============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 42 0.900 6.234 21.046 3.799 -99.200 -91.000 TYR 43 0.840 0.447 15.745 -2.717 -99.200 -91.000 TYR 54 0.840 15.206 9.176 -10.462 -99.200 -91.000 PHE 63 1.000 10.519 -6.827 -6.688 -99.200 -91.000 PHE 72 1.000 11.738 3.369 -5.346 -99.200 -91.000 PHE 76 1.000 8.331 8.448 -4.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8eA1 GLU 3 HA -0.00 0.08 0.15 -0.75 4.29 3.77 2d8eA1 GLU 3 HB2 -0.00 -0.15 0.21 -0.04 2.09 2.10 2d8eA1 GLU 3 HB3 -0.00 0.12 0.10 -0.04 1.99 2.17 2d8eA1 GLU 3 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2d8eA1 GLU 3 HG3 -0.00 -0.37 -0.01 -0.04 2.34 1.92 2d8eA1 ARG 4 H -0.00 0.17 0.13 -0.55 8.46 8.21 2d8eA1 ARG 4 HA -0.00 0.12 0.50 -0.75 4.34 4.20 2d8eA1 ARG 4 HB2 -0.00 -0.03 0.17 -0.04 1.90 2.00 2d8eA1 ARG 4 HB3 -0.00 0.05 0.03 -0.04 1.80 1.83 2d8eA1 ARG 4 HG2 -0.00 0.04 0.06 -0.04 1.67 1.72 2d8eA1 ARG 4 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 2d8eA1 ARG 4 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 2d8eA1 ARG 4 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2d8eA1 ILE 5 H -0.00 0.11 -0.05 -0.55 8.25 7.76 2d8eA1 ILE 5 HA -0.00 0.10 0.44 -0.75 4.18 3.96 2d8eA1 ILE 5 HB -0.00 -0.00 0.07 -0.04 1.89 1.92 2d8eA1 ILE 5 HG12 -0.00 0.04 0.03 -0.04 1.49 1.51 2d8eA1 ILE 5 HG13 -0.00 -0.07 0.06 -0.04 1.21 1.15 2d8eA1 ILE 5 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 2d8eA1 ILE 5 HD13 -0.00 0.02 0.02 -0.04 0.88 0.87 2d8eA1 GLN 6 H -0.00 0.12 -0.32 -0.55 8.47 7.72 2d8eA1 GLN 6 HA -0.00 0.03 0.39 -0.75 4.36 4.03 2d8eA1 GLN 6 HB2 -0.00 0.34 0.10 -0.04 2.15 2.55 2d8eA1 GLN 6 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 2d8eA1 GLN 6 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 2d8eA1 GLN 6 HG3 -0.00 -0.11 0.03 -0.04 2.39 2.27 2d8eA1 GLN 6 HE21 -0.00 -0.09 0.02 -0.04 6.97 6.86 2d8eA1 GLN 6 HE22 -0.00 0.49 0.05 -0.04 7.69 8.19 2d8eA1 ALA 7 H -0.00 0.52 -0.21 -0.55 8.40 8.17 2d8eA1 ALA 7 HA 0.00 0.04 0.45 -0.75 4.34 4.07 2d8eA1 ALA 7 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2d8eA1 LEU 8 H -0.00 0.59 -0.06 -0.55 8.37 8.36 2d8eA1 LEU 8 HA 0.00 0.02 0.47 -0.75 4.35 4.08 2d8eA1 LEU 8 HB2 -0.00 0.08 0.20 -0.04 1.64 1.88 2d8eA1 LEU 8 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 2d8eA1 LEU 8 HG -0.00 0.04 0.09 -0.04 1.64 1.73 2d8eA1 LEU 8 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2d8eA1 LEU 8 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2d8eA1 ARG 9 H 0.00 0.63 -0.15 -0.55 8.46 8.38 2d8eA1 ARG 9 HA 0.00 0.00 0.48 -0.75 4.34 4.07 2d8eA1 ARG 9 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 2d8eA1 ARG 9 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 2d8eA1 ARG 9 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 2d8eA1 ARG 9 HG3 -0.00 0.16 0.06 -0.04 1.67 1.85 2d8eA1 ARG 9 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.08 2d8eA1 ARG 9 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2d8eA1 LYS 10 H 0.00 0.48 -0.28 -0.55 8.42 8.07 2d8eA1 LYS 10 HA 0.00 0.01 0.52 -0.75 4.32 4.10 2d8eA1 LYS 10 HB2 0.00 0.20 0.24 -0.04 1.87 2.27 2d8eA1 LYS 10 HB3 0.00 -0.05 0.05 -0.04 1.79 1.74 2d8eA1 LYS 10 HG2 0.00 -0.01 0.04 -0.04 1.46 1.44 2d8eA1 LYS 10 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2d8eA1 LYS 10 HD2 0.00 -0.22 -0.14 -0.04 1.69 1.29 2d8eA1 LYS 10 HD3 0.00 0.44 0.13 -0.04 1.68 2.21 2d8eA1 LYS 10 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2d8eA1 LYS 10 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2d8eA1 GLU 11 H 0.00 0.40 -0.20 -0.55 8.60 8.26 2d8eA1 GLU 11 HA 0.01 0.03 0.49 -0.75 4.29 4.06 2d8eA1 GLU 11 HB2 0.00 0.16 0.20 -0.04 2.09 2.41 2d8eA1 GLU 11 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 2d8eA1 GLU 11 HG2 0.00 0.24 0.10 -0.04 2.34 2.64 2d8eA1 GLU 11 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2d8eA1 VAL 12 H 