============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 -94.861-131.983 -5.744 -99.200 -91.000 PHE 5 1.000 -97.096-130.013 6.017 -99.200 -91.000 HIS 12 0.900 -94.873-125.254 5.545 -99.200 -91.000 PHE 35 1.000 -97.935-131.696 9.858 -99.200 -91.000 PHE 53 1.000 -107.935-129.456 4.049 -99.200 -91.000 HIS 66 0.900 -90.612-128.441 20.277 -99.200 -91.000 PHE 77 1.000 -83.874 -91.387 15.428 -99.200 -91.000 HIS 82 0.900 -86.489 -85.800 23.952 -99.200 -91.000 TYR 83 0.840 -91.386 -92.801 19.863 -99.200 -91.000 HIS 89 0.900 -90.343-111.753 18.356 -99.200 -91.000 TRP 92 1.040 -90.506-120.009 21.929 -99.200 -91.000 TRP6 92 1.020 -89.083-121.654 22.848 -99.200 -91.000 PHE 93 1.000 -86.544-123.323 15.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1rR1 MET 1 HA -0.09 0.10 0.29 -0.75 4.52 4.07 3i1rR1 MET 1 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.20 3i1rR1 MET 1 HB3 0.02 -0.03 0.15 -0.04 2.03 2.12 3i1rR1 MET 1 HG2 -0.00 -0.00 0.07 -0.04 2.63 2.66 3i1rR1 MET 1 HG3 0.01 -0.08 0.02 -0.04 2.56 2.46 3i1rR1 MET 1 HE3 -0.02 -0.02 0.05 -0.04 2.10 2.06 3i1rR1 TYR 2 H -0.41 0.11 0.23 -0.55 8.29 7.66 3i1rR1 TYR 2 HA 0.02 0.28 1.15 -0.75 4.56 5.26 3i1rR1 TYR 2 HB2 0.04 -0.06 0.13 -0.04 3.06 3.13 3i1rR1 TYR 2 HB3 0.03 0.05 -0.25 -0.04 2.98 2.77 3i1rR1 TYR 2 HD2 0.03 0.07 -0.30 -0.04 7.15 6.91 3i1rR1 TYR 2 HE2 0.02 0.01 -0.15 -0.04 6.85 6.69 3i1rR1 ALA 3 H 0.22 0.64 0.46 -0.55 8.40 9.17 3i1rR1 ALA 3 HA 0.12 0.43 0.93 -0.75 4.34 5.05 3i1rR1 ALA 3 HB3 0.05 -0.03 0.06 -0.04 1.41 1.44 3i1rR1 VAL 4 H 0.17 0.25 0.34 -0.55 8.24 8.45 3i1rR1 VAL 4 HA 0.22 0.60 1.12 -0.75 4.13 5.32 3i1rR1 VAL 4 HB 0.09 -0.05 -0.09 -0.04 2.12 2.02 3i1rR1 VAL 4 HG13 0.13 0.00 -0.19 -0.04 0.97 0.88 3i1rR1 VAL 4 HG23 0.13 -0.01 -0.07 -0.04 0.95 0.95 3i1rR1 PHE 5 H 0.12 0.30 0.31 -0.55 8.34 8.51 3i1rR1 PHE 5 HA 0.03 0.10 0.87 -0.75 4.62 4.87 3i1rR1 PHE 5 HB2 -0.10 0.09 0.06 -0.04 3.15 3.16 3i1rR1 PHE 5 HB3 -0.05 -0.02 -0.35 -0.04 3.06 2.61 3i1rR1 PHE 5 HD2 -0.39 0.11 -0.14 -0.04 7.28 6.82 3i1rR1 PHE 5 HE2 -1.37 0.02 -0.18 -0.04 7.38 5.81 3i1rR1 PHE 5 HZ -0.57 0.00 -0.19 -0.04 7.32 6.52 3i1rR1 GLN 6 H 0.09 0.24 0.20 -0.55 8.47 8.45 3i1rR1 GLN 6 HA -0.11 0.17 0.65 -0.75 4.36 4.31 3i1rR1 GLN 6 HB2 0.08 0.00 0.04 -0.04 2.15 2.23 3i1rR1 GLN 6 HB3 0.08 0.06 0.05 -0.04 2.02 2.17 3i1rR1 GLN 6 HG2 0.07 0.07 -0.09 -0.04 2.40 2.40 3i1rR1 GLN 6 HG3 0.01 -0.23 -0.01 -0.04 2.39 2.13 3i1rR1 GLN 6 HE21 -0.00 0.15 -0.32 -0.04 6.97 6.76 3i1rR1 GLN 6 HE22 0.01 -0.20 -0.23 -0.04 7.69 7.23 3i1rR1 SER 7 H -0.06 0.05 0.28 -0.55 8.46 8.19 3i1rR1 SER 7 HA 0.07 0.12 0.56 -0.75 4.49 4.50 3i1rR1 SER 7 HB2 -0.26 0.07 -0.06 -0.04 3.95 3.66 3i1rR1 SER 7 HB3 -0.49 0.04 -0.13 -0.04 3.93 3.31 3i1rR1 GLY 8 H 0.05 0.28 0.33 -0.55 8.43 8.54 3i1rR1 GLY 8 HA2 0.05 0.29 0.84 -0.51 4.01 4.68 3i1rR1 GLY 8 HA3 0.06 -0.01 0.44 -0.51 4.01 3.99 3i1rR1 GLY 9 H 0.02 -0.02 0.02 -0.55 8.43 7.90 3i1rR1 GLY 9 HA2 0.02 0.03 0.33 -0.51 4.01 3.87 3i1rR1 GLY 9 HA3 0.02 0.25 0.74 -0.51 4.01 4.50 3i1rR1 LYS 10 H -0.01 -0.18 0.28 -0.55 8.42 7.96 3i1rR1 LYS 10 HA -0.09 0.18 0.72 -0.75 4.32 4.38 3i1rR1 LYS 10 HB2 -0.17 0.01 0.00 -0.04 1.87 1.66 3i1rR1 LYS 10 HB3 -0.18 0.07 0.11 -0.04 1.79 1.75 3i1rR1 LYS 10 HG2 -0.05 0.06 -0.10 -0.04 1.46 1.32 3i1rR1 LYS 10 HG3 -0.04 0.22 -0.56 -0.04 1.46 1.04 3i1rR1 LYS 10 HD2 0.01 -0.34 -0.64 -0.04 1.69 0.68 3i1rR1 LYS 10 HD3 0.02 0.01 -0.08 -0.04 1.68 1.59 3i1rR1 LYS 10 HE2 0.01 0.06 -0.17 -0.04 2.99 2.85 3i1rR1 LYS 10 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 3i1rR1 GLN 11 H -0.21 0.15 0.15 -0.55 8.47 8.01 3i1rR1 GLN 11 HA -0.15 0.36 0.77 -0.75 4.36 4.58 3i1rR1 GLN 11 HB2 -0.11 0.03 0.00 -0.04 2.15 2.03 3i1rR1 GLN 11 HB3 -0.06 -0.07 -0.03 -0.04 2.02 1.82 3i1rR1 GLN 11 HG2 -0.01 -0.03 -0.26 -0.04 2.40 2.06 3i1rR1 GLN 11 HG3 -0.05 -0.10 -0.20 -0.04 2.39 1.99 3i1rR1 GLN 11 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 3i1rR1 GLN 11 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 3i1rR1 HIS 12 H -0.06 0.05 0.22 -0.55 8.41 8.08 3i1rR1 HIS 12 HA -0.09 0.08 0.62 -0.75 4.63 4.49 3i1rR1 HIS 12 HB2 -0.16 -0.06 -0.03 -0.04 3.26 2.97 3i1rR1 HIS 12 HB3 -0.07 0.12 0.03 -0.04 3.20 3.24 