============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 16 1.000 10.394 26.206 44.302 -99.200 -91.000 HIS 24 0.900 -18.618 40.238 45.293 -99.200 -91.000 TYR 30 0.840 -10.708 55.690 45.324 -99.200 -91.000 PHE 37 1.000 -0.991 52.421 45.036 -99.200 -91.000 PHE 45 1.000 -4.520 35.884 41.702 -99.200 -91.000 HIS 78 0.900 -19.670 43.719 36.978 -99.200 -91.000 TYR 95 0.840 6.034 18.554 36.559 -99.200 -91.000 HIS 102 0.900 1.268 28.255 30.917 -99.200 -91.000 PHE 121 1.000 -10.516 26.446 37.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fv6A1 THR 68 HA -0.01 -0.03 0.20 -0.75 4.39 3.79 3fv6A1 THR 68 HB -0.01 0.00 0.05 -0.04 4.32 4.32 3fv6A1 THR 68 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 3fv6A1 GLN 69 H -0.01 0.26 0.11 -0.55 8.47 8.28 3fv6A1 GLN 69 HA -0.02 0.07 0.46 -0.75 4.36 4.12 3fv6A1 GLN 69 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 3fv6A1 GLN 69 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 3fv6A1 GLN 69 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 3fv6A1 GLN 69 HG3 -0.02 -0.01 -0.07 -0.04 2.39 2.24 3fv6A1 GLN 69 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.92 3fv6A1 GLN 69 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 3fv6A1 LEU 70 H -0.01 0.00 -0.22 -0.55 8.37 7.59 3fv6A1 LEU 70 HA -0.02 0.07 0.35 -0.75 4.35 4.00 3fv6A1 LEU 70 HB2 -0.01 0.03 0.01 -0.04 1.64 1.63 3fv6A1 LEU 70 HB3 -0.01 0.05 0.04 -0.04 1.64 1.68 3fv6A1 LEU 70 HG -0.01 0.00 0.12 -0.04 1.64 1.71 3fv6A1 LEU 70 HD13 -0.01 0.03 0.02 -0.04 0.93 0.94 3fv6A1 LEU 70 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 3fv6A1 LEU 71 H -0.01 0.15 -0.16 -0.55 8.37 7.80 3fv6A1 LEU 71 HA -0.01 0.06 0.54 -0.75 4.35 4.18 3fv6A1 LEU 71 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.68 3fv6A1 LEU 71 HB3 -0.01 0.17 0.13 -0.04 1.64 1.88 3fv6A1 LEU 71 HG -0.01 0.00 -0.13 -0.04 1.64 1.45 3fv6A1 LEU 71 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 3fv6A1 LEU 71 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 3fv6A1 ALA 72 H -0.02 0.46 -0.14 -0.55 8.40 8.15 3fv6A1 ALA 72 HA -0.03 0.00 0.43 -0.75 4.34 3.99 3fv6A1 ALA 72 HB3 -0.03 0.04 0.09 -0.04 1.41 1.48 3fv6A1 ASP 73 H -0.03 0.39 -0.23 -0.55 8.40 7.98 3fv6A1 ASP 73 HA -0.06 0.01 0.46 -0.75 4.63 4.28 3fv6A1 ASP 73 HB2 -0.03 0.08 0.21 -0.04 2.71 2.93 3fv6A1 ASP 73 HB3 -0.04 -0.03 0.05 -0.04 2.70 2.63 3fv6A1 LYS 74 H -0.03 0.57 -0.04 -0.55 8.42 8.36 3fv6A1 LYS 74 HA -0.02 0.02 0.48 -0.75 4.32 4.04 3fv6A1 LYS 74 HB2 -0.01 0.16 0.20 -0.04 1.87 2.18 3fv6A1 LYS 74 HB3 -0.00 -0.04 -0.02 -0.04 1.79 1.69 3fv6A1 LYS 74 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 3fv6A1 LYS 74 HG3 -0.01 0.10 0.04 -0.04 1.46 1.55 3fv6A1 LYS 74 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 3fv6A1 LYS 74 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 3fv6A1 LYS 74 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3fv6A1 LYS 74 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3fv6A1 LEU 75 H -0.03 0.48 -0.11 -0.55 8.37 8.16 3fv6A1 LEU 75 HA -0.02 0.02 0.45 -0.75 4.35 4.05 3fv6A1 LEU 75 HB2 -0.04 0.12 0.14 -0.04 1.64 1.82 3fv6A1 LEU 75 HB3 -0.04 -0.07 -0.00 -0.04 1.64 1.48 3fv6A1 LEU 75 HG -0.02 0.10 0.05 -0.04 1.64 1.73 3fv6A1 LEU 75 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3fv6A1 LEU 75 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.82 3fv6A1 LYS 76 H -0.08 0.42 -0.34 -0.55 8.42 7.86 3fv6A1 LYS 76 HA -0.09 -0.08 0.48 -0.75 4.32 3.88 3fv6A1 LYS 76 HB2 -0.14 0.21 0.12 -0.04 1.87 2.02 3fv6A1 LYS 76 HB3 -0.21 -0.07 0.11 -0.04 1.79 1.57 3fv6A1 LYS 76 HG2 -0.08 -0.12 0.02 -0.04 1.46 1.24 3fv6A1 LYS 76 HG3 -0.07 0.02 0.02 -0.04 1.46 1.39 3fv6A1 LYS 76 HD2 -0.06 0.07 -0.07 -0.04 1.69 1.58 3fv6A1 LYS 76 HD3 -0.09 -0.00 -0.00 -0.04 1.68 1.54 3fv6A1 LYS 76 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.83 3fv6A1 LYS 76 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3fv6A1 LYS 77 H -0.07 0.36 -0.56 -0.55 8.42 7.59 3fv6A1 LYS 77 HA -0.33 0.08 0.69 -0.75 4.32 4.00 3fv6A1 LYS 77 HB2 -0.02 0.22 0.18 -0.04 1.87 2.21 3fv6A1 LYS 77 HB3 0.06 -0.07 0.06 -0.04 1.79 1.80 3fv6A1 LYS 77 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.33 3fv6A1 LYS 77 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 3fv6A1 LYS 77 HD2 -0.41 -0.04 -0.11 -0.04 1.69 1.08 3fv6A1 LYS 77 HD3 -0.28 -0.12 -0.44 -0.04 1.68 0.81 3fv6A1 LYS 77 HE2 -0.08 -0.02 -0.10 -0.04 2.99 2.75 3fv6A1 LYS 77 HE3 -0.10 -0.08 -0.04 -0.04 2.99 2.73 3fv6A1 LEU 78 H 0.05 0.24 -0.10 -0.55 8.37 8.02 3fv6A1 LEU 78 HA 0.19 0.05 0.44 -0.75 4.35 4.28 3fv6A1 LEU 78 HB2 0.03 -0.02 0.12 -0.04 1.64 1.72 3fv6A1 LEU 78 HB3 0.17 -0.00 -0.04 -0.04 1.64 1.72 3fv6A1 LEU 78 HG 0.04 0.06 0.13 -0.04 1.64 1.82 3fv6A1 LEU 78 HD13 -0.13 0.00 0.03 -0.04 0.93 0.79 3fv6A1 LEU 78 HD23 0.18 0.00 0.01 -0.04 0.89 1.04 3fv6A1 GLN 79 H 0.27 0.14 0.22 -0.55 8.47 8.56 3fv6A1 GLN 79 HA 0.15 0.18 0.92 -0.75 4.36 4.85 3fv6A1 GLN 79 HB2 0.05 -0.10 0.10 -0.04 2.15 2.16 3fv6A1 GLN 79 HB3 -0.01 0.09 0.09 -0.04 2.02 2.16 3fv6A1 GLN 79 HG2 -0.20 0.19 -0.21 -0.04 2.40 2.14 3fv6A1 GLN 79 HG3 0.16 0.17 -0.20 -0.04 2.39 2.48 3fv6A1 GLN 79 HE21 -0.06 -0.10 0.05 -0.04 6.97 6.82 3fv6A1 GLN 79 HE22 -0.20 0.39 0.16 -0.04 7.69 8.00 3fv6A1 VAL 80 H 0.05 0.78 0.17 -0.55 8.24 8.70 3fv6A1 VAL 80 HA 0.16 0.01 0.26 -0.75 4.13 3.80 3fv6A1 VAL 80 HB 0.00 0.15 0.09 -0.04 2.12 2.31 3fv6A1 VAL 80 HG13 0.02 -0.02 -0.32 -0.04 0.97 0.61 3fv6A1 VAL 80 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.71 3fv6A1 LYS 81 H -0.01 0.63 0.04 -0.55 8.42 8.53 3fv6A1 LYS 81 HA -0.03 -0.02 0.34 -0.75 4.32 3.85 3fv6A1 LYS 81 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.83 3fv6A1 LYS 81 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 3fv6A1 LYS 81 HG2 -0.03 -0.00 -0.05 -0.04 1.46 1.34 3fv6A1 LYS 81 HG3 -0.08 0.06 -0.22 -0.04 1.46 1.18 3fv6A1 LYS 81 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 3fv6A1 LYS 81 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 3fv6A1 LYS 81 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 