============================================================================= 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 -18.252 -0.258 -1.575 -99.200 -91.000 PHE 31 1.000 4.708 0.371 -6.405 -99.200 -91.000 HIS 32 0.900 4.951 8.247 -3.930 -99.200 -91.000 TYR 39 0.840 -1.063 2.973 -13.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b22A22 GLU 16 H 0.00 0.21 -0.09 -0.55 8.60 8.18 1b22A22 GLU 16 HA -0.00 -0.10 0.14 -0.75 4.29 3.57 1b22A22 GLU 16 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.08 1b22A22 GLU 16 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 1b22A22 GLU 16 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1b22A22 GLU 16 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.25 1b22A22 GLU 17 H -0.00 0.05 0.05 -0.55 8.60 8.15 1b22A22 GLU 17 HA 0.00 -0.01 0.36 -0.75 4.29 3.88 1b22A22 GLU 17 HB2 0.00 -0.03 -0.61 -0.04 2.09 1.42 1b22A22 GLU 17 HB3 0.01 0.06 0.21 -0.04 1.99 2.23 1b22A22 GLU 17 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1b22A22 GLU 17 HG3 -0.00 -0.10 0.01 -0.04 2.34 2.21 1b22A22 GLU 18 H 0.01 -0.05 -0.02 -0.55 8.60 7.99 1b22A22 GLU 18 HA 0.02 0.07 0.41 -0.75 4.29 4.04 1b22A22 GLU 18 HB2 0.01 -0.17 0.05 -0.04 2.09 1.95 1b22A22 GLU 18 HB3 0.02 0.09 -0.03 -0.04 1.99 2.04 1b22A22 GLU 18 HG2 0.03 0.15 0.03 -0.04 2.34 2.51 1b22A22 GLU 18 HG3 0.03 -0.00 0.12 -0.04 2.34 2.45 1b22A22 SER 19 H 0.05 0.13 0.22 -0.55 8.46 8.32 1b22A22 SER 19 HA 0.05 0.16 0.85 -0.75 4.49 4.79 1b22A22 SER 19 HB2 0.06 -0.00 0.08 -0.04 3.95 4.05 1b22A22 SER 19 HB3 0.11 -0.05 0.06 -0.04 3.93 4.01 1b22A22 PHE 20 H 0.08 0.04 0.09 -0.55 8.34 8.00 1b22A22 PHE 20 HA -0.00 -0.10 0.42 -0.75 4.62 4.18 1b22A22 PHE 20 HB2 -0.00 -0.11 -0.37 -0.04 3.15 2.62 1b22A22 PHE 20 HB3 -0.00 0.16 0.22 -0.04 3.06 3.40 1b22A22 PHE 20 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.20 1b22A22 PHE 20 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.33 1b22A22 PHE 20 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1b22A22 GLY 21 H -0.20 -0.03 0.03 -0.55 8.43 7.68 1b22A22 GLY 21 HA2 0.02 -0.02 0.40 -0.51 4.01 3.89 1b22A22 GLY 21 HA3 0.07 0.28 0.86 -0.51 4.01 4.72 1b22A22 PRO 22 HA -0.02 0.07 0.41 -0.51 4.44 4.39 1b22A22 PRO 22 HB2 -0.00 -0.09 0.16 -0.04 2.28 2.30 1b22A22 PRO 22 HB3 -0.03 -0.00 0.14 -0.04 2.02 2.09 1b22A22 PRO 22 HG2 0.00 0.20 0.07 -0.04 2.03 2.26 1b22A22 PRO 22 HG3 -0.01 0.00 0.11 -0.04 2.03 2.08 1b22A22 PRO 22 HD2 0.01 0.22 0.19 -0.04 3.68 4.07 1b22A22 PRO 22 HD3 -0.03 0.03 0.19 -0.04 3.65 3.80 1b22A22 GLN 23 H 0.00 0.03 0.08 -0.55 8.47 8.04 1b22A22 GLN 23 HA 0.02 0.28 0.62 -0.75 4.36 4.52 1b22A22 GLN 23 HB2 0.01 0.04 0.03 -0.04 2.15 2.19 1b22A22 GLN 23 HB3 0.02 -0.16 0.23 -0.04 2.02 2.07 1b22A22 GLN 23 HG2 0.01 -0.11 -0.09 -0.04 2.40 2.17 1b22A22 GLN 23 HG3 0.02 0.09 -0.03 -0.04 2.39 2.42 1b22A22 GLN 23 HE21 0.01 -0.15 -0.09 -0.04 6.97 6.70 1b22A22 GLN 23 HE22 0.01 0.10 -0.15 -0.04 7.69 7.61 1b22A22 PRO 24 HA 0.03 -0.12 0.47 -0.51 4.44 4.30 1b22A22 PRO 24 HB2 0.02 0.00 0.24 -0.04 2.28 2.50 1b22A22 PRO 24 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 1b22A22 PRO 24 HG2 0.02 0.18 0.04 -0.04 2.03 2.23 1b22A22 PRO 24 HG3 0.01 0.10 0.07 -0.04 2.03 2.18 1b22A22 PRO 24 HD2 0.02 0.40 -0.31 -0.04 3.68 3.74 1b22A22 PRO 24 HD3 0.01 -0.04 0.03 -0.04 3.65 3.60 1b22A22 ILE 25 H 0.04 1.05 -0.03 -0.55 8.25 8.76 1b22A22 ILE 25 HA 0.03 0.12 0.28 -0.75 4.18 3.86 1b22A22 ILE 25 HB 0.04 -0.13 0.05 -0.04 1.89 1.82 1b22A22 ILE 25 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.42 1b22A22 ILE 25 HG13 0.07 -0.11 -0.33 -0.04 1.21 0.80 1b22A22 ILE 25 HG23 0.03 0.05 -0.11 -0.04 0.93 0.86 1b22A22 ILE 25 HD13 0.07 0.02 0.05 -0.04 0.88 0.98 1b22A22 SER 26 H 0.05 -0.06 -0.73 -0.55 8.46 7.18 1b22A22 SER 26 HA 0.12 0.17 -0.17 -0.75 4.49 3.86 1b22A22 SER 26 HB2 0.09 0.17 0.13 -0.04 3.95 4.30 1b22A22 SER 26 HB3 0.05 -0.07 0.04 -0.04 3.93 3.91 1b22A22 ARG 27 H 0.04 0.18 -0.17 -0.55 8.46 7.97 1b22A22 ARG 27 HA 0.03 0.08 0.34 -0.75 4.34 4.03 1b22A22 ARG 27 HB2 0.02 0.01 0.05 -0.04 1.90 1.93 1b22A22 ARG 27 HB3 0.03 0.03 0.04 -0.04 1.80 1.85 1b22A22 ARG 27 HG2 0.02 0.03 -0.41 -0.04 1.67 1.27 1b22A22 ARG 27 HG3 0.02 0.01 -0.01 -0.04 1.67 1.64 1b22A22 ARG 27 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1b22A22 ARG 27 HD3 0.01 0.03 -0.09 -0.04 3.22 3.14 1b22A22 LEU 28 H 0.03 0.07 -0.39 -0.55 8.37 7.54 1b22A22 LEU 28 HA 0.02 0.11 0.31 -0.75 4.35 4.05 1b22A22 LEU 28 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 1b22A22 LEU 28 HB3 0.03 -0.12 0.04 -0.04 1.64 1.55 1b22A22 LEU 28 HG 0.02 0.02 -0.04 -0.04 1.64 1.59 1b22A22 LEU 28 HD13 0.02 0.02 -0.07 -0.04 0.93 0.85 1b22A22 LEU 28 HD23 0.02 0.06 -0.29 -0.04 0.89 0.64 1b22A22 GLU 29 H 0.05 0.43 0.05 -0.55 8.60 8.58 1b22A22 GLU 29 HA 0.03 -0.12 0.64 -0.75 4.29 4.09 1b22A22 GLU 29 HB2 0.05 -0.18 -0.03 -0.04 2.09 1.89 1b22A22 GLU 29 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 1b22A22 GLU 29 HG2 0.09 -0.02 -0.16 -0.04 2.34 2.21 1b22A22 GLU 29 HG3 0.09 0.15 0.00 -0.04 2.34 2.53 1b22A22 GLN 30 H 0.07 0.43 -0.06 -0.55 8.47 8.36 1b22A22 GLN 30 HA 0.04 -0.02 0.38 -0.75 4.36 4.01 1b22A22 GLN 30 HB2 0.11 -0.12 0.19 -0.04 2.15 2.29 1b22A22 GLN 30 HB3 0.04 0.13 0.05 -0.04 2.02 2.19 1b22A22 GLN 30 HG2 -0.06 -0.00 0.10 -0.04 2.40 2.39 1b22A22 GLN 30 HG3 -0.14 -0.04 0.04 -0.04 2.39 2.21 1b22A22 GLN 30 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1b22A22 GLN 30 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 1b22A22 CYS 31 H 0.03 0.20 -0.62 -0.55 8.50 7.56 1b22A22 CYS 31 HA 0.00 0.03 0.46 -0.75 4.58 4.32 1b22A22 CYS 31 HB2 0.01 -0.06 0.15 -0.04 2.97 3.04 1b22A22 CYS 31 HB3 0.02 0.15 0.04 -0.04 2.97 3.14 1b22A22 GLY 32 H 