============================================================================= 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 6.064 8.704 0.780 -99.200 -91.000 HIS 20 0.900 7.034 4.412 7.569 -99.200 -91.000 TYR 32 0.840 8.315 -2.675 3.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2dA10 ASN 33 H 0.01 0.22 0.12 -0.55 8.53 8.33 2k2dA10 ASN 33 HA 0.02 -0.08 0.19 -0.75 4.76 4.14 2k2dA10 ASN 33 HB2 0.02 0.00 0.02 -0.04 2.88 2.88 2k2dA10 ASN 33 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 2k2dA10 ASN 33 HD21 0.02 0.01 -0.13 -0.04 7.03 6.89 2k2dA10 ASN 33 HD22 0.02 -0.01 -0.13 -0.04 7.74 7.58 2k2dA10 MET 34 H 0.04 0.15 0.07 -0.55 8.47 8.18 2k2dA10 MET 34 HA 0.02 0.22 0.93 -0.75 4.52 4.93 2k2dA10 MET 34 HB2 0.04 0.04 0.05 -0.04 2.15 2.23 2k2dA10 MET 34 HB3 0.10 -0.03 0.22 -0.04 2.03 2.28 2k2dA10 MET 34 HG2 0.01 0.01 -0.00 -0.04 2.63 2.61 2k2dA10 MET 34 HG3 0.10 -0.11 -0.17 -0.04 2.56 2.34 2k2dA10 MET 34 HE3 -0.15 -0.01 -0.08 -0.04 2.10 1.82 2k2dA10 THR 35 H 0.03 0.32 0.14 -0.55 8.28 8.22 2k2dA10 THR 35 HA 0.07 0.17 0.90 -0.75 4.39 4.77 2k2dA10 THR 35 HB 0.03 0.06 -0.15 -0.04 4.32 4.22 2k2dA10 THR 35 HG23 0.03 -0.03 -0.35 -0.04 1.22 0.83 2k2dA10 VAL 36 H 0.07 0.75 0.29 -0.55 8.24 8.80 2k2dA10 VAL 36 HA 0.03 0.15 0.68 -0.75 4.13 4.23 2k2dA10 VAL 36 HB 0.05 0.05 -0.04 -0.04 2.12 2.15 2k2dA10 VAL 36 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2k2dA10 VAL 36 HG23 0.15 -0.02 -0.18 -0.04 0.95 0.85 2k2dA10 ASP 37 H 0.03 0.20 0.14 -0.55 8.40 8.22 2k2dA10 ASP 37 HA 0.03 0.25 0.95 -0.75 4.63 5.11 2k2dA10 ASP 37 HB2 0.02 0.00 0.05 -0.04 2.71 2.74 2k2dA10 ASP 37 HB3 0.02 0.13 0.16 -0.04 2.70 2.97 2k2dA10 ILE 38 H 0.03 0.56 0.27 -0.55 8.25 8.56 2k2dA10 ILE 38 HA 0.04 0.16 0.90 -0.75 4.18 4.52 2k2dA10 ILE 38 HB 0.05 -0.03 -0.24 -0.04 1.89 1.63 2k2dA10 ILE 38 HG12 0.06 0.08 -0.08 -0.04 1.49 1.50 2k2dA10 ILE 38 HG13 0.04 -0.08 0.20 -0.04 1.21 1.32 2k2dA10 ILE 38 HG23 0.08 -0.01 -0.32 -0.04 0.93 0.63 2k2dA10 ILE 38 HD13 0.06 0.01 -0.46 -0.04 0.88 0.44 2k2dA10 LEU 39 H 0.03 0.76 0.25 -0.55 8.37 8.86 2k2dA10 LEU 39 HA 0.02 0.15 0.71 -0.75 4.35 4.47 2k2dA10 LEU 39 HB2 0.02 -0.07 -0.03 -0.04 1.64 1.51 2k2dA10 LEU 39 HB3 0.01 0.08 0.06 -0.04 1.64 1.75 2k2dA10 LEU 39 HG 0.01 -0.13 -0.29 -0.04 1.64 1.19 2k2dA10 LEU 39 HD13 0.01 0.04 -0.01 -0.04 0.93 0.92 2k2dA10 LEU 39 HD23 0.01 0.07 -0.21 -0.04 0.89 0.72 2k2dA10 CYS 40 H 0.01 0.50 0.10 -0.55 8.50 8.57 2k2dA10 CYS 40 HA 0.01 0.19 