============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 38 1.000 -2.302 33.055 111.424 -99.200 -91.000 PHE 41 1.000 -2.738 25.029 109.437 -99.200 -91.000 HIS 51 0.900 -8.439 21.885 93.645 -99.200 -91.000 HIS 55 0.900 -12.642 30.729 93.855 -99.200 -91.000 PHE 72 1.000 -5.955 31.293 114.625 -99.200 -91.000 PHE 75 1.000 -6.647 36.381 114.127 -99.200 -91.000 TYR 86 0.840 -5.471 46.730 99.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bykD1 ASP 7 HA 0.01 0.05 0.21 -0.75 4.63 4.15 2bykD1 LEU 8 H 0.01 0.03 0.18 -0.55 8.37 8.05 2bykD1 LEU 8 HA 0.01 0.15 0.67 -0.75 4.35 4.43 2bykD1 LEU 8 HB2 0.01 0.02 -0.11 -0.04 1.64 1.51 2bykD1 LEU 8 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.59 2bykD1 LEU 8 HG 0.01 0.00 0.04 -0.04 1.64 1.65 2bykD1 LEU 8 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 2bykD1 LEU 8 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2bykD1 ASN 9 H 0.01 -0.05 0.18 -0.55 8.53 8.14 2bykD1 ASN 9 HA 0.01 0.18 0.73 -0.75 4.76 4.93 2bykD1 ASN 9 HB2 0.02 0.03 -0.04 -0.04 2.88 2.85 2bykD1 ASN 9 HB3 0.02 0.03 0.07 -0.04 2.79 2.87 2bykD1 ASN 9 HD21 0.04 0.08 -0.00 -0.04 7.03 7.11 2bykD1 ASN 9 HD22 0.03 0.00 -0.03 -0.04 7.74 7.71 2bykD1 LEU 10 H 0.01 0.04 0.04 -0.55 8.37 7.92 2bykD1 LEU 10 HA 0.00 0.23 0.82 -0.75 4.35 4.65 2bykD1 LEU 10 HB2 0.01 0.02 0.09 -0.04 1.64 1.71 2bykD1 LEU 10 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.57 2bykD1 LEU 10 HG 0.02 -0.07 -0.22 -0.04 1.64 1.32 2bykD1 LEU 10 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 2bykD1 LEU 10 HD23 0.00 0.04 -0.06 -0.04 0.89 0.82 2bykD1 PRO 11 HA 0.00 0.20 0.41 -0.51 4.44 4.54 2bykD1 PRO 11 HB2 -0.00 -0.16 0.05 -0.04 2.28 2.13 2bykD1 PRO 11 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2bykD1 PRO 11 HG2 0.00 0.08 0.04 -0.04 2.03 2.11 2bykD1 PRO 11 HG3 0.00 0.13 -0.03 -0.04 2.03 2.10 2bykD1 PRO 11 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 2bykD1 PRO 11 HD3 0.00 0.32 0.12 -0.04 3.65 4.06 2bykD1 ASN 12 H 0.00 0.26 0.19 -0.55 8.53 8.44 2bykD1 ASN 12 HA -0.00 0.12 0.51 -0.75 4.76 4.64 2bykD1 ASN 12 HB2 0.00 0.02 0.15 -0.04 2.88 3.01 2bykD1 ASN 12 HB3 -0.00 0.03 0.04 -0.04 2.79 2.81 2bykD1 ASN 12 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 2bykD1 ASN 12 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 2bykD1 ALA 13 H -0.00 0.07 -0.33 -0.55 8.40 7.59 2bykD1 ALA 13 HA -0.00 0.17 0.54 -0.75 4.34 4.29 2bykD1 ALA 13 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 2bykD1 VAL 14 H -0.00 0.24 -0.45 -0.55 8.24 7.48 2bykD1 VAL 14 HA -0.01 0.18 0.72 -0.75 4.13 4.27 2bykD1 VAL 14 HB -0.01 0.13 0.08 -0.04 2.12 2.28 2bykD1 VAL 14 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 2bykD1 VAL 14 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.86 2bykD1 ILE 15 H -0.01 0.63 0.10 -0.55 8.25 8.42 2bykD1 ILE 15 HA -0.02 0.05 0.35 -0.75 4.18 3.80 2bykD1 ILE 15 HB -0.01 0.01 0.06 -0.04 1.89 1.91 2bykD1 ILE 15 HG12 -0.01 -0.03 -0.00 -0.04 1.49 1.41 2bykD1 ILE 15 HG13 -0.01 0.09 -0.07 -0.04 1.21 1.19 2bykD1 ILE 15 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 2bykD1 ILE 15 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 2bykD1 GLY 16 H -0.01 -0.01 -1.10 -0.55 8.43 6.76 2bykD1 GLY 16 HA2 -0.01 0.07 0.45 -0.51 4.01 4.02 2bykD1 GLY 16 HA3 -0.01 0.12 0.18 -0.51 4.01 3.80 2bykD1 ARG 17 H -0.01 0.28 -0.12 -0.55 8.46 8.05 2bykD1 ARG 17 HA -0.01 0.07 0.41 -0.75 4.34 4.05 2bykD1 ARG 17 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 2bykD1 ARG 17 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 2bykD1 ARG 17 