============================================================================= 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. PHE 5 1.000 -15.783 -0.526 1.993 -99.200 -91.000 PHE 31 1.000 4.847 0.618 -5.804 -99.200 -91.000 HIS 32 0.900 4.564 8.488 -4.029 -99.200 -91.000 TYR 39 0.840 1.072 3.512 -12.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b22A3 GLU 16 H -0.02 -0.01 0.00 -0.55 8.60 8.03 1b22A3 GLU 16 HA -0.03 -0.01 0.11 -0.75 4.29 3.61 1b22A3 GLU 16 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.04 1b22A3 GLU 16 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 1b22A3 GLU 16 HG2 -0.06 -0.00 -0.10 -0.04 2.34 2.14 1b22A3 GLU 16 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.24 1b22A3 GLU 17 H -0.01 0.14 0.08 -0.55 8.60 8.26 1b22A3 GLU 17 HA -0.01 0.12 0.77 -0.75 4.29 4.42 1b22A3 GLU 17 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.18 1b22A3 GLU 17 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 1b22A3 GLU 17 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1b22A3 GLU 17 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.19 1b22A3 GLU 18 H 0.01 0.24 0.18 -0.55 8.60 8.48 1b22A3 GLU 18 HA 0.03 0.10 0.37 -0.75 4.29 4.05 1b22A3 GLU 18 HB2 -0.01 -0.01 -0.72 -0.04 2.09 1.32 1b22A3 GLU 18 HB3 0.05 -0.13 0.02 -0.04 1.99 1.89 1b22A3 GLU 18 HG2 0.09 -0.06 0.08 -0.04 2.34 2.41 1b22A3 GLU 18 HG3 0.03 0.20 0.23 -0.04 2.34 2.76 1b22A3 SER 19 H 0.13 0.18 -0.02 -0.55 8.46 8.21 1b22A3 SER 19 HA 0.08 0.05 0.49 -0.75 4.49 4.35 1b22A3 SER 19 HB2 0.06 -0.05 -0.27 -0.04 3.95 3.64 1b22A3 SER 19 HB3 0.05 0.04 0.15 -0.04 3.93 4.13 1b22A3 PHE 20 H 0.25 0.13 0.05 -0.55 8.34 8.23 1b22A3 PHE 20 HA 0.00 0.09 0.47 -0.75 4.62 4.43 1b22A3 PHE 20 HB2 0.00 -0.04 0.18 -0.04 3.15 3.25 1b22A3 PHE 20 HB3 0.00 0.09 0.03 -0.04 3.06 3.14 1b22A3 PHE 20 HD2 0.00 -0.04 -0.01 -0.04 7.28 7.20 1b22A3 PHE 20 HE2 0.00 0.01 0.01 -0.04 7.38 7.35 1b22A3 PHE 20 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1b22A3 GLY 21 H 0.16 0.01 -0.17 -0.55 8.43 7.89 1b22A3 GLY 21 HA2 0.03 0.23 0.61 -0.51 4.01 4.37 1b22A3 GLY 21 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 1b22A3 PRO 22 HA 0.04 0.05 0.35 -0.51 4.44 4.37 1b22A3 PRO 22 HB2 0.04 0.02 0.22 -0.04 2.28 2.51 1b22A3 PRO 22 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1b22A3 PRO 22 HG2 0.04 0.05 0.03 -0.04 2.03 2.11 1b22A3 PRO 22 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 1b22A3 PRO 22 HD2 0.04 0.24 -0.24 -0.04 3.68 3.68 1b22A3 PRO 22 HD3 0.08 -0.11 -0.74 -0.04 3.65 2.84 1b22A3 GLN 23 H 0.04 0.54 -0.03 -0.55 8.47 8.47 1b22A3 GLN 23 HA 0.03 0.10 0.95 -0.75 4.36 4.69 1b22A3 GLN 23 HB2 0.02 0.07 -0.07 -0.04 2.15 2.13 1b22A3 GLN 23 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1b22A3 GLN 23 