============================================================================= 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 16.397 -25.739 51.018 -99.200 -91.000 HIS 79 0.900 1.208 -27.151 52.643 -99.200 -91.000 PHE 86 1.000 7.714 -30.861 43.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6pA1 MET 1 HA -0.01 -0.12 0.20 -0.75 4.52 3.83 3i6pA1 MET 1 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 3i6pA1 MET 1 HB3 -0.02 -0.08 0.04 -0.04 2.03 1.93 3i6pA1 MET 1 HG2 -0.01 0.27 -0.26 -0.04 2.63 2.59 3i6pA1 MET 1 HG3 -0.01 0.15 -0.05 -0.04 2.56 2.61 3i6pA1 MET 1 HE3 -0.04 0.00 -0.08 -0.04 2.10 1.94 3i6pA1 GLU 2 H -0.00 -0.00 0.09 -0.55 8.60 8.14 3i6pA1 GLU 2 HA -0.01 -0.03 0.56 -0.75 4.29 4.06 3i6pA1 GLU 2 HB2 -0.00 -0.04 0.13 -0.04 2.09 2.14 3i6pA1 GLU 2 HB3 -0.00 0.09 0.15 -0.04 1.99 2.19 3i6pA1 GLU 2 HG2 -0.00 -0.06 -0.08 -0.04 2.34 2.16 3i6pA1 GLU 2 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 3i6pA1 ALA 3 H -0.01 0.22 0.43 -0.55 8.40 8.48 3i6pA1 ALA 3 HA -0.02 0.35 0.76 -0.75 4.34 4.68 3i6pA1 ALA 3 HB3 -0.03 -0.05 -0.00 -0.04 1.41 1.29 3i6pA1 LEU 4 H -0.03 0.72 0.32 -0.55 8.37 8.84 3i6pA1 LEU 4 HA -0.01 0.35 1.07 -0.75 4.35 5.00 3i6pA1 LEU 4 HB2 -0.00 0.08 -0.01 -0.04 1.64 1.66 3i6pA1 LEU 4 HB3 -0.01 -0.04 0.16 -0.04 1.64 1.71 3i6pA1 LEU 4 HG -0.02 -0.07 -0.40 -0.04 1.64 1.12 3i6pA1 LEU 4 HD13 -0.00 0.05 -0.04 -0.04 0.93 0.90 3i6pA1 LEU 4 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.69 3i6pA1 GLY 5 H -0.02 0.69 0.31 -0.55 8.43 8.86 3i6pA1 GLY 5 HA2 -0.04 0.25 1.02 -0.51 4.01 4.73 3i6pA1 GLY 5 HA3 -0.02 -0.03 0.33 -0.51 4.01 3.79 3i6pA1 MET 6 H -0.00 0.64 0.36 -0.55 8.47 8.91 3i6pA1 MET 6 HA -0.00 0.33 1.06 -0.75 4.52 5.15 3i6pA1 MET 6 HB2 0.03 -0.06 0.00 -0.04 2.15 2.08 3i6pA1 MET 6 HB3 -0.01 0.02 -0.05 -0.04 2.03 1.96 3i6pA1 MET 6 HG2 -0.02 0.05 -0.17 -0.04 2.63 2.45 3i6pA1 MET 6 HG3 -0.00 -0.07 -0.51 -0.04 2.56 1.93 3i6pA1 MET 6 HE3 0.10 -0.00 -0.20 -0.04 2.10 1.96 3i6pA1 ILE 7 H 0.00 0.47 0.30 -0.55 8.25 8.47 3i6pA1 ILE 7 HA 0.01 0.29 0.89 -0.75 4.18 4.62 3i6pA1 ILE 7 HB 0.00 -0.07 0.11 -0.04 1.89 1.89 3i6pA1 ILE 7 HG12 0.01 0.09 0.11 -0.04 1.49 1.66 3i6pA1 ILE 7 HG13 0.00 -0.07 -0.22 -0.04 1.21 0.88 3i6pA1 ILE 7 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 3i6pA1 ILE 7 HD13 0.00 0.03 -0.20 -0.04 0.88 0.67 3i6pA1 GLU 8 H 0.00 0.70 0.32 -0.55 8.60 9.07 3i6pA1 GLU 8 HA 0.00 0.33 1.17 -0.75 4.29 5.03 3i6pA1 GLU 8 HB2 -0.01 -0.01 -0.06 -0.04 2.09 1.97 3i6pA1 GLU 8 HB3 -0.01 -0.13 0.13 -0.04 1.99 1.94 3i6pA1 GLU 8 HG2 -0.00 -0.01 -0.15 -0.04 2.34 2.13 3i6pA1 GLU 8 HG3 -0.00 0.09 -0.08 -0.04 2.34 2.31 3i6pA1 THR 9 H 0.00 0.62 0.41 -0.55 8.28 8.77 3i6pA1 THR 9 HA 0.00 0.12 1.09 -0.75 4.39 4.85 3i6pA1 THR 9 HB 0.00 0.11 0.03 -0.04 4.32 4.42 3i6pA1 THR 9 HG23 0.00 -0.02 -0.33 -0.04 1.22 0.82 3i6pA1 ARG 10 H 0.00 0.60 0.19 -0.55 8.46 8.70 3i6pA1 ARG 10 HA 0.00 0.35 0.96 -0.75 4.34 4.89 3i6pA1 ARG 10 HB2 0.00 -0.01 0.01 -0.04 1.90 1.86 3i6pA1 ARG 10 HB3 0.00 -0.04 0.24 -0.04 1.80 1.96 3i6pA1 ARG 10 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.54 3i6pA1 ARG 10 HG3 0.00 0.04 -0.06 -0.04 1.67 1.61 3i6pA1 ARG 10 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 3i6pA1 ARG 10 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 