============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 5 0.840 -16.739 -6.085 -7.425 -99.200 -91.000 TYR 7 0.840 -7.146 -9.084 -13.369 -99.200 -91.000 HIS 9 0.900 -13.928 -2.882 -8.478 -99.200 -91.000 PHE 10 1.000 -4.025 -5.253 -9.584 -99.200 -91.000 HIS 14 0.900 -2.017 -0.985 -7.666 -99.200 -91.000 TYR 15 0.840 -1.716 -3.174 -17.310 -99.200 -91.000 TYR 26 0.840 2.664 8.991 -17.551 -99.200 -91.000 PHE 28 1.000 -2.958 17.911 -12.814 -99.200 -91.000 PHE 46 1.000 -0.458 5.423 -13.454 -99.200 -91.000 HIS 48 0.900 3.691 1.941 -17.148 -99.200 -91.000 TYR 66 0.840 7.900 -11.394 0.499 -99.200 -91.000 PHE 77 1.000 5.054 -7.324 -13.883 -99.200 -91.000 HIS 84 0.900 -1.536 15.485 -4.636 -99.200 -91.000 TYR 95 0.840 -0.482 12.968 -9.493 -99.200 -91.000 HIS 115 0.900 -2.596 -5.667 -0.424 -99.200 -91.000 PHE 116 1.000 1.844 -3.186 -6.371 -99.200 -91.000 PHE 120 1.000 10.574 -6.841 -3.168 -99.200 -91.000 HIS 125 0.900 24.184 -4.591 2.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gioA5 ALA 1 HA 0.01 -0.07 0.17 -0.75 4.34 3.70 1gioA5 ALA 1 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1gioA5 GLN 2 H 0.02 0.08 0.10 -0.55 8.47 8.12 1gioA5 GLN 2 HA 0.03 0.16 0.74 -0.75 4.36 4.53 1gioA5 GLN 2 HB2 0.02 -0.02 0.09 -0.04 2.15 2.21 1gioA5 GLN 2 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.93 1gioA5 GLN 2 HG2 0.02 0.05 -0.02 -0.04 2.40 2.41 1gioA5 GLN 2 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.36 1gioA5 GLN 2 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1gioA5 GLN 2 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1gioA5 ASP 3 H 0.04 0.30 -0.01 -0.55 8.40 8.18 1gioA5 ASP 3 HA 0.06 -0.03 0.54 -0.75 4.63 4.44 1gioA5 ASP 3 HB2 0.07 -0.12 0.04 -0.04 2.71 2.66 1gioA5 ASP 3 HB3 0.05 0.17 -0.06 -0.04 2.70 2.82 1gioA5 ASP 4 H 0.07 0.19 0.10 -0.55 8.40 8.22 1gioA5 ASP 4 HA 0.06 0.25 0.45 -0.75 4.63 4.63 1gioA5 ASP 4 HB2 0.03 0.09 0.15 -0.04 2.71 2.95 1gioA5 ASP 4 HB3 0.05 0.07 0.07 -0.04 2.70 2.84 1gioA5 TYR 5 H 0.08 0.05 -0.24 -0.55 8.29 7.63 1gioA5 TYR 5 HA -0.02 0.09 0.28 -0.75 4.56 4.16 1gioA5 TYR 5 HB2 -0.03 0.08 -0.09 -0.04 3.06 2.98 1gioA5 TYR 5 HB3 -0.06 0.19 0.31 -0.04 2.98 3.38 1gioA5 TYR 5 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.03 1gioA5 TYR 5 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 1gioA5 ARG 6 H 0.04 0.40 -0.41 -0.55 8.46 7.94 1gioA5 ARG 6 HA -0.34 0.15 0.26 -0.75 4.34 3.66 1gioA5 ARG 6 HB2 0.00 -0.03 -0.02 -0.04 1.90 1.81 1gioA5 ARG 6 HB3 -0.00 0.06 0.01 -0.04 1.80 1.83 1gioA5 ARG 6 HG2 0.16 0.01 0.03 -0.04 1.67 1.83 1gioA5 ARG 6 HG3 0.15 0.12 0.12 -0.04 1.67 2.02 1gioA5 ARG 6 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1gioA5 ARG 6 HD3 0.02 0.00 -0.01 -0.04 3.22 3.18 1gioA5 TYR 7 H 0.11 -0.02 -0.16 -0.55 8.29 7.67 1gioA5 TYR 7 HA 0.08 0.32 0.74 -0.75 4.56 4.94 1gioA5 TYR 7 HB2 -0.00 -0.01 0.01 -0.04 3.06 3.02 1gioA5 TYR 7 HB3 0.02 0.01 -0.17 -0.04 2.98 2.79 1gioA5 TYR 7 HD2 0.02 0.05 0.03 -0.04 7.15 7.22 1gioA5 TYR 7 HE2 -0.07 0.05 0.00 -0.04 6.85 6.79 1gioA5 ILE 8 H 0.06 0.05 -0.24 -0.55 8.25 7.56 1gioA5 ILE 8 HA 0.01 0.14 0.47 -0.75 4.18 4.05 1gioA5 ILE 8 HB 0.14 0.13 0.01 -0.04 1.89 2.14 1gioA5 ILE 8 HG12 0.05 -0.27 -0.01 -0.04 1.49 1.21 1gioA5 ILE 8 HG13 0.07 0.13 0.02 -0.04 1.21 1.39 1gioA5 ILE 8 HG23 0.03 0.04 -0.01 -0.04 0.93 0.95 1gioA5 ILE 8 HD13 0.06 -0.02 0.01 -0.04 0.88 0.89 1gioA5 HIS 9 H 0.18 0.14 -0.22 -0.55 8.41 7.97 1gioA5 HIS 9 HA -0.05 0.11 0.43 -0.75 4.63 4.36 1gioA5 HIS 9 HB2 -0.07 0.09 -0.02 -0.04 3.26 3.23 1gioA5 HIS 9 HB3 -0.01 0.04 -0.05 -0.04 3.20 3.14 1gioA5 HIS 9 HD2 -0.08 0.00 0.01 -0.04 6.97 6.85 1gioA5 HIS 9 HE1 -0.11 -0.03 0.01 -0.04 7.75 7.58 1gioA5 PHE 10 H 0.25 -0.01 -0.48 -0.55 8.34 7.54 1gioA5 PHE 10 HA 0.09 0.12 0.44 -0.75 4.62 4.52 1gioA5 PHE 10 HB2 0.16 0.12 0.22 -0.04 3.15 3.61 1gioA5 PHE 10 HB3 0.04 -0.00 0.15 -0.04 3.06 3.20 1gioA5 PHE 10 HD2 -0.03 0.05 -0.03 -0.04 7.28 7.23 1gioA5 PHE 10 HE2 -0.22 -0.04 -0.12 -0.04 7.38 6.95 1gioA5 PHE 10 HZ -0.24 -0.02 -0.12 -0.04 7.32 6.90 1gioA5 LEU 11 H -0.09 0.44 -0.11 -0.55 8.37 8.07 1gioA5 LEU 11 HA -0.28 -0.04 0.43 -0.75 4.35 3.70 1gioA5 LEU 11 HB2 -0.17 0.05 0.08 -0.04 1.64 1.55 1gioA5 LEU 11 HB3 -0.11 0.03 -0.01 -0.04 1.64 1.51 1gioA5 LEU 11 HG -0.37 -0.05 -0.00 -0.04 1.64 1.18 1gioA5 LEU 11 HD13 -0.57 -0.02 -0.02 -0.04 0.93 0.28 1gioA5 LEU 11 HD23 -1.03 -0.03 0.02 -0.04 0.89 -0.19 1gioA5 THR 12 H -0.09 0.26 -0.31 -0.55 8.28 7.59 1gioA5 THR 12 HA -0.12 0.13 0.58 -0.75 4.39 4.23 1gioA5 THR 12 HB -0.09 -0.02 0.07 -0.04 4.32 4.24 1gioA5 THR 12 HG23 -0.09 -0.00 -0.06 -0.04 1.22 1.03 1gioA5 GLN 13 H -0.12 0.27 -0.20 -0.55 8.47 7.88 1gioA5 GLN 13 HA -0.12 0.04 0.43 -0.75 4.36 3.96 1gioA5 GLN 13 HB2 -0.04 0.00 0.21 -0.04 2.15 2.28 1gioA5 GLN 13 HB3 -0.12 -0.05 -0.06 -0.04 2.02 1.75 1gioA5 GLN 13 HG2 -0.04 -0.02 0.04 -0.04 2.40 2.34 1gioA5 GLN 13 HG3 -0.04 0.07 0.11 -0.04 2.39 2.49 1gioA5 GLN 13 HE21 0.12 0.04 -0.08 -0.04 6.97 7.01 1gioA5 GLN 13 HE22 0.19 -0.07 -0.03 -0.04 7.69 7.75 1gioA5 HIS 14 H -0.33 0.38 -0.02 -0.55 8.41 7.91 1gioA5 