============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 2.434 -6.085 -12.357 -99.200 -91.000 PHE 17 1.000 -4.183 2.622 0.107 -99.200 -91.000 HIS 27 0.900 -5.412 -9.328 3.694 -99.200 -91.000 PHE 35 1.000 -3.774 -9.847 0.314 -99.200 -91.000 PHE 59 1.000 8.450 -0.971 -7.709 -99.200 -91.000 HIS 70 0.900 2.389 -5.472 9.677 -99.200 -91.000 TYR 87 0.840 2.554 -0.022 -11.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iu2A29 MET 1 HA -0.09 -0.00 0.16 -0.75 4.52 3.83 1iu2A29 MET 1 HB2 -0.04 -0.02 -0.04 -0.04 2.15 2.01 1iu2A29 MET 1 HB3 -0.20 -0.03 -0.18 -0.04 2.03 1.57 1iu2A29 MET 1 HG2 0.02 -0.11 -0.21 -0.04 2.63 2.29 1iu2A29 MET 1 HG3 -0.04 -0.00 -0.63 -0.04 2.56 1.85 1iu2A29 MET 1 HE3 -0.02 0.02 -0.18 -0.04 2.10 1.88 1iu2A29 GLU 2 H -0.15 0.43 0.28 -0.55 8.60 8.61 1iu2A29 GLU 2 HA -0.33 0.15 0.97 -0.75 4.29 4.32 1iu2A29 GLU 2 HB2 -0.10 0.05 0.14 -0.04 2.09 2.14 1iu2A29 GLU 2 HB3 -0.11 -0.00 -0.03 -0.04 1.99 1.81 1iu2A29 GLU 2 HG2 -0.10 -0.02 0.02 -0.04 2.34 2.20 1iu2A29 GLU 2 HG3 -0.13 0.18 -0.22 -0.04 2.34 2.13 1iu2A29 TYR 3 H -0.35 0.18 0.15 -0.55 8.29 7.71 1iu2A29 TYR 3 HA -0.28 0.36 0.93 -0.75 4.56 4.81 1iu2A29 TYR 3 HB2 -0.16 -0.00 0.07 -0.04 3.06 2.92 1iu2A29 TYR 3 HB3 -0.72 -0.05 -0.06 -0.04 2.98 2.11 1iu2A29 TYR 3 HD2 0.00 0.02 -0.16 -0.04 7.15 6.98 1iu2A29 TYR 3 HE2 0.03 0.01 -0.10 -0.04 6.85 6.74 1iu2A29 GLU 4 H -0.33 0.59 0.40 -0.55 8.60 8.71 1iu2A29 GLU 4 HA -0.13 0.14 0.94 -0.75 4.29 4.48 1iu2A29 GLU 4 HB2 -0.08 -0.02 0.05 -0.04 2.09 2.00 1iu2A29 GLU 4 HB3 -0.04 0.07 0.05 -0.04 1.99 2.02 1iu2A29 GLU 4 HG2 -0.09 -0.04 -0.80 -0.04 2.34 1.36 1iu2A29 GLU 4 HG3 -0.06 0.00 -0.15 -0.04 2.34 2.09 1iu2A29 GLU 5 H 0.09 0.17 0.17 -0.55 8.60 8.48 1iu2A29 GLU 5 HA 0.32 0.32 0.88 -0.75 4.29 5.06 1iu2A29 GLU 5 HB2 0.18 -0.05 -0.13 -0.04 2.09 2.04 1iu2A29 GLU 5 HB3 0.47 -0.01 -0.10 -0.04 1.99 2.31 1iu2A29 GLU 5 HG2 0.26 0.02 0.02 -0.04 2.34 2.60 1iu2A29 GLU 5 HG3 0.13 0.01 0.15 -0.04 2.34 2.59 1iu2A29 ILE 6 H 0.14 0.51 0.22 -0.55 8.25 8.57 1iu2A29 ILE 6 HA 0.06 0.16 0.85 -0.75 4.18 4.50 1iu2A29 ILE 6 HB 0.02 0.21 -0.21 -0.04 1.89 1.86 1iu2A29 ILE 6 HG12 0.04 0.05 -0.12 -0.04 1.49 1.43 1iu2A29 ILE 6 HG13 0.01 -0.12 -0.56 -0.04 1.21 0.50 1iu2A29 ILE 6 HG23 0.06 -0.04 0.06 -0.04 0.93 0.97 1iu2A29 ILE 6 HD13 0.11 0.03 -0.49 -0.04 0.88 0.48 1iu2A29 THR 7 H 0.06 0.21 0.05 -0.55 8.28 8.05 1iu2A29 THR 7 HA 0.07 0.17 0.31 -0.75 4.39 4.19 1iu2A29 THR 7 HB 0.04 0.03 0.01 -0.04 4.32 4.36 1iu2A29 THR 7 HG23 0.04 -0.01 -0.27 -0.04 1.22 0.94 1iu2A29 LEU 8 H 0.08 0.75 0.34 -0.55 8.37 8.99 1iu2A29 LEU 8 HA 0.07 0.19 0.94 -0.75 4.35 4.79 1iu2A29 LEU 8 HB2 0.17 0.08 -0.07 -0.04 1.64 1.78 1iu2A29 LEU 8 HB3 0.09 -0.03 0.02 -0.04 1.64 1.68 1iu2A29 LEU 8 HG 0.09 0.00 -0.31 -0.04 1.64 1.37 1iu2A29 LEU 8 HD13 0.10 0.11 -0.13 -0.04 0.93 0.97 1iu2A29 LEU 8 HD23 0.32 -0.03 -0.24 -0.04 0.89 0.89 1iu2A29 GLU 9 H 0.04 0.21 0.06 -0.55 8.60 8.37 1iu2A29 GLU 9 HA 0.02 0.08 -0.06 -0.75 4.29 3.57 1iu2A29 GLU 9 HB2 0.01 0.05 -0.12 -0.04 2.09 1.98 1iu2A29 GLU 9 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.92 1iu2A29 GLU 9 HG2 0.02 0.04 0.10 -0.04 2.34 2.46 1iu2A29 GLU 9 HG3 0.02 -0.06 0.21 -0.04 2.34 2.47 1iu2A29 ARG 10 H 0.00 1.16 0.18 -0.55 8.46 9.26 1iu2A29 ARG 10 HA -0.02 -0.11 -0.09 -0.75 4.34 3.36 1iu2A29 ARG 10 HB2 -0.01 0.05 0.06 -0.04 1.90 1.96 1iu2A29 ARG 10 HB3 -0.02 0.11 0.20 -0.04 1.80 2.05 