3i6pA1 GLY 11 H 0.00 0.35 0.03 -0.55 8.43 8.26 3i6pA1 GLY 11 HA2 0.00 -0.02 0.46 -0.51 4.01 3.94 3i6pA1 GLY 11 HA3 0.00 0.17 0.70 -0.51 4.01 4.37 3i6pA1 LEU 12 H 0.00 0.19 0.14 -0.55 8.37 8.16 3i6pA1 LEU 12 HA 0.00 0.13 0.56 -0.75 4.35 4.29 3i6pA1 LEU 12 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 3i6pA1 LEU 12 HB3 0.00 0.03 0.11 -0.04 1.64 1.73 3i6pA1 LEU 12 HG 0.00 -0.02 -0.13 -0.04 1.64 1.46 3i6pA1 LEU 12 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 3i6pA1 LEU 12 HD23 0.00 0.02 -0.03 -0.04 0.89 0.85 3i6pA1 VAL 13 H 0.00 0.12 -0.06 -0.55 8.24 7.75 3i6pA1 VAL 13 HA 0.00 0.09 0.35 -0.75 4.13 3.81 3i6pA1 VAL 13 HB 0.00 0.03 0.08 -0.04 2.12 2.19 3i6pA1 VAL 13 HG13 0.00 0.03 -0.12 -0.04 0.97 0.85 3i6pA1 VAL 13 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 3i6pA1 ALA 14 H 0.00 0.10 -0.29 -0.55 8.40 7.67 3i6pA1 ALA 14 HA 0.00 0.12 0.38 -0.75 4.34 4.08 3i6pA1 ALA 14 HB3 0.00 0.05 -0.10 -0.04 1.41 1.33 3i6pA1 LEU 15 H 0.00 0.23 -0.52 -0.55 8.37 7.53 3i6pA1 LEU 15 HA 0.00 0.09 0.49 -0.75 4.35 4.18 3i6pA1 LEU 15 HB2 0.00 0.06 0.03 -0.04 1.64 1.70 3i6pA1 LEU 15 HB3 0.00 0.06 0.05 -0.04 1.64 1.72 3i6pA1 LEU 15 HG 0.00 -0.03 -0.15 -0.04 1.64 1.42 3i6pA1 LEU 15 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3i6pA1 LEU 15 HD23 0.01 -0.02 -0.36 -0.04 0.89 0.47 3i6pA1 ILE 16 H 0.00 0.58 0.01 -0.55 8.25 8.29 3i6pA1 ILE 16 HA 0.00 0.03 0.49 -0.75 4.18 3.95 3i6pA1 ILE 16 HB 0.00 0.09 0.13 -0.04 1.89 2.07 3i6pA1 ILE 16 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 3i6pA1 ILE 16 HG13 0.00 0.12 0.06 -0.04 1.21 1.35 3i6pA1 ILE 16 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 3i6pA1 ILE 16 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 3i6pA1 GLU 17 H 0.00 0.49 -0.24 -0.55 8.60 8.30 3i6pA1 GLU 17 HA 0.00 0.03 0.43 -0.75 4.29 4.00 3i6pA1 GLU 17 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 3i6pA1 GLU 17 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 3i6pA1 GLU 17 HG2 0.00 0.11 -0.15 -0.04 2.34 2.26 3i6pA1 GLU 17 HG3 0.00 -0.03 -0.50 -0.04 2.34 1.77 3i6pA1 ALA 18 H 0.00 0.47 -0.26 -0.55 8.40 8.06 3i6pA1 ALA 18 HA 0.00 0.04 0.46 -0.75 4.34 4.09 3i6pA1 ALA 18 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 3i6pA1 SER 19 H 0.00 0.69 -0.22 -0.55 8.46 8.38 3i6pA1 SER 19 HA 0.00 -0.03 0.33 -0.75 4.49 4.04 3i6pA1 SER 19 HB2 0.00 0.13 0.15 -0.04 3.95 4.19 3i6pA1 SER 19 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.84 3i6pA1 ASP 20 H 0.00 0.52 -0.15 -0.55 8.40 8.22 3i6pA1 ASP 20 HA 0.00 0.01 0.44 -0.75 4.63 4.33 3i6pA1 ASP 20 HB2 0.00 0.07 0.13 -0.04 2.71 2.87 3i6pA1 ASP 20 HB3 0.00 0.09 0.11 -0.04 2.70 2.86 3i6pA1 ALA 21 H 0.00 0.61 -0.16 -0.55 8.40 8.31 3i6pA1 ALA 21 HA -0.00 0.02 0.32 -0.75 4.34 3.92 3i6pA1 ALA 21 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 3i6pA1 MET 22 H -0.00 0.55 -0.22 -0.55 8.47 8.25 3i6pA1 MET 22 HA -0.00 0.07 0.44 -0.75 4.52 4.27 3i6pA1 MET 22 HB2 -0.00 0.14 0.12 -0.04 2.15 2.37 3i6pA1 MET 22 HB3 -0.00 -0.09 -0.17 -0.04 2.03 1.73 3i6pA1 MET 22 HG2 -0.00 0.18 -0.21 -0.04 2.63 2.56 3i6pA1 MET 22 HG3 -0.00 0.20 -0.04 -0.04 2.56 2.68 3i6pA1 MET 22 HE3 0.00 0.00 -0.24 -0.04 2.10 1.82 3i6pA1 VAL 23 H -0.00 0.53 -0.07 -0.55 8.24 8.16 3i6pA1 VAL 23 HA -0.00 0.04 0.33 -0.75 