============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 15 0.900 -5.795 -1.122 0.435 -99.200 -91.000 TYR 34 0.840 -1.671 6.056 8.432 -99.200 -91.000 TRP 66 1.040 3.176 5.803 -7.327 -99.200 -91.000 TRP6 66 1.020 1.163 4.562 -6.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k3hA1 VAL 22 HA -0.04 -0.04 0.16 -0.75 4.13 3.45 1k3hA1 VAL 22 HB -0.04 0.02 -0.22 -0.04 2.12 1.84 1k3hA1 VAL 22 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.63 1k3hA1 VAL 22 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 1k3hA1 ASP 23 H -0.07 0.15 0.04 -0.55 8.40 7.96 1k3hA1 ASP 23 HA -0.13 0.12 0.45 -0.75 4.63 4.32 1k3hA1 ASP 23 HB2 -0.10 0.03 0.19 -0.04 2.71 2.79 1k3hA1 ASP 23 HB3 -0.14 -0.12 0.10 -0.04 2.70 2.49 1k3hA1 ALA 24 H -0.23 0.43 0.29 -0.55 8.40 8.35 1k3hA1 ALA 24 HA -0.28 0.08 0.24 -0.75 4.34 3.63 1k3hA1 ALA 24 HB3 -0.55 0.03 -0.02 -0.04 1.41 0.83 1k3hA1 GLU 25 H -0.81 0.13 -0.17 -0.55 8.60 7.20 1k3hA1 GLU 25 HA -1.21 0.10 0.33 -0.75 4.29 2.75 1k3hA1 GLU 25 HB2 -0.21 0.05 -0.02 -0.04 2.09 1.87 1k3hA1 GLU 25 HB3 -0.19 0.08 0.06 -0.04 1.99 1.89 1k3hA1 GLU 25 HG2 -0.97 -0.01 0.05 -0.04 2.34 1.37 1k3hA1 GLU 25 HG3 -0.29 -0.04 0.04 -0.04 2.34 2.01 1k3hA1 ALA 26 H -0.26 0.06 -0.26 -0.55 8.40 7.39 1k3hA1 ALA 26 HA -0.10 0.07 0.33 -0.75 4.34 3.88 1k3hA1 ALA 26 HB3 -0.10 0.03 0.07 -0.04 1.41 1.37 1k3hA1 VAL 27 H -0.19 0.60 -0.18 -0.55 8.24 7.92 1k3hA1 VAL 27 HA -0.07 0.08 0.35 -0.75 4.13 3.74 1k3hA1 VAL 27 HB -0.16 0.12 0.09 -0.04 2.12 2.13 1k3hA1 VAL 27 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.65 1k3hA1 VAL 27 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 1k3hA1 VAL 28 H -0.23 0.70 -0.08 -0.55 8.24 8.08 1k3hA1 VAL 28 HA -0.01 -0.11 0.40 -0.75 4.13 3.66 1k3hA1 VAL 28 HB -0.31 0.14 0.21 -0.04 2.12 2.11 1k3hA1 VAL 28 HG13 0.22 -0.00 -0.10 -0.04 0.97 1.04 1k3hA1 VAL 28 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.88 1k3hA1 GLN 29 H -0.10 0.73 -0.12 -0.55 8.47 8.44 1k3hA1 GLN 29 HA 0.01 -0.04 0.39 -0.75 4.36 3.97 1k3hA1 GLN 29 HB2 -0.05 0.14 0.13 -0.04 2.15 2.33 1k3hA1 GLN 29 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1k3hA1 GLN 29 HG2 -0.02 0.06 0.06 -0.04 2.40 2.46 1k3hA1 GLN 29 HG3 -0.02 -0.08 -0.05 -0.04 2.39 2.19 1k3hA1 GLN 29 HE21 0.07 -0.04 0.01 -0.04 6.97 6.97 1k3hA1 GLN 29 HE22 0.06 0.09 0.10 -0.04 7.69 7.89 1k3hA1 GLN 30 H -0.03 0.49 -0.61 -0.55 8.47 7.77 1k3hA1 GLN 30 HA -0.00 0.07 0.61 -0.75 4.36 4.28 1k3hA1 GLN 30 HB2 -0.03 0.06 0.01 -0.04 2.15 2.16 1k3hA1 GLN 30 HB3 -0.01 -0.04 0.21 -0.04 2.02 2.14 1k3hA1 GLN 30 HG2 -0.00 -0.00 0.12 -0.04 2.40 2.48 1k3hA1 GLN 30 HG3 -0.01 0.03 -0.14 -0.04 2.39 2.23 1k3hA1 GLN 30 HE21 -0.01 0.02 0.05 -0.04 6.97 6.99 1k3hA1 GLN 30 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 1k3hA1 LYS 31 H 0.01 0.15 -0.00 -0.55 8.42 8.02 1k3hA1 LYS 31 HA 0.02 0.10 0.35 -0.75 4.32 4.03 1k3hA1 LYS 31 HB2 -0.00 0.05 -0.20 -0.04 1.87 1.67 1k3hA1 LYS 31 HB3 0.02 -0.09 -0.18 -0.04 1.79 1.50 1k3hA1 LYS 31 HG2 0.01 0.04 -0.19 -0.04 1.46 1.28 1k3hA1 LYS 31 HG3 0.00 0.14 0.25 -0.04 1.46 1.81 1k3hA1 LYS 31 HD2 -0.02 0.06 -0.18 -0.04 1.69 1.51 1k3hA1 LYS 31 HD3 -0.01 -0.18 -0.09 -0.04 1.68 1.35 1k3hA1 LYS 31 HE2 -0.01 0.07 0.07 -0.04 2.99 3.09 1k3hA1 LYS 31 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.85 1k3hA1 CYS 32 H 0.04 0.38 0.31 -0.55 8.50 8.69 1k3hA1 CYS 32 HA 0.16 0.20 0.68 -0.75 4.58 4.86 1k3hA1 CYS 32 HB2 0.10 0.01 0.13 -0.04 2.97 3.17 1k3hA1 CYS 32 HB3 0.11 0.02 0.04 -0.04 2.97 3.10 1k3hA1 ILE 33 H 0.08 0.57 0.13 -0.55 8.25 8.48 1k3hA1 ILE 33 HA 0.12 0.05 0.01 -0.75 4.18 3.61 1k3hA1 ILE 33 HB 0.06 -0.15 -0.54 -0.04 1.89 1.23 1k3hA1 ILE 33 HG12 0.04 0.03 0.03 -0.04 1.49 1.54 1k3hA1 ILE 33 HG13 0.04 -0.02 -0.07 -0.04 1.21 1.11 1k3hA1 ILE 33 HG23 0.09 0.01 -0.19 -0.04 0.93 0.80 1k3hA1 ILE 33 HD13 0.03 0.02 -0.24 -0.04 0.88 0.64 1k3hA1 SER 34 H 0.05 0.08 -0.68 -0.55 8.46 7.36 1k3hA1 SER 34 HA 0.02 0.04 0.26 -0.75 4.49 4.06 1k3hA1 SER 34 HB2 0.02 0.15 -0.17 -0.04 3.95 3.91 1k3hA1 SER 34 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 1k3hA1 CYS 35 H 0.03 0.41 -0.35 -0.55 8.50 8.04 1k3hA1 CYS 35 HA -0.05 0.15 0.82 -0.75 4.58 4.76 1k3hA1 CYS 35 HB2 -0.23 0.03 -0.01 -0.04 2.97 2.72 1k3hA1 CYS 35 HB3 -0.17 -0.00 -0.16 -0.04 2.97 2.59 1k3hA1 HIS 36 H 0.07 0.56 0.10 -0.55 8.41 8.60 1k3hA1 HIS 36 HA 0.03 0.10 0.37 -0.75 4.63 4.38 1k3hA1 HIS 36 HB2 0.05 0.01 -0.20 -0.04 3.26 3.09 1k3hA1 HIS 36 HB3 0.05 -0.12 0.04 -0.04 3.20 3.12 1k3hA1 HIS 36 HD2 0.04 0.04 0.04 -0.04 6.97 7.05 1k3hA1 HIS 36 HE1 0.04 0.00 -0.11 -0.04 7.75 7.64 1k3hA1 GLY 37 H 0.07 0.46 -0.45 -0.55 8.43 7.96 1k3hA1 GLY 37 HA2 0.04 0.13 0.26 -0.51 4.01 3.93 1k3hA1 GLY 37 HA3 0.05 0.13 0.39 -0.51 4.01 4.07 1k3hA1 GLY 38 H 0.04 0.22 0.09 -0.55 8.43 8.23 1k3hA1 GLY 38 HA2 0.05 0.07 0.33 -0.51 4.01 3.95 1k3hA1 GLY 38 HA3 0.04 0.07 0.30 -0.51 4.01 3.92 1k3hA1 ASP 39 H 0.05 0.01 -0.51 -0.55 8.40 7.41 1k3hA1 ASP 39 HA 0.06 0.19 0.53 -0.75 4.63 4.66 1k3hA1 ASP 39 HB2 0.03 -0.02 0.02 -0.04 2.71 2.71 1k3hA1 ASP 39 HB3 