============================================================================= 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 2.760 26.432 38.662 -99.200 -91.000 TYR 6 0.840 7.528 21.694 44.253 -99.200 -91.000 TYR 11 0.840 10.557 25.294 47.140 -99.200 -91.000 TYR 23 0.840 -0.100 25.979 30.983 -99.200 -91.000 TRP 37 1.040 -2.693 21.160 45.016 -99.200 -91.000 TRP6 37 1.020 -0.864 21.654 43.596 -99.200 -91.000 TRP 47 1.040 11.895 30.383 31.992 -99.200 -91.000 TRP6 47 1.020 10.632 28.413 31.656 -99.200 -91.000 TYR 52 0.840 -3.292 36.401 35.939 -99.200 -91.000 PHE 57 1.000 -4.992 33.184 31.466 -99.200 -91.000 TRP 62 1.040 -1.195 37.329 44.881 -99.200 -91.000 TRP6 62 1.020 -3.134 36.009 44.591 -99.200 -91.000 TYR 64 0.840 4.563 34.220 43.568 -99.200 -91.000 TRP 70 1.040 3.922 31.722 52.967 -99.200 -91.000 TRP6 70 1.020 2.190 30.135 53.238 -99.200 -91.000 TYR 85 0.840 4.026 35.992 30.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9hB1 LYS 2 HA -0.15 -0.07 0.17 -0.75 4.32 3.52 3i9hB1 LYS 2 HB2 -0.46 -0.04 0.01 -0.04 1.87 1.34 3i9hB1 LYS 2 HB3 -0.15 -0.02 0.04 -0.04 1.79 1.61 3i9hB1 LYS 2 HG2 0.09 -0.02 0.00 -0.04 1.46 1.50 3i9hB1 LYS 2 HG3 -0.11 0.00 -0.24 -0.04 1.46 1.07 3i9hB1 LYS 2 HD2 0.37 0.01 -0.05 -0.04 1.69 1.97 3i9hB1 LYS 2 HD3 -0.47 -0.01 -0.08 -0.04 1.68 1.07 3i9hB1 LYS 2 HE2 -0.10 -0.03 0.00 -0.04 2.99 2.83 3i9hB1 LYS 2 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 3i9hB1 ALA 3 H -0.32 0.24 0.13 -0.55 8.40 7.90 3i9hB1 ALA 3 HA -0.05 0.07 0.43 -0.75 4.34 4.04 3i9hB1 ALA 3 HB3 0.04 0.08 -0.14 -0.04 1.41 1.36 3i9hB1 VAL 4 H 0.12 0.54 0.26 -0.55 8.24 8.61 3i9hB1 VAL 4 HA -0.17 0.32 0.94 -0.75 4.13 4.47 3i9hB1 VAL 4 HB 0.02 0.00 0.11 -0.04 2.12 2.21 3i9hB1 VAL 4 HG13 -0.66 0.00 -0.24 -0.04 0.97 0.03 3i9hB1 VAL 4 HG23 0.26 -0.02 -0.07 -0.04 0.95 1.07 3i9hB1 THR 5 H -0.17 0.36 0.25 -0.55 8.28 8.17 3i9hB1 THR 5 HA -0.15 0.29 1.05 -0.75 4.39 4.82 3i9hB1 THR 5 HB 0.04 -0.10 0.09 -0.04 4.32 4.31 3i9hB1 THR 5 HG23 -0.50 0.01 -0.33 -0.04 1.22 0.36 3i9hB1 PHE 6 H 0.08 0.70 0.30 -0.55 8.34 8.88 3i9hB1 PHE 6 HA 0.13 0.09 0.89 -0.75 4.62 4.98 3i9hB1 PHE 6 HB2 0.23 0.03 0.10 -0.04 3.15 3.48 3i9hB1 PHE 6 HB3 0.31 -0.01 -0.00 -0.04 3.06 3.32 3i9hB1 PHE 6 HD2 0.06 0.09 -0.07 -0.04 7.28 7.32 3i9hB1 PHE 6 HE2 0.06 -0.01 -0.16 -0.04 7.38 7.23 3i9hB1 PHE 6 HZ 0.14 -0.03 -0.19 -0.04 7.32 7.20 3i9hB1 TYR 7 H 0.27 0.74 0.43 -0.55 8.29 9.18 3i9hB1 TYR 7 HA 0.03 0.31 1.12 -0.75 4.56 5.28 3i9hB1 TYR 7 HB2 -0.06 -0.10 0.02 -0.04 3.06 2.88 3i9hB1 TYR 7 HB3 -0.07 0.18 -0.11 -0.04 2.98 2.93 3i9hB1 TYR 7 HD2 0.09 0.10 -0.35 -0.04 7.15 6.95 3i9hB1 TYR 7 HE2 0.03 -0.02 -0.12 -0.04 6.85 6.70 3i9hB1 GLU 8 H -0.27 0.78 0.26 -0.55 8.60 8.82 3i9hB1 GLU 8 HA -2.27 0.13 0.48 -0.75 4.29 1.87 3i9hB1 GLU 8 HB2 -0.33 0.01 0.16 -0.04 2.09 1.88 3i9hB1 GLU 8 HB3 -0.18 -0.10 0.30 -0.04 1.99 1.96 3i9hB1 GLU 8 HG2 -0.30 -0.01 -0.26 -0.04 2.34 1.73 3i9hB1 GLU 8 HG3 -0.72 0.08 0.08 -0.04 2.34 1.75 3i9hB1 ASP 9 H -0.14 0.71 0.03 -0.55 8.40 8.45 3i9hB1 ASP 9 HA -0.15 0.25 1.06 -0.75 4.63 5.04 3i9hB1 ASP 9 HB2 -0.06 -0.05 -0.22 -0.04 2.71 2.34 3i9hB1 ASP 9 HB3 -0.06 -0.08 0.07 -0.04 2.70 2.59 3i9hB1 ILE 10 H -0.00 0.10 0.12 -0.55 8.25 7.91 3i9hB1 ILE 10 HA 0.02 0.19 0.42 -0.75 4.18 4.05 