============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 7 0.900 -33.650 -92.441 9.380 -99.200 -91.000 HIS 9 0.900 -38.587 -90.477 16.190 -99.200 -91.000 TYR 38 0.840 -27.858 -94.076 -11.797 -99.200 -91.000 HIS 60 0.900 -21.448-108.615 11.419 -99.200 -91.000 PHE 75 1.000 -43.514-101.606 7.327 -99.200 -91.000 HIS 102 0.900 -41.268 -93.582 13.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1rS1 MET 1 HA 0.01 -0.08 0.23 -0.75 4.52 3.92 3i1rS1 MET 1 HB2 0.01 0.01 0.07 -0.04 2.15 2.19 3i1rS1 MET 1 HB3 0.01 -0.02 -0.07 -0.04 2.03 1.90 3i1rS1 MET 1 HG2 0.00 0.02 0.09 -0.04 2.63 2.71 3i1rS1 MET 1 HG3 0.00 -0.04 0.09 -0.04 2.56 2.58 3i1rS1 MET 1 HE3 0.01 -0.02 0.08 -0.04 2.10 2.12 3i1rS1 GLU 2 H 0.01 0.01 0.11 -0.55 8.60 8.19 3i1rS1 GLU 2 HA 0.02 0.16 0.85 -0.75 4.29 4.57 3i1rS1 GLU 2 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 3i1rS1 GLU 2 HB3 0.03 -0.01 -0.11 -0.04 1.99 1.86 3i1rS1 GLU 2 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 3i1rS1 GLU 2 HG3 0.01 -0.00 -0.06 -0.04 2.34 2.25 3i1rS1 THR 3 H 0.02 -0.05 0.06 -0.55 8.28 7.76 3i1rS1 THR 3 HA 0.02 -0.09 0.39 -0.75 4.39 3.96 3i1rS1 THR 3 HB 0.02 -0.01 -0.03 -0.04 4.32 4.25 3i1rS1 THR 3 HG23 0.02 0.06 -0.33 -0.04 1.22 0.93 3i1rS1 ILE 4 H 0.02 0.08 0.12 -0.55 8.25 7.91 3i1rS1 ILE 4 HA 0.02 0.21 0.98 -0.75 4.18 4.64 3i1rS1 ILE 4 HB 0.02 0.16 0.16 -0.04 1.89 2.19 3i1rS1 ILE 4 HG12 0.01 -0.05 -0.21 -0.04 1.49 1.21 3i1rS1 ILE 4 HG13 0.00 -0.02 -0.28 -0.04 1.21 0.87 3i1rS1 ILE 4 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.72 3i1rS1 ILE 4 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 3i1rS1 ALA 5 H -0.01 0.61 0.39 -0.55 8.40 8.85 3i1rS1 ALA 5 HA -0.01 0.05 0.45 -0.75 4.34 4.07 3i1rS1 ALA 5 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 3i1rS1 LYS 6 H -0.02 0.28 0.21 -0.55 8.42 8.33 3i1rS1 LYS 6 HA -0.03 0.17 0.97 -0.75 4.32 4.68 3i1rS1 LYS 6 HB2 -0.06 0.05 -0.08 -0.04 1.87 1.74 3i1rS1 LYS 6 HB3 -0.09 -0.02 -0.05 -0.04 1.79 1.59 3i1rS1 LYS 6 HG2 -0.03 -0.10 -0.07 -0.04 1.46 1.23 3i1rS1 LYS 6 HG3 -0.04 -0.00 -0.09 -0.04 1.46 1.29 3i1rS1 LYS 6 HD2 -0.06 0.01 -0.14 -0.04 1.69 1.46 3i1rS1 LYS 6 HD3 -0.04 -0.01 -0.15 -0.04 1.68 1.44 3i1rS1 LYS 6 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.85 3i1rS1 LYS 6 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 3i1rS1 HIS 7 H 0.07 0.49 0.28 -0.55 8.41 8.70 3i1rS1 HIS 7 HA -0.01 0.16 0.87 -0.75 4.63 4.90 3i1rS1 HIS 7 HB2 -0.02 0.04 -0.01 -0.04 3.26 3.23 3i1rS1 HIS 7 HB3 -0.02 -0.13 0.17 -0.04 3.20 3.18 3i1rS1 HIS 7 HD2 -0.00 0.03 -0.05 -0.04 6.97 6.90 3i1rS1 HIS 7 HE1 0.04 0.13 -0.09 -0.04 7.75 7.79 3i1rS1 ARG 8 H 0.26 0.23 0.15 -0.55 8.46 8.54 3i1rS1 ARG 8 HA 0.25 0.07 0.81 -0.75 4.34 4.72 3i1rS1 ARG 8 HB2 0.07 0.04 0.06 -0.04 1.90 2.03 3i1rS1 ARG 8 HB3 -0.34 0.01 0.05 -0.04 1.80 1.49 3i1rS1 ARG 8 HG2 -0.19 -0.01 -0.20 -0.04 1.67 1.23 3i1rS1 ARG 8 HG3 -0.04 0.04 -0.15 -0.04 1.67 1.48 3i1rS1 ARG 8 HD2 -0.13 0.01 -0.07 -0.04 3.22 2.98 3i1rS1 ARG 8 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.08 3i1rS1 HIS 9 H 0.17 0.13 0.17 -0.55 8.41 8.34 3i1rS1 HIS 9 HA -0.01 0.03 0.33 -0.75 4.63 4.23 3i1rS1 HIS 9 HB2 0.10 0.15 0.08 -0.04 3.26 3.55 3i1rS1 HIS 9 HB3 0.05 0.01 0.15 -0.04 3.20 3.36 3i1rS1 HIS 9 HD2 0.09 0.02 -0.22 -0.04 6.97 6.81 3i1rS1 HIS 9 HE1 0.11 0.01 -0.01 -0.04 7.75 7.82 3i1rS1 ALA 10 H -0.11 0.39 -0.17 -0.55 8.40 7.96 3i1rS1 ALA 10 HA -0.24 0.13 0.57 -0.75 4.34 4.04 3i1rS1 ALA 10 HB3 -0.51 -0.03 -0.05 -0.04 1.41 0.77 3i1rS1 ARG 11 H -0.05 0.15 0.07 -0.55 8.46 8.07 3i1rS1 ARG 11 HA -0.03 0.33 0.74 -0.75 4.34 4.63 3i1rS1 ARG 11 HB2 0.00 -0.05 0.17 -0.04 1.90 1.99 3i1rS1 ARG 11 HB3 -0.01 -0.02 0.24 -0.04 1.80 1.97 3i1rS1 ARG 11 HG2 0.00 -0.01 0.02 -0.04 1.67 1.63 3i1rS1 ARG 11 HG3 0.01 0.09 -0.09 -0.04 1.67 1.64 3i1rS1 ARG 11 HD2 0.04 -0.00 0.05 -0.04 3.22 3.26 3i1rS1 ARG 11 HD3 0.02 -0.04 0.03 -0.04 3.22 3.18 3i1rS1 SER 12 H -0.08 0.07 -0.66 -0.55 8.46 7.24 3i1rS1 SER 12 HA -0.03 0.22 0.41 -0.75 4.49 4.34 3i1rS1 SER 12 HB2 -0.05 0.08 -0.05 -0.04 3.95 3.90 3i1rS1 SER 12 HB3 -0.06 -0.03 -0.12 -0.04 3.93 3.68 3i1rS1 SER 13 H -0.04 -0.09 0.01 -0.55 8.46 7.80 3i1rS1 SER 13 HA -0.04 0.28 0.33 -0.75 4.49 4.31 3i1rS1 SER 13 HB2 -0.02 0.04 -0.03 -0.04 3.95 3.89 3i1rS1 SER 13 HB3 -0.02 0.14 -0.02 -0.04 3.93 3.98 3i1rS1 ALA 14 H -0.04 -0.14 -0.07 -0.55 8.40 7.60 3i1rS1 ALA 14 HA -0.04 0.05 0.26 -0.75 4.34 3.85 3i1rS1 ALA 14 HB3 -0.03 0.09 0.14 -0.04 1.41 1.56 3i1rS1 GLN 15 H -0.02 