============================================================================= 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. HIS 28 0.900 -126.864 173.559 146.769 -99.200 -91.000 HIS 33 0.900 -135.713 178.248 143.906 -99.200 -91.000 TYR 35 0.840 -130.974 178.056 147.761 -99.200 -91.000 TYR 63 0.840 -135.598 180.289 136.787 -99.200 -91.000 PHE 91 1.000 -118.012 182.820 146.521 -99.200 -91.000 PHE 96 1.000 -122.713 174.038 142.520 -99.200 -91.000 TYR 98 0.840 -114.869 183.360 141.410 -99.200 -91.000 HIS 99 0.900 -117.918 179.606 133.964 -99.200 -91.000 PHE 116 1.000 -115.088 188.050 146.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1tO1 ASP 2 HA 0.01 0.01 0.17 -0.75 4.63 4.06 3i1tO1 ASP 2 HB2 0.00 0.08 0.05 -0.04 2.71 2.80 3i1tO1 ASP 2 HB3 0.00 -0.09 0.16 -0.04 2.70 2.73 3i1tO1 LYS 3 H 0.01 0.21 0.04 -0.55 8.42 8.12 3i1tO1 LYS 3 HA 0.02 0.07 0.41 -0.75 4.32 4.06 3i1tO1 LYS 3 HB2 0.02 0.07 -0.19 -0.04 1.87 1.73 3i1tO1 LYS 3 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 3i1tO1 LYS 3 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 3i1tO1 LYS 3 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 3i1tO1 LYS 3 HD2 0.02 0.04 -0.00 -0.04 1.69 1.70 3i1tO1 LYS 3 HD3 0.02 -0.09 -0.10 -0.04 1.68 1.46 3i1tO1 LYS 3 HE2 0.02 0.00 -0.07 -0.04 2.99 2.91 3i1tO1 LYS 3 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97 3i1tO1 LYS 4 H 0.01 0.43 0.52 -0.55 8.42 8.83 3i1tO1 LYS 4 HA -0.01 0.05 0.65 -0.75 4.32 4.25 3i1tO1 LYS 4 HB2 0.02 0.03 0.22 -0.04 1.87 2.10 3i1tO1 LYS 4 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 3i1tO1 LYS 4 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 3i1tO1 LYS 4 HG3 0.01 -0.07 0.11 -0.04 1.46 1.46 3i1tO1 LYS 4 HD2 0.04 -0.03 0.06 -0.04 1.69 1.72 3i1tO1 LYS 4 HD3 0.06 0.02 0.05 -0.04 1.68 1.77 3i1tO1 LYS 4 HE2 0.09 0.02 0.03 -0.04 2.99 3.09 3i1tO1 LYS 4 HE3 0.13 -0.02 0.04 -0.04 2.99 3.11 3i1tO1 SER 5 H -0.00 0.59 -0.06 -0.55 8.46 8.44 3i1tO1 SER 5 HA -0.01 0.04 0.43 -0.75 4.49 4.20 3i1tO1 SER 5 HB2 -0.00 0.21 -0.00 -0.04 3.95 4.12 3i1tO1 SER 5 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 3i1tO1 ALA 6 H -0.02 -0.00 -1.18 -0.55 8.40 6.66 3i1tO1 ALA 6 HA -0.02 0.20 0.76 -0.75 4.34 4.53 3i1tO1 ALA 6 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.34 3i1tO1 ARG 7 H -0.05 0.21 -0.05 -0.55 8.46 8.01 3i1tO1 ARG 7 HA -0.13 0.08 0.42 -0.75 4.34 3.96 3i1tO1 ARG 7 HB2 -0.16 0.08 0.18 -0.04 1.90 1.96 3i1tO1 ARG 7 HB3 -0.12 -0.07 0.32 -0.04 1.80 1.88 3i1tO1 ARG 7 HG2 -0.36 -0.03 -0.21 -0.04 1.67 1.03 3i1tO1 ARG 7 HG3 -0.74 -0.01 -0.00 -0.04 1.67 0.87 3i1tO1 ARG 7 HD2 -0.44 -0.02 0.05 -0.04 3.22 2.77 3i1tO1 ARG 7 HD3 -0.15 -0.06 0.08 -0.04 3.22 3.04 3i1tO1 ILE 8 H -0.08 0.34 0.10 -0.55 8.25 8.07 3i1tO1 ILE 8 HA -0.08 0.01 0.21 -0.75 4.18 3.56 3i1tO1 ILE 8 HB -0.04 0.05 0.06 -0.04 1.89 1.92 3i1tO1 ILE 8 HG12 -0.03 0.02 0.00 -0.04 1.49 1.45 3i1tO1 ILE 8 HG13 -0.04 -0.03 0.05 -0.04 1.21 1.15 3i1tO1 ILE 8 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.62 3i1tO1 ILE 8 HD13 -0.03 0.03 0.13 -0.04 0.88 0.96 3i1tO1 ARG 9 H -0.04 0.21 -0.35 -0.55 8.46 7.73 3i1tO1 ARG 9 HA -0.03 -0.01 0.23 -0.75 4.34 3.78 3i1tO1 ARG 9 HB2 -0.02 -0.00 0.01 -0.04 1.90 1.85 3i1tO1 ARG 9 HB3 -0.02 0.02 0.02 -0.04 1.80 1.78 3i1tO1 ARG 9 HG2 -0.03 0.03 -0.19 -0.04 1.67 1.44 3i1tO1 ARG 9 HG3 -0.02 0.01 -0.19 -0.04 1.67 1.42 3i1tO1 ARG 9 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 3i1tO1 ARG 9 HD3 -0.02 0.26 0.01 -0.04 3.22 3.43 3i1tO1 ARG 10 H -0.05 0.63 -0.15 -0.55 8.46 8.34 3i1tO1 ARG 10 HA -0.02 0.04 0.47 -0.75 4.34 4.07 3i1tO1 ARG 10 HB2 -0.06 -0.06 0.21 -0.04 1.90 1.95 3i1tO1 ARG 10 HB3 -0.02 -0.07 0.08 -0.04 1.80 1.75 3i1tO1 ARG 10 HG2 -0.02 -0.08 0.12 -0.04 1.67 1.64 3i1tO1 ARG 10 HG3 -0.05 0.45 0.30 -0.04 1.67 2.33 3i1tO1 ARG 10 HD2 -0.03 0.19 0.12 -0.04 3.22 3.46 3i1tO1 ARG 10 HD3 -0.01 -0.09 0.06 -0.04 3.22 3.14 3i1tO1 ALA 11 H -0.06 0.43 -0.17 -0.55 8.40 8.06 3i1tO1 ALA 11 HA -0.02 0.05 0.60 -0.75 4.34 4.22 3i1tO1 ALA 11 HB3 -0.04 -0.03 0.00 -0.04 1.41 1.30 3i1tO1 THR 12 H -0.03 0.36 -0.34 -0.55 8.28 7.72 3i1tO1 THR 12 HA -0.02 -0.00 0.37 -0.75 4.39 3.99 3i1tO1 THR 12 HB -0.02 0.19 0.11 -0.04 4.32 4.56 3i1tO1 THR 12 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.12 3i1tO1 ARG 13 H -0.01 0.40 -0.36 -0.55 8.46 7.93 3i1tO1 ARG 13 HA -0.01 0.10 0.56 -0.75 4.34 4.24 3i1tO1 ARG 13 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 3i1tO1 ARG 13 HB3 -0.01 0.21 0.15 -0.04 1.80 2.12 3i1tO1 ARG 13 HG2 -0.00 -0.03 -0.30 -0.04 1.67 1.30 3i1tO1 ARG 13 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 3i1tO1 ARG 13 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 3i1tO1 ARG 13 HD3 -0.00 0.05 0.03 -0.04 3.22 3.25 3i1tO1 ALA 14 H -0.01 0.14 -0.27 -0.55 8.40 7.71 3i1tO1 ALA 14 HA -0.00 0.13 0.48 -0.75 4.34 4.19 3i1tO1 ALA 14 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 3i1tO1 ARG 15 H -0.01 0.87 0.14 -0.55 8.46 8.90 3i1tO1 ARG 15 HA -0.01 0.05 0.38 -0.75 4.34 4.01 3i1tO1 ARG 15 HB2 -0.01 0.04 0.01 -0.04 1.90 1.89 3i1tO1 ARG 15 HB3 -0.01 0.03 -0.03 -0.04 1.80 1.75 3i1tO1 ARG 15 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.54 3i1tO1 ARG 15 HG3 -0.02 0.12 0.05 -0.04 1.67 1.78 3i1tO1 ARG 15 HD2 -0.02 0.01 -0.19 -0.04 3.22 2.98 3i1tO1 ARG 15 HD3 -0.02 0.04 -0.08 -0.04 3.22 3.12 3i1tO1 ARG 16 H -0.01 0.30 -0.43 -0.55 8.46 7.77 3i1tO1 ARG 16 HA -0.00 0.08 0.39 -0.75 4.34 4.06 3i1tO1 ARG 16 HB2 -0.01 0.35 0.16 -0.04 1.90 2.36 3i1tO1 ARG 16 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.75 3i1tO1 ARG 16 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.62 3i1tO1 ARG 16 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 3i1tO1 ARG 16 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 3i1tO1 ARG 16 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 3i1tO1 LYS 17 H -0.00 0.35 -0.34 -0.55 8.42 7.87 3i1tO1 LYS 17 HA -0.00 0.04 0.57 -0.75 4.32 4.18 3i1tO1 LYS 17 HB2 -0.00 0.42 0.36 -0.04 1.87 2.61 3i1tO1 LYS 17 HB3 0.00 0.02 0.06 -0.04 1.79 1.82 3i1tO1 LYS 17 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.48 3i1tO1 LYS 17 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 3i1tO1 LYS 17 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.61 3i1tO1 LYS 17 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.57 3i1tO1 LYS 17 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 3i1tO1 LYS 17 HE3 0.00 0.00 -0.19 -0.04 2.99 2.77 3i1tO1 LEU 18 H 0.00 0.60 -0.28 -0.55 8.37 8.14 3i1tO1 LEU 18 HA 0.01 0.00 0.34 -0.75 4.35 3.95 3i1tO1 LEU 18 HB2 0.00 0.02 0.16 -0.04 1.64 1.78 3i1tO1 LEU 18 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 3i1tO1 LEU 18 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 3i1tO1 LEU 18 HD13 0.01 -0.05 -0.22 -0.04 0.93 0.63 3i1tO1 LEU 18 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 3i1tO1 GLN 19 H 0.00 0.16 -0.95 -0.55 8.47 7.13 3i1tO1 GLN 19 HA 0.00 0.11 0.67 -0.75 4.36 4.38 3i1tO1 GLN 19 HB2 -0.00 0.02 0.11 -0.04 2.15 2.23 3i1tO1 GLN 19 HB3 -0.00 0.09 0.02 -0.04 2.02 2.09 3i1tO1 GLN 19 HG2 -0.00 -0.05 -0.04 -0.04 2.40 2.27 3i1tO1 GLN 19 HG3 -0.00 0.01 0.01 -0.04 2.39 2.37 3i1tO1 GLN 19 HE21 -0.00 -0.08 -0.14 -0.04 6.97 6.71 3i1tO1 GLN 19 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.63 3i1tO1 GLU 20 H 0.00 0.35 -0.13 -0.55 8.60 8.27 3i1tO1 GLU 20 HA 0.00 0.02 0.45 -0.75 4.29 4.00 3i1tO1 GLU 20 HB2 -0.00 0.00 0.21 -0.04 2.09 2.26 3i1tO1 GLU 20 HB3 0.00 0.09 0.09 -0.04 1.99 2.13 3i1tO1 GLU 20 HG2 0.00 -0.01 0.13 -0.04 2.34 2.42 3i1tO1 GLU 20 HG3 -0.00 -0.03 0.11 -0.04 2.34 2.39 3i1tO1 LEU 21 H 0.00 -0.03 -1.13 -0.55 8.37 6.67 3i1tO1 LEU 21 HA 0.00 0.16 0.89 -0.75 4.35 4.65 3i1tO1 LEU 21 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 3i1tO1 LEU 21 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.49 3i1tO1 LEU 21 HG 0.00 0.26 -0.15 -0.04 1.64 1.71 3i1tO1 LEU 21 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.73 3i1tO1 LEU 21 HD23 0.00 0.02 -0.17 -0.04 0.89 0.71 3i1tO1 GLY 22 H 0.01 0.39 0.13 -0.55 8.43 8.40 3i1tO1 GLY 22 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 3i1tO1 GLY 22 HA3 0.01 0.07 0.76 -0.51 4.01 4.34 3i1tO1 ALA 23 H 0.01 0.09 0.16 -0.55 8.40 8.12 3i1tO1 ALA 23 HA 0.02 0.03 0.37 -0.75 4.34 4.01 3i1tO1 ALA 23 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3i1tO1 THR 24 H 0.04 0.10 0.26 -0.55 8.28 8.13 3i1tO1 THR 24 HA 0.03 0.39 1.05 -0.75 4.39 5.10 3i1tO1 THR 24 HB 0.03 -0.14 -0.10 -0.04 4.32 4.07 3i1tO1 THR 24 HG23 0.02 -0.00 -0.25 -0.04 1.22 0.95 3i1tO1 ARG 25 H 0.02 0.25 0.28 -0.55 8.46 8.46 3i1tO1 ARG 25 HA 0.05 0.59 1.03 -0.75 4.34 5.26 3i1tO1 ARG 25 HB2 -0.00 -0.05 0.04 -0.04 1.90 1.85 3i1tO1 ARG 25 HB3 -0.01 -0.12 0.04 -0.04 1.80 1.66 3i1tO1 ARG 25 HG2 0.02 0.09 -0.15 -0.04 1.67 1.58 3i1tO1 ARG 25 HG3 0.01 0.07 0.05 -0.04 1.67 1.76 3i1tO1 ARG 25 HD2 -0.01 -0.09 -0.06 -0.04 3.22 3.03 3i1tO1 ARG 25 HD3 0.00 0.14 -0.04 -0.04 3.22 3.27 3i1tO1 LEU 26 H 0.05 0.08 0.32 -0.55 8.37 8.28 3i1tO1 LEU 26 HA 0.06 0.56 0.95 -0.75 4.35 5.16 3i1tO1 LEU 26 HB2 0.21 