============================================================================= 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 -158.962 56.150 -37.637 -99.200 -91.000 PHE 9 1.000 -155.024 58.224 -41.575 -99.200 -91.000 TYR 19 0.840 -133.907 54.603 -34.795 -99.200 -91.000 PHE 46 1.000 -146.201 48.843 -45.974 -99.200 -91.000 TRP 66 1.040 -148.426 35.085 -31.755 -99.200 -91.000 TRP6 66 1.020 -146.563 34.041 -32.777 -99.200 -91.000 TYR 80 0.840 -156.291 45.589 -43.106 -99.200 -91.000 TYR 82 0.840 -145.852 47.513 -40.594 -99.200 -91.000 TYR 85 0.840 -151.529 43.264 -29.211 -99.200 -91.000 TYR 89 0.840 -147.099 56.037 -25.501 -99.200 -91.000 PHE 91 1.000 -157.241 57.143 -25.178 -99.200 -91.000 TYR 102 0.840 -149.081 61.325 -27.865 -99.200 -91.000 TYR 103 0.840 -153.042 52.830 -30.071 -99.200 -91.000 PHE 105 1.000 -148.924 49.807 -32.521 -99.200 -91.000 TYR 116 0.840 -163.417 60.464 -36.654 -99.200 -91.000 TYR 128 0.840 -154.165 41.925 -32.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3vI1 SER 2 HA 0.01 0.05 0.18 -0.75 4.49 3.97 3h3vI1 SER 2 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 3h3vI1 SER 2 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 3h3vI1 ASN 3 H 0.03 0.14 0.04 -0.55 8.53 8.20 3h3vI1 ASN 3 HA 0.02 0.12 0.69 -0.75 4.76 4.84 3h3vI1 ASN 3 HB2 0.04 0.14 0.13 -0.04 2.88 3.16 3h3vI1 ASN 3 HB3 0.03 -0.14 0.22 -0.04 2.79 2.87 3h3vI1 ASN 3 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 3h3vI1 ASN 3 HD22 0.04 0.04 0.05 -0.04 7.74 7.83 3h3vI1 THR 4 H 0.04 0.13 0.16 -0.55 8.28 8.07 3h3vI1 THR 4 HA 0.05 0.28 0.76 -0.75 4.39 4.72 3h3vI1 THR 4 HB 0.05 -0.04 -0.03 -0.04 4.32 4.26 3h3vI1 THR 4 HG23 0.07 -0.06 0.07 -0.04 1.22 1.26 3h3vI1 LEU 5 H 0.10 0.12 -0.06 -0.55 8.37 7.99 3h3vI1 LEU 5 HA 0.11 0.25 0.84 -0.75 4.35 4.80 3h3vI1 LEU 5 HB2 0.12 -0.08 -0.17 -0.04 1.64 1.47 3h3vI1 LEU 5 HB3 0.13 -0.02 -0.06 -0.04 1.64 1.64 3h3vI1 LEU 5 HG 0.09 -0.06 -0.57 -0.04 1.64 1.06 3h3vI1 LEU 5 HD13 0.12 -0.03 -0.03 -0.04 0.93 0.94 3h3vI1 LEU 5 HD23 0.09 0.09 0.02 -0.04 0.89 1.05 3h3vI1 PHE 6 H 0.16 0.04 0.04 -0.55 8.34 8.04 3h3vI1 PHE 6 HA 0.10 0.05 0.48 -0.75 4.62 4.49 3h3vI1 PHE 6 HB2 0.03 0.15 -0.22 -0.04 3.15 3.07 3h3vI1 PHE 6 HB3 0.03 -0.05 -0.09 -0.04 3.06 2.91 3h3vI1 PHE 6 HD2 0.08 0.03 -0.14 -0.04 7.28 7.21 3h3vI1 PHE 6 HE2 0.32 -0.05 -0.11 -0.04 7.38 7.50 3h3vI1 PHE 6 HZ 0.31 -0.03 -0.06 -0.04 7.32 7.49 3h3vI1 ASP 7 H -0.34 0.16 0.14 -0.55 8.40 7.82 3h3vI1 ASP 7 HA -0.08 0.24 0.96 -0.75 4.63 5.00 3h3vI1 ASP 7 HB2 -0.10 -0.06 0.09 -0.04 2.71 2.59 3h3vI1 ASP 7 HB3 -0.13 0.04 -0.05 -0.04 2.70 2.52 3h3vI1 ASP 8 H -0.04 0.33 0.28 -0.55 8.40 8.42 3h3vI1 ASP 8 HA -0.19 0.05 0.32 -0.75 4.63 4.05 3h3vI1 ASP 8 HB2 -0.55 0.19 -0.28 -0.04 2.71 2.03 3h3vI1 ASP 8 HB3 -0.02 0.01 -0.13 -0.04 2.70 2.52 3h3vI1 ILE 9 H -0.30 0.19 0.09 -0.55 8.25 7.68 3h3vI1 ILE 9 HA 0.17 0.32 0.72 -0.75 4.18 4.63 3h3vI1 ILE 9 HB -0.04 -0.05 0.08 -0.04 1.89 1.83 3h3vI1 ILE 9 HG12 0.04 0.06 -0.02 -0.04 1.49 1.53 3h3vI1 ILE 9 HG13 -0.02 -0.18 -0.86 -0.04 1.21 0.10 3h3vI1 ILE 9 HG23 0.05 0.04 -0.31 -0.04 0.93 0.67 3h3vI1 ILE 9 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 3h3vI1 PHE 10 H 0.51 0.54 0.22 -0.55 8.34 9.06 3h3vI1 PHE 10 HA 0.04 0.25 1.02 -0.75 4.62 5.17 3h3vI1 PHE 10 HB2 0.04 -0.03 -0.09 -0.04 3.15 3.03 3h3vI1 PHE 10 HB3 0.04 -0.04 -0.05 -0.04 3.06 2.96 3h3vI1 PHE 10 HD2 0.06 0.05 -0.37 -0.04 7.28 6.98 3h3vI1 PHE 10 HE2 0.19 0.06 -0.24 -0.04 7.38 7.34 3h3vI1 PHE 10 HZ 0.62 0.00 -0.15 -0.04 7.32 7.75 3h3vI1 GLN 11 H 0.20 0.22 0.32 -0.55 8.47 8.66 3h3vI1 GLN 11 HA 0.10 0.46 1.09 -0.75 4.36 5.25 3h3vI1 GLN 11 HB2 0.06 0.07 -0.12 -0.04 2.15 2.11 3h3vI1 GLN 11 HB3 0.06 -0.02 0.11 -0.04 2.02 2.13 3h3vI1 GLN 11 HG2 0.04 -0.03 -0.14 -0.04 2.40 2.23 3h3vI1 GLN 11 HG3 0.05 -0.04 -0.01 -0.04 2.39 2.34 3h3vI1 GLN 11 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 3h3vI1 GLN 11 HE22 0.03 -0.02 -0.17 -0.04 7.69 7.49 3h3vI1 VAL 12 H 0.07 0.17 0.20 -0.55 8.24 8.13 3h3vI1 VAL 12 HA 0.04 0.12 0.30 -0.75 4.13 3.84 3h3vI1 VAL 12 HB 0.03 -0.09 0.18 -0.04 2.12 2.19 3h3vI1 VAL 12 HG13 0.02 0.00 -0.30 -0.04 0.97 0.65 3h3vI1 VAL 12 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 3h3vI1 SER 13 H 0.04 0.39 0.71 -0.55 8.46 9.06 3h3vI1 SER 13 HA 0.02 -0.01 0.43 -0.75 4.49 4.18 3h3vI1 SER 13 HB2 0.02 -0.04 0.11 -0.04 3.95 4.00 3h3vI1 SER 13 HB3 0.03 -0.02 0.21 -0.04 3.93 4.11 3h3vI1 GLU 14 H 0.01 0.29 -0.02 -0.55 8.60 8.34 3h3vI1 GLU 14 HA 0.01 0.05 0.51 -0.75 4.29 4.11 3h3vI1 GLU 14 HB2 0.01 0.15 -0.22 -0.04 2.09 1.99 3h3vI1 GLU 14 HB3 0.01 -0.06 -0.07 -0.04 1.99 1.82 3h3vI1 GLU 14 HG2 0.00 0.15 -0.19 -0.04 2.34 2.26 3h3vI1 GLU 14 HG3 0.00 -0.02 0.14 -0.04 2.34 2.42 3h3vI1 VAL 15 H 0.00 0.16 0.16 -0.55 8.24 8.02 3h3vI1 VAL 15 HA 0.01 0.12 0.77 -0.75 4.13 4.27 3h3vI1 VAL 15 HB 0.00 -0.03 0.05 -0.04 2.12 2.10 3h3vI1 VAL 15 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 3h3vI1 VAL 15 HG23 0.00 0.07 -0.17 -0.04 0.95 0.80 3h3vI1 ASP 16 H 0.01 0.34 0.15 -0.55 8.40 8.36 3h3vI1 ASP 16 HA 0.00 0.21 0.92 -0.75 4.63 5.00 3h3vI1 ASP 16 HB2 -0.00 0.04 -0.20 -0.04 2.71 2.51 3h3vI1 ASP 16 HB3 0.00 0.11 0.17 -0.04 2.70 2.94 3h3vI1 PRO 17 HA 0.03 0.20 0.85 -0.51 4.44 5.02 3h3vI1 PRO 17 HB2 0.03 -0.02 0.13 -0.04 2.28 2.38 3h3vI1 PRO 17 HB3 0.03 0.08 -0.06 -0.04 2.02 2.03 3h3vI1 PRO 17 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 3h3vI1 PRO 17 HG3 0.01 0.08 0.02 -0.04 2.03 2.09 3h3vI1 PRO 17 HD2 -0.01 0.13 0.13 -0.04 3.68 3.90 3h3vI1 PRO 17 HD3 0.00 0.19 -0.00 -0.04 3.65 3.80 3h3vI1 GLY 18 H -0.11 0.20 -0.05 -0.55 8.43 7.92 3h3vI1 GLY 18 HA2 -0.07 0.12 0.53 -0.51 4.01 4.08 3h3vI1 GLY 18 HA3 -0.15 0.04 0.37 -0.51 4.01 3.77 3h3vI1 ARG 19 H -0.02 0.44 0.18 -0.55 8.46 8.51 3h3vI1 ARG 19 HA 0.03 0.02 0.30 -0.75 4.34 3.94 3h3vI1 ARG 19 HB2 -0.08 0.37 0.18 -0.04 1.90 2.34 3h3vI1 ARG 19 HB3 0.05 -0.04 0.27 -0.04 1.80 2.05 3h3vI1 ARG 19 HG2 -0.03 -0.05 -0.14 -0.04 1.67 1.41 3h3vI1 ARG 19 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.59 3h3vI1 ARG 19 HD2 0.02 -0.00 0.05 -0.04 3.22 3.25 3h3vI1 ARG 19 HD3 0.01 -0.00 0.06 -0.04 3.22 3.25 3h3vI1 TYR 20 H 0.11 0.13 -0.40 -0.55 8.29 7.58 3h3vI1 TYR 20 HA 0.01 0.21 0.96 -0.75 4.56 4.98 3h3vI1 TYR 20 HB2 0.01 -0.03 0.12 -0.04 3.06 3.12 3h3vI1 TYR 20 HB3 0.01 -0.06 0.21 -0.04 2.98 3.11 3h3vI1 TYR 20 HD2 0.01 0.19 -0.15 -0.04 7.15 7.16 3h3vI1 TYR 20 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 3h3vI1 ASN 21 H 0.10 0.25 -0.05 -0.55 8.53 8.28 3h3vI1 ASN 21 HA 0.05 0.08 0.24 -0.75 4.76 4.38 3h3vI1 ASN 21 HB2 0.02 0.01 0.00 -0.04 2.88 2.87 3h3vI1 ASN 21 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 3h3vI1 ASN 21 HD21 0.03 0.01 -0.00 -0.04 7.03 7.02 3h3vI1 ASN 21 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 3h3vI1 LYS 22 H 0.03 -0.03 -0.61 -0.55 8.42 7.26 3h3vI1 LYS 22 HA 0.02 0.24 0.73 -0.75 4.32 4.55 3h3vI1 LYS 22 HB2 -0.03 -0.02 -0.09 -0.04 1.87 1.69 3h3vI1 LYS 22 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 3h3vI1 LYS 22 HG2 -0.00 0.15 -0.05 -0.04 1.46 1.52 3h3vI1 LYS 22 HG3 -0.00 -0.11 -0.56 -0.04 1.46 0.75 3h3vI1 LYS 22 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.52 3h3vI1 LYS 22 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 3h3vI1 LYS 22 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 3h3vI1 LYS 22 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.86 3h3vI1 VAL 23 H 0.07 0.35 0.08 -0.55 8.24 8.19 3h3vI1 VAL 23 HA 0.07 -0.13 0.78 -0.75 4.13 4.10 3h3vI1 VAL 23 HB -0.01 -0.04 -0.09 -0.04 2.12 1.94 3h3vI1 VAL 23 HG13 0.10 0.01 -0.39 -0.04 0.97 0.64 3h3vI1 VAL 23 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 3h3vI1 CYS 24 H 0.09 0.67 0.34 -0.55 8.50 9.06 3h3vI1 CYS 24 HA 0.11 0.20 1.13 -0.75 4.58 5.27 3h3vI1 CYS 24 HB2 0.05 -0.00 0.03 -0.04 2.97 3.01 3h3vI1 CYS 24 HB3 0.04 -0.00 -0.07 -0.04 2.97 2.90 3h3vI1 ARG 25 H 0.05 0.42 0.36 -0.55 8.46 8.74 3h3vI1 ARG 25 HA 0.05 0.06 0.73 -0.75 4.34 4.42 3h3vI1 ARG 25 HB2 0.06 -0.03 0.08 -0.04 1.90 1.96 3h3vI1 ARG 25 HB3 0.02 0.00 0.17 -0.04 1.80 1.95 3h3vI1 ARG 25 HG2 0.01 0.07 -0.28 -0.04 1.67 1.43 3h3vI1 ARG 25 HG3 0.03 -0.07 -0.17 -0.04 1.67 1.42 3h3vI1 ARG 25 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 3h3vI1 ARG 25 HD3 0.03 0.01 -0.09 -0.04 3.22 3.12 3h3vI1 ILE 26 H 0.00 0.78 0.32 -0.55 8.25 8.81 3h3vI1 ILE 26 HA 0.01 0.29 1.10 -0.75 4.18 4.81 3h3vI1 ILE 26 HB 0.01 0.13 0.05 -0.04 1.89 2.03 3h3vI1 ILE 26 HG12 0.01 0.06 -0.07 -0.04 1.49 1.44 3h3vI1 ILE 26 HG13 0.02 -0.08 -0.21 -0.04 1.21 0.89 3h3vI1 ILE 26 HG23 -0.01 -0.06 -0.25 -0.04 0.93 0.58 3h3vI1 ILE 26 HD13 0.02 0.03 -0.16 -0.04 0.88 0.72 3h3vI1 GLU 27 H -0.00 0.38 0.23 -0.55 8.60 8.66 3h3vI1 GLU 27 HA -0.03 0.25 1.01 -0.75 4.29 4.76 3h3vI1 GLU 27 HB2 0.00 -0.06 0.17 -0.04 2.09 2.17 3h3vI1 GLU 27 HB3 -0.00 0.07 0.13 -0.04 1.99 2.15 3h3vI1 GLU 27 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 3h3vI1 GLU 27 HG3 -0.01 -0.11 -0.74 -0.04 2.34 1.44 3h3vI1 ALA 28 H -0.03 0.44 0.21 -0.55 8.40 8.47 3h3vI1 ALA 28 HA 0.06 0.16 1.07 -0.75 4.34 4.88 3h3vI1 ALA 28 HB3 0.07 -0.06 -0.24 -0.04 1.41 1.14 3h3vI1 ALA 29 H 0.16 0.19 0.36 -0.55 8.40 8.56 3h3vI1 ALA 29 HA 0.22 0.23 1.03 -0.75 4.34 5.06 3h3vI1 ALA 29 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 3h3vI1 SER 30 H 0.09 0.60 0.29 -0.55 8.46 8.89 3h3vI1 SER 30 HA -0.43 0.10 0.72 -0.75 4.49 4.12 3h3vI1 SER 30 HB2 -0.24 0.02 0.10 -0.04 3.95 3.78 3h3vI1 SER 30 HB3 -0.03 0.22 0.31 -0.04 3.93 4.38 3h3vI1 THR 31 H -0.21 0.37 0.20 -0.55 8.28 8.09 3h3vI1 THR 31 HA -0.05 0.14 0.63 -0.75 4.39 4.36 3h3vI1 THR 31 HB -0.08 0.03 0.24 -0.04 4.32 4.47 3h3vI1 THR 31 HG23 -0.03 -0.01 0.09 -0.04 1.22 1.22 3h3vI1 THR 32 H -0.08 0.36 -0.93 -0.55 8.28 7.08 3h3vI1 THR 32 HA -0.07 0.13 0.50 -0.75 4.39 4.19 3h3vI1 THR 32 HB -0.10 -0.24 0.17 -0.04 4.32 4.11 3h3vI1 THR 32 HG23 -0.12 0.01 0.03 -0.04 1.22 1.09 3h3vI1 GLN 33 H -0.03 0.10 0.15 -0.55 8.47 8.15 3h3vI1 GLN 33 HA 0.00 0.17 0.66 -0.75 4.36 4.44 3h3vI1 GLN 33 HB2 0.12 0.02 0.26 -0.04 2.15 2.51 3h3vI1 GLN 33 HB3 0.08 -0.21 0.14 -0.04 2.02 2.00 3h3vI1 GLN 33 HG2 0.13 0.02 0.06 -0.04 2.40 2.57 3h3vI1 GLN 33 HG3 0.02 0.08 0.06 -0.04 2.39 2.51 3h3vI1 GLN 33 HE21 -0.70 0.04 0.02 -0.04 6.97 6.29 3h3vI1 GLN 33 HE22 -0.07 0.01 0.01 -0.04 7.69 7.60 3h3vI1 ASP 34 H 0.01 0.19 0.19 -0.55 8.40 8.24 