============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 16 1.000 2.984 43.205 16.991 -99.200 -91.000 PHE 23 1.000 7.907 48.681 3.443 -99.200 -91.000 HIS 51 0.900 9.390 54.287 19.688 -99.200 -91.000 PHE 66 1.000 19.255 54.701 4.169 -99.200 -91.000 PHE 91 1.000 6.047 52.202 15.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5pA1 GLY 1 HA2 -0.32 -0.02 0.16 -0.51 4.01 3.32 1l5pA1 GLY 1 HA3 -0.54 -0.09 0.19 -0.51 4.01 3.06 1l5pA1 THR 2 H -0.14 0.14 0.19 -0.55 8.28 7.93 1l5pA1 THR 2 HA -0.10 0.16 0.89 -0.75 4.39 4.58 1l5pA1 THR 2 HB -0.00 0.21 -0.01 -0.04 4.32 4.48 1l5pA1 THR 2 HG23 -0.11 -0.01 -0.26 -0.04 1.22 0.79 1l5pA1 ILE 3 H 0.19 0.67 0.34 -0.55 8.25 8.90 1l5pA1 ILE 3 HA 0.18 0.16 0.93 -0.75 4.18 4.70 1l5pA1 ILE 3 HB 0.36 0.14 0.02 -0.04 1.89 2.37 1l5pA1 ILE 3 HG12 0.22 -0.06 -0.18 -0.04 1.49 1.43 1l5pA1 ILE 3 HG13 0.21 0.02 -0.03 -0.04 1.21 1.37 1l5pA1 ILE 3 HG23 0.37 -0.01 -0.23 -0.04 0.93 1.02 1l5pA1 ILE 3 HD13 0.20 -0.01 -0.34 -0.04 0.88 0.68 1l5pA1 THR 4 H 0.12 0.70 0.31 -0.55 8.28 8.87 1l5pA1 THR 4 HA 0.08 0.17 0.93 -0.75 4.39 4.82 1l5pA1 THR 4 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 1l5pA1 THR 4 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.97 1l5pA1 ALA 5 H 0.08 0.73 0.36 -0.55 8.40 9.02 1l5pA1 ALA 5 HA 0.15 0.19 0.90 -0.75 4.34 4.83 1l5pA1 ALA 5 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 1l5pA1 VAL 6 H 0.08 0.43 0.34 -0.55 8.24 8.55 1l5pA1 VAL 6 HA 0.03 0.38 1.04 -0.75 4.13 4.83 1l5pA1 VAL 6 HB 0.05 -0.10 0.17 -0.04 2.12 2.20 1l5pA1 VAL 6 HG13 0.02 -0.02 -0.35 -0.04 0.97 0.58 1l5pA1 VAL 6 HG23 0.04 0.02 -0.29 -0.04 0.95 0.67 1l5pA1 LYS 7 H 0.02 0.66 0.18 -0.55 8.42 8.72 1l5pA1 LYS 7 HA 0.02 0.01 0.99 -0.75 4.32 4.58 1l5pA1 LYS 7 HB2 0.02 0.03 0.04 -0.04 1.87 1.91 1l5pA1 LYS 7 HB3 0.01 0.06 -0.00 -0.04 1.79 1.82 1l5pA1 LYS 7 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 1l5pA1 LYS 7 HG3 0.02 -0.08 0.02 -0.04 1.46 1.38 1l5pA1 LYS 7 HD2 -0.00 -0.00 0.10 -0.04 1.69 1.74 1l5pA1 LYS 7 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1l5pA1 LYS 7 HE2 0.00 -0.10 0.07 -0.04 2.99 2.93 1l5pA1 LYS 7 HE3 -0.00 0.38 0.17 -0.04 2.99 3.50 1l5pA1 GLY 8 H 0.01 0.14 0.15 -0.55 8.43 8.19 1l5pA1 GLY 8 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1l5pA1 GLY 8 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 1l5pA1 GLY 9 H 0.01 0.05 -0.23 -0.55 8.43 7.72 1l5pA1 GLY 9 HA2 0.01 -0.02 0.21 -0.51 4.01 3.70 1l5pA1 GLY 9 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1l5pA1 VAL 10 H 0.01 0.51 -0.79 -0.55 8.24 7.43 1l5pA1 VAL 10 HA 0.01 0.13 1.04 -0.75 4.13 4.56 1l5pA1 VAL 10 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1l5pA1 VAL 10 HG13 0.01 0.08 -0.01 -0.04 0.97 1.01 1l5pA1 VAL 10 HG23 0.01 0.10 0.00 -0.04 0.95 1.02 1l5pA1 LYS 11 H 0.01 0.15 0.16 -0.55 8.42 8.18 1l5pA1 LYS 11 HA 0.02 0.14 0.67 -0.75 4.32 4.41 1l5pA1 LYS 11 HB2 0.01 0.00 0.10 -0.04 1.87 1.95 1l5pA1 LYS 11 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.72 1l5pA1 LYS 11 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.31 1l5pA1 LYS 11 HG3 0.02 0.02 -0.09 -0.04 1.46 1.38 1l5pA1 LYS 11 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1l5pA1 LYS 11 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 1l5pA1 LYS 11 HE2 0.01 -0.02 -0.15 -0.04 2.99 2.79 1l5pA1 LYS 11 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1l5pA1 LYS 12 H 0.03 0.61 0.31 -0.55 8.42 8.82 1l5pA1 LYS 