3i1rR1 HIS 12 HD2 -0.09 0.00 -0.02 -0.04 6.97 6.82 3i1rR1 HIS 12 HE1 -0.29 -0.17 -0.02 -0.04 7.75 7.22 3i1rR1 ARG 13 H 0.00 0.12 0.14 -0.55 8.46 8.17 3i1rR1 ARG 13 HA 0.11 0.22 0.91 -0.75 4.34 4.82 3i1rR1 ARG 13 HB2 -0.08 -0.05 0.06 -0.04 1.90 1.79 3i1rR1 ARG 13 HB3 -0.08 -0.01 0.05 -0.04 1.80 1.73 3i1rR1 ARG 13 HG2 -0.12 0.04 -0.21 -0.04 1.67 1.34 3i1rR1 ARG 13 HG3 -0.11 0.01 -0.02 -0.04 1.67 1.50 3i1rR1 ARG 13 HD2 -0.92 0.04 -0.12 -0.04 3.22 2.18 3i1rR1 ARG 13 HD3 -0.87 -0.03 -0.09 -0.04 3.22 2.19 3i1rR1 VAL 14 H 0.16 0.36 0.32 -0.55 8.24 8.53 3i1rR1 VAL 14 HA 0.08 0.09 0.71 -0.75 4.13 4.26 3i1rR1 VAL 14 HB 0.24 0.01 -0.78 -0.04 2.12 1.54 3i1rR1 VAL 14 HG13 0.08 -0.00 -0.26 -0.04 0.97 0.75 3i1rR1 VAL 14 HG23 0.11 0.02 -0.11 -0.04 0.95 0.94 3i1rR1 SER 15 H 0.07 0.21 0.17 -0.55 8.46 8.37 3i1rR1 SER 15 HA 0.08 0.21 0.96 -0.75 4.49 5.00 3i1rR1 SER 15 HB2 0.05 -0.03 -0.06 -0.04 3.95 3.87 3i1rR1 SER 15 HB3 0.07 0.21 0.18 -0.04 3.93 4.35 3i1rR1 GLU 16 H 0.03 0.24 0.13 -0.55 8.60 8.45 3i1rR1 GLU 16 HA 0.01 -0.00 0.30 -0.75 4.29 3.85 3i1rR1 GLU 16 HB2 0.01 0.07 -0.15 -0.04 2.09 1.98 3i1rR1 GLU 16 HB3 0.01 0.02 -0.12 -0.04 1.99 1.85 3i1rR1 GLU 16 HG2 0.01 -0.03 0.14 -0.04 2.34 2.43 3i1rR1 GLU 16 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 3i1rR1 GLY 17 H 0.02 0.70 0.47 -0.55 8.43 9.07 3i1rR1 GLY 17 HA2 0.02 -0.03 0.42 -0.51 4.01 3.91 3i1rR1 GLY 17 HA3 0.02 0.08 0.86 -0.51 4.01 4.46 3i1rR1 GLN 18 H 0.03 0.33 0.13 -0.55 8.47 8.41 3i1rR1 GLN 18 HA 0.02 0.05 0.68 -0.75 4.36 4.36 3i1rR1 GLN 18 HB2 0.03 -0.01 0.00 -0.04 2.15 2.12 3i1rR1 GLN 18 HB3 0.04 0.19 0.18 -0.04 2.02 2.38 3i1rR1 GLN 18 HG2 0.04 0.02 -0.34 -0.04 2.40 2.08 3i1rR1 GLN 18 HG3 0.03 0.02 0.01 -0.04 2.39 2.40 3i1rR1 GLN 18 HE21 0.05 0.02 -0.05 -0.04 6.97 6.95 3i1rR1 GLN 18 HE22 0.04 0.13 0.01 -0.04 7.69 7.83 3i1rR1 THR 19 H 0.02 0.12 0.21 -0.55 8.28 8.08 3i1rR1 THR 19 HA 0.04 0.30 1.10 -0.75 4.39 5.08 3i1rR1 THR 19 HB 0.02 -0.06 0.11 -0.04 4.32 4.34 3i1rR1 THR 19 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 3i1rR1 VAL 20 H 0.04 0.48 0.30 -0.55 8.24 8.52 3i1rR1 VAL 20 HA 0.02 0.24 1.05 -0.75 4.13 4.68 3i1rR1 VAL 20 HB 0.02 0.01 0.03 -0.04 2.12 2.13 3i1rR1 VAL 20 HG13 0.05 0.03 -0.27 -0.04 0.97 0.74 3i1rR1 VAL 20 HG23 -0.06 -0.02 -0.45 -0.04 0.95 0.38 3i1rR1 ARG 21 H 0.01 0.18 0.14 -0.55 8.46 8.23 3i1rR1 ARG 21 HA 0.03 0.18 0.76 -0.75 4.34 4.57 3i1rR1 ARG 21 HB2 -0.07 -0.01 0.02 -0.04 1.90 1.79 3i1rR1 ARG 21 HB3 -0.02 -0.02 0.09 -0.04 1.80 1.80 3i1rR1 ARG 21 HG2 -0.00 0.04 -0.18 -0.04 1.67 1.49 3i1rR1 ARG 21 HG3 -0.16 0.02 -0.15 -0.04 1.67 1.34 3i1rR1 ARG 21 HD2 -0.19 -0.02 -0.08 -0.04 3.22 2.89 3i1rR1 ARG 21 HD3 -0.68 0.01 -0.14 -0.04 3.22 2.37 3i1rR1 LEU 22 H 0.08 0.72 0.33 -0.55 8.37 8.95 3i1rR1 LEU 22 HA 0.04 0.15 0.96 -0.75 4.35 4.74 3i1rR1 LEU 22 HB2 0.07 0.03 -0.08 -0.04 1.64 1.62 3i1rR1 LEU 22 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.52 3i1rR1 LEU 22 HG 0.00 0.02 -0.32 -0.04 1.64 1.29 3i1rR1 LEU 22 HD13 0.23 -0.02 -0.18 -0.04 0.93 0.92 3i1rR1 LEU 22 HD23 -0.46 0.02 -0.24 -0.04 0.89 0.18 3i1rR1 GLU 23 H 0.08 0.02 0.11 -0.55 8.60 8.26 3i1rR1 GLU 23 HA 0.13 0.09 0.48 -0.75 4.29 4.24 3i1rR1 GLU 23 HB2 0.07 -0.03 0.19 -0.04 2.09 2.28 3i1rR1 GLU 23 HB3 0.08 0.04 0.06 -0.04 1.99 2.12 3i1rR1 GLU 23 HG2 0.08 -0.08 0.11 -0.04 2.34 2.40 3i1rR1 GLU 23 HG3 0.06 0.22 0.16 -0.04 2.34 2.74 3i1rR1 LYS 24 H 0.13 0.11 0.05 -0.55 8.42 8.15 3i1rR1 LYS 24 HA 0.01 -0.08 0.19 -0.75 4.32 3.69 3i1rR1 LYS 24 HB2 0.13 -0.06 -0.02 -0.04 1.87 1.88 3i1rR1 LYS 24 HB3 0.01 -0.00 0.02 -0.04 1.79 1.77 3i1rR1 LYS 24 HG2 -0.05 0.18 -0.25 -0.04 1.46 1.30 3i1rR1 LYS 24 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 3i1rR1 LYS 24 HD2 -0.38 0.04 -0.10 -0.04 1.69 1.21 3i1rR1 LYS 24 HD3 -0.59 -0.06 -0.02 -0.04 1.68 0.97 3i1rR1 LYS 24 HE2 -0.11 -0.03 -0.06 -0.04 2.99 2.75 3i1rR1 LYS 24 HE3 -0.11 0.00 -0.24 -0.04 2.99 2.60 3i1rR1 LEU 25 H -0.08 0.11 0.12 -0.55 8.37 7.97 3i1rR1 LEU 25 HA 0.02 0.19 0.89 -0.75 4.35 4.70 3i1rR1 LEU 25 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 3i1rR1 LEU 25 HB3 0.03 -0.18 -0.00 -0.04 1.64 1.45 3i1rR1 LEU 25 HG 0.08 -0.04 0.00 -0.04 1.64 1.64 3i1rR1 