============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 4 0.900 -29.004 121.247 24.533 -99.200 -91.000 TYR 7 0.840 -13.198 123.589 20.327 -99.200 -91.000 HIS 25 0.900 -18.414 113.418 35.190 -99.200 -91.000 PHE 28 1.000 -15.964 122.021 32.692 -99.200 -91.000 PHE 31 1.000 -19.543 124.888 36.201 -99.200 -91.000 PHE 50 1.000 -15.944 118.888 20.340 -99.200 -91.000 PHE 53 1.000 -21.957 120.962 31.166 -99.200 -91.000 PHE 69 1.000 -9.584 125.853 37.373 -99.200 -91.000 PHE 71 1.000 -8.207 120.065 33.558 -99.200 -91.000 TYR 72 0.840 -4.241 117.343 33.644 -99.200 -91.000 TYR 80 0.840 -22.318 128.934 24.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g8tD1 PRO 8 HA -2.13 0.00 0.36 -0.51 4.44 2.16 3g8tD1 PRO 8 HB2 -0.35 -0.03 -0.04 -0.04 2.28 1.82 3g8tD1 PRO 8 HB3 -0.61 -0.01 0.04 -0.04 2.02 1.39 3g8tD1 PRO 8 HG2 -0.19 0.00 0.05 -0.04 2.03 1.85 3g8tD1 PRO 8 HG3 -0.28 0.03 0.05 -0.04 2.03 1.79 3g8tD1 PRO 8 HD2 -0.18 0.11 0.13 -0.04 3.68 3.71 3g8tD1 PRO 8 HD3 -0.15 0.09 0.17 -0.04 3.65 3.72 3g8tD1 ASN 9 H -0.49 0.22 0.20 -0.55 8.53 7.91 3g8tD1 ASN 9 HA -0.09 0.12 0.79 -0.75 4.76 4.82 3g8tD1 ASN 9 HB2 0.01 0.32 -0.20 -0.04 2.88 2.97 3g8tD1 ASN 9 HB3 0.15 0.03 0.13 -0.04 2.79 3.06 3g8tD1 ASN 9 HD21 0.07 -0.20 -0.59 -0.04 7.03 6.27 3g8tD1 ASN 9 HD22 0.05 0.29 -0.29 -0.04 7.74 7.74 3g8tD1 HIS 10 H 0.14 0.16 0.14 -0.55 8.41 8.31 3g8tD1 HIS 10 HA 0.10 0.02 0.33 -0.75 4.63 4.32 3g8tD1 HIS 10 HB2 0.06 -0.12 0.12 -0.04 3.26 3.28 3g8tD1 HIS 10 HB3 0.09 0.28 0.08 -0.04 3.20 3.61 3g8tD1 HIS 10 HD2 0.06 0.17 -0.33 -0.04 6.97 6.83 3g8tD1 HIS 10 HE1 0.01 0.03 0.04 -0.04 7.75 7.78 3g8tD1 THR 11 H 0.20 0.05 -0.30 -0.55 8.28 7.67 3g8tD1 THR 11 HA 0.19 0.26 0.97 -0.75 4.39 5.05 3g8tD1 THR 11 HB 0.20 0.01 0.05 -0.04 4.32 4.53 3g8tD1 THR 11 HG23 0.28 0.02 -0.27 -0.04 1.22 1.20 3g8tD1 ILE 12 H 0.12 0.64 0.31 -0.55 8.25 8.77 3g8tD1 ILE 12 HA 0.10 0.14 1.15 -0.75 4.18 4.81 3g8tD1 ILE 12 HB -0.10 0.09 -0.05 -0.04 1.89 1.79 3g8tD1 ILE 12 HG12 0.20 0.04 0.10 -0.04 1.49 1.80 3g8tD1 ILE 12 HG13 -0.12 -0.17 0.21 -0.04 1.21 1.09 3g8tD1 ILE 12 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.78 3g8tD1 ILE 12 HD13 -0.31 -0.00 -0.10 -0.04 0.88 0.43 3g8tD1 TYR 13 H 0.10 0.47 0.11 -0.55 8.29 8.41 3g8tD1 TYR 13 HA -0.51 0.18 0.83 -0.75 4.56 4.31 3g8tD1 TYR 13 HB2 -0.14 -0.10 -0.05 -0.04 3.06 2.73 3g8tD1 TYR 13 HB3 -0.10 0.02 -0.04 -0.04 2.98 2.82 3g8tD1 TYR 13 HD2 -0.52 -0.05 -0.10 -0.04 7.15 6.44 3g8tD1 TYR 13 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 3g8tD1 ILE 14 H -0.63 0.68 0.42 -0.55 8.25 8.17 3g8tD1 ILE 14 HA -0.25 0.38 1.13 -0.75 4.18 4.68 3g8tD1 ILE 14 HB -0.25 -0.11 0.15 -0.04 1.89 1.63 3g8tD1 ILE 14 HG12 -0.14 0.05 -0.17 -0.04 1.49 1.18 3g8tD1 ILE 14 HG13 -0.25 -0.01 -0.37 -0.04 1.21 0.53 3g8tD1 ILE 14 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.66 3g8tD1 ILE 14 HD13 -0.39 -0.03 -0.09 -0.04 0.88 0.33 3g8tD1 ASN 15 H -0.20 0.60 0.34 -0.55 8.53 8.72 3g8tD1 ASN 15 HA -0.22 0.36 1.07 -0.75 4.76 5.21 3g8tD1 ASN 15 HB2 -0.04 -0.07 0.20 -0.04 2.88 2.92 3g8tD1 ASN 15 HB3 -0.35 -0.03 -0.05 -0.04 2.79 2.33 3g8tD1 ASN 15 HD21 0.08 -0.01 -0.05 -0.04 7.03 7.01 3g8tD1 ASN 15 HD22 0.07 -0.03 0.01 -0.04 7.74 7.74 3g8tD1 ASN 16 H -0.02 0.15 0.21 -0.55 8.53 8.33 3g8tD1 ASN 16 HA 0.02 -0.01 0.35 -0.75 4.76 4.36 3g8tD1 ASN 16 HB2 0.02 -0.11 -0.04 -0.04 2.88 2.71 3g8tD1 ASN 16 HB3 0.03 0.24 0.35 -0.04 2.79 3.36 3g8tD1 ASN 16 HD21 0.03 -0.13 0.06 -0.04 7.03 6.95 3g8tD1 ASN 16 HD22 0.03 0.59 0.14 -0.04 7.74 8.47 3g8tD1 LEU 17 H 0.00 0.38 0.02 -0.55 8.37 8.22 3g8tD1 LEU 17 HA 0.13 0.21 0.63 -0.75 4.35 4.57 3g8tD1 LEU 17 