3fv6A1 LYS 81 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.86 3fv6A1 ASP 82 H -0.12 0.34 -0.45 -0.55 8.40 7.62 3fv6A1 ASP 82 HA -0.34 0.13 0.68 -0.75 4.63 4.35 3fv6A1 ASP 82 HB2 -0.81 0.09 0.12 -0.04 2.71 2.06 3fv6A1 ASP 82 HB3 -1.03 -0.01 0.16 -0.04 2.70 1.79 3fv6A1 PHE 83 H -0.03 0.68 -0.23 -0.55 8.34 8.22 3fv6A1 PHE 83 HA 0.01 0.15 0.79 -0.75 4.62 4.82 3fv6A1 PHE 83 HB2 0.01 -0.06 0.06 -0.04 3.15 3.12 3fv6A1 PHE 83 HB3 0.01 -0.04 0.07 -0.04 3.06 3.06 3fv6A1 PHE 83 HD2 0.01 0.07 -0.09 -0.04 7.28 7.23 3fv6A1 PHE 83 HE2 0.02 -0.06 -0.02 -0.04 7.38 7.27 3fv6A1 PHE 83 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 3fv6A1 GLN 84 H 0.01 0.22 0.06 -0.55 8.47 8.20 3fv6A1 GLN 84 HA 0.06 0.08 0.74 -0.75 4.36 4.49 3fv6A1 GLN 84 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 3fv6A1 GLN 84 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 3fv6A1 GLN 84 HG2 0.02 -0.10 -0.12 -0.04 2.40 2.17 3fv6A1 GLN 84 HG3 0.01 0.16 -0.19 -0.04 2.39 2.33 3fv6A1 GLN 84 HE21 -0.01 0.06 -0.04 -0.04 6.97 6.94 3fv6A1 GLN 84 HE22 0.01 -0.04 0.07 -0.04 7.69 7.69 3fv6A1 SER 85 H 0.05 0.84 0.42 -0.55 8.46 9.22 3fv6A1 SER 85 HA 0.02 0.24 0.78 -0.75 4.49 4.78 3fv6A1 SER 85 HB2 0.02 -0.00 -0.08 -0.04 3.95 3.85 3fv6A1 SER 85 HB3 0.01 -0.05 0.17 -0.04 3.93 4.02 3fv6A1 ILE 86 H 0.01 0.14 0.13 -0.55 8.25 7.97 3fv6A1 ILE 86 HA 0.02 0.17 0.45 -0.75 4.18 4.06 3fv6A1 ILE 86 HB -0.01 -0.03 0.16 -0.04 1.89 1.97 3fv6A1 ILE 86 HG12 0.00 -0.04 0.05 -0.04 1.49 1.46 3fv6A1 ILE 86 HG13 -0.00 0.03 0.03 -0.04 1.21 1.22 3fv6A1 ILE 86 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.79 3fv6A1 ILE 86 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 3fv6A1 PRO 87 HA -0.02 0.08 0.63 -0.51 4.44 4.62 3fv6A1 PRO 87 HB2 0.28 -0.01 -0.19 -0.04 2.28 2.32 3fv6A1 PRO 87 HB3 0.31 0.12 -0.20 -0.04 2.02 2.20 3fv6A1 PRO 87 HG2 0.07 0.03 -0.11 -0.04 2.03 1.98 3fv6A1 PRO 87 HG3 0.09 -0.00 -0.31 -0.04 2.03 1.76 3fv6A1 PRO 87 HD2 0.03 0.09 0.14 -0.04 3.68 3.90 3fv6A1 PRO 87 HD3 0.06 0.18 0.06 -0.04 3.65 3.91 3fv6A1 VAL 88 H -0.32 0.18 0.14 -0.55 8.24 7.69 3fv6A1 VAL 88 HA -0.04 0.21 0.92 -0.75 4.13 4.47 3fv6A1 VAL 88 HB -0.20 0.00 0.11 -0.04 2.12 1.99 3fv6A1 VAL 88 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.62 3fv6A1 VAL 88 HG23 -0.08 0.03 -0.21 -0.04 0.95 0.64 3fv6A1 VAL 89 H 0.01 0.25 0.14 -0.55 8.24 8.08 3fv6A1 VAL 89 HA 0.06 0.38 1.09 -0.75 4.13 4.90 3fv6A1 VAL 89 HB 0.09 0.03 -0.04 -0.04 2.12 2.15 3fv6A1 VAL 89 HG13 0.14 0.00 -0.25 -0.04 0.97 0.81 3fv6A1 VAL 89 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.87 3fv6A1 ILE 90 H 0.06 0.58 0.32 -0.55 8.25 8.65 3fv6A1 ILE 90 HA 0.06 0.16 0.80 -0.75 4.18 4.45 3fv6A1 ILE 90 HB 0.05 -0.01 0.03 -0.04 1.89 1.92 3fv6A1 ILE 90 HG12 0.03 0.02 -0.18 -0.04 1.49 1.31 3fv6A1 ILE 90 HG13 0.04 0.00 -0.31 -0.04 1.21 0.90 3fv6A1 ILE 90 HG23 0.01 0.00 -0.24 -0.04 0.93 0.66 3fv6A1 ILE 90 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 3fv6A1 HIS 91 H 0.15 0.13 0.13 -0.55 8.41 8.27 3fv6A1 HIS 91 HA 0.04 0.27 0.71 -0.75 4.63 4.90 3fv6A1 HIS 91 HB2 0.03 0.09 0.06 -0.04 3.26 3.40 3fv6A1 HIS 91 HB3 0.03 -0.04 0.09 -0.04 3.20 3.23 3fv6A1 HIS 91 HD2 0.02 0.13 -0.24 -0.04 6.97 6.84 3fv6A1 HIS 91 HE1 0.04 0.08 -0.01 -0.04 7.75 7.81 3fv6A1 GLU 92 H -0.74 0.38 0.27 -0.55 8.60 7.96 3fv6A1 GLU 92 HA -0.02 0.07 0.09 -0.75 4.29 3.68 3fv6A1 GLU 92 HB2 0.04 -0.02 0.05 -0.04 2.09 2.12 3fv6A1 GLU 92 HB3 -0.08 0.05 -0.07 -0.04 1.99 1.85 3fv6A1 GLU 92 HG2 -0.41 0.06 0.16 -0.04 2.34 2.10 3fv6A1 GLU 92 HG3 -0.35 -0.04 -0.01 -0.04 2.34 1.90 3fv6A1 ASN 93 H 0.37 0.03 -0.47 -0.55 8.53 7.92 3fv6A1 ASN 93 HA 0.19 0.17 0.81 -0.75 4.76 5.18 3fv6A1 ASN 93 HB2 0.47 -0.05 0.02 -0.04 2.88 3.28 3fv6A1 ASN 93 HB3 0.17 0.05 0.07 -0.04 2.79 3.04 3fv6A1 ASN 93 HD21 0.22 0.03 -0.01 -0.04 7.03 7.22 3fv6A1 ASN 93 HD22 0.23 0.03 0.09 -0.04 7.74 8.05 3fv6A1 VAL 94 H 0.15 0.36 -0.14 -0.55 8.24 8.07 3fv6A1 VAL 94 HA 0.07 0.05 0.52 -0.75 4.13 4.01 3fv6A1 VAL 94 HB 0.07 0.13 0.07 -0.04 2.12 2.35 3fv6A1 VAL 94 HG13 0.04 0.05 -0.14 -0.04 0.97 0.87 3fv6A1 VAL 94 HG23 0.09 -0.03 0.05 -0.04 0.95 1.02 3fv6A1 SER 95 H 0.05 0.08 0.13 -0.55 8.46 8.18 3fv6A1 SER 95 HA 0.02 0.31 0.39 -0.75 4.49 4.44 3fv6A1 SER 95 HB2 0.06 0.17 -0.07 -0.04 3.95 4.07 3fv6A1 SER 95 HB3 0.05 0.18 -0.07 -0.04 3.93 4.05 3fv6A1 VAL 96 H 0.02 0.70 0.22 -0.55 8.24 8.64 3fv6A1 VAL 96 HA 0.02 0.02 0.51 -0.75 4.13 3.94 3fv6A1 VAL 96 HB 0.05 0.01 0.14 -0.04 2.12 2.28 3fv6A1 VAL 96 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 3fv6A1 VAL 96 HG23 -0.00 0.07 -0.07 -0.04 0.95 0.90 3fv6A1 TYR 97 H 0.16 0.56 -0.10 -0.55 8.29 8.36 3fv6A1 TYR 97 HA 0.02 0.09 0.35 -0.75 4.56 4.27 3fv6A1 TYR 97 HB2 0.01 -0.05 -0.22 -0.04 3.06 2.76 3fv6A1 TYR 97 HB3 0.01 -0.00 -0.00 -0.04 2.98 2.94 3fv6A1 TYR 97 HD2 0.01 0.00 -0.10 -0.04 7.15 7.02 3fv6A1 TYR 97 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.79 3fv6A1 ASP 98 H 0.12 0.11 -0.34 -0.55 8.40 7.73 3fv6A1 ASP 98 HA -0.03 0.07 0.31 -0.75 4.63 4.22 3fv6A1 ASP 98 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 3fv6A1 ASP 98 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 3fv6A1 ALA 99 H 0.01 0.52 -0.28 -0.55 8.40 8.11 3fv6A1 ALA 99 HA -0.01 0.01 0.44 -0.75 4.34 4.03 3fv6A1 ALA 99 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 3fv6A1 ILE 100 H -0.04 0.56 -0.22 -0.55 8.25 8.01 3fv6A1 ILE 100 HA 0.01 0.01 0.44 -0.75 4.18 3.89 3fv6A1 ILE 100 HB -0.11 0.11 0.11 -0.04 1.89 1.96 3fv6A1 ILE 100 HG12 0.05 -0.06 -0.03 -0.04 1.49 1.41 3fv6A1 ILE 100 HG13 0.02 0.07 0.02 -0.04 1.21 1.27 3fv6A1 ILE 100 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.91 3fv6A1 ILE 100 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 3fv6A1 CYS 101 H -0.18 0.50 -0.20 -0.55 8.50 8.07 3fv6A1 CYS 101 HA -0.05 0.02 0.44 -0.75 4.58 4.24 3fv6A1 CYS 101 HB2 -0.12 0.21 0.20 -0.04 2.97 3.22 3fv6A1 CYS 101 HB3 -0.07 -0.03 -0.00 -0.04 2.97 2.82 3fv6A1 THR 102 H -0.03 0.51 -0.13 -0.55 8.28 8.08 3fv6A1 THR 102 HA -0.01 0.00 0.41 -0.75 4.39 4.04 3fv6A1 