3i9hB1 ILE 10 HB 0.15 -0.01 0.15 -0.04 1.89 2.15 3i9hB1 ILE 10 HG12 -0.11 0.00 -0.04 -0.04 1.49 1.31 3i9hB1 ILE 10 HG13 0.16 0.15 0.17 -0.04 1.21 1.65 3i9hB1 ILE 10 HG23 -0.09 -0.00 -0.06 -0.04 0.93 0.74 3i9hB1 ILE 10 HD13 -0.48 -0.01 -0.00 -0.04 0.88 0.34 3i9hB1 ASN 11 H -0.25 0.59 0.33 -0.55 8.53 8.64 3i9hB1 ASN 11 HA -0.51 -0.04 0.38 -0.75 4.76 3.84 3i9hB1 ASN 11 HB2 -0.11 0.14 -0.11 -0.04 2.88 2.76 3i9hB1 ASN 11 HB3 -0.08 0.01 0.16 -0.04 2.79 2.83 3i9hB1 ASN 11 HD21 -0.12 -0.01 -0.07 -0.04 7.03 6.79 3i9hB1 ASN 11 HD22 -0.10 0.04 -0.17 -0.04 7.74 7.47 3i9hB1 TYR 12 H -0.73 0.09 -0.11 -0.55 8.29 6.99 3i9hB1 TYR 12 HA -0.69 0.03 0.16 -0.75 4.56 3.31 3i9hB1 TYR 12 HB2 -0.44 0.11 -0.04 -0.04 3.06 2.65 3i9hB1 TYR 12 HB3 -1.56 -0.00 0.01 -0.04 2.98 1.39 3i9hB1 TYR 12 HD2 -0.39 0.08 -0.29 -0.04 7.15 6.51 3i9hB1 TYR 12 HE2 -0.10 0.08 -0.22 -0.04 6.85 6.57 3i9hB1 GLY 13 H -0.10 0.30 -0.59 -0.55 8.43 7.50 3i9hB1 GLY 13 HA2 0.05 0.17 0.72 -0.51 4.01 4.44 3i9hB1 GLY 13 HA3 -0.01 0.00 0.18 -0.51 4.01 3.68 3i9hB1 GLY 14 H 0.05 0.09 0.12 -0.55 8.43 8.15 3i9hB1 GLY 14 HA2 0.05 0.01 0.33 -0.51 4.01 3.90 3i9hB1 GLY 14 HA3 0.02 0.02 0.51 -0.51 4.01 4.05 3i9hB1 ALA 15 H 0.14 0.07 0.20 -0.55 8.40 8.26 3i9hB1 ALA 15 HA 0.15 0.08 0.51 -0.75 4.34 4.33 3i9hB1 ALA 15 HB3 0.35 0.02 0.12 -0.04 1.41 1.86 3i9hB1 SER 16 H 0.12 0.22 0.24 -0.55 8.46 8.49 3i9hB1 SER 16 HA 0.18 0.30 0.89 -0.75 4.49 5.11 3i9hB1 SER 16 HB2 -0.73 -0.00 -0.09 -0.04 3.95 3.08 3i9hB1 SER 16 HB3 -0.38 0.04 -0.26 -0.04 3.93 3.29 3i9hB1 VAL 17 H 0.10 0.53 0.28 -0.55 8.24 8.59 3i9hB1 VAL 17 HA 0.00 0.12 0.88 -0.75 4.13 4.39 3i9hB1 VAL 17 HB 0.06 -0.10 -0.01 -0.04 2.12 2.02 3i9hB1 VAL 17 HG13 -0.03 0.05 -0.07 -0.04 0.97 0.89 3i9hB1 VAL 17 HG23 -0.05 0.00 -0.31 -0.04 0.95 0.54 3i9hB1 SER 18 H -0.00 0.17 0.16 -0.55 8.46 8.25 3i9hB1 SER 18 HA -0.01 0.29 1.03 -0.75 4.49 5.05 3i9hB1 SER 18 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 3i9hB1 SER 18 HB3 -0.01 0.03 -0.13 -0.04 3.93 3.79 3i9hB1 LEU 19 H 0.05 0.60 0.35 -0.55 8.37 8.82 3i9hB1 LEU 19 HA 0.04 0.15 0.88 -0.75 4.35 4.66 3i9hB1 LEU 19 HB2 0.17 -0.03 0.00 -0.04 1.64 1.74 3i9hB1 LEU 19 HB3 -0.14 0.10 0.01 -0.04 1.64 1.58 3i9hB1 LEU 19 HG 0.02 0.00 -0.44 -0.04 1.64 1.18 3i9hB1 LEU 19 HD13 -0.55 -0.02 -0.13 -0.04 0.93 0.19 3i9hB1 LEU 19 HD23 -0.23 0.04 0.03 -0.04 0.89 0.69 3i9hB1 GLN 20 H 0.17 0.12 0.14 -0.55 8.47 8.34 3i9hB1 GLN 20 HA 0.32 0.15 0.76 -0.75 4.36 4.84 3i9hB1 GLN 20 HB2 0.16 -0.03 0.10 -0.04 2.15 2.34 3i9hB1 GLN 20 HB3 0.13 0.05 0.16 -0.04 2.02 2.32 3i9hB1 GLN 20 HG2 0.13 -0.07 -0.08 -0.04 2.40 2.35 3i9hB1 GLN 20 HG3 0.11 -0.02 0.02 -0.04 2.39 2.47 3i9hB1 GLN 20 HE21 0.34 0.14 0.08 -0.04 6.97 7.49 3i9hB1 GLN 20 HE22 0.17 -0.07 0.08 -0.04 7.69 7.82 3i9hB1 PRO 21 HA -0.04 0.05 0.39 -0.51 4.44 4.32 3i9hB1 PRO 21 HB2 -0.18 -0.01 0.06 -0.04 2.28 2.10 3i9hB1 PRO 21 HB3 -0.31 -0.01 0.09 -0.04 2.02 1.75 3i9hB1 PRO 21 HG2 -0.62 0.03 0.03 -0.04 2.03 1.42 3i9hB1 PRO 21 HG3 -1.12 0.03 -0.13 -0.04 2.03 0.77 3i9hB1 PRO 21 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 3i9hB1 PRO 21 HD3 0.10 0.17 0.18 -0.04 3.65 4.06 3i9hB1 GLY 22 H -0.14 0.48 0.43 -0.55 8.43 8.67 3i9hB1 GLY 22 HA2 -0.25 -0.02 0.35 -0.51 4.01 3.58 3i9hB1 GLY 22 HA3 -0.37 0.17 