0.28 -0.04 2.15 1.91 2k9hA12 MET 77 HB3 -0.04 -0.01 0.10 -0.04 2.03 2.04 2k9hA12 MET 77 HG2 -0.05 0.00 -0.08 -0.04 2.63 2.47 2k9hA12 MET 77 HG3 -0.06 0.01 -0.03 -0.04 2.56 2.45 2k9hA12 MET 77 HE3 -0.16 -0.00 -0.03 -0.04 2.10 1.87 2k9hA12 THR 78 H -0.06 -0.04 -0.54 -0.55 8.28 7.09 2k9hA12 THR 78 HA -0.11 0.06 0.41 -0.75 4.39 3.99 2k9hA12 THR 78 HB -0.56 -0.08 -0.02 -0.04 4.32 3.63 2k9hA12 THR 78 HG23 -0.26 0.01 -0.08 -0.04 1.22 0.84 2k9hA12 ILE 79 H -0.13 0.14 0.21 -0.55 8.25 7.92 2k9hA12 ILE 79 HA -0.14 0.28 0.95 -0.75 4.18 4.51 2k9hA12 ILE 79 HB -0.07 -0.08 0.08 -0.04 1.89 1.78 2k9hA12 ILE 79 HG12 -0.07 0.02 -0.20 -0.04 1.49 1.19 2k9hA12 ILE 79 HG13 -0.07 0.08 -0.10 -0.04 1.21 1.08 2k9hA12 ILE 79 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.76 2k9hA12 ILE 79 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.75 2k9hA12 THR 80 H -0.11 0.84 0.30 -0.55 8.28 8.77 2k9hA12 THR 80 HA -0.06 0.05 0.51 -0.75 4.39 4.13 2k9hA12 THR 80 HB -0.11 0.06 -0.17 -0.04 4.32 4.05 2k9hA12 THR 80 HG23 -0.12 0.09 -0.23 -0.04 1.22 0.92 2k9hA12 GLU 81 H -0.03 0.07 0.13 -0.55 8.60 8.22 2k9hA12 GLU 81 HA -0.02 0.13 0.57 -0.75 4.29 4.22 2k9hA12 GLU 81 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 2k9hA12 GLU 81 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.00 2k9hA12 GLU 81 HG2 -0.01 0.07 0.05 -0.04 2.34 2.41 2k9hA12 GLU 81 HG3 -0.01 0.01 0.09 -0.04 2.34 2.38 2k9hA12 ALA 82 H -0.00 0.15 0.14 -0.55 8.40 8.14 2k9hA12 ALA 82 HA 0.01 0.18 0.48 -0.75 4.34 4.26 2k9hA12 ALA 82 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 2k9hA12 THR 83 H 0.01 -0.03 -0.64 -0.55 8.28 7.07 2k9hA12 THR 83 HA 0.03 0.14 0.52 -0.75 4.39 4.33 2k9hA12 THR 83 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 2k9hA12 THR 83 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 2k9hA12 GLU 84 H 0.05 0.21 0.13 -0.55 8.60 8.45 2k9hA12 GLU 84 HA 0.12 0.04 0.32 -0.75 4.29 4.02 2k9hA12 GLU 84 HB2 0.13 0.13 0.02 -0.04 2.09 2.33 2k9hA12 GLU 84 HB3 0.10 0.16 0.11 -0.04 1.99 2.32 2k9hA12 GLU 84 HG2 0.05 0.03 -0.12 -0.04 2.34 2.25 2k9hA12 GLU 84 HG3 0.02 0.09 -0.01 -0.04 2.34 2.40 2k9hA12 SER 85 H 0.04 0.07 -0.18 -0.55 8.46 7.85 2k9hA12 SER 85 HA 0.05 0.12 0.36 -0.75 4.49 4.27 2k9hA12 SER 85 HB2 0.02 -0.05 0.03 -0.04 3.95 3.91 2k9hA12 SER 85 HB3 0.03 0.07 0.00 -0.04 3.93 3.98 2k9hA12 ALA 86 H 0.03 0.09 -0.28 -0.55 8.40 7.68 2k9hA12 ALA 86 HA 0.01 0.09 0.45 -0.75 4.34 4.13 2k9hA12 ALA 86 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 2k9hA12 LEU 87 H 0.03 0.47 -0.16 -0.55 8.37 8.16 2k9hA12 LEU 87 HA -0.15 0.06 0.38 -0.75 4.35 3.89 2k9hA12 LEU 87 HB2 0.13 0.05 0.10 -0.04 1.64 1.88 2k9hA12 LEU 87 HB3 0.23 -0.10 -0.02 -0.04 1.64 1.71 2k9hA12 LEU 87 HG 0.02 0.21 -0.07 -0.04 1.64 1.75 2k9hA12 LEU 87 HD13 0.11 -0.01 -0.20 -0.04 0.93 0.79 2k9hA12 LEU 87 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.61 2k9hA12 GLN 88 H 0.11 0.67 -0.06 -0.55 8.47 8.65 2k9hA12 GLN 88 HA 0.21 -0.02 0.37 -0.75 4.36 4.17 2k9hA12 GLN 88 HB2 0.11 0.06 0.14 -0.04 2.15 2.41 2k9hA12 GLN 88 HB3 0.16 -0.03 -0.02 -0.04 2.02 2.09 2k9hA12 GLN 88 HG2 0.31 -0.07 -0.00 -0.04 2.40 2.59 2k9hA12 GLN 88 HG3 0.21 0.08 0.12 -0.04 2.39 2.77 2k9hA12 GLN 88 HE21 0.18 0.53 0.01 -0.04 6.97 7.65 2k9hA12 GLN 88 HE22 0.10 -0.11 -0.08 -0.04 7.69 7.56 2k9hA12 ALA 89 H 0.04 0.36 -0.36 -0.55 8.40 7.89 2k9hA12 ALA 89 HA 0.02 0.02 0.38 -0.75 4.34 4.01 2k9hA12 ALA 89 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 2k9hA12 HIS 90 H -0.04 0.33 -0.40 -0.55 8.41 7.76 2k9hA12 HIS 90 HA -0.11 0.07 0.55 -0.75 4.63 4.38 2k9hA12 HIS 90 HB2 -0.22 0.05 0.04 -0.04 3.26 3.09 2k9hA12 HIS 90 HB3 -0.56 0.08 0.11 -0.04 3.20 2.78 2k9hA12 HIS 90 HD2 -0.45 -0.01 -0.17 -0.04 6.97 6.29 2k9hA12 HIS 90 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.61 2k9hA12 TYR 91 H -0.29 0.61 0.09 -0.55 8.29 8.15 2k9hA12 TYR 91 HA -0.19 0.02 0.45 -0.75 4.56 4.09 2k9hA12 TYR 91 HB2 -0.56 0.04 0.08 -0.04 3.06 2.59 2k9hA12 TYR 91 HB3 -0.71 0.02 0.10 -0.04 2.98 2.35 2k9hA12 TYR 91 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.96 2k9hA12 TYR 91 HE2 -0.05 -0.08 -0.03 -0.04 6.85 6.65 2k9hA12 SER 92 H -0.01 0.41 -0.47 -0.55 8.46 7.84 2k9hA12 SER 92 HA 0.14 0.01 0.42 -0.75 4.49 4.30 2k9hA12 SER 92 HB2 0.02 0.15 0.02 -0.04 3.95 4.10 2k9hA12 SER 92 HB3 0.05 -0.07 0.05 -0.04 3.93 3.92 2k9hA12 ILE 93 H -0.12 0.40 -0.37 -0.55 8.25 7.62 2k9hA12 ILE 93 HA -0.03 0.11 