HIS 14 HA -0.21 0.15 0.57 -0.75 4.63 4.38 1gioA5 HIS 14 HB2 -1.22 0.10 0.23 -0.04 3.26 2.33 1gioA5 HIS 14 HB3 -0.55 -0.07 0.06 -0.04 3.20 2.59 1gioA5 HIS 14 HD2 -0.18 0.02 0.03 -0.04 6.97 6.79 1gioA5 HIS 14 HE1 -0.13 -0.08 0.02 -0.04 7.75 7.52 1gioA5 TYR 15 H -0.29 0.05 0.14 -0.55 8.29 7.64 1gioA5 TYR 15 HA -0.24 -0.11 0.37 -0.75 4.56 3.83 1gioA5 TYR 15 HB2 -0.21 -0.08 0.13 -0.04 3.06 2.85 1gioA5 TYR 15 HB3 -0.24 0.03 0.16 -0.04 2.98 2.88 1gioA5 TYR 15 HD2 -0.11 -0.01 -0.11 -0.04 7.15 6.87 1gioA5 TYR 15 HE2 0.01 -0.08 -0.18 -0.04 6.85 6.56 1gioA5 ASP 16 H -0.84 0.64 0.42 -0.55 8.40 8.08 1gioA5 ASP 16 HA -0.48 0.19 0.63 -0.75 4.63 4.22 1gioA5 ASP 16 HB2 -1.06 0.22 -0.11 -0.04 2.71 1.73 1gioA5 ASP 16 HB3 -0.39 -0.09 -0.11 -0.04 2.70 2.07 1gioA5 ALA 17 H -0.21 0.10 0.14 -0.55 8.40 7.89 1gioA5 ALA 17 HA -0.10 0.08 0.62 -0.75 4.34 4.18 1gioA5 ALA 17 HB3 -0.13 0.02 0.06 -0.04 1.41 1.32 1gioA5 LYS 18 H -0.03 0.07 -0.03 -0.55 8.42 7.88 1gioA5 LYS 18 HA -0.07 0.23 0.66 -0.75 4.32 4.39 1gioA5 LYS 18 HB2 -0.04 0.06 -0.13 -0.04 1.87 1.73 1gioA5 LYS 18 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.87 1gioA5 LYS 18 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 1gioA5 LYS 18 HG3 0.02 -0.07 -0.08 -0.04 1.46 1.28 1gioA5 LYS 18 HD2 -0.04 0.04 -0.07 -0.04 1.69 1.58 1gioA5 LYS 18 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 1gioA5 LYS 18 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1gioA5 LYS 18 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 1gioA5 PRO 19 HA -0.15 0.08 0.75 -0.51 4.44 4.61 1gioA5 PRO 19 HB2 -0.39 0.01 -0.01 -0.04 2.28 1.85 1gioA5 PRO 19 HB3 -0.59 0.04 -0.01 -0.04 2.02 1.42 1gioA5 PRO 19 HG2 -0.37 0.06 0.04 -0.04 2.03 1.72 1gioA5 PRO 19 HG3 -1.30 0.06 -0.06 -0.04 2.03 0.70 1gioA5 PRO 19 HD2 -0.22 0.18 -0.03 -0.04 3.68 3.57 1gioA5 PRO 19 HD3 -0.41 0.03 -0.23 -0.04 3.65 3.00 1gioA5 LYS 20 H 0.03 0.30 -0.16 -0.55 8.42 8.04 1gioA5 LYS 20 HA -0.12 0.16 0.55 -0.75 4.32 4.15 1gioA5 LYS 20 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1gioA5 LYS 20 HB3 -0.02 0.01 0.04 -0.04 1.79 1.79 1gioA5 LYS 20 HG2 -0.04 -0.04 -0.36 -0.04 1.46 0.98 1gioA5 LYS 20 HG3 -0.02 0.00 -0.05 -0.04 1.46 1.36 1gioA5 LYS 20 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1gioA5 LYS 20 HD3 -0.07 0.14 0.12 -0.04 1.68 1.82 1gioA5 LYS 20 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1gioA5 LYS 20 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1gioA5 GLY 21 H -0.23 0.28 -0.34 -0.55 8.43 7.60 1gioA5 GLY 21 HA2 -0.04 0.11 0.29 -0.51 4.01 3.86 1gioA5 GLY 21 HA3 -0.01 0.00 0.58 -0.51 4.01 4.07 1gioA5 ARG 22 H -0.98 0.13 -0.04 -0.55 8.46 7.01 1gioA5 ARG 22 HA -0.39 0.06 0.25 -0.75 4.34 3.50 1gioA5 ARG 22 HB2 -0.15 0.18 0.12 -0.04 1.90 2.02 1gioA5 ARG 22 HB3 -0.12 0.04 0.16 -0.04 1.80 1.84 1gioA5 ARG 22 HG2 -0.39 -0.01 -0.07 -0.04 1.67 1.16 1gioA5 ARG 22 HG3 -0.32 -0.13 -0.33 -0.04 1.67 0.86 1gioA5 ARG 22 HD2 -0.09 0.02 -0.07 -0.04 3.22 3.04 1gioA5 ARG 22 HD3 -0.17 0.04 -0.10 -0.04 3.22 2.95 1gioA5 ASN 23 H 0.09 -0.14 -0.10 -0.55 8.53 7.84 1gioA5 ASN 23 HA 0.04 0.37 0.80 -0.75 4.76 5.22 1gioA5 ASN 23 HB2 0.05 0.18 -0.14 -0.04 2.88 2.93 1gioA5 ASN 23 HB3 0.12 -0.34 0.09 -0.04 2.79 2.62 1gioA5 ASN 23 HD21 0.08 -0.11 0.13 -0.04 7.03 7.09 1gioA5 ASN 23 HD22 0.05 0.17 0.10 -0.04 7.74 8.02 1gioA5 ASP 24 H 0.09 0.16 0.24 -0.55 8.40 8.35 1gioA5 ASP 24 HA 0.14 0.20 0.80 -0.75 4.63 5.01 1gioA5 ASP 24 HB2 0.10 0.16 0.21 -0.04 2.71 3.14 1gioA5 ASP 24 HB3 0.07 0.09 0.14 -0.04 2.70 2.95 1gioA5 GLU 25 H 0.12 0.00 0.19 -0.55 8.60 8.37 1gioA5 GLU 25 HA 0.24 0.19 0.60 -0.75 4.29 4.57 1gioA5 GLU 25 HB2 0.12 0.04 0.14 -0.04 2.09 2.34 1gioA5 GLU 25 HB3 0.11 0.01 0.05 -0.04 1.99 2.11 1gioA5 GLU 25 HG2 0.09 0.02 0.02 -0.04 2.34 2.44 1gioA5 GLU 25 HG3 0.18 0.04 0.10 -0.04 2.34 2.62 1gioA5 TYR 26 H 0.21 -0.07 -0.34 -0.55 8.29 7.53 1gioA5 TYR 26 HA 0.03 0.21 0.48 -0.75 4.56 4.52 1gioA5 TYR 26 HB2 0.02 -0.11 0.06 -0.04 3.06 3.00 1gioA5 TYR 26 HB3 0.02 0.18 -0.06 -0.04 2.98 3.08 1gioA5 TYR 26 HD2 0.01 0.17 -0.09 -0.04 7.15 7.20 1gioA5 TYR 26 HE2 0.11 0.15 -0.01 -0.04 6.85 7.06 1gioA5 CYS 27 H 0.10 0.18 -0.34 -0.55 8.50 7.89 1gioA5 CYS 27 HA -0.52 0.12 0.24 -0.75 4.58 3.66 1gioA5 CYS 27 HB2 -0.09 0.02 0.01 -0.04 2.97 2.86 1gioA5 CYS 27 HB3 -0.48 0.03 -0.06 -0.04 2.97 2.42 1gioA5 PHE 28 H 0.12 0.19 -0.35 -0.55 8.34 7.74 1gioA5 PHE 28 HA 0.01 0.14 0.61 -0.75 4.62 4.62 1gioA5 PHE 28 HB2 0.18 0.05 0.22 -0.04 3.15 3.56 1gioA5 PHE 28 HB3 0.04 -0.00 0.16 -0.04 3.06 3.23 1gioA5 PHE 28 HD2 0.12 -0.05 0.08 -0.04 7.28 7.39 1gioA5 PHE 28 HE2 0.02 0.00 0.05 -0.04 7.38 7.41 1gioA5 PHE 28 HZ 0.01 -0.07 0.12 -0.04 7.32 7.33 1gioA5 ASN 29 H 0.00 0.43 -0.17 -0.55 8.53 8.25 1gioA5 ASN 29 HA -0.21 0.08 0.49 -0.75 4.76 4.36 1gioA5 ASN 29 HB2 -0.05 0.12 0.17 -0.04 2.88 3.08 1gioA5 ASN 29 HB3 -0.09 -0.01 0.08 -0.04 2.79 2.73 1gioA5 ASN 29 HD21 0.00 0.14 0.13 -0.04 7.03 7.25 1gioA5 ASN 29 HD22 -0.09 -0.03 0.02 -0.04 7.74 7.60 1gioA5 MET 30 H -0.21 0.26 -0.22 -0.55 8.47 7.76 1gioA5 MET 30 HA -0.16 0.10 0.61 -0.75 4.52 4.31 1gioA5 