============================================================================= 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 -14.565 -0.926 4.203 -99.200 -91.000 PHE 31 1.000 4.349 0.573 -5.799 -99.200 -91.000 HIS 32 0.900 4.528 8.504 -3.877 -99.200 -91.000 TYR 39 0.840 -1.015 2.782 -12.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b22A15 GLU 16 H 0.03 0.08 -0.03 -0.55 8.60 8.13 1b22A15 GLU 16 HA 0.01 -0.07 0.19 -0.75 4.29 3.67 1b22A15 GLU 16 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 1b22A15 GLU 16 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 1b22A15 GLU 16 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 1b22A15 GLU 16 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1b22A15 GLU 17 H 0.01 0.24 0.04 -0.55 8.60 8.34 1b22A15 GLU 17 HA 0.02 0.04 0.56 -0.75 4.29 4.16 1b22A15 GLU 17 HB2 0.06 -0.06 -0.31 -0.04 2.09 1.74 1b22A15 GLU 17 HB3 0.08 0.05 0.03 -0.04 1.99 2.11 1b22A15 GLU 17 HG2 0.03 -0.09 0.11 -0.04 2.34 2.35 1b22A15 GLU 17 HG3 0.02 0.30 0.26 -0.04 2.34 2.88 1b22A15 GLU 18 H 0.01 0.15 0.07 -0.55 8.60 8.28 1b22A15 GLU 18 HA -0.02 0.16 0.43 -0.75 4.29 4.10 1b22A15 GLU 18 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 1b22A15 GLU 18 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1b22A15 GLU 18 HG2 0.01 0.06 -0.23 -0.04 2.34 2.14 1b22A15 GLU 18 HG3 -0.00 -0.03 -0.07 -0.04 2.34 2.20 1b22A15 SER 19 H 0.06 0.01 -0.69 -0.55 8.46 7.30 1b22A15 SER 19 HA 0.08 0.16 0.87 -0.75 4.49 4.85 1b22A15 SER 19 HB2 0.05 0.09 -0.05 -0.04 3.95 4.00 1b22A15 SER 19 HB3 0.04 -0.04 -0.06 -0.04 3.93 3.82 1b22A15 PHE 20 H 0.19 0.15 0.09 -0.55 8.34 8.22 1b22A15 PHE 20 HA 0.00 0.18 0.92 -0.75 4.62 4.97 1b22A15 PHE 20 HB2 0.00 0.01 0.01 -0.04 3.15 3.13 1b22A15 PHE 20 HB3 0.00 -0.06 0.20 -0.04 3.06 3.16 1b22A15 PHE 20 HD2 0.00 0.12 0.03 -0.04 7.28 7.39 1b22A15 PHE 20 HE2 0.00 -0.03 0.02 -0.04 7.38 7.33 1b22A15 PHE 20 HZ 0.00 -0.04 0.01 -0.04 7.32 7.25 1b22A15 GLY 21 H 0.19 0.11 0.13 -0.55 8.43 8.31 1b22A15 GLY 21 HA2 -0.01 0.21 0.90 -0.51 4.01 4.60 1b22A15 GLY 21 HA3 0.03 -0.06 0.47 -0.51 4.01 3.93 1b22A15 PRO 22 HA 0.03 0.16 0.45 -0.51 4.44 4.56 1b22A15 PRO 22 HB2 0.03 -0.05 0.19 -0.04 2.28 2.41 1b22A15 PRO 22 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 1b22A15 PRO 22 HG2 0.04 0.08 0.07 -0.04 2.03 2.18 1b22A15 PRO 22 HG3 0.03 0.02 0.12 -0.04 2.03 2.15 1b22A15 PRO 22 HD2 0.05 0.02 0.30 -0.04 3.68 4.01 1b22A15 PRO 22 HD3 0.02 0.19 0.25 -0.04 3.65 4.07 1b22A15 GLN 23 H 0.04 0.09 0.11 -0.55 8.47 8.17 1b22A15 GLN 23 HA 0.04 0.24 0.68 -0.75 4.36 4.57 1b22A15 GLN 23 HB2 0.05 0.05 0.14 -0.04 2.15 2.35 1b22A15 GLN 23 HB3 0.05 -0.13 0.27 -0.04 2.02 2.17 1b22A15 GLN 23 HG2 0.04 -0.02 -0.04 -0.04 2.40 2.34 1b22A15 GLN 23 HG3 0.04 -0.02 0.05 -0.04 2.39 2.41 1b22A15 GLN 23 HE21 0.05 -0.11 0.05 -0.04 6.97 