============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 3 0.840 26.632 41.591 38.803 -99.200 -91.000 TYR 4 0.840 25.836 34.850 43.847 -99.200 -91.000 TYR 5 0.840 32.837 39.874 46.669 -99.200 -91.000 PHE 12 1.000 46.555 33.383 47.164 -99.200 -91.000 PHE 23 1.000 38.427 33.686 34.598 -99.200 -91.000 HIS 29 0.900 31.103 23.528 28.678 -99.200 -91.000 TYR 30 0.840 29.867 29.746 30.421 -99.200 -91.000 PHE 39 1.000 33.413 32.384 32.638 -99.200 -91.000 TRP 40 1.040 32.181 39.096 32.920 -99.200 -91.000 TRP6 40 1.020 30.178 38.929 34.171 -99.200 -91.000 PHE 47 1.000 33.845 44.141 44.703 -99.200 -91.000 PHE 53 1.000 31.243 45.629 48.556 -99.200 -91.000 PHE 74 1.000 33.753 30.358 37.722 -99.200 -91.000 TRP 77 1.040 35.062 24.154 41.657 -99.200 -91.000 TRP6 77 1.020 36.248 24.971 39.778 -99.200 -91.000 TYR 84 0.840 44.964 28.926 52.346 -99.200 -91.000 PHE 89 1.000 28.906 43.368 43.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hzeE1 ALA 2 HA -0.07 -0.07 0.28 -0.75 4.34 3.73 3hzeE1 ALA 2 HB3 -0.11 0.01 0.03 -0.04 1.41 1.29 3hzeE1 THR 3 H -0.16 0.15 0.18 -0.55 8.28 7.91 3hzeE1 THR 3 HA -0.14 0.15 0.93 -0.75 4.39 4.57 3hzeE1 THR 3 HB -0.22 -0.02 0.12 -0.04 4.32 4.15 3hzeE1 THR 3 HG23 -0.54 0.00 -0.14 -0.04 1.22 0.50 3hzeE1 TYR 4 H -0.33 0.83 0.41 -0.55 8.29 8.65 3hzeE1 TYR 4 HA -0.21 0.15 0.84 -0.75 4.56 4.59 3hzeE1 TYR 4 HB2 -1.43 0.01 0.04 -0.04 3.06 1.64 3hzeE1 TYR 4 HB3 -0.48 0.02 -0.10 -0.04 2.98 2.38 3hzeE1 TYR 4 HD2 0.04 0.01 -0.20 -0.04 7.15 6.96 3hzeE1 TYR 4 HE2 0.04 -0.00 -0.11 -0.04 6.85 6.74 3hzeE1 TYR 5 H 0.12 0.64 0.35 -0.55 8.29 8.85 3hzeE1 TYR 5 HA -0.05 0.28 1.08 -0.75 4.56 5.11 3hzeE1 TYR 5 HB2 0.05 -0.04 0.04 -0.04 3.06 3.07 3hzeE1 TYR 5 HB3 -0.02 0.08 0.09 -0.04 2.98 3.09 3hzeE1 TYR 5 HD2 -0.01 0.11 -0.15 -0.04 7.15 7.06 3hzeE1 TYR 5 HE2 -0.02 0.07 -0.05 -0.04 6.85 6.80 3hzeE1 TYR 6 H -0.17 0.81 0.40 -0.55 8.29 8.78 3hzeE1 TYR 6 HA 0.18 0.19 1.00 -0.75 4.56 5.17 3hzeE1 TYR 6 HB2 0.23 0.02 0.01 -0.04 3.06 3.28 3hzeE1 TYR 6 HB3 0.07 -0.09 -0.34 -0.04 2.98 2.58 3hzeE1 TYR 6 HD2 0.07 -0.02 -0.56 -0.04 7.15 6.59 3hzeE1 TYR 6 HE2 0.31 -0.05 -0.37 -0.04 6.85 6.71 3hzeE1 ILE 7 H 0.30 0.38 0.43 -0.55 8.25 8.81 3hzeE1 ILE 7 HA 0.10 0.46 1.04 -0.75 4.18 5.03 3hzeE1 ILE 7 HB 0.08 0.01 -0.01 -0.04 1.89 1.93 3hzeE1 ILE 7 HG12 0.10 -0.01 0.10 -0.04 1.49 1.64 