HB2 0.02 -0.07 -0.22 -0.04 1.64 1.33 3g8tD1 LEU 17 HB3 0.11 -0.03 -0.11 -0.04 1.64 1.57 3g8tD1 LEU 17 HG 0.03 0.04 -0.41 -0.04 1.64 1.26 3g8tD1 LEU 17 HD13 -0.01 -0.02 -0.36 -0.04 0.93 0.50 3g8tD1 LEU 17 HD23 0.32 0.01 -0.13 -0.04 0.89 1.04 3g8tD1 ASN 18 H 0.06 0.21 0.13 -0.55 8.53 8.38 3g8tD1 ASN 18 HA -0.02 0.06 0.51 -0.75 4.76 4.56 3g8tD1 ASN 18 HB2 0.01 0.24 0.25 -0.04 2.88 3.34 3g8tD1 ASN 18 HB3 -0.22 -0.09 0.19 -0.04 2.79 2.63 3g8tD1 ASN 18 HD21 -0.02 -0.07 0.03 -0.04 7.03 6.93 3g8tD1 ASN 18 HD22 0.03 0.56 0.20 -0.04 7.74 8.48 3g8tD1 GLU 19 H -0.03 0.18 0.23 -0.55 8.60 8.43 3g8tD1 GLU 19 HA -0.04 0.11 0.41 -0.75 4.29 4.01 3g8tD1 GLU 19 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.11 3g8tD1 GLU 19 HB3 -0.02 0.00 0.09 -0.04 1.99 2.02 3g8tD1 GLU 19 HG2 -0.01 -0.09 -0.08 -0.04 2.34 2.12 3g8tD1 GLU 19 HG3 -0.01 0.21 0.07 -0.04 2.34 2.57 3g8tD1 LYS 20 H -0.08 0.05 -0.19 -0.55 8.42 7.66 3g8tD1 LYS 20 HA -0.05 0.14 0.53 -0.75 4.32 4.19 3g8tD1 LYS 20 HB2 -0.07 -0.00 0.02 -0.04 1.87 1.78 3g8tD1 LYS 20 HB3 -0.06 0.00 0.07 -0.04 1.79 1.76 3g8tD1 ILE 21 H -0.17 0.23 -0.43 -0.55 8.25 7.34 3g8tD1 ILE 21 HA -0.18 0.04 0.58 -0.75 4.18 3.87 3g8tD1 ILE 21 HB -0.43 0.20 0.07 -0.04 1.89 1.68 3g8tD1 ILE 21 HG12 -1.86 0.01 -0.02 -0.04 1.49 -0.43 3g8tD1 ILE 21 HG13 -0.43 -0.02 -0.02 -0.04 1.21 0.70 3g8tD1 ILE 21 HG23 -0.35 -0.01 -0.16 -0.04 0.93 0.37 3g8tD1 ILE 21 HD13 -0.34 -0.02 -0.12 -0.04 0.88 0.35 3g8tD1 LYS 22 H -0.08 0.08 0.15 -0.55 8.42 8.01 3g8tD1 LYS 22 HA -0.03 0.17 0.35 -0.75 4.32 4.05 3g8tD1 LYS 22 HB2 -0.02 -0.10 0.12 -0.04 1.87 1.83 3g8tD1 LYS 22 HB3 -0.01 -0.08 0.12 -0.04 1.79 1.78 3g8tD1 LYS 22 HG2 -0.02 0.09 0.05 -0.04 1.46 1.54 3g8tD1 LYS 22 HG3 -0.03 0.05 0.12 -0.04 1.46 1.56 3g8tD1 LYS 22 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 3g8tD1 LYS 22 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 3g8tD1 LYS 22 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 3g8tD1 LYS 22 HE3 -0.01 0.05 0.03 -0.04 2.99 3.01 3g8tD1 LYS 23 H -0.01 0.17 0.15 -0.55 8.42 8.18 3g8tD1 LYS 23 HA 0.01 0.16 0.30 -0.75 4.32 4.04 3g8tD1 LYS 23 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 3g8tD1 LYS 23 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 3g8tD1 LYS 23 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.42 3g8tD1 LYS 23 HG3 0.01 0.05 -0.02 -0.04 1.46 1.47 3g8tD1 LYS 23 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3g8tD1 LYS 23 HD3 0.02 -0.04 -0.39 -0.04 1.68 1.22 3g8tD1 LYS 23 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 3g8tD1 LYS 23 HE3 0.02 -0.01 0.08 -0.04 2.99 3.04 3g8tD1 ASP 24 H 0.01 0.07 -0.09 -0.55 8.40 7.84 3g8tD1 ASP 24 HA 0.03 0.15 0.42 -0.75 4.63 4.47 3g8tD1 ASP 24 HB2 0.01 -0.00 0.09 -0.04 2.71 2.77 3g8tD1 ASP 24 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 3g8tD1 GLU 25 H 0.02 0.03 -0.19 -0.55 8.60 7.92 3g8tD1 GLU 25 HA 0.07 0.10 0.44 -0.75 4.29 4.15 3g8tD1 GLU 25 HB2 0.03 -0.02 0.09 -0.04 2.09 2.14 3g8tD1 GLU 25 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 3g8tD1 GLU 25 HG2 0.17 0.02 -0.17 -0.04 2.34 2.33 3g8tD1 GLU 25 HG3 0.09 0.02 0.02 -0.04 2.34 2.44 3g8tD1 LEU 26 H 0.03 0.57 -0.22 -0.55 8.37 8.21 3g8tD1 LEU 26 HA 0.24 0.02 0.37 -0.75 4.35 4.23 3g8tD1 LEU 26 HB2 -0.02 0.04 -0.05 -0.04 1.64 1.57 3g8tD1 LEU 26 HB3 0.05 0.10 0.02 -0.04 1.64 1.77 3g8tD1 LEU 26 HG 0.15 -0.03 -0.26 -0.04 1.64 1.46 3g8tD1 LEU 26 HD13 0.28 -0.01 -0.06 -0.04 0.93 1.10 3g8tD1 LEU 26 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 3g8tD1 LYS 27 H 0.08 0.44 -0.20 -0.55 8.42 8.18 3g8tD1 LYS 27 HA 0.09 0.02 0.34 -0.75 4.32 4.02 3g8tD1 LYS 27 