============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 73 0.900 7.031 -16.825 9.946 -99.200 -91.000 HIS 79 0.900 1.627 -28.179 0.652 -99.200 -91.000 PHE 86 1.000 6.287 -29.454 11.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6pE1 MET 1 HA -0.01 0.00 0.20 -0.75 4.52 3.95 3i6pE1 MET 1 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 3i6pE1 MET 1 HB3 -0.02 0.00 0.03 -0.04 2.03 2.00 3i6pE1 MET 1 HG2 -0.01 0.15 -0.38 -0.04 2.63 2.35 3i6pE1 MET 1 HG3 -0.01 0.16 -0.10 -0.04 2.56 2.57 3i6pE1 MET 1 HE3 -0.03 0.00 -0.10 -0.04 2.10 1.93 3i6pE1 GLU 2 H -0.01 0.04 0.10 -0.55 8.60 8.19 3i6pE1 GLU 2 HA -0.01 -0.00 0.57 -0.75 4.29 4.09 3i6pE1 GLU 2 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 3i6pE1 GLU 2 HB3 -0.01 0.01 0.18 -0.04 1.99 2.13 3i6pE1 GLU 2 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 3i6pE1 GLU 2 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 3i6pE1 ALA 3 H -0.01 0.20 0.40 -0.55 8.40 8.44 3i6pE1 ALA 3 HA -0.02 0.26 0.60 -0.75 4.34 4.43 3i6pE1 ALA 3 HB3 -0.03 -0.04 -0.03 -0.04 1.41 1.27 3i6pE1 LEU 4 H -0.04 0.48 0.22 -0.55 8.37 8.49 3i6pE1 LEU 4 HA -0.02 0.35 0.99 -0.75 4.35 4.92 3i6pE1 LEU 4 HB2 -0.01 0.07 0.00 -0.04 1.64 1.66 3i6pE1 LEU 4 HB3 -0.03 -0.09 0.18 -0.04 1.64 1.66 3i6pE1 LEU 4 HG -0.03 -0.07 -0.32 -0.04 1.64 1.18 3i6pE1 LEU 4 HD13 -0.01 0.08 0.05 -0.04 0.93 1.01 3i6pE1 LEU 4 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 3i6pE1 GLY 5 H -0.02 0.63 0.26 -0.55 8.43 8.75 3i6pE1 GLY 5 HA2 -0.06 0.19 1.02 -0.51 4.01 4.65 3i6pE1 GLY 5 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.78 3i6pE1 MET 6 H -0.02 0.57 0.34 -0.55 8.47 8.82 3i6pE1 MET 6 HA -0.01 0.24 0.70 -0.75 4.52 4.70 3i6pE1 MET 6 HB2 -0.02 -0.02 -0.06 -0.04 2.15 2.02 3i6pE1 MET 6 HB3 -0.02 0.06 0.10 -0.04 2.03 2.13 3i6pE1 MET 6 HG2 -0.02 -0.06 -0.44 -0.04 2.63 2.06 3i6pE1 MET 6 HG3 0.02 -0.03 -0.10 -0.04 2.56 2.41 3i6pE1 MET 6 HE3 0.03 -0.02 -0.19 -0.04 2.10 1.88 3i6pE1 ILE 7 H -0.00 0.56 0.38 -0.55 8.25 8.64 3i6pE1 ILE 7 HA 0.01 0.31 1.07 -0.75 4.18 4.82 3i6pE1 ILE 7 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 3i6pE1 ILE 7 HG12 0.00 0.05 0.06 -0.04 1.49 1.56 3i6pE1 ILE 7 HG13 0.00 -0.08 -0.36 -0.04 1.21 0.74 3i6pE1 ILE 7 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 3i6pE1 ILE 7 HD13 -0.00 0.02 -0.15 -0.04 0.88 0.71 3i6pE1 GLU 8 H -0.00 0.72 0.41 -0.55 8.60 9.18 3i6pE1 GLU 8 HA -0.00 0.38 1.10 -0.75 4.29 5.01 3i6pE1 GLU 8 HB2 -0.01 0.00 -0.09 -0.04 2.09 1.95 3i6pE1 GLU 8 HB3 -0.01 -0.13 0.15 -0.04 1.99 1.96 3i6pE1 GLU 8 HG2 -0.00 -0.04 -0.19 -0.04 2.34 2.07 3i6pE1 GLU 8 HG3 -0.00 0.11 -0.10 -0.04 2.34 2.30 3i6pE1 THR 9 H -0.00 0.69 0.42 -0.55 8.28 8.84 3i6pE1 THR 9 HA -0.00 0.10 1.10 -0.75 4.39 4.84 3i6pE1 THR 9 HB 0.00 0.10 -0.02 -0.04 4.32 4.36 3i6pE1 THR 9 HG23 0.00 -0.02 -0.37 -0.04 1.22 0.79 3i6pE1 ARG 10 H -0.00 0.61 0.19 -0.55 8.46 8.71 3i6pE1 ARG 10 HA 0.00 0.24 0.77 -0.75 4.34 4.59 3i6pE1 ARG 10 HB2 -0.00 0.00 0.04 -0.04 1.90 1.90 3i6pE1 ARG 10 HB3 -0.00 -0.04 0.24 -0.04 1.80 1.96 3i6pE1 ARG 10 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 3i6pE1 ARG 10 HG3 0.00 0.06 -0.02 -0.04 1.67 1.67 3i6pE1 ARG 10 HD2 0.00 -0.05 0.03 -0.04 3.22 3.17 3i6pE1 ARG 10 HD3 0.00 0.06 0.04 -0.04 3.22 3.28 3i6pE1 GLY 11 