0.07 -0.00 -0.04 1.64 1.88 3i1tO1 LEU 26 HB3 0.37 -0.11 0.21 -0.04 1.64 2.07 3i1tO1 LEU 26 HG 0.22 -0.05 -0.18 -0.04 1.64 1.58 3i1tO1 LEU 26 HD13 0.09 0.03 -0.17 -0.04 0.93 0.84 3i1tO1 LEU 26 HD23 0.28 0.01 -0.11 -0.04 0.89 1.03 3i1tO1 VAL 27 H 0.02 0.45 0.10 -0.55 8.24 8.26 3i1tO1 VAL 27 HA -0.03 0.10 0.36 -0.75 4.13 3.81 3i1tO1 VAL 27 HB 0.03 -0.04 0.17 -0.04 2.12 2.24 3i1tO1 VAL 27 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 3i1tO1 VAL 27 HG23 -0.00 0.05 0.00 -0.04 0.95 0.96 3i1tO1 VAL 28 H -0.09 0.44 0.30 -0.55 8.24 8.34 3i1tO1 VAL 28 HA 0.12 0.25 0.49 -0.75 4.13 4.23 3i1tO1 VAL 28 HB 0.17 0.04 0.07 -0.04 2.12 2.36 3i1tO1 VAL 28 HG13 -0.05 0.05 0.15 -0.04 0.97 1.09 3i1tO1 VAL 28 HG23 0.09 -0.01 -0.02 -0.04 0.95 0.97 3i1tO1 HIS 29 H 0.26 0.31 -0.14 -0.55 8.41 8.29 3i1tO1 HIS 29 HA 0.27 0.09 0.46 -0.75 4.63 4.69 3i1tO1 HIS 29 HB2 0.09 0.02 -0.02 -0.04 3.26 3.31 3i1tO1 HIS 29 HB3 0.15 -0.09 0.10 -0.04 3.20 3.31 3i1tO1 HIS 29 HD2 -0.05 -0.10 -0.16 -0.04 6.97 6.62 3i1tO1 HIS 29 HE1 0.12 -0.05 0.00 -0.04 7.75 7.78 3i1tO1 ARG 30 H -0.79 0.22 0.29 -0.55 8.46 7.63 3i1tO1 ARG 30 HA -0.27 0.03 0.57 -0.75 4.34 3.92 3i1tO1 ARG 30 HB2 -0.76 -0.03 0.14 -0.04 1.90 1.21 3i1tO1 ARG 30 HB3 -1.87 -0.01 0.13 -0.04 1.80 0.01 3i1tO1 ARG 30 HG2 -0.28 -0.00 -0.53 -0.04 1.67 0.82 3i1tO1 ARG 30 HG3 -0.25 0.04 0.05 -0.04 1.67 1.47 3i1tO1 ARG 30 HD2 -0.21 -0.01 -0.07 -0.04 3.22 2.89 3i1tO1 ARG 30 HD3 -0.15 0.00 -0.05 -0.04 3.22 2.99 3i1tO1 THR 31 H -0.12 0.53 0.27 -0.55 8.28 8.41 3i1tO1 THR 31 HA -0.06 0.14 0.45 -0.75 4.39 4.17 3i1tO1 THR 31 HB 0.07 0.11 0.00 -0.04 4.32 4.46 3i1tO1 THR 31 HG23 0.27 0.04 -0.42 -0.04 1.22 1.07 3i1tO1 PRO 32 HA 0.06 0.08 0.51 -0.51 4.44 4.58 3i1tO1 PRO 32 HB2 0.08 -0.08 0.16 -0.04 2.28 2.41 3i1tO1 PRO 32 HB3 0.07 0.07 0.10 -0.04 2.02 2.22 3i1tO1 PRO 32 HG2 0.06 0.05 0.10 -0.04 2.03 2.21 3i1tO1 PRO 32 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 3i1tO1 PRO 32 HD2 0.06 0.12 0.22 -0.04 3.68 4.04 3i1tO1 PRO 32 HD3 0.03 0.14 0.07 -0.04 3.65 3.85 3i1tO1 ARG 33 H 0.12 0.08 -0.09 -0.55 8.46 8.02 3i1tO1 ARG 33 HA -0.07 0.13 0.30 -0.75 4.34 3.95 3i1tO1 ARG 33 HB2 0.14 -0.02 0.07 -0.04 1.90 2.05 3i1tO1 ARG 33 HB3 0.49 0.00 -0.03 -0.04 1.80 2.23 3i1tO1 ARG 33 HG2 -0.30 -0.02 0.05 -0.04 1.67 1.36 3i1tO1 ARG 33 HG3 -0.08 0.02 0.06 -0.04 1.67 1.63 3i1tO1 ARG 33 HD2 0.13 -0.01 0.01 -0.04 3.22 3.31 3i1tO1 ARG 33 HD3 0.09 0.02 0.01 -0.04 3.22 3.30 3i1tO1 HIS 34 H 0.06 0.15 -0.47 -0.55 8.41 7.61 3i1tO1 HIS 34 HA -0.25 0.16 0.68 -0.75 4.63 4.47 3i1tO1 HIS 34 HB2 0.04 -0.02 -0.13 -0.04 3.26 3.12 3i1tO1 HIS 34 HB3 -0.45 -0.11 0.10 -0.04 3.20 2.69 3i1tO1 HIS 34 HD2 -0.15 -0.10 -0.06 -0.04 6.97 6.62 3i1tO1 HIS 34 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.64 3i1tO1 ILE 35 H -0.40 0.19 0.25 -0.55 8.25 7.75 3i1tO1 ILE 35 HA -0.12 0.12 0.69 -0.75 4.18 4.11 3i1tO1 ILE 35 HB -0.16 0.01 -0.02 -0.04 1.89 1.68 3i1tO1 ILE 35 HG12 -0.11 0.29 -0.29 -0.04 1.49 1.34 3i1tO1 ILE 35 HG13 -0.09 -0.16 -0.02 -0.04 1.21 0.89 3i1tO1 ILE 35 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 3i1tO1 ILE 35 HD13 -0.13 -0.04 0.15 -0.04 0.88 0.82 3i1tO1 TYR 36 H 0.06 0.32 0.07 -0.55 8.29 8.18 3i1tO1 TYR 36 HA 0.04 0.09 1.04 -0.75 4.56 4.97 3i1tO1 TYR 36 HB2 0.14 0.03 0.13 -0.04 3.06 3.33 3i1tO1 TYR 36 HB3 0.07 -0.02 0.14 -0.04 2.98 3.13 3i1tO1 TYR 36 HD2 0.07 0.21 -0.05 -0.04 7.15 7.34 3i1tO1 TYR 36 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 3i1tO1 ALA 37 H 0.21 0.19 0.16 -0.55 8.40 8.41 3i1tO1 ALA 37 HA 0.12 0.15 0.20 -0.75 4.34 4.05 3i1tO1 ALA 37 HB3 0.08 0.09 -0.03 -0.04 1.41 1.52 3i1tO1 GLN 38 H 0.07 0.19 0.07 -0.55 8.47 8.25 3i1tO1 GLN 38 HA 0.05 0.01 0.81 -0.75 4.36 4.47 3i1tO1 GLN 38 HB2 0.03 0.15 0.02 -0.04 2.15 2.31 3i1tO1 GLN 38 HB3 0.05 0.03 0.00 -0.04 2.02 2.06 3i1tO1 GLN 38 HG2 0.07 -0.05 -0.12 -0.04 2.40 2.25 3i1tO1 GLN 38 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.34 3i1tO1 GLN 38 HE21 -0.07 -0.00 -0.04 -0.04 6.97 6.81 3i1tO1 GLN 38 HE22 0.06 0.02 -0.03 -0.04 7.69 7.70 3i1tO1 VAL 39 H 0.03 0.87 0.36 -0.55 8.24 8.95 3i1tO1 VAL 39 HA 0.04 0.21 0.83 -0.75 4.13 4.46 3i1tO1 VAL 39 HB 0.03 -0.19 0.22 -0.04 2.12 2.14 3i1tO1 VAL 39 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.75 3i1tO1 VAL 39 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 3i1tO1 ILE 40 H 0.03 0.24 0.17 -0.55 8.25 8.14 3i1tO1 ILE 40 HA 0.01 0.22 1.11 -0.75 4.18 4.76 3i1tO1 ILE 40 HB 0.01 -0.09 0.23 -0.04 1.89 2.00 3i1tO1 ILE 40 HG12 0.00 0.13 -0.18 -0.04 1.49 1.40 