============================================================================= 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. PHE 19 1.000 3.718 9.466 -3.084 -99.200 -91.000 HIS 20 0.900 6.103 8.034 5.163 -99.200 -91.000 TYR 32 0.840 7.441 -0.668 0.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2dA15 ASN 33 H 0.04 0.18 0.06 -0.55 8.53 8.26 2k2dA15 ASN 33 HA 0.04 -0.03 0.12 -0.75 4.76 4.13 2k2dA15 ASN 33 HB2 0.07 0.01 0.05 -0.04 2.88 2.96 2k2dA15 ASN 33 HB3 0.10 0.05 0.03 -0.04 2.79 2.93 2k2dA15 ASN 33 HD21 0.08 0.03 0.04 -0.04 7.03 7.14 2k2dA15 ASN 33 HD22 0.07 -0.01 0.04 -0.04 7.74 7.80 2k2dA15 MET 34 H 0.05 0.11 0.08 -0.55 8.47 8.17 2k2dA15 MET 34 HA 0.01 0.07 0.61 -0.75 4.52 4.47 2k2dA15 MET 34 HB2 -0.02 0.02 0.12 -0.04 2.15 2.22 2k2dA15 MET 34 HB3 -0.01 -0.04 0.16 -0.04 2.03 2.10 2k2dA15 MET 34 HG2 -0.05 0.05 -0.35 -0.04 2.63 2.24 2k2dA15 MET 34 HG3 -0.05 0.03 0.00 -0.04 2.56 2.51 2k2dA15 MET 34 HE3 -0.56 -0.02 -0.04 -0.04 2.10 1.44 2k2dA15 THR 35 H 0.02 0.16 0.23 -0.55 8.28 8.14 2k2dA15 THR 35 HA 0.07 0.13 0.93 -0.75 4.39 4.78 2k2dA15 THR 35 HB 0.03 0.04 -0.11 -0.04 4.32 4.24 2k2dA15 THR 35 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 2k2dA15 VAL 36 H 0.09 0.58 0.27 -0.55 8.24 8.62 2k2dA15 VAL 36 HA 0.03 0.20 0.91 -0.75 4.13 4.51 2k2dA15 VAL 36 HB 0.08 0.05 0.00 -0.04 2.12 2.20 2k2dA15 VAL 36 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2k2dA15 VAL 36 HG23 0.22 -0.01 -0.15 -0.04 0.95 0.96 2k2dA15 ASP 37 H 0.02 0.27 0.14 -0.55 8.40 8.29 2k2dA15 ASP 37 HA 0.02 0.21 0.97 -0.75 4.63 5.08 2k2dA15 ASP 37 HB2 0.01 0.00 -0.04 -0.04 2.71 2.64 2k2dA15 ASP 37 HB3 0.01 0.15 0.12 -0.04 2.70 2.94 2k2dA15 ILE 38 H 0.01 0.61 0.22 -0.55 8.25 8.54 2k2dA15 ILE 38 HA -0.00 0.04 0.95 -0.75 4.18 4.41 2k2dA15 ILE 38 HB -0.04 -0.01 -0.23 -0.04 1.89 1.57 2k2dA15 ILE 38 HG12 0.01 0.11 -0.00 -0.04 1.49 1.57 2k2dA15 ILE 38 HG13 -0.01 -0.15 0.13 -0.04 1.21 1.15 2k2dA15 ILE 38 HG23 0.00 0.01 -0.23 -0.04 0.93 0.67 2k2dA15 ILE 38 HD13 -0.03 -0.00 -0.30 -0.04 0.88 0.51 2k2dA15 LEU 39 H -0.02 0.69 0.21 -0.55 8.37 8.71 2k2dA15 LEU 39 HA -0.01 0.11 0.80 -0.75 4.35 4.50 2k2dA15 LEU 39 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.55 2k2dA15 LEU 39 HB3 -0.01 0.06 0.04 -0.04 1.64 1.68 2k2dA15 LEU 39 HG -0.00 -0.06 -0.17 -0.04 1.64 1.36 2k2dA15 LEU 39 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 2k2dA15 LEU 39 HD23 -0.01 0.04 -0.31 -0.04 0.89 0.57 2k2dA15 CYS 40 H -0.01 0.50 0.16 -0.55 8.50 8.60 2k2dA15 CYS 40 HA -0.03 0.22 0.62 -0.75 4.58 4.63 2k2dA15 CYS 40 HB2 -0.01 0.04 0.27 -0.04 2.97 3.23 2k2dA15 CYS 40 HB3 -0.01 -0.54 0.12 -0.04 2.97 2.50 2k2dA15 ASN 41 H -0.02 0.59 0.26 -0.55 8.53 8.82 2k2dA15 ASN 41 HA -0.01 0.21 0.77 -0.75 4.76 4.98 2k2dA15 ASN 41 HB2 -0.01 0.01 0.00 -0.04 2.88 2.83 2k2dA15 ASN 41 HB3 -0.01 0.04 0.15 -0.04 2.79 2.93 2k2dA15 ASN 41 HD21 -0.02 -0.01 -0.14 -0.04 7.03 6.82 2k2dA15 ASN 41 HD22 -0.02 0.02 -0.16 -0.04 7.74 7.53 2k2dA15 ASP 42 H -0.01 -0.15 -0.28 -0.55 8.40 7.42 2k2dA15 ASP 42 HA 0.00 0.30 0.91 -0.75 4.63 5.08 2k2dA15 ASP 42 HB2 0.00 0.08 -0.01 -0.04 2.71 2.74 2k2dA15 ASP 42 HB3 0.00 0.07 -0.03 -0.04 2.70 2.70 2k2dA15 CYS 43 H -0.00 -0.02 0.11 -0.55 8.50 8.04 2k2dA15 CYS 43 HA 0.00 0.29 0.61 -0.75 4.58 4.73 2k2dA15 CYS 43 HB2 0.00 0.11 0.08 -0.04 2.97 3.12 2k2dA15 CYS 43 HB3 0.00 0.00 0.01 -0.04 2.97 2.94 2k2dA15 ASN 44 H -0.00 0.00 -0.35 -0.55 8.53 7.63 2k2dA15 ASN 44 HA -0.00 0.15 0.21 -0.75 4.76 4.37 2k2dA15 ASN 44 HB2 -0.00 0.02 -0.25 -0.04 2.88 2.61 2k2dA15 ASN 44 HB3 -0.00 0.10 0.16 -0.04 2.79 3.00 2k2dA15 ASN 44 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2k2dA15 ASN 44 HD22 -0.00 0.02 0.04 -0.04 7.74 7.75 2k2dA15 GLY 45 H -0.00 -0.06 -0.21 -0.55 8.43 7.61 2k2dA15 GLY 45 HA2 -0.00 0.23 0.95 -0.51 4.01 4.68 2k2dA15 GLY 45 HA3 -0.00 0.06 0.18 -0.51 4.01 3.74 2k2dA15 ARG 46 H -0.00 0.21 0.18 -0.55 8.46 8.30 2k2dA15 ARG 46 HA -0.00 0.28 0.99 -0.75 4.34 4.84 2k2dA15 ARG 46 HB2 -0.00 -0.01 -0.15 -0.04 1.90 1.69 2k2dA15 ARG 46 HB3 -0.00 -0.01 -0.08 -0.04 1.80 1.67 2k2dA15 ARG 46 HG2 -0.00 0.00 0.09 -0.04 1.67 1.72 2k2dA15 ARG 46 HG3 0.00 -0.01 -0.16 -0.04 1.67 1.46 2k2dA15 ARG 46 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 2k2dA15 ARG 46 HD3 0.00 -0.01 -0.13 -0.04 3.22 3.04 2k2dA15 SER 47 H 0.00 0.66 0.30 -0.55 8.46 8.87 2k2dA15 SER 47 HA 0.00 0.16 0.83 -0.75 4.49 4.73 2k2dA15 SER 47 HB2 0.00 0.02 0.12 -0.04 3.95 4.06 2k2dA15 SER 47 HB3 0.01 0.09 0.01 -0.04 3.93 3.99 2k2dA15 THR 48 H 0.01 0.19 0.08 -0.55 8.28 8.01 2k2dA15 THR 48 HA 0.02 0.27 1.01 -0.75 4.39 4.94 2k2dA15 THR 48 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 2k2dA15 THR 48 HG23 0.02 0.01 -0.24 -0.04 1.22 0.96 2k2dA15 VAL 49 H 0.04 0.60 0.32 -0.55 8.24 8.65 2k2dA15 VAL 49 HA 0.02 0.16 0.84 -0.75 4.13 4.40 2k2dA15 VAL 49 HB 0.01 0.01 0.13 -0.04 2.12 2.24 2k2dA15 VAL 49 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 