THR 102 HB -0.02 0.08 0.10 -0.04 4.32 4.43 3fv6A1 THR 102 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 3fv6A1 MET 103 H -0.03 0.50 -0.29 -0.55 8.47 8.10 3fv6A1 MET 103 HA -0.11 -0.03 0.32 -0.75 4.52 3.94 3fv6A1 MET 103 HB2 -0.11 -0.06 -0.02 -0.04 2.15 1.91 3fv6A1 MET 103 HB3 -0.11 0.11 0.14 -0.04 2.03 2.13 3fv6A1 MET 103 HG2 -0.52 0.00 -0.20 -0.04 2.63 1.88 3fv6A1 MET 103 HG3 -0.25 0.24 0.08 -0.04 2.56 2.58 3fv6A1 MET 103 HE3 -0.10 -0.02 -0.42 -0.04 2.10 1.51 3fv6A1 PHE 104 H 0.14 0.50 -0.10 -0.55 8.34 8.32 3fv6A1 PHE 104 HA -0.04 0.05 0.64 -0.75 4.62 4.52 3fv6A1 PHE 104 HB2 -0.06 0.08 0.16 -0.04 3.15 3.29 3fv6A1 PHE 104 HB3 -0.04 -0.01 -0.01 -0.04 3.06 2.96 3fv6A1 PHE 104 HD2 -0.05 0.16 0.02 -0.04 7.28 7.37 3fv6A1 PHE 104 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.25 3fv6A1 PHE 104 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 3fv6A1 LEU 105 H 0.08 0.58 -0.02 -0.55 8.37 8.47 3fv6A1 LEU 105 HA 0.04 0.01 0.48 -0.75 4.35 4.13 3fv6A1 LEU 105 HB2 0.03 -0.00 0.10 -0.04 1.64 1.72 3fv6A1 LEU 105 HB3 0.01 0.03 0.16 -0.04 1.64 1.80 3fv6A1 LEU 105 HG 0.00 0.00 -0.12 -0.04 1.64 1.49 3fv6A1 LEU 105 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 3fv6A1 LEU 105 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 3fv6A1 GLU 106 H -0.02 0.74 -0.09 -0.55 8.60 8.68 3fv6A1 GLU 106 HA -0.02 0.08 0.53 -0.75 4.29 4.13 3fv6A1 GLU 106 HB2 -0.06 0.01 -0.06 -0.04 2.09 1.94 3fv6A1 GLU 106 HB3 -0.05 -0.05 -0.05 -0.04 1.99 1.79 3fv6A1 GLU 106 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 3fv6A1 GLU 106 HG3 -0.04 -0.10 -0.06 -0.04 2.34 2.10 3fv6A1 ASP 107 H -0.06 0.22 -0.45 -0.55 8.40 7.57 3fv6A1 ASP 107 HA -0.11 0.03 0.34 -0.75 4.63 4.13 3fv6A1 ASP 107 HB2 -0.01 0.10 -0.12 -0.04 2.71 2.64 3fv6A1 ASP 107 HB3 -0.03 0.09 -0.00 -0.04 2.70 2.72 3fv6A1 VAL 108 H -0.14 0.36 0.11 -0.55 8.24 8.03 3fv6A1 VAL 108 HA -0.09 0.16 0.78 -0.75 4.13 4.23 3fv6A1 VAL 108 HB -0.12 -0.16 0.12 -0.04 2.12 1.92 3fv6A1 VAL 108 HG13 -0.08 0.07 -0.23 -0.04 0.97 0.69 3fv6A1 VAL 108 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.57 3fv6A1 GLY 109 H -0.10 0.12 0.14 -0.55 8.43 8.05 3fv6A1 GLY 109 HA2 -0.13 0.27 0.92 -0.51 4.01 4.56 3fv6A1 GLY 109 HA3 -0.08 -0.01 0.32 -0.51 4.01 3.73 3fv6A1 THR 110 H -0.15 0.19 -0.01 -0.55 8.28 7.77 3fv6A1 THR 110 HA -0.09 0.19 0.92 -0.75 4.39 4.66 3fv6A1 THR 110 HB -0.18 -0.00 -0.01 -0.04 4.32 4.09 3fv6A1 THR 110 HG23 0.07 0.02 -0.14 -0.04 1.22 1.13 3fv6A1 LEU 111 H -0.09 0.80 0.31 -0.55 8.37 8.84 3fv6A1 LEU 111 HA -0.29 0.24 0.87 -0.75 4.35 4.41 3fv6A1 LEU 111 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.53 3fv6A1 LEU 111 HB3 -0.05 0.02 -0.12 -0.04 1.64 1.45 3fv6A1 LEU 111 HG -0.10 -0.06 -0.28 -0.04 1.64 1.16 3fv6A1 LEU 111 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.73 3fv6A1 LEU 111 HD23 -0.11 0.03 -0.27 -0.04 0.89 0.50 3fv6A1 PHE 112 H -0.18 0.75 0.35 -0.55 8.34 8.71 3fv6A1 PHE 112 HA 0.00 0.18 1.04 -0.75 4.62 5.09 3fv6A1 PHE 112 HB2 0.00 -0.01 0.07 -0.04 3.15 3.18 3fv6A1 PHE 112 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 3fv6A1 PHE 112 HD2 -0.00 0.04 -0.11 -0.04 7.28 7.17 3fv6A1 PHE 112 HE2 -0.01 0.05 -0.12 -0.04 7.38 7.26 3fv6A1 PHE 112 HZ -0.01 0.02 -0.29 -0.04 7.32 6.99 3fv6A1 VAL 113 H 0.14 0.67 0.21 -0.55 8.24 8.71 3fv6A1 VAL 113 HA 0.06 0.25 0.80 -0.75 4.13 4.49 3fv6A1 VAL 113 HB 0.04 -0.07 -0.08 -0.04 2.12 1.97 3fv6A1 VAL 113 HG13 0.00 0.02 -0.32 -0.04 0.97 0.63 3fv6A1 VAL 113 HG23 0.05 0.01 -0.33 -0.04 0.95 0.64 3fv6A1 VAL 114 H 0.02 0.59 0.34 -0.55 8.24 8.64 3fv6A1 VAL 114 HA 0.01 0.29 1.06 -0.75 4.13 4.74 3fv6A1 VAL 114 HB 0.04 -0.10 -0.28 -0.04 2.12 1.74 3fv6A1 VAL 114 HG13 0.07 0.02 -0.41 -0.04 0.97 0.60 3fv6A1 VAL 114 HG23 0.07 0.04 -0.20 -0.04 0.95 0.82 3fv6A1 ASP 115 H -0.02 0.56 0.25 -0.55 8.40 8.64 3fv6A1 ASP 115 HA -0.23 0.12 0.92 -0.75 4.63 4.68 3fv6A1 ASP 115 HB2 -0.05 -0.04 0.21 -0.04 2.71 2.79 3fv6A1 ASP 115 HB3 -0.06 0.12 0.07 -0.04 2.70 2.79 3fv6A1 ARG 116 H 0.05 0.19 0.17 -0.55 8.46 8.32 3fv6A1 ARG 116 HA 0.23 0.08 0.44 -0.75 4.34 4.34 3fv6A1 ARG 116 HB2 0.14 -0.01 0.18 -0.04 1.90 2.16 3fv6A1 ARG 116 HB3 0.06 0.01 0.07 -0.04 1.80 1.90 3fv6A1 ARG 116 HG2 0.04 0.03 -0.01 -0.04 1.67 1.70 3fv6A1 ARG 116 HG3 0.06 0.04 0.03 -0.04 1.67 1.75 3fv6A1 ARG 116 HD2 0.11 -0.05 0.07 -0.04 3.22 3.31 3fv6A1 ARG 116 HD3 0.06 0.02 0.04 -0.04 3.22 3.30 3fv6A1 ASP 117 H 0.03 -0.03 -0.48 -0.55 8.40 7.37 3fv6A1 ASP 117 HA 0.03 0.25 0.71 -0.75 4.63 4.87 3fv6A1 ASP 117 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 3fv6A1 ASP 117 HB3 0.01 0.05 0.06 -0.04 2.70 2.79 3fv6A1 ALA 118 H 0.06 0.61 -0.27 -0.55 8.40 8.25 3fv6A1 ALA 118 HA 0.05 0.03 0.22 -0.75 4.34 3.89 3fv6A1 ALA 118 HB3 0.04 0.05 0.06 -0.04 1.41 1.52 3fv6A1 VAL 119 H 0.02 -0.10 -0.21 -0.55 8.24 7.41 3fv6A1 VAL 119 HA 0.04 0.34 0.72 -0.75 4.13 4.47 3fv6A1 VAL 119 HB -0.01 -0.18 0.01 -0.04 2.12 1.91 3fv6A1 VAL 119 HG13 -0.02 0.04 -0.06 -0.04 0.97 0.90 3fv6A1 VAL 119 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 3fv6A1 LEU 120 H 0.07 0.61 0.24 -0.55 8.37 8.74 3fv6A1 LEU 120 HA 0.03 0.10 0.49 -0.75 4.35 4.22 3fv6A1 LEU 120 HB2 0.03 -0.03 0.00 -0.04 1.64 1.61 3fv6A1 LEU 120 HB3 0.13 -0.02 0.09 -0.04 1.64 1.80 3fv6A1 LEU 120 HG 0.02 -0.02 -0.27 -0.04 1.64 1.33 3fv6A1 LEU 120 HD13 -0.03 0.05 0.01 -0.04 0.93 0.92 3fv6A1 LEU 120 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 3fv6A1 VAL 121 H 0.02 0.68 0.48 -0.55 8.24 8.87 3fv6A1 VAL 121 HA -0.02 0.16 0.89 -0.75 4.13 4.40 3fv6A1 VAL 121 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 3fv6A1 VAL 121 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 3fv6A1 VAL 121 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.59 3fv6A1 GLY 122 H 0.03 0.22 0.30 -0.55 8.43 8.44 3fv6A1 GLY 122 HA2 0.03 0.19 0.63 -0.51 4.01 4.35 3fv6A1 GLY 122 HA3 0.03 0.07 0.22 -0.51 4.01 3.83 3fv6A1 VAL 123 H 0.05 0.54 0.30 -0.55 8.24 8.58 3fv6A1 VAL 123 HA 0.16 0.22 0.90 -0.75 4.13 4.66 3fv6A1 VAL 123 HB 0.18 -0.02 0.07 -0.04 2.12 2.31 3fv6A1 VAL 123 