3i1tO1 ILE 40 HG13 0.01 -0.07 -0.45 -0.04 1.21 0.66 3i1tO1 ILE 40 HG23 0.00 0.08 -0.04 -0.04 0.93 0.93 3i1tO1 ILE 40 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 3i1tO1 ALA 41 H 0.01 0.12 0.14 -0.55 8.40 8.13 3i1tO1 ALA 41 HA 0.01 0.13 0.46 -0.75 4.34 4.19 3i1tO1 ALA 41 HB3 0.01 0.00 0.05 -0.04 1.41 1.44 3i1tO1 PRO 42 HA 0.01 0.10 0.36 -0.51 4.44 4.40 3i1tO1 PRO 42 HB2 0.01 -0.03 0.28 -0.04 2.28 2.50 3i1tO1 PRO 42 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 3i1tO1 PRO 42 HG2 0.01 -0.07 0.16 -0.04 2.03 2.09 3i1tO1 PRO 42 HG3 0.01 0.45 0.14 -0.04 2.03 2.59 3i1tO1 PRO 42 HD2 0.01 0.03 0.16 -0.04 3.68 3.83 3i1tO1 PRO 42 HD3 0.01 0.12 0.12 -0.04 3.65 3.86 3i1tO1 ASN 43 H 0.00 0.11 0.46 -0.55 8.53 8.56 3i1tO1 ASN 43 HA -0.00 0.14 0.50 -0.75 4.76 4.64 3i1tO1 ASN 43 HB2 -0.00 -0.00 0.11 -0.04 2.88 2.95 3i1tO1 ASN 43 HB3 0.00 0.13 -0.31 -0.04 2.79 2.58 3i1tO1 ASN 43 HD21 -0.00 -0.36 0.02 -0.04 7.03 6.65 3i1tO1 ASN 43 HD22 -0.00 0.11 -0.03 -0.04 7.74 7.78 3i1tO1 GLY 44 H -0.00 0.26 0.20 -0.55 8.43 8.34 3i1tO1 GLY 44 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 3i1tO1 GLY 44 HA3 -0.01 0.14 0.58 -0.51 4.01 4.21 3i1tO1 SER 45 H -0.00 0.13 -0.65 -0.55 8.46 7.38 3i1tO1 SER 45 HA -0.01 0.08 0.34 -0.75 4.49 4.14 3i1tO1 SER 45 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 3i1tO1 SER 45 HB3 -0.00 -0.15 0.11 -0.04 3.93 3.85 3i1tO1 GLU 46 H -0.00 0.05 -0.01 -0.55 8.60 8.09 3i1tO1 GLU 46 HA -0.00 0.04 0.32 -0.75 4.29 3.89 3i1tO1 GLU 46 HB2 0.00 0.02 0.07 -0.04 2.09 2.13 3i1tO1 GLU 46 HB3 0.00 -0.05 0.07 -0.04 1.99 1.97 3i1tO1 GLU 46 HG2 0.00 -0.03 -0.45 -0.04 2.34 1.82 3i1tO1 GLU 46 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 3i1tO1 VAL 47 H -0.00 0.15 0.13 -0.55 8.24 7.97 3i1tO1 VAL 47 HA 0.01 0.22 1.05 -0.75 4.13 4.65 3i1tO1 VAL 47 HB 0.00 -0.06 0.19 -0.04 2.12 2.21 3i1tO1 VAL 47 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 3i1tO1 VAL 47 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 3i1tO1 LEU 48 H 0.01 0.10 -0.04 -0.55 8.37 7.89 3i1tO1 LEU 48 HA 0.01 0.02 0.34 -0.75 4.35 3.96 3i1tO1 LEU 48 HB2 0.02 -0.07 0.05 -0.04 1.64 1.60 3i1tO1 LEU 48 HB3 0.01 0.04 -0.03 -0.04 1.64 1.63 3i1tO1 LEU 48 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 3i1tO1 LEU 48 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 3i1tO1 LEU 48 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3i1tO1 VAL 49 H 0.02 0.10 0.05 -0.55 8.24 7.85 3i1tO1 VAL 49 HA 0.02 0.27 0.89 -0.75 4.13 4.55 3i1tO1 VAL 49 HB 0.02 -0.05 -0.10 -0.04 2.12 1.95 3i1tO1 VAL 49 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.82 3i1tO1 VAL 49 HG23 0.02 0.03 -0.21 -0.04 0.95 0.75 3i1tO1 ALA 50 H 0.02 0.24 0.08 -0.55 8.40 8.19 3i1tO1 ALA 50 HA 0.04 -0.04 0.57 -0.75 4.34 4.16 3i1tO1 ALA 50 HB3 0.03 0.07 0.04 -0.04 1.41 1.50 3i1tO1 ALA 51 H 0.05 0.40 0.17 -0.55 8.40 8.47 3i1tO1 ALA 51 HA 0.03 0.12 0.95 -0.75 4.34 4.68 3i1tO1 ALA 51 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 3i1tO1 SER 52 H 0.02 0.13 0.11 -0.55 8.46 8.17 3i1tO1 SER 52 HA -0.03 0.25 0.86 -0.75 4.49 4.81 3i1tO1 SER 52 HB2 0.12 -0.02 0.04 -0.04 3.95 4.05 3i1tO1 SER 52 HB3 -0.10 -0.29 0.35 -0.04 3.93 3.85 3i1tO1 THR 53 H -0.23 0.12 0.29 -0.55 8.28 7.91 3i1tO1 THR 53 HA -0.06 0.24 0.92 -0.75 4.39 4.74 3i1tO1 THR 53 HB -0.10 -0.01 0.09 -0.04 4.32 4.27 3i1tO1 THR 53 HG23 -0.16 0.09 0.02 -0.04 1.22 1.13 3i1tO1 VAL 54 H -0.03 0.03 0.17 -0.55 8.24 7.86 3i1tO1 VAL 54 HA 0.08 0.10 0.29 -0.75 4.13 3.85 3i1tO1 VAL 54 HB -0.06 -0.03 0.12 -0.04 2.12 2.11 3i1tO1 VAL 54 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 3i1tO1 VAL 54 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 3i1tO1 GLU 55 H 0.02 -0.11 -0.75 -0.55 8.60 7.22 3i1tO1 GLU 55 HA 0.02 0.09 0.45 -0.75 4.29 4.09 3i1tO1 GLU 55 HB2 0.01 0.08 -0.16 -0.04 2.09 1.98 3i1tO1 GLU 55 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 3i1tO1 GLU 55 HG2 0.03 0.09 -0.02 -0.04 2.34 2.40 3i1tO1 GLU 55 HG3 0.05 -0.14 -0.11 -0.04 2.34 2.10 3i1tO1 LYS 56 H 0.01 0.15 0.17 -0.55 8.42 8.19 3i1tO1 LYS 56 HA 0.00 0.14 0.37 -0.75 4.32 4.08 3i1tO1 LYS 56 HB2 0.01 0.02 0.17 -0.04 1.87 2.02 3i1tO1 LYS 56 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 3i1tO1 LYS 56 HG2 0.00 0.03 0.09 -0.04 1.46 1.54 3i1tO1 LYS 56 HG3 0.00 0.03 0.04 -0.04 1.46 1.50 3i1tO1 LYS 56 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 3i1tO1 LYS 56 HD3 0.00 -0.09 0.11 -0.04 1.68 1.65 3i1tO1 LYS 56 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3i1tO1 LYS 56 