MET 30 HB2 -0.22 -0.01 0.05 -0.04 2.15 1.93 1gioA5 MET 30 HB3 -0.15 0.07 -0.07 -0.04 2.03 1.84 1gioA5 MET 30 HG2 -0.73 0.11 -0.01 -0.04 2.63 1.95 1gioA5 MET 30 HG3 -0.67 -0.07 -0.06 -0.04 2.56 1.72 1gioA5 MET 30 HE3 -0.06 -0.02 -0.02 -0.04 2.10 1.96 1gioA5 MET 31 H -0.12 0.35 -0.33 -0.55 8.47 7.82 1gioA5 MET 31 HA -0.03 0.13 0.44 -0.75 4.52 4.31 1gioA5 MET 31 HB2 -0.01 0.11 0.10 -0.04 2.15 2.31 1gioA5 MET 31 HB3 0.04 -0.02 -0.11 -0.04 2.03 1.90 1gioA5 MET 31 HG2 -0.15 -0.05 0.01 -0.04 2.63 2.40 1gioA5 MET 31 HG3 -0.34 -0.06 -0.03 -0.04 2.56 2.09 1gioA5 MET 31 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.07 1gioA5 LYS 32 H -0.10 0.26 -0.28 -0.55 8.42 7.76 1gioA5 LYS 32 HA -0.07 0.03 0.67 -0.75 4.32 4.20 1gioA5 LYS 32 HB2 -0.17 0.07 0.13 -0.04 1.87 1.86 1gioA5 LYS 32 HB3 -0.13 -0.01 -0.02 -0.04 1.79 1.58 1gioA5 LYS 32 HG2 -0.21 -0.01 0.07 -0.04 1.46 1.27 1gioA5 LYS 32 HG3 -0.37 0.20 0.07 -0.04 1.46 1.32 1gioA5 LYS 32 HD2 -0.39 -0.04 -0.01 -0.04 1.69 1.20 1gioA5 LYS 32 HD3 -0.27 -0.01 0.01 -0.04 1.68 1.37 1gioA5 LYS 32 HE2 -0.61 0.01 0.01 -0.04 2.99 2.36 1gioA5 LYS 32 HE3 -1.95 -0.02 -0.06 -0.04 2.99 0.92 1gioA5 ASN 33 H -0.10 0.32 -0.33 -0.55 8.53 7.88 1gioA5 ASN 33 HA -0.07 0.05 0.46 -0.75 4.76 4.44 1gioA5 ASN 33 HB2 -0.10 0.10 0.18 -0.04 2.88 3.01 1gioA5 ASN 33 HB3 -0.08 -0.04 0.05 -0.04 2.79 2.68 1gioA5 ASN 33 HD21 -0.06 -0.01 0.04 -0.04 7.03 6.96 1gioA5 ASN 33 HD22 -0.05 -0.06 0.02 -0.04 7.74 7.61 1gioA5 ARG 34 H -0.07 0.11 -0.41 -0.55 8.46 7.54 1gioA5 ARG 34 HA -0.08 0.10 0.69 -0.75 4.34 4.31 1gioA5 ARG 34 HB2 -0.05 -0.03 -0.13 -0.04 1.90 1.65 1gioA5 ARG 34 HB3 -0.07 0.03 -0.05 -0.04 1.80 1.67 1gioA5 ARG 34 HG2 -0.09 0.07 -0.01 -0.04 1.67 1.59 1gioA5 ARG 34 HG3 -0.10 0.12 -0.03 -0.04 1.67 1.61 1gioA5 ARG 34 HD2 -0.13 -0.07 -0.15 -0.04 3.22 2.83 1gioA5 ARG 34 HD3 -0.23 -0.05 -0.02 -0.04 3.22 2.87 1gioA5 ARG 35 H -0.05 0.09 -0.47 -0.55 8.46 7.49 1gioA5 ARG 35 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 1gioA5 ARG 35 HB2 -0.04 0.02 -0.10 -0.04 1.90 1.75 1gioA5 ARG 35 HB3 -0.03 0.13 0.34 -0.04 1.80 2.20 1gioA5 ARG 35 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.51 1gioA5 ARG 35 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.61 1gioA5 ARG 35 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 1gioA5 ARG 35 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1gioA5 LEU 36 H -0.01 0.35 0.12 -0.55 8.37 8.28 1gioA5 LEU 36 HA -0.01 0.12 0.59 -0.75 4.35 4.30 1gioA5 LEU 36 HB2 -0.03 0.01 -0.40 -0.04 1.64 1.18 1gioA5 LEU 36 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 1gioA5 LEU 36 HG -0.03 0.04 0.03 -0.04 1.64 1.65 1gioA5 LEU 36 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 1gioA5 LEU 36 HD23 -0.00 -0.02 0.07 -0.04 0.89 0.90 1gioA5 THR 37 H 0.00 0.14 -0.10 -0.55 8.28 7.77 1gioA5 THR 37 HA 0.03 0.23 0.65 -0.75 4.39 4.54 1gioA5 THR 37 HB 0.04 -0.02 0.17 -0.04 4.32 4.46 1gioA5 THR 37 HG23 0.15 0.04 0.05 -0.04 1.22 1.41 1gioA5 ARG 38 H 0.00 0.37 -0.62 -0.55 8.46 7.66 1gioA5 ARG 38 HA 0.00 0.24 0.73 -0.75 4.34 4.55 1gioA5 ARG 38 HB2 -0.00 0.01 -0.11 -0.04 1.90 1.75 1gioA5 ARG 38 HB3 -0.00 0.02 0.01 -0.04 1.80 1.79 1gioA5 ARG 38 HG2 0.00 -0.01 -0.22 -0.04 1.67 1.40 1gioA5 ARG 38 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1gioA5 ARG 38 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 1gioA5 ARG 38 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1gioA5 PRO 39 HA -0.00 0.10 0.36 -0.51 4.44 4.38 1gioA5 PRO 39 HB2 0.00 0.36 0.04 -0.04 2.28 2.64 1gioA5 PRO 39 HB3 0.00 -0.01 0.10 -0.04 2.02 2.08 1gioA5 PRO 39 HG2 0.01 -0.11 0.13 -0.04 2.03 2.02 1gioA5 PRO 39 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1gioA5 PRO 39 HD2 0.01 0.05 0.62 -0.04 3.68 4.31 1gioA5 PRO 39 HD3 0.01 0.11 -0.06 -0.04 3.65 3.67 1gioA5 CYS 40 H -0.04 -0.00 0.00 -0.55 8.50 7.91 1gioA5 CYS 40 HA -0.13 0.11 0.11 -0.75 4.58 3.92 1gioA5 CYS 40 HB2 -0.26 -0.04 -0.21 -0.04 2.97 2.41 1gioA5 CYS 40 HB3 -1.03 -0.07 -0.01 -0.04 2.97 1.82 1gioA5 LYS 41 H -0.03 -0.00 -0.06 -0.55 8.42 7.78 1gioA5 LYS 41 HA 0.11 -0.01 0.13 -0.75 4.32 3.80 1gioA5 LYS 41 HB2 0.07 -0.02 0.05 -0.04 1.87 1.92 1gioA5 LYS 41 HB3 0.05 -0.07 0.10 -0.04 1.79 1.82 1gioA5 LYS 41 HG2 0.03 0.14 -0.25 -0.04 1.46 1.34 1gioA5 LYS 41 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.41 1gioA5 LYS 41 HD2 0.02 -0.06 0.16 -0.04 1.69 1.76 1gioA5 LYS 41 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1gioA5 LYS 41 HE2 0.01 0.07 0.06 -0.04 2.99 3.09 1gioA5 LYS 41 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1gioA5 ASP 42 H 0.10 0.01 0.03 -0.55 8.40 7.99 1gioA5 ASP 42 HA 0.05 0.27 0.56 -0.75 4.63 4.75 1gioA5 ASP 42 HB2 0.22 0.18 -0.12 -0.04 2.71 2.95 1gioA5 ASP 42 HB3 0.25 -0.36 0.16 -0.04 2.70 2.70 1gioA5 ARG 43 H 0.10 -0.14 0.27 -0.55 8.46 8.14 1gioA5 ARG 43 HA 0.03 0.13 0.63 -0.75 4.34 4.38 1gioA5 ARG 43 HB2 0.04 0.04 0.09 -0.04 1.90 2.02 1gioA5 ARG 43 HB3 0.04 -0.03 0.16 -0.04 1.80 1.92 1gioA5 ARG 43 HG2 0.03 -0.07 0.03 -0.04 1.67 1.63 1gioA5 ARG 43 HG3 0.04 0.17 0.04 -0.04 1.67 1.88 1gioA5 ARG 