2k2dA15 VAL 49 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 2k2dA15 GLN 50 H 0.02 0.12 0.13 -0.55 8.47 8.20 2k2dA15 GLN 50 HA 0.08 0.13 0.68 -0.75 4.36 4.49 2k2dA15 GLN 50 HB2 0.04 -0.00 0.06 -0.04 2.15 2.20 2k2dA15 GLN 50 HB3 0.04 0.00 -0.00 -0.04 2.02 2.02 2k2dA15 GLN 50 HG2 0.12 0.12 -0.10 -0.04 2.40 2.50 2k2dA15 GLN 50 HG3 0.07 -0.05 -0.08 -0.04 2.39 2.29 2k2dA15 GLN 50 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 2k2dA15 GLN 50 HE22 0.04 0.00 -0.01 -0.04 7.69 7.68 2k2dA15 PHE 51 H 0.22 0.48 0.20 -0.55 8.34 8.69 2k2dA15 PHE 51 HA 0.06 0.00 0.48 -0.75 4.62 4.40 2k2dA15 PHE 51 HB2 0.03 0.07 0.07 -0.04 3.15 3.27 2k2dA15 PHE 51 HB3 0.03 -0.04 0.17 -0.04 3.06 3.19 2k2dA15 PHE 51 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.18 2k2dA15 PHE 51 HE2 0.01 0.00 -0.05 -0.04 7.38 7.31 2k2dA15 PHE 51 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 2k2dA15 HIS 52 H -0.25 0.21 0.09 -0.55 8.41 7.91 2k2dA15 HIS 52 HA -0.16 0.12 0.84 -0.75 4.63 4.67 2k2dA15 HIS 52 HB2 -0.05 0.10 -0.27 -0.04 3.26 3.00 2k2dA15 HIS 52 HB3 -0.07 0.08 -0.19 -0.04 3.20 2.97 2k2dA15 HIS 52 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.87 2k2dA15 HIS 52 HE1 -0.04 0.09 -0.07 -0.04 7.75 7.68 2k2dA15 ILE 53 H -0.40 0.21 0.08 -0.55 8.25 7.59 2k2dA15 ILE 53 HA -0.30 0.09 0.40 -0.75 4.18 3.62 2k2dA15 ILE 53 HB -0.22 -0.01 0.12 -0.04 1.89 1.74 2k2dA15 ILE 53 HG12 -0.19 -0.01 0.05 -0.04 1.49 1.30 2k2dA15 ILE 53 HG13 -0.07 0.04 0.03 -0.04 1.21 1.17 2k2dA15 ILE 53 HG23 -0.09 0.02 -0.04 -0.04 0.93 0.78 2k2dA15 ILE 53 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 2k2dA15 LEU 54 H -0.54 0.06 -0.19 -0.55 8.37 7.15 2k2dA15 LEU 54 HA -0.10 0.16 0.49 -0.75 4.35 4.14 2k2dA15 LEU 54 HB2 -0.29 -0.03 0.08 -0.04 1.64 1.36 2k2dA15 LEU 54 HB3 -0.03 0.05 0.20 -0.04 1.64 1.82 2k2dA15 LEU 54 HG -0.07 0.02 0.02 -0.04 1.64 1.57 2k2dA15 LEU 54 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.82 2k2dA15 LEU 54 HD23 -0.15 -0.03 -0.06 -0.04 0.89 0.62 2k2dA15 GLY 55 H 0.02 0.29 -0.82 -0.55 8.43 7.37 2k2dA15 GLY 55 HA2 0.17 -0.03 0.26 -0.51 4.01 3.90 2k2dA15 GLY 55 HA3 0.03 0.19 0.63 -0.51 4.01 4.35 2k2dA15 MET 56 H 0.42 0.17 0.11 -0.55 8.47 8.63 2k2dA15 MET 56 HA 0.08 0.18 0.91 -0.75 4.52 4.93 2k2dA15 MET 56 HB2 0.04 -0.02 0.15 -0.04 2.15 2.28 2k2dA15 MET 56 HB3 0.04 0.00 -0.03 -0.04 2.03 2.01 2k2dA15 MET 56 HG2 0.05 0.23 0.09 -0.04 2.63 2.96 2k2dA15 MET 56 HG3 0.01 0.20 -0.03 -0.04 2.56 