0.01 0.52 -0.12 -0.55 8.24 8.09 2d8eA1 VAL 12 HA 0.01 0.01 0.45 -0.75 4.13 3.85 2d8eA1 VAL 12 HB 0.01 0.14 0.20 -0.04 2.12 2.43 2d8eA1 VAL 12 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2d8eA1 VAL 12 HG23 0.01 0.05 0.04 -0.04 0.95 1.01 2d8eA1 ASP 13 H 0.00 0.52 -0.23 -0.55 8.40 8.15 2d8eA1 ASP 13 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 2d8eA1 ASP 13 HB2 0.00 0.19 0.21 -0.04 2.71 3.07 2d8eA1 ASP 13 HB3 0.00 -0.06 0.04 -0.04 2.70 2.64 2d8eA1 ARG 14 H 0.01 0.51 -0.15 -0.55 8.46 8.26 2d8eA1 ARG 14 HA 0.00 0.00 0.43 -0.75 4.34 4.02 2d8eA1 ARG 14 HB2 0.01 0.14 0.20 -0.04 1.90 2.21 2d8eA1 ARG 14 HB3 0.01 -0.05 0.06 -0.04 1.80 1.77 2d8eA1 ARG 14 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 2d8eA1 ARG 14 HG3 0.00 0.32 0.17 -0.04 1.67 2.12 2d8eA1 ARG 14 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.13 2d8eA1 ARG 14 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2d8eA1 VAL 15 H 0.01 0.57 -0.13 -0.55 8.24 8.14 2d8eA1 VAL 15 HA 0.01 0.01 0.46 -0.75 4.13 3.86 2d8eA1 VAL 15 HB 0.02 0.09 0.19 -0.04 2.12 2.37 2d8eA1 VAL 15 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 2d8eA1 VAL 15 HG23 0.02 0.05 0.05 -0.04 0.95 1.03 2d8eA1 ASN 16 H 0.01 0.77 -0.06 -0.55 8.53 8.71 2d8eA1 ASN 16 HA -0.00 -0.02 0.43 -0.75 4.76 4.42 2d8eA1 ASN 16 HB2 0.00 0.15 0.22 -0.04 2.88 3.21 2d8eA1 ASN 16 HB3 -0.00 -0.06 -0.01 -0.04 2.79 2.67 2d8eA1 ASN 16 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 2d8eA1 ASN 16 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 2d8eA1 ARG 17 H 0.00 0.61 -0.14 -0.55 8.46 8.38 2d8eA1 ARG 17 HA -0.00 -0.00 0.48 -0.75 4.34 4.06 2d8eA1 ARG 17 HB2 0.00 0.14 0.16 -0.04 1.90 2.17 2d8eA1 ARG 17 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 2d8eA1 ARG 17 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.61 2d8eA1 ARG 17 HG3 0.00 0.26 0.10 -0.04 1.67 1.99 2d8eA1 ARG 17 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 2d8eA1 ARG 17 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2d8eA1 GLU 18 H 0.01 0.48 -0.19 -0.55 8.60 8.36 2d8eA1 GLU 18 HA 0.01 0.01 0.49 -0.75 4.29 4.05 2d8eA1 GLU 18 HB2 0.01 0.13 0.20 -0.04 2.09 2.39 2d8eA1 GLU 18 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 2d8eA1 GLU 18 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 2d8eA1 GLU 18 HG3 0.01 0.44 0.14 -0.04 2.34 2.89 2d8eA1 ILE 19 H 0.00 0.63 -0.09 -0.55 8.25 8.25 2d8eA1 ILE 19 HA -0.00 -0.01 0.44 -0.75 4.18 3.86 2d8eA1 ILE 19 HB -0.02 0.17 0.20 -0.04 1.89 2.20 2d8eA1 ILE 19 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 2d8eA1 ILE 19 HG13 0.00 0.18 0.10 -0.04 1.21 1.46 2d8eA1 ILE 19 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.72 2d8eA1 ILE 19 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2d8eA1 LEU 20 H -0.01 0.55 -0.15 -0.55 8.37 8.23 2d8eA1 LEU 20 HA -0.01 -0.00 0.43 -0.75 4.35 4.01 2d8eA1 LEU 20 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 2d8eA1 LEU 20 HB3 -0.00 0.14 0.19 -0.04 1.64 1.93 2d8eA1 LEU 20 HG -0.00 -0.01 -0.20 -0.04 1.64 1.39 2d8eA1 LEU 20 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2d8eA1 LEU 20 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 2d8eA1 ARG 21 H 0.00 0.52 -0.21 -0.55 8.46 8.22 2d8eA1 ARG 21 HA 0.00 0.01 0.43 -0.75 4.34 4.03 2d8eA1 ARG 21 HB2 0.01 0.03 0.15 -0.04 1.90 2.04 2d8eA1 ARG 21 HB3 0.01 0.14 0.20 -0.04 1.80 2.10 2d8eA1 ARG 21 HG2 0.01 -0.04 -0.25 -0.04 1.67 1.35 2d8eA1 ARG 21 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 2d8eA1 ARG 21 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 2d8eA1 ARG 21 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2d8eA1 LEU 22 H 0.01 0.58 -0.06 -0.55 8.37 8.35 2d8eA1 LEU 22 HA 0.02 0.01 0.50 -0.75 4.35 4.12 2d8eA1 LEU 22 HB2 0.02 0.12 0.20 -0.04 1.64 1.93 2d8eA1 LEU 22 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.59 2d8eA1 LEU 22 HG 0.02 0.04 0.06 -0.04 