============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 1.616 29.842 11.081 -99.200 -91.000 TYR 6 0.840 6.033 26.000 4.835 -99.200 -91.000 TYR 11 0.840 11.029 25.163 6.423 -99.200 -91.000 TYR 23 0.840 -4.097 35.409 12.075 -99.200 -91.000 TRP 37 1.040 -2.244 21.009 8.494 -99.200 -91.000 TRP6 37 1.020 -1.214 23.090 8.049 -99.200 -91.000 TRP 47 1.040 7.933 39.810 10.883 -99.200 -91.000 TRP6 47 1.020 5.921 39.349 9.731 -99.200 -91.000 TYR 52 0.840 -0.696 31.501 22.789 -99.200 -91.000 PHE 57 1.000 -5.332 34.193 20.608 -99.200 -91.000 TRP 62 1.040 5.346 24.325 22.363 -99.200 -91.000 TRP6 62 1.020 3.096 23.675 22.052 -99.200 -91.000 TYR 64 0.840 8.088 27.374 17.198 -99.200 -91.000 TRP 70 1.040 10.952 17.977 14.737 -99.200 -91.000 TRP6 70 1.020 8.831 17.014 14.313 -99.200 -91.000 TYR 85 0.840 2.662 39.506 19.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9hG1 LYS 2 HA -0.07 -0.04 0.10 -0.75 4.32 3.56 3i9hG1 LYS 2 HB2 -0.34 -0.11 0.13 -0.04 1.87 1.51 3i9hG1 LYS 2 HB3 -0.15 -0.02 0.06 -0.04 1.79 1.64 3i9hG1 LYS 2 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.38 3i9hG1 LYS 2 HG3 -0.44 0.02 -0.14 -0.04 1.46 0.86 3i9hG1 LYS 2 HD2 -0.44 -0.05 0.01 -0.04 1.69 1.17 3i9hG1 LYS 2 HD3 -0.16 -0.01 0.02 -0.04 1.68 1.49 3i9hG1 LYS 2 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 3i9hG1 LYS 2 HE3 -0.26 0.05 -0.06 -0.04 2.99 2.68 3i9hG1 ALA 3 H -0.32 0.21 0.11 -0.55 8.40 7.86 3i9hG1 ALA 3 HA -0.03 0.06 0.37 -0.75 4.34 3.99 3i9hG1 ALA 3 HB3 0.05 0.09 -0.20 -0.04 1.41 1.30 3i9hG1 VAL 4 H 0.13 0.59 0.26 -0.55 8.24 8.66 3i9hG1 VAL 4 HA -0.20 0.27 0.88 -0.75 4.13 4.32 3i9hG1 VAL 4 HB 0.02 0.02 0.10 -0.04 2.12 2.21 3i9hG1 VAL 4 HG13 -0.65 0.01 -0.21 -0.04 0.97 0.08 3i9hG1 VAL 4 HG23 0.32 -0.02 -0.07 -0.04 0.95 1.14 3i9hG1 THR 5 H -0.24 0.40 0.28 -0.55 8.28 8.17 3i9hG1 THR 5 HA -0.19 0.31 1.11 -0.75 4.39 4.86 3i9hG1 THR 5 HB -0.08 -0.11 0.09 -0.04 4.32 4.18 3i9hG1 THR 5 HG23 -0.63 0.01 -0.30 -0.04 1.22 0.25 3i9hG1 PHE 6 H 0.08 0.71 0.32 -0.55 8.34 8.89 3i9hG1 PHE 6 HA 0.07 0.13 0.96 -0.75 4.62 5.02 3i9hG1 PHE 6 HB2 0.23 0.02 0.09 -0.04 3.15 3.46 3i9hG1 PHE 6 HB3 0.21 -0.01 0.01 -0.04 3.06 3.22 3i9hG1 PHE 6 HD2 0.03 0.08 -0.08 -0.04 7.28 7.27 3i9hG1 PHE 6 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.21 3i9hG1 PHE 6 HZ 0.11 -0.01 -0.20 -0.04 7.32 7.18 3i9hG1 TYR 7 H 0.25 0.77 0.42 -0.55 8.29 9.18 3i9hG1 TYR 7 HA 0.07 0.30 1.13 -0.75 4.56 5.30 3i9hG1 TYR 7 HB2 -0.03 -0.09 0.01 -0.04 3.06 2.90 3i9hG1 TYR 7 HB3 -0.03 0.21 -0.14 -0.04 2.98 2.98 3i9hG1 TYR 7 HD2 0.10 0.14 -0.34 -0.04 7.15 7.00 3i9hG1 TYR 7 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 3i9hG1 GLU 8 H -0.13 0.72 0.23 -0.55 8.60 8.87 3i9hG1 GLU 8 HA -2.04 0.11 0.45 -0.75 4.29 2.06 3i9hG1 GLU 8 HB2 0.13 0.01 0.19 -0.04 2.09 2.38 3i9hG1 GLU 8 HB3 -0.04 -0.13 0.34 -0.04 1.99 2.12 3i9hG1 GLU 8 HG2 -0.18 -0.01 -0.22 -0.04 2.34 1.89 3i9hG1 GLU 8 HG3 -0.37 0.08 0.04 -0.04 2.34 2.05 3i9hG1 ASP 9 H -0.10 0.52 0.07 -0.55 8.40 8.35 3i9hG1 ASP 9 HA -0.12 0.19 0.79 -0.75 4.63 4.74 3i9hG1 ASP 9 HB2 -0.05 -0.03 -0.17 -0.04 2.71 2.42 3i9hG1 ASP 9 HB3 -0.06 -0.09 0.09 -0.04 2.70 2.60 3i9hG1 ILE 10 H -0.05 0.07 0.11 -0.55 8.25 7.83 3i9hG1 ILE 10 HA -0.01 0.18 0.44 -0.75 4.18 4.03 3i9hG1 ILE 10 