============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 18 0.900 -16.982 -20.312 -11.070 -99.200 -91.000 TRP 29 1.040 -19.785 -5.229 -13.031 -99.200 -91.000 TRP6 29 1.020 -18.466 -3.859 -14.413 -99.200 -91.000 HIS 32 0.900 -26.884 -2.955 -19.553 -99.200 -91.000 HIS 37 0.900 -30.478 -19.614 -23.302 -99.200 -91.000 PHE 47 1.000 -13.594 -29.062 -21.002 -99.200 -91.000 HIS 66 0.900 -7.586 -21.505 -19.856 -99.200 -91.000 TYR 70 0.840 -15.360 -25.753 -12.482 -99.200 -91.000 HIS 89 0.900 -15.821 4.098 -20.973 -99.200 -91.000 PHE 105 1.000 -10.915 9.321 10.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4sA12 THR 1 HA -0.01 -0.05 0.15 -0.75 4.39 3.73 1l4sA12 THR 1 HB -0.03 0.01 0.04 -0.04 4.32 4.30 1l4sA12 THR 1 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 1l4sA12 MET 2 H -0.00 0.10 0.03 -0.55 8.47 8.05 1l4sA12 MET 2 HA -0.00 0.06 0.38 -0.75 4.52 4.21 1l4sA12 MET 2 HB2 0.01 0.03 0.07 -0.04 2.15 2.21 1l4sA12 MET 2 HB3 0.00 -0.05 0.08 -0.04 2.03 2.03 1l4sA12 MET 2 HG2 0.02 0.02 -0.12 -0.04 2.63 2.50 1l4sA12 MET 2 HG3 0.01 -0.00 -0.11 -0.04 2.56 2.41 1l4sA12 MET 2 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.92 1l4sA12 ASN 3 H -0.03 0.35 0.20 -0.55 8.53 8.51 1l4sA12 ASN 3 HA -0.02 0.10 0.86 -0.75 4.76 4.94 1l4sA12 ASN 3 HB2 -0.19 0.24 0.14 -0.04 2.88 3.03 1l4sA12 ASN 3 HB3 -0.28 -0.10 0.15 -0.04 2.79 2.52 1l4sA12 ASN 3 HD21 -0.47 0.01 -0.02 -0.04 7.03 6.52 1l4sA12 ASN 3 HD22 -0.08 -0.04 -0.03 -0.04 7.74 7.55 1l4sA12 ILE 4 H 0.02 0.19 0.15 -0.55 8.25 8.07 1l4sA12 ILE 4 HA 0.07 0.25 1.00 -0.75 4.18 4.74 1l4sA12 ILE 4 HB 0.02 -0.05 0.08 -0.04 1.89 1.89 1l4sA12 ILE 4 HG12 0.02 0.04 -0.22 -0.04 1.49 1.29 1l4sA12 ILE 4 HG13 0.02 0.05 -0.23 -0.04 1.21 1.01 1l4sA12 ILE 4 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 1l4sA12 ILE 4 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.72 1l4sA12 THR 5 H 0.06 0.70 0.39 -0.55 8.28 8.88 1l4sA12 THR 5 HA 0.04 0.15 0.93 -0.75 4.39 4.75 1l4sA12 THR 5 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 1l4sA12 THR 5 HG23 0.13 0.00 -0.12 -0.04 1.22 1.19 1l4sA12 SER 6 H 0.01 0.30 0.22 -0.55 8.46 8.45 1l4sA12 SER 6 HA 0.00 0.10 0.73 -0.75 4.49 4.57 1l4sA12 SER 6 HB2 0.01 0.18 0.22 -0.04 3.95 4.32 1l4sA12 SER 6 HB3 0.00 0.03 -0.23 -0.04 3.93 3.69 1l4sA12 LYS 7 H 0.00 0.28 0.20 -0.55 8.42 8.35 1l4sA12 LYS 7 HA 0.00 0.22 0.83 -0.75 4.32 4.63 1l4sA12 LYS 7 HB2 -0.00 -0.01 0.18 -0.04 1.87 1.99 1l4sA12 LYS 7 HB3 -0.00 0.03 0.25 -0.04 1.79 2.04 1l4sA12 LYS 7 HG2 -0.00 0.06 -0.02 -0.04 1.46 1.46 1l4sA12 LYS 7 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1l4sA12 LYS 7 HD2 -0.00 0.02 0.05 -0.04 1.69 1.71 1l4sA12 LYS 7 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1l4sA12 LYS 7 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1l4sA12 LYS 7 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1l4sA12 GLN 8 H 0.01 0.07 -0.45 -0.55 8.47 7.56 1l4sA12 GLN 8 HA 0.02 0.20 0.80 -0.75 4.36 4.62 1l4sA12 GLN 8 HB2 0.03 -0.07 -0.13 -0.04 2.15 1.94 1l4sA12 GLN 8 HB3 0.06 -0.00 -0.10 -0.04 2.02 1.93 1l4sA12 GLN 8 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 1l4sA12 GLN 8 HG3 0.01 0.10 0.14 -0.04 2.39 2.60 1l4sA12 GLN 8 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 1l4sA12 GLN 8 HE22 -0.02 0.23 0.10 -0.04 7.69 7.95 1l4sA12 MET 9 H 0.02 0.01 0.06 -0.55 8.47 8.01 1l4sA12 MET 9 HA 0.01 0.24 0.90 -0.75 4.52 4.92 1l4sA12 MET 9 HB2 -0.01 0.03 -0.02 -0.04 2.15 2.11 1l4sA12 MET 9 HB3 -0.01 -0.04 0.15 -0.04 2.03 2.09 1l4sA12 MET 9 HG2 0.05 0.07 -0.11 -0.04 2.63 2.59 1l4sA12 MET 9 HG3 0.06 -0.12 -0.30 -0.04 2.56 2.16 1l4sA12 MET 9 HE3 0.07 -0.00 -0.09 -0.04 2.10 2.04 1l4sA12 GLU 10 H -0.00 0.10 0.14 -0.55 8.60 8.29 1l4sA12 GLU 10 HA 0.00 0.25 0.85 -0.75 4.29 4.64 1l4sA12 GLU 10 HB2 0.00 0.05 0.00 -0.04 2.09 2.10 1l4sA12 GLU 10 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.91 1l4sA12 GLU 10 HG2 0.00 0.10 -0.08 -0.04 2.34 2.32 1l4sA12 GLU 10 HG3 0.00 -0.03 0.15 -0.04 2.34 2.42 1l4sA12 ILE 11 H 0.00 0.20 0.13 -0.55 8.25 8.03 1l4sA12 ILE 11 HA -0.01 0.06 0.69 -0.75 4.18 4.16 1l4sA12 ILE 11 HB 0.00 0.01 0.18 -0.04 1.89 2.04 1l4sA12 ILE 11 HG12 0.01 -0.11 0.05 -0.04 1.49 1.40 1l4sA12 ILE 11 HG13 0.01 0.14 0.10 -0.04 1.21 1.42 1l4sA12 ILE 11 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 1l4sA12 ILE 11 HD13 0.00 -0.03 -0.26 -0.04 0.88 0.56 1l4sA12 THR 12 H -0.02 0.16 0.20 -0.55 8.28 8.07 1l4sA12 THR 12 HA 0.01 0.32 0.82 -0.75 4.39 4.78 1l4sA12 THR 12 HB 0.01 0.06 0.12 -0.04 4.32 4.48 1l4sA12 THR 12 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.11 1l4sA12 PRO 13 HA 0.02 0.12 0.37 -0.51 4.44 4.44 1l4sA12 PRO 13 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 