12 HA 0.02 0.11 0.84 -0.75 4.32 4.53 1l5pA1 LYS 12 HB2 0.02 -0.06 0.13 -0.04 1.87 1.93 1l5pA1 LYS 12 HB3 0.02 0.04 0.01 -0.04 1.79 1.81 1l5pA1 LYS 12 HG2 0.01 0.16 -0.45 -0.04 1.46 1.15 1l5pA1 LYS 12 HG3 0.02 0.02 -0.24 -0.04 1.46 1.22 1l5pA1 LYS 12 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 1l5pA1 LYS 12 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1l5pA1 LYS 12 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1l5pA1 LYS 12 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 1l5pA1 GLN 13 H 0.02 0.15 0.12 -0.55 8.47 8.21 1l5pA1 GLN 13 HA 0.05 0.15 0.80 -0.75 4.36 4.60 1l5pA1 GLN 13 HB2 0.02 -0.03 0.02 -0.04 2.15 2.13 1l5pA1 GLN 13 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 1l5pA1 GLN 13 HG2 0.01 -0.04 -0.30 -0.04 2.40 2.03 1l5pA1 GLN 13 HG3 0.03 0.11 -0.12 -0.04 2.39 2.36 1l5pA1 GLN 13 HE21 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1l5pA1 GLN 13 HE22 -0.02 0.01 -0.15 -0.04 7.69 7.49 1l5pA1 LEU 14 H 0.07 0.79 0.45 -0.55 8.37 9.13 1l5pA1 LEU 14 HA 0.02 0.15 0.94 -0.75 4.35 4.71 1l5pA1 LEU 14 HB2 0.08 -0.08 -0.06 -0.04 1.64 1.54 1l5pA1 LEU 14 HB3 0.04 0.06 0.04 -0.04 1.64 1.73 1l5pA1 LEU 14 HG 0.06 0.04 -0.03 -0.04 1.64 1.67 1l5pA1 LEU 14 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1l5pA1 LEU 14 HD23 0.02 0.01 -0.53 -0.04 0.89 0.35 1l5pA1 LYS 15 H 0.01 0.15 0.18 -0.55 8.42 8.20 1l5pA1 LYS 15 HA -0.10 0.20 0.96 -0.75 4.32 4.62 1l5pA1 LYS 15 HB2 -0.05 -0.02 -0.04 -0.04 1.87 1.72 1l5pA1 LYS 15 HB3 -0.10 0.09 0.10 -0.04 1.79 1.83 1l5pA1 LYS 15 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1l5pA1 LYS 15 HG3 -0.02 -0.01 0.10 -0.04 1.46 1.49 1l5pA1 LYS 15 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 1l5pA1 LYS 15 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1l5pA1 LYS 15 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1l5pA1 LYS 15 HE3 -0.06 0.03 -0.04 -0.04 2.99 2.89 1l5pA1 PHE 16 H -0.49 0.93 0.29 -0.55 8.34 8.52 1l5pA1 PHE 16 HA -0.00 0.13 0.85 -0.75 4.62 4.85 1l5pA1 PHE 16 HB2 0.00 -0.04 -0.10 -0.04 3.15 2.97 1l5pA1 PHE 16 HB3 0.01 -0.02 -0.31 -0.04 3.06 2.70 1l5pA1 PHE 16 HD2 0.02 -0.01 -0.72 -0.04 7.28 6.52 1l5pA1 PHE 16 HE2 0.03 -0.06 -0.48 -0.04 7.38 6.83 1l5pA1 PHE 16 HZ 0.03 0.00 -0.28 -0.04 7.32 7.03 1l5pA1 GLU 17 H 0.21 0.13 0.09 -0.55 8.60 8.49 1l5pA1 GLU 17 HA 0.08 0.18 0.83 -0.75 4.29 4.62 1l5pA1 GLU 17 HB2 0.07 -0.05 0.07 -0.04 2.09 2.14 1l5pA1 GLU 17 HB3 0.07 0.11 -0.05 -0.04 1.99 2.08 1l5pA1 GLU 17 HG2 0.01 0.07 -0.03 -0.04 2.34 2.36 1l5pA1 GLU 17 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 1l5pA1 ASP 18 H 0.14 0.13 0.11 -0.55 8.40 8.23 1l5pA1 ASP 18 HA 0.17 0.04 0.37 -0.75 4.63 4.46 1l5pA1 ASP 18 HB2 0.07 0.00 0.14 -0.04 2.71 2.89 1l5pA1 ASP 18 HB3 0.06 0.04 -0.03 -0.04 2.70 2.73 1l5pA1 ASP 19 H 0.02 0.57 0.34 -0.55 8.40 8.79 1l5pA1 ASP 19 HA -0.01 -0.03 0.29 -0.75 4.63 4.13 1l5pA1 ASP 19 HB2 0.02 0.24 0.16 -0.04 2.71 3.09 1l5pA1 ASP 19 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 1l5pA1 GLN 20 H 0.02 0.35 -0.10 -0.55 8.47 8.20 1l5pA1 GLN 20 HA 0.01 0.08 0.70 -0.75 4.36 4.40 1l5pA1 GLN 20 HB2 0.08 0.32 0.15 -0.04 2.15 2.66 1l5pA1 GLN 20 HB3 0.03 -0.05 -0.04 -0.04 2.02 1.92 1l5pA1 GLN 20 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 1l5pA1 GLN 20 HG3 0.06 0.10 -0.03 -0.04 2.39 2.48 1l5pA1 GLN 20 HE21 0.02 0.05 -0.05 -0.04 6.97 6.95 1l5pA1 GLN 20 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1l5pA1 