============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 -0.615 -21.087 -4.657 -99.200 -91.000 TYR 9 0.840 -13.691 -12.963 3.174 -99.200 -91.000 TRP 10 1.040 -18.057 -20.447 4.604 -99.200 -91.000 TRP6 10 1.020 -17.502 -22.550 5.538 -99.200 -91.000 TYR 17 0.840 -20.048 -12.223 13.125 -99.200 -91.000 HIS 26 0.900 -8.906 -34.943 8.395 -99.200 -91.000 HIS 54 0.900 -13.012 -21.255 25.249 -99.200 -91.000 TYR 60 0.840 -15.821 -17.478 37.962 -99.200 -91.000 PHE 75 1.000 -16.098 -21.053 33.776 -99.200 -91.000 TYR 82 0.840 -24.103 -30.409 21.123 -99.200 -91.000 TYR 93 0.840 -12.907 -25.820 1.434 -99.200 -91.000 PHE 102 1.000 -11.877 -27.460 7.319 -99.200 -91.000 PHE 110 1.000 -30.294 -19.597 25.924 -99.200 -91.000 HIS 120 0.900 -30.439 -25.071 39.071 -99.200 -91.000 PHE 139 1.000 -27.847 -18.350 21.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gioA1 ASN 34 HA -0.01 -0.03 0.14 -0.75 4.76 4.10 3gioA1 ASN 34 HB2 -0.04 -0.15 0.12 -0.04 2.88 2.78 3gioA1 ASN 34 HB3 -0.02 0.00 0.06 -0.04 2.79 2.79 3gioA1 ASN 34 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.88 3gioA1 ASN 34 HD22 -0.06 -0.05 -0.01 -0.04 7.74 7.58 3gioA1 SER 35 H -0.08 -0.00 0.08 -0.55 8.46 7.91 3gioA1 SER 35 HA -0.29 -0.05 0.32 -0.75 4.49 3.72 3gioA1 SER 35 HB2 -0.16 -0.05 -0.05 -0.04 3.95 3.65 3gioA1 SER 35 HB3 -0.11 0.30 -0.01 -0.04 3.93 4.07 3gioA1 PHE 36 H -0.32 0.01 0.16 -0.55 8.34 7.63 3gioA1 PHE 36 HA -0.02 0.11 0.57 -0.75 4.62 4.53 3gioA1 PHE 36 HB2 -0.02 -0.02 0.00 -0.04 3.15 3.07 3gioA1 PHE 36 HB3 -0.03 0.01 0.11 -0.04 3.06 3.11 3gioA1 PHE 36 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.22 3gioA1 PHE 36 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 3gioA1 PHE 36 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.26 3gioA1 LEU 37 H 0.12 0.18 0.17 -0.55 8.37 8.30 3gioA1 LEU 37 HA 0.07 0.17 0.88 -0.75 4.35 4.73 3gioA1 LEU 37 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.65 3gioA1 LEU 37 HB3 0.07 0.06 0.00 -0.04 1.64 1.73 3gioA1 LEU 37 HG 0.07 0.05 -0.04 -0.04 1.64 1.68 3gioA1 LEU 37 HD13 0.06 -0.04 -0.32 -0.04 0.93 0.59 3gioA1 LEU 37 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 3gioA1 GLN 38 H 0.05 0.18 0.13 -0.55 8.47 8.29 3gioA1 GLN 38 HA -0.00 0.15 0.86 -0.75 4.36 4.61 3gioA1 GLN 38 HB2 0.03 0.04 0.02 -0.04 2.15 2.20 3gioA1 GLN 38 HB3 0.02 -0.03 0.09 -0.04 2.02 2.05 3gioA1 GLN 38 HG2 0.06 0.02 -0.09 -0.04 2.40 2.34 3gioA1 GLN 38 HG3 0.04 0.02 -0.03 -0.04 2.39 2.38 3gioA1 GLN 38 HE21 0.15 -0.01 -0.13 -0.04 6.97 6.94 3gioA1 GLN 38 HE22 0.13 0.05 -0.22 -0.04 7.69 7.61 3gioA1 ASP 39 H -0.02 0.11 0.14 -0.55 8.40 8.08 3gioA1 ASP 39 HA -0.02 0.02 0.32 -0.75 4.63 4.20 3gioA1 ASP 39 HB2 0.05 0.14 -0.01 -0.04 2.71 2.85 3gioA1 ASP 39 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 3gioA1 VAL 40 H -0.14 0.06 -0.13 -0.55 8.24 7.48 3gioA1 VAL 40 HA -0.54 0.18 0.70 -0.75 4.13 3.72 3gioA1 VAL 40 HB -0.34 -0.03 -0.13 -0.04 2.12 1.57 3gioA1 VAL 40 HG13 -0.25 -0.03 -0.04 -0.04 0.97 0.62 3gioA1 VAL 40 HG23 -0.76 0.07 -0.11 -0.04 0.95 0.10 3gioA1 PRO 41 HA -0.16 0.03 0.45 -0.51 4.44 4.25 3gioA1 PRO 41 HB2 -1.72 -0.03 -0.05 -0.04 2.28 0.45 3gioA1 PRO 41 HB3 -0.10 0.02 0.07 -0.04 2.02 1.96 3gioA1 PRO 41 HG2 -0.29 0.04 -0.00 -0.04 2.03 1.74 3gioA1 PRO 41 HG3 -0.05 0.07 0.04 -0.04 2.03 2.04 3gioA1 PRO 41 HD2 -1.15 0.08 0.13 -0.04 3.68 2.69 3gioA1 PRO 41 HD3 -0.46 0.26 0.28 -0.04 3.65 3.69 3gioA1 TYR 42 H 0.06 0.09 0.14 -0.55 8.29 8.03 3gioA1 TYR 42 HA -0.17 0.10 0.36 -0.75 4.56 4.10 3gioA1 TYR 42 HB2 -0.04 -0.03 0.13 -0.04 3.06 3.08 3gioA1 TYR 42 HB3 0.02 -0.01 0.03 -0.04 2.98 2.98 3gioA1 TYR 42 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 3gioA1 TYR 42 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.73 3gioA1 TRP 43 H 0.08 -0.06 -0.36 -0.55 7.97 7.08 3gioA1 TRP 43 HA 0.02 0.14 0.19 -0.75 4.62 4.23 3gioA1 TRP 43 HB2 0.00 0.04 0.01 -0.04 3.23 3.24 3gioA1 TRP 43 HB3 0.03 -0.03 -0.02 -0.04 3.23 3.17 3gioA1 TRP 43 HD1 0.03 -0.05 -0.04 -0.04 7.22 7.12 3gioA1 TRP 43 HE1 0.04 0.01 -0.06 -0.04 10.20 10.14 3gioA1 TRP 43 HE3 -0.00 0.06 -0.11 -0.04 7.59 7.50 3gioA1 TRP 43 HZ2 0.11 -0.02 -0.42 -0.04 7.44 7.07 3gioA1 TRP 43 HZ3 0.12 0.01 -0.31 -0.04 7.13 6.91 3gioA1 TRP 43 HH2 0.19 -0.01 -0.48 -0.04 7.19 6.85 3gioA1 LEU 45 HA -0.28 -0.17 0.32 -0.75 4.35 3.46 3gioA1 LEU 45 HB2 -0.50 0.39 0.09 -0.04 1.64 1.58 3gioA1 LEU 45 HB3 -0.33 -0.21 -0.05 -0.04 1.64 1.00 3gioA1 LEU 45 HG -0.32 -0.09 0.05 -0.04 1.64 1.23 3gioA1 LEU 45 HD13 -0.40 0.01 0.02 -0.04 0.93 0.52 3gioA1 LEU 45 HD23 -0.72 -0.01 0.03 -0.04 0.89 0.15 3gioA1 GLN 46 H -0.16 0.06 0.09 -0.55 8.47 7.91 3gioA1 GLN 46 HA -0.07 0.11 0.28 -0.75 4.36 3.93 3gioA1 GLN 46 HB2 -0.09 -0.01 0.11 -0.04 2.15 2.13 3gioA1 GLN 46 HB3 -0.08 -0.03 0.02 -0.04 2.02 1.88 3gioA1 GLN 46 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.28 3gioA1 GLN 46 HG3 -0.04 0.04 0.10 -0.04 2.39 2.46 3gioA1 GLN 46 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 3gioA1 GLN 46 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 3gioA1 ASN 47 H -0.13 0.03 -0.65 -0.55 8.53 7.24 3gioA1 ASN 47 HA -0.05 -0.07 0.32 -0.75 4.76 4.21 3gioA1 ASN 47 HB2 -0.09 -0.06 0.01 -0.04 2.88 2.70 3gioA1 ASN 47 HB3 -0.05 0.10 0.01 -0.04 2.79 2.80 3gioA1 ASN 47 HD21 0.01 -0.00 -0.18 -0.04 7.03 6.82 3gioA1 ASN 47 HD22 0.02 0.02 -0.24 -0.04 7.74 7.50 3gioA1 ARG 48 H -0.03 0.05 0.21 -0.55 8.46 8.14 3gioA1 ARG 48 HA -0.03 0.04 0.37 -0.75 4.34 3.97 3gioA1 ARG 48 HB2 -0.02 -0.02 0.20 -0.04 1.90 2.02 3gioA1 ARG 48 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 3gioA1 ARG 48 HG2 -0.02 -0.03 0.08 -0.04 1.67 1.66 3gioA1 ARG 48 HG3 -0.02 0.06 0.11 -0.04 1.67 1.78 3gioA1 ARG 48 HD2 -0.03 0.03 0.25 -0.04 3.22 3.43 3gioA1 ARG 48 HD3 -0.02 -0.04 0.10 -0.04 3.22 3.22 3gioA1 SER 49 H -0.05 0.36 0.38 -0.55 8.46 8.60 3gioA1 SER 49 HA -0.17 0.02 0.29 -0.75 4.49 3.88 3gioA1 SER 49 HB2 -0.14 -0.10 -0.00 -0.04 3.95 3.68 3gioA1 SER 49 HB3 -0.30 -0.05 0.03 -0.04 3.93 3.57 3gioA1 GLU 50 H -0.05 -0.02 -0.43 -0.55 8.60 7.55 3gioA1 GLU 50 HA 0.02 -0.04 0.24 -0.75 4.29 3.76 3gioA1 GLU 50 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 3gioA1 GLU 50 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 3gioA1 GLU 50 HG2 -0.02 0.28 -0.41 -0.04 2.34 2.15 3gioA1 GLU 50 HG3 0.08 0.09 0.08 -0.04 2.34 2.55 3gioA1 TYR 51 H 0.09 0.17 -0.15 -0.55 8.29 7.85 3gioA1 TYR 51 HA -0.03 0.19 0.85 -0.75 4.56 4.81 3gioA1 TYR 51 HB2 -0.01 -0.03 0.05 -0.04 3.06 3.04 3gioA1 TYR 51 HB3 -0.03 -0.06 0.03 -0.04 2.98 2.89 3gioA1 TYR 51 HD2 -0.01 0.21 -0.06 -0.04 7.15 7.25 3gioA1 TYR 51 HE2 0.00 -0.03 0.01 -0.04 6.85 6.79 3gioA1 ILE 52 H 0.03 0.23 -0.01 -0.55 8.25 7.95 3gioA1 ILE 52 HA -0.01 0.05 0.31 -0.75 4.18 3.78 3gioA1 ILE 52 HB -0.12 0.00 0.07 -0.04 1.89 1.80 3gioA1 ILE 52 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.43 3gioA1 ILE 52 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 3gioA1 ILE 52 HG23 -0.17 0.00 -0.25 -0.04 0.93 0.47 3gioA1 ILE 52 HD13 -0.06 0.01 -0.00 -0.04 0.88 0.79 3gioA1 THR 53 H -0.11 0.07 -0.25 -0.55 8.28 7.45 3gioA1 THR 53 HA -0.13 0.09 0.48 -0.75 4.39 4.07 3gioA1 THR 53 HB -0.04 0.10 0.20 -0.04 4.32 4.53 3gioA1 THR 53 HG23 -0.54 -0.01 -0.05 -0.04 1.22 0.58 3gioA1 GLN 54 H 0.04 0.79 -0.32 -0.55 8.47 8.43 3gioA1 GLN 54 HA 0.02 0.25 1.20 -0.75 4.36 5.08 3gioA1 GLN 54 HB2 0.14 0.01 0.14 -0.04 2.15 2.39 3gioA1 GLN 54 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.95 3gioA1 GLN 54 HG2 0.02 0.13 0.08 -0.04 2.40 2.58 3gioA1 GLN 54 HG3 0.08 -0.07 -0.13 -0.04 2.39 2.23 3gioA1 GLN 54 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 3gioA1 GLN 54 HE22 -0.03 0.00 -0.08 -0.04 7.69 7.54 3gioA1 GLY 55 H 0.01 0.44 0.31 -0.55 8.43 8.64 3gioA1 GLY 55 HA2 0.04 0.14 0.90 -0.51 4.01 4.59 3gioA1 GLY 55 HA3 0.04 0.15 0.28 -0.51 4.01 3.97 3gioA1 VAL 56 H 0.08 0.25 0.22 -0.55 8.24 8.25 3gioA1 VAL 56 HA 0.14 0.44 1.18 -0.75 4.13 5.13 3gioA1 VAL 56 HB 0.18 -0.03 0.09 -0.04 2.12 2.32 3gioA1 VAL 56 HG13 0.44 0.00 -0.15 -0.04 0.97 1.23 3gioA1 VAL 56 HG23 0.22 0.01 -0.12 -0.04 0.95 1.01 3gioA1 ASP 57 H 0.18 0.47 0.37 -0.55 8.40 8.88 3gioA1 ASP 57 HA 0.12 0.08 0.46 -0.75 4.63 4.53 3gioA1 ASP 57 HB2 0.06 0.05 -0.44 -0.04 2.71 2.34 3gioA1 ASP 57 HB3 0.03 0.01 -0.21 -0.04 2.70 2.50 3gioA1 SER 58 H -0.07 0.19 0.18 -0.55 8.46 8.22 3gioA1 SER 58 HA -0.18 0.33 1.08 -0.75 4.49 4.97 3gioA1 SER 58 HB2 -0.74 -0.05 -0.12 -0.04 3.95 3.00 3gioA1 SER 58 HB3 -1.37 -0.02 -0.35 -0.04 3.93 2.15 3gioA1 SER 59 H -0.22 0.50 0.32 -0.55 8.46 8.51 3gioA1 SER 59 HA -0.00 0.10 0.64 -0.75 4.49 4.47 3gioA1 SER 59 HB2 -0.03 0.04 -0.22 -0.04 3.95 3.70 3gioA1 SER 59 HB3 -0.04 0.02 0.03 -0.04 3.93 3.90 3gioA1 HIS 60 H 0.14 0.15 0.15 -0.55 8.41 8.30 3gioA1 HIS 60 HA -0.06 0.17 1.00 -0.75 4.63 4.99 3gioA1 HIS 60 HB2 -0.03 -0.07 0.11 -0.04 3.26 3.24 3gioA1 HIS 60 HB3 -0.03 0.18 0.01 -0.04 3.20 3.32 3gioA1 HIS 60 HD2 -0.01 0.21 -0.01 -0.04 6.97 7.12 3gioA1 HIS 60 HE1 -0.04 -0.01 -0.09 -0.04 7.75 7.57 3gioA1 ILE 61 H -0.01 0.58 0.35 -0.55 8.25 8.62 3gioA1 ILE 61 HA 0.00 -0.03 0.45 -0.75 4.18 3.85 3gioA1 ILE 61 HB 0.01 0.05 0.15 -0.04 1.89 2.05 3gioA1 ILE 61 HG12 -0.04 0.23 0.15 -0.04 1.49 1.78 3gioA1 ILE 61 HG13 -0.02 -0.05 0.04 -0.04 1.21 1.14 3gioA1 ILE 61 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3gioA1 ILE 61 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.78 3gioA1 VAL 62 H 0.01 0.18 0.20 -0.55 8.24 8.09 3gioA1 VAL 62 HA 0.02 0.14 0.84 -0.75 4.13 4.38 3gioA1 VAL 62 HB 0.01 -0.03 0.02 -0.04 2.12 2.08 3gioA1 VAL 62 HG13 0.00 0.09 -0.02 -0.04 0.97 1.00 3gioA1 VAL 62 HG23 0.02 0.04 -0.21 -0.04 0.95 0.76 3gioA1 ASP 63 H 0.01 0.13 0.14 -0.55 8.40 8.13 3gioA1 ASP 63 HA 0.00 0.02 0.45 -0.75 4.63 4.34 3gioA1 ASP 63 HB2 0.00 0.02 0.11 -0.04 2.71 2.80 3gioA1 ASP 63 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 3gioA1 GLY 64 H 0.00 0.09 0.17 -0.55 8.43 8.15 3gioA1 GLY 64 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 3gioA1 GLY 64 HA3 0.00 0.13 0.49 -0.51 4.01 4.12 3gioA1 LYS 65 H 0.00 0.39 -0.14 -0.55 8.42 8.11 3gioA1 LYS 65 HA 0.00 0.10 0.87 -0.75 4.32 4.54 3gioA1 LYS 65 HB2 0.00 0.06 0.01 -0.04 1.87 1.90 3gioA1 LYS 65 HB3 0.00 -0.05 -0.05 -0.04 1.79 1.66 3gioA1 LYS 65 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 3gioA1 LYS 65 HG3 0.00 0.06 -0.43 -0.04 1.46 1.05 3gioA1 LYS 65 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 3gioA1 LYS 65 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 3gioA1 LYS 65 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3gioA1 LYS 65 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 3gioA1 LYS 66 H 0.00 0.14 0.14 -0.55 8.42 8.16 3gioA1 LYS 66 HA 0.00 0.15 0.57 -0.75 4.32 4.29 3gioA1 LYS 66 HB2 0.00 0.11 0.11 -0.04 1.87 2.06 3gioA1 LYS 66 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 3gioA1 LYS 66 HG2 0.01 -0.43 -0.02 -0.04 1.46 0.97 3gioA1 LYS 66 HG3 0.00 0.05 0.14 -0.04 1.46 1.61 3gioA1 LYS 66 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 3gioA1 LYS 66 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 3gioA1 LYS 66 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 3gioA1 LYS 66 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 3gioA1 THR 67 H 0.00 0.22 0.19 -0.55 8.28 8.14 3gioA1 THR 67 HA -0.00 0.12 0.34 -0.75 4.39 4.10 3gioA1 THR 67 HB -0.01 0.07 0.03 -0.04 4.32 4.37 3gioA1 THR 67 HG23 -0.01 0.03 0.09 -0.04 1.22 1.29 3gioA1 GLU 68 H 0.01 0.08 -0.23 -0.55 8.60 7.90 3gioA1 GLU 68 HA 0.01 0.12 0.39 -0.75 4.29 4.06 3gioA1 GLU 68 HB2 0.01 0.06 0.06 -0.04 2.09 2.19 3gioA1 GLU 68 HB3 0.01 -0.06 0.06 -0.04 1.99 1.95 3gioA1 GLU 68 HG2 0.01 0.01 -0.14 -0.04 2.34 2.18 3gioA1 GLU 68 HG3 0.01 0.05 -0.04 -0.04 2.34 2.32 3gioA1 GLU 69 H 0.01 0.20 -0.33 -0.55 8.60 7.93 3gioA1 GLU 69 HA 0.01 0.09 0.49 -0.75 4.29 4.13 3gioA1 GLU 69 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 3gioA1 GLU 69 HB3 0.01 0.16 0.14 -0.04 1.99 2.26 3gioA1 GLU 69 HG2 0.01 0.03 -0.25 -0.04 2.34 2.09 3gioA1 GLU 69 