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.64 2bykD1 ARG 17 HG3 -0.01 0.31 0.20 -0.04 1.67 2.13 2bykD1 ARG 17 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 2bykD1 ARG 17 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.19 2bykD1 LEU 18 H -0.02 0.58 -0.35 -0.55 8.37 8.04 2bykD1 LEU 18 HA -0.03 0.06 0.38 -0.75 4.35 4.00 2bykD1 LEU 18 HB2 -0.03 0.21 0.06 -0.04 1.64 1.84 2bykD1 LEU 18 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.52 2bykD1 LEU 18 HG -0.06 0.00 -0.06 -0.04 1.64 1.48 2bykD1 LEU 18 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 2bykD1 LEU 18 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 2bykD1 ILE 19 H -0.02 0.48 -0.14 -0.55 8.25 8.02 2bykD1 ILE 19 HA -0.02 0.04 0.40 -0.75 4.18 3.84 2bykD1 ILE 19 HB -0.01 0.11 0.11 -0.04 1.89 2.06 2bykD1 ILE 19 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.39 2bykD1 ILE 19 HG13 -0.02 0.14 0.13 -0.04 1.21 1.42 2bykD1 ILE 19 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2bykD1 ILE 19 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.82 2bykD1 LYS 20 H -0.02 0.32 -0.47 -0.55 8.42 7.69 2bykD1 LYS 20 HA -0.01 0.05 0.39 -0.75 4.32 4.00 2bykD1 LYS 20 HB2 -0.01 0.06 0.10 -0.04 1.87 1.97 2bykD1 LYS 20 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 2bykD1 LYS 20 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2bykD1 LYS 20 HG3 -0.01 0.14 0.04 -0.04 1.46 1.59 2bykD1 LYS 20 HD2 -0.01 -0.05 -0.19 -0.04 1.69 1.40 2bykD1 LYS 20 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2bykD1 LYS 20 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2bykD1 LYS 20 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2bykD1 GLU 21 H -0.02 0.36 -0.24 -0.55 8.60 8.15 2bykD1 GLU 21 HA -0.02 0.07 0.51 -0.75 4.29 4.10 2bykD1 GLU 21 HB2 -0.03 0.07 0.09 -0.04 2.09 2.18 2bykD1 GLU 21 HB3 -0.02 -0.08 0.09 -0.04 1.99 1.94 2bykD1 GLU 21 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.25 2bykD1 GLU 21 HG3 -0.02 0.34 0.11 -0.04 2.34 2.74 2bykD1 ALA 22 H -0.02 0.18 -0.62 -0.55 8.40 7.39 2bykD1 ALA 22 HA -0.02 0.13 0.80 -0.75 4.34 4.50 2bykD1 ALA 22 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.37 2bykD1 LEU 23 H -0.01 0.26 -0.19 -0.55 8.37 7.88 2bykD1 LEU 23 HA -0.01 0.15 0.93 -0.75 4.35 4.68 2bykD1 LEU 23 HB2 -0.01 0.07 -0.00 -0.04 1.64 1.66 2bykD1 LEU 23 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.58 2bykD1 LEU 23 HG -0.01 0.21 -0.06 -0.04 1.64 1.74 2bykD1 LEU 23 HD13 -0.00 -0.05 -0.12 -0.04 0.93 0.72 2bykD1 LEU 23 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.73 2bykD1 PRO 24 HA -0.00 0.07 0.42 -0.51 4.44 4.42 2bykD1 PRO 24 HB2 -0.00 -0.08 0.07 -0.04 2.28 2.23 2bykD1 PRO 24 HB3 -0.00 0.01 0.11 -0.04 2.02 2.11 2bykD1 PRO 24 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2bykD1 PRO 24 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 2bykD1 PRO 24 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2bykD1 PRO 24 HD3 -0.00 0.22 0.24 -0.04 3.65 4.06 2bykD1 GLU 25 H -0.00 0.11 0.16 -0.55 8.60 8.33 2bykD1 GLU 25 HA -0.00 0.13 0.36 -0.75 4.29 4.02 2bykD1 GLU 25 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.04 2bykD1 GLU 25 HB3 -0.00 0.03 0.11 -0.04 1.99 2.09 2bykD1 GLU 25 HG2 -0.00 -0.07 0.14 -0.04 2.34 2.37 2bykD1 GLU 25 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 2bykD1 SER 26 H -0.00 -0.06 -0.45 -0.55 8.46 7.40 2bykD1 SER 26 HA -0.00 0.28 1.01 -0.75 4.49 5.03 2bykD1 SER 26 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.85 2bykD1 SER 26 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 2bykD1 ALA 27 H -0.00 0.62 -0.03 -0.55 