3h3vI1 ASP 34 HA 0.02 0.23 0.59 -0.75 4.63 4.71 3h3vI1 ASP 34 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 3h3vI1 ASP 34 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 3h3vI1 GLN 35 H 0.05 -0.18 -0.53 -0.55 8.47 7.26 3h3vI1 GLN 35 HA 0.03 0.20 0.69 -0.75 4.36 4.53 3h3vI1 GLN 35 HB2 0.07 -0.07 0.03 -0.04 2.15 2.14 3h3vI1 GLN 35 HB3 0.04 0.09 0.02 -0.04 2.02 2.12 3h3vI1 GLN 35 HG2 0.03 0.08 -0.05 -0.04 2.40 2.43 3h3vI1 GLN 35 HG3 0.04 -0.19 -0.03 -0.04 2.39 2.17 3h3vI1 GLN 35 HE21 0.05 0.03 -0.00 -0.04 6.97 7.00 3h3vI1 GLN 35 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 3h3vI1 CYS 36 H 0.09 -0.12 -0.03 -0.55 8.50 7.89 3h3vI1 CYS 36 HA 0.08 0.30 0.41 -0.75 4.58 4.61 3h3vI1 CYS 36 HB2 0.20 -0.12 0.29 -0.04 2.97 3.29 3h3vI1 CYS 36 HB3 0.11 -0.05 0.30 -0.04 2.97 3.29 3h3vI1 LYS 37 H 0.05 0.11 0.31 -0.55 8.42 8.33 3h3vI1 LYS 37 HA 0.11 0.12 0.93 -0.75 4.32 4.73 3h3vI1 LYS 37 HB2 -0.01 -0.04 -0.00 -0.04 1.87 1.78 3h3vI1 LYS 37 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 3h3vI1 LYS 37 HG2 0.04 -0.02 -0.12 -0.04 1.46 1.32 3h3vI1 LYS 37 HG3 0.03 0.41 0.01 -0.04 1.46 1.87 3h3vI1 LYS 37 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 3h3vI1 LYS 37 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 3h3vI1 LYS 37 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 3h3vI1 LYS 37 HE3 0.01 0.08 0.03 -0.04 2.99 3.07 3h3vI1 LEU 38 H 0.02 0.43 0.37 -0.55 8.37 8.64 3h3vI1 LEU 38 HA -0.13 0.42 0.85 -0.75 4.35 4.74 3h3vI1 LEU 38 HB2 -0.31 0.01 -0.26 -0.04 1.64 1.04 3h3vI1 LEU 38 HB3 -0.26 -0.14 -0.04 -0.04 1.64 1.16 3h3vI1 LEU 38 HG -0.25 -0.00 -0.20 -0.04 1.64 1.15 3h3vI1 LEU 38 HD13 -0.30 0.16 0.06 -0.04 0.93 0.81 3h3vI1 LEU 38 HD23 -0.72 -0.03 -0.19 -0.04 0.89 -0.08 3h3vI1 THR 39 H -0.14 0.53 0.41 -0.55 8.28 8.54 3h3vI1 THR 39 HA -0.05 0.31 1.08 -0.75 4.39 4.97 3h3vI1 THR 39 HB -0.06 -0.12 0.09 -0.04 4.32 4.19 3h3vI1 THR 39 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.14 3h3vI1 LEU 40 H -0.04 0.79 0.32 -0.55 8.37 8.90 3h3vI1 LEU 40 HA -0.01 0.10 0.65 -0.75 4.35 4.33 3h3vI1 LEU 40 HB2 -0.13 0.07 -0.18 -0.04 1.64 1.35 3h3vI1 LEU 40 HB3 -0.12 -0.07 -0.12 -0.04 1.64 1.29 3h3vI1 LEU 40 HG -0.14 0.08 -0.44 -0.04 1.64 1.09 3h3vI1 LEU 40 HD13 -0.08 0.03 0.13 -0.04 0.93 0.96 3h3vI1 LEU 40 HD23 -0.29 -0.02 -0.14 -0.04 0.89 0.40 3h3vI1 ASP 41 H 0.05 0.43 0.16 -0.55 8.40 8.49 3h3vI1 ASP 41 HA 0.06 0.02 0.59 -0.75 4.63 4.55 3h3vI1 ASP 41 HB2 0.10 -0.02 0.22 -0.04 2.71 2.96 3h3vI1 ASP 41 HB3 0.10 0.03 -0.02 -0.04 2.70 2.77 3h3vI1 ILE 42 H 0.07 0.86 0.36 -0.55 8.25 8.99 3h3vI1 ILE 42 HA 0.10 0.11 0.91 -0.75 4.18 4.54 3h3vI1 ILE 42 HB 0.05 0.04 -0.06 -0.04 1.89 1.88 3h3vI1 ILE 42 HG12 -0.53 -0.04 -0.03 -0.04 1.49 0.85 3h3vI1 ILE 42 HG13 -0.17 0.13 -0.58 -0.04 1.21 0.54 3h3vI1 ILE 42 HG23 0.44 -0.03 -0.36 -0.04 0.93 0.95 3h3vI1 ILE 42 HD13 -0.18 -0.00 -0.18 -0.04 0.88 0.48 3h3vI1 ASN 43 H 0.42 0.18 0.12 -0.55 8.53 8.71 3h3vI1 ASN 43 HA 0.10 0.11 0.58 -0.75 4.76 4.80 3h3vI1 ASN 43 HB2 0.10 0.05 0.17 -0.04 2.88 3.16 3h3vI1 ASN 43 HB3 -0.01 0.05 0.24 -0.04 2.79 3.03 3h3vI1 ASN 43 HD21 -0.03 0.04 0.03 -0.04 7.03 7.03 3h3vI1 ASN 43 HD22 -0.02 0.05 0.05 -0.04 7.74 7.77 3h3vI1 VAL 44 H 0.08 0.16 0.31 -0.55 8.24 8.23 3h3vI1 VAL 44 HA 0.04 0.30 0.32 -0.75 4.13 4.04 3h3vI1 VAL 44 HB 0.04 -0.01 -0.11 -0.04 2.12 1.99 3h3vI1 VAL 44 HG13 -0.01 -0.03 0.08 -0.04 0.97 0.96 3h3vI1 VAL 44 HG23 0.06 0.04 0.06 -0.04 0.95 1.07 3h3vI1 GLU 45 H 0.03 -0.07 -0.55 -0.55 8.60 7.47 3h3vI1 GLU 45 HA -0.00 0.23 0.86 -0.75 4.29 4.62 3h3vI1 GLU 45 HB2 0.01 0.03 0.02 -0.04 2.09 2.11 3h3vI1 GLU 45 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 3h3vI1 GLU 45 HG2 -0.00 0.00 -0.03 -0.04 2.34 2.26 3h3vI1 GLU 45 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 3h3vI1 LEU 46 H -0.01 -0.04 -0.02 -0.55 8.37 7.75 3h3vI1 LEU 46 HA -0.01 0.14 0.62 -0.75 4.35 4.34 3h3vI1 LEU 46 HB2 -0.12 -0.06 0.12 -0.04 1.64 1.54 3h3vI1 LEU 46 HB3 -0.14 0.06 0.02 -0.04 1.64 1.55 3h3vI1 LEU 46 HG -0.04 -0.05 -0.02 -0.04 1.64 1.49 3h3vI1 LEU 46 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 3h3vI1 LEU 46 HD23 -0.04 0.02 0.04 -0.04 0.89 0.87 3h3vI1 PHE 47 H 0.07 0.12 -0.26 -0.55 8.34 7.72 3h3vI1 PHE 47 HA -0.00 0.14 0.56 -0.75 4.62 4.57 3h3vI1 PHE 47 HB2 -0.11 0.15 -0.01 -0.04 3.15 3.14 3h3vI1 PHE 47 HB3 -0.02 -0.08 0.08 -0.04 3.06 3.00 3h3vI1 PHE 47 HD2 0.24 -0.04 -0.01 -0.04 7.28 7.43 3h3vI1 PHE 47 HE2 0.08 -0.06 -0.13 -0.04 7.38 7.23 3h3vI1 PHE 47 HZ 0.08 -0.12 -0.17 -0.04 7.32 7.07 3h3vI1 PRO 48 HA -0.14 0.04 0.33 -0.51 4.44 4.17 3h3vI1 PRO 48 HB2 -0.17 -0.02 -0.08 -0.04 2.28 1.97 3h3vI1 PRO 48 HB3 -0.10 -0.00 0.03 -0.04 2.02 1.91 3h3vI1 PRO 48 HG2 -0.06 0.01 -0.03 -0.04 2.03 1.91 3h3vI1 PRO 48 HG3 -0.06 0.14 -0.08 -0.04 2.03 1.99 3h3vI1 PRO 48 HD2 -0.13 0.10 0.02 -0.04 3.68 3.63 3h3vI1 PRO 48 HD3 -0.03 0.18 -0.30 -0.04 3.65 3.46 3h3vI1 VAL 49 H -0.12 0.15 0.04 -0.55 8.24 7.75 3h3vI1 VAL 49 HA -0.22 0.12 0.58 -0.75 4.13 3.85 3h3vI1 VAL 49 HB -0.04 -0.08 -0.00 -0.04 2.12 1.96 3h3vI1 VAL 49 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 3h3vI1 VAL 49 HG23 -0.19 0.05 -0.35 -0.04 0.95 0.42 3h3vI1 ALA 50 H -0.07 0.18 0.00 -0.55 8.40 7.96 3h3vI1 ALA 50 HA -0.02 0.08 0.67 -0.75 4.34 4.31 3h3vI1 ALA 50 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 3h3vI1 ALA 51 H -0.00 0.06 0.13 -0.55 8.40 8.04 3h3vI1 ALA 51 HA 0.01 -0.00 0.31 -0.75 4.34 3.91 3h3vI1 ALA 51 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3h3vI1 GLN 52 H 0.02 0.66 0.24 -0.55 8.47 8.85 3h3vI1 GLN 52 HA 0.03 -0.18 0.29 -0.75 4.36 3.75 3h3vI1 GLN 52 HB2 0.02 0.21 0.02 -0.04 2.15 2.36 3h3vI1 GLN 52 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.93 3h3vI1 GLN 52 HG2 0.02 -0.03 -0.11 -0.04 2.40 2.24 3h3vI1 GLN 52 HG3 0.02 0.03 -0.17 -0.04 2.39 2.23 3h3vI1 GLN 52 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3h3vI1 GLN 52 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 3h3vI1 ASP 53 H 0.05 -0.07 0.26 -0.55 8.40 8.10 3h3vI1 ASP 53 HA 0.04 0.12 0.53 -0.75 4.63 4.56 3h3vI1 ASP 53 HB2 0.05 -0.04 -0.17 -0.04 2.71 2.50 3h3vI1 ASP 53 HB3 0.07 -0.02 -0.10 -0.04 2.70 2.61 3h3vI1 SER 54 H 0.05 0.17 0.10 -0.55 8.46 8.23 3h3vI1 SER 54 HA 0.07 0.24 0.52 -0.75 4.49 4.56 3h3vI1 SER 54 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 3h3vI1 SER 54 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 3h3vI1 LEU 55 H 0.12 0.60 0.13 -0.55 8.37 8.68 3h3vI1 LEU 55 HA 0.14 0.15 0.66 -0.75 4.35 4.54 3h3vI1 LEU 55 HB2 0.13 -0.04 0.04 -0.04 1.64 1.73 3h3vI1 LEU 55 HB3 0.11 0.05 -0.12 -0.04 1.64 1.63 3h3vI1 LEU 55 HG 0.16 -0.06 -0.17 -0.04 1.64 1.53 3h3vI1 LEU 55 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 3h3vI1 LEU 55 HD23 0.33 0.04 -0.11 -0.04 0.89 1.11 3h3vI1 THR 56 H 0.11 0.37 0.41 -0.55 8.28 8.63 3h3vI1 THR 56 HA 0.15 0.21 0.87 -0.75 4.39 4.86 3h3vI1 THR 56 HB 0.14 -0.18 0.17 -0.04 4.32 4.42 3h3vI1 THR 56 HG23 0.09 0.02 0.06 -0.04 1.22 1.35 3h3vI1 VAL 57 H 0.25 0.34 0.13 -0.55 8.24 8.42 3h3vI1 VAL 57 HA 0.07 0.49 1.16 -0.75 4.13 5.10 3h3vI1 VAL 57 HB 0.40 -0.09 -0.07 -0.04 2.12 2.32 3h3vI1 VAL 57 HG13 -0.12 0.02 -0.08 -0.04 0.97 0.74 3h3vI1 VAL 57 HG23 0.02 0.02 -0.36 -0.04 0.95 0.58 3h3vI1 THR 58 H -0.00 0.46 0.35 -0.55 8.28 8.54 3h3vI1 THR 58 HA 0.20 0.56 1.15 -0.75 4.39 5.55 3h3vI1 THR 58 HB -0.13 0.03 -0.01 -0.04 4.32 4.17 3h3vI1 THR 58 HG23 0.09 0.02 0.14 -0.04 1.22 1.43 3h3vI1 ILE 59 H 0.12 -0.01 0.25 -0.55 8.25 8.06 3h3vI1 ILE 59 HA 0.04 0.45 0.79 -0.75 4.18 4.70 3h3vI1 ILE 59 HB 0.13 -0.15 -0.12 -0.04 1.89 1.71 3h3vI1 ILE 59 HG12 -0.11 0.16 -0.16 -0.04 1.49 1.34 3h3vI1 ILE 59 HG13 0.04 -0.06 -0.55 -0.04 1.21 0.60 3h3vI1 ILE 59 HG23 0.06 -0.03 0.02 -0.04 0.93 0.94 3h3vI1 ILE 59 HD13 -0.32 -0.00 -0.16 -0.04 0.88 0.36 3h3vI1 ALA 60 H 0.11 0.12 0.05 -0.55 8.40 8.14 3h3vI1 ALA 60 HA 0.11 0.03 0.23 -0.75 4.34 3.95 3h3vI1 ALA 60 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 3h3vI1 SER 61 H 0.08 0.23 0.01 -0.55 8.46 8.23 3h3vI1 SER 61 HA 0.23 0.13 1.04 -0.75 4.49 5.14 3h3vI1 SER 61 HB2 0.15 0.04 0.00 -0.04 3.95 4.11 3h3vI1 SER 61 HB3 0.15 -0.05 -0.19 -0.04 3.93 3.80 3h3vI1 SER 62 H -0.28 0.35 0.10 -0.55 8.46 8.09 3h3vI1 SER 62 HA -0.10 0.07 0.29 -0.75 4.49 3.99 3h3vI1 SER 62 HB2 -0.02 0.31 0.15 -0.04 3.95 4.34 3h3vI1 SER 62 HB3 -0.05 0.04 -0.17 -0.04 3.93 3.71 3h3vI1 LEU 63 H -0.08 0.15 0.06 -0.55 8.37 7.94 3h3vI1 LEU 63 HA -0.10 0.11 0.13 -0.75 4.35 3.73 3h3vI1 LEU 63 HB2 -0.04 0.05 0.04 -0.04 1.64 1.64 3h3vI1 LEU 63 HB3 -0.04 -0.09 0.05 -0.04 1.64 1.52 3h3vI1 LEU 63 HG -0.04 0.07 0.09 -0.04 1.64 1.72 3h3vI1 LEU 63 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 3h3vI1 LEU 63 HD23 -0.04 -0.00 0.07 -0.04 0.89 0.88 3h3vI1 THR 76 HA 0.06 -0.09 0.18 -0.75 4.39 3.78 3h3vI1 THR 76 HB 0.12 0.04 0.21 -0.04 4.32 4.65 3h3vI1 THR 76 HG23 0.08 0.00 0.11 -0.04 1.22 1.36 3h3vI1 ARG 77 H 0.06 0.02 0.06 -0.55 8.46 8.04 3h3vI1 ARG 77 HA 0.06 -0.12 0.40 -0.75 4.34 3.92 3h3vI1 ARG 77 HB2 0.06 0.20 -0.12 -0.04 1.90 1.99 3h3vI1 ARG 77 HB3 0.05 -0.07 0.05 -0.04 1.80 1.79 3h3vI1 ARG 77 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 3h3vI1 ARG 77 HG3 0.04 -0.08 -0.16 -0.04 1.67 1.44 3h3vI1 ARG 77 HD2 0.03 0.06 -0.10 -0.04 3.22 3.17 3h3vI1 ARG 77 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.14 3h3vI1 SER 78 H 0.07 -0.02 0.10 -0.55 8.46 8.06 3h3vI1 SER 78 HA 0.14 0.02 0.25 -0.75 4.49 4.15 3h3vI1 SER 78 HB2 0.13 0.03 0.07 -0.04 3.95 4.14 3h3vI1 SER 78 HB3 0.08 -0.03 0.12 -0.04 3.93 4.06 3h3vI1 TRP 79 H 0.33 0.10 0.14 -0.55 7.97 7.99 3h3vI1 TRP 79 HA 0.06 0.18 0.84 -0.75 4.62 4.94 3h3vI1 TRP 79 HB2 0.08 0.04 0.02 -0.04 3.23 3.32 3h3vI1 TRP 79 HB3 0.05 -0.09 0.15 -0.04 3.23 3.30 3h3vI1 TRP 79 HD1 0.12 0.00 0.03 -0.04 7.22 7.33 3h3vI1 TRP 79 HE1 0.10 -0.02 0.00 -0.04 10.20 10.24 3h3vI1 TRP 79 HE3 0.03 -0.09 -0.10 -0.04 7.59 7.39 3h3vI1 TRP 79 HZ2 0.05 -0.03 -0.02 -0.04 7.44 7.39 3h3vI1 TRP 79 HZ3 0.02 -0.09 -0.10 -0.04 7.13 6.92 3h3vI1 TRP 79 HH2 0.03 -0.08 -0.06 -0.04 7.19 7.04 3h3vI1 ARG 80 H -0.40 0.16 0.12 -0.55 8.46 7.78 3h3vI1 ARG 80 HA -0.26 0.11 0.67 -0.75 4.34 4.10 3h3vI1 ARG 80 HB2 -0.30 0.04 0.03 -0.04 1.90 1.64 3h3vI1 ARG 80 HB3 -0.23 -0.02 -0.03 -0.04 1.80 1.48 3h3vI1 ARG 80 HG2 -0.09 -0.02 -0.13 -0.04 1.67 1.39 3h3vI1 ARG 80 HG3 -0.11 0.04 -0.08 -0.04 1.67 1.48 3h3vI1 ARG 80 HD2 -0.10 0.01 -0.05 -0.04 3.22 3.05 3h3vI1 ARG 80 HD3 -0.08 -0.03 -0.06 -0.04 3.22 3.01 3h3vI1 PRO 81 HA -0.49 0.08 0.35 -0.51 4.44 3.87 3h3vI1 PRO 81 HB2 -0.11 -0.04 0.13 -0.04 2.28 2.22 3h3vI1 PRO 81 HB3 -0.05 0.01 0.15 -0.04 2.02 2.08 3h3vI1 PRO 81 HG2 -0.05 0.00 0.07 -0.04 2.03 2.01 3h3vI1 PRO 81 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 3h3vI1 PRO 81 HD2 -0.16 0.07 0.08 -0.04 3.68 3.62 3h3vI1 PRO 81 HD3 -0.15 0.14 0.22 -0.04 3.65 3.81 3h3vI1 PRO 82 HA -0.10 0.21 0.57 -0.51 4.44 4.61 3h3vI1 PRO 82 HB2 -0.03 -0.03 0.10 -0.04 2.28 2.27 3h3vI1 PRO 82 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 3h3vI1 PRO 82 HG2 -0.05 -0.12 0.15 -0.04 2.03 1.98 3h3vI1 PRO 82 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 3h3vI1 PRO 82 HD2 -0.06 0.09 0.17 -0.04 3.68 3.83 3h3vI1 PRO 82 HD3 -0.03 0.14 0.13 -0.04 3.65 3.85 3h3vI1 GLN 83 H -0.05 0.15 0.05 -0.55 8.47 8.06 3h3vI1 GLN 83 HA -0.05 0.02 0.37 -0.75 4.36 3.95 3h3vI1 GLN 83 HB2 -0.11 0.15 -0.47 -0.04 2.15 1.68 3h3vI1 GLN 83 HB3 -0.07 0.06 -0.06 -0.04 2.02 1.91 3h3vI1 GLN 83 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.33 3h3vI1 GLN 83 HG3 -0.06 -0.03 -0.07 -0.04 2.39 2.18 3h3vI1 GLN 83 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.87 3h3vI1 GLN 83 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 3h3vI1 ALA 84 H -0.08 1.35 -0.19 -0.55 8.40 8.93 3h3vI1 ALA 84 HA -0.04 0.02 0.08 -0.75 4.34 3.65 3h3vI1 ALA 84 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 3h3vI1 GLY 85 H -0.03 0.17 -1.17 -0.55 8.43 6.86 3h3vI1 GLY 85 HA2 -0.01 0.07 0.41 -0.51 4.01 3.97 3h3vI1 GLY 85 HA3 -0.01 -0.03 0.22 -0.51 4.01 3.68 3h3vI1 ASP 86 H -0.02 0.39 -0.11 -0.55 8.40 8.11 3h3vI1 ASP 86 HA -0.01 0.17 0.75 -0.75 4.63 4.79 3h3vI1 ASP 86 HB2 -0.02 0.01 0.15 -0.04 2.71 2.82 3h3vI1 ASP 86 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.76 3h3vI1 ARG 87 H -0.02 0.51 -0.19 -0.55 8.46 8.21 3h3vI1 ARG 87 HA -0.02 0.04 0.48 -0.75 4.34 4.09 3h3vI1 ARG 87 HB2 -0.03 -0.09 -0.08 -0.04 1.90 1.65 3h3vI1 ARG 87 HB3 -0.03 0.03 0.12 -0.04 1.80 1.88 3h3vI1 ARG 87 HG2 -0.03 -0.06 0.11 -0.04 1.67 1.65 3h3vI1 ARG 87 HG3 -0.03 0.23 -0.15 -0.04 1.67 1.67 3h3vI1 ARG 87 HD2 -0.06 -0.07 -0.17 -0.04 3.22 2.88 3h3vI1 ARG 87 HD3 -0.06 0.04 0.00 -0.04 3.22 3.17 3h3vI1 SER 88 H -0.02 0.08 0.14 -0.55 8.46 8.11 3h3vI1 SER 88 HA -0.01 0.05 0.43 -0.75 4.49 4.21 3h3vI1 SER 88 HB2 -0.02 -0.10 0.10 -0.04 3.95 3.89 3h3vI1 SER 88 HB3 -0.02 0.03 0.13 -0.04 3.93 4.04 3h3vI1 LEU 89 H -0.01 0.09 0.04 -0.55 8.37 7.95 3h3vI1 LEU 89 HA -0.01 0.24 0.72 -0.75 4.35 4.55 3h3vI1 LEU 89 HB2 0.01 -0.05 0.21 -0.04 1.64 1.77 3h3vI1 LEU 89 HB3 0.02 0.01 0.15 -0.04 1.64 1.77 3h3vI1 LEU 89 HG -0.00 0.19 -0.35 -0.04 1.64 1.44 3h3vI1 LEU 89 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 3h3vI1 LEU 89 HD23 -0.00 0.14 -0.04 -0.04 0.89 0.95 3h3vI1 ALA 90 H -0.03 0.06 0.02 -0.55 8.40 7.91 3h3vI1 ALA 90 HA 0.05 0.08 0.37 -0.75 4.34 4.08 3h3vI1 ALA 90 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 3h3vI1 ASP 91 H 0.05 0.63 -1.29 -0.55 8.40 7.25 3h3vI1 ASP 91 HA 0.15 0.16 0.57 -0.75 4.63 4.76 3h3vI1 ASP 91 HB2 0.08 -0.00 0.12 -0.04 2.71 2.87 3h3vI1 ASP 91 HB3 0.05 -0.01 -0.05 -0.04 2.70 2.65 3h3vI1 ASP 92 H 0.22 0.17 -0.41 -0.55 8.40 7.83 3h3vI1 ASP 92 HA -0.01 0.11 0.43 -0.75 4.63 4.41 3h3vI1 ASP 92 HB2 -0.22 -0.01 0.07 -0.04 2.71 2.51 3h3vI1 ASP 92 HB3 -0.19 -0.01 0.18 -0.04 2.70 2.64 3h3vI1 TYR 93 H 0.24 0.75 -0.71 -0.55 8.29 8.02 3h3vI1 TYR 93 HA -0.01 0.06 0.71 -0.75 4.56 4.56 3h3vI1 TYR 93 HB2 -0.02 -0.05 -0.13 -0.04 3.06 2.83 3h3vI1 TYR 93 HB3 -0.04 0.25 -0.34 -0.04 2.98 2.80 3h3vI1 TYR 93 HD2 -0.01 -0.12 -0.51 -0.04 7.15 6.47 3h3vI1 TYR 93 HE2 0.00 0.01 -0.18 -0.04 6.85 6.64 3h3vI1 ASP 94 H 0.06 0.97 0.52 -0.55 8.40 9.40 3h3vI1 ASP 94 HA 0.02 0.21 0.93 -0.75 4.63 5.04 3h3vI1 ASP 94 HB2 -0.09 -0.01 0.07 -0.04 2.71 2.65 3h3vI1 ASP 94 HB3 0.07 0.04 0.22 -0.04 2.70 2.98 3h3vI1 TYR 95 H 0.03 0.11 -0.07 -0.55 8.29 7.81 3h3vI1 TYR 95 HA -0.13 0.05 0.39 -0.75 4.56 4.12 3h3vI1 TYR 95 HB2 -0.81 0.24 -0.20 -0.04 3.06 2.25 3h3vI1 TYR 95 HB3 -0.39 -0.11 0.05 -0.04 2.98 2.49 3h3vI1 TYR 95 HD2 -0.10 0.06 -0.23 -0.04 7.15 6.84 3h3vI1 TYR 95 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 3h3vI1 VAL 96 H 0.11 0.21 0.03 -0.55 8.24 8.04 3h3vI1 VAL 96 HA 0.00 0.43 1.13 -0.75 4.13 4.94 3h3vI1 VAL 96 HB 0.11 -0.01 0.16 -0.04 2.12 2.33 3h3vI1 VAL 96 HG13 -0.01 0.02 0.01 -0.04 0.97 0.94 3h3vI1 VAL 96 HG23 0.04 -0.03 -0.15 -0.04 0.95 0.77 3h3vI1 MET 97 H -0.05 0.16 0.05 -0.55 8.47 8.07 3h3vI1 MET 97 HA 0.13 0.20 0.85 -0.75 4.52 4.93 3h3vI1 MET 97 HB2 -0.54 -0.01 0.01 -0.04 2.15 1.57 3h3vI1 MET 97 HB3 -0.04 -0.05 0.12 -0.04 2.03 2.02 3h3vI1 MET 97 HG2 0.24 0.03 -0.03 -0.04 2.63 2.83 3h3vI1 MET 97 HG3 0.26 -0.05 -0.16 -0.04 2.56 2.57 3h3vI1 MET 97 HE3 -0.95 0.01 -0.06 -0.04 2.10 1.06 3h3vI1 TYR 98 H 0.29 0.25 0.17 -0.55 8.29 8.45 3h3vI1 TYR 98 HA 0.17 0.18 0.68 -0.75 4.56 4.84 3h3vI1 TYR 98 HB2 -0.29 0.11 -0.13 -0.04 3.06 2.71 3h3vI1 TYR 98 HB3 -0.09 -0.03 0.02 -0.04 2.98 2.84 3h3vI1 TYR 98 HD2 -0.17 0.00 -0.02 -0.04 7.15 6.91 3h3vI1 TYR 98 HE2 -0.10 0.03 -0.02 -0.04 6.85 6.72 3h3vI1 GLY 99 H 