============================================================================= 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 6.177 8.982 0.497 -99.200 -91.000 HIS 20 0.900 6.425 5.436 8.512 -99.200 -91.000 TYR 32 0.840 6.175 -2.131 6.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2dA12 ASN 33 H 0.04 0.07 0.05 -0.55 8.53 8.14 2k2dA12 ASN 33 HA 0.03 -0.01 0.21 -0.75 4.76 4.23 2k2dA12 ASN 33 HB2 0.05 0.00 0.06 -0.04 2.88 2.95 2k2dA12 ASN 33 HB3 0.07 -0.08 0.11 -0.04 2.79 2.85 2k2dA12 ASN 33 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.01 2k2dA12 ASN 33 HD22 0.10 0.01 -0.00 -0.04 7.74 7.81 2k2dA12 MET 34 H 0.07 0.12 0.08 -0.55 8.47 8.20 2k2dA12 MET 34 HA 0.02 0.13 0.59 -0.75 4.52 4.51 2k2dA12 MET 34 HB2 0.01 0.10 -0.14 -0.04 2.15 2.08 2k2dA12 MET 34 HB3 0.05 -0.07 0.07 -0.04 2.03 2.04 2k2dA12 MET 34 HG2 -0.01 0.00 -0.26 -0.04 2.63 2.32 2k2dA12 MET 34 HG3 -0.02 0.05 0.05 -0.04 2.56 2.60 2k2dA12 MET 34 HE3 -0.33 -0.02 -0.06 -0.04 2.10 1.66 2k2dA12 THR 35 H 0.03 0.21 0.09 -0.55 8.28 8.06 2k2dA12 THR 35 HA 0.07 0.24 1.04 -0.75 4.39 4.99 2k2dA12 THR 35 HB 0.03 0.03 -0.18 -0.04 4.32 4.16 2k2dA12 THR 35 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 2k2dA12 VAL 36 H 0.08 0.60 0.29 -0.55 8.24 8.66 2k2dA12 VAL 36 HA 0.03 0.16 0.86 -0.75 4.13 4.42 2k2dA12 VAL 36 HB 0.04 0.02 -0.01 -0.04 2.12 2.14 2k2dA12 VAL 36 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2k2dA12 VAL 36 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 2k2dA12 ASP 37 H 0.02 0.18 0.14 -0.55 8.40 8.19 2k2dA12 ASP 37 HA 0.03 0.23 0.84 -0.75 4.63 4.97 2k2dA12 ASP 37 HB2 0.02 0.04 0.03 -0.04 2.71 2.75 2k2dA12 ASP 37 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 2k2dA12 ILE 38 H 0.03 0.61 0.30 -0.55 8.25 8.64 2k2dA12 ILE 38 HA 0.03 0.28 1.08 -0.75 4.18 4.82 2k2dA12 ILE 38 HB 0.04 -0.01 -0.12 -0.04 1.89 1.77 2k2dA12 ILE 38 HG12 0.05 0.12 0.04 -0.04 1.49 1.66 2k2dA12 ILE 38 HG13 0.02 -0.13 0.20 -0.04 1.21 1.26 2k2dA12 ILE 38 HG23 0.08 0.00 -0.27 -0.04 0.93 0.70 2k2dA12 ILE 38 HD13 0.04 -0.02 -0.32 -0.04 0.88 0.55 2k2dA12 LEU 39 H 0.02 0.68 0.20 -0.55 8.37 8.72 2k2dA12 LEU 39 HA 0.01 0.22 0.79 -0.75 4.35 4.62 2k2dA12 LEU 39 HB2 0.01 -0.08 -0.16 -0.04 1.64 1.37 2k2dA12 LEU 39 HB3 0.01 0.05 -0.09 -0.04 1.64 1.57 2k2dA12 LEU 39 HG 0.00 -0.08 -0.39 -0.04 1.64 1.13 2k2dA12 LEU 39 HD13 0.00 0.00 -0.14 -0.04 0.93 0.76 2k2dA12 LEU 39 HD23 0.00 0.05 -0.30 -0.04 0.89 0.60 2k2dA12 CYS 40 H -0.00 0.46 0.17 -0.55 8.50 8.58 