============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 23.351 100.158 82.282 -99.200 -91.000 HIS 37 0.900 13.538 113.750 84.227 -99.200 -91.000 HIS 41 0.900 5.570 114.934 85.940 -99.200 -91.000 PHE 42 1.000 4.249 110.452 87.516 -99.200 -91.000 HIS 45 0.900 3.843 118.392 88.443 -99.200 -91.000 HIS 49 0.900 -4.716 110.162 90.135 -99.200 -91.000 HIS 50 0.900 -5.814 111.069 82.561 -99.200 -91.000 TYR 68 0.840 14.206 87.423 77.050 -99.200 -91.000 TYR 77 0.840 17.790 89.789 87.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1oO1 SER 1 HA -0.01 -0.02 0.17 -0.75 4.49 3.88 3i1oO1 SER 1 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 3i1oO1 SER 1 HB3 0.00 0.01 -0.09 -0.04 3.93 3.81 3i1oO1 LEU 2 H -0.02 0.25 -0.01 -0.55 8.37 8.05 3i1oO1 LEU 2 HA -0.07 0.05 0.79 -0.75 4.35 4.36 3i1oO1 LEU 2 HB2 -0.02 0.02 -0.38 -0.04 1.64 1.23 3i1oO1 LEU 2 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 3i1oO1 LEU 2 HG -0.05 -0.08 -0.06 -0.04 1.64 1.40 3i1oO1 LEU 2 HD13 -0.10 0.00 0.06 -0.04 0.93 0.85 3i1oO1 LEU 2 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 3i1oO1 SER 3 H -0.07 0.14 0.11 -0.55 8.46 8.10 3i1oO1 SER 3 HA -0.03 0.09 0.34 -0.75 4.49 4.13 3i1oO1 SER 3 HB2 -0.03 -0.09 0.10 -0.04 3.95 3.90 3i1oO1 SER 3 HB3 -0.04 0.12 0.14 -0.04 3.93 4.11 3i1oO1 THR 4 H -0.02 0.15 0.19 -0.55 8.28 8.06 3i1oO1 THR 4 HA -0.01 0.17 0.45 -0.75 4.39 4.24 3i1oO1 THR 4 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 3i1oO1 THR 4 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 3i1oO1 GLU 5 H -0.01 0.09 -0.03 -0.55 8.60 8.11 3i1oO1 GLU 5 HA -0.00 0.09 0.39 -0.75 4.29 4.01 3i1oO1 GLU 5 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.03 3i1oO1 GLU 5 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.97 3i1oO1 GLU 5 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 3i1oO1 GLU 5 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 3i1oO1 ALA 6 H -0.02 0.02 -0.42 -0.55 8.40 7.43 3i1oO1 ALA 6 HA -0.01 0.04 0.32 -0.75 4.34 3.93 3i1oO1 ALA 6 HB3 -0.04 0.06 0.01 -0.04 1.41 1.40 3i1oO1 THR 7 H -0.02 0.45 -0.09 -0.55 8.28 8.08 3i1oO1 THR 7 HA -0.01 0.03 0.39 -0.75 4.39 4.04 3i1oO1 THR 7 HB -0.01 -0.02 0.02 -0.04 4.32 4.27 3i1oO1 THR 7 HG23 -0.02 0.08 -0.00 -0.04 1.22 1.24 3i1oO1 ALA 8 H -0.00 0.76 -0.09 -0.55 8.40 8.52 3i1oO1 ALA 8 HA 0.01 -0.04 0.33 -0.75 4.34 3.89 3i1oO1 ALA 8 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 3i1oO1 LYS 9 H 0.01 0.66 -0.17 -0.55 8.42 8.37 3i1oO1 LYS 9 HA 0.02 -0.01 0.51 -0.75 4.32 4.08 3i1oO1 LYS 9 HB2 0.01 0.01 0.14 -0.04 1.87 1.98 3i1oO1 LYS 9 HB3 0.02 0.10 0.24 -0.04 1.79 2.10 3i1oO1 LYS 9 HG2 0.04 -0.04 -0.15 -0.04 1.46 1.27 3i1oO1 LYS 9 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 3i1oO1 LYS 9 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 3i1oO1 LYS 9 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 3i1oO1 LYS 9 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 3i1oO1 LYS 9 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3i1oO1 ILE 10 H 0.03 0.50 0.09 -0.55 8.25 8.32 3i1oO1 ILE 10 HA 0.13 -0.07 0.31 -0.75 4.18 3.80 3i1oO1 ILE 10 HB 0.01 0.07 0.12 -0.04 1.89 2.05 3i1oO1 ILE 10 HG12 0.08 -0.04 0.06 -0.04 1.49 1.54 3i1oO1 ILE 10 HG13 0.03 0.12 0.10 -0.04 1.21 1.41 3i1oO1 ILE 10 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 3i1oO1 ILE 10 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 3i1oO1 VAL 11 H 0.03 0.76 -0.41 -0.55 8.24 8.07 3i1oO1 VAL 11 HA 0.04 -0.03 0.35 -0.75 4.13 3.74 3i1oO1 VAL 11 HB 0.02 0.26 0.14 -0.04 2.12 2.50 3i1oO1 VAL 11 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.69 