1l4sA12 PRO 13 HB3 0.02 0.10 0.12 -0.04 2.02 2.21 1l4sA12 PRO 13 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1l4sA12 PRO 13 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 1l4sA12 PRO 13 HD2 0.01 0.08 0.22 -0.04 3.68 3.96 1l4sA12 PRO 13 HD3 0.01 0.26 0.28 -0.04 3.65 4.16 1l4sA12 ALA 14 H 0.03 0.08 -0.51 -0.55 8.40 7.45 1l4sA12 ALA 14 HA 0.06 0.18 0.53 -0.75 4.34 4.35 1l4sA12 ALA 14 HB3 0.08 0.03 0.04 -0.04 1.41 1.52 1l4sA12 ILE 15 H 0.03 0.14 -0.06 -0.55 8.25 7.81 1l4sA12 ILE 15 HA 0.04 0.08 0.48 -0.75 4.18 4.02 1l4sA12 ILE 15 HB -0.03 0.05 0.13 -0.04 1.89 2.00 1l4sA12 ILE 15 HG12 -0.33 0.02 0.02 -0.04 1.49 1.16 1l4sA12 ILE 15 HG13 -0.04 -0.12 0.08 -0.04 1.21 1.09 1l4sA12 ILE 15 HG23 -0.10 0.01 -0.01 -0.04 0.93 0.80 1l4sA12 ILE 15 HD13 -0.11 0.00 0.09 -0.04 0.88 0.83 1l4sA12 ARG 16 H 0.03 0.39 -0.26 -0.55 8.46 8.07 1l4sA12 ARG 16 HA 0.02 0.11 0.45 -0.75 4.34 4.17 1l4sA12 ARG 16 HB2 0.02 -0.05 0.06 -0.04 1.90 1.89 1l4sA12 ARG 16 HB3 0.02 0.05 -0.07 -0.04 1.80 1.77 1l4sA12 ARG 16 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 1l4sA12 ARG 16 HG3 0.01 -0.05 -0.15 -0.04 1.67 1.44 1l4sA12 ARG 16 HD2 0.01 -0.04 -0.19 -0.04 3.22 2.96 1l4sA12 ARG 16 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 1l4sA12 GLN 17 H 0.05 0.46 -0.19 -0.55 8.47 8.24 1l4sA12 GLN 17 HA 0.03 0.05 0.44 -0.75 4.36 4.13 1l4sA12 GLN 17 HB2 0.03 0.02 0.15 -0.04 2.15 2.31 1l4sA12 GLN 17 HB3 0.06 0.03 0.23 -0.04 2.02 2.30 1l4sA12 GLN 17 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 1l4sA12 GLN 17 HG3 0.03 -0.00 0.01 -0.04 2.39 2.38 1l4sA12 GLN 17 HE21 0.03 -0.03 -0.18 -0.04 6.97 6.75 1l4sA12 GLN 17 HE22 0.07 -0.01 -0.12 -0.04 7.69 7.59 1l4sA12 HIS 18 H 0.16 0.48 -0.27 -0.55 8.41 8.23 1l4sA12 HIS 18 HA 0.04 0.05 0.39 -0.75 4.63 4.36 1l4sA12 HIS 18 HB2 0.12 0.02 0.11 -0.04 3.26 3.47 1l4sA12 HIS 18 HB3 0.07 -0.01 0.18 -0.04 3.20 3.39 1l4sA12 HIS 18 HD2 0.03 -0.00 -0.11 -0.04 6.97 6.84 1l4sA12 HIS 18 HE1 0.04 0.00 -0.06 -0.04 7.75 7.70 1l4sA12 VAL 19 H 0.12 0.44 -0.14 -0.55 8.24 8.10 1l4sA12 VAL 19 HA -0.12 0.03 0.35 -0.75 4.13 3.63 1l4sA12 VAL 19 HB 0.02 0.07 0.07 -0.04 2.12 2.23 1l4sA12 VAL 19 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1l4sA12 VAL 19 HG23 0.09 -0.01 0.05 -0.04 0.95 1.03 1l4sA12 ALA 20 H 0.01 0.60 -0.21 -0.55 8.40 8.25 1l4sA12 ALA 20 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1l4sA12 ALA 20 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1l4sA12 ASP 21 H -0.02 0.76 -0.24 -0.55 8.40 8.34 1l4sA12 ASP 21 HA -0.01 -0.02 0.41 -0.75 4.63 4.25 1l4sA12 ASP 21 HB2 -0.01 -0.09 0.08 -0.04 2.71 2.64 1l4sA12 ASP 21 HB3 -0.01 0.15 0.16 -0.04 2.70 2.97 1l4sA12 ARG 22 H -0.10 0.41 -0.39 -0.55 8.46 7.83 1l4sA12 ARG 22 HA -0.06 0.03 0.48 -0.75 4.34 4.03 1l4sA12 ARG 22 HB2 -0.12 0.20 0.13 -0.04 1.90 2.07 1l4sA12 ARG 22 HB3 -0.10 -0.06 0.03 -0.04 1.80 1.63 1l4sA12 ARG 22 HG2 -0.31 0.21 0.03 -0.04 1.67 1.56 1l4sA12 ARG 22 HG3 -0.23 -0.07 -0.02 -0.04 1.67 1.30 1l4sA12 ARG 22 HD2 -0.09 -0.00 0.01 -0.04 3.22 3.09 1l4sA12 ARG 22 HD3 -0.11 -0.01 -0.10 -0.04 3.22 2.96 1l4sA12 LEU 23 H -0.03 0.35 -0.29 -0.55 8.37 7.86 1l4sA12 LEU 23 HA 0.01 0.04 0.47 -0.75 4.35 4.11 1l4sA12 LEU 23 HB2 0.01 0.05 0.19 -0.04 1.64 1.85 1l4sA12 LEU 23 HB3 0.02 -0.02 0.04 -0.04 1.64 1.63 1l4sA12 LEU 23 HG -0.01 0.09 0.11 -0.04 1.64 1.79 1l4sA12 LEU 23 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 1l4sA12 LEU 23 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 1l4sA12 ALA 24 H 0.01 0.51 0.03 -0.55 8.40 8.40 1l4sA12 ALA 24 HA 0.02 0.07 0.31 -0.75 4.34 3.99 1l4sA12 ALA 24 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1l4sA12 LYS 25 H 0.02 0.19 -0.71 -0.55 8.42 7.35 1l4sA12 LYS 25 HA 0.04 0.04 0.53 -0.75 4.32 4.17 1l4sA12 LYS 25 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 1l4sA12 LYS 25 HB3 0.00 0.07 0.13 -0.04 1.79 1.95 1l4sA12 LYS 25 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.35 1l4sA12 LYS 25 HG3 0.05 0.00 -0.26 -0.04 1.46 1.21 1l4sA12 LYS 25 HD2 0.06 -0.05 0.04 -0.04 1.69 1.70 1l4sA12 LYS 25 HD3 0.04 0.03 0.15 -0.04 1.68 1.86 1l4sA12 LYS 25 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 1l4sA12 LYS 25 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1l4sA12 LEU 26 H 0.07 0.37 -0.34 -0.55 8.37 7.93 1l4sA12 LEU 26 HA 0.44 0.02 0.51 -0.75 4.35 4.56 1l4sA12 LEU 26 HB2 0.12 0.16 0.30 -0.04 1.64 2.18 1l4sA12 LEU 26 HB3 0.37 -0.20 0.15 -0.04 1.64 1.92 1l4sA12 LEU 26 HG -0.03 0.11 0.07 -0.04 1.64 1.75 1l4sA12 LEU 26 HD13 -0.11 -0.05 -0.04 -0.04 0.93 0.69 1l4sA12 LEU 26 HD23 -0.56 -0.02 -0.04 -0.04 0.89 0.23 1l4sA12 GLU 27 H 0.14 0.58 -0.16 -0.55 8.60 8.61 1l4sA12 GLU 27 HA 0.03 0.15 0.37 -0.75 4.29 4.09 