2k2dA12 CYS 40 HA 0.00 0.18 0.58 -0.75 4.58 4.58 2k2dA12 CYS 40 HB2 -0.01 -0.15 0.21 -0.04 2.97 2.97 2k2dA12 CYS 40 HB3 -0.01 -0.34 0.09 -0.04 2.97 2.66 2k2dA12 ASN 41 H 0.01 0.52 0.24 -0.55 8.53 8.75 2k2dA12 ASN 41 HA 0.01 0.17 0.61 -0.75 4.76 4.80 2k2dA12 ASN 41 HB2 0.01 -0.02 0.02 -0.04 2.88 2.85 2k2dA12 ASN 41 HB3 0.01 0.04 0.03 -0.04 2.79 2.83 2k2dA12 ASN 41 HD21 0.01 0.00 -0.04 -0.04 7.03 6.97 2k2dA12 ASN 41 HD22 0.01 0.03 -0.08 -0.04 7.74 7.67 2k2dA12 ASP 42 H -0.00 0.02 -0.01 -0.55 8.40 7.85 2k2dA12 ASP 42 HA -0.00 0.23 0.52 -0.75 4.63 4.63 2k2dA12 ASP 42 HB2 -0.01 0.08 -0.01 -0.04 2.71 2.74 2k2dA12 ASP 42 HB3 -0.00 0.05 0.05 -0.04 2.70 2.75 2k2dA12 CYS 43 H -0.01 -0.02 0.05 -0.55 8.50 7.97 2k2dA12 CYS 43 HA -0.01 0.26 0.49 -0.75 4.58 4.57 2k2dA12 CYS 43 HB2 -0.02 0.11 0.04 -0.04 2.97 3.06 2k2dA12 CYS 43 HB3 -0.02 -0.02 0.02 -0.04 2.97 2.91 2k2dA12 ASN 44 H -0.01 -0.02 -0.50 -0.55 8.53 7.46 2k2dA12 ASN 44 HA -0.00 0.25 0.18 -0.75 4.76 4.44 2k2dA12 ASN 44 HB2 -0.00 0.16 -0.08 -0.04 2.88 2.92 2k2dA12 ASN 44 HB3 -0.00 -0.05 0.16 -0.04 2.79 2.86 2k2dA12 ASN 44 HD21 -0.00 0.02 -0.45 -0.04 7.03 6.56 2k2dA12 ASN 44 HD22 -0.00 0.06 -0.14 -0.04 7.74 7.62 2k2dA12 GLY 45 H -0.01 -0.04 -0.09 -0.55 8.43 7.74 2k2dA12 GLY 45 HA2 -0.00 0.24 0.93 -0.51 4.01 4.66 2k2dA12 GLY 45 HA3 -0.01 0.04 0.17 -0.51 4.01 3.70 2k2dA12 ARG 46 H -0.00 0.21 0.17 -0.55 8.46 8.29 2k2dA12 ARG 46 HA 0.00 0.39 0.82 -0.75 4.34 4.79 2k2dA12 ARG 46 HB2 0.01 -0.04 -0.14 -0.04 1.90 1.68 2k2dA12 ARG 46 HB3 0.00 0.01 -0.10 -0.04 1.80 1.67 2k2dA12 ARG 46 HG2 0.00 0.02 0.09 -0.04 1.67 1.74 2k2dA12 ARG 46 HG3 0.00 -0.00 -0.12 -0.04 1.67 1.51 2k2dA12 ARG 46 HD2 0.00 -0.04 -0.10 -0.04 3.22 3.05 2k2dA12 ARG 46 HD3 0.00 0.03 -0.05 -0.04 3.22 3.16 2k2dA12 SER 47 H 0.01 0.45 0.25 -0.55 8.46 8.62 2k2dA12 SER 47 HA 0.00 0.14 0.73 -0.75 4.49 4.61 2k2dA12 SER 47 HB2 0.00 0.06 0.19 -0.04 3.95 4.16 2k2dA12 SER 47 HB3 -0.00 0.12 0.08 -0.04 3.93 4.09 2k2dA12 THR 48 H 0.01 0.19 0.10 -0.55 8.28 8.03 2k2dA12 THR 48 HA 0.02 0.09 0.69 -0.75 4.39 4.44 2k2dA12 THR 48 HB 0.01 0.03 0.14 -0.04 4.32 4.46 2k2dA12 THR 48 HG23 0.02 0.00 -0.20 -0.04 1.22 1.00 2k2dA12 VAL 49 H 0.04 0.63 0.32 -0.55 8.24 8.68 2k2dA12 VAL 49 HA 0.02 0.17 0.88 -0.75 4.13 4.45 2k2dA12 VAL 49 HB 0.03 -0.04 0.13 -0.04 2.12 2.19 2k2dA12 VAL 49 HG13 0.01 0.09 -0.25 -0.04 0.97 0.78 2k2dA12 VAL 49 HG23 0.06 0.02 -0.15 -0.04 0.95 0.84 2k2dA12 GLN 50 H 0.03 0.13 0.16 -0.55 8.47 8.25 2k2dA12 GLN 50 HA 0.09 