HB2 0.05 0.16 0.17 -0.04 1.87 2.22 3g8tD1 LYS 27 HB3 0.05 0.03 0.14 -0.04 1.79 1.97 3g8tD1 LYS 27 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 3g8tD1 LYS 27 HG3 0.04 0.04 0.09 -0.04 1.46 1.58 3g8tD1 LYS 27 HD2 0.02 0.00 0.09 -0.04 1.69 1.76 3g8tD1 LYS 27 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 3g8tD1 LYS 27 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 3g8tD1 LYS 27 HE3 0.01 0.08 0.14 -0.04 2.99 3.18 3g8tD1 LYS 28 H 0.10 0.49 -0.23 -0.55 8.42 8.23 3g8tD1 LYS 28 HA 0.10 0.08 0.64 -0.75 4.32 4.38 3g8tD1 LYS 28 HB2 0.08 0.09 0.15 -0.04 1.87 2.14 3g8tD1 LYS 28 HB3 0.07 -0.03 0.02 -0.04 1.79 1.82 3g8tD1 LYS 28 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 3g8tD1 LYS 28 HG3 0.03 0.02 0.01 -0.04 1.46 1.47 3g8tD1 LYS 28 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 3g8tD1 LYS 28 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3g8tD1 LYS 28 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 3g8tD1 LYS 28 HE3 0.03 -0.02 -0.12 -0.04 2.99 2.84 3g8tD1 SER 29 H 0.21 0.56 -0.09 -0.55 8.46 8.60 3g8tD1 SER 29 HA 0.21 0.04 0.53 -0.75 4.49 4.51 3g8tD1 SER 29 HB2 0.51 0.06 0.14 -0.04 3.95 4.62 3g8tD1 SER 29 HB3 0.46 -0.05 0.01 -0.04 3.93 4.31 3g8tD1 LEU 30 H 0.28 0.60 -0.14 -0.55 8.37 8.56 3g8tD1 LEU 30 HA 0.08 0.06 0.47 -0.75 4.35 4.20 3g8tD1 LEU 30 HB2 0.14 0.11 0.05 -0.04 1.64 1.89 3g8tD1 LEU 30 HB3 0.08 -0.06 -0.05 -0.04 1.64 1.57 3g8tD1 LEU 30 HG 0.33 0.05 -0.01 -0.04 1.64 1.97 3g8tD1 LEU 30 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 3g8tD1 LEU 30 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.70 3g8tD1 HIS 31 H 0.24 0.27 -0.42 -0.55 8.41 7.95 3g8tD1 HIS 31 HA 0.10 0.01 0.47 -0.75 4.63 4.46 3g8tD1 HIS 31 HB2 0.05 0.13 0.14 -0.04 3.26 3.55 3g8tD1 HIS 31 HB3 0.06 0.11 0.04 -0.04 3.20 3.37 3g8tD1 HIS 31 HD2 -0.02 -0.04 -0.06 -0.04 6.97 6.80 3g8tD1 HIS 31 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 3g8tD1 ALA 32 H 0.18 0.32 -0.33 -0.55 8.40 8.03 3g8tD1 ALA 32 HA 0.10 0.01 0.34 -0.75 4.34 4.03 3g8tD1 ALA 32 HB3 0.10 0.06 0.12 -0.04 1.41 1.65 3g8tD1 ILE 33 H 0.02 0.22 -0.41 -0.55 8.25 7.53 3g8tD1 ILE 33 HA -0.15 0.11 0.54 -0.75 4.18 3.93 3g8tD1 ILE 33 HB -0.40 0.03 0.14 -0.04 1.89 1.62 3g8tD1 ILE 33 HG12 -0.18 -0.01 -0.03 -0.04 1.49 1.23 3g8tD1 ILE 33 HG13 -0.05 0.06 0.03 -0.04 1.21 1.20 3g8tD1 ILE 33 HG23 -0.62 -0.01 -0.11 -0.04 0.93 0.15 3g8tD1 ILE 33 HD13 -0.38 -0.01 -0.03 -0.04 0.88 0.43 3g8tD1 PHE 34 H 0.17 0.47 0.04 -0.55 8.34 8.47 3g8tD1 PHE 34 HA 0.49 0.04 0.20 -0.75 4.62 4.59 3g8tD1 PHE 34 HB2 -0.02 0.10 0.06 -0.04 3.15 3.26 3g8tD1 PHE 34 HB3 0.37 -0.06 0.03 -0.04 3.06 3.36 3g8tD1 PHE 34 HD2 -0.06 0.18 0.08 -0.04 7.28 7.44 3g8tD1 PHE 34 HE2 -0.26 0.03 -0.04 -0.04 7.38 7.06 3g8tD1 PHE 34 HZ -0.16 0.04 -0.08 -0.04 7.32 7.08 3g8tD1 SER 35 H -0.01 0.37 -0.53 -0.55 8.46 7.74 3g8tD1 SER 35 HA -0.07 0.01 0.38 -0.75 4.49 4.06 3g8tD1 SER 35 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 3g8tD1 SER 35 HB3 -0.17 0.12 0.09 -0.04 3.93 3.93 3g8tD1 ARG 36 H -0.08 0.32 -0.25 -0.55 8.46 7.90 3g8tD1 ARG 36 HA -0.09 0.04 0.40 -0.75 4.34 3.94 3g8tD1 ARG 36 HB2 -0.29 -0.04 0.02 -0.04 1.90 1.54 3g8tD1 ARG 36 HB3 -0.21 0.01 0.09 -0.04 1.80 1.65 3g8tD1 ARG 36 HG2 -0.44 0.24 0.10 -0.04 1.67 1.52 3g8tD1 ARG 36 HG3 -0.90 -0.12 -0.00 -0.04 1.67 0.60 3g8tD1 ARG 36 HD2 -1.25 -0.03 -0.15 -0.04 3.22 1.75 3g8tD1 ARG 36 HD3 -0.48 -0.04 -0.05 -0.04 3.22 2.62 3g8tD1 PHE 37 H 0.12 0.29 -0.23 -0.55 8.34 7.96 3g8tD1 PHE 37 HA -0.03 0.02 0.33 -0.75 4.62 4.18 3g8tD1 PHE 37 HB2 0.13 0.12 0.07 -0.04 3.15 3.43 3g8tD1 PHE 37 HB3 -0.19 0.03 0.08 -0.04 3.06 2.94 