LEU 25 HD13 0.08 0.09 -0.23 -0.04 0.93 0.83 3i1rR1 LEU 25 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.87 3i1rR1 ASP 26 H 0.01 0.15 0.12 -0.55 8.40 8.14 3i1rR1 ASP 26 HA 0.01 0.14 0.42 -0.75 4.63 4.44 3i1rR1 ASP 26 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.71 3i1rR1 ASP 26 HB3 -0.02 -0.00 0.03 -0.04 2.70 2.67 3i1rR1 ILE 27 H 0.03 -0.05 -0.28 -0.55 8.25 7.40 3i1rR1 ILE 27 HA 0.00 -0.02 0.41 -0.75 4.18 3.82 3i1rR1 ILE 27 HB 0.05 0.06 -0.08 -0.04 1.89 1.89 3i1rR1 ILE 27 HG12 0.01 -0.10 0.01 -0.04 1.49 1.36 3i1rR1 ILE 27 HG13 -0.04 0.01 -0.05 -0.04 1.21 1.09 3i1rR1 ILE 27 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3i1rR1 ILE 27 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 3i1rR1 ALA 28 H -0.01 0.01 0.17 -0.55 8.40 8.02 3i1rR1 ALA 28 HA -0.09 0.19 0.39 -0.75 4.34 4.07 3i1rR1 ALA 28 HB3 -0.04 -0.03 0.16 -0.04 1.41 1.47 3i1rR1 THR 29 H -0.06 0.14 0.15 -0.55 8.28 7.96 3i1rR1 THR 29 HA 0.05 0.14 0.07 -0.75 4.39 3.89 3i1rR1 THR 29 HB -0.02 0.04 0.04 -0.04 4.32 4.35 3i1rR1 THR 29 HG23 0.03 -0.01 0.15 -0.04 1.22 1.35 3i1rR1 GLY 30 H 0.01 -0.15 -0.29 -0.55 8.43 7.46 3i1rR1 GLY 30 HA2 0.04 0.47 0.63 -0.51 4.01 4.64 3i1rR1 GLY 30 HA3 0.02 -0.02 0.37 -0.51 4.01 3.87 3i1rR1 GLU 31 H 0.02 0.00 -0.09 -0.55 8.60 7.98 3i1rR1 GLU 31 HA -0.01 0.18 0.51 -0.75 4.29 4.22 3i1rR1 GLU 31 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 3i1rR1 GLU 31 HB3 -0.02 -0.07 0.23 -0.04 1.99 2.09 3i1rR1 GLU 31 HG2 -0.01 0.09 -0.00 -0.04 2.34 2.37 3i1rR1 GLU 31 HG3 -0.01 -0.15 0.01 -0.04 2.34 2.15 3i1rR1 THR 32 H -0.03 0.20 0.18 -0.55 8.28 8.09 3i1rR1 THR 32 HA -0.03 0.19 1.12 -0.75 4.39 4.91 3i1rR1 THR 32 HB -0.04 -0.01 0.05 -0.04 4.32 4.27 3i1rR1 THR 32 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 3i1rR1 VAL 33 H -0.10 0.94 0.46 -0.55 8.24 8.98 3i1rR1 VAL 33 HA -0.17 0.19 0.99 -0.75 4.13 4.39 3i1rR1 VAL 33 HB -0.38 -0.00 0.05 -0.04 2.12 1.74 3i1rR1 VAL 33 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.74 3i1rR1 VAL 33 HG23 -0.65 0.02 -0.21 -0.04 0.95 0.06 3i1rR1 GLU 34 H -0.30 0.22 0.13 -0.55 8.60 8.11 3i1rR1 GLU 34 HA -0.20 0.23 1.03 -0.75 4.29 4.60 3i1rR1 GLU 34 HB2 -0.12 -0.01 -0.08 -0.04 2.09 1.84 3i1rR1 GLU 34 HB3 -0.12 -0.00 0.14 -0.04 1.99 1.97 3i1rR1 GLU 34 HG2 -0.07 0.01 -0.21 -0.04 2.34 2.03 3i1rR1 GLU 34 HG3 -0.08 -0.02 -0.12 -0.04 2.34 2.09 3i1rR1 PHE 35 H -0.16 0.85 0.26 -0.55 8.34 8.73 3i1rR1 PHE 35 HA -0.04 0.12 0.83 -0.75 4.62 4.78 3i1rR1 PHE 35 HB2 -0.31 -0.06 0.24 -0.04 3.15 2.97 3i1rR1 PHE 35 HB3 -0.05 0.02 0.03 -0.04 3.06 3.03 3i1rR1 PHE 35 HD2 -0.14 0.02 -0.08 -0.04 7.28 7.04 3i1rR1 PHE 35 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.26 3i1rR1 PHE 35 HZ 0.12 0.01 -0.15 -0.04 7.32 7.27 3i1rR1 ALA 36 H -0.00 0.27 0.10 -0.55 8.40 8.22 3i1rR1 ALA 36 HA -0.03 0.10 0.38 -0.75 4.34 4.03 3i1rR1 ALA 36 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43 3i1rR1 GLU 37 H -0.05 0.01 -0.61 -0.55 8.60 7.40 3i1rR1 GLU 37 HA -0.28 0.31 0.80 -0.75 4.29 4.37 3i1rR1 GLU 37 HB2 -1.89 -0.04 0.10 -0.04 2.09 0.22 3i1rR1 GLU 37 HB3 -0.87 0.12 -0.03 -0.04 1.99 1.16 3i1rR1 GLU 37 HG2 -0.39 0.02 -0.00 -0.04 2.34 1.93 3i1rR1 GLU 37 HG3 -0.21 -0.04 -0.10 -0.04 2.34 1.95 3i1rR1 VAL 38 H -0.01 0.25 -0.12 -0.55 8.24 7.81 3i1rR1 VAL 38 HA 0.13 0.16 0.79 -0.75 4.13 4.45 3i1rR1 VAL 38 HB 0.07 0.06 0.11 -0.04 2.12 2.32 3i1rR1 VAL 38 HG13 -0.00 0.04 -0.21 -0.04 0.97 0.76 3i1rR1 VAL 38 HG23 0.06 -0.06 -0.19 -0.04 0.95 0.71 3i1rR1 LEU 39 H 0.17 0.58 0.35 -0.55 8.37 8.93 3i1rR1 LEU 39 HA 0.22 0.12 1.10 -0.75 4.35 5.03 3i1rR1 LEU 39 HB2 0.12 0.03 0.24 -0.04 1.64 1.99 3i1rR1 LEU 39 HB3 0.25 -0.09 0.15 -0.04 1.64 1.91 3i1rR1 LEU 39 HG 0.15 0.01 -0.06 -0.04 1.64 1.70 3i1rR1 LEU 39 HD13 0.13 0.00 -0.03 -0.04 0.93 0.98 3i1rR1 LEU 39 HD23 0.32 -0.08 0.00 -0.04 0.89 1.09 3i1rR1 MET 40 H 0.11 0.15 0.04 -0.55 8.47 8.22 3i1rR1 MET 40 HA 0.06 0.29 0.53 -0.75 4.52 4.64 3i1rR1 MET 40 HB2 0.09 0.28 0.21 -0.04 2.15 2.69 3i1rR1 MET 40 HB3 0.13 -0.14 -0.08 -0.04 2.03 1.90 3i1rR1 MET 40 HG2 0.05 0.04 -0.25 -0.04 2.63 2.43 3i1rR1 MET 40 HG3 0.06 -0.00 0.00 -0.04 2.56 2.58 3i1rR1 MET 40 HE3 0.10 -0.00 -0.12 -0.04 2.10 2.03 3i1rR1 ILE 41 H -0.00 0.60 