4.13 3.75 3i6pA1 VAL 23 HB 0.00 -0.00 0.14 -0.04 2.12 2.21 3i6pA1 VAL 23 HG13 0.00 0.01 0.02 -0.04 0.97 0.95 3i6pA1 VAL 23 HG23 0.00 0.08 0.08 -0.04 0.95 1.07 3i6pA1 LYS 24 H -0.00 0.34 -0.41 -0.55 8.42 7.79 3i6pA1 LYS 24 HA -0.00 0.08 0.72 -0.75 4.32 4.36 3i6pA1 LYS 24 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 3i6pA1 LYS 24 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.73 3i6pA1 LYS 24 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 3i6pA1 LYS 24 HG3 0.00 0.06 -0.01 -0.04 1.46 1.47 3i6pA1 LYS 24 HD2 0.00 0.01 -0.14 -0.04 1.69 1.52 3i6pA1 LYS 24 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 3i6pA1 LYS 24 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3i6pA1 LYS 24 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 3i6pA1 ALA 25 H -0.00 0.40 -0.17 -0.55 8.40 8.08 3i6pA1 ALA 25 HA -0.00 0.03 0.37 -0.75 4.34 3.98 3i6pA1 ALA 25 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.42 3i6pA1 ALA 26 H -0.00 0.42 -0.13 -0.55 8.40 8.14 3i6pA1 ALA 26 HA -0.00 0.09 0.64 -0.75 4.34 4.32 3i6pA1 ALA 26 HB3 -0.01 -0.03 -0.12 -0.04 1.41 1.21 3i6pA1 ARG 27 H -0.00 0.07 0.07 -0.55 8.46 8.05 3i6pA1 ARG 27 HA -0.00 0.22 0.59 -0.75 4.34 4.40 3i6pA1 ARG 27 HB2 -0.00 0.01 0.15 -0.04 1.90 2.01 3i6pA1 ARG 27 HB3 -0.00 -0.12 0.27 -0.04 1.80 1.91 3i6pA1 ARG 27 HG2 -0.00 -0.06 0.07 -0.04 1.67 1.63 3i6pA1 ARG 27 HG3 -0.00 0.08 0.00 -0.04 1.67 1.70 3i6pA1 ARG 27 HD2 -0.00 0.08 0.01 -0.04 3.22 3.27 3i6pA1 ARG 27 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.17 3i6pA1 VAL 28 H -0.00 0.62 0.10 -0.55 8.24 8.40 3i6pA1 VAL 28 HA -0.00 0.23 0.84 -0.75 4.13 4.44 3i6pA1 VAL 28 HB -0.00 -0.00 -0.19 -0.04 2.12 1.88 3i6pA1 VAL 28 HG13 -0.01 -0.05 -0.55 -0.04 0.97 0.32 3i6pA1 VAL 28 HG23 -0.00 0.02 -0.31 -0.04 0.95 0.62 3i6pA1 LYS 29 H -0.00 0.68 0.33 -0.55 8.42 8.87 3i6pA1 LYS 29 HA 0.00 0.16 0.92 -0.75 4.32 4.65 3i6pA1 LYS 29 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 3i6pA1 LYS 29 HB3 0.00 -0.03 0.14 -0.04 1.79 1.87 3i6pA1 LYS 29 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.31 3i6pA1 LYS 29 HG3 0.00 0.07 -0.44 -0.04 1.46 1.05 3i6pA1 LYS 29 HD2 0.00 -0.03 0.12 -0.04 1.69 1.75 3i6pA1 LYS 29 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 3i6pA1 LYS 29 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 3i6pA1 LYS 29 HE3 0.00 0.17 0.00 -0.04 2.99 3.12 3i6pA1 LEU 30 H 0.00 0.20 0.12 -0.55 8.37 8.15 3i6pA1 LEU 30 HA 0.00 0.13 0.81 -0.75 4.35 4.54 3i6pA1 LEU 30 HB2 0.00 0.02 0.10 -0.04 1.64 1.72 3i6pA1 LEU 30 HB3 0.00 -0.00 0.21 -0.04 1.64 1.81 3i6pA1 LEU 30 HG 0.01 -0.00 -0.12 -0.04 1.64 1.48 3i6pA1 LEU 30 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 3i6pA1 LEU 30 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 3i6pA1 VAL 31 H 0.01 0.56 0.39 -0.55 8.24 8.65 3i6pA1 VAL 31 HA 0.01 0.10 0.62 -0.75 4.13 4.11 3i6pA1 VAL 31 HB 0.02 0.22 -0.15 -0.04 2.12 2.16 3i6pA1 VAL 31 HG13 0.01 0.01 -0.18 -0.04 0.97 0.76 3i6pA1 VAL 31 HG23 0.02 0.12 -0.26 -0.04 0.95 0.79 3i6pA1 GLY 32 H 0.01 0.22 0.25 -0.55 8.43 8.36 3i6pA1 GLY 32 HA2 0.02 0.05 0.53 -0.51 4.01 4.10 3i6pA1 GLY 32 HA3 0.03 0.33 0.43 -0.51 4.01 4.28 3i6pA1 VAL 33 H 0.02 0.33 0.26 -0.55 8.24 8.30 3i6pA1 VAL 33 HA 0.02 0.33 1.00 -0.75 4.13 4.72 3i6pA1 VAL 33 