0.28 -0.09 -0.55 8.47 8.10 3i1rS1 GLN 15 HA -0.00 0.16 0.44 -0.75 4.36 4.21 3i1rS1 GLN 15 HB2 -0.01 0.07 0.11 -0.04 2.15 2.28 3i1rS1 GLN 15 HB3 -0.01 -0.12 0.06 -0.04 2.02 1.91 3i1rS1 GLN 15 HG2 -0.00 0.01 -0.19 -0.04 2.40 2.18 3i1rS1 GLN 15 HG3 -0.00 0.07 0.03 -0.04 2.39 2.44 3i1rS1 GLN 15 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 3i1rS1 GLN 15 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 3i1rS1 LYS 16 H -0.02 -0.08 -0.31 -0.55 8.42 7.46 3i1rS1 LYS 16 HA -0.01 0.19 0.24 -0.75 4.32 3.98 3i1rS1 LYS 16 HB2 -0.02 -0.20 0.01 -0.04 1.87 1.62 3i1rS1 LYS 16 HB3 -0.01 0.04 0.02 -0.04 1.79 1.79 3i1rS1 LYS 16 HG2 -0.01 0.11 -0.00 -0.04 1.46 1.52 3i1rS1 LYS 16 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.37 3i1rS1 LYS 16 HD2 -0.02 -0.09 0.01 -0.04 1.69 1.55 3i1rS1 LYS 16 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3i1rS1 LYS 16 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 3i1rS1 LYS 16 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 3i1rS1 VAL 17 H -0.02 -0.10 -0.21 -0.55 8.24 7.36 3i1rS1 VAL 17 HA -0.02 -0.00 0.61 -0.75 4.13 3.96 3i1rS1 VAL 17 HB -0.04 0.05 0.11 -0.04 2.12 2.20 3i1rS1 VAL 17 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 3i1rS1 VAL 17 HG23 -0.05 -0.05 -0.06 -0.04 0.95 0.75 3i1rS1 ARG 18 H -0.01 0.61 -0.02 -0.55 8.46 8.49 3i1rS1 ARG 18 HA 0.01 -0.08 0.53 -0.75 4.34 4.04 3i1rS1 ARG 18 HB2 0.01 0.10 0.20 -0.04 1.90 2.17 3i1rS1 ARG 18 HB3 0.02 0.01 0.07 -0.04 1.80 1.86 3i1rS1 ARG 18 HG2 0.03 -0.08 0.08 -0.04 1.67 1.66 3i1rS1 ARG 18 HG3 0.00 -0.06 -0.02 -0.04 1.67 1.55 3i1rS1 ARG 18 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.06 3i1rS1 ARG 18 HD3 0.02 0.02 0.03 -0.04 3.22 3.26 3i1rS1 LEU 19 H 0.01 -0.08 0.02 -0.55 8.37 7.78 3i1rS1 LEU 19 HA 0.01 0.10 0.45 -0.75 4.35 4.14 3i1rS1 LEU 19 HB2 -0.00 0.16 -0.90 -0.04 1.64 0.86 3i1rS1 LEU 19 HB3 0.00 -0.07 -0.09 -0.04 1.64 1.44 3i1rS1 LEU 19 HG 0.00 -0.05 -0.02 -0.04 1.64 1.52 3i1rS1 LEU 19 HD13 0.00 0.04 0.12 -0.04 0.93 1.06 3i1rS1 LEU 19 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3i1rS1 VAL 20 H 0.00 0.35 0.12 -0.55 8.24 8.16 3i1rS1 VAL 20 HA 0.01 0.16 0.70 -0.75 4.13 4.25 3i1rS1 VAL 20 HB -0.00 0.02 0.20 -0.04 2.12 2.30 3i1rS1 VAL 20 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 3i1rS1 VAL 20 HG23 0.00 -0.00 0.03 -0.04 0.95 0.94 3i1rS1 ALA 21 H 0.00 0.68 0.28 -0.55 8.40 8.82 3i1rS1 ALA 21 HA 0.01 0.06 0.18 -0.75 4.34 3.83 3i1rS1 ALA 21 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 3i1rS1 ASP 22 H 0.01 0.01 -0.49 -0.55 8.40 7.39 3i1rS1 ASP 22 HA 0.02 0.09 0.42 -0.75 4.63 4.40 3i1rS1 ASP 22 HB2 0.01 0.10 -0.05 -0.04 2.71 2.73 3i1rS1 ASP 22 HB3 0.02 0.06 0.05 -0.04 2.70 2.78 3i1rS1 LEU 23 H 0.01 0.62 -0.19 -0.55 8.37 8.28 3i1rS1 LEU 23 HA 0.01 0.07 0.48 -0.75 4.35 4.16 3i1rS1 LEU 23 HB2 0.02 0.08 0.05 -0.04 1.64 1.74 3i1rS1 LEU 23 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.53 3i1rS1 LEU 23 HG 0.01 0.10 0.12 -0.04 1.64 1.83 3i1rS1 LEU 23 HD13 0.02 -0.04 0.09 -0.04 0.93 0.95 3i1rS1 LEU 23 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3i1rS1 ILE 24 H 0.02 0.23 -0.35 -0.55 8.25 7.60 3i1rS1 ILE 24 HA 0.02 0.09 0.41 -0.75 4.18 3.94 3i1rS1 ILE 24 HB 0.02 0.11 0.05 -0.04 1.89 2.03 3i1rS1 ILE 24 HG12 0.02 0.01 -0.16 -0.04 1.49 1.31 3i1rS1 ILE 24 HG13 0.01 -0.03 -0.11 -0.04 1.21 1.04 3i1rS1 ILE 24 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.74 3i1rS1 ILE 24 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 3i1rS1 ARG 25 H 0.02 0.18 -0.10 -0.55 8.46 8.01 3i1rS1 ARG 25 HA 0.03 -0.05 0.21 -0.75 4.34 3.77 3i1rS1 ARG 25 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 3i1rS1 ARG 25 HB3 0.02 0.05 0.14 -0.04 1.80 1.97 3i1rS1 ARG 25 HG2 0.03 0.08 -0.13 -0.04 1.67 1.61 3i1rS1 ARG 25 HG3 0.05 -0.12 0.02 -0.04 1.67 1.58 3i1rS1 ARG 25 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 3i1rS1 ARG 25 HD3 0.03 -0.00 0.02 -0.04 3.22 3.23 3i1rS1 GLY 26 H 0.02 0.40 0.29 -0.55 8.43 8.59 3i1rS1 GLY 26 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 3i1rS1 GLY 26 HA3 0.02 0.08 0.53 -0.51 4.01 4.12 3i1rS1 LYS 27 H 0.02 0.48 -0.03 -0.55 8.42 8.33 3i1rS1 LYS 27 HA 0.01 0.04 0.36 -0.75 4.32 3.98 3i1rS1 LYS 27 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 3i1rS1 LYS 27 HB3 0.01 -0.12 0.02 -0.04 1.79 1.66 3i1rS1 LYS 27 HG2 0.01 0.10 -0.33 -0.04 1.46 1.21 3i1rS1 LYS 27 HG3 0.01 0.11 0.01 -0.04 1.46 1.56 3i1rS1 LYS 27 HD2 0.01 -0.11 -0.01 -0.04 1.69 1.53 3i1rS1 LYS 