1l4sA12 GLU 27 HB2 0.02 0.09 0.12 -0.04 2.09 2.28 1l4sA12 GLU 27 HB3 -0.04 -0.04 -0.04 -0.04 1.99 1.82 1l4sA12 GLU 27 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.34 1l4sA12 GLU 27 HG3 0.01 0.12 0.04 -0.04 2.34 2.46 1l4sA12 LYS 28 H -0.18 0.10 -0.14 -0.55 8.42 7.65 1l4sA12 LYS 28 HA -0.38 0.18 0.55 -0.75 4.32 3.91 1l4sA12 LYS 28 HB2 -0.78 0.06 0.16 -0.04 1.87 1.27 1l4sA12 LYS 28 HB3 -0.38 -0.04 0.06 -0.04 1.79 1.39 1l4sA12 LYS 28 HG2 -0.76 -0.05 -0.04 -0.04 1.46 0.56 1l4sA12 LYS 28 HG3 -1.37 0.04 0.02 -0.04 1.46 0.11 1l4sA12 LYS 28 HD2 -0.19 -0.01 0.03 -0.04 1.69 1.48 1l4sA12 LYS 28 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.68 1l4sA12 LYS 28 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1l4sA12 LYS 28 HE3 0.25 0.01 0.00 -0.04 2.99 3.21 1l4sA12 TRP 29 H -0.08 0.39 -1.04 -0.55 7.97 6.69 1l4sA12 TRP 29 HA -0.09 0.15 0.59 -0.75 4.62 4.51 1l4sA12 TRP 29 HB2 -0.03 -0.04 0.06 -0.04 3.23 3.19 1l4sA12 TRP 29 HB3 -0.03 -0.03 -0.05 -0.04 3.23 3.08 1l4sA12 TRP 29 HD1 -0.03 -0.17 -0.23 -0.04 7.22 6.75 1l4sA12 TRP 29 HE1 -0.02 -0.02 -0.08 -0.04 10.20 10.04 1l4sA12 TRP 29 HE3 -0.05 -0.09 -0.02 -0.04 7.59 7.40 1l4sA12 TRP 29 HZ2 -0.02 -0.06 -0.03 -0.04 7.44 7.29 1l4sA12 TRP 29 HZ3 -0.05 -0.05 -0.36 -0.04 7.13 6.63 1l4sA12 TRP 29 HH2 -0.03 -0.05 0.01 -0.04 7.19 7.08 1l4sA12 GLN 30 H 0.26 0.36 0.10 -0.55 8.47 8.64 1l4sA12 GLN 30 HA 0.13 -0.08 0.42 -0.75 4.36 4.09 1l4sA12 GLN 30 HB2 0.09 0.20 0.21 -0.04 2.15 2.61 1l4sA12 GLN 30 HB3 0.07 -0.02 0.02 -0.04 2.02 2.05 1l4sA12 GLN 30 HG2 0.11 -0.06 -0.02 -0.04 2.40 2.38 1l4sA12 GLN 30 HG3 0.10 0.06 0.09 -0.04 2.39 2.60 1l4sA12 GLN 30 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 1l4sA12 GLN 30 HE22 0.02 -0.04 -0.06 -0.04 7.69 7.56 1l4sA12 THR 31 H 0.10 0.01 0.29 -0.55 8.28 8.13 1l4sA12 THR 31 HA 0.03 0.13 0.61 -0.75 4.39 4.40 1l4sA12 THR 31 HB -0.06 0.07 -0.48 -0.04 4.32 3.81 1l4sA12 THR 31 HG23 -0.08 -0.04 -0.14 -0.04 1.22 0.92 1l4sA12 HIS 32 H 0.09 0.20 0.17 -0.55 8.41 8.32 1l4sA12 HIS 32 HA 0.01 0.22 0.75 -0.75 4.63 4.85 1l4sA12 HIS 32 HB2 0.01 -0.05 0.21 -0.04 3.26 3.40 1l4sA12 HIS 32 HB3 0.00 0.04 0.08 -0.04 3.20 3.28 1l4sA12 HIS 32 HD2 0.04 -0.11 -0.22 -0.04 6.97 6.64 1l4sA12 HIS 32 HE1 0.03 0.06 -0.08 -0.04 7.75 7.72 1l4sA12 LEU 33 H 0.14 0.08 -0.63 -0.55 8.37 7.41 1l4sA12 LEU 33 HA 0.01 0.24 0.72 -0.75 4.35 4.56 1l4sA12 LEU 33 HB2 0.07 0.04 -0.10 -0.04 1.64 1.60 1l4sA12 LEU 33 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.55 1l4sA12 LEU 33 HG 0.24 -0.21 -0.09 -0.04 1.64 1.54 1l4sA12 LEU 33 HD13 0.10 0.01 -0.10 -0.04 0.93 0.89 1l4sA12 LEU 33 HD23 0.13 0.04 -0.24 -0.04 0.89 0.77 1l4sA12 ILE 34 H 0.00 0.24 0.05 -0.55 8.25 8.00 1l4sA12 ILE 34 HA 0.01 0.13 0.84 -0.75 4.18 4.41 1l4sA12 ILE 34 HB -0.00 0.04 0.17 -0.04 1.89 2.05 1l4sA12 ILE 34 HG12 0.01 0.11 -0.20 -0.04 1.49 1.36 1l4sA12 ILE 34 HG13 -0.00 0.01 -0.50 -0.04 1.21 0.68 1l4sA12 ILE 34 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1l4sA12 ILE 34 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 1l4sA12 ASN 35 H 0.00 0.17 0.01 -0.55 8.53 8.17 1l4sA12 ASN 35 HA -0.02 0.14 0.39 -0.75 4.76 4.51 1l4sA12 ASN 35 HB2 -0.01 0.16 0.17 -0.04 2.88 3.16 1l4sA12 ASN 35 HB3 -0.04 -0.01 0.16 -0.04 2.79 2.87 1l4sA12 ASN 35 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1l4sA12 ASN 35 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.64 1l4sA12 PRO 36 HA 0.03 0.09 0.57 -0.51 4.44 4.62 1l4sA12 PRO 36 HB2 0.03 0.00 -0.06 -0.04 2.28 2.21 1l4sA12 PRO 36 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 1l4sA12 PRO 36 HG2 0.01 -0.04 -0.18 -0.04 2.03 1.78 1l4sA12 PRO 36 HG3 0.02 0.01 -0.11 -0.04 2.03 1.91 1l4sA12 PRO 36 HD2 -0.01 0.28 -0.03 -0.04 3.68 3.89 1l4sA12 PRO 36 HD3 0.01 -0.01 -0.07 -0.04 3.65 3.54 1l4sA12 HIS 37 H 0.10 0.56 0.37 -0.55 8.41 8.90 1l4sA12 HIS 37 HA 0.00 0.17 1.00 -0.75 4.63 5.05 1l4sA12 HIS 37 HB2 0.00 0.08 -0.05 -0.04 3.26 3.25 1l4sA12 HIS 37 HB3 0.00 -0.09 0.07 -0.04 3.20 3.14 1l4sA12 HIS 37 HD2 0.00 0.08 0.08 -0.04 6.97 7.09 1l4sA12 HIS 37 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 1l4sA12 ILE 38 H 0.27 0.72 0.39 -0.55 8.25 9.07 1l4sA12 ILE 38 HA 0.04 0.18 1.24 -0.75 4.18 4.88 1l4sA12 ILE 38 HB 0.05 -0.07 0.13 -0.04 1.89 1.96 1l4sA12 ILE 38 HG12 0.06 0.06 -0.17 -0.04 1.49 1.39 1l4sA12 ILE 38 HG13 0.03 -0.04 -0.15 -0.04 1.21 1.01 1l4sA12 ILE 38 HG23 0.02 0.01 -0.05 -0.04 0.93 0.87 1l4sA12 ILE 38 HD13 0.04 0.03 -0.21 -0.04 0.88 0.69 1l4sA12 ILE 39 H -0.00 0.88 0.45 -0.55 8.25 9.03 1l4sA12 ILE 39 HA -0.02 0.32 1.13 -0.75 4.18 4.86 1l4sA12 ILE 39 HB -0.04 -0.07 0.05 -0.04 1.89 1.79 1l4sA12 ILE 39 HG12 -0.20 0.05 -0.21 -0.04 1.49 1.09 1l4sA12 ILE 39 HG13 -0.12 -0.02 -0.30 -0.04 1.21 0.73 1l4sA12 ILE 39 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.78 1l4sA12 ILE 39 HD13 -0.13 0.00 -0.10 -0.04 0.88 0.61 1l4sA12 LEU 40 H -0.00 0.58 0.52 -0.55 8.37 8.92 1l4sA12 LEU 40 HA 0.01 0.19 1.23 -0.75 4.35 5.04 1l4sA12 LEU 40 HB2 0.00 -0.11 0.13 -0.04 1.64 1.63 1l4sA12 LEU 40 HB3 0.00 0.03 0.12 -0.04 1.64 1.74 1l4sA12 LEU 40 HG -0.00 0.17 -0.11 -0.04 1.64 1.66 1l4sA12 LEU 40 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1l4sA12 LEU 40 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.61 1l4sA12 SER 41 H 0.04 0.89 0.42 -0.55 8.46 9.27 1l4sA12 SER 41 HA 0.03 0.14 0.94 -0.75 4.49 4.84 1l4sA12 SER 41 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 1l4sA12 SER 41 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 1l4sA12 LYS 42 H -0.00 0.27 0.19 -0.55 8.42 8.33 1l4sA12 LYS 42 HA -0.07 0.02 0.80 -0.75 4.32 4.31 1l4sA12 LYS 42 HB2 0.15 0.04 -0.16 -0.04 1.87 1.86 1l4sA12 LYS 42 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.69 1l4sA12 LYS 42 HG2 -0.32 0.11 -0.20 -0.04 1.46 1.00 1l4sA12 LYS 42 HG3 -0.98 -0.01 -0.02 -0.04 1.46 0.41 1l4sA12 LYS 42 HD2 -0.07 -0.02 -0.07 -0.04 1.69 1.48 1l4sA12 LYS 42 HD3 0.07 -0.05 -0.09 -0.04 1.68 1.58 1l4sA12 LYS 42 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1l4sA12 LYS 42 HE3 -0.11 -0.01 -0.21 -0.04 2.99 2.62 1l4sA12 GLU 43 H -0.24 1.01 0.44 -0.55 8.60 9.26 1l4sA12 GLU 43 HA -0.09 0.22 0.92 -0.75 4.29 4.59 1l4sA12 GLU 43 HB2 -0.10 -0.00 -0.03 -0.04 2.09 1.92 1l4sA12 GLU 43 HB3 -0.07 0.00 0.10 -0.04 1.99 1.98 1l4sA12 GLU 43 HG2 -0.05 -0.02 -0.61 -0.04 2.34 1.62 1l4sA12 GLU 43 HG3 -0.04 -0.00 -0.19 -0.04 2.34 2.06 1l4sA12 PRO 44 HA -0.11 0.09 0.38 -0.51 4.44 4.29 1l4sA12 PRO 44 HB2 -0.06 0.03 -0.00 -0.04 2.28 2.21 1l4sA12 PRO 44 HB3 -0.06 0.05 0.12 -0.04 2.02 2.09 1l4sA12 PRO 44 HG2 -0.04 0.05 0.09 -0.04 2.03 2.09 1l4sA12 PRO 44 HG3 -0.05 0.06 0.11 -0.04 2.03 2.11 1l4sA12 PRO 44 HD2 -0.06 0.09 0.22 -0.04 3.68 3.88 1l4sA12 PRO 44 HD3 -0.07 0.18 0.24 -0.04 3.65 3.97 1l4sA12 GLN 45 H -0.10 0.01 -0.54 -0.55 8.47 7.30 1l4sA12 GLN 45 HA -0.08 0.15 0.64 -0.75 4.36 4.33 1l4sA12 GLN 45 HB2 -0.06 -0.05 0.01 -0.04 2.15 2.01 1l4sA12 GLN 45 HB3 -0.06 0.03 -0.07 -0.04 2.02 1.88 1l4sA12 GLN 45 HG2 -0.04 -0.01 0.00 -0.04 2.40 2.32 1l4sA12 GLN 45 HG3 -0.05 0.00 0.09 -0.04 2.39 2.39 1l4sA12 GLN 45 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.85 1l4sA12 GLN 45 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.57 1l4sA12 GLY 46 H -0.22 0.65 -0.15 -0.55 8.43 8.16 1l4sA12 GLY 46 HA2 -0.30 0.06 0.31 -0.51 4.01 3.57 1l4sA12 GLY 46 HA3 -0.10 0.12 0.62 -0.51 4.01 4.14 1l4sA12 PHE 47 H 0.21 0.36 0.08 -0.55 8.34 8.43 1l4sA12 PHE 47 HA -0.01 0.05 1.03 -0.75 4.62 4.94 1l4sA12 PHE 47 HB2 0.00 -0.06 -0.10 -0.04 3.15 2.95 1l4sA12 PHE 47 HB3 -0.02 0.14 0.16 -0.04 3.06 3.30 1l4sA12 PHE 47 HD2 -0.01 0.14 -0.03 -0.04 7.28 7.35 1l4sA12 PHE 47 HE2 -0.00 0.06 0.04 -0.04 7.38 7.44 1l4sA12 PHE 47 HZ 0.00 0.02 0.00 -0.04 7.32 7.30 1l4sA12 VAL 48 H 0.12 0.43 0.03 -0.55 8.24 8.26 1l4sA12 VAL 48 HA 0.07 0.36 1.06 -0.75 4.13 4.86 1l4sA12 VAL 48 HB 0.02 -0.10 -0.10 -0.04 2.12 1.91 1l4sA12 VAL 48 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 1l4sA12 VAL 48 HG23 0.01 0.04 -0.29 -0.04 0.95 0.67 1l4sA12 ALA 49 H 0.04 0.42 0.22 -0.55 8.40 8.54 1l4sA12 ALA 49 HA 0.02 0.25 1.18 -0.75 4.34 5.04 1l4sA12 ALA 49 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 1l4sA12 ASP 50 H 0.00 0.82 0.42 -0.55 8.40 9.09 1l4sA12 ASP 50 HA 0.00 0.29 1.23 -0.75 4.63 5.40 1l4sA12 ASP 50 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1l4sA12 ASP 50 HB3 -0.01 0.06 0.06 -0.04 2.70 2.77 1l4sA12 ALA 51 H 0.00 0.61 0.41 -0.55 8.40 8.88 1l4sA12 ALA 51 HA 0.02 0.23 1.08 -0.75 4.34 4.91 1l4sA12 ALA 51 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 1l4sA12 THR 52 H 0.04 0.78 0.40 -0.55 8.28 8.95 1l4sA12 THR 52 HA 0.02 0.27 1.12 -0.75 4.39 5.03 1l4sA12 THR 52 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 1l4sA12 THR 52 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1l4sA12 ILE 53 H 0.01 0.58 0.31 -0.55 8.25 8.60 1l4sA12 ILE 53 HA 0.02 0.15 0.97 -0.75 4.18 4.57 1l4sA12 ILE 53 HB 0.02 -0.02 -0.00 -0.04 1.89 1.84 1l4sA12 ILE 53 HG12 0.03 0.02 -0.23 -0.04 1.49 1.28 1l4sA12 ILE 53 HG13 0.03 -0.07 -0.48 -0.04 1.21 0.64 1l4sA12 ILE 53 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1l4sA12 ILE 53 HD13 0.05 0.01 -0.16 -0.04 0.88 0.73 1l4sA12 ASN 54 H 0.00 0.23 0.11 -0.55 8.53 8.33 1l4sA12 ASN 54 HA -0.03 0.12 0.99 -0.75 4.76 5.09 1l4sA12 ASN 54 HB2 -0.01 0.09 0.18 -0.04 2.88 3.10 1l4sA12 ASN 54 HB3 -0.01 0.05 0.05 -0.04 2.79 2.83 1l4sA12 ASN 54 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 