1iu2A29 ARG 10 HG2 -0.05 -0.36 -0.20 -0.04 1.67 1.02 1iu2A29 ARG 10 HG3 -0.04 0.08 -0.02 -0.04 1.67 1.65 1iu2A29 ARG 10 HD2 -0.04 0.02 0.06 -0.04 3.22 3.22 1iu2A29 ARG 10 HD3 -0.03 0.25 0.01 -0.04 3.22 3.42 1iu2A29 GLY 11 H -0.01 0.21 0.53 -0.55 8.43 8.62 1iu2A29 GLY 11 HA2 -0.00 0.06 0.37 -0.51 4.01 3.94 1iu2A29 GLY 11 HA3 -0.00 -0.08 0.51 -0.51 4.01 3.92 1iu2A29 ASN 12 H -0.00 0.14 0.20 -0.55 8.53 8.32 1iu2A29 ASN 12 HA -0.01 0.14 0.41 -0.75 4.76 4.55 1iu2A29 ASN 12 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.95 1iu2A29 ASN 12 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 1iu2A29 ASN 12 HD21 -0.00 -0.01 0.07 -0.04 7.03 7.04 1iu2A29 ASN 12 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 1iu2A29 SER 13 H -0.01 -0.06 -0.50 -0.55 8.46 7.35 1iu2A29 SER 13 HA -0.01 0.22 0.79 -0.75 4.49 4.73 1iu2A29 SER 13 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.86 1iu2A29 SER 13 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 1iu2A29 GLY 14 H -0.02 0.24 -0.33 -0.55 8.43 7.77 1iu2A29 GLY 14 HA2 -0.04 0.20 0.19 -0.51 4.01 3.84 1iu2A29 GLY 14 HA3 -0.06 0.13 0.84 -0.51 4.01 4.41 1iu2A29 LEU 15 H -0.12 0.21 0.10 -0.55 8.37 8.01 1iu2A29 LEU 15 HA -0.05 0.13 0.38 -0.75 4.35 4.04 1iu2A29 LEU 15 HB2 -0.23 0.13 0.12 -0.04 1.64 1.62 1iu2A29 LEU 15 HB3 -0.48 -0.15 0.11 -0.04 1.64 1.08 1iu2A29 LEU 15 HG -0.01 -0.09 -0.09 -0.04 1.64 1.42 1iu2A29 LEU 15 HD13 -0.03 0.09 0.05 -0.04 0.93 0.99 1iu2A29 LEU 15 HD23 -0.31 0.00 0.01 -0.04 0.89 0.55 1iu2A29 GLY 16 H -0.19 0.09 0.06 -0.55 8.43 7.85 1iu2A29 GLY 16 HA2 -0.01 0.16 0.21 -0.51 4.01 3.86 1iu2A29 GLY 16 HA3 0.04 -0.14 0.94 -0.51 4.01 4.34 1iu2A29 PHE 17 H -0.30 0.09 0.15 -0.55 8.34 7.72 1iu2A29 PHE 17 HA -0.01 0.05 0.82 -0.75 4.62 4.73 1iu2A29 PHE 17 HB2 -0.01 0.03 -0.13 -0.04 3.15 3.00 1iu2A29 PHE 17 HB3 0.00 0.06 -0.32 -0.04 3.06 2.76 1iu2A29 PHE 17 HD2 0.00 -0.01 -0.48 -0.04 7.28 6.75 1iu2A29 PHE 17 HE2 0.02 0.04 -0.14 -0.04 7.38 7.26 1iu2A29 PHE 17 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 1iu2A29 SER 18 H 0.12 0.83 0.37 -0.55 8.46 9.23 1iu2A29 SER 18 HA -0.01 0.13 0.87 -0.75 4.49 4.72 1iu2A29 SER 18 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1iu2A29 SER 18 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.85 1iu2A29 ILE 19 H 0.02 0.21 0.22 -0.55 8.25 8.15 1iu2A29 ILE 19 HA -0.04 -0.00 1.04 -0.75 4.18 4.43 1iu2A29 ILE 19 HB 0.07 0.08 -0.28 -0.04 1.89 1.71 1iu2A29 ILE 19 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.41 1iu2A29 ILE 19 HG13 0.10 0.01 -0.18 -0.04 1.21 1.09 1iu2A29 ILE 19 HG23 0.34 -0.00 -0.30 -0.04 0.93 0.93 1iu2A29 ILE 19 HD13 0.04 0.01 0.04 -0.04 0.88 0.93 1iu2A29 ALA 20 H -0.30 0.92 0.37 -0.55 8.40 8.83 1iu2A29 ALA 20 HA -0.15 -0.02 0.91 -0.75 4.34 4.33 1iu2A29 ALA 20 HB3 -0.77 0.03 -0.00 -0.04 1.41 0.62 1iu2A29 GLY 21 H 0.04 -0.07 0.36 -0.55 8.43 8.21 1iu2A29 GLY 21 HA2 0.31 -0.17 0.56 -0.51 4.01 4.20 1iu2A29 GLY 21 HA3 0.44 0.27 1.04 -0.51 4.01 5.24 1iu2A29 GLY 22 H 0.14 -0.25 0.24 -0.55 8.43 8.01 1iu2A29 GLY 22 HA2 0.10 0.39 0.29 -0.51 4.01 4.29 1iu2A29 GLY 22 HA3 0.13 -0.31 0.31 -0.51 4.01 3.63 1iu2A29 THR 23 H 0.05 0.43 0.09 -0.55 8.28 8.31 1iu2A29 THR 23 HA 0.06 0.21 0.31 -0.75 4.39 4.21 1iu2A29 THR 23 HB 0.03 0.11 -0.09 -0.04 4.32 4.33 1iu2A29 THR 23 HG23 0.02 0.09 -0.45 -0.04 1.22 0.84 1iu2A29 ASP 24 H 0.09 -0.40 -0.06 -0.55 8.40 7.49 1iu2A29 ASP 24 HA 0.07 0.30 0.66 -0.75 4.63 4.90 1iu2A29 ASP 24 HB2 0.12 -0.35 0.14 -0.04 2.71 2.58 1iu2A29 ASP 24 HB3 0.16 0.13 0.04 -0.04 2.70 2.98 1iu2A29 ASN 25 H 0.15 -0.16 -0.44 -0.55 8.53 7.54 1iu2A29 ASN 25 HA 0.03 0.35 0.85 -0.75 4.76 5.24 1iu2A29 ASN 25 HB2 -0.11 -0.19 0.03 -0.04 2.88 2.57 1iu2A29 ASN 25 HB3 -0.04 -0.20 0.26 -0.04 2.79 2.77 1iu2A29 ASN 25 HD21 -0.41 -0.10 0.06 -0.04 7.03 6.54 1iu2A29 ASN 25 HD22 -0.25 0.08 -0.01 -0.04 7.74 7.53 1iu2A29 PRO 26 HA 0.13 0.32 0.29 -0.51 4.44 4.66 1iu2A29 PRO 26 HB2 0.06 0.11 -0.02 -0.04 2.28 2.39 1iu2A29 PRO 26 HB3 0.06 0.03 -0.13 -0.04 2.02 1.94 1iu2A29 PRO 26 HG2 0.04 0.05 -0.04 -0.04 2.03 2.04 1iu2A29 PRO 26 HG3 0.04 0.04 -0.05 -0.04 2.03 2.02 1iu2A29 PRO 26 HD2 0.04 0.09 0.01 -0.04 3.68 3.79 1iu2A29 PRO 26 HD3 0.06 0.16 -0.39 -0.04 3.65 3.43 1iu2A29 HIS 27 H 0.19 0.64 0.20 -0.55 8.41 8.89 1iu2A29 HIS 27 HA -0.03 -0.00 0.22 -0.75 4.63 4.07 1iu2A29 HIS 27 HB2 -0.18 -0.22 -0.15 -0.04 3.26 2.67 1iu2A29 HIS 27 HB3 -0.22 0.11 -0.49 -0.04 3.20 2.56 1iu2A29 HIS 27 HD2 -0.14 -0.03 0.04 -0.04 6.97 6.79 1iu2A29 HIS 27 HE1 -0.42 0.04 -0.01 -0.04 7.75 7.31 1iu2A29 ILE 28 H 0.35 -0.02 -0.58 -0.55 8.25 7.45 1iu2A29 ILE 28 HA 0.22 0.17 0.59 -0.75 4.18 4.40 1iu2A29 ILE 28 HB 0.04 0.13 0.09 -0.04 1.89 2.11 1iu2A29 ILE 28 HG12 -0.21 -0.03 0.10 -0.04 1.49 1.32 1iu2A29 ILE 28 HG13 -0.09 0.03 0.16 -0.04 1.21 1.28 1iu2A29 ILE 28 HG23 0.02 -0.00 0.04 -0.04 0.93 0.94 1iu2A29 ILE 28 HD13 -0.94 0.03 0.02 -0.04 0.88 -0.05 1iu2A29 GLY 29 H -0.02 0.07 0.13 -0.55 8.43 8.07 1iu2A29 GLY 29 HA2 0.00 0.12 0.44 -0.51 4.01 4.06 1iu2A29 GLY 29 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1iu2A29 ASP 30 H 0.02 -0.11 -0.05 -0.55 8.40 7.72 1iu2A29 ASP 30 HA 0.04 0.14 0.24 -0.75 4.63 4.30 1iu2A29 ASP 30 HB2 0.01 0.07 -0.44 -0.04 2.71 2.31 1iu2A29 ASP 30 HB3 0.01 -0.06 0.13 -0.04 2.70 2.74 1iu2A29 ASP 31 H 0.04 0.05 0.10 -0.55 8.40 8.04 1iu2A29 ASP 31 HA 0.03 0.28 0.94 -0.75 4.63 5.12 1iu2A29 ASP 31 HB2 -0.01 -0.10 0.09 -0.04 2.71 2.65 1iu2A29 ASP 31 HB3 0.01 -0.04 0.10 -0.04 2.70 2.73 1iu2A29 PRO 32 HA 0.07 0.21 0.04 -0.51 4.44 4.25 1iu2A29 PRO 32 HB2 0.03 0.10 -0.05 -0.04 2.28 2.33 1iu2A29 PRO 32 HB3 0.04 -0.15 -0.03 -0.04 2.02 1.84 1iu2A29 PRO 32 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 1iu2A29 PRO 32 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1iu2A29 PRO 32 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 1iu2A29 PRO 32 HD3 0.02 0.15 0.25 -0.04 3.65 4.03 1iu2A29 SER 33 H 0.04 -0.12 -0.58 -0.55 8.46 7.26 1iu2A29 SER 33 HA 0.05 0.03 0.35 -0.75 4.49 4.17 1iu2A29 SER 33 HB2 -0.14 -0.03 0.03 -0.04 3.95 3.77 1iu2A29 SER 33 HB3 -0.06 0.05 0.01 -0.04 3.93 3.89 1iu2A29 ILE 34 H 0.11 0.21 0.17 -0.55 8.25 8.20 1iu2A29 ILE 34 HA 0.25 -0.10 0.28 -0.75 4.18 3.86 1iu2A29 ILE 34 HB 0.12 0.03 0.08 -0.04 1.89 2.08 1iu2A29 ILE 34 HG12 0.10 0.34 -0.06 -0.04 1.49 1.82 1iu2A29 ILE 34 HG13 0.06 0.25 0.11 -0.04 1.21 1.58 1iu2A29 ILE 34 HG23 0.10 -0.06 -0.17 -0.04 0.93 0.76 1iu2A29 ILE 34 HD13 0.05 -0.10 -0.05 -0.04 0.88 0.73 1iu2A29 PHE 35 H 0.33 0.41 0.03 -0.55 8.34 8.56 1iu2A29 PHE 35 HA 0.05 0.17 0.94 -0.75 4.62 5.04 1iu2A29 PHE 35 HB2 0.08 0.07 -0.45 -0.04 3.15 2.80 1iu2A29 PHE 35 HB3 0.07 -0.03 -0.27 -0.04 3.06 2.78 1iu2A29 PHE 35 HD2 0.12 -0.00 0.02 -0.04 7.28 7.38 1iu2A29 PHE 35 HE2 -0.02 -0.07 0.04 -0.04 7.38 7.29 1iu2A29 PHE 35 HZ -0.30 0.02 -0.50 -0.04 7.32 6.50 1iu2A29 