0.36 -0.55 8.25 8.65 3i1rR1 ILE 41 HA -0.07 0.42 1.02 -0.75 4.18 4.80 3i1rR1 ILE 41 HB -0.04 -0.07 0.05 -0.04 1.89 1.79 3i1rR1 ILE 41 HG12 0.01 0.08 -0.10 -0.04 1.49 1.44 3i1rR1 ILE 41 HG13 0.02 -0.14 -0.36 -0.04 1.21 0.69 3i1rR1 ILE 41 HG23 -0.06 0.02 -0.00 -0.04 0.93 0.85 3i1rR1 ILE 41 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 3i1rR1 ALA 42 H -0.31 0.51 0.34 -0.55 8.40 8.39 3i1rR1 ALA 42 HA -0.19 0.00 0.98 -0.75 4.34 4.38 3i1rR1 ALA 42 HB3 -0.83 0.02 -0.10 -0.04 1.41 0.46 3i1rR1 ASN 43 H -0.11 0.06 -0.23 -0.55 8.53 7.71 3i1rR1 ASN 43 HA -0.07 0.23 0.48 -0.75 4.76 4.65 3i1rR1 ASN 43 HB2 -0.05 0.13 -0.05 -0.04 2.88 2.87 3i1rR1 ASN 43 HB3 -0.03 -0.57 0.32 -0.04 2.79 2.47 3i1rR1 ASN 43 HD21 -0.03 0.03 0.04 -0.04 7.03 7.04 3i1rR1 ASN 43 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 3i1rR1 GLY 44 H -0.02 0.15 0.18 -0.55 8.43 8.19 3i1rR1 GLY 44 HA2 -0.00 0.19 0.80 -0.51 4.01 4.48 3i1rR1 GLY 44 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 3i1rR1 GLU 45 H -0.02 0.07 0.07 -0.55 8.60 8.16 3i1rR1 GLU 45 HA -0.01 0.15 0.63 -0.75 4.29 4.30 3i1rR1 GLU 45 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 3i1rR1 GLU 45 HB3 -0.01 0.07 0.00 -0.04 1.99 2.01 3i1rR1 GLU 45 HG2 -0.00 -0.04 -0.38 -0.04 2.34 1.87 3i1rR1 GLU 45 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 3i1rR1 GLU 46 H -0.02 0.18 0.09 -0.55 8.60 8.30 3i1rR1 GLU 46 HA -0.06 0.14 0.56 -0.75 4.29 4.18 3i1rR1 GLU 46 HB2 -0.12 0.16 0.38 -0.04 2.09 2.47 3i1rR1 GLU 46 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.86 3i1rR1 GLU 46 HG2 -0.01 -0.00 -0.40 -0.04 2.34 1.89 3i1rR1 GLU 46 HG3 -0.00 0.00 -0.13 -0.04 2.34 2.17 3i1rR1 VAL 47 H -0.04 0.87 0.32 -0.55 8.24 8.85 3i1rR1 VAL 47 HA 0.00 0.19 1.00 -0.75 4.13 4.57 3i1rR1 VAL 47 HB -0.01 -0.06 0.15 -0.04 2.12 2.17 3i1rR1 VAL 47 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.70 3i1rR1 VAL 47 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 3i1rR1 LYS 48 H 0.01 0.20 0.09 -0.55 8.42 8.18 3i1rR1 LYS 48 HA 0.04 0.10 0.77 -0.75 4.32 4.48 3i1rR1 LYS 48 HB2 0.02 0.13 -0.10 -0.04 1.87 1.88 3i1rR1 LYS 48 HB3 0.03 0.00 0.04 -0.04 1.79 1.82 3i1rR1 LYS 48 HG2 0.02 0.04 -0.02 -0.04 1.46 1.45 3i1rR1 LYS 48 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 3i1rR1 LYS 48 HD2 0.01 -0.11 0.20 -0.04 1.69 1.75 3i1rR1 LYS 48 HD3 0.01 0.07 -0.07 -0.04 1.68 1.66 3i1rR1 LYS 48 HE2 0.01 0.05 0.06 -0.04 2.99 3.06 3i1rR1 LYS 48 HE3 0.01 -0.02 0.07 -0.04 2.99 3.00 3i1rR1 ILE 49 H 0.05 0.29 0.06 -0.55 8.25 8.10 3i1rR1 ILE 49 HA 0.04 -0.11 0.14 -0.75 4.18 3.50 3i1rR1 ILE 49 HB 0.02 0.37 -0.26 -0.04 1.89 1.97 3i1rR1 ILE 49 HG12 0.03 -0.03 0.20 -0.04 1.49 1.65 3i1rR1 ILE 49 HG13 -0.01 0.19 0.10 -0.04 1.21 1.45 3i1rR1 ILE 49 HG23 0.12 -0.06 -0.15 -0.04 0.93 0.80 3i1rR1 ILE 49 HD13 0.00 -0.09 0.22 -0.04 0.88 0.96 3i1rR1 GLY 50 H 0.02 0.05 0.22 -0.55 8.43 8.18 3i1rR1 GLY 50 HA2 0.00 0.00 0.42 -0.51 4.01 3.92 3i1rR1 GLY 50 HA3 0.01 -0.08 0.37 -0.51 4.01 3.79 3i1rR1 VAL 51 H -0.00 -0.02 -0.11 -0.55 8.24 7.56 3i1rR1 VAL 51 HA -0.04 0.11 0.63 -0.75 4.13 4.08 3i1rR1 VAL 51 HB -0.05 0.07 0.20 -0.04 2.12 2.29 3i1rR1 VAL 51 HG13 -0.02 -0.03 -0.00 -0.04 0.97 0.89 3i1rR1 VAL 51 HG23 0.00 0.04 0.00 -0.04 0.95 0.95 3i1rR1 PRO 52 HA -0.18 0.12 0.72 -0.51 4.44 4.59 3i1rR1 PRO 52 HB2 -1.30 0.02 -0.06 -0.04 2.28 0.91 3i1rR1 PRO 52 HB3 -0.46 -0.00 0.08 -0.04 2.02 1.60 3i1rR1 PRO 52 HG2 -0.31 0.02 0.06 -0.04 2.03 1.76 3i1rR1 PRO 52 HG3 -0.20 0.03 0.06 -0.04 2.03 1.88 3i1rR1 PRO 52 HD2 -0.15 0.10 0.20 -0.04 3.68 3.80 3i1rR1 PRO 52 HD3 -0.11 0.06 0.20 -0.04 3.65 3.77 3i1rR1 PHE 53 H 0.09 0.02 0.10 -0.55 8.34 8.01 3i1rR1 PHE 53 HA 0.04 0.25 0.44 -0.75 4.62 4.60 3i1rR1 PHE 53 HB2 0.03 0.23 0.17 -0.04 3.15 3.54 3i1rR1 PHE 53 HB3 0.04 0.06 -0.00 -0.04 3.06 3.11 3i1rR1 PHE 53 HD2 0.04 0.04 -0.14 -0.04 7.28 7.17 3i1rR1 PHE 53 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.29 3i1rR1 PHE 53 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.24 3i1rR1 VAL 54 H 0.16 0.38 0.15 -0.55 8.24 8.38 3i1rR1 VAL 54 HA 0.08 0.07 0.53 -0.75 4.13 4.06 3i1rR1 VAL 54 HB 0.05 0.03 -0.17 -0.04 2.12 1.99 3i1rR1 VAL 54 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 