THR 21 H 0.01 0.10 0.21 -0.55 8.28 8.05 1l5pA1 THR 21 HA -0.06 0.34 0.96 -0.75 4.39 4.87 1l5pA1 THR 21 HB -0.00 0.08 0.17 -0.04 4.32 4.53 1l5pA1 THR 21 HG23 -0.01 0.05 0.00 -0.04 1.22 1.23 1l5pA1 LEU 22 H -0.12 0.65 0.31 -0.55 8.37 8.67 1l5pA1 LEU 22 HA -0.15 0.08 0.32 -0.75 4.35 3.84 1l5pA1 LEU 22 HB2 -0.36 0.06 0.10 -0.04 1.64 1.41 1l5pA1 LEU 22 HB3 -0.22 0.08 0.17 -0.04 1.64 1.63 1l5pA1 LEU 22 HG -0.29 -0.06 -0.17 -0.04 1.64 1.07 1l5pA1 LEU 22 HD13 -0.42 0.01 -0.09 -0.04 0.93 0.39 1l5pA1 LEU 22 HD23 -0.98 -0.00 -0.14 -0.04 0.89 -0.27 1l5pA1 PHE 23 H 0.08 0.26 -0.46 -0.55 8.34 7.67 1l5pA1 PHE 23 HA -0.09 0.08 0.24 -0.75 4.62 4.10 1l5pA1 PHE 23 HB2 -0.08 -0.15 -0.27 -0.04 3.15 2.60 1l5pA1 PHE 23 HB3 -0.07 0.05 -0.06 -0.04 3.06 2.94 1l5pA1 PHE 23 HD2 -0.06 0.05 -0.15 -0.04 7.28 7.08 1l5pA1 PHE 23 HE2 -0.04 0.13 -0.16 -0.04 7.38 7.27 1l5pA1 PHE 23 HZ -0.04 0.03 -0.02 -0.04 7.32 7.25 1l5pA1 THR 24 H 0.11 0.09 -0.25 -0.55 8.28 7.69 1l5pA1 THR 24 HA -0.08 0.05 0.35 -0.75 4.39 3.94 1l5pA1 THR 24 HB 0.02 0.11 0.16 -0.04 4.32 4.56 1l5pA1 THR 24 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 1l5pA1 VAL 25 H -0.03 0.48 -0.18 -0.55 8.24 7.95 1l5pA1 VAL 25 HA -0.01 0.07 0.32 -0.75 4.13 3.75 1l5pA1 VAL 25 HB -0.04 0.01 0.05 -0.04 2.12 2.11 1l5pA1 VAL 25 HG13 0.04 0.01 -0.26 -0.04 0.97 0.72 1l5pA1 VAL 25 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1l5pA1 LEU 26 H -0.11 0.78 -0.14 -0.55 8.37 8.35 1l5pA1 LEU 26 HA -0.07 0.05 0.36 -0.75 4.35 3.94 1l5pA1 LEU 26 HB2 -0.15 -0.01 0.08 -0.04 1.64 1.52 1l5pA1 LEU 26 HB3 -0.10 -0.07 -0.15 -0.04 1.64 1.27 1l5pA1 LEU 26 HG -0.13 0.15 -0.04 -0.04 1.64 1.58 1l5pA1 LEU 26 HD13 -0.09 -0.03 -0.18 -0.04 0.93 0.59 1l5pA1 LEU 26 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 1l5pA1 THR 27 H -0.34 0.77 -0.02 -0.55 8.28 8.13 1l5pA1 THR 27 HA -0.21 0.34 0.60 -0.75 4.39 4.36 1l5pA1 THR 27 HB -0.34 -0.11 0.01 -0.04 4.32 3.84 1l5pA1 THR 27 HG23 -0.93 -0.02 -0.27 -0.04 1.22 -0.04 1l5pA1 GLU 28 H -0.14 0.65 -0.14 -0.55 8.60 8.42 1l5pA1 GLU 28 HA -0.07 0.03 0.49 -0.75 4.29 3.98 1l5pA1 GLU 28 HB2 -0.06 0.32 0.15 -0.04 2.09 2.46 1l5pA1 GLU 28 HB3 -0.04 -0.02 0.08 -0.04 1.99 1.97 1l5pA1 GLU 28 HG2 -0.03 -0.02 0.07 -0.04 2.34 2.31 1l5pA1 GLU 28 HG3 -0.06 -0.07 0.02 -0.04 2.34 2.18 1l5pA1 ALA 29 H -0.08 0.21 -0.74 -0.55 8.40 7.25 1l5pA1 ALA 29 HA -0.03 0.17 0.85 -0.75 4.34 4.58 1l5pA1 ALA 29 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 1l5pA1 GLY 30 H -0.06 0.39 -0.15 -0.55 8.43 8.06 1l5pA1 GLY 30 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 1l5pA1 GLY 30 HA3 -0.03 0.08 0.41 -0.51 4.01 3.97 1l5pA1 LEU 31 H -0.05 0.28 -0.31 -0.55 8.37 7.74 1l5pA1 LEU 31 HA -0.02 0.10 0.51 -0.75 4.35 4.19 1l5pA1 LEU 31 HB2 -0.04 0.04 0.03 -0.04 1.64 1.63 1l5pA1 LEU 31 HB3 -0.01 -0.09 -0.02 -0.04 1.64 1.47 1l5pA1 LEU 31 HG -0.02 0.13 -0.12 -0.04 1.64 1.59 1l5pA1 LEU 31 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1l5pA1 LEU 31 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 1l5pA1 MET 32 H -0.09 0.29 -0.22 -0.55 8.47 7.91 1l5pA1 MET 32 HA -0.04 0.17 0.71 -0.75 4.52 4.60 1l5pA1 MET 32 HB2 -0.06 0.04 -0.30 -0.04 2.15 1.79 1l5pA1 MET 32 HB3 -0.16 -0.11 -0.24 -0.04 2.03 1.47 1l5pA1 MET 32 HG2 -0.05 0.10 -0.22 -0.04 2.63 2.43 1l5pA1 MET 32 HG3 -0.01 0.11 0.00 -0.04 2.56 2.62 1l5pA1 MET 32 HE3 0.01 0.03 -0.25 -0.04 2.10 1.85 1l5pA1 SER 33 H -0.03 0.19 0.08 -0.55 8.46 8.16 1l5pA1 SER 33 