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 1b22A3 GLN 23 HG3 0.03 -0.01 0.05 -0.04 2.39 2.43 1b22A3 GLN 23 HE21 0.03 0.45 -0.19 -0.04 6.97 7.22 1b22A3 GLN 23 HE22 0.03 0.01 -0.21 -0.04 7.69 7.47 1b22A3 PRO 24 HA 0.03 0.06 0.49 -0.51 4.44 4.50 1b22A3 PRO 24 HB2 0.02 0.04 0.25 -0.04 2.28 2.55 1b22A3 PRO 24 HB3 0.02 0.07 0.15 -0.04 2.02 2.22 1b22A3 PRO 24 HG2 0.03 0.07 0.07 -0.04 2.03 2.16 1b22A3 PRO 24 HG3 0.02 0.13 0.09 -0.04 2.03 2.23 1b22A3 PRO 24 HD2 0.03 0.17 0.16 -0.04 3.68 4.00 1b22A3 PRO 24 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1b22A3 ILE 25 H 0.04 0.78 -0.29 -0.55 8.25 8.22 1b22A3 ILE 25 HA 0.03 0.13 0.40 -0.75 4.18 3.99 1b22A3 ILE 25 HB 0.05 0.17 -0.07 -0.04 1.89 2.01 1b22A3 ILE 25 HG12 0.04 0.08 -0.59 -0.04 1.49 0.97 1b22A3 ILE 25 HG13 0.03 0.05 -0.19 -0.04 1.21 1.06 1b22A3 ILE 25 HG23 0.03 -0.03 0.04 -0.04 0.93 0.93 1b22A3 ILE 25 HD13 0.03 -0.01 -0.29 -0.04 0.88 0.57 1b22A3 SER 26 H 0.05 0.08 -0.35 -0.55 8.46 7.70 1b22A3 SER 26 HA 0.11 -0.09 0.10 -0.75 4.49 3.86 1b22A3 SER 26 HB2 0.07 0.06 -0.07 -0.04 3.95 3.96 1b22A3 SER 26 HB3 0.03 -0.09 0.03 -0.04 3.93 3.85 1b22A3 ARG 27 H 0.02 0.14 -0.17 -0.55 8.46 7.90 1b22A3 ARG 27 HA 0.01 0.06 0.25 -0.75 4.34 3.91 1b22A3 ARG 27 HB2 0.02 0.02 0.02 -0.04 1.90 1.92 1b22A3 ARG 27 HB3 0.01 0.10 -0.10 -0.04 1.80 1.77 1b22A3 ARG 27 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 1b22A3 ARG 27 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 1b22A3 ARG 27 HD2 0.01 0.06 -0.01 -0.04 3.22 3.25 1b22A3 ARG 27 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 1b22A3 LEU 28 H 0.03 0.03 -0.93 -0.55 8.37 6.95 1b22A3 LEU 28 HA 0.02 0.19 0.45 -0.75 4.35 4.25 1b22A3 LEU 28 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 1b22A3 LEU 28 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1b22A3 LEU 28 HG 0.02 -0.08 -0.07 -0.04 1.64 1.46 1b22A3 LEU 28 HD13 0.01 0.03 -0.20 -0.04 0.93 0.73 1b22A3 LEU 28 HD23 0.02 0.05 -0.27 -0.04 0.89 0.64 1b22A3 GLU 29 H 0.04 0.37 0.16 -0.55 8.60 8.61 1b22A3 GLU 29 HA 0.03 -0.13 0.40 -0.75 4.29 3.83 1b22A3 GLU 29 HB2 0.05 -0.14 -0.01 -0.04 2.09 1.95 1b22A3 GLU 29 HB3 0.04 0.01 0.13 -0.04 1.99 2.12 1b22A3 GLU 29 HG2 0.08 0.14 0.16 -0.04 2.34 2.67 1b22A3 GLU 29 HG3 0.11 -0.07 -0.31 -0.04 2.34 2.03 1b22A3 GLN 30 H 0.06 0.68 -0.24 -0.55 8.47 8.42 1b22A3 GLN 30 HA 0.07 0.03 0.60 -0.75 4.36 4.31 1b22A3 GLN 30 HB2 0.12 -0.20 0.07 -0.04 2.15 2.09 1b22A3 GLN 30 HB3 0.03 0.07 -0.23 -0.04 2.02 1.85 1b22A3 GLN 30 HG2 0.03 0.02 0.06 -0.04 2.40 2.46 1b22A3 GLN 30 HG3 0.01 -0.05 -0.00 -0.04 2.39 2.31 1b22A3 GLN 30 HE21 -0.02 0.02 -0.20 -0.04 6.97 6.73 1b22A3 GLN 30 HE22 -0.05 -0.00 -0.13 -0.04 7.69 7.47 1b22A3 CYS 31 H 0.02 0.33 -0.35 -0.55 8.50 7.95 1b22A3 CYS 31 HA 0.00 0.02 0.44 -0.75 4.58 4.29 1b22A3 CYS 31 HB2 0.01 -0.12 0.20 -0.04 2.97 3.01 1b22A3 CYS 31 HB3 0.01 0.15 0.12 -0.04 2.97 3.21 1b22A3 GLY 32 H 0.02 -0.01 -0.97 -0.55 8.43 6.93 1b22A3 GLY 32 HA2 0.01 -0.09 0.25 -0.51 4.01 3.68 1b22A3 GLY 32 HA3 0.01 0.19 0.87 -0.51 4.01 4.57 1b22A3 ILE 33 H 0.02 0.02 0.04 -0.55 8.25 7.78 1b22A3 ILE 33 HA 0.01 0.24 0.65 -0.75 4.18 4.32 1b22A3 ILE 33 HB 0.02 0.37 -0.25 -0.04 1.89 1.99 1b22A3 ILE 33 HG12 0.01 -0.10 0.03 -0.04 1.49 1.39 1b22A3 ILE 33 HG13 0.01 0.11 0.07 -0.04 1.21 1.36 1b22A3 ILE 33 HG23 0.02 0.15 0.14 -0.04 0.93 1.19 1b22A3 ILE 33 HD13 0.01 0.04 -0.16 -0.04 0.88 0.73 1b22A3 ASN 34 H 0.01 0.00 0.08 -0.55 8.53 8.08 1b22A3 ASN 34 HA 0.00 0.30 0.62 -0.75 4.76 4.92 1b22A3 ASN 34 HB2 -0.00 0.10 0.12 -0.04 2.88 3.05 1b22A3 ASN 34 HB3 -0.00 -0.18 0.22 -0.04 2.79 2.79 1b22A3 ASN 34 HD21 -0.00 0.08 -0.01 -0.04 7.03 7.05 1b22A3 ASN 34 HD22 -0.00 0.04 0.03 -0.04 7.74 7.76 1b22A3 ALA 35 H 0.00 0.19 0.14 -0.55 8.40 8.19 1b22A3 ALA 35 HA 0.01 0.16 0.37 -0.75 4.34 4.11 1b22A3 ALA 35 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1b22A3 ASN 36 H 0.00 0.00 -0.56 -0.55 8.53 7.43 1b22A3 ASN 36 HA 0.00 -0.03 0.32 -0.75 4.76 4.30 1b22A3 ASN 36 HB2 0.01 -0.07 0.10 -0.04 2.88 2.88 1b22A3 ASN 36 HB3 0.01 0.04 -0.04 -0.04 2.79 2.76 1b22A3 ASN 36 HD21 -0.00 -0.19 0.06 -0.04 7.03 6.85 1b22A3 ASN 36 HD22 -0.01 0.43 0.26 -0.04 7.74 8.37 1b22A3 ASP 37 H 0.03 0.12 -0.05 -0.55 8.40 7.95 1b22A3 ASP 37 HA 0.06 0.06 0.36 -0.75 4.63 4.35 1b22A3 ASP 37 HB2 0.03 0.08 0.22 -0.04 2.71 3.00 1b22A3 ASP 37 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1b22A3 VAL 38 H 0.02 0.12 -0.37 -0.55 8.24 7.46 1b22A3 VAL 38 HA 0.03 0.05 0.35 -0.75 4.13 3.81 1b22A3 VAL 38 HB 0.02 0.00 0.20 -0.04 2.12 2.30 1b22A3 VAL 38 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 1b22A3 VAL 38 HG23 0.02 0.01 0.02 -0.04 0.95 0.95 1b22A3 LYS 39 H 0.02 0.29 0.13 -0.55 8.42 8.31 1b22A3 LYS 39 HA 0.04 0.15 0.68 -0.75 4.32 4.44 1b22A3 LYS 39 HB2 0.02 -0.08 0.02 -0.04 1.87 1.80 1b22A3 LYS 39 HB3 0.02 0.05 0.09 -0.04 1.79 1.91 1b22A3 LYS 39 HG2 0.01 0.07 0.22 -0.04 1.46 1.72 1b22A3 LYS 39 HG3 0.01 -0.09 0.03 -0.04 1.46 1.36 1b22A3 LYS 39 HD2 0.02 -0.11 0.09 -0.04 1.69 1.64 1b22A3 LYS 39 HD3 0.01 0.03 0.13 -0.04 1.68 1.80 1b22A3 LYS 39 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1b22A3 LYS 39 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1b22A3 LYS 40 H 0.04 0.57 0.15 -0.55 8.42 8.62 1b22A3 LYS 40 HA 0.02 0.03 0.30 -0.75 4.32 3.91 1b22A3 LYS 40 HB2 0.02 -0.12 0.11 -0.04 1.87 1.83 1b22A3 LYS 40 HB3 0.07 -0.01 -0.22 -0.04 1.79 1.58 1b22A3 LYS 40 HG2 -0.12 0.01 -0.04 -0.04 1.46 1.26 1b22A3 LYS 40 HG3 -0.06 -0.07 -0.10 -0.04 1.46 1.18 1b22A3 LYS 40 HD2 -0.31 0.02 -0.16 -0.04 1.69 1.20 1b22A3 LYS 40 HD3 -0.26 0.04 -0.05 -0.04 1.68 1.37 1b22A3 LYS 