============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 3 0.900 -12.606 17.174 1.743 -99.200 -91.000 TRP 8 1.040 -7.034 3.986 -7.455 -99.200 -91.000 TRP6 8 1.020 -4.901 3.036 -7.801 -99.200 -91.000 PHE 25 1.000 5.461 -1.953 4.069 -99.200 -91.000 PHE 34 1.000 10.908 2.065 5.843 -99.200 -91.000 PHE 42 1.000 3.590 -0.045 -0.584 -99.200 -91.000 PHE 55 1.000 8.296 -2.391 -1.857 -99.200 -91.000 HIS 62 0.900 3.385 -14.074 -7.267 -99.200 -91.000 PHE 68 1.000 5.248 -10.736 -0.197 -99.200 -91.000 PHE 74 1.000 11.572 2.854 -2.490 -99.200 -91.000 TYR 78 0.840 10.655 5.494 -6.011 -99.200 -91.000 HIS 79 0.900 17.739 10.186 -3.546 -99.200 -91.000 PHE 90 1.000 9.944 -1.783 3.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1pA25 GLY 1 HA2 0.01 -0.06 0.16 -0.51 4.01 3.61 1l1pA25 GLY 1 HA3 0.02 -0.01 0.09 -0.51 4.01 3.60 1l1pA25 SER 2 H -0.00 0.07 0.05 -0.55 8.46 8.03 1l1pA25 SER 2 HA -0.05 0.02 0.47 -0.75 4.49 4.17 1l1pA25 SER 2 HB2 -0.10 0.07 0.00 -0.04 3.95 3.88 1l1pA25 SER 2 HB3 -0.04 -0.02 0.11 -0.04 3.93 3.93 1l1pA25 HIS 3 H -0.04 0.11 0.27 -0.55 8.41 8.21 1l1pA25 HIS 3 HA 0.01 0.06 0.47 -0.75 4.63 4.41 1l1pA25 HIS 3 HB2 0.01 -0.02 0.02 -0.04 3.26 3.23 1l1pA25 HIS 3 HB3 0.01 0.07 0.13 -0.04 3.20 3.36 1l1pA25 HIS 3 HD2 0.00 0.08 0.12 -0.04 6.97 7.14 1l1pA25 HIS 3 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.69 1l1pA25 MET 4 H 0.08 0.23 0.21 -0.55 8.47 8.45 1l1pA25 MET 4 HA 0.03 0.08 0.62 -0.75 4.52 4.49 1l1pA25 MET 4 HB2 0.01 -0.01 -0.07 -0.04 2.15 2.04 1l1pA25 MET 4 HB3 0.01 0.04 0.01 -0.04 2.03 2.04 1l1pA25 MET 4 HG2 -0.07 0.08 0.04 -0.04 2.63 2.63 1l1pA25 MET 4 HG3 -0.06 0.07 -0.63 -0.04 2.56 1.90 1l1pA25 MET 4 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.96 1l1pA25 GLN 5 H 0.05 0.14 0.13 -0.55 8.47 8.25 1l1pA25 GLN 5 HA 0.08 0.12 0.80 -0.75 4.36 4.60 1l1pA25 GLN 5 HB2 0.08 0.06 0.07 -0.04 2.15 2.32 1l1pA25 GLN 5 HB3 0.07 -0.02 0.05 -0.04 2.02 2.08 1l1pA25 GLN 5 HG2 0.05 -0.06 0.11 -0.04 2.40 2.46 1l1pA25 GLN 5 HG3 0.07 0.06 -0.14 -0.04 2.39 2.33 1l1pA25 GLN 5 HE21 0.06 0.03 -0.06 -0.04 6.97 6.96 1l1pA25 GLN 5 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1l1pA25 ALA 6 H 0.14 0.09 0.17 -0.55 8.40 8.24 1l1pA25 ALA 6 HA 0.07 0.10 0.53 -0.75 4.34 4.29 1l1pA25 ALA 6 HB3 0.26 0.02 0.06 -0.04 1.41 1.72 1l1pA25 THR 7 H -0.04 0.14 0.18 -0.55 8.28 8.01 1l1pA25 THR 7 HA 0.17 0.18 0.87 -0.75 4.39 4.86 1l1pA25 THR 7 HB -0.06 -0.01 0.01 -0.04 4.32 4.22 1l1pA25 THR 7 HG23 0.04 0.00 0.04 -0.04 1.22 1.26 1l1pA25 TRP 8 H 0.25 0.28 0.20 -0.55 7.97 8.15 1l1pA25 TRP 8 HA 0.01 0.13 0.72 -0.75 4.62 4.72 1l1pA25 TRP 8 HB2 0.01 0.06 -0.04 -0.04 3.23 3.22 1l1pA25 TRP 8 HB3 0.01 -0.17 0.06 -0.04 3.23 3.09 1l1pA25 TRP 8 HD1 0.01 0.04 -0.70 -0.04 7.22 6.54 1l1pA25 TRP 8 HE1 0.02 -0.04 -0.17 -0.04 10.20 9.97 1l1pA25 TRP 8 HE3 0.01 -0.13 0.02 -0.04 7.59 7.45 1l1pA25 TRP 8 HZ2 0.02 -0.00 -0.05 -0.04 7.44 7.37 1l1pA25 TRP 8 HZ3 0.00 -0.03 -0.05 -0.04 7.13 7.02 1l1pA25 TRP 8 HH2 0.01 0.01 -0.10 -0.04 7.19 7.07 1l1pA25 LYS 9 H 0.24 0.03 0.07 -0.55 8.42 8.21 1l1pA25 LYS 9 HA 0.11 0.20 0.63 -0.75 4.32 4.50 1l1pA25 LYS 9 HB2 0.05 0.01 0.16 -0.04 1.87 2.05 1l1pA25 LYS 9 HB3 0.05 0.06 -0.08 -0.04 1.79 1.78 1l1pA25 LYS 9 HG2 0.03 -0.19 -0.11 -0.04 1.46 1.15 1l1pA25 LYS 9 HG3 0.03 0.03 -0.07 -0.04 1.46 1.41 1l1pA25 LYS 9 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 1l1pA25 LYS 9 HD3 -0.03 0.16 0.01 -0.04 1.68 1.78 1l1pA25 LYS 9 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1l1pA25 LYS 9 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1l1pA25 GLU 10 H 0.25 -0.03 -0.01 -0.55 8.60 8.27 1l1pA25 GLU 10 HA 0.12 0.49 -0.02 -0.75 4.29 4.13 1l1pA25 GLU 10 HB2 0.10 -0.13 -0.38 -0.04 2.09 1.64 1l1pA25 GLU 10 HB3 0.27 -0.11 -0.12 -0.04 1.99 1.99 1l1pA25 GLU 10 HG2 0.10 -0.07 0.02 -0.04 2.34 2.35 1l1pA25 GLU 10 HG3 0.03 0.16 -0.12 -0.04 2.34 2.37 1l1pA25 LYS 11 H 0.06 0.19 0.24 -0.55 8.42 8.35 1l1pA25 LYS 11 HA 0.04 0.17 0.37 -0.75 4.32 4.14 1l1pA25 LYS 11 HB2 0.04 -0.11 0.26 -0.04 1.87 2.01 1l1pA25 LYS 11 HB3 0.03 -0.25 0.29 -0.04 1.79 1.82 1l1pA25 LYS 11 HG2 0.03 -0.00 0.11 -0.04 1.46 1.56 