HA -0.06 0.16 0.70 -0.75 4.49 4.53 1l5pA1 SER 33 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 1l5pA1 SER 33 HB3 -0.02 0.08 0.09 -0.04 3.93 4.05 1l5pA1 ALA 34 H -0.04 0.22 0.16 -0.55 8.40 8.19 1l5pA1 ALA 34 HA 0.20 0.09 0.69 -0.75 4.34 4.57 1l5pA1 ALA 34 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1l5pA1 ASP 35 H 0.02 0.04 -0.21 -0.55 8.40 7.70 1l5pA1 ASP 35 HA 0.02 0.07 0.49 -0.75 4.63 4.46 1l5pA1 ASP 35 HB2 0.01 -0.03 0.10 -0.04 2.71 2.74 1l5pA1 ASP 35 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 1l5pA1 ASP 36 H 0.01 0.16 0.19 -0.55 8.40 8.22 1l5pA1 ASP 36 HA 0.01 0.03 0.33 -0.75 4.63 4.25 1l5pA1 ASP 36 HB2 0.01 -0.05 -0.50 -0.04 2.71 2.14 1l5pA1 ASP 36 HB3 0.00 0.05 0.16 -0.04 2.70 2.87 1l5pA1 THR 37 H 0.03 0.27 -0.42 -0.55 8.28 7.61 1l5pA1 THR 37 HA -0.03 0.20 0.84 -0.75 4.39 4.65 1l5pA1 THR 37 HB -0.02 -0.23 0.07 -0.04 4.32 4.10 1l5pA1 THR 37 HG23 0.10 0.09 -0.44 -0.04 1.22 0.93 1l5pA1 CYS 38 H -0.12 -0.02 0.14 -0.55 8.50 7.94 1l5pA1 CYS 38 HA -0.05 0.28 0.42 -0.75 4.58 4.48 1l5pA1 CYS 38 HB2 -0.08 0.22 0.11 -0.04 2.97 3.18 1l5pA1 CYS 38 HB3 -0.10 0.08 0.07 -0.04 2.97 2.99 1l5pA1 GLN 39 H -0.06 0.02 -0.91 -0.55 8.47 6.98 1l5pA1 GLN 39 HA 0.11 0.04 0.23 -0.75 4.36 3.98 1l5pA1 GLN 39 HB2 -0.02 0.19 0.09 -0.04 2.15 2.38 1l5pA1 GLN 39 HB3 0.07 0.01 0.14 -0.04 2.02 2.20 1l5pA1 GLN 39 HG2 0.06 0.03 -0.01 -0.04 2.40 2.44 1l5pA1 GLN 39 HG3 0.01 0.06 -0.28 -0.04 2.39 2.14 1l5pA1 GLN 39 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 1l5pA1 GLN 39 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 1l5pA1 GLY 40 H -0.78 -0.10 -0.13 -0.55 8.43 6.87 1l5pA1 GLY 40 HA2 -0.81 -0.18 0.28 -0.51 4.01 2.79 1l5pA1 GLY 40 HA3 -0.50 0.19 0.46 -0.51 4.01 3.64 1l5pA1 ASN 41 H -0.25 -0.14 -0.24 -0.55 8.53 7.36 1l5pA1 ASN 41 HA -0.10 0.31 0.72 -0.75 4.76 4.94 1l5pA1 ASN 41 HB2 -0.08 0.25 -0.06 -0.04 2.88 2.94 1l5pA1 ASN 41 HB3 -0.10 -0.19 0.01 -0.04 2.79 2.47 1l5pA1 ASN 41 HD21 -0.02 0.03 -0.01 -0.04 7.03 7.00 1l5pA1 ASN 41 HD22 -0.04 -0.05 -0.02 -0.04 7.74 7.59 1l5pA1 LYS 42 H -0.22 -0.10 -0.21 -0.55 8.42 7.34 1l5pA1 LYS 42 HA -0.19 -0.14 0.23 -0.75 4.32 3.46 1l5pA1 LYS 42 HB2 0.01 0.18 0.12 -0.04 1.87 2.13 1l5pA1 LYS 42 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1l5pA1 LYS 42 HG2 -0.10 -0.10 -0.37 -0.04 1.46 0.85 1l5pA1 LYS 42 HG3 -0.07 0.08 -0.73 -0.04 1.46 0.71 1l5pA1 LYS 42 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 1l5pA1 LYS 42 HD3 -0.03 -0.07 -0.10 -0.04 1.68 1.45 1l5pA1 LYS 42 HE2 -0.05 0.13 -0.07 -0.04 2.99 2.96 1l5pA1 LYS 42 HE3 -0.03 0.04 -0.10 -0.04 2.99 2.86 1l5pA1 ALA 43 H -0.19 -0.33 -0.12 -0.55 8.40 7.22 1l5pA1 ALA 43 HA 0.17 0.32 0.86 -0.75 4.34 4.94 1l5pA1 ALA 43 HB3 0.00 0.04 -0.07 -0.04 1.41 1.34 1l5pA1 CYS 44 H -0.26 -0.32 0.15 -0.55 8.50 7.53 1l5pA1 CYS 44 HA -0.10 0.38 0.84 -0.75 4.58 4.95 1l5pA1 CYS 44 HB2 -0.08 0.27 0.12 -0.04 2.97 3.24 1l5pA1 CYS 44 HB3 -0.11 -0.04 0.10 -0.04 2.97 2.88 1l5pA1 GLY 45 H -0.57 -0.19 0.04 -0.55 8.43 7.15 1l5pA1 GLY 45 HA2 -0.56 -0.06 0.23 -0.51 4.01 3.11 1l5pA1 GLY 45 HA3 -0.61 0.28 0.39 -0.51 4.01 3.56 1l5pA1 LYS 46 H -0.18 -0.18 -0.07 -0.55 8.42 7.43 1l5pA1 LYS 46 HA -0.04 0.37 0.88 -0.75 4.32 4.77 1l5pA1 LYS 46 HB2 -0.03 -0.12 -0.01 -0.04 1.87 1.67 1l5pA1 LYS 46 HB3 -0.01 0.12 0.07 -0.04 1.79 1.93 1l5pA1 LYS 46 HG2 -0.07 0.11 -0.38 -0.04 1.46 1.08 1l5pA1 LYS 46 HG3 -0.06 -0.12 -0.02 -0.04 1.46 1.22 1l5pA1 LYS 46 