H 0.00 0.41 -0.02 -0.55 8.43 8.28 3i6pE1 GLY 11 HA2 0.00 -0.03 0.48 -0.51 4.01 3.95 3i6pE1 GLY 11 HA3 0.00 0.16 0.72 -0.51 4.01 4.39 3i6pE1 LEU 12 H 0.00 0.20 0.16 -0.55 8.37 8.18 3i6pE1 LEU 12 HA 0.00 0.14 0.43 -0.75 4.35 4.16 3i6pE1 LEU 12 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 3i6pE1 LEU 12 HB3 0.00 0.01 0.10 -0.04 1.64 1.72 3i6pE1 LEU 12 HG 0.00 -0.01 -0.15 -0.04 1.64 1.44 3i6pE1 LEU 12 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 3i6pE1 LEU 12 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 3i6pE1 VAL 13 H 0.00 0.11 -0.06 -0.55 8.24 7.74 3i6pE1 VAL 13 HA 0.00 0.10 0.39 -0.75 4.13 3.87 3i6pE1 VAL 13 HB 0.00 0.03 0.05 -0.04 2.12 2.16 3i6pE1 VAL 13 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 3i6pE1 VAL 13 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 3i6pE1 ALA 14 H 0.00 0.09 -0.30 -0.55 8.40 7.64 3i6pE1 ALA 14 HA 0.00 0.12 0.41 -0.75 4.34 4.11 3i6pE1 ALA 14 HB3 0.00 0.05 -0.11 -0.04 1.41 1.31 3i6pE1 LEU 15 H 0.00 0.24 -0.44 -0.55 8.37 7.62 3i6pE1 LEU 15 HA 0.00 0.06 0.41 -0.75 4.35 4.06 3i6pE1 LEU 15 HB2 0.00 0.05 0.03 -0.04 1.64 1.68 3i6pE1 LEU 15 HB3 0.00 0.08 0.06 -0.04 1.64 1.74 3i6pE1 LEU 15 HG 0.00 -0.03 -0.17 -0.04 1.64 1.40 3i6pE1 LEU 15 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 3i6pE1 LEU 15 HD23 0.00 -0.00 -0.35 -0.04 0.89 0.50 3i6pE1 ILE 16 H 0.00 0.49 -0.10 -0.55 8.25 8.09 3i6pE1 ILE 16 HA 0.00 0.04 0.43 -0.75 4.18 3.89 3i6pE1 ILE 16 HB 0.00 0.06 0.12 -0.04 1.89 2.03 3i6pE1 ILE 16 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.43 3i6pE1 ILE 16 HG13 0.00 0.20 0.07 -0.04 1.21 1.44 3i6pE1 ILE 16 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 3i6pE1 ILE 16 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 3i6pE1 GLU 17 H 0.00 0.49 -0.13 -0.55 8.60 8.42 3i6pE1 GLU 17 HA 0.00 0.03 0.48 -0.75 4.29 4.05 3i6pE1 GLU 17 HB2 0.00 -0.01 0.05 -0.04 2.09 2.08 3i6pE1 GLU 17 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 3i6pE1 GLU 17 HG2 0.00 0.11 -0.11 -0.04 2.34 2.30 3i6pE1 GLU 17 HG3 0.00 -0.04 -0.47 -0.04 2.34 1.79 3i6pE1 ALA 18 H 0.00 0.61 -0.20 -0.55 8.40 8.26 3i6pE1 ALA 18 HA -0.00 0.04 0.56 -0.75 4.34 4.18 3i6pE1 ALA 18 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3i6pE1 SER 19 H 0.00 0.61 -0.21 -0.55 8.46 8.31 3i6pE1 SER 19 HA -0.00 -0.02 0.37 -0.75 4.49 4.09 3i6pE1 SER 19 HB2 0.00 0.08 0.11 -0.04 3.95 4.10 3i6pE1 SER 19 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 3i6pE1 ASP 20 H 0.00 0.51 -0.20 -0.55 8.40 8.16 3i6pE1 ASP 20 HA -0.00 0.02 0.41 -0.75 4.63 4.30 3i6pE1 ASP 20 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 3i6pE1 ASP 20 HB3 0.00 0.09 0.10 -0.04 2.70 2.85 3i6pE1 ALA 21 H -0.00 0.50 -0.22 -0.55 8.40 8.14 3i6pE1 ALA 21 HA -0.00 0.03 0.42 -0.75 4.34 4.03 3i6pE1 ALA 21 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 3i6pE1 MET 22 H -0.00 0.58 -0.17 -0.55 8.47 8.33 3i6pE1 MET 22 HA -0.00 0.04 0.47 -0.75 4.52 4.27 3i6pE1 MET 22 HB2 -0.00 0.15 0.12 -0.04 2.15 2.38 3i6pE1 MET 22 HB3 -0.00 -0.09 -0.17 -0.04 2.03 1.72 3i6pE1 MET 22 HG2 -0.00 0.14 -0.18 -0.04 2.63 2.55 3i6pE1 MET 22 HG3 -0.00 0.24 -0.03 -0.04 2.56 2.73 3i6pE1 MET 22 HE3 -0.00 0.01 -0.21 -0.04 2.10 1.86 3i6pE1 VAL 23 H -0.00 0.54 -0.06 -0.55 8.24 8.17 3i6pE1 VAL 23 HA -0.00 0.08 0.40 -0.75 4.13 3.85 3i6pE1 VAL 23 HB -0.00 -0.02 0.18 -0.04 2.12 2.24 3i6pE1 VAL 23 HG13 -0.00 0.02 0.05 -0.04 0.97 0.99 3i6pE1 VAL 23 HG23 -0.00 0.07 0.05 -0.04 0.95 1.03 3i6pE1 LYS 24 H -0.00 0.21 -0.63 -0.55 8.42 7.45 3i6pE1 LYS 24 HA -0.00 0.10 0.75 -0.75 4.32 4.42 3i6pE1 LYS 24 HB2 -0.00 0.12 0.11 -0.04 1.87 2.05 3i6pE1 LYS 24 HB3 -0.00 -0.08 0.01 -0.04 1.79 1.68 3i6pE1 LYS 24 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 3i6pE1 LYS 24 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.37 3i6pE1 LYS 24 HD2 -0.00 0.05 -0.13 -0.04 1.69 1.57 3i6pE1 LYS 24 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 3i6pE1 LYS 24 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3i6pE1 LYS 24 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3i6pE1 ALA 25 H -0.00 0.33 -0.10 -0.55 8.40 8.08 3i6pE1 ALA 25 HA -0.00 0.05 0.52 -0.75 4.34 4.15 3i6pE1 ALA 25 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 3i6pE1 ALA 26 H -0.00 0.49 0.04 -0.55 8.40 8.38 3i6pE1 ALA 26 HA -0.00 0.13 0.65 -0.75 4.34 4.37 3i6pE1 ALA 26 HB3 -0.01 -0.03 -0.07 -0.04 1.41 1.26 3i6pE1 ARG 27 H -0.00 0.08 0.07 -0.55 8.46 8.06 3i6pE1 ARG 27 HA -0.00 0.22 0.60 -0.75 4.34 4.40 3i6pE1 ARG 27 HB2 -0.00 0.01 0.14 -0.04 1.90 2.00 3i6pE1 ARG 27 HB3 -0.00 -0.10 0.25 -0.04 1.80 1.90 3i6pE1 ARG 27 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.59 3i6pE1 ARG 27 HG3 -0.00 0.09 0.04 -0.04 1.67 1.75 3i6pE1 ARG 27 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 3i6pE1 ARG 27 HD3 -0.00 -0.06 0.05 -0.04 3.22 3.16 3i6pE1 VAL 28 H -0.00 0.60 0.26 -0.55 8.24 8.55 3i6pE1 VAL 28 HA -0.01 0.18 0.74 -0.75 4.13 4.29 3i6pE1 VAL 28 HB -0.01 -0.01 -0.18 -0.04 2.12 1.88 3i6pE1 VAL 28 HG13 -0.01 -0.05 -0.57 -0.04 0.97 0.30 3i6pE1 VAL 28 HG23 -0.01 0.04 -0.28 -0.04 0.95 0.66 3i6pE1 LYS 29 H -0.00 0.61 0.31 -0.55 8.42 8.78 3i6pE1 LYS 29 HA -0.00 0.16 0.95 -0.75 4.32 4.68 3i6pE1 LYS 29 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 3i6pE1 LYS 29 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.85 3i6pE1 LYS 29 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.30 3i6pE1 LYS 29 HG3 0.00 0.11 -0.45 -0.04 1.46 1.09 3i6pE1 LYS 29 HD2 0.00 -0.01 0.12 -0.04 1.69 1.75 3i6pE1 LYS 29 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 3i6pE1 LYS 29 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 3i6pE1 LYS 29 HE3 0.00 0.24 0.01 -0.04 2.99 3.20 3i6pE1 LEU 30 H 0.00 0.19 0.14 -0.55 8.37 8.15 3i6pE1 LEU 30 HA 0.00 0.12 0.71 -0.75 4.35 4.43 3i6pE1 LEU 30 HB2 0.00 0.01 0.11 -0.04 1.64 1.71 3i6pE1 LEU 30 HB3 0.00 -0.01 0.20 -0.04 1.64 1.80 3i6pE1 LEU 30 HG 0.00 0.01 -0.13 -0.04 1.64 1.49 3i6pE1 LEU 30 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 3i6pE1 LEU 30 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 3i6pE1 VAL 31 H 0.00 0.54 0.43 -0.55 8.24 8.67 3i6pE1 VAL 31 HA 0.01 0.11 0.66 -0.75 4.13 4.16 3i6pE1 VAL 31 HB 0.01 0.20 -0.12 -0.04 2.12 2.17 3i6pE1 VAL 31 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 3i6pE1 VAL 31 HG23 0.01 0.09 -0.17 -0.04 0.95 0.84 3i6pE1 GLY 32 H 0.01 0.27 0.30 -0.55 8.43 8.46 3i6pE1 GLY 32 HA2 0.01 0.10 0.72 -0.51 4.01 4.34 3i6pE1 GLY 32 HA3 0.02 0.22 0.36 -0.51 4.01 4.10 3i6pE1 VAL 33 H 0.02 0.26 0.22 -0.55 8.24 8.18 3i6pE1 VAL 