============================================================================= 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 5.713 8.960 -0.527 -99.200 -91.000 HIS 20 0.900 6.324 5.733 7.499 -99.200 -91.000 TYR 32 0.840 8.700 -2.967 4.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2dA8 ASN 33 H 0.05 0.05 0.08 -0.55 8.53 8.16 2k2dA8 ASN 33 HA 0.07 -0.04 0.19 -0.75 4.76 4.23 2k2dA8 ASN 33 HB2 0.10 -0.16 -0.09 -0.04 2.88 2.70 2k2dA8 ASN 33 HB3 0.17 0.02 0.12 -0.04 2.79 3.06 2k2dA8 ASN 33 HD21 0.07 -0.00 -0.02 -0.04 7.03 7.03 2k2dA8 ASN 33 HD22 0.06 -0.05 -0.05 -0.04 7.74 7.66 2k2dA8 MET 34 H 0.09 0.11 0.12 -0.55 8.47 8.24 2k2dA8 MET 34 HA 0.03 0.09 0.48 -0.75 4.52 4.36 2k2dA8 MET 34 HB2 -0.01 0.09 0.02 -0.04 2.15 2.21 2k2dA8 MET 34 HB3 -0.00 0.02 0.11 -0.04 2.03 2.12 2k2dA8 MET 34 HG2 0.01 -0.06 0.14 -0.04 2.63 2.67 2k2dA8 MET 34 HG3 -0.00 -0.01 -0.06 -0.04 2.56 2.45 2k2dA8 MET 34 HE3 -0.63 -0.00 -0.02 -0.04 2.10 1.41 2k2dA8 THR 35 H 0.03 0.13 0.18 -0.55 8.28 8.07 2k2dA8 THR 35 HA 0.06 0.29 0.76 -0.75 4.39 4.74 2k2dA8 THR 35 HB 0.03 0.01 -0.15 -0.04 4.32 4.16 2k2dA8 THR 35 HG23 0.03 0.01 -0.24 -0.04 1.22 0.98 2k2dA8 VAL 36 H 0.07 0.68 0.33 -0.55 8.24 8.77 2k2dA8 VAL 36 HA 0.03 0.16 0.87 -0.75 4.13 4.44 2k2dA8 VAL 36 HB 0.04 0.02 0.03 -0.04 2.12 2.17 2k2dA8 VAL 36 HG13 0.00 0.00 -0.23 -0.04 0.97 0.71 2k2dA8 VAL 36 HG23 0.14 0.01 -0.13 -0.04 0.95 0.92 2k2dA8 ASP 37 H 0.03 0.20 0.16 -0.55 8.40 8.24 2k2dA8 ASP 37 HA 0.03 0.31 1.13 -0.75 4.63 5.34 2k2dA8 ASP 37 HB2 0.02 -0.01 -0.06 -0.04 2.71 2.62 2k2dA8 ASP 37 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 2k2dA8 ILE 38 H 0.03 0.64 0.33 -0.55 8.25 8.69 2k2dA8 ILE 38 HA 0.04 0.11 1.00 -0.75 4.18 4.57 2k2dA8 ILE 38 HB 0.05 -0.02 -0.21 -0.04 1.89 1.66 2k2dA8 ILE 38 HG12 0.05 0.08 -0.03 -0.04 1.49 1.55 2k2dA8 ILE 38 HG13 0.04 -0.10 0.20 -0.04 1.21 1.30 2k2dA8 ILE 38 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 2k2dA8 ILE 38 HD13 0.05 -0.02 -0.23 -0.04 0.88 0.64 2k2dA8 LEU 39 H 0.02 0.77 0.28 -0.55 8.37 8.90 2k2dA8 LEU 39 HA 0.01 0.07 0.69 -0.75 4.35 4.37 2k2dA8 LEU 39 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.56 2k2dA8 LEU 39 HB3 0.01 0.04 0.03 -0.04 1.64 1.69 2k2dA8 LEU 39 HG 0.01 -0.08 -0.15 -0.04 1.64 1.38 2k2dA8 LEU 39 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 2k2dA8 LEU 39 HD23 0.00 0.03 -0.31 -0.04 0.89 0.57 2k2dA8 CYS 40 H 0.01 0.45 0.05 -0.55 8.50 8.46 2k2dA8 CYS 40 