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1l5pA1 LYS 46 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.65 1l5pA1 LYS 46 HE2 -0.02 0.09 0.00 -0.04 2.99 3.03 1l5pA1 LYS 46 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1l5pA1 CYS 47 H -0.09 -0.16 -0.02 -0.55 8.50 7.68 1l5pA1 CYS 47 HA 0.09 0.31 0.49 -0.75 4.58 4.71 1l5pA1 CYS 47 HB2 0.24 0.04 0.19 -0.04 2.97 3.40 1l5pA1 CYS 47 HB3 0.12 0.00 0.10 -0.04 2.97 3.15 1l5pA1 ILE 48 H -0.00 0.39 -0.73 -0.55 8.25 7.36 1l5pA1 ILE 48 HA 0.01 0.12 0.48 -0.75 4.18 4.03 1l5pA1 ILE 48 HB 0.01 0.05 0.09 -0.04 1.89 2.00 1l5pA1 ILE 48 HG12 -0.01 -0.05 -0.16 -0.04 1.49 1.22 1l5pA1 ILE 48 HG13 0.02 0.08 -0.00 -0.04 1.21 1.26 1l5pA1 ILE 48 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.77 1l5pA1 ILE 48 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 1l5pA1 CYS 49 H 0.04 0.48 0.44 -0.55 8.50 8.91 1l5pA1 CYS 49 HA 0.05 0.22 0.72 -0.75 4.58 4.82 1l5pA1 CYS 49 HB2 0.08 -0.01 -0.01 -0.04 2.97 2.98 1l5pA1 CYS 49 HB3 0.01 0.03 -0.21 -0.04 2.97 2.76 1l5pA1 LYS 50 H 0.14 0.52 0.30 -0.55 8.42 8.82 1l5pA1 LYS 50 HA 0.13 0.35 1.12 -0.75 4.32 5.16 1l5pA1 LYS 50 HB2 0.08 0.03 0.15 -0.04 1.87 2.08 1l5pA1 LYS 50 HB3 0.06 0.01 -0.10 -0.04 1.79 1.72 1l5pA1 LYS 50 HG2 0.04 -0.06 -0.15 -0.04 1.46 1.26 1l5pA1 LYS 50 HG3 0.06 0.09 -0.26 -0.04 1.46 1.31 1l5pA1 LYS 50 HD2 0.04 0.00 -0.12 -0.04 1.69 1.57 1l5pA1 LYS 50 HD3 0.05 0.01 -0.21 -0.04 1.68 1.50 1l5pA1 LYS 50 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1l5pA1 LYS 50 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 1l5pA1 HIS 51 H 0.23 0.60 0.20 -0.55 8.41 8.90 1l5pA1 HIS 51 HA -0.07 0.08 0.76 -0.75 4.63 4.64 1l5pA1 HIS 51 HB2 0.23 -0.08 -0.00 -0.04 3.26 3.37 1l5pA1 HIS 51 HB3 0.06 0.08 0.15 -0.04 3.20 3.45 1l5pA1 HIS 51 HD2 -0.51 0.04 0.07 -0.04 6.97 6.53 1l5pA1 HIS 51 HE1 -0.03 -0.06 -0.05 -0.04 7.75 7.57 1l5pA1 VAL 52 H -0.08 0.53 0.40 -0.55 8.24 8.54 1l5pA1 VAL 52 HA -0.16 0.22 1.03 -0.75 4.13 4.47 1l5pA1 VAL 52 HB -0.06 -0.03 0.03 -0.04 2.12 2.03 1l5pA1 VAL 52 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 1l5pA1 VAL 52 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 1l5pA1 SER 53 H -0.13 0.38 0.32 -0.55 8.46 8.47 1l5pA1 SER 53 HA -0.14 0.15 0.61 -0.75 4.49 4.35 1l5pA1 SER 53 HB2 -0.06 -0.03 0.01 -0.04 3.95 3.83 1l5pA1 SER 53 HB3 -0.05 -0.02 0.13 -0.04 3.93 3.96 1l5pA1 GLY 54 H -0.01 0.10 0.10 -0.55 8.43 8.07 1l5pA1 GLY 54 HA2 0.03 0.04 0.30 -0.51 4.01 3.86 1l5pA1 GLY 54 HA3 0.02 0.12 0.52 -0.51 4.01 4.16 1l5pA1 LYS 55 H 0.04 0.21 0.10 -0.55 8.42 8.22 1l5pA1 LYS 55 HA 0.08 0.09 0.62 -0.75 4.32 4.36 1l5pA1 LYS 55 HB2 0.03 0.22 0.20 -0.04 1.87 2.28 1l5pA1 LYS 55 HB3 0.03 -0.06 -0.08 -0.04 1.79 1.64 1l5pA1 LYS 55 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 1l5pA1 LYS 55 HG3 0.03 -0.06 -0.06 -0.04 1.46 1.34 1l5pA1 LYS 55 HD2 0.03 0.12 0.07 -0.04 1.69 1.86 1l5pA1 LYS 55 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1l5pA1 LYS 55 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1l5pA1 LYS 55 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1l5pA1 VAL 56 H 0.07 0.30 0.09 -0.55 8.24 8.15 1l5pA1 VAL 56 HA -0.05 0.06 0.64 -0.75 4.13 4.03 1l5pA1 VAL 56 HB -0.38 0.03 -0.06 -0.04 2.12 1.66 1l5pA1 VAL 56 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 1l5pA1 VAL 56 HG23 -0.38 -0.00 -0.38 -0.04 0.95 0.15 1l5pA1 ALA 57 H -0.01 0.09 0.03 -0.55 8.40 7.96 1l5pA1 ALA 57 