27 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.52 3i1rS1 LYS 27 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.85 3i1rS1 LYS 27 HE3 0.01 0.10 -0.08 -0.04 2.99 2.98 3i1rS1 LYS 28 H 0.01 0.10 0.18 -0.55 8.42 8.15 3i1rS1 LYS 28 HA 0.01 0.16 0.71 -0.75 4.32 4.45 3i1rS1 LYS 28 HB2 0.01 -0.21 0.20 -0.04 1.87 1.83 3i1rS1 LYS 28 HB3 0.01 0.10 0.19 -0.04 1.79 2.05 3i1rS1 LYS 28 HG2 0.01 0.10 0.07 -0.04 1.46 1.60 3i1rS1 LYS 28 HG3 0.01 -0.01 0.15 -0.04 1.46 1.56 3i1rS1 LYS 28 HD2 0.01 0.04 0.06 -0.04 1.69 1.75 3i1rS1 LYS 28 HD3 0.01 -0.05 0.08 -0.04 1.68 1.68 3i1rS1 LYS 28 HE2 0.01 0.01 0.08 -0.04 2.99 3.04 3i1rS1 LYS 28 HE3 0.01 -0.00 0.14 -0.04 2.99 3.09 3i1rS1 VAL 29 H 0.01 0.67 0.57 -0.55 8.24 8.94 3i1rS1 VAL 29 HA 0.02 -0.03 0.36 -0.75 4.13 3.72 3i1rS1 VAL 29 HB 0.01 0.49 0.16 -0.04 2.12 2.74 3i1rS1 VAL 29 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 3i1rS1 VAL 29 HG23 0.01 -0.04 -0.19 -0.04 0.95 0.70 3i1rS1 SER 30 H 0.01 0.20 -0.23 -0.55 8.46 7.89 3i1rS1 SER 30 HA 0.02 0.06 0.35 -0.75 4.49 4.16 3i1rS1 SER 30 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 3i1rS1 SER 30 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 3i1rS1 GLN 31 H 0.01 0.11 -0.06 -0.55 8.47 7.99 3i1rS1 GLN 31 HA 0.02 0.01 0.39 -0.75 4.36 4.03 3i1rS1 GLN 31 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 3i1rS1 GLN 31 HB3 0.01 0.05 0.04 -0.04 2.02 2.09 3i1rS1 GLN 31 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 3i1rS1 GLN 31 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 3i1rS1 GLN 31 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 3i1rS1 GLN 31 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 3i1rS1 ALA 32 H 0.02 0.66 -0.30 -0.55 8.40 8.23 3i1rS1 ALA 32 HA 0.02 0.01 0.40 -0.75 4.34 4.02 3i1rS1 ALA 32 HB3 0.02 0.05 0.00 -0.04 1.41 1.44 3i1rS1 LEU 33 H 0.02 0.62 -0.11 -0.55 8.37 8.35 3i1rS1 LEU 33 HA 0.02 -0.06 0.29 -0.75 4.35 3.86 3i1rS1 LEU 33 HB2 0.03 0.29 0.23 -0.04 1.64 2.14 3i1rS1 LEU 33 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 3i1rS1 LEU 33 HG 0.02 -0.03 -0.01 -0.04 1.64 1.57 3i1rS1 LEU 33 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 3i1rS1 LEU 33 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 3i1rS1 ASP 34 H 0.05 0.31 -0.14 -0.55 8.40 8.07 3i1rS1 ASP 34 HA 0.17 -0.02 0.29 -0.75 4.63 4.31 3i1rS1 ASP 34 HB2 0.04 0.16 0.19 -0.04 2.71 3.06 3i1rS1 ASP 34 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.67 3i1rS1 ILE 35 H 0.06 0.57 -0.07 -0.55 8.25 8.27 3i1rS1 ILE 35 HA 0.09 -0.01 0.28 -0.75 4.18 3.79 3i1rS1 ILE 35 HB 0.04 0.05 0.09 -0.04 1.89 2.03 3i1rS1 ILE 35 HG12 0.02 -0.07 0.01 -0.04 1.49 1.42 3i1rS1 ILE 35 HG13 0.03 0.23 0.08 -0.04 1.21 1.51 3i1rS1 ILE 35 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 3i1rS1 ILE 35 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 3i1rS1 LEU 36 H 0.04 0.61 -0.01 -0.55 8.37 8.46 3i1rS1 LEU 36 HA 0.03 -0.10 0.52 -0.75 4.35 4.05 3i1rS1 LEU 36 HB2 0.02 0.27 0.13 -0.04 1.64 2.02 3i1rS1 LEU 36 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.47 3i1rS1 LEU 36 HG 0.01 -0.08 -0.02 -0.04 1.64 1.51 3i1rS1 LEU 36 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3i1rS1 LEU 36 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 3i1rS1 THR 37 H 0.06 0.63 -0.32 -0.55 8.28 8.11 3i1rS1 THR 37 HA -0.08 -0.06 0.19 -0.75 4.39 3.68 3i1rS1 THR 37 HB 0.06 0.22 0.12 -0.04 4.32 4.68 3i1rS1 THR 37 HG23 -0.58 -0.04 -0.06 -0.04 1.22 0.50 3i1rS1 TYR 38 H 0.21 0.41 -0.30 -0.55 8.29 8.06 3i1rS1 TYR 38 HA 0.00 0.17 0.96 -0.75 4.56 4.94 3i1rS1 TYR 38 HB2 0.00 0.02 0.06 -0.04 3.06 3.10 3i1rS1 TYR 38 HB3 0.00 -0.07 0.18 -0.04 2.98 3.05 3i1rS1 TYR 38 HD2 0.00 0.19 -0.02 -0.04 7.15 7.28 3i1rS1 TYR 38 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.73 3i1rS1 THR 39 H 0.04 0.51 -0.19 -0.55 8.28 8.09 3i1rS1 THR 39 HA 0.05 0.07 0.87 -0.75 4.39 4.62 3i1rS1 THR 39 HB 0.03 0.17 0.30 -0.04 4.32 4.78 3i1rS1 THR 39 HG23 0.01 -0.08 -0.09 -0.04 1.22 1.02 3i1rS1 ASN 40 H 0.02 0.20 0.06 -0.55 8.53 8.26 3i1rS1 ASN 40 HA 0.00 0.17 0.59 -0.75 4.76 4.77 3i1rS1 ASN 40 HB2 0.01 -0.00 0.22 -0.04 2.88 3.07 3i1rS1 ASN 40 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 3i1rS1 ASN 40 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 3i1rS1 ASN 40 HD22 0.02 -0.03 0.04 -0.04 7.74 7.73 3i1rS1 LYS 41 H -0.00 0.48 0.04 -0.55 8.42 8.39 3i1rS1 LYS 41 HA -0.00 0.17 0.62 -0.75 4.32 4.36 3i1rS1 LYS 41 HB2 -0.00 -0.15 0.04 -0.04 1.87 1.71 3i1rS1 LYS 41 