3i1oO1 VAL 11 HG23 0.01 0.05 -0.11 -0.04 0.95 0.87 3i1oO1 SER 12 H 0.04 0.50 0.02 -0.55 8.46 8.47 3i1oO1 SER 12 HA 0.03 -0.02 0.57 -0.75 4.49 4.31 3i1oO1 SER 12 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 3i1oO1 SER 12 HB3 0.02 -0.07 0.15 -0.04 3.93 3.98 3i1oO1 GLU 13 H 0.06 0.51 0.01 -0.55 8.60 8.63 3i1oO1 GLU 13 HA -0.02 -0.00 0.37 -0.75 4.29 3.89 3i1oO1 GLU 13 HB2 0.17 -0.01 0.10 -0.04 2.09 2.31 3i1oO1 GLU 13 HB3 0.16 0.03 0.04 -0.04 1.99 2.18 3i1oO1 GLU 13 HG2 0.09 -0.04 -0.05 -0.04 2.34 2.30 3i1oO1 GLU 13 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 3i1oO1 PHE 14 H 0.39 0.35 -0.03 -0.55 8.34 8.50 3i1oO1 PHE 14 HA -0.00 0.09 0.46 -0.75 4.62 4.42 3i1oO1 PHE 14 HB2 0.00 0.10 0.03 -0.04 3.15 3.24 3i1oO1 PHE 14 HB3 0.00 -0.14 -0.11 -0.04 3.06 2.77 3i1oO1 PHE 14 HD2 -0.01 -0.05 0.03 -0.04 7.28 7.21 3i1oO1 PHE 14 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 3i1oO1 PHE 14 HZ -0.01 0.23 0.07 -0.04 7.32 7.57 3i1oO1 GLY 15 H 0.09 0.09 -1.24 -0.55 8.43 6.82 3i1oO1 GLY 15 HA2 0.07 -0.12 0.44 -0.51 4.01 3.89 3i1oO1 GLY 15 HA3 0.04 -0.01 0.50 -0.51 4.01 4.04 3i1oO1 ARG 16 H 0.06 0.00 0.27 -0.55 8.46 8.24 3i1oO1 ARG 16 HA 0.04 0.06 0.37 -0.75 4.34 4.05 3i1oO1 ARG 16 HB2 0.04 -0.09 0.20 -0.04 1.90 2.02 3i1oO1 ARG 16 HB3 0.03 -0.04 0.03 -0.04 1.80 1.78 3i1oO1 ARG 16 HG2 0.04 0.05 0.10 -0.04 1.67 1.82 3i1oO1 ARG 16 HG3 0.04 -0.15 0.07 -0.04 1.67 1.60 3i1oO1 ARG 16 HD2 0.03 -0.03 0.01 -0.04 3.22 3.18 3i1oO1 ARG 16 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 3i1oO1 ASP 17 H 0.02 -0.07 -0.26 -0.55 8.40 7.54 3i1oO1 ASP 17 HA 0.01 0.25 0.77 -0.75 4.63 4.91 3i1oO1 ASP 17 HB2 0.01 -0.01 -0.09 -0.04 2.71 2.58 3i1oO1 ASP 17 HB3 0.01 -0.09 0.14 -0.04 2.70 2.71 3i1oO1 ALA 18 H 0.01 0.12 0.03 -0.55 8.40 8.02 3i1oO1 ALA 18 HA 0.01 0.15 0.59 -0.75 4.34 4.34 3i1oO1 ALA 18 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 3i1oO1 ASN 19 H 0.01 0.37 0.13 -0.55 8.53 8.50 3i1oO1 ASN 19 HA 0.02 0.04 0.29 -0.75 4.76 4.35 3i1oO1 ASN 19 HB2 0.01 -0.01 -0.06 -0.04 2.88 2.78 3i1oO1 ASN 19 HB3 0.01 0.19 -0.03 -0.04 2.79 2.92 3i1oO1 ASN 19 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 3i1oO1 ASN 19 HD22 0.01 0.05 0.08 -0.04 7.74 7.83 3i1oO1 ASP 20 H 0.02 0.30 -0.02 -0.55 8.40 8.16 3i1oO1 ASP 20 HA 0.02 0.13 0.51 -0.75 4.63 4.54 3i1oO1 ASP 20 HB2 0.02 -0.05 0.04 -0.04 2.71 2.69 3i1oO1 ASP 20 HB3 0.02 0.16 -0.20 -0.04 2.70 2.64 3i1oO1 THR 21 H 0.02 0.16 0.10 -0.55 8.28 8.01 3i1oO1 THR 21 HA 0.02 0.22 0.45 -0.75 4.39 4.33 3i1oO1 THR 21 HB 0.01 0.06 0.01 -0.04 4.32 4.35 3i1oO1 THR 21 HG23 0.01 0.01 -0.07 -0.04 1.22 1.14 3i1oO1 GLY 22 H 0.02 0.02 -0.02 -0.55 8.43 7.90 3i1oO1 GLY 22 HA2 0.02 0.13 0.29 -0.51 4.01 3.94 3i1oO1 GLY 22 HA3 0.02 0.00 0.25 -0.51 4.01 3.78 3i1oO1 SER 23 H 0.03 0.04 -0.43 -0.55 8.46 7.55 3i1oO1 SER 23 HA 0.05 -0.01 0.33 -0.75 4.49 4.11 3i1oO1 SER 23 HB2 0.04 0.01 0.11 -0.04 3.95 4.06 3i1oO1 SER 23 HB3 0.05 0.16 0.05 -0.04 3.93 4.15 3i1oO1 THR 24 H 0.08 0.11 0.21 -0.55 8.28 8.13 3i1oO1 THR 24 HA 0.07 0.14 0.51 -0.75 4.39 4.36 3i1oO1 THR 24 HB 0.09 -0.07 0.20 -0.04 4.32 4.50 3i1oO1 THR 24 HG23 0.15 0.01 -0.02 -0.04 1.22 1.31 3i1oO1 GLU 25 H 0.07 0.12 0.01 -0.55 8.60 8.26 3i1oO1 GLU 25 HA 0.06 0.01 0.33 -0.75 4.29 3.93 3i1oO1 GLU 25 HB2 0.10 -0.03 0.09 -0.04 2.09 2.21 3i1oO1 GLU 25 HB3 0.22 0.13 0.01 -0.04 1.99 2.30 3i1oO1 GLU 25 HG2 0.09 0.01 0.05 -0.04 2.34 2.45 3i1oO1 GLU 25 HG3 0.07 -0.09 0.06 -0.04 2.34 2.34 3i1oO1 VAL 26 H 0.06 -0.03 -0.79 -0.55 8.24 6.93 3i1oO1 VAL 26 HA 0.05 0.05 0.31 -0.75 4.13 3.79 3i1oO1 VAL 26 HB 0.04 0.33 0.02 -0.04 2.12 2.46 3i1oO1 VAL 26 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 3i1oO1 VAL 26 HG23 0.07 0.03 -0.05 -0.04 0.95 0.96 3i1oO1 GLN 27 H 0.01 0.52 0.04 -0.55 8.47 8.49 3i1oO1 GLN 27 HA -0.02 0.01 0.34 -0.75 4.36 3.93 3i1oO1 GLN 27 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 3i1oO1 GLN 27 HB3 -0.00 -0.08 0.01 -0.04 2.02 1.92 3i1oO1 GLN 27 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 3i1oO1 GLN 27 HG3 0.02 0.34 0.05 -0.04 2.39 2.75 3i1oO1 GLN 27 HE21 0.01 -0.10 0.01 -0.04 6.97 6.85 3i1oO1 GLN 27 HE22 0.03 0.48 -0.00 -0.04 7.69 8.15 3i1oO1 VAL 28 H -0.02 0.42 -0.06 -0.55 8.24 8.03 3i1oO1 VAL 28 HA -0.03 0.00 0.36 -0.75 4.13 3.70 3i1oO1 VAL 28 HB -0.06 0.08 0.04 -0.04 2.12 2.13 3i1oO1 VAL 28 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 3i1oO1 VAL 28 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 3i1oO1 ALA 29 H -0.25 0.43 -0.24 -0.55 8.40 7.79 3i1oO1 ALA 29 HA -0.39 -0.02 0.43 -0.75 4.34 3.61 3i1oO1 ALA 29 HB3 -1.01 0.06 0.12 -0.04 1.41 0.53 3i1oO1 LEU 30 H -0.15 0.67 -0.05 -0.55 8.37 8.30 3i1oO1 LEU 30 HA -0.07 -0.07 0.39 -0.75 4.35 3.85 3i1oO1 LEU 30 HB2 -0.05 0.14 0.27 -0.04 1.64 1.96 3i1oO1 LEU 30 HB3 -0.03 -0.07 -0.03 -0.04 1.64 1.47 3i1oO1 LEU 30 HG -0.03 0.15 -0.02 -0.04 1.64 1.70 3i1oO1 LEU 30 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3i1oO1 LEU 30 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 3i1oO1 LEU 31 H -0.05 0.93 0.02 -0.55 8.37 8.72 3i1oO1 LEU 31 HA -0.01 -0.05 0.38 -0.75 4.35 3.92 3i1oO1 LEU 31 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 3i1oO1 LEU 31 HB3 -0.00 -0.07 0.00 -0.04 1.64 1.52 3i1oO1 LEU 31 HG -0.02 0.18 -0.05 -0.04 1.64 1.72 3i1oO1 LEU 31 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 3i1oO1 LEU 31 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 3i1oO1 THR 32 H -0.07 1.10 0.01 -0.55 8.28 8.78 3i1oO1 THR 32 HA -0.02 -0.09 0.35 -0.75 4.39 3.88 3i1oO1 THR 32 HB -0.11 0.09 0.29 -0.04 4.32 4.54 3i1oO1 THR 32 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 3i1oO1 ALA 33 H -0.06 0.67 0.07 -0.55 8.40 8.53 3i1oO1 ALA 33 HA 0.00 -0.05 0.38 -0.75 4.34 3.93 3i1oO1 ALA 33 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 3i1oO1 GLN 34 H 0.00 0.49 -0.33 -0.55 8.47 8.10 3i1oO1 GLN 34 HA 0.08 -0.07 0.41 -0.75 4.36 4.02 3i1oO1 GLN 34 HB2 0.01 0.16 0.14 -0.04 2.15 2.42 3i1oO1 GLN 34 HB3 0.04 0.01 0.04 -0.04 2.02 2.06 3i1oO1 GLN 34 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 3i1oO1 GLN 34 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.27 3i1oO1 GLN 34 HE21 0.18 -0.09 0.05 -0.04 6.97 7.07 3i1oO1 GLN 34 HE22 0.12 0.09 0.10 -0.04 7.69 7.95 3i1oO1 ILE 35 H 0.03 0.80 0.17 -0.55 8.25 8.70 3i1oO1 ILE 35 HA 0.08 -0.07 0.40 -0.75 4.18 3.84 3i1oO1 ILE 35 HB 0.03 0.11 0.10 -0.04 1.89 2.09 3i1oO1 ILE 35 HG12 0.03 -0.10 -0.00 -0.04 1.49 1.38 3i1oO1 ILE 35 HG13 0.02 0.51 -0.09 -0.04 1.21 1.61 3i1oO1 ILE 35 HG23 0.04 -0.04 -0.07 -0.04 0.93 0.83 3i1oO1 ILE 35 HD13 0.01 -0.04 -0.16 -0.04 0.88 0.65 3i1oO1 ASN 36 H 0.05 0.57 -0.37 -0.55 8.53 8.24 3i1oO1 ASN 36 HA 0.05 0.02 0.46 -0.75 4.76 4.54 3i1oO1 ASN 36 HB2 0.05 0.20 0.19 -0.04 2.88 3.28 3i1oO1 ASN 36 HB3 0.05 -0.07 -0.01 -0.04 2.79 2.73 3i1oO1 ASN 36 HD21 0.02 0.02 -0.05 -0.04 7.03 6.99 3i1oO1 ASN 36 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.67 3i1oO1 HIS 37 H 0.14 0.62 0.21 -0.55 8.41 8.84 3i1oO1 HIS 37 HA 0.01 -0.03 0.50 -0.75 4.63 4.35 3i1oO1 HIS 37 HB2 0.00 -0.01 0.18 -0.04 3.26 3.39 3i1oO1 HIS 37 HB3 0.00 0.11 0.25 -0.04 3.20 3.51 3i1oO1 HIS 37 HD2 -0.03 0.09 0.00 -0.04 6.97 6.99 3i1oO1 HIS 37 