3g8tD1 PHE 37 HD2 0.02 -0.01 -0.02 -0.04 7.28 7.23 3g8tD1 PHE 37 HE2 -0.30 0.02 -0.14 -0.04 7.38 6.92 3g8tD1 PHE 37 HZ -0.22 -0.00 -0.05 -0.04 7.32 7.01 3g8tD1 GLY 38 H 0.31 0.42 -0.20 -0.55 8.43 8.42 3g8tD1 GLY 38 HA2 0.13 0.08 0.22 -0.51 4.01 3.92 3g8tD1 GLY 38 HA3 0.22 -0.10 0.49 -0.51 4.01 4.11 3g8tD1 GLN 39 H 0.18 0.03 0.16 -0.55 8.47 8.29 3g8tD1 GLN 39 HA 0.09 0.19 0.74 -0.75 4.36 4.63 3g8tD1 GLN 39 HB2 0.09 0.01 0.12 -0.04 2.15 2.34 3g8tD1 GLN 39 HB3 0.10 -0.15 0.16 -0.04 2.02 2.08 3g8tD1 GLN 39 HG2 0.06 0.10 -0.17 -0.04 2.40 2.35 3g8tD1 GLN 39 HG3 0.07 0.05 0.03 -0.04 2.39 2.49 3g8tD1 GLN 39 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.93 3g8tD1 GLN 39 HE22 0.04 0.08 -0.07 -0.04 7.69 7.70 3g8tD1 ILE 40 H 0.03 0.24 0.17 -0.55 8.25 8.14 3g8tD1 ILE 40 HA -0.29 0.23 0.88 -0.75 4.18 4.25 3g8tD1 ILE 40 HB 0.00 0.00 0.08 -0.04 1.89 1.93 3g8tD1 ILE 40 HG12 -0.73 -0.01 -0.22 -0.04 1.49 0.48 3g8tD1 ILE 40 HG13 -0.16 0.07 -0.27 -0.04 1.21 0.82 3g8tD1 ILE 40 HG23 -0.16 -0.02 -0.23 -0.04 0.93 0.49 3g8tD1 ILE 40 HD13 -0.41 -0.03 -0.24 -0.04 0.88 0.16 3g8tD1 LEU 41 H -0.08 0.71 0.27 -0.55 8.37 8.71 3g8tD1 LEU 41 HA 0.01 0.13 0.60 -0.75 4.35 4.34 3g8tD1 LEU 41 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.56 3g8tD1 LEU 41 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 3g8tD1 LEU 41 HG 0.03 -0.04 -0.19 -0.04 1.64 1.39 3g8tD1 LEU 41 HD13 0.01 0.01 -0.19 -0.04 0.93 0.71 3g8tD1 LEU 41 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 3g8tD1 ASP 42 H -0.05 0.22 0.18 -0.55 8.40 8.20 3g8tD1 ASP 42 HA -0.00 0.12 0.48 -0.75 4.63 4.47 3g8tD1 ASP 42 HB2 -0.01 0.09 -0.28 -0.04 2.71 2.46 3g8tD1 ASP 42 HB3 -0.01 -0.08 -0.05 -0.04 2.70 2.52 3g8tD1 ILE 43 H 0.01 0.23 0.08 -0.55 8.25 8.02 3g8tD1 ILE 43 HA -0.01 0.36 1.04 -0.75 4.18 4.81 3g8tD1 ILE 43 HB 0.04 -0.00 0.16 -0.04 1.89 2.05 3g8tD1 ILE 43 HG12 -0.07 -0.00 -0.08 -0.04 1.49 1.29 3g8tD1 ILE 43 HG13 0.01 -0.14 -0.38 -0.04 1.21 0.66 3g8tD1 ILE 43 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.70 3g8tD1 ILE 43 HD13 0.16 0.02 -0.07 -0.04 0.88 0.95 3g8tD1 LEU 44 H 0.09 0.53 0.18 -0.55 8.37 8.63 3g8tD1 LEU 44 HA 0.04 0.09 0.68 -0.75 4.35 4.41 3g8tD1 LEU 44 HB2 0.11 0.02 0.19 -0.04 1.64 1.92 3g8tD1 LEU 44 HB3 0.05 0.02 -0.03 -0.04 1.64 1.63 3g8tD1 LEU 44 HG -0.01 0.03 -0.03 -0.04 1.64 1.60 3g8tD1 LEU 44 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3g8tD1 LEU 44 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.70 3g8tD1 VAL 45 H 0.05 0.24 0.23 -0.55 8.24 8.21 3g8tD1 VAL 45 HA 0.08 0.29 1.01 -0.75 4.13 4.76 3g8tD1 VAL 45 HB 0.04 -0.05 0.11 -0.04 2.12 2.19 3g8tD1 VAL 45 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 3g8tD1 VAL 45 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 3g8tD1 SER 46 H 0.07 0.44 0.21 -0.55 8.46 8.63 3g8tD1 SER 46 HA 0.03 0.14 0.75 -0.75 4.49 4.65 3g8tD1 SER 46 HB2 0.04 0.07 -0.01 -0.04 3.95 4.00 3g8tD1 SER 46 HB3 0.06 0.11 0.01 -0.04 3.93 4.07 3g8tD1 ARG 47 H 0.02 0.12 0.10 -0.55 8.46 8.14 3g8tD1 ARG 47 HA 0.01 0.25 0.86 -0.75 4.34 4.71 3g8tD1 ARG 47 HB2 0.00 -0.06 -0.04 -0.04 1.90 1.76 3g8tD1 ARG 47 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 3g8tD1 ARG 47 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.69 3g8tD1 ARG 47 HG3 -0.00 0.01 0.16 -0.04 1.67 1.81 3g8tD1 ARG 47 HD2 -0.02 0.18 0.04 -0.04 3.22 3.38 3g8tD1 ARG 47 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.08 3g8tD1 SER 48 H 0.03 0.01 -0.08 -0.55 8.46 7.87 3g8tD1 SER 48 HA 0.01 0.18 0.57 -0.75 4.49 4.49 3g8tD1 SER 48 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 3g8tD1 SER 48 HB3 0.02 0.08 0.11 -0.04 3.93 