ILE 36 H 0.11 0.74 0.12 -0.55 8.25 8.68 1iu2A29 ILE 36 HA -0.03 -0.05 0.67 -0.75 4.18 4.02 1iu2A29 ILE 36 HB -0.04 -0.27 0.04 -0.04 1.89 1.57 1iu2A29 ILE 36 HG12 0.00 0.14 0.12 -0.04 1.49 1.71 1iu2A29 ILE 36 HG13 -0.12 0.03 0.04 -0.04 1.21 1.12 1iu2A29 ILE 36 HG23 0.06 -0.06 -0.15 -0.04 0.93 0.73 1iu2A29 ILE 36 HD13 -0.52 -0.01 -0.17 -0.04 0.88 0.13 1iu2A29 THR 37 H -0.07 0.58 0.47 -0.55 8.28 8.71 1iu2A29 THR 37 HA -0.10 0.25 0.98 -0.75 4.39 4.77 1iu2A29 THR 37 HB -0.35 0.08 0.07 -0.04 4.32 4.08 1iu2A29 THR 37 HG23 -0.43 0.06 -0.18 -0.04 1.22 0.63 1iu2A29 LYS 38 H -0.00 0.28 0.27 -0.55 8.42 8.41 1iu2A29 LYS 38 HA 0.01 0.06 0.50 -0.75 4.32 4.13 1iu2A29 LYS 38 HB2 0.00 0.15 0.17 -0.04 1.87 2.15 1iu2A29 LYS 38 HB3 -0.02 -0.06 -0.32 -0.04 1.79 1.35 1iu2A29 LYS 38 HG2 0.02 0.12 -0.53 -0.04 1.46 1.04 1iu2A29 LYS 38 HG3 0.00 0.05 -0.11 -0.04 1.46 1.37 1iu2A29 LYS 38 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.57 1iu2A29 LYS 38 HD3 0.02 -0.16 -0.27 -0.04 1.68 1.23 1iu2A29 LYS 38 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1iu2A29 LYS 38 HE3 0.00 0.06 -0.12 -0.04 2.99 2.89 1iu2A29 ILE 39 H 0.03 0.21 0.15 -0.55 8.25 8.10 1iu2A29 ILE 39 HA 0.17 -0.05 1.02 -0.75 4.18 4.57 1iu2A29 ILE 39 HB 0.04 0.04 0.07 -0.04 1.89 2.00 1iu2A29 ILE 39 HG12 0.04 -0.12 -0.24 -0.04 1.49 1.13 1iu2A29 ILE 39 HG13 -0.01 -0.02 -0.08 -0.04 1.21 1.05 1iu2A29 ILE 39 HG23 0.14 0.02 -0.18 -0.04 0.93 0.88 1iu2A29 ILE 39 HD13 -0.11 0.01 -0.33 -0.04 0.88 0.41 1iu2A29 ILE 40 H 0.08 0.26 0.05 -0.55 8.25 8.08 1iu2A29 ILE 40 HA 0.02 0.19 0.63 -0.75 4.18 4.27 1iu2A29 ILE 40 HB 0.01 0.12 -0.09 -0.04 1.89 1.89 1iu2A29 ILE 40 HG12 0.03 0.03 0.02 -0.04 1.49 1.52 1iu2A29 ILE 40 HG13 -0.00 0.05 -0.12 -0.04 1.21 1.10 1iu2A29 ILE 40 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 1iu2A29 ILE 40 HD13 0.00 -0.05 -0.25 -0.04 0.88 0.54 1iu2A29 PRO 41 HA 0.02 -0.05 0.39 -0.51 4.44 4.30 1iu2A29 PRO 41 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1iu2A29 PRO 41 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 1iu2A29 PRO 41 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1iu2A29 PRO 41 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 1iu2A29 PRO 41 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1iu2A29 PRO 41 HD3 0.02 0.42 0.43 -0.04 3.65 4.48 1iu2A29 GLY 42 H 0.02 0.12 0.16 -0.55 8.43 8.19 1iu2A29 GLY 42 HA2 0.01 0.04 0.31 -0.51 4.01 3.87 1iu2A29 GLY 42 HA3 0.01 0.18 0.67 -0.51 4.01 4.36 1iu2A29 GLY 43 H 0.02 0.02 0.06 -0.55 8.43 7.99 1iu2A29 GLY 43 HA2 0.01 0.25 0.91 -0.51 4.01 4.67 1iu2A29 GLY 43 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1iu2A29 ALA 44 H 0.01 0.27 0.23 -0.55 8.40 8.37 1iu2A29 ALA 44 HA 0.03 0.05 0.46 -0.75 4.34 4.13 1iu2A29 ALA 44 HB3 0.02 -0.05 0.23 -0.04 1.41 1.57 1iu2A29 ALA 45 H 0.07 0.33 0.00 -0.55 8.40 8.25 1iu2A29 ALA 45 HA 0.16 0.07 0.35 -0.75 4.34 4.16 1iu2A29 ALA 45 HB3 0.29 0.04 -0.23 -0.04 1.41 1.46 1iu2A29 ALA 46 H 0.07 0.14 -0.09 -0.55 8.40 7.98 1iu2A29 ALA 46 HA 0.04 0.11 0.41 -0.75 4.34 4.14 1iu2A29 ALA 46 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.38 1iu2A29 GLN 47 H 0.04 0.54 -0.27 -0.55 8.47 8.23 1iu2A29 GLN 47 HA 0.02 0.03 0.43 -0.75 4.36 4.09 1iu2A29 GLN 47 HB2 0.03 0.02 0.07 -0.04 2.15 2.22 1iu2A29 GLN 47 HB3 0.02 -0.03 -0.03 -0.04 2.02 1.94 1iu2A29 GLN 47 HG2 0.02 -0.20 -0.10 -0.04 2.40 2.07 1iu2A29 GLN 47 HG3 0.02 -0.07 -0.37 -0.04 2.39 1.92 1iu2A29 GLN 47 HE21 0.01 -0.09 -0.05 -0.04 6.97 6.80 1iu2A29 GLN 47 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1iu2A29 ASP 48 H 0.04 0.25 -0.34 -0.55 8.40 7.80 1iu2A29 ASP 48 HA 0.03 0.07 0.58 -0.75 4.63 4.56 1iu2A29 ASP 48 HB2 0.05 0.13 0.32 -0.04 2.71 3.17 1iu2A29 ASP 48 HB3 0.04 -0.10 0.01 -0.04 2.70 2.61 1iu2A29 GLY 49 H 0.03 0.48 0.13 -0.55 8.43 8.52 1iu2A29 GLY 49 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 1iu2A29 GLY 49 HA3 0.01 0.17 0.57 -0.51 4.01 4.25 1iu2A29 ARG 50 H 0.02 0.06 0.05 -0.55 8.46 8.03 1iu2A29 ARG 50 HA 0.00 0.28 0.88 -0.75 4.34 4.75 1iu2A29 ARG 50 HB2 0.03 -0.04 -0.02 -0.04 1.90 1.83 1iu2A29 ARG 50 HB3 0.02 -0.00 0.15 -0.04 1.80 1.93 1iu2A29 ARG 50 HG2 0.01 0.09 -0.03 -0.04 1.67 1.70 1iu2A29 ARG 50 HG3 0.02 0.06 -0.24 -0.04 1.67 1.47 1iu2A29 ARG 50 HD2 0.03 0.03 0.08 -0.04 3.22 3.32 1iu2A29 ARG 50 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1iu2A29 LEU 51 H -0.02 0.11 -0.02 -0.55 8.37 7.89 1iu2A29 LEU 51 HA -0.08 0.24 0.75 -0.75 4.35 4.51 1iu2A29 LEU 51 HB2 -0.13 0.05 -0.23 -0.04 1.64 1.29 1iu2A29 LEU 51 HB3 -0.17 -0.07 -0.12 -0.04 1.64 1.24 1iu2A29 LEU 51 HG -0.28 -0.00 -0.15 -0.04 1.64 1.17 1iu2A29 LEU 51 HD13 -0.25 0.04 -0.11 -0.04 0.93 0.57 1iu2A29 LEU 51 HD23 -1.24 -0.04 -0.24 -0.04 0.89 -0.67 1iu2A29 ARG 52 H -0.11 0.23 0.04 -0.55 8.46 8.08 1iu2A29 ARG 52 HA -0.05 0.12 0.83 -0.75 4.34 4.49 1iu2A29 ARG 52 HB2 -0.03 0.03 -0.23 -0.04 1.90 1.62 1iu2A29 ARG 52 HB3 -0.03 0.03 -0.01 -0.04 1.80 1.75 1iu2A29 ARG 52 HG2 -0.01 0.07 -0.10 -0.04 1.67 1.60 1iu2A29 ARG 52 HG3 -0.01 -0.11 0.03 -0.04 1.67 1.54 1iu2A29 ARG 52 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1iu2A29 ARG 52 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 1iu2A29 VAL 53 H -0.03 0.13 0.04 -0.55 8.24 7.83 1iu2A29 VAL 53 HA -0.05 -0.09 0.17 -0.75 4.13 3.41 1iu2A29 VAL 53 HB 0.01 0.07 -0.03 -0.04 2.12 2.12 1iu2A29 VAL 53 HG13 0.01 0.05 -0.42 -0.04 0.97 0.58 1iu2A29 VAL 53 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.87 1iu2A29 ASN 54 H 0.03 0.07 -0.24 -0.55 8.53 7.83 1iu2A29 ASN 54 HA 0.24 0.33 0.36 -0.75 4.76 4.93 1iu2A29 ASN 54 HB2 0.08 0.19 -0.28 -0.04 2.88 2.83 1iu2A29 ASN 54 HB3 0.15 -0.03 0.15 -0.04 2.79 3.01 1iu2A29 ASN 54 HD21 0.49 0.01 0.09 -0.04 7.03 7.58 1iu2A29 ASN 54 HD22 0.24 -0.02 0.04 -0.04 7.74 7.96 1iu2A29 ASP 55 H 0.02 0.04 -0.49 -0.55 8.40 7.42 1iu2A29 ASP 55 HA 0.05 0.14 0.45 -0.75 4.63 4.51 1iu2A29 ASP 55 HB2 -0.07 0.10 0.11 -0.04 2.71 2.80 1iu2A29 ASP 55 HB3 -0.03 -0.08 -0.13 -0.04 2.70 2.42 1iu2A29 SER 56 H 0.07 0.43 0.26 -0.55 8.46 8.67 1iu2A29 SER 56 HA 0.23 0.11 1.04 -0.75 4.49 5.11 1iu2A29 SER 56 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.81 1iu2A29 SER 56 HB3 0.02 0.21 0.30 -0.04 3.93 4.42 1iu2A29 ILE 57 H 0.14 0.16 0.26 -0.55 8.25 8.26 1iu2A29 ILE 57 HA 0.10 0.17 0.59 -0.75 4.18 4.29 1iu2A29 ILE 57 HB 0.11 -0.04 0.04 -0.04 1.89 1.95 1iu2A29 ILE 57 HG12 0.16 0.00 -0.04 -0.04 1.49 1.57 1iu2A29 ILE 57 HG13 0.11 0.05 0.00 -0.04 1.21 1.33 1iu2A29 ILE 57 HG23 0.11 -0.03 -0.10 -0.04 0.93 0.87 1iu2A29 ILE 57 HD13 0.16 -0.04 -0.18 -0.04 0.88 0.77 1iu2A29 LEU 58 H 0.15 0.78 0.25 -0.55 8.37 9.00 1iu2A29 LEU 58 HA 0.08 0.23 0.86 -0.75 4.35 4.76 1iu2A29 LEU 58 HB2 0.04 -0.03 -0.20 -0.04 1.64 1.41 1iu2A29 LEU 58 HB3 0.30 -0.05 -0.15 -0.04 1.64 1.70 1iu2A29 LEU 58 HG -0.59 -0.02 -0.12 -0.04 1.64 0.87 1iu2A29 