0.33 0.42 0.05 -0.55 8.43 8.69 3h3vI1 GLY 99 HA2 -0.40 0.00 0.58 -0.51 4.01 3.68 3h3vI1 GLY 99 HA3 -0.51 0.02 0.55 -0.51 4.01 3.56 3h3vI1 THR 100 H -0.44 0.80 0.41 -0.55 8.28 8.50 3h3vI1 THR 100 HA -0.21 0.71 0.99 -0.75 4.39 5.13 3h3vI1 THR 100 HB -0.21 -0.09 -0.02 -0.04 4.32 3.96 3h3vI1 THR 100 HG23 -0.12 0.06 0.10 -0.04 1.22 1.23 3h3vI1 ALA 101 H -0.33 0.42 0.25 -0.55 8.40 8.20 3h3vI1 ALA 101 HA -0.52 0.08 1.12 -0.75 4.34 4.27 3h3vI1 ALA 101 HB3 -0.78 0.03 0.06 -0.04 1.41 0.67 3h3vI1 TYR 102 H 0.24 0.21 0.18 -0.55 8.29 8.38 3h3vI1 TYR 102 HA -0.07 0.29 1.10 -0.75 4.56 5.12 3h3vI1 TYR 102 HB2 -0.07 -0.03 -0.03 -0.04 3.06 2.90 3h3vI1 TYR 102 HB3 -0.09 0.02 -0.04 -0.04 2.98 2.83 3h3vI1 TYR 102 HD2 -0.11 -0.01 -0.05 -0.04 7.15 6.94 3h3vI1 TYR 102 HE2 -0.02 0.02 -0.43 -0.04 6.85 6.39 3h3vI1 LYS 103 H -0.24 0.14 0.27 -0.55 8.42 8.03 3h3vI1 LYS 103 HA 0.07 0.28 0.95 -0.75 4.32 4.88 3h3vI1 LYS 103 HB2 -0.26 0.01 -0.10 -0.04 1.87 1.48 3h3vI1 LYS 103 HB3 -0.26 -0.05 0.05 -0.04 1.79 1.49 3h3vI1 LYS 103 HG2 0.02 -0.16 0.13 -0.04 1.46 1.41 3h3vI1 LYS 103 HG3 -0.06 0.07 0.03 -0.04 1.46 1.46 3h3vI1 LYS 103 HD2 -0.18 0.03 -0.01 -0.04 1.69 1.48 3h3vI1 LYS 103 HD3 -0.10 -0.08 -0.03 -0.04 1.68 1.44 3h3vI1 LYS 103 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 3h3vI1 LYS 103 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 3h3vI1 PHE 104 H 0.21 0.19 0.04 -0.55 8.34 8.23 3h3vI1 PHE 104 HA 0.02 0.16 0.82 -0.75 4.62 4.86 3h3vI1 PHE 104 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 3h3vI1 PHE 104 HB3 -0.00 0.00 0.14 -0.04 3.06 3.16 3h3vI1 PHE 104 HD2 -0.02 -0.10 -0.40 -0.04 7.28 6.73 3h3vI1 PHE 104 HE2 -0.02 0.11 -0.11 -0.04 7.38 7.33 3h3vI1 PHE 104 HZ 0.03 0.29 -0.36 -0.04 7.32 7.25 3h3vI1 GLU 105 H 0.15 0.19 -0.06 -0.55 8.60 8.33 3h3vI1 GLU 105 HA 0.06 0.01 0.40 -0.75 4.29 4.01 3h3vI1 GLU 105 HB2 0.11 -0.03 0.10 -0.04 2.09 2.23 3h3vI1 GLU 105 HB3 0.22 0.17 0.16 -0.04 1.99 2.50 3h3vI1 GLU 105 HG2 0.06 -0.03 -0.24 -0.04 2.34 2.08 3h3vI1 GLU 105 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 3h3vI1 GLU 106 H 0.04 0.13 0.11 -0.55 8.60 8.33 3h3vI1 GLU 106 HA 0.02 0.17 0.86 -0.75 4.29 4.59 3h3vI1 GLU 106 HB2 0.04 -0.00 0.10 -0.04 2.09 2.19 3h3vI1 GLU 106 HB3 0.02 -0.03 0.20 -0.04 1.99 2.14 3h3vI1 GLU 106 HG2 0.03 0.01 -0.19 -0.04 2.34 2.15 3h3vI1 GLU 106 HG3 0.04 0.01 -0.07 -0.04 2.34 2.28 3h3vI1 VAL 107 H 0.01 0.26 0.03 -0.55 8.24 7.99 3h3vI1 VAL 107 HA 0.02 -0.08 0.42 -0.75 4.13 3.74 3h3vI1 VAL 107 HB -0.00 0.10 0.22 -0.04 2.12 2.40 3h3vI1 VAL 107 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 3h3vI1 VAL 107 HG23 0.01 -0.01 0.01 -0.04 0.95 0.91 3h3vI1 SER 108 H 0.01 0.13 0.31 -0.55 8.46 8.37 3h3vI1 SER 108 HA 0.01 -0.00 0.41 -0.75 4.49 4.16 3h3vI1 SER 108 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 3h3vI1 SER 108 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 3h3vI1 LYS 109 H 0.01 0.04 0.13 -0.55 8.42 8.05 3h3vI1 LYS 109 HA 0.01 0.00 0.32 -0.75 4.32 3.90 3h3vI1 LYS 109 HB2 0.01 0.32 -0.22 -0.04 1.87 1.94 3h3vI1 LYS 109 HB3 0.02 -0.28 0.21 -0.04 1.79 1.70 3h3vI1 LYS 109 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 3h3vI1 LYS 109 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 3h3vI1 LYS 109 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 3h3vI1 LYS 109 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 3h3vI1 LYS 109 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3h3vI1 LYS 109 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3h3vI1 ASP 110 H 0.02 0.14 0.06 -0.55 8.40 8.07 3h3vI1 ASP 110 HA 0.02 0.13 0.69 -0.75 4.63 4.72 3h3vI1 ASP 110 HB2 0.03 0.02 0.28 -0.04 2.71 3.00 3h3vI1 ASP 110 HB3 0.03 0.01 0.10 -0.04 2.70 2.79 3h3vI1 LEU 111 H 0.01 0.39 -0.61 -0.55 8.37 7.62 3h3vI1 LEU 111 HA 0.00 0.34 0.95 -0.75 4.35 4.89 3h3vI1 LEU 111 HB2 0.01 0.67 0.21 -0.04 1.64 2.49 3h3vI1 LEU 111 HB3 -0.00 -0.14 0.12 -0.04 1.64 1.58 3h3vI1 LEU 111 HG 0.02 -0.03 -0.24 -0.04 1.64 1.34 3h3vI1 LEU 111 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3h3vI1 LEU 111 HD23 0.02 0.05 0.07 -0.04 0.89 0.99 3h3vI1 ILE 112 H -0.02 0.12 -0.07 -0.55 8.25 7.73 3h3vI1 ILE 112 HA -0.02 0.21 0.81 -0.75 4.18 4.42 3h3vI1 ILE 112 HB -0.04 -0.14 -0.02 -0.04 1.89 1.65 3h3vI1 ILE 112 HG12 0.03 0.05 -0.13 -0.04 1.49 1.40 3h3vI1 ILE 112 HG13 0.02 -0.07 -0.15 -0.04 1.21 0.97 3h3vI1 ILE 112 HG23 -0.04 0.04 -0.25 -0.04 0.93 0.64 3h3vI1 ILE 112 HD13 0.07 0.01 -0.09 -0.04 0.88 0.82 3h3vI1 ALA 113 H -0.06 0.73 0.24 -0.55 8.40 8.76 3h3vI1 ALA 113 HA -0.19 0.15 0.96 -0.75 4.34 4.51 3h3vI1 ALA 113 HB3 -0.14 -0.02 0.08 -0.04 1.41 1.29 3h3vI1 VAL 114 H -0.30 0.09 0.08 -0.55 8.24 7.55 3h3vI1 VAL 114 HA -0.26 0.14 0.89 -0.75 4.13 4.15 3h3vI1 VAL 114 HB -0.30 0.11 -0.02 -0.04 2.12 1.87 3h3vI1 VAL 114 HG13 -1.46 0.01 -0.03 -0.04 0.97 -0.57 3h3vI1 VAL 114 HG23 -0.25 -0.03 -0.01 -0.04 0.95 0.62 3h3vI1 TYR 115 H 0.00 0.60 0.44 -0.55 8.29 8.78 3h3vI1 TYR 115 HA -0.11 0.39 1.13 -0.75 4.56 5.22 3h3vI1 TYR 115 HB2 -0.66 -0.21 0.32 -0.04 3.06 2.46 3h3vI1 TYR 115 HB3 -0.93 0.02 0.11 -0.04 2.98 2.13 3h3vI1 TYR 115 HD2 -0.18 -0.00 0.04 -0.04 7.15 6.96 3h3vI1 TYR 115 HE2 -0.07 -0.02 -0.00 -0.04 