HA 0.00 0.13 0.51 -0.75 4.58 4.46 2k2dA8 CYS 40 HB2 0.00 0.37 0.26 -0.04 2.97 3.56 2k2dA8 CYS 40 HB3 -0.01 -0.34 -0.01 -0.04 2.97 2.57 2k2dA8 ASN 41 H -0.01 0.44 0.25 -0.55 8.53 8.66 2k2dA8 ASN 41 HA -0.01 0.23 0.78 -0.75 4.76 5.01 2k2dA8 ASN 41 HB2 -0.02 -0.01 -0.01 -0.04 2.88 2.80 2k2dA8 ASN 41 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 2k2dA8 ASN 41 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.95 2k2dA8 ASN 41 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 2k2dA8 ASP 42 H -0.02 0.03 0.08 -0.55 8.40 7.94 2k2dA8 ASP 42 HA -0.02 0.25 0.66 -0.75 4.63 4.77 2k2dA8 ASP 42 HB2 -0.03 0.08 0.01 -0.04 2.71 2.74 2k2dA8 ASP 42 HB3 -0.04 0.03 0.06 -0.04 2.70 2.71 2k2dA8 CYS 43 H -0.01 -0.00 0.06 -0.55 8.50 7.99 2k2dA8 CYS 43 HA -0.01 0.29 0.66 -0.75 4.58 4.76 2k2dA8 CYS 43 HB2 -0.01 0.11 0.07 -0.04 2.97 3.10 2k2dA8 CYS 43 HB3 -0.01 -0.01 0.00 -0.04 2.97 2.91 2k2dA8 ASN 44 H -0.01 -0.04 -0.60 -0.55 8.53 7.34 2k2dA8 ASN 44 HA -0.00 0.31 0.14 -0.75 4.76 4.45 2k2dA8 ASN 44 HB2 -0.00 0.12 -0.27 -0.04 2.88 2.68 2k2dA8 ASN 44 HB3 -0.00 -0.03 0.14 -0.04 2.79 2.86 2k2dA8 ASN 44 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 2k2dA8 ASN 44 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 2k2dA8 GLY 45 H -0.00 -0.05 -0.31 -0.55 8.43 7.52 2k2dA8 GLY 45 HA2 0.00 0.23 0.96 -0.51 4.01 4.69 2k2dA8 GLY 45 HA3 0.00 0.07 0.20 -0.51 4.01 3.77 2k2dA8 ARG 46 H 0.01 0.20 0.16 -0.55 8.46 8.28 2k2dA8 ARG 46 HA 0.01 0.25 1.06 -0.75 4.34 4.91 2k2dA8 ARG 46 HB2 0.01 0.03 -0.19 -0.04 1.90 1.72 2k2dA8 ARG 46 HB3 0.01 -0.03 -0.07 -0.04 1.80 1.66 2k2dA8 ARG 46 HG2 0.01 -0.00 0.05 -0.04 1.67 1.69 2k2dA8 ARG 46 HG3 0.01 -0.01 -0.23 -0.04 1.67 1.41 2k2dA8 ARG 46 HD2 0.01 -0.03 -0.15 -0.04 3.22 3.01 2k2dA8 ARG 46 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 2k2dA8 SER 47 H 0.02 0.63 0.39 -0.55 8.46 8.95 2k2dA8 SER 47 HA 0.01 0.18 0.88 -0.75 4.49 4.81 2k2dA8 SER 47 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 2k2dA8 SER 47 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2k2dA8 THR 48 H 0.01 0.20 0.11 -0.55 8.28 8.05 2k2dA8 THR 48 HA 0.03 0.32 1.06 -0.75 4.39 5.05 2k2dA8 THR 48 HB 0.01 -0.00 0.15 -0.04 4.32 4.44 2k2dA8 THR 48 HG23 0.02 -0.00 -0.24 -0.04 1.22 0.96 2k2dA8 VAL 49 H 0.04 0.60 0.26 -0.55 8.24 8.58 2k2dA8 VAL 49 HA 0.02 0.17 0.87 -0.75 4.13 4.44 2k2dA8 VAL 49 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 2k2dA8 VAL 49 HG13 0.01 0.06 -0.17 -0.04 0.97 0.83 2k2dA8 VAL 49 HG23 0.05 0.01 -0.20 -0.04 0.95 0.76 2k2dA8 GLN 50 H 0.03 0.10 0.11 -0.55 8.47 8.17 2k2dA8 GLN 50 HA 0.08 0.25 0.37 -0.75 4.36 4.31 2k2dA8 GLN 50 HB2 0.04 -0.04 -0.02 -0.04 2.15 2.10 2k2dA8 GLN 50 HB3 0.08 -0.03 -0.11 -0.04 2.02 1.91 2k2dA8 GLN 50 HG2 0.04 0.20 -0.09 -0.04 2.40 2.51 2k2dA8 GLN 50 HG3 0.02 -0.04 0.00 -0.04 2.39 2.33 2k2dA8 GLN 50 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 2k2dA8 GLN 50 HE22 0.02 0.08 0.01 -0.04 7.69 7.76 2k2dA8 PHE 51 H 0.21 0.31 0.01 -0.55 8.34 8.31 2k2dA8 PHE 51 HA 0.04 0.05 0.48 -0.75 4.62 4.44 2k2dA8 PHE 51 HB2 0.02 0.12 0.11 -0.04 3.15 3.35 2k2dA8 PHE 51 HB3 0.02 -0.11 0.20 -0.04 3.06 3.13 2k2dA8 PHE 51 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 2k2dA8 PHE 51 HE2 -0.00 0.00 -0.06 -0.04 7.38 7.29 2k2dA8 PHE 51 HZ -0.01 0.02 -0.05 -0.04 7.32 7.25 2k2dA8 HIS 52 H -0.06 0.28 0.18 -0.55 8.41 8.27 2k2dA8 HIS 52 HA -0.19 0.12 0.80 -0.75 4.63 4.61 2k2dA8 HIS 52 HB2 -0.08 0.08 -0.04 -0.04 3.26 3.18 2k2dA8 HIS 52 HB3 -0.14 -0.02 -0.32 -0.04 3.20 2.68 2k2dA8 HIS 52 HD2 -0.07 0.03 -0.01 -0.04 6.97 6.88 2k2dA8 HIS 52 HE1 -0.08 0.08 -0.10 -0.04 7.75 7.60 2k2dA8 ILE 53 H -0.44 0.24 0.09 -0.55 8.25 7.60 2k2dA8 ILE 53 HA -0.56 0.11 0.33 -0.75 4.18 3.31 2k2dA8 ILE 53 HB -0.25 -0.01 0.09 -0.04 1.89 1.68 2k2dA8 ILE 53 HG12 -0.01 0.03 0.02 -0.04 1.49 1.49 2k2dA8 ILE 53 HG13 -0.25 -0.00 -0.04 -0.04 1.21 0.88 2k2dA8 ILE 53 HG23 -0.11 0.02 -0.03 -0.04 0.93 0.77 2k2dA8 ILE 53 HD13 -0.06 0.01 0.06 -0.04 0.88 0.85 2k2dA8 LEU 54 H -0.82 0.03 -0.26 -0.55 8.37 6.77 2k2dA8 LEU 54 HA -0.25 0.18 0.52 -0.75 4.35 4.05 2k2dA8 LEU 54 HB2 -0.50 0.01 -0.00 -0.04 1.64 1.11 2k2dA8 LEU 54 HB3 -0.18 0.04 0.13 -0.04 1.64 1.60 2k2dA8 LEU 54 HG -0.37 -0.12 -0.03 -0.04 1.64 1.08 2k2dA8 LEU 54 HD13 -0.11 0.01 -0.00 -0.04 0.93 0.79 2k2dA8 LEU 54 HD23 -0.14 0.03 -0.08 -0.04 0.89 0.65 2k2dA8 GLY 55 H -0.25 0.23 -0.75 -0.55 8.43 7.11 2k2dA8 GLY 55 HA2 -0.10 -0.01 0.29 -0.51 4.01 3.68 2k2dA8 GLY 55 HA3 -0.23 0.21 0.85 -0.51 4.01 4.32 2k2dA8 MET 56 H 0.02 0.16 0.11 -0.55 8.47 8.21 2k2dA8 MET 56 HA 0.05 0.02 0.53 -0.75 4.52 4.37 2k2dA8 MET 56 HB2 0.06 -0.00 0.12 -0.04 2.15 2.29 2k2dA8 MET 56 HB3 0.06 0.03 -0.09 -0.04 2.03 1.99 2k2dA8 MET 56 HG2 0.03 0.03 0.17 -0.04 2.63 2.82 2k2dA8 MET 56 HG3 -0.08 0.15 0.11 -0.04 2.56 2.70 2k2dA8 MET 56 HE3 0.16 0.00 -0.04 -0.04 2.10 2.18 2k2dA8 LYS 57 H -0.01 0.14 0.13 -0.55 8.42 8.13 2k2dA8 