0.66 -0.51 4.01 3.96 3i9hB1 ASN 23 H -0.40 0.21 0.15 -0.55 8.53 7.94 3i9hB1 ASN 23 HA -0.17 0.22 1.09 -0.75 4.76 5.14 3i9hB1 ASN 23 HB2 -0.28 -0.02 0.20 -0.04 2.88 2.74 3i9hB1 ASN 23 HB3 -0.98 0.01 0.04 -0.04 2.79 1.82 3i9hB1 ASN 23 HD21 -0.24 0.02 -0.02 -0.04 7.03 6.74 3i9hB1 ASN 23 HD22 -0.27 0.00 0.02 -0.04 7.74 7.45 3i9hB1 TYR 24 H 0.37 0.70 0.28 -0.55 8.29 9.09 3i9hB1 TYR 24 HA 0.12 0.11 1.01 -0.75 4.56 5.05 3i9hB1 TYR 24 HB2 0.07 0.01 0.09 -0.04 3.06 3.19 3i9hB1 TYR 24 HB3 0.03 -0.00 -0.07 -0.04 2.98 2.89 3i9hB1 TYR 24 HD2 0.07 0.03 -0.12 -0.04 7.15 7.09 3i9hB1 TYR 24 HE2 0.06 0.08 -0.13 -0.04 6.85 6.81 3i9hB1 THR 25 H 0.08 0.14 0.23 -0.55 8.28 8.18 3i9hB1 THR 25 HA -0.28 0.08 0.74 -0.75 4.39 4.17 3i9hB1 THR 25 HB -0.15 -0.08 0.24 -0.04 4.32 4.29 3i9hB1 THR 25 HG23 -0.13 0.05 0.07 -0.04 1.22 1.16 3i9hB1 LEU 26 H -0.12 0.03 0.27 -0.55 8.37 7.99 3i9hB1 LEU 26 HA -0.05 0.34 0.49 -0.75 4.35 4.37 3i9hB1 LEU 26 HB2 -0.06 0.07 0.22 -0.04 1.64 1.83 3i9hB1 LEU 26 HB3 -0.06 -0.15 0.23 -0.04 1.64 1.61 3i9hB1 LEU 26 HG -0.05 -0.01 -0.19 -0.04 1.64 1.35 3i9hB1 LEU 26 HD13 -0.04 0.01 0.08 -0.04 0.93 0.93 3i9hB1 LEU 26 HD23 -0.03 0.00 0.04 -0.04 0.89 0.86 3i9hB1 SER 27 H -0.05 0.05 -0.06 -0.55 8.46 7.85 3i9hB1 SER 27 HA -0.03 0.11 0.36 -0.75 4.49 4.17 3i9hB1 SER 27 HB2 -0.03 0.00 0.11 -0.04 3.95 4.00 3i9hB1 SER 27 HB3 -0.02 -0.06 0.05 -0.04 3.93 3.86 3i9hB1 GLN 28 H 0.01 -0.00 -0.31 -0.55 8.47 7.62 3i9hB1 GLN 28 HA 0.04 0.09 0.51 -0.75 4.36 4.24 3i9hB1 GLN 28 HB2 0.12 -0.11 0.20 -0.04 2.15 2.31 3i9hB1 GLN 28 HB3 0.24 0.08 0.02 -0.04 2.02 2.32 3i9hB1 GLN 28 HG2 0.07 0.09 0.06 -0.04 2.40 2.57 3i9hB1 GLN 28 HG3 0.03 -0.04 0.01 -0.04 2.39 2.35 3i9hB1 GLN 28 HE21 0.01 0.04 0.07 -0.04 6.97 7.05 3i9hB1 GLN 28 HE22 0.01 0.02 0.04 -0.04 7.69 7.71 3i9hB1 LEU 29 H 0.00 0.60 -0.10 -0.55 8.37 8.34 3i9hB1 LEU 29 HA -0.11 0.01 0.34 -0.75 4.35 3.84 3i9hB1 LEU 29 HB2 -0.08 0.13 0.09 -0.04 1.64 1.73 3i9hB1 LEU 29 HB3 -0.17 0.07 -0.11 -0.04 1.64 1.39 3i9hB1 LEU 29 HG 0.02 -0.02 -0.24 -0.04 1.64 1.37 3i9hB1 LEU 29 HD13 -0.06 0.03 -0.40 -0.04 0.93 0.46 3i9hB1 LEU 29 HD23 -0.22 -0.02 -0.14 -0.04 0.89 0.47 3i9hB1 ASN 30 H -0.07 0.58 -0.10 -0.55 8.53 8.39 3i9hB1 ASN 30 HA -0.15 0.13 0.24 -0.75 4.76 4.23 3i9hB1 ASN 30 HB2 -0.06 0.06 0.11 -0.04 2.88 2.95 3i9hB1 ASN 30 HB3 -0.07 -0.05 -0.05 -0.04 2.79 2.58 3i9hB1 ASN 30 HD21 -0.05 -0.06 -0.04 -0.04 7.03 6.83 3i9hB1 ASN 30 HD22 -0.05 -0.04 -0.04 -0.04 7.74 7.57 3i9hB1 THR 31 H -0.04 0.37 -0.29 -0.55 8.28 7.77 3i9hB1 THR 31 HA -0.04 0.00 0.41 -0.75 4.39 4.01 3i9hB1 THR 31 HB 0.00 0.16 0.16 -0.04 4.32 4.60 3i9hB1 THR 31 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 3i9hB1 ALA 32 H -0.07 0.36 -0.38 -0.55 8.40 7.76 3i9hB1 ALA 32 HA -0.05 0.07 0.55 -0.75 4.34 4.16 3i9hB1 ALA 32 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.36 3i9hB1 LYS 33 H -0.11 0.41 -0.80 -0.55 8.42 7.36 3i9hB1 LYS 33 HA -0.16 0.05 0.21 -0.75 4.32 3.67 3i9hB1 LYS 33 HB2 -0.11 0.18 0.12 -0.04 1.87 2.02 3i9hB1 LYS 33 HB3 -0.12 -0.10 0.15 -0.04 1.79 1.68 3i9hB1 LYS 33 HG2 -0.06 0.02 -0.44 -0.04 1.46 0.93 3i9hB1 LYS 33 HG3 -0.05 -0.07 -0.07 -0.04 1.46 1.22 3i9hB1 LYS 33 HD2 -0.06 -0.09 0.00 -0.04 1.69 1.50 3i9hB1 LYS 33 HD3 -0.08 0.17 -0.01 -0.04 1.68 1.72 3i9hB1 