6.85 6.71 3h3vI1 TYR 116 H 0.22 0.62 0.41 -0.55 8.29 8.98 3h3vI1 TYR 116 HA 0.08 0.22 1.16 -0.75 4.56 5.27 3h3vI1 TYR 116 HB2 0.09 -0.06 -0.07 -0.04 3.06 2.98 3h3vI1 TYR 116 HB3 -0.06 0.02 -0.20 -0.04 2.98 2.69 3h3vI1 TYR 116 HD2 -0.28 -0.07 -0.45 -0.04 7.15 6.31 3h3vI1 TYR 116 HE2 -0.03 0.04 -0.17 -0.04 6.85 6.65 3h3vI1 SER 117 H -0.26 1.00 0.35 -0.55 8.46 9.00 3h3vI1 SER 117 HA 0.06 0.32 0.84 -0.75 4.49 4.95 3h3vI1 SER 117 HB2 -0.42 -0.03 -0.21 -0.04 3.95 3.25 3h3vI1 SER 117 HB3 -0.36 0.02 0.04 -0.04 3.93 3.58 3h3vI1 PHE 118 H 0.24 1.11 0.31 -0.55 8.34 9.44 3h3vI1 PHE 118 HA -0.05 0.12 1.01 -0.75 4.62 4.95 3h3vI1 PHE 118 HB2 0.02 -0.04 0.24 -0.04 3.15 3.33 3h3vI1 PHE 118 HB3 0.01 0.07 -0.02 -0.04 3.06 3.08 3h3vI1 PHE 118 HD2 0.07 0.01 -0.39 -0.04 7.28 6.94 3h3vI1 PHE 118 HE2 0.12 0.14 -0.21 -0.04 7.38 7.38 3h3vI1 PHE 118 HZ -0.06 0.03 -0.21 -0.04 7.32 7.04 3h3vI1 GLY 119 H -0.13 0.25 0.12 -0.55 8.43 8.14 3h3vI1 GLY 119 HA2 -0.10 0.05 0.39 -0.51 4.01 3.84 3h3vI1 GLY 119 HA3 -0.04 0.09 0.37 -0.51 4.01 3.92 3h3vI1 GLY 120 H 0.03 0.40 -0.52 -0.55 8.43 7.79 3h3vI1 GLY 120 HA2 -0.04 0.04 0.26 -0.51 4.01 3.75 3h3vI1 GLY 120 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 3h3vI1 LEU 121 H 0.11 0.39 0.24 -0.55 8.37 8.55 3h3vI1 LEU 121 HA 0.10 0.11 0.89 -0.75 4.35 4.70 3h3vI1 LEU 121 HB2 0.20 -0.02 0.24 -0.04 1.64 2.03 3h3vI1 LEU 121 HB3 0.12 0.15 0.09 -0.04 1.64 1.96 3h3vI1 LEU 121 HG 0.08 0.03 -0.01 -0.04 1.64 1.70 3h3vI1 LEU 121 HD13 0.09 0.02 -0.10 -0.04 0.93 0.91 3h3vI1 LEU 121 HD23 0.06 0.01 -0.18 -0.04 0.89 0.73 3h3vI1 LEU 122 H 0.13 0.07 0.19 -0.55 8.37 8.22 3h3vI1 LEU 122 HA 0.23 0.39 0.93 -0.75 4.35 5.15 3h3vI1 LEU 122 HB2 0.15 -0.07 0.08 -0.04 1.64 1.76 3h3vI1 LEU 122 HB3 0.26 -0.02 0.22 -0.04 1.64 2.05 3h3vI1 LEU 122 HG 0.11 0.01 0.02 -0.04 1.64 1.74 3h3vI1 LEU 122 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.04 3h3vI1 LEU 122 HD23 0.11 -0.00 -0.17 -0.04 0.89 0.78 3h3vI1 MET 123 H 0.22 0.25 0.35 -0.55 8.47 8.74 3h3vI1 MET 123 HA 0.04 0.12 0.53 -0.75 4.52 4.46 3h3vI1 MET 123 HB2 0.17 0.14 0.13 -0.04 2.15 2.54 3h3vI1 MET 123 HB3 0.35 -0.11 -0.14 -0.04 2.03 2.09 3h3vI1 MET 123 HG2 -0.05 -0.05 -0.40 -0.04 2.63 2.09 3h3vI1 MET 123 HG3 -0.10 0.13 0.09 -0.04 2.56 2.64 3h3vI1 MET 123 HE3 -0.23 0.01 -0.09 -0.04 2.10 1.74 3h3vI1 ARG 124 H -0.11 0.67 0.38 -0.55 8.46 8.85 3h3vI1 ARG 124 HA -0.36 0.34 1.08 -0.75 4.34 4.64 3h3vI1 ARG 124 HB2 -0.27 -0.06 -0.12 -0.04 1.90 1.42 3h3vI1 ARG 124 HB3 -0.19 -0.09 0.10 -0.04 1.80 1.58 3h3vI1 ARG 124 HG2 -0.37 0.11 -0.22 -0.04 1.67 1.15 3h3vI1 ARG 124 HG3 -1.00 0.04 -0.04 -0.04 1.67 0.62 3h3vI1 ARG 124 HD2 -0.22 -0.04 -0.07 -0.04 3.22 2.85 3h3vI1 ARG 124 HD3 -0.16 -0.03 -0.12 -0.04 3.22 2.86 3h3vI1 LEU 125 H -0.29 0.60 0.28 -0.55 8.37 8.42 3h3vI1 LEU 125 HA -0.20 0.28 1.01 -0.75 4.35 4.68 3h3vI1 LEU 125 HB2 -0.34 0.01 -0.03 -0.04 1.64 1.24 3h3vI1 LEU 125 HB3 -0.31 -0.08 0.08 -0.04 1.64 1.29 3h3vI1 LEU 125 HG -0.33 -0.03 0.00 -0.04 1.64 1.24 3h3vI1 LEU 125 HD13 -0.30 0.05 0.04 -0.04 0.93 0.68 3h3vI1 LEU 125 HD23 -0.85 -0.01 -0.07 -0.04 0.89 -0.09 3h3vI1 GLU 126 H -0.09 0.31 0.29 -0.55 8.60 8.56 3h3vI1 GLU 126 HA -0.13 0.25 0.82 -0.75 4.29 4.48 3h3vI1 GLU 126 HB2 -0.09 0.03 -0.39 -0.04 2.09 1.60 3h3vI1 GLU 126 HB3 -0.02 -0.22 0.07 -0.04 1.99 1.78 3h3vI1 GLU 126 HG2 -0.02 0.02 -0.10 -0.04 2.34 2.20 3h3vI1 GLU 126 HG3 -0.07 0.04 -0.08 -0.04 2.34 2.19 3h3vI1 GLY 127 H -0.06 0.42 0.03 -0.55 8.43 8.27 3h3vI1 GLY 127 HA2 0.04 -0.01 0.27 -0.51 4.01 3.80 3h3vI1 GLY 127 HA3 -0.03 -0.01 0.65 -0.51 4.01 4.11 3h3vI1 ASN 128 H -0.26 -0.03 0.15 -0.55 8.53 7.84 3h3vI1 ASN 128 HA -0.06 -0.03 0.26 -0.75 4.76 4.18 3h3vI1 ASN 128 HB2 0.02 0.46 0.91 -0.04 2.88 4.23 3h3vI1 ASN 128 HB3 0.08 -0.08 0.14 -0.04 2.79 2.88 3h3vI1 ASN 128 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 3h3vI1 ASN 128 HD22 0.01 -0.20 -0.20 -0.04 7.74 7.32 3h3vI1 TYR 129 H -0.45 0.01 0.18 -0.55 8.29 7.48 3h3vI1 TYR 129 HA 0.05 0.27 0.88 -0.75 4.56 5.00 3h3vI1 TYR 129 HB2 0.04 0.03 0.22 -0.04 3.06 3.31 3h3vI1 TYR 129 HB3 0.04 0.13 -0.07 -0.04 2.98 3.03 3h3vI1 TYR 129 HD2 0.07 0.03 -0.13 -0.04 7.15 7.07 3h3vI1 TYR 129 HE2 0.09 0.01 0.04 -0.04 6.85 6.95 3h3vI1 ARG 130 H -0.09 0.12 0.03 -0.55 8.46 7.97 3h3vI1 ARG 130 HA 0.13 0.24 0.92 -0.75 4.34 4.87 3h3vI1 ARG 130 HB2 0.01 0.17 0.29 -0.04 1.90 2.33 3h3vI1 ARG 130 HB3 0.10 -0.23 0.33 -0.04 1.80 1.95 3h3vI1 ARG 130 HG2 0.10 0.19 0.09 -0.04 1.67 2.01 3h3vI1 ARG 130 HG3 0.02 -0.01 -0.07 -0.04 1.67 1.57 3h3vI1 ARG 130 HD2 -0.15 0.02 0.07 -0.04 3.22 3.11 3h3vI1 ARG 130 HD3 -0.22 0.12 0.01 -0.04 3.22 3.09 3h3vI1 ASN 131 H 0.09 0.28 -0.50 -0.55 8.53 7.85 3h3vI1 ASN 131 HA 0.07 0.13 0.35 -0.75 4.76 4.55 3h3vI1 ASN 131 HB2 0.07 -0.00 -0.00 -0.04 2.88 2.90 3h3vI1 ASN 131 HB3 0.06 0.06 -0.02 -0.04 2.79 2.84 3h3vI1 ASN 131 HD21 0.09 0.14 0.03 -0.04 7.03 7.25 3h3vI1 ASN 131 HD22 0.09 0.02 -0.00 -0.04 7.74 7.81 3h3vI1 LEU 132 H 0.08 0.04 -0.13 -0.55 8.37 7.81 3h3vI1 LEU 132 HA 0.06 0.24 0.70 -0.75 4.35 4.60 3h3vI1 LEU 132 HB2 0.06 -0.02 -0.00 -0.04 1.64 1.63 3h3vI1 LEU 132 HB3 0.05 0.04 0.12 -0.04 1.64 1.81 3h3vI1 LEU 132 HG 0.05 -0.07 -0.16 -0.04 