33 HA 0.01 0.39 0.91 -0.75 4.13 4.68 3i6pE1 VAL 33 HB 0.01 -0.03 0.13 -0.04 2.12 2.18 3i6pE1 VAL 33 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3i6pE1 VAL 33 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 3i6pE1 LYS 34 H 0.01 0.55 0.35 -0.55 8.42 8.78 3i6pE1 LYS 34 HA 0.02 0.17 0.98 -0.75 4.32 4.75 3i6pE1 LYS 34 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.85 3i6pE1 LYS 34 HB3 0.04 -0.02 -0.11 -0.04 1.79 1.65 3i6pE1 LYS 34 HG2 0.05 0.07 0.04 -0.04 1.46 1.58 3i6pE1 LYS 34 HG3 0.08 -0.00 -0.03 -0.04 1.46 1.47 3i6pE1 LYS 34 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.63 3i6pE1 LYS 34 HD3 0.04 0.00 0.11 -0.04 1.68 1.79 3i6pE1 LYS 34 HE2 0.04 -0.00 0.07 -0.04 2.99 3.05 3i6pE1 LYS 34 HE3 0.06 0.02 0.03 -0.04 2.99 3.05 3i6pE1 GLN 35 H 0.02 0.26 0.23 -0.55 8.47 8.44 3i6pE1 GLN 35 HA 0.01 0.28 1.08 -0.75 4.36 4.97 3i6pE1 GLN 35 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 3i6pE1 GLN 35 HB3 0.01 -0.09 0.06 -0.04 2.02 1.96 3i6pE1 GLN 35 HG2 0.01 0.00 -0.06 -0.04 2.40 2.31 3i6pE1 GLN 35 HG3 0.01 -0.04 -0.27 -0.04 2.39 2.05 3i6pE1 GLN 35 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 3i6pE1 GLN 35 HE22 0.01 0.01 -0.09 -0.04 7.69 7.58 3i6pE1 ILE 36 H 0.01 0.47 0.26 -0.55 8.25 8.45 3i6pE1 ILE 36 HA 0.02 0.21 0.94 -0.75 4.18 4.60 3i6pE1 ILE 36 HB 0.03 0.00 0.13 -0.04 1.89 2.01 3i6pE1 ILE 36 HG12 0.01 0.07 -0.01 -0.04 1.49 1.52 3i6pE1 ILE 36 HG13 0.01 0.07 -0.20 -0.04 1.21 1.06 3i6pE1 ILE 36 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 3i6pE1 ILE 36 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3i6pE1 GLY 37 H 0.01 0.01 0.09 -0.55 8.43 8.00 3i6pE1 GLY 37 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 3i6pE1 GLY 37 HA3 0.01 0.22 0.51 -0.51 4.01 4.23 3i6pE1 GLY 38 H 0.00 0.17 0.17 -0.55 8.43 8.23 3i6pE1 GLY 38 HA2 0.00 0.05 0.35 -0.51 4.01 3.91 3i6pE1 GLY 38 HA3 0.00 0.14 0.48 -0.51 4.01 4.13 3i6pE1 GLY 39 H 0.00 -0.03 -0.38 -0.55 8.43 7.48 3i6pE1 GLY 39 HA2 0.00 -0.04 0.23 -0.51 4.01 3.69 3i6pE1 GLY 39 HA3 0.00 0.15 0.55 -0.51 4.01 4.21 3i6pE1 LEU 40 H 0.00 0.40 -0.26 -0.55 8.37 7.97 3i6pE1 LEU 40 HA 0.00 0.31 0.64 -0.75 4.35 4.55 3i6pE1 LEU 40 HB2 0.01 0.02 0.08 -0.04 1.64 1.70 3i6pE1 LEU 40 HB3 0.00 0.00 -0.04 -0.04 1.64 1.56 3i6pE1 LEU 40 HG 0.00 0.06 -0.10 -0.04 1.64 1.56 3i6pE1 LEU 40 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 3i6pE1 LEU 40 HD23 -0.00 -0.01 -0.16 -0.04 0.89 0.68 3i6pE1 CYS 41 H 0.00 0.65 0.46 -0.55 8.50 9.06 3i6pE1 CYS 41 HA 0.01 0.27 0.98 -0.75 4.58 5.08 3i6pE1 CYS 41 HB2 0.00 0.03 -0.05 -0.04 2.97 2.91 3i6pE1 CYS 41 HB3 0.01 -0.01 0.07 -0.04 2.97 2.99 3i6pE1 THR 42 H 0.01 0.59 0.41 -0.55 8.28 8.74 3i6pE1 THR 42 HA -0.00 0.34 1.10 -0.75 4.39 5.07 3i6pE1 THR 42 HB -0.00 -0.04 0.08 -0.04 4.32 4.33 3i6pE1 THR 42 HG23 -0.02 0.01 -0.23 -0.04 1.22 0.93 3i6pE1 ALA 43 H -0.00 0.68 0.46 -0.55 8.40 8.99 3i6pE1 ALA 43 HA 0.00 0.30 1.16 -0.75 4.34 5.04 3i6pE1 ALA 43 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 3i6pE1 MET 44 H 0.00 0.71 0.40 -0.55 8.47 9.03 3i6pE1 MET 44 HA -0.01 0.27 1.11 -0.75 4.52 5.13 3i6pE1 MET 44 HB2 0.01 0.02 0.17 -0.04 2.15 2.31 3i6pE1 MET 44 HB3 0.00 0.06 0.03 -0.04 2.03 2.08 3i6pE1 MET 44 HG2 -0.03 -0.00 -0.12 -0.04 2.63 2.44 3i6pE1 MET 44 HG3 -0.02 -0.05 -0.43 -0.04 2.56 2.02 3i6pE1 MET 44 HE3 0.01 -0.05 -0.34 -0.04 2.10 1.68 3i6pE1 VAL 45 H -0.01 0.77 0.40 -0.55 8.24 8.86 3i6pE1 VAL 45 HA -0.00 0.25 1.05 -0.75 4.13 4.68 3i6pE1 VAL 45 HB -0.01 0.00 -0.13 -0.04 2.12 1.94 3i6pE1 VAL 45 HG13 -0.00 -0.02 -0.29 -0.04 0.97 0.61 3i6pE1 VAL 45 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 3i6pE1 ARG 46 H -0.00 0.51 0.36 -0.55 8.46 8.78 3i6pE1 ARG 46 HA -0.01 0.35 1.04 -0.75 4.34 4.97 3i6pE1 ARG 46 HB2 -0.00 -0.09 0.09 -0.04 1.90 1.86 3i6pE1 ARG 46 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 3i6pE1 ARG 46 HG2 0.00 -0.08 -0.19 -0.04 1.67 1.37 3i6pE1 ARG 46 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.61 3i6pE1 ARG 46 HD2 -0.00 0.10 0.09 -0.04 3.22 3.37 3i6pE1 ARG 46 HD3 0.01 0.13 0.00 -0.04 3.22 3.32 3i6pE1 GLY 47 H -0.01 0.62 0.26 -0.55 8.43 8.76 3i6pE1 GLY 47 HA2 -0.01 0.04 0.38 -0.51 4.01 3.91 3i6pE1 GLY 47 HA3 -0.01 0.14 0.55 -0.51 4.01 4.18 3i6pE1 ASP 48 H -0.01 0.18 0.21 -0.55 8.40 8.23 3i6pE1 ASP 48 HA -0.01 0.21 0.82 -0.75 4.63 4.89 3i6pE1 ASP 48 HB2 -0.01 0.00 0.23 -0.04 2.71 2.89 3i6pE1 ASP 48 HB3 -0.01 0.11 0.17 -0.04 2.70 2.93 3i6pE1 VAL 49 H -0.01 0.24 0.23 -0.55 8.24 8.14 3i6pE1 VAL 49 HA -0.03 0.11 0.26 -0.75 4.13 3.71 3i6pE1 VAL 49 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 3i6pE1 VAL 49 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 3i6pE1 VAL 49 HG23 -0.02 0.05 0.17 -0.04 0.95 1.11 3i6pE1 ALA 50 H -0.01 0.11 -0.04 -0.55 8.40 7.91 3i6pE1 ALA 50 HA -0.01 0.10 0.42 -0.75 4.34 4.09 3i6pE1 ALA 50 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3i6pE1 ALA 51 H -0.01 0.07 -0.37 -0.55 8.40 7.55 3i6pE1 ALA 51 HA -0.01 0.07 0.40 -0.75 4.34 4.04 3i6pE1 ALA 51 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 3i6pE1 CYS 52 H -0.02 0.59 -0.19 -0.55 8.50 8.34 3i6pE1 CYS 52 HA -0.02 0.03 0.28 -0.75 4.58 4.12 3i6pE1 CYS 52 HB2 -0.03 0.09 -0.14 -0.04 2.97 2.85 3i6pE1 CYS 52 HB3 -0.04 -0.03 -0.23 -0.04 2.97 2.62 3i6pE1 LYS 53 H -0.02 0.45 -0.36 -0.55 8.42 7.93 3i6pE1 LYS 53 HA -0.02 0.03 0.49 -0.75 4.32 4.05 3i6pE1 LYS 53 HB2 -0.02 0.14 0.08 -0.04 1.87 2.03 3i6pE1 LYS 53 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 3i6pE1 LYS 53 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 3i6pE1 LYS 53 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.36 3i6pE1 LYS 53 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 3i6pE1 LYS 53 HD3 -0.01 -0.01 -0.24 -0.04 1.68 1.38 3i6pE1 LYS 53 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3i6pE1 LYS 53 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3i6pE1 ALA 54 H -0.01 0.59 -0.04 -0.55 8.40 8.39 3i6pE1 ALA 54 HA -0.01 0.00 0.40 -0.75 4.34 3.98 3i6pE1 ALA 54 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3i6pE1 ALA 55 H -0.01 0.71 -0.17 -0.55 8.40 8.38 3i6pE1 ALA 55 HA -0.01 0.06 0.34 -0.75 4.34 3.98 3i6pE1 ALA 55 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.29 3i6pE1 THR 56 H -0.01 0.59 -0.23 -0.55 8.28 8.08 3i6pE1 THR 56 HA -0.00 -0.01 0.42 -0.75 4.39 4.04 3i6pE1 THR 56 HB -0.00 -0.07 -0.03 -0.04 4.32 4.18 3i6pE1 THR 56 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 3i6pE1 ASP 57 H -0.01 0.61 -0.21 -0.55 8.40 8.25 3i6pE1 ASP 57 HA 0.00 -0.01 0.49 -0.75 4.63 4.36 3i6pE1 ASP 