8.40 8.44 2bykD1 ALA 27 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 2bykD1 ALA 27 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 2bykD1 SER 28 H -0.00 0.16 0.21 -0.55 8.46 8.28 2bykD1 SER 28 HA -0.00 0.22 0.71 -0.75 4.49 4.67 2bykD1 SER 28 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 2bykD1 SER 28 HB3 -0.00 0.13 -0.16 -0.04 3.93 3.86 2bykD1 VAL 29 H -0.00 0.28 0.10 -0.55 8.24 8.07 2bykD1 VAL 29 HA -0.00 0.12 0.86 -0.75 4.13 4.35 2bykD1 VAL 29 HB -0.00 0.01 0.05 -0.04 2.12 2.13 2bykD1 VAL 29 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 2bykD1 VAL 29 HG23 -0.00 0.04 -0.27 -0.04 0.95 0.67 2bykD1 SER 30 H -0.00 0.13 0.13 -0.55 8.46 8.17 2bykD1 SER 30 HA -0.00 0.15 0.45 -0.75 4.49 4.35 2bykD1 SER 30 HB2 0.00 -0.01 0.18 -0.04 3.95 4.08 2bykD1 SER 30 HB3 0.00 0.14 0.15 -0.04 3.93 4.18 2bykD1 LYS 31 H -0.00 0.20 0.21 -0.55 8.42 8.28 2bykD1 LYS 31 HA -0.00 0.16 0.46 -0.75 4.32 4.19 2bykD1 LYS 31 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 2bykD1 LYS 31 HB3 0.00 0.06 0.09 -0.04 1.79 1.90 2bykD1 LYS 31 HG2 -0.00 0.07 0.07 -0.04 1.46 1.56 2bykD1 LYS 31 HG3 -0.00 -0.06 0.16 -0.04 1.46 1.52 2bykD1 LYS 31 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 2bykD1 LYS 31 HD3 0.00 0.03 0.03 -0.04 1.68 1.71 2bykD1 LYS 31 HE2 -0.00 0.03 0.03 -0.04 2.99 3.00 2bykD1 LYS 31 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 2bykD1 GLU 32 H 0.00 0.06 -0.15 -0.55 8.60 7.97 2bykD1 GLU 32 HA 0.00 0.15 0.44 -0.75 4.29 4.13 2bykD1 GLU 32 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 2bykD1 GLU 32 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 2bykD1 GLU 32 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2bykD1 GLU 32 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2bykD1 ALA 33 H 0.00 0.11 -0.27 -0.55 8.40 7.70 2bykD1 ALA 33 HA 0.00 0.13 0.59 -0.75 4.34 4.31 2bykD1 ALA 33 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 2bykD1 ARG 34 H -0.00 0.46 -0.11 -0.55 8.46 8.25 2bykD1 ARG 34 HA -0.00 0.06 0.37 -0.75 4.34 4.01 2bykD1 ARG 34 HB2 -0.00 0.22 0.07 -0.04 1.90 2.15 2bykD1 ARG 34 HB3 -0.00 0.07 0.06 -0.04 1.80 1.88 2bykD1 ARG 34 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.55 2bykD1 ARG 34 HG3 -0.00 0.02 0.01 -0.04 1.67 1.65 2bykD1 ARG 34 HD2 -0.00 0.07 -0.04 -0.04 3.22 3.21 2bykD1 ARG 34 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2bykD1 ALA 35 H 0.00 0.24 -0.55 -0.55 8.40 7.55 2bykD1 ALA 35 HA 0.00 0.06 0.48 -0.75 4.34 4.13 2bykD1 ALA 35 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 2bykD1 ALA 36 H 0.00 0.30 -0.14 -0.55 8.40 8.02 2bykD1 ALA 36 HA 0.01 0.03 0.49 -0.75 4.34 4.12 2bykD1 ALA 36 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 2bykD1 ILE 37 H 0.00 0.63 -0.19 -0.55 8.25 8.14 2bykD1 ILE 37 HA 0.00 0.02 0.41 -0.75 4.18 3.87 2bykD1 ILE 37 HB -0.00 0.14 0.12 -0.04 1.89 2.10 2bykD1 ILE 37 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 2bykD1 ILE 37 HG13 0.00 0.05 0.04 -0.04 1.21 1.26 2bykD1 ILE 37 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.75 2bykD1 ILE 37 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.77 2bykD1 ALA 38 H 0.00 0.36 -0.27 -0.55 8.40 7.95 2bykD1 ALA 38 HA 0.00 0.03 0.49 -0.75 4.34 4.11 2bykD1 ALA 38 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2bykD1 ARG 39 H 0.01 0.43 -0.16 -0.55 8.46 8.19 2bykD1 ARG 39 HA 0.02 0.04 0.48 -0.75 4.34 4.12 2bykD1 ARG 39 HB2 0.01 0.12 0.18 -0.04 1.90 2.17 2bykD1 ARG 39 HB3 0.01 0.10 0.16 -0.04 1.80 2.04 2bykD1 ARG 39 HG2 0.02 -0.05 0.01 -0.04 1.67 1.61 2bykD1 ARG 39 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2bykD1 