3i1rR1 VAL 54 HG23 0.03 -0.04 -0.19 -0.04 0.95 0.71 3i1rR1 ASP 55 H 0.05 0.11 0.14 -0.55 8.40 8.15 3i1rR1 ASP 55 HA 0.04 0.08 0.37 -0.75 4.63 4.38 3i1rR1 ASP 55 HB2 0.02 0.06 0.08 -0.04 2.71 2.83 3i1rR1 ASP 55 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 3i1rR1 GLY 56 H 0.02 0.02 -0.01 -0.55 8.43 7.91 3i1rR1 GLY 56 HA2 0.01 0.20 0.81 -0.51 4.01 4.52 3i1rR1 GLY 56 HA3 0.01 -0.07 0.34 -0.51 4.01 3.78 3i1rR1 GLY 57 H 0.03 0.57 -0.29 -0.55 8.43 8.19 3i1rR1 GLY 57 HA2 0.01 0.13 0.42 -0.51 4.01 4.06 3i1rR1 GLY 57 HA3 0.03 -0.14 0.28 -0.51 4.01 3.67 3i1rR1 VAL 58 H -0.01 0.35 0.22 -0.55 8.24 8.25 3i1rR1 VAL 58 HA -0.02 0.13 0.58 -0.75 4.13 4.07 3i1rR1 VAL 58 HB -0.02 0.15 -0.07 -0.04 2.12 2.13 3i1rR1 VAL 58 HG13 -0.02 0.03 0.07 -0.04 0.97 1.01 3i1rR1 VAL 58 HG23 -0.03 -0.08 -0.42 -0.04 0.95 0.38 3i1rR1 ILE 59 H -0.01 0.85 0.23 -0.55 8.25 8.76 3i1rR1 ILE 59 HA -0.05 -0.12 1.17 -0.75 4.18 4.42 3i1rR1 ILE 59 HB -0.16 0.03 0.14 -0.04 1.89 1.86 3i1rR1 ILE 59 HG12 -0.09 -0.02 -0.07 -0.04 1.49 1.27 3i1rR1 ILE 59 HG13 -0.08 -0.01 -0.18 -0.04 1.21 0.90 3i1rR1 ILE 59 HG23 -0.20 -0.01 -0.22 -0.04 0.93 0.46 3i1rR1 ILE 59 HD13 -0.32 0.01 -0.17 -0.04 0.88 0.36 3i1rR1 LYS 60 H -0.04 -0.01 0.32 -0.55 8.42 8.14 3i1rR1 LYS 60 HA -0.09 0.38 0.98 -0.75 4.32 4.84 3i1rR1 LYS 60 HB2 -0.03 -0.07 0.07 -0.04 1.87 1.80 3i1rR1 LYS 60 HB3 -0.04 0.07 0.02 -0.04 1.79 1.80 3i1rR1 LYS 60 HG2 -0.05 0.06 -0.10 -0.04 1.46 1.33 3i1rR1 LYS 60 HG3 -0.04 -0.05 -0.11 -0.04 1.46 1.22 3i1rR1 LYS 60 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.59 3i1rR1 LYS 60 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 3i1rR1 LYS 60 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.87 3i1rR1 LYS 60 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.89 3i1rR1 ALA 61 H -0.08 0.73 0.36 -0.55 8.40 8.87 3i1rR1 ALA 61 HA 0.00 -0.09 0.62 -0.75 4.34 4.12 3i1rR1 ALA 61 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.44 3i1rR1 GLU 62 H 0.02 0.10 0.21 -0.55 8.60 8.38 3i1rR1 GLU 62 HA -0.00 0.18 1.07 -0.75 4.29 4.79 3i1rR1 GLU 62 HB2 0.01 0.34 0.05 -0.04 2.09 2.44 3i1rR1 GLU 62 HB3 0.00 -0.11 0.02 -0.04 1.99 1.86 3i1rR1 GLU 62 HG2 0.02 -0.14 0.04 -0.04 2.34 2.21 3i1rR1 GLU 62 HG3 0.03 0.03 -0.25 -0.04 2.34 2.10 3i1rR1 VAL 63 H 0.03 0.33 0.07 -0.55 8.24 8.11 3i1rR1 VAL 63 HA 0.06 0.18 0.59 -0.75 4.13 4.20 3i1rR1 VAL 63 HB 0.07 0.02 -0.05 -0.04 2.12 2.13 3i1rR1 VAL 63 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.83 3i1rR1 VAL 63 HG23 0.14 0.03 -0.44 -0.04 0.95 0.65 3i1rR1 VAL 64 H 0.08 0.60 0.11 -0.55 8.24 8.48 3i1rR1 VAL 64 HA 0.07 0.17 0.82 -0.75 4.13 4.44 3i1rR1 VAL 64 HB 0.07 -0.02 -0.02 -0.04 2.12 2.12 3i1rR1 VAL 64 HG13 0.06 -0.00 -0.02 -0.04 0.97 0.96 3i1rR1 VAL 64 HG23 0.05 0.04 -0.27 -0.04 0.95 0.73 3i1rR1 ALA 65 H 0.14 0.22 0.04 -0.55 8.40 8.25 3i1rR1 ALA 65 HA 0.15 -0.06 0.48 -0.75 4.34 4.16 3i1rR1 ALA 65 HB3 0.13 0.10 0.11 -0.04 1.41 1.71 3i1rR1 HIS 66 H 0.27 0.04 0.20 -0.55 8.41 8.38 3i1rR1 HIS 66 HA -0.02 0.16 0.96 -0.75 4.63 4.98 3i1rR1 HIS 66 HB2 0.03 -0.05 0.12 -0.04 3.26 3.33 3i1rR1 HIS 66 HB3 0.03 0.01 0.17 -0.04 3.20 3.38 3i1rR1 HIS 66 HD2 0.02 -0.17 -0.20 -0.04 6.97 6.58 3i1rR1 HIS 66 HE1 -0.06 0.35 0.04 -0.04 7.75 8.04 3i1rR1 GLY 67 H -0.61 0.51 0.38 -0.55 8.43 8.16 3i1rR1 GLY 67 HA2 -0.16 0.02 0.33 -0.51 4.01 3.69 3i1rR1 GLY 67 HA3 -0.32 0.10 0.40 -0.51 4.01 3.68 3i1rR1 ARG 68 H -0.15 0.23 0.14 -0.55 8.46 8.12 3i1rR1 ARG 68 HA -0.23 0.21 0.84 -0.75 4.34 4.40 3i1rR1 ARG 68 HB2 -0.42 0.00 0.03 -0.04 1.90 1.48 3i1rR1 ARG 68 HB3 -0.48 0.00 -0.15 -0.04 1.80 1.13 3i1rR1 ARG 68 HG2 -2.00 0.03 -0.19 -0.04 1.67 -0.53 3i1rR1 ARG 68 HG3 -1.55 -0.05 -0.26 -0.04 1.67 -0.23 3i1rR1 ARG 68 HD2 -1.09 -0.10 -0.09 -0.04 3.22 1.89 3i1rR1 ARG 68 HD3 -1.64 -0.00 -0.07 -0.04 3.22 1.46 3i1rR1 GLY 69 H 0.08 0.59 0.04 -0.55 8.43 8.59 3i1rR1 GLY 69 HA2 0.05 -0.02 0.22 -0.51 4.01 3.75 3i1rR1 GLY 69 HA3 0.03 0.13 0.35 -0.51 4.01 4.01 3i1rR1 GLU 70 H -0.01 0.08 0.15 -0.55 8.60 8.27 3i1rR1 GLU 70 HA -0.03 0.06 0.77 -0.75 4.29 4.34 3i1rR1 GLU 70 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.17 3i1rR1 GLU 70 HB3 -0.02 0.10 0.07 -0.04 1.99 2.11 3i1rR1 GLU 70 