2.69 2k2dA15 MET 56 HE3 0.05 0.02 -0.00 -0.04 2.10 2.12 2k2dA15 LYS 57 H 0.05 0.24 0.02 -0.55 8.42 8.18 2k2dA15 LYS 57 HA 0.11 0.20 0.78 -0.75 4.32 4.65 2k2dA15 LYS 57 HB2 0.13 0.01 -0.29 -0.04 1.87 1.68 2k2dA15 LYS 57 HB3 0.04 0.02 -0.06 -0.04 1.79 1.75 2k2dA15 LYS 57 HG2 0.04 -0.00 -0.34 -0.04 1.46 1.11 2k2dA15 LYS 57 HG3 0.08 0.02 -0.46 -0.04 1.46 1.06 2k2dA15 LYS 57 HD2 0.04 0.17 -0.17 -0.04 1.69 1.69 2k2dA15 LYS 57 HD3 0.07 -0.05 -0.23 -0.04 1.68 1.43 2k2dA15 LYS 57 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 2k2dA15 LYS 57 HE3 0.02 -0.00 -0.12 -0.04 2.99 2.84 2k2dA15 CYS 58 H 0.02 0.40 0.13 -0.55 8.50 8.51 2k2dA15 CYS 58 HA 0.01 0.07 0.52 -0.75 4.58 4.42 2k2dA15 CYS 58 HB2 -0.01 0.11 0.07 -0.04 2.97 3.10 2k2dA15 CYS 58 HB3 0.01 0.16 0.21 -0.04 2.97 3.31 2k2dA15 LYS 59 H 0.00 0.21 0.17 -0.55 8.42 8.25 2k2dA15 LYS 59 HA 0.01 0.15 0.32 -0.75 4.32 4.04 2k2dA15 LYS 59 HB2 0.00 0.00 0.07 -0.04 1.87 1.90 2k2dA15 LYS 59 HB3 -0.00 0.05 0.13 -0.04 1.79 1.93 2k2dA15 LYS 59 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.41 2k2dA15 LYS 59 HG3 0.00 0.04 0.08 -0.04 1.46 1.55 2k2dA15 LYS 59 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 2k2dA15 LYS 59 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2k2dA15 LYS 59 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 2k2dA15 LYS 59 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2k2dA15 ILE 60 H 0.00 -0.03 -0.40 -0.55 8.25 7.27 2k2dA15 ILE 60 HA 0.00 0.20 0.60 -0.75 4.18 4.23 2k2dA15 ILE 60 HB 0.00 -0.07 -0.02 -0.04 1.89 1.76 2k2dA15 ILE 60 HG12 0.00 0.08 -0.04 -0.04 1.49 1.49 2k2dA15 ILE 60 HG13 0.00 -0.17 -0.06 -0.04 1.21 0.95 2k2dA15 ILE 60 HG23 0.00 0.03 -0.01 -0.04 0.93 0.90 2k2dA15 ILE 60 HD13 0.00 0.06 -0.11 -0.04 0.88 0.79 2k2dA15 CYS 61 H 0.01 -0.08 -0.12 -0.55 8.50 7.76 2k2dA15 CYS 61 HA 0.01 0.30 0.85 -0.75 4.58 4.99 2k2dA15 CYS 61 HB2 0.01 0.07 0.05 -0.04 2.97 3.05 2k2dA15 CYS 61 HB3 0.00 0.03 -0.23 -0.04 2.97 2.74 2k2dA15 GLU 62 H 0.01 0.13 0.12 -0.55 8.60 8.31 2k2dA15 GLU 62 HA 0.02 0.14 0.23 -0.75 4.29 3.93 2k2dA15 GLU 62 HB2 0.01 0.19 -0.05 -0.04 2.09 2.20 2k2dA15 GLU 62 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2k2dA15 GLU 62 HG2 0.01 -0.03 -0.35 -0.04 2.34 1.92 2k2dA15 GLU 62 HG3 0.00 0.02 -0.12 -0.04 2.34 2.20 2k2dA15 SER 63 H 0.02 -0.02 -0.13 -0.55 8.46 7.79 2k2dA15 SER 63 HA 0.06 0.23 0.89 -0.75 4.49 4.91 2k2dA15 SER 63 HB2 0.02 0.14 -0.05 -0.04 3.95 4.03 2k2dA15 SER 63 HB3 