1l4sA12 ASN 54 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.61 1l4sA12 THR 55 H -0.08 0.61 0.49 -0.55 8.28 8.75 1l4sA12 THR 55 HA -0.11 0.32 1.06 -0.75 4.39 4.91 1l4sA12 THR 55 HB -0.57 0.14 0.17 -0.04 4.32 4.02 1l4sA12 THR 55 HG23 -0.44 -0.09 -0.31 -0.04 1.22 0.34 1l4sA12 PRO 56 HA -0.02 0.06 0.40 -0.51 4.44 4.38 1l4sA12 PRO 56 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1l4sA12 PRO 56 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1l4sA12 PRO 56 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1l4sA12 PRO 56 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 1l4sA12 PRO 56 HD2 -0.04 0.07 0.27 -0.04 3.68 3.94 1l4sA12 PRO 56 HD3 -0.04 0.29 0.22 -0.04 3.65 4.09 1l4sA12 ASN 57 H -0.07 0.09 -0.51 -0.55 8.53 7.49 1l4sA12 ASN 57 HA -0.00 0.20 0.88 -0.75 4.76 5.08 1l4sA12 ASN 57 HB2 0.03 0.00 0.02 -0.04 2.88 2.88 1l4sA12 ASN 57 HB3 0.02 0.02 0.18 -0.04 2.79 2.97 1l4sA12 ASN 57 HD21 0.06 -0.02 -0.08 -0.04 7.03 6.95 1l4sA12 ASN 57 HD22 0.04 -0.00 -0.09 -0.04 7.74 7.65 1l4sA12 GLY 58 H -0.05 0.49 -0.14 -0.55 8.43 8.18 1l4sA12 GLY 58 HA2 -0.02 0.00 0.28 -0.51 4.01 3.77 1l4sA12 GLY 58 HA3 -0.02 0.20 0.84 -0.51 4.01 4.52 1l4sA12 VAL 59 H -0.02 0.23 0.21 -0.55 8.24 8.12 1l4sA12 VAL 59 HA -0.04 0.17 1.06 -0.75 4.13 4.56 1l4sA12 VAL 59 HB -0.01 -0.05 0.06 -0.04 2.12 2.08 1l4sA12 VAL 59 HG13 -0.01 -0.00 0.00 -0.04 0.97 0.93 1l4sA12 VAL 59 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.74 1l4sA12 LEU 60 H -0.01 0.48 0.33 -0.55 8.37 8.62 1l4sA12 LEU 60 HA 0.01 0.21 1.00 -0.75 4.35 4.81 1l4sA12 LEU 60 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 1l4sA12 LEU 60 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 1l4sA12 LEU 60 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 1l4sA12 LEU 60 HD13 -0.00 0.04 -0.40 -0.04 0.93 0.53 1l4sA12 LEU 60 HD23 0.13 0.01 -0.12 -0.04 0.89 0.86 1l4sA12 VAL 61 H 0.01 0.25 0.22 -0.55 8.24 8.18 1l4sA12 VAL 61 HA 0.01 0.30 1.01 -0.75 4.13 4.68 1l4sA12 VAL 61 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1l4sA12 VAL 61 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 1l4sA12 VAL 61 HG23 0.00 0.07 -0.27 -0.04 0.95 0.71 1l4sA12 ALA 62 H 0.00 0.52 0.37 -0.55 8.40 8.74 1l4sA12 ALA 62 HA 0.00 0.11 0.70 -0.75 4.34 4.40 1l4sA12 ALA 62 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1l4sA12 SER 63 H 0.00 0.26 0.26 -0.55 8.46 8.43 1l4sA12 SER 63 HA 0.01 0.39 1.03 -0.75 4.49 5.16 1l4sA12 SER 63 HB2 0.01 -0.06 -0.05 -0.04 3.95 3.81 1l4sA12 SER 63 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 1l4sA12 GLY 64 H 0.02 0.41 0.24 -0.55 8.43 8.56 1l4sA12 GLY 64 HA2 0.04 0.12 0.79 -0.51 4.01 4.45 1l4sA12 GLY 64 HA3 0.04 0.15 0.47 -0.51 4.01 4.15 1l4sA12 LYS 65 H 0.05 0.21 0.04 -0.55 8.42 8.17 1l4sA12 LYS 65 HA 0.06 0.35 1.04 -0.75 4.32 5.03 1l4sA12 LYS 65 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 1l4sA12 LYS 65 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 1l4sA12 LYS 65 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.27 1l4sA12 LYS 65 HG3 0.03 -0.11 -0.15 -0.04 1.46 1.19 1l4sA12 LYS 65 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1l4sA12 LYS 65 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1l4sA12 LYS 65 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.81 1l4sA12 LYS 65 HE3 0.00 0.04 -0.07 -0.04 2.99 2.92 1l4sA12 HIS 66 H 0.17 0.04 -0.34 -0.55 8.41 7.74 1l4sA12 HIS 66 HA 0.04 0.14 0.52 -0.75 4.63 4.57 1l4sA12 HIS 66 HB2 0.04 0.05 -0.05 -0.04 3.26 3.26 1l4sA12 HIS 66 HB3 0.06 -0.02 -0.08 -0.04 3.20 3.13 1l4sA12 HIS 66 HD2 0.02 0.08 0.03 -0.04 6.97 7.05 1l4sA12 HIS 66 HE1 0.03 0.05 0.03 -0.04 7.75 7.81 1l4sA12 GLU 67 H -0.73 0.16 0.19 -0.55 8.60 7.68 1l4sA12 GLU 67 HA -0.02 0.13 0.56 -0.75 4.29 4.20 1l4sA12 GLU 67 HB2 -0.16 0.15 0.21 -0.04 2.09 2.25 1l4sA12 GLU 67 HB3 -0.30 -0.08 0.16 -0.04 1.99 1.73 1l4sA12 GLU 67 HG2 -0.00 -0.06 -0.08 -0.04 2.34 2.16 1l4sA12 GLU 67 HG3 0.05 -0.04 0.10 -0.04 2.34 2.41 1l4sA12 ASP 68 H 0.19 0.03 -0.32 -0.55 8.40 7.75 1l4sA12 ASP 68 HA 0.15 0.21 0.84 -0.75 4.63 5.09 1l4sA12 ASP 68 HB2 0.21 0.11 0.05 -0.04 2.71 3.04 1l4sA12 ASP 68 HB3 0.26 -0.14 0.12 -0.04 2.70 2.90 1l4sA12 MET 69 H -0.34 0.28 0.16 -0.55 8.47 8.03 1l4sA12 MET 69 HA -0.13 0.13 0.31 -0.75 4.52 4.08 1l4sA12 MET 69 HB2 -1.58 0.10 0.14 -0.04 2.15 0.77 1l4sA12 MET 69 HB3 -0.53 -0.05 0.11 -0.04 2.03 1.51 1l4sA12 MET 69 HG2 -0.33 -0.03 -0.11 -0.04 2.63 2.12 1l4sA12 MET 69 HG3 -0.36 0.08 0.02 -0.04 2.56 2.26 1l4sA12 MET 69 HE3 -0.33 0.00 -0.06 -0.04 2.10 1.68 1l4sA12 TYR 70 H 0.04 0.10 -0.20 -0.55 8.29 7.68 1l4sA12 TYR 70 HA -0.15 0.11 0.41 -0.75 4.56 4.18 1l4sA12 TYR 70 HB2 -0.12 -0.03 0.04 -0.04 3.06 2.91 1l4sA12 TYR 