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.77 3i1rS1 LYS 41 HG2 0.01 -0.03 -0.76 -0.04 1.46 0.63 3i1rS1 LYS 41 HG3 0.00 0.01 -0.12 -0.04 1.46 1.31 3i1rS1 LYS 41 HD2 0.00 0.01 0.15 -0.04 1.69 1.81 3i1rS1 LYS 41 HD3 0.00 0.06 -0.00 -0.04 1.68 1.70 3i1rS1 LYS 41 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3i1rS1 LYS 41 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 3i1rS1 LYS 42 H -0.01 0.24 0.11 -0.55 8.42 8.21 3i1rS1 LYS 42 HA -0.01 0.10 0.43 -0.75 4.32 4.10 3i1rS1 LYS 42 HB2 -0.01 0.08 0.13 -0.04 1.87 2.04 3i1rS1 LYS 42 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.82 3i1rS1 LYS 42 HG2 -0.01 0.09 0.01 -0.04 1.46 1.50 3i1rS1 LYS 42 HG3 -0.01 -0.05 -0.17 -0.04 1.46 1.19 3i1rS1 LYS 42 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 3i1rS1 LYS 42 HD3 -0.00 -0.08 0.13 -0.04 1.68 1.69 3i1rS1 LYS 42 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 3i1rS1 LYS 42 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 3i1rS1 ALA 43 H -0.01 0.07 -0.41 -0.55 8.40 7.51 3i1rS1 ALA 43 HA -0.02 0.00 0.27 -0.75 4.34 3.84 3i1rS1 ALA 43 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 3i1rS1 ALA 44 H -0.00 0.38 -0.17 -0.55 8.40 8.06 3i1rS1 ALA 44 HA 0.00 -0.05 0.33 -0.75 4.34 3.87 3i1rS1 ALA 44 HB3 -0.00 0.03 0.21 -0.04 1.41 1.61 3i1rS1 VAL 45 H -0.01 0.26 -0.01 -0.55 8.24 7.94 3i1rS1 VAL 45 HA -0.01 0.04 0.29 -0.75 4.13 3.70 3i1rS1 VAL 45 HB -0.01 0.02 0.10 -0.04 2.12 2.19 3i1rS1 VAL 45 HG13 -0.01 0.13 0.10 -0.04 0.97 1.15 3i1rS1 VAL 45 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 3i1rS1 LEU 46 H 0.00 0.35 -0.55 -0.55 8.37 7.62 3i1rS1 LEU 46 HA 0.05 0.02 0.41 -0.75 4.35 4.08 3i1rS1 LEU 46 HB2 -0.01 0.21 0.23 -0.04 1.64 2.02 3i1rS1 LEU 46 HB3 -0.01 -0.09 -0.05 -0.04 1.64 1.45 3i1rS1 LEU 46 HG 0.00 0.11 -0.02 -0.04 1.64 1.68 3i1rS1 LEU 46 HD13 -0.06 -0.04 -0.15 -0.04 0.93 0.63 3i1rS1 LEU 46 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 3i1rS1 VAL 47 H 0.00 0.57 0.17 -0.55 8.24 8.43 3i1rS1 VAL 47 HA 0.01 -0.03 0.40 -0.75 4.13 3.77 3i1rS1 VAL 47 HB -0.01 -0.08 0.08 -0.04 2.12 2.07 3i1rS1 VAL 47 HG13 0.00 0.09 -0.02 -0.04 0.97 1.00 3i1rS1 VAL 47 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 3i1rS1 LYS 48 H 0.01 0.89 -0.15 -0.55 8.42 8.61 3i1rS1 LYS 48 HA 0.01 -0.01 0.45 -0.75 4.32 4.02 3i1rS1 LYS 48 HB2 -0.00 0.11 -0.06 -0.04 1.87 1.88 3i1rS1 LYS 48 HB3 -0.00 0.04 0.06 -0.04 1.79 1.86 3i1rS1 LYS 48 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 3i1rS1 LYS 48 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.31 3i1rS1 LYS 48 HD2 -0.00 -0.01 -0.20 -0.04 1.69 1.43 3i1rS1 LYS 48 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 3i1rS1 LYS 48 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.88 3i1rS1 LYS 48 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 3i1rS1 LYS 49 H 0.01 0.65 -0.04 -0.55 8.42 8.49 3i1rS1 LYS 49 HA 0.00 -0.04 0.20 -0.75 4.32 3.73 3i1rS1 LYS 49 HB2 0.03 0.22 0.26 -0.04 1.87 2.34 3i1rS1 LYS 49 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.67 3i1rS1 LYS 49 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 3i1rS1 LYS 49 HG3 0.00 0.04 0.09 -0.04 1.46 1.55 3i1rS1 LYS 49 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3i1rS1 LYS 49 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.60 3i1rS1 LYS 49 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 3i1rS1 LYS 49 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 3i1rS1 VAL 50 H 0.03 0.29 -0.60 -0.55 8.24 7.40 3i1rS1 VAL 50 HA 0.00 0.05 0.53 -0.75 4.13 3.96 3i1rS1 VAL 50 HB 0.02 0.07 0.11 -0.04 2.12 2.28 3i1rS1 VAL 50 HG13 -0.01 -0.02 -0.35 -0.04 0.97 0.55 3i1rS1 VAL 50 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.89 3i1rS1 LEU 51 H 0.01 0.73 0.19 -0.55 8.37 8.75 3i1rS1 LEU 51 HA 0.00 -0.04 0.47 -0.75 4.35 4.03 3i1rS1 LEU 51 HB2 0.01 -0.05 0.11 -0.04 1.64 1.66 3i1rS1 LEU 51 HB3 0.01 0.20 0.21 -0.04 1.64 2.01 3i1rS1 LEU 51 HG 0.01 0.02 -0.30 -0.04 1.64 1.33 3i1rS1 LEU 51 HD13 0.01 -0.04 0.02 -0.04 0.93 0.87 3i1rS1 LEU 51 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3i1rS1 GLU 52 H 0.00 0.55 -0.45 -0.55 8.60 8.16 3i1rS1 GLU 52 HA 0.00 -0.00 0.31 -0.75 4.29 3.84 3i1rS1 GLU 52 HB2 -0.00 0.14 -0.07 -0.04 2.09 2.11 3i1rS1 GLU 52 HB3 -0.00 -0.02 -0.10 -0.04 1.99 1.82 3i1rS1 GLU 52 HG2 0.00 -0.03 -0.07 -0.04 2.34 2.20 3i1rS1 GLU 52 HG3 0.00 0.02 -0.14 -0.04 2.34 2.18 3i1rS1 SER 53 H -0.01 0.37 -0.12 -0.55 8.46 8.15 3i1rS1 SER 53 HA -0.01 0.01 0.59 -0.75 4.49 