6.92 1b22A15 GLN 23 HE22 0.06 0.17 -0.02 -0.04 7.69 7.86 1b22A15 PRO 24 HA 0.04 -0.06 0.48 -0.51 4.44 4.39 1b22A15 PRO 24 HB2 0.03 0.04 0.27 -0.04 2.28 2.59 1b22A15 PRO 24 HB3 0.04 0.07 0.18 -0.04 2.02 2.26 1b22A15 PRO 24 HG2 0.04 0.17 0.05 -0.04 2.03 2.25 1b22A15 PRO 24 HG3 0.04 0.07 0.12 -0.04 2.03 2.21 1b22A15 PRO 24 HD2 0.04 0.27 -0.38 -0.04 3.68 3.57 1b22A15 PRO 24 HD3 0.04 -0.04 0.01 -0.04 3.65 3.62 1b22A15 ILE 25 H 0.05 1.08 -0.03 -0.55 8.25 8.80 1b22A15 ILE 25 HA 0.04 0.12 0.35 -0.75 4.18 3.94 1b22A15 ILE 25 HB 0.04 -0.13 0.09 -0.04 1.89 1.85 1b22A15 ILE 25 HG12 0.06 0.28 -0.04 -0.04 1.49 1.75 1b22A15 ILE 25 HG13 0.07 -0.10 -0.18 -0.04 1.21 0.96 1b22A15 ILE 25 HG23 0.04 0.00 -0.20 -0.04 0.93 0.73 1b22A15 ILE 25 HD13 0.08 -0.03 0.07 -0.04 0.88 0.96 1b22A15 SER 26 H 0.06 -0.01 -0.66 -0.55 8.46 7.30 1b22A15 SER 26 HA 0.13 0.17 -0.24 -0.75 4.49 3.80 1b22A15 SER 26 HB2 0.05 -0.07 0.06 -0.04 3.95 3.96 1b22A15 SER 26 HB3 0.08 0.11 0.02 -0.04 3.93 4.09 1b22A15 ARG 27 H 0.04 0.17 -0.18 -0.55 8.46 7.94 1b22A15 ARG 27 HA 0.02 0.08 0.31 -0.75 4.34 4.00 1b22A15 ARG 27 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 1b22A15 ARG 27 HB3 0.02 0.04 -0.06 -0.04 1.80 1.76 1b22A15 ARG 27 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 1b22A15 ARG 27 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1b22A15 ARG 27 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.17 1b22A15 ARG 27 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 1b22A15 LEU 28 H 0.04 0.01 -0.59 -0.55 8.37 7.28 1b22A15 LEU 28 HA 0.02 0.11 0.27 -0.75 4.35 3.99 1b22A15 LEU 28 HB2 0.04 0.03 0.23 -0.04 1.64 1.89 1b22A15 LEU 28 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 1b22A15 LEU 28 HG 0.02 -0.06 -0.09 -0.04 1.64 1.47 1b22A15 LEU 28 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 1b22A15 LEU 28 HD23 0.02 0.03 -0.10 -0.04 0.89 0.81 1b22A15 GLU 29 H 0.05 0.32 0.06 -0.55 8.60 8.49 1b22A15 GLU 29 HA 0.03 -0.14 0.61 -0.75 4.29 4.04 1b22A15 GLU 29 HB2 0.05 -0.20 -0.03 -0.04 2.09 1.87 1b22A15 GLU 29 HB3 0.05 0.03 0.08 -0.04 1.99 2.11 1b22A15 GLU 29 HG2 0.10 0.09 -0.01 -0.04 2.34 2.49 1b22A15 GLU 29 HG3 0.11 0.15 -0.40 -0.04 2.34 2.16 1b22A15 GLN 30 H 0.08 0.30 -0.03 -0.55 8.47 8.27 1b22A15 GLN 30 HA 0.05 -0.01 0.33 -0.75 4.36 3.98 1b22A15 GLN 30 HB2 0.01 -0.05 0.10 -0.04 2.15 2.17 1b22A15 GLN 30 HB3 0.12 0.04 0.24 -0.04 2.02 2.38 1b22A15 GLN 30 HG2 0.03 0.02 -0.07 -0.04 2.40 2.34 1b22A15 GLN 30 HG3 -0.01 -0.02 -0.39 -0.04 2.39 1.93 1b22A15 GLN 30 HE21 -0.04 0.02 -0.11 -0.04 6.97 6.79 1b22A15 GLN 30 HE22 -0.04 -0.03 -0.07 -0.04 7.69 7.51 1b22A15 CYS 31 H 0.03 0.22 -0.65 -0.55 8.50 7.55 1b22A15 CYS 31 HA 0.00 0.03 0.47 -0.75 4.58 4.33 1b22A15 CYS 31 HB2 0.01 0.33 0.07 -0.04 2.97 3.35 1b22A15 CYS 31 HB3 0.01 -0.07 0.07 -0.04 2.97 2.93 1b22A15 GLY 32 H 