4.10 3g8tD1 LEU 49 H 0.02 0.17 0.17 -0.55 8.37 8.17 3g8tD1 LEU 49 HA 0.02 0.13 0.33 -0.75 4.35 4.08 3g8tD1 LEU 49 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 3g8tD1 LEU 49 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 3g8tD1 LEU 49 HG 0.02 0.05 -0.05 -0.04 1.64 1.62 3g8tD1 LEU 49 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 3g8tD1 LEU 49 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 3g8tD1 LYS 50 H 0.03 -0.06 -0.36 -0.55 8.42 7.47 3g8tD1 LYS 50 HA 0.04 0.19 0.55 -0.75 4.32 4.35 3g8tD1 LYS 50 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 3g8tD1 LYS 50 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.71 3g8tD1 LYS 50 HG2 0.06 0.05 -0.00 -0.04 1.46 1.52 3g8tD1 LYS 50 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 3g8tD1 LYS 50 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 3g8tD1 LYS 50 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 3g8tD1 LYS 50 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 3g8tD1 LYS 50 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3g8tD1 MET 51 H 0.05 0.08 -0.26 -0.55 8.47 7.80 3g8tD1 MET 51 HA 0.11 0.30 0.80 -0.75 4.52 4.98 3g8tD1 MET 51 HB2 0.07 -0.18 -0.04 -0.04 2.15 1.95 3g8tD1 MET 51 HB3 0.12 0.02 0.06 -0.04 2.03 2.19 3g8tD1 MET 51 HG2 0.08 -0.10 -0.31 -0.04 2.63 2.26 3g8tD1 MET 51 HG3 0.08 -0.03 -0.10 -0.04 2.56 2.47 3g8tD1 MET 51 HE3 0.12 0.04 -0.13 -0.04 2.10 2.09 3g8tD1 ARG 52 H 0.04 0.33 -0.16 -0.55 8.46 8.11 3g8tD1 ARG 52 HA 0.02 0.23 0.68 -0.75 4.34 4.52 3g8tD1 ARG 52 HB2 0.00 -0.03 0.07 -0.04 1.90 1.91 3g8tD1 ARG 52 HB3 0.01 -0.04 -0.18 -0.04 1.80 1.56 3g8tD1 ARG 52 HG2 0.02 0.09 -0.10 -0.04 1.67 1.65 3g8tD1 ARG 52 HG3 0.02 -0.01 -0.19 -0.04 1.67 1.45 3g8tD1 ARG 52 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.11 3g8tD1 ARG 52 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 3g8tD1 GLY 53 H -0.00 0.16 0.15 -0.55 8.43 8.19 3g8tD1 GLY 53 HA2 -0.01 0.05 0.18 -0.51 4.01 3.73 3g8tD1 GLY 53 HA3 -0.00 0.06 0.45 -0.51 4.01 4.01 3g8tD1 GLN 54 H -0.02 0.24 -0.25 -0.55 8.47 7.89 3g8tD1 GLN 54 HA -0.25 0.37 1.13 -0.75 4.36 4.86 3g8tD1 GLN 54 HB2 0.00 0.06 -0.07 -0.04 2.15 2.10 3g8tD1 GLN 54 HB3 -0.37 -0.05 0.01 -0.04 2.02 1.57 3g8tD1 GLN 54 HG2 -0.10 -0.06 -0.10 -0.04 2.40 2.10 3g8tD1 GLN 54 HG3 -0.02 0.04 -0.55 -0.04 2.39 1.82 3g8tD1 GLN 54 HE21 0.10 0.39 0.05 -0.04 6.97 7.48 3g8tD1 GLN 54 HE22 0.06 0.40 -0.21 -0.04 7.69 7.90 3g8tD1 ALA 55 H -0.47 0.61 0.42 -0.55 8.40 8.41 3g8tD1 ALA 55 HA -0.02 0.28 0.84 -0.75 4.34 4.69 3g8tD1 ALA 55 HB3 -0.08 -0.01 -0.08 -0.04 1.41 1.20 3g8tD1 PHE 56 H 0.16 0.40 0.19 -0.55 8.34 8.53 3g8tD1 PHE 56 HA -0.04 0.37 0.99 -0.75 4.62 5.19 3g8tD1 PHE 56 HB2 -0.00 -0.10 0.23 -0.04 3.15 3.24 3g8tD1 PHE 56 HB3 0.01 -0.03 0.01 -0.04 3.06 3.01 3g8tD1 PHE 56 HD2 0.06 0.04 -0.13 -0.04 7.28 7.21 3g8tD1 PHE 56 HE2 0.14 -0.01 -0.10 -0.04 7.38 7.37 3g8tD1 PHE 56 HZ 0.21 0.01 -0.07 -0.04 7.32 7.43 3g8tD1 VAL 57 H -0.13 0.46 0.15 -0.55 8.24 8.16 3g8tD1 VAL 57 HA -0.15 0.13 0.91 -0.75 4.13 4.25 3g8tD1 VAL 57 HB -0.38 0.02 0.14 -0.04 2.12 1.86 3g8tD1 VAL 57 HG13 -0.71 0.00 -0.17 -0.04 0.97 0.05 3g8tD1 VAL 57 HG23 -0.42 0.01 -0.07 -0.04 0.95 0.43 3g8tD1 ILE 58 H -0.14 0.52 0.32 -0.55 8.25 8.40 3g8tD1 ILE 58 HA 0.05 0.14 0.88 -0.75 4.18 4.51 3g8tD1 ILE 58 HB -0.03 -0.14 0.22 -0.04 1.89 1.90 3g8tD1 ILE 58 HG12 0.07 -0.04 -0.12 -0.04 1.49 1.36 3g8tD1 ILE 58 HG13 0.04 0.15 -0.16 -0.04 1.21 1.19 3g8tD1 ILE 58 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 3g8tD1 ILE 58 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.75 3g8tD1 PHE 59 H 0.26 0.84 0.34 -0.55 8.34 