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.85 3fv6A1 VAL 123 HG23 0.05 0.00 -0.03 -0.04 0.95 0.93 3fv6A1 LEU 124 H 0.08 0.56 0.22 -0.55 8.37 8.68 3fv6A1 LEU 124 HA 0.02 0.10 0.85 -0.75 4.35 4.57 3fv6A1 LEU 124 HB2 0.03 -0.02 -0.26 -0.04 1.64 1.34 3fv6A1 LEU 124 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.62 3fv6A1 LEU 124 HG -0.00 0.02 -0.12 -0.04 1.64 1.50 3fv6A1 LEU 124 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 3fv6A1 LEU 124 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 3fv6A1 SER 125 H 0.01 0.14 0.21 -0.55 8.46 8.28 3fv6A1 SER 125 HA -0.02 0.26 1.02 -0.75 4.49 4.99 3fv6A1 SER 125 HB2 -0.01 0.01 0.29 -0.04 3.95 4.21 3fv6A1 SER 125 HB3 0.01 0.09 0.18 -0.04 3.93 4.17 3fv6A1 ARG 126 H -0.05 0.61 0.36 -0.55 8.46 8.83 3fv6A1 ARG 126 HA -0.05 0.09 0.59 -0.75 4.34 4.21 3fv6A1 ARG 126 HB2 -0.09 0.11 0.25 -0.04 1.90 2.13 3fv6A1 ARG 126 HB3 -0.05 -0.04 0.16 -0.04 1.80 1.83 3fv6A1 ARG 126 HG2 -0.04 -0.03 -0.11 -0.04 1.67 1.44 3fv6A1 ARG 126 HG3 -0.11 0.02 0.06 -0.04 1.67 1.60 3fv6A1 ARG 126 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.10 3fv6A1 ARG 126 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 3fv6A1 LYS 127 H -0.01 0.12 -0.06 -0.55 8.42 7.91 3fv6A1 LYS 127 HA -0.00 0.11 0.56 -0.75 4.32 4.23 3fv6A1 LYS 127 HB2 -0.00 0.05 0.14 -0.04 1.87 2.01 3fv6A1 LYS 127 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 3fv6A1 LYS 127 HG2 0.01 0.01 -0.16 -0.04 1.46 1.28 3fv6A1 LYS 127 HG3 0.01 0.00 0.06 -0.04 1.46 1.48 3fv6A1 LYS 127 HD2 0.00 0.01 0.04 -0.04 1.69 1.71 3fv6A1 LYS 127 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 3fv6A1 LYS 127 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3fv6A1 LYS 127 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3fv6A1 ASP 128 H -0.00 0.10 -0.26 -0.55 8.40 7.70 3fv6A1 ASP 128 HA 0.01 0.10 0.26 -0.75 4.63 4.25 3fv6A1 ASP 128 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 3fv6A1 ASP 128 HB3 0.01 0.09 0.01 -0.04 2.70 2.77 3fv6A1 LEU 129 H -0.00 0.36 -0.26 -0.55 8.37 7.92 3fv6A1 LEU 129 HA 0.02 0.04 0.52 -0.75 4.35 4.17 3fv6A1 LEU 129 HB2 -0.01 0.11 0.12 -0.04 1.64 1.83 3fv6A1 LEU 129 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 3fv6A1 LEU 129 HG -0.01 0.03 -0.08 -0.04 1.64 1.53 3fv6A1 LEU 129 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.63 3fv6A1 LEU 129 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 3fv6A1 LEU 130 H 0.01 0.57 -0.06 -0.55 8.37 8.35 3fv6A1 LEU 130 HA 0.04 0.02 0.53 -0.75 4.35 4.17 3fv6A1 LEU 130 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 3fv6A1 LEU 130 HB3 0.01 0.10 0.16 -0.04 1.64 1.87 3fv6A1 LEU 130 HG 0.02 0.02 -0.12 -0.04 1.64 1.52 3fv6A1 LEU 130 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 3fv6A1 LEU 130 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3fv6A1 ARG 131 H 0.01 0.46 -0.25 -0.55 8.46 8.13 3fv6A1 ARG 131 HA 0.01 0.04 0.33 -0.75 4.34 3.96 3fv6A1 ARG 131 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 3fv6A1 ARG 131 HB3 0.01 0.08 0.17 -0.04 1.80 2.03 3fv6A1 ARG 131 HG2 0.01 -0.00 -0.15 -0.04 1.67 1.49 3fv6A1 ARG 131 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 3fv6A1 ARG 131 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3fv6A1 ARG 131 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 3fv6A1 ALA 132 H 0.02 0.54 -0.08 -0.55 8.40 8.33 3fv6A1 ALA 132 HA 0.02 -0.00 0.52 -0.75 4.34 4.12 3fv6A1 ALA 132 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3fv6A1 SER 133 H 0.03 0.55 -0.20 -0.55 8.46 8.30 3fv6A1 SER 133 HA 0.04 -0.00 0.39 -0.75 4.49 4.17 3fv6A1 SER 133 HB2 0.06 -0.09 0.06 -0.04 3.95 3.94 3fv6A1 SER 133 HB3 0.05 0.14 0.11 -0.04 3.93 4.20 3fv6A1 ILE 134 H 0.02 0.53 -0.19 -0.55 8.25 8.06 3fv6A1 ILE 134 HA 0.02 0.11 0.72 -0.75 4.18 4.27 3fv6A1 ILE 134 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 3fv6A1 ILE 134 HG12 0.01 -0.06 0.07 -0.04 1.49 1.47 3fv6A1 ILE 134 HG13 0.01 -0.00 0.17 -0.04 1.21 1.35 3fv6A1 ILE 134 HG23 0.01 0.01 0.04 -0.04 0.93 0.96 3fv6A1 ILE 134 HD13 0.02 0.00 0.04 -0.04 0.88 0.89 3fv6A1 GLY 135 H 0.02 0.16 -0.91 -0.55 8.43 7.15 3fv6A1 GLY 135 HA2 0.01 0.13 0.75 -0.51 4.01 4.39 3fv6A1 GLY 135 HA3 0.01 -0.05 0.35 -0.51 4.01 3.81 3fv6A1 GLN 136 H 0.01 0.02 0.16 -0.55 8.47 8.12 3fv6A1 GLN 136 HA 0.01 0.25 0.72 -0.75 4.36 4.59 3fv6A1 GLN 136 HB2 0.00 0.00 0.07 -0.04 2.15 2.19 3fv6A1 GLN 136 HB3 0.00 0.04 -0.21 -0.04 2.02 1.82 3fv6A1 GLN 136 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 3fv6A1 GLN 136 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 3fv6A1 GLN 136 HE21 0.01 0.04 0.06 -0.04 6.97 7.04 3fv6A1 GLN 136 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 3fv6A1 GLN 137 H 0.01 0.09 0.10 -0.55 8.47 8.12 3fv6A1 GLN 137 HA 0.00 0.14 0.74 -0.75 4.36 4.49 3fv6A1 GLN 137 HB2 0.00 -0.01 -0.09 -0.04 2.15 2.01 3fv6A1 GLN 137 HB3 0.00 0.01 0.07 -0.04 2.02 2.05 3fv6A1 GLN 137 HG2 0.00 0.05 0.00 -0.04 2.40 2.42 3fv6A1 GLN 137 HG3 0.01 -0.14 0.06 -0.04 2.39 2.28 3fv6A1 GLN 137 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 3fv6A1 GLN 137 HE22 0.01 -0.01 0.08 -0.04 7.69 7.73 3fv6A1 GLU 138 H -0.00 0.18 0.13 -0.55 8.60 8.36 3fv6A1 GLU 138 HA -0.01 0.12 0.53 -0.75 4.29 4.17 3fv6A1 GLU 138 HB2 -0.01 0.11 0.16 -0.04 2.09 2.31 3fv6A1 GLU 138 HB3 -0.01 -0.01 0.25 -0.04 1.99 2.18 3fv6A1 GLU 138 HG2 -0.02 0.08 0.03 -0.04 2.34 2.39 3fv6A1 GLU 138 HG3 -0.02 -0.15 -0.04 -0.04 2.34 2.08 3fv6A1 LEU 139 H 0.00 0.37 0.23 -0.55 8.37 8.43 3fv6A1 LEU 139 HA 0.02 0.04 0.19 -0.75 4.35 3.84 3fv6A1 LEU 139 HB2 0.06 -0.07 0.05 -0.04 1.64 1.64 3fv6A1 LEU 139 HB3 0.03 0.22 -0.01 -0.04 1.64 1.84 3fv6A1 LEU 139 HG 0.17 -0.12 -0.15 -0.04 1.64 1.50 3fv6A1 LEU 139 HD13 0.08 0.06 -0.08 -0.04 0.93 0.95 3fv6A1 LEU 139 HD23 0.03 0.01 0.04 -0.04 0.89 0.92 3fv6A1 THR 140 H -0.03 0.13 -0.26 -0.55 8.28 7.57 3fv6A1 THR 140 HA 0.03 0.01 0.59 -0.75 4.39 4.26 3fv6A1 THR 140 HB -0.10 -0.04 0.03 -0.04 4.32 4.17 3fv6A1 THR 140 HG23 -0.06 0.03 -0.13 -0.04 1.22 1.02 3fv6A1 SER 141 H -0.00 0.46 -0.21 -0.55 8.46 8.15 3fv6A1 SER 