40 HE2 0.01 -0.08 -0.13 -0.04 2.99 2.75 1b22A3 LYS 40 HE3 0.11 -0.04 -0.32 -0.04 2.99 2.69 1b22A3 LEU 41 H 0.11 0.33 -0.27 -0.55 8.37 7.99 1b22A3 LEU 41 HA 0.13 -0.36 0.55 -0.75 4.35 3.91 1b22A3 LEU 41 HB2 0.13 -0.11 0.00 -0.04 1.64 1.62 1b22A3 LEU 41 HB3 0.11 -0.05 -0.03 -0.04 1.64 1.63 1b22A3 LEU 41 HG 0.08 0.25 0.03 -0.04 1.64 1.95 1b22A3 LEU 41 HD13 0.13 -0.02 -0.20 -0.04 0.93 0.80 1b22A3 LEU 41 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1b22A3 GLU 42 H 0.07 0.39 -0.27 -0.55 8.60 8.25 1b22A3 GLU 42 HA 0.03 0.08 0.50 -0.75 4.29 4.15 1b22A3 GLU 42 HB2 0.04 0.05 0.23 -0.04 2.09 2.37 1b22A3 GLU 42 HB3 0.04 0.10 0.20 -0.04 1.99 2.29 1b22A3 GLU 42 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.28 1b22A3 GLU 42 HG3 0.02 -0.03 0.11 -0.04 2.34 2.40 1b22A3 GLU 43 H 0.10 0.31 -0.33 -0.55 8.60 8.13 1b22A3 GLU 43 HA 0.04 0.09 0.48 -0.75 4.29 4.15 1b22A3 GLU 43 HB2 0.18 0.09 0.10 -0.04 2.09 2.41 1b22A3 GLU 43 HB3 0.09 -0.05 0.17 -0.04 1.99 2.16 1b22A3 GLU 43 HG2 0.07 -0.04 0.20 -0.04 2.34 2.52 1b22A3 GLU 43 HG3 0.06 -0.18 0.14 -0.04 2.34 2.31 1b22A3 ALA 44 H -0.04 0.11 -1.00 -0.55 8.40 6.92 1b22A3 ALA 44 HA -0.19 0.07 0.36 -0.75 4.34 3.82 1b22A3 ALA 44 HB3 -0.78 -0.03 -0.27 -0.04 1.41 0.28 1b22A3 GLY 45 H -0.32 0.03 0.12 -0.55 8.43 7.71 1b22A3 GLY 45 HA2 -0.25 -0.00 0.48 -0.51 4.01 3.73 1b22A3 GLY 45 HA3 -0.40 0.21 0.89 -0.51 4.01 4.20 1b22A3 PHE 46 H -0.05 0.15 0.00 -0.55 8.34 7.89 1b22A3 PHE 46 HA -0.28 0.16 0.34 -0.75 4.62 4.09 1b22A3 PHE 46 HB2 -0.08 -0.07 -0.17 -0.04 3.15 2.78 1b22A3 PHE 46 HB3 -0.09 0.01 -0.22 -0.04 3.06 2.71 1b22A3 PHE 46 HD2 -0.06 0.03 -0.18 -0.04 7.28 7.03 1b22A3 PHE 46 HE2 -0.01 0.11 -0.08 -0.04 7.38 7.37 1b22A3 PHE 46 HZ -0.01 0.08 -0.11 -0.04 7.32 7.24 1b22A3 HIS 47 H -0.75 0.14 -0.98 -0.55 8.41 6.27 1b22A3 HIS 47 HA 0.04 -0.01 0.18 -0.75 4.63 4.09 1b22A3 HIS 47 HB2 -0.00 -0.04 0.11 -0.04 3.26 3.30 1b22A3 HIS 47 HB3 0.01 0.01 -0.00 -0.04 3.20 3.18 1b22A3 HIS 47 HD2 -0.02 0.00 -0.01 -0.04 6.97 6.89 1b22A3 HIS 47 HE1 -0.09 -0.00 0.02 -0.04 7.75 7.63 1b22A3 THR 48 H 0.07 0.74 0.43 -0.55 8.28 8.97 1b22A3 THR 48 HA 0.06 -0.33 0.45 -0.75 4.39 3.82 1b22A3 THR 48 HB 0.10 0.25 0.46 -0.04 4.32 5.09 1b22A3 THR 48 HG23 0.03 0.01 -0.58 -0.04 1.22 0.63 1b22A3 VAL 49 H 0.03 0.19 0.26 -0.55 8.24 8.17 1b22A3 VAL 49 HA 0.04 0.10 0.35 -0.75 4.13 3.87 1b22A3 VAL 49 HB 0.05 0.08 0.19 -0.04 2.12 2.39 1b22A3 VAL 49 HG13 0.03 0.03 0.18 -0.04 0.97 1.17 1b22A3 VAL 49 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 1b22A3 GLU 50 H -0.01 -0.00 -0.80 -0.55 8.60 7.24 1b22A3 GLU 50 HA 0.09 0.07 0.15 -0.75 4.29 3.84 1b22A3 GLU 50 HB2 0.03 0.13 -0.02 -0.04 2.09 2.20 1b22A3 GLU 50 HB3 0.24 -0.01 -0.04 -0.04 1.99 2.13 1b22A3 GLU 50 HG2 -0.28 -0.08 -0.10 -0.04 2.34 1.84 1b22A3 GLU 50 HG3 -0.25 0.04 -0.16 -0.04 2.34 1.92 1b22A3 ALA 51 H 0.06 0.68 -0.43 -0.55 8.40 8.16 1b22A3 ALA 51 HA -0.02 -0.10 0.33 -0.75 4.34 3.80 1b22A3 ALA 51 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1b22A3 VAL 52 H 0.05 0.50 -0.29 -0.55 8.24 7.96 1b22A3 VAL 52 HA 0.01 0.03 0.97 -0.75 4.13 4.39 1b22A3 VAL 52 HB 0.04 0.03 0.13 -0.04 2.12 2.27 1b22A3 VAL 52 HG13 0.03 -0.02 0.00 -0.04 0.97 0.94 1b22A3 VAL 52 HG23 0.02 -0.05 -0.18 -0.04 0.95 0.69 1b22A3 ALA 53 H 0.07 0.22 0.13 -0.55 8.40 8.28 1b22A3 ALA 53 HA 0.08 0.06 0.38 -0.75 4.34 4.11 1b22A3 ALA 53 HB3 0.12 -0.03 -0.00 -0.04 1.41 1.46 1b22A3 TYR 54 H 0.15 0.08 0.05 -0.55 8.29 8.02 1b22A3 TYR 54 HA 0.03 -0.02 0.36 -0.75 4.56 4.18 1b22A3 TYR 54 HB2 0.07 -0.05 -0.78 -0.04 3.06 2.26 1b22A3 TYR 54 HB3 0.11 0.00 0.21 -0.04 2.98 3.26 1b22A3 TYR 54 HD2 0.02 -0.02 -0.08 -0.04 7.15 7.03 1b22A3 TYR 54 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 1b22A3 ALA 55 H 0.28 0.54 0.26 -0.55 8.40 8.93 1b22A3 ALA 55 HA 0.07 0.16 0.86 -0.75 4.34 4.67 1b22A3 ALA 55 HB3 0.19 -0.02 -0.04 -0.04 1.41 1.51 1b22A3 PRO 56 HA 0.00 0.21 0.52 -0.51 4.44 4.66 1b22A3 PRO 56 HB2 -0.01 -0.18 0.08 -0.04 2.28 2.13 1b22A3 PRO 56 HB3 0.00 0.13 0.12 -0.04 2.02 2.24 1b22A3 PRO 56 HG2 0.00 -0.14 0.17 -0.04 2.03 2.02 1b22A3 PRO 56 HG3 0.01 0.13 0.10 -0.04 2.03 2.22 1b22A3 PRO 56 HD2 0.04 0.09 0.22 -0.04 3.68 3.99 1b22A3 PRO 56 HD3 0.02 0.23 0.19 -0.04 3.65 4.05 1b22A3 LYS 57 H -0.03 0.28 0.26 -0.55 8.42 8.37 1b22A3 LYS 57 HA -0.16 0.12 0.36 -0.75 4.32 3.89 1b22A3 LYS 57 HB2 -0.04 -0.04 0.16 -0.04 1.87 1.91 1b22A3 LYS 57 HB3 -0.07 -0.14 0.02 -0.04 1.79 1.55 1b22A3 LYS 57 HG2 -0.09 -0.10 0.18 -0.04 1.46 1.41 1b22A3 LYS 57 HG3 -0.06 0.24 0.32 -0.04 1.46 1.92 1b22A3 LYS 57 HD2 -0.03 -0.18 0.03 -0.04 1.69 1.47 1b22A3 LYS 57 HD3 -0.02 0.09 0.09 -0.04 1.68 1.79 1b22A3 LYS 57 HE2 -0.00 0.08 0.20 -0.04 2.99 3.23 1b22A3 LYS 57 HE3 -0.02 -0.14 0.18 -0.04 2.99 2.97 1b22A3 LYS 58 H -0.04 0.06 -0.54 -0.55 8.42 7.35 1b22A3 LYS 58 HA -0.04 -0.01 0.41 -0.75 4.32 3.93 1b22A3 LYS 58 HB2 -0.02 0.06 0.04 -0.04 1.87 1.91 1b22A3 LYS 58 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1b22A3 LYS 58 HG2 -0.01 -0.13 -0.02 -0.04 1.46 1.25 1b22A3 LYS 58 HG3 -0.01 0.11 -0.39 -0.04 1.46 1.13 1b22A3 LYS 58 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1b22A3 LYS 58 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1b22A3 LYS 58 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1b22A3 LYS 58 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 1b22A3 GLU 59 H -0.03 0.28 -0.19 -0.55 8.60 8.11 1b22A3 GLU 59 HA -0.01 0.13 0.49 -0.75 4.29 4.14 1b22A3 GLU 59 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 1b22A3 GLU 59 HB3 0.01 0.10 0.18 -0.04 1.99 2.23 1b22A3 GLU 59 HG2 0.05 0.01 -0.09 -0.04 