9.23 3g8tD1 PHE 59 HA 0.06 0.28 0.98 -0.75 4.62 5.19 3g8tD1 PHE 59 HB2 0.06 0.14 0.11 -0.04 3.15 3.42 3g8tD1 PHE 59 HB3 0.07 -0.11 0.03 -0.04 3.06 3.01 3g8tD1 PHE 59 HD2 0.03 0.03 -0.18 -0.04 7.28 7.11 3g8tD1 PHE 59 HE2 -0.04 0.07 -0.15 -0.04 7.38 7.21 3g8tD1 PHE 59 HZ 0.15 -0.01 -0.08 -0.04 7.32 7.33 3g8tD1 LYS 60 H 0.21 0.45 0.26 -0.55 8.42 8.77 3g8tD1 LYS 60 HA 0.11 0.08 0.47 -0.75 4.32 4.23 3g8tD1 LYS 60 HB2 0.09 0.04 0.10 -0.04 1.87 2.05 3g8tD1 LYS 60 HB3 0.12 -0.08 0.14 -0.04 1.79 1.93 3g8tD1 LYS 60 HG2 0.08 -0.01 -0.04 -0.04 1.46 1.44 3g8tD1 LYS 60 HG3 0.04 0.03 0.04 -0.04 1.46 1.53 3g8tD1 LYS 60 HD2 0.05 0.02 0.00 -0.04 1.69 1.72 3g8tD1 LYS 60 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 3g8tD1 LYS 60 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3g8tD1 LYS 60 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 3g8tD1 GLU 61 H 0.20 0.09 0.03 -0.55 8.60 8.38 3g8tD1 GLU 61 HA 0.16 0.25 0.96 -0.75 4.29 4.91 3g8tD1 GLU 61 HB2 0.07 -0.03 0.10 -0.04 2.09 2.19 3g8tD1 GLU 61 HB3 0.04 -0.06 0.10 -0.04 1.99 2.02 3g8tD1 GLU 61 HG2 0.10 -0.06 -0.12 -0.04 2.34 2.22 3g8tD1 GLU 61 HG3 0.06 0.06 0.01 -0.04 2.34 2.43 3g8tD1 VAL 62 H -0.11 0.24 0.13 -0.55 8.24 7.94 3g8tD1 VAL 62 HA -0.15 0.16 0.32 -0.75 4.13 3.72 3g8tD1 VAL 62 HB -0.15 0.01 0.00 -0.04 2.12 1.94 3g8tD1 VAL 62 HG13 -0.21 0.03 -0.21 -0.04 0.97 0.54 3g8tD1 VAL 62 HG23 -0.54 0.02 -0.01 -0.04 0.95 0.38 3g8tD1 SER 63 H -0.04 0.10 -0.12 -0.55 8.46 7.85 3g8tD1 SER 63 HA -0.04 0.08 0.38 -0.75 4.49 4.16 3g8tD1 SER 63 HB2 -0.01 0.00 0.10 -0.04 3.95 3.99 3g8tD1 SER 63 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 3g8tD1 SER 64 H -0.04 0.13 -0.48 -0.55 8.46 7.52 3g8tD1 SER 64 HA -0.10 0.21 0.54 -0.75 4.49 4.39 3g8tD1 SER 64 HB2 -0.03 0.08 0.03 -0.04 3.95 3.99 3g8tD1 SER 64 HB3 -0.16 -0.01 -0.31 -0.04 3.93 3.41 3g8tD1 ALA 65 H -0.20 0.24 -0.17 -0.55 8.40 7.73 3g8tD1 ALA 65 HA -0.73 0.05 0.40 -0.75 4.34 3.31 3g8tD1 ALA 65 HB3 0.08 0.03 0.04 -0.04 1.41 1.52 3g8tD1 THR 66 H -0.06 0.50 -0.12 -0.55 8.28 8.05 3g8tD1 THR 66 HA 0.11 0.07 0.45 -0.75 4.39 4.26 3g8tD1 THR 66 HB -0.01 0.05 0.11 -0.04 4.32 4.43 3g8tD1 THR 66 HG23 0.05 0.00 -0.11 -0.04 1.22 1.13 3g8tD1 ASN 67 H -0.08 0.39 -0.09 -0.55 8.53 8.20 3g8tD1 ASN 67 HA -0.02 0.01 0.39 -0.75 4.76 4.39 3g8tD1 ASN 67 HB2 0.07 0.12 0.13 -0.04 2.88 3.17 3g8tD1 ASN 67 HB3 0.30 -0.01 0.01 -0.04 2.79 3.05 3g8tD1 ASN 67 HD21 0.02 -0.09 0.04 -0.04 7.03 6.96 3g8tD1 ASN 67 HD22 0.06 0.06 0.08 -0.04 7.74 7.90 3g8tD1 ALA 68 H -0.49 0.37 -0.44 -0.55 8.40 7.29 3g8tD1 ALA 68 HA -1.71 -0.01 0.40 -0.75 4.34 2.27 3g8tD1 ALA 68 HB3 -0.42 0.06 0.05 -0.04 1.41 1.06 3g8tD1 LEU 69 H -0.25 0.44 -0.20 -0.55 8.37 7.81 3g8tD1 LEU 69 HA -0.15 0.00 0.41 -0.75 4.35 3.86 3g8tD1 LEU 69 HB2 -0.36 0.02 0.03 -0.04 1.64 1.28 3g8tD1 LEU 69 HB3 -0.25 0.07 0.11 -0.04 1.64 1.53 3g8tD1 LEU 69 HG -0.22 0.03 -0.04 -0.04 1.64 1.38 3g8tD1 LEU 69 HD13 -0.80 -0.02 -0.22 -0.04 0.93 -0.15 3g8tD1 LEU 69 HD23 -0.16 -0.01 -0.18 -0.04 0.89 0.50 3g8tD1 ARG 70 H -0.12 0.60 -0.07 -0.55 8.46 8.31 3g8tD1 ARG 70 HA -0.04 0.01 0.38 -0.75 4.34 3.94 3g8tD1 ARG 70 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 3g8tD1 ARG 70 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 3g8tD1 ARG 70 HG2 -0.03 0.19 -0.04 -0.04 1.67 1.74 3g8tD1 ARG 70 HG3 -0.01 -0.10 -0.13 -0.04 1.67 1.39 3g8tD1 ARG 70 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3g8tD1 ARG 70 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 3g8tD1 SER 71 H -0.09 0.56 -0.14 -0.55 8.46 8.25 3g8tD1 SER 71 HA 0.02 0.09 0.48 -0.75 4.49 4.33 3g8tD1 SER 71 HB2 0.22 -0.02 0.11 -0.04 