LYS 57 HA 0.07 0.10 0.22 -0.75 4.32 3.96 2k2dA8 LYS 57 HB2 -0.03 0.10 -0.03 -0.04 1.87 1.88 2k2dA8 LYS 57 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.74 2k2dA8 LYS 57 HG2 0.00 -0.02 -0.44 -0.04 1.46 0.97 2k2dA8 LYS 57 HG3 0.03 0.06 -0.23 -0.04 1.46 1.29 2k2dA8 LYS 57 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.50 2k2dA8 LYS 57 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2k2dA8 LYS 57 HE2 0.00 0.06 -0.05 -0.04 2.99 2.97 2k2dA8 LYS 57 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 2k2dA8 CYS 58 H 0.04 0.47 0.15 -0.55 8.50 8.62 2k2dA8 CYS 58 HA 0.02 0.07 0.63 -0.75 4.58 4.55 2k2dA8 CYS 58 HB2 0.02 0.10 0.11 -0.04 2.97 3.16 2k2dA8 CYS 58 HB3 0.02 0.19 0.28 -0.04 2.97 3.41 2k2dA8 LYS 59 H 0.01 0.22 0.12 -0.55 8.42 8.22 2k2dA8 LYS 59 HA -0.00 0.13 0.35 -0.75 4.32 4.05 2k2dA8 LYS 59 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 2k2dA8 LYS 59 HB3 -0.00 0.05 0.17 -0.04 1.79 1.96 2k2dA8 LYS 59 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 2k2dA8 LYS 59 HG3 -0.00 0.08 0.03 -0.04 1.46 1.53 2k2dA8 LYS 59 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 2k2dA8 LYS 59 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 2k2dA8 LYS 59 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 2k2dA8 LYS 59 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2k2dA8 ILE 60 H 0.00 -0.06 -0.70 -0.55 8.25 6.95 2k2dA8 ILE 60 HA 0.00 0.25 0.77 -0.75 4.18 4.45 2k2dA8 ILE 60 HB 0.00 -0.06 -0.04 -0.04 1.89 1.74 2k2dA8 ILE 60 HG12 0.00 0.09 -0.12 -0.04 1.49 1.43 2k2dA8 ILE 60 HG13 0.00 -0.20 -0.17 -0.04 1.21 0.80 2k2dA8 ILE 60 HG23 -0.00 0.03 -0.01 -0.04 0.93 0.90 2k2dA8 ILE 60 HD13 0.00 0.09 -0.23 -0.04 0.88 0.70 2k2dA8 CYS 61 H 0.00 -0.06 0.01 -0.55 8.50 7.90 2k2dA8 CYS 61 HA -0.00 0.29 0.83 -0.75 4.58 4.94 2k2dA8 CYS 61 HB2 -0.01 0.06 0.09 -0.04 2.97 3.07 2k2dA8 CYS 61 HB3 -0.01 0.06 -0.19 -0.04 2.97 2.79 2k2dA8 GLU 62 H 0.00 0.20 0.22 -0.55 8.60 8.47 2k2dA8 GLU 62 HA 0.01 0.08 0.25 -0.75 4.29 3.89 2k2dA8 GLU 62 HB2 0.01 0.23 0.09 -0.04 2.09 2.37 2k2dA8 GLU 62 HB3 0.02 -0.03 0.19 -0.04 1.99 2.13 2k2dA8 GLU 62 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 2k2dA8 GLU 62 HG3 0.00 -0.04 -0.31 -0.04 2.34 1.95 2k2dA8 SER 63 H 0.00 -0.01 -0.14 -0.55 8.46 7.77 2k2dA8 SER 63 HA -0.01 0.26 0.90 -0.75 4.49 4.89 2k2dA8 SER 63 HB2 -0.06 0.16 -0.05 -0.04 3.95 3.96 2k2dA8 SER 63 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.82 2k2dA8 