141 HA 0.00 0.17 0.80 -0.75 4.49 4.71 3fv6A1 SER 141 HB2 -0.01 0.24 0.21 -0.04 3.95 4.36 3fv6A1 SER 141 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.86 3fv6A1 VAL 142 H 0.00 0.02 0.03 -0.55 8.24 7.74 3fv6A1 VAL 142 HA -0.03 0.14 0.23 -0.75 4.13 3.71 3fv6A1 VAL 142 HB -0.00 -0.12 0.11 -0.04 2.12 2.06 3fv6A1 VAL 142 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.81 3fv6A1 VAL 142 HG23 -0.01 0.06 -0.09 -0.04 0.95 0.87 3fv6A1 PRO 143 HA -0.06 0.22 0.38 -0.51 4.44 4.47 3fv6A1 PRO 143 HB2 -0.59 -0.06 0.02 -0.04 2.28 1.60 3fv6A1 PRO 143 HB3 -0.05 0.12 0.07 -0.04 2.02 2.13 3fv6A1 PRO 143 HG2 -0.46 -0.02 0.07 -0.04 2.03 1.57 3fv6A1 PRO 143 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 3fv6A1 PRO 143 HD2 -0.12 0.01 0.21 -0.04 3.68 3.74 3fv6A1 PRO 143 HD3 -0.04 0.36 0.29 -0.04 3.65 4.22 3fv6A1 VAL 144 H -0.05 0.57 0.07 -0.55 8.24 8.28 3fv6A1 VAL 144 HA -0.04 0.02 0.17 -0.75 4.13 3.52 3fv6A1 VAL 144 HB 0.01 -0.06 -0.10 -0.04 2.12 1.93 3fv6A1 VAL 144 HG13 0.01 0.03 -0.23 -0.04 0.97 0.74 3fv6A1 VAL 144 HG23 0.02 0.04 -0.13 -0.04 0.95 0.85 3fv6A1 HIS 145 H -0.13 0.38 -0.15 -0.55 8.41 7.96 3fv6A1 HIS 145 HA -0.00 0.04 0.37 -0.75 4.63 4.28 3fv6A1 HIS 145 HB2 -0.01 0.01 0.05 -0.04 3.26 3.27 3fv6A1 HIS 145 HB3 -0.02 -0.04 0.07 -0.04 3.20 3.16 3fv6A1 HIS 145 HD2 0.01 0.05 -0.08 -0.04 6.97 6.90 3fv6A1 HIS 145 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 3fv6A1 ILE 146 H -0.27 0.44 -0.54 -0.55 8.25 7.33 3fv6A1 ILE 146 HA 0.06 0.06 0.27 -0.75 4.18 3.81 3fv6A1 ILE 146 HB -0.09 0.08 0.03 -0.04 1.89 1.87 3fv6A1 ILE 146 HG12 -0.37 -0.04 -0.01 -0.04 1.49 1.03 3fv6A1 ILE 146 HG13 -0.10 -0.05 0.03 -0.04 1.21 1.05 3fv6A1 ILE 146 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3fv6A1 ILE 146 HD13 0.07 -0.00 -0.01 -0.04 0.88 0.89 3fv6A1 ILE 147 H -0.02 0.17 -0.19 -0.55 8.25 7.65 3fv6A1 ILE 147 HA 0.01 0.25 0.99 -0.75 4.18 4.68 3fv6A1 ILE 147 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 3fv6A1 ILE 147 HG12 -0.01 -0.04 -0.05 -0.04 1.49 1.35 3fv6A1 ILE 147 HG13 0.00 0.11 -0.20 -0.04 1.21 1.08 3fv6A1 ILE 147 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3fv6A1 ILE 147 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.71 3fv6A1 MET 148 H 0.02 0.39 -0.03 -0.55 8.47 8.31 3fv6A1 MET 148 HA 0.02 -0.02 0.50 -0.75 4.52 4.27 3fv6A1 MET 148 HB2 0.04 -0.03 -0.08 -0.04 2.15 2.04 3fv6A1 MET 148 HB3 0.03 -0.01 -0.08 -0.04 2.03 1.92 3fv6A1 MET 148 HG2 0.05 0.11 -0.03 -0.04 2.63 2.72 3fv6A1 MET 148 HG3 0.03 0.06 -0.50 -0.04 2.56 2.11 3fv6A1 MET 148 HE3 0.04 0.04 -0.08 -0.04 2.10 2.05 3fv6A1 THR 149 H 0.03 0.41 0.37 -0.55 8.28 8.54 3fv6A1 THR 149 HA 0.02 0.09 0.66 -0.75 4.39 4.40 3fv6A1 THR 149 HB 0.03 -0.13 0.18 -0.04 4.32 4.36 3fv6A1 THR 149 HG23 0.02 0.04 -0.10 -0.04 1.22 1.13 3fv6A1 ARG 150 H 0.01 0.11 0.21 -0.55 8.46 8.24 3fv6A1 ARG 150 HA 0.01 0.35 0.94 -0.75 4.34 4.88 3fv6A1 ARG 150 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 3fv6A1 ARG 150 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.74 3fv6A1 ARG 150 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 3fv6A1 ARG 150 HG3 0.02 0.18 -0.15 -0.04 1.67 1.68 3fv6A1 ARG 150 HD2 0.01 -0.01 0.01 -0.04 3.22 3.20 3fv6A1 ARG 150 HD3 0.00 -0.06 0.00 -0.04 3.22 3.12 3fv6A1 MET 151 H -0.01 0.26 0.11 -0.55 8.47 8.29 3fv6A1 MET 151 HA -0.00 0.02 0.21 -0.75 4.52 3.99 3fv6A1 MET 151 HB2 -0.02 0.03 -0.05 -0.04 2.15 2.07 3fv6A1 MET 151 HB3 -0.04 0.00 0.17 -0.04 2.03 2.12 3fv6A1 MET 151 HG2 -0.08 0.10 0.04 -0.04 2.63 2.64 3fv6A1 MET 151 HG3 -0.10 -0.01 0.13 -0.04 2.56 2.54 3fv6A1 MET 151 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 3fv6A1 PRO 152 HA -0.01 0.16 -0.18 -0.51 4.44 3.89 3fv6A1 PRO 152 HB2 -0.00 0.02 0.05 -0.04 2.28 2.30 3fv6A1 PRO 152 HB3 -0.01 0.02 0.11 -0.04 2.02 2.11 3fv6A1 PRO 152 HG2 -0.01 0.02 0.02 -0.04 2.03 2.03 3fv6A1 PRO 152 HG3 -0.02 0.08 0.07 -0.04 2.03 2.13 3fv6A1 PRO 152 HD2 -0.00 0.05 -0.15 -0.04 3.68 3.53 3fv6A1 PRO 152 HD3 -0.01 0.06 -0.52 -0.04 3.65 3.13 3fv6A1 ASN 153 H 0.00 0.34 0.23 -0.55 8.53 8.55 3fv6A1 ASN 153 HA 0.00 0.15 0.37 -0.75 4.76 4.54 3fv6A1 ASN 153 HB2 0.01 -0.02 0.19 -0.04 2.88 3.03 3fv6A1 ASN 153 HB3 0.01 -0.02 0.22 -0.04 2.79 2.96 3fv6A1 ASN 153 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 3fv6A1 ASN 153 HD22 0.00 -0.07 -0.01 -0.04 7.74 7.62 3fv6A1 ILE 154 H 0.00 0.13 -0.43 -0.55 8.25 7.40 3fv6A1 ILE 154 HA -0.00 0.13 0.78 -0.75 4.18 4.34 3fv6A1 ILE 154 HB -0.02 0.03 -0.19 -0.04 1.89 1.67 3fv6A1 ILE 154 HG12 0.01 -0.02 -0.27 -0.04 1.49 1.17 3fv6A1 ILE 154 HG13 0.03 0.02 -0.19 -0.04 1.21 1.04 3fv6A1 ILE 154 HG23 0.01 0.00 -0.33 -0.04 0.93 0.57 3fv6A1 ILE 154 HD13 0.02 -0.00 -0.32 -0.04 0.88 0.53 3fv6A1 THR 155 H -0.04 0.15 0.12 -0.55 8.28 7.97 3fv6A1 THR 155 HA -0.09 0.13 0.75 -0.75 4.39 4.43 3fv6A1 THR 155 HB -0.12 -0.03 0.11 -0.04 4.32 4.24 3fv6A1 THR 155 HG23 -0.46 0.01 -0.09 -0.04 1.22 0.63 3fv6A1 VAL 156 H -0.10 0.15 0.11 -0.55 8.24 7.86 3fv6A1 VAL 156 HA -0.17 0.26 0.98 -0.75 4.13 4.45 3fv6A1 VAL 156 HB -0.30 0.04 0.09 -0.04 2.12 1.91 3fv6A1 VAL 156 HG13 -0.05 0.00 -0.19 -0.04 0.97 0.69 3fv6A1 VAL 156 HG23 -0.33 -0.03 -0.19 -0.04 0.95 0.36 3fv6A1 CYS 157 H -0.17 0.68 0.33 -0.55 8.50 8.80 3fv6A1 CYS 157 HA -0.12 0.11 0.26 -0.75 4.58 4.07 3fv6A1 CYS 157 HB2 -0.04 -0.07 0.12 -0.04 2.97 2.94 3fv6A1 CYS 157 HB3 -0.06 0.10 -0.09 -0.04 2.97 2.88 3fv6A1 ARG 158 H -0.09 0.14 0.16 -0.55 8.46 8.11 3fv6A1 ARG 158 HA -0.12 0.33 0.87 -0.75 4.34 4.67 3fv6A1 ARG 158 HB2 -0.10 -0.04 0.10 -0.04 1.90 1.82 3fv6A1 ARG 158 HB3 -0.09 -0.02 0.19 -0.04 1.80 1.83 3fv6A1 ARG 158 HG2 -0.15 0.08 0.00 -0.04 1.67 1.56 3fv6A1 ARG 158 HG3 -0.19 -0.03 -0.44 -0.04 1.67 0.96 3fv6A1 ARG 158 HD2 -0.10 -0.01 -0.06 -0.04 3.22 3.00 3fv6A1 ARG 158 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.09 3fv6A1 ARG 159 H -0.07 0.28 0.13 -0.55 8.46 8.25 3fv6A1 ARG 159 HA -0.04 0.07 0.29 -0.75 4.34 3.91 3fv6A1 ARG 159 HB2 -0.05 0.01 0.08 -0.04 1.90 1.90 3fv6A1 ARG 159 HB3 -0.04 0.02 0.06 -0.04 1.80 1.80 3fv6A1 ARG 159 HG2 -0.04 -0.00 -0.05 -0.04 1.67 1.54 3fv6A1 ARG 159 HG3 -0.05 0.02 0.02 -0.04 1.67 1.62 3fv6A1 ARG 159 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 3fv6A1 ARG 159 HD3 -0.03 0.01 0.02 -0.04 3.22 3.17 3fv6A1 GLU 160 H -0.08 0.01 -0.34 -0.55 8.60 7.64 3fv6A1 GLU 160 HA -0.10 0.14 0.46 -0.75 4.29 4.04 3fv6A1 GLU 160 HB2 -0.12 0.00 -0.04 -0.04 2.09 1.89 3fv6A1 GLU 160 HB3 -0.11 0.07 0.09 -0.04 1.99 2.00 3fv6A1 GLU 160 HG2 -0.06 0.07 0.01 -0.04 2.34 2.32 3fv6A1 GLU 160 HG3 -0.06 -0.05 -0.03 -0.04 2.34 2.17 3fv6A1 ASP 161 H -0.10 0.27 -0.29 -0.55 8.40 7.73 3fv6A1 ASP 161 HA -0.26 0.08 0.51 -0.75 4.63 4.21 3fv6A1 ASP 161 HB2 -0.04 0.15 0.09 -0.04 2.71 2.86 3fv6A1 ASP 161 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 3fv6A1 TYR 162 H 0.00 0.09 0.20 -0.55 8.29 8.03 3fv6A1 TYR 162 HA 0.04 0.33 0.65 -0.75 4.56 4.83 3fv6A1 TYR 162 HB2 0.01 -0.19 0.20 -0.04 3.06 3.03 3fv6A1 TYR 162 HB3 0.01 0.13 0.08 -0.04 2.98 3.15 3fv6A1 TYR 162 HD2 0.02 0.00 -0.12 -0.04 7.15 7.01 3fv6A1 TYR 162 HE2 0.01 0.01 0.06 -0.04 6.85 6.89 3fv6A1 VAL 163 H 0.16 0.85 0.24 -0.55 8.24 8.94 3fv6A1 VAL 163 HA 0.07 -0.00 0.13 -0.75 4.13 3.57 3fv6A1 VAL 163 HB -0.06 -0.03 -0.09 -0.04 2.12 1.89 3fv6A1 VAL 163 HG13 0.05 0.01 -0.31 -0.04 0.97 0.67 3fv6A1 VAL 163 HG23 -0.06 0.08 -0.06 -0.04 0.95 0.86 3fv6A1 MET 164 H 0.04 0.24 -0.12 -0.55 8.47 8.08 3fv6A1 MET 164 HA -0.02 0.08 0.50 -0.75 4.52 4.33 3fv6A1 MET 164 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 3fv6A1 MET 164 HB3 -0.03 0.02 -0.04 -0.04 2.03 1.93 3fv6A1 MET 164 HG2 -0.03 0.14 -0.06 -0.04 2.63 2.64 3fv6A1 MET 164 HG3 -0.05 0.02 -0.14 -0.04 2.56 2.36 3fv6A1 MET 164 HE3 -0.06 0.03 -0.06 -0.04 2.10 1.97 3fv6A1 ASP 165 H 0.07 0.18 -0.18 -0.55 8.40 7.92 3fv6A1 ASP 165 HA -0.05 0.07 0.54 -0.75 4.63 4.44 3fv6A1 ASP 165 HB2 0.11 0.17 0.17 -0.04 2.71 3.11 3fv6A1 ASP 165 HB3 0.04 -0.00 0.01 -0.04 2.70 2.71 3fv6A1 ILE 166 H 0.08 0.37 -0.20 -0.55 8.25 7.95 3fv6A1 ILE 166 HA 0.28 0.05 0.29 -0.75 4.18 4.04 3fv6A1 ILE 166 HB 0.07 0.09 0.02 -0.04 1.89 2.03 3fv6A1 ILE 166 HG12 0.05 -0.02 -0.15 -0.04 1.49 1.33 3fv6A1 ILE 166 HG13 0.09 0.02 -0.10 -0.04 1.21 1.17 3fv6A1 ILE 166 HG23 0.06 -0.00 -0.28 -0.04 0.93 0.66 3fv6A1 ILE 166 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.78 3fv6A1 ALA 167 H 0.02 0.47 -0.22 -0.55 8.40 8.13 3fv6A1 ALA 167 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 3fv6A1 ALA 167 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 3fv6A1 LYS 168 H -0.03 0.50 -0.16 -0.55 8.42 8.17 3fv6A1 LYS 168 HA -0.03 0.01 0.46 -0.75 4.32 4.00 3fv6A1 LYS 168 HB2 -0.13 0.19 0.16 -0.04 1.87 2.05 3fv6A1 LYS 168 HB3 -0.11 -0.04 -0.06 -0.04 1.79 1.54 3fv6A1 LYS 168 HG2 -0.04 -0.04 0.05 -0.04 1.46 1.38 3fv6A1 LYS 168 HG3 -0.05 0.09 0.06 -0.04 1.46 1.52 3fv6A1 LYS 168 HD2 -0.08 0.00 0.01 -0.04 1.69 1.57 3fv6A1 LYS 168 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 3fv6A1 LYS 168 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 3fv6A1 LYS 168 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 3fv6A1 HIS 169 H -0.05 0.42 -0.20 -0.55 8.41 8.03 3fv6A1 HIS 169 HA 0.01 0.00 0.48 -0.75 4.63 4.36 3fv6A1 HIS 169 HB2 0.01 0.16 0.09 -0.04 3.26 3.49 3fv6A1 HIS 169 HB3 0.01 -0.04 -0.11 -0.04 3.20 3.01 3fv6A1 HIS 169 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 3fv6A1 HIS 169 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.59 3fv6A1 LEU 170 H 0.10 0.64 -0.09 -0.55 8.37 8.47 3fv6A1 LEU 170 HA 0.05 -0.02 0.39 -0.75 4.35 4.03 3fv6A1 LEU 170 HB2 0.04 0.09 0.09 -0.04 1.64 1.81 3fv6A1 LEU 170 HB3 0.03 0.03 -0.01 -0.04 1.64 1.66 3fv6A1 LEU 170 HG 0.06 0.13 -0.15 -0.04 1.64 1.63 3fv6A1 LEU 170 HD13 0.03 -0.04 -0.30 -0.04 0.93 0.58 3fv6A1 LEU 170 HD23 0.04 -0.01 -0.42 -0.04 0.89 0.47 3fv6A1 ILE 171 H 0.03 0.43 -0.28 -0.55 8.25 7.89 3fv6A1 ILE 171 HA 0.01 0.03 0.44 -0.75 4.18 3.91 3fv6A1 ILE 171 HB 0.00 0.10 0.19 -0.04 1.89 2.14 3fv6A1 ILE 171 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.40 3fv6A1 ILE 171 HG13 0.01 0.07 0.02 -0.04 1.21 1.26 3fv6A1 ILE 171 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 3fv6A1 ILE 171 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.74 3fv6A1 GLU 172 H 0.02 0.52 0.06 -0.55 8.60 8.65 3fv6A1 GLU 172 HA 0.01 0.00 0.39 -0.75 4.29 3.94 3fv6A1 GLU 172 HB2 0.05 0.00 0.13 -0.04 2.09 2.24 3fv6A1 GLU 172 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 3fv6A1 GLU 172 HG2 0.00 -0.07 0.09 -0.04 2.34 2.32 3fv6A1 GLU 172 HG3 0.01 0.44 0.19 -0.04 2.34 2.94 3fv6A1 LYS 173 H 0.05 0.51 -0.17 -0.55 8.42 8.25 3fv6A1 LYS 173 HA 0.03 0.03 0.31 -0.75 4.32 3.94 3fv6A1 LYS 173 HB2 0.04 0.12 0.05 -0.04 1.87 2.05 3fv6A1 LYS 173 HB3 0.03 -0.07 0.05 -0.04 1.79 1.75 3fv6A1 LYS 173 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.42 3fv6A1 LYS 173 HG3 0.08 0.06 0.07 -0.04 1.46 1.62 3fv6A1 LYS 173 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.60 3fv6A1 LYS 173 HD3 0.02 0.01 0.03 -0.04 1.68 1.69 3fv6A1 LYS 173 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 3fv6A1 LYS 173 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3fv6A1 GLN 174 H 0.03 0.30 -0.56 -0.55 8.47 7.69 3fv6A1 GLN 174 HA 0.02 0.05 0.34 -0.75 4.36 4.01 3fv6A1 GLN 174 HB2 0.01 0.10 -0.02 -0.04 2.15 2.20 3fv6A1 GLN 174 HB3 0.01 -0.13 0.19 -0.04 2.02 2.04 3fv6A1 GLN 174 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 3fv6A1 GLN 174 HG3 0.01 0.30 -0.15 -0.04 2.39 2.51 3fv6A1 GLN 174 HE21 0.01 -0.10 0.02 -0.04 6.97 6.86 3fv6A1 GLN 174 HE22 0.01 0.15 0.04 -0.04 7.69 7.86 3fv6A1 ILE 175 H 0.02 0.44 0.07 -0.55 8.25 8.24 3fv6A1 ILE 175 HA 0.02 0.09 0.83 -0.75 4.18 4.36 3fv6A1 ILE 175 HB 0.03 -0.14 0.13 -0.04 1.89 1.87 3fv6A1 ILE 175 HG12 0.03 0.01 -0.16 -0.04 1.49 1.33 3fv6A1 ILE 175 HG13 0.03 -0.07 -0.13 -0.04 1.21 1.01 3fv6A1 ILE 175 HG23 0.02 0.07 -0.10 -0.04 0.93 0.88 3fv6A1 ILE 175 HD13 0.02 0.04 0.00 -0.04 0.88 0.91 3fv6A1 ASP 176 H 0.01 0.11 0.18 -0.55 8.40 8.16 3fv6A1 ASP 176 HA 0.02 0.19 0.87 -0.75 4.63 4.95 3fv6A1 ASP 176 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.77 