0.22 0.86 -0.75 4.36 4.78 2k2dA12 GLN 50 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2k2dA12 GLN 50 HB3 0.08 0.03 0.04 -0.04 2.02 2.12 2k2dA12 GLN 50 HG2 0.04 0.00 -0.09 -0.04 2.40 2.31 2k2dA12 GLN 50 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.34 2k2dA12 GLN 50 HE21 0.04 -0.14 -0.02 -0.04 6.97 6.81 2k2dA12 GLN 50 HE22 0.03 0.04 -0.01 -0.04 7.69 7.70 2k2dA12 PHE 51 H 0.22 0.56 0.31 -0.55 8.34 8.88 2k2dA12 PHE 51 HA 0.06 0.02 0.52 -0.75 4.62 4.46 2k2dA12 PHE 51 HB2 0.03 0.01 0.07 -0.04 3.15 3.22 2k2dA12 PHE 51 HB3 0.03 -0.02 0.19 -0.04 3.06 3.21 2k2dA12 PHE 51 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.18 2k2dA12 PHE 51 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.27 2k2dA12 PHE 51 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 2k2dA12 HIS 52 H -0.11 0.19 0.15 -0.55 8.41 8.10 2k2dA12 HIS 52 HA -0.17 0.13 0.82 -0.75 4.63 4.66 2k2dA12 HIS 52 HB2 -0.05 0.05 -0.07 -0.04 3.26 3.15 2k2dA12 HIS 52 HB3 -0.09 0.17 -0.16 -0.04 3.20 3.08 2k2dA12 HIS 52 HD2 -0.05 0.01 0.01 -0.04 6.97 6.91 2k2dA12 HIS 52 HE1 -0.06 0.07 -0.04 -0.04 7.75 7.67 2k2dA12 ILE 53 H -0.42 0.20 0.11 -0.55 8.25 7.58 2k2dA12 ILE 53 HA -0.42 0.10 0.33 -0.75 4.18 3.44 2k2dA12 ILE 53 HB -0.27 -0.01 0.11 -0.04 1.89 1.67 2k2dA12 ILE 53 HG12 -0.17 -0.00 0.07 -0.04 1.49 1.35 2k2dA12 ILE 53 HG13 -0.08 0.03 0.03 -0.04 1.21 1.15 2k2dA12 ILE 53 HG23 -0.13 0.01 -0.03 -0.04 0.93 0.74 2k2dA12 ILE 53 HD13 -0.11 0.01 -0.06 -0.04 0.88 0.67 2k2dA12 LEU 54 H -0.92 0.05 -0.21 -0.55 8.37 6.75 2k2dA12 LEU 54 HA -0.24 0.17 0.55 -0.75 4.35 4.06 2k2dA12 LEU 54 HB2 -0.33 0.01 0.08 -0.04 1.64 1.36 2k2dA12 LEU 54 HB3 -0.16 0.04 0.17 -0.04 1.64 1.65 2k2dA12 LEU 54 HG -0.19 0.03 -0.08 -0.04 1.64 1.36 2k2dA12 LEU 54 HD13 -0.29 -0.03 0.01 -0.04 0.93 0.58 2k2dA12 LEU 54 HD23 -0.07 0.01 0.01 -0.04 0.89 0.80 2k2dA12 GLY 55 H -0.25 0.26 -0.86 -0.55 8.43 7.04 2k2dA12 GLY 55 HA2 -0.10 -0.03 0.33 -0.51 4.01 3.70 2k2dA12 GLY 55 HA3 -0.42 0.17 0.65 -0.51 4.01 3.90 2k2dA12 MET 56 H 0.11 0.14 0.12 -0.55 8.47 8.29 2k2dA12 MET 56 HA 0.14 0.10 0.74 -0.75 4.52 4.75 2k2dA12 MET 56 HB2 0.11 -0.01 0.12 -0.04 2.15 2.33 2k2dA12 MET 56 HB3 0.10 0.04 -0.07 -0.04 2.03 2.06 2k2dA12 MET 56 HG2 0.06 -0.02 0.14 -0.04 2.63 2.77 2k2dA12 MET 56 HG3 -0.05 0.09 0.05 -0.04 2.56 2.61 2k2dA12 MET 56 HE3 0.17 0.01 -0.04 -0.04 2.10 2.19 2k2dA12 LYS 57 H 0.10 0.17 0.10 -0.55 8.42 8.24 2k2dA12 LYS 57 HA -0.06 0.14 0.26 -0.75 4.32 3.91 2k2dA12 LYS 57 HB2 0.17 0.08 -0.02 -0.04 