0.02 0.06 -0.62 -0.55 8.43 7.35 1b22A22 GLY 32 HA2 0.01 -0.08 0.26 -0.51 4.01 3.70 1b22A22 GLY 32 HA3 0.01 0.19 0.94 -0.51 4.01 4.63 1b22A22 ILE 33 H 0.02 -0.03 0.27 -0.55 8.25 7.95 1b22A22 ILE 33 HA 0.01 0.20 0.54 -0.75 4.18 4.18 1b22A22 ILE 33 HB 0.02 0.28 -0.37 -0.04 1.89 1.78 1b22A22 ILE 33 HG12 0.01 -0.14 0.04 -0.04 1.49 1.36 1b22A22 ILE 33 HG13 0.01 0.14 0.06 -0.04 1.21 1.39 1b22A22 ILE 33 HG23 0.02 -0.06 0.06 -0.04 0.93 0.92 1b22A22 ILE 33 HD13 0.02 0.02 -0.09 -0.04 0.88 0.78 1b22A22 ASN 34 H 0.01 0.01 0.09 -0.55 8.53 8.09 1b22A22 ASN 34 HA 0.01 0.29 0.55 -0.75 4.76 4.86 1b22A22 ASN 34 HB2 0.01 -0.12 0.16 -0.04 2.88 2.89 1b22A22 ASN 34 HB3 0.01 -0.05 0.23 -0.04 2.79 2.93 1b22A22 ASN 34 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 1b22A22 ASN 34 HD22 0.01 0.07 0.00 -0.04 7.74 7.77 1b22A22 ALA 35 H 0.01 0.21 0.12 -0.55 8.40 8.18 1b22A22 ALA 35 HA 0.01 0.14 0.31 -0.75 4.34 4.04 1b22A22 ALA 35 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1b22A22 ASN 36 H 0.01 -0.02 -0.81 -0.55 8.53 7.16 1b22A22 ASN 36 HA 0.01 -0.09 0.30 -0.75 4.76 4.24 1b22A22 ASN 36 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 1b22A22 ASN 36 HB3 0.03 0.03 -0.07 -0.04 2.79 2.74 1b22A22 ASN 36 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.88 1b22A22 ASN 36 HD22 -0.00 0.68 0.10 -0.04 7.74 8.47 1b22A22 ASP 37 H 0.03 0.12 -0.10 -0.55 8.40 7.91 1b22A22 ASP 37 HA 0.05 -0.01 0.20 -0.75 4.63 4.11 1b22A22 ASP 37 HB2 0.03 0.14 0.20 -0.04 2.71 3.03 1b22A22 ASP 37 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 1b22A22 VAL 38 H 0.02 0.12 -0.50 -0.55 8.24 7.33 1b22A22 VAL 38 HA 0.02 0.06 0.34 -0.75 4.13 3.79 1b22A22 VAL 38 HB 0.02 -0.01 0.24 -0.04 2.12 2.32 1b22A22 VAL 38 HG13 0.01 0.00 -0.04 -0.04 0.97 0.91 1b22A22 VAL 38 HG23 0.01 -0.00 -0.00 -0.04 0.95 0.92 1b22A22 LYS 39 H 0.02 0.28 0.16 -0.55 8.42 8.33 1b22A22 LYS 39 HA 0.04 0.17 0.70 -0.75 4.32 4.47 1b22A22 LYS 39 HB2 0.02 -0.07 0.05 -0.04 1.87 1.83 1b22A22 LYS 39 HB3 0.02 0.08 0.08 -0.04 1.79 1.92 1b22A22 LYS 39 HG2 0.01 -0.05 0.21 -0.04 1.46 1.59 1b22A22 LYS 39 HG3 0.00 -0.13 -0.00 -0.04 1.46 1.29 1b22A22 LYS 39 HD2 0.01 0.06 0.13 -0.04 1.69 1.85 1b22A22 LYS 39 HD3 0.00 -0.12 -0.01 -0.04 1.68 1.52 1b22A22 LYS 39 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.87 1b22A22 LYS 39 HE3 0.01 0.06 0.00 -0.04 2.99 3.02 1b22A22 LYS 40 H 0.03 0.48 0.13 -0.55 8.42 8.51 1b22A22 LYS 40 HA 0.00 -0.03 0.28 -0.75 4.32 3.82 1b22A22 LYS 40 HB2 0.03 -0.11 0.04 -0.04 1.87 1.79 1b22A22 LYS 40 HB3 0.08 0.02 -0.33 -0.04 1.79 1.52 1b22A22 LYS 40 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 1b22A22 LYS 40 HG3 0.01 -0.05 -0.14 -0.04 1.46 1.23 1b22A22 LYS 40 HD2 0.04 -0.00 -0.16 -0.04 1.69 1.53 1b22A22 LYS 40 HD3 -0.03 0.04 -0.08 -0.04 1.68 1.57 1b22A22 LYS 40 HE2 0.06 0.02 -0.15 -0.04 2.99 2.89 1b22A22 LYS 