LYS 33 HE2 -0.04 0.14 0.03 -0.04 2.99 3.08 3i9hB1 LYS 33 HE3 -0.03 -0.08 -0.00 -0.04 2.99 2.83 3i9hB1 ILE 34 H -0.26 0.59 -0.26 -0.55 8.25 7.77 3i9hB1 ILE 34 HA -1.03 0.16 0.70 -0.75 4.18 3.25 3i9hB1 ILE 34 HB -0.30 -0.05 -0.06 -0.04 1.89 1.43 3i9hB1 ILE 34 HG12 -0.39 0.02 -0.18 -0.04 1.49 0.89 3i9hB1 ILE 34 HG13 -0.24 0.13 -0.32 -0.04 1.21 0.74 3i9hB1 ILE 34 HG23 -0.43 0.00 -0.26 -0.04 0.93 0.21 3i9hB1 ILE 34 HD13 -0.19 -0.03 -0.13 -0.04 0.88 0.49 3i9hB1 PRO 35 HA -0.23 0.03 0.48 -0.51 4.44 4.22 3i9hB1 PRO 35 HB2 -0.12 0.12 -0.03 -0.04 2.28 2.22 3i9hB1 PRO 35 HB3 -0.22 -0.02 0.01 -0.04 2.02 1.75 3i9hB1 PRO 35 HG2 -0.92 0.02 -0.09 -0.04 2.03 1.00 3i9hB1 PRO 35 HG3 -0.49 0.01 -0.02 -0.04 2.03 1.49 3i9hB1 PRO 35 HD2 -2.25 0.07 0.12 -0.04 3.68 1.58 3i9hB1 PRO 35 HD3 -0.72 0.23 -0.11 -0.04 3.65 3.00 3i9hB1 ASN 36 H -0.07 0.03 0.09 -0.55 8.53 8.04 3i9hB1 ASN 36 HA -0.01 0.16 0.48 -0.75 4.76 4.63 3i9hB1 ASN 36 HB2 -0.02 -0.07 0.12 -0.04 2.88 2.87 3i9hB1 ASN 36 HB3 0.01 0.01 0.01 -0.04 2.79 2.78 3i9hB1 ASN 36 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 3i9hB1 ASN 36 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 3i9hB1 ASP 37 H 0.07 0.44 -0.00 -0.55 8.40 8.36 3i9hB1 ASP 37 HA 0.09 -0.14 -0.23 -0.75 4.63 3.59 3i9hB1 ASP 37 HB2 0.07 0.02 -0.12 -0.04 2.71 2.64 3i9hB1 ASP 37 HB3 0.06 0.33 0.17 -0.04 2.70 3.22 3i9hB1 TRP 38 H 0.28 -0.08 -0.11 -0.55 7.97 7.52 3i9hB1 TRP 38 HA -0.01 0.17 0.83 -0.75 4.62 4.85 3i9hB1 TRP 38 HB2 -0.01 0.08 -0.29 -0.04 3.23 2.97 3i9hB1 TRP 38 HB3 -0.03 0.21 -0.34 -0.04 3.23 3.03 3i9hB1 TRP 38 HD1 0.00 -0.01 -0.00 -0.04 7.22 7.17 3i9hB1 TRP 38 HE1 0.01 -0.08 0.02 -0.04 10.20 10.10 3i9hB1 TRP 38 HE3 -0.04 -0.04 -0.32 -0.04 7.59 7.15 3i9hB1 TRP 38 HZ2 0.01 -0.08 -0.26 -0.04 7.44 7.06 3i9hB1 TRP 38 HZ3 0.03 -0.08 -0.28 -0.04 7.13 6.75 3i9hB1 TRP 38 HH2 0.01 0.07 -0.30 -0.04 7.19 6.93 3i9hB1 MET 39 H 0.30 -0.09 0.09 -0.55 8.47 8.22 3i9hB1 MET 39 HA -0.36 0.30 0.50 -0.75 4.52 4.21 3i9hB1 MET 39 HB2 0.33 0.03 0.03 -0.04 2.15 2.50 3i9hB1 MET 39 HB3 0.08 -0.11 0.07 -0.04 2.03 2.02 3i9hB1 MET 39 HG2 0.19 0.13 0.05 -0.04 2.63 2.95 3i9hB1 MET 39 HG3 0.38 -0.03 -0.08 -0.04 2.56 2.79 3i9hB1 MET 39 HE3 0.09 -0.01 -0.17 -0.04 2.10 1.97 3i9hB1 THR 40 H -0.29 0.56 0.30 -0.55 8.28 8.31 3i9hB1 THR 40 HA -0.34 0.04 0.92 -0.75 4.39 4.26 3i9hB1 THR 40 HB -0.19 0.12 -0.35 -0.04 4.32 3.86 3i9hB1 THR 40 HG23 0.06 -0.06 -0.12 -0.04 1.22 1.05 3i9hB1 SER 41 H -0.11 0.39 0.22 -0.55 8.46 8.41 3i9hB1 SER 41 HA -0.20 0.15 0.62 -0.75 4.49 4.30 3i9hB1 SER 41 HB2 -0.51 0.06 0.20 -0.04 3.95 3.66 3i9hB1 SER 41 HB3 -0.26 0.14 -0.12 -0.04 3.93 3.65 3i9hB1 LEU 42 H 0.01 0.50 0.28 -0.55 8.37 8.61 3i9hB1 LEU 42 HA 0.31 0.30 0.79 -0.75 4.35 5.00 3i9hB1 LEU 42 HB2 -0.21 0.09 -0.06 -0.04 1.64 1.42 3i9hB1 LEU 42 HB3 0.10 -0.02 -0.26 -0.04 1.64 1.42 3i9hB1 LEU 42 HG -0.03 -0.02 -0.40 -0.04 1.64 1.14 3i9hB1 LEU 42 HD13 0.07 0.00 -0.21 -0.04 0.93 0.76 3i9hB1 LEU 42 HD23 -0.38 -0.00 -0.09 -0.04 0.89 0.37 3i9hB1 LYS 43 H 0.07 0.61 0.29 -0.55 8.42 8.84 3i9hB1 LYS 43 HA -0.00 0.00 0.89 -0.75 4.32 4.45 3i9hB1 LYS 43 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 3i9hB1 LYS 43 HB3 -0.12 0.03 -0.01 -0.04 1.79 1.65 3i9hB1 LYS 43 HG2 -0.52 -0.03 -0.06 -0.04 1.46 0.82 