4.32 3i1rS1 SER 53 HB2 -0.03 0.02 0.15 -0.04 3.95 4.05 3i1rS1 SER 53 HB3 -0.02 0.07 0.22 -0.04 3.93 4.17 3i1rS1 ALA 54 H -0.00 0.61 -0.18 -0.55 8.40 8.28 3i1rS1 ALA 54 HA 0.00 0.06 0.30 -0.75 4.34 3.95 3i1rS1 ALA 54 HB3 0.00 0.03 0.04 -0.04 1.41 1.45 3i1rS1 ILE 55 H 0.01 0.60 0.02 -0.55 8.25 8.33 3i1rS1 ILE 55 HA 0.01 0.01 0.26 -0.75 4.18 3.71 3i1rS1 ILE 55 HB 0.01 0.09 0.00 -0.04 1.89 1.95 3i1rS1 ILE 55 HG12 0.01 -0.08 0.02 -0.04 1.49 1.40 3i1rS1 ILE 55 HG13 0.01 0.71 0.15 -0.04 1.21 2.04 3i1rS1 ILE 55 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3i1rS1 ILE 55 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.70 3i1rS1 ALA 56 H 0.01 0.38 -0.65 -0.55 8.40 7.60 3i1rS1 ALA 56 HA 0.03 -0.03 0.53 -0.75 4.34 4.11 3i1rS1 ALA 56 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 3i1rS1 ASN 57 H 0.01 0.56 0.16 -0.55 8.53 8.72 3i1rS1 ASN 57 HA 0.04 -0.07 0.46 -0.75 4.76 4.43 3i1rS1 ASN 57 HB2 0.01 0.18 0.19 -0.04 2.88 3.22 3i1rS1 ASN 57 HB3 0.02 -0.09 -0.07 -0.04 2.79 2.61 3i1rS1 ASN 57 HD21 -0.01 -0.11 0.04 -0.04 7.03 6.91 3i1rS1 ASN 57 HD22 -0.00 0.15 0.04 -0.04 7.74 7.89 3i1rS1 ALA 58 H 0.02 0.67 -0.47 -0.55 8.40 8.08 3i1rS1 ALA 58 HA 0.02 -0.04 0.30 -0.75 4.34 3.87 3i1rS1 ALA 58 HB3 0.02 0.03 -0.08 -0.04 1.41 1.34 3i1rS1 GLU 59 H 0.04 0.49 -0.11 -0.55 8.60 8.47 3i1rS1 GLU 59 HA 0.02 -0.08 0.50 -0.75 4.29 3.97 3i1rS1 GLU 59 HB2 0.02 -0.14 0.14 -0.04 2.09 2.07 3i1rS1 GLU 59 HB3 0.05 0.12 0.31 -0.04 1.99 2.42 3i1rS1 GLU 59 HG2 0.04 0.09 -0.40 -0.04 2.34 2.03 3i1rS1 GLU 59 HG3 0.02 -0.09 0.04 -0.04 2.34 2.27 3i1rS1 HIS 60 H 0.12 0.74 0.08 -0.55 8.41 8.81 3i1rS1 HIS 60 HA -0.00 0.09 0.25 -0.75 4.63 4.22 3i1rS1 HIS 60 HB2 -0.00 -0.07 0.04 -0.04 3.26 3.19 3i1rS1 HIS 60 HB3 -0.00 -0.00 -0.02 -0.04 3.20 3.13 3i1rS1 HIS 60 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.90 3i1rS1 HIS 60 HE1 -0.00 -0.03 -0.00 -0.04 7.75 7.67 3i1rS1 ASN 61 H 0.08 0.43 -0.19 -0.55 8.53 8.30 3i1rS1 ASN 61 HA 0.03 0.17 1.01 -0.75 4.76 5.22 3i1rS1 ASN 61 HB2 0.06 0.21 0.09 -0.04 2.88 3.20 3i1rS1 ASN 61 HB3 0.05 -0.10 0.07 -0.04 2.79 2.77 3i1rS1 ASN 61 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.98 3i1rS1 ASN 61 HD22 0.05 -0.01 0.02 -0.04 7.74 7.75 3i1rS1 ASP 62 H 0.02 0.25 -0.24 -0.55 8.40 7.87 3i1rS1 ASP 62 HA -0.00 0.15 0.82 -0.75 4.63 4.85 3i1rS1 ASP 62 HB2 0.01 0.13 0.08 -0.04 2.71 2.89 3i1rS1 ASP 62 HB3 0.01 -0.26 0.22 -0.04 2.70 2.62 3i1rS1 GLY 63 H 0.00 0.03 0.13 -0.55 8.43 8.05 3i1rS1 GLY 63 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.78 3i1rS1 GLY 63 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 3i1rS1 ALA 64 H 0.01 0.05 -0.09 -0.55 8.40 7.82 3i1rS1 ALA 64 HA 0.01 -0.02 0.03 -0.75 4.34 3.60 3i1rS1 ALA 64 HB3 -0.00 0.09 0.42 -0.04 1.41 1.88 3i1rS1 ASP 65 H 0.00 0.13 0.12 -0.55 8.40 8.10 3i1rS1 ASP 65 HA 0.00 -0.04 0.37 -0.75 4.63 4.21 3i1rS1 ASP 65 HB2 0.00 0.05 -0.13 -0.04 2.71 2.59 3i1rS1 ASP 65 HB3 0.00 0.21 0.38 -0.04 2.70 3.26 3i1rS1 ILE 66 H 0.01 0.11 0.02 -0.55 8.25 7.84 3i1rS1 ILE 66 HA 0.01 0.15 0.05 -0.75 4.18 3.64 3i1rS1 ILE 66 HB 0.01 0.01 0.02 -0.04 1.89 1.89 3i1rS1 ILE 66 HG12 0.01 0.02 -0.30 -0.04 1.49 1.18 3i1rS1 ILE 66 HG13 0.01 0.02 -0.06 -0.04 1.21 1.14 3i1rS1 ILE 66 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 3i1rS1 ILE 66 HD13 0.01 -0.05 -0.04 -0.04 0.88 0.76 3i1rS1 ASP 67 H 0.01 -0.05 -0.79 -0.55 8.40 7.01 3i1rS1 ASP 67 HA 0.01 0.01 0.36 -0.75 4.63 4.25 3i1rS1 ASP 67 HB2 0.01 -0.00 0.05 -0.04 2.71 2.72 3i1rS1 ASP 67 HB3 0.01 0.02 -0.03 -0.04 2.70 2.65 3i1rS1 ASP 68 H 0.01 0.22 -0.05 -0.55 8.40 8.02 3i1rS1 ASP 68 HA 0.01 0.07 0.83 -0.75 4.63 4.78 3i1rS1 ASP 68 HB2 0.01 0.04 0.16 -0.04 2.71 2.87 3i1rS1 ASP 68 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 3i1rS1 LEU 69 H 0.01 0.23 -0.01 -0.55 8.37 8.05 3i1rS1 LEU 69 HA 0.01 0.23 0.67 -0.75 4.35 4.51 3i1rS1 LEU 69 HB2 0.01 0.03 -0.59 -0.04 1.64 1.05 3i1rS1 LEU 69 HB3 0.01 -0.12 -0.01 -0.04 1.64 1.48 3i1rS1 LEU 69 HG 0.01 -0.08 -0.20 -0.04 1.64 1.33 3i1rS1 LEU 69 HD13 0.01 0.11 -0.17 -0.04 0.93 0.84 3i1rS1 LEU 69 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.63 3i1rS1 LYS 70 H 0.01 1.03 0.41 -0.55 8.42 9.32 3i1rS1 LYS 70 HA 0.01 -0.13 1.12 -0.75 4.32 4.57 3i1rS1 LYS 70 HB2 0.01 -0.02 -0.08 -0.04 1.87 1.74 3i1rS1 LYS 70 HB3 0.01 0.19 -0.21 -0.04 1.79 1.75 3i1rS1 LYS 70 HG2 0.01 0.08 -0.13 -0.04 1.46 1.38 3i1rS1 LYS 70 HG3 0.01 -0.10 -0.18 -0.04 1.46 1.15 3i1rS1 LYS 70 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 