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1l5pA1 ALA 57 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1l5pA1 ALA 58 H 0.02 0.03 0.17 -0.55 8.40 8.07 1l5pA1 ALA 58 HA 0.04 0.08 0.40 -0.75 4.34 4.11 1l5pA1 ALA 58 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1l5pA1 ALA 59 H 0.04 0.12 0.15 -0.55 8.40 8.16 1l5pA1 ALA 59 HA 0.02 0.06 0.50 -0.75 4.34 4.17 1l5pA1 ALA 59 HB3 0.04 0.00 0.07 -0.04 1.41 1.47 1l5pA1 GLU 60 H 0.02 0.07 0.19 -0.55 8.60 8.33 1l5pA1 GLU 60 HA 0.01 0.21 0.57 -0.75 4.29 4.33 1l5pA1 GLU 60 HB2 0.01 -0.17 0.05 -0.04 2.09 1.94 1l5pA1 GLU 60 HB3 0.01 0.00 0.17 -0.04 1.99 2.13 1l5pA1 GLU 60 HG2 0.01 0.02 0.15 -0.04 2.34 2.48 1l5pA1 GLU 60 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 1l5pA1 ASP 61 H 0.00 0.20 0.16 -0.55 8.40 8.21 1l5pA1 ASP 61 HA -0.00 0.13 0.32 -0.75 4.63 4.33 1l5pA1 ASP 61 HB2 -0.01 -0.04 0.13 -0.04 2.71 2.74 1l5pA1 ASP 61 HB3 -0.02 0.07 -0.00 -0.04 2.70 2.71 1l5pA1 ASP 62 H 0.00 0.08 -0.12 -0.55 8.40 7.81 1l5pA1 ASP 62 HA -0.03 0.13 0.41 -0.75 4.63 4.38 1l5pA1 ASP 62 HB2 0.02 -0.07 0.09 -0.04 2.71 2.70 1l5pA1 ASP 62 HB3 0.05 0.10 -0.02 -0.04 2.70 2.78 1l5pA1 GLU 63 H 0.04 0.10 -0.28 -0.55 8.60 7.91 1l5pA1 GLU 63 HA 0.21 0.06 0.46 -0.75 4.29 4.26 1l5pA1 GLU 63 HB2 0.05 -0.03 0.09 -0.04 2.09 2.17 1l5pA1 GLU 63 HB3 0.05 0.11 0.10 -0.04 1.99 2.21 1l5pA1 GLU 63 HG2 0.08 0.08 -0.24 -0.04 2.34 2.22 1l5pA1 GLU 63 HG3 0.06 -0.11 0.03 -0.04 2.34 2.28 1l5pA1 LYS 64 H 0.03 0.56 -0.14 -0.55 8.42 8.32 1l5pA1 LYS 64 HA 0.04 0.03 0.27 -0.75 4.32 3.91 1l5pA1 LYS 64 HB2 -0.00 0.11 0.04 -0.04 1.87 1.98 1l5pA1 LYS 64 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.73 1l5pA1 LYS 64 HG2 0.03 -0.09 -0.10 -0.04 1.46 1.25 1l5pA1 LYS 64 HG3 0.01 0.09 -0.45 -0.04 1.46 1.08 1l5pA1 LYS 64 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 1l5pA1 LYS 64 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1l5pA1 LYS 64 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1l5pA1 LYS 64 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1l5pA1 GLU 65 H -0.05 0.30 -0.64 -0.55 8.60 7.66 1l5pA1 GLU 65 HA -0.10 0.03 0.39 -0.75 4.29 3.86 1l5pA1 GLU 65 HB2 -0.44 0.15 0.07 -0.04 2.09 1.83 1l5pA1 GLU 65 HB3 -0.33 -0.04 0.03 -0.04 1.99 1.61 1l5pA1 GLU 65 HG2 -0.09 0.05 0.05 -0.04 2.34 2.30 1l5pA1 GLU 65 HG3 -0.13 -0.04 0.13 -0.04 2.34 2.26 1l5pA1 PHE 66 H 0.06 0.45 -0.23 -0.55 8.34 8.07 1l5pA1 PHE 66 HA -0.00 0.13 0.59 -0.75 4.62 4.59 1l5pA1 PHE 66 HB2 -0.01 0.10 0.07 -0.04 3.15 3.27 1l5pA1 PHE 66 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 1l5pA1 PHE 66 HD2 -0.02 0.05 -0.03 -0.04 7.28 7.25 1l5pA1 PHE 66 HE2 -0.02 0.15 -0.17 -0.04 7.38 7.30 1l5pA1 PHE 66 HZ -0.02 0.14 -0.13 -0.04 7.32 7.27 1l5pA1 LEU 67 H 0.08 0.33 -0.43 -0.55 8.37 7.79 1l5pA1 LEU 67 HA 0.08 0.17 0.80 -0.75 4.35 4.65 1l5pA1 LEU 67 HB2 0.05 0.05 -0.05 -0.04 1.64 1.65 1l5pA1 LEU 67 HB3 0.05 0.08 -0.01 -0.04 1.64 1.72 1l5pA1 LEU 67 HG 0.11 0.10 -0.23 -0.04 1.64 1.58 1l5pA1 LEU 67 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.78 1l5pA1 LEU 67 HD23 0.07 -0.01 -0.46 -0.04 0.89 0.44 1l5pA1 GLU 68 H 0.02 0.24 -0.24 -0.55 8.60 8.08 1l5pA1 GLU 68 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1l5pA1 GLU 68 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.05 1l5pA1 GLU 68 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 1l5pA1 GLU 68 HG2 -0.01 0.10 0.10 -0.04 2.34 2.49 1l5pA1 GLU 68 HG3 -0.03 0.33 0.12 -0.04 2.34 2.73 1l5pA1 