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 3i6pA1 VAL 33 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.77 3i6pA1 VAL 33 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.83 3i6pA1 LYS 34 H 0.02 0.62 0.36 -0.55 8.42 8.86 3i6pA1 LYS 34 HA 0.03 0.17 0.83 -0.75 4.32 4.60 3i6pA1 LYS 34 HB2 0.06 -0.01 -0.11 -0.04 1.87 1.77 3i6pA1 LYS 34 HB3 0.05 -0.05 -0.04 -0.04 1.79 1.71 3i6pA1 LYS 34 HG2 0.04 -0.00 0.18 -0.04 1.46 1.64 3i6pA1 LYS 34 HG3 0.06 0.03 0.06 -0.04 1.46 1.57 3i6pA1 LYS 34 HD2 0.12 -0.00 -0.02 -0.04 1.69 1.74 3i6pA1 LYS 34 HD3 0.07 -0.04 -0.14 -0.04 1.68 1.53 3i6pA1 LYS 34 HE2 0.03 0.08 0.06 -0.04 2.99 3.12 3i6pA1 LYS 34 HE3 0.04 0.00 0.05 -0.04 2.99 3.04 3i6pA1 GLN 35 H 0.02 0.22 0.18 -0.55 8.47 8.34 3i6pA1 GLN 35 HA 0.02 0.23 1.16 -0.75 4.36 5.01 3i6pA1 GLN 35 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 3i6pA1 GLN 35 HB3 0.01 -0.03 0.05 -0.04 2.02 2.02 3i6pA1 GLN 35 HG2 0.01 0.04 0.15 -0.04 2.40 2.56 3i6pA1 GLN 35 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.26 3i6pA1 GLN 35 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 3i6pA1 GLN 35 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 3i6pA1 ILE 36 H 0.02 0.50 0.29 -0.55 8.25 8.51 3i6pA1 ILE 36 HA 0.02 0.21 0.92 -0.75 4.18 4.58 3i6pA1 ILE 36 HB 0.03 0.00 0.15 -0.04 1.89 2.02 3i6pA1 ILE 36 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.39 3i6pA1 ILE 36 HG13 0.01 0.18 -0.12 -0.04 1.21 1.24 3i6pA1 ILE 36 HG23 0.04 0.00 -0.23 -0.04 0.93 0.70 3i6pA1 ILE 36 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 3i6pA1 GLY 37 H 0.01 -0.00 0.06 -0.55 8.43 7.96 3i6pA1 GLY 37 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 3i6pA1 GLY 37 HA3 0.01 0.24 0.67 -0.51 4.01 4.42 3i6pA1 GLY 38 H 0.00 0.17 0.17 -0.55 8.43 8.23 3i6pA1 GLY 38 HA2 0.00 0.06 0.35 -0.51 4.01 3.92 3i6pA1 GLY 38 HA3 0.00 0.17 0.48 -0.51 4.01 4.16 3i6pA1 GLY 39 H 0.00 -0.03 -0.26 -0.55 8.43 7.60 3i6pA1 GLY 39 HA2 0.00 -0.04 0.24 -0.51 4.01 3.70 3i6pA1 GLY 39 HA3 0.00 0.17 0.65 -0.51 4.01 4.32 3i6pA1 LEU 40 H 0.01 0.36 -0.29 -0.55 8.37 7.90 3i6pA1 LEU 40 HA 0.00 0.34 0.81 -0.75 4.35 4.76 3i6pA1 LEU 40 HB2 0.01 0.04 0.08 -0.04 1.64 1.72 3i6pA1 LEU 40 HB3 0.00 -0.00 -0.05 -0.04 1.64 1.55 3i6pA1 LEU 40 HG 0.00 0.03 -0.15 -0.04 1.64 1.49 3i6pA1 LEU 40 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 3i6pA1 LEU 40 HD23 0.00 -0.00 -0.20 -0.04 0.89 0.65 3i6pA1 CYS 41 H 0.00 0.67 0.43 -0.55 8.50 9.06 3i6pA1 CYS 41 HA 0.01 0.00 1.03 -0.75 4.58 4.87 3i6pA1 CYS 41 HB2 0.01 0.00 -0.05 -0.04 2.97 2.89 3i6pA1 CYS 41 HB3 0.01 -0.05 -0.08 -0.04 2.97 2.80 3i6pA1 THR 42 H 0.01 0.54 0.37 -0.55 8.28 8.65 3i6pA1 THR 42 HA 0.00 0.37 1.15 -0.75 4.39 5.15 3i6pA1 THR 42 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 3i6pA1 THR 42 HG23 -0.01 0.00 -0.25 -0.04 1.22 0.92 3i6pA1 ALA 43 H 0.00 0.65 0.44 -0.55 8.40 8.95 3i6pA1 ALA 43 HA 0.01 0.29 1.11 -0.75 4.34 4.99 3i6pA1 ALA 43 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 3i6pA1 MET 44 H 0.01 0.71 0.39 -0.55 8.47 9.04 3i6pA1 MET 44 HA 0.00 0.00 1.03 -0.75 4.52 4.79 3i6pA1 MET 44 HB2 0.02 -0.02 0.12 -0.04 2.15 2.23 3i6pA1 MET 44 HB3 0.01 0.00 -0.02 -0.04 2.03 1.98 3i6pA1 MET 44 HG2 0.02 0.00 -0.42 -0.04 2.63 2.18 3i6pA1 MET 44 HG3 0.03 0.18 -0.25 -0.04 2.56 