============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 42 0.840 -26.376 15.412 -6.367 -99.200 -91.000 HIS 47 0.900 -27.587 1.367 -7.803 -99.200 -91.000 PHE 49 1.000 -17.731 6.062 -5.285 -99.200 -91.000 PHE 68 1.000 -22.036 5.144 9.117 -99.200 -91.000 TYR 86 0.840 -35.052 -1.776 1.528 -99.200 -91.000 PHE 87 1.000 -28.238 2.582 -2.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z09A4 MET 1 HA 0.06 0.06 0.21 -0.75 4.52 4.10 1z09A4 MET 1 HB2 0.04 0.06 0.07 -0.04 2.15 2.28 1z09A4 MET 1 HB3 0.03 -0.13 0.14 -0.04 2.03 2.03 1z09A4 MET 1 HG2 0.06 0.03 -0.03 -0.04 2.63 2.65 1z09A4 MET 1 HG3 0.05 -0.00 -0.27 -0.04 2.56 2.30 1z09A4 MET 1 HE3 0.21 0.03 -0.01 -0.04 2.10 2.28 1z09A4 ALA 2 H 0.02 0.22 0.12 -0.55 8.40 8.21 1z09A4 ALA 2 HA 0.00 0.10 0.44 -0.75 4.34 4.13 1z09A4 ALA 2 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1z09A4 GLU 3 H 0.01 0.18 -0.10 -0.55 8.60 8.14 1z09A4 GLU 3 HA 0.01 0.08 0.39 -0.75 4.29 4.01 1z09A4 GLU 3 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 1z09A4 GLU 3 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1z09A4 GLU 3 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 1z09A4 GLU 3 HG3 0.01 -0.06 0.07 -0.04 2.34 2.31 1z09A4 VAL 4 H 0.03 0.16 -0.52 -0.55 8.24 7.36 1z09A4 VAL 4 HA 0.03 0.04 0.35 -0.75 4.13 3.80 1z09A4 VAL 4 HB 0.05 0.31 0.12 -0.04 2.12 2.57 1z09A4 VAL 4 HG13 0.08 -0.00 -0.17 -0.04 0.97 0.83 1z09A4 VAL 4 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1z09A4 GLU 5 H 0.01 0.41 -0.25 -0.55 8.60 8.23 1z09A4 GLU 5 HA -0.01 0.03 0.35 -0.75 4.29 3.91 1z09A4 GLU 5 HB2 -0.02 0.14 0.14 -0.04 2.09 2.31 1z09A4 GLU 5 HB3 -0.05 -0.03 0.00 -0.04 1.99 1.87 1z09A4 GLU 5 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.20 1z09A4 GLU 5 HG3 -0.01 0.32 0.13 -0.04 2.34 2.74 1z09A4 GLU 6 H 0.00 0.39 -0.28 -0.55 8.60 8.16 1z09A4 GLU 6 HA -0.00 0.02 0.36 -0.75 4.29 3.91 1z09A4 GLU 6 HB2 0.00 0.16 0.21 -0.04 2.09 2.43 1z09A4 GLU 6 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 1z09A4 GLU 6 HG2 -0.00 0.23 0.08 -0.04 2.34 2.60 1z09A4 GLU 6 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.21 1z09A4 THR 7 H 0.01 0.55 -0.19 -0.55 8.28 8.10 1z09A4 THR 7 HA 0.01 0.01 0.39 -0.75 4.39 4.05 1z09A4 THR 7 HB 0.03 0.08 0.20 -0.04 4.32 4.58 1z09A4 THR 7 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 1z09A4 LEU 8 H 0.04 0.83 0.03 -0.55 8.37 8.72 1z09A4 LEU 8 HA 0.09 0.02 0.34 -0.75 4.35 4.05 1z09A4 LEU 8 HB2 0.07 -0.01 0.02 -0.04 1.64 1.68 1z09A4 LEU 8 HB3 0.06 0.08 0.08 -0.04 1.64 1.83 1z09A4 LEU 8 HG 0.01 0.14 0.15 -0.04 1.64 1.90 1z09A4 LEU 8 HD13 0.00 -0.03 -0.33 -0.04 0.93 0.53 1z09A4 LEU 8 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.68 1z09A4 LYS 9 H 0.02 0.54 -0.47 -0.55 8.42 7.96 1z09A4 LYS 9 HA 0.01 -0.03 0.32 -0.75 4.32 3.86 1z09A4 LYS 9 HB2 -0.01 0.13 0.11 -0.04 1.87 2.06 1z09A4 LYS 9 HB3 0.00 0.19 0.10 -0.04 1.79 2.05 1z09A4 LYS 9 HG2 0.00 -0.04 -0.14 -0.04 1.46 1.24 1z09A4 LYS 9 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 1z09A4 LYS 9 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 1z09A4 LYS 9 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 1z09A4 LYS 9 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1z09A4 LYS 9 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1z09A4 ARG 10 H 0.02 0.47 -0.36 -0.55 8.46 8.05 1z09A4 ARG 10 HA 0.02 -0.04 0.39 -0.75 4.34 3.96 1z09A4 ARG 10 HB2 0.02 0.04 0.17 -0.04 1.90 2.08 1z09A4 ARG 10 HB3 0.03 0.17 0.08 -0.04 1.80 2.04 1z09A4 ARG 10 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1z09A4 ARG 10 HG3 0.02 -0.05 0.07 -0.04 1.67 1.67 1z09A4 ARG 10 HD2 0.01 -0.02 0.08 -0.04 3.22 3.25 1z09A4 ARG 10 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1z09A4 LEU 11 H 0.06 0.50 -0.68 -0.55 8.37 7.71 1z09A4 LEU 11 HA 0.12 -0.00 0.39 -0.75 4.35 4.11 1z09A4 LEU 11 HB2 0.08 0.16 0.03 -0.04 1.64 1.87 1z09A4 LEU 11 HB3 0.15 -0.09 0.05 -0.04 1.64 1.71 1z09A4 LEU 11 HG 0.11 0.11 0.18 -0.04 1.64 1.99 1z09A4 LEU 11 HD13 