============================================================================= 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 5.318 8.538 -1.330 -99.200 -91.000 HIS 20 0.900 6.284 7.006 7.110 -99.200 -91.000 TYR 32 0.840 6.384 -1.600 6.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2dA1 ASN 33 H 0.03 0.10 0.05 -0.55 8.53 8.16 2k2dA1 ASN 33 HA 0.02 -0.01 0.17 -0.75 4.76 4.19 2k2dA1 ASN 33 HB2 0.02 0.01 0.04 -0.04 2.88 2.91 2k2dA1 ASN 33 HB3 0.03 -0.06 0.04 -0.04 2.79 2.76 2k2dA1 ASN 33 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 2k2dA1 ASN 33 HD22 0.01 0.01 -0.00 -0.04 7.74 7.71 2k2dA1 MET 34 H 0.05 0.08 0.05 -0.55 8.47 8.10 2k2dA1 MET 34 HA 0.03 0.19 0.85 -0.75 4.52 4.83 2k2dA1 MET 34 HB2 0.05 0.02 0.10 -0.04 2.15 2.28 2k2dA1 MET 34 HB3 0.10 -0.03 0.25 -0.04 2.03 2.31 2k2dA1 MET 34 HG2 0.08 -0.08 -0.14 -0.04 2.63 2.46 2k2dA1 MET 34 HG3 0.01 0.07 -0.00 -0.04 2.56 2.59 2k2dA1 MET 34 HE3 -0.29 0.00 -0.03 -0.04 2.10 1.74 2k2dA1 THR 35 H 0.03 0.34 0.03 -0.55 8.28 8.13 2k2dA1 THR 35 HA 0.07 0.17 0.97 -0.75 4.39 4.84 2k2dA1 THR 35 HB 0.03 0.01 -0.19 -0.04 4.32 4.13 2k2dA1 THR 35 HG23 0.03 -0.01 -0.32 -0.04 1.22 0.88 2k2dA1 VAL 36 H 0.10 0.48 0.19 -0.55 8.24 8.46 2k2dA1 VAL 36 HA 0.03 0.17 0.88 -0.75 4.13 4.45 2k2dA1 VAL 36 HB 0.07 0.00 -0.02 -0.04 2.12 2.13 2k2dA1 VAL 36 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.75 2k2dA1 VAL 36 HG23 0.29 -0.01 -0.20 -0.04 0.95 0.99 2k2dA1 ASP 37 H 0.03 0.16 0.10 -0.55 8.40 8.15 2k2dA1 ASP 37 HA 0.03 0.22 0.96 -0.75 4.63 5.09 2k2dA1 ASP 37 HB2 0.02 0.05 -0.02 -0.04 2.71 2.71 2k2dA1 ASP 37 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 2k2dA1 ILE 38 H 0.03 0.65 0.31 -0.55 8.25 8.69 2k2dA1 ILE 38 HA 0.04 -0.15 1.13 -0.75 4.18 4.45 2k2dA1 ILE 38 HB 0.04 0.21 0.07 -0.04 1.89 2.17 2k2dA1 ILE 38 HG12 0.04 0.11 0.12 -0.04 1.49 1.71 2k2dA1 ILE 38 HG13 0.02 -0.16 0.09 -0.04 1.21 1.12 2k2dA1 ILE 38 HG23 0.09 -0.01 -0.18 -0.04 0.93 0.79 2k2dA1 ILE 38 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2k2dA1 LEU 39 H 0.03 0.43 0.06 -0.55 8.37 8.34 2k2dA1 LEU 39 HA 0.01 0.16 0.77 -0.75 4.35 4.54 2k2dA1 LEU 39 HB2 0.02 -0.05 -0.22 -0.04 1.64 1.34 2k2dA1 LEU 39 HB3 0.01 0.07 -0.24 -0.04 1.64 1.44 2k2dA1 LEU 39 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 2k2dA1 LEU 39 HD13 0.01 0.02 -0.08 -0.04 0.93 0.83 2k2dA1 LEU 39 HD23 0.00 0.02 -0.28 -0.04 0.89 0.59 2k2dA1 CYS 40 H 0.00 0.24 -0.00 -0.55 8.50 8.20 2k2dA1 