1l1pA25 LYS 11 HG3 0.03 0.02 0.10 -0.04 1.46 1.57 1l1pA25 LYS 11 HD2 0.04 0.09 0.02 -0.04 1.69 1.80 1l1pA25 LYS 11 HD3 0.04 0.17 0.25 -0.04 1.68 2.10 1l1pA25 LYS 11 HE2 0.03 0.02 0.05 -0.04 2.99 3.04 1l1pA25 LYS 11 HE3 0.02 -0.07 0.05 -0.04 2.99 2.94 1l1pA25 ASP 12 H 0.02 0.08 0.17 -0.55 8.40 8.13 1l1pA25 ASP 12 HA 0.01 0.25 0.82 -0.75 4.63 4.96 1l1pA25 ASP 12 HB2 0.01 -0.05 0.05 -0.04 2.71 2.69 1l1pA25 ASP 12 HB3 0.01 0.01 0.20 -0.04 2.70 2.88 1l1pA25 GLY 13 H 0.02 -0.10 0.07 -0.55 8.43 7.87 1l1pA25 GLY 13 HA2 0.02 0.20 0.87 -0.51 4.01 4.59 1l1pA25 GLY 13 HA3 0.02 -0.05 0.39 -0.51 4.01 3.85 1l1pA25 ALA 14 H 0.02 0.01 0.12 -0.55 8.40 8.01 1l1pA25 ALA 14 HA 0.04 0.11 0.41 -0.75 4.34 4.14 1l1pA25 ALA 14 HB3 0.04 0.01 0.17 -0.04 1.41 1.58 1l1pA25 VAL 15 H 0.04 0.25 0.24 -0.55 8.24 8.22 1l1pA25 VAL 15 HA 0.03 -0.02 0.36 -0.75 4.13 3.75 1l1pA25 VAL 15 HB 0.02 -0.07 0.24 -0.04 2.12 2.28 1l1pA25 VAL 15 HG13 -0.01 -0.05 -0.25 -0.04 0.97 0.63 1l1pA25 VAL 15 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1l1pA25 GLU 16 H 0.02 0.15 0.13 -0.55 8.60 8.35 1l1pA25 GLU 16 HA 0.01 0.19 0.74 -0.75 4.29 4.47 1l1pA25 GLU 16 HB2 0.03 -0.04 -0.07 -0.04 2.09 1.97 1l1pA25 GLU 16 HB3 0.02 -0.04 0.02 -0.04 1.99 1.94 1l1pA25 GLU 16 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.27 1l1pA25 GLU 16 HG3 0.02 0.23 -0.20 -0.04 2.34 2.35 1l1pA25 ALA 17 H 0.01 0.12 0.09 -0.55 8.40 8.07 1l1pA25 ALA 17 HA 0.00 0.03 0.35 -0.75 4.34 3.97 1l1pA25 ALA 17 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 1l1pA25 GLU 18 H 0.02 -0.00 -0.16 -0.55 8.60 7.91 1l1pA25 GLU 18 HA 0.02 0.67 1.13 -0.75 4.29 5.35 1l1pA25 GLU 18 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 1l1pA25 GLU 18 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 1l1pA25 GLU 18 HG2 0.01 -0.12 0.08 -0.04 2.34 2.27 1l1pA25 GLU 18 HG3 0.01 0.01 0.12 -0.04 2.34 2.45 1l1pA25 ASP 19 H 0.03 0.51 0.04 -0.55 8.40 8.44 1l1pA25 ASP 19 HA 0.08 0.04 0.86 -0.75 4.63 4.86 1l1pA25 ASP 19 HB2 0.03 0.04 0.16 -0.04 2.71 2.90 1l1pA25 ASP 19 HB3 0.05 0.32 0.32 -0.04 2.70 3.36 1l1pA25 ARG 20 H 0.10 0.39 0.27 -0.55 8.46 8.67 1l1pA25 ARG 20 HA 0.06 0.34 1.08 -0.75 4.34 5.08 1l1pA25 ARG 20 HB2 0.49 -0.12 -0.10 -0.04 1.90 2.13 1l1pA25 ARG 20 HB3 0.12 -0.00 0.02 -0.04 1.80 1.90 1l1pA25 ARG 20 HG2 0.38 -0.02 -0.25 -0.04 1.67 1.73 1l1pA25 ARG 20 HG3 0.15 0.14 -0.65 -0.04 1.67 1.26 1l1pA25 ARG 20 HD2 0.20 0.02 -0.15 -0.04 3.22 3.25 1l1pA25 ARG 20 HD3 0.47 -0.06 -0.14 -0.04 3.22 3.45 1l1pA25 VAL 21 H -0.04 0.44 0.26 -0.55 8.24 8.35 1l1pA25 VAL 21 HA -0.04 0.24 0.95 -0.75 4.13 4.53 1l1pA25 VAL 21 HB 0.00 -0.10 -0.12 -0.04 2.12 1.86 1l1pA25 VAL 21 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.84 1l1pA25 VAL 21 HG23 -0.06 -0.00 -0.15 -0.04 0.95 0.69 1l1pA25 THR 22 H -0.04 0.26 0.00 -0.55 8.28 7.95 1l1pA25 THR 22 HA -0.09 0.23 0.88 -0.75 4.39 4.66 1l1pA25 THR 22 HB -0.05 -0.28 0.29 -0.04 4.32 4.23 1l1pA25 THR 22 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.06 1l1pA25 ILE 23 H -0.02 0.61 0.21 -0.55 8.25 8.50 1l1pA25 ILE 23 HA 0.05 0.39 1.07 -0.75 4.18 4.94 1l1pA25 ILE 23 HB 0.19 -0.09 -0.20 -0.04 1.89 1.75 1l1pA25 ILE 23 HG12 -0.12 0.30 0.05 -0.04 1.49 1.67 1l1pA25 ILE 23 HG13 0.47 -0.05 -0.30 -0.04 1.21 1.29 1l1pA25 ILE 23 HG23 0.12 -0.02 -0.34 -0.04 0.93 0.65 1l1pA25 ILE 23 HD13 0.18 -0.03 -0.18 -0.04 0.88 0.81 1l1pA25 ASP 24 H 0.05 0.60 0.35 -0.55 8.40 8.86 1l1pA25 ASP 24 HA -0.02 0.08 0.89 -0.75 4.63 4.83 1l1pA25 ASP 24 HB2 -0.02 0.11 0.17 -0.04 2.71 2.93 1l1pA25 ASP 24 HB3 -0.01 -0.02 0.28 -0.04 2.70 2.91 1l1pA25 PHE 25 H -0.27 0.47 0.28 -0.55 8.34 8.27 1l1pA25 PHE 25 HA 0.02 0.46 1.08 -0.75 4.62 5.42 1l1pA25 PHE 25 HB2 0.15 -0.08 -0.42 -0.04 3.15 2.76 1l1pA25 PHE 25 HB3 0.17 -0.17 -0.29 -0.04 3.06 2.74 1l1pA25 PHE 25 HD2 0.23 -0.01 -0.43 -0.04 7.28 7.02 1l1pA25 PHE 25 HE2 -0.54 0.15 -0.16 -0.04 7.38 6.80 1l1pA25 PHE 25 HZ -0.47 -0.04 -0.12 -0.04 7.32 6.64 1l1pA25 THR 26 H 0.35 0.29 0.23 -0.55 8.28 8.60 1l1pA25 THR 26 HA 0.17 0.24 0.81 -0.75 4.39 4.86 1l1pA25 THR 26 HB 0.08 -0.03 0.13 -0.04 4.32 4.46 1l1pA25 THR 26 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 