43 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1gioA5 ARG 43 HD3 0.04 0.01 0.05 -0.04 3.22 3.28 1gioA5 ASN 44 H -0.04 0.49 0.21 -0.55 8.53 8.64 1gioA5 ASN 44 HA -0.08 0.05 0.63 -0.75 4.76 4.61 1gioA5 ASN 44 HB2 -0.13 -0.06 -0.09 -0.04 2.88 2.57 1gioA5 ASN 44 HB3 -0.29 0.15 -0.11 -0.04 2.79 2.50 1gioA5 ASN 44 HD21 -0.03 -0.01 -0.10 -0.04 7.03 6.86 1gioA5 ASN 44 HD22 -0.03 -0.17 -0.33 -0.04 7.74 7.17 1gioA5 THR 45 H -0.23 0.19 0.09 -0.55 8.28 7.78 1gioA5 THR 45 HA -0.10 0.05 0.75 -0.75 4.39 4.34 1gioA5 THR 45 HB -0.29 -0.02 0.05 -0.04 4.32 4.01 1gioA5 THR 45 HG23 0.03 0.03 -0.17 -0.04 1.22 1.06 1gioA5 PHE 46 H -0.12 0.49 0.28 -0.55 8.34 8.43 1gioA5 PHE 46 HA -0.28 0.48 0.74 -0.75 4.62 4.81 1gioA5 PHE 46 HB2 -0.23 -0.16 0.06 -0.04 3.15 2.78 1gioA5 PHE 46 HB3 -0.39 -0.08 -0.08 -0.04 3.06 2.46 1gioA5 PHE 46 HD2 -0.04 0.05 -0.09 -0.04 7.28 7.17 1gioA5 PHE 46 HE2 -0.23 -0.01 -0.07 -0.04 7.38 7.02 1gioA5 PHE 46 HZ -0.26 -0.05 -0.11 -0.04 7.32 6.86 1gioA5 ILE 47 H -0.23 0.26 0.02 -0.55 8.25 7.74 1gioA5 ILE 47 HA -0.13 0.17 0.90 -0.75 4.18 4.37 1gioA5 ILE 47 HB 0.06 -0.07 -0.00 -0.04 1.89 1.84 1gioA5 ILE 47 HG12 -0.18 0.08 -0.31 -0.04 1.49 1.04 1gioA5 ILE 47 HG13 -0.18 -0.03 -0.13 -0.04 1.21 0.83 1gioA5 ILE 47 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.60 1gioA5 ILE 47 HD13 -0.42 0.03 -0.28 -0.04 0.88 0.16 1gioA5 HIS 48 H -0.01 0.66 0.25 -0.55 8.41 8.77 1gioA5 HIS 48 HA -0.12 0.33 0.95 -0.75 4.63 5.04 1gioA5 HIS 48 HB2 0.05 -0.02 0.04 -0.04 3.26 3.29 1gioA5 HIS 48 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.13 1gioA5 HIS 48 HD2 0.05 0.06 -0.25 -0.04 6.97 6.79 1gioA5 HIS 48 HE1 0.14 -0.02 -0.26 -0.04 7.75 7.57 1gioA5 GLY 49 H 0.21 0.34 0.26 -0.55 8.43 8.69 1gioA5 GLY 49 HA2 0.15 0.03 0.40 -0.51 4.01 4.08 1gioA5 GLY 49 HA3 0.44 0.15 0.33 -0.51 4.01 4.42 1gioA5 ASN 50 H 0.15 0.17 0.13 -0.55 8.53 8.43 1gioA5 ASN 50 HA 0.16 0.17 0.73 -0.75 4.76 5.06 1gioA5 ASN 50 HB2 0.10 -0.00 0.12 -0.04 2.88 3.05 1gioA5 ASN 50 HB3 0.08 -0.08 0.07 -0.04 2.79 2.82 1gioA5 ASN 50 HD21 0.06 -0.03 0.07 -0.04 7.03 7.10 1gioA5 ASN 50 HD22 0.04 0.07 0.02 -0.04 7.74 7.83 1gioA5 LYS 51 H 0.10 0.24 0.22 -0.55 8.42 8.43 1gioA5 LYS 51 HA -0.22 0.18 0.32 -0.75 4.32 3.84 1gioA5 LYS 51 HB2 -0.04 0.09 0.15 -0.04 1.87 2.03 1gioA5 LYS 51 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1gioA5 LYS 51 HG2 -0.18 -0.04 -0.03 -0.04 1.46 1.16 1gioA5 LYS 51 HG3 -0.55 0.08 0.02 -0.04 1.46 0.97 1gioA5 LYS 51 HD2 -0.07 0.04 -0.01 -0.04 1.69 1.61 1gioA5 LYS 51 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.52 1gioA5 LYS 51 HE2 -0.22 0.06 -0.03 -0.04 2.99 2.76 1gioA5 LYS 51 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 1gioA5 ASN 52 H 0.05 0.10 -0.05 -0.55 8.53 8.08 1gioA5 ASN 52 HA 0.05 0.13 0.49 -0.75 4.76 4.68 1gioA5 ASN 52 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 1gioA5 ASN 52 HB3 0.05 0.01 -0.02 -0.04 2.79 2.79 1gioA5 ASN 52 HD21 0.03 -0.01 0.04 -0.04 7.03 7.05 1gioA5 ASN 52 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1gioA5 ASP 53 H 0.12 0.06 -0.57 -0.55 8.40 7.47 1gioA5 ASP 53 HA 0.11 0.16 0.53 -0.75 4.63 4.67 1gioA5 ASP 53 HB2 0.08 -0.09 0.03 -0.04 2.71 2.68 1gioA5 ASP 53 HB3 0.25 0.10 -0.04 -0.04 2.70 2.97 1gioA5 ILE 54 H 0.17 0.25 -0.24 -0.55 8.25 7.87 1gioA5 ILE 54 HA 0.01 0.08 0.48 -0.75 4.18 3.99 1gioA5 ILE 54 HB -0.04 0.07 0.10 -0.04 1.89 1.98 1gioA5 ILE 54 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 1gioA5 ILE 54 HG13 -0.46 -0.01 -0.08 -0.04 1.21 0.61 1gioA5 ILE 54 HG23 0.12 -0.01 -0.18 -0.04 0.93 0.81 1gioA5 ILE 54 HD13 0.17 0.02 -0.27 -0.04 0.88 0.77 1gioA5 LYS 55 H 0.08 0.35 -0.23 -0.55 8.42 8.07 1gioA5 LYS 55 HA 0.03 0.09 0.35 -0.75 4.32 4.04 1gioA5 LYS 55 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1gioA5 LYS 55 HB3 0.12 0.08 0.15 -0.04 1.79 2.10 1gioA5 LYS 55 HG2 0.03 0.13 0.06 -0.04 1.46 1.64 1gioA5 LYS 55 HG3 -0.01 0.04 -0.24 -0.04 1.46 1.21 1gioA5 LYS 55 HD2 0.06 -0.05 0.01 -0.04 1.69 1.66 1gioA5 LYS 55 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1gioA5 LYS 55 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.94 1gioA5 LYS 55 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1gioA5 ALA 56 H 0.05 0.33 -0.24 -0.55 8.40 8.00 1gioA5 ALA 56 HA 0.01 0.08 0.32 -0.75 4.34 4.00 1gioA5 ALA 56 HB3 0.04 -0.01 0.11 -0.04 1.41 1.50 1gioA5 ILE 57 H 0.03 0.33 -0.99 -0.55 8.25 7.08 1gioA5 ILE 57 HA 0.06 0.19 0.63 -0.75 4.18 4.30 1gioA5 ILE 57 HB -0.02 0.13 -0.00 -0.04 1.89 1.95 1gioA5 ILE 57 HG12 0.19 -0.10 0.07 -0.04 1.49 1.60 1gioA5 ILE 57 HG13 0.12 0.23 0.11 -0.04 1.21 1.63 1gioA5 ILE 57 HG23 -0.01 -0.03 -0.16 -0.04 0.93 0.69 1gioA5 ILE 57 HD13 -0.20 -0.02 -0.03 -0.04 0.88 0.59 1gioA5 CYS 58 H -0.02 0.46 -0.18 -0.55 8.50 8.21 1gioA5 CYS 58 HA -0.02 0.09 0.36 -0.75 4.58 4.25 1gioA5 CYS 58 HB2 -0.07 0.32 -0.05 -0.04 2.97 3.13 1gioA5 CYS 58 HB3 -0.05 -0.10 -0.07 -0.04 2.97 2.71 1gioA5 GLU 59 H 0.00 0.18 -1.08 -0.55 8.60 7.16 1gioA5 GLU 59 HA -0.01 0.20 0.66 -0.75 4.29 4.39 1gioA5 GLU 59 HB2 0.01 0.17 0.02 -0.04 2.09 2.25 1gioA5 GLU 59 HB3 0.01 -0.33 0.05 -0.04 1.99 1.67 1gioA5 GLU 59 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1gioA5 GLU 59 HG3 0.00 -0.09 -0.16 -0.04 2.34 2.06 1gioA5 ASP 60 H 0.01 0.10 -0.16 -0.55 8.40 7.80 1gioA5 ASP 60 HA 0.01 0.08 0.20 -0.75 4.63 4.16 1gioA5 ASP 60 HB2 0.00 0.08 0.10 -0.04 2.71 2.86 1gioA5 ASP 60 HB3 0.01 -0.01 -0.10 -0.04 2.70 2.55 1gioA5 ARG 61 H 0.01 0.08 -0.21 -0.55 8.46 7.78 1gioA5 ARG 61 HA 0.01 0.24 0.57 -0.75 4.34 4.40 1gioA5 ARG 61 HB2 0.01 -0.06 0.02 -0.04 1.90 1.83 1gioA5 ARG 61 HB3 0.01 0.07 -0.15 -0.04 1.80 1.68 1gioA5 ARG 61 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 1gioA5 ARG 61 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1gioA5 ARG 61 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 1gioA5 ARG 61 HD3 0.01 -0.02 -0.26 -0.04 3.22 2.90 1gioA5 ASN 62 H 0.01 -0.09 0.03 -0.55 8.53 7.94 1gioA5 ASN 62 HA 0.02 0.19 0.66 -0.75 4.76 4.88 1gioA5 ASN 62 HB2 0.02 -0.07 0.09 -0.04 2.88 2.88 1gioA5 ASN 62 HB3 0.02 0.17 0.14 -0.04 2.79 3.08 1gioA5 ASN 62 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1gioA5 ASN 62 HD22 0.01 -0.04 0.06 -0.04 7.74 7.72 1gioA5 GLY 63 H 0.02 -0.18 -0.74 -0.55 8.43 6.99 1gioA5 GLY 63 HA2 0.04 -0.10 0.33 -0.51 4.01 3.77 1gioA5 GLY 63 HA3 0.02 0.06 0.36 -0.51 4.01 3.94 1gioA5 GLN 64 H 0.02 0.17 0.08 -0.55 8.47 8.19 1gioA5 GLN 64 HA 0.03 0.16 0.39 -0.75 4.36 4.19 1gioA5 GLN 64 HB2 0.03 0.13 -0.19 -0.04 2.15 2.08 1gioA5 GLN 64 HB3 0.06 -0.03 -0.09 -0.04 2.02 1.92 1gioA5 GLN 64 HG2 0.03 -0.07 0.15 -0.04 2.40 2.48 1gioA5 GLN 64 HG3 0.03 0.23 0.23 -0.04 2.39 2.84 1gioA5 GLN 64 HE21 0.04 -0.02 0.04 -0.04 6.97 7.00 1gioA5 GLN 64 HE22 0.05 -0.06 0.01 -0.04 7.69 7.64 1gioA5 PRO 65 HA 0.05 0.20 0.77 -0.51 4.44 4.95 1gioA5 PRO 65 HB2 0.03 -0.10 -0.02 -0.04 2.28 2.15 1gioA5 PRO 65 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1gioA5 PRO 65 HG2 0.03 -0.02 0.16 -0.04 2.03 2.17 1gioA5 PRO 65 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1gioA5 PRO 65 HD2 0.04 0.10 0.28 -0.04 3.68 4.05 1gioA5 PRO 65 HD3 0.03 0.31 0.20 -0.04 3.65 4.15 1gioA5 TYR 66 H 0.14 0.49 0.07 -0.55 8.29 8.44 1gioA5 TYR 66 HA 0.03 0.19 0.85 -0.75 4.56 4.88 1gioA5 TYR 66 HB2 0.01 0.05 -0.12 -0.04 3.06 2.97 1gioA5 TYR 66 HB3 0.01 -0.09 -0.24 -0.04 2.98 2.61 1gioA5 TYR 66 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 1gioA5 TYR 66 HE2 0.08 0.01 -0.02 -0.04 6.85 6.88 1gioA5 ARG 67 H -0.48 0.21 0.08 -0.55 8.46 7.72 1gioA5 ARG 67 HA -0.19 0.08 0.26 -0.75 4.34 3.74 1gioA5 ARG 67 HB2 -0.28 -0.02 0.05 -0.04 1.90 1.61 1gioA5 ARG 67 HB3 -0.19 0.06 0.16 -0.04 1.80 1.79 1gioA5 ARG 67 HG2 -1.48 -0.05 0.01 -0.04 1.67 0.11 1gioA5 ARG 67 HG3 -0.43 0.02 0.02 -0.04 1.67 1.24 1gioA5 ARG 67 HD2 -0.30 0.00 0.08 -0.04 3.22 2.96 1gioA5 ARG 67 HD3 -0.29 0.03 0.03 -0.04 3.22 2.94 1gioA5 GLY 68 H -0.04 0.10 -0.42 -0.55 8.43 7.52 1gioA5 GLY 68 HA2 -0.01 0.04 0.20 -0.51 4.01 3.73 1gioA5 GLY 68 HA3 -0.03 0.03 0.28 -0.51 4.01 3.79 1gioA5 ASP 69 H -0.00 0.22 -0.16 -0.55 8.40 7.92 1gioA5 ASP 69 HA -0.00 0.10 0.72 -0.75 4.63 4.69 1gioA5 ASP 69 HB2 -0.00 -0.03 -0.00 -0.04 2.71 2.64 1gioA5 ASP 69 HB3 0.00 -0.06 -0.03 -0.04 2.70 2.57 1gioA5 LEU 70 H 0.03 0.20 0.16 -0.55 8.37 8.21 1gioA5 LEU 70 HA 0.03 0.04 0.73 -0.75 4.35 4.40 1gioA5 LEU 70 HB2 0.20 -0.02 -0.12 -0.04 1.64 1.66 1gioA5 LEU 70 HB3 0.06 -0.05 -0.08 -0.04 1.64 1.53 1gioA5 LEU 70 HG 0.14 -0.03 -0.11 -0.04 1.64 1.60 1gioA5 LEU 70 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1gioA5 LEU 70 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 1gioA5 ARG 71 H 0.01 0.39 0.18 -0.55 8.46 8.49 1gioA5 ARG 71 HA 0.05 0.09 0.97 -0.75 4.34 4.70 1gioA5 ARG 71 HB2 -0.02 0.02 0.07 -0.04 1.90 1.92 1gioA5 ARG 71 HB3 0.00 0.06 -0.03 -0.04 1.80 1.79 1gioA5 ARG 71 HG2 -0.01 -0.11 -0.23 -0.04 1.67 1.28 1gioA5 ARG 71 HG3 -0.01 -0.00 -0.23 -0.04 1.67 1.38 1gioA5 ARG 71 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 1gioA5 ARG 71 HD3 0.02 0.11 -0.05 -0.04 3.22 3.25 1gioA5 ILE 72 H 0.03 0.47 0.14 -0.55 8.25 8.34 1gioA5 ILE 72 HA -0.21 0.13 1.14 -0.75 4.18 4.49 1gioA5 ILE 72 HB -0.34 -0.16 -0.01 -0.04 1.89 1.35 1gioA5 ILE 72 HG12 -0.62 0.15 -0.08 -0.04 1.49 0.91 1gioA5 ILE 72 HG13 -0.33 -0.09 -0.10 -0.04 1.21 0.65 1gioA5 ILE 72 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1gioA5 ILE 72 HD13 -0.07 0.07 -0.16 -0.04 0.88 0.67 1gioA5 SER 73 H -0.11 0.49 0.21 -0.55 8.46 8.50 1gioA5 SER 73 HA 0.05 -0.01 0.29 -0.75 4.49 4.07 1gioA5 SER 73 HB2 0.31 -0.01 0.07 -0.04 3.95 4.28 1gioA5 SER 73 HB3 0.14 -0.05 0.09 -0.04 3.93 4.06 1gioA5 LYS 74 H 0.08 0.19 0.22 -0.55 8.42 8.36 1gioA5 LYS 74 HA 0.02 0.18 0.63 -0.75 4.32 4.39 1gioA5 LYS 74 HB2 0.02 0.15 0.05 -0.04 1.87 2.04 1gioA5 LYS 74 HB3 0.01 -0.12 0.24 -0.04 1.79 1.88 1gioA5 LYS 74 HG2 -0.01 -0.09 -0.18 -0.04 1.46 1.13 1gioA5 LYS 74 HG3 0.01 0.04 0.04 -0.04 1.46 1.50 1gioA5 LYS 74 HD2 0.01 0.09 0.08 -0.04 1.69 1.83 1gioA5 LYS 74 HD3 0.00 -0.05 0.06 -0.04 1.68 1.64 1gioA5 LYS 74 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1gioA5 LYS 74 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 