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 3gioA1 ILE 70 H 0.00 0.37 -0.14 -0.55 8.25 7.94 3gioA1 ILE 70 HA 0.00 0.04 0.32 -0.75 4.18 3.79 3gioA1 ILE 70 HB -0.01 0.10 0.03 -0.04 1.89 1.96 3gioA1 ILE 70 HG12 0.00 0.15 -0.13 -0.04 1.49 1.46 3gioA1 ILE 70 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.02 3gioA1 ILE 70 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.64 3gioA1 ILE 70 HD13 0.00 0.04 -0.07 -0.04 0.88 0.82 3gioA1 GLU 71 H 0.01 0.50 -0.29 -0.55 8.60 8.28 3gioA1 GLU 71 HA 0.02 0.05 0.31 -0.75 4.29 3.91 3gioA1 GLU 71 HB2 0.02 0.15 0.10 -0.04 2.09 2.31 3gioA1 GLU 71 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 3gioA1 GLU 71 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.25 3gioA1 GLU 71 HG3 0.01 0.34 -0.02 -0.04 2.34 2.62 3gioA1 LYS 72 H 0.02 0.38 -0.27 -0.55 8.42 7.98 3gioA1 LYS 72 HA 0.02 0.02 0.39 -0.75 4.32 4.00 3gioA1 LYS 72 HB2 0.02 0.18 0.18 -0.04 1.87 2.20 3gioA1 LYS 72 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 3gioA1 LYS 72 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 3gioA1 LYS 72 HG3 0.02 0.13 0.11 -0.04 1.46 1.67 3gioA1 LYS 72 HD2 0.01 -0.04 0.03 -0.04 1.69 1.66 3gioA1 LYS 72 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 3gioA1 LYS 72 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 3gioA1 LYS 72 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 3gioA1 ILE 73 H 0.01 0.41 -0.19 -0.55 8.25 7.93 3gioA1 ILE 73 HA 0.01 0.01 0.39 -0.75 4.18 3.84 3gioA1 ILE 73 HB 0.00 0.14 0.15 -0.04 1.89 2.14 3gioA1 ILE 73 HG12 0.01 -0.02 0.02 -0.04 1.49 1.45 3gioA1 ILE 73 HG13 0.01 0.08 0.03 -0.04 1.21 1.29 3gioA1 ILE 73 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 3gioA1 ILE 73 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.79 3gioA1 ALA 74 H 0.00 0.59 -0.20 -0.55 8.40 8.25 3gioA1 ALA 74 HA -0.01 0.00 0.15 -0.75 4.34 3.73 3gioA1 ALA 74 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 3gioA1 THR 75 H 0.03 0.55 -0.23 -0.55 8.28 8.08 3gioA1 THR 75 HA 0.04 0.02 0.33 -0.75 4.39 4.02 3gioA1 THR 75 HB 0.03 0.08 0.14 -0.04 4.32 4.54 3gioA1 THR 75 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 3gioA1 LYS 76 H 0.04 0.64 -0.12 -0.55 8.42 8.43 3gioA1 LYS 76 HA 0.12 0.02 0.40 -0.75 4.32 4.11 3gioA1 LYS 76 HB2 0.07 0.01 0.10 -0.04 1.87 2.01 3gioA1 LYS 76 HB3 0.04 0.12 0.14 -0.04 1.79 2.05 3gioA1 LYS 76 HG2 0.02 -0.02 -0.17 -0.04 1.46 1.24 3gioA1 LYS 76 HG3 0.20 -0.01 0.03 -0.04 1.46 1.64 3gioA1 LYS 76 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.68 3gioA1 LYS 76 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 3gioA1 LYS 76 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 3gioA1 LYS 76 HE3 0.14 0.01 -0.02 -0.04 2.99 3.08 3gioA1 ARG 77 H 0.02 0.55 -0.24 -0.55 8.46 8.24 3gioA1 ARG 77 HA -0.02 0.02 0.44 -0.75 4.34 4.03 3gioA1 ARG 77 HB2 0.01 0.11 0.05 -0.04 1.90 2.03 3gioA1 ARG 77 HB3 0.00 -0.07 0.01 -0.04 1.80 1.70 3gioA1 ARG 77 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 3gioA1 ARG 77 HG3 -0.01 0.10 0.02 -0.04 1.67 1.74 3gioA1 ARG 77 HD2 -0.01 0.10 -0.08 -0.04 3.22 3.19 3gioA1 ARG 77 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 3gioA1 ALA 78 H 0.05 0.51 -0.35 -0.55 8.40 8.06 3gioA1 ALA 78 HA 0.06 -0.01 0.13 -0.75 4.34 3.76 3gioA1 ALA 78 HB3 0.05 0.09 -0.05 -0.04 1.41 1.46 3gioA1 THR 79 H 0.10 0.41 -0.34 -0.55 8.28 7.91 3gioA1 THR 79 HA 0.11 0.03 0.42 -0.75 4.39 4.20 3gioA1 THR 79 HB 0.37 0.13 0.10 -0.04 4.32 4.87 3gioA1 THR 79 HG23 0.11 -0.01 -0.05 -0.04 1.22 1.22 3gioA1 ILE 80 H 0.09 0.48 -0.15 -0.55 8.25 8.13 3gioA1 ILE 80 HA 0.07 0.03 0.42 -0.75 4.18 3.94 3gioA1 ILE 80 HB -0.06 0.12 0.17 -0.04 1.89 2.08 3gioA1 ILE 80 HG12 -0.80 -0.02 0.03 -0.04 1.49 0.66 3gioA1 ILE 80 HG13 -0.51 0.11 0.07 -0.04 1.21 0.84 3gioA1 ILE 80 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 3gioA1 ILE 80 HD13 -0.25 -0.02 -0.04 -0.04 0.88 0.52 3gioA1 ARG 81 H 0.05 0.45 -0.42 -0.55 8.46 7.99 3gioA1 ARG 81 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 3gioA1 ARG 81 HB2 0.04 0.06 0.08 -0.04 1.90 2.04 3gioA1 ARG 81 HB3 0.05 0.18 0.07 -0.04 1.80 2.06 3gioA1 ARG 81 HG2 0.05 0.08 0.10 -0.04 1.67 1.85 3gioA1 ARG 81 HG3 0.03 0.00 -0.06 -0.04 1.67 1.60 3gioA1 ARG 81 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 3gioA1 ARG 81 HD3 0.02 -0.07 0.10 -0.04 3.22 3.23 3gioA1 VAL 82 H 0.08 0.33 -0.36 -0.55 8.24 7.75 3gioA1 VAL 82 HA 0.03 0.19 0.35 -0.75 4.13 3.95 3gioA1 VAL 82 HB 0.10 0.21 0.16 -0.04 2.12 2.54 3gioA1 VAL 82 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 3gioA1 VAL 82 HG23 0.05 0.02 -0.28 -0.04 0.95 0.69 3gioA1 ALA 83 H 0.13 0.47 -0.16 -0.55 8.40 8.30 3gioA1 ALA 83 HA 0.10 -0.03 0.35 -0.75 4.34 4.00 3gioA1 ALA 83 HB3 0.18 0.06 0.11 -0.04 1.41 1.72 3gioA1 GLN 84 H 0.08 0.51 -0.21 -0.55 8.47 8.30 3gioA1 GLN 84 HA 0.12 0.02 0.50 -0.75 4.36 4.25 3gioA1 GLN 84 HB2 0.06 0.09 0.20 -0.04 2.15 2.46 3gioA1 GLN 84 HB3 0.12 -0.08 0.01 -0.04 2.02 2.04 3gioA1 GLN 84 HG2 0.10 -0.03 0.04 -0.04 2.40 2.47 3gioA1 GLN 84 HG3 0.06 0.07 0.01 -0.04 2.39 2.49 3gioA1 GLN 84 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 3gioA1 GLN 84 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 3gioA1 ASN 85 H 0.05 0.60 -0.19 -0.55 8.53 8.45 3gioA1 ASN 85 HA 0.02 -0.05 0.48 -0.75 4.76 4.46 3gioA1 ASN 85 HB2 0.01 0.32 0.29 -0.04 2.88 3.45 3gioA1 ASN 85 HB3 -0.01 -0.17 0.07 -0.04 2.79 2.65 3gioA1 ASN 85 HD21 0.02 -0.12 0.04 -0.04 7.03 6.92 3gioA1 ASN 85 HD22 0.01 0.26 0.08 -0.04 7.74 8.05 3gioA1 ILE 86 H 0.03 0.56 -0.17 -0.55 8.25 8.12 3gioA1 ILE 86 HA -0.03 -0.02 0.39 -0.75 4.18 3.76 3gioA1 ILE 86 HB 0.02 0.18 0.17 -0.04 1.89 2.22 3gioA1 ILE 86 HG12 -0.16 -0.09 -0.04 -0.04 1.49 1.16 3gioA1 ILE 86 HG13 -0.06 0.25 -0.02 -0.04 1.21 1.33 3gioA1 ILE 86 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.68 3gioA1 ILE 86 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.69 3gioA1 VAL 87 H 0.06 0.60 -0.11 -0.55 8.24 8.25 3gioA1 VAL 87 HA 0.04 -0.02 0.40 -0.75 4.13 3.79 3gioA1 VAL 87 HB 0.05 0.09 0.18 -0.04 2.12 2.40 3gioA1 VAL 87 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 3gioA1 VAL 87 HG23 0.07 0.07 0.09 -0.04 0.95 1.14 3gioA1 HIS 88 H 0.18 0.58 -0.21 -0.55 8.41 8.42 3gioA1 HIS 88 HA -0.12 -0.01 0.42 -0.75 4.63 4.16 3gioA1 HIS 88 HB2 -0.03 0.16 0.16 -0.04 3.26 3.51 3gioA1 HIS 88 HB3 -0.05 -0.08 0.04 -0.04 3.20 3.07 3gioA1 HIS 88 HD2 -0.04 -0.05 0.02 -0.04 6.97 6.85 3gioA1 HIS 88 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 3gioA1 LYS 89 H 0.03 0.45 -0.38 -0.55 8.42 7.97 3gioA1 LYS 89 HA -0.00 -0.00 0.49 -0.75 4.32 4.05 3gioA1 LYS 89 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 3gioA1 LYS 89 HB3 -0.01 0.24 0.18 -0.04 1.79 2.16 3gioA1 LYS 89 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 3gioA1 LYS 89 HG3 -0.01 -0.05 -0.17 -0.04 1.46 1.18 3gioA1 LYS 89 HD2 -0.00 -0.06 0.10 -0.04 1.69 1.68 3gioA1 LYS 89 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 3gioA1 LYS 89 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 3gioA1 LYS 89 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3gioA1 LEU 90 H -0.02 0.52 -0.09 -0.55 8.37 8.23 3gioA1 LEU 90 HA 0.04 -0.01 0.44 -0.75 4.35 4.07 3gioA1 LEU 90 HB2 0.09 0.20 0.15 -0.04 1.64 2.04 3gioA1 LEU 90 HB3 0.21 -0.08 0.03 -0.04 1.64 1.76 3gioA1 LEU 90 HG 0.03 0.22 0.01 -0.04 1.64 1.86 3gioA1 LEU 90 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 3gioA1 LEU 90 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 3gioA1 LYS 91 H -0.29 0.46 -0.25 -0.55 8.42 7.79 3gioA1 LYS 91 HA -0.75 0.05 0.43 -0.75 4.32 3.29 3gioA1 LYS 91 HB2 -0.31 0.18 0.14 -0.04 1.87 1.84 3gioA1 LYS 91 HB3 -0.39 -0.06 -0.00 -0.04 1.79 1.30 3gioA1 LYS 91 HG2 -1.86 -0.02 -0.00 -0.04 1.46 -0.46 3gioA1 LYS 91 HG3 -0.81 0.25 0.04 -0.04 1.46 0.89 3gioA1 LYS 91 HD2 -0.40 0.01 0.02 -0.04 1.69 1.28 3gioA1 LYS 91 HD3 -0.36 -0.07 -0.01 -0.04 1.68 1.20 3gioA1 LYS 91 HE2 -0.27 0.03 -0.05 -0.04 2.99 2.65 3gioA1 LYS 91 HE3 -0.53 0.04 -0.18 -0.04 2.99 2.28 3gioA1 GLU 92 H -0.09 0.43 -0.17 -0.55 8.60 8.23 3gioA1 GLU 92 HA -0.02 0.00 0.38 -0.75 4.29 3.90 3gioA1 GLU 92 HB2 -0.01 0.15 0.13 -0.04 2.09 2.32 3gioA1 GLU 92 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 3gioA1 GLU 92 HG2 -0.02 -0.09 0.06 -0.04 2.34 2.25 3gioA1 GLU 92 HG3 -0.02 0.49 0.24 -0.04 2.34 3.01 3gioA1 ALA 93 H 0.01 0.44 -0.24 -0.55 8.40 8.07 3gioA1 ALA 93 HA 0.02 0.01 0.48 -0.75 4.34 4.09 3gioA1 ALA 93 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 3gioA1 TYR 94 H 0.18 0.57 -0.15 -0.55 8.29 8.34 3gioA1 TYR 94 HA 0.06 -0.07 0.48 -0.75 4.56 4.27 3gioA1 TYR 94 HB2 0.24 -0.04 0.13 -0.04 3.06 3.35 3gioA1 TYR 94 HB3 0.11 0.11 0.23 -0.04 2.98 3.39 3gioA1 TYR 94 HD2 0.13 -0.05 -0.01 -0.04 7.15 7.18 3gioA1 TYR 94 HE2 0.09 0.06 0.00 -0.04 6.85 6.96 3gioA1 LEU 95 H 0.07 0.56 -0.15 -0.55 8.37 8.31 3gioA1 LEU 95 HA -0.14 0.03 0.47 -0.75 4.35 3.96 3gioA1 LEU 95 HB2 0.01 0.30 0.15 -0.04 1.64 2.06 3gioA1 LEU 95 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.49 3gioA1 LEU 95 HG -0.00 -0.07 0.03 -0.04 1.64 1.56 3gioA1 LEU 95 HD13 0.06 -0.00 0.01 -0.04 0.93 0.96 3gioA1 LEU 95 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 3gioA1 SER 96 H -0.02 0.21 -0.54 -0.55 8.46 7.56 3gioA1 SER 96 HA -0.02 -0.03 0.41 -0.75 4.49 4.09 3gioA1 SER 96 HB2 -0.00 0.18 0.19 -0.04 3.95 4.27 3gioA1 SER 96 HB3 -0.01 0.22 0.10 -0.04 3.93 4.20 3gioA1 LYS 97 H -0.02 0.10 0.18 -0.55 8.42 8.13 3gioA1 LYS 97 HA -0.04 0.17 0.43 -0.75 4.32 4.14 3gioA1 LYS 97 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 3gioA1 LYS 97 HB3 -0.02 0.01 0.16 -0.04 1.79 1.90 3gioA1 LYS 97 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 3gioA1 LYS 97 HG3 -0.01 0.04 -0.22 -0.04 1.46 1.23 3gioA1 LYS 97 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 3gioA1 LYS 97 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 3gioA1 LYS 97 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3gioA1 LYS 97 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 3gioA1 THR 98 H -0.02 0.02 -0.43 -0.55 8.28 7.31 3gioA1 THR 98 HA -0.01 0.18 0.72 -0.75 4.39 4.53 3gioA1 THR 98 HB 0.00 -0.02 0.13 -0.04 4.32 4.40 3gioA1 THR 98 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 3gioA1 ASN 99 H -0.04 0.46 -0.44 -0.55 8.53 7.97 3gioA1 ASN 99 HA 0.00 -0.05 0.50 -0.75 4.76 4.46 3gioA1 ASN 99 HB2 -0.07 0.17 0.15 -0.04 2.88 3.09 3gioA1 ASN 99 HB3 -0.11 0.12 0.09 -0.04 2.79 2.85 3gioA1 ASN 99 HD21 -0.12 0.28 -0.04 -0.04 7.03 7.11 3gioA1 ASN 99 HD22 -0.17 -0.02 -0.16 -0.04 7.74 7.36 3gioA1 ARG 100 H 0.03 0.03 0.19 -0.55 8.46 8.16 3gioA1 ARG 100 HA 0.00 0.23 0.76 -0.75 4.34 4.59 3gioA1 ARG 100 HB2 0.03 -0.05 -0.00 -0.04 1.90 1.83 3gioA1 ARG 100 HB3 0.02 -0.06 0.08 -0.04 1.80 1.80 3gioA1 ARG 100 HG2 0.01 0.16 -0.06 -0.04 1.67 1.74 3gioA1 ARG 100 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.59 3gioA1 ARG 100 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 3gioA1 ARG 100 HD3 0.01 0.11 -0.13 -0.04 3.22 3.17 3gioA1 ILE 101 H 0.06 0.06 0.03 -0.55 8.25 7.85 3gioA1 ILE 101 HA 0.07 -0.10 0.39 -0.75 4.18 3.79 3gioA1 ILE 101 HB 0.31 0.13 0.13 -0.04 1.89 2.42 3gioA1 ILE 101 HG12 0.09 -0.06 -0.02 -0.04 1.49 1.46 3gioA1 ILE 101 HG13 0.12 -0.05 0.07 -0.04 1.21 1.31 3gioA1 ILE 101 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.91 3gioA1 ILE 101 HD13 0.16 0.02 0.00 -0.04 0.88 1.02 3gioA1 LYS 102 H 0.05 -0.01 0.23 -0.55 8.42 8.13 3gioA1 LYS 102 HA 0.04 0.21 0.46 -0.75 4.32 4.27 3gioA1 LYS 102 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 3gioA1 LYS 102 HB3 0.03 -0.12 0.09 -0.04 1.79 1.74 3gioA1 LYS 102 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 3gioA1 LYS 102 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 3gioA1 LYS 102 HD2 0.01 0.09 0.04 -0.04 1.69 1.79 3gioA1 LYS 102 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 3gioA1 LYS 102 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 3gioA1 LYS 102 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3gioA1 GLN 103 H 0.06 -0.11 -0.03 -0.55 8.47 