40 HE3 0.08 -0.07 -0.27 -0.04 2.99 2.68 1b22A22 LEU 41 H 0.11 0.37 -0.40 -0.55 8.37 7.90 1b22A22 LEU 41 HA 0.26 -0.23 0.57 -0.75 4.35 4.20 1b22A22 LEU 41 HB2 0.24 -0.05 -0.02 -0.04 1.64 1.77 1b22A22 LEU 41 HB3 0.15 -0.11 -0.10 -0.04 1.64 1.54 1b22A22 LEU 41 HG 0.07 0.17 0.10 -0.04 1.64 1.94 1b22A22 LEU 41 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.63 1b22A22 LEU 41 HD23 0.03 -0.06 0.01 -0.04 0.89 0.83 1b22A22 GLU 42 H 0.09 0.36 -0.21 -0.55 8.60 8.29 1b22A22 GLU 42 HA 0.05 0.04 0.34 -0.75 4.29 3.97 1b22A22 GLU 42 HB2 0.04 0.06 0.26 -0.04 2.09 2.41 1b22A22 GLU 42 HB3 0.05 -0.01 0.29 -0.04 1.99 2.28 1b22A22 GLU 42 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 1b22A22 GLU 42 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 1b22A22 GLU 43 H 0.13 0.43 -0.35 -0.55 8.60 8.26 1b22A22 GLU 43 HA 0.10 -0.03 0.34 -0.75 4.29 3.95 1b22A22 GLU 43 HB2 0.26 0.20 0.13 -0.04 2.09 2.63 1b22A22 GLU 43 HB3 0.34 -0.06 0.05 -0.04 1.99 2.27 1b22A22 GLU 43 HG2 0.07 -0.09 0.09 -0.04 2.34 2.37 1b22A22 GLU 43 HG3 0.07 -0.04 0.14 -0.04 2.34 2.47 1b22A22 ALA 44 H 0.34 -0.10 -0.05 -0.55 8.40 8.05 1b22A22 ALA 44 HA -0.04 0.25 0.85 -0.75 4.34 4.65 1b22A22 ALA 44 HB3 -0.46 -0.04 -0.06 -0.04 1.41 0.81 1b22A22 GLY 45 H 0.01 -0.23 0.18 -0.55 8.43 7.84 1b22A22 GLY 45 HA2 0.23 0.13 0.39 -0.51 4.01 4.25 1b22A22 GLY 45 HA3 -0.01 0.24 0.94 -0.51 4.01 4.67 1b22A22 PHE 46 H 0.17 0.11 0.21 -0.55 8.34 8.27 1b22A22 PHE 46 HA -0.13 0.10 0.30 -0.75 4.62 4.14 1b22A22 PHE 46 HB2 -0.00 0.04 -0.07 -0.04 3.15 3.08 1b22A22 PHE 46 HB3 -0.02 -0.03 0.03 -0.04 3.06 3.01 1b22A22 PHE 46 HD2 0.01 0.22 0.11 -0.04 7.28 7.58 1b22A22 PHE 46 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 1b22A22 PHE 46 HZ -0.00 0.06 -0.05 -0.04 7.32 7.29 1b22A22 HIS 47 H -0.04 0.10 -1.05 -0.55 8.41 6.88 1b22A22 HIS 47 HA 0.07 -0.07 0.17 -0.75 4.63 4.05 1b22A22 HIS 47 HB2 0.03 0.03 0.13 -0.04 3.26 3.41 1b22A22 HIS 47 HB3 0.04 -0.03 0.01 -0.04 3.20 3.18 1b22A22 HIS 47 HD2 0.00 -0.08 0.11 -0.04 6.97 6.96 1b22A22 HIS 47 HE1 -0.06 0.04 0.10 -0.04 7.75 7.79 1b22A22 THR 48 H 0.05 0.77 0.52 -0.55 8.28 9.07 1b22A22 THR 48 HA 0.04 -0.28 0.37 -0.75 4.39 3.77 1b22A22 THR 48 HB 0.03 0.28 0.38 -0.04 4.32 4.97 1b22A22 THR 48 HG23 -0.26 0.06 -0.54 -0.04 1.22 0.44 1b22A22 VAL 49 H 0.03 0.15 0.15 -0.55 8.24 8.02 1b22A22 VAL 49 HA 0.03 0.15 0.20 -0.75 4.13 3.75 1b22A22 VAL 49 HB 0.02 0.06 -0.02 -0.04 2.12 2.14 1b22A22 VAL 49 HG13 0.02 -0.01 0.00 -0.04 0.97 0.94 1b22A22 VAL 49 HG23 0.04 0.01 -0.09 -0.04 0.95 0.88 1b22A22 GLU 50 H 0.05 -0.02 -0.87 -0.55 8.60 7.22 1b22A22 GLU 50 HA 0.20 -0.01 0.24 -0.75 4.29 3.97 1b22A22 GLU 50 HB2 0.08 0.14 0.03 -0.04 2.09 2.29 1b22A22 GLU 50 HB3 0.39 -0.04 -0.02 -0.04 1.99 2.28 1b22A22 GLU 50 HG2 0.16 -0.05 -0.05 -0.04 2.34 2.36 1b22A22 GLU 50 HG3 -0.10 0.07 -0.10 -0.04 2.34 2.16 1b22A22 