1gioA5 SER 75 H -0.02 0.07 0.12 -0.55 8.46 8.09 1gioA5 SER 75 HA -0.09 0.09 0.42 -0.75 4.49 4.16 1gioA5 SER 75 HB2 -0.48 -0.03 -0.05 -0.04 3.95 3.35 1gioA5 SER 75 HB3 -0.27 0.05 0.00 -0.04 3.93 3.67 1gioA5 GLU 76 H -0.11 0.11 0.09 -0.55 8.60 8.15 1gioA5 GLU 76 HA 0.03 0.08 0.25 -0.75 4.29 3.89 1gioA5 GLU 76 HB2 -0.04 -0.04 0.02 -0.04 2.09 2.00 1gioA5 GLU 76 HB3 0.02 0.04 -0.32 -0.04 1.99 1.68 1gioA5 GLU 76 HG2 0.01 0.05 -0.07 -0.04 2.34 2.29 1gioA5 GLU 76 HG3 0.03 -0.08 -0.07 -0.04 2.34 2.18 1gioA5 PHE 77 H 0.26 0.43 0.16 -0.55 8.34 8.64 1gioA5 PHE 77 HA 0.06 0.11 0.83 -0.75 4.62 4.87 1gioA5 PHE 77 HB2 0.07 0.01 0.05 -0.04 3.15 3.24 1gioA5 PHE 77 HB3 0.08 0.09 -0.04 -0.04 3.06 3.15 1gioA5 PHE 77 HD2 0.08 0.06 -0.06 -0.04 7.28 7.32 1gioA5 PHE 77 HE2 0.06 -0.03 -0.12 -0.04 7.38 7.25 1gioA5 PHE 77 HZ 0.05 0.11 -0.44 -0.04 7.32 7.00 1gioA5 GLN 78 H 0.23 0.43 0.21 -0.55 8.47 8.78 1gioA5 GLN 78 HA 0.13 0.11 0.86 -0.75 4.36 4.71 1gioA5 GLN 78 HB2 0.11 -0.01 0.07 -0.04 2.15 2.28 1gioA5 GLN 78 HB3 0.24 -0.08 0.09 -0.04 2.02 2.24 1gioA5 GLN 78 HG2 0.06 -0.01 -0.06 -0.04 2.40 2.36 1gioA5 GLN 78 HG3 0.04 -0.03 -0.07 -0.04 2.39 2.30 1gioA5 GLN 78 HE21 0.05 -0.05 -0.28 -0.04 6.97 6.65 1gioA5 GLN 78 HE22 0.06 -0.04 -0.28 -0.04 7.69 7.39 1gioA5 ILE 79 H 0.13 0.51 0.42 -0.55 8.25 8.76 1gioA5 ILE 79 HA 0.01 0.16 1.02 -0.75 4.18 4.62 1gioA5 ILE 79 HB 0.04 0.10 -0.00 -0.04 1.89 1.99 1gioA5 ILE 79 HG12 0.09 -0.11 0.06 -0.04 1.49 1.49 1gioA5 ILE 79 HG13 0.12 0.01 -0.06 -0.04 1.21 1.24 1gioA5 ILE 79 HG23 0.12 0.00 -0.16 -0.04 0.93 0.85 1gioA5 ILE 79 HD13 0.13 0.01 -0.03 -0.04 0.88 0.95 1gioA5 THR 80 H -0.01 0.39 0.05 -0.55 8.28 8.16 1gioA5 THR 80 HA 0.07 0.12 0.94 -0.75 4.39 4.77 1gioA5 THR 80 HB 0.34 -0.02 0.05 -0.04 4.32 4.65 1gioA5 THR 80 HG23 0.08 -0.03 -0.27 -0.04 1.22 0.96 1gioA5 ILE 81 H 0.00 0.47 0.04 -0.55 8.25 8.22 1gioA5 ILE 81 HA -0.10 0.12 0.76 -0.75 4.18 4.21 1gioA5 ILE 81 HB 0.01 0.07 0.23 -0.04 1.89 2.16 1gioA5 ILE 81 HG12 0.05 -0.04 -0.10 -0.04 1.49 1.35 1gioA5 ILE 81 HG13 0.04 0.04 0.06 -0.04 1.21 1.31 1gioA5 ILE 81 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.67 1gioA5 ILE 81 HD13 0.07 0.00 -0.03 -0.04 0.88 0.89 1gioA5 CYS 82 H -0.29 0.58 0.34 -0.55 8.50 8.58 1gioA5 CYS 82 HA -0.05 0.05 0.75 -0.75 4.58 4.58 1gioA5 CYS 82 HB2 -0.45 0.11 0.19 -0.04 2.97 2.79 1gioA5 CYS 82 HB3 -0.37 -0.06 -0.05 -0.04 2.97 2.44 1gioA5 LYS 83 H 0.09 0.58 0.09 -0.55 8.42 8.62 1gioA5 LYS 83 HA 0.07 -0.03 1.01 -0.75 4.32 4.61 1gioA5 LYS 83 HB2 0.03 0.02 -0.01 -0.04 1.87 1.86 1gioA5 LYS 83 HB3 0.03 0.12 0.21 -0.04 1.79 2.10 1gioA5 LYS 83 HG2 -0.02 0.07 -0.27 -0.04 1.46 1.20 1gioA5 LYS 83 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1gioA5 LYS 83 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1gioA5 LYS 83 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1gioA5 LYS 83 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1gioA5 LYS 83 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1gioA5 HIS 84 H 0.13 -0.07 0.14 -0.55 8.41 8.06 1gioA5 HIS 84 HA -0.44 -0.04 0.52 -0.75 4.63 3.91 1gioA5 HIS 84 HB2 -0.38 0.09 0.03 -0.04 3.26 2.96 1gioA5 HIS 84 HB3 -0.12 -0.19 0.11 -0.04 3.20 2.95 1gioA5 HIS 84 HD2 -0.10 -0.17 -0.28 -0.04 6.97 6.37 1gioA5 HIS 84 HE1 -0.22 -0.03 -0.11 -0.04 7.75 7.34 1gioA5 LYS 85 H -0.32 0.21 0.22 -0.55 8.42 7.97 1gioA5 LYS 85 HA -0.21 0.02 0.35 -0.75 4.32 3.72 1gioA5 LYS 85 HB2 -0.25 0.10 0.10 -0.04 1.87 1.78 1gioA5 LYS 85 HB3 -0.19 0.13 0.00 -0.04 1.79 1.69 1gioA5 LYS 85 HG2 -0.10 -0.07 -0.10 -0.04 1.46 1.14 1gioA5 LYS 85 HG3 -0.10 0.00 -0.10 -0.04 1.46 1.23 1gioA5 LYS 85 HD2 -0.09 0.02 0.04 -0.04 1.69 1.61 1gioA5 LYS 85 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.57 1gioA5 LYS 85 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.87 1gioA5 LYS 85 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1gioA5 GLY 86 H -0.17 0.08 0.14 -0.55 8.43 7.93 1gioA5 GLY 86 HA2 -0.19 0.06 0.55 -0.51 4.01 3.92 1gioA5 GLY 86 HA3 -0.12 0.03 0.32 -0.51 4.01 3.73 1gioA5 GLY 87 H -0.10 0.03 0.18 -0.55 8.43 8.00 1gioA5 GLY 87 HA2 -0.05 0.01 0.29 -0.51 4.01 3.76 1gioA5 GLY 87 HA3 -0.07 0.19 0.82 -0.51 4.01 4.44 1gioA5 SER 88 H -0.07 -0.09 0.11 -0.55 8.46 7.86 1gioA5 SER 88 HA 0.16 0.14 0.51 -0.75 4.49 4.54 1gioA5 SER 88 HB2 -0.13 0.17 0.00 -0.04 3.95 3.95 1gioA5 SER 88 HB3 -0.00 -0.07 0.17 -0.04 3.93 3.98 1gioA5 SER 89 H 0.06 0.29 -0.05 -0.55 8.46 8.21 1gioA5 SER 89 HA 0.02 0.11 0.55 -0.75 4.49 4.41 1gioA5 SER 89 HB2 0.01 -0.01 0.07 -0.04 3.95 3.97 1gioA5 SER 89 HB3 0.01 0.01 0.04 -0.04 3.93 3.94 1gioA5 ARG 90 H 0.01 0.16 0.10 -0.55 8.46 8.18 1gioA5 ARG 90 HA 0.01 0.21 0.69 -0.75 4.34 4.50 1gioA5 ARG 90 HB2 0.01 0.12 0.08 -0.04 1.90 2.07 1gioA5 ARG 90 HB3 0.01 -0.07 -0.04 -0.04 1.80 1.66 1gioA5 ARG 90 HG2 0.01 -0.12 0.02 -0.04 1.67 1.53 1gioA5 ARG 90 HG3 0.01 0.13 -0.23 -0.04 1.67 1.54 1gioA5 ARG 90 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1gioA5 ARG 90 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1gioA5 PRO 91 HA 0.03 0.02 0.30 -0.51 4.44 4.28 1gioA5 PRO 91 