CYS 40 HA 0.01 0.19 0.80 -0.75 4.58 4.82 2k2dA1 CYS 40 HB2 -0.01 0.34 0.17 -0.04 2.97 3.44 2k2dA1 CYS 40 HB3 -0.00 -0.30 0.07 -0.04 2.97 2.70 2k2dA1 ASN 41 H 0.01 0.52 0.33 -0.55 8.53 8.84 2k2dA1 ASN 41 HA 0.01 0.20 0.65 -0.75 4.76 4.87 2k2dA1 ASN 41 HB2 0.01 0.04 0.03 -0.04 2.88 2.92 2k2dA1 ASN 41 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 2k2dA1 ASN 41 HD21 0.02 0.02 -0.08 -0.04 7.03 6.94 2k2dA1 ASN 41 HD22 0.02 0.02 -0.14 -0.04 7.74 7.59 2k2dA1 ASP 42 H 0.00 0.01 0.10 -0.55 8.40 7.97 2k2dA1 ASP 42 HA 0.00 0.29 0.78 -0.75 4.63 4.94 2k2dA1 ASP 42 HB2 0.00 0.08 0.04 -0.04 2.71 2.80 2k2dA1 ASP 42 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 2k2dA1 CYS 43 H -0.01 -0.05 0.04 -0.55 8.50 7.93 2k2dA1 CYS 43 HA -0.00 0.34 0.84 -0.75 4.58 5.00 2k2dA1 CYS 43 HB2 -0.01 0.10 0.08 -0.04 2.97 3.10 2k2dA1 CYS 43 HB3 -0.01 0.01 -0.04 -0.04 2.97 2.89 2k2dA1 ASN 44 H -0.00 -0.05 -0.44 -0.55 8.53 7.49 2k2dA1 ASN 44 HA 0.00 0.30 0.22 -0.75 4.76 4.52 2k2dA1 ASN 44 HB2 -0.00 0.13 -0.29 -0.04 2.88 2.68 2k2dA1 ASN 44 HB3 0.00 -0.02 0.15 -0.04 2.79 2.88 2k2dA1 ASN 44 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 2k2dA1 ASN 44 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 2k2dA1 GLY 45 H -0.00 -0.06 -0.26 -0.55 8.43 7.56 2k2dA1 GLY 45 HA2 -0.00 0.25 0.97 -0.51 4.01 4.72 2k2dA1 GLY 45 HA3 -0.01 0.05 0.21 -0.51 4.01 3.76 2k2dA1 ARG 46 H -0.00 0.21 0.18 -0.55 8.46 8.29 2k2dA1 ARG 46 HA 0.00 0.27 1.11 -0.75 4.34 4.97 2k2dA1 ARG 46 HB2 0.01 0.03 -0.08 -0.04 1.90 1.81 2k2dA1 ARG 46 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.65 2k2dA1 ARG 46 HG2 0.00 -0.00 0.08 -0.04 1.67 1.71 2k2dA1 ARG 46 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.55 2k2dA1 ARG 46 HD2 0.01 -0.03 -0.13 -0.04 3.22 3.02 2k2dA1 ARG 46 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 2k2dA1 SER 47 H 0.01 0.68 0.33 -0.55 8.46 8.93 2k2dA1 SER 47 HA -0.00 0.16 0.89 -0.75 4.49 4.78 2k2dA1 SER 47 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 2k2dA1 SER 47 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.93 2k2dA1 THR 48 H 0.01 0.19 0.09 -0.55 8.28 8.02 2k2dA1 THR 48 HA 0.02 0.16 0.99 -0.75 4.39 4.81 2k2dA1 THR 48 HB 0.01 0.01 0.14 -0.04 4.32 4.44 2k2dA1 THR 48 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 2k2dA1 VAL 49 H 0.04 0.53 0.29 -0.55 8.24 8.55 2k2dA1 VAL 49 HA 0.01 0.15 0.81 -0.75 4.13 4.35 2k2dA1 VAL 49 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 