1l1pA25 GLY 27 H 0.23 0.59 0.35 -0.55 8.43 9.05 1l1pA25 GLY 27 HA2 0.12 0.03 0.60 -0.51 4.01 4.24 1l1pA25 GLY 27 HA3 0.23 0.14 0.68 -0.51 4.01 4.54 1l1pA25 SER 28 H 0.06 0.15 0.26 -0.55 8.46 8.38 1l1pA25 SER 28 HA 0.21 0.09 0.89 -0.75 4.49 4.92 1l1pA25 SER 28 HB2 0.05 -0.17 0.02 -0.04 3.95 3.80 1l1pA25 SER 28 HB3 0.10 0.22 0.10 -0.04 3.93 4.31 1l1pA25 VAL 29 H 0.14 0.49 0.06 -0.55 8.24 8.38 1l1pA25 VAL 29 HA -0.05 0.06 0.89 -0.75 4.13 4.28 1l1pA25 VAL 29 HB 0.46 -0.02 -0.04 -0.04 2.12 2.47 1l1pA25 VAL 29 HG13 0.13 0.07 -0.19 -0.04 0.97 0.95 1l1pA25 VAL 29 HG23 0.13 0.08 -0.00 -0.04 0.95 1.11 1l1pA25 ASP 30 H 0.06 0.17 0.10 -0.55 8.40 8.17 1l1pA25 ASP 30 HA -0.01 0.24 0.77 -0.75 4.63 4.88 1l1pA25 ASP 30 HB2 0.03 -0.02 0.17 -0.04 2.71 2.84 1l1pA25 ASP 30 HB3 0.01 0.02 0.25 -0.04 2.70 2.94 1l1pA25 GLY 31 H 0.01 0.18 -0.83 -0.55 8.43 7.25 1l1pA25 GLY 31 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 1l1pA25 GLY 31 HA3 0.01 0.21 0.69 -0.51 4.01 4.41 1l1pA25 GLU 32 H 0.05 -0.14 -0.20 -0.55 8.60 7.76 1l1pA25 GLU 32 HA 0.04 0.28 0.83 -0.75 4.29 4.69 1l1pA25 GLU 32 HB2 0.05 -0.02 -0.03 -0.04 2.09 2.06 1l1pA25 GLU 32 HB3 0.04 -0.05 0.15 -0.04 1.99 2.09 1l1pA25 GLU 32 HG2 0.03 0.12 -0.52 -0.04 2.34 1.92 1l1pA25 GLU 32 HG3 0.03 0.02 -0.19 -0.04 2.34 2.15 1l1pA25 GLU 33 H 0.05 0.16 0.13 -0.55 8.60 8.39 1l1pA25 GLU 33 HA 0.08 0.04 0.45 -0.75 4.29 4.11 1l1pA25 GLU 33 HB2 0.03 -0.02 0.15 -0.04 2.09 2.22 1l1pA25 GLU 33 HB3 0.03 0.11 -0.00 -0.04 1.99 2.09 1l1pA25 GLU 33 HG2 0.03 -0.06 0.09 -0.04 2.34 2.37 1l1pA25 GLU 33 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1l1pA25 PHE 34 H 0.19 0.18 0.29 -0.55 8.34 8.44 1l1pA25 PHE 34 HA 0.04 0.16 0.80 -0.75 4.62 4.86 1l1pA25 PHE 34 HB2 0.11 -0.21 -0.10 -0.04 3.15 2.90 1l1pA25 PHE 34 HB3 0.07 0.19 0.08 -0.04 3.06 3.35 1l1pA25 PHE 34 HD2 0.04 0.07 -0.50 -0.04 7.28 6.84 1l1pA25 PHE 34 HE2 -0.15 0.07 -0.21 -0.04 7.38 7.06 1l1pA25 PHE 34 HZ 0.23 0.00 -0.11 -0.04 7.32 7.40 1l1pA25 GLU 35 H -1.21 0.12 0.05 -0.55 8.60 7.01 1l1pA25 GLU 35 HA -0.26 0.16 0.50 -0.75 4.29 3.93 1l1pA25 GLU 35 HB2 -0.80 -0.13 0.18 -0.04 2.09 1.30 1l1pA25 GLU 35 HB3 -0.35 0.08 0.05 -0.04 1.99 1.73 1l1pA25 GLU 35 HG2 -0.27 -0.04 0.01 -0.04 2.34 2.00 1l1pA25 GLU 35 HG3 -0.30 0.03 0.07 -0.04 2.34 2.10 1l1pA25 GLY 36 H -0.94 0.10 -0.04 -0.55 8.43 7.00 1l1pA25 GLY 36 HA2 -0.15 0.20 0.52 -0.51 4.01 4.07 1l1pA25 GLY 36 HA3 -0.10 -0.00 0.27 -0.51 4.01 3.67 1l1pA25 GLY 37 H 0.03 0.60 -0.88 -0.55 8.43 7.64 1l1pA25 GLY 37 HA2 0.40 0.36 0.41 -0.51 4.01 4.67 1l1pA25 GLY 37 HA3 0.17 0.02 0.28 -0.51 4.01 3.98 1l1pA25 LYS 38 H -0.05 0.08 -0.61 -0.55 8.42 7.29 1l1pA25 LYS 38 HA -0.10 0.20 0.96 -0.75 4.32 4.63 1l1pA25 LYS 38 HB2 -0.04 -0.06 -0.06 -0.04 1.87 1.67 1l1pA25 LYS 38 HB3 -0.08 -0.02 -0.03 -0.04 1.79 1.62 1l1pA25 LYS 38 HG2 -0.04 -0.00 0.01 -0.04 1.46 1.39 1l1pA25 LYS 38 HG3 -0.00 0.13 0.15 -0.04 1.46 1.70 1l1pA25 LYS 38 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1l1pA25 LYS 38 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 1l1pA25 LYS 38 HE2 0.03 0.07 -0.31 -0.04 2.99 2.74 1l1pA25 LYS 38 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.84 1l1pA25 ALA 39 H -0.50 1.00 0.36 -0.55 8.40 8.71 1l1pA25 ALA 39 HA -0.31 0.12 0.90 -0.75 4.34 4.30 1l1pA25 ALA 39 HB3 -1.06 0.01 -0.06 -0.04 1.41 0.25 1l1pA25 SER 40 H -0.14 0.08 0.11 -0.55 8.46 7.96 1l1pA25 SER 40 HA -0.08 0.19 1.05 -0.75 4.49 4.89 1l1pA25 SER 40 HB2 -0.07 0.04 -0.01 -0.04 3.95 3.86 1l1pA25 SER 40 HB3 -0.06 -0.06 0.15 -0.04 3.93 3.92 1l1pA25 ASP 41 H -0.05 0.05 0.10 -0.55 8.40 7.95 1l1pA25 ASP 41 HA -0.01 0.21 0.74 -0.75 4.63 4.82 1l1pA25 ASP 41 HB2 -0.03 -0.02 0.21 -0.04 2.71 2.84 1l1pA25 ASP 41 HB3 -0.04 0.02 0.11 -0.04 2.70 2.75 1l1pA25 PHE 42 H 0.12 1.17 -0.03 -0.55 8.34 9.04 1l1pA25 PHE 42 HA -0.03 0.08 0.70 -0.75 4.62 4.62 1l1pA25 PHE 42 HB2 -0.09 -0.05 -0.08 -0.04 3.15 2.88 1l1pA25 PHE 42 HB3 0.10 0.07 0.02 -0.04 3.06 3.20 1l1pA25 PHE 42 HD2 0.38 0.00 -0.18 -0.04 7.28 7.44 1l1pA25 PHE 42 HE2 -0.17 0.02 -0.17 -0.04 7.38 7.01 1l1pA25 PHE 42 HZ -0.24 -0.06 -0.12 -0.04 7.32 6.87 1l1pA25 VAL 43 H 0.26 0.21 0.14 -0.55 8.24 8.31 1l1pA25 VAL 43 HA -0.13 0.38 0.69 -0.75 4.13 4.32 1l1pA25 VAL 43 HB 0.12 -0.06 0.19 -0.04 2.12 2.33 1l1pA25 VAL 43 HG13 -0.15 0.02 -0.13 -0.04 0.97 0.67 1l1pA25 VAL 43 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.79 1l1pA25 LEU 44 H -0.35 0.54 0.24 -0.55 8.37 8.25 1l1pA25 LEU 44 HA -0.35 0.06 0.67 -0.75 4.35 3.97 1l1pA25 LEU 44 HB2 -0.71 0.07 -0.02 -0.04 1.64 0.93 1l1pA25 LEU 44 HB3 -0.27 0.01 -0.12 -0.04 1.64 1.23 1l1pA25 LEU 44 HG -1.28 -0.00 -0.12 -0.04 1.64 0.19 1l1pA25 LEU 44 HD13 -0.33 0.00 -0.14 -0.04 0.93 0.42 1l1pA25 LEU 44 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.57 1l1pA25 ALA 45 H -0.00 0.09 0.13 -0.55 8.40 8.08 1l1pA25 ALA 45 HA 0.08 0.31 0.93 -0.75 4.34 4.91 1l1pA25 ALA 45 HB3 0.10 -0.02 0.05 -0.04 1.41 1.50 1l1pA25 MET 46 H 0.03 0.56 0.11 -0.55 8.47 8.63 1l1pA25 MET 46 HA 0.01 -0.06 0.48 -0.75 4.52 4.20 1l1pA25 MET 46 HB2 0.02 -0.10 0.09 -0.04 2.15 2.11 1l1pA25 MET 46 HB3 0.01 0.14 0.18 -0.04 2.03 2.32 1l1pA25 MET 46 HG2 -0.00 -0.11 -0.09 -0.04 2.63 2.38 1l1pA25 MET 46 HG3 -0.00 0.25 0.09 -0.04 2.56 2.86 1l1pA25 MET 46 HE3 -0.04 -0.04 -0.02 -0.04 2.10 1.96 1l1pA25 GLY 47 H 0.04 0.11 0.34 -0.55 8.43 8.37 1l1pA25 GLY 47 HA2 0.03 -0.11 0.32 -0.51 4.01 3.73 1l1pA25 GLY 47 HA3 0.02 0.35 0.82 -0.51 4.01 4.70 1l1pA25 GLN 48 H 0.05 -0.12 0.10 -0.55 8.47 7.96 1l1pA25 GLN 48 HA 0.02 0.31 0.90 -0.75 4.36 4.84 1l1pA25 GLN 48 HB2 0.06 0.04 -0.15 -0.04 2.15 2.06 1l1pA25 GLN 48 HB3 0.08 -0.19 0.15 -0.04 2.02 2.02 1l1pA25 GLN 48 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.33 1l1pA25 GLN 48 HG3 0.02 0.02 -0.12 -0.04 2.39 2.27 1l1pA25 GLN 48 HE21 0.00 -0.01 0.10 -0.04 6.97 7.02 1l1pA25 GLN 48 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 1l1pA25 GLY 49 H 0.08 -0.05 0.17 -0.55 8.43 8.09 1l1pA25 GLY 49 HA2 -0.03 0.29 0.83 -0.51 4.01 4.59 1l1pA25 GLY 49 HA3 -0.04 -0.01 0.32 -0.51 4.01 3.77 1l1pA25 ARG 50 H 0.16 -0.06 0.06 -0.55 8.46 8.07 1l1pA25 ARG 50 HA 0.06 0.14 0.28 -0.75 4.34 4.06 1l1pA25 ARG 50 HB2 0.07 0.02 0.12 -0.04 1.90 2.07 1l1pA25 ARG 50 HB3 0.06 0.37 0.11 -0.04 1.80 2.29 1l1pA25 ARG 50 HG2 0.19 0.05 -0.23 -0.04 1.67 1.64 1l1pA25 ARG 50 HG3 0.39 -0.09 -0.04 -0.04 1.67 1.89 1l1pA25 ARG 50 HD2 0.34 -0.12 0.04 -0.04 3.22 3.44 1l1pA25 ARG 50 HD3 0.10 -0.01 0.09 -0.04 3.22 3.37 1l1pA25 MET 51 H 0.08 0.05 0.14 -0.55 8.47 8.19 1l1pA25 MET 51 HA 0.09 -0.08 0.43 -0.75 4.52 4.21 1l1pA25 MET 51 HB2 0.04 -0.00 0.21 -0.04 2.15 2.36 1l1pA25 MET 51 HB3 0.06 0.11 -0.02 -0.04 2.03 2.14 1l1pA25 MET 51 HG2 0.06 -0.07 0.05 -0.04 2.63 2.64 1l1pA25 MET 51 HG3 0.06 0.01 0.25 -0.04 2.56 2.84 1l1pA25 MET 51 HE3 0.12 0.00 -0.44 -0.04 2.10 1.74 1l1pA25 ILE 52 H 0.02 -0.02 0.25 -0.55 8.25 7.95 1l1pA25 ILE 52 HA -0.04 0.24 0.52 -0.75 4.18 4.14 1l1pA25 ILE 52 HB -0.14 -0.12 0.18 -0.04 1.89 1.77 1l1pA25 ILE 52 HG12 -0.26 0.05 0.16 -0.04 1.49 1.39 1l1pA25 ILE 52 HG13 -0.03 -0.24 0.08 -0.04 1.21 0.97 1l1pA25 ILE 52 HG23 -0.16 0.13 0.19 -0.04 0.93 1.04 1l1pA25 ILE 52 HD13 -0.45 0.00 -0.08 -0.04 0.88 0.32 1l1pA25 PRO 53 HA -0.04 0.15 0.31 -0.51 4.44 4.34 1l1pA25 PRO 53 HB2 -0.08 0.04 0.02 -0.04 2.28 2.22 1l1pA25 PRO 53 HB3 -0.05 0.09 0.07 -0.04 2.02 2.09 1l1pA25 PRO 53 HG2 -0.05 0.07 0.10 -0.04 2.03 2.10 1l1pA25 PRO 53 HG3 -0.04 0.10 0.10 -0.04 2.03 2.14 1l1pA25 PRO 53 HD2 -0.09 0.06 0.26 -0.04 3.68 3.87 1l1pA25 PRO 53 HD3 -0.05 0.19 0.26 -0.04 3.65 4.02 1l1pA25 GLY 54 H -0.14 0.07 -0.20 -0.55 8.43 7.62 1l1pA25 GLY 54 HA2 -0.16 0.09 0.41 -0.51 4.01 3.84 1l1pA25 GLY 54 HA3 -0.30 0.16 0.32 -0.51 4.01 3.68 1l1pA25 PHE 55 H -0.10 0.06 -0.19 -0.55 8.34 7.56 1l1pA25 PHE 55 HA 0.06 0.02 0.37 -0.75 4.62 4.31 1l1pA25 PHE 55 HB2 0.01 -0.03 0.03 -0.04 3.15 3.11 1l1pA25 PHE 55 HB3 0.05 0.07 -0.14 -0.04 3.06 3.01 1l1pA25 PHE 55 HD2 0.11 -0.05 -0.06 -0.04 7.28 7.24 1l1pA25 PHE 55 HE2 0.45 0.01 -0.13 -0.04 7.38 7.67 1l1pA25 PHE 55 HZ 0.58 0.05 -0.14 -0.04 7.32 7.76 1l1pA25 GLU 56 H 0.09 0.55 -0.23 -0.55 8.60 8.46 1l1pA25 GLU 56 HA 0.01 0.05 0.08 -0.75 4.29 3.68 1l1pA25 GLU 56 HB2 0.01 0.27 -0.17 -0.04 2.09 2.15 1l1pA25 GLU 56 HB3 -0.03 0.01 -0.18 -0.04 1.99 1.75 1l1pA25 GLU 56 