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 3i1oO1 LEU 38 H 0.07 0.82 -0.21 -0.55 8.37 8.51 3i1oO1 LEU 38 HA -0.24 -0.05 0.27 -0.75 4.35 3.58 3i1oO1 LEU 38 HB2 0.04 0.15 0.09 -0.04 1.64 1.89 3i1oO1 LEU 38 HB3 0.13 0.09 0.01 -0.04 1.64 1.83 3i1oO1 LEU 38 HG 0.11 -0.06 0.03 -0.04 1.64 1.68 3i1oO1 LEU 38 HD13 -0.49 -0.03 0.07 -0.04 0.93 0.44 3i1oO1 LEU 38 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.85 3i1oO1 GLN 39 H 0.03 0.74 -0.70 -0.55 8.47 8.00 3i1oO1 GLN 39 HA 0.19 -0.00 0.51 -0.75 4.36 4.30 3i1oO1 GLN 39 HB2 0.08 0.10 0.20 -0.04 2.15 2.48 3i1oO1 GLN 39 HB3 0.04 0.13 0.19 -0.04 2.02 2.34 3i1oO1 GLN 39 HG2 0.04 -0.03 -0.11 -0.04 2.40 2.25 3i1oO1 GLN 39 HG3 0.08 -0.06 0.02 -0.04 2.39 2.38 3i1oO1 GLN 39 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.91 3i1oO1 GLN 39 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.64 3i1oO1 GLY 40 H -0.03 0.45 0.09 -0.55 8.43 8.39 3i1oO1 GLY 40 HA2 -0.03 0.02 0.49 -0.51 4.01 3.98 3i1oO1 GLY 40 HA3 -0.06 0.04 0.34 -0.51 4.01 3.83 3i1oO1 HIS 41 H -0.07 0.19 -0.70 -0.55 8.41 7.28 3i1oO1 HIS 41 HA -0.13 -0.00 0.39 -0.75 4.63 4.14 3i1oO1 HIS 41 HB2 -0.30 -0.06 0.06 -0.04 3.26 2.91 3i1oO1 HIS 41 HB3 -0.51 0.39 0.21 -0.04 3.20 3.24 3i1oO1 HIS 41 HD2 -2.01 0.01 -0.12 -0.04 6.97 4.80 3i1oO1 HIS 41 HE1 -0.33 -0.05 -0.02 -0.04 7.75 7.30 3i1oO1 PHE 42 H -0.07 0.41 0.07 -0.55 8.34 8.19 3i1oO1 PHE 42 HA -0.06 0.19 0.44 -0.75 4.62 4.44 3i1oO1 PHE 42 HB2 0.03 0.04 0.08 -0.04 3.15 3.25 3i1oO1 PHE 42 HB3 0.01 -0.07 0.14 -0.04 3.06 3.09 3i1oO1 PHE 42 HD2 0.07 0.08 0.03 -0.04 7.28 7.42 3i1oO1 PHE 42 HE2 0.10 -0.03 -0.01 -0.04 7.38 7.40 3i1oO1 PHE 42 HZ 0.06 -0.07 -0.38 -0.04 7.32 6.89 3i1oO1 ALA 43 H -0.02 0.14 -0.81 -0.55 8.40 7.16 3i1oO1 ALA 43 HA -0.01 -0.03 0.59 -0.75 4.34 4.13 3i1oO1 ALA 43 HB3 -0.05 0.07 0.12 -0.04 1.41 1.51 3i1oO1 GLU 44 H -0.28 0.37 -0.01 -0.55 8.60 8.13 3i1oO1 GLU 44 HA -0.24 0.04 0.74 -0.75 4.29 4.08 3i1oO1 GLU 44 HB2 -0.31 -0.01 0.12 -0.04 2.09 1.84 3i1oO1 GLU 44 HB3 -0.89 0.11 0.10 -0.04 1.99 1.27 3i1oO1 GLU 44 HG2 -0.75 -0.01 0.07 -0.04 2.34 1.61 3i1oO1 GLU 44 HG3 -0.28 -0.10 0.19 -0.04 2.34 2.11 3i1oO1 HIS 45 H -0.30 0.06 0.11 -0.55 8.41 7.73 3i1oO1 HIS 45 HA -0.07 -0.07 0.36 -0.75 4.63 4.10 3i1oO1 HIS 45 HB2 -0.14 -0.05 0.22 -0.04 3.26 3.25 3i1oO1 HIS 45 HB3 -0.09 -0.03 0.11 -0.04 3.20 3.15 3i1oO1 HIS 45 HD2 -1.00 0.12 -0.17 -0.04 6.97 5.87 3i1oO1 HIS 45 HE1 -0.10 -0.01 -0.01 -0.04 7.75 7.58 3i1oO1 LYS 46 H -0.03 0.10 -0.19 -0.55 8.42 7.75 3i1oO1 LYS 46 HA 0.08 0.26 0.49 -0.75 4.32 4.40 3i1oO1 LYS 46 HB2 -0.02 -0.11 -0.01 -0.04 1.87 1.69 3i1oO1 LYS 46 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.88 3i1oO1 LYS 46 HG2 -0.00 0.45 0.05 -0.04 1.46 1.92 3i1oO1 LYS 46 HG3 -0.04 -0.16 -0.15 -0.04 1.46 1.08 3i1oO1 LYS 46 HD2 -0.01 -0.12 0.02 -0.04 1.69 1.53 3i1oO1 LYS 46 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 3i1oO1 LYS 46 HE2 -0.02 -0.11 0.05 -0.04 2.99 2.86 3i1oO1 LYS 46 HE3 -0.03 0.09 0.11 -0.04 2.99 3.13 3i1oO1 LYS 47 H -0.01 0.02 -0.51 -0.55 8.42 7.36 3i1oO1 LYS 47 HA -0.37 0.18 0.60 -0.75 4.32 3.97 3i1oO1 LYS 47 HB2 -0.01 0.01 0.02 -0.04 1.87 1.84 3i1oO1 LYS 47 HB3 -0.02 0.01 0.16 -0.04 1.79 1.90 3i1oO1 LYS 47 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 3i1oO1 LYS 47 HG3 -0.02 0.05 -0.10 -0.04 1.46 1.35 3i1oO1 LYS 47 HD2 -0.00 -0.14 -0.01 -0.04 1.69 1.50 3i1oO1 LYS 47 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 3i1oO1 LYS 47 HE2 -0.00 0.06 0.00 -0.04 2.99 3.00 3i1oO1 LYS 47 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.94 3i1oO1 ASP 48 H 0.02 0.41 -0.60 -0.55 