2.34 2.27 1b22A3 GLU 59 HG3 0.03 0.03 -0.21 -0.04 2.34 2.14 1b22A3 LEU 60 H -0.07 0.40 -0.10 -0.55 8.37 8.06 1b22A3 LEU 60 HA 0.04 0.13 0.31 -0.75 4.35 4.07 1b22A3 LEU 60 HB2 -0.53 0.06 -0.02 -0.04 1.64 1.11 1b22A3 LEU 60 HB3 -0.35 0.09 0.02 -0.04 1.64 1.35 1b22A3 LEU 60 HG -0.36 -0.13 -0.05 -0.04 1.64 1.06 1b22A3 LEU 60 HD13 -0.16 -0.02 -0.33 -0.04 0.93 0.39 1b22A3 LEU 60 HD23 -1.48 0.02 -0.08 -0.04 0.89 -0.69 1b22A3 ILE 61 H -0.14 0.38 -0.18 -0.55 8.25 7.76 1b22A3 ILE 61 HA -0.07 -0.06 0.29 -0.75 4.18 3.59 1b22A3 ILE 61 HB -0.05 -0.30 -0.13 -0.04 1.89 1.37 1b22A3 ILE 61 HG12 -0.05 -0.18 0.08 -0.04 1.49 1.30 1b22A3 ILE 61 HG13 -0.06 -0.14 -0.34 -0.04 1.21 0.62 1b22A3 ILE 61 HG23 -0.11 -0.05 0.13 -0.04 0.93 0.85 1b22A3 ILE 61 HD13 -0.03 -0.02 -0.50 -0.04 0.88 0.30 1b22A3 ASN 62 H -0.03 0.16 -1.20 -0.55 8.53 6.92 1b22A3 ASN 62 HA -0.01 -0.03 0.23 -0.75 4.76 4.20 1b22A3 ASN 62 HB2 -0.01 0.07 0.25 -0.04 2.88 3.15 1b22A3 ASN 62 HB3 0.01 0.13 0.06 -0.04 2.79 2.94 1b22A3 ASN 62 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1b22A3 ASN 62 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.68 1b22A3 ILE 63 H 0.00 0.73 -0.69 -0.55 8.25 7.74 1b22A3 ILE 63 HA 0.03 0.04 0.38 -0.75 4.18 3.87 1b22A3 ILE 63 HB 0.03 -0.06 0.18 -0.04 1.89 1.99 1b22A3 ILE 63 HG12 0.07 -0.01 0.09 -0.04 1.49 1.60 1b22A3 ILE 63 HG13 0.06 0.01 0.09 -0.04 1.21 1.33 1b22A3 ILE 63 HG23 0.04 -0.02 0.00 -0.04 0.93 0.90 1b22A3 ILE 63 HD13 0.15 -0.05 0.01 -0.04 0.88 0.96 1b22A3 LYS 64 H 0.01 0.06 0.08 -0.55 8.42 8.02 1b22A3 LYS 64 HA 0.01 0.07 0.39 -0.75 4.32 4.03 1b22A3 LYS 64 HB2 0.01 -0.01 0.12 -0.04 1.87 1.96 1b22A3 LYS 64 HB3 0.00 -0.12 0.11 -0.04 1.79 1.74 1b22A3 LYS 64 HG2 0.00 -0.08 -0.03 -0.04 1.46 1.32 1b22A3 LYS 64 HG3 0.00 0.02 -0.35 -0.04 1.46 1.09 1b22A3 LYS 64 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1b22A3 LYS 64 HD3 0.01 0.12 0.23 -0.04 1.68 1.99 1b22A3 LYS 64 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1b22A3 LYS 64 HE3 0.01 -0.07 0.03 -0.04 2.99 2.92 1b22A3 GLY 65 H -0.00 0.23 -0.54 -0.55 8.43 7.57 1b22A3 GLY 65 HA2 -0.00 0.09 0.19 -0.51 4.01 3.78 1b22A3 GLY 65 HA3 -0.00 0.15 0.86 -0.51 4.01 4.51 1b22A3 ILE 66 H -0.01 0.32 0.01 -0.55 8.25 8.02 1b22A3 ILE 66 HA -0.01 0.18 0.59 -0.75 4.18 4.19 1b22A3 ILE 66 HB -0.03 -0.05 0.22 -0.04 1.89 1.99 1b22A3 ILE 66 HG12 -0.01 -0.00 -0.03 -0.04 1.49 1.41 1b22A3 ILE 66 HG13 -0.01 0.05 -0.19 -0.04 1.21 1.02 1b22A3 ILE 66 HG23 -0.02 -0.05 0.10 -0.04 0.93 0.92 1b22A3 ILE 66 HD13 -0.02 0.00 0.07 -0.04 0.88 0.90 1b22A3 SER 67 H -0.03 0.01 0.13 -0.55 8.46 8.02 1b22A3 SER 67 HA -0.03 0.20 0.32 -0.75 4.49 4.22 1b22A3 SER 67 HB2 -0.02 -0.08 0.21 -0.04 3.95 4.01 1b22A3 SER 67 HB3 -0.02 0.51 0.09 -0.04 3.93 4.48 1b22A3 GLU 68 H -0.02 0.31 0.11 -0.55 8.60 8.45 