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 3i9hG1 ILE 10 HG12 -0.14 -0.00 -0.00 -0.04 1.49 1.31 3i9hG1 ILE 10 HG13 0.11 0.23 0.22 -0.04 1.21 1.72 3i9hG1 ILE 10 HG23 -0.14 -0.00 -0.06 -0.04 0.93 0.68 3i9hG1 ILE 10 HD13 -0.49 -0.02 -0.00 -0.04 0.88 0.33 3i9hG1 ASN 11 H -0.25 0.56 0.28 -0.55 8.53 8.58 3i9hG1 ASN 11 HA -0.60 -0.04 0.38 -0.75 4.76 3.74 3i9hG1 ASN 11 HB2 -0.15 0.10 -0.16 -0.04 2.88 2.64 3i9hG1 ASN 11 HB3 -0.15 0.01 0.16 -0.04 2.79 2.78 3i9hG1 ASN 11 HD21 -0.13 -0.01 -0.05 -0.04 7.03 6.80 3i9hG1 ASN 11 HD22 -0.12 0.03 -0.11 -0.04 7.74 7.50 3i9hG1 TYR 12 H -0.67 0.09 -0.21 -0.55 8.29 6.95 3i9hG1 TYR 12 HA -0.77 0.03 0.14 -0.75 4.56 3.21 3i9hG1 TYR 12 HB2 -0.45 0.11 -0.00 -0.04 3.06 2.67 3i9hG1 TYR 12 HB3 -1.66 -0.00 0.01 -0.04 2.98 1.28 3i9hG1 TYR 12 HD2 -0.42 0.08 -0.26 -0.04 7.15 6.51 3i9hG1 TYR 12 HE2 -0.10 0.06 -0.25 -0.04 6.85 6.52 3i9hG1 GLY 13 H -0.09 0.29 -0.49 -0.55 8.43 7.59 3i9hG1 GLY 13 HA2 0.04 0.20 0.83 -0.51 4.01 4.57 3i9hG1 GLY 13 HA3 -0.02 -0.01 0.19 -0.51 4.01 3.67 3i9hG1 GLY 14 H 0.06 0.10 0.13 -0.55 8.43 8.17 3i9hG1 GLY 14 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 3i9hG1 GLY 14 HA3 0.06 -0.01 0.55 -0.51 4.01 4.10 3i9hG1 ALA 15 H 0.20 0.06 0.21 -0.55 8.40 8.33 3i9hG1 ALA 15 HA 0.17 0.06 0.48 -0.75 4.34 4.30 3i9hG1 ALA 15 HB3 0.35 0.02 0.13 -0.04 1.41 1.87 3i9hG1 SER 16 H 0.14 0.20 0.24 -0.55 8.46 8.50 3i9hG1 SER 16 HA 0.22 0.31 0.95 -0.75 4.49 5.22 3i9hG1 SER 16 HB2 -0.54 -0.01 -0.09 -0.04 3.95 3.26 3i9hG1 SER 16 HB3 -0.02 0.07 -0.27 -0.04 3.93 3.66 3i9hG1 VAL 17 H 0.09 0.56 0.28 -0.55 8.24 8.62 3i9hG1 VAL 17 HA 0.00 0.13 0.85 -0.75 4.13 4.35 3i9hG1 VAL 17 HB 0.06 -0.09 -0.01 -0.04 2.12 2.05 3i9hG1 VAL 17 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.77 3i9hG1 VAL 17 HG23 -0.09 -0.00 -0.29 -0.04 0.95 0.52 3i9hG1 SER 18 H -0.00 0.19 0.15 -0.55 8.46 8.25 3i9hG1 SER 18 HA -0.01 0.32 1.15 -0.75 4.49 5.20 3i9hG1 SER 18 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 3i9hG1 SER 18 HB3 -0.01 0.03 -0.15 -0.04 3.93 3.76 3i9hG1 LEU 19 H 0.08 0.66 0.33 -0.55 8.37 8.90 3i9hG1 LEU 19 HA 0.04 0.15 0.97 -0.75 4.35 4.76 3i9hG1 LEU 19 HB2 0.16 -0.04 -0.01 -0.04 1.64 1.71 3i9hG1 LEU 19 HB3 -0.24 0.09 -0.02 -0.04 1.64 1.43 3i9hG1 LEU 19 HG -0.01 -0.02 -0.41 -0.04 1.64 1.16 3i9hG1 LEU 19 HD13 -0.70 -0.02 -0.14 -0.04 0.93 0.03 3i9hG1 LEU 19 HD23 -0.19 0.04 -0.03 -0.04 0.89 0.68 3i9hG1 GLN 20 H 0.17 0.10 0.13 -0.55 8.47 8.32 3i9hG1 GLN 20 HA 0.32 0.14 0.67 -0.75 4.36 4.73 3i9hG1 GLN 20 HB2 0.17 -0.03 0.10 -0.04 2.15 2.34 3i9hG1 GLN 20 HB3 0.14 0.06 0.15 -0.04 2.02 2.32 3i9hG1 GLN 20 HG2 0.13 -0.06 -0.01 -0.04 2.40 2.41 3i9hG1 GLN 20 HG3 0.11 -0.03 0.04 -0.04 2.39 2.47 3i9hG1 GLN 20 HE21 0.16 0.71 0.10 -0.04 6.97 7.89 3i9hG1 GLN 20 HE22 0.12 -0.16 -0.17 -0.04 7.69 7.44 3i9hG1 PRO 21 HA -0.03 0.02 0.33 -0.51 4.44 4.25 3i9hG1 PRO 21 HB2 -0.16 -0.02 0.05 -0.04 2.28 2.11 3i9hG1 PRO 21 HB3 -0.30 -0.01 0.09 -0.04 2.02 1.77 3i9hG1 PRO 21 HG2 -0.46 0.03 0.05 -0.04 2.03 1.60 3i9hG1 PRO 21 HG3 -1.06 0.03 -0.08 -0.04 2.03 0.88 3i9hG1 PRO 21 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 3i9hG1 PRO 21 HD3 0.18 0.17 0.18 -0.04 3.65 4.14 3i9hG1 GLY 22 H -0.09 0.45 0.46 -0.55 8.43 8.71 3i9hG1 GLY 22 HA2 -0.24 -0.01 0.36 -0.51 4.01 