8.40 7.69 3i1oO1 ASP 48 HA 0.08 0.08 0.52 -0.75 4.63 4.56 3i1oO1 ASP 48 HB2 0.11 0.15 0.14 -0.04 2.71 3.06 3i1oO1 ASP 48 HB3 0.41 0.09 0.18 -0.04 2.70 3.34 3i1oO1 HIS 49 H -0.20 0.50 -0.47 -0.55 8.41 7.69 3i1oO1 HIS 49 HA 0.01 0.07 0.24 -0.75 4.63 4.19 3i1oO1 HIS 49 HB2 0.08 -0.01 0.07 -0.04 3.26 3.36 3i1oO1 HIS 49 HB3 -0.02 0.00 0.01 -0.04 3.20 3.15 3i1oO1 HIS 49 HD2 0.07 0.03 0.09 -0.04 6.97 7.11 3i1oO1 HIS 49 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 3i1oO1 HIS 50 H 0.36 0.12 -0.29 -0.55 8.41 8.05 3i1oO1 HIS 50 HA 0.08 0.06 0.33 -0.75 4.63 4.35 3i1oO1 HIS 50 HB2 0.08 -0.01 0.07 -0.04 3.26 3.36 3i1oO1 HIS 50 HB3 0.06 0.05 -0.04 -0.04 3.20 3.22 3i1oO1 HIS 50 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 3i1oO1 HIS 50 HE1 0.04 0.02 0.00 -0.04 7.75 7.77 3i1oO1 SER 51 H 0.27 0.30 -0.10 -0.55 8.46 8.39 3i1oO1 SER 51 HA 0.17 0.08 0.55 -0.75 4.49 4.53 3i1oO1 SER 51 HB2 0.67 0.11 0.10 -0.04 3.95 4.78 3i1oO1 SER 51 HB3 0.20 0.01 0.06 -0.04 3.93 4.16 3i1oO1 ARG 52 H 0.16 0.41 -0.11 -0.55 8.46 8.36 3i1oO1 ARG 52 HA -0.56 0.03 0.29 -0.75 4.34 3.35 3i1oO1 ARG 52 HB2 -0.47 0.07 0.03 -0.04 1.90 1.49 3i1oO1 ARG 52 HB3 -0.14 0.10 0.08 -0.04 1.80 1.80 3i1oO1 ARG 52 HG2 -0.27 -0.09 -0.03 -0.04 1.67 1.24 3i1oO1 ARG 52 HG3 -0.80 0.02 0.06 -0.04 1.67 0.90 3i1oO1 ARG 52 HD2 -0.11 -0.02 -0.01 -0.04 3.22 3.04 3i1oO1 ARG 52 HD3 -0.19 -0.01 -0.00 -0.04 3.22 2.98 3i1oO1 ARG 53 H 0.00 0.46 -0.31 -0.55 8.46 8.06 3i1oO1 ARG 53 HA -0.04 -0.00 0.46 -0.75 4.34 4.00 3i1oO1 ARG 53 HB2 -0.04 0.05 0.10 -0.04 1.90 1.96 3i1oO1 ARG 53 HB3 -0.02 0.12 0.05 -0.04 1.80 1.91 3i1oO1 ARG 53 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.54 3i1oO1 ARG 53 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.62 3i1oO1 ARG 53 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3i1oO1 ARG 53 HD3 -0.07 0.01 0.00 -0.04 3.22 3.11 3i1oO1 GLY 54 H 0.05 0.40 -0.19 -0.55 8.43 8.15 3i1oO1 GLY 54 HA2 0.03 0.01 0.49 -0.51 4.01 4.02 3i1oO1 GLY 54 HA3 0.06 0.07 0.34 -0.51 4.01 3.97 3i1oO1 LEU 55 H 0.04 0.33 -0.34 -0.55 8.37 7.85 3i1oO1 LEU 55 HA 0.07 0.06 0.55 -0.75 4.35 4.28 3i1oO1 LEU 55 HB2 0.24 0.00 0.05 -0.04 1.64 1.88 3i1oO1 LEU 55 HB3 -0.13 0.20 0.29 -0.04 1.64 1.96 3i1oO1 LEU 55 HG -0.02 -0.07 -0.31 -0.04 1.64 1.20 3i1oO1 LEU 55 HD13 0.14 0.00 0.02 -0.04 0.93 1.05 3i1oO1 LEU 55 HD23 -0.16 0.01 -0.01 -0.04 0.89 0.69 3i1oO1 LEU 56 H -0.05 0.76 0.18 -0.55 8.37 8.72 3i1oO1 LEU 56 HA -0.02 -0.00 0.43 -0.75 4.35 4.01 3i1oO1 LEU 56 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 3i1oO1 LEU 56 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.61 3i1oO1 LEU 56 HG -0.09 0.24 0.10 -0.04 1.64 1.85 3i1oO1 LEU 56 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 3i1oO1 LEU 56 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.80 3i1oO1 ARG 57 H -0.00 0.42 -0.55 -0.55 8.46 7.78 3i1oO1 ARG 57 HA -0.00 -0.00 0.47 -0.75 4.34 4.05 3i1oO1 ARG 57 HB2 -0.00 0.09 0.12 -0.04 1.90 2.07 3i1oO1 ARG 57 HB3 0.01 0.17 0.07 -0.04 1.80 2.02 3i1oO1 ARG 57 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 3i1oO1 ARG 57 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 3i1oO1 ARG 57 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 3i1oO1 ARG 57 HD3 0.01 0.04 0.01 -0.04 3.22 3.23 3i1oO1 MET 58 H 0.01 0.43 -0.38 -0.55 8.47 7.99 3i1oO1 MET 58 HA 0.01 0.05 0.68 -0.75 4.52 4.50 3i1oO1 MET 58 HB2 0.03 0.11 0.17 -0.04 2.15 2.42 3i1oO1 MET 58 HB3 0.02 -0.08 0.08 -0.04 2.03 2.01 3i1oO1 MET 58 HG2 0.02 -0.07 0.06 -0.04 2.63 2.60 3i1oO1 MET 58 HG3 0.04 0.33 0.40 -0.04 2.56 3.28 3i1oO1 MET 58 HE3 0.02 -0.02 -0.00 -0.04 