57 HB2 -0.00 0.16 0.17 -0.04 2.71 3.00 3i6pE1 ASP 57 HB3 -0.00 -0.05 -0.00 -0.04 2.70 2.60 3i6pE1 ALA 58 H -0.00 0.61 -0.11 -0.55 8.40 8.35 3i6pE1 ALA 58 HA -0.00 -0.02 0.37 -0.75 4.34 3.94 3i6pE1 ALA 58 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 3i6pE1 GLY 59 H -0.00 0.78 -0.04 -0.55 8.43 8.62 3i6pE1 GLY 59 HA2 -0.00 0.01 0.52 -0.51 4.01 4.02 3i6pE1 GLY 59 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 3i6pE1 ALA 60 H 0.00 0.65 -0.29 -0.55 8.40 8.22 3i6pE1 ALA 60 HA 0.00 -0.04 0.41 -0.75 4.34 3.95 3i6pE1 ALA 60 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3i6pE1 ALA 61 H 0.00 0.54 -0.06 -0.55 8.40 8.33 3i6pE1 ALA 61 HA 0.00 0.01 0.49 -0.75 4.34 4.09 3i6pE1 ALA 61 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 3i6pE1 ALA 62 H 0.00 0.61 -0.14 -0.55 8.40 8.32 3i6pE1 ALA 62 HA 0.00 -0.00 0.30 -0.75 4.34 3.88 3i6pE1 ALA 62 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 3i6pE1 ALA 63 H 0.00 0.49 -0.32 -0.55 8.40 8.03 3i6pE1 ALA 63 HA 0.00 -0.03 0.29 -0.75 4.34 3.84 3i6pE1 ALA 63 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 3i6pE1 GLN 64 H 0.00 0.51 -0.08 -0.55 8.47 8.36 3i6pE1 GLN 64 HA 0.00 0.25 0.40 -0.75 4.36 4.25 3i6pE1 GLN 64 HB2 0.00 -0.04 0.14 -0.04 2.15 2.21 3i6pE1 GLN 64 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 3i6pE1 GLN 64 HG2 0.00 -0.03 0.05 -0.04 2.40 2.38 3i6pE1 GLN 64 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 3i6pE1 GLN 64 HE21 -0.00 -0.07 0.09 -0.04 6.97 6.95 3i6pE1 GLN 64 HE22 -0.00 0.01 0.12 -0.04 7.69 7.77 3i6pE1 ARG 65 H 0.00 0.35 -0.36 -0.55 8.46 7.90 3i6pE1 ARG 65 HA 0.00 0.02 0.60 -0.75 4.34 4.21 3i6pE1 ARG 65 HB2 0.00 0.22 0.09 -0.04 1.90 2.17 3i6pE1 ARG 65 HB3 0.00 -0.08 -0.03 -0.04 1.80 1.65 3i6pE1 ARG 65 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 3i6pE1 ARG 65 HG3 0.00 0.21 0.03 -0.04 1.67 1.86 3i6pE1 ARG 65 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 3i6pE1 ARG 65 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 3i6pE1 ILE 66 H 0.00 0.35 -0.16 -0.55 8.25 7.89 3i6pE1 ILE 66 HA 0.00 0.19 0.85 -0.75 4.18 4.47 3i6pE1 ILE 66 HB 0.00 -0.09 0.07 -0.04 1.89 1.83 3i6pE1 ILE 66 HG12 0.00 0.22 0.09 -0.04 1.49 1.77 3i6pE1 ILE 66 HG13 0.00 -0.10 -0.21 -0.04 1.21 0.86 3i6pE1 ILE 66 HG23 0.00 0.01 -0.11 -0.04 0.93 0.78 3i6pE1 ILE 66 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 3i6pE1 GLY 67 H 0.00 0.52 0.14 -0.55 8.43 8.54 3i6pE1 GLY 67 HA2 0.00 0.11 0.66 -0.51 4.01 4.27 3i6pE1 GLY 67 HA3 0.00 -0.16 0.26 -0.51 4.01 3.60 3i6pE1 GLU 68 H 0.00 0.18 0.14 -0.55 8.60 8.37 3i6pE1 GLU 68 HA -0.00 0.20 0.79 -0.75 4.29 4.53 3i6pE1 GLU 68 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 3i6pE1 GLU 68 HB3 -0.00 -0.02 0.25 -0.04 1.99 2.17 3i6pE1 GLU 68 HG2 -0.00 0.09 -0.33 -0.04 2.34 2.06 3i6pE1 GLU 68 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 3i6pE1 LEU 69 H -0.00 0.24 0.17 -0.55 8.37 8.23 3i6pE1 LEU 69 HA -0.00 0.08 0.73 -0.75 4.35 4.41 3i6pE1 LEU 69 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 3i6pE1 LEU 69 HB3 -0.00 0.02 0.11 -0.04 1.64 1.72 3i6pE1 LEU 69 HG 0.00 -0.02 -0.34 -0.04 1.64 1.24 3i6pE1 LEU 69 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 3i6pE1 LEU 69 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 