1.64 1.72 2d8eA1 LEU 22 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2d8eA1 LEU 22 HD23 0.04 -0.01 0.03 -0.04 0.89 0.90 2d8eA1 LEU 23 H 0.00 0.72 -0.09 -0.55 8.37 8.45 2d8eA1 LEU 23 HA 0.01 -0.00 0.44 -0.75 4.35 4.05 2d8eA1 LEU 23 HB2 -0.01 0.13 0.18 -0.04 1.64 1.89 2d8eA1 LEU 23 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2d8eA1 LEU 23 HG -0.03 0.14 0.06 -0.04 1.64 1.77 2d8eA1 LEU 23 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 2d8eA1 LEU 23 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 2d8eA1 SER 24 H 0.01 0.54 -0.22 -0.55 8.46 8.24 2d8eA1 SER 24 HA 0.01 0.02 0.45 -0.75 4.49 4.21 2d8eA1 SER 24 HB2 0.01 0.14 0.18 -0.04 3.95 4.24 2d8eA1 SER 24 HB3 0.01 -0.06 0.05 -0.04 3.93 3.88 2d8eA1 GLU 25 H 0.02 0.54 -0.11 -0.55 8.60 8.50 2d8eA1 GLU 25 HA 0.02 -0.00 0.44 -0.75 4.29 4.00 2d8eA1 GLU 25 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 2d8eA1 GLU 25 HB3 0.03 0.14 0.23 -0.04 1.99 2.34 2d8eA1 GLU 25 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 2d8eA1 GLU 25 HG3 0.02 -0.05 -0.14 -0.04 2.34 2.14 2d8eA1 ARG 26 H 0.03 0.68 -0.14 -0.55 8.46 8.48 2d8eA1 ARG 26 HA 0.05 -0.03 0.40 -0.75 4.34 4.00 2d8eA1 ARG 26 HB2 0.06 0.09 0.15 -0.04 1.90 2.16 2d8eA1 ARG 26 HB3 0.05 0.15 0.14 -0.04 1.80 2.11 2d8eA1 ARG 26 HG2 0.08 -0.05 -0.05 -0.04 1.67 1.61 2d8eA1 ARG 26 HG3 0.10 -0.04 0.04 -0.04 1.67 1.73 2d8eA1 ARG 26 HD2 0.13 0.00 -0.02 -0.04 3.22 3.30 2d8eA1 ARG 26 HD3 0.12 0.03 -0.04 -0.04 3.22 3.28 2d8eA1 GLY 27 H 0.02 0.56 -0.20 -0.55 8.43 8.26 2d8eA1 GLY 27 HA2 0.02 -0.01 0.43 -0.51 4.01 3.95 2d8eA1 GLY 27 HA3 0.02 0.08 0.32 -0.51 4.01 3.91 2d8eA1 ARG 28 H 0.02 0.55 -0.16 -0.55 8.46 8.31 2d8eA1 ARG 28 HA 0.01 0.02 0.40 -0.75 4.34 4.02 2d8eA1 ARG 28 HB2 0.01 0.16 0.18 -0.04 1.90 2.22 2d8eA1 ARG 28 HB3 0.01 -0.08 0.04 -0.04 1.80 1.72 2d8eA1 ARG 28 HG2 0.01 -0.05 0.03 -0.04 1.67 1.61 2d8eA1 ARG 28 HG3 0.01 0.32 0.11 -0.04 1.67 2.07 2d8eA1 ARG 28 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2d8eA1 ARG 28 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2d8eA1 LEU 29 H 0.02 0.49 -0.18 -0.55 8.37 8.15 2d8eA1 LEU 29 HA 0.02 0.00 0.47 -0.75 4.35 4.09 2d8eA1 LEU 29 HB2 0.03 0.15 0.21 -0.04 1.64 1.99 2d8eA1 LEU 29 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 2d8eA1 LEU 29 HG 0.02 0.16 0.06 -0.04 1.64 1.84 2d8eA1 LEU 29 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 2d8eA1 LEU 29 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2d8eA1 VAL 30 H 0.02 0.65 -0.01 -0.55 8.24 8.36 2d8eA1 VAL 30 HA 0.02 -0.01 0.48 -0.75 4.13 3.87 2d8eA1 VAL 30 HB 0.02 -0.04 0.07 -0.04 2.12 2.12 2d8eA1 VAL 30 HG13 0.04 0.04 0.06 -0.04 0.97 1.07 2d8eA1 VAL 30 HG23 0.02 0.04 0.08 -0.04 0.95 1.05 2d8eA1 GLN 31 H 0.01 0.52 -0.28 -0.55 8.47 8.17 2d8eA1 GLN 31 HA -0.01 0.17 0.48 -0.75 4.36 4.24 2d8eA1 GLN 31 HB2 0.00 0.14 0.10 -0.04 2.15 2.35 2d8eA1 GLN 31 HB3 -0.00 -0.24 -0.14 -0.04 2.02 1.59 2d8eA1 GLN 31 HG2 -0.01 0.28 0.07 -0.04 2.40 2.70 2d8eA1 GLN 31 HG3 0.00 0.32 0.08 -0.04 2.39 2.74 2d8eA1 GLN 31 HE21 0.00 -0.06 -0.13 -0.04 6.97 6.75 2d8eA1 GLN 31 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.57 2d8eA1 GLU 32 H 0.01 0.47 -0.21 -0.55 8.60 8.33 2d8eA1 GLU 32 HA 0.01 -0.09 0.51 -0.75 4.29 3.97 2d8eA1 GLU 32 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 2d8eA1 GLU 32 HB3 0.01 0.17 0.20 -0.04 1.99 2.33 2d8eA1 GLU 32 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 2d8eA1 GLU 32 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.18 2d8eA1 ILE 33 H 0.02 0.52 -0.03 -0.55 8.25 8.21 2d8eA1 ILE 33 HA 0.02 -0.00 0.44 -0.75 4.18 3.88 2d8eA1 ILE 33 HB 0.02 0.11 0.19 -0.04 1.89 2.18 2d8eA1 ILE 33 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 2d8eA1 ILE 33 HG13 0.01 0.17 0.11 -0.04 1.21 1.46 2d8eA1 ILE 33 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2d8eA1 ILE 33 