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 3i1rR1 GLU 70 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 3i1rR1 LYS 71 H -0.04 0.04 0.17 -0.55 8.42 8.03 3i1rR1 LYS 71 HA -0.04 0.20 0.40 -0.75 4.32 4.12 3i1rR1 LYS 71 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.88 3i1rR1 LYS 71 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 3i1rR1 LYS 71 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 3i1rR1 LYS 71 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.26 3i1rR1 LYS 71 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 3i1rR1 LYS 71 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.58 3i1rR1 LYS 71 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 3i1rR1 LYS 71 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 3i1rR1 VAL 72 H 0.03 0.47 0.43 -0.55 8.24 8.62 3i1rR1 VAL 72 HA 0.01 0.07 0.79 -0.75 4.13 4.24 3i1rR1 VAL 72 HB 0.02 0.05 0.06 -0.04 2.12 2.21 3i1rR1 VAL 72 HG13 0.09 0.03 0.04 -0.04 0.97 1.08 3i1rR1 VAL 72 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.77 3i1rR1 LYS 73 H 0.01 0.13 0.14 -0.55 8.42 8.15 3i1rR1 LYS 73 HA 0.01 0.05 0.47 -0.75 4.32 4.09 3i1rR1 LYS 73 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.93 3i1rR1 LYS 73 HB3 -0.00 0.02 -0.09 -0.04 1.79 1.68 3i1rR1 LYS 73 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 3i1rR1 LYS 73 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.40 3i1rR1 LYS 73 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.58 3i1rR1 LYS 73 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 3i1rR1 LYS 73 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 3i1rR1 LYS 73 HE3 -0.00 -0.03 -0.14 -0.04 2.99 2.78 3i1rR1 ILE 74 H 0.01 0.65 0.41 -0.55 8.25 8.76 3i1rR1 ILE 74 HA 0.01 0.18 0.98 -0.75 4.18 4.59 3i1rR1 ILE 74 HB 0.01 0.13 0.26 -0.04 1.89 2.25 3i1rR1 ILE 74 HG12 -0.02 -0.05 -0.03 -0.04 1.49 1.35 3i1rR1 ILE 74 HG13 -0.00 0.02 0.04 -0.04 1.21 1.23 3i1rR1 ILE 74 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 3i1rR1 ILE 74 HD13 0.02 -0.04 -0.33 -0.04 0.88 0.49 3i1rR1 VAL 75 H 0.01 0.24 0.13 -0.55 8.24 8.07 3i1rR1 VAL 75 HA 0.00 0.26 1.29 -0.75 4.13 4.94 3i1rR1 VAL 75 HB 0.01 -0.00 0.06 -0.04 2.12 2.14 3i1rR1 VAL 75 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 3i1rR1 VAL 75 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.64 3i1rR1 LYS 76 H 0.01 0.80 0.37 -0.55 8.42 9.04 3i1rR1 LYS 76 HA 0.09 0.15 0.85 -0.75 4.32 4.65 3i1rR1 LYS 76 HB2 -0.02 -0.12 0.14 -0.04 1.87 1.83 3i1rR1 LYS 76 HB3 0.15 0.01 0.03 -0.04 1.79 1.94 3i1rR1 LYS 76 HG2 0.05 0.16 -0.37 -0.04 1.46 1.25 3i1rR1 LYS 76 HG3 0.03 0.01 -0.30 -0.04 1.46 1.15 3i1rR1 LYS 76 HD2 0.10 -0.02 -0.09 -0.04 1.69 1.64 3i1rR1 LYS 76 HD3 0.10 0.01 -0.06 -0.04 1.68 1.69 3i1rR1 LYS 76 HE2 0.03 0.01 -0.14 -0.04 2.99 2.85 3i1rR1 LYS 76 HE3 0.03 -0.01 -0.13 -0.04 2.99 2.84 3i1rR1 PHE 77 H 0.19 0.30 0.09 -0.55 8.34 8.37 3i1rR1 PHE 77 HA -0.02 0.20 0.92 -0.75 4.62 4.97 3i1rR1 PHE 77 HB2 -0.02 0.02 -0.21 -0.04 3.15 2.90 3i1rR1 PHE 77 HB3 0.01 -0.01 0.07 -0.04 3.06 3.09 3i1rR1 PHE 77 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 3i1rR1 PHE 77 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 3i1rR1 PHE 77 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 3i1rR1 ARG 78 H -0.19 0.73 0.22 -0.55 8.46 8.67 3i1rR1 ARG 78 HA -0.02 0.15 0.99 -0.75 4.34 4.70 3i1rR1 ARG 78 HB2 0.11 -0.01 -0.03 -0.04 1.90 1.94 3i1rR1 ARG 78 HB3 0.12 0.02 0.14 -0.04 1.80 2.04 3i1rR1 ARG 78 HG2 -0.06 0.01 -0.05 -0.04 1.67 1.54 3i1rR1 ARG 78 HG3 -0.05 0.09 -0.20 -0.04 1.67 1.47 3i1rR1 ARG 78 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 3i1rR1 ARG 78 HD3 -0.01 0.00 0.05 -0.04 3.22 3.22 3i1rR1 ARG 79 H -0.06 0.19 0.09 -0.55 8.46 8.14 3i1rR1 ARG 79 HA -0.27 -0.01 0.26 -0.75 4.34 3.57 3i1rR1 ARG 79 HB2 0.05 0.02 0.05 -0.04 1.90 1.97 3i1rR1 ARG 79 HB3 0.12 0.03 0.09 -0.04 1.80 1.99 3i1rR1 ARG 79 HG2 0.03 0.01 0.11 -0.04 1.67 1.78 3i1rR1 ARG 79 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 3i1rR1 ARG 79 HD2 0.04 0.00 -0.02 -0.04 3.22 3.21 3i1rR1 ARG 79 HD3 0.07 0.01 0.02 -0.04 3.22 3.28 3i1rR1 ARG 80 H -0.06 0.13 0.19 -0.55 8.46 8.16 3i1rR1 ARG 80 HA -0.00 0.01 0.40 -0.75 4.34 3.99 