7.85 3gioA1 GLN 103 HA 0.04 0.04 0.45 -0.75 4.36 4.14 3gioA1 GLN 103 HB2 0.01 -0.09 0.12 -0.04 2.15 2.16 3gioA1 GLN 103 HB3 0.01 -0.08 0.06 -0.04 2.02 1.98 3gioA1 GLN 103 HG2 -0.04 0.16 -0.45 -0.04 2.40 2.03 3gioA1 GLN 103 HG3 -0.01 0.00 0.04 -0.04 2.39 2.39 3gioA1 GLN 103 HE21 -0.04 0.28 0.15 -0.04 6.97 7.32 3gioA1 GLN 103 HE22 -0.03 0.03 0.05 -0.04 7.69 7.70 3gioA1 LYS 104 H 0.04 0.07 0.17 -0.55 8.42 8.15 3gioA1 LYS 104 HA 0.20 0.14 0.53 -0.75 4.32 4.43 3gioA1 LYS 104 HB2 0.06 0.04 0.11 -0.04 1.87 2.04 3gioA1 LYS 104 HB3 0.03 -0.05 0.17 -0.04 1.79 1.90 3gioA1 LYS 104 HG2 0.05 -0.03 -0.35 -0.04 1.46 1.09 3gioA1 LYS 104 HG3 0.10 0.05 -0.05 -0.04 1.46 1.52 3gioA1 LYS 104 HD2 0.04 0.01 -0.00 -0.04 1.69 1.69 3gioA1 LYS 104 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3gioA1 LYS 104 HE2 0.04 -0.04 -0.08 -0.04 2.99 2.86 3gioA1 LYS 104 HE3 0.05 0.03 -0.04 -0.04 2.99 2.99 3gioA1 ILE 105 H 0.11 0.27 0.15 -0.55 8.25 8.23 3gioA1 ILE 105 HA -0.24 0.13 0.90 -0.75 4.18 4.21 3gioA1 ILE 105 HB -1.16 0.01 0.10 -0.04 1.89 0.80 3gioA1 ILE 105 HG12 -0.32 -0.02 -0.25 -0.04 1.49 0.86 3gioA1 ILE 105 HG13 -0.31 0.20 -0.22 -0.04 1.21 0.83 3gioA1 ILE 105 HG23 -1.18 0.04 -0.09 -0.04 0.93 -0.33 3gioA1 ILE 105 HD13 -0.46 -0.03 -0.05 -0.04 0.88 0.30 3gioA1 THR 106 H -0.12 0.14 0.08 -0.55 8.28 7.82 3gioA1 THR 106 HA 0.07 0.16 0.68 -0.75 4.39 4.54 3gioA1 THR 106 HB 0.02 -0.12 0.12 -0.04 4.32 4.30 3gioA1 THR 106 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 3gioA1 ASN 107 H 0.09 0.11 0.16 -0.55 8.53 8.34 3gioA1 ASN 107 HA 0.23 0.14 0.38 -0.75 4.76 4.75 3gioA1 ASN 107 HB2 0.06 0.01 0.15 -0.04 2.88 3.06 3gioA1 ASN 107 HB3 0.04 -0.06 0.07 -0.04 2.79 2.80 3gioA1 ASN 107 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 3gioA1 ASN 107 HD22 0.02 -0.03 -0.15 -0.04 7.74 7.54 3gioA1 GLU 108 H 0.03 -0.01 -0.21 -0.55 8.60 7.86 3gioA1 GLU 108 HA 0.02 0.08 0.23 -0.75 4.29 3.86 3gioA1 GLU 108 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.07 3gioA1 GLU 108 HB3 -0.00 0.05 0.07 -0.04 1.99 2.06 3gioA1 GLU 108 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 3gioA1 GLU 108 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 3gioA1 PHE 110 HA -0.09 -0.08 0.26 -0.75 4.62 3.96 3gioA1 PHE 110 HB2 -0.10 0.05 0.11 -0.04 3.15 3.18 3gioA1 PHE 110 HB3 -0.12 -0.03 -0.10 -0.04 3.06 2.77 3gioA1 PHE 110 HD2 -0.11 -0.01 -0.16 -0.04 7.28 6.96 3gioA1 PHE 110 HE2 -0.22 0.03 -0.14 -0.04 7.38 7.01 3gioA1 PHE 110 HZ -0.55 0.01 -0.05 -0.04 7.32 6.69 3gioA1 ILE 111 H 0.08 0.64 -0.64 -0.55 8.25 7.78 3gioA1 ILE 111 HA 0.03 -0.04 0.35 -0.75 4.18 3.77 3gioA1 ILE 111 HB 0.02 0.12 0.11 -0.04 1.89 2.10 3gioA1 ILE 111 HG12 0.01 -0.05 0.00 -0.04 1.49 1.41 3gioA1 ILE 111 HG13 0.03 0.23 -0.01 -0.04 1.21 1.42 3gioA1 ILE 111 HG23 0.01 -0.04 -0.14 -0.04 0.93 0.73 3gioA1 ILE 111 HD13 0.02 -0.06 -0.08 -0.04 0.88 0.72 3gioA1 GLN 112 H -0.00 0.41 0.23 -0.55 8.47 8.57 3gioA1 GLN 112 HA 0.00 -0.01 0.28 -0.75 4.36 3.87 3gioA1 GLN 112 HB2 -0.02 0.06 0.07 -0.04 2.15 2.22 3gioA1 GLN 112 HB3 -0.04 0.03 -0.03 -0.04 2.02 1.94 3gioA1 GLN 112 HG2 -0.01 -0.01 0.07 -0.04 2.40 2.41 3gioA1 GLN 112 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.33 3gioA1 GLN 112 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.87 3gioA1 GLN 112 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 3gioA1 THR 114 HA 0.07 -0.08 0.26 -0.75 4.39 3.89 3gioA1 THR 114 HB 0.02 0.07 -0.05 -0.04 4.32 4.31 3gioA1 THR 114 HG23 0.03 -0.05 -0.13 -0.04 1.22 1.03 3gioA1 GLN 115 H 0.04 0.50 0.41 -0.55 8.47 8.87 3gioA1 GLN 115 HA 0.09 -0.02 0.48 -0.75 4.36 4.16 3gioA1 GLN 115 HB2 0.03 -0.04 0.15 -0.04 2.15 2.24 3gioA1 GLN 115 HB3 0.03 0.26 0.31 -0.04 2.02 2.59 3gioA1 GLN 115 HG2 0.04 0.00 0.00 -0.04 2.40 2.40 3gioA1 GLN 115 HG3 0.07 -0.02 -0.39 -0.04 2.39 2.01 3gioA1 GLN 115 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 3gioA1 GLN 115 HE22 0.04 0.01 -0.02 -0.04 7.69 7.69 3gioA1 PRO 116 HA 0.07 0.04 0.45 -0.51 4.44 4.49 3gioA1 PRO 116 HB2 0.04 0.02 -0.11 -0.04 2.28 2.19 3gioA1 PRO 116 HB3 0.04 -0.02 0.02 -0.04 2.02 2.01 3gioA1 PRO 116 HG2 0.03 0.01 -0.18 -0.04 2.03 1.85 3gioA1 PRO 116 HG3 0.01 0.12 -0.17 -0.04 2.03 1.96 3gioA1 PRO 116 HD2 0.03 0.39 0.19 -0.04 3.68 4.25 3gioA1 PRO 116 HD3 0.03 0.09 0.09 -0.04 3.65 3.83 3gioA1 ILE 117 H 0.08 0.23 -0.40 -0.55 8.25 7.61 3gioA1 ILE 117 HA 0.08 -0.03 0.27 -0.75 4.18 3.74 3gioA1 ILE 117 HB 0.10 0.15 0.06 -0.04 1.89 2.16 3gioA1 ILE 117 HG12 0.06 0.03 -0.06 -0.04 1.49 1.47 3gioA1 ILE 117 HG13 0.06 0.07 -0.02 -0.04 1.21 1.27 3gioA1 ILE 117 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 3gioA1 ILE 117 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 3gioA1 TYR 118 H 0.21 0.63 -0.16 -0.55 8.29 8.41 3gioA1 TYR 118 HA 0.06 -0.04 0.38 -0.75 4.56 4.21 3gioA1 TYR 118 HB2 0.04 0.05 0.17 -0.04 3.06 3.28 3gioA1 TYR 118 HB3 0.03 0.16 0.27 -0.04 2.98 3.40 3gioA1 TYR 118 HD2 0.03 0.03 -0.12 -0.04 7.15 7.05 3gioA1 TYR 118 HE2 0.03 -0.06 -0.09 -0.04 6.85 6.69 3gioA1 ASP 119 H 0.15 0.66 -0.05 -0.55 8.40 8.61 3gioA1 ASP 119 HA -0.14 -0.00 0.38 -0.75 4.63 4.12 3gioA1 ASP 119 HB2 0.06 0.08 0.10 -0.04 2.71 2.91 3gioA1 ASP 119 HB3 0.02 -0.09 0.04 -0.04 2.70 2.63 3gioA1 SER 120 H 0.04 0.48 -0.51 -0.55 8.46 7.92 3gioA1 SER 120 HA 0.01 0.04 0.68 -0.75 4.49 4.47 3gioA1 SER 120 HB2 0.15 -0.10 0.11 -0.04 3.95 4.08 3gioA1 SER 120 HB3 0.10 0.05 -0.05 -0.04 3.93 3.99 3gioA1 LEU 121 H -0.05 0.53 -0.22 -0.55 8.37 8.09 3gioA1 LEU 121 HA 0.05 0.08 0.40 -0.75 4.35 4.13 3gioA1 LEU 121 HB2 -0.12 0.12 0.14 -0.04 1.64 1.75 3gioA1 LEU 121 HB3 0.03 -0.07 0.09 -0.04 1.64 1.65 3gioA1 LEU 121 HG 0.07 0.25 0.06 -0.04 1.64 1.98 3gioA1 LEU 121 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.93 3gioA1 LEU 121 HD23 0.28 -0.04 -0.10 -0.04 0.89 0.99 3gioA1 ASN 123 HA -0.00 0.00 0.19 -0.75 4.76 4.20 3gioA1 ASN 123 HB2 0.01 -0.16 0.22 -0.04 2.88 2.91 3gioA1 ASN 123 HB3 0.01 0.02 0.18 -0.04 2.79 2.95 3gioA1 ASN 123 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 