70 HB3 -0.22 0.08 -0.06 -0.04 2.98 2.75 1l4sA12 TYR 70 HD2 -0.42 -0.01 0.01 -0.04 7.15 6.69 1l4sA12 TYR 70 HE2 -0.17 0.03 -0.06 -0.04 6.85 6.61 1l4sA12 THR 71 H 0.12 0.04 -0.31 -0.55 8.28 7.58 1l4sA12 THR 71 HA 0.02 0.10 0.40 -0.75 4.39 4.15 1l4sA12 THR 71 HB 0.25 0.04 0.11 -0.04 4.32 4.67 1l4sA12 THR 71 HG23 -0.55 0.01 -0.03 -0.04 1.22 0.62 1l4sA12 ALA 72 H 0.10 0.62 -0.22 -0.55 8.40 8.35 1l4sA12 ALA 72 HA 0.08 -0.09 0.38 -0.75 4.34 3.96 1l4sA12 ALA 72 HB3 0.10 0.01 -0.03 -0.04 1.41 1.45 1l4sA12 ILE 73 H 0.01 0.47 -0.12 -0.55 8.25 8.06 1l4sA12 ILE 73 HA 0.02 0.04 0.38 -0.75 4.18 3.87 1l4sA12 ILE 73 HB 0.03 0.06 0.12 -0.04 1.89 2.05 1l4sA12 ILE 73 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.42 1l4sA12 ILE 73 HG13 -0.03 -0.02 0.04 -0.04 1.21 1.16 1l4sA12 ILE 73 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 1l4sA12 ILE 73 HD13 -0.19 -0.03 -0.04 -0.04 0.88 0.57 1l4sA12 ASN 74 H 0.09 0.47 -0.27 -0.55 8.53 8.27 1l4sA12 ASN 74 HA 0.06 0.04 0.37 -0.75 4.76 4.48 1l4sA12 ASN 74 HB2 0.15 0.20 0.15 -0.04 2.88 3.33 1l4sA12 ASN 74 HB3 0.04 0.03 -0.01 -0.04 2.79 2.80 1l4sA12 ASN 74 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 1l4sA12 ASN 74 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1l4sA12 GLU 75 H 0.01 0.57 -0.22 -0.55 8.60 8.42 1l4sA12 GLU 75 HA -0.03 0.03 0.45 -0.75 4.29 3.98 1l4sA12 GLU 75 HB2 0.01 0.06 0.27 -0.04 2.09 2.39 1l4sA12 GLU 75 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1l4sA12 GLU 75 HG2 -0.06 -0.01 0.05 -0.04 2.34 2.28 1l4sA12 GLU 75 HG3 -0.09 0.09 0.06 -0.04 2.34 2.36 1l4sA12 LEU 76 H 0.01 0.70 -0.13 -0.55 8.37 8.40 1l4sA12 LEU 76 HA -0.01 0.05 0.20 -0.75 4.35 3.83 1l4sA12 LEU 76 HB2 0.01 0.05 -0.10 -0.04 1.64 1.56 1l4sA12 LEU 76 HB3 0.00 0.12 0.10 -0.04 1.64 1.82 1l4sA12 LEU 76 HG -0.01 -0.09 -0.39 -0.04 1.64 1.12 1l4sA12 LEU 76 HD13 0.01 0.03 -0.37 -0.04 0.93 0.55 1l4sA12 LEU 76 HD23 0.00 0.01 -0.20 -0.04 0.89 0.67 1l4sA12 ILE 77 H -0.02 0.54 -0.14 -0.55 8.25 8.08 1l4sA12 ILE 77 HA -0.06 -0.02 0.33 -0.75 4.18 3.68 1l4sA12 ILE 77 HB -0.07 0.13 0.03 -0.04 1.89 1.94 1l4sA12 ILE 77 HG12 -0.02 -0.00 0.06 -0.04 1.49 1.48 1l4sA12 ILE 77 HG13 -0.04 -0.01 -0.02 -0.04 1.21 1.10 1l4sA12 ILE 77 HG23 -0.11 -0.01 -0.05 -0.04 0.93 0.72 1l4sA12 ILE 77 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.74 1l4sA12 ASN 78 H -0.06 0.30 -0.72 -0.55 8.53 7.50 1l4sA12 ASN 78 HA -0.14 -0.00 0.41 -0.75 4.76 4.27 1l4sA12 ASN 78 HB2 -0.08 -0.08 0.11 -0.04 2.88 2.79 1l4sA12 ASN 78 HB3 -0.05 0.08 0.33 -0.04 2.79 3.10 1l4sA12 ASN 78 HD21 -0.04 -0.07 0.23 -0.04 7.03 7.11 1l4sA12 ASN 78 HD22 -0.03 -0.10 0.02 -0.04 7.74 7.59 1l4sA12 LYS 79 H -0.06 0.60 -0.08 -0.55 8.42 8.33 1l4sA12 LYS 79 HA -0.06 0.01 0.56 -0.75 4.32 4.08 1l4sA12 LYS 79 HB2 -0.03 0.17 0.27 -0.04 1.87 2.25 1l4sA12 LYS 79 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.85 1l4sA12 LYS 79 HG2 -0.01 -0.04 0.12 -0.04 1.46 1.49 1l4sA12 LYS 79 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.42 1l4sA12 LYS 79 HD2 -0.02 0.31 0.04 -0.04 1.69 1.98 1l4sA12 LYS 79 HD3 -0.01 0.06 0.16 -0.04 1.68 1.85 1l4sA12 LYS 79 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1l4sA12 LYS 79 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 1l4sA12 LEU 80 H -0.08 0.37 -0.25 -0.55 8.37 7.87 1l4sA12 LEU 80 HA -0.02 0.03 0.36 -0.75 4.35 3.97 1l4sA12 LEU 80 HB2 -0.10 0.18 0.15 -0.04 1.64 1.84 1l4sA12 LEU 80 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.51 1l4sA12 LEU 80 HG -0.03 0.12 -0.17 -0.04 1.64 1.52 1l4sA12 LEU 80 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1l4sA12 LEU 80 HD23 0.01 -0.00 -0.22 -0.04 0.89 0.63 1l4sA12 GLU 81 H -0.24 0.63 -0.15 -0.55 8.60 8.29 1l4sA12 GLU 81 HA -0.89 0.02 0.37 -0.75 4.29 3.04 1l4sA12 GLU 81 HB2 -0.48 0.12 0.15 -0.04 2.09 1.84 1l4sA12 GLU 81 HB3 -0.46 0.10 0.08 -0.04 1.99 1.67 1l4sA12 GLU 81 HG2 -2.45 -0.01 0.02 -0.04 2.34 -0.14 1l4sA12 GLU 81 HG3 -1.25 -0.02 -0.00 -0.04 2.34 1.03 1l4sA12 ARG 82 H -0.19 0.50 -0.17 -0.55 8.46 8.05 1l4sA12 ARG 82 HA -0.08 0.02 0.44 -0.75 4.34 3.97 1l4sA12 ARG 82 HB2 -0.08 0.16 0.24 -0.04 1.90 2.18 1l4sA12 ARG 82 HB3 -0.03 0.02 0.03 -0.04 1.80 1.78 1l4sA12 ARG 82 HG2 -0.03 -0.02 0.09 -0.04 1.67 1.68 1l4sA12 ARG 82 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.61 1l4sA12 ARG 82 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1l4sA12 ARG 82 HD3 0.01 0.00 0.01 -0.04 3.22 3.21 1l4sA12 GLN 83 H -0.04 0.60 -0.25 -0.55 8.47 8.23 1l4sA12 GLN 83 HA 0.03 0.04 0.56 -0.75 4.36 4.23 1l4sA12 GLN 83 HB2 0.02 0.10 0.23 -0.04 2.15 2.46 1l4sA12 GLN 83 HB3 0.05 -0.05 0.02 -0.04 2.02 1.99 1l4sA12 GLN 83 HG2 0.02 -0.05 0.09 -0.04 2.40 2.42 1l4sA12 GLN 83 HG3 0.00 0.03 0.09 -0.04 2.39 