0.26 -0.03 0.01 -0.04 0.93 1.12 1z09A4 LEU 11 HD23 0.19 -0.03 -0.10 -0.04 0.89 0.91 1z09A4 GLN 12 H 0.03 0.54 -0.54 -0.55 8.47 7.96 1z09A4 GLN 12 HA 0.01 -0.06 0.24 -0.75 4.36 3.79 1z09A4 GLN 12 HB2 0.00 -0.09 -0.06 -0.04 2.15 1.96 1z09A4 GLN 12 HB3 0.01 0.17 0.12 -0.04 2.02 2.27 1z09A4 GLN 12 HG2 0.02 0.05 -0.03 -0.04 2.40 2.39 1z09A4 GLN 12 HG3 0.01 -0.09 -0.50 -0.04 2.39 1.76 1z09A4 GLN 12 HE21 0.00 -0.01 -0.19 -0.04 6.97 6.72 1z09A4 GLN 12 HE22 -0.00 -0.03 -0.08 -0.04 7.69 7.54 1z09A4 SER 13 H 0.03 0.24 -0.57 -0.55 8.46 7.60 1z09A4 SER 13 HA 0.02 -0.09 0.32 -0.75 4.49 3.99 1z09A4 SER 13 HB2 0.01 0.23 -0.64 -0.04 3.95 3.51 1z09A4 SER 13 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 1z09A4 GLN 14 H 0.01 0.11 0.05 -0.55 8.47 8.09 1z09A4 GLN 14 HA -0.00 0.14 0.36 -0.75 4.36 4.11 1z09A4 GLN 14 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 1z09A4 GLN 14 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1z09A4 GLN 14 HG2 0.00 -0.08 -0.03 -0.04 2.40 2.26 1z09A4 GLN 14 HG3 0.00 0.01 -0.07 -0.04 2.39 2.29 1z09A4 GLN 14 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1z09A4 GLN 14 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1z09A4 LYS 15 H 0.00 -0.02 -0.33 -0.55 8.42 7.52 1z09A4 LYS 15 HA 0.00 -0.01 0.34 -0.75 4.32 3.90 1z09A4 LYS 15 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 1z09A4 LYS 15 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 1z09A4 LYS 15 HG2 -0.00 0.05 -0.30 -0.04 1.46 1.17 1z09A4 LYS 15 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.39 1z09A4 LYS 15 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1z09A4 LYS 15 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1z09A4 LYS 15 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1z09A4 LYS 15 HE3 0.00 0.01 -0.04 -0.04 2.99 2.91 1z09A4 GLY 16 H -0.00 0.10 0.31 -0.55 8.43 8.29 1z09A4 GLY 16 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.87 1z09A4 GLY 16 HA3 -0.01 0.33 0.53 -0.51 4.01 4.35 1z09A4 VAL 17 H -0.01 0.22 -0.61 -0.55 8.24 7.29 1z09A4 VAL 17 HA -0.02 -0.04 0.57 -0.75 4.13 3.89 1z09A4 VAL 17 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 1z09A4 VAL 17 HG13 -0.01 -0.08 -0.16 -0.04 0.97 0.68 1z09A4 VAL 17 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 1z09A4 GLN 18 H -0.03 0.44 0.38 -0.55 8.47 8.72 1z09A4 GLN 18 HA -0.02 0.09 0.60 -0.75 4.36 4.28 1z09A4 GLN 18 HB2 -0.06 -0.05 -0.05 -0.04 2.15 1.95 1z09A4 GLN 18 HB3 -0.05 -0.09 0.00 -0.04 2.02 1.84 1z09A4 GLN 18 HG2 -0.03 0.02 -0.06 -0.04 2.40 2.29 1z09A4 GLN 18 HG3 -0.03 0.09 -0.01 -0.04 2.39 2.40 1z09A4 GLN 18 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.82 1z09A4 GLN 18 HE22 -0.04 0.20 0.05 -0.04 7.69 7.86 1z09A4 GLY 19 H -0.04 0.56 0.20 -0.55 8.43 8.60 1z09A4 GLY 19 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 1z09A4 GLY 19 HA3 -0.03 -0.05 0.28 -0.51 4.01 3.70 1z09A4 ILE 20 H -0.02 0.09 0.11 -0.55 8.25 7.88 1z09A4 ILE 20 HA -0.02 0.25 1.01 -0.75 4.18 4.67 1z09A4 ILE 20 HB -0.01 -0.14 0.15 -0.04 1.89 1.84 1z09A4 ILE 20 HG12 -0.01 0.18 -0.08 -0.04 1.49 1.53 1z09A4 ILE 20 HG13 -0.02 -0.12 -0.27 -0.04 1.21 0.76 1z09A4 ILE 20 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1z09A4 ILE 20 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.78 1z09A4 ILE 21 H -0.01 0.60 0.26 -0.55 8.25 8.55 1z09A4 ILE 21 HA -0.02 0.19 1.16 -0.75 4.18 4.76 1z09A4 ILE 21 HB 0.02 -0.03 0.24 -0.04 1.89 2.08 1z09A4 ILE 21 HG12 0.02 -0.04 -0.09 -0.04 1.49 1.34 1z09A4 ILE 21 HG13 0.00 -0.09 -0.51 -0.04 1.21 0.57 1z09A4 ILE 21 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 1z09A4 ILE 21 HD13 0.08 0.01 -0.04 -0.04 0.88 0.88 1z09A4 VAL 22 H -0.05 0.73 0.23 -0.55 8.24 8.59 1z09A4 VAL 22 HA -0.10 0.09 0.64 -0.75 4.13 4.01 1z09A4 VAL 22 HB -0.09 -0.09 0.11 -0.04 2.12 2.01 1z09A4 VAL 22 HG13 -0.14 0.00 -0.13 -0.04 0.97 0.66 1z09A4 VAL 22 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.64 1z09A4 VAL 23 H -0.33 0.52 0.33 -0.55 8.24 8.20 1z09A4 VAL 23 HA -0.25 -0.02 1.01 -0.75 4.13 4.12 1z09A4 VAL 23 HB -1.88 0.12 0.05 -0.04 2.12 0.37 1z09A4 VAL 23 HG13 -0.25 0.03 -0.51 -0.04 0.97 0.20 1z09A4 VAL 23 HG23 -0.16 -0.02 -0.34 -0.04 0.95 0.39 1z09A4 ASN 24 H -0.14 0.46 0.17 -0.55 8.53 8.48 1z09A4 ASN 24 HA 0.21 0.23 0.84 -0.75 4.76 5.29 1z09A4 ASN 24 HB2 0.07 0.09 0.27 -0.04 2.88 3.27 1z09A4 ASN 24 HB3 0.17 0.04 0.17 -0.04 2.79 3.13 1z09A4 ASN 24 HD21 -0.03 0.61 0.23 -0.04 7.03 7.80 1z09A4 ASN 24 HD22 -0.03 -0.19 0.04 -0.04 7.74 7.52 1z09A4 THR 25 H -0.07 0.42 0.14 -0.55 8.28 8.22 1z09A4 THR 25 HA 0.30 0.08 0.25 -0.75 4.39 4.27 1z09A4 THR 25 HB -0.02 -0.01 0.03 -0.04 4.32 4.28 1z09A4 THR 25 HG23 -0.02 -0.03 0.02 -0.04 1.22 1.15 1z09A4 GLU 26 H 0.02 0.05 -0.24 -0.55 8.60 7.88 1z09A4 GLU 26 HA 0.09 0.18 0.53 -0.75 4.29 4.34 1z09A4 GLU 26 HB2 0.03 0.05 0.12 -0.04 2.09 2.24 1z09A4 GLU 26 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 1z09A4 GLU 26 HG2 -0.02 -0.12 -0.07 -0.04 2.34 2.09 1z09A4 GLU 26 HG3 -0.02 0.03 -0.11 -0.04 2.34 2.20 1z09A4 GLY 27 H -0.07 0.43 -0.66 -0.55 8.43 7.58 1z09A4 GLY 27 HA2 -0.32 0.05 0.19 -0.51 4.01 3.42 1z09A4 GLY 27 HA3 -0.70 0.17 0.65 -0.51 4.01 3.62 1z09A4 ILE 28 H -0.08 -0.01 -0.36 -0.55 8.25 7.25 1z09A4 ILE 28 HA -0.03 0.16 0.50 -0.75 4.18 4.05 1z09A4 ILE 28 HB -0.03 -0.10 0.06 -0.04 1.89 1.78 1z09A4 ILE 28 HG12 -0.01 0.06 -0.08 -0.04 1.49 1.41 1z09A4 ILE 28 HG13 -0.03 -0.03 -0.15 -0.04 1.21 0.96 1z09A4 ILE 28 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.77 1z09A4 ILE 28 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.80 1z09A4 PRO 29 HA -0.12 0.12 0.70 -0.51 4.44 4.63 1z09A4 PRO 29 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.23 1z09A4 PRO 29 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 1z09A4 PRO 29 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.06 1z09A4 PRO 29 HG3 0.00 0.02 -0.03 -0.04 2.03 1.97 1z09A4 PRO 29 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 1z09A4 PRO 29 HD3 -0.01 0.29 0.27 -0.04 3.65 4.16 1z09A4 ILE 30 H -0.10 0.19 0.33 -0.55 8.25 8.12 1z09A4 ILE 30 HA -0.04 0.04 0.40 -0.75 4.18 3.83 1z09A4 ILE 30 HB -0.11 -0.02 -0.03 -0.04 1.89 1.70 1z09A4 ILE 30 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 1z09A4 ILE 30 HG13 -0.01 0.00 0.03 -0.04 1.21 1.19 1z09A4 ILE 30 HG23 -0.12 -0.01 -0.07 -0.04 0.93 0.68 1z09A4 ILE 30 HD13 -0.01 -0.08 -0.01 -0.04 0.88 0.74 1z09A4 LYS 31 H -0.07 0.40 -0.17 -0.55 8.42 8.03 1z09A4 LYS 31 HA -0.04 0.11 0.44 -0.75 4.32 4.08 1z09A4 LYS 31 HB2 -0.06 0.23 -0.29 -0.04 1.87 1.71 1z09A4 LYS 31 HB3 -0.07 -0.10 -0.14 -0.04 1.79 1.45 1z09A4 LYS 31 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.32 1z09A4 LYS 31 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1z09A4 LYS 31 HD2 -0.03 0.01 0.18 -0.04 1.69 1.81 1z09A4 LYS 31 HD3 -0.04 0.06 0.10 -0.04 1.68 1.76 1z09A4 LYS 31 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1z09A4 LYS 31 HE3 -0.02 0.07 0.04 -0.04 2.99 3.04 1z09A4 SER 32 H -0.03 0.25 0.16 -0.55 8.46 8.30 1z09A4 SER 32 HA -0.02 0.29 0.76 -0.75 4.49 4.76 1z09A4 SER 32 HB2 -0.01 0.17 -0.14 -0.04 3.95 3.92 1z09A4 SER 32 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87 1z09A4 THR 33 H -0.01 0.40 0.30 -0.55 8.28 8.42 1z09A4 THR 33 HA -0.01 0.20 0.78 -0.75 4.39 4.61 1z09A4 THR 33 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 1z09A4 THR 33 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 1z09A4 MET 34 H -0.00 -0.02 -0.39 -0.55 8.47 7.51 1z09A4 MET 34 HA 0.00 0.25 0.64 -0.75 4.52 4.66 1z09A4 MET 34 HB2 0.02 0.00 -0.04 -0.04 2.15 2.09 1z09A4 MET 34 HB3 0.03 -0.24 0.06 -0.04 2.03 1.84 1z09A4 MET 34 HG2 -0.01 0.10 0.03 -0.04 2.63 2.71 1z09A4 MET 34 HG3 0.00 0.00 -0.13 -0.04 2.56 2.40 1z09A4 MET 34 HE3 -0.07 0.01 -0.17 -0.04 2.10 1.84 1z09A4 ASP 35 H 0.02 0.08 0.12 -0.55 8.40 8.07 1z09A4 ASP 35 HA 0.01 0.16 0.42 -0.75 4.63 4.46 1z09A4 ASP 35 HB2 0.03 -0.27 0.25 -0.04 2.71 2.67 1z09A4 ASP 35 HB3 0.01 0.06 0.10 -0.04 2.70 2.84 1z09A4 ASN 36 H 0.03 -0.19 -0.01 -0.55 8.53 7.82 1z09A4 ASN 36 HA 0.01 0.14 0.32 -0.75 4.76 4.47 1z09A4 ASN 36 HB2 0.01 0.02 -0.58 -0.04 2.88 2.28 1z09A4 ASN 36 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.72 1z09A4 ASN 36 HD21 0.00 -0.12 0.03 -0.04 7.03 6.90 1z09A4 ASN 36 HD22 -0.00 0.03 0.04 -0.04 7.74 7.76 1z09A4 PRO 37 HA 0.00 0.15 0.46 -0.51 4.44 4.54 1z09A4 PRO 37 HB2 -0.00 0.07 0.03 -0.04 2.28 2.34 1z09A4 PRO 37 HB3 -0.00 0.10 0.12 -0.04 2.02 2.20 1z09A4 PRO 37 HG2 0.02 -0.00 0.12 -0.04 2.03 2.12 1z09A4 PRO 37 HG3 0.01 0.14 0.08 -0.04 2.03 2.22 1z09A4 PRO 37 HD2 0.02 -0.04 0.18 -0.04 3.68 3.79 1z09A4 PRO 37 HD3 0.01 0.26 0.10 -0.04 3.65 3.98 1z09A4 THR 38 H 0.04 0.02 -0.13 -0.55 8.28 7.67 1z09A4 THR 38 HA 0.13 0.12 0.39 -0.75 4.39 4.27 1z09A4 THR 38 HB 0.08 -0.13 0.04 -0.04 4.32 4.27 1z09A4 THR 38 HG23 0.26 0.04 -0.08 -0.04 1.22 1.40 1z09A4 THR 39 H 0.06 -0.05 -0.45 -0.55 8.28 7.29 1z09A4 THR 39 HA 0.07 0.04 0.28 -0.75 4.39 4.03 1z09A4 THR 39 HB 0.02 0.28 0.10 -0.04 4.32 4.68 1z09A4 THR 39 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1z09A4 THR 40 H 0.03 0.29 -0.23 -0.55 8.28 7.82 1z09A4 THR 40 HA 0.03 0.12 0.62 -0.75 4.39 4.41 1z09A4 THR 40 HB 0.00 0.02 0.12 -0.04 4.32 4.42 1z09A4 THR 40 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1z09A4 GLN 41 H -0.02 0.56 0.04 -0.55 8.47 8.50 1z09A4 GLN 41 HA -0.09 0.03 0.39 -0.75 4.36 3.94 1z09A4 GLN 41 HB2 -0.28 -0.02 0.06 -0.04 2.15 1.88 1z09A4 GLN 41 HB3 -0.12 0.07 0.15 -0.04 2.02 2.07 1z09A4 GLN 41 HG2 -0.08 0.08 0.30 -0.04 2.40 2.66 1z09A4 GLN 41 HG3 -1.05 0.04 -0.09 -0.04 2.39 1.24 1z09A4 GLN 41 HE21 -1.15 0.02 -0.07 -0.04 6.97 5.73 1z09A4 GLN 41 HE22 -0.12 0.00 -0.04 -0.04 7.69 7.49 1z09A4 TYR 42 H 0.04 0.44 -0.23 -0.55 8.29 7.99 1z09A4 TYR 42 HA 0.02 0.07 0.56 -0.75 4.56 4.46 1z09A4 TYR 42 HB2 0.02 0.15 0.08 -0.04 3.06 3.27 1z09A4 TYR 42 HB3 0.02 -0.02 -0.04 -0.04 2.98 2.90 1z09A4 TYR 42 HD2 -0.00 0.08 0.01 -0.04 7.15 7.20 1z09A4 TYR 42 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1z09A4 ALA 43 H 0.15 0.29 -0.20 -0.55 8.40 8.09 1z09A4 ALA 43 HA 0.18 -0.02 0.37 -0.75 4.34 4.11 1z09A4 ALA 43 HB3 0.07 0.01 0.25 -0.04 1.41 1.71 1z09A4 SER 44 H 0.08 0.58 -0.13 -0.55 8.46 8.45 1z09A4 SER 44 HA 0.17 0.04 0.42 -0.75 4.49 4.37 1z09A4 SER 44 HB2 0.04 0.07 0.09 -0.04 3.95 4.11 1z09A4 SER 44 HB3 0.07 -0.05 0.03 -0.04 3.93 3.94 1z09A4 LEU 45 H 0.07 0.30 -0.31 -0.55 8.37 7.89 1z09A4 LEU 45 HA 0.07 0.00 0.42 -0.75 4.35 4.08 1z09A4 LEU 45 HB2 0.00 0.11 0.19 -0.04 1.64 1.90 1z09A4 LEU 45 HB3 0.08 0.04 0.19 -0.04 1.64 1.91 1z09A4 LEU 45 HG 0.04 -0.04 0.06 -0.04 1.64 1.66 1z09A4 LEU 45 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 1z09A4 LEU 45 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.64 1z09A4 MET 46 H 0.15 0.93 -0.06 -0.55 8.47 8.95 1z09A4 MET 46 HA 0.11 -0.05 0.36 -0.75 4.52 4.19 1z09A4 MET 46 HB2 0.22 0.15 0.11 -0.04 2.15 2.59 1z09A4 MET 46 HB3 0.18 -0.08 -0.06 -0.04 2.03 2.03 1z09A4 MET 46 HG2 0.13 -0.03 0.02 -0.04 2.63 2.71 1z09A4 MET 46 HG3 0.14 -0.06 -0.13 -0.04 2.56 2.47 1z09A4 MET 46 HE3 -0.11 -0.02 -0.10 -0.04 2.10 1.83 1z09A4 HIS 47 H 0.27 0.71 -0.18 -0.55 8.41 8.66 1z09A4 HIS 47 HA -0.27 -0.04 0.32 -0.75 4.63 3.88 1z09A4 HIS 47 HB2 0.33 0.09 0.13 -0.04 3.26 3.76 1z09A4 HIS 47 HB3 0.11 0.08 0.22 -0.04 3.20 3.57 1z09A4 HIS 47 HD2 -0.40 -0.06 -0.04 -0.04 6.97 6.42 1z09A4 HIS 47 HE1 0.05 -0.02 -0.15 -0.04 7.75 7.59 1z09A4 SER 48 H 0.07 0.50 -0.07 -0.55 8.46 8.41 1z09A4 SER 48 HA -0.24 -0.01 0.34 -0.75 4.49 3.83 1z09A4 SER 48 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 1z09A4 SER 48 HB3 0.04 0.06 0.14 -0.04 3.93 4.13 1z09A4 PHE 49 H 0.14 0.49 -0.18 -0.55 8.34 8.24 1z09A4 PHE 49 HA -0.06 -0.02 0.39 -0.75 4.62 4.17 1z09A4 PHE 49 HB2 -0.02 0.03 0.11 -0.04 3.15 3.23 1z09A4 PHE 49 HB3 -0.03 0.09 0.16 -0.04 3.06 3.23 1z09A4 PHE 49 HD2 -0.03 0.03 -0.13 -0.04 7.28 7.11 1z09A4 PHE 49 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.25 1z09A4 PHE 49 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 