3fv6A1 ASP 176 HB3 0.00 -0.10 0.15 -0.04 2.70 2.71 3fv6A1 ALA 177 H 0.05 0.20 -0.05 -0.55 8.40 8.05 3fv6A1 ALA 177 HA 0.06 0.32 0.99 -0.75 4.34 4.96 3fv6A1 ALA 177 HB3 0.09 -0.02 -0.14 -0.04 1.41 1.30 3fv6A1 LEU 178 H 0.09 0.57 0.34 -0.55 8.37 8.82 3fv6A1 LEU 178 HA 0.02 0.22 0.74 -0.75 4.35 4.58 3fv6A1 LEU 178 HB2 -0.01 -0.12 -0.11 -0.04 1.64 1.36 3fv6A1 LEU 178 HB3 -0.07 0.17 -0.08 -0.04 1.64 1.62 3fv6A1 LEU 178 HG 0.02 -0.05 -0.26 -0.04 1.64 1.31 3fv6A1 LEU 178 HD13 -0.03 -0.01 -0.22 -0.04 0.93 0.63 3fv6A1 LEU 178 HD23 -0.03 0.06 -0.10 -0.04 0.89 0.78 3fv6A1 PRO 179 HA -0.48 0.18 0.88 -0.51 4.44 4.50 3fv6A1 PRO 179 HB2 -0.55 0.01 -0.11 -0.04 2.28 1.60 3fv6A1 PRO 179 HB3 -1.77 0.01 0.05 -0.04 2.02 0.28 3fv6A1 PRO 179 HG2 -0.27 -0.01 0.11 -0.04 2.03 1.82 3fv6A1 PRO 179 HG3 -0.36 0.02 -0.03 -0.04 2.03 1.62 3fv6A1 PRO 179 HD2 -0.14 0.39 0.29 -0.04 3.68 4.17 3fv6A1 PRO 179 HD3 -0.21 0.08 0.03 -0.04 3.65 3.51 3fv6A1 VAL 180 H -0.08 0.39 -0.02 -0.55 8.24 7.98 3fv6A1 VAL 180 HA -0.12 0.23 0.71 -0.75 4.13 4.20 3fv6A1 VAL 180 HB -0.03 -0.09 -0.07 -0.04 2.12 1.90 3fv6A1 VAL 180 HG13 -0.05 0.01 -0.34 -0.04 0.97 0.54 3fv6A1 VAL 180 HG23 0.00 0.01 -0.39 -0.04 0.95 0.53 3fv6A1 ILE 181 H -0.19 0.70 0.34 -0.55 8.25 8.54 3fv6A1 ILE 181 HA -0.12 0.21 1.08 -0.75 4.18 4.60 3fv6A1 ILE 181 HB -0.23 0.05 -0.01 -0.04 1.89 1.66 3fv6A1 ILE 181 HG12 -0.77 -0.02 -0.11 -0.04 1.49 0.55 3fv6A1 ILE 181 HG13 -0.39 0.19 0.05 -0.04 1.21 1.01 3fv6A1 ILE 181 HG23 -0.19 -0.02 -0.37 -0.04 0.93 0.31 3fv6A1 ILE 181 HD13 -0.79 -0.03 -0.36 -0.04 0.88 -0.34 3fv6A1 LYS 182 H -0.07 0.74 0.37 -0.55 8.42 8.91 3fv6A1 LYS 182 HA -0.08 0.08 0.87 -0.75 4.32 4.43 3fv6A1 LYS 182 HB2 -0.03 0.02 0.02 -0.04 1.87 1.83 3fv6A1 LYS 182 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 3fv6A1 LYS 182 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.41 3fv6A1 LYS 182 HG3 -0.03 -0.03 0.08 -0.04 1.46 1.44 3fv6A1 LYS 182 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 3fv6A1 LYS 182 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.55 3fv6A1 LYS 182 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3fv6A1 LYS 182 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 3fv6A1 ASP 183 H -0.04 0.13 0.10 -0.55 8.40 8.04 3fv6A1 ASP 183 HA 0.12 0.16 0.64 -0.75 4.63 4.79 3fv6A1 ASP 183 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 3fv6A1 ASP 183 HB3 0.06 0.07 -0.02 -0.04 2.70 2.77 3fv6A1 THR 184 H 0.08 0.49 0.30 -0.55 8.28 8.60 3fv6A1 THR 184 HA 0.02 0.28 0.94 -0.75 4.39 4.88 3fv6A1 THR 184 HB 0.02 -0.05 0.17 -0.04 4.32 4.41 3fv6A1 THR 184 HG23 0.02 0.05 -0.16 -0.04 1.22 1.09 3fv6A1 ASP 185 H 0.01 0.16 0.15 -0.55 8.40 8.18 3fv6A1 ASP 185 HA 0.01 0.11 0.47 -0.75 4.63 4.46 3fv6A1 ASP 185 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 3fv6A1 ASP 185 HB3 0.01 0.06 0.00 -0.04 2.70 2.72 3fv6A1 LYS 186 H 0.02 -0.05 -0.29 -0.55 8.42 7.54 3fv6A1 LYS 186 HA 0.00 0.15 0.59 -0.75 4.32 4.31 3fv6A1 LYS 186 HB2 0.02 -0.08 0.01 -0.04 1.87 1.78 3fv6A1 LYS 186 HB3 0.02 0.04 -0.17 -0.04 1.79 1.64 3fv6A1 LYS 186 HG2 0.01 0.11 -0.02 -0.04 1.46 1.52 3fv6A1 LYS 186 HG3 0.01 -0.02 0.00 -0.04 1.46 1.40 3fv6A1 LYS 186 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 3fv6A1 LYS 186 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 3fv6A1 LYS 186 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3fv6A1 LYS 186 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3fv6A1 GLY 187 H 0.04 0.04 -0.04 -0.55 8.43 7.93 3fv6A1 GLY 187 HA2 0.01 0.09 0.16 -0.51 4.01 3.76 3fv6A1 GLY 187 HA3 -0.02 0.17 0.84 -0.51 4.01 4.49 3fv6A1 PHE 188 H 0.04 0.20 0.14 -0.55 8.34 8.17 3fv6A1 PHE 188 HA -0.03 0.21 0.70 -0.75 4.62 4.75 3fv6A1 PHE 188 HB2 -0.04 0.01 0.23 -0.04 3.15 3.30 3fv6A1 PHE 188 HB3 -0.06 -0.00 -0.01 -0.04 3.06 2.95 3fv6A1 PHE 188 HD2 -0.05 -0.01 -0.16 -0.04 7.28 7.01 3fv6A1 PHE 188 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.24 3fv6A1 PHE 188 HZ -0.03 0.02 -0.06 -0.04 7.32 7.20 3fv6A1 GLU 189 H 0.07 0.62 0.38 -0.55 8.60 9.12 3fv6A1 GLU 189 HA 0.05 0.21 0.92 -0.75 4.29 4.72 3fv6A1 GLU 189 HB2 0.02 -0.05 0.14 -0.04 2.09 2.15 3fv6A1 GLU 189 HB3 0.02 0.09 0.05 -0.04 1.99 2.11 3fv6A1 GLU 189 HG2 0.04 0.17 -0.06 -0.04 2.34 2.44 3fv6A1 GLU 189 HG3 0.04 -0.08 -0.18 -0.04 2.34 2.08 3fv6A1 VAL 190 H 0.03 0.20 0.11 -0.55 8.24 8.02 3fv6A1 VAL 190 HA -0.05 0.09 0.49 -0.75 4.13 3.91 3fv6A1 VAL 190 HB 0.07 0.01 0.07 -0.04 2.12 2.23 3fv6A1 VAL 190 HG13 0.15 0.01 -0.09 -0.04 0.97 1.00 3fv6A1 VAL 190 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.83 3fv6A1 ILE 191 H -0.03 0.66 0.46 -0.55 8.25 8.79 3fv6A1 ILE 191 HA 0.02 0.24 0.99 -0.75 4.18 4.67 3fv6A1 ILE 191 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 3fv6A1 ILE 191 HG12 -0.05 0.01 -0.33 -0.04 1.49 1.08 3fv6A1 ILE 191 HG13 -0.03 0.01 -0.39 -0.04 1.21 0.76 3fv6A1 ILE 191 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 3fv6A1 ILE 191 HD13 -0.04 -0.03 -0.17 -0.04 0.88 0.60 3fv6A1 GLY 192 H 0.03 0.29 0.37 -0.55 8.43 8.57 3fv6A1 GLY 192 HA2 0.06 0.25 0.50 -0.51 4.01 4.31 3fv6A1 GLY 192 HA3 0.03 0.01 0.41 -0.51 4.01 3.95 3fv6A1 ARG 193 H 0.09 0.64 0.29 -0.55 8.46 8.93 3fv6A1 ARG 193 HA 0.28 0.19 0.79 -0.75 4.34 4.84 3fv6A1 ARG 193 HB2 0.29 -0.02 -0.13 -0.04 1.90 2.00 3fv6A1 ARG 193 HB3 0.09 0.04 -0.31 -0.04 1.80 1.58 3fv6A1 ARG 193 HG2 0.09 -0.08 -0.22 -0.04 1.67 1.42 3fv6A1 ARG 193 HG3 0.30 0.03 -0.04 -0.04 1.67 1.92 3fv6A1 ARG 193 HD2 -0.07 -0.12 -0.06 -0.04 3.22 2.93 3fv6A1 ARG 193 HD3 -0.33 0.05 -0.02 -0.04 3.22 2.88 3fv6A1 VAL 194 H 0.11 0.58 0.27 -0.55 8.24 8.64 3fv6A1 VAL 194 HA 0.07 0.14 0.68 -0.75 4.13 4.27 3fv6A1 VAL 194 HB 0.06 0.05 -0.03 -0.04 2.12 2.15 3fv6A1 VAL 194 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 3fv6A1 VAL 194 HG23 0.07 0.06 -0.01 -0.04 0.95 1.03 3fv6A1 THR 195 H 0.05 0.22 0.22 -0.55 8.28 8.22 3fv6A1 THR 195 HA 0.04 0.43 1.10 -0.75 4.39 5.21 3fv6A1 THR 195 HB 0.02 0.06 0.18 -0.04 4.32 4.53 3fv6A1 THR 195 HG23 0.03 0.01 -0.21 -0.04 1.22 1.01 3fv6A1 LYS 196 H 0.02 0.56 0.33 -0.55 