0.02 0.17 -0.57 -0.55 8.43 7.51 1b22A15 GLY 32 HA2 0.02 -0.12 0.29 -0.51 4.01 3.69 1b22A15 GLY 32 HA3 0.01 0.18 0.95 -0.51 4.01 4.64 1b22A15 ILE 33 H 0.02 -0.05 0.26 -0.55 8.25 7.93 1b22A15 ILE 33 HA 0.01 0.21 0.52 -0.75 4.18 4.17 1b22A15 ILE 33 HB 0.02 0.21 -0.43 -0.04 1.89 1.64 1b22A15 ILE 33 HG12 0.00 -0.15 0.03 -0.04 1.49 1.33 1b22A15 ILE 33 HG13 0.00 0.17 0.05 -0.04 1.21 1.39 1b22A15 ILE 33 HG23 0.02 -0.04 0.04 -0.04 0.93 0.90 1b22A15 ILE 33 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 1b22A15 ASN 34 H 0.01 0.00 0.06 -0.55 8.53 8.06 1b22A15 ASN 34 HA 0.00 0.28 0.52 -0.75 4.76 4.80 1b22A15 ASN 34 HB2 -0.00 0.12 0.15 -0.04 2.88 3.10 1b22A15 ASN 34 HB3 -0.00 -0.20 0.25 -0.04 2.79 2.80 1b22A15 ASN 34 HD21 -0.01 0.05 0.08 -0.04 7.03 7.11 1b22A15 ASN 34 HD22 -0.01 0.05 0.03 -0.04 7.74 7.78 1b22A15 ALA 35 H 0.00 0.15 0.14 -0.55 8.40 8.15 1b22A15 ALA 35 HA 0.01 0.21 0.42 -0.75 4.34 4.22 1b22A15 ALA 35 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1b22A15 ASN 36 H 0.01 0.03 -0.35 -0.55 8.53 7.67 1b22A15 ASN 36 HA 0.01 -0.09 0.31 -0.75 4.76 4.24 1b22A15 ASN 36 HB2 0.02 -0.10 0.04 -0.04 2.88 2.80 1b22A15 ASN 36 HB3 0.02 0.04 -0.08 -0.04 2.79 2.74 1b22A15 ASN 36 HD21 0.00 -0.18 0.06 -0.04 7.03 6.87 1b22A15 ASN 36 HD22 -0.01 0.43 0.24 -0.04 7.74 8.36 1b22A15 ASP 37 H 0.03 0.05 -0.23 -0.55 8.40 7.71 1b22A15 ASP 37 HA 0.06 -0.01 0.09 -0.75 4.63 4.02 1b22A15 ASP 37 HB2 0.03 -0.07 0.20 -0.04 2.71 2.83 1b22A15 ASP 37 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 1b22A15 VAL 38 H 0.03 0.13 -0.23 -0.55 8.24 7.62 1b22A15 VAL 38 HA 0.03 0.06 0.31 -0.75 4.13 3.77 1b22A15 VAL 38 HB 0.02 -0.04 0.11 -0.04 2.12 2.17 1b22A15 VAL 38 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.90 1b22A15 VAL 38 HG23 0.01 0.01 0.02 -0.04 0.95 0.96 1b22A15 LYS 39 H 0.03 0.37 -0.01 -0.55 8.42 8.25 1b22A15 LYS 39 HA 0.04 0.10 0.60 -0.75 4.32 4.31 1b22A15 LYS 39 HB2 0.02 0.07 0.18 -0.04 1.87 2.10 1b22A15 LYS 39 HB3 0.02 -0.09 0.03 -0.04 1.79 1.71 1b22A15 LYS 39 HG2 0.02 -0.05 0.04 -0.04 1.46 1.42 1b22A15 LYS 39 HG3 0.02 0.07 -0.02 -0.04 1.46 1.49 1b22A15 LYS 39 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1b22A15 LYS 39 HD3 0.02 0.06 0.09 -0.04 1.68 1.81 1b22A15 LYS 39 HE2 0.01 -0.08 0.04 -0.04 2.99 2.92 1b22A15 LYS 39 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 1b22A15 LYS 40 H 0.04 0.12 0.17 -0.55 8.42 8.19 1b22A15 LYS 40 HA 0.03 -0.02 0.27 -0.75 4.32 3.85 1b22A15 LYS 40 HB2 0.05 -0.07 0.06 -0.04 1.87 1.86 1b22A15 LYS 40 HB3 0.12 -0.01 -0.18 -0.04 1.79 1.68 1b22A15 LYS 40 HG2 -0.11 0.00 -0.00 -0.04 1.46 1.31 1b22A15 LYS 40 HG3 -0.04 -0.11 -0.06 -0.04 1.46 1.21 1b22A15 LYS 40 HD2 -0.41 0.04 -0.06 -0.04 1.69 1.22 1b22A15 LYS 40 HD3 -0.19 -0.02 0.00 -0.04 1.68 1.44 1b22A15 LYS 40 HE2 0.02 -0.10 -0.10 -0.04 2.99 2.77 1b22A15 