1z09A4 ILE 50 H 0.09 0.81 -0.04 -0.55 8.25 8.56 1z09A4 ILE 50 HA -0.06 -0.07 0.37 -0.75 4.18 3.67 1z09A4 ILE 50 HB -0.28 0.18 0.15 -0.04 1.89 1.90 1z09A4 ILE 50 HG12 0.07 -0.11 -0.03 -0.04 1.49 1.38 1z09A4 ILE 50 HG13 0.15 0.14 0.10 -0.04 1.21 1.56 1z09A4 ILE 50 HG23 -0.19 -0.04 -0.08 -0.04 0.93 0.58 1z09A4 ILE 50 HD13 -0.08 -0.03 -0.24 -0.04 0.88 0.48 1z09A4 LEU 51 H -0.26 0.64 -0.18 -0.55 8.37 8.02 1z09A4 LEU 51 HA -0.17 -0.05 0.36 -0.75 4.35 3.74 1z09A4 LEU 51 HB2 -0.28 0.25 0.16 -0.04 1.64 1.73 1z09A4 LEU 51 HB3 -0.18 -0.07 -0.01 -0.04 1.64 1.34 1z09A4 LEU 51 HG -0.38 0.05 0.03 -0.04 1.64 1.30 1z09A4 LEU 51 HD13 -0.40 -0.00 -0.06 -0.04 0.93 0.43 1z09A4 LEU 51 HD23 -0.10 -0.03 0.01 -0.04 0.89 0.73 1z09A4 LYS 52 H -0.25 0.46 -0.37 -0.55 8.42 7.71 1z09A4 LYS 52 HA -0.16 -0.02 0.41 -0.75 4.32 3.80 1z09A4 LYS 52 HB2 -0.24 0.11 0.19 -0.04 1.87 1.89 1z09A4 LYS 52 HB3 -0.51 0.10 0.20 -0.04 1.79 1.53 1z09A4 LYS 52 HG2 -0.21 -0.02 0.01 -0.04 1.46 1.20 1z09A4 LYS 52 HG3 -0.17 -0.08 0.03 -0.04 1.46 1.20 1z09A4 LYS 52 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 1z09A4 LYS 52 HD3 -0.11 0.00 0.03 -0.04 1.68 1.56 1z09A4 LYS 52 HE2 -0.10 0.05 -0.02 -0.04 2.99 2.87 1z09A4 LYS 52 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.85 1z09A4 ALA 53 H -0.38 0.51 -0.07 -0.55 8.40 7.91 1z09A4 ALA 53 HA -0.18 -0.02 0.43 -0.75 4.34 3.81 1z09A4 ALA 53 HB3 -0.18 0.03 0.11 -0.04 1.41 1.33 1z09A4 ARG 54 H -0.13 0.51 -0.08 -0.55 8.46 8.20 1z09A4 ARG 54 HA -0.05 -0.07 0.31 -0.75 4.34 3.77 1z09A4 ARG 54 HB2 -0.07 -0.04 0.12 -0.04 1.90 1.87 1z09A4 ARG 54 HB3 -0.09 0.15 0.14 -0.04 1.80 1.96 1z09A4 ARG 54 HG2 -0.04 0.03 -0.09 -0.04 1.67 1.53 1z09A4 ARG 54 HG3 -0.03 -0.04 0.10 -0.04 1.67 1.66 1z09A4 ARG 54 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 1z09A4 ARG 54 HD3 -0.02 0.01 0.00 -0.04 3.22 3.16 1z09A4 SER 55 H -0.11 0.55 -0.33 -0.55 8.46 8.03 1z09A4 SER 55 HA -0.05 -0.00 0.41 -0.75 4.49 4.09 1z09A4 SER 55 HB2 -0.09 0.09 0.16 -0.04 3.95 4.08 1z09A4 SER 55 HB3 -0.10 0.09 0.29 -0.04 3.93 4.18 1z09A4 THR 56 H -0.10 0.83 0.16 -0.55 8.28 8.63 1z09A4 THR 56 HA -0.05 -0.01 0.41 -0.75 4.39 3.99 1z09A4 THR 56 HB -0.09 0.07 0.15 -0.04 4.32 4.40 1z09A4 THR 56 HG23 -0.08 0.02 0.01 -0.04 1.22 1.12 1z09A4 VAL 57 H -0.06 0.93 -0.12 -0.55 8.24 8.44 1z09A4 VAL 57 HA -0.03 -0.05 0.34 -0.75 4.13 3.64 1z09A4 VAL 57 HB -0.04 0.15 0.07 -0.04 2.12 2.26 1z09A4 VAL 57 HG13 -0.02 -0.04 -0.24 -0.04 0.97 0.63 1z09A4 VAL 57 HG23 -0.04 -0.09 -0.10 -0.04 0.95 0.69 1z09A4 ARG 58 H -0.04 0.70 -0.19 -0.55 8.46 8.38 1z09A4 ARG 58 HA -0.02 -0.18 0.49 -0.75 4.34 3.88 1z09A4 ARG 58 HB2 -0.02 -0.15 0.21 -0.04 1.90 1.89 1z09A4 ARG 58 HB3 -0.03 0.28 0.28 -0.04 1.80 2.28 1z09A4 ARG 58 HG2 -0.02 0.14 -0.09 -0.04 1.67 1.66 1z09A4 ARG 58 HG3 -0.02 -0.06 0.18 -0.04 1.67 1.73 1z09A4 ARG 58 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 1z09A4 ARG 58 HD3 -0.02 0.02 -0.25 -0.04 3.22 2.92 1z09A4 ASP 59 H -0.03 0.43 -0.28 -0.55 8.40 7.97 1z09A4 ASP 59 HA -0.02 0.02 0.38 -0.75 4.63 4.26 1z09A4 ASP 59 HB2 -0.03 0.03 0.16 -0.04 2.71 2.83 1z09A4 ASP 59 HB3 -0.02 0.09 0.13 -0.04 2.70 2.86 1z09A4 ILE 60 H -0.02 0.28 -0.39 -0.55 8.25 7.57 1z09A4 ILE 60 HA -0.01 0.01 0.44 -0.75 4.18 3.87 1z09A4 ILE 60 HB -0.01 0.12 0.04 -0.04 1.89 2.00 1z09A4 ILE 60 HG12 -0.02 0.10 0.03 -0.04 1.49 1.56 1z09A4 ILE 60 HG13 -0.01 -0.06 0.03 -0.04 1.21 1.13 1z09A4 ILE 60 HG23 -0.01 -0.03 0.08 -0.04 0.93 0.93 1z09A4 ILE 60 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.80 1z09A4 ASP 61 H -0.01 0.61 -0.62 -0.55 8.40 7.82 1z09A4 ASP 61 HA -0.01 0.07 0.55 -0.75 4.63 4.49 1z09A4 ASP 61 HB2 -0.01 -0.04 -0.39 -0.04 2.71 2.22 1z09A4 ASP 61 HB3 -0.01 -0.15 -0.08 -0.04 2.70 2.42 1z09A4 PRO 62 HA -0.01 0.07 0.44 -0.51 4.44 4.43 1z09A4 PRO 62 HB2 -0.00 0.03 0.08 -0.04 2.28 2.34 1z09A4 PRO 62 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.11 1z09A4 PRO 62 HG2 -0.00 0.07 0.16 -0.04 2.03 2.22 1z09A4 PRO 62 HG3 -0.00 0.01 0.11 -0.04 2.03 2.11 1z09A4 PRO 62 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 1z09A4 PRO 62 HD3 -0.00 0.11 0.18 -0.04 3.65 3.89 1z09A4 GLN 63 H -0.01 0.08 -0.18 -0.55 8.47 7.82 1z09A4 GLN 63 HA -0.01 0.05 0.35 -0.75 4.36 3.99 1z09A4 GLN 63 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 1z09A4 GLN 63 HB3 -0.01 0.29 0.31 -0.04 2.02 2.57 1z09A4 GLN 63 HG2 -0.01 -0.20 -0.48 -0.04 2.40 1.68 1z09A4 GLN 63 HG3 -0.00 -0.02 -0.11 -0.04 2.39 2.21 1z09A4 GLN 63 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.83 1z09A4 GLN 63 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 1z09A4 ASN 64 H -0.01 0.15 0.07 -0.55 8.53 8.19 1z09A4 ASN 64 HA -0.00 0.15 0.73 -0.75 4.76 4.88 1z09A4 ASN 64 HB2 -0.01 0.04 -0.29 -0.04 2.88 2.57 1z09A4 ASN 64 HB3 -0.00 -0.08 0.05 -0.04 2.79 2.72 1z09A4 ASN 64 HD21 -0.01 0.12 -0.04 -0.04 7.03 7.05 1z09A4 ASN 64 HD22 -0.01 -0.02 -0.14 -0.04 7.74 7.53 1z09A4 ASP 65 H 0.00 0.22 0.11 -0.55 8.40 8.18 1z09A4 ASP 65 HA -0.01 0.07 0.57 -0.75 4.63 4.51 1z09A4 ASP 65 HB2 0.01 0.12 -0.46 -0.04 2.71 2.33 1z09A4 ASP 65 HB3 0.02 -0.03 -0.12 -0.04 2.70 2.53 1z09A4 LEU 66 H 0.00 0.13 0.09 -0.55 8.37 8.05 1z09A4 LEU 66 HA 0.03 0.01 0.47 -0.75 4.35 4.12 1z09A4 LEU 66 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1z09A4 LEU 66 HB3 0.02 0.04 0.13 -0.04 1.64 1.78 1z09A4 LEU 66 HG 0.05 -0.02 -0.32 -0.04 1.64 1.31 1z09A4 LEU 66 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 1z09A4 LEU 66 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 1z09A4 THR 67 H 0.07 0.12 0.27 -0.55 8.28 8.20 1z09A4 THR 67 HA 0.10 0.17 0.67 -0.75 4.39 4.58 1z09A4 THR 67 HB 0.09 -0.02 0.16 -0.04 4.32 4.50 1z09A4 THR 67 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 1z09A4 PHE 68 H 0.16 0.03 0.08 -0.55 8.34 8.06 1z09A4 PHE 68 HA 0.04 0.17 0.52 -0.75 4.62 4.59 1z09A4 PHE 68 HB2 0.02 0.02 -0.61 -0.04 3.15 2.54 1z09A4 PHE 68 HB3 0.02 -0.06 -0.07 -0.04 3.06 2.92 1z09A4 PHE 68 HD2 0.03 0.10 0.11 -0.04 7.28 7.48 1z09A4 PHE 68 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.34 1z09A4 PHE 68 HZ 0.02 -0.00 -0.00 -0.04 7.32 7.29 1z09A4 LEU 69 H -0.46 0.46 0.34 -0.55 8.37 8.16 1z09A4 LEU 69 HA 0.00 0.18 0.88 -0.75 4.35 4.65 1z09A4 LEU 69 HB2 0.01 0.04 -0.25 -0.04 1.64 1.39 1z09A4 LEU 69 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 1z09A4 LEU 69 HG 0.00 0.02 -0.11 -0.04 1.64 1.51 1z09A4 LEU 69 HD13 0.04 -0.00 0.09 -0.04 0.93 1.02 1z09A4 LEU 69 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 1z09A4 ARG 70 H -0.01 0.16 0.12 -0.55 8.46 8.18 1z09A4 ARG 70 HA -0.06 0.35 0.86 -0.75 4.34 4.74 1z09A4 ARG 70 HB2 -0.00 -0.07 -0.06 -0.04 1.90 1.74 1z09A4 ARG 70 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.70 1z09A4 ARG 70 HG2 -0.02 -0.04 -0.05 -0.04 1.67 1.52 1z09A4 ARG 70 HG3 -0.10 0.11 0.28 -0.04 1.67 1.92 1z09A4 ARG 70 HD2 -0.30 0.10 -0.06 -0.04 3.22 2.92 1z09A4 ARG 70 HD3 -0.00 -0.14 -0.41 -0.04 3.22 2.62 1z09A4 ILE 71 H -0.05 0.62 0.31 -0.55 8.25 8.58 1z09A4 ILE 71 HA -0.02 0.08 0.78 -0.75 4.18 4.27 1z09A4 ILE 71 HB -0.09 -0.03 0.18 -0.04 1.89 1.91 1z09A4 ILE 71 HG12 -0.00 0.02 -0.02 -0.04 1.49 1.44 1z09A4 ILE 71 HG13 -0.03 -0.03 0.00 -0.04 1.21 1.11 1z09A4 ILE 71 HG23 -0.07 0.04 -0.00 -0.04 0.93 0.85 1z09A4 ILE 71 HD13 -0.25 0.00 -0.03 -0.04 0.88 0.55 1z09A4 ARG 72 H -0.01 0.12 0.23 -0.55 8.46 8.24 1z09A4 ARG 72 HA -0.02 0.08 0.62 -0.75 4.34 4.26 1z09A4 ARG 72 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 1z09A4 ARG 72 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.84 1z09A4 ARG 72 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.61 1z09A4 ARG 72 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 1z09A4 ARG 72 HD2 -0.01 0.02 0.05 -0.04 3.22 3.24 1z09A4 ARG 72 HD3 -0.00 0.01 0.00 -0.04 3.22 3.18 1z09A4 SER 73 H -0.02 0.25 0.26 -0.55 8.46 8.39 1z09A4 SER 73 HA -0.02 0.16 0.81 -0.75 4.49 4.68 1z09A4 SER 73 HB2 -0.04 0.24 0.19 -0.04 3.95 4.30 1z09A4 SER 73 HB3 -0.03 -0.05 0.06 -0.04 3.93 3.87 