1.87 2.06 2k2dA12 LYS 57 HB3 0.02 -0.05 0.11 -0.04 1.79 1.83 2k2dA12 LYS 57 HG2 -0.06 0.06 -0.32 -0.04 1.46 1.10 2k2dA12 LYS 57 HG3 -0.08 0.07 -0.06 -0.04 1.46 1.35 2k2dA12 LYS 57 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 2k2dA12 LYS 57 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 2k2dA12 LYS 57 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 2k2dA12 LYS 57 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2k2dA12 CYS 58 H -0.10 0.43 0.10 -0.55 8.50 8.38 2k2dA12 CYS 58 HA -0.02 0.10 0.62 -0.75 4.58 4.53 2k2dA12 CYS 58 HB2 -0.03 0.14 0.10 -0.04 2.97 3.14 2k2dA12 CYS 58 HB3 -0.09 0.13 0.20 -0.04 2.97 3.17 2k2dA12 LYS 59 H -0.02 0.18 0.13 -0.55 8.42 8.16 2k2dA12 LYS 59 HA -0.03 0.17 0.29 -0.75 4.32 3.99 2k2dA12 LYS 59 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 2k2dA12 LYS 59 HB3 -0.01 0.05 0.10 -0.04 1.79 1.89 2k2dA12 LYS 59 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 2k2dA12 LYS 59 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 2k2dA12 LYS 59 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2k2dA12 LYS 59 HD3 -0.02 0.02 -0.17 -0.04 1.68 1.47 2k2dA12 LYS 59 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2k2dA12 LYS 59 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 2k2dA12 ILE 60 H -0.03 -0.05 -0.33 -0.55 8.25 7.29 2k2dA12 ILE 60 HA -0.02 0.23 0.60 -0.75 4.18 4.23 2k2dA12 ILE 60 HB -0.02 -0.06 -0.05 -0.04 1.89 1.72 2k2dA12 ILE 60 HG12 -0.01 0.07 -0.08 -0.04 1.49 1.43 2k2dA12 ILE 60 HG13 -0.02 -0.16 -0.07 -0.04 1.21 0.92 2k2dA12 ILE 60 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 2k2dA12 ILE 60 HD13 -0.01 0.05 -0.07 -0.04 0.88 0.81 2k2dA12 CYS 61 H -0.05 -0.12 -0.14 -0.55 8.50 7.64 2k2dA12 CYS 61 HA -0.04 0.28 0.77 -0.75 4.58 4.84 2k2dA12 CYS 61 HB2 -0.04 0.07 0.09 -0.04 2.97 3.05 2k2dA12 CYS 61 HB3 -0.04 0.04 -0.25 -0.04 2.97 2.69 2k2dA12 GLU 62 H -0.09 0.11 0.03 -0.55 8.60 8.10 2k2dA12 GLU 62 HA -0.18 0.18 0.29 -0.75 4.29 3.82 2k2dA12 GLU 62 HB2 -0.10 0.18 -0.03 -0.04 2.09 2.10 2k2dA12 GLU 62 HB3 -0.15 -0.03 0.18 -0.04 1.99 1.95 2k2dA12 GLU 62 HG2 -0.06 0.02 -0.04 -0.04 2.34 2.22 2k2dA12 GLU 62 HG3 -0.06 -0.02 -0.25 -0.04 2.34 1.97 2k2dA12 SER 63 H -0.18 -0.07 -0.27 -0.55 8.46 7.40 2k2dA12 SER 63 HA -0.35 0.20 0.65 -0.75 4.49 4.23 2k2dA12 SER 63 HB2 -0.09 0.13 0.01 -0.04 3.95 3.96 2k2dA12 SER 63 HB3 -0.09 -0.08 0.06 -0.04 3.93 3.78 2k2dA12 TYR 64 H -0.11 0.17 0.18 -0.55 8.29 7.98 2k2dA12 TYR 64 HA 0.01 0.35 0.70 -0.75 4.56 