3i1rS1 LYS 70 HD3 0.01 0.07 -0.14 -0.04 1.68 1.58 3i1rS1 LYS 70 HE2 0.01 0.05 -0.05 -0.04 2.99 2.95 3i1rS1 LYS 70 HE3 0.01 -0.08 -0.11 -0.04 2.99 2.77 3i1rS1 VAL 71 H 0.02 0.34 0.09 -0.55 8.24 8.14 3i1rS1 VAL 71 HA 0.02 0.12 0.65 -0.75 4.13 4.17 3i1rS1 VAL 71 HB 0.02 -0.01 0.03 -0.04 2.12 2.11 3i1rS1 VAL 71 HG13 0.02 -0.00 0.04 -0.04 0.97 0.99 3i1rS1 VAL 71 HG23 0.03 -0.07 -0.19 -0.04 0.95 0.68 3i1rS1 THR 72 H 0.03 0.42 0.38 -0.55 8.28 8.56 3i1rS1 THR 72 HA 0.02 0.10 0.49 -0.75 4.39 4.25 3i1rS1 THR 72 HB 0.02 0.03 0.05 -0.04 4.32 4.37 3i1rS1 THR 72 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 3i1rS1 LYS 73 H 0.05 0.49 0.11 -0.55 8.42 8.52 3i1rS1 LYS 73 HA 0.08 0.17 0.84 -0.75 4.32 4.65 3i1rS1 LYS 73 HB2 0.07 -0.01 -0.28 -0.04 1.87 1.61 3i1rS1 LYS 73 HB3 0.15 -0.08 -0.01 -0.04 1.79 1.81 3i1rS1 LYS 73 HG2 0.03 -0.02 -0.08 -0.04 1.46 1.35 3i1rS1 LYS 73 HG3 0.14 -0.05 -0.16 -0.04 1.46 1.36 3i1rS1 LYS 73 HD2 0.05 0.37 0.36 -0.04 1.69 2.43 3i1rS1 LYS 73 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 3i1rS1 LYS 73 HE2 0.08 -0.04 -0.08 -0.04 2.99 2.91 3i1rS1 LYS 73 HE3 0.18 -0.13 0.05 -0.04 2.99 3.05 3i1rS1 ILE 74 H 0.13 0.32 0.11 -0.55 8.25 8.26 3i1rS1 ILE 74 HA 0.05 0.35 1.01 -0.75 4.18 4.84 3i1rS1 ILE 74 HB 0.03 -0.03 -0.03 -0.04 1.89 1.83 3i1rS1 ILE 74 HG12 0.02 0.00 -0.02 -0.04 1.49 1.45 3i1rS1 ILE 74 HG13 0.03 -0.03 -0.34 -0.04 1.21 0.83 3i1rS1 ILE 74 HG23 0.05 0.00 -0.01 -0.04 0.93 0.94 3i1rS1 ILE 74 HD13 -0.04 0.14 0.06 -0.04 0.88 1.00 3i1rS1 PHE 75 H -0.15 0.71 0.37 -0.55 8.34 8.72 3i1rS1 PHE 75 HA 0.00 0.07 0.59 -0.75 4.62 4.53 3i1rS1 PHE 75 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 3i1rS1 PHE 75 HB3 0.01 0.13 -0.18 -0.04 3.06 2.98 3i1rS1 PHE 75 HD2 0.01 -0.04 -0.33 -0.04 7.28 6.89 3i1rS1 PHE 75 HE2 0.01 0.01 -0.15 -0.04 7.38 7.20 3i1rS1 PHE 75 HZ 0.00 0.01 -0.11 -0.04 7.32 7.18 3i1rS1 VAL 76 H 0.11 0.25 0.12 -0.55 8.24 8.18 3i1rS1 VAL 76 HA -0.11 0.31 0.89 -0.75 4.13 4.47 3i1rS1 VAL 76 HB -0.08 -0.01 0.12 -0.04 2.12 2.11 3i1rS1 VAL 76 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 3i1rS1 VAL 76 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 3i1rS1 ASP 77 H 0.05 0.37 0.22 -0.55 8.40 8.49 3i1rS1 ASP 77 HA 0.07 0.13 0.80 -0.75 4.63 4.88 3i1rS1 ASP 77 HB2 0.16 0.02 0.08 -0.04 2.71 2.92 3i1rS1 ASP 77 HB3 0.10 0.07 0.08 -0.04 2.70 2.92 3i1rS1 GLU 78 H 0.01 0.13 0.20 -0.55 8.60 8.39 3i1rS1 GLU 78 HA -0.10 0.08 0.66 -0.75 4.29 4.17 3i1rS1 GLU 78 HB2 -0.05 0.17 0.12 -0.04 2.09 2.29 3i1rS1 GLU 78 HB3 -0.03 -0.08 0.14 -0.04 1.99 1.98 3i1rS1 GLU 78 HG2 0.00 -0.11 0.21 -0.04 2.34 2.40 3i1rS1 GLU 78 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 3i1rS1 GLY 79 H -0.23 0.73 0.37 -0.55 8.43 8.76 3i1rS1 GLY 79 HA2 -0.25 0.12 0.71 -0.51 4.01 4.09 3i1rS1 GLY 79 HA3 -0.55 -0.06 0.17 -0.51 4.01 3.05 3i1rS1 PRO 80 HA 0.02 0.06 0.33 -0.51 4.44 4.34 3i1rS1 PRO 80 HB2 0.06 0.06 0.04 -0.04 2.28 2.39 3i1rS1 PRO 80 HB3 0.10 0.01 0.12 -0.04 2.02 2.20 3i1rS1 PRO 80 HG2 0.14 0.05 -0.19 -0.04 2.03 1.99 3i1rS1 PRO 80 HG3 0.28 0.04 -0.00 -0.04 2.03 2.30 3i1rS1 PRO 80 HD2 0.01 0.01 0.10 -0.04 3.68 3.76 3i1rS1 PRO 80 HD3 0.16 0.11 0.17 -0.04 3.65 4.04 3i1rS1 SER 81 H 0.02 0.15 0.19 -0.55 8.46 8.27 3i1rS1 SER 81 HA 0.00 0.23 1.09 -0.75 4.49 5.06 3i1rS1 SER 81 HB2 0.00 -0.08 0.03 -0.04 3.95 3.87 3i1rS1 SER 81 HB3 -0.00 0.07 -0.10 -0.04 3.93 3.85 3i1rS1 MET 82 H 0.00 0.46 0.26 -0.55 8.47 8.64 3i1rS1 MET 82 HA 0.00 0.07 0.75 -0.75 4.52 4.59 3i1rS1 MET 82 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.25 3i1rS1 MET 82 HB3 -0.00 0.01 -0.02 -0.04 2.03 1.99 3i1rS1 MET 82 HG2 -0.00 0.01 0.00 -0.04 2.63 2.60 3i1rS1 MET 82 HG3 0.00 -0.00 -0.02 -0.04 2.56 2.50 3i1rS1 MET 82 HE3 0.00 0.01 -0.07 -0.04 2.10 2.00 3i1rS1 LYS 83 H 0.00 0.19 0.18 -0.55 8.42 8.24 3i1rS1 LYS 83 HA -0.00 0.19 0.90 -0.75 4.32 4.65 3i1rS1 LYS 83 HB2 0.00 -0.02 0.17 -0.04 1.87 1.98 3i1rS1 LYS 83 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 3i1rS1 LYS 83 HG2 0.00 -0.03 -0.45 -0.04 1.46 0.94 3i1rS1 LYS 83 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 3i1rS1 LYS 83 HD2 0.00 0.01 -0.05 -0.04 1.69 1.62 3i1rS1 LYS 83 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 3i1rS1 LYS 83 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 3i1rS1 LYS 83 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3i1rS1 ARG 84 H -0.00 0.56 0.33 -0.55 8.46 8.80 3i1rS1 ARG 84 HA -0.00 0.14 0.98 -0.75 4.34 4.71 3i1rS1 ARG 84 HB2 -0.00 