3.95 4.22 3g8tD1 SER 71 HB3 0.12 -0.05 0.01 -0.04 3.93 3.97 3g8tD1 MET 72 H -0.15 0.44 0.06 -0.55 8.47 8.27 3g8tD1 MET 72 HA -0.10 0.06 0.23 -0.75 4.52 3.96 3g8tD1 MET 72 HB2 -0.07 0.14 0.06 -0.04 2.15 2.24 3g8tD1 MET 72 HB3 -0.22 -0.08 0.10 -0.04 2.03 1.80 3g8tD1 MET 72 HG2 -0.44 0.03 0.08 -0.04 2.63 2.26 3g8tD1 MET 72 HG3 -1.05 -0.07 -0.02 -0.04 2.56 1.38 3g8tD1 MET 72 HE3 -1.12 -0.00 -0.04 -0.04 2.10 0.90 3g8tD1 GLN 73 H -0.02 0.20 -0.74 -0.55 8.47 7.37 3g8tD1 GLN 73 HA 0.02 -0.10 0.38 -0.75 4.36 3.90 3g8tD1 GLN 73 HB2 -0.03 0.39 0.13 -0.04 2.15 2.60 3g8tD1 GLN 73 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 3g8tD1 GLN 73 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 3g8tD1 GLN 73 HG3 0.01 0.00 -0.05 -0.04 2.39 2.31 3g8tD1 GLN 73 HE21 -0.07 0.37 0.22 -0.04 6.97 7.45 3g8tD1 GLN 73 HE22 -0.06 0.13 0.08 -0.04 7.69 7.80 3g8tD1 GLY 74 H 0.05 0.41 0.27 -0.55 8.43 8.61 3g8tD1 GLY 74 HA2 0.04 0.09 0.33 -0.51 4.01 3.97 3g8tD1 GLY 74 HA3 0.04 -0.01 0.37 -0.51 4.01 3.90 3g8tD1 PHE 75 H 0.20 0.50 -0.50 -0.55 8.34 7.98 3g8tD1 PHE 75 HA 0.01 0.07 0.39 -0.75 4.62 4.34 3g8tD1 PHE 75 HB2 -0.03 0.08 0.04 -0.04 3.15 3.20 3g8tD1 PHE 75 HB3 -0.03 -0.05 0.11 -0.04 3.06 3.05 3g8tD1 PHE 75 HD2 -0.00 -0.03 -0.17 -0.04 7.28 7.03 3g8tD1 PHE 75 HE2 0.04 -0.08 -0.03 -0.04 7.38 7.27 3g8tD1 PHE 75 HZ -0.00 -0.07 -0.01 -0.04 7.32 7.20 3g8tD1 PRO 76 HA -0.05 0.10 0.09 -0.51 4.44 4.07 3g8tD1 PRO 76 HB2 -0.28 -0.07 0.03 -0.04 2.28 1.92 3g8tD1 PRO 76 HB3 -0.12 0.03 -0.11 -0.04 2.02 1.77 3g8tD1 PRO 76 HG2 -0.23 -0.02 0.07 -0.04 2.03 1.81 3g8tD1 PRO 76 HG3 -0.13 0.12 0.07 -0.04 2.03 2.04 3g8tD1 PRO 76 HD2 -0.94 0.03 0.19 -0.04 3.68 2.92 3g8tD1 PRO 76 HD3 -0.23 0.22 0.26 -0.04 3.65 3.87 3g8tD1 PHE 77 H 0.13 0.79 0.07 -0.55 8.34 8.78 3g8tD1 PHE 77 HA -0.03 0.04 0.79 -0.75 4.62 4.67 3g8tD1 PHE 77 HB2 0.29 0.08 -0.26 -0.04 3.15 3.22 3g8tD1 PHE 77 HB3 0.15 0.11 0.13 -0.04 3.06 3.42 3g8tD1 PHE 77 HD2 0.17 0.04 -0.03 -0.04 7.28 7.41 3g8tD1 PHE 77 HE2 0.13 0.00 -0.09 -0.04 7.38 7.38 3g8tD1 PHE 77 HZ 0.22 -0.10 -0.25 -0.04 7.32 7.14 3g8tD1 TYR 78 H -0.41 0.18 0.11 -0.55 8.29 7.62 3g8tD1 TYR 78 HA -0.17 0.03 0.33 -0.75 4.56 3.99 3g8tD1 TYR 78 HB2 -0.24 0.22 0.32 -0.04 3.06 3.32 3g8tD1 TYR 78 HB3 -0.15 -0.04 0.29 -0.04 2.98 3.03 3g8tD1 TYR 78 HD2 -0.56 0.05 -0.08 -0.04 7.15 6.51 3g8tD1 TYR 78 HE2 -0.24 0.01 -0.05 -0.04 6.85 6.53 3g8tD1 ASP 79 H -0.04 0.10 -0.18 -0.55 8.40 7.72 3g8tD1 ASP 79 HA -0.03 0.02 0.23 -0.75 4.63 4.09 3g8tD1 ASP 79 HB2 0.02 0.27 0.10 -0.04 2.71 3.05 3g8tD1 ASP 79 HB3 -0.00 0.00 0.09 -0.04 2.70 2.75 3g8tD1 LYS 80 H 0.06 0.23 -0.85 -0.55 8.42 7.30 3g8tD1 LYS 80 HA 0.02 0.22 0.94 -0.75 4.32 4.74 3g8tD1 LYS 80 HB2 0.07 -0.03 0.02 -0.04 1.87 1.89 3g8tD1 LYS 80 HB3 0.05 0.25 -0.04 -0.04 1.79 2.01 3g8tD1 LYS 80 HG2 0.02 0.04 -0.14 -0.04 1.46 1.34 3g8tD1 LYS 80 HG3 0.03 -0.05 -0.14 -0.04 1.46 1.26 3g8tD1 LYS 80 HD2 0.02 -0.07 -0.22 -0.04 1.69 1.38 3g8tD1 LYS 80 HD3 0.03 0.11 -0.08 -0.04 1.68 1.69 3g8tD1 LYS 80 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 3g8tD1 LYS 80 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 3g8tD1 PRO 81 HA 0.04 0.13 0.07 -0.51 4.44 4.17 3g8tD1 PRO 81 HB2 0.03 0.02 -0.04 -0.04 2.28 2.25 3g8tD1 PRO 81 HB3 0.00 0.09 0.05 -0.04 2.02 2.12 3g8tD1 PRO 81 HG2 0.02 0.00 0.11 -0.04 2.03 2.13 3g8tD1 PRO 81 HG3 0.01 -0.01 0.08 -0.04 2.03 2.08 3g8tD1 PRO 81 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 3g8tD1 PRO 81 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 3g8tD1 MET 82 H 0.13 0.51 0.00 -0.55 8.47 8.56 3g8tD1 MET 82 HA 0.09 0.18 0.41 -0.75 4.52 4.44 3g8tD1 MET 