3gioA1 ASN 123 HD22 -0.03 -0.05 -0.02 -0.04 7.74 7.60 3gioA1 VAL 124 H 0.00 0.19 -0.01 -0.55 8.24 7.87 3gioA1 VAL 124 HA 0.04 0.23 0.77 -0.75 4.13 4.40 3gioA1 VAL 124 HB 0.03 0.01 -0.02 -0.04 2.12 2.09 3gioA1 VAL 124 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 3gioA1 VAL 124 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.66 3gioA1 ASP 125 H 0.01 0.74 0.39 -0.55 8.40 9.00 3gioA1 ASP 125 HA -0.00 0.09 0.78 -0.75 4.63 4.74 3gioA1 ASP 125 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 3gioA1 ASP 125 HB3 -0.01 0.00 -0.06 -0.04 2.70 2.59 3gioA1 ARG 126 H -0.01 0.16 0.15 -0.55 8.46 8.21 3gioA1 ARG 126 HA -0.04 0.16 0.83 -0.75 4.34 4.53 3gioA1 ARG 126 HB2 -0.00 0.02 0.09 -0.04 1.90 1.96 3gioA1 ARG 126 HB3 -0.01 -0.03 0.20 -0.04 1.80 1.92 3gioA1 ARG 126 HG2 -0.01 -0.06 -0.13 -0.04 1.67 1.43 3gioA1 ARG 126 HG3 -0.02 0.12 0.06 -0.04 1.67 1.79 3gioA1 ARG 126 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 3gioA1 ARG 126 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3gioA1 LEU 127 H -0.14 0.42 0.24 -0.55 8.37 8.34 3gioA1 LEU 127 HA -0.09 0.10 0.60 -0.75 4.35 4.22 3gioA1 LEU 127 HB2 -0.35 -0.01 -0.10 -0.04 1.64 1.13 3gioA1 LEU 127 HB3 -0.19 -0.04 0.02 -0.04 1.64 1.39 3gioA1 LEU 127 HG -0.11 0.08 -0.16 -0.04 1.64 1.41 3gioA1 LEU 127 HD13 -0.10 0.00 -0.14 -0.04 0.93 0.65 3gioA1 LEU 127 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.59 3gioA1 GLY 128 H -0.21 0.35 0.15 -0.55 8.43 8.18 3gioA1 GLY 128 HA2 0.03 0.08 0.42 -0.51 4.01 4.03 3gioA1 GLY 128 HA3 -0.12 0.06 0.35 -0.51 4.01 3.78 3gioA1 ILE 129 H 0.28 0.27 0.20 -0.55 8.25 8.45 3gioA1 ILE 129 HA 0.32 0.39 1.11 -0.75 4.18 5.25 3gioA1 ILE 129 HB 0.14 -0.05 0.09 -0.04 1.89 2.02 3gioA1 ILE 129 HG12 0.08 -0.10 -0.42 -0.04 1.49 1.01 3gioA1 ILE 129 HG13 0.07 -0.05 -0.08 -0.04 1.21 1.11 3gioA1 ILE 129 HG23 0.10 -0.00 -0.15 -0.04 0.93 0.84 3gioA1 ILE 129 HD13 0.09 0.03 0.02 -0.04 0.88 0.98 3gioA1 TYR 130 H 0.46 0.78 0.33 -0.55 8.29 9.30 3gioA1 TYR 130 HA 0.10 0.16 0.86 -0.75 4.56 4.92 3gioA1 TYR 130 HB2 -0.22 0.04 -0.04 -0.04 3.06 2.79 3gioA1 TYR 130 HB3 -0.10 -0.03 -0.00 -0.04 2.98 2.81 3gioA1 TYR 130 HD2 -0.23 0.01 -0.02 -0.04 7.15 6.87 3gioA1 TYR 130 HE2 -0.16 0.06 -0.08 -0.04 6.85 6.62 3gioA1 ILE 131 H -0.73 0.25 0.12 -0.55 8.25 7.34 3gioA1 ILE 131 HA -0.24 0.36 1.22 -0.75 4.18 4.77 3gioA1 ILE 131 HB -0.18 -0.01 0.05 -0.04 1.89 1.70 3gioA1 ILE 131 HG12 -0.05 0.06 -0.22 -0.04 1.49 1.24 3gioA1 ILE 131 HG13 -0.07 -0.07 -0.40 -0.04 1.21 0.63 3gioA1 ILE 131 HG23 -0.11 0.01 -0.35 -0.04 0.93 0.45 3gioA1 ILE 131 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 3gioA1 ASN 132 H -0.10 0.46 0.21 -0.55 8.53 8.56 3gioA1 ASN 132 HA -0.07 0.18 0.59 -0.75 4.76 4.71 3gioA1 ASN 132 HB2 0.20 0.10 0.11 -0.04 2.88 3.25 3gioA1 ASN 132 HB3 0.08 -0.16 0.22 -0.04 2.79 2.89 3gioA1 ASN 132 HD21 0.07 0.09 -0.01 -0.04 7.03 7.14 3gioA1 ASN 132 HD22 0.12 0.04 -0.00 -0.04 7.74 7.86 3gioA1 PRO 133 HA -0.04 0.05 0.42 -0.51 4.44 4.37 3gioA1 PRO 133 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 3gioA1 PRO 133 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 3gioA1 PRO 133 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 3gioA1 PRO 133 HG3 -0.05 0.08 0.13 -0.04 2.03 2.14 3gioA1 PRO 133 HD2 0.03 0.07 0.28 -0.04 3.68 4.02 3gioA1 PRO 133 HD3 -0.07 0.37 0.51 -0.04 3.65 4.42 3gioA1 ASN 134 H 0.02 0.08 -0.19 -0.55 8.53 7.88 3gioA1 ASN 134 HA 0.01 0.14 0.46 -0.75 4.76 4.61 3gioA1 ASN 134 HB2 0.04 -0.16 0.07 -0.04 2.88 2.79 3gioA1 ASN 134 HB3 0.03 0.06 0.00 -0.04 2.79 2.84 3gioA1 ASN 134 HD21 0.02 0.34 -0.04 -0.04 7.03 7.31 3gioA1 ASN 134 HD22 0.03 -0.17 -0.03 -0.04 7.74 7.53 3gioA1 ASN 135 H 0.03 0.01 -0.14 -0.55 8.53 7.89 3gioA1 ASN 135 HA 0.05 0.27 0.86 -0.75 4.76 5.19 3gioA1 ASN 135 HB2 0.17 0.02 0.09 -0.04 2.88 3.11 3gioA1 ASN 135 HB3 0.09 0.03 -0.06 -0.04 2.79 2.81 3gioA1 ASN 135 HD21 0.14 -0.00 -0.04 -0.04 7.03 7.08 3gioA1 ASN 135 HD22 0.17 0.03 -0.04 -0.04 7.74 7.86 3gioA1 GLU 136 H -0.02 0.27 -0.16 -0.55 8.60 8.14 3gioA1 GLU 136 HA -0.06 0.08 0.26 -0.75 4.29 3.82 3gioA1 GLU 136 HB2 0.01 0.20 -0.01 -0.04 2.09 2.25 3gioA1 GLU 136 HB3 -0.03 -0.13 0.21 -0.04 1.99 2.00 3gioA1 GLU 136 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 3gioA1 GLU 136 HG3 -0.00 0.09 -0.28 -0.04 2.34 2.10 3gioA1 GLU 137 H -0.11 0.12 -0.07 -0.55 8.60 7.99 3gioA1 GLU 137 HA -0.59 0.16 0.75 -0.75 4.29 3.86 3gioA1 GLU 137 HB2 -0.46 0.03 -0.07 -0.04 2.09 1.55 3gioA1 GLU 137 HB3 -0.02 -0.10 0.08 -0.04 1.99 1.92 3gioA1 GLU 137 HG2 -0.89 0.02 -0.30 -0.04 2.34 1.12 3gioA1 GLU 137 HG3 -0.77 0.00 -0.19 -0.04 2.34 1.34 3gioA1 VAL 138 H -0.24 0.78 0.34 -0.55 8.24 8.57 3gioA1 VAL 138 HA -0.05 0.14 0.92 -0.75 4.13 4.39 3gioA1 VAL 138 HB -0.07 0.03 0.13 -0.04 2.12 2.17 3gioA1 VAL 138 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 3gioA1 VAL 138 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 3gioA1 PHE 139 H 0.28 0.95 0.50 -0.55 8.34 9.51 3gioA1 PHE 139 HA 0.12 0.27 0.96 -0.75 4.62 5.23 3gioA1 PHE 139 HB2 0.29 -0.02 0.13 -0.04 3.15 3.51 3gioA1 PHE 139 HB3 0.36 0.03 -0.05 -0.04 3.06 3.36 3gioA1 PHE 139 HD2 0.10 0.07 -0.13 -0.04 7.28 7.28 3gioA1 PHE 139 HE2 0.04 -0.03 -0.12 -0.04 7.38 7.23 3gioA1 PHE 139 HZ 0.04 -0.01 -0.11 -0.04 7.32 7.19 3gioA1 ALA 140 H 0.28 0.56 0.40 -0.55 8.40 9.08 3gioA1 ALA 140 HA 0.21 0.29 1.09 -0.75 4.34 5.18 3gioA1 ALA 140 HB3 0.07 0.01 -0.12 -0.04 1.41 1.33 3gioA1 LEU 141 H -0.26 0.61 0.36 -0.55 8.37 8.53 3gioA1 LEU 141 HA -0.21 0.27 0.97 -0.75 4.35 4.64 3gioA1 LEU 141 HB2 -1.89 0.02 -0.03 -0.04 1.64 -0.31 3gioA1 LEU 141 HB3 -1.26 -0.11 0.07 -0.04 1.64 0.29 3gioA1 LEU 141 HG -0.40 -0.05 -0.30 -0.04 1.64 0.85 3gioA1 LEU 141 HD13 -0.18 0.03 -0.01 -0.04 0.93 0.74 3gioA1 LEU 141 HD23 -0.91 -0.01 -0.13 -0.04 0.89 -0.19 3gioA1 VAL 142 H -0.08 0.60 0.41 -0.55 8.24 8.61 3gioA1 VAL 142 HA -0.07 0.12 1.11 -0.75 4.13 4.53 3gioA1 VAL 142 HB -0.00 -0.00 -0.22 -0.04 2.12 1.86 3gioA1 VAL 142 HG13 0.03 -0.03 -0.29 -0.04 0.97 