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3i1tO1 ALA 57 H 0.00 0.06 -0.24 -0.55 8.40 7.68 3i1tO1 ALA 57 HA -0.00 0.12 0.36 -0.75 4.34 4.06 3i1tO1 ALA 57 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3i1tO1 ILE 58 H -0.01 0.10 -0.83 -0.55 8.25 6.96 3i1tO1 ILE 58 HA -0.01 0.14 0.64 -0.75 4.18 4.19 3i1tO1 ILE 58 HB -0.02 0.23 -0.00 -0.04 1.89 2.05 3i1tO1 ILE 58 HG12 -0.03 0.03 -0.03 -0.04 1.49 1.42 3i1tO1 ILE 58 HG13 -0.02 0.17 -0.02 -0.04 1.21 1.30 3i1tO1 ILE 58 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3i1tO1 ILE 58 HD13 -0.01 -0.15 -0.48 -0.04 0.88 0.21 3i1tO1 ALA 59 H -0.01 0.19 0.09 -0.55 8.40 8.13 3i1tO1 ALA 59 HA -0.02 0.03 0.27 -0.75 4.34 3.86 3i1tO1 ALA 59 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 3i1tO1 GLU 60 H -0.01 0.05 -0.55 -0.55 8.60 7.54 3i1tO1 GLU 60 HA -0.01 0.07 0.40 -0.75 4.29 4.00 3i1tO1 GLU 60 HB2 -0.01 -0.03 -0.00 -0.04 2.09 2.01 3i1tO1 GLU 60 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.90 3i1tO1 GLU 60 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 3i1tO1 GLU 60 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 3i1tO1 GLN 61 H -0.01 0.19 -0.15 -0.55 8.47 7.95 3i1tO1 GLN 61 HA -0.01 0.20 0.78 -0.75 4.36 4.57 3i1tO1 GLN 61 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.08 3i1tO1 GLN 61 HB3 -0.01 0.00 0.15 -0.04 2.02 2.11 3i1tO1 GLN 61 HG2 -0.01 -0.06 0.10 -0.04 2.40 2.39 3i1tO1 GLN 61 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 3i1tO1 GLN 61 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 3i1tO1 GLN 61 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 3i1tO1 LEU 62 H -0.01 0.49 -0.68 -0.55 8.37 7.61 3i1tO1 LEU 62 HA -0.02 0.02 0.84 -0.75 4.35 4.43 3i1tO1 LEU 62 HB2 -0.04 0.19 -0.31 -0.04 1.64 1.44 3i1tO1 LEU 62 HB3 -0.04 0.06 -0.00 -0.04 1.64 1.62 3i1tO1 LEU 62 HG -0.09 0.01 -0.21 -0.04 1.64 1.31 3i1tO1 LEU 62 HD13 -0.12 -0.02 -0.59 -0.04 0.93 0.15 3i1tO1 LEU 62 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.58 3i1tO1 LYS 63 H 0.00 0.12 0.05 -0.55 8.42 8.03 3i1tO1 LYS 63 HA 0.02 0.16 0.54 -0.75 4.32 4.28 3i1tO1 LYS 63 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 3i1tO1 LYS 63 HB3 0.04 -0.07 0.08 -0.04 1.79 1.80 3i1tO1 LYS 63 HG2 0.02 0.05 0.08 -0.04 1.46 1.56 3i1tO1 LYS 63 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 3i1tO1 LYS 63 HD2 0.03 -0.05 -0.13 -0.04 1.69 1.51 3i1tO1 LYS 63 HD3 0.08 0.02 -0.26 -0.04 1.68 1.48 3i1tO1 LYS 63 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3i1tO1 LYS 63 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3i1tO1 TYR 64 H 0.03 0.04 -0.11 -0.55 8.29 7.70 3i1tO1 TYR 64 HA -0.09 0.18 0.68 -0.75 4.56 4.57 3i1tO1 TYR 64 HB2 -0.06 0.14 -0.30 -0.04 3.06 2.81 3i1tO1 TYR 64 HB3 -0.07 -0.08 -0.06 -0.04 2.98 2.73 3i1tO1 TYR 64 HD2 -0.08 -0.01 -0.14 -0.04 7.15 6.88 3i1tO1 TYR 64 HE2 -0.07 0.08 0.04 -0.04 6.85 6.86 3i1tO1 THR 65 H -0.77 0.29 0.12 -0.55 8.28 7.37 3i1tO1 THR 65 HA -0.24 -0.01 0.27 -0.75 4.39 3.65 3i1tO1 THR 65 HB -0.50 -0.21 0.27 -0.04 4.32 3.85 3i1tO1 THR 65 HG23 -0.17 -0.01 -0.05 -0.04 1.22 0.95 3i1tO1 GLY 66 H -0.27 0.07 -0.75 -0.55 8.43 6.93 3i1tO1 GLY 66 HA2 -0.04 0.14 0.72 -0.51 4.01 4.32 3i1tO1 GLY 66 HA3 0.16 0.18 0.25 -0.51 4.01 4.09 3i1tO1 ASN 67 H -0.01 0.06 -0.05 -0.55 8.53 7.99 3i1tO1 ASN 67 HA 0.01 0.24 0.67 -0.75 4.76 4.92 3i1tO1 ASN 67 HB2 0.06 0.17 0.00 -0.04 2.88 3.07 3i1tO1 ASN 67 HB3 0.03 -0.02 0.13 -0.04 2.79 2.88 3i1tO1 ASN 67 HD21 -0.01 0.12 0.06 -0.04 7.03 7.15 3i1tO1 ASN 67 HD22 0.00 0.05 0.08 -0.04 7.74 7.84 3i1tO1 LYS 68 H -0.03 0.21 0.08 -0.55 8.42 8.12 3i1tO1 LYS 68 HA -0.05 0.10 0.46 -0.75 4.32 4.07 3i1tO1 LYS 68 HB2 -0.04 0.03 0.11 -0.04 1.87 1.93 3i1tO1 LYS 68 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.69 3i1tO1 LYS 68 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.32 3i1tO1 LYS 68 HG3 -0.04 0.05 -0.19 -0.04 1.46 1.24 3i1tO1 LYS 68 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 3i1tO1 LYS 68 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 3i1tO1 LYS 68 HE2 -0.06 0.04 -0.04 -0.04 2.99 2.88 3i1tO1 LYS 68 HE3 -0.06 0.04 0.03 -0.04 2.99 2.96 3i1tO1 ASP 69 H -0.02 0.05 -0.22 -0.55 8.40 7.66 3i1tO1 ASP 69 HA -0.03 0.17 0.49 -0.75 4.63 4.51 3i1tO1 ASP 69 HB2 -0.02 -0.09 0.11 -0.04 2.71 2.67 3i1tO1 ASP 69 HB3 -0.02 0.09 0.01 -0.04 2.70 2.74 3i1tO1 ALA 70 H -0.03 0.06 -0.03 -0.55 8.40 7.86 3i1tO1 ALA 70 HA -0.06 0.05 0.34 -0.75 4.34 3.92 3i1tO1 ALA 70 HB3 -0.07 0.05 0.04 -0.04 1.41 1.39 3i1tO1 ALA 71 H -0.05 0.67 -0.13 -0.55 8.40 8.35 3i1tO1 ALA 71 