0.02 -0.07 0.03 -0.04 3.93 3.86 2k2dA15 TYR 64 H 0.14 0.20 0.16 -0.55 8.29 8.25 2k2dA15 TYR 64 HA 0.00 0.19 0.68 -0.75 4.56 4.67 2k2dA15 TYR 64 HB2 -0.00 0.05 0.02 -0.04 3.06 3.08 2k2dA15 TYR 64 HB3 0.00 0.01 0.06 -0.04 2.98 3.00 2k2dA15 TYR 64 HD2 0.00 0.01 -0.12 -0.04 7.15 7.00 2k2dA15 TYR 64 HE2 -0.00 -0.23 0.07 -0.04 6.85 6.65 2k2dA15 ASN 65 H 0.05 -0.02 -0.10 -0.55 8.53 7.91 2k2dA15 ASN 65 HA -0.05 0.14 0.44 -0.75 4.76 4.53 2k2dA15 ASN 65 HB2 0.03 0.03 0.11 -0.04 2.88 3.00 2k2dA15 ASN 65 HB3 0.00 -0.09 0.16 -0.04 2.79 2.82 2k2dA15 ASN 65 HD21 0.00 -0.04 -0.08 -0.04 7.03 6.87 2k2dA15 ASN 65 HD22 -0.00 0.09 -0.05 -0.04 7.74 7.74 2k2dA15 THR 66 H -0.18 0.42 0.39 -0.55 8.28 8.36 2k2dA15 THR 66 HA -0.06 0.05 0.83 -0.75 4.39 4.46 2k2dA15 THR 66 HB -0.08 -0.08 -0.32 -0.04 4.32 3.80 2k2dA15 THR 66 HG23 -0.06 -0.04 -0.48 -0.04 1.22 0.60 2k2dA15 ALA 67 H -0.04 0.80 0.22 -0.55 8.40 8.84 2k2dA15 ALA 67 HA -0.04 0.16 0.88 -0.75 4.34 4.59 2k2dA15 ALA 67 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2k2dA15 GLN 68 H -0.01 0.19 0.07 -0.55 8.47 8.17 2k2dA15 GLN 68 HA 0.00 -0.01 0.53 -0.75 4.36 4.12 2k2dA15 GLN 68 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 2k2dA15 GLN 68 HB3 0.02 -0.04 0.17 -0.04 2.02 2.13 2k2dA15 GLN 68 HG2 0.02 0.10 -0.16 -0.04 2.40 2.32 2k2dA15 GLN 68 HG3 0.04 0.06 -0.13 -0.04 2.39 2.32 2k2dA15 GLN 68 HE21 0.12 0.01 -0.09 -0.04 6.97 6.96 2k2dA15 GLN 68 HE22 0.32 -0.00 -0.02 -0.04 7.69 7.95 2k2dA15 ALA 69 H -0.00 0.17 0.38 -0.55 8.40 8.41 2k2dA15 ALA 69 HA -0.00 0.08 0.32 -0.75 4.34 3.98 2k2dA15 ALA 69 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 2k2dA15 GLY 70 H -0.00 0.15 0.10 -0.55 8.43 8.13 2k2dA15 GLY 70 HA2 -0.00 0.04 0.37 -0.51 4.01 3.90 2k2dA15 GLY 70 HA3 -0.00 0.04 0.49 -0.51 4.01 4.03 2k2dA15 GLY 71 H -0.00 0.22 0.20 -0.55 8.43 8.29 2k2dA15 GLY 71 HA2 -0.01 0.14 0.67 -0.51 4.01 4.30 2k2dA15 GLY 71 HA3 -0.02 -0.00 0.36 -0.51 4.01 3.84 2k2dA15 ARG 72 H -0.01 0.34 -0.11 -0.55 8.46 8.13 2k2dA15 ARG 72 HA 0.00 0.04 0.61 -0.75 4.34 4.24 2k2dA15 ARG 72 HB2 0.00 -0.04 -0.06 -0.04 1.90 1.77 2k2dA15 ARG 72 HB3 0.00 0.32 0.03 -0.04 1.80 2.11 2k2dA15 ARG 72 HG2 -0.01 0.08 0.08 -0.04 1.67 1.79 2k2dA15 ARG 72 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.60 2k2dA15 ARG 72 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.11 2k2dA15 ARG 72 HD3 -0.00 0.04 0.00 -0.04 3.22 3.21 2k2dA15 ARG 73 H -0.01 0.14 0.09 -0.55 8.46 8.13 2k2dA15 ARG 73 