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 2d8eA1 GLY 34 H 0.02 0.55 -0.25 -0.55 8.43 8.21 2d8eA1 GLY 34 HA2 0.15 0.01 0.42 -0.51 4.01 4.08 2d8eA1 GLY 34 HA3 -0.03 0.15 0.37 -0.51 4.01 3.98 2d8eA1 ARG 35 H 0.03 0.39 -0.09 -0.55 8.46 8.23 2d8eA1 ARG 35 HA 0.05 0.08 0.46 -0.75 4.34 4.17 2d8eA1 ARG 35 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 2d8eA1 ARG 35 HB3 0.01 0.04 0.15 -0.04 1.80 1.97 2d8eA1 ARG 35 HG2 0.02 -0.05 0.20 -0.04 1.67 1.80 2d8eA1 ARG 35 HG3 0.02 0.07 -0.12 -0.04 1.67 1.61 2d8eA1 ARG 35 HD2 0.01 -0.13 0.01 -0.04 3.22 3.07 2d8eA1 ARG 35 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 2d8eA1 LEU 36 H 0.04 0.47 -0.17 -0.55 8.37 8.16 2d8eA1 LEU 36 HA 0.02 -0.00 0.46 -0.75 4.35 4.07 2d8eA1 LEU 36 HB2 0.03 0.15 0.20 -0.04 1.64 1.98 2d8eA1 LEU 36 HB3 0.02 -0.06 0.03 -0.04 1.64 1.58 2d8eA1 LEU 36 HG 0.02 0.13 0.09 -0.04 1.64 1.83 2d8eA1 LEU 36 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2d8eA1 LEU 36 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2d8eA1 GLN 37 H 0.08 0.63 -0.08 -0.55 8.47 8.55 2d8eA1 GLN 37 HA -0.01 -0.06 0.39 -0.75 4.36 3.93 2d8eA1 GLN 37 HB2 0.19 0.11 0.12 -0.04 2.15 2.53 2d8eA1 GLN 37 HB3 -0.16 0.17 -0.17 -0.04 2.02 1.82 2d8eA1 GLN 37 HG2 -0.01 -0.08 -0.05 -0.04 2.40 2.22 2d8eA1 GLN 37 HG3 0.04 0.00 0.03 -0.04 2.39 2.42 2d8eA1 GLN 37 HE21 0.04 -0.07 -0.01 -0.04 6.97 6.89 2d8eA1 GLN 37 HE22 0.01 -0.09 -0.03 -0.04 7.69 7.53 2d8eA1 THR 38 H 0.16 0.53 -0.19 -0.55 8.28 8.23 2d8eA1 THR 38 HA 0.03 0.02 0.46 -0.75 4.39 4.14 2d8eA1 THR 38 HB 0.09 0.10 0.23 -0.04 4.32 4.70 2d8eA1 THR 38 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 2d8eA1 GLU 39 H 0.04 0.62 -0.04 -0.55 8.60 8.68 2d8eA1 GLU 39 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 2d8eA1 GLU 39 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 2d8eA1 GLU 39 HB3 0.02 0.09 0.19 -0.04 1.99 2.25 2d8eA1 GLU 39 HG2 0.01 0.00 -0.14 -0.04 2.34 2.17 2d8eA1 GLU 39 HG3 0.01 -0.04 0.08 -0.04 2.34 2.34 2d8eA1 LEU 40 H 0.00 0.49 -0.27 -0.55 8.37 8.05 2d8eA1 LEU 40 HA -0.00 0.09 0.71 -0.75 4.35 4.40 2d8eA1 LEU 40 HB2 -0.01 0.04 0.05 -0.04 1.64 1.69 2d8eA1 LEU 40 HB3 -0.01 -0.08 0.11 -0.04 1.64 1.62 2d8eA1 LEU 40 HG 0.00 0.08 0.00 -0.04 1.64 1.68 2d8eA1 LEU 40 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2d8eA1 LEU 40 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2d8eA1 GLY 41 H -0.02 0.42 -0.33 -0.55 8.43 7.95 2d8eA1 GLY 41 HA2 -0.04 0.02 0.33 -0.51 4.01 3.82 2d8eA1 GLY 41 HA3 -0.02 -0.04 0.44 -0.51 4.01 3.87 2d8eA1 LEU 42 H -0.07 0.67 0.06 -0.55 8.37 8.48 2d8eA1 LEU 42 HA -0.05 0.13 0.81 -0.75 4.35 4.49 2d8eA1 LEU 42 HB2 -0.06 -0.06 0.06 -0.04 1.64 1.54 2d8eA1 LEU 42 HB3 -0.05 0.00 0.04 -0.04 1.64 1.60 2d8eA1 LEU 42 HG -0.03 0.06 -0.26 -0.04 1.64 1.37 2d8eA1 LEU 42 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2d8eA1 LEU 42 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 2d8eA1 PRO 43 HA -0.17 0.07 0.48 -0.51 4.44 4.31 2d8eA1 PRO 43 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 2d8eA1 PRO 43 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2d8eA1 PRO 43 HG2 -0.02 -0.00 -0.00 -0.04 2.03 1.97 2d8eA1 PRO 43 HG3 -0.01 0.00 0.07 -0.04 2.03 2.06 2d8eA1 PRO 43 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 2d8eA1 PRO 43 HD3 -0.04 0.16 0.18 -0.04 3.65 3.91 2d8eA1 HIS 44 H -0.02 0.05 0.17 -0.55 8.41 8.06 2d8eA1 HIS 44 HA 0.02 0.18 0.64 -0.75 4.63 4.72 2d8eA1 HIS 44 HB2 0.06 -0.08 0.05 -0.04 3.26 3.25 2d8eA1 HIS 44 HB3 0.05 -0.05 -0.04 -0.04 3.20 3.11 2d8eA1 HIS 44 HD2 0.03 -0.10 0.04 -0.04 6.97 6.88 2d8eA1 HIS 44 HE1 0.01 0.17 0.12 -0.04 7.75 8.01 2d8eA1 TYR 45 H 0.21 0.02 0.06 -0.55 8.29 8.03 2d8eA1 TYR 45 HA 0.03 0.08 0.57 -0.75 4.56 4.49 2d8eA1 TYR 45 HB2 0.04 0.02 0.10 -0.04 3.06 3.17 2d8eA1 TYR 45 HB3 0.02 0.00 0.15 -0.04 2.98 3.11 2d8eA1 TYR 45 HD2 0.02 0.01 -0.07 -0.04 7.15 7.07 2d8eA1 TYR 45 