HA -0.06 0.04 0.51 -0.75 4.34 4.08 3i1tO1 ALA 71 HB3 -0.07 0.01 0.13 -0.04 1.41 1.44 3i1tO1 ALA 72 H -0.05 0.29 -0.14 -0.55 8.40 7.95 3i1tO1 ALA 72 HA -0.06 0.04 0.37 -0.75 4.34 3.94 3i1tO1 ALA 72 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 3i1tO1 ALA 73 H -0.04 1.33 0.28 -0.55 8.40 9.43 3i1tO1 ALA 73 HA -0.03 0.07 0.57 -0.75 4.34 4.20 3i1tO1 ALA 73 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 3i1tO1 VAL 74 H -0.05 0.58 0.18 -0.55 8.24 8.40 3i1tO1 VAL 74 HA -0.03 0.06 0.36 -0.75 4.13 3.77 3i1tO1 VAL 74 HB -0.03 0.01 -0.07 -0.04 2.12 1.99 3i1tO1 VAL 74 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.64 3i1tO1 VAL 74 HG23 -0.07 0.10 -0.10 -0.04 0.95 0.84 3i1tO1 GLY 75 H -0.04 0.01 -0.90 -0.55 8.43 6.96 3i1tO1 GLY 75 HA2 -0.05 -0.02 0.42 -0.51 4.01 3.85 3i1tO1 GLY 75 HA3 -0.06 0.25 0.35 -0.51 4.01 4.03 3i1tO1 LYS 76 H -0.03 0.32 -0.06 -0.55 8.42 8.09 3i1tO1 LYS 76 HA -0.02 0.04 0.43 -0.75 4.32 4.02 3i1tO1 LYS 76 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.92 3i1tO1 LYS 76 HB3 -0.02 0.16 0.20 -0.04 1.79 2.08 3i1tO1 LYS 76 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.38 3i1tO1 LYS 76 HG3 -0.01 -0.02 -0.18 -0.04 1.46 1.22 3i1tO1 LYS 76 HD2 -0.01 0.02 0.10 -0.04 1.69 1.75 3i1tO1 LYS 76 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 3i1tO1 LYS 76 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3i1tO1 LYS 76 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3i1tO1 ALA 77 H -0.02 0.26 -0.48 -0.55 8.40 7.62 3i1tO1 ALA 77 HA -0.01 0.07 0.45 -0.75 4.34 4.10 3i1tO1 ALA 77 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 3i1tO1 VAL 78 H -0.01 0.81 0.11 -0.55 8.24 8.61 3i1tO1 VAL 78 HA 0.01 -0.09 0.27 -0.75 4.13 3.57 3i1tO1 VAL 78 HB -0.01 0.14 0.07 -0.04 2.12 2.28 3i1tO1 VAL 78 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.73 3i1tO1 VAL 78 HG23 0.03 0.03 0.01 -0.04 0.95 0.97 3i1tO1 ALA 79 H -0.02 0.61 -0.34 -0.55 8.40 8.09 3i1tO1 ALA 79 HA -0.01 -0.05 0.37 -0.75 4.34 3.90 3i1tO1 ALA 79 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 3i1tO1 GLU 80 H -0.01 0.46 -0.20 -0.55 8.60 8.31 3i1tO1 GLU 80 HA 0.00 0.06 0.42 -0.75 4.29 4.02 3i1tO1 GLU 80 HB2 -0.00 0.06 0.20 -0.04 2.09 2.31 3i1tO1 GLU 80 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 3i1tO1 GLU 80 HG2 -0.00 0.09 0.16 -0.04 2.34 2.54 3i1tO1 GLU 80 HG3 -0.00 -0.04 0.10 -0.04 2.34 2.35 3i1tO1 ARG 81 H 0.00 0.69 -0.09 -0.55 8.46 8.52 3i1tO1 ARG 81 HA 0.01 0.04 0.42 -0.75 4.34 4.05 3i1tO1 ARG 81 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 3i1tO1 ARG 81 HB3 0.01 -0.07 0.02 -0.04 1.80 1.71 3i1tO1 ARG 81 HG2 0.01 -0.02 0.00 -0.04 1.67 1.61 3i1tO1 ARG 81 HG3 0.01 0.36 -0.03 -0.04 1.67 1.96 3i1tO1 ARG 81 HD2 0.01 -0.09 -0.27 -0.04 3.22 2.82 3i1tO1 ARG 81 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 3i1tO1 ALA 82 H 0.01 0.82 -0.09 -0.55 8.40 8.60 3i1tO1 ALA 82 HA 0.02 -0.03 0.50 -0.75 4.34 4.08 3i1tO1 ALA 82 HB3 0.02 0.04 0.03 -0.04 1.41 1.47 3i1tO1 LEU 83 H 0.01 0.30 -0.63 -0.55 8.37 7.51 3i1tO1 LEU 83 HA 0.01 0.03 0.56 -0.75 4.35 4.20 3i1tO1 LEU 83 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 3i1tO1 LEU 83 HB3 0.01 0.16 0.16 -0.04 1.64 1.92 3i1tO1 LEU 83 HG 0.01 -0.00 -0.06 -0.04 1.64 1.55 3i1tO1 LEU 83 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3i1tO1 LEU 83 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3i1tO1 GLU 84 H 0.01 0.18 -0.36 -0.55 8.60 7.88 3i1tO1 GLU 84 HA 0.01 0.05 0.33 -0.75 4.29 3.92 3i1tO1 GLU 84 HB2 0.01 0.04 0.24 -0.04 2.09 2.34 3i1tO1 GLU 84 HB3 0.01 -0.03 0.22 -0.04 1.99 2.15 3i1tO1 GLU 84 HG2 0.01 -0.00 0.03 -0.04 2.34 2.33 3i1tO1 GLU 84 HG3 0.01 -0.06 0.02 -0.04 2.34 2.26 3i1tO1 LYS 85 H 0.01 0.26 0.01 -0.55 8.42 8.15 3i1tO1 LYS 85 HA 0.01 0.12 0.50 -0.75 4.32 4.20 3i1tO1 LYS 85 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 3i1tO1 LYS 85 HB3 0.01 0.00 0.06 -0.04 1.79 1.83 3i1tO1 LYS 85 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 3i1tO1 LYS 85 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 3i1tO1 LYS 85 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 3i1tO1 LYS 85 HD3 0.01 0.05 -0.00 -0.04 1.68 1.69 3i1tO1 LYS 85 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3i1tO1 LYS 85 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 3i1tO1 GLY 86 H 0.01 0.10 -0.86 -0.55 8.43 7.14 3i1tO1 GLY 86 HA2 0.01 0.09 0.17 -0.51 4.01 3.78 3i1tO1 GLY 86 HA3 0.01 0.12 0.56 -0.51 4.01 4.19 3i1tO1 ILE 87 H 0.02 -0.00 -0.24 -0.55 8.25 7.47 3i1tO1 ILE 87 HA 0.02 0.12 0.51 -0.75 4.18 4.08 3i1tO1 ILE 87 HB 0.02 -0.03 0.19 -0.04 1.89 2.03 3i1tO1 ILE 87 HG12 0.02 -0.09 -0.14 -0.04 1.49 1.24 3i1tO1 ILE 87 HG13 0.02 -0.07 -0.05 -0.04 1.21 1.07 3i1tO1 ILE 87 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.84 3i1tO1 ILE 87 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 3i1tO1 LYS 88 H 0.02 0.46 0.04 -0.55 8.42 8.39 3i1tO1 LYS 88 HA 0.04 0.10 0.77 -0.75 4.32 4.47 3i1tO1 LYS 88 HB2 0.03 -0.18 0.06 -0.04 1.87 1.74 3i1tO1 LYS 88 HB3 0.02 0.04 -0.09 -0.04 1.79 1.73 3i1tO1 LYS 88 HG2 0.02 0.15 0.09 -0.04 1.46 1.68 3i1tO1 LYS 88 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 3i1tO1 LYS 88 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 3i1tO1 LYS 88 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 3i1tO1 LYS 88 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 3i1tO1 LYS 88 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 3i1tO1 ASP 89 H 0.06 0.01 0.02 -0.55 8.40 7.94 3i1tO1 ASP 89 HA 0.07 0.22 0.48 -0.75 4.63 4.65 3i1tO1 ASP 89 HB2 0.03 -0.07 -0.00 -0.04 2.71 2.63 3i1tO1 ASP 89 HB3 0.03 0.28 0.09 -0.04 2.70 3.05 3i1tO1 VAL 90 H 0.10 0.15 0.09 -0.55 8.24 8.03 3i1tO1 VAL 90 HA 0.05 0.10 0.46 -0.75 4.13 4.00 3i1tO1 VAL 90 HB 0.07 0.03 0.45 -0.04 2.12 2.63 3i1tO1 VAL 90 HG13 0.04 0.09 0.09 -0.04 0.97 1.15 3i1tO1 VAL 90 HG23 0.09 -0.04 -0.28 -0.04 0.95 0.68 3i1tO1 SER 91 H 0.09 0.60 0.30 -0.55 8.46 8.91 3i1tO1 SER 91 HA 0.14 0.18 0.88 -0.75 4.49 4.94 3i1tO1 SER 91 HB2 0.06 0.02 -0.04 -0.04 3.95 3.94 3i1tO1 SER 91 HB3 0.07 -0.02 -0.01 -0.04 3.93 3.93 3i1tO1 PHE 92 H 0.30 0.23 0.13 -0.55 8.34 8.45 3i1tO1 PHE 92 HA 0.09 -0.04 0.73 -0.75 4.62 4.64 3i1tO1 PHE 92 HB2 0.30 0.05 0.01 -0.04 3.15 3.46 3i1tO1 PHE 92 HB3 0.21 0.01 0.14 -0.04 3.06 3.38 3i1tO1 PHE 92 HD2 0.09 -0.02 -0.05 -0.04 7.28 7.25 3i1tO1 PHE 92 HE2 0.19 -0.03 -0.10 -0.04 7.38 7.41 3i1tO1 PHE 92 HZ 0.07 -0.04 -0.05 -0.04 7.32 7.26 3i1tO1 ASP 93 H -0.21 0.05 0.17 -0.55 8.40 7.87 3i1tO1 ASP 93 HA -0.09 0.14 0.75 -0.75 4.63 4.67 3i1tO1 ASP 93 HB2 -0.05 0.11 -0.03 -0.04 2.71 2.71 3i1tO1 ASP 93 HB3 -0.11 -0.01 -0.03 -0.04 2.70 2.51 3i1tO1 ARG 94 H -0.09 0.23 0.08 -0.55 8.46 8.13 3i1tO1 ARG 94 HA -0.30 0.12 0.31 -0.75 4.34 3.72 3i1tO1 ARG 94 HB2 0.24 0.14 0.03 -0.04 1.90 2.27 3i1tO1 ARG 94 HB3 0.25 -0.02 0.00 -0.04 1.80 1.99 3i1tO1 ARG 94 HG2 0.09 -0.03 -0.01 -0.04 1.67 1.68 3i1tO1 ARG 94 HG3 0.09 -0.17 -0.37 -0.04 1.67 1.18 3i1tO1 ARG 94 HD2 0.24 0.40 -0.16 -0.04 3.22 3.66 3i1tO1 ARG 94 HD3 0.28 -0.08 -0.03 -0.04 3.22 3.35 3i1tO1 SER 95 H -0.04 -0.02 -0.45 -0.55 8.46 7.41 3i1tO1 SER 95 HA -0.02 0.01 0.20 -0.75 4.49 3.92 3i1tO1 SER 95 HB2 0.34 0.26 -0.18 -0.04 3.95 4.33 3i1tO1 SER 95 HB3 0.12 -0.02 0.06 -0.04 3.93 4.04 3i1tO1 GLY 96 H -0.02 0.05 -0.18 -0.55 8.43 7.73 3i1tO1 GLY 96 HA2 -0.06 -0.02 0.18 -0.51 4.01 3.60 3i1tO1 GLY 96 HA3 -0.19 0.13 0.34 -0.51 4.01 3.78 3i1tO1 PHE 97 H -0.06 0.35 -1.14 -0.55 8.34 6.94 3i1tO1 PHE 97 HA 0.05 -0.04 0.51 -0.75 4.62 4.38 3i1tO1 PHE 97 HB2 0.04 0.34 0.22 -0.04 3.15 3.71 3i1tO1 PHE 97 HB3 0.05 -0.10 0.09 -0.04 3.06 3.06 3i1tO1 PHE 97 HD2 0.02 0.08 0.12 -0.04 7.28 7.46 3i1tO1 PHE 97 HE2 0.00 -0.04 0.07 -0.04 7.38 7.38 3i1tO1 PHE 97 HZ -0.13 0.07 0.07 -0.04 7.32 7.28 3i1tO1 GLN 98 H 0.19 0.10 0.17 -0.55 8.47 8.39 3i1tO1 GLN 98 HA 0.16 0.06 0.31 -0.75 4.36 4.13 3i1tO1 GLN 98 HB2 0.13 0.04 0.14 -0.04 2.15 2.43 3i1tO1 GLN 98 HB3 0.24 -0.12 -0.07 -0.04 2.02 2.04 3i1tO1 GLN 98 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.29 3i1tO1 GLN 98 HG3 0.12 -0.02 0.00 -0.04 2.39 2.45 3i1tO1 GLN 98 HE21 0.02 0.03 0.00 -0.04 6.97 6.99 3i1tO1 GLN 98 HE22 0.05 -0.00 0.00 -0.04 7.69 7.70 3i1tO1 TYR 99 H 0.30 0.19 0.06 -0.55 8.29 8.29 3i1tO1 TYR 99 HA 0.22 0.07 0.53 -0.75 4.56 4.63 3i1tO1 TYR 99 HB2 0.20 0.02 0.10 -0.04 3.06 3.34 3i1tO1 TYR 99 HB3 0.15 0.02 0.24 -0.04 2.98 3.34 3i1tO1 TYR 99 HD2 0.29 -0.00 0.02 -0.04 7.15 7.43 3i1tO1 TYR 99 HE2 0.03 0.02 -0.03 -0.04 6.85 6.82 3i1tO1 HIS 100 H -0.03 -0.12 0.03 -0.55 8.41 7.75 3i1tO1 HIS 100 HA -0.10 0.35 1.10 -0.75 4.63 5.23 3i1tO1 HIS 100 HB2 0.04 0.10 -0.25 -0.04 3.26 3.11 3i1tO1 HIS 100 HB3 0.04 -0.10 -0.42 -0.04 3.20 2.69 3i1tO1 HIS 100 HD2 0.03 -0.03 -0.14 -0.04 6.97 6.78 3i1tO1 HIS 100 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 3i1tO1 GLY 101 H -0.20 -0.07 0.10 -0.55 8.43 7.71 3i1tO1 GLY 101 HA2 -0.45 0.38 0.76 -0.51 4.01 4.19 3i1tO1 GLY 101 HA3 -0.43 0.04 0.49 -0.51 4.01 3.60 3i1tO1 ARG 102 H -0.15 0.22 0.16 -0.55 8.46 8.14 3i1tO1 ARG 102 HA -0.10 0.19 0.46 -0.75 4.34 