4.86 2k2dA12 TYR 64 HB2 0.01 0.00 0.04 -0.04 3.06 3.07 2k2dA12 TYR 64 HB3 0.01 -0.05 0.12 -0.04 2.98 3.02 2k2dA12 TYR 64 HD2 0.01 -0.01 -0.27 -0.04 7.15 6.84 2k2dA12 TYR 64 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.64 2k2dA12 ASN 65 H 0.03 -0.03 -0.08 -0.55 8.53 7.91 2k2dA12 ASN 65 HA 0.05 0.19 0.74 -0.75 4.76 4.99 2k2dA12 ASN 65 HB2 0.04 0.06 0.13 -0.04 2.88 3.06 2k2dA12 ASN 65 HB3 0.01 -0.10 0.22 -0.04 2.79 2.87 2k2dA12 ASN 65 HD21 0.01 -0.04 0.03 -0.04 7.03 6.98 2k2dA12 ASN 65 HD22 0.01 0.09 -0.04 -0.04 7.74 7.76 2k2dA12 THR 66 H 0.05 0.42 0.17 -0.55 8.28 8.38 2k2dA12 THR 66 HA 0.02 -0.00 0.81 -0.75 4.39 4.46 2k2dA12 THR 66 HB 0.04 0.03 -0.13 -0.04 4.32 4.21 2k2dA12 THR 66 HG23 0.01 -0.03 -0.43 -0.04 1.22 0.73 2k2dA12 ALA 67 H 0.03 0.55 0.20 -0.55 8.40 8.63 2k2dA12 ALA 67 HA 0.04 0.13 0.59 -0.75 4.34 4.34 2k2dA12 ALA 67 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2k2dA12 GLN 68 H 0.03 0.14 0.16 -0.55 8.47 8.25 2k2dA12 GLN 68 HA 0.03 0.16 0.84 -0.75 4.36 4.65 2k2dA12 GLN 68 HB2 0.02 0.00 0.15 -0.04 2.15 2.28 2k2dA12 GLN 68 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 2k2dA12 GLN 68 HG2 0.05 0.01 -0.02 -0.04 2.40 2.40 2k2dA12 GLN 68 HG3 0.04 -0.03 0.03 -0.04 2.39 2.39 2k2dA12 GLN 68 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 2k2dA12 GLN 68 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 2k2dA12 ALA 69 H 0.02 0.44 0.31 -0.55 8.40 8.62 2k2dA12 ALA 69 HA 0.01 0.07 0.24 -0.75 4.34 3.91 2k2dA12 ALA 69 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.33 2k2dA12 GLY 70 H 0.01 0.13 0.01 -0.55 8.43 8.02 2k2dA12 GLY 70 HA2 0.00 0.03 0.38 -0.51 4.01 3.91 2k2dA12 GLY 70 HA3 0.00 0.22 0.77 -0.51 4.01 4.49 2k2dA12 GLY 71 H 0.01 0.31 -0.50 -0.55 8.43 7.70 2k2dA12 GLY 71 HA2 0.01 0.06 0.28 -0.51 4.01 3.85 2k2dA12 GLY 71 HA3 0.01 0.01 0.40 -0.51 4.01 3.91 2k2dA12 ARG 72 H 0.00 0.21 0.25 -0.55 8.46 8.38 2k2dA12 ARG 72 HA 0.00 0.10 0.75 -0.75 4.34 4.44 2k2dA12 ARG 72 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 2k2dA12 ARG 72 HB3 0.00 0.00 0.09 -0.04 1.80 1.85 2k2dA12 ARG 72 HG2 0.00 -0.02 -0.07 -0.04 1.67 1.54 2k2dA12 ARG 72 HG3 0.00 0.06 -0.27 -0.04 1.67 1.43 2k2dA12 ARG 72 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 2k2dA12 ARG 72 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2k2dA12 ARG 73 H 0.00 0.17 0.04 -0.55 8.46 8.13 2k2dA12 ARG 73 HA 0.00 0.12 0.72 -0.75 4.34 4.43 2k2dA12 ARG 73 HB2 -0.00 0.01 0.05 -0.04 1.90 1.92 2k2dA12 ARG 73 