TYR 64 H -0.23 0.22 0.13 -0.55 8.29 7.86 2k2dA8 TYR 64 HA 0.01 0.35 0.73 -0.75 4.56 4.90 2k2dA8 TYR 64 HB2 0.01 -0.06 0.07 -0.04 3.06 3.04 2k2dA8 TYR 64 HB3 0.01 0.07 -0.22 -0.04 2.98 2.80 2k2dA8 TYR 64 HD2 0.01 0.00 -0.03 -0.04 7.15 7.09 2k2dA8 TYR 64 HE2 0.00 0.02 -0.00 -0.04 6.85 6.82 2k2dA8 ASN 65 H -0.22 -0.01 -0.27 -0.55 8.53 7.49 2k2dA8 ASN 65 HA -0.08 0.17 0.63 -0.75 4.76 4.73 2k2dA8 ASN 65 HB2 -0.24 0.03 0.10 -0.04 2.88 2.73 2k2dA8 ASN 65 HB3 -0.11 -0.10 0.20 -0.04 2.79 2.73 2k2dA8 ASN 65 HD21 -0.11 0.00 0.02 -0.04 7.03 6.90 2k2dA8 ASN 65 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.68 2k2dA8 THR 66 H 0.03 0.43 0.27 -0.55 8.28 8.47 2k2dA8 THR 66 HA 0.01 -0.00 0.73 -0.75 4.39 4.38 2k2dA8 THR 66 HB 0.04 -0.04 -0.30 -0.04 4.32 3.98 2k2dA8 THR 66 HG23 0.02 -0.03 -0.41 -0.04 1.22 0.77 2k2dA8 ALA 67 H 0.02 0.69 0.16 -0.55 8.40 8.72 2k2dA8 ALA 67 HA 0.03 0.15 0.76 -0.75 4.34 4.53 2k2dA8 ALA 67 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2k2dA8 GLN 68 H 0.04 0.16 0.08 -0.55 8.47 8.21 2k2dA8 GLN 68 HA 0.04 0.02 0.60 -0.75 4.36 4.27 2k2dA8 GLN 68 HB2 0.06 -0.02 0.08 -0.04 2.15 2.23 2k2dA8 GLN 68 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 2k2dA8 GLN 68 HG2 0.02 0.15 -0.17 -0.04 2.40 2.37 2k2dA8 GLN 68 HG3 0.05 0.00 0.01 -0.04 2.39 2.40 2k2dA8 GLN 68 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2k2dA8 GLN 68 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 2k2dA8 ALA 69 H 0.03 0.37 0.43 -0.55 8.40 8.67 2k2dA8 ALA 69 HA 0.01 0.09 0.42 -0.75 4.34 4.11 2k2dA8 ALA 69 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 2k2dA8 GLY 70 H 0.01 0.16 0.12 -0.55 8.43 8.17 2k2dA8 GLY 70 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 2k2dA8 GLY 70 HA3 0.00 0.15 0.95 -0.51 4.01 4.60 2k2dA8 GLY 71 H 0.00 0.17 0.11 -0.55 8.43 8.17 2k2dA8 GLY 71 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 2k2dA8 GLY 71 HA3 0.00 0.13 0.69 -0.51 4.01 4.33 2k2dA8 ARG 72 H -0.00 0.21 0.07 -0.55 8.46 8.19 2k2dA8 ARG 72 HA -0.00 0.18 0.90 -0.75 4.34 4.66 2k2dA8 ARG 72 HB2 -0.00 0.01 -0.11 -0.04 1.90 1.75 2k2dA8 ARG 72 HB3 -0.00 0.01 0.17 -0.04 1.80 1.93 2k2dA8 ARG 72 HG2 -0.00 0.00 -0.02 -0.04 1.67 1.61 2k2dA8 ARG 72 HG3 -0.00 -0.05 -0.15 -0.04 1.67 1.43 2k2dA8 ARG 72 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 2k2dA8 ARG 72 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2k2dA8 ARG 73 H -0.00 0.25 -0.11 -0.55 8.46 8.05 2k2dA8 ARG 73 