LEU 58 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.92 1iu2A29 LEU 58 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 1iu2A29 PHE 59 H 0.32 0.20 0.31 -0.55 8.34 8.61 1iu2A29 PHE 59 HA 0.02 0.31 0.89 -0.75 4.62 5.10 1iu2A29 PHE 59 HB2 0.02 -0.08 -0.09 -0.04 3.15 2.96 1iu2A29 PHE 59 HB3 -0.05 -0.04 -0.08 -0.04 3.06 2.85 1iu2A29 PHE 59 HD2 -0.04 -0.10 -0.37 -0.04 7.28 6.73 1iu2A29 PHE 59 HE2 -0.05 0.01 -0.19 -0.04 7.38 7.11 1iu2A29 PHE 59 HZ -0.04 0.00 -0.11 -0.04 7.32 7.13 1iu2A29 VAL 60 H 0.09 0.39 0.18 -0.55 8.24 8.34 1iu2A29 VAL 60 HA 0.12 0.13 0.81 -0.75 4.13 4.44 1iu2A29 VAL 60 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1iu2A29 VAL 60 HG13 0.05 0.03 -0.23 -0.04 0.97 0.77 1iu2A29 VAL 60 HG23 0.06 0.07 -0.23 -0.04 0.95 0.80 1iu2A29 ASN 61 H 0.10 0.69 0.11 -0.55 8.53 8.89 1iu2A29 ASN 61 HA 0.05 0.01 0.48 -0.75 4.76 4.54 1iu2A29 ASN 61 HB2 0.04 -0.03 -0.33 -0.04 2.88 2.53 1iu2A29 ASN 61 HB3 0.04 0.03 0.26 -0.04 2.79 3.08 1iu2A29 ASN 61 HD21 0.02 0.01 -0.09 -0.04 7.03 6.94 1iu2A29 ASN 61 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1iu2A29 GLU 62 H 0.06 0.76 0.40 -0.55 8.60 9.27 1iu2A29 GLU 62 HA 0.16 0.11 0.48 -0.75 4.29 4.29 1iu2A29 GLU 62 HB2 0.04 -0.02 -0.07 -0.04 2.09 2.00 1iu2A29 GLU 62 HB3 0.05 -0.02 0.21 -0.04 1.99 2.19 1iu2A29 GLU 62 HG2 0.03 0.18 -0.04 -0.04 2.34 2.46 1iu2A29 GLU 62 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1iu2A29 VAL 63 H 0.09 0.06 -0.01 -0.55 8.24 7.82 1iu2A29 VAL 63 HA -0.13 0.23 0.95 -0.75 4.13 4.43 1iu2A29 VAL 63 HB -0.08 -0.08 0.11 -0.04 2.12 2.04 1iu2A29 VAL 63 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 1iu2A29 VAL 63 HG23 -0.02 0.06 -0.06 -0.04 0.95 0.89 1iu2A29 ASP 64 H -0.36 0.22 0.09 -0.55 8.40 7.80 1iu2A29 ASP 64 HA -1.53 0.32 1.02 -0.75 4.63 3.69 1iu2A29 ASP 64 HB2 -0.65 0.03 -0.01 -0.04 2.71 2.04 1iu2A29 ASP 64 HB3 -0.28 -0.03 0.21 -0.04 2.70 2.56 1iu2A29 VAL 65 H -0.30 0.40 -0.10 -0.55 8.24 7.69 1iu2A29 VAL 65 HA -0.10 0.03 0.50 -0.75 4.13 3.81 1iu2A29 VAL 65 HB -0.01 -0.04 0.05 -0.04 2.12 2.07 1iu2A29 VAL 65 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 1iu2A29 VAL 65 HG23 0.00 0.03 -0.23 -0.04 0.95 0.72 1iu2A29 ARG 66 H -0.10 0.42 -0.46 -0.55 8.46 7.77 1iu2A29 ARG 66 HA -0.01 0.16 0.48 -0.75 4.34 4.22 1iu2A29 ARG 66 HB2 -0.04 -0.01 0.01 -0.04 1.90 1.83 1iu2A29 ARG 66 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.70 1iu2A29 ARG 66 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 1iu2A29 ARG 66 HG3 0.01 0.03 0.07 -0.04 1.67 1.74 1iu2A29 ARG 66 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 1iu2A29 ARG 66 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1iu2A29 GLU 67 H -0.03 0.07 -0.18 -0.55 8.60 7.91 1iu2A29 GLU 67 HA 0.01 0.19 0.53 -0.75 4.29 4.27 1iu2A29 GLU 67 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.15 1iu2A29 GLU 67 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 1iu2A29 GLU 67 HG2 0.01 0.23 -0.15 -0.04 2.34 2.38 1iu2A29 GLU 67 HG3 -0.00 -0.16 -0.63 -0.04 2.34 1.50 1iu2A29 VAL 68 H -0.00 0.34 -0.09 -0.55 8.24 7.94 1iu2A29 VAL 68 HA -0.02 0.23 0.98 -0.75 4.13 4.56 1iu2A29 VAL 68 HB -0.03 -0.04 0.06 -0.04 2.12 2.06 1iu2A29 VAL 68 HG13 -0.05 0.04 -0.16 -0.04 0.97 0.76 1iu2A29 VAL 68 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 1iu2A29 THR 69 H -0.02 0.26 0.18 -0.55 8.28 8.14 1iu2A29 THR 69 HA 0.02 -0.16 0.58 -0.75 4.39 4.08 