HA -0.08 0.12 0.48 -0.75 4.34 4.10 2k2dA15 ARG 73 HB2 -0.18 0.03 0.09 -0.04 1.90 1.79 2k2dA15 ARG 73 HB3 -0.25 -0.06 0.05 -0.04 1.80 1.50 2k2dA15 ARG 73 HG2 -0.18 0.05 -0.09 -0.04 1.67 1.41 2k2dA15 ARG 73 HG3 -0.46 -0.02 -0.07 -0.04 1.67 1.08 2k2dA15 ARG 73 HD2 -0.22 -0.07 -0.24 -0.04 3.22 2.64 2k2dA15 ARG 73 HD3 -0.12 0.04 -0.19 -0.04 3.22 2.91 2k2dA15 ILE 74 H -0.04 0.30 0.11 -0.55 8.25 8.07 2k2dA15 ILE 74 HA 0.00 0.11 0.73 -0.75 4.18 4.26 2k2dA15 ILE 74 HB -0.02 0.02 0.16 -0.04 1.89 2.01 2k2dA15 ILE 74 HG12 -0.00 0.01 -0.12 -0.04 1.49 1.33 2k2dA15 ILE 74 HG13 -0.01 0.10 -0.15 -0.04 1.21 1.11 2k2dA15 ILE 74 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 2k2dA15 ILE 74 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 2k2dA15 SER 75 H 0.01 0.25 -0.08 -0.55 8.46 8.09 2k2dA15 SER 75 HA -0.02 0.22 0.86 -0.75 4.49 4.80 2k2dA15 SER 75 HB2 0.05 -0.04 0.12 -0.04 3.95 4.03 2k2dA15 SER 75 HB3 0.01 0.02 0.02 -0.04 3.93 3.95 2k2dA15 LEU 76 H 0.04 0.14 0.08 -0.55 8.37 8.08 2k2dA15 LEU 76 HA 0.02 0.15 0.96 -0.75 4.35 4.73 2k2dA15 LEU 76 HB2 0.03 0.03 -0.03 -0.04 1.64 1.63 2k2dA15 LEU 76 HB3 0.04 0.00 0.20 -0.04 1.64 1.84 2k2dA15 LEU 76 HG 0.02 0.03 -0.13 -0.04 1.64 1.52 2k2dA15 LEU 76 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2k2dA15 LEU 76 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 2k2dA15 ASP 77 H 0.01 0.17 0.05 -0.55 8.40 8.08 2k2dA15 ASP 77 HA 0.02 0.15 0.44 -0.75 4.63 4.48 2k2dA15 ASP 77 HB2 0.02 0.03 -0.20 -0.04 2.71 2.52 2k2dA15 ASP 77 HB3 0.01 -0.00 -0.07 -0.04 2.70 2.60 2k2dA15 GLN 78 H 0.01 0.03 0.15 -0.55 8.47 8.11 2k2dA15 GLN 78 HA 0.00 0.23 0.71 -0.75 4.36 4.55 2k2dA15 GLN 78 HB2 0.00 0.04 0.02 -0.04 2.15 2.17 2k2dA15 GLN 78 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2k2dA15 GLN 78 HG2 0.00 0.07 -0.19 -0.04 2.40 2.24 2k2dA15 GLN 78 HG3 0.00 -0.23 -0.06 -0.04 2.39 2.06 2k2dA15 GLN 78 HE21 0.00 0.03 0.04 -0.04 6.97 7.00 2k2dA15 GLN 78 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2k2dA15 GLN 79 H 0.00 0.16 0.06 -0.55 8.47 8.15 2k2dA15 GLN 79 HA 0.00 0.21 0.49 -0.75 4.36 4.31 2k2dA15 GLN 79 HB2 0.00 0.00 0.10 -0.04 2.15 2.21 2k2dA15 GLN 79 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2k2dA15 GLN 79 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 2k2dA15 GLN 79 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 2k2dA15 GLN 79 HE21 0.00 -0.06 -0.35 -0.04 6.97 6.52 2k2dA15 GLN 79 HE22 0.01 0.02 -0.12 -0.04 7.69 7.55