LYS 40 HE3 0.10 0.00 -0.18 -0.04 2.99 2.87 1b22A15 LEU 41 H 0.15 0.40 -0.33 -0.55 8.37 8.04 1b22A15 LEU 41 HA 0.20 -0.49 0.66 -0.75 4.35 3.97 1b22A15 LEU 41 HB2 0.26 -0.10 0.00 -0.04 1.64 1.76 1b22A15 LEU 41 HB3 0.19 -0.13 -0.12 -0.04 1.64 1.54 1b22A15 LEU 41 HG 0.10 0.32 -0.10 -0.04 1.64 1.91 1b22A15 LEU 41 HD13 0.09 0.00 -0.28 -0.04 0.93 0.71 1b22A15 LEU 41 HD23 0.08 -0.09 -0.15 -0.04 0.89 0.70 1b22A15 GLU 42 H 0.09 0.31 -0.38 -0.55 8.60 8.08 1b22A15 GLU 42 HA 0.04 0.06 0.42 -0.75 4.29 4.05 1b22A15 GLU 42 HB2 0.04 0.05 0.24 -0.04 2.09 2.38 1b22A15 GLU 42 HB3 0.05 -0.00 0.38 -0.04 1.99 2.38 1b22A15 GLU 42 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 1b22A15 GLU 42 HG3 0.03 -0.03 -0.25 -0.04 2.34 2.04 1b22A15 GLU 43 H 0.08 0.30 0.02 -0.55 8.60 8.45 1b22A15 GLU 43 HA 0.03 0.06 0.40 -0.75 4.29 4.02 1b22A15 GLU 43 HB2 0.05 -0.00 0.09 -0.04 2.09 2.18 1b22A15 GLU 43 HB3 0.08 0.02 0.14 -0.04 1.99 2.19 1b22A15 GLU 43 HG2 0.09 -0.02 -0.03 -0.04 2.34 2.34 1b22A15 GLU 43 HG3 0.15 -0.02 -0.33 -0.04 2.34 2.09 1b22A15 ALA 44 H 0.06 0.01 -0.67 -0.55 8.40 7.26 1b22A15 ALA 44 HA -0.16 0.20 0.83 -0.75 4.34 4.46 1b22A15 ALA 44 HB3 -0.56 -0.05 -0.01 -0.04 1.41 0.75 1b22A15 GLY 45 H -0.48 -0.01 0.18 -0.55 8.43 7.58 1b22A15 GLY 45 HA2 0.06 0.06 0.45 -0.51 4.01 4.06 1b22A15 GLY 45 HA3 -0.12 0.26 0.96 -0.51 4.01 4.60 1b22A15 PHE 46 H 0.04 0.12 0.01 -0.55 8.34 7.96 1b22A15 PHE 46 HA -0.21 0.16 0.36 -0.75 4.62 4.18 1b22A15 PHE 46 HB2 -0.03 -0.08 -0.08 -0.04 3.15 2.92 1b22A15 PHE 46 HB3 -0.04 0.02 -0.08 -0.04 3.06 2.91 1b22A15 PHE 46 HD2 -0.02 0.05 -0.28 -0.04 7.28 6.99 1b22A15 PHE 46 HE2 -0.01 0.14 0.04 -0.04 7.38 7.51 1b22A15 PHE 46 HZ -0.01 0.05 -0.04 -0.04 7.32 7.27 1b22A15 HIS 47 H -0.52 0.24 -0.98 -0.55 8.41 6.61 1b22A15 HIS 47 HA 0.06 -0.05 0.27 -0.75 4.63 4.16 1b22A15 HIS 47 HB2 0.02 0.05 0.19 -0.04 3.26 3.48 1b22A15 HIS 47 HB3 0.03 -0.01 0.04 -0.04 3.20 3.22 1b22A15 HIS 47 HD2 -0.01 -0.08 0.05 -0.04 6.97 6.89 1b22A15 HIS 47 HE1 -0.08 0.09 0.09 -0.04 7.75 7.81 1b22A15 THR 48 H 0.05 0.98 0.28 -0.55 8.28 9.05 1b22A15 THR 48 HA 0.06 -0.25 0.37 -0.75 4.39 3.82 1b22A15 THR 48 HB 0.09 0.28 0.37 -0.04 4.32 5.02 1b22A15 THR 48 HG23 -0.16 0.04 -0.54 -0.04 1.22 0.52 1b22A15 VAL 49 H 0.05 0.13 0.14 -0.55 8.24 8.01 1b22A15 VAL 49 HA 0.06 0.08 0.46 -0.75 4.13 3.97 1b22A15 VAL 49 HB 0.05 -0.00 0.07 -0.04 2.12 2.19 1b22A15 VAL 49 HG13 0.09 -0.00 -0.16 -0.04 0.97 0.86 1b22A15 VAL 49 HG23 0.05 -0.03 0.06 -0.04 0.95 0.99 1b22A15 GLU 50 H 0.06 -0.03 -0.89 -0.55 8.60 7.20 1b22A15 GLU 50 HA 0.27 0.02 0.17 -0.75 4.29 3.99 1b22A15 GLU 50 HB2 -0.04 -0.01 -0.07 -0.04 2.09 1.93 1b22A15 GLU 50 HB3 0.07 -0.00 -0.06 -0.04 1.99 1.96 1b22A15 GLU 50 HG2 0.04 -0.05 -0.15 -0.04 2.34 2.14 1b22A15 GLU 50 HG3 0.22 0.01 -0.00 -0.04 2.34 2.54 1b22A15 ALA 51 H 0.10 0.60 -0.48 -0.55 8.40 8.08 1b22A15 ALA 51 HA 0.03 -0.10 0.37 -0.75 4.34 3.89 1b22A15 ALA 51 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1b22A15 VAL 52 H 0.09 0.59 -0.55 -0.55 8.24 7.82 1b22A15 VAL 52 HA 0.03 0.06 0.91 -0.75 4.13 4.37 1b22A15 VAL 52 HB 0.02 -0.05 -0.13 -0.04 2.12 1.93 1b22A15 VAL 52 HG13 0.04 0.05 0.10 -0.04 0.97 1.12 1b22A15 VAL 52 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 1b22A15 ALA 53 H 0.11 0.36 0.11 -0.55 8.40 8.44 1b22A15 ALA 53 HA -0.07 0.02 0.32 -0.75 4.34 3.86 1b22A15 ALA 53 HB3 -0.12 0.04 -0.04 -0.04 1.41 1.24 1b22A15 TYR 54 H -0.40 0.14 0.06 -0.55 8.29 7.54 1b22A15 TYR 54 HA 0.02 0.01 0.39 -0.75 4.56 4.23 1b22A15 TYR 54 HB2 0.08 0.18 0.16 -0.04 3.06 3.44 1b22A15 TYR 54 HB3 0.04 0.01 0.03 -0.04 2.98 3.02 1b22A15 TYR 54 HD2 0.03 0.08 -0.22 -0.04 7.15 7.00 1b22A15 TYR 54 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 1b22A15 ALA 55 H 0.27 0.66 0.47 -0.55 8.40 9.25 1b22A15 ALA 55 HA 0.08 0.21 0.88 -0.75 4.34 4.75 1b22A15 ALA 55 HB3 0.14 -0.02 -0.02 -0.04 1.41 1.47 1b22A15 PRO 56 HA 0.00 0.13 0.47 -0.51 4.44 4.53 1b22A15 PRO 56 HB2 -0.00 -0.12 0.06 -0.04 2.28 2.17 1b22A15 PRO 56 HB3 0.00 0.14 0.10 -0.04 2.02 2.22 1b22A15 PRO 56 HG2 0.01 -0.09 0.16 -0.04 2.03 2.06 1b22A15 PRO 56 HG3 0.01 0.14 0.09 -0.04 2.03 2.24 1b22A15 PRO 56 HD2 0.04 0.11 0.21 -0.04 3.68 4.01 1b22A15 PRO 56 HD3 0.03 0.25 0.18 -0.04 3.65 4.07 1b22A15 LYS 57 H -0.03 0.27 0.23 -0.55 8.42 8.34 1b22A15 LYS 57 HA -0.14 0.11 0.38 -0.75 4.32 3.91 1b22A15 LYS 57 HB2 -0.08 -0.08 0.08 -0.04 1.87 1.76 1b22A15 LYS 57 HB3 -0.05 0.19 0.23 -0.04 1.79 2.12 1b22A15 LYS 57 HG2 -0.03 -0.24 0.06 -0.04 1.46 1.21 1b22A15 LYS 57 HG3 -0.04 -0.05 -0.17 -0.04 1.46 1.16 1b22A15 LYS 57 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1b22A15 LYS 57 HD3 -0.02 0.09 0.05 -0.04 1.68 1.75 1b22A15 LYS 57 HE2 -0.01 0.09 0.05 -0.04 2.99 3.08 1b22A15 LYS 57 HE3 -0.01 -0.10 0.06 -0.04 2.99 2.89 1b22A15 LYS 58 H -0.03 0.06 -0.59 -0.55 8.42 7.30 1b22A15 LYS 58 HA -0.03 -0.04 0.35 -0.75 4.32 3.84 1b22A15 LYS 58 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 1b22A15 LYS 58 HB3 -0.01 0.01 0.00 -0.04 1.79 1.75 1b22A15 LYS 58 HG2 -0.01 0.05 -0.13 -0.04 1.46 1.34 1b22A15 LYS 58 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1b22A15 LYS 58 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1b22A15 LYS 58 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 1b22A15 LYS 58 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 1b22A15 LYS 58 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1b22A15 GLU 59 H -0.02 0.66 -0.18 -0.55 8.60 8.51 1b22A15 GLU 59 HA -0.00 0.13 0.51 -0.75 4.29 4.17 1b22A15 GLU 59 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 1b22A15 GLU 59 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 1b22A15 GLU 59 HG2 0.05 -0.01 -0.14 -0.04 2.34 2.20 1b22A15 GLU 59 HG3 0.03 0.02 -0.14 -0.04 2.34 2.21 1b22A15 LEU 60 H -0.07 0.32 -0.13 -0.55 8.37 7.94 1b22A15 LEU 60 HA 0.02 0.12 0.32 -0.75 4.35 4.06 1b22A15 LEU 60 HB2 -0.65 0.06 0.02 -0.04 1.64 1.04 1b22A15 LEU 60 HB3 -0.31 0.02 0.05 -0.04 1.64 1.36 1b22A15 LEU 60 HG -0.35 -0.11 0.01 -0.04 1.64 1.15 1b22A15 LEU 60 HD13 -0.29 -0.03 -0.28 -0.04 0.93 0.29 1b22A15 LEU 60 HD23 -1.31 0.00 0.00 -0.04 0.89 -0.46 1b22A15 ILE 61 H -0.14 0.49 -0.09 -0.55 8.25 7.97 1b22A15 ILE 61 HA -0.07 -0.09 0.30 -0.75 4.18 3.57 1b22A15 ILE 61 HB -0.04 -0.23 -0.15 -0.04 1.89 1.43 1b22A15 ILE 61 HG12 -0.05 -0.23 -0.02 -0.04 1.49 1.14 1b22A15 ILE 61 HG13 -0.06 -0.06 -0.30 -0.04 1.21 0.75 1b22A15 ILE 61 HG23 -0.10 0.06 0.07 -0.04 0.93 0.92 1b22A15 ILE 61 HD13 -0.02 -0.01 -0.50 -0.04 0.88 0.30 1b22A15 ASN 62 H -0.03 0.16 -1.24 -0.55 8.53 6.87 1b22A15 ASN 62 HA -0.01 -0.04 0.22 -0.75 4.76 4.18 1b22A15 ASN 62 HB2 -0.00 0.03 0.25 -0.04 2.88 3.11 1b22A15 ASN 62 HB3 0.01 0.11 0.04 -0.04 2.79 2.91 1b22A15 ASN 62 HD21 0.01 0.08 0.17 -0.04 7.03 7.24 1b22A15 ASN 62 HD22 0.01 -0.04 0.04 -0.04 7.74 7.70 1b22A15 ILE 63 H 0.00 0.63 -0.74 -0.55 8.25 7.60 1b22A15 ILE 63 HA 0.03 0.04 0.32 -0.75 4.18 3.82 1b22A15 ILE 63 HB 0.02 -0.11 0.09 -0.04 1.89 1.85 1b22A15 ILE 63 HG12 0.08 -0.04 0.04 -0.04 1.49 1.53 1b22A15 ILE 63 HG13 0.07 0.11 0.09 -0.04 1.21 1.44 1b22A15 ILE 63 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.87 1b22A15 ILE 63 HD13 0.14 -0.00 -0.09 -0.04 0.88 0.89 1b22A15 LYS 64 H 0.01 0.01 0.05 -0.55 8.42 7.94 1b22A15 LYS 64 HA 0.01 0.14 0.52 -0.75 4.32 4.23 1b22A15 LYS 64 HB2 0.01 -0.06 0.12 -0.04 1.87 1.90 1b22A15 LYS 64 HB3 0.00 -0.08 -0.02 -0.04 1.79 1.65 1b22A15 LYS 64 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1b22A15 LYS 64 HG3 0.01 0.06 0.10 -0.04 1.46 1.59 1b22A15 LYS 64 HD2 0.01 0.05 0.05 -0.04 1.69 1.75 1b22A15 LYS 64 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1b22A15 LYS 64 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1b22A15 LYS 64 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1b22A15 GLY 65 H 0.00 0.08 -0.43 -0.55 8.43 7.54 1b22A15 GLY 65 HA2 -0.00 0.08 0.22 -0.51 4.01 3.80 1b22A15 GLY 65 HA3 -0.00 0.18 0.89 -0.51 4.01 4.57 1b22A15 ILE 66 H -0.01 0.17 0.03 -0.55 8.25 7.89 1b22A15 ILE 66 HA -0.01 0.18 0.53 -0.75 4.18 4.13 1b22A15 ILE 66 HB -0.02 -0.09 0.26 -0.04 1.89 2.00 1b22A15 ILE 66 HG12 -0.01 0.08 -0.13 -0.04 1.49 1.40 1b22A15 ILE 66 HG13 -0.01 0.06 0.12 -0.04 1.21 1.34 1b22A15 ILE 66 HG23 -0.01 -0.04 0.10 -0.04 0.93 0.94 1b22A15 ILE 66 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.83 1b22A15 SER 67 H -0.02 0.03 0.17 -0.55 8.46 8.08 1b22A15 SER 67 HA -0.03 0.17 0.28 -0.75 4.49 4.16 1b22A15 SER 67 HB2 -0.02 0.24 0.25 -0.04 3.95 4.38 1b22A15 SER 67 HB3 -0.01 0.04 -0.64 -0.04 