0.03 0.04 0.10 -0.04 2.70 2.83 1k3hA1 LEU 40 H 0.08 0.61 -0.22 -0.55 8.37 8.30 1k3hA1 LEU 40 HA 0.10 0.09 0.26 -0.75 4.35 4.04 1k3hA1 LEU 40 HB2 0.01 0.17 0.13 -0.04 1.64 1.92 1k3hA1 LEU 40 HB3 0.01 -0.14 0.04 -0.04 1.64 1.50 1k3hA1 LEU 40 HG 0.12 0.01 -0.57 -0.04 1.64 1.16 1k3hA1 LEU 40 HD13 0.12 0.01 -0.11 -0.04 0.93 0.91 1k3hA1 LEU 40 HD23 0.14 0.02 -0.15 -0.04 0.89 0.86 1k3hA1 THR 41 H 0.05 0.02 -0.37 -0.55 8.28 7.44 1k3hA1 THR 41 HA 0.02 0.03 0.42 -0.75 4.39 4.11 1k3hA1 THR 41 HB 0.02 0.05 0.04 -0.04 4.32 4.40 1k3hA1 THR 41 HG23 0.01 0.04 -0.04 -0.04 1.22 1.20 1k3hA1 GLY 42 H 0.08 0.25 -0.16 -0.55 8.43 8.06 1k3hA1 GLY 42 HA2 0.11 0.11 0.10 -0.51 4.01 3.81 1k3hA1 GLY 42 HA3 0.06 0.05 0.51 -0.51 4.01 4.12 1k3hA1 ALA 43 H 0.01 0.50 0.09 -0.55 8.40 8.45 1k3hA1 ALA 43 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1k3hA1 ALA 43 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 1k3hA1 SER 44 H -0.04 0.63 0.29 -0.55 8.46 8.80 1k3hA1 SER 44 HA -0.03 0.13 0.79 -0.75 4.49 4.62 1k3hA1 SER 44 HB2 -0.05 0.01 0.21 -0.04 3.95 4.07 1k3hA1 SER 44 HB3 -0.04 -0.01 0.20 -0.04 3.93 4.04 1k3hA1 ALA 45 H -0.07 0.05 -0.06 -0.55 8.40 7.76 1k3hA1 ALA 45 HA -0.09 0.15 0.57 -0.75 4.34 4.21 1k3hA1 ALA 45 HB3 -0.55 0.01 -0.23 -0.04 1.41 0.59 1k3hA1 PRO 46 HA 0.06 0.10 0.41 -0.51 4.44 4.49 1k3hA1 PRO 46 HB2 0.09 0.10 -0.02 -0.04 2.28 2.41 1k3hA1 PRO 46 HB3 0.06 0.03 0.07 -0.04 2.02 2.13 1k3hA1 PRO 46 HG2 0.18 0.04 -0.08 -0.04 2.03 2.13 1k3hA1 PRO 46 HG3 0.09 0.04 0.01 -0.04 2.03 2.12 1k3hA1 PRO 46 HD2 0.02 0.09 0.15 -0.04 3.68 3.91 1k3hA1 PRO 46 HD3 0.02 0.15 0.11 -0.04 3.65 3.89 1k3hA1 ALA 47 H 0.07 0.12 0.08 -0.55 8.40 8.12 1k3hA1 ALA 47 HA 0.10 0.06 0.13 -0.75 4.34 3.88 1k3hA1 ALA 47 HB3 0.03 0.05 0.08 -0.04 1.41 1.52 1k3hA1 ILE 48 H 0.02 0.40 0.30 -0.55 8.25 8.42 1k3hA1 ILE 48 HA -0.02 0.15 0.75 -0.75 4.18 4.30 1k3hA1 ILE 48 HB -0.13 -0.05 0.12 -0.04 1.89 1.79 1k3hA1 ILE 48 HG12 -0.40 0.06 0.07 -0.04 1.49 1.18 1k3hA1 ILE 48 HG13 -0.12 0.01 -0.07 -0.04 1.21 0.99 1k3hA1 ILE 48 HG23 -0.19 0.05 -0.18 -0.04 0.93 0.57 1k3hA1 ILE 48 HD13 -0.45 -0.02 -0.06 -0.04 0.88 0.32 1k3hA1 ASP 49 H -0.02 0.52 0.15 -0.55 8.40 8.51 1k3hA1 ASP 49 HA -0.08 0.03 0.38 -0.75 4.63 4.20 1k3hA1 ASP 49 HB2 -0.02 0.09 -0.03 -0.04 2.71 2.70 1k3hA1 ASP 49 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.60 1k3hA1 LYS 50 H -0.05 0.10 -0.58 -0.55 8.42 7.33 1k3hA1 LYS 50 HA -0.10 0.35 0.56 -0.75 4.32 4.38 1k3hA1 LYS 50 HB2 -0.08 0.02 0.14 -0.04 1.87 1.92 1k3hA1 LYS 50 