============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 1.525 9.376 29.395 -99.200 -91.000 PHE 28 1.000 -7.629 18.105 32.403 -99.200 -91.000 PHE 33 1.000 1.792 5.931 33.009 -99.200 -91.000 PHE 47 1.000 1.260 13.205 26.794 -99.200 -91.000 PHE 66 1.000 11.881 20.337 34.731 -99.200 -91.000 HIS 84 0.900 5.111 24.754 54.317 -99.200 -91.000 TYR 99 0.840 2.609 25.811 32.503 -99.200 -91.000 PHE 101 1.000 4.106 25.567 44.227 -99.200 -91.000 PHE 106 1.000 -5.998 15.905 45.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5zA1 SER 2 HA -0.02 -0.09 0.13 -0.75 4.49 3.75 1l5zA1 SER 2 HB2 -0.03 0.08 0.00 -0.04 3.95 3.96 1l5zA1 SER 2 HB3 -0.02 -0.20 0.14 -0.04 3.93 3.81 1l5zA1 ALA 3 H -0.02 -0.00 0.07 -0.55 8.40 7.89 1l5zA1 ALA 3 HA -0.02 -0.07 0.34 -0.75 4.34 3.84 1l5zA1 ALA 3 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 1l5zA1 ALA 4 H -0.02 -0.04 0.16 -0.55 8.40 7.95 1l5zA1 ALA 4 HA -0.08 0.15 0.53 -0.75 4.34 4.18 1l5zA1 ALA 4 HB3 -0.05 0.05 0.14 -0.04 1.41 1.51 1l5zA1 PRO 5 HA -0.06 0.07 0.40 -0.51 4.44 4.34 1l5zA1 PRO 5 HB2 -0.64 -0.07 -0.05 -0.04 2.28 1.47 1l5zA1 PRO 5 HB3 -0.14 0.02 0.06 -0.04 2.02 1.92 1l5zA1 PRO 5 HG2 -0.62 0.03 0.00 -0.04 2.03 1.40 1l5zA1 PRO 5 HG3 -0.23 0.05 0.09 -0.04 2.03 1.89 1l5zA1 PRO 5 HD2 -0.29 0.37 0.22 -0.04 3.68 3.94 1l5zA1 PRO 5 HD3 -0.18 0.13 0.28 -0.04 3.65 3.84 1l5zA1 SER 6 H 0.00 0.18 0.20 -0.55 8.46 8.30 1l5zA1 SER 6 HA 0.17 0.35 1.16 -0.75 4.49 5.41 1l5zA1 SER 6 HB2 -0.10 0.06 -0.00 -0.04 3.95 3.87 1l5zA1 SER 6 HB3 -0.18 -0.12 -0.09 -0.04 3.93 3.51 1l5zA1 VAL 7 H 0.26 0.55 0.34 -0.55 8.24 8.84 1l5zA1 VAL 7 HA 0.27 0.24 0.97 -0.75 4.13 4.86 1l5zA1 VAL 7 HB 0.08 -0.06 -0.06 -0.04 2.12 2.04 1l5zA1 VAL 7 HG13 0.03 -0.03 -0.36 -0.04 0.97 0.56 1l5zA1 VAL 7 HG23 -0.11 0.01 -0.35 -0.04 0.95 0.45 1l5zA1 PHE 8 H 0.43 0.75 0.37 -0.55 8.34 9.33 1l5zA1 PHE 8 HA 0.26 0.24 0.93 -0.75 4.62 5.30 1l5zA1 PHE 8 HB2 -0.05 0.07 0.14 -0.04 3.15 3.27 1l5zA1 PHE 8 HB3 -0.02 -0.08 -0.01 -0.04 3.06 2.91 1l5zA1 PHE 8 HD2 -0.03 -0.05 -0.20 -0.04 7.28 6.96 1l5zA1 PHE 8 HE2 0.00 0.04 -0.06 -0.04 7.38 7.32 1l5zA1 PHE 8 HZ 0.05 0.04 -0.02 -0.04 7.32 7.35 1l5zA1 LEU 9 H 0.16 0.72 0.31 -0.55 8.37 9.01 1l5zA1 LEU 9 HA 0.08 0.28 1.00 -0.75 4.35 4.95 1l5zA1 LEU 9 HB2 0.01 0.02 -0.14 -0.04 1.64 1.49 1l5zA1 LEU 9 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 1l5zA1 LEU 9 HG -0.02 -0.07 -0.34 -0.04 1.64 1.18 1l5zA1 LEU 9 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.72 1l5zA1 LEU 9 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.63 1l5zA1 ILE 10 H 0.06 0.72 0.40 -0.55 8.25 8.88 1l5zA1 ILE 10 HA 0.12 0.28 1.08 -0.75 4.18 4.90 1l5zA1 ILE 10 HB 0.05 -0.02 0.09 -0.04 1.89 1.96 1l5zA1 ILE 10 HG12 -0.02 -0.05 -0.23 -0.04 1.49 1.16 1l5zA1 ILE 10 HG13 0.15 0.08 -0.43 -0.04 1.21 0.96 1l5zA1 ILE 10 HG23 0.04 -0.04 -0.44 -0.04 0.93 0.45 1l5zA1 ILE 10 HD13 0.08 0.02 -0.28 -0.04 0.88 0.66 1l5zA1 ASP 11 H 0.04 0.72 0.22 -0.55 8.40 8.83 1l5zA1 ASP 11 HA 0.02 -0.00 0.60 -0.75 4.63 4.49 1l5zA1 ASP 11 HB2 -0.01 0.10 -0.28 -0.04 2.71 2.47 1l5zA1 ASP 11 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.65 1l5zA1 ASP 12 H 0.02 0.16 0.20 -0.55 8.40 8.23 1l5zA1 ASP 12 HA 0.02 0.23 0.60 -0.75 4.63 4.72 1l5zA1 ASP 12 HB2 0.01 0.07 0.25 -0.04 2.71 3.00 1l5zA1 ASP 12 HB3 0.01 -0.05 0.17 -0.04 2.70 2.79 1l5zA1 ASP 13 H 0.01 0.03 -0.15 -0.55 8.40 7.75 1l5zA1 ASP 13 HA 0.01 0.15 0.63 -0.75 4.63 4.67 1l5zA1 ASP 13 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 1l5zA1 ASP 13 HB3 0.02 -0.06 0.19 -0.04 2.70 2.81 1l5zA1 ARG 14 H 0.01 0.28 0.21 -0.55 8.46 8.40 1l5zA1 ARG 14 HA -0.01 0.14 0.27 -0.75 4.34 3.99 1l5zA1 ARG 14 HB2 -0.00 0.09 0.11 -0.04 1.90 2.06 1l5zA1 ARG 14 HB3 0.00 0.00 0.10 -0.04 1.80 1.86 1l5zA1 ARG 14 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.67 1l5zA1 ARG 14 HG3 -0.01 -0.01 -0.17 -0.04 1.67 1.44 1l5zA1 ARG 14 HD2 -0.02 -0.12 0.16 -0.04 3.22 3.20 1l5zA1 ARG 14 HD3 -0.03 0.06 -0.01 -0.04 3.22 3.20 1l5zA1 ASP 15 H 0.01 0.08 -0.16 -0.55 8.40 7.79 1l5zA1 ASP 15 HA 0.02 0.16 0.51 -0.75 4.63 4.57 1l5zA1 ASP 15 HB2 0.03 -0.05 0.04 -0.04 2.71 2.69 1l5zA1 ASP 15 HB3 0.03 0.06 -0.02 -0.04 2.70 2.74 1l5zA1 LEU 16 H 0.03 0.09 -0.17 -0.55 8.37 7.78 1l5zA1 LEU 16 HA 0.10 0.10 0.52 -0.75 4.35 4.31 1l5zA1 LEU 16 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 1l5zA1 LEU 16 HB3 0.04 0.01 0.01 -0.04 1.64 1.65 1l5zA1 LEU 16 HG 0.06 -0.05 0.03 -0.04 1.64 1.63 1l5zA1 LEU 16 HD13 0.06 0.00 0.03 -0.04 0.93 0.98 1l5zA1 LEU 16 HD23 0.16 0.02 -0.01 -0.04 0.89 1.01 1l5zA1 ARG 17 H -0.00 0.56 -0.16 -0.55 8.46 8.30 1l5zA1 ARG 17 HA -0.06 0.01 0.22 -0.75 4.34 3.75 1l5zA1 ARG 17 HB2 -0.01 0.11 -0.04 -0.04 1.90 1.91 1l5zA1 ARG 17 HB3 -0.02 0.07 0.04 -0.04 1.80 1.85 1l5zA1 ARG 17 HG2 -0.05 -0.03 -0.18 -0.04 1.67 1.36 1l5zA1 ARG 17 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.45 1l5zA1 ARG 17 HD2 -0.06 -0.00 -0.18 -0.04 3.22 2.94 1l5zA1 ARG 17 HD3 -0.05 -0.07 -0.27 -0.04 3.22 2.79 1l5zA1 LYS 18 H -0.01 0.47 -0.30 -0.55 8.42 8.03 1l5zA1 LYS 18 HA -0.02 0.04 0.34 -0.75 4.32 3.93 1l5zA1 LYS 18 HB2 -0.00 0.07 0.13 -0.04 1.87 2.02 1l5zA1 LYS 18 HB3 0.02 0.07 0.17 -0.04 1.79 2.00 1l5zA1 LYS 18 HG2 0.02 -0.01 -0.26 -0.04 1.46 1.17 1l5zA1 LYS 18 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1l5zA1 LYS 18 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1l5zA1 LYS 18 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1l5zA1 LYS 