3i1rR1 ARG 80 HB2 -0.01 0.29 0.10 -0.04 1.90 2.24 3i1rR1 ARG 80 HB3 -0.00 0.00 0.13 -0.04 1.80 1.88 3i1rR1 ARG 80 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.63 3i1rR1 ARG 80 HG3 0.01 -0.09 -0.34 -0.04 1.67 1.20 3i1rR1 ARG 80 HD2 -0.00 0.05 -0.04 -0.04 3.22 3.19 3i1rR1 ARG 80 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 3i1rR1 LYS 81 H -0.07 0.33 -0.74 -0.55 8.42 7.38 3i1rR1 LYS 81 HA 0.01 0.22 0.71 -0.75 4.32 4.51 3i1rR1 LYS 81 HB2 -0.03 0.03 -0.05 -0.04 1.87 1.78 3i1rR1 LYS 81 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 3i1rR1 LYS 81 HG2 -0.03 0.20 -0.10 -0.04 1.46 1.49 3i1rR1 LYS 81 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 3i1rR1 LYS 81 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 3i1rR1 LYS 81 HD3 -0.01 0.03 -0.54 -0.04 1.68 1.12 3i1rR1 LYS 81 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 3i1rR1 LYS 81 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 3i1rR1 HIS 82 H 0.03 -0.01 -0.28 -0.55 8.41 7.61 3i1rR1 HIS 82 HA -0.02 -0.03 0.27 -0.75 4.63 4.09 3i1rR1 HIS 82 HB2 -0.01 -0.00 -0.14 -0.04 3.26 3.08 3i1rR1 HIS 82 HB3 0.01 0.19 -0.18 -0.04 3.20 3.17 3i1rR1 HIS 82 HD2 0.02 0.02 0.07 -0.04 6.97 7.03 3i1rR1 HIS 82 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 3i1rR1 TYR 83 H -0.07 0.12 -0.18 -0.55 8.29 7.61 3i1rR1 TYR 83 HA -0.16 0.11 0.60 -0.75 4.56 4.36 3i1rR1 TYR 83 HB2 -0.07 0.16 0.01 -0.04 3.06 3.12 3i1rR1 TYR 83 HB3 -0.09 -0.02 -0.11 -0.04 2.98 2.72 3i1rR1 TYR 83 HD2 -0.07 -0.05 -0.11 -0.04 7.15 6.89 3i1rR1 TYR 83 HE2 -0.02 -0.02 -0.15 -0.04 6.85 6.62 3i1rR1 ARG 84 H -0.45 0.35 0.15 -0.55 8.46 7.97 3i1rR1 ARG 84 HA -0.46 0.16 0.56 -0.75 4.34 3.85 3i1rR1 ARG 84 HB2 0.18 0.15 0.23 -0.04 1.90 2.41 3i1rR1 ARG 84 HB3 0.01 -0.07 -0.26 -0.04 1.80 1.44 3i1rR1 ARG 84 HG2 -0.08 -0.05 -0.00 -0.04 1.67 1.50 3i1rR1 ARG 84 HG3 -0.04 0.01 -0.35 -0.04 1.67 1.25 3i1rR1 ARG 84 HD2 0.13 0.01 -0.09 -0.04 3.22 3.24 3i1rR1 ARG 84 HD3 0.25 -0.04 -0.10 -0.04 3.22 3.29 3i1rR1 LYS 85 H -0.26 0.41 0.32 -0.55 8.42 8.34 3i1rR1 LYS 85 HA -0.12 0.12 0.53 -0.75 4.32 4.10 3i1rR1 LYS 85 HB2 -0.06 0.09 0.01 -0.04 1.87 1.87 3i1rR1 LYS 85 HB3 -0.13 0.06 0.15 -0.04 1.79 1.83 3i1rR1 LYS 85 HG2 -0.27 -0.01 -0.14 -0.04 1.46 0.99 3i1rR1 LYS 85 HG3 -0.14 -0.06 0.05 -0.04 1.46 1.28 3i1rR1 LYS 85 HD2 0.06 -0.02 -0.09 -0.04 1.69 1.60 3i1rR1 LYS 85 HD3 -0.00 0.03 -0.14 -0.04 1.68 1.53 3i1rR1 LYS 85 HE2 0.03 0.00 -0.05 -0.04 2.99 2.94 3i1rR1 LYS 85 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 3i1rR1 GLN 86 H -0.04 0.23 0.22 -0.55 8.47 8.33 3i1rR1 GLN 86 HA -0.01 0.29 0.94 -0.75 4.36 4.82 3i1rR1 GLN 86 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.17 3i1rR1 GLN 86 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.02 3i1rR1 GLN 86 HG2 -0.02 0.01 0.00 -0.04 2.40 2.35 3i1rR1 GLN 86 HG3 -0.02 0.04 -0.18 -0.04 2.39 2.19 3i1rR1 GLN 86 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.84 3i1rR1 GLN 86 HE22 -0.01 -0.04 -0.19 -0.04 7.69 7.41 3i1rR1 GLN 87 H 0.00 0.66 0.35 -0.55 8.47 8.94 3i1rR1 GLN 87 HA 0.01 0.08 0.51 -0.75 4.36 4.20 3i1rR1 GLN 87 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 3i1rR1 GLN 87 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 3i1rR1 GLN 87 HG2 0.04 0.08 -0.71 -0.04 2.40 1.77 3i1rR1 GLN 87 HG3 0.03 0.00 0.01 -0.04 2.39 2.39 3i1rR1 GLN 87 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 3i1rR1 GLN 87 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.59 3i1rR1 GLY 88 H 0.02 0.15 0.15 -0.55 8.43 8.20 3i1rR1 GLY 88 HA2 0.03 0.23 0.75 -0.51 4.01 4.51 3i1rR1 GLY 88 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 3i1rR1 HIS 89 H 0.08 0.39 0.34 -0.55 8.41 8.68 3i1rR1 HIS 89 HA -0.01 0.06 0.64 -0.75 4.63 4.57 3i1rR1 HIS 89 HB2 0.01 0.09 -0.10 -0.04 3.26 3.22 3i1rR1 HIS 89 HB3 0.00 0.09 -0.06 -0.04 3.20 3.19 3i1rR1 HIS 89 HD2 0.01 0.10 -0.36 -0.04 6.97 6.67 3i1rR1 HIS 89 HE1 0.06 -0.01 0.01 -0.04 7.75 7.77 3i1rR1 ARG 90 H -0.91 0.03 0.11 -0.55 8.46 7.14 3i1rR1 ARG 90 HA -0.15 0.33 0.82 -0.75 4.34 4.59 3i1rR1 ARG 90 HB2 -0.32 -0.10 0.03 -0.04 1.90 1.47 3i1rR1 ARG 90 HB3 -0.28 0.09 -0.22 -0.04 1.80 1.35 3i1rR1 ARG 90 HG2 -0.12 0.06 -0.25 -0.04 1.67 1.31 