HB3 -0.07 0.04 -0.14 -0.04 1.79 1.58 1k3hA1 LYS 50 HG2 -0.05 -0.08 -0.10 -0.04 1.46 1.19 1k3hA1 LYS 50 HG3 -0.07 0.01 -0.08 -0.04 1.46 1.28 1k3hA1 LYS 50 HD2 -0.05 0.05 -0.01 -0.04 1.69 1.64 1k3hA1 LYS 50 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.54 1k3hA1 LYS 50 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1k3hA1 LYS 50 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 1k3hA1 ALA 51 H -0.06 0.66 -0.26 -0.55 8.40 8.20 1k3hA1 ALA 51 HA -0.04 0.01 0.51 -0.75 4.34 4.07 1k3hA1 ALA 51 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 1k3hA1 GLY 52 H -0.06 0.32 -0.15 -0.55 8.43 7.99 1k3hA1 GLY 52 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 1k3hA1 GLY 52 HA3 -0.06 0.40 0.35 -0.51 4.01 4.20 1k3hA1 ALA 53 H -0.09 0.27 -0.52 -0.55 8.40 7.51 1k3hA1 ALA 53 HA -0.07 0.05 0.60 -0.75 4.34 4.17 1k3hA1 ALA 53 HB3 -0.08 -0.00 0.09 -0.04 1.41 1.37 1k3hA1 ASN 54 H -0.20 0.42 -0.13 -0.55 8.53 8.08 1k3hA1 ASN 54 HA -0.30 0.04 0.58 -0.75 4.76 4.32 1k3hA1 ASN 54 HB2 -0.80 0.08 0.20 -0.04 2.88 2.32 1k3hA1 ASN 54 HB3 -1.42 -0.09 0.00 -0.04 2.79 1.24 1k3hA1 ASN 54 HD21 -0.19 0.46 0.08 -0.04 7.03 7.35 1k3hA1 ASN 54 HD22 -0.14 -0.09 -0.06 -0.04 7.74 7.41 1k3hA1 TYR 55 H -0.11 0.76 0.15 -0.55 8.29 8.53 1k3hA1 TYR 55 HA -0.01 0.07 0.76 -0.75 4.56 4.62 1k3hA1 TYR 55 HB2 -0.01 0.01 -0.09 -0.04 3.06 2.93 1k3hA1 TYR 55 HB3 -0.00 -0.12 -0.04 -0.04 2.98 2.78 1k3hA1 TYR 55 HD2 -0.00 0.01 -0.08 -0.04 7.15 7.04 1k3hA1 TYR 55 HE2 0.00 0.00 -0.05 -0.04 6.85 6.76 1k3hA1 SER 56 H 0.11 0.06 0.13 -0.55 8.46 8.22 1k3hA1 SER 56 HA 0.04 0.32 0.60 -0.75 4.49 4.70 1k3hA1 SER 56 HB2 0.04 -0.13 0.08 -0.04 3.95 3.90 1k3hA1 SER 56 HB3 0.03 -0.03 0.15 -0.04 3.93 4.03 1k3hA1 GLU 57 H 0.03 0.24 0.15 -0.55 8.60 8.48 1k3hA1 GLU 57 HA 0.04 0.16 0.23 -0.75 4.29 3.97 1k3hA1 GLU 57 HB2 0.04 -0.01 -0.11 -0.04 2.09 1.97 1k3hA1 GLU 57 HB3 0.04 0.14 0.05 -0.04 1.99 2.17 1k3hA1 GLU 57 HG2 0.02 -0.15 0.05 -0.04 2.34 2.22 1k3hA1 GLU 57 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 1k3hA1 GLU 58 H 0.03 0.12 -0.20 -0.55 8.60 7.99 1k3hA1 GLU 58 HA 0.01 0.07 0.38 -0.75 4.29 3.99 1k3hA1 GLU 58 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 1k3hA1 GLU 58 HB3 0.01 0.07 -0.04 -0.04 1.99 1.98 1k3hA1 GLU 58 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1k3hA1 GLU 58 HG3 0.02 -0.04 0.03 -0.04 2.34 2.30 1k3hA1 GLU 59 H 0.03 0.23 -0.31 -0.55 8.60 8.01 1k3hA1 GLU 59 HA -0.03 0.06 0.33 -0.75 4.29 3.91 1k3hA1 GLU 59 HB2 0.07 0.07 0.09 -0.04 2.09 2.27 