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.27 1l1pA25 GLU 56 HG3 0.01 -0.10 -0.07 -0.04 2.34 2.14 1l1pA25 ASP 57 H -0.04 0.10 -1.17 -0.55 8.40 6.74 1l1pA25 ASP 57 HA -0.11 0.07 0.49 -0.75 4.63 4.33 1l1pA25 ASP 57 HB2 -0.10 0.28 0.23 -0.04 2.71 3.08 1l1pA25 ASP 57 HB3 -0.13 -0.09 0.05 -0.04 2.70 2.49 1l1pA25 GLY 58 H -0.21 0.30 0.07 -0.55 8.43 8.04 1l1pA25 GLY 58 HA2 -0.77 0.10 0.47 -0.51 4.01 3.30 1l1pA25 GLY 58 HA3 -1.60 -0.01 0.25 -0.51 4.01 2.14 1l1pA25 ILE 59 H -0.00 0.25 -0.04 -0.55 8.25 7.91 1l1pA25 ILE 59 HA 0.21 -0.01 0.37 -0.75 4.18 3.99 1l1pA25 ILE 59 HB 0.21 0.07 -0.04 -0.04 1.89 2.09 1l1pA25 ILE 59 HG12 0.46 -0.02 -0.13 -0.04 1.49 1.77 1l1pA25 ILE 59 HG13 0.76 -0.03 -0.19 -0.04 1.21 1.70 1l1pA25 ILE 59 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 1l1pA25 ILE 59 HD13 0.56 -0.01 -0.00 -0.04 0.88 1.39 1l1pA25 LYS 60 H -0.11 0.41 -1.40 -0.55 8.42 6.77 1l1pA25 LYS 60 HA -0.10 0.12 0.20 -0.75 4.32 3.78 1l1pA25 LYS 60 HB2 -0.66 -0.10 0.05 -0.04 1.87 1.12 1l1pA25 LYS 60 HB3 -0.47 -0.06 -0.17 -0.04 1.79 1.05 1l1pA25 LYS 60 HG2 -0.23 0.39 0.06 -0.04 1.46 1.64 1l1pA25 LYS 60 HG3 -0.50 -0.10 0.06 -0.04 1.46 0.88 1l1pA25 LYS 60 HD2 -0.20 -0.11 -0.04 -0.04 1.69 1.30 1l1pA25 LYS 60 HD3 -0.13 0.19 0.08 -0.04 1.68 1.78 1l1pA25 LYS 60 HE2 -0.15 0.01 0.03 -0.04 2.99 2.84 1l1pA25 LYS 60 HE3 -0.21 -0.07 -0.02 -0.04 2.99 2.65 1l1pA25 GLY 61 H 0.10 -0.02 -0.13 -0.55 8.43 7.84 1l1pA25 GLY 61 HA2 0.09 -0.04 0.11 -0.51 4.01 3.66 1l1pA25 GLY 61 HA3 0.03 0.22 0.75 -0.51 4.01 4.50 1l1pA25 HIS 62 H 0.43 -0.10 0.12 -0.55 8.41 8.32 1l1pA25 HIS 62 HA 0.01 0.19 0.93 -0.75 4.63 5.00 1l1pA25 HIS 62 HB2 0.00 0.04 0.06 -0.04 3.26 3.33 1l1pA25 HIS 62 HB3 -0.00 0.06 -0.10 -0.04 3.20 3.11 1l1pA25 HIS 62 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.89 1l1pA25 HIS 62 HE1 -0.13 0.13 0.11 -0.04 7.75 7.82 1l1pA25 LYS 63 H 0.15 -0.09 0.06 -0.55 8.42 7.98 1l1pA25 LYS 63 HA -0.05 0.29 0.91 -0.75 4.32 4.71 1l1pA25 LYS 63 HB2 -0.04 -0.07 0.17 -0.04 1.87 1.89 1l1pA25 LYS 63 HB3 -0.03 0.08 -0.03 -0.04 1.79 1.76 1l1pA25 LYS 63 HG2 -0.17 0.06 -0.04 -0.04 1.46 1.26 1l1pA25 LYS 63 HG3 -0.44 0.04 -0.31 -0.04 1.46 0.71 1l1pA25 LYS 63 HD2 -1.14 -0.06 0.00 -0.04 1.69 0.45 1l1pA25 LYS 63 HD3 -0.18 -0.01 0.01 -0.04 1.68 1.46 1l1pA25 LYS 63 HE2 -0.40 0.03 -0.05 -0.04 2.99 2.53 1l1pA25 LYS 63 HE3 -0.35 0.02 -0.01 -0.04 2.99 2.61 1l1pA25 ALA 64 H 0.02 0.25 -0.15 -0.55 8.40 7.98 1l1pA25 ALA 64 HA 0.04 0.14 0.40 -0.75 4.34 4.17 1l1pA25 ALA 64 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1l1pA25 GLY 65 H 0.05 0.00 -0.30 -0.55 8.43 7.63 1l1pA25 GLY 65 HA2 0.02 0.13 0.51 -0.51 4.01 4.15 1l1pA25 GLY 65 HA3 0.01 0.09 0.89 -0.51 4.01 4.49 1l1pA25 GLU 66 H 0.08 0.05 0.21 -0.55 8.60 8.40 1l1pA25 GLU 66 HA 0.06 0.18 0.78 -0.75 4.29 4.56 1l1pA25 GLU 66 HB2 0.12 0.14 0.11 -0.04 2.09 2.41 1l1pA25 GLU 66 HB3 0.37 -0.16 0.05 -0.04 1.99 2.21 1l1pA25 GLU 66 HG2 0.16 -0.02 0.01 -0.04 2.34 2.45 1l1pA25 GLU 66 HG3 0.21 -0.08 0.05 -0.04 2.34 2.47 1l1pA25 GLU 67 H 0.08 0.19 0.14 -0.55 8.60 8.47 1l1pA25 GLU 67 HA -0.20 0.20 1.07 -0.75 4.29 4.61 1l1pA25 GLU 67 HB2 -0.03 0.06 -0.06 -0.04 2.09 2.02 1l1pA25 GLU 67 HB3 0.00 -0.04 0.18 -0.04 1.99 2.10 1l1pA25 GLU 67 HG2 -0.04 0.03 -0.19 -0.04 2.34 2.10 1l1pA25 GLU 67 HG3 -0.05 0.04 0.00 -0.04 2.34 2.30 1l1pA25 PHE 68 H -0.72 0.72 0.35 -0.55 8.34 8.14 1l1pA25 PHE 68 HA 0.03 0.17 0.85 -0.75 4.62 4.92 1l1pA25 PHE 68 HB2 0.03 -0.02 0.07 -0.04 3.15 3.19 1l1pA25 PHE 68 HB3 0.04 0.05 -0.08 -0.04 3.06 3.03 1l1pA25 PHE 68 HD2 0.05 -0.01 -0.32 -0.04 7.28 6.96 1l1pA25 PHE 68 HE2 0.11 -0.04 -0.15 -0.04 7.38 7.26 1l1pA25 PHE 68 HZ 0.14 -0.02 -0.42 -0.04 7.32 6.98 1l1pA25 THR 69 H 0.21 0.21 0.19 -0.55 8.28 8.34 1l1pA25 THR 69 HA 0.10 0.05 1.22 -0.75 4.39 5.01 1l1pA25 THR 69 HB 0.05 -0.01 0.17 -0.04 4.32 4.48 1l1pA25 THR 69 HG23 0.01 0.07 -0.05 -0.04 1.22 1.20 1l1pA25 ILE 70 H 0.07 0.29 0.32 -0.55 8.25 8.39 1l1pA25 ILE 70 HA -0.04 0.20 1.01 -0.75 4.18 4.59 1l1pA25 ILE 70 HB -0.12 0.05 0.12 -0.04 1.89 1.90 1l1pA25 ILE 70 HG12 -0.29 -0.03 -0.47 -0.04 1.49 0.66 1l1pA25 ILE 70 HG13 -0.09 0.09 -0.34 -0.04 