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2d8eA1 ASP 46 H -0.27 0.22 0.05 -0.55 8.40 7.85 2d8eA1 ASP 46 HA -0.06 0.24 0.88 -0.75 4.63 4.94 2d8eA1 ASP 46 HB2 -0.05 0.21 -0.26 -0.04 2.71 2.57 2d8eA1 ASP 46 HB3 -0.11 -0.02 0.15 -0.04 2.70 2.67 2d8eA1 PRO 47 HA -0.20 0.08 0.45 -0.51 4.44 4.26 2d8eA1 PRO 47 HB2 -0.02 0.04 0.02 -0.04 2.28 2.28 2d8eA1 PRO 47 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 2d8eA1 PRO 47 HG2 0.12 0.10 0.03 -0.04 2.03 2.24 2d8eA1 PRO 47 HG3 -0.03 0.05 -0.00 -0.04 2.03 2.00 2d8eA1 PRO 47 HD2 -0.00 0.12 0.16 -0.04 3.68 3.91 2d8eA1 PRO 47 HD3 -0.03 0.26 -0.22 -0.04 3.65 3.62 2d8eA1 LYS 48 H -0.06 0.18 -0.18 -0.55 8.42 7.80 2d8eA1 LYS 48 HA -0.04 0.09 0.41 -0.75 4.32 4.02 2d8eA1 LYS 48 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 2d8eA1 LYS 48 HB3 -0.04 0.00 0.04 -0.04 1.79 1.75 2d8eA1 LYS 48 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.27 2d8eA1 LYS 48 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2d8eA1 LYS 48 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2d8eA1 LYS 48 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 2d8eA1 LYS 48 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 2d8eA1 LYS 48 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.93 2d8eA1 ARG 49 H -0.10 0.15 -0.25 -0.55 8.46 7.70 2d8eA1 ARG 49 HA -0.08 0.06 0.43 -0.75 4.34 4.00 2d8eA1 ARG 49 HB2 -0.08 0.01 0.07 -0.04 1.90 1.86 2d8eA1 ARG 49 HB3 -0.14 0.15 0.14 -0.04 1.80 1.91 2d8eA1 ARG 49 HG2 -0.11 0.06 -0.02 -0.04 1.67 1.56 2d8eA1 ARG 49 HG3 -0.22 -0.00 -0.25 -0.04 1.67 1.15 2d8eA1 ARG 49 HD2 -0.08 -0.09 0.08 -0.04 3.22 3.10 2d8eA1 ARG 49 HD3 -0.05 0.02 0.01 -0.04 3.22 3.17 2d8eA1 GLU 50 H -0.20 0.38 -0.15 -0.55 8.60 8.09 2d8eA1 GLU 50 HA -0.51 0.05 0.44 -0.75 4.29 3.51 2d8eA1 GLU 50 HB2 -0.15 0.09 0.18 -0.04 2.09 2.16 2d8eA1 GLU 50 HB3 -0.06 -0.02 0.00 -0.04 1.99 1.88 2d8eA1 GLU 50 HG2 -0.54 -0.01 0.03 -0.04 2.34 1.79 2d8eA1 GLU 50 HG3 -0.32 0.08 0.04 -0.04 2.34 2.10 2d8eA1 GLU 51 H -0.09 0.53 -0.16 -0.55 8.60 8.34 2d8eA1 GLU 51 HA -0.03 0.01 0.41 -0.75 4.29 3.92 2d8eA1 GLU 51 HB2 -0.04 0.12 0.13 -0.04 2.09 2.26 2d8eA1 GLU 51 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 2d8eA1 GLU 51 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.24 2d8eA1 GLU 51 HG3 -0.04 0.52 0.14 -0.04 2.34 2.91 2d8eA1 GLU 52 H -0.08 0.44 -0.22 -0.55 8.60 8.19 2d8eA1 GLU 52 HA -0.02 0.01 0.44 -0.75 4.29 3.97 2d8eA1 GLU 52 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 2d8eA1 GLU 52 HB3 -0.05 0.11 0.23 -0.04 1.99 2.25 2d8eA1 GLU 52 HG2 0.08 0.04 -0.34 -0.04 2.34 2.08 2d8eA1 GLU 52 HG3 0.09 -0.05 -0.04 -0.04 2.34 2.30 2d8eA1 MET 53 H -0.18 0.50 -0.15 -0.55 8.47 8.10 2d8eA1 MET 53 HA -0.88 0.03 0.48 -0.75 4.52 3.40 2d8eA1 MET 53 HB2 -0.27 0.09 0.16 -0.04 2.15 2.10 2d8eA1 MET 53 HB3 -0.22 -0.04 0.02 -0.04 2.03 1.75 2d8eA1 MET 53 HG2 0.04 -0.04 0.02 -0.04 2.63 2.60 2d8eA1 MET 53 HG3 -0.17 0.24 0.10 -0.04 2.56 2.69 2d8eA1 MET 53 HE3 -1.00 -0.00 -0.10 -0.04 2.10 0.96 2d8eA1 LEU 54 H -0.12 0.59 -0.06 -0.55 8.37 8.23 2d8eA1 LEU 54 HA -0.18 -0.01 0.39 -0.75 4.35 3.80 2d8eA1 LEU 54 HB2 -0.03 0.11 0.13 -0.04 1.64 1.81 2d8eA1 LEU 54 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.55 2d8eA1 LEU 54 HG 0.27 0.18 0.09 -0.04 1.64 2.13 2d8eA1 LEU 54 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.91 2d8eA1 LEU 54 HD23 0.05 -0.04 0.01 -0.04 0.89 0.88 2d8eA1 ALA 55 H -0.15 0.43 -0.46 -0.55 8.40 7.67 2d8eA1 ALA 55 HA -0.05 -0.00 0.43 -0.75 4.34 3.96 2d8eA1 ALA 55 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 2d8eA1 TYR 56 H -0.24 0.44 0.00 -0.55 8.29 7.94 2d8eA1 TYR 56 HA -0.03 0.08 0.57 -0.75 4.56 4.43 2d8eA1 TYR 56 HB2 -0.03 -0.02 0.10 -0.04 3.06 3.06 2d8eA1 TYR 56 HB3 -0.03 0.00 0.11 -0.04 2.98 3.02 2d8eA1 TYR 56 HD2 -0.06 0.00 -0.16 -0.04 7.15 6.90 2d8eA1 TYR 56 HE2 -0.07 -0.04 -0.05 -0.04 6.85 6.64 2d8eA1 