3i6pE1 VAL 70 H -0.00 0.73 0.44 -0.55 8.24 8.86 3i6pE1 VAL 70 HA -0.01 0.15 0.82 -0.75 4.13 4.34 3i6pE1 VAL 70 HB -0.01 -0.02 -0.11 -0.04 2.12 1.94 3i6pE1 VAL 70 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 3i6pE1 VAL 70 HG23 -0.00 -0.02 -0.27 -0.04 0.95 0.62 3i6pE1 SER 71 H -0.00 0.41 0.34 -0.55 8.46 8.66 3i6pE1 SER 71 HA -0.01 0.19 0.85 -0.75 4.49 4.77 3i6pE1 SER 71 HB2 -0.01 -0.09 -0.05 -0.04 3.95 3.75 3i6pE1 SER 71 HB3 -0.01 0.04 -0.13 -0.04 3.93 3.78 3i6pE1 VAL 72 H 0.02 0.31 0.20 -0.55 8.24 8.22 3i6pE1 VAL 72 HA 0.03 0.32 0.84 -0.75 4.13 4.56 3i6pE1 VAL 72 HB 0.01 0.01 0.08 -0.04 2.12 2.18 3i6pE1 VAL 72 HG13 0.02 -0.01 0.00 -0.04 0.97 0.94 3i6pE1 VAL 72 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 3i6pE1 HIS 73 H 0.06 0.56 0.30 -0.55 8.41 8.78 3i6pE1 HIS 73 HA -0.01 0.07 0.67 -0.75 4.63 4.61 3i6pE1 HIS 73 HB2 -0.02 0.06 -0.37 -0.04 3.26 2.89 3i6pE1 HIS 73 HB3 -0.03 -0.03 -0.15 -0.04 3.20 2.95 3i6pE1 HIS 73 HD2 -0.03 -0.05 -0.23 -0.04 6.97 6.61 3i6pE1 HIS 73 HE1 -0.01 -0.04 0.06 -0.04 7.75 7.72 3i6pE1 VAL 74 H -0.41 0.20 0.17 -0.55 8.24 7.65 3i6pE1 VAL 74 HA -0.20 0.33 1.00 -0.75 4.13 4.51 3i6pE1 VAL 74 HB -0.16 -0.03 0.05 -0.04 2.12 1.93 3i6pE1 VAL 74 HG13 -0.09 -0.00 -0.28 -0.04 0.97 0.55 3i6pE1 VAL 74 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.60 3i6pE1 ILE 75 H -0.16 0.68 0.21 -0.55 8.25 8.43 3i6pE1 ILE 75 HA -0.14 0.21 0.86 -0.75 4.18 4.35 3i6pE1 ILE 75 HB -0.04 0.02 0.17 -0.04 1.89 2.00 3i6pE1 ILE 75 HG12 0.07 0.05 -0.05 -0.04 1.49 1.52 3i6pE1 ILE 75 HG13 -0.04 -0.01 -0.24 -0.04 1.21 0.88 3i6pE1 ILE 75 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.66 3i6pE1 ILE 75 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 3i6pE1 PRO 76 HA -0.04 -0.02 0.34 -0.51 4.44 4.21 3i6pE1 PRO 76 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 3i6pE1 PRO 76 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.00 3i6pE1 PRO 76 HG2 -0.02 0.06 0.05 -0.04 2.03 2.08 3i6pE1 PRO 76 HG3 -0.04 0.01 0.01 -0.04 2.03 1.97 3i6pE1 PRO 76 HD2 -0.02 0.09 0.13 -0.04 3.68 3.84 3i6pE1 PRO 76 HD3 -0.09 0.32 0.04 -0.04 3.65 3.87 3i6pE1 ARG 77 H -0.00 0.04 -0.39 -0.55 8.46 7.55 3i6pE1 ARG 77 HA -0.00 0.32 0.69 -0.75 4.34 4.59 3i6pE1 ARG 77 HB2 0.01 -0.08 0.05 -0.04 1.90 1.84 3i6pE1 ARG 77 HB3 0.01 0.03 0.03 -0.04 1.80 1.82 3i6pE1 ARG 77 HG2 -0.00 0.20 -0.11 -0.04 1.67 1.71 3i6pE1 ARG 77 HG3 -0.00 -0.18 -0.58 -0.04 1.67 0.87 3i6pE1 ARG 77 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 3i6pE1 ARG 77 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.08 3i6pE1 PRO 78 HA 0.06 -0.07 0.34 -0.51 4.44 4.25 3i6pE1 PRO 78 HB2 0.05 0.04 -0.07 -0.04 2.28 2.25 3i6pE1 PRO 78 HB3 0.02 -0.02 0.04 -0.04 2.02 2.02 3i6pE1 PRO 78 HG2 0.01 -0.01 0.00 -0.04 2.03 1.99 3i6pE1 PRO 78 HG3 0.01 0.06 -0.05 -0.04 2.03 1.99 3i6pE1 PRO 78 HD2 -0.00 0.29 -0.02 -0.04 3.68 3.91 3i6pE1 PRO 78 HD3 -0.01 0.20 -0.13 -0.04 3.65 3.67 3i6pE1 HIS 79 H 0.16 0.06 0.17 -0.55 8.41 8.26 3i6pE1 HIS 79 HA 0.02 0.13 0.48 -0.75 4.63 4.51 3i6pE1 HIS 79 HB2 0.03 0.10 0.16 -0.04 3.26 3.50 3i6pE1 HIS 79 HB3 0.04 -0.08 0.06 -0.04 3.20 3.17 3i6pE1 HIS 79 HD2 0.02 0.08 0.05 -0.04 6.97 7.07 3i6pE1 HIS 79 HE1 0.01 0.07 0.03 -0.04 7.75 7.81 3i6pE1 GLY 80 H -0.55 0.17 0.18 -0.55 8.43 7.68 3i6pE1 