1iu2A29 THR 69 HB -0.03 0.05 0.18 -0.04 4.32 4.48 1iu2A29 THR 69 HG23 -0.03 0.09 0.09 -0.04 1.22 1.33 1iu2A29 HIS 70 H 0.12 -0.00 0.23 -0.55 8.41 8.21 1iu2A29 HIS 70 HA 0.02 0.13 0.48 -0.75 4.63 4.50 1iu2A29 HIS 70 HB2 -0.01 0.11 0.23 -0.04 3.26 3.55 1iu2A29 HIS 70 HB3 0.01 -0.05 0.25 -0.04 3.20 3.37 1iu2A29 HIS 70 HD2 -0.02 0.03 -0.21 -0.04 6.97 6.73 1iu2A29 HIS 70 HE1 -0.00 0.10 -0.04 -0.04 7.75 7.76 1iu2A29 SER 71 H -0.63 0.02 -0.37 -0.55 8.46 6.93 1iu2A29 SER 71 HA -0.24 0.14 0.46 -0.75 4.49 4.10 1iu2A29 SER 71 HB2 -0.53 -0.02 0.07 -0.04 3.95 3.43 1iu2A29 SER 71 HB3 -0.20 0.06 -0.06 -0.04 3.93 3.68 1iu2A29 ALA 72 H -0.12 0.15 -0.28 -0.55 8.40 7.60 1iu2A29 ALA 72 HA -0.06 0.12 0.41 -0.75 4.34 4.06 1iu2A29 ALA 72 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 1iu2A29 ALA 73 H -0.02 0.41 -0.22 -0.55 8.40 8.02 1iu2A29 ALA 73 HA 0.00 0.07 0.33 -0.75 4.34 3.98 1iu2A29 ALA 73 HB3 0.05 0.04 -0.01 -0.04 1.41 1.44 1iu2A29 VAL 74 H -0.00 0.53 -0.17 -0.55 8.24 8.05 1iu2A29 VAL 74 HA -0.01 -0.01 0.43 -0.75 4.13 3.78 1iu2A29 VAL 74 HB -0.02 0.07 0.19 -0.04 2.12 2.32 1iu2A29 VAL 74 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.88 1iu2A29 VAL 74 HG23 0.09 -0.05 0.08 -0.04 0.95 1.03 1iu2A29 GLU 75 H -0.04 0.67 -0.23 -0.55 8.60 8.46 1iu2A29 GLU 75 HA -0.03 0.00 0.30 -0.75 4.29 3.81 1iu2A29 GLU 75 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.04 1iu2A29 GLU 75 HB3 -0.05 0.18 0.17 -0.04 1.99 2.25 1iu2A29 GLU 75 HG2 -0.04 -0.18 0.17 -0.04 2.34 2.25 1iu2A29 GLU 75 HG3 -0.03 0.11 -0.16 -0.04 2.34 2.22 1iu2A29 ALA 76 H -0.02 0.34 -0.61 -0.55 8.40 7.57 1iu2A29 ALA 76 HA -0.01 0.06 0.37 -0.75 4.34 4.00 1iu2A29 ALA 76 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 1iu2A29 LEU 77 H -0.01 0.48 0.05 -0.55 8.37 8.34 1iu2A29 LEU 77 HA -0.01 0.04 0.44 -0.75 4.35 4.06 1iu2A29 LEU 77 HB2 -0.15 0.03 0.11 -0.04 1.64 1.58 1iu2A29 LEU 77 HB3 -0.21 -0.06 0.10 -0.04 1.64 1.42 1iu2A29 LEU 77 HG 0.00 0.18 0.09 -0.04 1.64 1.87 1iu2A29 LEU 77 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 1iu2A29 LEU 77 HD23 0.11 0.01 -0.01 -0.04 0.89 0.96 1iu2A29 LYS 78 H -0.05 0.76 -0.05 -0.55 8.42 8.52 1iu2A29 LYS 78 HA -0.07 0.01 0.53 -0.75 4.32 4.04 1iu2A29 LYS 78 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1iu2A29 LYS 78 HB3 -0.06 -0.09 0.08 -0.04 1.79 1.68 1iu2A29 LYS 78 HG2 -0.04 -0.16 -0.38 -0.04 1.46 0.85 1iu2A29 LYS 78 HG3 -0.04 0.07 0.14 -0.04 1.46 1.59 1iu2A29 LYS 78 HD2 -0.03 -0.07 -0.06 -0.04 1.69 1.49 1iu2A29 LYS 78 HD3 -0.03 0.10 -0.51 -0.04 1.68 1.19 1iu2A29 LYS 78 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 1iu2A29 LYS 78 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.80 1iu2A29 GLU 79 H -0.03 0.32 -0.43 -0.55 8.60 7.92 1iu2A29 GLU 79 HA -0.02 0.13 0.85 -0.75 4.29 4.50 1iu2A29 GLU 79 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1iu2A29 GLU 79 HB3 -0.02 -0.10 0.12 -0.04 1.99 1.95 1iu2A29 GLU 79 HG2 -0.03 -0.14 -0.04 -0.04 2.34 2.09 1iu2A29 GLU 79 HG3 -0.02 -0.14 0.03 -0.04 2.34 2.17 1iu2A29 ALA 80 H -0.02 0.21 -0.31 -0.55 8.40 7.74 1iu2A29 ALA 80 HA 0.00 -0.03 0.30 -0.75 4.34 3.86 1iu2A29 ALA 80 HB3 0.01 -0.00 0.02 -0.04 1.41 1.40 1iu2A29 GLY 81 H -0.01 0.09 -1.00 -0.55 8.43 6.97 1iu2A29 GLY 81 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1iu2A29 GLY 81 HA3 -0.00 0.09 0.75 -0.51 4.01 4.34 1iu2A29 SER 82 H 0.00 0.25 -0.16 -0.55 8.46 8.01 1iu2A29 