3hzeE1 ILE 7 HG13 0.17 -0.12 0.04 -0.04 1.21 1.25 3hzeE1 ILE 7 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.72 3hzeE1 ILE 7 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.72 3hzeE1 LEU 8 H 0.21 0.68 0.24 -0.55 8.37 8.95 3hzeE1 LEU 8 HA 0.21 0.25 1.06 -0.75 4.35 5.11 3hzeE1 LEU 8 HB2 0.45 0.00 -0.23 -0.04 1.64 1.81 3hzeE1 LEU 8 HB3 0.32 -0.05 0.04 -0.04 1.64 1.91 3hzeE1 LEU 8 HG 0.09 0.02 -0.19 -0.04 1.64 1.51 3hzeE1 LEU 8 HD13 -0.03 0.03 -0.09 -0.04 0.93 0.80 3hzeE1 LEU 8 HD23 0.13 -0.00 -0.16 -0.04 0.89 0.82 3hzeE1 ALA 9 H 0.11 0.62 0.38 -0.55 8.40 8.96 3hzeE1 ALA 9 HA 0.05 0.12 0.54 -0.75 4.34 4.30 3hzeE1 ALA 9 HB3 0.17 0.01 0.04 -0.04 1.41 1.58 3hzeE1 SER 10 H 0.04 0.15 0.21 -0.55 8.46 8.31 3hzeE1 SER 10 HA 0.03 0.31 0.56 -0.75 4.49 4.64 3hzeE1 SER 10 HB2 0.04 0.05 0.04 -0.04 3.95 4.05 3hzeE1 SER 10 HB3 0.02 0.11 0.15 -0.04 3.93 4.18 3hzeE1 LYS 11 H 0.03 0.85 0.35 -0.55 8.42 9.09 3hzeE1 LYS 11 HA 0.04 0.04 0.27 -0.75 4.32 3.92 3hzeE1 LYS 11 HB2 0.01 0.10 -0.23 -0.04 1.87 1.71 3hzeE1 LYS 11 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 3hzeE1 LYS 11 HG2 0.01 -0.03 -0.23 -0.04 1.46 1.17 3hzeE1 LYS 11 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.36 3hzeE1 LYS 11 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 3hzeE1 LYS 11 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 3hzeE1 LYS 11 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3hzeE1 LYS 11 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3hzeE1 LYS 12 H 0.05 0.18 -0.16 -0.55 8.42 7.94 3hzeE1 LYS 12 HA 0.03 0.02 0.34 -0.75 4.32 3.96 3hzeE1 LYS 12 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 3hzeE1 LYS 12 HB3 0.07 -0.01 0.03 -0.04 1.79 1.83 3hzeE1 LYS 12 HG2 0.06 0.05 -0.22 -0.04 1.46 1.31 3hzeE1 LYS 12 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 3hzeE1 LYS 12 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 3hzeE1 LYS 12 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 3hzeE1 LYS 12 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3hzeE1 LYS 12 HE3 0.02 0.00 -0.00 -0.04 2.99 2.96 3hzeE1 PHE 13 H 0.20 0.08 -0.36 -0.55 8.34 7.70 3hzeE1 PHE 13 HA 0.01 0.09 0.26 -0.75 4.62 4.22 3hzeE1 PHE 13 HB2 0.01 -0.05 0.08 -0.04 3.15 3.16 3hzeE1 PHE 13 HB3 0.02 0.08 0.08 -0.04 3.06 3.20 3hzeE1 PHE 13 HD2 0.02 -0.03 -0.09 -0.04 7.28 7.14 