18 HE2 0.01 0.00 0.04 -0.04 2.99 3.01 1l5zA1 LYS 18 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1l5zA1 ALA 19 H 0.05 0.47 -0.12 -0.55 8.40 8.25 1l5zA1 ALA 19 HA 0.10 0.04 0.42 -0.75 4.34 4.14 1l5zA1 ALA 19 HB3 0.24 0.00 0.11 -0.04 1.41 1.72 1l5zA1 MET 20 H -0.12 0.61 -0.22 -0.55 8.47 8.19 1l5zA1 MET 20 HA -0.39 -0.01 0.37 -0.75 4.52 3.74 1l5zA1 MET 20 HB2 -0.25 0.11 0.04 -0.04 2.15 2.00 1l5zA1 MET 20 HB3 -0.35 -0.02 -0.09 -0.04 2.03 1.53 1l5zA1 MET 20 HG2 -1.98 -0.06 -0.07 -0.04 2.63 0.48 1l5zA1 MET 20 HG3 -0.68 0.12 -0.01 -0.04 2.56 1.96 1l5zA1 MET 20 HE3 -0.12 -0.01 -0.21 -0.04 2.10 1.72 1l5zA1 GLN 21 H -0.07 0.66 -0.11 -0.55 8.47 8.41 1l5zA1 GLN 21 HA -0.05 0.01 0.34 -0.75 4.36 3.91 1l5zA1 GLN 21 HB2 -0.05 -0.02 0.01 -0.04 2.15 2.05 1l5zA1 GLN 21 HB3 -0.03 0.06 0.13 -0.04 2.02 2.13 1l5zA1 GLN 21 HG2 -0.01 0.02 -0.29 -0.04 2.40 2.07 1l5zA1 GLN 21 HG3 -0.02 -0.04 -0.06 -0.04 2.39 2.23 1l5zA1 GLN 21 HE21 -0.07 -0.00 -0.03 -0.04 6.97 6.83 1l5zA1 GLN 21 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 1l5zA1 GLN 22 H 0.01 0.64 -0.12 -0.55 8.47 8.45 1l5zA1 GLN 22 HA 0.03 0.03 0.41 -0.75 4.36 4.07 1l5zA1 GLN 22 HB2 0.05 0.08 0.11 -0.04 2.15 2.35 1l5zA1 GLN 22 HB3 0.04 -0.03 0.01 -0.04 2.02 1.99 1l5zA1 GLN 22 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 1l5zA1 GLN 22 HG3 0.02 0.15 0.09 -0.04 2.39 2.60 1l5zA1 GLN 22 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1l5zA1 GLN 22 HE22 0.01 0.00 -0.03 -0.04 7.69 7.64 1l5zA1 THR 23 H 0.06 0.46 -0.22 -0.55 8.28 8.03 1l5zA1 THR 23 HA 0.09 -0.00 0.31 -0.75 4.39 4.03 1l5zA1 THR 23 HB 0.05 0.11 0.10 -0.04 4.32 4.54 1l5zA1 THR 23 HG23 0.14 -0.03 -0.08 -0.04 1.22 1.21 1l5zA1 LEU 24 H -0.00 0.51 -0.26 -0.55 8.37 8.08 1l5zA1 LEU 24 HA 0.08 0.03 0.33 -0.75 4.35 4.03 1l5zA1 LEU 24 HB2 -0.03 0.12 0.07 -0.04 1.64 1.76 1l5zA1 LEU 24 HB3 -0.11 -0.02 -0.14 -0.04 1.64 1.33 1l5zA1 LEU 24 HG -0.14 0.04 -0.06 -0.04 1.64 1.44 1l5zA1 LEU 24 HD13 -0.17 -0.03 -0.20 -0.04 0.93 0.49 1l5zA1 LEU 24 HD23 -0.51 -0.00 -0.15 -0.04 0.89 0.18 1l5zA1 GLU 25 H 0.06 0.61 -0.05 -0.55 8.60 8.67 1l5zA1 GLU 25 HA 0.12 0.34 0.49 -0.75 4.29 4.49 1l5zA1 GLU 25 HB2 0.04 0.00 0.19 -0.04 2.09 2.29 1l5zA1 GLU 25 HB3 0.05 -0.04 0.05 -0.04 1.99 2.00 1l5zA1 GLU 25 HG2 0.06 0.10 0.11 -0.04 2.34 2.57 1l5zA1 GLU 25 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 1l5zA1 LEU 26 H 0.07 0.70 -0.15 -0.55 8.37 8.44 1l5zA1 LEU 26 HA 0.04 0.02 0.44 -0.75 4.35 4.10 1l5zA1 LEU 26 HB2 0.06 0.11 0.08 -0.04 1.64 1.85 1l5zA1 LEU 26 HB3 0.05 -0.08 0.08 -0.04 1.64 1.65 1l5zA1 LEU 26 HG 0.04 0.06 0.06 -0.04 1.64 1.76 1l5zA1 LEU 26 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1l5zA1 LEU 26 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 1l5zA1 ALA 27 H 0.14 0.26 -0.79 -0.55 8.40 7.46 1l5zA1 ALA 27 HA 0.08 0.08 0.74 -0.75 4.34 4.49 1l5zA1 ALA 27 HB3 0.25 -0.02 0.11 -0.04 1.41 1.71 1l5zA1 GLY 28 H 0.07 0.51 -0.28 -0.55 8.43 8.18 1l5zA1 GLY 28 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.76 1l5zA1 GLY 28 HA3 -0.11 0.11 0.72 -0.51 4.01 4.22 1l5zA1 PHE 29 H 0.26 0.40 -0.06 -0.55 8.34 8.39 1l5zA1 PHE 29 HA 0.01 0.27 0.70 -0.75 4.62 4.84 1l5zA1 PHE 29 HB2 0.02 -0.13 -0.34 -0.04 3.15 2.66 1l5zA1 PHE 29 HB3 0.03 0.03 -0.30 -0.04 3.06 2.78 1l5zA1 PHE 29 HD2 0.02 0.11 -0.28 -0.04 7.28 7.09 1l5zA1 PHE 29 HE2 0.01 0.01 -0.13 -0.04 7.38 7.22 1l5zA1 PHE 29 HZ 0.01 -0.05 -0.37 -0.04 7.32 6.87 1l5zA1 THR 30 H 0.14 0.81 0.23 -0.55 8.28 8.92 1l5zA1 THR 30 HA 0.08 0.06 0.72 -0.75 4.39 4.50 1l5zA1 THR 30 HB 0.09 0.05 0.10 -0.04 4.32 4.52 1l5zA1 THR 30 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.13 1l5zA1 VAL 31 H 0.07 0.19 0.10 -0.55 8.24 8.04 1l5zA1 VAL 31 HA 0.13 0.29 1.09 -0.75 4.13 4.89 1l5zA1 VAL 31 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 1l5zA1 VAL 31 HG13 -0.01 -0.04 -0.31 -0.04 0.97 0.56 1l5zA1 VAL 31 HG23 0.06 0.03 -0.31 -0.04 0.95 0.69 1l5zA1 SER 32 H 0.11 0.78 0.37 -0.55 8.46 9.17 1l5zA1 SER 32 HA -0.22 0.12 0.85 -0.75 4.49 4.48 1l5zA1 SER 32 HB2 -0.34 -0.00 0.23 -0.04 3.95 3.79 1l5zA1 SER 32 HB3 -0.51 0.00 0.06 -0.04 3.93 3.44 1l5zA1 SER 33 H -0.41 0.18 0.11 -0.55 8.46 7.80 1l5zA1 SER 33 HA -0.15 0.33 1.18 -0.75 4.49 5.09 1l5zA1 SER 33 HB2 -0.10 -0.01 0.00 -0.04 3.95 3.80 1l5zA1 SER 33 HB3 -0.11 -0.02 -0.10 -0.04 3.93 3.66 1l5zA1 PHE 34 H 0.06 0.62 0.41 -0.55 8.34 8.87 1l5zA1 PHE 34 HA -0.08 0.16 0.91 -0.75 4.62 4.86 1l5zA1 PHE 34 HB2 -0.07 -0.00 -0.08 -0.04 3.15 2.96 1l5zA1 PHE 34 HB3 -0.07 -0.15 0.05 -0.04 3.06 2.85 1l5zA1 PHE 34 HD2 -0.15 0.01 -0.17 -0.04 7.28 6.93 1l5zA1 PHE 34 HE2 -0.69 0.06 -0.12 -0.04 7.38 6.58 1l5zA1 PHE 34 HZ -0.93 0.06 -0.09 -0.04 7.32 6.32 1l5zA1 ALA 35 H 0.08 0.16 0.18 -0.55 8.40 8.28 1l5zA1 ALA 35 HA 0.03 0.34 0.57 -0.75 4.34 4.53 1l5zA1 ALA 35 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1l5zA1 SER 36 H 0.10 0.09 0.01 -0.55 8.46 8.12 1l5zA1 SER 36 HA 0.02 0.31 0.98 -0.75 4.49 5.04 1l5zA1 SER 36 HB2 0.01 -0.00 0.09 -0.04 3.95 4.00 1l5zA1 SER 36 HB3 0.02 0.09 -0.11 -0.04 3.93 3.89 1l5zA1 ALA 37 H -0.00 0.28 0.11 -0.55 8.40 8.24 1l5zA1 ALA 37 HA -0.05 0.12 0.31 -0.75 4.34 3.97 1l5zA1 ALA 37 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1l5zA1 THR 38 H -0.03 0.07 -0.07 -0.55 8.28 7.70 1l5zA1 THR 38 HA -0.06 0.15 0.31 -0.75 4.39 4.04 1l5zA1 THR 38 HB -0.03 0.11 0.03 -0.04 4.32 4.38 1l5zA1 THR 38 HG23 -0.02 -0.00 0.04 -0.04 1.22 1.20 1l5zA1 GLU 39 H -0.05 -0.00 -0.39 -0.55 8.60 7.60 1l5zA1 GLU 39 HA -0.06 0.12 0.35 -0.75 4.29 3.94 1l5zA1 GLU 39 HB2 0.03 -0.06 0.05 -0.04 2.09 2.07 1l5zA1 GLU 39 HB3 0.05 -0.00 0.06 -0.04 1.99 2.06 1l5zA1 GLU 39 HG2 0.14 0.08 -0.21 -0.04 2.34 2.31 1l5zA1 GLU 39 HG3 0.06 0.03 0.02 -0.04 2.34 2.42 1l5zA1 ALA 40 H -0.38 0.28 -0.19 -0.55 8.40 7.56 1l5zA1 ALA 40 HA -1.77 0.06 0.31 -0.75 4.34 2.18 1l5zA1 ALA 40 HB3 -0.41 0.01 -0.04 -0.04 1.41 0.93 1l5zA1 LEU 41 H -0.17 0.59 -0.16 -0.55 8.37 8.08 1l5zA1 LEU 41 HA -0.11 0.02 0.28 -0.75 4.35 3.79 1l5zA1 LEU 41 HB2 -0.08 0.04 0.06 -0.04 1.64 1.61 1l5zA1 LEU 41 HB3 -0.08 0.07 0.07 -0.04 1.64 1.66 1l5zA1 LEU 41 HG -0.06 0.05 -0.09 -0.04 1.64 1.50 1l5zA1 LEU 41 HD13 -0.08 0.00 -0.07 -0.04 0.93 0.74 1l5zA1 LEU 41 HD23 -0.05 -0.04 -0.07 -0.04 0.89 0.69 1l5zA1 ALA 42 H -0.10 0.41 -0.31 -0.55 8.40 7.85 1l5zA1 ALA 42 HA -0.04 0.01 0.34 -0.75 4.34 3.91 1l5zA1 ALA 42 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1l5zA1 GLY 43 H -0.01 0.47 -0.45 -0.55 8.43 7.90 1l5zA1 GLY 43 HA2 0.07 0.11 0.76 -0.51 4.01 4.45 1l5zA1 GLY 43 HA3 0.25 -0.07 0.30 -0.51 4.01 3.98 1l5zA1 LEU 44 H -0.10 0.60 -0.17 -0.55 8.37 8.14 1l5zA1 LEU 44 HA -0.44 0.12 0.94 -0.75 4.35 4.21 1l5zA1 LEU 44 HB2 -0.19 0.06 0.07 -0.04 1.64 1.54 1l5zA1 LEU 44 HB3 -0.28 0.00 -0.07 -0.04 1.64 1.26 1l5zA1 LEU 44 HG -0.40 0.09 -0.24 -0.04 1.64 1.06 1l5zA1 LEU 44 HD13 -0.19 -0.03 -0.17 -0.04 0.93 0.49 1l5zA1 LEU 44 HD23 -1.49 0.01 -0.12 -0.04 0.89 -0.75 1l5zA1 SER 45 H -0.12 0.27 0.24 -0.55 8.46 8.31 1l5zA1 SER 45 HA -0.05 0.19 0.57 -0.75 4.49 4.44 1l5zA1 SER 45 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1l5zA1 SER 45 HB3 -0.02 0.17 -0.24 -0.04 3.93 3.80 1l5zA1 ALA 46 H -0.01 0.21 0.14 -0.55 8.40 8.19 1l5zA1 ALA 46 HA 0.01 0.14 0.34 -0.75 4.34 4.07 1l5zA1 ALA 46 HB3 -0.00 0.06 0.13 -0.04 1.41 1.55 1l5zA1 ASP 47 H 0.02 -0.06 -0.56 -0.55 8.40 7.25 1l5zA1 ASP 47 HA 0.01 0.21 0.66 -0.75 4.63 4.75 1l5zA1 ASP 47 HB2 0.03 -0.03 -0.06 -0.04 2.71 2.61 1l5zA1 ASP 47 HB3 0.01 0.00 0.05 -0.04 2.70 2.73 1l5zA1 PHE 48 H 0.12 0.43 -0.19 -0.55 8.34 8.15 1l5zA1 PHE 48 HA -0.09 -0.04 0.43 -0.75 4.62 4.16 1l5zA1 PHE 48 HB2 -0.19 -0.12 0.20 -0.04 3.15 2.99 1l5zA1 PHE 48 HB3 -0.14 0.14 0.11 -0.04 3.06 3.13 1l5zA1 PHE 48 HD2 -0.20 0.11 -0.12 -0.04 7.28 7.04 1l5zA1 PHE 48 HE2 -0.15 0.06 -0.28 -0.04 7.38 6.97 1l5zA1 PHE 48 HZ -0.01 -0.04 -0.28 -0.04 7.32 6.94 1l5zA1 ALA 49 H -0.41 0.05 0.19 -0.55 8.40 7.69 1l5zA1 ALA 49 HA -0.19 0.22 0.61 -0.75 4.34 4.23 1l5zA1 ALA 49 HB3 -0.18 -0.01 0.12 -0.04 1.41 1.30 1l5zA1 GLY 50 H -1.87 -0.05 -0.38 -0.55 8.43 5.58 1l5zA1 GLY 50 HA2 -0.26 0.17 0.91 -0.51 4.01 4.33 1l5zA1 GLY 50 HA3 -0.62 -0.05 0.27 -0.51 4.01 3.10 1l5zA1 ILE 51 H 0.13 0.43 0.33 -0.55 8.25 8.59 1l5zA1 ILE 51 HA 0.12 0.30 0.86 -0.75 4.18 4.71 1l5zA1 ILE 51 HB 0.02 0.04 0.05 -0.04 1.89 1.96 1l5zA1 ILE 51 HG12 0.08 0.16 0.09 -0.04 1.49 1.77 1l5zA1 ILE 51 HG13 0.06 -0.12 -0.38 -0.04 1.21 0.74 1l5zA1 ILE 51 HG23 -0.03 0.00 -0.30 -0.04 0.93 0.56 1l5zA1 ILE 51 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.68 1l5zA1 VAL 52 H 0.09 0.71 0.33 -0.55 8.24 8.82 1l5zA1 VAL 52 HA 0.16 0.27 1.08 -0.75 4.13 4.88 1l5zA1 VAL 52 HB 0.07 0.02 0.10 -0.04 2.12 2.27 1l5zA1 VAL 52 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.80 1l5zA1 VAL 52 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 1l5zA1 ILE 53 H 0.09 0.73 0.40 -0.55 8.25 8.93 1l5zA1 ILE 53 HA 0.04 0.25 1.01 -0.75 4.18 4.73 1l5zA1 ILE 53 HB -0.01 -0.06 0.06 -0.04 1.89 1.84 1l5zA1 ILE 53 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.33 1l5zA1 ILE 53 HG13 0.00 -0.01 -0.50 -0.04 1.21 0.66 1l5zA1 ILE 53 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.66 1l5zA1 ILE 53 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.54 1l5zA1 SER 54 H 0.03 0.74 0.36 -0.55 8.46 9.05 1l5zA1 SER 54 HA 0.03 0.23 1.02 -0.75 4.49 5.02 1l5zA1 SER 54 HB2 0.05 0.02 -0.22 -0.04 3.95 3.75 1l5zA1 SER 54 HB3 0.05 0.01 -0.06 -0.04 3.93 3.88 1l5zA1 ASP 55 H 0.02 0.43 0.31 -0.55 8.40 8.62 1l5zA1 ASP 55 HA 0.02 0.12 0.72 -0.75 4.63 4.73 1l5zA1 ASP 55 HB2 0.01 -0.02 0.27 -0.04 2.71 2.93 1l5zA1 ASP 55 HB3 0.02 0.06 0.12 -0.04 2.70 2.86 1l5zA1 ILE 56 H 0.02 0.53 0.39 -0.55 8.25 8.64 1l5zA1 ILE 56 HA 0.02 0.06 0.57 -0.75 4.18 4.08 1l5zA1 ILE 56 HB -0.00 0.07 0.03 -0.04 1.89 1.94 1l5zA1 ILE 56 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.37 1l5zA1 ILE 56 HG13 -0.00 -0.05 0.06 -0.04 1.21 1.17 1l5zA1 ILE 56 HG23 -0.01 0.02 0.09 -0.04 0.93 0.99 1l5zA1 ILE 56 HD13 -0.05 0.03 -0.07 -0.04 0.88 0.74 1l5zA1 ARG 57 H 0.01 0.09 0.03 -0.55 8.46 8.04 1l5zA1 ARG 57 HA 0.01 0.17 1.03 -0.75 4.34 4.79 1l5zA1 ARG 57 HB2 0.01 -0.06 0.15 -0.04 1.90 1.95 1l5zA1 ARG 57 HB3 0.01 0.07 -0.04 -0.04 1.80 1.80 1l5zA1 ARG 57 HG2 0.00 0.08 0.00 -0.04 1.67 1.72 1l5zA1 ARG 57 HG3 0.00 -0.10 -0.03 -0.04 1.67 1.50 1l5zA1 ARG 57 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1l5zA1 ARG 57 HD3 0.00 0.06 -0.01 -0.04 3.22 3.24 1l5zA1 MET 58 H 0.01 0.31 0.16 -0.55 8.47 8.41 1l5zA1 MET 58 HA 0.01 0.07 0.60 -0.75 4.52 4.45 1l5zA1 MET 58 HB2 0.01 0.09 -0.16 -0.04 2.15 2.05 1l5zA1 MET 58 HB3 0.01 0.11 0.01 -0.04 2.03 2.12 1l5zA1 MET 58 HG2 0.02 -0.09 0.13 -0.04 2.63 2.64 1l5zA1 MET 58 HG3 0.02 -0.07 -0.89 -0.04 2.56 1.57 1l5zA1 MET 58 HE3 0.02 0.08 -0.19 -0.04 2.10 1.98 1l5zA1 PRO 59 HA 0.01 0.06 0.48 -0.51 4.44 4.48 1l5zA1 PRO 59 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1l5zA1 PRO 59 