2.48 3i6pA1 MET 44 HE3 0.01 -0.02 -0.24 -0.04 2.10 1.81 3i6pA1 VAL 45 H -0.00 0.81 0.42 -0.55 8.24 8.92 3i6pA1 VAL 45 HA 0.00 0.29 1.18 -0.75 4.13 4.85 3i6pA1 VAL 45 HB -0.00 0.04 -0.10 -0.04 2.12 2.01 3i6pA1 VAL 45 HG13 0.00 -0.03 -0.27 -0.04 0.97 0.63 3i6pA1 VAL 45 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 3i6pA1 ARG 46 H 0.00 0.53 0.38 -0.55 8.46 8.81 3i6pA1 ARG 46 HA -0.00 0.40 1.05 -0.75 4.34 5.04 3i6pA1 ARG 46 HB2 0.00 -0.10 0.12 -0.04 1.90 1.88 3i6pA1 ARG 46 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 3i6pA1 ARG 46 HG2 0.01 -0.08 -0.19 -0.04 1.67 1.36 3i6pA1 ARG 46 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.62 3i6pA1 ARG 46 HD2 0.00 0.11 0.15 -0.04 3.22 3.43 3i6pA1 ARG 46 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 3i6pA1 GLY 47 H -0.01 0.65 0.26 -0.55 8.43 8.79 3i6pA1 GLY 47 HA2 -0.00 0.06 0.35 -0.51 4.01 3.90 3i6pA1 GLY 47 HA3 -0.01 0.13 0.59 -0.51 4.01 4.21 3i6pA1 ASP 48 H -0.01 0.18 0.22 -0.55 8.40 8.25 3i6pA1 ASP 48 HA -0.01 0.20 0.76 -0.75 4.63 4.83 3i6pA1 ASP 48 HB2 -0.01 0.01 0.23 -0.04 2.71 2.91 3i6pA1 ASP 48 HB3 -0.01 0.12 0.20 -0.04 2.70 2.97 3i6pA1 VAL 49 H -0.01 0.23 0.23 -0.55 8.24 8.13 3i6pA1 VAL 49 HA -0.02 0.13 0.30 -0.75 4.13 3.78 3i6pA1 VAL 49 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 3i6pA1 VAL 49 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 3i6pA1 VAL 49 HG23 -0.02 0.03 0.15 -0.04 0.95 1.08 3i6pA1 ALA 50 H -0.01 0.10 -0.04 -0.55 8.40 7.90 3i6pA1 ALA 50 HA -0.01 0.12 0.47 -0.75 4.34 4.17 3i6pA1 ALA 50 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3i6pA1 ALA 51 H -0.01 0.04 -0.34 -0.55 8.40 7.54 3i6pA1 ALA 51 HA -0.01 0.09 0.48 -0.75 4.34 4.14 3i6pA1 ALA 51 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 3i6pA1 CYS 52 H -0.02 0.49 -0.26 -0.55 8.50 8.17 3i6pA1 CYS 52 HA -0.02 0.04 0.21 -0.75 4.58 4.06 3i6pA1 CYS 52 HB2 -0.03 0.08 -0.09 -0.04 2.97 2.88 3i6pA1 CYS 52 HB3 -0.03 -0.03 -0.25 -0.04 2.97 2.62 3i6pA1 LYS 53 H -0.02 0.38 -0.34 -0.55 8.42 7.89 3i6pA1 LYS 53 HA -0.03 0.03 0.37 -0.75 4.32 3.94 3i6pA1 LYS 53 HB2 -0.03 0.10 0.10 -0.04 1.87 2.00 3i6pA1 LYS 53 HB3 -0.02 0.07 0.07 -0.04 1.79 1.87 3i6pA1 LYS 53 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.33 3i6pA1 LYS 53 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.37 3i6pA1 LYS 53 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3i6pA1 LYS 53 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 3i6pA1 LYS 53 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3i6pA1 LYS 53 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 3i6pA1 ALA 54 H -0.01 0.44 -0.17 -0.55 8.40 8.11 3i6pA1 ALA 54 HA -0.01 0.03 0.46 -0.75 4.34 4.07 3i6pA1 ALA 54 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 3i6pA1 ALA 55 H -0.01 0.71 -0.18 -0.55 8.40 8.38 3i6pA1 ALA 55 HA -0.00 0.10 0.47 -0.75 4.34 4.14 3i6pA1 ALA 55 HB3 -0.01 -0.03 -0.05 -0.04 1.41 1.28 3i6pA1 THR 56 H -0.01 0.74 -0.14 -0.55 8.28 8.32 3i6pA1 THR 56 HA -0.00 -0.02 0.32 -0.75 4.39 3.93 3i6pA1 THR 56 HB -0.00 -0.07 -0.03 -0.04 4.32 4.17 3i6pA1 THR 56 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 3i6pA1 ASP 57 H -0.01 0.55 -0.33 -0.55 8.40 8.06 3i6pA1 ASP 57 HA -0.00 -0.01 0.46 -0.75 4.63 4.32 3i6pA1 ASP 57 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 