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.89 2k2dA12 ARG 73 HG2 -0.00 0.06 -0.00 -0.04 1.67 1.68 2k2dA12 ARG 73 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.59 2k2dA12 ARG 73 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.08 2k2dA12 ARG 73 HD3 -0.00 -0.01 -0.40 -0.04 3.22 2.77 2k2dA12 ILE 74 H 0.00 0.28 0.13 -0.55 8.25 8.11 2k2dA12 ILE 74 HA 0.00 0.10 0.66 -0.75 4.18 4.19 2k2dA12 ILE 74 HB 0.00 0.01 0.00 -0.04 1.89 1.86 2k2dA12 ILE 74 HG12 0.00 -0.02 -0.13 -0.04 1.49 1.30 2k2dA12 ILE 74 HG13 0.00 0.13 -0.23 -0.04 1.21 1.07 2k2dA12 ILE 74 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 2k2dA12 ILE 74 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2k2dA12 SER 75 H 0.00 0.14 0.09 -0.55 8.46 8.14 2k2dA12 SER 75 HA -0.00 0.06 0.60 -0.75 4.49 4.40 2k2dA12 SER 75 HB2 0.00 -0.01 0.20 -0.04 3.95 4.11 2k2dA12 SER 75 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2k2dA12 LEU 76 H -0.00 0.31 0.12 -0.55 8.37 8.25 2k2dA12 LEU 76 HA 0.00 0.07 0.66 -0.75 4.35 4.32 2k2dA12 LEU 76 HB2 0.00 0.05 -0.40 -0.04 1.64 1.25 2k2dA12 LEU 76 HB3 0.00 0.06 -0.06 -0.04 1.64 1.60 2k2dA12 LEU 76 HG 0.00 -0.04 -0.38 -0.04 1.64 1.18 2k2dA12 LEU 76 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2k2dA12 LEU 76 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 2k2dA12 ASP 77 H -0.00 0.19 0.04 -0.55 8.40 8.07 2k2dA12 ASP 77 HA -0.00 0.15 0.87 -0.75 4.63 4.90 2k2dA12 ASP 77 HB2 -0.00 0.00 0.07 -0.04 2.71 2.74 2k2dA12 ASP 77 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 2k2dA12 GLN 78 H -0.00 0.36 -0.05 -0.55 8.47 8.24 2k2dA12 GLN 78 HA 0.00 0.09 0.60 -0.75 4.36 4.30 2k2dA12 GLN 78 HB2 0.00 0.03 -0.25 -0.04 2.15 1.88 2k2dA12 GLN 78 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 2k2dA12 GLN 78 HG2 0.00 -0.02 -0.17 -0.04 2.40 2.17 2k2dA12 GLN 78 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 2k2dA12 GLN 78 HE21 0.00 0.02 -0.02 -0.04 6.97 6.92 2k2dA12 GLN 78 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 2k2dA12 GLN 79 H 0.00 0.19 -0.02 -0.55 8.47 8.09 2k2dA12 GLN 79 HA 0.00 0.23 0.61 -0.75 4.36 4.44 2k2dA12 GLN 79 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 2k2dA12 GLN 79 HB3 -0.00 0.02 0.00 -0.04 2.02 2.01 2k2dA12 GLN 79 HG2 0.00 -0.03 0.04 -0.04 2.40 2.36 2k2dA12 GLN 79 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 2k2dA12 GLN 79 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 2k2dA12 GLN 79 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.65