1b22A3 GLU 68 HA -0.03 -0.04 0.40 -0.75 4.29 3.86 1b22A3 GLU 68 HB2 -0.02 0.06 0.09 -0.04 2.09 2.18 1b22A3 GLU 68 HB3 -0.02 0.06 0.05 -0.04 1.99 2.04 1b22A3 GLU 68 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 1b22A3 GLU 68 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1b22A3 ALA 69 H -0.02 0.00 -0.68 -0.55 8.40 7.15 1b22A3 ALA 69 HA -0.01 0.13 0.27 -0.75 4.34 3.97 1b22A3 ALA 69 HB3 -0.02 0.01 0.06 -0.04 1.41 1.43 1b22A3 LYS 70 H -0.02 0.06 0.01 -0.55 8.42 7.91 1b22A3 LYS 70 HA -0.02 0.10 0.59 -0.75 4.32 4.24 1b22A3 LYS 70 HB2 -0.03 0.06 -0.03 -0.04 1.87 1.83 1b22A3 LYS 70 HB3 -0.01 -0.15 -0.04 -0.04 1.79 1.55 1b22A3 LYS 70 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.41 1b22A3 LYS 70 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.48 1b22A3 LYS 70 HD2 -0.01 0.06 -0.05 -0.04 1.69 1.65 1b22A3 LYS 70 HD3 -0.00 -0.10 -0.26 -0.04 1.68 1.27 1b22A3 LYS 70 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1b22A3 LYS 70 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1b22A3 ALA 71 H -0.05 0.18 -0.02 -0.55 8.40 7.96 1b22A3 ALA 71 HA -0.07 0.03 0.39 -0.75 4.34 3.94 1b22A3 ALA 71 HB3 -0.08 0.12 0.12 -0.04 1.41 1.53 1b22A3 ASP 72 H -0.03 0.08 0.03 -0.55 8.40 7.93 1b22A3 ASP 72 HA -0.02 0.00 0.42 -0.75 4.63 4.28 1b22A3 ASP 72 HB2 -0.02 -0.21 0.32 -0.04 2.71 2.75 1b22A3 ASP 72 HB3 -0.02 0.10 0.02 -0.04 2.70 2.76 1b22A3 LYS 73 H -0.02 0.45 -0.32 -0.55 8.42 7.98 1b22A3 LYS 73 HA -0.01 0.01 0.35 -0.75 4.32 3.91 1b22A3 LYS 73 HB2 -0.01 0.27 0.30 -0.04 1.87 2.38 1b22A3 LYS 73 HB3 -0.01 0.07 0.23 -0.04 1.79 2.04 1b22A3 LYS 73 HG2 -0.01 -0.16 0.08 -0.04 1.46 1.34 1b22A3 LYS 73 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1b22A3 LYS 73 HD2 -0.01 0.03 0.11 -0.04 1.69 1.78 1b22A3 LYS 73 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 1b22A3 LYS 73 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 1b22A3 LYS 73 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 1b22A3 ILE 74 H -0.02 0.52 -0.59 -0.55 8.25 7.61 1b22A3 ILE 74 HA 0.00 -0.03 0.55 -0.75 4.18 3.94 1b22A3 ILE 74 HB -0.01 0.38 0.33 -0.04 1.89 2.54 1b22A3 ILE 74 HG12 0.00 -0.12 0.08 -0.04 1.49 1.41 1b22A3 ILE 74 HG13 -0.01 0.27 0.13 -0.04 1.21 1.56 1b22A3 ILE 74 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 1b22A3 ILE 74 HD13 -0.00 -0.04 0.02 -0.04 0.88 0.82 1b22A3 LEU 75 H -0.01 0.37 0.15 -0.55 8.37 8.33 1b22A3 LEU 75 HA 0.01 -0.07 0.34 -0.75 4.35 3.88 1b22A3 LEU 75 HB2 -0.01 0.11 0.24 -0.04 1.64 1.93 1b22A3 LEU 75 HB3 -0.00 -0.00 0.04 -0.04 1.64 1.64 1b22A3 LEU 75 HG 0.01 -0.08 0.05 -0.04 1.64 1.58 1b22A3 LEU 75 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1b22A3 LEU 75 HD23 0.01 -0.03 0.07 -0.04 0.89 0.90 1b22A3 ALA 76 H -0.01 0.30 -0.93 -0.55 8.40 7.21 1b22A3 ALA 76 HA -0.03 0.06 0.43 -0.75 4.34 4.04 1b22A3 ALA 76 HB3 -0.02 0.02 0.07 -0.04 1.41 1.45 1b22A3 GLU 77 H -0.01 0.37 0.11 -0.55 8.60 8.53 1b22A3 GLU 77 HA -0.00 0.09 0.34 -0.75 4.29 3.96 1b22A3 GLU 77 HB2 0.00 0.01 0.22 -0.04 2.09 2.28 1b22A3 GLU 77 HB3 0.00 0.02 -0.03 -0.04 1.99 1.94 1b22A3 GLU 77 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1b22A3 GLU 77 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 1b22A3 ALA 78 H 0.01 0.57 -0.13 -0.55 8.40 8.31 1b22A3 ALA 78 HA 0.02 0.04 0.35 -0.75 4.34 3.99 1b22A3 ALA 78 HB3 0.02 0.03 -0.02 -0.04 1.41 1.41 1b22A3 ALA 79 H 0.01 0.44 -0.26 -0.55 8.40 8.04 1b22A3 ALA 79 HA 0.05 -0.09 0.37 -0.75 4.34 3.92 1b22A3 ALA 79 HB3 -0.04 0.03 0.15 -0.04 1.41 1.51 1b22A3 LYS 80 H -0.00 0.26 -0.82 -0.55 8.42 7.30 1b22A3 LYS 80 HA -0.00 0.14 0.84 -0.75 4.32 4.55 1b22A3 LYS 80 HB2 -0.01 0.11 0.07 -0.04 1.87 1.99 1b22A3 LYS 80 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 1b22A3 LYS 80 HG2 -0.05 0.05 -0.32 -0.04 1.46 1.11 1b22A3 LYS 80 HG3 -0.04 0.02 -0.08 -0.04 1.46 1.32 1b22A3 LYS 80 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.52 1b22A3 LYS 80 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 1b22A3 LYS 80 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1b22A3 LYS 80 HE3 -0.03 0.10 0.05 -0.04 2.99 3.07 1b22A3 LEU 81 H 0.02 0.24 -0.11 -0.55 8.37 7.97 1b22A3 LEU 81 HA 0.01 0.12 0.70 -0.75 4.35 4.43 1b22A3 LEU 81 HB2 0.01 0.09 -0.24 -0.04 1.64 1.45 1b22A3 LEU 81 HB3 0.01 -0.14 -0.12 -0.04 1.64 1.35 1b22A3 LEU 81 HG 0.01 0.00 0.09 -0.04 1.64 1.69 1b22A3 LEU 81 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1b22A3 LEU 81 HD23 0.01 -0.04 -0.13 -0.04 0.89 0.69 1b22A3 VAL 82 H 0.02 0.60 0.32 -0.55 8.24 8.64 1b22A3 VAL 82 HA 0.02 0.06 0.53 -0.75 4.13 3.99 1b22A3 VAL 82 HB 0.03 0.05 0.20 -0.04 2.12 2.36 1b22A3 VAL 82 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1b22A3 VAL 82 HG23 0.02 -0.05 0.02 -0.04 0.95 0.91 1b22A3 PRO 83 HA 0.03 0.02 0.48 -0.51 4.44 4.46 1b22A3 PRO 83 HB2 0.06 0.02 0.11 -0.04 2.28 2.43 1b22A3 PRO 83 HB3 0.08 -0.04 0.07 -0.04 2.02 2.09 1b22A3 PRO 83 HG2 0.05 0.06 -0.01 -0.04 2.03 2.09 1b22A3 PRO 83 HG3 0.09 0.11 0.07 -0.04 2.03 2.26 1b22A3 PRO 83 HD2 0.03 -0.02 -0.24 -0.04 3.68 3.41 1b22A3 PRO 83 HD3 0.05 0.17 0.17 -0.04 3.65 3.99 1b22A3 MET 84 H 0.02 0.34 0.15 -0.55 8.47 8.44 1b22A3 MET 84 HA 0.02 0.01 0.34 -0.75 4.52 4.13 1b22A3 MET 84 HB2 0.02 0.09 -0.89 -0.04 2.15 1.32 1b22A3 MET 84 HB3 0.01 -0.00 -0.03 -0.04 2.03 1.97 1b22A3 MET 84 HG2 0.01 -0.05 0.12 -0.04 2.63 2.67 1b22A3 MET 84 HG3 0.01 0.02 0.00 -0.04 2.56 2.56 1b22A3 MET 84 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1b22A3 GLY 85 H 0.01 0.03 0.08 -0.55 8.43 8.00 1b22A3 GLY 85 HA2 0.01 0.02 0.21 -0.51 4.01 3.73 1b22A3 GLY 85 HA3 0.01 0.24 0.62 -0.51 4.01 4.37