0.07 0.04 -0.04 1.90 1.97 3i1rS1 ARG 84 HB3 -0.00 -0.14 0.19 -0.04 1.80 1.80 3i1rS1 ARG 84 HG2 -0.00 -0.02 -0.13 -0.04 1.67 1.49 3i1rS1 ARG 84 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.57 3i1rS1 ARG 84 HD2 -0.00 0.11 -0.07 -0.04 3.22 3.21 3i1rS1 ARG 84 HD3 -0.00 -0.13 -0.67 -0.04 3.22 2.38 3i1rS1 ILE 85 H -0.00 0.12 0.17 -0.55 8.25 8.00 3i1rS1 ILE 85 HA -0.00 0.41 0.95 -0.75 4.18 4.78 3i1rS1 ILE 85 HB -0.00 -0.08 0.10 -0.04 1.89 1.87 3i1rS1 ILE 85 HG12 -0.00 0.21 -0.05 -0.04 1.49 1.61 3i1rS1 ILE 85 HG13 -0.00 -0.07 -0.24 -0.04 1.21 0.86 3i1rS1 ILE 85 HG23 -0.00 0.00 -0.26 -0.04 0.93 0.63 3i1rS1 ILE 85 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 3i1rS1 MET 86 H -0.00 0.47 -0.04 -0.55 8.47 8.35 3i1rS1 MET 86 HA -0.00 0.22 0.85 -0.75 4.52 4.84 3i1rS1 MET 86 HB2 -0.00 -0.02 -0.13 -0.04 2.15 1.97 3i1rS1 MET 86 HB3 -0.00 -0.17 0.02 -0.04 2.03 1.84 3i1rS1 MET 86 HG2 -0.00 -0.09 -0.10 -0.04 2.63 2.40 3i1rS1 MET 86 HG3 -0.00 0.21 -0.36 -0.04 2.56 2.37 3i1rS1 MET 86 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 3i1rS1 PRO 87 HA -0.00 0.08 0.51 -0.51 4.44 4.53 3i1rS1 PRO 87 HB2 -0.00 -0.01 0.00 -0.04 2.28 2.23 3i1rS1 PRO 87 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 3i1rS1 PRO 87 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 3i1rS1 PRO 87 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 3i1rS1 PRO 87 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 3i1rS1 PRO 87 HD3 -0.00 0.32 0.31 -0.04 3.65 4.23 3i1rS1 ARG 88 H -0.00 0.57 0.35 -0.55 8.46 8.82 3i1rS1 ARG 88 HA -0.00 0.12 0.88 -0.75 4.34 4.58 3i1rS1 ARG 88 HB2 -0.00 0.04 -0.10 -0.04 1.90 1.81 3i1rS1 ARG 88 HB3 -0.00 0.02 -0.13 -0.04 1.80 1.66 3i1rS1 ARG 88 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.56 3i1rS1 ARG 88 HG3 -0.00 -0.13 0.12 -0.04 1.67 1.61 3i1rS1 ARG 88 HD2 -0.00 0.05 -0.10 -0.04 3.22 3.13 3i1rS1 ARG 88 HD3 -0.00 0.04 -0.19 -0.04 3.22 3.03 3i1rS1 ALA 89 H -0.00 0.08 0.13 -0.55 8.40 8.06 3i1rS1 ALA 89 HA -0.00 0.04 0.27 -0.75 4.34 3.90 3i1rS1 ALA 89 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 3i1rS1 LYS 90 H -0.00 0.13 0.17 -0.55 8.42 8.17 3i1rS1 LYS 90 HA -0.00 0.03 0.37 -0.75 4.32 3.96 3i1rS1 LYS 90 HB2 -0.00 0.09 -0.27 -0.04 1.87 1.66 3i1rS1 LYS 90 HB3 -0.00 0.03 0.20 -0.04 1.79 1.98 3i1rS1 LYS 90 HG2 -0.00 0.03 0.08 -0.04 1.46 1.53 3i1rS1 LYS 90 HG3 -0.00 -0.07 -0.02 -0.04 1.46 1.32 3i1rS1 LYS 90 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3i1rS1 LYS 90 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 3i1rS1 LYS 90 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 3i1rS1 LYS 90 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3i1rS1 GLY 91 H -0.00 0.29 -0.56 -0.55 8.43 7.62 3i1rS1 GLY 91 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 3i1rS1 GLY 91 HA3 -0.00 0.11 0.62 -0.51 4.01 4.23 3i1rS1 ARG 92 H -0.00 0.34 -0.30 -0.55 8.46 7.95 3i1rS1 ARG 92 HA -0.00 0.02 0.50 -0.75 4.34 4.11 3i1rS1 ARG 92 HB2 -0.00 0.03 -0.04 -0.04 1.90 1.84 3i1rS1 ARG 92 HB3 -0.00 -0.04 -0.05 -0.04 1.80 1.67 3i1rS1 ARG 92 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 3i1rS1 ARG 92 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.59 3i1rS1 ARG 92 HD2 -0.00 0.07 -0.07 -0.04 3.22 3.18 3i1rS1 ARG 92 HD3 -0.00 -0.07 -0.06 -0.04 3.22 3.05 3i1rS1 ALA 93 H -0.00 0.18 0.18 -0.55 8.40 8.21 3i1rS1 ALA 93 HA -0.00 0.20 0.93 -0.75 4.34 4.71 3i1rS1 ALA 93 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 3i1rS1 ASP 94 H -0.00 0.61 0.24 -0.55 8.40 8.71 3i1rS1 ASP 94 HA -0.00 0.22 0.95 -0.75 4.63 5.04 3i1rS1 ASP 94 HB2 -0.00 0.06 0.06 -0.04 2.71 2.79 3i1rS1 ASP 94 HB3 -0.00 -0.16 0.12 -0.04 2.70 2.62 3i1rS1 ARG 95 H -0.00 0.02 0.15 -0.55 8.46 8.08 3i1rS1 ARG 95 HA -0.00 0.33 0.63 -0.75 4.34 4.54 3i1rS1 ARG 95 HB2 -0.00 0.02 0.04 -0.04 1.90 1.92 3i1rS1 ARG 95 HB3 -0.00 -0.14 0.13 -0.04 1.80 1.75 3i1rS1 ARG 95 HG2 -0.00 -0.08 -0.17 -0.04 1.67 1.38 3i1rS1 ARG 95 HG3 -0.00 0.16 -0.47 -0.04 1.67 1.32 3i1rS1 ARG 95 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 3i1rS1 ARG 95 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 3i1rS1 ILE 96 H -0.00 -0.03 0.06 -0.55 8.25 7.73 3i1rS1 ILE 96 HA -0.00 -0.06 0.37 -0.75 4.18 3.74 3i1rS1 ILE 96 HB -0.00 0.01 -0.05 -0.04 1.89 1.81 3i1rS1 ILE 96 HG12 -0.00 0.11 -0.19 -0.04 1.49 1.36 3i1rS1 ILE 96 HG13 -0.00 -0.04 -0.07 -0.04 1.21 1.06 3i1rS1 ILE 96 HG23 -0.00 -0.01 -0.43 -0.04 0.93 0.45 3i1rS1 ILE 96 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 