0.73 -0.75 4.18 4.24 2k9hA12 ILE 93 HB -0.06 -0.08 0.15 -0.04 1.89 1.86 2k9hA12 ILE 93 HG12 -0.18 0.18 0.13 -0.04 1.49 1.58 2k9hA12 ILE 93 HG13 -0.27 -0.03 -0.12 -0.04 1.21 0.75 2k9hA12 ILE 93 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.74 2k9hA12 ILE 93 HD13 -0.04 -0.04 0.01 -0.04 0.88 0.77 2k9hA12 CYS 94 H -0.12 0.27 -0.01 -0.55 8.50 8.09 2k9hA12 CYS 94 HA -0.05 0.06 0.88 -0.75 4.58 4.70 2k9hA12 CYS 94 HB2 -0.63 0.12 -0.09 -0.04 2.97 2.33 2k9hA12 CYS 94 HB3 -0.07 -0.02 -0.03 -0.04 2.97 2.81 2k9hA12 LYS 95 H 0.03 0.13 0.17 -0.55 8.42 8.20 2k9hA12 LYS 95 HA 0.07 0.14 0.63 -0.75 4.32 4.41 2k9hA12 LYS 95 HB2 0.02 0.03 -0.02 -0.04 1.87 1.87 2k9hA12 LYS 95 HB3 0.03 -0.02 0.09 -0.04 1.79 1.84 2k9hA12 LYS 95 HG2 0.04 0.08 -0.39 -0.04 1.46 1.15 2k9hA12 LYS 95 HG3 0.03 0.00 -0.08 -0.04 1.46 1.37 2k9hA12 LYS 95 HD2 0.05 -0.14 0.03 -0.04 1.69 1.59 2k9hA12 LYS 95 HD3 0.09 0.22 0.13 -0.04 1.68 2.07 2k9hA12 LYS 95 HE2 0.12 0.03 -0.05 -0.04 2.99 3.04 2k9hA12 LYS 95 HE3 0.09 0.06 -0.06 -0.04 2.99 3.05 2k9hA12 LEU 96 H 0.06 0.09 0.11 -0.55 8.37 8.08 2k9hA12 LEU 96 HA 0.02 0.16 0.44 -0.75 4.35 4.21 2k9hA12 LEU 96 HB2 0.10 -0.02 0.07 -0.04 1.64 1.75 2k9hA12 LEU 96 HB3 0.10 0.07 -0.03 -0.04 1.64 1.74 2k9hA12 LEU 96 HG 0.03 0.08 0.05 -0.04 1.64 1.76 2k9hA12 LEU 96 HD13 0.03 -0.01 0.05 -0.04 0.93 0.95 2k9hA12 LEU 96 HD23 0.06 0.02 0.01 -0.04 0.89 0.94 2k9hA12 THR 97 H 0.12 0.04 -0.54 -0.55 8.28 7.35 2k9hA12 THR 97 HA 0.21 0.09 0.08 -0.75 4.39 4.02 2k9hA12 THR 97 HB 0.19 -0.05 0.00 -0.04 4.32 4.42 2k9hA12 THR 97 HG23 0.22 0.02 -0.07 -0.04 1.22 1.35 2k9hA12 GLY 98 H -0.00 0.27 -0.65 -0.55 8.43 7.51 2k9hA12 GLY 98 HA2 -0.13 0.10 0.56 -0.51 4.01 4.02 2k9hA12 GLY 98 HA3 -0.03 -0.11 0.29 -0.51 4.01 3.66 2k9hA12 ARG 99 H -0.20 0.55 -0.08 -0.55 8.46 8.18 2k9hA12 ARG 99 HA -0.12 0.17 0.57 -0.75 4.34 4.22 2k9hA12 ARG 99 HB2 -0.04 -0.03 0.04 -0.04 1.90 1.83 2k9hA12 ARG 99 HB3 -0.05 0.01 0.04 -0.04 1.80 1.77 2k9hA12 ARG 99 HG2 -0.04 0.06 -0.08 -0.04 1.67 1.56 2k9hA12 ARG 99 HG3 -0.03 -0.06 -0.40 -0.04 1.67 1.14 2k9hA12 ARG 99 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.97 2k9hA12 ARG 99 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10