ALA 51 H 0.08 0.43 -0.53 -0.55 8.40 7.83 1b22A22 ALA 51 HA 0.02 -0.11 0.39 -0.75 4.34 3.89 1b22A22 ALA 51 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 1b22A22 VAL 52 H 0.04 0.52 -0.47 -0.55 8.24 7.77 1b22A22 VAL 52 HA 0.01 0.07 0.87 -0.75 4.13 4.32 1b22A22 VAL 52 HB -0.01 -0.02 0.14 -0.04 2.12 2.20 1b22A22 VAL 52 HG13 0.00 0.04 -0.24 -0.04 0.97 0.74 1b22A22 VAL 52 HG23 -0.01 0.04 0.03 -0.04 0.95 0.96 1b22A22 ALA 53 H 0.07 0.54 0.12 -0.55 8.40 8.59 1b22A22 ALA 53 HA -0.11 0.09 0.55 -0.75 4.34 4.12 1b22A22 ALA 53 HB3 -0.15 0.00 -0.12 -0.04 1.41 1.09 1b22A22 TYR 54 H -0.38 0.14 0.07 -0.55 8.29 7.56 1b22A22 TYR 54 HA 0.02 0.01 0.39 -0.75 4.56 4.22 1b22A22 TYR 54 HB2 0.07 0.21 -0.02 -0.04 3.06 3.27 1b22A22 TYR 54 HB3 0.04 0.01 0.05 -0.04 2.98 3.03 1b22A22 TYR 54 HD2 0.01 0.03 -0.11 -0.04 7.15 7.04 1b22A22 TYR 54 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 1b22A22 ALA 55 H 0.25 0.58 0.50 -0.55 8.40 9.18 1b22A22 ALA 55 HA 0.08 0.20 0.88 -0.75 4.34 4.75 1b22A22 ALA 55 HB3 0.14 -0.03 -0.00 -0.04 1.41 1.48 1b22A22 PRO 56 HA 0.00 0.16 0.50 -0.51 4.44 4.59 1b22A22 PRO 56 HB2 -0.01 -0.15 0.06 -0.04 2.28 2.14 1b22A22 PRO 56 HB3 0.00 0.14 0.10 -0.04 2.02 2.22 1b22A22 PRO 56 HG2 0.00 -0.10 0.15 -0.04 2.03 2.04 1b22A22 PRO 56 HG3 0.01 0.14 0.09 -0.04 2.03 2.23 1b22A22 PRO 56 HD2 0.03 0.09 0.22 -0.04 3.68 3.99 1b22A22 PRO 56 HD3 0.03 0.25 0.19 -0.04 3.65 4.09 1b22A22 LYS 57 H -0.03 0.29 0.24 -0.55 8.42 8.38 1b22A22 LYS 57 HA -0.14 0.08 0.40 -0.75 4.32 3.90 1b22A22 LYS 57 HB2 -0.07 -0.12 0.11 -0.04 1.87 1.76 1b22A22 LYS 57 HB3 -0.05 0.33 0.28 -0.04 1.79 2.31 1b22A22 LYS 57 HG2 -0.03 -0.08 -0.08 -0.04 1.46 1.23 1b22A22 LYS 57 HG3 -0.03 -0.02 -0.06 -0.04 1.46 1.31 1b22A22 LYS 57 HD2 -0.02 0.20 0.21 -0.04 1.69 2.04 1b22A22 LYS 57 HD3 -0.02 -0.10 0.12 -0.04 1.68 1.65 1b22A22 LYS 57 HE2 -0.01 -0.06 0.04 -0.04 2.99 2.92 1b22A22 LYS 57 HE3 -0.01 0.03 0.07 -0.04 2.99 3.03 1b22A22 LYS 58 H -0.03 0.07 -0.53 -0.55 8.42 7.37 1b22A22 LYS 58 HA -0.04 -0.01 0.37 -0.75 4.32 3.89 1b22A22 LYS 58 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.80 1b22A22 LYS 58 HB3 -0.02 0.10 -0.09 -0.04 1.79 1.75 1b22A22 LYS 58 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.38 1b22A22 LYS 58 HG3 -0.01 0.00 0.00 -0.04 1.46 1.41 1b22A22 LYS 58 HD2 -0.01 0.04 -0.07 -0.04 1.69 1.60 1b22A22 LYS 58 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1b22A22 LYS 58 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1b22A22 LYS 58 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1b22A22 GLU 59 H -0.04 0.46 -0.26 -0.55 8.60 8.22 1b22A22 GLU 59 HA -0.01 0.14 0.51 -0.75 4.29 4.17 1b22A22 GLU 59 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 1b22A22 GLU 59 HB3 -0.00 0.13 0.21 -0.04 1.99 2.29 1b22A22 GLU 59 HG2 0.04 -0.02 -0.11 -0.04 2.34 2.21 1b22A22 GLU 59 HG3 0.02 