4.14 3i1tO1 ARG 102 HB2 -0.11 -0.06 0.13 -0.04 1.90 1.82 3i1tO1 ARG 102 HB3 -0.08 0.07 -0.02 -0.04 1.80 1.72 3i1tO1 ARG 102 HG2 -0.07 0.06 -0.09 -0.04 1.67 1.52 3i1tO1 ARG 102 HG3 -0.09 -0.02 0.01 -0.04 1.67 1.53 3i1tO1 ARG 102 HD2 -0.09 0.00 -0.00 -0.04 3.22 3.09 3i1tO1 ARG 102 HD3 -0.06 -0.03 -0.15 -0.04 3.22 2.94 3i1tO1 VAL 103 H -0.08 -0.02 -0.19 -0.55 8.24 7.40 3i1tO1 VAL 103 HA 0.10 0.17 0.53 -0.75 4.13 4.17 3i1tO1 VAL 103 HB 0.04 -0.23 0.20 -0.04 2.12 2.08 3i1tO1 VAL 103 HG13 0.48 0.06 -0.04 -0.04 0.97 1.42 3i1tO1 VAL 103 HG23 0.04 0.04 0.08 -0.04 0.95 1.07 3i1tO1 GLN 104 H -0.25 -0.21 -0.28 -0.55 8.47 7.19 3i1tO1 GLN 104 HA -1.10 0.06 0.14 -0.75 4.36 2.70 3i1tO1 GLN 104 HB2 -0.39 -0.19 -0.23 -0.04 2.15 1.29 3i1tO1 GLN 104 HB3 -0.25 0.18 -0.28 -0.04 2.02 1.63 3i1tO1 GLN 104 HG2 -0.16 -0.00 -0.09 -0.04 2.40 2.11 3i1tO1 GLN 104 HG3 -0.41 0.02 0.01 -0.04 2.39 1.96 3i1tO1 GLN 104 HE21 0.07 -0.01 0.04 -0.04 6.97 7.03 3i1tO1 GLN 104 HE22 0.09 -0.02 0.04 -0.04 7.69 7.77 3i1tO1 ALA 105 H -0.16 0.29 -0.53 -0.55 8.40 7.46 3i1tO1 ALA 105 HA -0.09 0.08 0.75 -0.75 4.34 4.33 3i1tO1 ALA 105 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 3i1tO1 LEU 106 H -0.09 0.90 0.17 -0.55 8.37 8.81 3i1tO1 LEU 106 HA -0.08 -0.06 0.18 -0.75 4.35 3.64 3i1tO1 LEU 106 HB2 -0.04 0.07 0.03 -0.04 1.64 1.66 3i1tO1 LEU 106 HB3 0.02 -0.08 0.12 -0.04 1.64 1.66 3i1tO1 LEU 106 HG 0.01 0.03 -0.26 -0.04 1.64 1.38 3i1tO1 LEU 106 HD13 -0.04 -0.03 -0.21 -0.04 0.93 0.61 3i1tO1 LEU 106 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.77 3i1tO1 ALA 107 H -0.19 0.56 -0.46 -0.55 8.40 7.77 3i1tO1 ALA 107 HA -0.90 0.04 0.35 -0.75 4.34 3.07 3i1tO1 ALA 107 HB3 -0.39 -0.02 -0.00 -0.04 1.41 0.96 3i1tO1 ASP 108 H -0.04 0.29 -0.05 -0.55 8.40 8.05 3i1tO1 ASP 108 HA 0.18 -0.02 0.35 -0.75 4.63 4.38 3i1tO1 ASP 108 HB2 0.09 -0.06 0.13 -0.04 2.71 2.83 3i1tO1 ASP 108 HB3 0.19 0.00 0.14 -0.04 2.70 2.99 3i1tO1 ALA 109 H -0.13 0.44 -0.89 -0.55 8.40 7.26 3i1tO1 ALA 109 HA -0.05 -0.04 0.59 -0.75 4.34 4.08 3i1tO1 ALA 109 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 3i1tO1 ALA 110 H -0.11 -0.04 -0.81 -0.55 8.40 6.89 3i1tO1 ALA 110 HA -0.07 0.08 0.39 -0.75 4.34 3.99 3i1tO1 ALA 110 HB3 -0.25 0.04 -0.02 -0.04 1.41 1.13 3i1tO1 ARG 111 H 0.01 0.10 0.15 -0.55 8.46 8.17 3i1tO1 ARG 111 HA 0.11 0.79 0.89 -0.75 4.34 5.38 3i1tO1 ARG 111 HB2 0.52 -0.10 -0.03 -0.04 1.90 2.26 3i1tO1 ARG 111 HB3 0.19 0.01 0.10 -0.04 1.80 2.06 3i1tO1 ARG 111 HG2 0.08 0.07 0.01 -0.04 1.67 1.79 3i1tO1 ARG 111 HG3 0.16 0.00 0.24 -0.04 1.67 2.03 3i1tO1 ARG 111 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 3i1tO1 ARG 111 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 3i1tO1 GLU 112 H 0.03 0.13 0.22 -0.55 8.60 8.44 3i1tO1 GLU 112 HA 0.03 0.14 0.56 -0.75 4.29 4.26 3i1tO1 GLU 112 HB2 0.01 0.03 0.01 -0.04 2.09 2.10 3i1tO1 GLU 112 HB3 0.02 0.01 0.13 -0.04 1.99 2.10 3i1tO1 GLU 112 HG2 0.01 0.19 0.27 -0.04 2.34 2.77 3i1tO1 GLU 112 HG3 -0.00 -0.19 0.11 -0.04 2.34 2.22 3i1tO1 ALA 113 H 0.00 0.05 -0.06 -0.55 8.40 7.84 3i1tO1 ALA 113 HA 0.00 0.24 0.76 -0.75 4.34 4.59 3i1tO1 ALA 113 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 3i1tO1 GLY 114 H 0.01 0.05 -0.94 -0.55 8.43 7.01 3i1tO1 GLY 114 HA2 0.01 0.18 0.62 -0.51 4.01 4.30 3i1tO1 GLY 114 HA3 -0.00 -0.02 -0.01 -0.51 4.01 3.46 3i1tO1 LEU 115 H 0.02 0.00 0.06 -0.55 8.37 7.91 3i1tO1 LEU 115 HA 0.03 0.10 0.34 -0.75 4.35 4.06 3i1tO1 LEU 115 HB2 0.05 -0.23 0.14 -0.04 1.64 1.56 3i1tO1 LEU 115 HB3 0.03 0.08 0.01 -0.04 1.64 1.73 3i1tO1 LEU 115 HG 0.05 0.00 -0.05 -0.04 1.64 1.60 3i1tO1 LEU 115 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3i1tO1 LEU 115 HD23 0.06 0.05 -0.26 -0.04 0.89 0.71 3i1tO1 GLN 116 H 0.06 0.10 0.11 -0.55 8.47 8.19 3i1tO1 GLN 116 HA 0.09 0.16 0.83 -0.75 4.36 4.69 3i1tO1 GLN 116 HB2 0.03 -0.01 0.17 -0.04 2.15 2.30 3i1tO1 GLN 116 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 3i1tO1 GLN 116 HG2 0.01 -0.01 0.01 -0.04 2.40 2.38 3i1tO1 GLN 116 HG3 0.01 -0.02 0.02 -0.04 2.39 2.37 3i1tO1 GLN 116 HE21 0.02 0.08 -0.04 -0.04 6.97 6.99 3i1tO1 GLN 116 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 3i1tO1 PHE 117 H 0.29 0.24 0.01 -0.55 8.34 8.33 3i1tO1 PHE 117 HA 0.01 0.16 0.64 -0.75 4.62 4.68 3i1tO1 PHE 117 HB2 0.02 -0.04 -0.12 -0.04 3.15 2.97 3i1tO1 PHE 117 HB3 -0.01 0.11 -0.22 -0.04 3.06 2.89 3i1tO1 PHE 117 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.13 3i1tO1 PHE 117 HE2 -0.14 -0.04 -0.09 -0.04 7.38 7.08 3i1tO1 PHE 117 HZ -0.04 -0.03 -0.12 -0.04 7.32 7.08