3i6pA1 ASP 57 HB3 -0.00 -0.06 -0.04 -0.04 2.70 2.55 3i6pA1 ALA 58 H -0.00 0.58 -0.16 -0.55 8.40 8.28 3i6pA1 ALA 58 HA -0.00 0.01 0.50 -0.75 4.34 4.10 3i6pA1 ALA 58 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 3i6pA1 GLY 59 H -0.00 0.66 -0.06 -0.55 8.43 8.48 3i6pA1 GLY 59 HA2 0.00 0.00 0.39 -0.51 4.01 3.89 3i6pA1 GLY 59 HA3 0.00 0.07 0.28 -0.51 4.01 3.85 3i6pA1 ALA 60 H 0.00 0.65 -0.21 -0.55 8.40 8.30 3i6pA1 ALA 60 HA 0.00 -0.03 0.44 -0.75 4.34 4.00 3i6pA1 ALA 60 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 3i6pA1 ALA 61 H 0.00 0.47 -0.14 -0.55 8.40 8.18 3i6pA1 ALA 61 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 3i6pA1 ALA 61 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3i6pA1 ALA 62 H 0.00 0.67 -0.10 -0.55 8.40 8.43 3i6pA1 ALA 62 HA 0.00 0.01 0.44 -0.75 4.34 4.04 3i6pA1 ALA 62 HB3 0.00 0.01 -0.02 -0.04 1.41 1.35 3i6pA1 ALA 63 H 0.00 0.66 -0.18 -0.55 8.40 8.34 3i6pA1 ALA 63 HA 0.00 -0.04 0.40 -0.75 4.34 3.95 3i6pA1 ALA 63 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 3i6pA1 GLN 64 H 0.00 0.64 -0.06 -0.55 8.47 8.50 3i6pA1 GLN 64 HA 0.00 0.05 0.44 -0.75 4.36 4.10 3i6pA1 GLN 64 HB2 0.00 0.10 0.15 -0.04 2.15 2.36 3i6pA1 GLN 64 HB3 0.00 -0.03 0.03 -0.04 2.02 1.97 3i6pA1 GLN 64 HG2 0.00 -0.05 0.08 -0.04 2.40 2.39 3i6pA1 GLN 64 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 3i6pA1 GLN 64 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 3i6pA1 GLN 64 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 3i6pA1 ARG 65 H 0.00 0.39 -0.38 -0.55 8.46 7.91 3i6pA1 ARG 65 HA 0.00 0.02 0.45 -0.75 4.34 4.05 3i6pA1 ARG 65 HB2 0.00 0.14 0.10 -0.04 1.90 2.11 3i6pA1 ARG 65 HB3 0.00 -0.08 0.04 -0.04 1.80 1.71 3i6pA1 ARG 65 HG2 0.00 -0.07 0.02 -0.04 1.67 1.59 3i6pA1 ARG 65 HG3 0.00 0.34 0.09 -0.04 1.67 2.06 3i6pA1 ARG 65 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 3i6pA1 ARG 65 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 3i6pA1 ILE 66 H 0.00 0.32 -0.20 -0.55 8.25 7.82 3i6pA1 ILE 66 HA 0.00 0.22 1.01 -0.75 4.18 4.67 3i6pA1 ILE 66 HB 0.00 -0.08 0.07 -0.04 1.89 1.84 3i6pA1 ILE 66 HG12 0.00 0.19 0.04 -0.04 1.49 1.68 3i6pA1 ILE 66 HG13 0.00 -0.07 -0.26 -0.04 1.21 0.84 3i6pA1 ILE 66 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 3i6pA1 ILE 66 HD13 0.00 -0.03 -0.17 -0.04 0.88 0.64 3i6pA1 GLY 67 H 0.00 0.54 0.06 -0.55 8.43 8.48 3i6pA1 GLY 67 HA2 0.00 0.11 0.63 -0.51 4.01 4.25 3i6pA1 GLY 67 HA3 0.00 -0.17 0.30 -0.51 4.01 3.64 3i6pA1 GLU 68 H 0.00 0.17 0.15 -0.55 8.60 8.38 3i6pA1 GLU 68 HA 0.00 0.21 0.86 -0.75 4.29 4.60 3i6pA1 GLU 68 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 3i6pA1 GLU 68 HB3 0.00 -0.03 0.26 -0.04 1.99 2.18 3i6pA1 GLU 68 HG2 -0.00 0.12 -0.20 -0.04 2.34 2.21 3i6pA1 GLU 68 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 3i6pA1 LEU 69 H 0.00 0.25 0.15 -0.55 8.37 8.22 3i6pA1 LEU 69 HA 0.00 0.08 0.84 -0.75 4.35 4.51 3i6pA1 LEU 69 HB2 0.00 0.02 0.01 -0.04 1.64 1.62 3i6pA1 LEU 69 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 3i6pA1 LEU 69 HG 0.00 -0.02 -0.29 -0.04 1.64 1.30 3i6pA1 LEU 69 HD13 0.00 0.03 0.02 -0.04 0.93 0.95 3i6pA1 LEU 69 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3i6pA1 VAL 70 H -0.00 0.67 0.39 -0.55 8.24 8.75 3i6pA1 VAL 70 HA -0.00 