2k2dA1 VAL 49 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.74 2k2dA1 VAL 49 HG23 0.04 0.04 -0.06 -0.04 0.95 0.93 2k2dA1 GLN 50 H 0.02 0.09 0.14 -0.55 8.47 8.18 2k2dA1 GLN 50 HA 0.08 0.24 0.94 -0.75 4.36 4.87 2k2dA1 GLN 50 HB2 0.08 0.07 0.10 -0.04 2.15 2.36 2k2dA1 GLN 50 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 2k2dA1 GLN 50 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.35 2k2dA1 GLN 50 HG3 0.05 -0.04 -0.37 -0.04 2.39 1.99 2k2dA1 GLN 50 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 2k2dA1 GLN 50 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2k2dA1 PHE 51 H 0.21 0.53 0.23 -0.55 8.34 8.76 2k2dA1 PHE 51 HA 0.06 0.08 0.69 -0.75 4.62 4.70 2k2dA1 PHE 51 HB2 0.03 0.00 0.01 -0.04 3.15 3.15 2k2dA1 PHE 51 HB3 0.03 -0.00 0.15 -0.04 3.06 3.20 2k2dA1 PHE 51 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.18 2k2dA1 PHE 51 HE2 0.01 0.01 -0.07 -0.04 7.38 7.28 2k2dA1 PHE 51 HZ 0.00 0.02 -0.06 -0.04 7.32 7.24 2k2dA1 HIS 52 H -0.21 0.27 0.06 -0.55 8.41 8.00 2k2dA1 HIS 52 HA -0.18 0.14 0.88 -0.75 4.63 4.72 2k2dA1 HIS 52 HB2 -0.05 0.04 -0.19 -0.04 3.26 3.02 2k2dA1 HIS 52 HB3 -0.08 0.06 -0.19 -0.04 3.20 2.94 2k2dA1 HIS 52 HD2 -0.03 0.04 -0.00 -0.04 6.97 6.93 2k2dA1 HIS 52 HE1 -0.02 0.05 -0.08 -0.04 7.75 7.65 2k2dA1 ILE 53 H -0.41 0.23 0.07 -0.55 8.25 7.59 2k2dA1 ILE 53 HA -0.40 0.11 0.35 -0.75 4.18 3.49 2k2dA1 ILE 53 HB -0.20 0.01 0.06 -0.04 1.89 1.72 2k2dA1 ILE 53 HG12 -0.06 0.03 -0.03 -0.04 1.49 1.39 2k2dA1 ILE 53 HG13 -0.22 -0.03 0.02 -0.04 1.21 0.93 2k2dA1 ILE 53 HG23 -0.07 0.02 -0.00 -0.04 0.93 0.83 2k2dA1 ILE 53 HD13 0.04 0.01 0.01 -0.04 0.88 0.90 2k2dA1 LEU 54 H -0.58 0.03 -0.18 -0.55 8.37 7.09 2k2dA1 LEU 54 HA -0.17 0.14 0.47 -0.75 4.35 4.04 2k2dA1 LEU 54 HB2 -0.36 0.01 -0.01 -0.04 1.64 1.24 2k2dA1 LEU 54 HB3 -0.11 0.04 0.12 -0.04 1.64 1.65 2k2dA1 LEU 54 HG -0.30 -0.09 0.01 -0.04 1.64 1.22 2k2dA1 LEU 54 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 2k2dA1 LEU 54 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.70 2k2dA1 GLY 55 H -0.10 0.17 -0.79 -0.55 8.43 7.17 2k2dA1 GLY 55 HA2 0.03 0.00 0.25 -0.51 4.01 3.78 2k2dA1 GLY 55 HA3 -0.09 0.19 0.82 -0.51 4.01 4.41 2k2dA1 MET 56 H 0.16 0.20 0.10 -0.55 8.47 8.39 2k2dA1 MET 56 HA 0.10 0.12 0.91 -0.75 4.52 4.90 2k2dA1 MET 56 HB2 0.06 -0.00 0.16 -0.04 2.15 2.34 2k2dA1 MET 56 HB3 0.04 0.03 -0.00 -0.04 2.03 2.06 2k2dA1 MET 56 HG2 0.04 0.20 0.13 -0.04 2.63 2.96 2k2dA1 MET 56 HG3 -0.03 