HB2 0.09 0.01 0.05 -0.04 2.28 2.38 1gioA5 PRO 91 HB3 0.22 -0.04 0.12 -0.04 2.02 2.29 1gioA5 PRO 91 HG2 0.05 0.04 0.13 -0.04 2.03 2.21 1gioA5 PRO 91 HG3 0.07 0.13 0.10 -0.04 2.03 2.29 1gioA5 PRO 91 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 1gioA5 PRO 91 HD3 0.01 0.25 0.15 -0.04 3.65 4.02 1gioA5 PRO 92 HA 0.22 0.01 0.36 -0.51 4.44 4.52 1gioA5 PRO 92 HB2 0.04 0.00 -0.06 -0.04 2.28 2.22 1gioA5 PRO 92 HB3 0.15 0.01 0.07 -0.04 2.02 2.21 1gioA5 PRO 92 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 1gioA5 PRO 92 HG3 0.04 0.00 0.09 -0.04 2.03 2.12 1gioA5 PRO 92 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1gioA5 PRO 92 HD3 0.05 0.08 0.24 -0.04 3.65 3.98 1gioA5 CYS 93 H -0.46 0.20 0.19 -0.55 8.50 7.88 1gioA5 CYS 93 HA -0.18 0.21 0.92 -0.75 4.58 4.78 1gioA5 CYS 93 HB2 -0.40 -0.02 0.05 -0.04 2.97 2.55 1gioA5 CYS 93 HB3 -0.42 0.03 -0.09 -0.04 2.97 2.44 1gioA5 ARG 94 H -0.20 0.27 0.15 -0.55 8.46 8.13 1gioA5 ARG 94 HA -0.29 0.11 0.84 -0.75 4.34 4.25 1gioA5 ARG 94 HB2 -0.10 0.04 0.02 -0.04 1.90 1.82 1gioA5 ARG 94 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.71 1gioA5 ARG 94 HG2 -0.11 0.07 -0.07 -0.04 1.67 1.52 1gioA5 ARG 94 HG3 -0.05 0.01 -0.04 -0.04 1.67 1.55 1gioA5 ARG 94 HD2 -0.24 0.01 -0.51 -0.04 3.22 2.44 1gioA5 ARG 94 HD3 -0.05 0.04 -0.15 -0.04 3.22 3.02 1gioA5 TYR 95 H 0.12 0.10 0.17 -0.55 8.29 8.13 1gioA5 TYR 95 HA 0.02 0.11 0.61 -0.75 4.56 4.55 1gioA5 TYR 95 HB2 -0.00 -0.00 0.10 -0.04 3.06 3.12 1gioA5 TYR 95 HB3 -0.02 -0.02 -0.17 -0.04 2.98 2.73 1gioA5 TYR 95 HD2 -0.05 -0.06 -0.27 -0.04 7.15 6.73 1gioA5 TYR 95 HE2 0.02 0.01 -0.13 -0.04 6.85 6.71 1gioA5 GLY 96 H 0.09 0.49 0.12 -0.55 8.43 8.58 1gioA5 GLY 96 HA2 0.04 0.13 0.86 -0.51 4.01 4.52 1gioA5 GLY 96 HA3 0.02 0.10 0.46 -0.51 4.01 4.08 1gioA5 ALA 97 H 0.08 0.18 -0.22 -0.55 8.40 7.90 1gioA5 ALA 97 HA 0.03 0.27 0.69 -0.75 4.34 4.58 1gioA5 ALA 97 HB3 0.07 -0.06 -0.07 -0.04 1.41 1.31 1gioA5 THR 98 H 0.02 0.70 0.29 -0.55 8.28 8.74 1gioA5 THR 98 HA 0.02 0.10 0.92 -0.75 4.39 4.68 1gioA5 THR 98 HB 0.02 0.02 0.15 -0.04 4.32 4.47 1gioA5 THR 98 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 1gioA5 GLU 99 H 0.02 0.17 0.13 -0.55 8.60 8.38 1gioA5 GLU 99 HA 0.05 0.14 1.07 -0.75 4.29 4.79 1gioA5 GLU 99 HB2 0.06 0.12 0.05 -0.04 2.09 2.28 1gioA5 GLU 99 HB3 0.06 -0.13 0.09 -0.04 1.99 1.97 1gioA5 GLU 99 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1gioA5 GLU 99 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1gioA5 ASP 100 H 0.07 0.76 0.44 -0.55 8.40 9.13 1gioA5 ASP 100 HA 0.04 0.08 0.49 -0.75 4.63 4.49 1gioA5 ASP 100 HB2 0.05 0.07 -0.14 -0.04 2.71 2.65 1gioA5 ASP 100 HB3 0.07 0.01 -0.07 -0.04 2.70 2.67 1gioA5 SER 101 H 0.05 0.24 0.12 -0.55 8.46 8.33 1gioA5 SER 101 HA 0.09 0.19 1.09 -0.75 4.49 5.11 1gioA5 SER 101 HB2 0.05 -0.03 -0.03 -0.04 3.95 3.90 1gioA5 SER 101 HB3 0.04 -0.01 0.12 -0.04 3.93 4.03 1gioA5 ARG 102 H 0.11 0.63 0.25 -0.55 8.46 8.91 1gioA5 ARG 102 HA 0.07 0.05 0.56 -0.75 4.34 4.27 1gioA5 ARG 102 HB2 0.13 0.00 0.12 -0.04 1.90 2.10 1gioA5 ARG 102 HB3 0.09 0.06 -0.09 -0.04 1.80 1.82 1gioA5 ARG 102 HG2 0.11 -0.13 -0.28 -0.04 1.67 1.32 1gioA5 ARG 102 HG3 0.12 0.09 -0.33 -0.04 1.67 1.51 1gioA5 ARG 102 HD2 0.22 0.09 -0.07 -0.04 3.22 3.41 1gioA5 ARG 102 HD3 0.11 -0.04 -0.09 -0.04 3.22 3.15 1gioA5 VAL 103 H 0.07 0.14 0.13 -0.55 8.24 8.03 1gioA5 VAL 103 HA 0.09 0.05 0.64 -0.75 4.13 4.16 1gioA5 VAL 103 HB -0.11 0.11 -0.06 -0.04 2.12 2.01 1gioA5 VAL 103 HG13 0.02 0.02 -0.28 -0.04 0.97 0.70 1gioA5 VAL 103 HG23 0.09 -0.01 0.02 -0.04 0.95 1.01 1gioA5 ILE 104 H 0.02 0.11 0.21 -0.55 8.25 8.04 1gioA5 ILE 104 HA -0.25 0.22 0.68 -0.75 4.18 4.07 1gioA5 ILE 104 HB 0.05 0.07 0.01 -0.04 1.89 1.98 1gioA5 ILE 104 HG12 0.18 -0.01 0.11 -0.04 1.49 1.73 1gioA5 ILE 104 HG13 -0.04 -0.07 -0.22 -0.04 1.21 0.84 1gioA5 ILE 104 HG23 0.21 0.04 -0.09 -0.04 0.93 1.05 1gioA5 ILE 104 HD13 -0.33 0.01 -0.10 -0.04 0.88 0.42 1gioA5 VAL 105 H -0.49 0.40 0.20 -0.55 8.24 7.80 1gioA5 VAL 105 HA -0.28 0.25 0.88 -0.75 4.13 4.23 1gioA5 VAL 105 HB -0.42 0.03 0.04 -0.04 2.12 1.72 1gioA5 VAL 105 HG13 -0.37 0.02 -0.08 -0.04 0.97 0.50 1gioA5 VAL 105 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.63 1gioA5 VAL 106 H -0.14 0.74 0.32 -0.55 8.24 8.61 1gioA5 VAL 106 HA -0.26 -0.07 0.63 -0.75 4.13 3.68 1gioA5 VAL 106 HB 0.03 0.03 0.24 -0.04 2.12 2.37 1gioA5 VAL 106 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1gioA5 VAL 106 HG23 -0.19 0.04 -0.23 -0.04 0.95 0.53 1gioA5 GLY 107 H -0.07 0.74 0.32 -0.55 8.43 8.87 1gioA5 GLY 107 HA2 -0.00 0.02 0.92 -0.51 4.01 4.44 1gioA5 GLY 107 HA3 0.07 0.03 0.33 -0.51 4.01 3.93 1gioA5 CYS 108 H -0.02 0.30 0.24 -0.55 8.50 8.48 1gioA5 CYS 108 HA -0.09 0.07 0.88 -0.75 4.58 4.69 1gioA5 CYS 108 HB2 -0.04 0.04 -0.09 -0.04 2.97 2.84 1gioA5 CYS 108 HB3 -0.08 -0.05 -0.19 -0.04 2.97 2.61 1gioA5 GLU 109 H -0.07 0.68 0.37 -0.55 8.60 9.03 1gioA5 GLU 109 HA -0.03 0.16 0.77 -0.75 4.29 4.43 1gioA5 GLU 109 HB2 -0.03 0.02 0.13 -0.04 2.09 2.17 1gioA5 GLU 109 HB3 -0.02 0.02 0.06 -0.04 1.99 2.02 1gioA5 GLU 109 HG2 -0.00 -0.08 -0.19 -0.04 