ASP 69 H 0.03 0.11 -0.28 -0.55 8.40 7.72 1l5pA1 ASP 69 HA 0.02 0.17 0.71 -0.75 4.63 4.78 1l5pA1 ASP 69 HB2 0.02 -0.02 0.14 -0.04 2.71 2.82 1l5pA1 ASP 69 HB3 0.02 -0.03 0.01 -0.04 2.70 2.65 1l5pA1 GLN 70 H 0.03 0.44 -0.61 -0.55 8.47 7.79 1l5pA1 GLN 70 HA 0.03 0.15 0.87 -0.75 4.36 4.66 1l5pA1 GLN 70 HB2 0.05 0.07 0.06 -0.04 2.15 2.28 1l5pA1 GLN 70 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 1l5pA1 GLN 70 HG2 0.05 -0.08 -0.24 -0.04 2.40 2.10 1l5pA1 GLN 70 HG3 0.06 0.01 -0.00 -0.04 2.39 2.42 1l5pA1 GLN 70 HE21 0.03 -0.04 0.01 -0.04 6.97 6.93 1l5pA1 GLN 70 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 1l5pA1 PRO 71 HA 0.02 0.07 0.46 -0.51 4.44 4.48 1l5pA1 PRO 71 HB2 0.03 -0.08 -0.01 -0.04 2.28 2.18 1l5pA1 PRO 71 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1l5pA1 PRO 71 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 1l5pA1 PRO 71 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1l5pA1 PRO 71 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 1l5pA1 PRO 71 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 1l5pA1 ALA 72 H 0.01 0.11 0.18 -0.55 8.40 8.16 1l5pA1 ALA 72 HA 0.02 0.15 0.37 -0.75 4.34 4.13 1l5pA1 ALA 72 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 1l5pA1 ASN 73 H 0.02 -0.02 -0.41 -0.55 8.53 7.57 1l5pA1 ASN 73 HA 0.04 0.25 0.87 -0.75 4.76 5.16 1l5pA1 ASN 73 HB2 0.02 0.08 0.18 -0.04 2.88 3.12 1l5pA1 ASN 73 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 1l5pA1 ASN 73 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.89 1l5pA1 ASN 73 HD22 -0.01 0.10 -0.08 -0.04 7.74 7.71 1l5pA1 ALA 74 H 0.05 0.67 -0.21 -0.55 8.40 8.37 1l5pA1 ALA 74 HA 0.07 0.19 0.69 -0.75 4.34 4.54 1l5pA1 ALA 74 HB3 0.05 -0.01 0.05 -0.04 1.41 1.45 1l5pA1 ARG 75 H 0.07 0.55 0.39 -0.55 8.46 8.92 1l5pA1 ARG 75 HA 0.06 0.13 0.57 -0.75 4.34 4.34 1l5pA1 ARG 75 HB2 0.11 -0.04 -0.18 -0.04 1.90 1.75 1l5pA1 ARG 75 HB3 0.06 -0.06 -0.08 -0.04 1.80 1.67 1l5pA1 ARG 75 HG2 0.14 0.14 -0.72 -0.04 1.67 1.18 1l5pA1 ARG 75 HG3 0.18 -0.03 -0.17 -0.04 1.67 1.61 1l5pA1 ARG 75 HD2 0.08 0.17 0.07 -0.04 3.22 3.50 1l5pA1 ARG 75 HD3 0.11 0.01 -0.07 -0.04 3.22 3.23 1l5pA1 LEU 76 H 0.02 0.18 0.03 -0.55 8.37 8.05 1l5pA1 LEU 76 HA -0.03 0.19 0.54 -0.75 4.35 4.30 1l5pA1 LEU 76 HB2 -0.02 0.02 0.13 -0.04 1.64 1.72 1l5pA1 LEU 76 HB3 -0.09 -0.20 -0.04 -0.04 1.64 1.27 1l5pA1 LEU 76 HG 0.03 0.15 -0.10 -0.04 1.64 1.68 1l5pA1 LEU 76 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.75 1l5pA1 LEU 76 HD23 -0.12 0.01 -0.19 -0.04 0.89 0.55 1l5pA1 ALA 77 H -0.01 0.79 0.16 -0.55 8.40 8.79 1l5pA1 ALA 77 HA -0.12 0.12 0.27 -0.75 4.34 3.85 1l5pA1 ALA 77 HB3 0.03 0.02 -0.07 -0.04 1.41 1.35 1l5pA1 CYS 78 H -0.08 0.06 -0.21 -0.55 8.50 7.72 1l5pA1 CYS 78 HA -0.00 0.03 0.53 -0.75 4.58 4.38 1l5pA1 CYS 78 HB2 -0.26 0.26 0.12 -0.04 2.97 3.05 1l5pA1 CYS 78 HB3 -0.60 -0.04 0.08 -0.04 2.97 2.37 1l5pA1 ALA 79 H -0.06 0.37 -0.49 -0.55 8.40 7.67 1l5pA1 ALA 79 HA -0.04 0.14 0.54 -0.75 4.34 4.22 1l5pA1 ALA 79 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1l5pA1 ILE 80 H -0.07 0.22 -0.35 -0.55 8.25 7.51 1l5pA1 ILE 80 HA -0.05 0.18 0.80 -0.75 4.18 4.34 1l5pA1 ILE 80 HB -0.16 -0.03 0.16 -0.04 1.89 1.82 1l5pA1 ILE 80 HG12 -0.03 0.10 -0.14 -0.04 1.49 1.38 1l5pA1 ILE 80 HG13 -0.05 -0.06 -0.23 -0.04 1.21 0.83 1l5pA1 ILE 80 HG23 -0.11 -0.00 -0.24 -0.04 0.93 0.55 1l5pA1 ILE 80 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.58 1l5pA1 THR 81 H -0.06 0.23 0.07 -0.55 8.28 7.98 1l5pA1 THR 81 HA -0.07 0.11 0.55 -0.75 4.39 4.23 1l5pA1 THR 81 HB -0.04 -0.04 0.10 -0.04 4.32 4.30 1l5pA1 THR 81 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.98 1l5pA1 LEU 82 H -0.16 0.86 0.26 -0.55 8.37 8.78 1l5pA1 LEU 82 HA -0.29 0.03 0.48 -0.75 4.35 3.81 1l5pA1 LEU 82 HB2 -0.44 0.08 -0.00 -0.04 1.64 1.24 1l5pA1 LEU 82 HB3 -1.50 0.01 -0.17 -0.04 1.64 -0.06 1l5pA1 LEU 82 HG -0.26 -0.03 -0.12 -0.04 1.64 1.18 1l5pA1 LEU 82 HD13 -0.27 -0.01 -0.26 -0.04 0.93 0.34 1l5pA1 LEU 82 HD23 -0.32 0.00 -0.15 -0.04 0.89 0.38 1l5pA1 SER 83 H -0.23 0.24 0.21 -0.55 8.46 8.13 1l5pA1 SER 83 HA 0.09 0.11 0.66 -0.75 4.49 4.60 1l5pA1 SER 83 HB2 0.04 -0.08 0.16 -0.04 3.95 4.03 1l5pA1 SER 83 HB3 0.00 0.11 -0.01 -0.04 3.93 3.99 1l5pA1 GLY 84 H 0.12 0.19 0.17 -0.55 8.43 8.36 1l5pA1 GLY 84 HA2 0.21 0.14 0.39 -0.51 4.01 4.24 1l5pA1 GLY 84 HA3 0.10 0.09 0.38 -0.51 4.01 4.07 1l5pA1 GLU 85 H 0.06 0.03 -0.28 -0.55 8.60 7.86 1l5pA1 GLU 85 HA 0.05 0.11 0.40 -0.75 4.29 4.10 1l5pA1 GLU 85 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 1l5pA1 GLU 85 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 1l5pA1 GLU 85 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 1l5pA1 GLU 85 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 1l5pA1 ASN 86 H 0.06 0.50 -0.34 -0.55 8.53 8.21 1l5pA1 ASN 86 HA 0.03 0.33 0.77 -0.75 4.76 5.13 1l5pA1 ASN 86 HB2 -0.23 0.00 0.04 -0.04 2.88 2.65 1l5pA1 ASN 86 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.80 1l5pA1 ASN 86 HD21 -0.03 -0.19 -0.02 -0.04 7.03 6.75 1l5pA1 ASN 86 HD22 -0.02 0.63 0.16 -0.04 7.74 8.47 1l5pA1 ASP 87 H 0.20 0.44 -0.19 -0.55 8.40 8.29 1l5pA1 ASP 87 HA 0.35 0.02 0.48 -0.75 4.63 4.73 1l5pA1 ASP 87 HB2 0.17 0.00 0.23 -0.04 2.71 3.08 1l5pA1 ASP 87 HB3 0.09 0.04 0.21 -0.04 2.70 3.00 1l5pA1 GLY 88 H 0.16 0.72 0.52 -0.55 8.43 9.28 1l5pA1 GLY 88 HA2 0.05 -0.04 0.36 -0.51 4.01 3.88 1l5pA1 GLY 88 HA3 0.05 0.13 0.84 -0.51 4.01 4.51 1l5pA1 ALA 89 H 0.10 0.55 0.07 -0.55 8.40 8.57 1l5pA1 ALA 89 HA -0.06 0.03 0.36 -0.75 4.34 3.91 1l5pA1 ALA 89 HB3 -0.13 -0.00 0.07 -0.04 1.41 1.31 1l5pA1 VAL 90 H -0.23 0.51 0.27 -0.55 8.24 8.24 1l5pA1 VAL 90 HA -0.04 0.24 1.14 -0.75 4.13 4.72 1l5pA1 VAL 90 HB -0.09 -0.11 0.09 -0.04 2.12 1.97 1l5pA1 VAL 90 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 1l5pA1 VAL 90 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.78 1l5pA1 PHE 91 H 0.17 0.85 0.42 -0.55 8.34 9.23 1l5pA1 PHE 91 HA 0.08 0.29 1.18 -0.75 4.62 5.41 1l5pA1 PHE 91 HB2 0.03 -0.04 0.01 -0.04 3.15 3.11 1l5pA1 PHE 91 HB3 0.04 -0.03 -0.07 -0.04 3.06 2.96 1l5pA1 PHE 91 HD2 0.04 0.04 -0.27 -0.04 7.28 7.05 1l5pA1 PHE 91 HE2 -0.12 0.01 -0.18 -0.04 7.38 7.05 1l5pA1 PHE 91 HZ -0.19 0.01 -0.15 -0.04 7.32 6.95 1l5pA1 GLU 92 H 0.16 0.71 0.40 -0.55 8.60 9.33 1l5pA1 GLU 92 HA 0.08 0.14 1.02 -0.75 4.29 4.77 1l5pA1 GLU 92 HB2 0.04 0.02 0.00 -0.04 2.09 2.11 1l5pA1 GLU 92 HB3 0.06 0.02 0.18 -0.04 1.99 2.21 1l5pA1 GLU 92 HG2 0.04 -0.05 -0.19 -0.04 2.34 2.10 1l5pA1 GLU 92 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 1l5pA1 LEU 93 H 0.05 0.62 0.19 -0.55 8.37 8.69 1l5pA1 LEU 93 HA 0.05 0.18 0.66 -0.75 4.35 4.48 1l5pA1 LEU 93 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 1l5pA1 LEU 93 HB3 0.02 0.09 0.09 -0.04 1.64 1.80 1l5pA1 LEU 93 HG 0.05 -0.10 -0.25 -0.04 1.64 1.30 1l5pA1 LEU 93 HD13 0.02 0.01 -0.18 -0.04 0.93 0.75 1l5pA1 LEU 93 HD23 -0.00 0.06 -0.14 -0.04 0.89 0.77