0.16 0.05 -0.04 2.56 2.69 2k2dA1 MET 56 HE3 0.04 0.02 -0.03 -0.04 2.10 2.08 2k2dA1 LYS 57 H 0.02 0.19 0.04 -0.55 8.42 8.12 2k2dA1 LYS 57 HA -0.56 0.09 0.33 -0.75 4.32 3.43 2k2dA1 LYS 57 HB2 -0.17 0.05 -0.07 -0.04 1.87 1.65 2k2dA1 LYS 57 HB3 -0.10 -0.02 0.03 -0.04 1.79 1.66 2k2dA1 LYS 57 HG2 -0.18 -0.03 -0.56 -0.04 1.46 0.66 2k2dA1 LYS 57 HG3 -0.44 0.01 -0.21 -0.04 1.46 0.79 2k2dA1 LYS 57 HD2 -0.07 -0.02 -0.10 -0.04 1.69 1.46 2k2dA1 LYS 57 HD3 -0.10 0.00 -0.12 -0.04 1.68 1.43 2k2dA1 LYS 57 HE2 -0.13 0.04 -0.09 -0.04 2.99 2.77 2k2dA1 LYS 57 HE3 0.04 -0.00 -0.07 -0.04 2.99 2.92 2k2dA1 CYS 58 H -0.24 0.49 0.18 -0.55 8.50 8.39 2k2dA1 CYS 58 HA -0.06 0.10 0.70 -0.75 4.58 4.56 2k2dA1 CYS 58 HB2 -0.06 0.15 0.10 -0.04 2.97 3.12 2k2dA1 CYS 58 HB3 -0.11 -0.06 0.26 -0.04 2.97 3.03 2k2dA1 LYS 59 H -0.05 0.25 0.12 -0.55 8.42 8.19 2k2dA1 LYS 59 HA -0.06 0.13 0.27 -0.75 4.32 3.90 2k2dA1 LYS 59 HB2 -0.03 0.01 0.02 -0.04 1.87 1.83 2k2dA1 LYS 59 HB3 -0.03 0.05 0.10 -0.04 1.79 1.87 2k2dA1 LYS 59 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 2k2dA1 LYS 59 HG3 -0.04 0.07 0.05 -0.04 1.46 1.49 2k2dA1 LYS 59 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2k2dA1 LYS 59 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2k2dA1 LYS 59 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2k2dA1 LYS 59 HE3 -0.02 0.03 0.00 -0.04 2.99 2.95 2k2dA1 ILE 60 H -0.04 -0.06 -0.54 -0.55 8.25 7.05 2k2dA1 ILE 60 HA -0.02 0.22 0.55 -0.75 4.18 4.17 2k2dA1 ILE 60 HB -0.02 -0.07 -0.04 -0.04 1.89 1.72 2k2dA1 ILE 60 HG12 -0.02 0.10 -0.10 -0.04 1.49 1.43 2k2dA1 ILE 60 HG13 -0.03 -0.18 -0.09 -0.04 1.21 0.87 2k2dA1 ILE 60 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.89 2k2dA1 ILE 60 HD13 -0.01 0.04 -0.19 -0.04 0.88 0.67 2k2dA1 CYS 61 H -0.05 -0.04 -0.09 -0.55 8.50 7.77 2k2dA1 CYS 61 HA -0.03 0.29 0.83 -0.75 4.58 4.92 2k2dA1 CYS 61 HB2 -0.02 0.07 0.10 -0.04 2.97 3.07 2k2dA1 CYS 61 HB3 -0.02 0.05 -0.24 -0.04 2.97 2.72 2k2dA1 GLU 62 H -0.08 0.19 0.09 -0.55 8.60 8.26 2k2dA1 GLU 62 HA -0.14 0.09 0.27 -0.75 4.29 3.75 2k2dA1 GLU 62 HB2 -0.04 0.21 -0.12 -0.04 2.09 2.10 2k2dA1 GLU 62 HB3 -0.05 -0.03 0.19 -0.04 1.99 2.07 2k2dA1 GLU 62 HG2 -0.04 -0.02 -0.22 -0.04 2.34 2.02 2k2dA1 GLU 62 HG3 -0.03 0.02 -0.08 -0.04 2.34 2.21 2k2dA1 SER 63 H -0.12 -0.02 -0.16 -0.55 8.46 7.62 2k2dA1 SER 63 HA -0.06 0.25 0.87 -0.75 4.49 4.80 2k2dA1 SER 63 HB2 -0.02 0.18 -0.05 -0.04 3.95 4.02 2k2dA1 SER 63 HB3 -0.04 -0.08 0.05 -0.04 