0.02 -0.23 -0.04 2.34 2.10 1b22A22 LEU 60 H -0.10 0.38 -0.06 -0.55 8.37 8.05 1b22A22 LEU 60 HA -0.06 0.10 0.30 -0.75 4.35 3.94 1b22A22 LEU 60 HB2 -0.83 0.05 0.03 -0.04 1.64 0.85 1b22A22 LEU 60 HB3 -0.38 0.05 0.08 -0.04 1.64 1.34 1b22A22 LEU 60 HG -0.40 -0.11 -0.02 -0.04 1.64 1.07 1b22A22 LEU 60 HD13 -0.36 0.01 -0.27 -0.04 0.93 0.28 1b22A22 LEU 60 HD23 -1.57 0.01 0.00 -0.04 0.89 -0.71 1b22A22 ILE 61 H -0.17 0.41 -0.13 -0.55 8.25 7.81 1b22A22 ILE 61 HA -0.08 -0.09 0.28 -0.75 4.18 3.54 1b22A22 ILE 61 HB -0.05 -0.25 -0.33 -0.04 1.89 1.22 1b22A22 ILE 61 HG12 -0.05 -0.15 0.09 -0.04 1.49 1.33 1b22A22 ILE 61 HG13 -0.07 -0.17 -0.47 -0.04 1.21 0.46 1b22A22 ILE 61 HG23 -0.11 -0.06 0.14 -0.04 0.93 0.87 1b22A22 ILE 61 HD13 -0.03 0.03 -0.41 -0.04 0.88 0.43 1b22A22 ASN 62 H -0.05 0.16 -1.07 -0.55 8.53 7.02 1b22A22 ASN 62 HA -0.01 -0.02 0.24 -0.75 4.76 4.21 1b22A22 ASN 62 HB2 -0.02 0.07 0.27 -0.04 2.88 3.16 1b22A22 ASN 62 HB3 -0.00 0.07 0.05 -0.04 2.79 2.87 1b22A22 ASN 62 HD21 -0.01 0.06 0.06 -0.04 7.03 7.10 1b22A22 ASN 62 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.68 1b22A22 ILE 63 H -0.02 0.80 -0.64 -0.55 8.25 7.84 1b22A22 ILE 63 HA 0.02 0.05 0.39 -0.75 4.18 3.88 1b22A22 ILE 63 HB 0.02 -0.10 0.20 -0.04 1.89 1.97 1b22A22 ILE 63 HG12 0.07 0.01 0.02 -0.04 1.49 1.55 1b22A22 ILE 63 HG13 0.04 0.07 0.08 -0.04 1.21 1.36 1b22A22 ILE 63 HG23 0.04 -0.01 0.01 -0.04 0.93 0.94 1b22A22 ILE 63 HD13 0.14 -0.06 -0.04 -0.04 0.88 0.88 1b22A22 LYS 64 H 0.01 0.06 0.11 -0.55 8.42 8.05 1b22A22 LYS 64 HA 0.01 0.07 0.36 -0.75 4.32 4.02 1b22A22 LYS 64 HB2 0.01 -0.11 0.15 -0.04 1.87 1.87 1b22A22 LYS 64 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1b22A22 LYS 64 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 1b22A22 LYS 64 HG3 0.02 -0.08 0.05 -0.04 1.46 1.40 1b22A22 LYS 64 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1b22A22 LYS 64 HD3 0.01 0.06 0.11 -0.04 1.68 1.82 1b22A22 LYS 64 HE2 0.01 0.04 0.01 -0.04 2.99 3.02 1b22A22 LYS 64 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1b22A22 GLY 65 H -0.00 0.21 -0.76 -0.55 8.43 7.33 1b22A22 GLY 65 HA2 -0.00 0.10 0.20 -0.51 4.01 3.79 1b22A22 GLY 65 HA3 -0.00 0.15 0.86 -0.51 4.01 4.51 1b22A22 ILE 66 H -0.01 0.18 -0.02 -0.55 8.25 7.85 1b22A22 ILE 66 HA -0.01 0.15 0.49 -0.75 4.18 4.06 1b22A22 ILE 66 HB -0.03 -0.08 0.21 -0.04 1.89 1.94 1b22A22 ILE 66 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 1b22A22 ILE 66 HG13 -0.01 0.08 -0.15 -0.04 1.21 1.09 1b22A22 ILE 66 HG23 -0.01 -0.07 0.09 -0.04 0.93 0.90 1b22A22 ILE 66 HD13 -0.02 0.04 0.08 -0.04 0.88 0.94 1b22A22 SER 67 H -0.03 -0.03 0.12 -0.55 8.46 7.98 1b22A22 SER 67 HA -0.04 0.15 0.27 -0.75 4.49 4.13 1b22A22 SER 67 HB2 -0.02 -0.11 0.22 -0.04 3.95 4.00 1b22A22 SER 67 HB3 -0.02 0.49 0.39 -0.04 3.93 4.76 1b22A22 GLU 68 H -0.02 0.32 0.09 -0.55 8.60 8.45 1b22A22 