2.10 2.06 3i1oO1 VAL 59 H 0.01 0.51 0.03 -0.55 8.24 8.24 3i1oO1 VAL 59 HA 0.01 0.01 0.41 -0.75 4.13 3.81 3i1oO1 VAL 59 HB -0.00 0.12 0.15 -0.04 2.12 2.35 3i1oO1 VAL 59 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 3i1oO1 VAL 59 HG23 0.00 0.08 0.02 -0.04 0.95 1.02 3i1oO1 SER 60 H 0.00 0.67 -0.14 -0.55 8.46 8.45 3i1oO1 SER 60 HA 0.01 -0.02 0.43 -0.75 4.49 4.16 3i1oO1 SER 60 HB2 0.00 0.09 0.05 -0.04 3.95 4.05 3i1oO1 SER 60 HB3 0.00 -0.06 0.04 -0.04 3.93 3.88 3i1oO1 GLN 61 H 0.01 0.39 -0.38 -0.55 8.47 7.94 3i1oO1 GLN 61 HA 0.01 -0.02 0.43 -0.75 4.36 4.02 3i1oO1 GLN 61 HB2 0.01 0.16 0.28 -0.04 2.15 2.55 3i1oO1 GLN 61 HB3 0.01 -0.08 -0.01 -0.04 2.02 1.90 3i1oO1 GLN 61 HG2 0.00 0.31 0.18 -0.04 2.40 2.85 3i1oO1 GLN 61 HG3 0.00 -0.05 0.06 -0.04 2.39 2.36 3i1oO1 GLN 61 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 3i1oO1 GLN 61 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 3i1oO1 ARG 62 H 0.01 0.87 -0.08 -0.55 8.46 8.72 3i1oO1 ARG 62 HA 0.02 -0.05 0.32 -0.75 4.34 3.87 3i1oO1 ARG 62 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 3i1oO1 ARG 62 HB3 0.02 0.16 0.20 -0.04 1.80 2.13 3i1oO1 ARG 62 HG2 0.02 -0.05 -0.10 -0.04 1.67 1.50 3i1oO1 ARG 62 HG3 0.01 -0.07 0.04 -0.04 1.67 1.61 3i1oO1 ARG 62 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 3i1oO1 ARG 62 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 3i1oO1 ARG 63 H 0.03 0.55 -0.14 -0.55 8.46 8.34 3i1oO1 ARG 63 HA 0.06 -0.04 0.41 -0.75 4.34 4.02 3i1oO1 ARG 63 HB2 0.03 0.12 0.15 -0.04 1.90 2.16 3i1oO1 ARG 63 HB3 0.03 0.04 0.11 -0.04 1.80 1.93 3i1oO1 ARG 63 HG2 0.03 -0.00 -0.02 -0.04 1.67 1.64 3i1oO1 ARG 63 HG3 0.05 -0.08 0.07 -0.04 1.67 1.67 3i1oO1 ARG 63 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 3i1oO1 ARG 63 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 3i1oO1 LYS 64 H 0.03 0.64 0.07 -0.55 8.42 8.60 3i1oO1 LYS 64 HA 0.03 -0.05 0.33 -0.75 4.32 3.88 3i1oO1 LYS 64 HB2 0.01 0.14 0.13 -0.04 1.87 2.11 3i1oO1 LYS 64 HB3 0.01 -0.05 0.05 -0.04 1.79 1.75 3i1oO1 LYS 64 HG2 0.01 -0.07 0.06 -0.04 1.46 1.43 3i1oO1 LYS 64 HG3 0.01 0.11 0.10 -0.04 1.46 1.63 3i1oO1 LYS 64 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 3i1oO1 LYS 64 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 3i1oO1 LYS 64 HE2 -0.00 -0.00 -0.12 -0.04 2.99 2.82 3i1oO1 LYS 64 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 3i1oO1 LEU 65 H 0.05 0.51 -0.60 -0.55 8.37 7.79 3i1oO1 LEU 65 HA 0.12 0.02 0.66 -0.75 4.35 4.39 3i1oO1 LEU 65 HB2 0.05 0.25 0.13 -0.04 1.64 2.03 3i1oO1 LEU 65 HB3 0.09 -0.12 -0.01 -0.04 1.64 1.55 3i1oO1 LEU 65 HG 0.03 -0.02 -0.04 -0.04 1.64 1.56 3i1oO1 LEU 65 HD13 0.02 0.03 -0.15 -0.04 0.93 0.79 3i1oO1 LEU 65 HD23 0.06 -0.03 0.04 -0.04 0.89 0.91 3i1oO1 LEU 66 H 0.10 0.65 0.20 -0.55 8.37 8.77 3i1oO1 LEU 66 HA 0.21 -0.04 0.42 -0.75 4.35 4.19 3i1oO1 LEU 66 HB2 0.14 0.06 0.30 -0.04 1.64 2.09 3i1oO1 LEU 66 HB3 0.40 -0.06 -0.02 -0.04 1.64 1.91 3i1oO1 LEU 66 HG 0.09 0.19 0.01 -0.04 1.64 1.89 3i1oO1 LEU 66 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.00 3i1oO1 LEU 66 HD23 0.09 -0.03 -0.01 -0.04 0.89 0.90 3i1oO1 ASP 67 H 0.06 0.68 0.04 -0.55 8.40 8.64 3i1oO1 ASP 67 HA -0.09 -0.02 0.27 -0.75 4.63 4.04 3i1oO1 ASP 67 HB2 0.04 0.08 -0.01 -0.04 2.71 2.78 3i1oO1 ASP 67 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.63 3i1oO1 TYR 68 H 0.16 0.31 -0.61 -0.55 8.29 7.61 3i1oO1 TYR 68 HA -0.01 0.00 0.55 -0.75 4.56 4.34 3i1oO1 TYR 68 HB2 0.00 0.05 0.18 -0.04 3.06 3.25 3i1oO1 TYR 68 HB3 0.01 0.23 0.30 -0.04 2.98 3.48 3i1oO1 TYR 68 HD2 0.01 0.02 0.08 -0.04 7.15 7.21 3i1oO1 TYR 68 HE2 0.01 -0.02 