3i1rS1 LEU 97 H -0.00 0.10 0.09 -0.55 8.37 8.02 3i1rS1 LEU 97 HA -0.00 0.30 0.88 -0.75 4.35 4.77 3i1rS1 LEU 97 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.61 3i1rS1 LEU 97 HB3 -0.01 0.07 -0.11 -0.04 1.64 1.56 3i1rS1 LEU 97 HG -0.00 0.00 -0.05 -0.04 1.64 1.55 3i1rS1 LEU 97 HD13 -0.00 0.05 -0.16 -0.04 0.93 0.77 3i1rS1 LEU 97 HD23 -0.00 -0.06 -0.15 -0.04 0.89 0.63 3i1rS1 LYS 98 H -0.00 0.79 0.27 -0.55 8.42 8.92 3i1rS1 LYS 98 HA -0.01 0.04 0.84 -0.75 4.32 4.43 3i1rS1 LYS 98 HB2 -0.00 -0.03 0.20 -0.04 1.87 2.00 3i1rS1 LYS 98 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 3i1rS1 LYS 98 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.34 3i1rS1 LYS 98 HG3 -0.00 0.03 -0.10 -0.04 1.46 1.35 3i1rS1 LYS 98 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.59 3i1rS1 LYS 98 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 3i1rS1 LYS 98 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.93 3i1rS1 LYS 98 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 3i1rS1 ARG 99 H -0.01 0.09 0.08 -0.55 8.46 8.07 3i1rS1 ARG 99 HA -0.02 0.18 0.86 -0.75 4.34 4.61 3i1rS1 ARG 99 HB2 -0.02 -0.14 0.05 -0.04 1.90 1.75 3i1rS1 ARG 99 HB3 -0.03 0.13 0.15 -0.04 1.80 2.00 3i1rS1 ARG 99 HG2 -0.02 0.05 -0.12 -0.04 1.67 1.54 3i1rS1 ARG 99 HG3 -0.01 0.07 -0.20 -0.04 1.67 1.49 3i1rS1 ARG 99 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.12 3i1rS1 ARG 99 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 3i1rS1 THR 100 H -0.05 0.29 0.27 -0.55 8.28 8.23 3i1rS1 THR 100 HA -0.06 0.39 1.03 -0.75 4.39 5.00 3i1rS1 THR 100 HB -0.02 -0.06 0.00 -0.04 4.32 4.20 3i1rS1 THR 100 HG23 0.02 -0.03 -0.26 -0.04 1.22 0.91 3i1rS1 SER 101 H -0.14 0.54 0.25 -0.55 8.46 8.56 3i1rS1 SER 101 HA -0.21 0.16 0.96 -0.75 4.49 4.64 3i1rS1 SER 101 HB2 -0.13 -0.08 -0.20 -0.04 3.95 3.50 3i1rS1 SER 101 HB3 -0.10 0.01 -0.13 -0.04 3.93 3.66 3i1rS1 HIS 102 H -0.13 0.78 0.24 -0.55 8.41 8.75 3i1rS1 HIS 102 HA -0.12 0.21 1.05 -0.75 4.63 5.02 3i1rS1 HIS 102 HB2 -0.07 -0.03 0.16 -0.04 3.26 3.29 3i1rS1 HIS 102 HB3 -0.10 0.04 0.00 -0.04 3.20 3.10 3i1rS1 HIS 102 HD2 -0.06 0.05 -0.16 -0.04 6.97 6.76 3i1rS1 HIS 102 HE1 -1.06 0.07 0.04 -0.04 7.75 6.75 3i1rS1 ILE 103 H -0.03 0.60 0.21 -0.55 8.25 8.47 3i1rS1 ILE 103 HA -0.11 0.06 0.77 -0.75 4.18 4.14 3i1rS1 ILE 103 HB -0.01 -0.03 0.20 -0.04 1.89 2.01 3i1rS1 ILE 103 HG12 -0.06 -0.01 -0.04 -0.04 1.49 1.35 3i1rS1 ILE 103 HG13 -0.07 -0.03 -0.05 -0.04 1.21 1.02 3i1rS1 ILE 103 HG23 -0.05 0.00 -0.19 -0.04 0.93 0.66 3i1rS1 ILE 103 HD13 -0.17 -0.01 -0.11 -0.04 0.88 0.54 3i1rS1 THR 104 H -0.34 0.61 0.48 -0.55 8.28 8.48 3i1rS1 THR 104 HA -0.21 0.24 1.21 -0.75 4.39 4.87 3i1rS1 THR 104 HB -1.83 -0.01 0.11 -0.04 4.32 2.55 3i1rS1 THR 104 HG23 -0.19 0.00 -0.15 -0.04 1.22 0.85 3i1rS1 VAL 105 H -0.09 0.69 0.37 -0.55 8.24 8.66 3i1rS1 VAL 105 HA -0.03 0.18 1.11 -0.75 4.13 4.63 3i1rS1 VAL 105 HB -0.02 0.05 0.07 -0.04 2.12 2.18 3i1rS1 VAL 105 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.69 3i1rS1 VAL 105 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.74 3i1rS1 VAL 106 H 0.04 0.71 0.34 -0.55 8.24 8.78 3i1rS1 VAL 106 HA 0.03 0.15 1.03 -0.75 4.13 4.59 3i1rS1 VAL 106 HB 0.09 -0.09 0.19 -0.04 2.12 2.27 3i1rS1 VAL 106 HG13 0.05 -0.00 -0.29 -0.04 0.97 0.68 3i1rS1 VAL 106 HG23 0.13 -0.02 -0.24 -0.04 0.95 0.78 3i1rS1 VAL 107 H 0.02 0.60 0.24 -0.55 8.24 8.55 3i1rS1 VAL 107 HA 0.02 0.12 1.10 -0.75 4.13 4.62 3i1rS1 VAL 107 HB 0.02 0.04 0.11 -0.04 2.12 2.25 3i1rS1 VAL 107 HG13 0.01 0.00 -0.21 -0.04 0.97 0.74 3i1rS1 VAL 107 HG23 0.02 -0.05 -0.23 -0.04 0.95 0.65 3i1rS1 SER 108 H 0.02 0.31 0.44 -0.55 8.46 8.68 3i1rS1 SER 108 HA 0.01 0.39 0.92 -0.75 4.49 5.07 3i1rS1 SER 108 HB2 0.01 0.31 0.31 -0.04 3.95 4.54 3i1rS1 SER 108 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 3i1rS1 ASP 109 H 0.01 0.24 0.24 -0.55 8.40 8.34 3i1rS1 ASP 109 HA 0.01 0.07 0.80 -0.75 4.63 4.76 3i1rS1 ASP 109 HB2 0.01 -0.08 0.14 -0.04 2.71 2.74 3i1rS1 ASP 109 HB3 0.01 0.43 0.09 -0.04 2.70 3.18 3i1rS1 ARG 110 H 0.01 -0.01 0.00 -0.55 8.46 7.91 3i1rS1 ARG 110 HA 0.01 0.25 0.62 -0.75 4.34 4.46 3i1rS1 ARG 110 HB2 0.01 0.05 -0.18 -0.04 1.90 1.73 3i1rS1 ARG 110 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 3i1rS1 ARG 110 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 3i1rS1 ARG 110 HG3 0.00 0.04 0.05 -0.04 1.67 1.73 3i1rS1 ARG 110 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 3i1rS1 ARG 110 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17