HA 0.00 0.19 0.88 -0.75 4.34 4.66 2k2dA8 ARG 73 HB2 0.00 0.02 -0.04 -0.04 1.90 1.83 2k2dA8 ARG 73 HB3 0.00 -0.01 0.15 -0.04 1.80 1.90 2k2dA8 ARG 73 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 2k2dA8 ARG 73 HG3 0.00 -0.00 -0.00 -0.04 1.67 1.62 2k2dA8 ARG 73 HD2 0.00 0.02 -0.33 -0.04 3.22 2.86 2k2dA8 ARG 73 HD3 0.00 0.00 -0.09 -0.04 3.22 3.09 2k2dA8 ILE 74 H -0.00 0.29 0.01 -0.55 8.25 7.99 2k2dA8 ILE 74 HA -0.00 0.19 0.72 -0.75 4.18 4.34 2k2dA8 ILE 74 HB -0.00 0.01 -0.08 -0.04 1.89 1.78 2k2dA8 ILE 74 HG12 -0.00 -0.03 -0.13 -0.04 1.49 1.29 2k2dA8 ILE 74 HG13 -0.00 -0.04 -0.08 -0.04 1.21 1.05 2k2dA8 ILE 74 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 2k2dA8 ILE 74 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 2k2dA8 SER 75 H -0.00 0.19 0.02 -0.55 8.46 8.13 2k2dA8 SER 75 HA -0.00 0.19 0.80 -0.75 4.49 4.73 2k2dA8 SER 75 HB2 -0.00 0.00 0.20 -0.04 3.95 4.11 2k2dA8 SER 75 HB3 -0.00 0.04 0.10 -0.04 3.93 4.02 2k2dA8 LEU 76 H -0.00 0.39 -0.23 -0.55 8.37 7.98 2k2dA8 LEU 76 HA -0.00 0.12 0.73 -0.75 4.35 4.45 2k2dA8 LEU 76 HB2 -0.00 -0.03 -0.05 -0.04 1.64 1.52 2k2dA8 LEU 76 HB3 -0.00 0.04 0.15 -0.04 1.64 1.78 2k2dA8 LEU 76 HG -0.00 -0.01 -0.15 -0.04 1.64 1.44 2k2dA8 LEU 76 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2k2dA8 LEU 76 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.83 2k2dA8 ASP 77 H -0.00 0.36 -0.09 -0.55 8.40 8.12 2k2dA8 ASP 77 HA -0.00 0.07 0.47 -0.75 4.63 4.42 2k2dA8 ASP 77 HB2 -0.00 0.09 -0.23 -0.04 2.71 2.53 2k2dA8 ASP 77 HB3 -0.00 -0.00 0.03 -0.04 2.70 2.68 2k2dA8 GLN 78 H -0.00 0.23 -0.02 -0.55 8.47 8.13 2k2dA8 GLN 78 HA -0.00 0.15 0.98 -0.75 4.36 4.74 2k2dA8 GLN 78 HB2 -0.00 0.06 0.04 -0.04 2.15 2.20 2k2dA8 GLN 78 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.99 2k2dA8 GLN 78 HG2 -0.00 -0.08 0.00 -0.04 2.40 2.28 2k2dA8 GLN 78 HG3 -0.00 0.04 0.13 -0.04 2.39 2.52 2k2dA8 GLN 78 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2k2dA8 GLN 78 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 2k2dA8 GLN 79 H -0.00 0.16 -0.03 -0.55 8.47 8.05 2k2dA8 GLN 79 HA -0.00 0.24 0.63 -0.75 4.36 4.48 2k2dA8 GLN 79 HB2 -0.00 0.03 0.03 -0.04 2.15 2.17 2k2dA8 GLN 79 HB3 -0.00 0.07 -0.10 -0.04 2.02 1.94 2k2dA8 GLN 79 HG2 -0.00 -0.07 -0.25 -0.04 2.40 2.04 2k2dA8 GLN 79 HG3 -0.00 0.03 -0.03 -0.04 2.39 2.35 2k2dA8 GLN 79 HE21 -0.00 -0.01 -0.09 -0.04 6.97 6.83 2k2dA8 GLN 79 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62