3.61 3i9hG1 GLY 22 HA3 -0.32 0.16 0.61 -0.51 4.01 3.95 3i9hG1 ASN 23 H -0.45 0.22 0.14 -0.55 8.53 7.89 3i9hG1 ASN 23 HA -0.13 0.24 1.08 -0.75 4.76 5.19 3i9hG1 ASN 23 HB2 -0.26 -0.02 0.20 -0.04 2.88 2.76 3i9hG1 ASN 23 HB3 -0.81 0.01 0.03 -0.04 2.79 1.97 3i9hG1 ASN 23 HD21 -0.25 0.02 -0.03 -0.04 7.03 6.72 3i9hG1 ASN 23 HD22 -0.26 -0.00 0.01 -0.04 7.74 7.45 3i9hG1 TYR 24 H 0.42 0.76 0.27 -0.55 8.29 9.19 3i9hG1 TYR 24 HA 0.12 0.10 1.00 -0.75 4.56 5.03 3i9hG1 TYR 24 HB2 0.07 0.01 0.09 -0.04 3.06 3.18 3i9hG1 TYR 24 HB3 0.03 0.01 -0.08 -0.04 2.98 2.89 3i9hG1 TYR 24 HD2 0.07 0.07 -0.14 -0.04 7.15 7.10 3i9hG1 TYR 24 HE2 0.05 0.06 -0.15 -0.04 6.85 6.77 3i9hG1 THR 25 H 0.09 0.14 0.23 -0.55 8.28 8.19 3i9hG1 THR 25 HA -0.27 0.07 0.70 -0.75 4.39 4.13 3i9hG1 THR 25 HB -0.13 -0.08 0.26 -0.04 4.32 4.32 3i9hG1 THR 25 HG23 -0.12 0.05 0.08 -0.04 1.22 1.19 3i9hG1 LEU 26 H -0.11 0.03 0.29 -0.55 8.37 8.04 3i9hG1 LEU 26 HA -0.04 0.31 0.49 -0.75 4.35 4.35 3i9hG1 LEU 26 HB2 -0.05 0.06 0.25 -0.04 1.64 1.86 3i9hG1 LEU 26 HB3 -0.05 -0.12 0.19 -0.04 1.64 1.62 3i9hG1 LEU 26 HG -0.02 -0.02 0.06 -0.04 1.64 1.62 3i9hG1 LEU 26 HD13 -0.03 -0.02 -0.23 -0.04 0.93 0.61 3i9hG1 LEU 26 HD23 -0.02 -0.00 0.11 -0.04 0.89 0.95 3i9hG1 SER 27 H -0.04 0.04 -0.05 -0.55 8.46 7.87 3i9hG1 SER 27 HA -0.03 0.14 0.44 -0.75 4.49 4.29 3i9hG1 SER 27 HB2 -0.02 0.08 0.05 -0.04 3.95 4.02 3i9hG1 SER 27 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 3i9hG1 GLN 28 H 0.01 0.00 -0.29 -0.55 8.47 7.64 3i9hG1 GLN 28 HA 0.03 0.10 0.45 -0.75 4.36 4.19 3i9hG1 GLN 28 HB2 0.13 0.01 0.13 -0.04 2.15 2.37 3i9hG1 GLN 28 HB3 0.15 0.08 0.06 -0.04 2.02 2.27 3i9hG1 GLN 28 HG2 0.03 0.08 0.03 -0.04 2.40 2.50 3i9hG1 GLN 28 HG3 0.02 -0.15 0.07 -0.04 2.39 2.29 3i9hG1 GLN 28 HE21 -0.01 0.06 0.08 -0.04 6.97 7.06 3i9hG1 GLN 28 HE22 0.00 0.01 0.04 -0.04 7.69 7.71 3i9hG1 LEU 29 H 0.01 0.53 -0.19 -0.55 8.37 8.18 3i9hG1 LEU 29 HA -0.09 0.02 0.34 -0.75 4.35 3.87 3i9hG1 LEU 29 HB2 -0.05 0.09 0.07 -0.04 1.64 1.70 3i9hG1 LEU 29 HB3 -0.13 0.12 -0.13 -0.04 1.64 1.46 3i9hG1 LEU 29 HG 0.03 0.00 -0.24 -0.04 1.64 1.39 3i9hG1 LEU 29 HD13 -0.04 0.02 -0.43 -0.04 0.93 0.44 3i9hG1 LEU 29 HD23 -0.24 -0.01 -0.14 -0.04 0.89 0.45 3i9hG1 ASN 30 H -0.06 0.42 -0.21 -0.55 8.53 8.13 3i9hG1 ASN 30 HA -0.14 0.16 0.25 -0.75 4.76 4.28 3i9hG1 ASN 30 HB2 -0.05 0.06 0.16 -0.04 2.88 3.01 3i9hG1 ASN 30 HB3 -0.07 -0.06 -0.03 -0.04 2.79 2.58 3i9hG1 ASN 30 HD21 -0.07 -0.17 -0.02 -0.04 7.03 6.72 3i9hG1 ASN 30 HD22 -0.12 0.41 -0.04 -0.04 7.74 7.95 3i9hG1 THR 31 H -0.04 0.41 -0.24 -0.55 8.28 7.87 3i9hG1 THR 31 HA -0.04 0.02 0.43 -0.75 4.39 4.04 3i9hG1 THR 31 HB -0.00 0.11 0.15 -0.04 4.32 4.54 3i9hG1 THR 31 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.11 3i9hG1 ALA 32 H -0.06 0.36 -0.43 -0.55 8.40 7.72 3i9hG1 ALA 32 HA -0.04 0.07 0.57 -0.75 4.34 4.19 3i9hG1 ALA 32 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.37 3i9hG1 LYS 33 H -0.11 0.36 -0.82 -0.55 8.42 7.30 3i9hG1 LYS 33 HA -0.17 0.05 0.22 -0.75 4.32 3.67 3i9hG1 LYS 33 HB2 -0.11 0.26 -0.20 -0.04 1.87 1.78 3i9hG1 LYS 33 HB3 -0.16 -0.08 0.20 -0.04 1.79 1.71 3i9hG1 LYS 33 HG2 -0.06 -0.06 -0.03 -0.04 1.46 1.27 3i9hG1 LYS 33 HG3 -0.09 -0.05 0.01 -0.04 1.46 1.30 3i9hG1 LYS 33 HD2 -0.07 0.13 -0.12 -0.04 1.69 1.59 3i9hG1 