GLU 68 HA -0.02 0.01 0.32 -0.75 4.29 3.85 1b22A22 GLU 68 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 1b22A22 GLU 68 HB3 -0.01 0.09 -0.06 -0.04 1.99 1.97 1b22A22 GLU 68 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 1b22A22 GLU 68 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1b22A22 ALA 69 H -0.01 0.01 -0.74 -0.55 8.40 7.11 1b22A22 ALA 69 HA -0.01 0.14 0.28 -0.75 4.34 4.00 1b22A22 ALA 69 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 1b22A22 LYS 70 H -0.02 0.06 0.04 -0.55 8.42 7.94 1b22A22 LYS 70 HA -0.01 0.13 0.69 -0.75 4.32 4.38 1b22A22 LYS 70 HB2 -0.00 -0.09 -0.05 -0.04 1.87 1.70 1b22A22 LYS 70 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1b22A22 LYS 70 HG2 -0.03 0.11 -0.38 -0.04 1.46 1.12 1b22A22 LYS 70 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.35 1b22A22 LYS 70 HD2 -0.03 0.06 0.03 -0.04 1.69 1.70 1b22A22 LYS 70 HD3 -0.05 -0.17 0.18 -0.04 1.68 1.60 1b22A22 LYS 70 HE2 -0.09 0.04 -0.07 -0.04 2.99 2.83 1b22A22 LYS 70 HE3 -0.11 0.01 0.00 -0.04 2.99 2.85 1b22A22 ALA 71 H -0.04 0.18 0.07 -0.55 8.40 8.06 1b22A22 ALA 71 HA -0.05 0.05 0.39 -0.75 4.34 3.98 1b22A22 ALA 71 HB3 -0.06 0.11 0.06 -0.04 1.41 1.47 1b22A22 ASP 72 H -0.02 0.24 -0.45 -0.55 8.40 7.63 1b22A22 ASP 72 HA -0.01 0.06 0.64 -0.75 4.63 4.56 1b22A22 ASP 72 HB2 -0.01 -0.20 0.20 -0.04 2.71 2.65 1b22A22 ASP 72 HB3 -0.01 0.26 0.11 -0.04 2.70 3.02 1b22A22 LYS 73 H -0.01 0.19 -0.30 -0.55 8.42 7.75 1b22A22 LYS 73 HA 0.00 0.05 0.44 -0.75 4.32 4.05 1b22A22 LYS 73 HB2 -0.00 0.35 0.37 -0.04 1.87 2.55 1b22A22 LYS 73 HB3 0.00 -0.02 0.30 -0.04 1.79 2.03 1b22A22 LYS 73 HG2 0.01 -0.23 0.07 -0.04 1.46 1.26 1b22A22 LYS 73 HG3 0.01 0.00 0.14 -0.04 1.46 1.57 1b22A22 LYS 73 HD2 0.00 0.12 0.13 -0.04 1.69 1.90 1b22A22 LYS 73 HD3 0.00 -0.11 0.10 -0.04 1.68 1.63 1b22A22 LYS 73 HE2 0.00 0.04 0.06 -0.04 2.99 3.05 1b22A22 LYS 73 HE3 0.01 -0.03 0.10 -0.04 2.99 3.02 1b22A22 ILE 74 H -0.00 0.39 -0.50 -0.55 8.25 7.59 1b22A22 ILE 74 HA 0.01 0.08 0.64 -0.75 4.18 4.16 1b22A22 ILE 74 HB 0.02 0.03 -0.03 -0.04 1.89 1.86 1b22A22 ILE 74 HG12 -0.00 0.22 0.09 -0.04 1.49 1.76 1b22A22 ILE 74 HG13 -0.00 0.19 0.24 -0.04 1.21 1.59 1b22A22 ILE 74 HG23 0.02 -0.04 -0.04 -0.04 0.93 0.83 1b22A22 ILE 74 HD13 -0.00 -0.03 0.04 -0.04 0.88 0.84 1b22A22 LEU 75 H 0.00 0.34 0.05 -0.55 8.37 8.22 1b22A22 LEU 75 HA 0.01 0.09 0.34 -0.75 4.35 4.04 1b22A22 LEU 75 HB2 0.00 0.04 0.28 -0.04 1.64 1.91 1b22A22 LEU 75 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 1b22A22 LEU 75 HG 0.01 0.06 0.04 -0.04 1.64 1.71 1b22A22 LEU 75 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.95 1b22A22 LEU 75 HD23 0.01 -0.01 0.05 -0.04 0.89 0.89 1b22A22 ALA 76 H 0.01 0.28 -0.67 -0.55 8.40 7.47 1b22A22 ALA 76 HA 0.01 0.15 0.61 -0.75 4.34 4.35 1b22A22 ALA 76 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 1b22A22 