3i9hB1 LYS 43 HG3 -0.12 -0.01 -0.21 -0.04 1.46 1.08 3i9hB1 LYS 43 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 3i9hB1 LYS 43 HD3 -0.22 0.00 -0.04 -0.04 1.68 1.38 3i9hB1 LYS 43 HE2 -0.93 -0.03 -0.08 -0.04 2.99 1.91 3i9hB1 LYS 43 HE3 -0.84 0.02 -0.10 -0.04 2.99 2.03 3i9hB1 VAL 44 H -0.03 0.10 -0.13 -0.55 8.24 7.63 3i9hB1 VAL 44 HA -0.09 0.26 0.88 -0.75 4.13 4.43 3i9hB1 VAL 44 HB 0.06 -0.14 -0.39 -0.04 2.12 1.60 3i9hB1 VAL 44 HG13 0.16 0.08 -0.38 -0.04 0.97 0.79 3i9hB1 VAL 44 HG23 0.08 0.00 -0.47 -0.04 0.95 0.52 3i9hB1 PRO 45 HA -0.32 -0.00 0.41 -0.51 4.44 4.01 3i9hB1 PRO 45 HB2 -1.94 0.01 -0.10 -0.04 2.28 0.21 3i9hB1 PRO 45 HB3 -0.87 0.06 -0.01 -0.04 2.02 1.16 3i9hB1 PRO 45 HG2 -2.07 0.01 -0.19 -0.04 2.03 -0.26 3i9hB1 PRO 45 HG3 -0.70 0.07 -0.01 -0.04 2.03 1.35 3i9hB1 PRO 45 HD2 -0.34 0.05 -0.02 -0.04 3.68 3.33 3i9hB1 PRO 45 HD3 -0.32 0.26 -0.01 -0.04 3.65 3.54 3i9hB1 SER 46 H -0.13 0.07 0.19 -0.55 8.46 8.04 3i9hB1 SER 46 HA 0.01 0.12 0.49 -0.75 4.49 4.36 3i9hB1 SER 46 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 3i9hB1 SER 46 HB3 -0.02 -0.01 0.19 -0.04 3.93 4.05 3i9hB1 GLY 47 H 0.12 0.23 0.24 -0.55 8.43 8.46 3i9hB1 GLY 47 HA2 0.14 -0.03 0.32 -0.51 4.01 3.94 3i9hB1 GLY 47 HA3 0.23 0.18 0.80 -0.51 4.01 4.71 3i9hB1 TRP 48 H 0.33 0.54 -0.03 -0.55 7.97 8.26 3i9hB1 TRP 48 HA 0.08 0.01 0.73 -0.75 4.62 4.68 3i9hB1 TRP 48 HB2 0.05 0.10 -0.03 -0.04 3.23 3.31 3i9hB1 TRP 48 HB3 0.09 0.03 0.09 -0.04 3.23 3.39 3i9hB1 TRP 48 HD1 0.04 -0.07 -0.76 -0.04 7.22 6.39 3i9hB1 TRP 48 HE1 0.03 0.03 -0.10 -0.04 10.20 10.12 3i9hB1 TRP 48 HE3 0.05 -0.01 -0.15 -0.04 7.59 7.44 3i9hB1 TRP 48 HZ2 0.03 0.03 -0.08 -0.04 7.44 7.38 3i9hB1 TRP 48 HZ3 0.04 0.00 -0.05 -0.04 7.13 7.08 3i9hB1 TRP 48 HH2 0.03 0.14 -0.05 -0.04 7.19 7.27 3i9hB1 THR 49 H 0.29 0.48 0.33 -0.55 8.28 8.82 3i9hB1 THR 49 HA 0.20 0.26 0.93 -0.75 4.39 5.03 3i9hB1 THR 49 HB 0.17 -0.13 0.04 -0.04 4.32 4.36 3i9hB1 THR 49 HG23 0.10 -0.00 -0.14 -0.04 1.22 1.13 3i9hB1 VAL 50 H 0.23 0.52 0.27 -0.55 8.24 8.71 3i9hB1 VAL 50 HA 0.30 0.29 1.14 -0.75 4.13 5.11 3i9hB1 VAL 50 HB 0.34 -0.02 0.15 -0.04 2.12 2.54 3i9hB1 VAL 50 HG13 0.42 -0.01 -0.23 -0.04 0.97 1.11 3i9hB1 VAL 50 HG23 0.25 -0.00 -0.24 -0.04 0.95 0.91 3i9hB1 ASP 51 H 0.28 0.67 0.28 -0.55 8.40 9.08 3i9hB1 ASP 51 HA 0.06 0.23 0.95 -0.75 4.63 5.12 3i9hB1 ASP 51 HB2 0.27 -0.06 0.19 -0.04 2.71 3.08 3i9hB1 ASP 51 HB3 -0.21 0.03 -0.06 -0.04 2.70 2.42 3i9hB1 VAL 52 H 0.20 0.84 0.31 -0.55 8.24 9.04 3i9hB1 VAL 52 HA 0.28 0.08 0.83 -0.75 4.13 4.57 3i9hB1 VAL 52 HB 0.58 -0.02 0.13 -0.04 2.12 2.77 3i9hB1 VAL 52 HG13 0.34 0.01 -0.13 -0.04 0.97 1.14 3i9hB1 VAL 52 HG23 0.42 0.01 -0.12 -0.04 0.95 1.22 3i9hB1 TYR 53 H 0.38 0.68 0.41 -0.55 8.29 9.21 3i9hB1 TYR 53 HA -0.01 0.36 1.14 -0.75 4.56 5.30 3i9hB1 TYR 53 HB2 0.09 -0.10 0.09 -0.04 3.06 3.09 3i9hB1 TYR 53 HB3 0.02 0.21 0.00 -0.04 2.98 3.16 3i9hB1 TYR 53 HD2 0.14 0.08 -0.37 -0.04 7.15 6.96 3i9hB1 TYR 53 HE2 0.12 -0.01 -0.13 -0.04 6.85 6.79 3i9hB1 GLU 54 H -0.10 0.59 0.18 -0.55 8.60 8.72 3i9hB1 GLU 54 HA 0.43 0.14 0.40 -0.75 4.29 4.51 3i9hB1 GLU 54 HB2 -0.14 0.00 0.18 -0.04 2.09 2.10 3i9hB1 GLU 54 HB3 -0.03 -0.20 0.28 -0.04 1.99 2.00 3i9hB1 GLU 54 HG2 0.12 0.02 -0.18 -0.04 2.34 2.25 3i9hB1 GLU 54 HG3 0.29 0.11 0.09 -0.04 2.34 2.79 3i9hB1 ASN 55 H 0.08 0.54 0.09 -0.55 8.53 8.70 3i9hB1 ASN 55 HA 0.04 0.24 0.94 -0.75 4.76 5.23 3i9hB1 ASN 55 HB2 0.00 0.00 -0.26 -0.04 2.88 2.59 3i9hB1 ASN 55 HB3 -0.01 -0.10 0.09 -0.04 2.79 2.73 3i9hB1 ASN 55 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 3i9hB1 ASN 55 HD22 0.01 -0.04 -0.13 -0.04 7.74 7.54 3i9hB1 ASP 56 H -0.04 0.12 0.10 -0.55 8.40 8.03 3i9hB1 ASP 56 HA -0.16 0.08 0.36 -0.75 4.63 4.17 3i9hB1 ASP 56 HB2 -0.07 0.08 0.14 -0.04 2.71 2.82 3i9hB1 ASP 56 HB3 -0.10 0.07 0.04 -0.04 2.70 2.67 3i9hB1 ASN 57 H -0.45 0.01 0.19 -0.55 8.53 7.73 3i9hB1 ASN 57 HA -0.85 0.00 0.31 -0.75 4.76 3.47 3i9hB1 ASN 57 HB2 -0.16 0.17 -0.16 -0.04 2.88 2.69 3i9hB1 ASN 57 HB3 -0.13 0.05 0.13 -0.04 2.79 2.80 3i9hB1 ASN 57 HD21 -0.09 0.01 -0.04 -0.04 7.03 6.87 3i9hB1 ASN 57 HD22 -0.10 0.08 -0.21 -0.04 7.74 7.47 3i9hB1 PHE 58 H -0.91 0.01 -0.25 -0.55 8.34 6.63 3i9hB1 PHE 58 HA -1.17 0.03 0.17 -0.75 4.62 2.90 3i9hB1 PHE 58 HB2 -0.42 0.13 0.02 -0.04 3.15 2.85 3i9hB1 PHE 58 HB3 -1.19 0.01 0.01 -0.04 3.06 1.84 3i9hB1 PHE 58 HD2 -0.20 0.10 -0.26 -0.04 7.28 6.87 3i9hB1 PHE 58 HE2 -0.04 0.09 -0.15 -0.04 7.38 7.24 3i9hB1 PHE 58 HZ -0.08 0.07 -0.51 -0.04 7.32 6.76 3i9hB1 THR 59 H -0.12 0.24 -0.28 -0.55 8.28 7.56 3i9hB1 THR 59 HA 0.04 0.22 0.76 -0.75 4.39 4.66 3i9hB1 THR 59 HB -0.01 -0.14 0.08 -0.04 4.32 4.21 3i9hB1 THR 59 HG23 -0.04 0.07 -0.25 -0.04 1.22 0.96 3i9hB1 GLY 60 H 0.01 0.11 0.11 -0.55 8.43 8.12 3i9hB1 GLY 60 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 3i9hB1 GLY 60 HA3 -0.01 0.05 0.67 -0.51 4.01 4.21 3i9hB1 THR 61 H -0.18 0.10 0.16 -0.55 8.28 7.81 3i9hB1 THR 61 HA -0.34 0.05 0.36 -0.75 4.39 3.70 3i9hB1 THR 61 HB -1.03 0.01 0.06 -0.04 4.32 3.32 3i9hB1 THR 61 HG23 -0.99 0.01 -0.17 -0.04 1.22 0.03 3i9hB1 LYS 62 H -0.50 0.14 0.14 -0.55 8.42 7.64 3i9hB1 LYS 62 HA -0.65 0.37 0.99 -0.75 4.32 4.28 3i9hB1 LYS 62 HB2 -0.25 0.06 -0.09 -0.04 1.87 1.54 3i9hB1 LYS 62 HB3 -0.26 -0.06 0.10 -0.04 1.79 1.54 3i9hB1 LYS 62 HG2 -0.34 -0.01 -0.34 -0.04 1.46 0.73 3i9hB1 LYS 62 HG3 -1.13 0.03 -0.22 -0.04 1.46 0.09 3i9hB1 LYS 62 HD2 -0.07 -0.04 -0.11 -0.04 1.69 1.42 3i9hB1 LYS 62 HD3 0.02 0.03 -0.10 -0.04 1.68 1.59 3i9hB1 LYS 62 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.78 3i9hB1 LYS 62 HE3 -0.10 -0.03 -0.14 -0.04 2.99 2.69 3i9hB1 TRP 63 H -0.10 0.73 0.26 -0.55 7.97 8.31 3i9hB1 TRP 63 HA -0.17 0.11 0.88 -0.75 4.62 4.68 3i9hB1 TRP 63 HB2 0.11 -0.01 0.10 -0.04 3.23 3.38 3i9hB1 TRP 63 HB3 -0.13 0.05 0.01 -0.04 3.23 3.11 3i9hB1 TRP 63 HD1 -0.05 0.02 -0.04 -0.04 7.22 7.11 3i9hB1 TRP 63 HE1 -0.01 -0.04 -0.16 -0.04 10.20 9.95 3i9hB1 TRP 63 HE3 0.05 0.01 -0.22 -0.04 7.59 7.39 3i9hB1 TRP 63 HZ2 0.00 0.01 -0.20 -0.04 7.44 7.21 3i9hB1 TRP 63 HZ3 0.04 0.04 -0.38 -0.04 7.13 6.78 3i9hB1 TRP 63 HH2 0.02 0.04 -0.04 -0.04 7.19 7.17 3i9hB1 THR 64 H -0.18 0.17 0.18 -0.55 8.28 7.90 3i9hB1 THR 64 HA -0.06 0.35 1.14 -0.75 4.39 5.07 3i9hB1 THR 64 HB -0.11 -0.02 0.10 -0.04 4.32 4.25 3i9hB1 THR 64 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 3i9hB1 TYR 65 H 0.14 0.68 0.38 -0.55 8.29 8.94 3i9hB1 TYR 65 HA 0.08 0.13 0.93 -0.75 4.56 4.94 3i9hB1 TYR 65 HB2 0.12 -0.01 0.06 -0.04 3.06 3.20 3i9hB1 TYR 65 HB3 0.08 0.06 0.02 -0.04 2.98 3.10 3i9hB1 TYR 65 