LYS 33 HD3 -0.06 0.00 -0.22 -0.04 1.68 1.37 3i9hG1 LYS 33 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.84 3i9hG1 LYS 33 HE3 -0.05 -0.05 -0.00 -0.04 2.99 2.85 3i9hG1 ILE 34 H -0.25 0.64 -0.19 -0.55 8.25 7.90 3i9hG1 ILE 34 HA -1.00 0.17 0.79 -0.75 4.18 3.39 3i9hG1 ILE 34 HB -0.26 -0.04 -0.03 -0.04 1.89 1.51 3i9hG1 ILE 34 HG12 -0.34 0.02 -0.20 -0.04 1.49 0.93 3i9hG1 ILE 34 HG13 -0.23 0.11 -0.33 -0.04 1.21 0.72 3i9hG1 ILE 34 HG23 -0.28 0.01 -0.24 -0.04 0.93 0.38 3i9hG1 ILE 34 HD13 -0.19 -0.04 -0.14 -0.04 0.88 0.47 3i9hG1 PRO 35 HA -0.20 0.01 0.39 -0.51 4.44 4.13 3i9hG1 PRO 35 HB2 -0.18 0.09 -0.12 -0.04 2.28 2.04 3i9hG1 PRO 35 HB3 -0.13 -0.03 0.04 -0.04 2.02 1.87 3i9hG1 PRO 35 HG2 -0.51 0.01 -0.01 -0.04 2.03 1.47 3i9hG1 PRO 35 HG3 -0.36 0.01 -0.10 -0.04 2.03 1.55 3i9hG1 PRO 35 HD2 -2.55 0.04 0.07 -0.04 3.68 1.19 3i9hG1 PRO 35 HD3 -1.02 0.51 0.03 -0.04 3.65 3.13 3i9hG1 ASN 36 H -0.03 0.04 0.08 -0.55 8.53 8.07 3i9hG1 ASN 36 HA 0.03 0.17 0.49 -0.75 4.76 4.70 3i9hG1 ASN 36 HB2 -0.00 -0.06 0.11 -0.04 2.88 2.89 3i9hG1 ASN 36 HB3 0.03 0.02 -0.01 -0.04 2.79 2.78 3i9hG1 ASN 36 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 3i9hG1 ASN 36 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 3i9hG1 ASP 37 H 0.09 0.34 -0.03 -0.55 8.40 8.26 3i9hG1 ASP 37 HA 0.09 -0.19 -0.20 -0.75 4.63 3.57 3i9hG1 ASP 37 HB2 0.08 0.01 -0.07 -0.04 2.71 2.70 3i9hG1 ASP 37 HB3 0.06 0.40 0.11 -0.04 2.70 3.23 3i9hG1 TRP 38 H 0.26 -0.15 -0.07 -0.55 7.97 7.46 3i9hG1 TRP 38 HA 0.01 0.16 0.79 -0.75 4.62 4.82 3i9hG1 TRP 38 HB2 -0.00 0.12 -0.41 -0.04 3.23 2.90 3i9hG1 TRP 38 HB3 -0.02 0.19 -0.33 -0.04 3.23 3.04 3i9hG1 TRP 38 HD1 0.01 -0.01 0.00 -0.04 7.22 7.19 3i9hG1 TRP 38 HE1 0.02 -0.10 0.02 -0.04 10.20 10.11 3i9hG1 TRP 38 HE3 -0.03 -0.04 -0.25 -0.04 7.59 7.24 3i9hG1 TRP 38 HZ2 0.02 -0.09 -0.18 -0.04 7.44 7.15 3i9hG1 TRP 38 HZ3 0.03 -0.07 -0.27 -0.04 7.13 6.78 3i9hG1 TRP 38 HH2 0.01 0.09 -0.24 -0.04 7.19 7.01 3i9hG1 MET 39 H 0.25 -0.10 0.11 -0.55 8.47 8.18 3i9hG1 MET 39 HA -0.50 0.30 0.49 -0.75 4.52 4.04 3i9hG1 MET 39 HB2 0.28 0.04 0.04 -0.04 2.15 2.47 3i9hG1 MET 39 HB3 0.06 -0.11 0.08 -0.04 2.03 2.01 3i9hG1 MET 39 HG2 0.14 0.09 0.04 -0.04 2.63 2.87 3i9hG1 MET 39 HG3 0.39 -0.02 -0.09 -0.04 2.56 2.80 3i9hG1 MET 39 HE3 -0.00 -0.00 -0.18 -0.04 2.10 1.87 3i9hG1 THR 40 H -0.28 0.53 0.36 -0.55 8.28 8.34 3i9hG1 THR 40 HA -0.25 0.01 0.93 -0.75 4.39 4.33 3i9hG1 THR 40 HB -0.14 0.26 -0.17 -0.04 4.32 4.24 3i9hG1 THR 40 HG23 0.21 -0.07 -0.11 -0.04 1.22 1.21 3i9hG1 SER 41 H -0.08 0.37 0.26 -0.55 8.46 8.47 3i9hG1 SER 41 HA -0.13 0.14 0.67 -0.75 4.49 4.41 3i9hG1 SER 41 HB2 -0.33 0.07 0.21 -0.04 3.95 3.86 3i9hG1 SER 41 HB3 -0.18 0.16 -0.09 -0.04 3.93 3.78 3i9hG1 LEU 42 H 0.06 0.51 0.29 -0.55 8.37 8.69 3i9hG1 LEU 42 HA 0.30 0.31 0.86 -0.75 4.35 5.07 3i9hG1 LEU 42 HB2 -0.30 0.09 -0.06 -0.04 1.64 1.33 3i9hG1 LEU 42 HB3 0.01 -0.02 -0.22 -0.04 1.64 1.36 3i9hG1 LEU 42 HG -0.09 -0.04 -0.31 -0.04 1.64 1.16 3i9hG1 LEU 42 HD13 -0.05 0.00 -0.20 -0.04 0.93 0.64 3i9hG1 LEU 42 HD23 -0.48 -0.00 -0.10 -0.04 0.89 0.27 3i9hG1 LYS 43 H 0.05 0.61 0.31 -0.55 8.42 8.83 3i9hG1 LYS 43 HA -0.06 -0.01 0.88 -0.75 4.32 4.38 3i9hG1 LYS 43 HB2 -0.04 0.00 0.16 -0.04 1.87 1.96 3i9hG1 LYS 43 HB3 -0.16 0.04 -0.02 -0.04 1.79 1.60 3i9hG1 