ARG 39 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2bykD1 ARG 39 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 2bykD1 ALA 40 H 0.02 0.59 -0.13 -0.55 8.40 8.33 2bykD1 ALA 40 HA 0.05 0.01 0.47 -0.75 4.34 4.11 2bykD1 ALA 40 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 2bykD1 ALA 41 H 0.03 0.53 -0.15 -0.55 8.40 8.26 2bykD1 ALA 41 HA 0.06 0.00 0.47 -0.75 4.34 4.12 2bykD1 ALA 41 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 2bykD1 SER 42 H 0.05 0.44 -0.35 -0.55 8.46 8.06 2bykD1 SER 42 HA 0.07 -0.00 0.51 -0.75 4.49 4.31 2bykD1 SER 42 HB2 0.04 0.23 0.18 -0.04 3.95 4.36 2bykD1 SER 42 HB3 0.04 -0.08 0.07 -0.04 3.93 3.92 2bykD1 VAL 43 H 0.08 0.33 -0.20 -0.55 8.24 7.90 2bykD1 VAL 43 HA 0.06 0.05 0.61 -0.75 4.13 4.10 2bykD1 VAL 43 HB 0.07 0.10 0.18 -0.04 2.12 2.42 2bykD1 VAL 43 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.84 2bykD1 VAL 43 HG23 0.02 0.04 0.03 -0.04 0.95 1.00 2bykD1 PHE 44 H 0.23 0.71 0.00 -0.55 8.34 8.73 2bykD1 PHE 44 HA 0.14 0.02 0.43 -0.75 4.62 4.45 2bykD1 PHE 44 HB2 0.01 0.04 0.13 -0.04 3.15 3.28 2bykD1 PHE 44 HB3 0.01 0.15 0.24 -0.04 3.06 3.41 2bykD1 PHE 44 HD2 -0.06 0.04 -0.03 -0.04 7.28 7.18 2bykD1 PHE 44 HE2 -0.68 0.01 -0.03 -0.04 7.38 6.63 2bykD1 PHE 44 HZ -0.23 -0.02 -0.02 -0.04 7.32 7.01 2bykD1 ALA 45 H 0.20 0.55 -0.18 -0.55 8.40 8.43 2bykD1 ALA 45 HA -0.09 -0.01 0.36 -0.75 4.34 3.85 2bykD1 ALA 45 HB3 0.08 0.04 0.10 -0.04 1.41 1.58 2bykD1 ILE 46 H 0.05 0.42 -0.21 -0.55 8.25 7.96 2bykD1 ILE 46 HA 0.01 0.01 0.42 -0.75 4.18 3.87 2bykD1 ILE 46 HB 0.06 0.07 0.15 -0.04 1.89 2.14 2bykD1 ILE 46 HG12 0.02 -0.07 0.06 -0.04 1.49 1.47 2bykD1 ILE 46 HG13 0.04 0.35 0.21 -0.04 1.21 1.76 2bykD1 ILE 46 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 2bykD1 ILE 46 HD13 0.03 -0.03 0.01 -0.04 0.88 0.85 2bykD1 PHE 47 H 0.14 0.71 -0.17 -0.55 8.34 8.47 2bykD1 PHE 47 HA -0.05 -0.00 0.48 -0.75 4.62 4.30 2bykD1 PHE 47 HB2 -0.02 0.10 0.15 -0.04 3.15 3.34 2bykD1 PHE 47 HB3 -0.12 0.08 0.20 -0.04 3.06 3.18 2bykD1 PHE 47 HD2 0.01 -0.00 0.03 -0.04 7.28 7.27 2bykD1 PHE 47 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 2bykD1 PHE 47 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2bykD1 VAL 48 H -0.28 0.83 0.03 -0.55 8.24 8.28 2bykD1 VAL 48 HA -0.40 0.00 0.36 -0.75 4.13 3.34 2bykD1 VAL 48 HB -0.43 0.10 0.11 -0.04 2.12 1.86 2bykD1 VAL 48 HG13 -0.19 -0.02 -0.14 -0.04 0.97 0.57 2bykD1 VAL 48 HG23 -0.92 0.02 0.01 -0.04 0.95 0.02 2bykD1 THR 49 H -0.13 0.56 -0.23 -0.55 8.28 7.93 2bykD1 THR 49 HA -0.08 -0.02 0.41 -0.75 4.39 3.94 2bykD1 THR 49 HB -0.04 0.12 0.17 -0.04 4.32 4.52 2bykD1 THR 49 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 2bykD1 SER 50 H -0.07 0.59 -0.13 -0.55 8.46 8.31 2bykD1 SER 50 HA -0.03 -0.01 0.43 -0.75 4.49 4.13 2bykD1 SER 50 HB2 0.02 0.23 0.24 -0.04 3.95 4.40 2bykD1 SER 50 HB3 -0.05 0.11 0.25 -0.04 3.93 4.19 2bykD1 SER 51 H -0.28 0.82 -0.00 -0.55 8.46 8.45 2bykD1 SER 51 HA -0.16 0.00 0.39 -0.75 4.49 3.97 2bykD1 SER 51 HB2 -0.35 0.06 0.08 -0.04 3.95 3.70 2bykD1 SER 51 HB3 -0.27 -0.05 0.02 -0.04 3.93 3.59 2bykD1 SER 52 H -0.13 0.55 -0.32 -0.55 8.46 8.02 2bykD1 SER 52 HA -0.06 0.02 0.53 -0.75 4.49 4.23 2bykD1 SER 52 HB2 -0.06 0.14 0.12 -0.04 3.95 4.11 2bykD1 SER 52 HB3 -0.03 -0.17 -0.09 -0.04 3.93 3.60 2bykD1 THR 53 H -0.05 0.65 -0.09 -0.55 8.28 8.24 2bykD1 THR 53 HA 0.01 -0.04 0.41 -0.75 4.39 4.02 2bykD1 THR 53 HB -0.02 0.16 0.16 -0.04 4.32 4.59 2bykD1 THR 53 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.13 2bykD1 ALA 54 H -0.03 0.39 -0.31 -0.55 8.40 7.91 2bykD1 ALA 54 