2.48 1l4sA12 GLN 83 HE21 -0.01 0.16 -0.49 -0.04 6.97 6.58 1l4sA12 GLN 83 HE22 0.00 0.07 -0.32 -0.04 7.69 7.39 1l4sA12 LEU 84 H 0.06 0.70 0.02 -0.55 8.37 8.61 1l4sA12 LEU 84 HA 0.18 0.03 0.38 -0.75 4.35 4.18 1l4sA12 LEU 84 HB2 0.43 0.08 0.13 -0.04 1.64 2.24 1l4sA12 LEU 84 HB3 0.55 0.04 0.03 -0.04 1.64 2.21 1l4sA12 LEU 84 HG 0.21 -0.07 -0.01 -0.04 1.64 1.73 1l4sA12 LEU 84 HD13 0.18 -0.03 -0.19 -0.04 0.93 0.85 1l4sA12 LEU 84 HD23 0.21 -0.01 -0.06 -0.04 0.89 1.00 1l4sA12 ASN 85 H 0.18 0.34 -0.50 -0.55 8.53 8.01 1l4sA12 ASN 85 HA 0.44 0.04 0.43 -0.75 4.76 4.92 1l4sA12 ASN 85 HB2 0.18 0.14 0.15 -0.04 2.88 3.30 1l4sA12 ASN 85 HB3 0.09 0.14 0.16 -0.04 2.79 3.14 1l4sA12 ASN 85 HD21 0.09 0.04 -0.02 -0.04 7.03 7.10 1l4sA12 ASN 85 HD22 0.12 -0.06 -0.03 -0.04 7.74 7.73 1l4sA12 LYS 86 H 0.04 0.36 -0.17 -0.55 8.42 8.10 1l4sA12 LYS 86 HA -0.47 0.03 0.55 -0.75 4.32 3.67 1l4sA12 LYS 86 HB2 0.06 0.13 0.18 -0.04 1.87 2.20 1l4sA12 LYS 86 HB3 0.16 -0.02 0.06 -0.04 1.79 1.95 1l4sA12 LYS 86 HG2 0.22 -0.04 0.04 -0.04 1.46 1.63 1l4sA12 LYS 86 HG3 0.09 0.09 0.10 -0.04 1.46 1.70 1l4sA12 LYS 86 HD2 0.18 0.01 0.04 -0.04 1.69 1.88 1l4sA12 LYS 86 HD3 0.13 -0.05 0.03 -0.04 1.68 1.74 1l4sA12 LYS 86 HE2 0.07 0.07 0.04 -0.04 2.99 3.13 1l4sA12 LYS 86 HE3 0.07 -0.03 0.02 -0.04 2.99 3.00 1l4sA12 LEU 87 H 0.00 0.23 -0.41 -0.55 8.37 7.66 1l4sA12 LEU 87 HA 0.02 0.06 0.45 -0.75 4.35 4.12 1l4sA12 LEU 87 HB2 0.09 0.08 0.10 -0.04 1.64 1.86 1l4sA12 LEU 87 HB3 0.08 0.08 0.03 -0.04 1.64 1.78 1l4sA12 LEU 87 HG 0.08 -0.00 0.06 -0.04 1.64 1.74 1l4sA12 LEU 87 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.93 1l4sA12 LEU 87 HD23 0.13 -0.00 -0.01 -0.04 0.89 0.97 1l4sA12 GLN 88 H -0.19 0.20 -0.58 -0.55 8.47 7.36 1l4sA12 GLN 88 HA -0.08 0.03 0.54 -0.75 4.36 4.09 1l4sA12 GLN 88 HB2 -0.13 -0.07 0.05 -0.04 2.15 1.96 1l4sA12 GLN 88 HB3 -0.16 0.06 0.12 -0.04 2.02 2.00 1l4sA12 GLN 88 HG2 -0.13 -0.03 0.16 -0.04 2.40 2.36 1l4sA12 GLN 88 HG3 -0.39 -0.06 0.21 -0.04 2.39 2.11 1l4sA12 GLN 88 HE21 0.08 0.04 0.06 -0.04 6.97 7.11 1l4sA12 GLN 88 HE22 0.12 -0.07 -0.00 -0.04 7.69 7.70 1l4sA12 HIS 89 H -0.51 0.13 -0.07 -0.55 8.41 7.42 1l4sA12 HIS 89 HA 0.00 0.12 0.67 -0.75 4.63 4.67 1l4sA12 HIS 89 HB2 0.01 -0.09 0.05 -0.04 3.26 3.19 1l4sA12 HIS 89 HB3 0.01 -0.00 0.07 -0.04 3.20 3.23 1l4sA12 HIS 89 HD2 0.03 0.05 -0.13 -0.04 6.97 6.86 1l4sA12 HIS 89 HE1 0.04 -0.07 0.01 -0.04 7.75 7.68 1l4sA12 LYS 90 H 0.12 0.07 0.14 -0.55 8.42 8.19 1l4sA12 LYS 90 HA 0.10 0.07 0.46 -0.75 4.32 4.20 1l4sA12 LYS 90 HB2 0.05 -0.10 -0.02 -0.04 1.87 1.76 1l4sA12 LYS 90 HB3 0.07 0.25 -0.01 -0.04 1.79 2.07 1l4sA12 LYS 90 HG2 0.05 -0.08 -0.04 -0.04 1.46 1.34 1l4sA12 LYS 90 HG3 0.03 -0.07 -0.09 -0.04 1.46 1.29 1l4sA12 LYS 90 HD2 0.04 0.01 -0.12 -0.04 1.69 1.58 1l4sA12 LYS 90 HD3 0.03 0.24 -0.19 -0.04 1.68 1.72 1l4sA12 LYS 90 HE2 0.02 -0.09 -0.05 -0.04 2.99 2.82 1l4sA12 LYS 90 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1l4sA12 GLY 91 H 0.04 0.29 0.22 -0.55 8.43 8.44 1l4sA12 GLY 91 HA2 0.01 0.03 0.25 -0.51 4.01 3.78 1l4sA12 GLY 91 HA3 0.01 0.04 0.45 -0.51 4.01 4.00 1l4sA12 GLU 92 H 0.01 0.06 0.07 -0.55 8.60 8.19 1l4sA12 GLU 92 HA 0.00 -0.10 0.41 -0.75 4.29 3.85 1l4sA12 GLU 92 HB2 0.01 0.15 -0.30 -0.04 2.09 1.91 1l4sA12 GLU 92 HB3 0.01 0.03 0.16 -0.04 1.99 2.14 1l4sA12 GLU 92 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 1l4sA12 GLU 92 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1l4sA12 ALA 93 H 0.00 -0.01 0.06 -0.55 8.40 7.90 1l4sA12 ALA 93 HA 0.00 -0.11 0.41 -0.75 4.34 3.89 1l4sA12 ALA 93 HB3 0.00 0.08 0.03 -0.04 1.41 1.48 1l4sA12 ARG 94 H -0.00 0.05 0.09 -0.55 8.46 8.05 1l4sA12 ARG 94 HA -0.00 0.09 0.28 -0.75 4.34 3.95 1l4sA12 ARG 94 HB2 -0.00 0.04 0.02 -0.04 1.90 1.91 1l4sA12 ARG 94 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 1l4sA12 ARG 94 HG2 -0.00 -0.13 0.12 -0.04 1.67 1.61 1l4sA12 ARG 94 HG3 -0.00 0.05 -0.11 -0.04 1.67 1.57 1l4sA12 ARG 94 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 1l4sA12 ARG 94 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 1l4sA12 ARG 95 H 0.00 -0.10 -0.28 -0.55 8.46 7.53 1l4sA12 ARG 95 HA 0.00 0.01 0.44 -0.75 4.34 4.05 1l4sA12 ARG 95 HB2 0.00 -0.12 0.05 -0.04 1.90 1.79 1l4sA12 ARG 95 HB3 -0.00 0.10 -0.17 -0.04 1.80 1.69 1l4sA12 ARG 95 HG2 -0.00 -0.00 -0.03 -0.04 1.67 1.60 1l4sA12 ARG 95 HG3 0.00 0.05 0.01 -0.04 1.67 1.69 1l4sA12 ARG 95 HD2 0.00 0.01 -0.10 -0.04 3.22 3.10 1l4sA12 ARG 95 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.09 1l4sA12 ALA 96 H 0.01 0.04 0.15 -0.55 8.40 8.05 1l4sA12 ALA 96 HA 0.01 0.09 0.48 -0.75 4.34 4.16 1l4sA12 ALA 96 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1l4sA12 ALA 97 H -0.00 0.16 0.27 -0.55 8.40 8.29 