1k3hA1 GLU 59 HB3 -0.08 0.06 0.01 -0.04 1.99 1.94 1k3hA1 GLU 59 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 1k3hA1 GLU 59 HG3 0.04 -0.10 0.07 -0.04 2.34 2.31 1k3hA1 ILE 60 H 0.04 0.61 -0.18 -0.55 8.25 8.16 1k3hA1 ILE 60 HA -0.00 0.06 0.32 -0.75 4.18 3.79 1k3hA1 ILE 60 HB 0.05 0.02 -0.01 -0.04 1.89 1.92 1k3hA1 ILE 60 HG12 0.15 -0.04 -0.15 -0.04 1.49 1.41 1k3hA1 ILE 60 HG13 0.12 0.09 -0.35 -0.04 1.21 1.02 1k3hA1 ILE 60 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 1k3hA1 ILE 60 HD13 0.07 0.05 -0.38 -0.04 0.88 0.58 1k3hA1 LEU 61 H 0.02 0.64 -0.24 -0.55 8.37 8.24 1k3hA1 LEU 61 HA 0.02 -0.02 0.35 -0.75 4.35 3.94 1k3hA1 LEU 61 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1k3hA1 LEU 61 HB3 0.01 0.12 0.15 -0.04 1.64 1.88 1k3hA1 LEU 61 HG 0.01 0.04 -0.25 -0.04 1.64 1.39 1k3hA1 LEU 61 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.68 1k3hA1 LEU 61 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1k3hA1 ASP 62 H -0.01 0.62 -0.12 -0.55 8.40 8.35 1k3hA1 ASP 62 HA -0.01 -0.04 0.36 -0.75 4.63 4.19 1k3hA1 ASP 62 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 1k3hA1 ASP 62 HB3 -0.04 0.11 0.17 -0.04 2.70 2.90 1k3hA1 ILE 63 H -0.04 0.61 -0.15 -0.55 8.25 8.11 1k3hA1 ILE 63 HA -0.03 0.21 0.30 -0.75 4.18 3.90 1k3hA1 ILE 63 HB -0.05 0.05 0.12 -0.04 1.89 1.98 1k3hA1 ILE 63 HG12 -0.12 0.02 -0.01 -0.04 1.49 1.34 1k3hA1 ILE 63 HG13 -0.13 0.04 0.05 -0.04 1.21 1.13 1k3hA1 ILE 63 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 1k3hA1 ILE 63 HD13 -0.33 -0.04 -0.10 -0.04 0.88 0.37 1k3hA1 ILE 64 H 0.00 0.65 -0.11 -0.55 8.25 8.25 1k3hA1 ILE 64 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 1k3hA1 ILE 64 HB 0.02 0.09 0.16 -0.04 1.89 2.12 1k3hA1 ILE 64 HG12 0.03 -0.07 -0.01 -0.04 1.49 1.40 1k3hA1 ILE 64 HG13 0.02 0.14 0.03 -0.04 1.21 1.36 1k3hA1 ILE 64 HG23 0.02 -0.04 -0.07 -0.04 0.93 0.80 1k3hA1 ILE 64 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.71 1k3hA1 LEU 65 H 0.00 0.71 -0.13 -0.55 8.37 8.40 1k3hA1 LEU 65 HA 0.00 -0.02 0.56 -0.75 4.35 4.14 1k3hA1 LEU 65 HB2 -0.00 0.15 0.15 -0.04 1.64 1.90 1k3hA1 LEU 65 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.60 1k3hA1 LEU 65 HG 0.00 0.15 -0.00 -0.04 1.64 1.75 1k3hA1 LEU 65 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1k3hA1 LEU 65 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1k3hA1 ASN 66 H -0.00 0.60 -0.11 -0.55 8.53 8.47 1k3hA1 ASN 66 HA -0.00 0.07 0.60 -0.75 4.76 4.68 1k3hA1 ASN 66 HB2 -0.01 0.12 -0.00 -0.04 2.88 2.94 1k3hA1 ASN 