1z09A4 LYS 74 H -0.01 0.19 0.12 -0.55 8.42 8.16 1z09A4 LYS 74 HA -0.01 0.08 0.39 -0.75 4.32 4.03 1z09A4 LYS 74 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.95 1z09A4 LYS 74 HB3 -0.00 0.05 0.18 -0.04 1.79 1.97 1z09A4 LYS 74 HG2 -0.00 0.01 0.06 -0.04 1.46 1.49 1z09A4 LYS 74 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 1z09A4 LYS 74 HD2 -0.01 -0.07 -0.11 -0.04 1.69 1.45 1z09A4 LYS 74 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1z09A4 LYS 74 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1z09A4 LYS 74 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1z09A4 LYS 75 H -0.02 0.03 -1.01 -0.55 8.42 6.87 1z09A4 LYS 75 HA -0.01 0.19 0.77 -0.75 4.32 4.51 1z09A4 LYS 75 HB2 -0.02 -0.06 -0.10 -0.04 1.87 1.66 1z09A4 LYS 75 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 1z09A4 LYS 75 HG2 -0.00 0.14 -0.08 -0.04 1.46 1.48 1z09A4 LYS 75 HG3 -0.00 -0.20 -0.76 -0.04 1.46 0.46 1z09A4 LYS 75 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 1z09A4 LYS 75 HD3 0.02 0.01 -0.06 -0.04 1.68 1.60 1z09A4 LYS 75 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.85 1z09A4 LYS 75 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1z09A4 ASN 76 H -0.03 0.05 0.16 -0.55 8.53 8.15 1z09A4 ASN 76 HA -0.04 0.11 0.46 -0.75 4.76 4.54 1z09A4 ASN 76 HB2 -0.07 0.02 0.06 -0.04 2.88 2.85 1z09A4 ASN 76 HB3 -0.06 0.26 -0.16 -0.04 2.79 2.78 1z09A4 ASN 76 HD21 -0.11 0.07 -0.23 -0.04 7.03 6.72 1z09A4 ASN 76 HD22 -0.14 -0.04 -0.18 -0.04 7.74 7.33 1z09A4 GLU 77 H -0.05 0.65 0.40 -0.55 8.60 9.06 1z09A4 GLU 77 HA -0.04 0.10 0.84 -0.75 4.29 4.43 1z09A4 GLU 77 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.09 1z09A4 GLU 77 HB3 -0.03 0.05 0.20 -0.04 1.99 2.17 1z09A4 GLU 77 HG2 -0.04 0.01 -0.28 -0.04 2.34 2.00 1z09A4 GLU 77 HG3 -0.02 -0.03 -0.05 -0.04 2.34 2.19 1z09A4 ILE 78 H -0.06 0.55 0.27 -0.55 8.25 8.46 1z09A4 ILE 78 HA -0.08 0.15 0.86 -0.75 4.18 4.36 1z09A4 ILE 78 HB -0.09 -0.11 0.25 -0.04 1.89 1.91 1z09A4 ILE 78 HG12 -0.08 0.11 -0.12 -0.04 1.49 1.36 1z09A4 ILE 78 HG13 -0.10 -0.03 -0.08 -0.04 1.21 0.96 1z09A4 ILE 78 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.69 1z09A4 ILE 78 HD13 -0.12 0.02 -0.30 -0.04 0.88 0.44 1z09A4 MET 79 H -0.06 0.33 0.14 -0.55 8.47 8.33 1z09A4 MET 79 HA -0.12 0.26 1.00 -0.75 4.52 4.90 1z09A4 MET 79 HB2 -0.08 0.01 0.08 -0.04 2.15 2.12 1z09A4 MET 79 HB3 -0.08 -0.11 0.27 -0.04 2.03 2.08 1z09A4 MET 79 HG2 -0.29 -0.02 -0.10 -0.04 2.63 2.18 1z09A4 MET 79 HG3 -0.26 0.05 0.14 -0.04 2.56 2.45 1z09A4 MET 79 HE3 -0.11 -0.03 0.00 -0.04 2.10 1.93 1z09A4 VAL 80 H -0.18 0.53 0.26 -0.55 8.24 8.31 1z09A4 VAL 80 HA 0.00 0.27 0.98 -0.75 4.13 4.63 1z09A4 VAL 80 HB -0.02 -0.07 0.01 -0.04 2.12 2.00 1z09A4 VAL 80 HG13 0.04 0.00 -0.13 -0.04 0.97 0.85 1z09A4 VAL 80 HG23 0.02 0.05 -0.39 -0.04 0.95 0.60 1z09A4 ALA 81 H 0.06 0.28 0.07 -0.55 8.40 8.27 1z09A4 ALA 81 HA 0.03 0.15 0.61 -0.75 4.34 4.38 1z09A4 ALA 81 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1z09A4 PRO 82 HA 0.28 0.01 0.75 -0.51 4.44 4.98 1z09A4 PRO 82 HB2 0.09 0.02 -0.04 -0.04 2.28 2.31 1z09A4 PRO 82 HB3 0.09 -0.01 0.01 -0.04 2.02 2.07 1z09A4 PRO 82 HG2 0.05 0.11 0.11 -0.04 2.03 2.25 1z09A4 PRO 82 HG3 -0.01 -0.01 -0.00 -0.04 2.03 1.97 1z09A4 PRO 82 HD2 0.07 0.22 -0.02 -0.04 3.68 3.91 1z09A4 PRO 82 HD3 0.05 0.02 -0.14 -0.04 3.65 3.54 1z09A4 ASP 83 H 0.19 0.92 0.56 -0.55 8.40 9.53 1z09A4 ASP 83 HA 0.09 0.06 0.69 -0.75 4.63 4.72 1z09A4 ASP 83 HB2 0.12 0.13 -0.41 -0.04 2.71 2.51 1z09A4 ASP 83 HB3 0.13 0.01 -0.06 -0.04 2.70 2.73 1z09A4 LYS 84 H 0.07 0.16 0.14 -0.55 8.42 8.23 1z09A4 LYS 84 HA 0.03 0.02 0.36 -0.75 4.32 3.97 1z09A4 LYS 84 HB2 0.09 -0.01 0.02 -0.04 1.87 1.93 1z09A4 LYS 84 HB3 0.18 0.12 -0.02 -0.04 1.79 2.02 1z09A4 LYS 84 HG2 0.12 -0.02 0.06 -0.04 1.46 1.59 1z09A4 LYS 84 HG3 0.10 0.02 0.01 -0.04 1.46 1.54 1z09A4 LYS 84 HD2 0.04 -0.01 0.06 -0.04 1.69 1.73 1z09A4 LYS 84 HD3 0.05 0.01 0.06 -0.04 1.68 1.76 1z09A4 LYS 84 HE2 0.05 0.03 0.05 -0.04 2.99 3.08 1z09A4 LYS 