0.17 0.83 -0.75 4.13 4.38 3i6pA1 VAL 70 HB -0.00 -0.03 -0.17 -0.04 2.12 1.87 3i6pA1 VAL 70 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 3i6pA1 VAL 70 HG23 -0.00 -0.01 -0.29 -0.04 0.95 0.61 3i6pA1 SER 71 H -0.00 0.37 0.36 -0.55 8.46 8.64 3i6pA1 SER 71 HA -0.00 0.18 0.64 -0.75 4.49 4.55 3i6pA1 SER 71 HB2 -0.01 -0.09 -0.07 -0.04 3.95 3.73 3i6pA1 SER 71 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.89 3i6pA1 VAL 72 H 0.03 0.35 0.17 -0.55 8.24 8.24 3i6pA1 VAL 72 HA 0.03 0.31 0.83 -0.75 4.13 4.55 3i6pA1 VAL 72 HB 0.01 0.02 0.04 -0.04 2.12 2.15 3i6pA1 VAL 72 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 3i6pA1 VAL 72 HG23 0.01 0.02 -0.09 -0.04 0.95 0.86 3i6pA1 HIS 73 H 0.06 0.54 0.31 -0.55 8.41 8.77 3i6pA1 HIS 73 HA -0.02 0.10 0.81 -0.75 4.63 4.78 3i6pA1 HIS 73 HB2 -0.02 0.02 -0.41 -0.04 3.26 2.81 3i6pA1 HIS 73 HB3 -0.03 -0.04 -0.11 -0.04 3.20 2.98 3i6pA1 HIS 73 HD2 -0.04 -0.05 -0.25 -0.04 6.97 6.58 3i6pA1 HIS 73 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.70 3i6pA1 VAL 74 H -0.44 0.22 0.18 -0.55 8.24 7.65 3i6pA1 VAL 74 HA -0.16 0.34 1.06 -0.75 4.13 4.61 3i6pA1 VAL 74 HB -0.15 -0.03 0.07 -0.04 2.12 1.97 3i6pA1 VAL 74 HG13 -0.08 0.00 -0.24 -0.04 0.97 0.60 3i6pA1 VAL 74 HG23 -0.07 -0.03 -0.27 -0.04 0.95 0.55 3i6pA1 ILE 75 H -0.13 0.74 0.23 -0.55 8.25 8.55 3i6pA1 ILE 75 HA -0.12 0.19 0.77 -0.75 4.18 4.26 3i6pA1 ILE 75 HB -0.02 0.00 0.12 -0.04 1.89 1.95 3i6pA1 ILE 75 HG12 0.13 0.06 -0.05 -0.04 1.49 1.58 3i6pA1 ILE 75 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.91 3i6pA1 ILE 75 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 3i6pA1 ILE 75 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 3i6pA1 PRO 76 HA -0.03 -0.00 0.52 -0.51 4.44 4.41 3i6pA1 PRO 76 HB2 -0.02 0.08 0.00 -0.04 2.28 2.31 3i6pA1 PRO 76 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 3i6pA1 PRO 76 HG2 -0.02 0.06 0.06 -0.04 2.03 2.09 3i6pA1 PRO 76 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 3i6pA1 PRO 76 HD2 -0.03 0.07 0.14 -0.04 3.68 3.83 3i6pA1 PRO 76 HD3 -0.09 0.28 0.03 -0.04 3.65 3.83 3i6pA1 ARG 77 H -0.01 0.07 -0.22 -0.55 8.46 7.75 3i6pA1 ARG 77 HA -0.01 0.39 0.82 -0.75 4.34 4.80 3i6pA1 ARG 77 HB2 0.01 -0.08 0.12 -0.04 1.90 1.90 3i6pA1 ARG 77 HB3 -0.00 0.04 0.03 -0.04 1.80 1.83 3i6pA1 ARG 77 HG2 -0.01 0.22 -0.28 -0.04 1.67 1.55 3i6pA1 ARG 77 HG3 -0.01 -0.12 -0.17 -0.04 1.67 1.33 3i6pA1 ARG 77 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.09 3i6pA1 ARG 77 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.12 3i6pA1 PRO 78 HA 0.05 -0.04 0.42 -0.51 4.44 4.36 3i6pA1 PRO 78 HB2 0.05 0.03 -0.10 -0.04 2.28 2.21 3i6pA1 PRO 78 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 3i6pA1 PRO 78 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 3i6pA1 PRO 78 HG3 0.01 0.03 -0.05 -0.04 2.03 1.98 3i6pA1 PRO 78 HD2 -0.00 0.34 0.00 -0.04 3.68 3.97 3i6pA1 PRO 78 HD3 -0.01 0.15 -0.44 -0.04 3.65 3.31 3i6pA1 HIS 79 H 0.16 0.05 0.16 -0.55 8.41 8.23 3i6pA1 HIS 79 HA 0.02 0.12 0.38 -0.75 4.63 4.40 3i6pA1 HIS 79 HB2 0.03 0.09 0.15 -0.04 3.26 3.49 3i6pA1 HIS 79 HB3 0.04 -0.09 0.06 -0.04 3.20 3.17 3i6pA1 HIS 79 HD2 0.02 0.07 0.04 -0.04 6.97 7.05 3i6pA1 HIS 79 HE1 0.02 0.05 0.03 -0.04 7.75 7.80 3i6pA1 GLY 80 H -0.42 0.16 0.17 -0.55 8.43 7.80 3i6pA1 