GLY 80 HA2 -0.02 0.13 0.35 -0.51 4.01 3.96 3i6pE1 GLY 80 HA3 -0.11 0.07 0.34 -0.51 4.01 3.80 3i6pE1 ASP 81 H 0.60 0.07 -0.19 -0.55 8.40 8.34 3i6pE1 ASP 81 HA 0.10 0.08 0.34 -0.75 4.63 4.40 3i6pE1 ASP 81 HB2 0.20 -0.04 -0.00 -0.04 2.71 2.83 3i6pE1 ASP 81 HB3 0.06 0.06 -0.07 -0.04 2.70 2.71 3i6pE1 LEU 82 H 0.19 0.35 -0.43 -0.55 8.37 7.93 3i6pE1 LEU 82 HA 0.25 0.04 0.40 -0.75 4.35 4.29 3i6pE1 LEU 82 HB2 0.15 0.26 0.04 -0.04 1.64 2.05 3i6pE1 LEU 82 HB3 0.20 0.01 -0.10 -0.04 1.64 1.71 3i6pE1 LEU 82 HG 0.23 0.02 -0.02 -0.04 1.64 1.82 3i6pE1 LEU 82 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.97 3i6pE1 LEU 82 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 3i6pE1 GLU 83 H 0.09 0.36 -0.22 -0.55 8.60 8.28 3i6pE1 GLU 83 HA 0.08 0.07 0.43 -0.75 4.29 4.12 3i6pE1 GLU 83 HB2 0.04 0.18 0.14 -0.04 2.09 2.41 3i6pE1 GLU 83 HB3 0.03 -0.00 -0.02 -0.04 1.99 1.95 3i6pE1 GLU 83 HG2 0.04 -0.08 0.00 -0.04 2.34 2.26 3i6pE1 GLU 83 HG3 0.05 -0.00 -0.10 -0.04 2.34 2.25 3i6pE1 GLU 84 H 0.03 0.24 -0.33 -0.55 8.60 8.00 3i6pE1 GLU 84 HA -0.00 0.13 0.60 -0.75 4.29 4.26 3i6pE1 GLU 84 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 3i6pE1 GLU 84 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 3i6pE1 GLU 84 HG2 0.03 -0.03 0.11 -0.04 2.34 2.41 3i6pE1 GLU 84 HG3 -0.01 0.09 0.06 -0.04 2.34 2.44 3i6pE1 VAL 85 H -0.07 0.19 -0.21 -0.55 8.24 7.60 3i6pE1 VAL 85 HA -0.19 0.15 0.76 -0.75 4.13 4.09 3i6pE1 VAL 85 HB -0.25 0.06 0.07 -0.04 2.12 1.96 3i6pE1 VAL 85 HG13 -0.98 -0.02 -0.10 -0.04 0.97 -0.18 3i6pE1 VAL 85 HG23 -0.15 -0.02 -0.07 -0.04 0.95 0.67 3i6pE1 PHE 86 H 0.01 0.53 0.14 -0.55 8.34 8.47 3i6pE1 PHE 86 HA 0.01 0.22 0.93 -0.75 4.62 5.02 3i6pE1 PHE 86 HB2 0.02 0.03 -0.02 -0.04 3.15 3.14 3i6pE1 PHE 86 HB3 0.01 -0.01 -0.07 -0.04 3.06 2.95 3i6pE1 PHE 86 HD2 0.02 0.01 0.00 -0.04 7.28 7.26 3i6pE1 PHE 86 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 3i6pE1 PHE 86 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.19 3i6pE1 PRO 87 HA 0.06 0.14 0.47 -0.51 4.44 4.60 3i6pE1 PRO 87 HB2 0.05 0.02 0.17 -0.04 2.28 2.48 3i6pE1 PRO 87 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 3i6pE1 PRO 87 HG2 0.08 -0.01 -0.06 -0.04 2.03 2.00 3i6pE1 PRO 87 HG3 0.08 0.03 0.01 -0.04 2.03 2.10 3i6pE1 PRO 87 HD2 0.28 0.06 0.10 -0.04 3.68 4.07 3i6pE1 PRO 87 HD3 0.15 0.19 0.11 -0.04 3.65 4.06 3i6pE1 ILE 88 H 0.09 0.41 -0.16 -0.55 8.25 8.05 3i6pE1 ILE 88 HA 0.04 0.20 0.69 -0.75 4.18 4.35 3i6pE1 ILE 88 HB 0.03 0.01 -0.01 -0.04 1.89 1.87 3i6pE1 ILE 88 HG12 0.13 0.08 -0.30 -0.04 1.49 1.36 3i6pE1 ILE 88 HG13 0.06 0.03 -0.34 -0.04 1.21 0.93 3i6pE1 ILE 88 HG23 0.05 -0.02 -0.30 -0.04 0.93 0.61 3i6pE1 ILE 88 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.70 3i6pE1 GLY 89 H 0.04 0.09 -0.04 -0.55 8.43 7.98 3i6pE1 GLY 89 HA2 0.02 0.09 0.51 -0.51 4.01 4.12 3i6pE1 GLY 89 HA3 0.02 0.01 0.28 -0.51 4.01 3.82 3i6pE1 LEU 90 H 0.01 0.04 0.04 -0.55 8.37 7.91 3i6pE1 LEU 90 HA 0.01 0.31 0.68 -0.75 4.35 4.60 3i6pE1 LEU 90 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 3i6pE1 LEU 90 HB3 0.00 0.04 0.04 -0.04 1.64 1.69 3i6pE1 LEU 90 HG 0.01 0.10 -0.31 -0.04 1.64 1.40 3i6pE1 LEU 90 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3i6pE1 LEU 90 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81