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 3i9hB1 TYR 65 HE2 0.06 0.02 -0.07 -0.04 6.85 6.82 3i9hB1 THR 66 H 0.14 0.17 0.12 -0.55 8.28 8.16 3i9hB1 THR 66 HA 0.16 0.28 0.98 -0.75 4.39 5.06 3i9hB1 THR 66 HB 0.09 0.05 0.22 -0.04 4.32 4.64 3i9hB1 THR 66 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.13 3i9hB1 SER 67 H 0.15 0.22 0.03 -0.55 8.46 8.32 3i9hB1 SER 67 HA 0.04 0.20 0.41 -0.75 4.49 4.39 3i9hB1 SER 67 HB2 0.04 -0.04 0.17 -0.04 3.95 4.08 3i9hB1 SER 67 HB3 0.06 0.13 -0.07 -0.04 3.93 4.00 3i9hB1 ASP 68 H 0.02 0.16 0.18 -0.55 8.40 8.20 3i9hB1 ASP 68 HA 0.06 0.03 0.62 -0.75 4.63 4.58 3i9hB1 ASP 68 HB2 0.01 -0.00 0.17 -0.04 2.71 2.85 3i9hB1 ASP 68 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 3i9hB1 THR 69 H 0.17 0.76 0.38 -0.55 8.28 9.04 3i9hB1 THR 69 HA 0.09 0.21 0.97 -0.75 4.39 4.89 3i9hB1 THR 69 HB -0.15 -0.08 0.17 -0.04 4.32 4.22 3i9hB1 THR 69 HG23 -0.05 -0.05 -0.24 -0.04 1.22 0.84 3i9hB1 PRO 70 HA -0.99 0.00 0.51 -0.51 4.44 3.46 3i9hB1 PRO 70 HB2 -0.17 -0.01 0.08 -0.04 2.28 2.14 3i9hB1 PRO 70 HB3 -0.21 0.06 0.10 -0.04 2.02 1.94 3i9hB1 PRO 70 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 3i9hB1 PRO 70 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 3i9hB1 PRO 70 HD2 0.07 0.18 0.25 -0.04 3.68 4.13 3i9hB1 PRO 70 HD3 0.15 0.16 0.03 -0.04 3.65 3.94 3i9hB1 TRP 71 H 0.04 0.22 -0.26 -0.55 7.97 7.43 3i9hB1 TRP 71 HA -0.19 0.25 0.78 -0.75 4.62 4.71 3i9hB1 TRP 71 HB2 -0.14 0.04 -0.08 -0.04 3.23 3.01 3i9hB1 TRP 71 HB3 -0.09 -0.00 0.07 -0.04 3.23 3.17 3i9hB1 TRP 71 HD1 -0.05 0.05 -0.06 -0.04 7.22 7.11 3i9hB1 TRP 71 HE1 -0.06 -0.08 -0.04 -0.04 10.20 9.98 3i9hB1 TRP 71 HE3 -0.15 0.05 0.14 -0.04 7.59 7.59 3i9hB1 TRP 71 HZ2 -0.07 -0.01 -0.14 -0.04 7.44 7.17 3i9hB1 TRP 71 HZ3 -0.12 0.02 0.03 -0.04 7.13 7.02 3i9hB1 TRP 71 HH2 -0.09 0.06 -0.03 -0.04 7.19 7.09 3i9hB1 VAL 72 H -0.65 0.60 0.19 -0.55 8.24 7.84 3i9hB1 VAL 72 HA -0.29 0.08 0.42 -0.75 4.13 3.59 3i9hB1 VAL 72 HB -0.39 -0.05 -0.06 -0.04 2.12 1.58 3i9hB1 VAL 72 HG13 -0.62 0.03 -0.24 -0.04 0.97 0.10 3i9hB1 VAL 72 HG23 -0.67 0.11 -0.12 -0.04 0.95 0.23 3i9hB1 GLY 73 H -2.09 0.03 -0.32 -0.55 8.43 5.51 3i9hB1 GLY 73 HA2 -0.16 0.04 0.29 -0.51 4.01 3.66 3i9hB1 GLY 73 HA3 -0.26 0.21 0.84 -0.51 4.01 4.29 3i9hB1 ASN 74 H 0.14 0.16 0.13 -0.55 8.53 8.42 3i9hB1 ASN 74 HA 0.09 0.12 0.39 -0.75 4.76 4.60 3i9hB1 ASN 74 HB2 0.09 -0.04 0.13 -0.04 2.88 3.02 3i9hB1 ASN 74 HB3 0.09 0.08 0.02 -0.04 2.79 2.95 3i9hB1 ASN 74 HD21 0.12 0.02 0.03 -0.04 7.03 7.16 3i9hB1 ASN 74 HD22 0.11 0.01 0.05 -0.04 7.74 7.87 3i9hB1 ASP 75 H -0.07 0.02 -0.11 -0.55 8.40 7.69 3i9hB1 ASP 75 HA -0.00 0.12 0.37 -0.75 4.63 4.37 3i9hB1 ASP 75 HB2 0.04 -0.03 0.03 -0.04 2.71 2.72 3i9hB1 ASP 75 HB3 0.29 0.03 -0.02 -0.04 2.70 2.96 3i9hB1 ALA 76 H -0.65 0.00 -0.39 -0.55 8.40 6.82 3i9hB1 ALA 76 HA -2.00 0.14 0.47 -0.75 4.34 2.20 3i9hB1 ALA 76 HB3 -1.50 -0.00 -0.11 -0.04 1.41 -0.24 3i9hB1 ASN 77 H -0.57 0.40 -0.25 -0.55 8.53 7.56 3i9hB1 ASN 77 HA -0.50 0.01 0.36 -0.75 4.76 3.88 3i9hB1 ASN 77 HB2 -1.02 -0.01 0.07 -0.04 2.88 1.87 3i9hB1 ASN 77 HB3 -0.27 0.05 0.04 -0.04 2.79 2.57 3i9hB1 ASN 77 HD21 0.12 -0.01 -0.06 -0.04 7.03 7.04 3i9hB1 ASN 77 HD22 0.12 -0.01 -0.08 -0.04 7.74 7.74 3i9hB1 ASP 78 H -0.20 0.40 0.11 -0.55 8.40 8.16 3i9hB1 ASP 78 