1.64 1.41 3h3vI1 LEU 132 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 3h3vI1 LEU 132 HD23 0.04 0.04 -0.05 -0.04 0.89 0.87 3h3vI1 ASN 133 H 0.09 -0.13 -0.53 -0.55 8.53 7.42 3h3vI1 ASN 133 HA 0.09 0.23 0.81 -0.75 4.76 5.14 3h3vI1 ASN 133 HB2 0.12 -0.24 0.26 -0.04 2.88 2.98 3h3vI1 ASN 133 HB3 0.14 0.19 0.15 -0.04 2.79 3.22 3h3vI1 ASN 133 HD21 0.11 0.01 0.00 -0.04 7.03 7.11 3h3vI1 ASN 133 HD22 0.16 0.02 0.12 -0.04 7.74 8.00 3h3vI1 ASN 134 H 0.10 -0.00 0.15 -0.55 8.53 8.23 3h3vI1 ASN 134 HA 0.13 0.01 0.41 -0.75 4.76 4.55 3h3vI1 ASN 134 HB2 0.02 -0.10 0.17 -0.04 2.88 2.92 3h3vI1 ASN 134 HB3 0.07 0.04 0.20 -0.04 2.79 3.06 3h3vI1 ASN 134 HD21 -0.09 0.02 -0.08 -0.04 7.03 6.84 3h3vI1 ASN 134 HD22 -0.15 -0.07 -0.03 -0.04 7.74 7.46 3h3vI1 LEU 135 H 0.14 0.19 0.33 -0.55 8.37 8.48 3h3vI1 LEU 135 HA 0.11 0.06 0.33 -0.75 4.35 4.09 3h3vI1 LEU 135 HB2 0.11 -0.01 0.07 -0.04 1.64 1.78 3h3vI1 LEU 135 HB3 0.07 -0.13 0.10 -0.04 1.64 1.63 3h3vI1 LEU 135 HG 0.09 0.26 0.10 -0.04 1.64 2.05 3h3vI1 LEU 135 HD13 0.06 -0.02 0.02 -0.04 0.93 0.96 3h3vI1 LEU 135 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.86 3h3vI1 LYS 136 H -0.02 0.09 0.11 -0.55 8.42 8.05 3h3vI1 LYS 136 HA 0.11 0.22 0.64 -0.75 4.32 4.54 3h3vI1 LYS 136 HB2 -0.25 -0.04 0.04 -0.04 1.87 1.58 3h3vI1 LYS 136 HB3 -0.64 0.02 0.09 -0.04 1.79 1.22 3h3vI1 LYS 136 HG2 -1.43 0.06 -0.09 -0.04 1.46 -0.04 3h3vI1 LYS 136 HG3 -0.23 -0.06 0.02 -0.04 1.46 1.16 3h3vI1 LYS 136 HD2 -0.26 -0.02 -0.00 -0.04 1.69 1.36 3h3vI1 LYS 136 HD3 -0.58 -0.02 -0.02 -0.04 1.68 1.03 3h3vI1 LYS 136 HE2 -0.22 0.02 -0.03 -0.04 2.99 2.71 3h3vI1 LYS 136 HE3 -0.11 0.02 -0.02 -0.04 2.99 2.84 3h3vI1 GLN 137 H 0.06 -0.04 -0.35 -0.55 8.47 7.59 3h3vI1 GLN 137 HA -0.00 0.05 0.39 -0.75 4.36 4.04 3h3vI1 GLN 137 HB2 0.08 0.10 -0.11 -0.04 2.15 2.18 3h3vI1 GLN 137 HB3 0.05 -0.11 0.10 -0.04 2.02 2.02 3h3vI1 GLN 137 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 3h3vI1 GLN 137 HG3 0.04 -0.08 0.01 -0.04 2.39 2.32 3h3vI1 GLN 137 HE21 0.04 0.03 0.01 -0.04 6.97 7.02 3h3vI1 GLN 137 HE22 0.04 -0.02 0.03 -0.04 7.69 7.70 3h3vI1 GLU 138 H 0.02 0.02 0.17 -0.55 8.60 8.26 3h3vI1 GLU 138 HA -0.05 0.06 0.55 -0.75 4.29 4.10 3h3vI1 GLU 138 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 3h3vI1 GLU 138 HB3 0.02 -0.10 0.22 -0.04 1.99 2.08 3h3vI1 GLU 138 HG2 0.05 0.04 -0.33 -0.04 2.34 2.06 3h3vI1 GLU 138 HG3 -0.11 0.01 -0.18 -0.04 2.34 2.01 3h3vI1 ASN 139 H 0.11 -0.07 0.04 -0.55 8.53 8.06 3h3vI1 ASN 139 HA 0.54 0.08 0.30 -0.75 4.76 4.92 3h3vI1 ASN 139 HB2 0.13 -0.03 -0.11 -0.04 2.88 2.82 3h3vI1 ASN 139 HB3 0.09 -0.02 0.02 -0.04 2.79 2.84 3h3vI1 ASN 139 HD21 0.08 0.04 0.04 -0.04 7.03 7.16 3h3vI1 ASN 139 HD22 0.09 -0.05 0.02 -0.04 7.74 7.75 3h3vI1 ALA 140 H 0.00 0.04 -0.03 -0.55 8.40 7.87 3h3vI1 ALA 140 HA 0.22 -0.06 0.11 -0.75 4.34 3.86 3h3vI1 ALA 140 HB3 0.41 0.07 0.11 -0.04 1.41 1.95 3h3vI1 TYR 141 H 0.40 0.45 0.26 -0.55 8.29 8.85 3h3vI1 TYR 141 HA 0.19 0.10 0.84 -0.75 4.56 4.93 3h3vI1 TYR 141 HB2 -0.06 0.01 0.12 -0.04 3.06 3.09 3h3vI1 TYR 141 HB3 -0.03 0.14 0.05 -0.04 2.98 3.10 3h3vI1 TYR 141 HD2 -0.10 0.02 0.12 -0.04 7.15 7.15 3h3vI1 TYR 141 HE2 -0.15 -0.03 -0.03 -0.04 6.85 6.61 3h3vI1 LEU 142 H 0.12 0.33 0.16 -0.55 8.37 8.43 3h3vI1 LEU 142 HA -0.06 0.28 0.75 -0.75 4.35 4.57 3h3vI1 LEU 142 HB2 -0.34 -0.01 -0.03 -0.04 1.64 1.22 3h3vI1 LEU 142 HB3 -0.43 -0.18 0.01 -0.04 1.64 1.00 3h3vI1 LEU 142 HG -0.28 0.02 -0.01 -0.04 1.64 1.33 3h3vI1 LEU 142 HD13 -0.17 0.07 -0.00 -0.04 0.93 0.78 3h3vI1 LEU 142 HD23 -0.53 -0.02 -0.10 -0.04 0.89 0.19 3h3vI1 LEU 143 H -0.17 0.32 0.31 -0.55 8.37 8.28 3h3vI1 LEU 143 HA -0.25 0.34 0.98 -0.75 4.35 4.66 3h3vI1 LEU 143 HB2 -0.71 -0.13 -0.03 -0.04 1.64 0.73 3h3vI1 LEU 143 HB3 -1.48 -0.04 -0.05 -0.04 1.64 0.03 3h3vI1 LEU 143 HG -0.25 0.23 -0.52 -0.04 1.64 1.06 3h3vI1 LEU 143 HD13 -0.13 -0.04 -0.42 -0.04 0.93 0.30 3h3vI1 LEU 143 HD23 -0.49 -0.02 -0.11 -0.04 0.89 0.22 3h3vI1 ILE 144 H -0.09 0.35 0.27 -0.55 8.25 8.23 3h3vI1 ILE 144 HA 0.08 0.53 0.97 -0.75 4.18 5.01 3h3vI1 ILE 144 HB -0.28 -0.03 0.01 -0.04 1.89 1.54 3h3vI1 ILE 144 HG12 -0.12 0.15 -0.03 -0.04 1.49 1.45 3h3vI1 ILE 144 HG13 -0.25 -0.13 -0.64 -0.04 1.21 0.15 3h3vI1 ILE 144 HG23 -0.06 0.00 -0.11 -0.04 0.93 0.71 3h3vI1 ILE 144 HD13 -0.36 -0.02 -0.15 -0.04 0.88 0.31 3h3vI1 ARG 145 H 0.13 0.32 0.32 -0.55 8.46 8.69 3h3vI1 ARG 145 HA 0.04 0.07 0.84 -0.75 4.34 4.54 3h3vI1 ARG 145 HB2 -0.06 0.03 0.17 -0.04 1.90 2.00 3h3vI1 ARG 145 HB3 -0.08 0.03 0.03 -0.04 1.80 1.74 3h3vI1 ARG 145 HG2 0.01 -0.08 0.07 -0.04 1.67 1.63 3h3vI1 ARG 145 HG3 -0.03 0.01 -0.17 -0.04 1.67 1.44 3h3vI1 ARG 145 HD2 -0.21 0.01 0.02 -0.04 3.22 3.01 3h3vI1 ARG 145 HD3 -0.67 0.17 0.02 -0.04 3.22 2.70 3h3vI1 ARG 146 H 0.06 0.19 0.06 -0.55 8.46 8.22 3h3vI1 ARG 146 HA 0.08 0.06 0.20 -0.75 4.34 3.92 3h3vI1 ARG 146 HB2 0.08 0.37 0.30 -0.04 1.90 2.60 3h3vI1 ARG 146 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 3h3vI1 ARG 146 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.63 3h3vI1 ARG 146 HG3 0.01 -0.12 -0.35 -0.04 1.67 1.17 3h3vI1 ARG 146 HD2 0.02 0.08 0.00 -0.04 3.22 3.28 3h3vI1 ARG 146 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20