0.65 3gioA1 VAL 142 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 3gioA1 ARG 143 H -0.01 0.49 0.26 -0.55 8.46 8.64 3gioA1 ARG 143 HA 0.02 0.35 0.97 -0.75 4.34 4.92 3gioA1 ARG 143 HB2 -0.02 -0.05 -0.22 -0.04 1.90 1.57 3gioA1 ARG 143 HB3 -0.00 -0.08 0.10 -0.04 1.80 1.78 3gioA1 ARG 143 HG2 0.03 0.08 -0.26 -0.04 1.67 1.48 3gioA1 ARG 143 HG3 0.02 0.03 -0.10 -0.04 1.67 1.58 3gioA1 ARG 143 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 3gioA1 ARG 143 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.06 3gioA1 ALA 144 H 0.06 0.63 0.28 -0.55 8.40 8.83 3gioA1 ALA 144 HA 0.10 0.03 0.69 -0.75 4.34 4.39 3gioA1 ALA 144 HB3 0.21 0.01 0.09 -0.04 1.41 1.68 3gioA1 ARG 145 H 0.08 0.47 0.20 -0.55 8.46 8.67 3gioA1 ARG 145 HA 0.12 0.07 0.52 -0.75 4.34 4.30 3gioA1 ARG 145 HB2 0.03 0.04 0.26 -0.04 1.90 2.19 3gioA1 ARG 145 HB3 0.04 -0.07 0.03 -0.04 1.80 1.76 3gioA1 ARG 145 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 3gioA1 ARG 145 HG3 0.04 0.06 0.09 -0.04 1.67 1.81 3gioA1 ARG 145 HD2 0.01 -0.07 0.03 -0.04 3.22 3.15 3gioA1 ARG 145 HD3 0.01 0.11 0.11 -0.04 3.22 3.41 3gioA1 GLY 146 H 0.04 0.20 0.08 -0.55 8.43 8.21 3gioA1 GLY 146 HA2 -0.32 0.14 0.50 -0.51 4.01 3.83 3gioA1 GLY 146 HA3 -0.13 0.00 0.31 -0.51 4.01 3.69 3gioA1 PHE 147 H -0.38 0.21 0.19 -0.55 8.34 7.80 3gioA1 PHE 147 HA -0.26 0.27 0.89 -0.75 4.62 4.76 3gioA1 PHE 147 HB2 -0.19 0.10 -0.17 -0.04 3.15 2.85 3gioA1 PHE 147 HB3 -0.78 0.02 -0.31 -0.04 3.06 1.95 3gioA1 PHE 147 HD2 -0.57 0.03 -0.17 -0.04 7.28 6.53 3gioA1 PHE 147 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 3gioA1 PHE 147 HZ 0.01 0.05 -0.00 -0.04 7.32 7.33 3gioA1 ASP 148 H -0.08 0.91 0.30 -0.55 8.40 8.98 3gioA1 ASP 148 HA -0.34 0.07 0.75 -0.75 4.63 4.36 3gioA1 ASP 148 HB2 -0.12 0.10 0.10 -0.04 2.71 2.75 3gioA1 ASP 148 HB3 -0.07 0.14 0.31 -0.04 2.70 3.03 3gioA1 LYS 149 H -0.65 0.30 0.16 -0.55 8.42 7.67 3gioA1 LYS 149 HA -0.02 0.10 0.33 -0.75 4.32 3.98 3gioA1 LYS 149 HB2 -0.01 0.02 0.02 -0.04 1.87 1.86 3gioA1 LYS 149 HB3 -0.42 0.10 0.11 -0.04 1.79 1.54 3gioA1 LYS 149 HG2 -0.25 0.03 0.15 -0.04 1.46 1.35 3gioA1 LYS 149 HG3 -0.11 -0.09 0.06 -0.04 1.46 1.27 3gioA1 LYS 149 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 3gioA1 LYS 149 HD3 -0.08 0.06 0.03 -0.04 1.68 1.64 3gioA1 LYS 149 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 3gioA1 LYS 149 HE3 -0.09 0.02 0.03 -0.04 2.99 2.92 3gioA1 ASP 150 H -0.11 0.16 -0.05 -0.55 8.40 7.85 3gioA1 ASP 150 HA 0.01 0.06 0.37 -0.75 4.63 4.31 3gioA1 ASP 150 HB2 -0.04 0.03 -0.00 -0.04 2.71 2.65 3gioA1 ASP 150 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 3gioA1 ALA 151 H -0.04 0.16 -0.55 -0.55 8.40 7.42 3gioA1 ALA 151 HA 0.01 0.04 0.45 -0.75 4.34 4.09 3gioA1 ALA 151 HB3 -0.01 0.09 0.11 -0.04 1.41 1.56 3gioA1 LEU 152 H 0.07 0.38 -0.02 -0.55 8.37 8.25 3gioA1 LEU 152 HA 0.08 0.08 0.31 -0.75 4.35 4.06 3gioA1 LEU 152 HB2 0.28 0.02 0.03 -0.04 1.64 1.93 3gioA1 LEU 152 HB3 0.22 0.09 0.18 -0.04 1.64 2.09 3gioA1 LEU 152 HG 0.08 -0.03 -0.26 -0.04 1.64 1.39 3gioA1 LEU 152 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.81 3gioA1 LEU 152 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 3gioA1 SER 153 H 0.06 0.63 -0.05 -0.55 8.46 8.56 3gioA1 SER 153 HA -0.02 0.02 0.35 -0.75 4.49 4.08 3gioA1 SER 153 HB2 0.08 0.04 0.06 -0.04 3.95 4.09 3gioA1 SER 153 HB3 0.13 -0.03 -0.02 -0.04 3.93 3.97 3gioA1 GLU 154 H 0.07 0.45 -0.32 -0.55 8.60 8.24 3gioA1 GLU 154 HA 0.14 0.00 0.42 -0.75 4.29 4.10 3gioA1 GLU 154 HB2 0.04 0.15 0.18 -0.04 2.09 2.42 3gioA1 GLU 154 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 3gioA1 GLU 154 HG2 0.04 -0.07 0.03 -0.04 2.34 2.30 3gioA1 GLU 154 HG3 0.04 0.17 0.11 -0.04 2.34 2.63 3gioA1 GLY 155 H 0.05 0.49 -0.15 -0.55 8.43 8.27 3gioA1 GLY 155 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 3gioA1 GLY 155 HA3 0.03 0.03 0.30 -0.51 4.01 3.87 3gioA1 LEU 156 H -0.00 0.56 -0.14 -0.55 8.37 8.24 3gioA1 LEU 156 HA -0.04 0.06 0.37 -0.75 4.35 3.99 3gioA1 LEU 156 HB2 -0.16 0.01 0.06 -0.04 1.64 1.51 3gioA1 LEU 156 HB3 -0.12 -0.09 -0.02 -0.04 1.64 1.37 3gioA1 LEU 156 HG -0.01 0.30 -0.02 -0.04 1.64 1.87 3gioA1 LEU 156 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 3gioA1 LEU 156 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 3gioA1 HIS 157 H 0.01 0.48 -0.22 -0.55 8.41 8.14 3gioA1 HIS 157 HA -0.01 -0.01 0.50 -0.75 4.63 4.35 3gioA1 HIS 157 HB2 0.00 0.14 0.16 -0.04 3.26 3.52 3gioA1 HIS 157 HB3 -0.00 -0.06 -0.01 -0.04 3.20 3.08 3gioA1 HIS 157 HD2 0.01 0.08 -0.17 -0.04 6.97 6.84 3gioA1 HIS 157 HE1 0.00 -0.12 0.01 -0.04 7.75 7.60 3gioA1 LYS 158 H 0.07 0.34 -0.39 -0.55 8.42 7.88 3gioA1 LYS 158 HA 0.04 -0.03 0.25 -0.75 4.32 3.83 3gioA1 LYS 158 HB2 0.04 0.04 0.11 -0.04 1.87 2.02 3gioA1 LYS 158 HB3 0.03 0.23 0.19 -0.04 1.79 2.20 3gioA1 LYS 158 HG2 0.02 -0.01 0.10 -0.04 1.46 1.53 3gioA1 LYS 158 HG3 0.02 -0.07 0.06 -0.04 1.46 1.43 3gioA1 LYS 158 HD2 0.02 -0.03 0.00 -0.04 1.69 1.65 3gioA1 LYS 158 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 3gioA1 LYS 158 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 3gioA1 LYS 158 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 3gioA1 SER 160 HA 0.02 0.02 0.22 -0.75 4.49 4.00 3gioA1 SER 160 HB2 0.00 -0.09 0.15 -0.04 3.95 3.97 3gioA1 SER 160 HB3 0.00 0.03 0.20 -0.04 3.93 4.12 3gioA1 LEU 161 H -0.02 0.36 0.20 -0.55 8.37 8.37 3gioA1 LEU 161 HA -0.06 0.05 0.66 -0.75 4.35 4.25 3gioA1 LEU 161 HB2 -0.10 0.06 0.02 -0.04 1.64 1.58 3gioA1 LEU 161 HB3 -0.09 -0.19 0.05 -0.04 1.64 1.37 3gioA1 LEU 161 HG -0.09 0.16 -0.01 -0.04 1.64 1.65 3gioA1 LEU 161 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 3gioA1 LEU 161 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.62 3gioA1 ASP 162 H -0.03 0.06 0.14 -0.55 8.40 8.03 3gioA1 ASP 162 HA 0.02 0.19 0.45 -0.75 4.63 4.54 3gioA1 ASP 162 HB2 0.00 -0.13 0.16 -0.04 2.71 2.71 3gioA1 ASP 162 HB3 0.02 -0.15 0.13 -0.04 2.70 2.66 3gioA1 ASN 163 H 0.05 0.19 0.19 -0.55 8.53 8.41 3gioA1 ASN 163 HA 0.13 0.16 0.43 -0.75 4.76 