HA 0.05 0.05 0.43 -0.75 4.34 4.11 2bykD1 ALA 54 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2bykD1 LEU 55 H -0.03 0.42 -0.13 -0.55 8.37 8.08 2bykD1 LEU 55 HA -0.03 0.03 0.40 -0.75 4.35 3.99 2bykD1 LEU 55 HB2 -0.04 0.04 0.13 -0.04 1.64 1.73 2bykD1 LEU 55 HB3 -0.03 0.04 0.26 -0.04 1.64 1.88 2bykD1 LEU 55 HG -0.02 -0.04 -0.25 -0.04 1.64 1.29 2bykD1 LEU 55 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 2bykD1 LEU 55 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 2bykD1 ALA 56 H 0.02 0.75 -0.03 -0.55 8.40 8.59 2bykD1 ALA 56 HA 0.02 -0.05 0.32 -0.75 4.34 3.87 2bykD1 ALA 56 HB3 0.12 0.01 -0.01 -0.04 1.41 1.48 2bykD1 HIS 57 H 0.12 0.53 -0.17 -0.55 8.41 8.34 2bykD1 HIS 57 HA -0.01 -0.04 0.37 -0.75 4.63 4.20 2bykD1 HIS 57 HB2 -0.00 0.01 0.15 -0.04 3.26 3.38 2bykD1 HIS 57 HB3 -0.02 0.13 0.15 -0.04 3.20 3.42 2bykD1 HIS 57 HD2 -0.02 0.01 -0.07 -0.04 6.97 6.84 2bykD1 HIS 57 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 2bykD1 LYS 58 H -0.06 0.42 -0.52 -0.55 8.42 7.69 2bykD1 LYS 58 HA -0.28 0.01 0.53 -0.75 4.32 3.84 2bykD1 LYS 58 HB2 -0.06 0.09 0.14 -0.04 1.87 2.00 2bykD1 LYS 58 HB3 -0.09 0.06 0.17 -0.04 1.79 1.89 2bykD1 LYS 58 HG2 -0.09 -0.02 -0.07 -0.04 1.46 1.24 2bykD1 LYS 58 HG3 -0.09 -0.03 0.07 -0.04 1.46 1.36 2bykD1 LYS 58 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 2bykD1 LYS 58 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 2bykD1 LYS 58 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2bykD1 LYS 58 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.91 2bykD1 GLN 59 H -0.18 0.53 0.08 -0.55 8.47 8.35 2bykD1 GLN 59 HA -0.17 0.02 0.48 -0.75 4.36 3.94 2bykD1 GLN 59 HB2 -0.49 0.04 0.03 -0.04 2.15 1.70 2bykD1 GLN 59 HB3 -0.32 -0.07 0.14 -0.04 2.02 1.73 2bykD1 GLN 59 HG2 -0.11 -0.02 0.02 -0.04 2.40 2.24 2bykD1 GLN 59 HG3 -0.13 0.10 0.04 -0.04 2.39 2.37 2bykD1 GLN 59 HE21 0.01 -0.13 -0.08 -0.04 6.97 6.73 2bykD1 GLN 59 HE22 -0.10 0.07 -0.12 -0.04 7.69 7.51 2bykD1 ASN 60 H -0.23 0.15 -1.32 -0.55 8.53 6.58 2bykD1 ASN 60 HA -0.12 0.10 0.27 -0.75 4.76 4.26 2bykD1 ASN 60 HB2 -0.11 0.01 -0.32 -0.04 2.88 2.42 2bykD1 ASN 60 HB3 -0.05 0.01 0.29 -0.04 2.79 3.00 2bykD1 ASN 60 HD21 -0.03 -0.07 0.00 -0.04 7.03 6.90 2bykD1 ASN 60 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 2bykD1 HIS 61 H 0.04 0.24 -0.15 -0.55 8.41 7.99 2bykD1 HIS 61 HA 0.01 0.14 0.87 -0.75 4.63 4.89 2bykD1 HIS 61 HB2 0.01 -0.11 -0.24 -0.04 3.26 2.89 2bykD1 HIS 61 HB3 0.01 0.15 -0.10 -0.04 3.20 3.22 2bykD1 HIS 61 HD2 -0.00 0.25 0.03 -0.04 6.97 7.20 2bykD1 HIS 61 HE1 -0.01 -0.11 -0.03 -0.04 7.75 7.55 2bykD1 LYS 62 H 0.08 0.00 0.12 -0.55 8.42 8.07 2bykD1 LYS 62 HA 0.06 0.12 0.52 -0.75 4.32 4.27 2bykD1 LYS 62 HB2 0.02 0.00 0.00 -0.04 1.87 1.85 2bykD1 LYS 62 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 2bykD1 LYS 62 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 2bykD1 LYS 62 HG3 0.04 0.05 0.06 -0.04 1.46 1.57 2bykD1 LYS 62 HD2 0.01 0.00 0.26 -0.04 1.69 1.92 2bykD1 LYS 62 HD3 -0.02 0.01 0.09 -0.04 1.68 1.72 2bykD1 LYS 62 HE2 -0.01 0.01 0.05 -0.04 2.99 2.99 2bykD1 LYS 62 HE3 0.04 0.09 0.08 -0.04 2.99 3.16 2bykD1 THR 63 H 0.00 0.02 0.05 -0.55 8.28 7.79 2bykD1 THR 63 HA 0.01 0.24 0.86 -0.75 4.39 4.75 2bykD1 THR 63 HB -0.04 -0.02 -0.04 -0.04 4.32 4.17 2bykD1 THR 63 HG23 -0.01 0.06 0.04 -0.04 1.22 1.26 2bykD1 ILE 64 H 0.00 0.16 0.12 -0.55 8.25 7.98 2bykD1 ILE 64 HA 0.04 0.09 0.61 -0.75 4.18 4.17 2bykD1 ILE 64 HB -0.01 0.00 0.07 -0.04 1.89 1.92 2bykD1 ILE 64 HG12 0.02 0.07 -0.17 -0.04 1.49 1.37 2bykD1 ILE 64 HG13 0.01 0.00 -0.03 -0.04 1.21 1.16 2bykD1 ILE 64 