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 1l5zA1 PRO 59 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1l5zA1 PRO 59 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1l5zA1 PRO 59 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 1l5zA1 PRO 59 HD3 0.01 0.06 0.21 -0.04 3.65 3.90 1l5zA1 GLY 60 H 0.00 0.11 0.16 -0.55 8.43 8.16 1l5zA1 GLY 60 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1l5zA1 GLY 60 HA3 0.00 0.05 0.60 -0.51 4.01 4.14 1l5zA1 MET 61 H -0.00 0.05 0.15 -0.55 8.47 8.12 1l5zA1 MET 61 HA 0.00 0.04 0.42 -0.75 4.52 4.23 1l5zA1 MET 61 HB2 -0.01 0.00 0.11 -0.04 2.15 2.21 1l5zA1 MET 61 HB3 -0.00 0.00 0.17 -0.04 2.03 2.15 1l5zA1 MET 61 HG2 0.00 0.00 -0.22 -0.04 2.63 2.37 1l5zA1 MET 61 HG3 -0.00 0.00 -0.09 -0.04 2.56 2.43 1l5zA1 MET 61 HE3 -0.02 0.02 -0.07 -0.04 2.10 1.99 1l5zA1 ASP 62 H 0.01 0.10 0.23 -0.55 8.40 8.20 1l5zA1 ASP 62 HA 0.01 0.14 0.48 -0.75 4.63 4.50 1l5zA1 ASP 62 HB2 0.01 0.14 0.38 -0.04 2.71 3.21 1l5zA1 ASP 62 HB3 0.01 0.14 0.23 -0.04 2.70 3.04 1l5zA1 GLY 63 H 0.02 0.67 0.20 -0.55 8.43 8.78 1l5zA1 GLY 63 HA2 0.04 0.08 0.29 -0.51 4.01 3.91 1l5zA1 GLY 63 HA3 0.04 0.13 0.38 -0.51 4.01 4.04 1l5zA1 LEU 64 H 0.04 0.13 -0.06 -0.55 8.37 7.93 1l5zA1 LEU 64 HA 0.18 0.17 0.56 -0.75 4.35 4.50 1l5zA1 LEU 64 HB2 0.05 -0.04 0.05 -0.04 1.64 1.66 1l5zA1 LEU 64 HB3 0.10 0.09 0.00 -0.04 1.64 1.79 1l5zA1 LEU 64 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 1l5zA1 LEU 64 HD13 0.00 0.02 -0.05 -0.04 0.93 0.87 1l5zA1 LEU 64 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.73 1l5zA1 ALA 65 H 0.05 0.05 -0.29 -0.55 8.40 7.66 1l5zA1 ALA 65 HA 0.02 0.11 0.40 -0.75 4.34 4.13 1l5zA1 ALA 65 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1l5zA1 LEU 66 H 0.04 0.46 -0.25 -0.55 8.37 8.07 1l5zA1 LEU 66 HA -0.01 0.02 0.32 -0.75 4.35 3.93 1l5zA1 LEU 66 HB2 0.01 -0.07 -0.04 -0.04 1.64 1.50 1l5zA1 LEU 66 HB3 0.05 0.09 0.05 -0.04 1.64 1.80 1l5zA1 LEU 66 HG 0.04 0.07 -0.37 -0.04 1.64 1.35 1l5zA1 LEU 66 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 1l5zA1 LEU 66 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.72 1l5zA1 PHE 67 H 0.18 0.57 -0.17 -0.55 8.34 8.38 1l5zA1 PHE 67 HA 0.00 0.03 0.36 -0.75 4.62 4.27 1l5zA1 PHE 67 HB2 0.02 -0.02 0.08 -0.04 3.15 3.19 1l5zA1 PHE 67 HB3 0.01 0.00 0.18 -0.04 3.06 3.21 1l5zA1 PHE 67 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.18 1l5zA1 PHE 67 HE2 0.03 0.13 -0.22 -0.04 7.38 7.27 1l5zA1 PHE 67 HZ 0.03 0.20 -0.30 -0.04 7.32 7.20 1l5zA1 ARG 68 H -0.02 0.51 -0.27 -0.55 8.46 8.13 1l5zA1 ARG 68 HA -0.52 0.06 0.38 -0.75 4.34 3.50 1l5zA1 ARG 68 HB2 -0.06 0.04 0.11 -0.04 1.90 1.95 1l5zA1 ARG 68 HB3 -0.10 -0.02 0.04 -0.04 1.80 1.67 1l5zA1 ARG 68 HG2 -0.04 0.02 0.01 -0.04 1.67 1.62 1l5zA1 ARG 68 HG3 0.08 0.18 0.06 -0.04 1.67 1.94 1l5zA1 ARG 68 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1l5zA1 ARG 68 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.16 1l5zA1 LYS 69 H -0.09 0.37 -0.26 -0.55 8.42 7.88 1l5zA1 LYS 69 HA -0.09 0.02 0.46 -0.75 4.32 3.96 1l5zA1 LYS 69 HB2 -0.06 0.11 0.13 -0.04 1.87 2.01 1l5zA1 LYS 69 HB3 -0.06 -0.02 -0.03 -0.04 1.79 1.64 1l5zA1 LYS 69 HG2 -0.05 0.11 0.03 -0.04 1.46 1.52 1l5zA1 LYS 69 HG3 -0.04 -0.11 -0.04 -0.04 1.46 1.23 1l5zA1 LYS 69 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1l5zA1 LYS 69 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 1l5zA1 LYS 69 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1l5zA1 LYS 69 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1l5zA1 ILE 70 H -0.12 0.52 -0.13 -0.55 8.25 7.97 1l5zA1 ILE 70 HA -0.08 0.01 0.41 -0.75 4.18 3.76 1l5zA1 ILE 70 HB -0.04 0.07 0.10 -0.04 1.89 1.98 1l5zA1 ILE 70 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.29 1l5zA1 ILE 70 HG13 -0.05 -0.03 -0.07 -0.04 1.21 1.02 1l5zA1 ILE 70 HG23 0.00 0.01 -0.17 -0.04 0.93 0.74 1l5zA1 ILE 70 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.66 1l5zA1 LEU 71 H -0.42 0.63 -0.11 -0.55 8.37 7.93 1l5zA1 LEU 71 HA -0.14 0.07 0.22 -0.75 4.35 3.75 1l5zA1 LEU 71 HB2 -0.93 0.02 0.04 -0.04 1.64 0.73 1l5zA1 LEU 71 HB3 -0.41 0.02 0.09 -0.04 1.64 1.30 1l5zA1 LEU 71 HG -0.12 -0.04 -0.13 -0.04 1.64 1.31 1l5zA1 LEU 71 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 1l5zA1 LEU 71 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.70 1l5zA1 ALA 72 H -0.16 0.35 -0.39 -0.55 8.40 7.65 1l5zA1 ALA 72 HA -0.07 -0.01 0.32 -0.75 4.34 3.83 1l5zA1 ALA 72 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1l5zA1 LEU 73 H -0.08 0.32 -0.33 -0.55 8.37 7.73 1l5zA1 LEU 73 HA -0.04 -0.03 0.49 -0.75 4.35 4.01 1l5zA1 LEU 73 HB2 -0.06 0.15 0.17 -0.04 1.64 1.85 1l5zA1 LEU 73 HB3 -0.04 -0.09 -0.18 -0.04 1.64 1.28 1l5zA1 LEU 73 HG -0.06 0.03 -0.04 -0.04 1.64 1.53 1l5zA1 LEU 73 HD13 -0.08 -0.01 -0.25 -0.04 0.93 0.55 1l5zA1 LEU 73 HD23 -0.04 -0.04 0.03 -0.04 0.89 0.79 1l5zA1 ASP 74 H -0.04 0.67 -0.18 -0.55 8.40 8.29 1l5zA1 ASP 74 HA -0.01 0.07 0.51 -0.75 4.63 4.45 1l5zA1 ASP 74 HB2 -0.01 0.10 -0.15 -0.04 2.71 2.62 1l5zA1 ASP 74 HB3 -0.00 -0.03 -0.06 -0.04 2.70 2.57 1l5zA1 PRO 75 HA 0.03 0.08 0.47 -0.51 4.44 4.52 1l5zA1 PRO 75 HB2 0.03 -0.03 0.03 -0.04 2.28 2.26 1l5zA1 PRO 75 HB3 0.04 0.02 0.12 -0.04 2.02 2.17 1l5zA1 PRO 75 HG2 0.00 -0.04 0.07 -0.04 2.03 2.03 1l5zA1 PRO 75 HG3 -0.01 0.16 0.10 -0.04 2.03 2.24 1l5zA1 PRO 75 HD2 0.00 0.02 0.18 -0.04 3.68 3.84 1l5zA1 PRO 75 HD3 -0.02 0.26 0.07 -0.04 3.65 3.93 1l5zA1 ASP 76 H 0.02 0.05 -0.43 -0.55 