3i1rR1 ARG 90 HG3 -0.14 -0.10 -0.28 -0.04 1.67 1.11 3i1rR1 ARG 90 HD2 -0.12 -0.05 -0.06 -0.04 3.22 2.95 3i1rR1 ARG 90 HD3 -0.22 -0.05 -0.09 -0.04 3.22 2.82 3i1rR1 GLN 91 H -0.45 0.00 0.09 -0.55 8.47 7.57 3i1rR1 GLN 91 HA -0.01 -0.08 0.45 -0.75 4.36 3.97 3i1rR1 GLN 91 HB2 0.36 -0.08 -0.25 -0.04 2.15 2.14 3i1rR1 GLN 91 HB3 0.07 0.47 0.31 -0.04 2.02 2.83 3i1rR1 GLN 91 HG2 0.15 -0.01 -0.01 -0.04 2.40 2.49 3i1rR1 GLN 91 HG3 0.18 0.25 -0.22 -0.04 2.39 2.55 3i1rR1 GLN 91 HE21 0.13 -0.02 0.02 -0.04 6.97 7.06 3i1rR1 GLN 91 HE22 0.13 0.02 0.00 -0.04 7.69 7.81 3i1rR1 TRP 92 H 0.32 0.03 0.20 -0.55 7.97 7.97 3i1rR1 TRP 92 HA -0.07 0.23 0.53 -0.75 4.62 4.56 3i1rR1 TRP 92 HB2 -0.00 -0.05 0.16 -0.04 3.23 3.30 3i1rR1 TRP 92 HB3 -0.07 -0.00 0.18 -0.04 3.23 3.30 3i1rR1 TRP 92 HD1 -0.01 -0.04 0.07 -0.04 7.22 7.20 3i1rR1 TRP 92 HE1 -0.03 0.00 0.00 -0.04 10.20 10.14 3i1rR1 TRP 92 HE3 -0.21 0.10 0.11 -0.04 7.59 7.55 3i1rR1 TRP 92 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.34 3i1rR1 TRP 92 HZ3 -0.09 -0.02 -0.09 -0.04 7.13 6.89 3i1rR1 TRP 92 HH2 -0.05 0.00 -0.05 -0.04 7.19 7.06 3i1rR1 PHE 93 H -0.01 0.39 0.39 -0.55 8.34 8.56 3i1rR1 PHE 93 HA 0.11 -0.00 0.51 -0.75 4.62 4.48 3i1rR1 PHE 93 HB2 0.05 0.05 -0.02 -0.04 3.15 3.19 3i1rR1 PHE 93 HB3 0.07 0.16 -0.18 -0.04 3.06 3.08 3i1rR1 PHE 93 HD2 0.02 0.04 -0.59 -0.04 7.28 6.72 3i1rR1 PHE 93 HE2 0.01 0.07 -0.51 -0.04 7.38 6.91 3i1rR1 PHE 93 HZ 0.02 0.05 -0.22 -0.04 7.32 7.13 3i1rR1 THR 94 H 0.16 0.57 0.16 -0.55 8.28 8.62 3i1rR1 THR 94 HA -0.11 0.20 1.00 -0.75 4.39 4.73 3i1rR1 THR 94 HB -0.50 0.08 0.04 -0.04 4.32 3.90 3i1rR1 THR 94 HG23 -0.44 0.06 0.01 -0.04 1.22 0.81 3i1rR1 ASP 95 H 0.09 0.43 0.13 -0.55 8.40 8.49 3i1rR1 ASP 95 HA 0.09 0.24 1.11 -0.75 4.63 5.31 3i1rR1 ASP 95 HB2 0.14 0.28 0.10 -0.04 2.71 3.20 3i1rR1 ASP 95 HB3 0.08 0.01 -0.03 -0.04 2.70 2.71 3i1rR1 VAL 96 H 0.07 0.60 0.35 -0.55 8.24 8.71 3i1rR1 VAL 96 HA 0.07 0.29 0.83 -0.75 4.13 4.57 3i1rR1 VAL 96 HB 0.12 -0.16 -0.15 -0.04 2.12 1.89 3i1rR1 VAL 96 HG13 0.13 -0.00 -0.44 -0.04 0.97 0.61 3i1rR1 VAL 96 HG23 0.17 0.03 -0.12 -0.04 0.95 0.99 3i1rR1 LYS 97 H 0.05 0.29 0.24 -0.55 8.42 8.45 3i1rR1 LYS 97 HA 0.04 0.23 0.94 -0.75 4.32 4.78 3i1rR1 LYS 97 HB2 0.04 0.03 -0.03 -0.04 1.87 1.86 3i1rR1 LYS 97 HB3 0.03 -0.09 -0.02 -0.04 1.79 1.66 3i1rR1 LYS 97 HG2 0.03 0.09 -0.06 -0.04 1.46 1.48 3i1rR1 LYS 97 HG3 0.03 -0.01 -0.06 -0.04 1.46 1.38 3i1rR1 LYS 97 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.52 3i1rR1 LYS 97 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 3i1rR1 LYS 97 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 3i1rR1 LYS 97 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 3i1rR1 ILE 98 H 0.04 -0.18 0.11 -0.55 8.25 7.67 3i1rR1 ILE 98 HA 0.02 -0.04 0.53 -0.75 4.18 3.94 3i1rR1 ILE 98 HB 0.03 0.55 0.09 -0.04 1.89 2.52 3i1rR1 ILE 98 HG12 0.05 -0.13 -0.29 -0.04 1.49 1.08 3i1rR1 ILE 98 HG13 0.04 0.10 -0.20 -0.04 1.21 1.11 3i1rR1 ILE 98 HG23 -0.00 -0.04 -0.27 -0.04 0.93 0.57 3i1rR1 ILE 98 HD13 -0.10 -0.02 -0.19 -0.04 0.88 0.53 3i1rR1 THR 99 H -0.00 0.28 0.29 -0.55 8.28 8.30 3i1rR1 THR 99 HA 0.00 0.26 0.95 -0.75 4.39 4.85 3i1rR1 THR 99 HB -0.00 0.07 0.07 -0.04 4.32 4.42 3i1rR1 THR 99 HG23 0.00 -0.03 -0.15 -0.04 1.22 1.01 3i1rR1 GLY 100 H -0.02 0.34 0.21 -0.55 8.43 8.42 3i1rR1 GLY 100 HA2 -0.02 0.16 0.26 -0.51 4.01 3.90 3i1rR1 GLY 100 HA3 -0.03 -0.53 0.57 -0.51 4.01 3.51 3i1rR1 ILE 101 H -0.04 -0.08 0.29 -0.55 8.25 7.87 3i1rR1 ILE 101 HA -0.03 0.03 0.30 -0.75 4.18 3.72 3i1rR1 ILE 101 HB -0.01 0.18 0.34 -0.04 1.89 2.36 3i1rR1 ILE 101 HG12 -0.01 -0.16 -0.70 -0.04 1.49 0.57 3i1rR1 ILE 101 HG13 0.01 0.02 -0.16 -0.04 1.21 1.04 3i1rR1 ILE 101 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3i1rR1 ILE 101 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 3i1rR1 SER 102 H -0.02 0.31 0.12 -0.55 8.46 8.32 3i1rR1 SER 102 HA -0.01 0.10 0.70 -0.75 4.49 4.52 3i1rR1 SER 102 HB2 -0.01 0.08 0.17 -0.04 3.95 4.14 3i1rR1 SER 102 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 3i1rR1 ALA 103 H -0.01 0.18 0.03 -0.55 8.40 8.05 3i1rR1 ALA 103 HA -0.01 0.03 0.04 -0.75 4.34 3.65 3i1rR1 ALA 103 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41