66 HB3 -0.01 -0.07 0.12 -0.04 2.79 2.78 1k3hA1 ASN 66 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1k3hA1 ASN 66 HD22 -0.01 -0.08 -0.02 -0.04 7.74 7.59 1k3hA1 GLY 67 H 0.00 0.02 -0.28 -0.55 8.43 7.63 1k3hA1 GLY 67 HA2 0.01 0.14 0.07 -0.51 4.01 3.72 1k3hA1 GLY 67 HA3 0.01 0.00 -0.21 -0.51 4.01 3.30 1k3hA1 GLN 68 H 0.01 0.71 0.08 -0.55 8.47 8.73 1k3hA1 GLN 68 HA -0.01 0.01 0.35 -0.75 4.36 3.96 1k3hA1 GLN 68 HB2 -0.03 0.23 0.22 -0.04 2.15 2.54 1k3hA1 GLN 68 HB3 0.00 -0.09 -0.13 -0.04 2.02 1.77 1k3hA1 GLN 68 HG2 0.00 -0.07 -0.21 -0.04 2.40 2.08 1k3hA1 GLN 68 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 1k3hA1 GLN 68 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.84 1k3hA1 GLN 68 HE22 -0.05 -0.00 -0.05 -0.04 7.69 7.55 1k3hA1 GLY 69 H -0.00 0.13 0.11 -0.55 8.43 8.12 1k3hA1 GLY 69 HA2 0.00 0.04 0.36 -0.51 4.01 3.89 1k3hA1 GLY 69 HA3 0.00 -0.02 0.38 -0.51 4.01 3.86 1k3hA1 GLY 70 H 0.00 0.09 0.25 -0.55 8.43 8.23 1k3hA1 GLY 70 HA2 -0.00 0.05 0.46 -0.51 4.01 4.00 1k3hA1 GLY 70 HA3 -0.01 0.00 0.36 -0.51 4.01 3.85 1k3hA1 MET 71 H 0.01 0.41 -0.06 -0.55 8.47 8.28 1k3hA1 MET 71 HA 0.00 0.07 0.44 -0.75 4.52 4.27 1k3hA1 MET 71 HB2 0.04 -0.07 0.10 -0.04 2.15 2.17 1k3hA1 MET 71 HB3 0.03 -0.08 0.11 -0.04 2.03 2.05 1k3hA1 MET 71 HG2 0.04 0.11 -0.25 -0.04 2.63 2.50 1k3hA1 MET 71 HG3 0.05 0.00 0.01 -0.04 2.56 2.59 1k3hA1 MET 71 HE3 0.06 0.01 -0.09 -0.04 2.10 2.04 1k3hA1 PRO 72 HA 0.00 0.07 0.53 -0.51 4.44 4.53 1k3hA1 PRO 72 HB2 0.00 0.09 -0.02 -0.04 2.28 2.32 1k3hA1 PRO 72 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1k3hA1 PRO 72 HG2 0.01 0.00 0.06 -0.04 2.03 2.07 1k3hA1 PRO 72 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1k3hA1 PRO 72 HD2 0.01 0.01 0.24 -0.04 3.68 3.91 1k3hA1 PRO 72 HD3 -0.00 0.31 0.34 -0.04 3.65 4.26 1k3hA1 GLY 73 H 0.00 0.10 0.07 -0.55 8.43 8.06 1k3hA1 GLY 73 HA2 0.01 0.10 0.50 -0.51 4.01 4.11 1k3hA1 GLY 73 HA3 0.00 0.05 0.11 -0.51 4.01 3.67 1k3hA1 GLY 74 H 0.01 0.52 0.35 -0.55 8.43 8.76 1k3hA1 GLY 74 HA2 0.01 0.04 0.41 -0.51 4.01 3.95 1k3hA1 GLY 74 HA3 0.00 -0.01 0.46 -0.51 4.01 3.95 1k3hA1 ILE 75 H 0.01 0.18 -0.06 -0.55 8.25 7.83 1k3hA1 ILE 75 HA 0.01 0.07 0.37 -0.75 4.18 3.88 1k3hA1 ILE 75 HB 0.03 0.06 0.16 -0.04 1.89 2.10 1k3hA1 ILE 75 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1k3hA1 ILE 75 HG13 0.02 0.09 -0.11 -0.04 1.21 1.16 1k3hA1 ILE 75 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.77 1k3hA1 ILE 75 HD13 0.04 0.02 0.06 -0.04 0.88 0.95 1k3hA1 ALA 76 H 0.01 0.04 -0.03 -0.55 8.40 7.88 1k3hA1 ALA 76 HA -0.00 0.21 0.66 -0.75 4.34 4.45 1k3hA1 ALA 76 HB3 -0.00 -0.04 -0.12 -0.04 1.41 1.22 1k3hA1 LYS 77 H -0.00 0.17 0.10 -0.55 8.42 8.13 1k3hA1 LYS 77 HA 0.00 0.14 0.52 -0.75 4.32 4.22 1k3hA1 LYS 77 HB2 -0.00 0.02 -0.05 -0.04 1.87 1.79 1k3hA1 LYS 77 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.74 1k3hA1 LYS 77 HG2 0.00 0.02 0.14 -0.04 1.46 1.58 1k3hA1 LYS 77 HG3 0.00 0.27 -0.32 -0.04 1.46 1.37 1k3hA1 LYS 77 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1k3hA1 LYS 77 HD3 -0.00 -0.10 0.04 -0.04 1.68 1.58 1k3hA1 LYS 77 HE2 0.00 0.02 0.07 -0.04 2.99 3.04 1k3hA1 LYS 77 HE3 0.00 0.14 0.04 -0.04 2.99 3.13 1k3hA1 GLY 78 H 0.00 0.22 0.12 -0.55 8.43 8.23 1k3hA1 GLY 78 HA2 0.00 0.13 0.35 -0.51 4.01 3.98 1k3hA1 GLY 78 HA3 -0.00 0.09 0.39 -0.51 4.01 3.98 1k3hA1 ALA 79 H -0.00 0.22 0.19 -0.55 8.40 8.26 1k3hA1 ALA 79 HA -0.00 0.03 0.29 -0.75 4.34 3.90 1k3hA1 ALA 79 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1k3hA1 GLU 80 H -0.01 0.23 -0.33 -0.55 8.60 7.94 1k3hA1 GLU 80 HA -0.03 0.04 0.38 -0.75 4.29 3.93 1k3hA1 GLU 80 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1k3hA1 GLU 80 HB3 -0.01 -0.12 0.12 -0.04 1.99 1.94 1k3hA1 GLU 80 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.18 1k3hA1 GLU 80 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.26 1k3hA1 ALA 81 H -0.00 0.31 -0.53 -0.55 8.40 7.64 1k3hA1 ALA 81 HA 0.01 0.03 0.19 -0.75 4.34 3.82 1k3hA1 ALA 81 HB3 0.01 0.04 -0.23 -0.04 1.41 1.19 1k3hA1 GLU 82 H 0.01 0.59 -0.21 -0.55 8.60 8.44 1k3hA1 GLU 82 HA 0.03 0.00 0.30 -0.75 4.29 3.86 1k3hA1 GLU 82 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1k3hA1 GLU 82 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 1k3hA1 GLU 82 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 1k3hA1 GLU 82 HG3 0.01 0.06 -0.13 -0.04 2.34 2.23 1k3hA1 ALA 83 H 0.00 0.67 -0.18 -0.55 8.40 8.35 1k3hA1 ALA 83 HA 0.04 -0.02 0.42 -0.75 4.34 4.02 1k3hA1 ALA 83 HB3 -0.04 0.01 0.15 -0.04 1.41 1.50 1k3hA1 VAL 84 H 0.01 0.56 -0.16 -0.55 8.24 8.10 1k3hA1 VAL 84 HA 0.11 -0.07 0.42 -0.75 4.13 3.84 1k3hA1 VAL 84 HB 0.04 0.11 0.12 -0.04 2.12 2.34 1k3hA1 VAL 84 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 1k3hA1 VAL 84 HG23 -0.08 0.06 0.03 -0.04 0.95 0.92 1k3hA1 ALA 85 H 0.07 0.73 -0.06 -0.55 8.40 8.60 1k3hA1 ALA 85 HA 0.09 -0.00 0.32 -0.75 4.34 3.99 1k3hA1 ALA 85 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1k3hA1 ALA 86 H 0.09 0.71 -0.11 -0.55 8.40 8.55 1k3hA1 ALA 86 HA 0.06 -0.06 0.41 -0.75 4.34 4.00 1k3hA1 ALA 86 HB3 0.08 0.01 0.12 -0.04 1.41 1.58 1k3hA1 TRP 87 H 0.29 0.69 -0.01 -0.55 7.97 8.39 1k3hA1 TRP 87 HA -0.00 -0.00 0.42 -0.75 4.62 4.28 1k3hA1 TRP 87 HB2 -0.00 -0.02 0.17 -0.04 3.23 3.34 1k3hA1 TRP 87 HB3 -0.00 0.13 0.24 -0.04 3.23 3.56 1k3hA1 TRP 87 HD1 -0.00 0.01 0.05 -0.04 7.22 7.24 1k3hA1 TRP 87 HE1 -0.00 -0.00 -0.00 -0.04 10.20 10.15 1k3hA1 TRP 87 HE3 -0.01 0.12 -0.04 -0.04 7.59 7.62 1k3hA1 TRP 87 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 1k3hA1 TRP 87 HZ3 -0.01 -0.00 -0.07 -0.04 7.13 7.00 1k3hA1 TRP 87 HH2 -0.00 0.04 -0.05 -0.04 7.19 7.13 1k3hA1 LEU 88 H 0.29 0.74 -0.06 -0.55 8.37 8.81 1k3hA1 LEU 88 HA -0.28 0.01 0.57 -0.75 4.35 3.89 1k3hA1 LEU 88 HB2 0.09 0.08 0.09 -0.04 1.64 1.86 1k3hA1 LEU 88 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 1k3hA1 LEU 88 HG 0.36 0.06 -0.02 -0.04 1.64 2.00 1k3hA1 LEU 88 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 1k3hA1 LEU 88 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1k3hA1 ALA 89 H 0.03 0.53 -0.17 -0.55 8.40 8.24 1k3hA1 ALA 89 HA -0.01 0.02 0.52 -0.75 4.34 4.12 1k3hA1 ALA 89 HB3 0.02 -0.05 0.17 -0.04 1.41 1.51 1k3hA1 GLU 90 H -0.05 0.38 -0.21 -0.55 8.60 8.17 1k3hA1 GLU 90 HA -0.07 -0.00 0.54 -0.75 4.29 4.01 1k3hA1 GLU 90 HB2 -0.09 0.07 0.22 -0.04 2.09 2.25 1k3hA1 GLU 90 HB3 -0.16 -0.07 0.00 -0.04 1.99 1.72 1k3hA1 GLU 90 HG2 -0.04 -0.02 0.07 -0.04 2.34 2.30 1k3hA1 GLU 90 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.29 1k3hA1 LYS 91 H -0.27 0.22 -0.14 -0.55 8.42 7.67 1k3hA1 LYS 91 HA -0.25 -0.10 0.47 -0.75 4.32 3.69 1k3hA1 LYS 91 HB2 -0.36 -0.01 0.28 -0.04 1.87 1.74 1k3hA1 LYS 91 HB3 -0.31 0.14 0.20 -0.04 1.79 1.78 1k3hA1 LYS 91 HG2 -0.60 -0.06 0.01 -0.04 1.46 0.77 1k3hA1 LYS 91 HG3 -1.04 0.14 -0.00 -0.04 1.46 0.52 1k3hA1 LYS 91 HD2 -2.18 -0.09 -0.05 -0.04 1.69 -0.68 1k3hA1 LYS 91 HD3 -0.85 0.00 0.01 -0.04 1.68 0.80 1k3hA1 LYS 91 HE2 -0.37 -0.04 0.00 -0.04 2.99 2.54 1k3hA1 LYS 91 HE3 -0.29 -0.04 -0.01 -0.04 2.99 2.61 1k3hA1 LYS 92 H -0.13 0.00 0.14 -0.55 8.42 7.88 1k3hA1 LYS 92 HA -0.09 0.02 0.49 -0.75 4.32 3.99 1k3hA1 LYS 92 HB2 -0.07 -0.01 0.02 -0.04 1.87 1.78 1k3hA1 LYS 92 HB3 -0.07 -0.04 0.03 -0.04 1.79 1.68 1k3hA1 LYS 92 HG2 -0.07 -0.03 -0.35 -0.04 1.46 0.97 1k3hA1 LYS 92 HG3 -0.09 0.18 -0.89 -0.04 1.46 0.62 1k3hA1 LYS 92 HD2 -0.05 -0.08 -0.06 -0.04 1.69 1.46 1k3hA1 LYS 92 HD3 -0.05 -0.07 -0.09 -0.04 1.68 1.43 1k3hA1 LYS 92 HE2 -0.05 0.11 -0.13 -0.04 2.99 2.88 1k3hA1 LYS 92 HE3 -0.06 0.17 -0.03 -0.04 2.99 3.03