8.40 7.49 1l5zA1 ASP 76 HA 0.05 0.19 0.66 -0.75 4.63 4.78 1l5zA1 ASP 76 HB2 0.01 0.01 0.00 -0.04 2.71 2.70 1l5zA1 ASP 76 HB3 0.01 -0.00 0.14 -0.04 2.70 2.81 1l5zA1 LEU 77 H 0.03 0.51 -0.39 -0.55 8.37 7.97 1l5zA1 LEU 77 HA 0.02 0.18 0.64 -0.75 4.35 4.44 1l5zA1 LEU 77 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 1l5zA1 LEU 77 HB3 0.03 -0.03 0.10 -0.04 1.64 1.71 1l5zA1 LEU 77 HG 0.13 0.14 -0.02 -0.04 1.64 1.85 1l5zA1 LEU 77 HD13 -0.01 -0.05 -0.10 -0.04 0.93 0.73 1l5zA1 LEU 77 HD23 0.14 -0.02 -0.19 -0.04 0.89 0.78 1l5zA1 PRO 78 HA 0.08 0.10 0.54 -0.51 4.44 4.65 1l5zA1 PRO 78 HB2 -0.36 -0.10 -0.04 -0.04 2.28 1.74 1l5zA1 PRO 78 HB3 -0.52 0.06 0.07 -0.04 2.02 1.59 1l5zA1 PRO 78 HG2 -0.17 -0.10 0.05 -0.04 2.03 1.78 1l5zA1 PRO 78 HG3 -0.36 0.12 0.13 -0.04 2.03 1.89 1l5zA1 PRO 78 HD2 -0.04 0.18 0.27 -0.04 3.68 4.05 1l5zA1 PRO 78 HD3 -0.08 0.42 0.21 -0.04 3.65 4.16 1l5zA1 MET 79 H 0.18 0.16 0.29 -0.55 8.47 8.55 1l5zA1 MET 79 HA 0.10 0.28 1.15 -0.75 4.52 5.30 1l5zA1 MET 79 HB2 0.21 0.00 -0.02 -0.04 2.15 2.30 1l5zA1 MET 79 HB3 0.20 0.00 0.14 -0.04 2.03 2.33 1l5zA1 MET 79 HG2 0.10 0.00 -0.25 -0.04 2.63 2.44 1l5zA1 MET 79 HG3 0.11 -0.01 -0.07 -0.04 2.56 2.55 1l5zA1 MET 79 HE3 0.09 0.01 -0.12 -0.04 2.10 2.04 1l5zA1 ILE 80 H 0.07 0.93 0.40 -0.55 8.25 9.11 1l5zA1 ILE 80 HA 0.09 0.25 1.05 -0.75 4.18 4.81 1l5zA1 ILE 80 HB 0.03 -0.03 0.10 -0.04 1.89 1.96 1l5zA1 ILE 80 HG12 0.17 0.00 -0.20 -0.04 1.49 1.42 1l5zA1 ILE 80 HG13 0.09 0.04 -0.25 -0.04 1.21 1.05 1l5zA1 ILE 80 HG23 0.04 -0.04 -0.38 -0.04 0.93 0.51 1l5zA1 ILE 80 HD13 0.04 0.01 -0.27 -0.04 0.88 0.61 1l5zA1 LEU 81 H 0.07 0.62 0.35 -0.55 8.37 8.86 1l5zA1 LEU 81 HA 0.04 0.30 0.94 -0.75 4.35 4.88 1l5zA1 LEU 81 HB2 0.07 0.00 0.18 -0.04 1.64 1.85 1l5zA1 LEU 81 HB3 0.02 -0.09 -0.04 -0.04 1.64 1.48 1l5zA1 LEU 81 HG -0.02 0.04 -0.18 -0.04 1.64 1.44 1l5zA1 LEU 81 HD13 -0.12 0.00 -0.05 -0.04 0.93 0.73 1l5zA1 LEU 81 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 1l5zA1 VAL 82 H 0.04 0.80 0.32 -0.55 8.24 8.85 1l5zA1 VAL 82 HA 0.09 0.22 0.81 -0.75 4.13 4.49 1l5zA1 VAL 82 HB 0.02 -0.11 0.03 -0.04 2.12 2.02 1l5zA1 VAL 82 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 1l5zA1 VAL 82 HG23 -0.02 0.03 -0.20 -0.04 0.95 0.73 1l5zA1 THR 83 H 0.12 0.83 0.35 -0.55 8.28 9.04 1l5zA1 THR 83 HA 0.03 0.02 1.12 -0.75 4.39 4.80 1l5zA1 THR 83 HB -0.02 -0.01 -0.29 -0.04 4.32 3.96 1l5zA1 THR 83 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.05 1l5zA1 GLY 84 H 0.01 0.09 0.19 -0.55 8.43 8.18 1l5zA1 GLY 84 HA2 0.06 0.15 0.62 -0.51 4.01 4.33 1l5zA1 GLY 84 HA3 0.04 0.04 0.38 -0.51 4.01 3.95 1l5zA1 HIS 85 H 0.14 0.23 0.21 -0.55 8.41 8.45 1l5zA1 HIS 85 HA -0.01 0.11 0.38 -0.75 4.63 4.35 1l5zA1 HIS 85 HB2 0.01 0.10 0.19 -0.04 3.26 3.53 1l5zA1 HIS 85 HB3 0.00 -0.05 0.16 -0.04 3.20 3.27 1l5zA1 HIS 85 HD2 0.02 0.02 0.05 -0.04 6.97 7.01 1l5zA1 HIS 85 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 1l5zA1 GLY 86 H 0.08 0.04 -0.16 -0.55 8.43 7.85 1l5zA1 GLY 86 HA2 -0.04 0.13 0.38 -0.51 4.01 3.98 1l5zA1 GLY 86 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 1l5zA1 ASP 87 H -0.06 0.22 -0.33 -0.55 8.40 7.67 1l5zA1 ASP 87 HA -0.09 0.21 0.81 -0.75 4.63 4.81 1l5zA1 ASP 87 HB2 -0.06 -0.03 0.06 -0.04 2.71 2.64 1l5zA1 ASP 87 HB3 -0.07 -0.03 0.13 -0.04 2.70 2.69 1l5zA1 ILE 88 H -0.22 0.45 -0.31 -0.55 8.25 7.61 1l5zA1 ILE 88 HA -0.51 -0.03 0.35 -0.75 4.18 3.24 1l5zA1 ILE 88 HB -0.33 0.18 0.14 -0.04 1.89 1.84 1l5zA1 ILE 88 HG12 -0.55 -0.06 -0.07 -0.04 1.49 0.77 1l5zA1 ILE 88 HG13 -0.22 0.07 -0.07 -0.04 1.21 0.96 1l5zA1 ILE 88 HG23 -0.43 -0.01 -0.13 -0.04 0.93 0.32 1l5zA1 ILE 88 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 1l5zA1 PRO 89 HA -0.13 0.07 0.36 -0.51 4.44 4.23 1l5zA1 PRO 89 HB2 -0.09 0.02 0.01 -0.04 2.28 2.18 1l5zA1 PRO 89 HB3 -0.08 0.06 0.06 -0.04 2.02 2.02 1l5zA1 PRO 89 HG2 -0.10 0.08 0.06 -0.04 2.03 2.03 1l5zA1 PRO 89 HG3 -0.12 0.04 0.04 -0.04 2.03 1.95 1l5zA1 PRO 89 HD2 -0.15 0.22 -0.15 -0.04 3.68 3.56 1l5zA1 PRO 89 HD3 -0.23 0.15 0.07 -0.04 3.65 3.59 1l5zA1 MET 90 H -0.12 0.21 -0.33 -0.55 8.47 7.69 1l5zA1 MET 90 HA -0.07 0.09 0.46 -0.75 4.52 4.25 1l5zA1 MET 90 HB2 -0.08 0.00 0.12 -0.04 2.15 2.16 1l5zA1 MET 90 HB3 -0.08 0.01 -0.08 -0.04 2.03 1.84 1l5zA1 MET 90 HG2 -0.04 0.01 0.03 -0.04 2.63 2.59 1l5zA1 MET 90 HG3 -0.04 0.02 0.03 -0.04 2.56 2.53 1l5zA1 MET 90 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 1l5zA1 ALA 91 H -0.20 0.47 -0.08 -0.55 8.40 8.04 1l5zA1 ALA 91 HA -0.12 0.01 0.44 -0.75 4.34 3.92 1l5zA1 ALA 91 HB3 -0.30 0.02 0.03 -0.04 1.41 1.11 1l5zA1 VAL 92 H -0.22 0.60 -0.16 -0.55 8.24 7.91 1l5zA1 VAL 92 HA -0.00 0.04 0.42 -0.75 4.13 3.84 1l5zA1 VAL 92 HB -0.09 0.10 0.14 -0.04 2.12 2.23 1l5zA1 VAL 92 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 1l5zA1 VAL 92 HG23 -0.08 0.01 -0.03 -0.04 0.95 0.81 1l5zA1 GLN 93 H -0.08 0.49 -0.13 -0.55 8.47 8.20 1l5zA1 GLN 93 HA -0.03 0.03 0.42 -0.75 4.36 4.03 1l5zA1 GLN 93 HB2 -0.04 -0.01 0.13 -0.04 2.15 2.19 1l5zA1 GLN 93 HB3 -0.05 0.11 0.19 -0.04 2.02 2.24 1l5zA1 GLN 93 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.27 1l5zA1 GLN 93 HG3 -0.01 0.01 -0.27 -0.04 2.39 2.09 1l5zA1 GLN 93 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1l5zA1 GLN 93 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1l5zA1 ALA 94 H -0.09 0.45 -0.28 -0.55 8.40 7.93 1l5zA1 ALA 94 HA -0.09 0.04 0.39 -0.75 4.34 3.93 1l5zA1 ALA 94 HB3 -0.24 0.00 0.07 -0.04 1.41 1.20 