82 HB2 0.13 0.03 0.12 -0.04 2.15 2.39 3g8tD1 MET 82 HB3 0.07 -0.07 -0.06 -0.04 2.03 1.94 3g8tD1 MET 82 HG2 0.17 -0.06 -0.04 -0.04 2.63 2.66 3g8tD1 MET 82 HG3 0.26 0.19 0.09 -0.04 2.56 3.05 3g8tD1 MET 82 HE3 0.14 -0.02 -0.08 -0.04 2.10 2.09 3g8tD1 ARG 83 H 0.01 0.56 0.27 -0.55 8.46 8.74 3g8tD1 ARG 83 HA 0.01 0.09 0.90 -0.75 4.34 4.59 3g8tD1 ARG 83 HB2 0.02 0.08 -0.03 -0.04 1.90 1.93 3g8tD1 ARG 83 HB3 0.01 -0.07 0.06 -0.04 1.80 1.76 3g8tD1 ARG 83 HG2 0.04 -0.03 -0.25 -0.04 1.67 1.38 3g8tD1 ARG 83 HG3 0.01 0.02 0.00 -0.04 1.67 1.67 3g8tD1 ARG 83 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 3g8tD1 ARG 83 HD3 0.05 -0.05 -0.06 -0.04 3.22 3.11 3g8tD1 ILE 84 H -0.02 0.20 0.11 -0.55 8.25 7.99 3g8tD1 ILE 84 HA -0.07 0.35 1.10 -0.75 4.18 4.81 3g8tD1 ILE 84 HB -0.08 0.03 0.09 -0.04 1.89 1.88 3g8tD1 ILE 84 HG12 -0.04 0.00 -0.23 -0.04 1.49 1.19 3g8tD1 ILE 84 HG13 -0.00 -0.14 -0.45 -0.04 1.21 0.57 3g8tD1 ILE 84 HG23 -0.15 -0.01 -0.24 -0.04 0.93 0.49 3g8tD1 ILE 84 HD13 0.07 0.02 -0.28 -0.04 0.88 0.64 3g8tD1 GLN 85 H 0.03 0.68 0.34 -0.55 8.47 8.97 3g8tD1 GLN 85 HA -0.12 0.15 0.79 -0.75 4.36 4.43 3g8tD1 GLN 85 HB2 0.10 -0.02 0.03 -0.04 2.15 2.22 3g8tD1 GLN 85 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 3g8tD1 GLN 85 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 3g8tD1 GLN 85 HG3 0.07 -0.04 -0.26 -0.04 2.39 2.12 3g8tD1 GLN 85 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 3g8tD1 GLN 85 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 3g8tD1 TYR 86 H -0.00 0.14 0.12 -0.55 8.29 8.00 3g8tD1 TYR 86 HA 0.04 0.12 0.87 -0.75 4.56 4.83 3g8tD1 TYR 86 HB2 0.01 0.05 0.03 -0.04 3.06 3.11 3g8tD1 TYR 86 HB3 0.02 0.13 0.07 -0.04 2.98 3.16 3g8tD1 TYR 86 HD2 -0.01 0.11 -0.03 -0.04 7.15 7.19 3g8tD1 TYR 86 HE2 -0.05 0.01 -0.16 -0.04 6.85 6.61 3g8tD1 ALA 87 H 0.23 0.59 0.25 -0.55 8.40 8.92 3g8tD1 ALA 87 HA 0.18 -0.03 0.45 -0.75 4.34 4.19 3g8tD1 ALA 87 HB3 0.23 -0.03 -0.01 -0.04 1.41 1.56 3g8tD1 LYS 88 H 0.06 0.07 0.16 -0.55 8.42 8.15 3g8tD1 LYS 88 HA 0.04 0.14 0.34 -0.75 4.32 4.08 3g8tD1 THR 89 H 0.06 0.04 -0.22 -0.55 8.28 7.61 3g8tD1 THR 89 HA 0.03 0.23 0.83 -0.75 4.39 4.72 3g8tD1 THR 89 HB 0.01 0.03 0.03 -0.04 4.32 4.35 3g8tD1 THR 89 HG23 0.01 -0.00 -0.17 -0.04 1.22 1.01 3g8tD1 ASP 90 H 0.03 0.13 0.10 -0.55 8.40 8.11 3g8tD1 ASP 90 HA 0.07 -0.01 0.49 -0.75 4.63 4.43 3g8tD1 ASP 90 HB2 0.02 0.01 0.12 -0.04 2.71 2.83 3g8tD1 ASP 90 HB3 0.02 0.07 -0.05 -0.04 2.70 2.70 3g8tD1 SER 91 H 0.04 0.04 0.16 -0.55 8.46 8.15 3g8tD1 SER 91 HA -0.02 0.19 0.59 -0.75 4.49 4.49 3g8tD1 SER 91 HB2 0.02 -0.00 0.08 -0.04 3.95 4.01 3g8tD1 SER 91 HB3 -0.01 -0.11 -0.00 -0.04 3.93 3.77 3g8tD1 ASP 92 H -0.04 0.15 0.13 -0.55 8.40 8.09 3g8tD1 ASP 92 HA -0.03 0.14 0.30 -0.75 4.63 4.29 3g8tD1 ASP 92 HB2 -0.04 -0.06 0.09 -0.04 2.71 2.66 3g8tD1 ASP 92 HB3 -0.03 0.07 -0.01 -0.04 2.70 2.69 3g8tD1 ILE 93 H -0.03 0.00 -0.18 -0.55 8.25 7.49 3g8tD1 ILE 93 HA -0.03 0.14 0.44 -0.75 4.18 3.98 3g8tD1 ILE 93 HB -0.02 -0.02 0.02 -0.04 1.89 1.82 3g8tD1 ILE 93 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 3g8tD1 ILE 93 HG13 -0.02 0.04 0.07 -0.04 1.21 1.26 3g8tD1 ILE 93 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 3g8tD1 ILE 93 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 3g8tD1 ILE 94 H -0.04 0.08 -0.62 -0.55 8.25 7.11 3g8tD1 ILE 94 HA -0.11 0.16 0.45 -0.75 4.18 3.93 3g8tD1 ILE 94 HB -0.07 0.09 0.08 -0.04 1.89 1.94 3g8tD1 ILE 94 HG12 -0.05 -0.14 -0.11 -0.04 1.49 1.15 3g8tD1 ILE 94 HG13 -0.08 -0.08 -0.00 -0.04 1.21 1.00 3g8tD1 ILE 94 HG23 -0.37 0.00 0.05 -0.04 0.93 0.57 3g8tD1 ILE 94 HD13 -0.16 0.05 -0.16 -0.04 0.88 0.56