LEU 57 H -0.47 0.50 -0.21 -0.55 8.37 7.65 2d8eA1 LEU 57 HA -0.04 0.06 0.43 -0.75 4.35 4.05 2d8eA1 LEU 57 HB2 -0.38 0.04 0.09 -0.04 1.64 1.35 2d8eA1 LEU 57 HB3 -0.38 -0.06 -0.04 -0.04 1.64 1.12 2d8eA1 LEU 57 HG -0.74 0.10 0.04 -0.04 1.64 0.99 2d8eA1 LEU 57 HD13 -1.21 -0.03 -0.12 -0.04 0.93 -0.47 2d8eA1 LEU 57 HD23 -0.25 -0.01 -0.03 -0.04 0.89 0.56 2d8eA1 THR 58 H -0.10 0.60 -0.10 -0.55 8.28 8.13 2d8eA1 THR 58 HA -0.01 -0.00 0.53 -0.75 4.39 4.15 2d8eA1 THR 58 HB -0.00 -0.09 0.07 -0.04 4.32 4.25 2d8eA1 THR 58 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 2d8eA1 ALA 59 H 0.00 0.34 -0.27 -0.55 8.40 7.92 2d8eA1 ALA 59 HA 0.02 0.03 0.47 -0.75 4.34 4.10 2d8eA1 ALA 59 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 2d8eA1 GLU 60 H 0.04 0.46 -0.19 -0.55 8.60 8.37 2d8eA1 GLU 60 HA 0.03 0.09 0.58 -0.75 4.29 4.24 2d8eA1 GLU 60 HB2 0.05 -0.07 0.08 -0.04 2.09 2.12 2d8eA1 GLU 60 HB3 0.07 0.10 0.12 -0.04 1.99 2.24 2d8eA1 GLU 60 HG2 0.05 -0.02 -0.07 -0.04 2.34 2.26 2d8eA1 GLU 60 HG3 0.03 -0.02 0.10 -0.04 2.34 2.42 2d8eA1 ASN 61 H 0.03 0.17 -0.48 -0.55 8.53 7.70 2d8eA1 ASN 61 HA 0.06 -0.01 0.40 -0.75 4.76 4.46 2d8eA1 ASN 61 HB2 0.04 0.08 0.17 -0.04 2.88 3.13 2d8eA1 ASN 61 HB3 0.04 0.12 0.14 -0.04 2.79 3.05 2d8eA1 ASN 61 HD21 0.10 0.51 -0.14 -0.04 7.03 7.46 2d8eA1 ASN 61 HD22 0.06 -0.11 -0.08 -0.04 7.74 7.57 2d8eA1 PRO 62 HA 0.03 0.13 0.67 -0.51 4.44 4.76 2d8eA1 PRO 62 HB2 0.03 -0.04 0.12 -0.04 2.28 2.36 2d8eA1 PRO 62 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2d8eA1 PRO 62 HG2 0.06 0.21 0.06 -0.04 2.03 2.32 2d8eA1 PRO 62 HG3 0.05 -0.04 0.09 -0.04 2.03 2.09 2d8eA1 PRO 62 HD2 0.09 -0.04 0.24 -0.04 3.68 3.92 2d8eA1 PRO 62 HD3 0.06 0.29 0.24 -0.04 3.65 4.20 2d8eA1 GLY 63 H 0.08 0.01 -0.16 -0.55 8.43 7.81 2d8eA1 GLY 63 HA2 0.07 0.17 0.16 -0.51 4.01 3.90 2d8eA1 GLY 63 HA3 0.02 0.15 0.52 -0.51 4.01 4.19 2d8eA1 PRO 64 HA -0.04 0.11 0.32 -0.51 4.44 4.32 2d8eA1 PRO 64 HB2 -0.18 -0.00 0.02 -0.04 2.28 2.07 2d8eA1 PRO 64 HB3 -0.10 0.05 0.10 -0.04 2.02 2.03 2d8eA1 PRO 64 HG2 -0.47 -0.02 0.01 -0.04 2.03 1.52 2d8eA1 PRO 64 HG3 -0.19 0.02 0.06 -0.04 2.03 1.88 2d8eA1 PRO 64 HD2 -0.06 0.11 0.33 -0.04 3.68 4.02 2d8eA1 PRO 64 HD3 -0.06 0.11 0.18 -0.04 3.65 3.84 2d8eA1 PHE 65 H 0.04 0.14 -0.09 -0.55 8.34 7.88 2d8eA1 PHE 65 HA 0.01 0.10 0.49 -0.75 4.62 4.47 2d8eA1 PHE 65 HB2 0.02 -0.01 0.04 -0.04 3.15 3.16 2d8eA1 PHE 65 HB3 0.01 0.01 -0.01 -0.04 3.06 3.03 2d8eA1 PHE 65 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 2d8eA1 PHE 65 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.32 2d8eA1 PHE 65 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 2d8eA1 PRO 66 HA 0.06 0.20 0.54 -0.51 4.44 4.73 2d8eA1 PRO 66 HB2 0.06 -0.20 0.08 -0.04 2.28 2.18 2d8eA1 PRO 66 HB3 0.04 0.08 0.16 -0.04 2.02 2.26 2d8eA1 PRO 66 HG2 0.06 0.04 0.11 -0.04 2.03 2.19 2d8eA1 PRO 66 HG3 0.04 0.17 0.10 -0.04 2.03 2.30 2d8eA1 PRO 66 HD2 0.19 -0.01 0.24 -0.04 3.68 4.05 2d8eA1 PRO 66 HD3 0.12 0.24 0.30 -0.04 3.65 4.27 2d8eA1 ASP 67 H 0.04 0.24 0.18 -0.55 8.40 8.32 2d8eA1 ASP 67 HA 0.04 0.14 0.41 -0.75 4.63 4.47 2d8eA1 ASP 67 HB2 0.02 -0.05 0.14 -0.04 2.71 2.78 2d8eA1 ASP 67 HB3 0.02 0.01 0.04 -0.04 2.70 2.72 2d8eA1 GLU 68 H 0.03 0.10 -0.19 -0.55 8.60 7.99 2d8eA1 GLU 68 HA 0.01 0.09 0.38 -0.75 4.29 4.02 2d8eA1 GLU 68 HB2 0.02 0.05 -0.08 -0.04 2.09 2.04 2d8eA1 GLU 68 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 2d8eA1 GLU 68 HG2 0.04 -0.11 0.00 -0.04 2.34 2.23 2d8eA1 GLU 68 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 2d8eA1 THR 69 H 0.05 0.21 -0.33 -0.55 8.28 7.66 2d8eA1 THR 69 HA -0.01 0.07 0.50 -0.75 4.39 4.19 2d8eA1 THR 69 HB 0.11 0.12 0.10 -0.04 4.32 4.61 2d8eA1 THR 69 HG23 -0.07 0.00 -0.05 -0.04 1.22 1.05 2d8eA1 ILE 70 H 0.03 0.49 -0.10 -0.55 8.25 8.12 2d8eA1 ILE 70 HA -0.02 0.01 0.38 -0.75 4.18 3.79 2d8eA1 ILE 70 HB 0.05 0.09 0.11 -0.04 1.89 2.10 2d8eA1 ILE 70 