1l5zA1 ILE 95 H -0.09 0.44 -0.25 -0.55 8.25 7.80 1l5zA1 ILE 95 HA -0.12 0.20 0.42 -0.75 4.18 3.92 1l5zA1 ILE 95 HB -0.01 0.04 0.13 -0.04 1.89 2.01 1l5zA1 ILE 95 HG12 -0.04 0.01 -0.44 -0.04 1.49 0.98 1l5zA1 ILE 95 HG13 -0.01 0.13 -0.09 -0.04 1.21 1.20 1l5zA1 ILE 95 HG23 -0.06 0.04 -0.12 -0.04 0.93 0.75 1l5zA1 ILE 95 HD13 0.15 -0.06 -0.17 -0.04 0.88 0.76 1l5zA1 GLN 96 H -0.03 0.46 -0.15 -0.55 8.47 8.20 1l5zA1 GLN 96 HA -0.01 -0.00 0.35 -0.75 4.36 3.94 1l5zA1 GLN 96 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 1l5zA1 GLN 96 HB3 -0.01 0.17 0.15 -0.04 2.02 2.29 1l5zA1 GLN 96 HG2 0.01 0.02 -0.09 -0.04 2.40 2.30 1l5zA1 GLN 96 HG3 0.00 -0.03 0.07 -0.04 2.39 2.40 1l5zA1 GLN 96 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.86 1l5zA1 GLN 96 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1l5zA1 ASP 97 H -0.01 0.23 -0.61 -0.55 8.40 7.46 1l5zA1 ASP 97 HA 0.07 0.13 0.78 -0.75 4.63 4.86 1l5zA1 ASP 97 HB2 0.12 -0.00 0.13 -0.04 2.71 2.91 1l5zA1 ASP 97 HB3 0.17 -0.07 0.17 -0.04 2.70 2.93 1l5zA1 GLY 98 H 0.03 0.63 -0.25 -0.55 8.43 8.30 1l5zA1 GLY 98 HA2 0.14 -0.01 0.31 -0.51 4.01 3.94 1l5zA1 GLY 98 HA3 0.35 0.15 1.01 -0.51 4.01 5.01 1l5zA1 ALA 99 H -0.30 0.45 0.06 -0.55 8.40 8.06 1l5zA1 ALA 99 HA -0.25 0.02 0.49 -0.75 4.34 3.85 1l5zA1 ALA 99 HB3 -0.62 -0.05 -0.17 -0.04 1.41 0.53 1l5zA1 TYR 100 H 0.13 0.39 0.38 -0.55 8.29 8.64 1l5zA1 TYR 100 HA 0.01 0.23 0.54 -0.75 4.56 4.57 1l5zA1 TYR 100 HB2 0.04 -0.10 0.17 -0.04 3.06 3.13 1l5zA1 TYR 100 HB3 0.02 -0.01 -0.02 -0.04 2.98 2.93 1l5zA1 TYR 100 HD2 0.02 0.02 -0.10 -0.04 7.15 7.05 1l5zA1 TYR 100 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.72 1l5zA1 ASP 101 H 0.07 0.38 0.29 -0.55 8.40 8.58 1l5zA1 ASP 101 HA -0.08 0.11 0.56 -0.75 4.63 4.46 1l5zA1 ASP 101 HB2 -0.09 0.18 -0.48 -0.04 2.71 2.28 1l5zA1 ASP 101 HB3 0.09 -0.08 -0.15 -0.04 2.70 2.52 1l5zA1 PHE 102 H -0.25 0.29 0.21 -0.55 8.34 8.04 1l5zA1 PHE 102 HA -0.01 0.18 0.84 -0.75 4.62 4.87 1l5zA1 PHE 102 HB2 -0.02 0.04 0.11 -0.04 3.15 3.23 1l5zA1 PHE 102 HB3 -0.05 0.01 -0.12 -0.04 3.06 2.86 1l5zA1 PHE 102 HD2 -0.03 0.03 -0.35 -0.04 7.28 6.89 1l5zA1 PHE 102 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 1l5zA1 PHE 102 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 1l5zA1 ILE 103 H 0.22 0.69 0.38 -0.55 8.25 8.99 1l5zA1 ILE 103 HA -0.04 0.13 0.78 -0.75 4.18 4.30 1l5zA1 ILE 103 HB 0.07 -0.05 0.01 -0.04 1.89 1.89 1l5zA1 ILE 103 HG12 -0.00 -0.02 -0.44 -0.04 1.49 0.98 1l5zA1 ILE 103 HG13 0.01 -0.00 -0.16 -0.04 1.21 1.02 1l5zA1 ILE 103 HG23 0.11 -0.00 -0.19 -0.04 0.93 0.80 1l5zA1 ILE 103 HD13 -0.03 0.04 -0.07 -0.04 0.88 0.77 1l5zA1 ALA 104 H 0.13 0.15 0.12 -0.55 8.40 8.25 1l5zA1 ALA 104 HA 0.21 0.26 0.77 -0.75 4.34 4.82 1l5zA1 ALA 104 HB3 0.21 0.02 0.03 -0.04 1.41 1.62 1l5zA1 LYS 105 H 0.11 0.48 0.24 -0.55 8.42 8.70 1l5zA1 LYS 105 HA 0.14 0.01 0.37 -0.75 4.32 4.08 1l5zA1 LYS 105 HB2 0.08 -0.08 -0.03 -0.04 1.87 1.80 1l5zA1 LYS 105 HB3 0.09 -0.01 0.03 -0.04 1.79 1.87 1l5zA1 LYS 105 HG2 0.13 0.03 -0.25 -0.04 1.46 1.33 1l5zA1 LYS 105 HG3 0.09 -0.03 -0.43 -0.04 1.46 1.05 1l5zA1 LYS 105 HD2 0.09 0.01 -0.04 -0.04 1.69 1.71 1l5zA1 LYS 105 HD3 0.07 0.02 -0.12 -0.04 1.68 1.61 1l5zA1 LYS 105 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.83 1l5zA1 LYS 105 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.92 1l5zA1 PRO 106 HA 0.09 -0.05 0.36 -0.51 4.44 4.34 1l5zA1 PRO 106 HB2 -0.05 0.10 -0.01 -0.04 2.28 2.28 1l5zA1 PRO 106 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1l5zA1 PRO 106 HG2 -0.02 0.05 0.06 -0.04 2.03 2.09 1l5zA1 PRO 106 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1l5zA1 PRO 106 HD2 0.02 0.16 0.47 -0.04 3.68 4.30 1l5zA1 PRO 106 HD3 0.02 0.03 0.12 -0.04 3.65 3.79 1l5zA1 PHE 107 H 0.32 0.02 0.10 -0.55 8.34 8.22 1l5zA1 PHE 107 HA 0.03 0.33 0.36 -0.75 4.62 4.59 1l5zA1 PHE 107 HB2 0.02 0.04 -0.03 -0.04 3.15 3.13 1l5zA1 PHE 107 HB3 0.02 -0.07 0.01 -0.04 3.06 2.98 1l5zA1 PHE 107 HD2 0.01 0.00 -0.23 -0.04 7.28 7.02 1l5zA1 PHE 107 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 1l5zA1 PHE 107 HZ 0.01 0.06 -0.31 -0.04 7.32 7.04 1l5zA1 ALA 108 H 0.10 0.17 0.20 -0.55 8.40 8.32 1l5zA1 ALA 108 HA -0.15 0.17 0.77 -0.75 4.34 4.37 1l5zA1 ALA 108 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1l5zA1 ALA 109 H -0.12 0.24 0.10 -0.55 8.40 8.08 1l5zA1 ALA 109 HA 0.32 0.08 0.31 -0.75 4.34 4.29 1l5zA1 ALA 109 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 1l5zA1 ASP 110 H 0.03 0.10 -0.11 -0.55 8.40 7.87 1l5zA1 ASP 110 HA 0.06 0.17 0.46 -0.75 4.63 4.56 1l5zA1 ASP 110 HB2 0.03 0.07 0.02 -0.04 2.71 2.79 1l5zA1 ASP 110 HB3 0.03 0.06 0.08 -0.04 2.70 2.82 1l5zA1 ARG 111 H 0.05 0.08 -0.27 -0.55 8.46 7.77 1l5zA1 ARG 111 HA 0.02 0.10 0.41 -0.75 4.34 4.12 1l5zA1 ARG 111 HB2 0.05 0.04 0.13 -0.04 1.90 2.08 1l5zA1 ARG 111 HB3 0.01 0.04 0.07 -0.04 1.80 1.87 1l5zA1 ARG 111 HG2 0.02 -0.11 0.05 -0.04 1.67 1.59 1l5zA1 ARG 111 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 1l5zA1 ARG 111 HD2 -0.00 0.03 0.03 -0.04 3.22 3.24 1l5zA1 ARG 111 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1l5zA1 LEU 112 H 0.12 0.45 -0.18 -0.55 8.37 8.21 1l5zA1 LEU 112 HA 0.03 -0.00 0.31 -0.75 4.35 3.94 1l5zA1 LEU 112 HB2 0.16 -0.08 -0.00 -0.04 1.64 1.68 1l5zA1 LEU 112 HB3 0.16 0.16 0.09 -0.04 1.64 2.02 1l5zA1 LEU 112 HG -0.06 0.08 -0.38 -0.04 1.64 1.23 1l5zA1 LEU 112 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1l5zA1 LEU 112 