3.93 3.82 2k2dA1 TYR 64 H 0.13 0.22 0.17 -0.55 8.29 8.26 2k2dA1 TYR 64 HA 0.00 0.29 0.79 -0.75 4.56 4.88 2k2dA1 TYR 64 HB2 -0.00 0.02 0.07 -0.04 3.06 3.11 2k2dA1 TYR 64 HB3 -0.00 0.01 0.14 -0.04 2.98 3.08 2k2dA1 TYR 64 HD2 0.00 -0.04 -0.16 -0.04 7.15 6.91 2k2dA1 TYR 64 HE2 0.01 0.05 -0.22 -0.04 6.85 6.65 2k2dA1 ASN 65 H 0.05 -0.02 -0.15 -0.55 8.53 7.87 2k2dA1 ASN 65 HA 0.05 0.18 0.66 -0.75 4.76 4.89 2k2dA1 ASN 65 HB2 0.04 0.04 0.12 -0.04 2.88 3.04 2k2dA1 ASN 65 HB3 0.02 -0.10 0.21 -0.04 2.79 2.88 2k2dA1 ASN 65 HD21 0.02 -0.03 0.01 -0.04 7.03 6.98 2k2dA1 ASN 65 HD22 0.02 0.08 -0.04 -0.04 7.74 7.75 2k2dA1 THR 66 H 0.05 0.45 0.29 -0.55 8.28 8.53 2k2dA1 THR 66 HA 0.02 -0.03 0.96 -0.75 4.39 4.59 2k2dA1 THR 66 HB 0.03 0.15 -0.01 -0.04 4.32 4.44 2k2dA1 THR 66 HG23 0.00 -0.05 -0.30 -0.04 1.22 0.83 2k2dA1 ALA 67 H 0.03 0.61 0.27 -0.55 8.40 8.75 2k2dA1 ALA 67 HA 0.04 0.20 0.83 -0.75 4.34 4.65 2k2dA1 ALA 67 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2k2dA1 GLN 68 H 0.04 0.19 0.15 -0.55 8.47 8.30 2k2dA1 GLN 68 HA 0.05 0.15 1.11 -0.75 4.36 4.91 2k2dA1 GLN 68 HB2 0.06 0.04 0.05 -0.04 2.15 2.26 2k2dA1 GLN 68 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2k2dA1 GLN 68 HG2 0.02 -0.33 0.00 -0.04 2.40 2.05 2k2dA1 GLN 68 HG3 0.06 0.06 0.03 -0.04 2.39 2.50 2k2dA1 GLN 68 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.88 2k2dA1 GLN 68 HE22 -0.06 0.04 -0.01 -0.04 7.69 7.62 2k2dA1 ALA 69 H 0.03 0.46 0.32 -0.55 8.40 8.66 2k2dA1 ALA 69 HA 0.01 0.16 0.58 -0.75 4.34 4.34 2k2dA1 ALA 69 HB3 0.01 -0.00 -0.25 -0.04 1.41 1.14 2k2dA1 GLY 70 H 0.02 0.15 -0.14 -0.55 8.43 7.91 2k2dA1 GLY 70 HA2 0.00 0.19 0.64 -0.51 4.01 4.33 2k2dA1 GLY 70 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 2k2dA1 GLY 71 H 0.01 0.23 -0.86 -0.55 8.43 7.26 2k2dA1 GLY 71 HA2 0.00 -0.00 0.48 -0.51 4.01 3.98 2k2dA1 GLY 71 HA3 0.00 0.05 0.21 -0.51 4.01 3.77 2k2dA1 ARG 72 H -0.00 0.09 0.17 -0.55 8.46 8.16 2k2dA1 ARG 72 HA -0.00 0.05 0.30 -0.75 4.34 3.94 2k2dA1 ARG 72 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.87 2k2dA1 ARG 72 HB3 -0.01 0.04 0.01 -0.04 1.80 1.80 2k2dA1 ARG 72 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 2k2dA1 ARG 72 HG3 -0.01 0.02 0.15 -0.04 1.67 1.79 2k2dA1 ARG 72 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 2k2dA1 ARG 72 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 2k2dA1 ARG 73 H -0.00 0.12 0.16 -0.55 8.46 8.18 2k2dA1 ARG 73 HA -0.00 0.10 0.68 -0.75 