GLU 77 H 0.01 0.38 0.03 -0.55 8.60 8.47 1b22A22 GLU 77 HA 0.01 0.06 0.46 -0.75 4.29 4.06 1b22A22 GLU 77 HB2 0.01 0.23 0.31 -0.04 2.09 2.60 1b22A22 GLU 77 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 1b22A22 GLU 77 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1b22A22 GLU 77 HG3 0.01 0.04 0.15 -0.04 2.34 2.50 1b22A22 ALA 78 H 0.02 0.59 -0.40 -0.55 8.40 8.06 1b22A22 ALA 78 HA 0.02 0.00 0.55 -0.75 4.34 4.15 1b22A22 ALA 78 HB3 0.02 -0.05 -0.08 -0.04 1.41 1.25 1b22A22 ALA 79 H 0.02 0.23 -0.31 -0.55 8.40 7.80 1b22A22 ALA 79 HA 0.03 0.11 0.36 -0.75 4.34 4.08 1b22A22 ALA 79 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 1b22A22 LYS 80 H 0.02 0.06 -0.57 -0.55 8.42 7.37 1b22A22 LYS 80 HA 0.02 0.18 0.82 -0.75 4.32 4.58 1b22A22 LYS 80 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 1b22A22 LYS 80 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1b22A22 LYS 80 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.21 1b22A22 LYS 80 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1b22A22 LYS 80 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1b22A22 LYS 80 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1b22A22 LYS 80 HE2 0.01 0.08 0.00 -0.04 2.99 3.04 1b22A22 LYS 80 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1b22A22 LEU 81 H 0.01 0.18 -0.11 -0.55 8.37 7.91 1b22A22 LEU 81 HA 0.01 0.03 0.52 -0.75 4.35 4.16 1b22A22 LEU 81 HB2 0.01 -0.04 0.28 -0.04 1.64 1.85 1b22A22 LEU 81 HB3 0.01 -0.02 0.17 -0.04 1.64 1.77 1b22A22 LEU 81 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 1b22A22 LEU 81 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1b22A22 LEU 81 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 1b22A22 VAL 82 H 0.02 0.19 -0.10 -0.55 8.24 7.80 1b22A22 VAL 82 HA 0.02 0.16 0.78 -0.75 4.13 4.34 1b22A22 VAL 82 HB 0.02 -0.07 -0.10 -0.04 2.12 1.92 1b22A22 VAL 82 HG13 0.02 0.07 0.06 -0.04 0.97 1.08 1b22A22 VAL 82 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 1b22A22 PRO 83 HA 0.03 0.14 0.37 -0.51 4.44 4.47 1b22A22 PRO 83 HB2 0.03 -0.08 0.13 -0.04 2.28 2.33 1b22A22 PRO 83 HB3 0.03 0.23 0.02 -0.04 2.02 2.26 1b22A22 PRO 83 HG2 0.02 -0.05 0.10 -0.04 2.03 2.06 1b22A22 PRO 83 HG3 0.02 0.11 -0.01 -0.04 2.03 2.11 1b22A22 PRO 83 HD2 0.02 0.13 -0.14 -0.04 3.68 3.65 1b22A22 PRO 83 HD3 0.02 0.18 -1.02 -0.04 3.65 2.78 1b22A22 MET 84 H 0.02 0.28 0.12 -0.55 8.47 8.34 1b22A22 MET 84 HA 0.01 0.09 0.53 -0.75 4.52 4.40 1b22A22 MET 84 HB2 0.02 -0.08 0.07 -0.04 2.15 2.11 1b22A22 MET 84 HB3 0.02 0.13 -0.28 -0.04 2.03 1.85 1b22A22 MET 84 HG2 0.04 0.02 -0.11 -0.04 2.63 2.54 1b22A22 MET 84 HG3 0.03 0.01 -0.03 -0.04 2.56 2.52 1b22A22 MET 84 HE3 0.05 0.00 -0.04 -0.04 2.10 2.07 1b22A22 GLY 85 H 0.01 0.12 0.04 -0.55 8.43 8.05 1b22A22 GLY 85 HA2 0.01 0.05 0.15 -0.51 4.01 3.71 1b22A22 GLY 85 HA3 0.01 0.21 0.49 -0.51 4.01 4.22