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.51 1l5zA1 VAL 113 H 0.07 0.45 -0.22 -0.55 8.24 8.00 1l5zA1 VAL 113 HA 0.04 0.05 0.34 -0.75 4.13 3.81 1l5zA1 VAL 113 HB 0.08 0.04 0.15 -0.04 2.12 2.34 1l5zA1 VAL 113 HG13 0.15 0.01 -0.12 -0.04 0.97 0.97 1l5zA1 VAL 113 HG23 0.10 0.02 -0.06 -0.04 0.95 0.97 1l5zA1 GLN 114 H 0.05 0.51 -0.12 -0.55 8.47 8.36 1l5zA1 GLN 114 HA 0.07 0.06 0.42 -0.75 4.36 4.14 1l5zA1 GLN 114 HB2 0.02 0.01 0.16 -0.04 2.15 2.30 1l5zA1 GLN 114 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 1l5zA1 GLN 114 HG2 0.04 -0.00 0.03 -0.04 2.40 2.42 1l5zA1 GLN 114 HG3 0.04 0.22 0.11 -0.04 2.39 2.72 1l5zA1 GLN 114 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 1l5zA1 GLN 114 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1l5zA1 SER 115 H 0.02 0.62 -0.13 -0.55 8.46 8.43 1l5zA1 SER 115 HA 0.04 0.02 0.39 -0.75 4.49 4.19 1l5zA1 SER 115 HB2 -0.02 -0.00 0.07 -0.04 3.95 3.96 1l5zA1 SER 115 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 1l5zA1 ALA 116 H -0.01 0.59 -0.20 -0.55 8.40 8.24 1l5zA1 ALA 116 HA -0.04 -0.02 0.31 -0.75 4.34 3.84 1l5zA1 ALA 116 HB3 -0.39 0.01 -0.01 -0.04 1.41 0.98 1l5zA1 ARG 117 H 0.15 0.59 -0.18 -0.55 8.46 8.48 1l5zA1 ARG 117 HA 0.30 0.04 0.48 -0.75 4.34 4.41 1l5zA1 ARG 117 HB2 0.12 0.07 0.17 -0.04 1.90 2.23 1l5zA1 ARG 117 HB3 0.09 -0.05 0.01 -0.04 1.80 1.81 1l5zA1 ARG 117 HG2 0.10 0.00 0.03 -0.04 1.67 1.76 1l5zA1 ARG 117 HG3 0.40 0.04 0.03 -0.04 1.67 2.10 1l5zA1 ARG 117 HD2 0.11 -0.06 -0.09 -0.04 3.22 3.15 1l5zA1 ARG 117 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 1l5zA1 ARG 118 H 0.10 0.54 -0.15 -0.55 8.46 8.40 1l5zA1 ARG 118 HA 0.08 0.02 0.43 -0.75 4.34 4.12 1l5zA1 ARG 118 HB2 0.08 0.02 0.12 -0.04 1.90 2.08 1l5zA1 ARG 118 HB3 0.16 0.08 0.15 -0.04 1.80 2.15 1l5zA1 ARG 118 HG2 0.28 0.02 -0.14 -0.04 1.67 1.79 1l5zA1 ARG 118 HG3 0.12 -0.03 0.04 -0.04 1.67 1.76 1l5zA1 ARG 118 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.22 1l5zA1 ARG 118 HD3 0.05 -0.03 0.00 -0.04 3.22 3.20 1l5zA1 ALA 119 H 0.08 0.54 -0.10 -0.55 8.40 8.38 1l5zA1 ALA 119 HA -0.57 0.03 0.42 -0.75 4.34 3.46 1l5zA1 ALA 119 HB3 -0.11 0.01 0.02 -0.04 1.41 1.29 1l5zA1 GLU 120 H 0.05 0.61 -0.19 -0.55 8.60 8.52 1l5zA1 GLU 120 HA -0.01 0.06 0.47 -0.75 4.29 4.05 1l5zA1 GLU 120 HB2 0.27 0.08 0.11 -0.04 2.09 2.51 1l5zA1 GLU 120 HB3 0.14 0.06 0.11 -0.04 1.99 2.25 1l5zA1 GLU 120 HG2 0.05 0.02 0.13 -0.04 2.34 2.50 1l5zA1 GLU 120 HG3 0.18 -0.07 0.02 -0.04 2.34 2.43 1l5zA1 LYS 121 H 0.02 0.55 -0.16 -0.55 8.42 8.28 1l5zA1 LYS 121 HA -0.01 0.02 0.51 -0.75 4.32 4.09 1l5zA1 LYS 121 HB2 0.02 0.11 0.15 -0.04 1.87 2.11 1l5zA1 LYS 121 HB3 0.01 -0.09 0.06 -0.04 1.79 1.73 1l5zA1 LYS 121 HG2 0.03 0.49 0.18 -0.04 1.46 2.12 1l5zA1 LYS 121 HG3 0.02 -0.10 0.02 -0.04 1.46 1.36 1l5zA1 LYS 121 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.64 1l5zA1 LYS 121 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 1l5zA1 LYS 121 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1l5zA1 LYS 121 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1l5zA1 LYS 122 H -0.05 0.47 -0.19 -0.55 8.42 8.10 1l5zA1 LYS 122 HA -0.00 -0.04 0.46 -0.75 4.32 3.98 1l5zA1 LYS 122 HB2 -0.02 -0.00 0.15 -0.04 1.87 1.96 1l5zA1 LYS 122 HB3 -0.29 0.20 0.23 -0.04 1.79 1.88 1l5zA1 LYS 122 HG2 0.03 -0.09 0.06 -0.04 1.46 1.42 1l5zA1 LYS 122 HG3 0.12 -0.03 0.03 -0.04 1.46 1.54 1l5zA1 LYS 122 HD2 -0.21 0.04 -0.05 -0.04 1.69 1.44 1l5zA1 LYS 122 HD3 -0.06 -0.02 -0.52 -0.04 1.68 1.04 1l5zA1 LYS 122 HE2 0.01 0.08 0.04 -0.04 2.99 3.09 1l5zA1 LYS 122 HE3 0.05 -0.09 -0.00 -0.04 2.99 2.91 1l5zA1 ARG 123 H -0.11 0.57 -0.00 -0.55 8.46 8.36 1l5zA1 ARG 123 HA -0.06 0.07 0.48 -0.75 4.34 4.08 1l5zA1 ARG 123 HB2 -0.09 0.02 0.16 -0.04 1.90 1.94 1l5zA1 ARG 123 HB3 -0.08 0.03 0.13 -0.04 1.80 1.84 1l5zA1 ARG 123 HG2 -0.10 0.30 -0.15 -0.04 1.67 1.68 1l5zA1 ARG 123 HG3 -0.10 -0.05 -0.16 -0.04 1.67 1.33 1l5zA1 ARG 123 HD2 -0.04 -0.19 0.16 -0.04 3.22 3.10 1l5zA1 ARG 123 HD3 -0.04 0.12 0.21 -0.04 3.22 3.47 1l5zA1 ARG 124 H -0.05 0.58 -0.18 -0.55 8.46 8.25 1l5zA1 ARG 124 HA -0.05 0.03 0.50 -0.75 4.34 4.06 1l5zA1 ARG 124 HB2 -0.04 0.12 0.19 -0.04 1.90 2.13 1l5zA1 ARG 124 HB3 -0.03 0.06 0.19 -0.04 1.80 1.98 1l5zA1 ARG 124 HG2 -0.03 -0.07 -0.11 -0.04 1.67 1.42 1l5zA1 ARG 124 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.64 1l5zA1 ARG 124 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 1l5zA1 ARG 124 HD3 -0.05 0.04 0.01 -0.04 3.22 3.19 1l5zA1 LEU 125 H -0.02 0.65 -0.05 -0.55 8.37 8.41 1l5zA1 LEU 125 HA -0.01 -0.04 0.49 -0.75 4.35 4.03 1l5zA1 LEU 125 HB2 -0.00 0.19 0.22 -0.04 1.64 2.01 1l5zA1 LEU 125 HB3 0.00 -0.10 0.06 -0.04 1.64 1.56 1l5zA1 LEU 125 HG -0.00 0.19 0.13 -0.04 1.64 1.91 1l5zA1 LEU 125 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.87 1l5zA1 LEU 125 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 1l5zA1 VAL 126 H -0.02 0.59 -0.16 -0.55 8.24 8.10 1l5zA1 VAL 126 HA -0.00 -0.05 0.45 -0.75 4.13 3.77 1l5zA1 VAL 126 HB -0.02 0.22 0.24 -0.04 2.12 2.52 1l5zA1 VAL 126 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.81 1l5zA1 VAL 126 HG23 -0.00 0.05 0.08 -0.04 0.95 1.04 1l5zA1 MET 127 H -0.03 0.70 0.02 -0.55 8.47 8.62 1l5zA1 MET 127 HA -0.02 0.01 0.48 -0.75 4.52 4.23 1l5zA1 MET 127 HB2 -0.04 0.08 0.18 -0.04 2.15 2.33 1l5zA1 MET 127 HB3 -0.04 -0.09 0.08 -0.04 2.03 1.94 1l5zA1 MET 127 HG2 -0.05 0.33 0.13 -0.04 2.63 3.00 1l5zA1 MET 127 HG3 -0.07 -0.05 0.04 -0.04 2.56 2.45 1l5zA1 MET 