3.93 3.27 1b22A15 GLU 68 H -0.02 0.31 0.11 -0.55 8.60 8.45 1b22A15 GLU 68 HA -0.03 -0.08 0.37 -0.75 4.29 3.79 1b22A15 GLU 68 HB2 -0.02 0.05 0.13 -0.04 2.09 2.22 1b22A15 GLU 68 HB3 -0.02 0.08 -0.01 -0.04 1.99 2.00 1b22A15 GLU 68 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 1b22A15 GLU 68 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 1b22A15 ALA 69 H -0.02 -0.00 -0.80 -0.55 8.40 7.03 1b22A15 ALA 69 HA -0.01 0.12 0.27 -0.75 4.34 3.96 1b22A15 ALA 69 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 1b22A15 LYS 70 H -0.02 0.06 0.05 -0.55 8.42 7.96 1b22A15 LYS 70 HA -0.01 0.10 0.61 -0.75 4.32 4.27 1b22A15 LYS 70 HB2 -0.01 -0.22 0.05 -0.04 1.87 1.65 1b22A15 LYS 70 HB3 -0.01 0.07 0.11 -0.04 1.79 1.91 1b22A15 LYS 70 HG2 -0.03 -0.03 0.15 -0.04 1.46 1.51 1b22A15 LYS 70 HG3 -0.04 0.11 -0.20 -0.04 1.46 1.29 1b22A15 LYS 70 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 1b22A15 LYS 70 HD3 -0.00 0.00 -0.37 -0.04 1.68 1.26 1b22A15 LYS 70 HE2 -0.00 0.08 0.00 -0.04 2.99 3.02 1b22A15 LYS 70 HE3 -0.02 -0.06 0.09 -0.04 2.99 2.96 1b22A15 ALA 71 H -0.04 0.19 -0.03 -0.55 8.40 7.98 1b22A15 ALA 71 HA -0.06 0.02 0.38 -0.75 4.34 3.92 1b22A15 ALA 71 HB3 -0.08 0.08 0.05 -0.04 1.41 1.42 1b22A15 ASP 72 H -0.03 0.09 0.04 -0.55 8.40 7.95 1b22A15 ASP 72 HA -0.02 -0.01 0.39 -0.75 4.63 4.24 1b22A15 ASP 72 HB2 -0.02 -0.21 0.24 -0.04 2.71 2.68 1b22A15 ASP 72 HB3 -0.02 0.23 0.11 -0.04 2.70 2.98 1b22A15 LYS 73 H -0.02 0.46 -0.31 -0.55 8.42 8.00 1b22A15 LYS 73 HA -0.02 -0.00 0.36 -0.75 4.32 3.90 1b22A15 LYS 73 HB2 -0.01 0.20 0.28 -0.04 1.87 2.30 1b22A15 LYS 73 HB3 -0.01 0.15 0.25 -0.04 1.79 2.14 1b22A15 LYS 73 HG2 -0.01 -0.18 0.09 -0.04 1.46 1.33 1b22A15 LYS 73 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1b22A15 LYS 73 HD2 -0.01 0.04 0.09 -0.04 1.69 1.77 1b22A15 LYS 73 HD3 -0.01 0.01 0.06 -0.04 1.68 1.69 1b22A15 LYS 73 HE2 -0.02 -0.04 0.23 -0.04 2.99 3.12 1b22A15 LYS 73 HE3 -0.02 0.01 0.07 -0.04 2.99 3.01 1b22A15 ILE 74 H -0.02 0.64 -0.55 -0.55 8.25 7.77 1b22A15 ILE 74 HA -0.00 0.02 0.68 -0.75 4.18 4.13 1b22A15 ILE 74 HB -0.01 0.31 0.34 -0.04 1.89 2.49 1b22A15 ILE 74 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1b22A15 ILE 74 HG13 -0.00 0.11 0.06 -0.04 1.21 1.33 1b22A15 ILE 74 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1b22A15 ILE 74 HD13 0.02 -0.04 0.01 -0.04 0.88 0.82 1b22A15 LEU 75 H -0.01 0.34 0.20 -0.55 8.37 8.35 1b22A15 LEU 75 HA 0.01 -0.05 0.37 -0.75 4.35 3.93 1b22A15 LEU 75 HB2 -0.01 -0.07 0.20 -0.04 1.64 1.72 1b22A15 LEU 75 HB3 0.01 0.39 0.12 -0.04 1.64 2.11 1b22A15 LEU 75 HG 0.01 -0.09 0.06 -0.04 1.64 1.58 1b22A15 LEU 75 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1b22A15 LEU 75 HD23 0.03 -0.00 0.04 -0.04 0.89 0.91 1b22A15 ALA 76 H -0.02 0.39 -0.81 -0.55 8.40 7.42 1b22A15 ALA 76 HA -0.07 0.09 0.51 -0.75 4.34 4.12 1b22A15 ALA 76 HB3 -0.04 0.01 0.00 -0.04 1.41 1.34 1b22A15 GLU 77 H -0.02 0.36 0.08 -0.55 8.60 8.47 1b22A15 GLU 77 HA -0.03 0.07 0.36 -0.75 4.29 3.93 1b22A15 GLU 77 HB2 -0.01 0.05 0.34 -0.04 2.09 2.43 1b22A15 GLU 77 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 1b22A15 GLU 77 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1b22A15 GLU 77 HG3 -0.02 0.13 0.17 -0.04 2.34 2.58 1b22A15 ALA 78 H -0.00 0.82 -0.10 -0.55 8.40 8.57 1b22A15 ALA 78 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 1b22A15 ALA 78 HB3 0.02 -0.01 -0.15 -0.04 1.41 1.23 1b22A15 ALA 79 H -0.01 0.37 -0.50 -0.55 8.40 7.71 1b22A15 ALA 79 HA 0.09 -0.09 0.40 -0.75 4.34 3.99 1b22A15 ALA 79 HB3 -0.08 0.02 0.13 -0.04 1.41 1.44 1b22A15 LYS 80 H -0.05 0.29 -0.71 -0.55 8.42 7.40 1b22A15 LYS 80 HA -0.05 0.13 0.79 -0.75 4.32 4.44 1b22A15 LYS 80 HB2 -0.09 -0.06 0.14 -0.04 1.87 1.81 1b22A15 LYS 80 HB3 -0.20 -0.02 -0.15 -0.04 1.79 1.38 1b22A15 LYS 80 HG2 -0.07 0.18 0.09 -0.04 1.46 1.62 1b22A15 LYS 80 HG3 -0.05 -0.03 -0.10 -0.04 1.46 1.24 1b22A15 LYS 80 HD2 -0.11 -0.04 -0.05 -0.04 1.69 1.44 1b22A15 LYS 80 HD3 -0.08 -0.06 -0.22 -0.04 1.68 1.28 1b22A15 LYS 80 HE2 -0.05 0.01 0.00 -0.04 2.99 2.92 1b22A15 LYS 80 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1b22A15 LEU 81 H 0.00 0.10 -0.17 -0.55 8.37 7.76 1b22A15 LEU 81 HA 0.00 0.16 0.92 -0.75 4.35 4.67 1b22A15 LEU 81 HB2 -0.01 0.05 -0.08 -0.04 1.64 1.56 1b22A15 LEU 81 HB3 0.01 -0.14 0.01 -0.04 1.64 1.48 1b22A15 LEU 81 HG 0.00 0.01 0.06 -0.04 1.64 1.67 1b22A15 LEU 81 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 1b22A15 LEU 81 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.59 1b22A15 VAL 82 H 0.02 0.21 0.07 -0.55 8.24 7.99 1b22A15 VAL 82 HA 0.02 0.18 0.66 -0.75 4.13 4.24 1b22A15 VAL 82 HB 0.02 0.03 -0.26 -0.04 2.12 1.86 1b22A15 VAL 82 HG13 0.03 -0.01 0.02 -0.04 0.97 0.96 1b22A15 VAL 82 HG23 0.02 0.00 0.07 -0.04 0.95 1.00 1b22A15 PRO 83 HA 0.06 0.04 0.43 -0.51 4.44 4.47 1b22A15 PRO 83 HB2 0.10 -0.04 0.07 -0.04 2.28 2.36 1b22A15 PRO 83 HB3 0.14 0.14 0.11 -0.04 2.02 2.37 1b22A15 PRO 83 HG2 0.07 0.02 -0.12 -0.04 2.03 1.96 1b22A15 PRO 83 HG3 0.10 0.15 -0.08 -0.04 2.03 2.15 1b22A15 PRO 83 HD2 0.04 0.18 -0.21 -0.04 3.68 3.65 1b22A15 PRO 83 HD3 0.04 -0.04 -0.25 -0.04 3.65 3.36 1b22A15 MET 84 H 0.05 0.11 0.16 -0.55 8.47 8.24 1b22A15 MET 84 HA 0.02 -0.01 0.35 -0.75 4.52 4.12 1b22A15 MET 84 HB2 0.03 -0.04 -0.20 -0.04 2.15 1.90 1b22A15 MET 84 HB3 0.02 0.22 -0.00 -0.04 2.03 2.23 1b22A15 MET 84 HG2 0.01 -0.03 0.16 -0.04 2.63 2.74 1b22A15 MET 84 HG3 0.01 -0.02 0.07 -0.04 2.56 2.58 1b22A15 MET 84 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1b22A15 GLY 85 H 0.03 -0.01 -0.33 -0.55 8.43 7.57 1b22A15 GLY 85 HA2 0.02 0.21 0.30 -0.51 4.01 4.04 1b22A15 GLY 85 HA3 0.03 -0.03 0.16 -0.51 4.01 3.66