0.53 -0.75 4.58 4.55 2k2dA10 CYS 40 HB2 0.00 -0.09 0.22 -0.04 2.97 3.06 2k2dA10 CYS 40 HB3 -0.01 -0.41 0.08 -0.04 2.97 2.60 2k2dA10 ASN 41 H -0.01 0.52 0.24 -0.55 8.53 8.74 2k2dA10 ASN 41 HA -0.00 0.20 0.72 -0.75 4.76 4.92 2k2dA10 ASN 41 HB2 -0.01 -0.01 0.00 -0.04 2.88 2.81 2k2dA10 ASN 41 HB3 -0.01 0.00 0.06 -0.04 2.79 2.80 2k2dA10 ASN 41 HD21 -0.00 -0.05 -0.11 -0.04 7.03 6.83 2k2dA10 ASN 41 HD22 0.01 0.14 -0.15 -0.04 7.74 7.70 2k2dA10 ASP 42 H -0.02 0.02 0.04 -0.55 8.40 7.90 2k2dA10 ASP 42 HA -0.02 0.24 0.66 -0.75 4.63 4.76 2k2dA10 ASP 42 HB2 -0.03 0.08 0.02 -0.04 2.71 2.74 2k2dA10 ASP 42 HB3 -0.03 0.04 0.06 -0.04 2.70 2.72 2k2dA10 CYS 43 H -0.01 0.00 0.09 -0.55 8.50 8.03 2k2dA10 CYS 43 HA -0.01 0.27 0.57 -0.75 4.58 4.66 2k2dA10 CYS 43 HB2 -0.01 0.10 0.09 -0.04 2.97 3.11 2k2dA10 CYS 43 HB3 -0.01 -0.02 0.05 -0.04 2.97 2.95 2k2dA10 ASN 44 H -0.00 -0.03 -0.52 -0.55 8.53 7.43 2k2dA10 ASN 44 HA 0.00 0.36 0.18 -0.75 4.76 4.55 2k2dA10 ASN 44 HB2 -0.00 0.11 -0.14 -0.04 2.88 2.81 2k2dA10 ASN 44 HB3 0.00 -0.01 0.17 -0.04 2.79 2.91 2k2dA10 ASN 44 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 2k2dA10 ASN 44 HD22 -0.00 -0.06 -0.06 -0.04 7.74 7.58 2k2dA10 GLY 45 H 0.00 -0.09 -0.26 -0.55 8.43 7.54 2k2dA10 GLY 45 HA2 0.00 0.23 0.92 -0.51 4.01 4.66 2k2dA10 GLY 45 HA3 0.00 0.03 0.20 -0.51 4.01 3.73 2k2dA10 ARG 46 H 0.01 0.22 0.20 -0.55 8.46 8.33 2k2dA10 ARG 46 HA 0.02 0.43 1.02 -0.75 4.34 5.05 2k2dA10 ARG 46 HB2 0.02 -0.04 -0.13 -0.04 1.90 1.70 2k2dA10 ARG 46 HB3 0.01 0.01 -0.11 -0.04 1.80 1.67 2k2dA10 ARG 46 HG2 0.01 0.05 0.08 -0.04 1.67 1.76 2k2dA10 ARG 46 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2k2dA10 ARG 46 HD2 0.01 0.03 -0.06 -0.04 3.22 3.16 2k2dA10 ARG 46 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 2k2dA10 SER 47 H 0.02 0.49 0.32 -0.55 8.46 8.75 2k2dA10 SER 47 HA 0.01 0.16 0.80 -0.75 4.49 4.71 2k2dA10 SER 47 HB2 0.02 0.06 0.18 -0.04 3.95 4.17 2k2dA10 SER 47 HB3 0.02 0.10 0.05 -0.04 3.93 4.05 2k2dA10 THR 48 H 0.02 0.19 0.13 -0.55 8.28 8.06 2k2dA10 THR 48 HA 0.03 0.26 1.00 -0.75 4.39 4.92 2k2dA10 THR 48 HB 0.02 0.00 0.15 -0.04 4.32 4.45 2k2dA10 THR 48 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 2k2dA10 VAL 49 H 0.04 0.66 0.35 -0.55 8.24 8.74 2k2dA10 VAL 49 HA 0.03 0.15 0.86 -0.75 4.13 4.41 2k2dA10 VAL 49 HB 0.02 -0.06 0.17 -0.04 2.12 2.21 2k2dA10 VAL 49 HG13 0.02 0.04 -0.14 -0.04 0.97 0.85 2k2dA10 VAL 49 HG23 0.05 0.05 -0.11 -0.04 0.95 0.90 2k2dA10 GLN 