1.21 0.83 1l1pA25 ILE 70 HG23 0.05 -0.07 -0.19 -0.04 0.93 0.69 1l1pA25 ILE 70 HD13 0.29 -0.00 -0.08 -0.04 0.88 1.04 1l1pA25 ASP 71 H -0.17 0.18 0.22 -0.55 8.40 8.09 1l1pA25 ASP 71 HA -0.38 0.11 1.02 -0.75 4.63 4.62 1l1pA25 ASP 71 HB2 -0.16 -0.04 0.10 -0.04 2.71 2.57 1l1pA25 ASP 71 HB3 -0.21 0.10 0.03 -0.04 2.70 2.59 1l1pA25 VAL 72 H -0.60 0.71 0.43 -0.55 8.24 8.24 1l1pA25 VAL 72 HA -0.33 0.05 0.93 -0.75 4.13 4.02 1l1pA25 VAL 72 HB -0.46 -0.08 0.01 -0.04 2.12 1.55 1l1pA25 VAL 72 HG13 -1.02 -0.05 -0.46 -0.04 0.97 -0.60 1l1pA25 VAL 72 HG23 -0.76 0.03 -0.12 -0.04 0.95 0.06 1l1pA25 THR 73 H -0.18 0.15 0.15 -0.55 8.28 7.85 1l1pA25 THR 73 HA 0.11 0.21 0.77 -0.75 4.39 4.72 1l1pA25 THR 73 HB -0.05 -0.04 -0.02 -0.04 4.32 4.17 1l1pA25 THR 73 HG23 0.05 0.01 -0.20 -0.04 1.22 1.04 1l1pA25 PHE 74 H 0.45 0.26 -0.17 -0.55 8.34 8.33 1l1pA25 PHE 74 HA 0.01 0.15 0.71 -0.75 4.62 4.74 1l1pA25 PHE 74 HB2 0.05 -0.24 0.23 -0.04 3.15 3.15 1l1pA25 PHE 74 HB3 0.02 -0.05 0.12 -0.04 3.06 3.11 1l1pA25 PHE 74 HD2 -0.70 0.04 -0.01 -0.04 7.28 6.56 1l1pA25 PHE 74 HE2 -0.33 0.02 -0.07 -0.04 7.38 6.96 1l1pA25 PHE 74 HZ 0.22 0.01 -0.06 -0.04 7.32 7.45 1l1pA25 PRO 75 HA 0.09 0.18 0.39 -0.51 4.44 4.59 1l1pA25 PRO 75 HB2 0.05 -0.14 0.16 -0.04 2.28 2.31 1l1pA25 PRO 75 HB3 0.04 0.15 0.17 -0.04 2.02 2.34 1l1pA25 PRO 75 HG2 0.18 -0.18 0.10 -0.04 2.03 2.09 1l1pA25 PRO 75 HG3 0.07 0.18 0.13 -0.04 2.03 2.36 1l1pA25 PRO 75 HD2 0.07 0.02 0.30 -0.04 3.68 4.03 1l1pA25 PRO 75 HD3 -0.03 0.30 0.32 -0.04 3.65 4.21 1l1pA25 GLU 76 H 0.01 0.20 0.17 -0.55 8.60 8.44 1l1pA25 GLU 76 HA -0.52 0.15 0.50 -0.75 4.29 3.66 1l1pA25 GLU 76 HB2 -0.21 0.07 0.12 -0.04 2.09 2.03 1l1pA25 GLU 76 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 1l1pA25 GLU 76 HG2 -0.02 -0.06 0.10 -0.04 2.34 2.33 1l1pA25 GLU 76 HG3 -0.07 0.03 -0.13 -0.04 2.34 2.13 1l1pA25 GLU 77 H -0.00 -0.09 -0.40 -0.55 8.60 7.56 1l1pA25 GLU 77 HA -0.06 0.22 0.58 -0.75 4.29 4.27 1l1pA25 GLU 77 HB2 0.05 -0.02 -0.02 -0.04 2.09 2.05 1l1pA25 GLU 77 HB3 -0.00 0.09 0.02 -0.04 1.99 2.06 1l1pA25 GLU 77 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.18 1l1pA25 GLU 77 HG3 0.01 -0.09 0.04 -0.04 2.34 2.26 1l1pA25 TYR 78 H 0.23 -0.03 -0.21 -0.55 8.29 7.72 1l1pA25 TYR 78 HA 0.13 0.12 0.33 -0.75 4.56 4.38 1l1pA25 TYR 78 HB2 0.22 0.01 0.11 -0.04 3.06 3.37 1l1pA25 TYR 78 HB3 0.39 -0.18 0.12 -0.04 2.98 3.27 1l1pA25 TYR 78 HD2 0.19 -0.04 -0.15 -0.04 7.15 7.10 1l1pA25 TYR 78 HE2 0.18 -0.08 -0.07 -0.04 6.85 6.85 1l1pA25 HIS 79 H 0.57 0.14 -0.05 -0.55 8.41 8.52 1l1pA25 HIS 79 HA 0.15 -0.24 0.36 -0.75 4.63 4.15 1l1pA25 HIS 79 HB2 0.10 0.18 -0.40 -0.04 3.26 3.11 1l1pA25 HIS 79 HB3 0.08 0.02 0.06 -0.04 3.20 3.32 1l1pA25 HIS 79 HD2 0.16 -0.09 0.09 -0.04 6.97 7.09 1l1pA25 HIS 79 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.74 1l1pA25 ALA 80 H 0.33 -0.09 -0.12 -0.55 8.40 7.97 1l1pA25 ALA 80 HA 0.13 0.31 0.67 -0.75 4.34 4.69 1l1pA25 ALA 80 HB3 0.26 -0.02 0.03 -0.04 1.41 1.63 1l1pA25 GLU 81 H 0.05 0.23 0.16 -0.55 8.60 8.50 1l1pA25 GLU 81 HA 0.01 0.14 0.32 -0.75 4.29 4.00 1l1pA25 GLU 81 HB2 0.02 0.01 0.16 -0.04 2.09 2.25 1l1pA25 GLU 81 HB3 0.01 0.02 -0.02 -0.04 1.99 1.95 1l1pA25 GLU 81 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 1l1pA25 GLU 81 HG3 0.00 0.02 0.10 -0.04 2.34 2.42 1l1pA25 ASN 82 H 0.02 -0.14 -0.68 -0.55 8.53 7.19 1l1pA25 ASN 82 HA -0.05 0.26 0.77 -0.75 4.76 4.99 1l1pA25 ASN 82 HB2 -0.06 -0.01 -0.09 -0.04 2.88 2.67 1l1pA25 ASN 82 HB3 -0.04 0.08 0.01 -0.04 2.79 2.80 1l1pA25 ASN 82 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 1l1pA25 ASN 82 HD22 0.01 0.08 -0.06 -0.04 7.74 7.73 1l1pA25 LEU 83 H -0.07 -0.05 -0.06 -0.55 8.37 7.64 1l1pA25 LEU 83 HA -0.18 0.29 0.74 -0.75 4.35 4.45 1l1pA25 LEU 83 HB2 -0.30 -0.00 0.12 -0.04 1.64 1.43 1l1pA25 LEU 83 HB3 -0.26 0.03 -0.19 -0.04 1.64 1.19 1l1pA25 LEU 83 HG -0.50 0.03 -0.05 -0.04 1.64 1.08 1l1pA25 LEU 83 HD13 -0.22 -0.05 -0.09 -0.04 0.93 0.52 1l1pA25 LEU 83 HD23 -1.93 -0.02 -0.02 -0.04 0.89 -1.12 1l1pA25 LYS 84 H -0.05 0.59 -0.04 -0.55 8.42 8.37 1l1pA25 LYS 84 HA 0.12 -0.49 0.43 -0.75 4.32 3.62 1l1pA25 LYS 84 HB2 -0.25 0.02 -0.12 -0.04 1.87 1.48 