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.69 2bykD1 ILE 64 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 2bykD1 THR 65 H 0.03 0.10 0.19 -0.55 8.28 8.06 2bykD1 THR 65 HA -0.03 0.32 0.91 -0.75 4.39 4.84 2bykD1 THR 65 HB -0.03 0.03 0.15 -0.04 4.32 4.42 2bykD1 THR 65 HG23 -0.13 0.08 -0.08 -0.04 1.22 1.05 2bykD1 ALA 66 H -0.01 0.26 0.17 -0.55 8.40 8.27 2bykD1 ALA 66 HA -0.01 0.10 0.40 -0.75 4.34 4.08 2bykD1 ALA 66 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 2bykD1 LYS 67 H 0.01 0.07 -0.21 -0.55 8.42 7.73 2bykD1 LYS 67 HA 0.02 0.11 0.37 -0.75 4.32 4.06 2bykD1 LYS 67 HB2 0.04 -0.06 0.07 -0.04 1.87 1.87 2bykD1 LYS 67 HB3 0.04 0.08 -0.05 -0.04 1.79 1.81 2bykD1 LYS 67 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 2bykD1 LYS 67 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 2bykD1 LYS 67 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 2bykD1 LYS 67 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 2bykD1 LYS 67 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2bykD1 LYS 67 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2bykD1 ASP 68 H 0.03 0.01 -0.23 -0.55 8.40 7.66 2bykD1 ASP 68 HA 0.02 0.08 0.35 -0.75 4.63 4.32 2bykD1 ASP 68 HB2 0.03 0.08 0.19 -0.04 2.71 2.97 2bykD1 ASP 68 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 2bykD1 ILE 69 H -0.00 0.46 -0.17 -0.55 8.25 7.99 2bykD1 ILE 69 HA -0.03 0.05 0.37 -0.75 4.18 3.81 2bykD1 ILE 69 HB -0.01 0.08 0.14 -0.04 1.89 2.06 2bykD1 ILE 69 HG12 -0.04 0.01 -0.04 -0.04 1.49 1.38 2bykD1 ILE 69 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.16 2bykD1 ILE 69 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 2bykD1 ILE 69 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2bykD1 LEU 70 H 0.01 0.60 -0.08 -0.55 8.37 8.35 2bykD1 LEU 70 HA 0.04 -0.02 0.40 -0.75 4.35 4.02 2bykD1 LEU 70 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 2bykD1 LEU 70 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.58 2bykD1 LEU 70 HG 0.02 0.11 0.04 -0.04 1.64 1.78 2bykD1 LEU 70 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 2bykD1 LEU 70 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2bykD1 GLN 71 H 0.01 0.74 -0.07 -0.55 8.47 8.59 2bykD1 GLN 71 HA 0.00 -0.00 0.39 -0.75 4.36 3.99 2bykD1 GLN 71 HB2 -0.00 0.10 0.15 -0.04 2.15 2.36 2bykD1 GLN 71 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.94 2bykD1 GLN 71 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 2bykD1 GLN 71 HG3 0.01 0.12 0.04 -0.04 2.39 2.51 2bykD1 GLN 71 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.87 2bykD1 GLN 71 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2bykD1 THR 72 H -0.02 0.54 -0.29 -0.55 8.28 7.96 2bykD1 THR 72 HA -0.05 0.01 0.38 -0.75 4.39 3.98 2bykD1 THR 72 HB -0.07 0.17 0.18 -0.04 4.32 4.56 2bykD1 THR 72 HG23 -0.15 -0.01 -0.16 -0.04 1.22 0.85 2bykD1 LEU 73 H -0.00 0.61 -0.00 -0.55 8.37 8.43 2bykD1 LEU 73 HA 0.07 0.01 0.35 -0.75 4.35 4.02 2bykD1 LEU 73 HB2 0.05 0.11 0.09 -0.04 1.64 1.85 2bykD1 LEU 73 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 2bykD1 LEU 73 HG 0.02 0.18 0.03 -0.04 1.64 1.83 2bykD1 LEU 73 HD13 0.18 -0.03 -0.07 -0.04 0.93 0.97 2bykD1 LEU 73 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 2bykD1 THR 74 H 0.01 0.44 -0.62 -0.55 8.28 7.56 2bykD1 THR 74 HA 0.00 -0.10 0.42 -0.75 4.39 3.96 2bykD1 THR 74 HB -0.00 0.37 0.20 -0.04 4.32 4.85 2bykD1 THR 74 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 2bykD1 GLU 75 H -0.02 0.42 0.02 -0.55 8.60 8.47 2bykD1 GLU 75 HA -0.03 0.08 0.59 -0.75 4.29 4.18 2bykD1 GLU 75 HB2 -0.04 0.07 0.12 -0.04 2.09 2.20 2bykD1 GLU 75 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 2bykD1 GLU 75 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 2bykD1 GLU 75 HG3 -0.02 0.16 0.07 -0.04 2.34 2.51 2bykD1 LEU 76 H -0.03 0.26 -0.52 -0.55 8.37 7.54 2bykD1 LEU 76 HA -0.03 0.16 0.71 -0.75 4.35 4.43 2bykD1 LEU 76 HB2 0.14 -0.02 0.03 -0.04 1.64 1.75 2bykD1 LEU 76 HB3 0.13 -0.04 0.13 -0.04 1.64 1.82 2bykD1 LEU 76 HG -0.07 0.23 -0.07 -0.04 1.64 1.68 2bykD1 LEU 76 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.59 2bykD1 LEU 76 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 2bykD1 ASP 77 H -0.10 0.31 -0.49 -0.55 8.40 7.58 2bykD1 ASP 77 HA -0.13 0.06 0.35 -0.75 4.63 4.16 2bykD1 ASP 77 HB2 -0.33 0.33 0.03 -0.04 2.71 2.69 2bykD1 ASP 77 HB3 -0.24 -0.08 0.26 -0.04 2.70 2.60 2bykD1 PHE 78 H -0.10 0.62 -0.12 -0.55 8.34 8.19 2bykD1 PHE 78 HA -0.28 0.16 0.82 -0.75 4.62 4.57 2bykD1 PHE 78 HB2 -0.33 0.08 0.14 -0.04 3.15 3.01 2bykD1 PHE 78 HB3 -1.41 -0.13 0.21 -0.04 3.06 1.69 2bykD1 PHE 78 HD2 -0.18 -0.04 0.01 -0.04 7.28 7.03 2bykD1 PHE 78 HE2 0.15 -0.02 -0.01 -0.04 7.38 7.46 2bykD1 PHE 78 HZ 0.14 -0.02 -0.01 -0.04 7.32 7.38 2bykD1 GLU 79 H -0.04 0.18 -0.53 -0.55 8.60 7.66 2bykD1 GLU 79 HA 0.04 0.03 0.24 -0.75 4.29 3.85 2bykD1 GLU 79 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 2bykD1 GLU 79 HB3 -0.00 0.10 0.16 -0.04 1.99 2.20 2bykD1 GLU 79 HG2 0.00 -0.07 -0.05 -0.04 2.34 2.18 2bykD1 GLU 79 HG3 0.02 0.01 -0.09 -0.04 2.34 2.24 2bykD1 SER 80 H 0.12 0.12 -0.50 -0.55 8.46 7.66 2bykD1 SER 80 HA 0.12 0.11 0.45 -0.75 4.49 4.41 2bykD1 SER 80 HB2 0.16 0.02 0.03 -0.04 3.95 4.11 2bykD1 SER 80 HB3 0.12 0.02 0.03 -0.04 3.93 4.06 2bykD1 PHE 81 H 0.42 0.49 -0.21 -0.55 8.34 8.48 2bykD1 PHE 81 HA 0.04 0.05 0.45 -0.75 4.62 4.41 2bykD1 PHE 81 HB2 0.11 0.12 0.13 -0.04 3.15 3.47 2bykD1 PHE 81 HB3 0.05 -0.07 -0.03 -0.04 3.06 2.97 2bykD1 PHE 81 HD2 0.07 -0.10 -0.06 -0.04 7.28 7.15 2bykD1 PHE 81 HE2 -0.23 0.00 -0.01 -0.04 7.38 7.10 2bykD1 PHE 81 HZ -0.36 0.01 -0.00 -0.04 7.32 6.93 2bykD1 VAL 82 H 0.20 0.20 -0.17 -0.55 8.24 7.92 2bykD1 VAL 82 HA 0.11 -0.06 0.25 -0.75 4.13 3.68 2bykD1 VAL 82 HB 0.08 0.27 0.09 -0.04 2.12 2.51 2bykD1 VAL 82 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 2bykD1 VAL 82 HG23 0.07 -0.02 0.02 -0.04 0.95 0.97 2bykD1 PRO 83 HA 0.04 0.03 0.41 -0.51 4.44 4.41 2bykD1 PRO 83 HB2 0.04 0.02 0.10 -0.04 2.28 2.41 2bykD1 PRO 83 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2bykD1 PRO 83 HG2 0.05 0.06 0.05 -0.04 2.03 2.15 2bykD1 PRO 83 HG3 0.04 0.00 0.05 -0.04 2.03 2.09 2bykD1 PRO 83 HD2 0.10 0.35 -0.49 -0.04 3.68 3.60 2bykD1 PRO 83 HD3 0.08 0.23 0.02 -0.04 3.65 3.94 2bykD1 SER 84 H 0.05 0.36 -0.04 -0.55 8.46 8.28 2bykD1 SER 84 HA 0.01 0.02 0.49 -0.75 4.49 4.27 2bykD1 SER 84 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 2bykD1 SER 84 HB3 -0.01 0.12 0.16 -0.04 3.93 4.16 2bykD1 LEU 85 H 0.05 0.61 -0.10 -0.55 8.37 8.39 2bykD1 LEU 85 HA 0.02 0.01 0.39 -0.75 4.35 4.01 2bykD1 LEU 85 HB2 0.08 0.11 -0.07 -0.04 1.64 1.71 2bykD1 LEU 85 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.56 2bykD1 LEU 85 HG 0.09 0.09 -0.11 -0.04 1.64 1.67 2bykD1 LEU 85 HD13 0.19 -0.01 -0.13 -0.04 0.93 0.94 2bykD1 LEU 85 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2bykD1 THR 86 H 0.04 0.48 -0.54 -0.55 8.28 7.71 2bykD1 THR 86 HA 0.03 -0.01 0.50 -0.75 4.39 4.15 2bykD1 THR 86 HB 0.03 0.22 0.15 -0.04 4.32 4.68 2bykD1 THR 86 HG23 0.03 -0.04 -0.03 -0.04 1.22 1.14 2bykD1 GLN 87 H 0.02 0.39 0.00 -0.55 8.47 8.34 2bykD1 GLN 87 HA 0.02 0.02 0.47 -0.75 4.36 4.12 2bykD1 GLN 87 HB2 