LYS 43 HG2 -0.63 -0.04 -0.05 -0.04 1.46 0.70 3i9hG1 LYS 43 HG3 -0.41 0.01 -0.16 -0.04 1.46 0.86 3i9hG1 LYS 43 HD2 -0.15 0.03 -0.06 -0.04 1.69 1.48 3i9hG1 LYS 43 HD3 -0.28 0.00 -0.04 -0.04 1.68 1.32 3i9hG1 LYS 43 HE2 -0.97 -0.04 -0.07 -0.04 2.99 1.86 3i9hG1 LYS 43 HE3 -1.23 0.03 -0.10 -0.04 2.99 1.65 3i9hG1 VAL 44 H -0.06 0.09 -0.11 -0.55 8.24 7.62 3i9hG1 VAL 44 HA -0.11 0.25 0.88 -0.75 4.13 4.40 3i9hG1 VAL 44 HB 0.05 -0.16 -0.33 -0.04 2.12 1.64 3i9hG1 VAL 44 HG13 0.17 0.10 -0.37 -0.04 0.97 0.82 3i9hG1 VAL 44 HG23 0.06 -0.00 -0.44 -0.04 0.95 0.52 3i9hG1 PRO 45 HA -0.36 -0.00 0.41 -0.51 4.44 3.98 3i9hG1 PRO 45 HB2 -2.45 0.03 -0.12 -0.04 2.28 -0.29 3i9hG1 PRO 45 HB3 -0.95 0.04 0.02 -0.04 2.02 1.08 3i9hG1 PRO 45 HG2 -1.92 -0.01 -0.20 -0.04 2.03 -0.14 3i9hG1 PRO 45 HG3 -0.70 0.08 -0.01 -0.04 2.03 1.36 3i9hG1 PRO 45 HD2 -0.41 0.06 -0.02 -0.04 3.68 3.26 3i9hG1 PRO 45 HD3 -0.36 0.26 0.03 -0.04 3.65 3.53 3i9hG1 SER 46 H -0.17 0.07 0.16 -0.55 8.46 7.98 3i9hG1 SER 46 HA 0.01 0.08 0.47 -0.75 4.49 4.31 3i9hG1 SER 46 HB2 0.00 0.01 0.14 -0.04 3.95 4.05 3i9hG1 SER 46 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 3i9hG1 GLY 47 H 0.11 0.20 0.23 -0.55 8.43 8.42 3i9hG1 GLY 47 HA2 0.13 -0.05 0.34 -0.51 4.01 3.92 3i9hG1 GLY 47 HA3 0.20 0.11 0.56 -0.51 4.01 4.37 3i9hG1 TRP 48 H 0.38 0.39 -0.30 -0.55 7.97 7.89 3i9hG1 TRP 48 HA 0.08 0.11 0.61 -0.75 4.62 4.66 3i9hG1 TRP 48 HB2 0.05 0.15 -0.08 -0.04 3.23 3.30 3i9hG1 TRP 48 HB3 0.08 -0.04 0.00 -0.04 3.23 3.23 3i9hG1 TRP 48 HD1 0.04 0.03 -0.60 -0.04 7.22 6.65 3i9hG1 TRP 48 HE1 0.03 0.01 -0.09 -0.04 10.20 10.11 3i9hG1 TRP 48 HE3 0.05 -0.01 -0.16 -0.04 7.59 7.43 3i9hG1 TRP 48 HZ2 0.03 0.04 -0.10 -0.04 7.44 7.36 3i9hG1 TRP 48 HZ3 0.04 0.00 -0.06 -0.04 7.13 7.07 3i9hG1 TRP 48 HH2 0.03 0.14 -0.09 -0.04 7.19 7.23 3i9hG1 THR 49 H 0.26 0.52 0.32 -0.55 8.28 8.83 3i9hG1 THR 49 HA 0.19 0.23 0.89 -0.75 4.39 4.96 3i9hG1 THR 49 HB 0.08 -0.08 -0.05 -0.04 4.32 4.23 3i9hG1 THR 49 HG23 0.05 0.05 -0.26 -0.04 1.22 1.02 3i9hG1 VAL 50 H 0.24 0.62 0.29 -0.55 8.24 8.84 3i9hG1 VAL 50 HA 0.32 0.29 1.19 -0.75 4.13 5.18 3i9hG1 VAL 50 HB 0.34 -0.06 0.13 -0.04 2.12 2.49 3i9hG1 VAL 50 HG13 0.42 -0.00 -0.21 -0.04 0.97 1.13 3i9hG1 VAL 50 HG23 0.25 0.01 -0.22 -0.04 0.95 0.94 3i9hG1 ASP 51 H 0.31 0.65 0.29 -0.55 8.40 9.11 3i9hG1 ASP 51 HA 0.09 0.21 0.91 -0.75 4.63 5.09 3i9hG1 ASP 51 HB2 0.29 -0.06 0.20 -0.04 2.71 3.10 3i9hG1 ASP 51 HB3 -0.24 0.02 -0.06 -0.04 2.70 2.37 3i9hG1 VAL 52 H 0.23 0.85 0.33 -0.55 8.24 9.11 3i9hG1 VAL 52 HA 0.31 0.09 0.84 -0.75 4.13 4.62 3i9hG1 VAL 52 HB 0.61 -0.03 0.16 -0.04 2.12 2.82 3i9hG1 VAL 52 HG13 0.34 0.01 -0.14 -0.04 0.97 1.13 3i9hG1 VAL 52 HG23 0.39 0.01 -0.11 -0.04 0.95 1.20 3i9hG1 TYR 53 H 0.41 0.62 0.38 -0.55 8.29 9.15 3i9hG1 TYR 53 HA 0.04 0.32 1.08 -0.75 4.56 5.24 3i9hG1 TYR 53 HB2 0.12 -0.10 0.08 -0.04 3.06 3.12 3i9hG1 TYR 53 HB3 0.05 0.23 -0.03 -0.04 2.98 3.19 3i9hG1 TYR 53 HD2 0.17 0.08 -0.37 -0.04 7.15 6.99 3i9hG1 TYR 53 HE2 0.13 -0.01 -0.11 -0.04 6.85 6.82 3i9hG1 GLU 54 H -0.04 0.74 0.23 -0.55 8.60 8.98 3i9hG1 GLU 54 HA 0.46 0.21 0.48 -0.75 4.29 4.69 3i9hG1 GLU 54 HB2 -0.01 0.02 0.19 -0.04 2.09 2.26 3i9hG1 GLU 54 HB3 -0.02 -0.25 0.31 -0.04 1.99 1.99 3i9hG1 GLU 54 HG2 0.12 -0.00 -0.18 -0.04 2.34 2.24 3i9hG1 GLU 54 HG3 0.28 