1l1pA25 LYS 84 HB3 0.01 0.18 -0.42 -0.04 1.79 1.52 1l1pA25 LYS 84 HG2 -0.09 -0.03 -0.13 -0.04 1.46 1.17 1l1pA25 LYS 84 HG3 -0.17 0.01 -0.13 -0.04 1.46 1.13 1l1pA25 LYS 84 HD2 -0.08 -0.01 -0.10 -0.04 1.69 1.45 1l1pA25 LYS 84 HD3 -0.08 0.01 -0.16 -0.04 1.68 1.41 1l1pA25 LYS 84 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.80 1l1pA25 LYS 84 HE3 -0.01 0.09 -0.33 -0.04 2.99 2.69 1l1pA25 GLY 85 H 0.31 -0.13 0.20 -0.55 8.43 8.27 1l1pA25 GLY 85 HA2 0.31 0.26 0.35 -0.51 4.01 4.42 1l1pA25 GLY 85 HA3 0.15 0.03 0.37 -0.51 4.01 4.05 1l1pA25 LYS 86 H 0.08 0.05 -0.02 -0.55 8.42 7.98 1l1pA25 LYS 86 HA 0.12 0.21 0.80 -0.75 4.32 4.69 1l1pA25 LYS 86 HB2 -0.10 0.38 0.14 -0.04 1.87 2.25 1l1pA25 LYS 86 HB3 0.33 -0.12 0.15 -0.04 1.79 2.10 1l1pA25 LYS 86 HG2 0.04 -0.17 -0.01 -0.04 1.46 1.28 1l1pA25 LYS 86 HG3 0.15 0.04 -0.02 -0.04 1.46 1.60 1l1pA25 LYS 86 HD2 -0.19 -0.14 0.02 -0.04 1.69 1.35 1l1pA25 LYS 86 HD3 -0.15 -0.03 -0.02 -0.04 1.68 1.43 1l1pA25 LYS 86 HE2 -0.02 -0.02 -0.58 -0.04 2.99 2.33 1l1pA25 LYS 86 HE3 -0.10 -0.10 -0.59 -0.04 2.99 2.16 1l1pA25 ALA 87 H 0.12 0.34 0.08 -0.55 8.40 8.39 1l1pA25 ALA 87 HA 0.08 -0.01 0.83 -0.75 4.34 4.48 1l1pA25 ALA 87 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1l1pA25 ALA 88 H -0.05 0.43 0.39 -0.55 8.40 8.62 1l1pA25 ALA 88 HA -0.12 0.11 0.94 -0.75 4.34 4.51 1l1pA25 ALA 88 HB3 -0.33 0.09 -0.05 -0.04 1.41 1.08 1l1pA25 LYS 89 H -0.32 0.77 0.49 -0.55 8.42 8.81 1l1pA25 LYS 89 HA -0.63 -0.02 1.11 -0.75 4.32 4.03 1l1pA25 LYS 89 HB2 -0.14 -0.02 0.11 -0.04 1.87 1.78 1l1pA25 LYS 89 HB3 -0.18 0.01 0.01 -0.04 1.79 1.59 1l1pA25 LYS 89 HG2 -0.14 -0.03 -0.04 -0.04 1.46 1.21 1l1pA25 LYS 89 HG3 -0.23 0.02 -0.30 -0.04 1.46 0.91 1l1pA25 LYS 89 HD2 -0.11 -0.01 -0.09 -0.04 1.69 1.45 1l1pA25 LYS 89 HD3 -0.10 0.12 0.09 -0.04 1.68 1.76 1l1pA25 LYS 89 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1l1pA25 LYS 89 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.81 1l1pA25 PHE 90 H -0.51 0.50 0.34 -0.55 8.34 8.12 1l1pA25 PHE 90 HA -0.10 0.19 0.72 -0.75 4.62 4.68 1l1pA25 PHE 90 HB2 -0.40 -0.06 -0.28 -0.04 3.15 2.37 1l1pA25 PHE 90 HB3 -0.07 -0.02 -0.23 -0.04 3.06 2.70 1l1pA25 PHE 90 HD2 -0.62 0.16 -0.46 -0.04 7.28 6.32 1l1pA25 PHE 90 HE2 -1.08 -0.04 -0.25 -0.04 7.38 5.97 1l1pA25 PHE 90 HZ 0.02 -0.02 -0.17 -0.04 7.32 7.11 1l1pA25 ALA 91 H 0.23 0.23 0.04 -0.55 8.40 8.35 1l1pA25 ALA 91 HA 0.06 -0.00 1.22 -0.75 4.34 4.87 1l1pA25 ALA 91 HB3 0.05 0.05 0.15 -0.04 1.41 1.62 1l1pA25 ILE 92 H 0.03 0.04 0.18 -0.55 8.25 7.95 1l1pA25 ILE 92 HA 0.22 0.16 0.73 -0.75 4.18 4.53 1l1pA25 ILE 92 HB 0.23 -0.05 -0.03 -0.04 1.89 2.00 1l1pA25 ILE 92 HG12 0.62 -0.03 -0.18 -0.04 1.49 1.86 1l1pA25 ILE 92 HG13 0.73 0.03 -0.24 -0.04 1.21 1.70 1l1pA25 ILE 92 HG23 0.08 -0.06 -0.32 -0.04 0.93 0.59 1l1pA25 ILE 92 HD13 0.01 -0.04 -0.35 -0.04 0.88 0.47 1l1pA25 ASN 93 H -0.02 0.15 0.14 -0.55 8.53 8.25 1l1pA25 ASN 93 HA -0.37 0.11 1.10 -0.75 4.76 4.84 1l1pA25 ASN 93 HB2 -0.04 0.11 0.37 -0.04 2.88 3.28 1l1pA25 ASN 93 HB3 -0.05 0.06 0.18 -0.04 2.79 2.94 1l1pA25 ASN 93 HD21 -0.07 0.05 -0.36 -0.04 7.03 6.60 1l1pA25 ASN 93 HD22 -0.06 -0.07 -0.11 -0.04 7.74 7.47 1l1pA25 LEU 94 H -0.01 0.10 0.05 -0.55 8.37 7.96 1l1pA25 LEU 94 HA 0.13 0.02 0.45 -0.75 4.35 4.20 1l1pA25 LEU 94 HB2 0.54 -0.00 0.06 -0.04 1.64 2.20 1l1pA25 LEU 94 HB3 0.21 0.16 0.21 -0.04 1.64 2.18 1l1pA25 LEU 94 HG 0.11 0.04 -0.13 -0.04 1.64 1.62 1l1pA25 LEU 94 HD13 0.16 -0.01 -0.17 -0.04 0.93 0.88 1l1pA25 LEU 94 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.91 1l1pA25 LYS 95 H 0.05 0.12 0.10 -0.55 8.42 8.14 1l1pA25 LYS 95 HA 0.02 0.06 0.71 -0.75 4.32 4.36 1l1pA25 LYS 95 HB2 0.00 0.32 0.17 -0.04 1.87 2.32 1l1pA25 LYS 95 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.84 1l1pA25 LYS 95 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 1l1pA25 LYS 95 HG3 0.01 0.27 -0.35 -0.04 1.46 1.34 1l1pA25 LYS 95 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.60 1l1pA25 LYS 95 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.51 1l1pA25 LYS 95 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1l1pA25 LYS 95 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.97 