GLY 80 HA2 0.01 0.15 0.30 -0.51 4.01 3.96 3i6pA1 GLY 80 HA3 -0.05 0.06 0.35 -0.51 4.01 3.86 3i6pA1 ASP 81 H 0.52 0.06 -0.19 -0.55 8.40 8.24 3i6pA1 ASP 81 HA 0.10 0.10 0.38 -0.75 4.63 4.46 3i6pA1 ASP 81 HB2 0.13 -0.02 -0.02 -0.04 2.71 2.75 3i6pA1 ASP 81 HB3 0.05 0.05 -0.02 -0.04 2.70 2.74 3i6pA1 LEU 82 H 0.18 0.32 -0.38 -0.55 8.37 7.95 3i6pA1 LEU 82 HA 0.24 0.03 0.36 -0.75 4.35 4.22 3i6pA1 LEU 82 HB2 0.15 0.31 0.04 -0.04 1.64 2.10 3i6pA1 LEU 82 HB3 0.19 0.02 -0.13 -0.04 1.64 1.68 3i6pA1 LEU 82 HG 0.18 0.01 -0.03 -0.04 1.64 1.75 3i6pA1 LEU 82 HD13 0.16 -0.01 -0.04 -0.04 0.93 0.99 3i6pA1 LEU 82 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.90 3i6pA1 GLU 83 H 0.10 0.37 -0.31 -0.55 8.60 8.20 3i6pA1 GLU 83 HA 0.09 0.01 0.31 -0.75 4.29 3.95 3i6pA1 GLU 83 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 3i6pA1 GLU 83 HB3 0.04 0.10 0.05 -0.04 1.99 2.14 3i6pA1 GLU 83 HG2 0.03 0.03 -0.07 -0.04 2.34 2.29 3i6pA1 GLU 83 HG3 0.04 -0.11 0.10 -0.04 2.34 2.32 3i6pA1 GLU 84 H 0.04 0.29 -0.37 -0.55 8.60 8.01 3i6pA1 GLU 84 HA -0.00 0.08 0.42 -0.75 4.29 4.02 3i6pA1 GLU 84 HB2 -0.01 0.10 0.04 -0.04 2.09 2.17 3i6pA1 GLU 84 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.96 3i6pA1 GLU 84 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 3i6pA1 GLU 84 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 3i6pA1 VAL 85 H -0.06 0.23 -0.20 -0.55 8.24 7.65 3i6pA1 VAL 85 HA -0.22 0.15 0.78 -0.75 4.13 4.10 3i6pA1 VAL 85 HB -0.44 0.02 0.08 -0.04 2.12 1.73 3i6pA1 VAL 85 HG13 -0.86 -0.02 -0.08 -0.04 0.97 -0.03 3i6pA1 VAL 85 HG23 -0.14 -0.01 -0.09 -0.04 0.95 0.66 3i6pA1 PHE 86 H 0.03 0.51 0.12 -0.55 8.34 8.45 3i6pA1 PHE 86 HA 0.01 0.22 0.88 -0.75 4.62 4.97 3i6pA1 PHE 86 HB2 0.02 -0.02 -0.09 -0.04 3.15 3.02 3i6pA1 PHE 86 HB3 0.01 -0.00 -0.10 -0.04 3.06 2.92 3i6pA1 PHE 86 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 3i6pA1 PHE 86 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 3i6pA1 PHE 86 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.19 3i6pA1 PRO 87 HA 0.06 0.14 0.47 -0.51 4.44 4.60 3i6pA1 PRO 87 HB2 0.05 -0.03 0.20 -0.04 2.28 2.46 3i6pA1 PRO 87 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 3i6pA1 PRO 87 HG2 0.08 -0.04 -0.11 -0.04 2.03 1.92 3i6pA1 PRO 87 HG3 0.07 0.07 -0.03 -0.04 2.03 2.09 3i6pA1 PRO 87 HD2 0.25 0.05 0.08 -0.04 3.68 4.02 3i6pA1 PRO 87 HD3 0.12 0.19 0.12 -0.04 3.65 4.03 3i6pA1 ILE 88 H 0.09 0.51 0.07 -0.55 8.25 8.37 3i6pA1 ILE 88 HA 0.04 0.16 0.74 -0.75 4.18 4.37 3i6pA1 ILE 88 HB 0.04 0.00 -0.06 -0.04 1.89 1.83 3i6pA1 ILE 88 HG12 0.12 0.13 -0.23 -0.04 1.49 1.48 3i6pA1 ILE 88 HG13 0.06 0.03 -0.31 -0.04 1.21 0.96 3i6pA1 ILE 88 HG23 0.06 -0.03 -0.35 -0.04 0.93 0.57 3i6pA1 ILE 88 HD13 0.07 -0.03 -0.22 -0.04 0.88 0.67 3i6pA1 GLY 89 H 0.04 0.09 0.08 -0.55 8.43 8.10 3i6pA1 GLY 89 HA2 0.02 0.05 0.46 -0.51 4.01 4.03 3i6pA1 GLY 89 HA3 0.03 0.05 0.29 -0.51 4.01 3.86 3i6pA1 LEU 90 H 0.01 0.09 0.05 -0.55 8.37 7.98 3i6pA1 LEU 90 HA 0.01 0.26 0.44 -0.75 4.35 4.31 3i6pA1 LEU 90 HB2 0.01 -0.01 0.08 -0.04 1.64 1.67 3i6pA1 LEU 90 HB3 0.01 0.03 0.04 -0.04 1.64 1.67 3i6pA1 LEU 90 HG 0.01 0.09 -0.14 -0.04 1.64 1.55 3i6pA1 LEU 90 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3i6pA1 LEU 90 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83