0.10 0.11 -0.04 2.34 2.78 3i9hG1 ASN 55 H 0.11 0.50 0.03 -0.55 8.53 8.62 3i9hG1 ASN 55 HA 0.06 0.26 1.02 -0.75 4.76 5.35 3i9hG1 ASN 55 HB2 0.01 -0.00 -0.26 -0.04 2.88 2.59 3i9hG1 ASN 55 HB3 0.00 -0.10 0.09 -0.04 2.79 2.74 3i9hG1 ASN 55 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 3i9hG1 ASN 55 HD22 0.02 -0.04 -0.14 -0.04 7.74 7.53 3i9hG1 ASP 56 H -0.03 0.12 0.11 -0.55 8.40 8.05 3i9hG1 ASP 56 HA -0.14 0.08 0.35 -0.75 4.63 4.17 3i9hG1 ASP 56 HB2 -0.06 0.07 0.15 -0.04 2.71 2.84 3i9hG1 ASP 56 HB3 -0.09 0.06 0.05 -0.04 2.70 2.68 3i9hG1 ASN 57 H -0.46 0.02 0.20 -0.55 8.53 7.74 3i9hG1 ASN 57 HA -0.94 -0.00 0.31 -0.75 4.76 3.37 3i9hG1 ASN 57 HB2 -0.16 0.19 -0.16 -0.04 2.88 2.71 3i9hG1 ASN 57 HB3 -0.14 0.05 0.15 -0.04 2.79 2.80 3i9hG1 ASN 57 HD21 -0.09 0.00 -0.04 -0.04 7.03 6.86 3i9hG1 ASN 57 HD22 -0.10 0.08 -0.19 -0.04 7.74 7.49 3i9hG1 PHE 58 H -0.79 0.05 -0.20 -0.55 8.34 6.84 3i9hG1 PHE 58 HA -1.15 0.04 0.17 -0.75 4.62 2.92 3i9hG1 PHE 58 HB2 -0.42 0.14 0.04 -0.04 3.15 2.88 3i9hG1 PHE 58 HB3 -1.20 0.00 0.02 -0.04 3.06 1.85 3i9hG1 PHE 58 HD2 -0.18 0.11 -0.25 -0.04 7.28 6.92 3i9hG1 PHE 58 HE2 -0.03 0.07 -0.17 -0.04 7.38 7.22 3i9hG1 PHE 58 HZ -0.07 0.06 -0.47 -0.04 7.32 6.80 3i9hG1 THR 59 H -0.11 0.22 -0.36 -0.55 8.28 7.47 3i9hG1 THR 59 HA 0.03 0.21 0.77 -0.75 4.39 4.65 3i9hG1 THR 59 HB -0.00 -0.13 0.08 -0.04 4.32 4.22 3i9hG1 THR 59 HG23 -0.04 0.06 -0.21 -0.04 1.22 0.98 3i9hG1 GLY 60 H 0.02 0.11 0.10 -0.55 8.43 8.11 3i9hG1 GLY 60 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 3i9hG1 GLY 60 HA3 0.02 0.05 0.65 -0.51 4.01 4.21 3i9hG1 THR 61 H -0.15 0.11 0.18 -0.55 8.28 7.87 3i9hG1 THR 61 HA -0.32 0.05 0.44 -0.75 4.39 3.81 3i9hG1 THR 61 HB -0.70 0.01 0.11 -0.04 4.32 3.70 3i9hG1 THR 61 HG23 -1.09 0.01 -0.16 -0.04 1.22 -0.06 3i9hG1 LYS 62 H -0.51 0.15 0.17 -0.55 8.42 7.67 3i9hG1 LYS 62 HA -0.59 0.40 1.04 -0.75 4.32 4.42 3i9hG1 LYS 62 HB2 -0.31 0.06 -0.13 -0.04 1.87 1.45 3i9hG1 LYS 62 HB3 -0.28 -0.06 0.08 -0.04 1.79 1.49 3i9hG1 LYS 62 HG2 -0.50 0.08 -0.25 -0.04 1.46 0.75 3i9hG1 LYS 62 HG3 -1.40 -0.01 -0.22 -0.04 1.46 -0.21 3i9hG1 LYS 62 HD2 -0.18 -0.04 -0.20 -0.04 1.69 1.23 3i9hG1 LYS 62 HD3 -0.16 -0.04 -0.15 -0.04 1.68 1.29 3i9hG1 LYS 62 HE2 0.09 0.01 -0.09 -0.04 2.99 2.97 3i9hG1 LYS 62 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 3i9hG1 TRP 63 H 0.01 0.72 0.29 -0.55 7.97 8.45 3i9hG1 TRP 63 HA -0.16 0.11 0.89 -0.75 4.62 4.71 3i9hG1 TRP 63 HB2 0.14 -0.01 0.10 -0.04 3.23 3.42 3i9hG1 TRP 63 HB3 -0.19 0.04 0.00 -0.04 3.23 3.04 3i9hG1 TRP 63 HD1 -0.07 0.01 -0.04 -0.04 7.22 7.08 3i9hG1 TRP 63 HE1 -0.02 -0.04 -0.18 -0.04 10.20 9.92 3i9hG1 TRP 63 HE3 0.06 0.03 -0.17 -0.04 7.59 7.46 3i9hG1 TRP 63 HZ2 0.00 0.04 -0.15 -0.04 7.44 7.29 3i9hG1 TRP 63 HZ3 0.05 0.05 -0.37 -0.04 7.13 6.82 3i9hG1 TRP 63 HH2 0.02 0.03 -0.01 -0.04 7.19 7.20 3i9hG1 THR 64 H -0.16 0.17 0.18 -0.55 8.28 7.92 3i9hG1 THR 64 HA 0.01 0.37 1.12 -0.75 4.39 5.13 3i9hG1 THR 64 HB -0.09 -0.02 0.08 -0.04 4.32 4.24 3i9hG1 THR 64 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 3i9hG1 TYR 65 H 0.21 0.62 0.36 -0.55 8.29 8.93 3i9hG1 TYR 65 HA 0.07 0.14 0.95 -0.75 4.56 4.97 3i9hG1 TYR 65 HB2 0.11 -0.01 0.06 -0.04 3.06 3.17 3i9hG1 TYR 65 HB3 0.07 0.06 0.04 -0.04 2.98 3.11 3i9hG1 TYR 65 HD2 0.09 0.07 -0.05 -0.04 7.15 7.22 3i9hG1 TYR 65 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 3i9hG1 THR 66 H 0.13 0.16 0.13 -0.55 8.28 8.16 3i9hG1 THR 66 HA 0.16 0.33 0.95 -0.75 4.39 5.07 3i9hG1 THR 66 HB 0.09 0.01 0.22 -0.04 4.32 4.60 3i9hG1 THR 66 HG23 0.07 0.01 -0.12 -0.04 1.22 1.14 3i9hG1 SER 67 H 0.15 0.22 0.04 -0.55 8.46 8.33 3i9hG1 SER 67 HA 0.04 0.21 0.43 -0.75 4.49 4.41 3i9hG1 SER 67 HB2 0.04 -0.05 0.17 -0.04 3.95 4.06 3i9hG1 SER 67 HB3 0.05 0.16 -0.09 -0.04 3.93 4.01 3i9hG1 ASP 68 H 0.01 0.15 0.19 -0.55 8.40 8.20 3i9hG1 ASP 68 HA 0.03 0.02 0.61 -0.75 4.63 4.54 3i9hG1 ASP 68 HB2 0.03 -0.00 0.15 -0.04 2.71 2.84 3i9hG1 ASP 68 HB3 0.06 0.03 0.02 -0.04 2.70 2.77 3i9hG1 THR 69 H 0.19 0.75 0.35 -0.55 8.28 9.03 3i9hG1 THR 69 HA 0.09 0.19 0.93 -0.75 4.39 4.84 3i9hG1 THR 69 HB -0.11 -0.10 0.19 -0.04 4.32 4.25 3i9hG1 THR 69 HG23 0.02 -0.04 -0.16 -0.04 1.22 1.00 3i9hG1 PRO 70 HA -0.94 0.01 0.55 -0.51 4.44 3.56 3i9hG1 PRO 70 HB2 -0.22 -0.02 0.08 -0.04 2.28 2.08 3i9hG1 PRO 70 HB3 -0.33 0.06 0.09 -0.04 2.02 1.80 3i9hG1 PRO 70 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 3i9hG1 PRO 70 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 3i9hG1 PRO 70 HD2 0.06 0.18 0.23 -0.04 3.68 4.11 3i9hG1 PRO 70 HD3 0.11 0.15 -0.00 -0.04 3.65 3.88 3i9hG1 TRP 71 H 0.06 0.24 -0.16 -0.55 7.97 7.56 3i9hG1 TRP 71 HA -0.17 0.21 0.77 -0.75 4.62 4.68 3i9hG1 TRP 71 HB2 -0.13 0.03 -0.06 -0.04 3.23 3.02 3i9hG1 TRP 71 HB3 -0.09 0.01 0.07 -0.04 3.23 3.17 3i9hG1 TRP 71 HD1 -0.05 0.05 -0.06 -0.04 7.22 7.13 3i9hG1 TRP 71 HE1 -0.05 -0.04 0.02 -0.04 10.20 10.09 3i9hG1 TRP 71 HE3 -0.14 0.09 0.13 -0.04 7.59 7.63 3i9hG1 TRP 71 HZ2 -0.07 -0.03 -0.12 -0.04 7.44 7.18 3i9hG1 TRP 71 HZ3 -0.12 0.06 0.01 -0.04 7.13 7.05 3i9hG1 TRP 71 HH2 -0.08 0.09 -0.07 -0.04 7.19 7.08 3i9hG1 VAL 72 H -0.66 0.52 0.22 -0.55 8.24 7.76 3i9hG1 VAL 72 HA -0.27 0.11 0.55 -0.75 4.13 3.77 3i9hG1 VAL 72 HB -0.41 -0.05 -0.05 -0.04 2.12 1.57 3i9hG1 VAL 72 HG13 -0.49 0.05 -0.21 -0.04 0.97 0.28 3i9hG1 VAL 72 HG23 -0.67 0.11 -0.05 -0.04 0.95 0.30 3i9hG1 GLY 73 H -2.80 0.03 -0.16 -0.55 8.43 4.95 3i9hG1 GLY 73 HA2 -0.47 0.03 0.32 -0.51 4.01 3.38 3i9hG1 GLY 73 HA3 -0.41 0.23 0.84 -0.51 4.01 4.16 3i9hG1 ASN 74 H 0.15 0.17 0.14 -0.55 8.53 8.45 3i9hG1 ASN 74 HA 0.07 0.12 0.37 -0.75 4.76 4.57 3i9hG1 ASN 74 HB2 0.14 -0.04 0.14 -0.04 2.88 3.08 3i9hG1 ASN 74 HB3 0.09 0.08 -0.00 -0.04 2.79 2.92 3i9hG1 ASN 74 HD21 0.11 0.02 0.02 -0.04 7.03 7.14 3i9hG1 ASN 74 HD22 0.11 0.01 0.03 -0.04 7.74 7.85 3i9hG1 ASP 75 H -0.09 0.00 -0.25 -0.55 8.40 7.51 3i9hG1 ASP 75 HA 0.01 0.14 0.46 -0.75 4.63 4.48 3i9hG1 ASP 75 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 3i9hG1 ASP 75 HB3 0.22 0.04 -0.06 -0.04 2.70 2.86 3i9hG1 ALA 76 H -0.54 0.05 -0.30 -0.55 8.40 7.07 3i9hG1 ALA 76 HA -1.70 0.17 0.62 -0.75 4.34 2.67 3i9hG1 ALA 76 HB3 -1.48 -0.00 -0.09 -0.04 1.41 -0.20 3i9hG1 ASN 77 H -0.52 0.45 -0.16 -0.55 8.53 7.75 3i9hG1 ASN 77 HA -0.42 0.01 0.37 -0.75 4.76 3.97 3i9hG1 ASN 77 HB2 -0.79 -0.03 -0.01 -0.04 2.88 2.02 3i9hG1 ASN 77 HB3 -0.15 0.04 0.01 -0.04 2.79 2.65 3i9hG1 ASN 77 HD21 0.21 -0.01 -0.07 -0.04 7.03 7.12 3i9hG1 ASN 77 HD22 0.22 -0.01 -0.09 -0.04 7.74 7.82 3i9hG1 ASP 78 H -0.16 0.46 0.14 -0.55 8.40 8.29 3i9hG1 ASP 78 HA -0.01 -0.12 0.02 -0.75 