SER 82 HA -0.00 0.28 0.88 -0.75 4.49 4.89 1iu2A29 SER 82 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1iu2A29 SER 82 HB3 0.01 -0.05 0.09 -0.04 3.93 3.93 1iu2A29 ILE 83 H 0.01 0.16 0.09 -0.55 8.25 7.96 1iu2A29 ILE 83 HA 0.03 0.28 0.18 -0.75 4.18 3.91 1iu2A29 ILE 83 HB 0.02 -0.02 -0.03 -0.04 1.89 1.82 1iu2A29 ILE 83 HG12 0.02 0.03 -0.14 -0.04 1.49 1.37 1iu2A29 ILE 83 HG13 0.03 -0.03 -0.40 -0.04 1.21 0.77 1iu2A29 ILE 83 HG23 0.01 0.00 0.10 -0.04 0.93 1.01 1iu2A29 ILE 83 HD13 0.03 -0.01 -0.50 -0.04 0.88 0.36 1iu2A29 VAL 84 H 0.04 0.82 0.35 -0.55 8.24 8.90 1iu2A29 VAL 84 HA 0.04 0.18 0.96 -0.75 4.13 4.56 1iu2A29 VAL 84 HB 0.03 0.13 -0.13 -0.04 2.12 2.11 1iu2A29 VAL 84 HG13 0.05 0.01 0.09 -0.04 0.97 1.08 1iu2A29 VAL 84 HG23 0.05 -0.03 -0.13 -0.04 0.95 0.79 1iu2A29 ARG 85 H 0.05 0.21 0.14 -0.55 8.46 8.30 1iu2A29 ARG 85 HA 0.08 0.14 0.31 -0.75 4.34 4.12 1iu2A29 ARG 85 HB2 0.04 0.00 0.16 -0.04 1.90 2.06 1iu2A29 ARG 85 HB3 0.06 0.01 -0.08 -0.04 1.80 1.75 1iu2A29 ARG 85 HG2 0.04 -0.06 -0.09 -0.04 1.67 1.52 1iu2A29 ARG 85 HG3 0.02 0.06 0.08 -0.04 1.67 1.79 1iu2A29 ARG 85 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1iu2A29 ARG 85 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 1iu2A29 LEU 86 H 0.13 0.89 0.32 -0.55 8.37 9.16 1iu2A29 LEU 86 HA 0.17 0.04 0.87 -0.75 4.35 4.67 1iu2A29 LEU 86 HB2 0.17 0.04 0.16 -0.04 1.64 1.97 1iu2A29 LEU 86 HB3 0.19 0.06 0.07 -0.04 1.64 1.92 1iu2A29 LEU 86 HG 0.18 0.17 0.02 -0.04 1.64 1.96 1iu2A29 LEU 86 HD13 0.37 -0.02 -0.00 -0.04 0.93 1.24 1iu2A29 LEU 86 HD23 0.11 -0.01 -0.17 -0.04 0.89 0.78 1iu2A29 TYR 87 H 0.28 0.67 0.30 -0.55 8.29 8.99 1iu2A29 TYR 87 HA 0.06 0.44 0.96 -0.75 4.56 5.27 1iu2A29 TYR 87 HB2 0.14 -0.02 0.03 -0.04 3.06 3.17 1iu2A29 TYR 87 HB3 0.11 -0.19 0.03 -0.04 2.98 2.90 1iu2A29 TYR 87 HD2 -0.04 -0.02 -0.24 -0.04 7.15 6.80 1iu2A29 TYR 87 HE2 -0.01 -0.00 -0.17 -0.04 6.85 6.63 1iu2A29 VAL 88 H -0.20 0.60 0.37 -0.55 8.24 8.47 1iu2A29 VAL 88 HA 0.05 0.15 0.69 -0.75 4.13 4.26 1iu2A29 VAL 88 HB 0.00 -0.03 -0.28 -0.04 2.12 1.77 1iu2A29 VAL 88 HG13 -0.00 -0.02 -0.41 -0.04 0.97 0.50 1iu2A29 VAL 88 HG23 -0.06 0.00 -0.01 -0.04 0.95 0.85 1iu2A29 MET 89 H 0.07 1.13 0.26 -0.55 8.47 9.37 1iu2A29 MET 89 HA 0.18 0.35 0.97 -0.75 4.52 5.27 1iu2A29 MET 89 HB2 0.34 -0.03 -0.07 -0.04 2.15 2.35 1iu2A29 MET 89 HB3 0.30 -0.07 -0.07 -0.04 2.03 2.14 1iu2A29 MET 89 HG2 0.08 0.29 0.08 -0.04 2.63 3.05 1iu2A29 MET 89 HG3 0.07 -0.07 0.03 -0.04 2.56 2.55 1iu2A29 MET 89 HE3 0.04 0.02 -0.04 -0.04 2.10 2.08 1iu2A29 ARG 90 H -0.01 0.52 0.36 -0.55 8.46 8.77 1iu2A29 ARG 90 HA -0.01 0.15 0.86 -0.75 4.34 4.59 1iu2A29 ARG 90 HB2 -0.02 0.04 -0.02 -0.04 1.90 1.86 1iu2A29 ARG 90 HB3 -0.02 0.02 -0.05 -0.04 1.80 1.71 1iu2A29 ARG 90 HG2 0.01 0.10 0.14 -0.04 1.67 1.87 1iu2A29 ARG 90 HG3 -0.00 -0.08 -0.16 -0.04 1.67 1.39 1iu2A29 ARG 90 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1iu2A29 ARG 90 HD3 0.02 0.07 -0.08 -0.04 3.22 3.19 1iu2A29 ARG 91 H -0.03 0.27 0.07 -0.55 8.46 8.23 1iu2A29 ARG 91 HA -0.05 0.25 0.68 -0.75 4.34 4.47 1iu2A29 ARG 91 HB2 -0.04 0.04 0.07 -0.04 1.90 1.93 1iu2A29 ARG 91 HB3 -0.04 0.09 -0.09 -0.04 1.80 1.71 1iu2A29 ARG 91 HG2 -0.03 0.03 -0.05 -0.04 1.67 1.58 1iu2A29 ARG 91 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.59 1iu2A29 ARG 91 HD2 -0.03 -0.01 0.05 -0.04 3.22 3.19 1iu2A29 ARG 91 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20