50 H 0.03 0.11 0.17 -0.55 8.47 8.23 2k2dA10 GLN 50 HA 0.08 0.28 0.89 -0.75 4.36 4.85 2k2dA10 GLN 50 HB2 0.03 -0.06 0.07 -0.04 2.15 2.15 2k2dA10 GLN 50 HB3 0.06 0.07 0.07 -0.04 2.02 2.18 2k2dA10 GLN 50 HG2 0.04 0.06 -0.02 -0.04 2.40 2.44 2k2dA10 GLN 50 HG3 0.02 -0.05 0.05 -0.04 2.39 2.37 2k2dA10 GLN 50 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 2k2dA10 GLN 50 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 2k2dA10 PHE 51 H 0.20 0.42 0.13 -0.55 8.34 8.53 2k2dA10 PHE 51 HA 0.04 0.04 0.51 -0.75 4.62 4.46 2k2dA10 PHE 51 HB2 0.02 0.01 -0.03 -0.04 3.15 3.10 2k2dA10 PHE 51 HB3 0.02 -0.00 0.11 -0.04 3.06 3.14 2k2dA10 PHE 51 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 2k2dA10 PHE 51 HE2 -0.01 -0.00 -0.07 -0.04 7.38 7.25 2k2dA10 PHE 51 HZ -0.03 0.03 -0.04 -0.04 7.32 7.25 2k2dA10 HIS 52 H -0.09 0.22 0.16 -0.55 8.41 8.15 2k2dA10 HIS 52 HA -0.27 0.15 0.85 -0.75 4.63 4.61 2k2dA10 HIS 52 HB2 -0.12 0.04 0.01 -0.04 3.26 3.15 2k2dA10 HIS 52 HB3 -0.18 0.11 -0.27 -0.04 3.20 2.82 2k2dA10 HIS 52 HD2 -0.11 0.03 0.04 -0.04 6.97 6.88 2k2dA10 HIS 52 HE1 -0.14 0.07 -0.10 -0.04 7.75 7.54 2k2dA10 ILE 53 H -0.52 0.22 0.05 -0.55 8.25 7.46 2k2dA10 ILE 53 HA -0.83 0.11 0.25 -0.75 4.18 2.96 2k2dA10 ILE 53 HB -0.26 0.00 0.05 -0.04 1.89 1.64 2k2dA10 ILE 53 HG12 0.04 0.03 0.02 -0.04 1.49 1.53 2k2dA10 ILE 53 HG13 -0.16 0.02 -0.04 -0.04 1.21 0.99 2k2dA10 ILE 53 HG23 -0.01 0.01 -0.00 -0.04 0.93 0.89 2k2dA10 ILE 53 HD13 -0.08 -0.01 0.08 -0.04 0.88 0.82 2k2dA10 LEU 54 H -1.02 0.05 -0.21 -0.55 8.37 6.64 2k2dA10 LEU 54 HA -0.30 0.18 0.56 -0.75 4.35 4.03 2k2dA10 LEU 54 HB2 -0.52 0.00 0.02 -0.04 1.64 1.10 2k2dA10 LEU 54 HB3 -0.24 0.04 0.15 -0.04 1.64 1.55 2k2dA10 LEU 54 HG -0.32 -0.10 -0.04 -0.04 1.64 1.14 2k2dA10 LEU 54 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 2k2dA10 LEU 54 HD23 -0.14 0.03 -0.06 -0.04 0.89 0.68 2k2dA10 GLY 55 H -0.42 0.24 -0.87 -0.55 8.43 6.84 2k2dA10 GLY 55 HA2 -0.13 -0.01 0.30 -0.51 4.01 3.66 2k2dA10 GLY 55 HA3 -0.53 0.19 0.85 -0.51 4.01 4.01 2k2dA10 MET 56 H 0.02 0.14 0.12 -0.55 8.47 8.21 2k2dA10 MET 56 HA 0.03 -0.05 0.48 -0.75 4.52 4.23 2k2dA10 MET 56 HB2 0.09 -0.00 0.07 -0.04 2.15 2.27 2k2dA10 MET 56 HB3 0.08 0.06 -0.11 -0.04 2.03 2.02 2k2dA10 MET 56 HG2 0.06 -0.11 0.11 -0.04 2.63 2.66 2k2dA10 MET 56 HG3 -0.09 0.16 0.09 -0.04 2.56 2.68 2k2dA10 MET 56 HE3 0.19 0.01 -0.03 -0.04 2.10 2.23 2k2dA10 LYS 57 H 0.03 0.14 0.14 -0.55 8.42 8.18 2k2dA10 LYS 57 HA 0.07 0.09 0.14 -0.75 4.32 3.87 2k2dA10 LYS 57 HB2 -0.03 0.07 0.01 -0.04 1.87 1.88 2k2dA10 LYS 57 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.83 2k2dA10 LYS 57 HG2 0.00 -0.08 -0.46 -0.04 1.46 0.89 2k2dA10 LYS 57 HG3 0.01 0.03 -0.17 -0.04 1.46 1.29 2k2dA10 LYS 57 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.54 2k2dA10 LYS 57 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 2k2dA10 LYS 57 HE2 -0.11 0.00 -0.04 -0.04 2.99 2.81 2k2dA10 LYS 57 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.84 2k2dA10 CYS 58 H 0.06 0.41 0.13 -0.55 8.50 8.56 2k2dA10 CYS 58 HA 0.03 0.14 0.80 -0.75 4.58 4.79 2k2dA10 CYS 58 HB2 0.03 0.12 0.12 -0.04 2.97 3.19 2k2dA10 CYS 58 HB3 0.02 0.17 0.32 -0.04 2.97 3.44 2k2dA10 LYS 59 H 0.02 0.24 0.07 -0.55 8.42 8.19 2k2dA10 LYS 59 HA 0.01 0.12 0.28 -0.75 4.32 3.97 2k2dA10 LYS 59 HB2 0.01 0.05 0.04 -0.04 1.87 1.93 2k2dA10 LYS 59 HB3 0.01 0.02 0.11 -0.04 1.79 1.88 2k2dA10 LYS 59 HG2 0.00 0.03 0.14 -0.04 1.46 1.59 2k2dA10 LYS 59 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 2k2dA10 LYS 59 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2k2dA10 LYS 59 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2k2dA10 LYS 59 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 2k2dA10 LYS 59 HE3 0.00 0.01 0.05 -0.04 2.99 3.02 2k2dA10 ILE 60 H 0.01 -0.07 -0.82 -0.55 8.25 6.81 2k2dA10 ILE 60 HA 0.00 0.28 0.91 -0.75 4.18 4.63 2k2dA10 ILE 60 HB 0.00 -0.08 -0.02 -0.04 1.89 1.75 2k2dA10 ILE 60 HG12 0.00 0.12 -0.15 -0.04 1.49 1.42 2k2dA10 ILE 60 HG13 0.01 -0.18 -0.38 -0.04 1.21 0.62 2k2dA10 ILE 60 HG23 0.00 0.02 -0.02 -0.04 0.93 0.90 2k2dA10 ILE 60 HD13 0.01 0.05 -0.15 -0.04 0.88 0.75 2k2dA10 CYS 61 H 0.00 -0.08 0.10 -0.55 8.50 7.98 2k2dA10 CYS 61 HA -0.00 0.31 0.91 -0.75 4.58 5.04 2k2dA10 CYS 61 HB2 -0.01 0.07 0.11 -0.04 2.97 3.10 2k2dA10 CYS 61 HB3 -0.01 0.03 -0.10 -0.04 2.97 2.86 2k2dA10 GLU 62 H 0.01 0.22 0.22 -0.55 8.60 8.50 2k2dA10 GLU 62 HA 0.02 0.09 0.30 -0.75 4.29 3.94 2k2dA10 GLU 62 HB2 0.01 0.20 0.06 -0.04 2.09 2.33 2k2dA10 GLU 62 HB3 0.02 -0.02 0.19 -0.04 1.99 2.13 2k2dA10 GLU 62 HG2 0.00 -0.04 -0.30 -0.04 2.34 1.97 2k2dA10 GLU 62 HG3 0.00 0.02 -0.09 -0.04 2.34 2.23 2k2dA10 SER 63 H 0.00 -0.02 -0.13 -0.55 8.46 7.76 2k2dA10 SER 63 HA -0.05 0.25 0.95 -0.75 4.49 4.89 2k2dA10 SER 63 HB2 -0.06 0.15 -0.00 -0.04 3.95 3.99 2k2dA10 SER 63 HB3 -0.05 -0.07 0.08 -0.04 3.93 3.85 2k2dA10 TYR 64 H -0.38 0.21 0.11 -0.55 8.29 7.68 2k2dA10 TYR 64 HA 0.01 0.41 0.79 -0.75 4.56 5.02 2k2dA10 TYR 64 HB2 0.01 -0.14 0.03 -0.04 3.06 2.93 2k2dA10 TYR 64 HB3 0.02 0.11 -0.33 -0.04 2.98 2.74 2k2dA10 TYR 64 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.04 2k2dA10 TYR 64 HE2 0.01 0.01 0.00 -0.04 6.85 6.82 2k2dA10 ASN 65 H -0.21 -0.01 -0.20 -0.55 8.53 7.57 2k2dA10 ASN 65 HA -0.04 0.17 0.65 -0.75 4.76 4.79 2k2dA10 ASN 65 HB2 -0.19 0.06 0.12 -0.04 2.88 2.82 2k2dA10 ASN 65 HB3 -0.11 -0.10 0.21 -0.04 2.79 2.75 2k2dA10 ASN 65 HD21 -0.06 -0.05 0.04 -0.04 7.03 6.92 2k2dA10 ASN 65 HD22 -0.03 0.08 -0.05 -0.04 7.74 7.70 2k2dA10 THR 66 H 0.04 0.38 0.24 -0.55 8.28 8.39 2k2dA10 THR 66 HA 0.02 0.03 0.73 -0.75 4.39 4.41 2k2dA10 THR 66 HB 0.04 -0.09 -0.28 -0.04 4.32 3.95 2k2dA10 THR 66 HG23 0.03 -0.02 -0.50 -0.04 1.22 0.69 2k2dA10 ALA 67 H 0.03 0.52 0.12 -0.55 8.40 8.52 2k2dA10 ALA 67 HA 0.04 0.09 0.59 -0.75 4.34 4.30 2k2dA10 ALA 67 HB3 0.02 0.05 -0.01 -0.04 1.41 1.42 2k2dA10 GLN 68 H 0.04 0.14 0.11 -0.55 8.47 8.22 2k2dA10 GLN 68 HA 0.04 0.13 0.66 -0.75 4.36 4.43 2k2dA10 GLN 68 HB2 0.02 0.00 0.19 -0.04 2.15 2.33 2k2dA10 GLN 68 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 2k2dA10 GLN 68 HG2 0.07 0.02 -0.05 -0.04 2.40 2.39 2k2dA10 GLN 68 HG3 0.07 -0.05 0.03 -0.04 2.39 2.40 2k2dA10 GLN 68 HE21 0.16 -0.03 -0.08 -0.04 6.97 6.98 2k2dA10 GLN 68 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.57 2k2dA10 ALA 69 H 0.02 0.44 0.25 -0.55 8.40 8.57 2k2dA10 ALA 69 HA 0.01 0.19 0.64 -0.75 4.34 4.43 2k2dA10 ALA 69 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 2k2dA10 GLY 70 H 0.01 0.51 0.00 -0.55 8.43 8.40 2k2dA10 GLY 70 HA2 0.00 -0.03 0.30 -0.51 4.01 3.78 2k2dA10 GLY 70 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 2k2dA10 GLY 71 H 0.00 0.16 -0.01 -0.55 8.43 8.04 2k2dA10 GLY 71 HA2 -0.00 0.03 0.40 -0.51 4.01 3.93 2k2dA10 GLY 71 HA3 -0.00 0.18 0.76 -0.51 4.01 4.45 2k2dA10 ARG 72 H 0.00 0.45 -0.37 -0.55 8.46 7.99 2k2dA10 ARG 72 HA 0.00 0.18 0.76 -0.75 4.34 4.53 2k2dA10 ARG 72 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 2k2dA10 ARG 72 HB3 0.01 0.03 -0.02 -0.04 1.80 1.78 2k2dA10 ARG 72 HG2 0.00 -0.05 -0.14 -0.04 1.67 1.44 2k2dA10 ARG 72 HG3 0.00 -0.00 -0.00 -0.04 1.67 1.63 2k2dA10 ARG 72 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2k2dA10 ARG 72 HD3 0.00 0.09 0.04 -0.04 3.22 3.31 2k2dA10 ARG 73 H 0.00 0.24 -0.19 -0.55 8.46 7.96 2k2dA10 ARG 73 HA 0.01 0.09 0.73 -0.75 4.34 4.41 2k2dA10 ARG 73 HB2 0.00 -0.06 -0.06 -0.04 1.90 1.74 