1l4sA12 ALA 97 HA -0.01 0.01 0.53 -0.75 4.34 4.12 1l4sA12 ALA 97 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 1l4sA12 THR 98 H -0.02 -0.00 0.15 -0.55 8.28 7.86 1l4sA12 THR 98 HA -0.03 -0.05 0.41 -0.75 4.39 3.96 1l4sA12 THR 98 HB -0.04 0.25 0.00 -0.04 4.32 4.49 1l4sA12 THR 98 HG23 -0.04 -0.02 0.07 -0.04 1.22 1.19 1l4sA12 SER 99 H -0.04 -0.03 0.14 -0.55 8.46 7.99 1l4sA12 SER 99 HA -0.05 -0.05 0.34 -0.75 4.49 3.97 1l4sA12 SER 99 HB2 -0.08 0.00 -0.28 -0.04 3.95 3.55 1l4sA12 SER 99 HB3 -0.07 0.16 0.07 -0.04 3.93 4.05 1l4sA12 VAL 100 H -0.05 0.01 0.10 -0.55 8.24 7.75 1l4sA12 VAL 100 HA -0.03 -0.07 0.41 -0.75 4.13 3.69 1l4sA12 VAL 100 HB -0.02 0.27 0.03 -0.04 2.12 2.35 1l4sA12 VAL 100 HG13 -0.01 -0.04 0.01 -0.04 0.97 0.89 1l4sA12 VAL 100 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 1l4sA12 LYS 101 H -0.01 0.20 0.20 -0.55 8.42 8.25 1l4sA12 LYS 101 HA -0.01 0.19 0.55 -0.75 4.32 4.29 1l4sA12 LYS 101 HB2 -0.01 -0.07 -0.16 -0.04 1.87 1.59 1l4sA12 LYS 101 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.66 1l4sA12 LYS 101 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1l4sA12 LYS 101 HG3 -0.01 0.34 0.11 -0.04 1.46 1.86 1l4sA12 LYS 101 HD2 -0.02 0.03 -0.14 -0.04 1.69 1.52 1l4sA12 LYS 101 HD3 -0.02 -0.11 -0.36 -0.04 1.68 1.15 1l4sA12 LYS 101 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.80 1l4sA12 LYS 101 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1l4sA12 ASP 102 H -0.00 0.19 0.04 -0.55 8.40 8.09 1l4sA12 ASP 102 HA -0.01 0.15 0.97 -0.75 4.63 4.99 1l4sA12 ASP 102 HB2 0.00 -0.04 0.12 -0.04 2.71 2.75 1l4sA12 ASP 102 HB3 -0.00 0.10 0.13 -0.04 2.70 2.89 1l4sA12 ALA 103 H -0.00 0.09 -0.02 -0.55 8.40 7.93 1l4sA12 ALA 103 HA 0.02 0.09 0.43 -0.75 4.34 4.12 1l4sA12 ALA 103 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1l4sA12 ASN 104 H 0.03 0.02 0.11 -0.55 8.53 8.15 1l4sA12 ASN 104 HA 0.06 -0.02 0.36 -0.75 4.76 4.40 1l4sA12 ASN 104 HB2 -0.05 -0.07 -0.26 -0.04 2.88 2.45 1l4sA12 ASN 104 HB3 -0.10 0.18 -0.06 -0.04 2.79 2.77 1l4sA12 ASN 104 HD21 -0.16 0.02 -0.07 -0.04 7.03 6.78 1l4sA12 ASN 104 HD22 -0.27 -0.00 0.00 -0.04 7.74 7.42 1l4sA12 PHE 105 H -0.34 0.11 0.12 -0.55 8.34 7.68 1l4sA12 PHE 105 HA -0.00 0.23 0.93 -0.75 4.62 5.02 1l4sA12 PHE 105 HB2 -0.00 0.03 -0.01 -0.04 3.15 3.13 1l4sA12 PHE 105 HB3 -0.00 0.00 -0.01 -0.04 3.06 3.01 1l4sA12 PHE 105 HD2 -0.00 -0.02 -0.02 -0.04 7.28 7.20 1l4sA12 PHE 105 HE2 -0.00 -0.00 0.03 -0.04 7.38 7.37 1l4sA12 PHE 105 HZ -0.00 0.00 0.03 -0.04 7.32 7.31 1l4sA12 VAL 106 H 0.06 0.28 0.12 -0.55 8.24 8.15 1l4sA12 VAL 106 HA -0.05 0.15 0.92 -0.75 4.13 4.40 1l4sA12 VAL 106 HB -0.07 0.02 -0.14 -0.04 2.12 1.89 1l4sA12 VAL 106 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 1l4sA12 VAL 106 HG23 -0.02 0.04 0.02 -0.04 0.95 0.94 1l4sA12 GLU 107 H 0.01 0.13 0.13 -0.55 8.60 8.32 1l4sA12 GLU 107 HA 0.04 0.02 0.51 -0.75 4.29 4.11 1l4sA12 GLU 107 HB2 0.02 0.00 0.18 -0.04 2.09 2.25 1l4sA12 GLU 107 HB3 0.01 0.03 0.04 -0.04 1.99 2.04 1l4sA12 GLU 107 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1l4sA12 GLU 107 HG3 0.03 -0.04 0.09 -0.04 2.34 2.37 1l4sA12 GLU 108 H 0.02 0.12 0.18 -0.55 8.60 8.38 1l4sA12 GLU 108 HA 0.01 0.14 0.56 -0.75 4.29 4.24 1l4sA12 GLU 108 HB2 0.02 0.07 -0.31 -0.04 2.09 1.82 1l4sA12 GLU 108 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 1l4sA12 GLU 108 HG2 0.01 -0.02 0.06 -0.04 2.34 2.34 1l4sA12 GLU 108 HG3 0.01 -0.03 0.11 -0.04 2.34 2.38 1l4sA12 VAL 109 H 0.01 0.12 0.06 -0.55 8.24 7.88 1l4sA12 VAL 109 HA 0.01 0.21 1.00 -0.75 4.13 4.60 1l4sA12 VAL 109 HB 0.01 0.02 -0.03 -0.04 2.12 2.08 1l4sA12 VAL 109 HG13 0.01 -0.02 0.10 -0.04 0.97 1.01 1l4sA12 VAL 109 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1l4sA12 GLU 110 H 0.01 0.21 0.12 -0.55 8.60 8.40 1l4sA12 GLU 110 HA 0.01 0.15 0.92 -0.75 4.29 4.62 1l4sA12 GLU 110 HB2 0.00 -0.03 -0.03 -0.04 2.09 2.00 1l4sA12 GLU 110 HB3 0.00 0.07 -0.04 -0.04 1.99 1.99 1l4sA12 GLU 110 HG2 0.00 0.06 0.09 -0.04 2.34 2.46 1l4sA12 GLU 110 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1l4sA12 GLU 111 H 0.00 0.12 0.15 -0.55 8.60 8.32 1l4sA12 GLU 111 HA 0.00 0.21 0.82 -0.75 4.29 4.56 1l4sA12 GLU 111 HB2 0.00 0.03 0.07 -0.04 2.09 2.14 1l4sA12 GLU 111 HB3 0.00 -0.11 0.11 -0.04 1.99 1.95 1l4sA12 GLU 111 HG2 0.00 0.06 -0.07 -0.04 2.34 2.29 1l4sA12 GLU 111 HG3 0.00 0.02 -0.10 -0.04 2.34 2.23 1l4sA12 GLU 112 H 0.00 0.12 0.06 -0.55 8.60 8.23 1l4sA12 GLU 112 HA 0.00 0.21 0.46 -0.75 4.29 4.21 1l4sA12 GLU 112 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1l4sA12 GLU 112 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1l4sA12 GLU 112 HG2 0.00 0.02 0.01 -0.04 2.34 2.32 1l4sA12 GLU 112 HG3 0.00 0.05 -0.07 -0.04 2.34 2.28