8.42 8.77 3fv6A1 LYS 196 HA 0.01 0.08 0.48 -0.75 4.32 4.13 3fv6A1 LYS 196 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 3fv6A1 LYS 196 HB3 0.00 0.03 0.07 -0.04 1.79 1.85 3fv6A1 LYS 196 HG2 0.01 -0.01 0.02 -0.04 1.46 1.45 3fv6A1 LYS 196 HG3 0.02 0.09 0.15 -0.04 1.46 1.68 3fv6A1 LYS 196 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.56 3fv6A1 LYS 196 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3fv6A1 LYS 196 HE2 0.01 -0.05 -0.15 -0.04 2.99 2.76 3fv6A1 LYS 196 HE3 0.02 0.30 -0.04 -0.04 2.99 3.22 3fv6A1 THR 197 H 0.01 0.10 -0.12 -0.55 8.28 7.72 3fv6A1 THR 197 HA 0.00 0.12 0.60 -0.75 4.39 4.36 3fv6A1 THR 197 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 3fv6A1 THR 197 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 3fv6A1 ASN 198 H 0.03 0.06 -0.19 -0.55 8.53 7.88 3fv6A1 ASN 198 HA 0.05 0.10 0.45 -0.75 4.76 4.61 3fv6A1 ASN 198 HB2 0.05 0.01 0.23 -0.04 2.88 3.13 3fv6A1 ASN 198 HB3 0.09 0.15 0.03 -0.04 2.79 3.02 3fv6A1 ASN 198 HD21 0.06 0.08 -0.37 -0.04 7.03 6.76 3fv6A1 ASN 198 HD22 0.09 -0.01 -0.10 -0.04 7.74 7.68 3fv6A1 MET 199 H 0.01 0.44 -0.07 -0.55 8.47 8.29 3fv6A1 MET 199 HA -0.06 0.05 0.45 -0.75 4.52 4.20 3fv6A1 MET 199 HB2 -0.01 0.12 0.08 -0.04 2.15 2.29 3fv6A1 MET 199 HB3 -0.03 -0.01 -0.04 -0.04 2.03 1.91 3fv6A1 MET 199 HG2 0.01 0.17 -0.02 -0.04 2.63 2.75 3fv6A1 MET 199 HG3 -0.00 -0.01 -0.03 -0.04 2.56 2.48 3fv6A1 MET 199 HE3 0.03 0.00 -0.15 -0.04 2.10 1.95 3fv6A1 THR 200 H -0.01 0.47 -0.22 -0.55 8.28 7.97 3fv6A1 THR 200 HA -0.02 0.02 0.55 -0.75 4.39 4.20 3fv6A1 THR 200 HB -0.00 0.08 0.19 -0.04 4.32 4.55 3fv6A1 THR 200 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 3fv6A1 LYS 201 H 0.01 0.62 -0.13 -0.55 8.42 8.36 3fv6A1 LYS 201 HA 0.01 -0.00 0.44 -0.75 4.32 4.01 3fv6A1 LYS 201 HB2 0.05 0.14 0.17 -0.04 1.87 2.19 3fv6A1 LYS 201 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 3fv6A1 LYS 201 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 3fv6A1 LYS 201 HG3 0.02 0.23 0.03 -0.04 1.46 1.70 3fv6A1 LYS 201 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 3fv6A1 LYS 201 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 3fv6A1 LYS 201 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 3fv6A1 LYS 201 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.87 3fv6A1 ILE 202 H -0.04 0.59 -0.06 -0.55 8.25 8.19 3fv6A1 ILE 202 HA -0.08 0.03 0.60 -0.75 4.18 3.97 3fv6A1 ILE 202 HB -0.18 0.12 0.13 -0.04 1.89 1.92 3fv6A1 ILE 202 HG12 -0.80 -0.01 0.01 -0.04 1.49 0.64 3fv6A1 ILE 202 HG13 -0.18 0.27 0.10 -0.04 1.21 1.37 3fv6A1 ILE 202 HG23 -0.29 -0.02 -0.09 -0.04 0.93 0.48 3fv6A1 ILE 202 HD13 -0.50 -0.03 -0.07 -0.04 0.88 0.24 3fv6A1 LEU 203 H -0.05 0.48 -0.23 -0.55 8.37 8.03 3fv6A1 LEU 203 HA -0.04 -0.01 0.36 -0.75 4.35 3.90 3fv6A1 LEU 203 HB2 -0.03 0.11 0.19 -0.04 1.64 1.87 3fv6A1 LEU 203 HB3 -0.02 0.08 0.05 -0.04 1.64 1.71 3fv6A1 LEU 203 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 3fv6A1 LEU 203 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3fv6A1 LEU 203 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 3fv6A1 VAL 204 H -0.01 0.59 -0.09 -0.55 8.24 8.18 3fv6A1 VAL 204 HA -0.00 0.02 0.57 -0.75 4.13 3.97 3fv6A1 VAL 204 HB 0.01 0.09 0.16 -0.04 2.12 2.34 3fv6A1 VAL 204 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 3fv6A1 VAL 204 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 3fv6A1 SER 205 H 0.00 0.60 -0.13 -0.55 8.46 8.38 3fv6A1 SER 205 HA 0.02 0.02 0.37 -0.75 4.49 4.15 3fv6A1 SER 205 HB2 0.02 0.12 0.17 -0.04 3.95 4.22 3fv6A1 SER 205 HB3 0.05 -0.08 -0.07 -0.04 3.93 3.79 3fv6A1 LEU 206 H -0.02 0.68 -0.11 -0.55 8.37 8.39 3fv6A1 LEU 206 HA -0.00 -0.04 0.51 -0.75 4.35 4.07 3fv6A1 LEU 206 HB2 -0.03 0.16 0.16 -0.04 1.64 1.90 3fv6A1 LEU 206 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 3fv6A1 LEU 206 HG -0.05 0.09 0.05 -0.04 1.64 1.69 3fv6A1 LEU 206 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 3fv6A1 LEU 206 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 3fv6A1 SER 207 H -0.01 0.39 -0.32 -0.55 8.46 7.98 3fv6A1 SER 207 HA -0.00 0.03 0.38 -0.75 4.49 4.14 3fv6A1 SER 207 HB2 -0.00 -0.08 0.13 -0.04 3.95 3.95 3fv6A1 SER 207 HB3 -0.01 0.07 0.16 -0.04 3.93 4.11 3fv6A1 GLU 208 H 0.00 0.29 -0.43 -0.55 8.60 7.91 3fv6A1 GLU 208 HA 0.00 0.09 0.65 -0.75 4.29 4.29 3fv6A1 GLU 208 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 3fv6A1 GLU 208 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 3fv6A1 GLU 208 HG2 0.00 0.08 -0.08 -0.04 2.34 2.30 3fv6A1 GLU 208 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.21 3fv6A1 ASN 209 H 0.00 0.40 -0.38 -0.55 8.53 8.01 3fv6A1 ASN 209 HA 0.01 0.01 0.37 -0.75 4.76 4.39 3fv6A1 ASN 209 HB2 0.00 -0.00 -0.06 -0.04 2.88 2.78 3fv6A1 ASN 209 HB3 0.01 0.10 0.00 -0.04 2.79 2.85 3fv6A1 ASN 209 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 3fv6A1 ASN 209 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 3fv6A1 GLU 210 H 0.02 0.68 -0.07 -0.55 8.60 8.69 3fv6A1 GLU 210 HA 0.02 0.20 0.82 -0.75 4.29 4.58 3fv6A1 GLU 210 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 3fv6A1 GLU 210 HB3 0.03 -0.07 0.15 -0.04 1.99 2.07 3fv6A1 GLU 210 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 3fv6A1 GLU 210 HG3 0.01 0.21 -0.22 -0.04 2.34 2.30 3fv6A1 ILE 211 H 0.03 0.14 -0.19 -0.55 8.25 7.67 3fv6A1 ILE 211 HA 0.06 0.25 1.01 -0.75 4.18 4.75 3fv6A1 ILE 211 HB 0.04 -0.03 0.01 -0.04 1.89 1.87 3fv6A1 ILE 211 HG12 0.16 0.09 -0.13 -0.04 1.49 1.57 3fv6A1 ILE 211 HG13 0.07 -0.12 -0.46 -0.04 1.21 0.66 3fv6A1 ILE 211 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.92 3fv6A1 ILE 211 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.83 3fv6A1 LEU 212 H 0.03 0.12 -0.05 -0.55 8.37 7.92 3fv6A1 LEU 212 HA 0.05 0.01 -0.40 -0.75 4.35 3.25 3fv6A1 LEU 212 HB2 0.02 0.14 -0.07 -0.04 1.64 1.68 3fv6A1 LEU 212 HB3 0.02 0.01 0.08 -0.04 1.64 1.71 3fv6A1 LEU 212 HG 0.04 -0.02 -0.07 -0.04 1.64 1.55 3fv6A1 LEU 212 HD13 0.02 0.00 -0.06 -0.04 0.93 0.84 3fv6A1 LEU 212 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86