0.02 0.06 0.22 -0.04 2.15 2.41 2bykD1 GLN 87 HB3 0.01 0.07 0.13 -0.04 2.02 2.20 2bykD1 GLN 87 HG2 0.02 -0.04 0.11 -0.04 2.40 2.45 2bykD1 GLN 87 HG3 0.01 0.00 0.04 -0.04 2.39 2.41 2bykD1 GLN 87 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 2bykD1 GLN 87 HE22 0.02 -0.05 0.03 -0.04 7.69 7.64 2bykD1 ASP 88 H 0.02 0.55 -0.17 -0.55 8.40 8.25 2bykD1 ASP 88 HA 0.03 0.01 0.41 -0.75 4.63 4.33 2bykD1 ASP 88 HB2 0.01 0.17 0.17 -0.04 2.71 3.01 2bykD1 ASP 88 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.59 2bykD1 LEU 89 H 0.03 0.50 -0.17 -0.55 8.37 8.18 2bykD1 LEU 89 HA 0.07 -0.01 0.43 -0.75 4.35 4.08 2bykD1 LEU 89 HB2 0.03 0.14 0.16 -0.04 1.64 1.93 2bykD1 LEU 89 HB3 0.05 -0.05 0.04 -0.04 1.64 1.63 2bykD1 LEU 89 HG -0.02 0.15 0.10 -0.04 1.64 1.83 2bykD1 LEU 89 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 2bykD1 LEU 89 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.76 2bykD1 GLU 90 H 0.05 0.39 -0.48 -0.55 8.60 8.01 2bykD1 GLU 90 HA 0.05 0.06 0.56 -0.75 4.29 4.21 2bykD1 GLU 90 HB2 0.03 0.16 0.18 -0.04 2.09 2.42 2bykD1 GLU 90 HB3 0.03 0.00 -0.01 -0.04 1.99 1.97 2bykD1 GLU 90 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 2bykD1 GLU 90 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 2bykD1 VAL 91 H 0.05 0.45 0.01 -0.55 8.24 8.20 2bykD1 VAL 91 HA 0.02 0.04 0.42 -0.75 4.13 3.86 2bykD1 VAL 91 HB 0.06 0.11 0.19 -0.04 2.12 2.43 2bykD1 VAL 91 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.88 2bykD1 VAL 91 HG23 0.02 0.06 0.09 -0.04 0.95 1.08 2bykD1 TYR 92 H 0.17 0.58 -0.10 -0.55 8.29 8.39 2bykD1 TYR 92 HA 0.00 0.01 0.38 -0.75 4.56 4.20 2bykD1 TYR 92 HB2 0.00 0.01 0.07 -0.04 3.06 3.11 2bykD1 TYR 92 HB3 0.00 0.03 0.14 -0.04 2.98 3.11 2bykD1 TYR 92 HD2 0.00 0.03 -0.05 -0.04 7.15 7.10 2bykD1 TYR 92 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.76 2bykD1 ARG 93 H 0.18 0.54 -0.20 -0.55 8.46 8.43 2bykD1 ARG 93 HA -0.11 -0.03 0.38 -0.75 4.34 3.83 2bykD1 ARG 93 HB2 0.07 0.16 0.23 -0.04 1.90 2.32 2bykD1 ARG 93 HB3 0.03 -0.05 0.08 -0.04 1.80 1.82 2bykD1 ARG 93 HG2 0.10 -0.07 0.08 -0.04 1.67 1.74 2bykD1 ARG 93 HG3 0.28 -0.04 0.11 -0.04 1.67 1.99 2bykD1 ARG 93 HD2 0.09 0.10 -0.01 -0.04 3.22 3.35 2bykD1 ARG 93 HD3 0.06 -0.03 0.02 -0.04 3.22 3.23 2bykD1 LYS 94 H -0.02 0.28 -0.81 -0.55 8.42 7.32 2bykD1 LYS 94 HA -0.03 0.08 0.58 -0.75 4.32 4.19 2bykD1 LYS 94 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 2bykD1 LYS 94 HB3 -0.01 0.17 0.23 -0.04 1.79 2.14 2bykD1 LYS 94 HG2 -0.02 -0.02 -0.27 -0.04 1.46 1.11 2bykD1 LYS 94 HG3 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2bykD1 LYS 94 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2bykD1 LYS 94 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 2bykD1 LYS 94 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2bykD1 LYS 94 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2bykD1 VAL 95 H -0.07 0.50 0.14 -0.55 8.24 8.27 2bykD1 VAL 95 HA -0.05 0.04 0.52 -0.75 4.13 3.89 2bykD1 VAL 95 HB -0.05 -0.03 0.11 -0.04 2.12 2.11 2bykD1 VAL 95 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 2bykD1 VAL 95 HG23 -0.07 0.06 0.02 -0.04 0.95 0.91 2bykD1 VAL 96 H -0.20 0.32 -0.48 -0.55 8.24 7.32 2bykD1 VAL 96 HA -0.19 0.05 0.50 -0.75 4.13 3.73 2bykD1 VAL 96 HB -0.31 0.05 0.08 -0.04 2.12 1.89 2bykD1 VAL 96 HG13 -0.14 -0.02 -0.16 -0.04 0.97 0.60 2bykD1 VAL 96 HG23 -0.97 0.01 -0.04 -0.04 0.95 -0.09 2bykD1 LYS 97 H -0.10 0.34 -0.22 -0.55 8.42 7.89 2bykD1 LYS 97 HA -0.05 0.07 0.57 -0.75 4.32 4.16 2bykD1 GLU 98 H -0.06 0.33 -1.28 -0.55 8.60 7.05 2bykD1 GLU 98 HA -0.03 0.08 0.38 -0.75 4.29 3.98