4.73 3gioA1 ASN 163 HB2 0.05 -0.04 0.13 -0.04 2.88 2.98 3gioA1 ASN 163 HB3 0.09 0.03 0.04 -0.04 2.79 2.91 3gioA1 ASN 163 HD21 0.03 0.06 0.04 -0.04 7.03 7.12 3gioA1 ASN 163 HD22 0.04 -0.04 0.08 -0.04 7.74 7.77 3gioA1 GLN 164 H 0.03 0.06 -0.13 -0.55 8.47 7.88 3gioA1 GLN 164 HA 0.03 0.12 0.37 -0.75 4.36 4.12 3gioA1 GLN 164 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 3gioA1 GLN 164 HB3 0.02 -0.10 0.09 -0.04 2.02 2.00 3gioA1 GLN 164 HG2 0.03 -0.00 -0.33 -0.04 2.40 2.06 3gioA1 GLN 164 HG3 0.03 0.05 -0.01 -0.04 2.39 2.42 3gioA1 GLN 164 HE21 0.03 0.26 0.10 -0.04 6.97 7.32 3gioA1 GLN 164 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 3gioA1 ALA 165 H 0.01 -0.01 -0.29 -0.55 8.40 7.56 3gioA1 ALA 165 HA 0.02 0.05 0.38 -0.75 4.34 4.03 3gioA1 ALA 165 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 3gioA1 VAL 166 H -0.07 0.68 -0.16 -0.55 8.24 8.15 3gioA1 VAL 166 HA -0.11 0.04 0.29 -0.75 4.13 3.59 3gioA1 VAL 166 HB -0.21 0.01 0.10 -0.04 2.12 1.99 3gioA1 VAL 166 HG13 -0.41 -0.00 -0.16 -0.04 0.97 0.36 3gioA1 VAL 166 HG23 -0.45 0.04 -0.18 -0.04 0.95 0.32 3gioA1 SER 167 H -0.01 0.59 -0.16 -0.55 8.46 8.34 3gioA1 SER 167 HA 0.02 -0.03 0.35 -0.75 4.49 4.08 3gioA1 SER 167 HB2 0.04 -0.03 0.10 -0.04 3.95 4.02 3gioA1 SER 167 HB3 0.03 0.11 0.18 -0.04 3.93 4.20 3gioA1 ILE 168 H 0.02 0.61 -0.10 -0.55 8.25 8.23 3gioA1 ILE 168 HA 0.04 0.00 0.47 -0.75 4.18 3.93 3gioA1 ILE 168 HB 0.05 0.05 0.12 -0.04 1.89 2.07 3gioA1 ILE 168 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 3gioA1 ILE 168 HG13 0.03 0.44 0.14 -0.04 1.21 1.78 3gioA1 ILE 168 HG23 0.05 -0.03 -0.03 -0.04 0.93 0.88 3gioA1 ILE 168 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.74 3gioA1 LEU 169 H 0.01 0.78 -0.06 -0.55 8.37 8.55 3gioA1 LEU 169 HA 0.05 0.01 0.41 -0.75 4.35 4.06 3gioA1 LEU 169 HB2 -0.01 0.09 0.13 -0.04 1.64 1.80 3gioA1 LEU 169 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.54 3gioA1 LEU 169 HG 0.00 0.08 0.04 -0.04 1.64 1.72 3gioA1 LEU 169 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 3gioA1 LEU 169 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.91 3gioA1 VAL 170 H 0.02 0.72 -0.06 -0.55 8.24 8.38 3gioA1 VAL 170 HA 0.09 -0.00 0.36 -0.75 4.13 3.82 3gioA1 VAL 170 HB 0.06 0.13 0.10 -0.04 2.12 2.37 3gioA1 VAL 170 HG13 0.16 -0.03 -0.12 -0.04 0.97 0.93 3gioA1 VAL 170 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 3gioA1 ALA 171 H 0.06 0.49 -0.26 -0.55 8.40 8.14 3gioA1 ALA 171 HA 0.09 -0.03 0.41 -0.75 4.34 4.04 3gioA1 ALA 171 HB3 0.05 0.05 0.13 -0.04 1.41 1.59 3gioA1 LYS 172 H 0.05 0.55 -0.12 -0.55 8.42 8.34 3gioA1 LYS 172 HA 0.04 -0.01 0.42 -0.75 4.32 4.02 3gioA1 LYS 172 HB2 0.04 0.12 0.12 -0.04 1.87 2.11 3gioA1 LYS 172 HB3 0.03 -0.03 0.03 -0.04 1.79 1.77 3gioA1 LYS 172 HG2 0.04 -0.06 0.01 -0.04 1.46 1.41 3gioA1 LYS 172 HG3 0.05 0.25 0.10 -0.04 1.46 1.82 3gioA1 LYS 172 HD2 0.07 0.00 -0.06 -0.04 1.69 1.66 3gioA1 LYS 172 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 3gioA1 LYS 172 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 3gioA1 LYS 172 HE3 0.06 0.03 -0.07 -0.04 2.99 2.96 3gioA1 VAL 173 H 0.01 0.44 -0.27 -0.55 8.24 7.88 3gioA1 VAL 173 HA -0.07 0.07 0.47 -0.75 4.13 3.85 3gioA1 VAL 173 HB -0.24 0.09 0.13 -0.04 2.12 2.06 3gioA1 VAL 173 HG13 -0.61 -0.02 -0.12 -0.04 0.97 0.18 3gioA1 VAL 173 HG23 -0.07 0.08 -0.01 -0.04 0.95 0.90 3gioA1 GLU 174 H 0.12 0.50 -0.09 -0.55 8.60 8.58 3gioA1 GLU 174 HA 0.41 -0.02 0.38 -0.75 4.29 4.31 3gioA1 GLU 174 HB2 0.14 0.22 0.18 -0.04 2.09 2.59 3gioA1 GLU 174 HB3 0.18 -0.06 0.06 -0.04 1.99 2.13 3gioA1 GLU 174 HG2 0.48 -0.09 0.07 -0.04 2.34 2.76 3gioA1 GLU 174 HG3 0.36 0.33 0.15 -0.04 2.34 3.14 3gioA1 GLU 175 H 0.07 0.43 -0.25 -0.55 8.60 8.31 3gioA1 GLU 175 HA 0.05 -0.01 0.38 -0.75 4.29 3.96 3gioA1 GLU 175 HB2 0.04 0.06 0.12 -0.04 2.09 2.27 3gioA1 GLU 175 HB3 0.02 0.15 0.03 -0.04 1.99 2.14 3gioA1 GLU 175 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 3gioA1 GLU 175 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 3gioA1 ILE 176 H 0.02 0.38 -0.50 -0.55 8.25 7.60 3gioA1 ILE 176 HA -0.06 0.03 0.49 -0.75 4.18 3.89 3gioA1 ILE 176 HB -0.16 0.21 0.23 -0.04 1.89 2.13 3gioA1 ILE 176 HG12 -0.07 -0.07 0.02 -0.04 1.49 1.33 3gioA1 ILE 176 HG13 -0.04 0.31 0.14 -0.04 1.21 1.57 3gioA1 ILE 176 HG23 -0.30 -0.02 -0.16 -0.04 0.93 0.40 3gioA1 ILE 176 HD13 -0.08 -0.05 -0.01 -0.04 0.88 0.71 3gioA1 PHE 177 H 0.18 0.49 0.07 -0.55 8.34 8.52 3gioA1 PHE 177 HA 0.00 0.06 0.44 -0.75 4.62 4.37 3gioA1 PHE 177 HB2 0.14 0.01 0.14 -0.04 3.15 3.40 3gioA1 PHE 177 HB3 0.11 0.01 0.05 -0.04 3.06 3.19 3gioA1 PHE 177 HD2 -0.14 0.16 -0.14 -0.04 7.28 7.12 3gioA1 PHE 177 HE2 -0.19 0.03 -0.27 -0.04 7.38 6.91 3gioA1 PHE 177 HZ -0.01 0.01 -0.20 -0.04 7.32 7.09 3gioA1 LYS 178 H 0.14 0.63 -0.21 -0.55 8.42 8.42 3gioA1 LYS 178 HA 0.09 0.01 0.51 -0.75 4.32 4.17 3gioA1 LYS 178 HB2 0.06 0.06 0.14 -0.04 1.87 2.09 3gioA1 LYS 178 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 3gioA1 LYS 178 HG2 0.09 -0.07 0.03 -0.04 1.46 1.47 3gioA1 LYS 178 HG3 0.13 0.31 0.04 -0.04 1.46 1.89 3gioA1 LYS 178 HD2 0.06 -0.01 -0.08 -0.04 1.69 1.61 3gioA1 LYS 178 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.65 3gioA1 LYS 178 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.98 3gioA1 LYS 178 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.95 3gioA1 ASP 179 H 0.01 0.43 -0.19 -0.55 8.40 8.11 3gioA1 ASP 179 HA -0.01 -0.01 0.33 -0.75 4.63 4.19 3gioA1 ASP 179 HB2 -0.05 0.11 0.15 -0.04 2.71 2.89 3gioA1 ASP 179 HB3 -0.04 -0.08 0.13 -0.04 2.70 2.66 3gioA1 SER 180 H -0.02 0.14 -0.83 -0.55 8.46 7.21 3gioA1 SER 180 HA -0.12 0.07 0.76 -0.75 4.49 4.45 3gioA1 SER 180 HB2 -0.09 -0.08 0.03 -0.04 3.95 3.77 3gioA1 SER 180 HB3 -0.14 -0.08 0.04 -0.04 3.93 3.71 3gioA1 VAL 181 H 0.03 0.38 0.00 -0.55 8.24 8.11 3gioA1 VAL 181 HA 0.02 0.02 0.23 -0.75 4.13 3.65 3gioA1 VAL 181 HB 0.03 0.12 0.19 -0.04 2.12 2.43 3gioA1 VAL 181 HG13 0.02 -0.04 0.07 -0.04 0.97 0.98 3gioA1 VAL 181 HG23 0.08 0.09 0.13 -0.04 0.95 1.21