0.01 -0.04 6.85 6.80 3i1oO1 LEU 69 H 0.11 0.74 0.21 -0.55 8.37 8.88 3i1oO1 LEU 69 HA -0.33 -0.08 0.37 -0.75 4.35 3.56 3i1oO1 LEU 69 HB2 0.07 -0.06 0.14 -0.04 1.64 1.76 3i1oO1 LEU 69 HB3 0.14 0.13 0.15 -0.04 1.64 2.01 3i1oO1 LEU 69 HG 0.08 -0.09 -0.02 -0.04 1.64 1.56 3i1oO1 LEU 69 HD13 0.21 0.02 -0.18 -0.04 0.93 0.94 3i1oO1 LEU 69 HD23 -0.00 -0.02 0.07 -0.04 0.89 0.91 3i1oO1 LYS 70 H -0.11 0.35 -1.07 -0.55 8.42 7.03 3i1oO1 LYS 70 HA -0.15 0.01 0.60 -0.75 4.32 4.04 3i1oO1 LYS 70 HB2 -0.90 -0.03 -0.13 -0.04 1.87 0.77 3i1oO1 LYS 70 HB3 -0.33 0.20 0.03 -0.04 1.79 1.66 3i1oO1 LYS 70 HG2 -0.32 -0.00 -0.10 -0.04 1.46 0.99 3i1oO1 LYS 70 HG3 -0.82 -0.07 0.03 -0.04 1.46 0.56 3i1oO1 LYS 70 HD2 -1.08 -0.04 -0.08 -0.04 1.69 0.45 3i1oO1 LYS 70 HD3 -0.37 0.03 -0.05 -0.04 1.68 1.24 3i1oO1 LYS 70 HE2 -0.18 0.00 -0.03 -0.04 2.99 2.74 3i1oO1 LYS 70 HE3 -0.22 -0.03 -0.03 -0.04 2.99 2.68 3i1oO1 ARG 71 H -0.14 0.58 0.17 -0.55 8.46 8.52 3i1oO1 ARG 71 HA -0.08 0.07 0.67 -0.75 4.34 4.23 3i1oO1 ARG 71 HB2 -0.06 0.05 0.20 -0.04 1.90 2.05 3i1oO1 ARG 71 HB3 -0.04 -0.05 0.08 -0.04 1.80 1.74 3i1oO1 ARG 71 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.56 3i1oO1 ARG 71 HG3 -0.06 0.26 0.17 -0.04 1.67 1.99 3i1oO1 ARG 71 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.16 3i1oO1 ARG 71 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 3i1oO1 LYS 72 H -0.26 0.43 -0.02 -0.55 8.42 8.02 3i1oO1 LYS 72 HA -0.10 0.06 0.34 -0.75 4.32 3.86 3i1oO1 LYS 72 HB2 -0.47 0.03 0.03 -0.04 1.87 1.42 3i1oO1 LYS 72 HB3 -0.19 -0.02 -0.03 -0.04 1.79 1.52 3i1oO1 LYS 72 HG2 -0.31 0.01 0.01 -0.04 1.46 1.12 3i1oO1 LYS 72 HG3 -0.35 -0.04 -0.00 -0.04 1.46 1.03 3i1oO1 LYS 72 HD2 -0.04 -0.01 0.07 -0.04 1.69 1.67 3i1oO1 LYS 72 HD3 -0.04 0.03 0.04 -0.04 1.68 1.67 3i1oO1 LYS 72 HE2 0.11 0.00 0.00 -0.04 2.99 3.06 3i1oO1 LYS 72 HE3 0.12 -0.02 0.01 -0.04 2.99 3.06 3i1oO1 ASP 73 H -0.08 0.20 -0.73 -0.55 8.40 7.24 3i1oO1 ASP 73 HA -0.03 0.04 0.44 -0.75 4.63 4.33 3i1oO1 ASP 73 HB2 -0.03 0.25 -0.19 -0.04 2.71 2.70 3i1oO1 ASP 73 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.62 3i1oO1 VAL 74 H -0.01 0.21 0.10 -0.55 8.24 7.99 3i1oO1 VAL 74 HA 0.02 0.20 0.39 -0.75 4.13 3.99 3i1oO1 VAL 74 HB 0.01 -0.05 0.13 -0.04 2.12 2.18 3i1oO1 VAL 74 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 3i1oO1 VAL 74 HG23 -0.02 0.05 0.14 -0.04 0.95 1.08 3i1oO1 ALA 75 H 0.02 0.11 -0.08 -0.55 8.40 7.91 3i1oO1 ALA 75 HA 0.03 0.06 0.28 -0.75 4.34 3.96 3i1oO1 ALA 75 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3i1oO1 ARG 76 H 0.03 0.21 -0.30 -0.55 8.46 7.85 3i1oO1 ARG 76 HA 0.02 0.10 0.55 -0.75 4.34 4.26 3i1oO1 ARG 76 HB2 0.02 0.11 0.11 -0.04 1.90 2.10 3i1oO1 ARG 76 HB3 0.03 -0.02 0.00 -0.04 1.80 1.77 3i1oO1 ARG 76 HG2 0.02 0.04 0.03 -0.04 1.67 1.72 3i1oO1 ARG 76 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 3i1oO1 ARG 76 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 3i1oO1 ARG 76 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 3i1oO1 TYR 77 H 0.14 0.46 -0.00 -0.55 8.29 8.34 3i1oO1 TYR 77 HA 0.01 0.01 0.52 -0.75 4.56 4.34 3i1oO1 TYR 77 HB2 -0.02 0.20 -0.03 -0.04 3.06 3.17 3i1oO1 TYR 77 HB3 -0.01 0.14 0.27 -0.04 2.98 3.33 3i1oO1 TYR 77 HD2 0.00 0.03 -0.13 -0.04 7.15 7.01 3i1oO1 TYR 77 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 3i1oO1 THR 78 H 0.17 0.65 0.04 -0.55 8.28 8.59 3i1oO1 THR 78 HA -0.06 -0.02 0.28 -0.75 4.39 3.84 3i1oO1 THR 78 HB 0.04 -0.01 0.05 -0.04 4.32 4.35 3i1oO1 THR 78 HG23 0.15 0.04 0.01 -0.04 1.22 1.39 3i1oO1 GLN 79 H -0.01 0.24 -0.66 -0.55 8.47 7.50 3i1oO1 GLN 79 HA -0.02 0.07 0.65 -0.75 4.36 4.30 