4.34 4.37 2k2dA1 ARG 73 HB2 -0.00 0.04 0.09 -0.04 1.90 1.99 2k2dA1 ARG 73 HB3 -0.00 -0.03 0.14 -0.04 1.80 1.86 2k2dA1 ARG 73 HG2 -0.00 0.03 -0.33 -0.04 1.67 1.33 2k2dA1 ARG 73 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 2k2dA1 ARG 73 HD2 0.00 0.01 -0.02 -0.04 3.22 3.16 2k2dA1 ARG 73 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 2k2dA1 ILE 74 H -0.00 0.23 0.19 -0.55 8.25 8.11 2k2dA1 ILE 74 HA -0.00 0.17 0.89 -0.75 4.18 4.48 2k2dA1 ILE 74 HB -0.00 0.02 -0.08 -0.04 1.89 1.79 2k2dA1 ILE 74 HG12 -0.00 0.06 -0.28 -0.04 1.49 1.23 2k2dA1 ILE 74 HG13 -0.00 -0.03 0.06 -0.04 1.21 1.19 2k2dA1 ILE 74 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.88 2k2dA1 ILE 74 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 2k2dA1 SER 75 H -0.00 0.16 0.09 -0.55 8.46 8.16 2k2dA1 SER 75 HA -0.00 0.12 0.74 -0.75 4.49 4.60 2k2dA1 SER 75 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2k2dA1 SER 75 HB3 -0.00 -0.00 0.17 -0.04 3.93 4.05 2k2dA1 LEU 76 H -0.00 0.32 0.17 -0.55 8.37 8.32 2k2dA1 LEU 76 HA -0.00 0.09 0.51 -0.75 4.35 4.20 2k2dA1 LEU 76 HB2 -0.00 0.02 0.01 -0.04 1.64 1.62 2k2dA1 LEU 76 HB3 -0.00 0.05 -0.18 -0.04 1.64 1.47 2k2dA1 LEU 76 HG 0.00 -0.03 -0.17 -0.04 1.64 1.41 2k2dA1 LEU 76 HD13 0.00 0.00 -0.10 -0.04 0.93 0.80 2k2dA1 LEU 76 HD23 0.00 0.01 -0.07 -0.04 0.89 0.78 2k2dA1 ASP 77 H -0.00 0.17 0.07 -0.55 8.40 8.10 2k2dA1 ASP 77 HA 0.00 0.12 0.74 -0.75 4.63 4.73 2k2dA1 ASP 77 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 2k2dA1 ASP 77 HB3 0.00 0.00 0.16 -0.04 2.70 2.82 2k2dA1 GLN 78 H 0.00 0.27 0.17 -0.55 8.47 8.36 2k2dA1 GLN 78 HA 0.00 0.16 0.92 -0.75 4.36 4.69 2k2dA1 GLN 78 HB2 0.00 0.00 -0.02 -0.04 2.15 2.09 2k2dA1 GLN 78 HB3 0.00 0.03 -0.17 -0.04 2.02 1.84 2k2dA1 GLN 78 HG2 0.00 0.09 0.06 -0.04 2.40 2.51 2k2dA1 GLN 78 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 2k2dA1 GLN 78 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 2k2dA1 GLN 78 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.59 2k2dA1 GLN 79 H 0.00 0.23 0.02 -0.55 8.47 8.18 2k2dA1 GLN 79 HA 0.00 0.28 0.79 -0.75 4.36 4.68 2k2dA1 GLN 79 HB2 0.00 0.00 -0.08 -0.04 2.15 2.03 2k2dA1 GLN 79 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2k2dA1 GLN 79 HG2 0.00 0.00 0.04 -0.04 2.40 2.41 2k2dA1 GLN 79 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 2k2dA1 GLN 79 HE21 0.00 0.01 -0.02 -0.04 6.97 6.91 2k2dA1 GLN 79 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64