HG12 0.10 0.07 -0.13 -0.04 1.49 1.50 2d8eA1 ILE 70 HG13 0.11 0.06 -0.06 -0.04 1.21 1.27 2d8eA1 ILE 70 HG23 0.15 0.02 -0.20 -0.04 0.93 0.85 2d8eA1 ILE 70 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 2d8eA1 ARG 71 H 0.02 0.68 -0.17 -0.55 8.46 8.44 2d8eA1 ARG 71 HA 0.02 0.01 0.39 -0.75 4.34 4.00 2d8eA1 ARG 71 HB2 0.00 0.03 0.09 -0.04 1.90 1.97 2d8eA1 ARG 71 HB3 0.01 0.10 0.15 -0.04 1.80 2.02 2d8eA1 ARG 71 HG2 0.00 0.00 -0.23 -0.04 1.67 1.41 2d8eA1 ARG 71 HG3 0.01 -0.05 0.00 -0.04 1.67 1.60 2d8eA1 ARG 71 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 2d8eA1 ARG 71 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 2d8eA1 LYS 72 H -0.02 0.44 -0.19 -0.55 8.42 8.09 2d8eA1 LYS 72 HA -0.04 0.01 0.45 -0.75 4.32 3.99 2d8eA1 LYS 72 HB2 -0.05 0.08 0.20 -0.04 1.87 2.06 2d8eA1 LYS 72 HB3 -0.05 -0.04 0.02 -0.04 1.79 1.68 2d8eA1 LYS 72 HG2 -0.01 0.19 0.13 -0.04 1.46 1.73 2d8eA1 LYS 72 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.39 2d8eA1 LYS 72 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2d8eA1 LYS 72 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2d8eA1 LYS 72 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2d8eA1 LYS 72 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2d8eA1 LEU 73 H -0.12 0.66 -0.06 -0.55 8.37 8.30 2d8eA1 LEU 73 HA -0.21 0.02 0.45 -0.75 4.35 3.86 2d8eA1 LEU 73 HB2 -0.28 0.09 0.16 -0.04 1.64 1.57 2d8eA1 LEU 73 HB3 -0.41 -0.04 0.01 -0.04 1.64 1.16 2d8eA1 LEU 73 HG -0.23 0.11 0.07 -0.04 1.64 1.54 2d8eA1 LEU 73 HD13 -0.53 -0.02 -0.06 -0.04 0.93 0.29 2d8eA1 LEU 73 HD23 -0.20 -0.01 0.01 -0.04 0.89 0.64 2d8eA1 PHE 74 H -0.06 0.64 -0.11 -0.55 8.34 8.24 2d8eA1 PHE 74 HA -0.46 0.02 0.51 -0.75 4.62 3.93 2d8eA1 PHE 74 HB2 -0.31 0.19 0.14 -0.04 3.15 3.13 2d8eA1 PHE 74 HB3 -0.85 -0.05 -0.00 -0.04 3.06 2.12 2d8eA1 PHE 74 HD2 -0.17 0.10 0.03 -0.04 7.28 7.21 2d8eA1 PHE 74 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 2d8eA1 PHE 74 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2d8eA1 LYS 75 H -0.19 0.49 -0.23 -0.55 8.42 7.94 2d8eA1 LYS 75 HA -0.14 -0.01 0.45 -0.75 4.32 3.87 2d8eA1 LYS 75 HB2 -0.06 0.15 0.19 -0.04 1.87 2.11 2d8eA1 LYS 75 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 2d8eA1 LYS 75 HG2 0.10 -0.08 0.04 -0.04 1.46 1.48 2d8eA1 LYS 75 HG3 -0.00 0.30 0.08 -0.04 1.46 1.80 2d8eA1 LYS 75 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2d8eA1 LYS 75 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.63 2d8eA1 LYS 75 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.96 2d8eA1 LYS 75 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 2d8eA1 GLU 76 H -0.18 0.47 -0.28 -0.55 8.60 8.06 2d8eA1 GLU 76 HA -0.06 0.01 0.46 -0.75 4.29 3.95 2d8eA1 GLU 76 HB2 -0.16 0.23 0.21 -0.04 2.09 2.33 2d8eA1 GLU 76 HB3 -0.10 -0.06 0.03 -0.04 1.99 1.82 2d8eA1 GLU 76 HG2 -0.09 0.23 0.09 -0.04 2.34 2.53 2d8eA1 GLU 76 HG3 -0.08 -0.05 0.02 -0.04 2.34 2.19 2d8eA1 ILE 77 H -0.29 0.40 -0.15 -0.55 8.25 7.66 2d8eA1 ILE 77 HA -0.08 0.03 0.47 -0.75 4.18 3.84 2d8eA1 ILE 77 HB -0.35 0.11 0.20 -0.04 1.89 1.81 2d8eA1 ILE 77 HG12 -0.20 -0.04 0.03 -0.04 1.49 1.24 2d8eA1 ILE 77 HG13 -0.34 0.21 0.09 -0.04 1.21 1.12 2d8eA1 ILE 77 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.83 2d8eA1 ILE 77 HD13 -0.62 -0.02 -0.05 -0.04 0.88 0.15 2d8eA1 PHE 78 H -0.28 0.61 -0.12 -0.55 8.34 8.00 2d8eA1 PHE 78 HA 0.02 0.03 0.42 -0.75 4.62 4.34 2d8eA1 PHE 78 HB2 0.00 0.11 0.15 -0.04 3.15 3.36 2d8eA1 PHE 78 HB3 -0.02 -0.07 0.05 -0.04 3.06 2.98 2d8eA1 PHE 78 HD2 0.03 -0.05 -0.04 -0.04 7.28 7.17 2d8eA1 PHE 78 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.35 2d8eA1 PHE 78 HZ -0.11 -0.04 -0.08 -0.04 7.32 7.05 2d8eA1 LYS 79 H 0.09 0.54 -0.18 -0.55 8.42 8.31 2d8eA1 LYS 79 HA 0.11 -0.00 0.48 -0.75 4.32 4.15 2d8eA1 LYS 79 HB2 0.03 0.12 0.18 -0.04 1.87 2.16 2d8eA1 LYS 79 HB3 0.05 -0.04 0.02 -0.04 1.79 1.78 2d8eA1 LYS 79 