127 HE3 -0.03 -0.00 -0.15 -0.04 2.10 1.87 1l5zA1 GLU 128 H -0.02 0.61 -0.17 -0.55 8.60 8.48 1l5zA1 GLU 128 HA -0.02 -0.00 0.49 -0.75 4.29 4.01 1l5zA1 GLU 128 HB2 -0.01 0.17 0.23 -0.04 2.09 2.44 1l5zA1 GLU 128 HB3 -0.01 -0.09 -0.01 -0.04 1.99 1.85 1l5zA1 GLU 128 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.27 1l5zA1 GLU 128 HG3 -0.02 0.09 0.06 -0.04 2.34 2.43 1l5zA1 ASN 129 H -0.01 0.71 -0.07 -0.55 8.53 8.62 1l5zA1 ASN 129 HA -0.00 -0.04 0.49 -0.75 4.76 4.46 1l5zA1 ASN 129 HB2 -0.00 0.28 0.28 -0.04 2.88 3.39 1l5zA1 ASN 129 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.76 1l5zA1 ASN 129 HD21 0.00 -0.06 0.03 -0.04 7.03 6.96 1l5zA1 ASN 129 HD22 -0.00 0.04 0.06 -0.04 7.74 7.80 1l5zA1 ARG 130 H -0.01 0.64 -0.11 -0.55 8.46 8.43 1l5zA1 ARG 130 HA -0.00 -0.03 0.39 -0.75 4.34 3.94 1l5zA1 ARG 130 HB2 -0.01 0.16 0.20 -0.04 1.90 2.21 1l5zA1 ARG 130 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1l5zA1 ARG 130 HG2 -0.00 -0.10 0.06 -0.04 1.67 1.59 1l5zA1 ARG 130 HG3 -0.01 0.23 0.12 -0.04 1.67 1.98 1l5zA1 ARG 130 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 1l5zA1 ARG 130 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 1l5zA1 SER 131 H -0.01 0.53 -0.23 -0.55 8.46 8.20 1l5zA1 SER 131 HA -0.01 -0.00 0.49 -0.75 4.49 4.22 1l5zA1 SER 131 HB2 -0.01 0.15 0.18 -0.04 3.95 4.23 1l5zA1 SER 131 HB3 -0.01 0.09 0.22 -0.04 3.93 4.19 1l5zA1 LEU 132 H -0.01 0.72 0.01 -0.55 8.37 8.54 1l5zA1 LEU 132 HA -0.00 -0.02 0.45 -0.75 4.35 4.02 1l5zA1 LEU 132 HB2 -0.00 0.15 0.23 -0.04 1.64 1.97 1l5zA1 LEU 132 HB3 -0.00 -0.08 0.05 -0.04 1.64 1.57 1l5zA1 LEU 132 HG -0.01 0.13 0.12 -0.04 1.64 1.84 1l5zA1 LEU 132 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1l5zA1 LEU 132 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 1l5zA1 ARG 133 H -0.00 0.68 -0.13 -0.55 8.46 8.46 1l5zA1 ARG 133 HA -0.00 -0.01 0.48 -0.75 4.34 4.05 1l5zA1 ARG 133 HB2 -0.00 0.17 0.18 -0.04 1.90 2.21 1l5zA1 ARG 133 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 1l5zA1 ARG 133 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.61 1l5zA1 ARG 133 HG3 -0.00 0.10 0.07 -0.04 1.67 1.80 1l5zA1 ARG 133 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1l5zA1 ARG 133 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 1l5zA1 ARG 134 H -0.00 0.59 -0.14 -0.55 8.46 8.36 1l5zA1 ARG 134 HA -0.00 -0.01 0.46 -0.75 4.34 4.03 1l5zA1 ARG 134 HB2 -0.00 0.17 0.22 -0.04 1.90 2.24 1l5zA1 ARG 134 HB3 -0.00 -0.09 0.04 -0.04 1.80 1.70 1l5zA1 ARG 134 HG2 -0.00 -0.08 0.07 -0.04 1.67 1.61 1l5zA1 ARG 134 HG3 -0.00 0.26 0.11 -0.04 1.67 1.99 1l5zA1 ARG 134 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.14 1l5zA1 ARG 134 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1l5zA1 ALA 135 H -0.00 0.54 -0.19 -0.55 8.40 8.20 1l5zA1 ALA 135 HA -0.00 0.00 0.54 -0.75 4.34 4.12 1l5zA1 ALA 135 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 1l5zA1 ALA 136 H -0.00 0.67 -0.04 -0.55 8.40 8.48 1l5zA1 ALA 136 HA -0.00 -0.01 0.47 -0.75 4.34 4.04 1l5zA1 ALA 136 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 1l5zA1 GLU 137 H -0.00 0.57 -0.14 -0.55 8.60 8.48 1l5zA1 GLU 137 HA -0.00 0.01 0.45 -0.75 4.29 4.00 1l5zA1 GLU 137 HB2 -0.00 0.15 0.21 -0.04 2.09 2.40 1l5zA1 GLU 137 HB3 -0.00 -0.02 -0.04 -0.04 1.99 1.89 1l5zA1 GLU 137 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 1l5zA1 GLU 137 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.31 1l5zA1 ALA 138 H -0.00 0.64 -0.08 -0.55 8.40 8.41 1l5zA1 ALA 138 HA -0.00 0.00 0.45 -0.75 4.34 4.04 1l5zA1 ALA 138 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 1l5zA1 ALA 139 H -0.00 0.64 -0.12 -0.55 8.40 8.37 1l5zA1 ALA 139 HA -0.00 -0.01 0.41 -0.75 4.34 3.98 1l5zA1 ALA 139 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1l5zA1 SER 140 H -0.00 0.63 -0.11 -0.55 8.46 8.44 1l5zA1 SER 140 HA -0.00 -0.04 0.40 -0.75 4.49 4.10 1l5zA1 SER 140 HB2 -0.00 0.07 0.17 -0.04 3.95 4.15 1l5zA1 SER 140 HB3 -0.00 0.12 0.20 -0.04 3.93 4.21 1l5zA1 GLU 141 H -0.00 0.58 -0.27 -0.55 8.60 8.35 1l5zA1 GLU 141 HA -0.00 -0.01 0.43 -0.75 4.29 3.96 1l5zA1 GLU 141 HB2 -0.00 0.14 0.22 -0.04 2.09 2.41 1l5zA1 GLU 141 HB3 -0.00 -0.07 -0.00 -0.04 1.99 1.87 1l5zA1 GLU 141 HG2 -0.00 0.16 0.05 -0.04 2.34 2.50 1l5zA1 GLU 141 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1l5zA1 GLY 142 H -0.00 0.60 -0.02 -0.55 8.43 8.46 1l5zA1 GLY 142 HA2 -0.00 -0.01 0.46 -0.51 4.01 3.94 1l5zA1 GLY 142 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 1l5zA1 LEU 143 H -0.00 0.65 -0.03 -0.55 8.37 8.45 1l5zA1 LEU 143 HA -0.00 -0.03 0.36 -0.75 4.35 3.92 1l5zA1 LEU 143 HB2 -0.00 0.10 0.13 -0.04 1.64 1.82 1l5zA1 LEU 143 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1l5zA1 LEU 143 HG -0.00 0.23 0.10 -0.04 1.64 1.93 1l5zA1 LEU 143 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1l5zA1 LEU 143 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1l5zA1 LYS 144 H -0.00 0.63 -0.16 -0.55 8.42 8.33 1l5zA1 LYS 144 HA -0.00 -0.04 0.34 -0.75 4.32 3.87 1l5zA1 LEU 145 H -0.00 0.53 -0.13 -0.55 8.37 8.22 1l5zA1 LEU 145 HA -0.00 -0.03 0.39 -0.75 4.35 3.96 1l5zA1 ALA 146 H -0.00 0.63 -0.01 -0.55 8.40 8.47 1l5zA1 ALA 146 HA -0.00 -0.07 0.36 -0.75 4.34 3.87 1l5zA1 ALA 146 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1l5zA1 ALA 147 H -0.00 0.65 -0.18 -0.55 8.40 8.32 1l5zA1 ALA 147 HA -0.00 0.04 0.44 -0.75 4.34 4.06 1l5zA1 ALA 147 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41