2.34 2.02 1gioA5 GLU 109 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 1gioA5 ASN 110 H -0.03 0.23 0.08 -0.55 8.53 8.26 1gioA5 ASN 110 HA -0.03 0.05 0.37 -0.75 4.76 4.40 1gioA5 ASN 110 HB2 -0.07 0.13 0.23 -0.04 2.88 3.13 1gioA5 ASN 110 HB3 -0.05 0.02 0.08 -0.04 2.79 2.79 1gioA5 ASN 110 HD21 -0.04 0.13 -0.14 -0.04 7.03 6.94 1gioA5 ASN 110 HD22 -0.01 -0.01 -0.09 -0.04 7.74 7.58 1gioA5 GLY 111 H -0.07 0.00 -0.77 -0.55 8.43 7.05 1gioA5 GLY 111 HA2 -0.06 0.02 0.19 -0.51 4.01 3.65 1gioA5 GLY 111 HA3 -0.06 0.20 0.81 -0.51 4.01 4.46 1gioA5 LEU 112 H -0.12 0.26 0.08 -0.55 8.37 8.04 1gioA5 LEU 112 HA -0.24 0.25 0.82 -0.75 4.35 4.43 1gioA5 LEU 112 HB2 -0.24 0.01 -0.12 -0.04 1.64 1.25 1gioA5 LEU 112 HB3 -0.21 0.04 0.06 -0.04 1.64 1.49 1gioA5 LEU 112 HG -0.93 0.11 0.04 -0.04 1.64 0.82 1gioA5 LEU 112 HD13 -0.66 -0.03 -0.02 -0.04 0.93 0.18 1gioA5 LEU 112 HD23 -0.28 -0.03 -0.21 -0.04 0.89 0.33 1gioA5 PRO 113 HA -0.21 0.01 0.34 -0.51 4.44 4.07 1gioA5 PRO 113 HB2 -0.69 0.03 -0.09 -0.04 2.28 1.49 1gioA5 PRO 113 HB3 -0.25 0.03 -0.08 -0.04 2.02 1.68 1gioA5 PRO 113 HG2 -0.02 -0.01 -0.15 -0.04 2.03 1.81 1gioA5 PRO 113 HG3 -0.11 0.10 0.06 -0.04 2.03 2.04 1gioA5 PRO 113 HD2 -0.34 0.06 0.18 -0.04 3.68 3.54 1gioA5 PRO 113 HD3 -0.25 0.19 0.26 -0.04 3.65 3.81 1gioA5 VAL 114 H -0.17 0.35 0.39 -0.55 8.24 8.26 1gioA5 VAL 114 HA -0.12 0.19 0.98 -0.75 4.13 4.42 1gioA5 VAL 114 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 1gioA5 VAL 114 HG13 0.09 0.00 -0.04 -0.04 0.97 0.97 1gioA5 VAL 114 HG23 -0.05 0.03 -0.09 -0.04 0.95 0.80 1gioA5 HIS 115 H 0.04 0.34 0.29 -0.55 8.41 8.53 1gioA5 HIS 115 HA 0.11 0.18 0.70 -0.75 4.63 4.86 1gioA5 HIS 115 HB2 0.03 0.03 0.03 -0.04 3.26 3.31 1gioA5 HIS 115 HB3 -0.00 -0.06 0.12 -0.04 3.20 3.22 1gioA5 HIS 115 HD2 -0.00 -0.09 -0.17 -0.04 6.97 6.66 1gioA5 HIS 115 HE1 0.07 0.01 0.00 -0.04 7.75 7.80 1gioA5 PHE 116 H -0.08 0.24 0.21 -0.55 8.34 8.15 1gioA5 PHE 116 HA -0.27 0.08 1.02 -0.75 4.62 4.69 1gioA5 PHE 116 HB2 -0.52 0.04 0.02 -0.04 3.15 2.64 1gioA5 PHE 116 HB3 -0.28 -0.00 0.11 -0.04 3.06 2.84 1gioA5 PHE 116 HD2 -0.01 -0.08 -0.12 -0.04 7.28 7.03 1gioA5 PHE 116 HE2 -0.03 -0.07 -0.10 -0.04 7.38 7.14 1gioA5 PHE 116 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.17 1gioA5 ASP 117 H -0.76 0.43 0.26 -0.55 8.40 7.79 1gioA5 ASP 117 HA -0.28 0.08 0.81 -0.75 4.63 4.49 1gioA5 ASP 117 HB2 -0.29 0.04 0.01 -0.04 2.71 2.42 1gioA5 ASP 117 HB3 -0.10 -0.15 0.00 -0.04 2.70 2.41 1gioA5 GLU 118 H -0.07 0.10 0.17 -0.55 8.60 8.26 1gioA5 GLU 118 HA -0.02 0.22 0.67 -0.75 4.29 4.40 1gioA5 GLU 118 HB2 0.09 -0.03 -0.01 -0.04 2.09 2.11 1gioA5 GLU 118 HB3 0.13 0.03 0.07 -0.04 1.99 2.19 1gioA5 GLU 118 HG2 0.48 0.01 -0.14 -0.04 2.34 2.66 1gioA5 GLU 118 HG3 0.25 0.07 -0.17 -0.04 2.34 2.45 1gioA5 SER 119 H 0.00 -0.10 -0.06 -0.55 8.46 7.76 1gioA5 SER 119 HA 0.06 0.19 0.51 -0.75 4.49 4.49 1gioA5 SER 119 HB2 0.08 -0.16 0.16 -0.04 3.95 3.99 1gioA5 SER 119 HB3 0.06 0.06 -0.01 -0.04 3.93 4.00 1gioA5 PHE 120 H 0.14 -0.03 -0.00 -0.55 8.34 7.90 1gioA5 PHE 120 HA -0.07 -0.09 0.32 -0.75 4.62 4.02 1gioA5 PHE 120 HB2 -0.13 -0.09 -0.23 -0.04 3.15 2.65 1gioA5 PHE 120 HB3 -0.05 0.19 -0.01 -0.04 3.06 3.15 1gioA5 PHE 120 HD2 -0.19 -0.05 -0.07 -0.04 7.28 6.93 1gioA5 PHE 120 HE2 -0.22 -0.05 -0.08 -0.04 7.38 6.99 1gioA5 PHE 120 HZ -0.10 -0.02 -0.10 -0.04 7.32 7.06 1gioA5 ILE 121 H -0.12 0.00 0.05 -0.55 8.25 7.63 1gioA5 ILE 121 HA -0.11 0.11 0.32 -0.75 4.18 3.74 1gioA5 ILE 121 HB -0.03 -0.06 0.02 -0.04 1.89 1.79 1gioA5 ILE 121 HG12 -0.07 0.06 -0.25 -0.04 1.49 1.19 1gioA5 ILE 121 HG13 -0.05 0.05 0.02 -0.04 1.21 1.19 1gioA5 ILE 121 HG23 -0.04 -0.02 0.02 -0.04 0.93 0.85 1gioA5 ILE 121 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1gioA5 THR 122 H -0.13 0.16 0.22 -0.55 8.28 7.99 1gioA5 THR 122 HA -0.24 0.16 0.85 -0.75 4.39 4.40 1gioA5 THR 122 HB -0.10 0.08 0.10 -0.04 4.32 4.36 1gioA5 THR 122 HG23 -0.13 0.03 -0.04 -0.04 1.22 1.04 1gioA5 PRO 123 HA -0.05 0.11 0.65 -0.51 4.44 4.64 1gioA5 PRO 123 HB2 -0.38 -0.13 -0.03 -0.04 2.28 1.70 1gioA5 PRO 123 HB3 -0.11 0.05 0.07 -0.04 2.02 1.99 1gioA5 PRO 123 HG2 -0.22 0.04 -0.03 -0.04 2.03 1.77 1gioA5 PRO 123 HG3 -0.19 0.06 0.03 -0.04 2.03 1.89 1gioA5 PRO 123 HD2 -0.13 0.14 0.22 -0.04 3.68 3.86 1gioA5 PRO 123 HD3 -0.13 0.17 0.09 -0.04 3.65 3.73 1gioA5 ARG 124 H 0.04 0.08 0.13 -0.55 8.46 8.16 1gioA5 ARG 124 HA -0.00 0.18 0.48 -0.75 4.34 4.25 1gioA5 ARG 124 HB2 0.10 -0.10 0.11 -0.04 1.90 1.98 1gioA5 ARG 124 HB3 0.04 0.05 -0.02 -0.04 1.80 1.83 1gioA5 ARG 124 HG2 0.03 -0.03 0.07 -0.04 1.67 1.71 1gioA5 ARG 124 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 1gioA5 ARG 124 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1gioA5 ARG 124 HD3 0.00 0.06 -0.06 -0.04 3.22 3.19 1gioA5 HIS 125 H 0.20 0.01 -0.05 -0.55 8.41 8.03 1gioA5 HIS 125 HA -0.00 0.19 0.34 -0.75 4.63 4.41 1gioA5 HIS 125 HB2 -0.00 0.05 0.04 -0.04 3.26 3.31 1gioA5 HIS 125 HB3 -0.00 -0.00 0.03 -0.04 3.20 3.18 1gioA5 HIS 125 HD2 -0.00 0.03 0.01 -0.04 6.97 6.95 1gioA5 HIS 125 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72