HG2 0.11 -0.07 0.04 -0.04 1.46 1.49 2d8eA1 LYS 79 HG3 0.08 0.22 0.10 -0.04 1.46 1.82 2d8eA1 LYS 79 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.67 2d8eA1 LYS 79 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.64 2d8eA1 LYS 79 HE2 0.01 0.03 -0.18 -0.04 2.99 2.81 2d8eA1 LYS 79 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2d8eA1 ALA 80 H 0.03 0.54 -0.17 -0.55 8.40 8.25 2d8eA1 ALA 80 HA 0.02 0.01 0.41 -0.75 4.34 4.02 2d8eA1 ALA 80 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2d8eA1 SER 81 H 0.08 0.36 -0.43 -0.55 8.46 7.93 2d8eA1 SER 81 HA 0.04 0.07 0.45 -0.75 4.49 4.29 2d8eA1 SER 81 HB2 0.11 0.14 0.15 -0.04 3.95 4.31 2d8eA1 SER 81 HB3 0.06 -0.08 0.04 -0.04 3.93 3.91 2d8eA1 LEU 82 H 0.07 0.45 -0.11 -0.55 8.37 8.24 2d8eA1 LEU 82 HA 0.05 0.01 0.44 -0.75 4.35 4.10 2d8eA1 LEU 82 HB2 0.09 0.19 0.16 -0.04 1.64 2.04 2d8eA1 LEU 82 HB3 0.11 -0.05 -0.01 -0.04 1.64 1.64 2d8eA1 LEU 82 HG 0.10 0.24 0.09 -0.04 1.64 2.02 2d8eA1 LEU 82 HD13 0.23 -0.03 -0.00 -0.04 0.93 1.10 2d8eA1 LEU 82 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.90 2d8eA1 ASP 83 H 0.03 0.41 -0.36 -0.55 8.40 7.94 2d8eA1 ASP 83 HA 0.01 -0.01 0.31 -0.75 4.63 4.19 2d8eA1 ASP 83 HB2 0.02 0.05 0.14 -0.04 2.71 2.87 2d8eA1 ASP 83 HB3 0.01 0.19 0.05 -0.04 2.70 2.90 2d8eA1 LEU 84 H 0.00 0.19 -1.37 -0.55 8.37 6.65 2d8eA1 LEU 84 HA -0.02 0.05 0.94 -0.75 4.35 4.57 2d8eA1 LEU 84 HB2 -0.00 0.18 0.16 -0.04 1.64 1.94 2d8eA1 LEU 84 HB3 -0.01 0.11 0.03 -0.04 1.64 1.73 2d8eA1 LEU 84 HG 0.01 0.07 -0.14 -0.04 1.64 1.54 2d8eA1 LEU 84 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 2d8eA1 LEU 84 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2d8eA1 GLU 85 H -0.03 0.43 0.24 -0.55 8.60 8.69 2d8eA1 GLU 85 HA -0.13 0.06 0.35 -0.75 4.29 3.81 2d8eA1 GLU 85 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 2d8eA1 GLU 85 HB3 -0.07 -0.04 -0.01 -0.04 1.99 1.82 2d8eA1 GLU 85 HG2 -0.01 -0.02 0.12 -0.04 2.34 2.39 2d8eA1 GLU 85 HG3 -0.02 0.13 0.10 -0.04 2.34 2.51 2d8eA1 GLU 86 H -0.08 0.22 -0.50 -0.55 8.60 7.70 2d8eA1 GLU 86 HA -0.20 0.11 0.72 -0.75 4.29 4.17 2d8eA1 GLU 86 HB2 -0.01 0.06 -0.02 -0.04 2.09 2.08 2d8eA1 GLU 86 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 2d8eA1 GLU 86 HG2 0.01 -0.05 -0.19 -0.04 2.34 2.06 2d8eA1 GLU 86 HG3 0.06 -0.06 -0.07 -0.04 2.34 2.23 2d8eA1 ARG 87 H -0.06 0.00 -0.44 -0.55 8.46 7.41 2d8eA1 ARG 87 HA -0.03 0.13 0.80 -0.75 4.34 4.48 2d8eA1 ARG 87 HB2 -0.02 0.02 0.29 -0.04 1.90 2.15 2d8eA1 ARG 87 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.83 2d8eA1 ARG 87 HG2 -0.02 -0.08 -0.21 -0.04 1.67 1.32 2d8eA1 ARG 87 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 2d8eA1 ARG 87 HD2 -0.01 0.17 -0.45 -0.04 3.22 2.89 2d8eA1 ARG 87 HD3 -0.01 -0.05 -0.21 -0.04 3.22 2.91 2d8eA1 GLN 88 H -0.02 0.07 0.19 -0.55 8.47 8.17 2d8eA1 GLN 88 HA -0.01 0.01 0.52 -0.75 4.36 4.12 2d8eA1 GLN 88 HB2 -0.01 -0.05 0.16 -0.04 2.15 2.21 2d8eA1 GLN 88 HB3 -0.01 -0.02 0.23 -0.04 2.02 2.19 2d8eA1 GLN 88 HG2 -0.01 0.04 -0.28 -0.04 2.40 2.12 2d8eA1 GLN 88 HG3 -0.01 0.02 0.02 -0.04 2.39 2.39 2d8eA1 GLN 88 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 2d8eA1 GLN 88 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 2d8eA1 ASP 89 H -0.01 0.14 0.24 -0.55 8.40 8.22 2d8eA1 ASP 89 HA -0.02 0.05 0.85 -0.75 4.63 4.76 2d8eA1 ASP 89 HB2 -0.02 0.03 0.01 -0.04 2.71 2.68 2d8eA1 ASP 89 HB3 -0.01 -0.03 0.18 -0.04 2.70 2.81 2d8eA1 GLN 90 H 0.00 0.46 -0.29 -0.55 8.47 8.09 2d8eA1 GLN 90 HA 0.00 0.20 0.60 -0.75 4.36 4.41 2d8eA1 GLN 90 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.09 2d8eA1 GLN 90 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2d8eA1 GLN 90 HG2 0.00 -0.02 -0.31 -0.04 2.40 2.03 2d8eA1 GLN 90 HG3 0.01 -0.08 -0.17 -0.04 2.39 2.11 2d8eA1 GLN 90 HE21 0.01 -0.03 0.00 -0.04 6.97 6.90 2d8eA1 GLN 90 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64