3i1oO1 GLN 79 HB2 0.00 0.06 0.21 -0.04 2.15 2.38 3i1oO1 GLN 79 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.95 3i1oO1 GLN 79 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 3i1oO1 GLN 79 HG3 -0.00 0.10 0.03 -0.04 2.39 2.48 3i1oO1 GLN 79 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 3i1oO1 GLN 79 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3i1oO1 LEU 80 H -0.09 0.50 -0.21 -0.55 8.37 8.03 3i1oO1 LEU 80 HA 0.08 0.11 0.51 -0.75 4.35 4.30 3i1oO1 LEU 80 HB2 -0.04 0.20 0.27 -0.04 1.64 2.03 3i1oO1 LEU 80 HB3 -0.16 -0.08 0.15 -0.04 1.64 1.50 3i1oO1 LEU 80 HG 0.11 -0.02 0.06 -0.04 1.64 1.75 3i1oO1 LEU 80 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3i1oO1 LEU 80 HD23 0.17 0.01 -0.04 -0.04 0.89 0.98 3i1oO1 ILE 81 H -0.31 0.44 0.06 -0.55 8.25 7.89 3i1oO1 ILE 81 HA -0.09 -0.02 0.28 -0.75 4.18 3.60 3i1oO1 ILE 81 HB -0.10 0.06 -0.21 -0.04 1.89 1.60 3i1oO1 ILE 81 HG12 -0.43 0.14 -0.00 -0.04 1.49 1.15 3i1oO1 ILE 81 HG13 -0.13 0.10 -0.13 -0.04 1.21 1.01 3i1oO1 ILE 81 HG23 -0.32 -0.01 -0.05 -0.04 0.93 0.50 3i1oO1 ILE 81 HD13 -0.08 0.00 -0.11 -0.04 0.88 0.64 3i1oO1 GLU 82 H -0.08 0.24 -0.55 -0.55 8.60 7.67 3i1oO1 GLU 82 HA -0.02 0.02 0.41 -0.75 4.29 3.95 3i1oO1 GLU 82 HB2 -0.03 0.17 0.18 -0.04 2.09 2.38 3i1oO1 GLU 82 HB3 -0.03 0.07 0.04 -0.04 1.99 2.02 3i1oO1 GLU 82 HG2 -0.02 0.01 -0.24 -0.04 2.34 2.05 3i1oO1 GLU 82 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.26 3i1oO1 ARG 83 H 0.01 0.39 -0.50 -0.55 8.46 7.81 3i1oO1 ARG 83 HA 0.02 0.10 0.64 -0.75 4.34 4.34 3i1oO1 ARG 83 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.90 3i1oO1 ARG 83 HB3 0.05 0.09 0.19 -0.04 1.80 2.09 3i1oO1 ARG 83 HG2 0.01 -0.03 0.21 -0.04 1.67 1.81 3i1oO1 ARG 83 HG3 -0.05 -0.04 0.10 -0.04 1.67 1.65 3i1oO1 ARG 83 HD2 -0.49 -0.04 0.01 -0.04 3.22 2.66 3i1oO1 ARG 83 HD3 -0.19 -0.03 0.02 -0.04 3.22 2.98 3i1oO1 LEU 84 H 0.03 0.19 -0.47 -0.55 8.37 7.57 3i1oO1 LEU 84 HA 0.08 0.13 0.66 -0.75 4.35 4.46 3i1oO1 LEU 84 HB2 0.01 -0.03 -0.08 -0.04 1.64 1.50 3i1oO1 LEU 84 HB3 -0.00 -0.09 0.02 -0.04 1.64 1.53 3i1oO1 LEU 84 HG 0.22 0.14 -0.33 -0.04 1.64 1.63 3i1oO1 LEU 84 HD13 -0.18 -0.05 -0.11 -0.04 0.93 0.55 3i1oO1 LEU 84 HD23 0.03 0.01 0.15 -0.04 0.89 1.04 3i1oO1 GLY 85 H 0.01 0.37 0.12 -0.55 8.43 8.38 3i1oO1 GLY 85 HA2 0.00 0.05 0.34 -0.51 4.01 3.90 3i1oO1 GLY 85 HA3 0.01 0.02 0.40 -0.51 4.01 3.94 3i1oO1 LEU 86 H -0.01 -0.00 -0.31 -0.55 8.37 7.50 3i1oO1 LEU 86 HA 0.00 0.12 0.25 -0.75 4.35 3.97 3i1oO1 LEU 86 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 3i1oO1 LEU 86 HB3 0.00 -0.16 0.12 -0.04 1.64 1.55 3i1oO1 LEU 86 HG -0.01 0.04 -0.23 -0.04 1.64 1.39 3i1oO1 LEU 86 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3i1oO1 LEU 86 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 3i1oO1 ARG 87 H 0.02 0.04 0.04 -0.55 8.46 8.00 3i1oO1 ARG 87 HA 0.05 -0.06 0.34 -0.75 4.34 3.92 3i1oO1 ARG 87 HB2 0.03 -0.09 -0.18 -0.04 1.90 1.61 3i1oO1 ARG 87 HB3 0.03 0.12 0.14 -0.04 1.80 2.06 3i1oO1 ARG 87 HG2 0.13 -0.01 -0.04 -0.04 1.67 1.71 3i1oO1 ARG 87 HG3 0.07 0.04 -0.07 -0.04 1.67 1.67 3i1oO1 ARG 87 HD2 0.08 -0.03 0.06 -0.04 3.22 3.29 3i1oO1 ARG 87 HD3 0.20 -0.04 -0.01 -0.04 3.22 3.33 3i1oO1 ARG 88 H 0.03 0.05 -0.05 -0.55 8.46 7.93 3i1oO1 ARG 88 HA 0.02 0.26 0.09 -0.75 4.34 3.94 3i1oO1 ARG 88 HB2 0.02 -0.01 0.05 -0.04 1.90 1.91 3i1oO1 ARG 88 HB3 0.01 0.06 0.01 -0.04 1.80 1.84 3i1oO1 ARG 88 HG2 0.02 -0.10 0.03 -0.04 1.67 1.58 3i1oO1 ARG 88 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 3i1oO1 ARG 88 HD2 0.01 0.08 -0.09 -0.04 3.22 3.18 3i1oO1 ARG 88 HD3 0.01 0.01 -0.36 -0.04 3.22 2.84