HA -0.02 -0.09 -0.07 -0.75 4.63 3.70 3i9hB1 ASP 78 HB2 -0.03 0.13 -0.13 -0.04 2.71 2.63 3i9hB1 ASP 78 HB3 0.02 0.09 0.14 -0.04 2.70 2.90 3i9hB1 LYS 79 H -0.10 0.16 -0.10 -0.55 8.42 7.82 3i9hB1 LYS 79 HA 0.07 0.21 1.00 -0.75 4.32 4.85 3i9hB1 LYS 79 HB2 -0.13 0.03 -0.05 -0.04 1.87 1.68 3i9hB1 LYS 79 HB3 0.30 -0.12 0.09 -0.04 1.79 2.02 3i9hB1 LYS 79 HG2 -0.17 0.30 -0.68 -0.04 1.46 0.87 3i9hB1 LYS 79 HG3 -0.12 0.16 -0.02 -0.04 1.46 1.44 3i9hB1 LYS 79 HD2 0.13 -0.16 0.02 -0.04 1.69 1.64 3i9hB1 LYS 79 HD3 0.04 0.14 -0.15 -0.04 1.68 1.67 3i9hB1 LYS 79 HE2 0.05 -0.14 -0.01 -0.04 2.99 2.85 3i9hB1 LYS 79 HE3 -0.02 0.14 -0.07 -0.04 2.99 3.00 3i9hB1 MET 80 H 0.05 -0.03 0.09 -0.55 8.47 8.04 3i9hB1 MET 80 HA 0.22 0.23 0.40 -0.75 4.52 4.62 3i9hB1 MET 80 HB2 0.11 0.02 0.06 -0.04 2.15 2.30 3i9hB1 MET 80 HB3 0.09 -0.15 0.12 -0.04 2.03 2.05 3i9hB1 MET 80 HG2 -0.00 0.01 -0.42 -0.04 2.63 2.17 3i9hB1 MET 80 HG3 0.12 0.09 -0.07 -0.04 2.56 2.66 3i9hB1 MET 80 HE3 -0.58 0.01 -0.17 -0.04 2.10 1.32 3i9hB1 THR 81 H 0.15 0.49 0.36 -0.55 8.28 8.73 3i9hB1 THR 81 HA 0.02 0.09 0.89 -0.75 4.39 4.64 3i9hB1 THR 81 HB 0.05 0.07 -0.39 -0.04 4.32 4.01 3i9hB1 THR 81 HG23 -0.02 -0.10 -0.04 -0.04 1.22 1.01 3i9hB1 SER 82 H 0.13 0.40 0.29 -0.55 8.46 8.73 3i9hB1 SER 82 HA 0.00 0.24 0.70 -0.75 4.49 4.68 3i9hB1 SER 82 HB2 -0.56 0.06 0.18 -0.04 3.95 3.59 3i9hB1 SER 82 HB3 -0.30 -0.25 0.12 -0.04 3.93 3.45 3i9hB1 VAL 83 H 0.36 0.59 0.32 -0.55 8.24 8.95 3i9hB1 VAL 83 HA 0.55 0.22 0.82 -0.75 4.13 4.96 3i9hB1 VAL 83 HB 0.16 0.02 -0.23 -0.04 2.12 2.03 3i9hB1 VAL 83 HG13 0.13 -0.00 -0.13 -0.04 0.97 0.92 3i9hB1 VAL 83 HG23 0.38 0.02 -0.25 -0.04 0.95 1.06 3i9hB1 LYS 84 H 0.40 0.65 0.33 -0.55 8.42 9.26 3i9hB1 LYS 84 HA 0.01 0.24 1.21 -0.75 4.32 5.02 3i9hB1 LYS 84 HB2 0.29 -0.01 0.18 -0.04 1.87 2.28 3i9hB1 LYS 84 HB3 -0.33 0.02 -0.01 -0.04 1.79 1.43 3i9hB1 LYS 84 HG2 -0.57 -0.01 0.03 -0.04 1.46 0.87 3i9hB1 LYS 84 HG3 -0.21 -0.05 -0.17 -0.04 1.46 0.99 3i9hB1 LYS 84 HD2 0.07 0.01 -0.04 -0.04 1.69 1.70 3i9hB1 LYS 84 HD3 -0.12 0.00 -0.04 -0.04 1.68 1.47 3i9hB1 LYS 84 HE2 -0.95 -0.03 -0.05 -0.04 2.99 1.92 3i9hB1 LYS 84 HE3 -1.15 0.00 -0.08 -0.04 2.99 1.72 3i9hB1 ILE 85 H -0.05 0.72 0.38 -0.55 8.25 8.75 3i9hB1 ILE 85 HA 0.17 0.26 1.13 -0.75 4.18 4.97 3i9hB1 ILE 85 HB 0.19 -0.01 0.16 -0.04 1.89 2.19 3i9hB1 ILE 85 HG12 0.36 0.01 -0.12 -0.04 1.49 1.70 3i9hB1 ILE 85 HG13 0.38 -0.10 -0.33 -0.04 1.21 1.11 3i9hB1 ILE 85 HG23 0.24 0.00 -0.24 -0.04 0.93 0.90 3i9hB1 ILE 85 HD13 0.41 0.03 -0.17 -0.04 0.88 1.11 3i9hB1 TYR 86 H 0.21 0.76 0.40 -0.55 8.29 9.10 3i9hB1 TYR 86 HA -0.18 0.18 1.02 -0.75 4.56 4.83 3i9hB1 TYR 86 HB2 -0.03 -0.04 0.12 -0.04 3.06 3.06 3i9hB1 TYR 86 HB3 -0.10 -0.04 0.09 -0.04 2.98 2.88 3i9hB1 TYR 86 HD2 -0.02 0.05 -0.08 -0.04 7.15 7.06 3i9hB1 TYR 86 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 3i9hB1 SER 87 H -0.30 0.19 0.13 -0.55 8.46 7.93 3i9hB1 SER 87 HA -1.83 0.18 0.63 -0.75 4.49 2.72 3i9hB1 SER 87 HB2 -0.51 0.07 0.16 -0.04 3.95 3.62 3i9hB1 SER 87 HB3 -1.12 0.02 0.06 -0.04 3.93 2.85 3i9hB1 THR 88 H -0.04 -0.11 -0.57 -0.55 8.28 7.01 3i9hB1 THR 88 HA 0.03 0.35 0.71 -0.75 4.39 4.72 3i9hB1 THR 88 HB -0.02 0.02 0.04 -0.04 4.32 4.32 3i9hB1 THR 88 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92