84 HE3 0.05 -0.01 0.01 -0.04 2.99 2.99 1z09A4 ASP 85 H -0.04 0.09 -0.06 -0.55 8.40 7.85 1z09A4 ASP 85 HA -0.19 -0.03 0.31 -0.75 4.63 3.97 1z09A4 ASP 85 HB2 -0.21 -0.06 -0.18 -0.04 2.71 2.21 1z09A4 ASP 85 HB3 -0.75 0.25 0.07 -0.04 2.70 2.23 1z09A4 TYR 86 H 0.04 0.37 -0.64 -0.55 8.29 7.51 1z09A4 TYR 86 HA -0.00 -0.05 0.77 -0.75 4.56 4.53 1z09A4 TYR 86 HB2 0.01 0.09 -0.03 -0.04 3.06 3.09 1z09A4 TYR 86 HB3 -0.06 -0.04 -0.00 -0.04 2.98 2.84 1z09A4 TYR 86 HD2 -0.03 0.01 0.04 -0.04 7.15 7.13 1z09A4 TYR 86 HE2 -0.01 -0.08 0.02 -0.04 6.85 6.74 1z09A4 PHE 87 H -0.22 1.13 0.39 -0.55 8.34 9.10 1z09A4 PHE 87 HA 0.09 0.17 0.83 -0.75 4.62 4.95 1z09A4 PHE 87 HB2 0.07 -0.04 -0.06 -0.04 3.15 3.09 1z09A4 PHE 87 HB3 0.08 -0.03 -0.33 -0.04 3.06 2.73 1z09A4 PHE 87 HD2 0.08 -0.06 -0.46 -0.04 7.28 6.79 1z09A4 PHE 87 HE2 0.03 0.02 -0.13 -0.04 7.38 7.26 1z09A4 PHE 87 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 1z09A4 LEU 88 H 0.18 0.32 0.08 -0.55 8.37 8.40 1z09A4 LEU 88 HA -0.04 0.25 1.11 -0.75 4.35 4.92 1z09A4 LEU 88 HB2 -0.01 0.08 -0.11 -0.04 1.64 1.55 1z09A4 LEU 88 HB3 -0.02 -0.09 -0.18 -0.04 1.64 1.30 1z09A4 LEU 88 HG 0.04 -0.04 -0.07 -0.04 1.64 1.54 1z09A4 LEU 88 HD13 0.02 0.01 -0.23 -0.04 0.93 0.69 1z09A4 LEU 88 HD23 0.08 0.04 0.00 -0.04 0.89 0.97 1z09A4 ILE 89 H 0.05 0.43 0.28 -0.55 8.25 8.46 1z09A4 ILE 89 HA 0.04 0.44 0.90 -0.75 4.18 4.81 1z09A4 ILE 89 HB 0.05 -0.07 0.21 -0.04 1.89 2.04 1z09A4 ILE 89 HG12 0.24 -0.02 -0.08 -0.04 1.49 1.59 1z09A4 ILE 89 HG13 0.18 -0.02 -0.07 -0.04 1.21 1.26 1z09A4 ILE 89 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1z09A4 ILE 89 HD13 0.15 0.05 -0.15 -0.04 0.88 0.89 1z09A4 VAL 90 H -0.03 0.39 0.18 -0.55 8.24 8.24 1z09A4 VAL 90 HA -0.02 0.07 0.95 -0.75 4.13 4.37 1z09A4 VAL 90 HB -0.04 -0.08 0.18 -0.04 2.12 2.14 1z09A4 VAL 90 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 1z09A4 VAL 90 HG23 -0.01 -0.04 -0.36 -0.04 0.95 0.51 1z09A4 ILE 91 H -0.05 0.62 0.38 -0.55 8.25 8.65 1z09A4 ILE 91 HA -0.08 0.19 0.76 -0.75 4.18 4.29 1z09A4 ILE 91 HB -0.09 0.02 0.35 -0.04 1.89 2.13 1z09A4 ILE 91 HG12 -0.27 -0.06 -0.04 -0.04 1.49 1.08 1z09A4 ILE 91 HG13 -0.12 -0.04 -0.13 -0.04 1.21 0.88 1z09A4 ILE 91 HG23 -0.15 -0.00 -0.07 -0.04 0.93 0.67 1z09A4 ILE 91 HD13 -0.07 -0.02 -0.07 -0.04 0.88 0.69 1z09A4 GLN 92 H -0.05 0.40 0.41 -0.55 8.47 8.68 1z09A4 GLN 92 HA -0.03 -0.01 0.91 -0.75 4.36 4.47 1z09A4 GLN 92 HB2 -0.01 0.18 -0.03 -0.04 2.15 2.24 1z09A4 GLN 92 HB3 -0.02 0.12 -0.35 -0.04 2.02 1.73 1z09A4 GLN 92 HG2 -0.03 0.06 0.03 -0.04 2.40 2.42 1z09A4 GLN 92 HG3 -0.02 -0.09 -0.24 -0.04 2.39 2.00 1z09A4 GLN 92 HE21 -0.02 0.08 -0.04 -0.04 6.97 6.94 1z09A4 GLN 92 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 1z09A4 ASN 93 H -0.02 0.59 0.10 -0.55 8.53 8.66 1z09A4 ASN 93 HA -0.02 -0.01 0.46 -0.75 4.76 4.44 1z09A4 ASN 93 HB2 -0.03 -0.02 -0.52 -0.04 2.88 2.27 1z09A4 ASN 93 HB3 -0.02 -0.01 -0.16 -0.04 2.79 2.56 1z09A4 ASN 93 HD21 -0.02 -0.06 0.03 -0.04 7.03 6.94 1z09A4 ASN 93 HD22 -0.02 0.26 0.45 -0.04 7.74 8.39 1z09A4 PRO 94 HA -0.00 0.11 0.39 -0.51 4.44 4.42 1z09A4 PRO 94 HB2 -0.00 0.05 0.04 -0.04 2.28 2.33 1z09A4 PRO 94 HB3 -0.00 0.05 0.07 -0.04 2.02 2.09 1z09A4 PRO 94 HG2 -0.00 -0.17 0.15 -0.04 2.03 1.97 1z09A4 PRO 94 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 1z09A4 PRO 94 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1z09A4 PRO 94 HD3 -0.01 0.18 0.14 -0.04 3.65 3.92 1z09A4 THR 95 H -0.01 -0.06 0.08 -0.55 8.28 7.74 1z09A4 THR 95 HA -0.01 0.22 0.50 -0.75 4.39 4.35 1z09A4 THR 95 HB -0.00 0.13 -0.05 -0.04 4.32 4.36 1z09A4 THR 95 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.96 1z09A4 GLU 96 H -0.01 -0.09 -0.00 -0.55 8.60 7.96 1z09A4 GLU 96 HA -0.01 0.22 0.41 -0.75 4.29 4.15 1z09A4 GLU 96 HB2 -0.00 0.12 -0.35 -0.04 2.09 1.81 1z09A4 GLU 96 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.85 1z09A4 GLU 96 HG2 -0.01 0.00 0.01 -0.04 2.34 2.31 1z09A4 GLU 96 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40