4.63 3.76 3i9hG1 ASP 78 HB2 -0.01 0.14 -0.13 -0.04 2.71 2.67 3i9hG1 ASP 78 HB3 0.03 0.09 0.06 -0.04 2.70 2.84 3i9hG1 LYS 79 H -0.08 0.11 -0.03 -0.55 8.42 7.87 3i9hG1 LYS 79 HA 0.08 0.17 0.84 -0.75 4.32 4.66 3i9hG1 LYS 79 HB2 -0.17 0.12 -0.10 -0.04 1.87 1.68 3i9hG1 LYS 79 HB3 0.27 -0.11 0.14 -0.04 1.79 2.05 3i9hG1 LYS 79 HG2 0.07 -0.01 -0.03 -0.04 1.46 1.45 3i9hG1 LYS 79 HG3 -0.06 0.29 -0.56 -0.04 1.46 1.09 3i9hG1 LYS 79 HD2 0.09 0.28 0.06 -0.04 1.69 2.08 3i9hG1 LYS 79 HD3 0.27 -0.18 0.04 -0.04 1.68 1.76 3i9hG1 LYS 79 HE2 0.12 -0.12 0.04 -0.04 2.99 2.99 3i9hG1 LYS 79 HE3 0.08 -0.10 0.00 -0.04 2.99 2.94 3i9hG1 MET 80 H 0.05 -0.07 0.12 -0.55 8.47 8.03 3i9hG1 MET 80 HA 0.23 0.25 0.51 -0.75 4.52 4.75 3i9hG1 MET 80 HB2 0.10 0.02 0.06 -0.04 2.15 2.30 3i9hG1 MET 80 HB3 0.10 -0.14 0.14 -0.04 2.03 2.09 3i9hG1 MET 80 HG2 0.04 -0.00 -0.40 -0.04 2.63 2.23 3i9hG1 MET 80 HG3 0.15 0.10 -0.01 -0.04 2.56 2.76 3i9hG1 MET 80 HE3 -0.43 -0.00 -0.17 -0.04 2.10 1.46 3i9hG1 THR 81 H 0.16 0.54 0.34 -0.55 8.28 8.77 3i9hG1 THR 81 HA 0.04 0.11 0.89 -0.75 4.39 4.68 3i9hG1 THR 81 HB 0.06 0.09 -0.38 -0.04 4.32 4.06 3i9hG1 THR 81 HG23 -0.01 -0.09 -0.03 -0.04 1.22 1.04 3i9hG1 SER 82 H 0.15 0.39 0.30 -0.55 8.46 8.75 3i9hG1 SER 82 HA 0.03 0.24 0.58 -0.75 4.49 4.58 3i9hG1 SER 82 HB2 -0.51 0.07 0.20 -0.04 3.95 3.67 3i9hG1 SER 82 HB3 -0.27 -0.24 0.11 -0.04 3.93 3.50 3i9hG1 VAL 83 H 0.39 0.56 0.31 -0.55 8.24 8.95 3i9hG1 VAL 83 HA 0.59 0.19 0.76 -0.75 4.13 4.92 3i9hG1 VAL 83 HB 0.19 0.02 -0.18 -0.04 2.12 2.12 3i9hG1 VAL 83 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.82 3i9hG1 VAL 83 HG23 0.37 0.05 -0.25 -0.04 0.95 1.08 3i9hG1 LYS 84 H 0.44 0.61 0.36 -0.55 8.42 9.27 3i9hG1 LYS 84 HA 0.05 0.29 1.25 -0.75 4.32 5.16 3i9hG1 LYS 84 HB2 0.32 -0.04 0.17 -0.04 1.87 2.28 3i9hG1 LYS 84 HB3 -0.25 0.03 0.04 -0.04 1.79 1.58 3i9hG1 LYS 84 HG2 -0.60 -0.03 -0.02 -0.04 1.46 0.77 3i9hG1 LYS 84 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.23 3i9hG1 LYS 84 HD2 0.09 0.01 -0.03 -0.04 1.69 1.71 3i9hG1 LYS 84 HD3 -0.20 0.01 -0.04 -0.04 1.68 1.41 3i9hG1 LYS 84 HE2 -1.23 -0.04 -0.06 -0.04 2.99 1.62 3i9hG1 LYS 84 HE3 -0.88 0.02 -0.07 -0.04 2.99 2.01 3i9hG1 ILE 85 H -0.05 0.78 0.44 -0.55 8.25 8.87 3i9hG1 ILE 85 HA 0.22 0.27 1.14 -0.75 4.18 5.06 3i9hG1 ILE 85 HB 0.21 -0.06 0.13 -0.04 1.89 2.13 3i9hG1 ILE 85 HG12 0.39 0.01 -0.16 -0.04 1.49 1.69 3i9hG1 ILE 85 HG13 0.38 -0.10 -0.45 -0.04 1.21 1.00 3i9hG1 ILE 85 HG23 0.26 0.01 -0.23 -0.04 0.93 0.93 3i9hG1 ILE 85 HD13 0.43 0.03 -0.20 -0.04 0.88 1.10 3i9hG1 TYR 86 H 0.26 0.78 0.41 -0.55 8.29 9.18 3i9hG1 TYR 86 HA -0.19 0.14 1.03 -0.75 4.56 4.79 3i9hG1 TYR 86 HB2 -0.05 0.13 0.12 -0.04 3.06 3.22 3i9hG1 TYR 86 HB3 -0.11 -0.06 0.08 -0.04 2.98 2.85 3i9hG1 TYR 86 HD2 -0.01 0.09 -0.07 -0.04 7.15 7.11 3i9hG1 TYR 86 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 3i9hG1 SER 87 H -0.32 0.15 0.12 -0.55 8.46 7.86 3i9hG1 SER 87 HA -1.75 0.15 0.60 -0.75 4.49 2.74 3i9hG1 SER 87 HB2 -0.39 -0.04 0.11 -0.04 3.95 3.59 3i9hG1 SER 87 HB3 -0.43 0.04 0.17 -0.04 3.93 3.67 3i9hG1 THR 88 H -0.07 0.05 -0.67 -0.55 8.28 7.05 3i9hG1 THR 88 HA 0.02 0.36 0.55 -0.75 4.39 4.56 3i9hG1 THR 88 HB -0.02 0.00 0.04 -0.04 4.32 4.31 3i9hG1 THR 88 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94