2k2dA10 ARG 73 HB3 0.00 0.02 0.10 -0.04 1.80 1.89 2k2dA10 ARG 73 HG2 0.00 -0.01 -0.06 -0.04 1.67 1.56 2k2dA10 ARG 73 HG3 0.00 0.01 -0.20 -0.04 1.67 1.44 2k2dA10 ARG 73 HD2 0.01 0.07 -0.09 -0.04 3.22 3.17 2k2dA10 ARG 73 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.05 2k2dA10 ILE 74 H 0.01 0.28 0.02 -0.55 8.25 8.01 2k2dA10 ILE 74 HA 0.00 0.18 0.86 -0.75 4.18 4.47 2k2dA10 ILE 74 HB 0.00 0.19 -0.15 -0.04 1.89 1.89 2k2dA10 ILE 74 HG12 0.01 0.08 -0.15 -0.04 1.49 1.39 2k2dA10 ILE 74 HG13 0.01 0.01 -0.31 -0.04 1.21 0.88 2k2dA10 ILE 74 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.63 2k2dA10 ILE 74 HD13 0.01 -0.03 -0.27 -0.04 0.88 0.55 2k2dA10 SER 75 H 0.00 0.16 0.11 -0.55 8.46 8.19 2k2dA10 SER 75 HA 0.00 0.17 0.80 -0.75 4.49 4.71 2k2dA10 SER 75 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2k2dA10 SER 75 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2k2dA10 LEU 76 H 0.00 0.11 0.13 -0.55 8.37 8.08 2k2dA10 LEU 76 HA 0.00 0.28 0.61 -0.75 4.35 4.48 2k2dA10 LEU 76 HB2 0.00 -0.04 -0.01 -0.04 1.64 1.55 2k2dA10 LEU 76 HB3 0.00 -0.11 0.10 -0.04 1.64 1.59 2k2dA10 LEU 76 HG 0.00 0.18 -0.02 -0.04 1.64 1.75 2k2dA10 LEU 76 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.63 2k2dA10 LEU 76 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2k2dA10 ASP 77 H 0.00 0.19 0.10 -0.55 8.40 8.14 2k2dA10 ASP 77 HA 0.00 0.15 0.32 -0.75 4.63 4.34 2k2dA10 ASP 77 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 2k2dA10 ASP 77 HB3 0.00 -0.03 0.11 -0.04 2.70 2.75 2k2dA10 GLN 78 H 0.00 0.04 -0.09 -0.55 8.47 7.87 2k2dA10 GLN 78 HA 0.00 0.20 0.46 -0.75 4.36 4.26 2k2dA10 GLN 78 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 2k2dA10 GLN 78 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 2k2dA10 GLN 78 HG2 0.00 0.03 -0.24 -0.04 2.40 2.15 2k2dA10 GLN 78 HG3 0.00 0.03 -0.02 -0.04 2.39 2.35 2k2dA10 GLN 78 HE21 0.00 0.03 -0.12 -0.04 6.97 6.84 2k2dA10 GLN 78 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 2k2dA10 GLN 79 H 0.00 0.12 -0.74 -0.55 8.47 7.31 2k2dA10 GLN 79 HA 0.00 0.21 0.49 -0.75 4.36 4.30 2k2dA10 GLN 79 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2k2dA10 GLN 79 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 2k2dA10 GLN 79 HG2 0.00 -0.12 -0.13 -0.04 2.40 2.11 2k2dA10 GLN 79 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 2k2dA10 GLN 79 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2k2dA10 GLN 79 HE22 0.00 0.03 -0.03 -0.04 7.69 7.64