1l1pA25 LYS 96 H -0.02 0.22 0.19 -0.55 8.42 8.25 1l1pA25 LYS 96 HA -0.01 0.13 0.51 -0.75 4.32 4.19 1l1pA25 LYS 96 HB2 -0.05 -0.02 0.20 -0.04 1.87 1.95 1l1pA25 LYS 96 HB3 -0.07 0.02 0.06 -0.04 1.79 1.76 1l1pA25 LYS 96 HG2 -0.04 0.07 -0.04 -0.04 1.46 1.41 1l1pA25 LYS 96 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.39 1l1pA25 LYS 96 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.57 1l1pA25 LYS 96 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.57 1l1pA25 LYS 96 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.89 1l1pA25 LYS 96 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1l1pA25 VAL 97 H 0.01 0.32 0.19 -0.55 8.24 8.21 1l1pA25 VAL 97 HA -0.00 0.06 0.89 -0.75 4.13 4.32 1l1pA25 VAL 97 HB 0.04 -0.16 -0.14 -0.04 2.12 1.82 1l1pA25 VAL 97 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1l1pA25 VAL 97 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.70 1l1pA25 GLU 98 H 0.00 0.31 0.07 -0.55 8.60 8.43 1l1pA25 GLU 98 HA 0.03 0.35 0.66 -0.75 4.29 4.58 1l1pA25 GLU 98 HB2 0.01 -0.05 -0.13 -0.04 2.09 1.88 1l1pA25 GLU 98 HB3 0.04 -0.02 -0.31 -0.04 1.99 1.67 1l1pA25 GLU 98 HG2 0.01 0.02 -0.13 -0.04 2.34 2.21 1l1pA25 GLU 98 HG3 -0.00 -0.17 -0.73 -0.04 2.34 1.39 1l1pA25 GLU 99 H 0.05 0.08 0.03 -0.55 8.60 8.20 1l1pA25 GLU 99 HA 0.06 0.10 0.78 -0.75 4.29 4.48 1l1pA25 GLU 99 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 1l1pA25 GLU 99 HB3 0.04 -0.08 0.30 -0.04 1.99 2.21 1l1pA25 GLU 99 HG2 0.04 0.01 -0.06 -0.04 2.34 2.28 1l1pA25 GLU 99 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.28 1l1pA25 ARG 100 H 0.13 0.09 0.22 -0.55 8.46 8.35 1l1pA25 ARG 100 HA 0.24 -0.05 0.33 -0.75 4.34 4.10 1l1pA25 ARG 100 HB2 0.28 -0.09 0.08 -0.04 1.90 2.13 1l1pA25 ARG 100 HB3 0.53 0.04 0.09 -0.04 1.80 2.41 1l1pA25 ARG 100 HG2 0.24 -0.06 -0.45 -0.04 1.67 1.36 1l1pA25 ARG 100 HG3 0.12 0.21 0.07 -0.04 1.67 2.03 1l1pA25 ARG 100 HD2 -0.07 -0.12 -0.10 -0.04 3.22 2.89 1l1pA25 ARG 100 HD3 0.09 -0.00 -0.23 -0.04 3.22 3.04 1l1pA25 GLU 101 H -0.01 -0.00 -0.03 -0.55 8.60 8.01 1l1pA25 GLU 101 HA -0.04 0.09 0.35 -0.75 4.29 3.94 1l1pA25 GLU 101 HB2 0.02 0.23 -0.37 -0.04 2.09 1.93 1l1pA25 GLU 101 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 1l1pA25 GLU 101 HG2 -0.02 -0.02 -0.09 -0.04 2.34 2.16 1l1pA25 GLU 101 HG3 -0.01 0.06 0.09 -0.04 2.34 2.44 1l1pA25 LEU 102 H -0.17 0.13 0.08 -0.55 8.37 7.85 1l1pA25 LEU 102 HA -0.22 0.15 0.53 -0.75 4.35 4.06 1l1pA25 LEU 102 HB2 -0.24 -0.04 0.12 -0.04 1.64 1.44 1l1pA25 LEU 102 HB3 -0.22 0.08 -0.10 -0.04 1.64 1.37 1l1pA25 LEU 102 HG -0.54 0.14 0.06 -0.04 1.64 1.25 1l1pA25 LEU 102 HD13 -1.04 -0.04 0.01 -0.04 0.93 -0.18 1l1pA25 LEU 102 HD23 -0.49 -0.00 -0.00 -0.04 0.89 0.35 1l1pA25 PRO 103 HA -0.05 0.00 0.44 -0.51 4.44 4.32 1l1pA25 PRO 103 HB2 -0.04 0.12 0.03 -0.04 2.28 2.34 1l1pA25 PRO 103 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 1l1pA25 PRO 103 HG2 -0.07 0.02 0.11 -0.04 2.03 2.05 1l1pA25 PRO 103 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 1l1pA25 PRO 103 HD2 -0.14 0.05 0.18 -0.04 3.68 3.72 1l1pA25 PRO 103 HD3 -0.09 0.24 0.23 -0.04 3.65 3.99 1l1pA25 GLU 104 H -0.05 0.18 0.26 -0.55 8.60 8.44 1l1pA25 GLU 104 HA -0.05 0.10 0.45 -0.75 4.29 4.04 1l1pA25 GLU 104 HB2 -0.04 0.04 0.16 -0.04 2.09 2.21 1l1pA25 GLU 104 HB3 -0.03 -0.01 -0.02 -0.04 1.99 1.88 1l1pA25 GLU 104 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1l1pA25 GLU 104 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 1l1pA25 LEU 105 H -0.03 0.03 -0.06 -0.55 8.37 7.76 1l1pA25 LEU 105 HA -0.02 0.19 0.85 -0.75 4.35 4.61 1l1pA25 LEU 105 HB2 -0.02 -0.05 0.08 -0.04 1.64 1.62 1l1pA25 LEU 105 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.51 1l1pA25 LEU 105 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1l1pA25 LEU 105 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1l1pA25 LEU 105 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 1l1pA25 THR 106 H -0.02 0.25 0.03 -0.55 8.28 7.99 1l1pA25 THR 106 HA -0.02 0.19 0.48 -0.75 4.39 4.29 1l1pA25 THR 106 HB -0.02 -0.01 0.02 -0.04 4.32 4.27 1l1pA25 THR 106 HG23 -0.02 0.06 -0.08 -0.04 1.22 1.14