3hzeE1 PHE 13 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.29 3hzeE1 PHE 13 HZ 0.19 0.03 -0.00 -0.04 7.32 7.50 3hzeE1 LEU 14 H 0.14 0.44 -0.20 -0.55 8.37 8.20 3hzeE1 LEU 14 HA -0.12 0.02 0.37 -0.75 4.35 3.88 3hzeE1 LEU 14 HB2 0.04 0.07 -0.00 -0.04 1.64 1.71 3hzeE1 LEU 14 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.49 3hzeE1 LEU 14 HG 0.19 0.05 -0.12 -0.04 1.64 1.72 3hzeE1 LEU 14 HD13 0.11 -0.02 -0.25 -0.04 0.93 0.72 3hzeE1 LEU 14 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.81 3hzeE1 THR 15 H -0.01 0.34 -0.46 -0.55 8.28 7.60 3hzeE1 THR 15 HA -0.05 0.05 0.59 -0.75 4.39 4.23 3hzeE1 THR 15 HB -0.01 -0.07 0.22 -0.04 4.32 4.41 3hzeE1 THR 15 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 3hzeE1 GLU 16 H -0.03 0.35 0.15 -0.55 8.60 8.52 3hzeE1 GLU 16 HA -0.04 0.09 0.54 -0.75 4.29 4.12 3hzeE1 GLU 16 HB2 -0.02 -0.02 0.20 -0.04 2.09 2.21 3hzeE1 GLU 16 HB3 -0.01 -0.07 0.12 -0.04 1.99 1.98 3hzeE1 GLU 16 HG2 0.01 -0.10 0.07 -0.04 2.34 2.27 3hzeE1 GLU 16 HG3 -0.00 0.34 0.01 -0.04 2.34 2.64 3hzeE1 GLU 17 H -0.14 0.21 -0.61 -0.55 8.60 7.52 3hzeE1 GLU 17 HA -0.12 0.07 0.71 -0.75 4.29 4.19 3hzeE1 GLU 17 HB2 -0.72 0.50 0.09 -0.04 2.09 1.91 3hzeE1 GLU 17 HB3 -0.43 -0.09 0.03 -0.04 1.99 1.46 3hzeE1 GLU 17 HG2 -0.08 0.00 -0.90 -0.04 2.34 1.32 3hzeE1 GLU 17 HG3 -0.07 -0.18 -0.07 -0.04 2.34 1.98 3hzeE1 GLU 18 H -0.22 0.24 0.04 -0.55 8.60 8.12 3hzeE1 GLU 18 HA -0.14 0.27 1.04 -0.75 4.29 4.71 3hzeE1 GLU 18 HB2 -0.15 0.03 0.12 -0.04 2.09 2.05 3hzeE1 GLU 18 HB3 -0.13 -0.03 0.03 -0.04 1.99 1.82 3hzeE1 GLU 18 HG2 -0.61 0.12 -0.12 -0.04 2.34 1.70 3hzeE1 GLU 18 HG3 -0.25 -0.03 -0.09 -0.04 2.34 1.94 3hzeE1 PRO 19 HA -0.01 0.10 0.61 -0.51 4.44 4.63 3hzeE1 PRO 19 HB2 0.01 -0.07 0.24 -0.04 2.28 2.42 3hzeE1 PRO 19 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 3hzeE1 PRO 19 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 3hzeE1 PRO 19 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 3hzeE1 PRO 19 HD2 -0.08 0.13 0.19 -0.04 3.68 3.88 3hzeE1 PRO 19 HD3 -0.06 0.24 0.19 -0.04 3.65 3.98 3hzeE1 LEU 20 H -0.02 0.61 -0.39 -0.55 8.37 8.02 3hzeE1 LEU 20 HA 0.10 0.07 0.50 -0.75 4.35 4.26 3hzeE1 LEU 20 HB2 0.00 0.17 0.04 -0.04 1.64 1.81 3hzeE1 LEU 20 HB3 0.16 -0.06 0.08 -0.04 1.64 1.77 3hzeE1 LEU 20 HG -0.04 -0.03 -0.12 -0.04 1.64 1.41 3hzeE1 LEU 20 HD13 0.01 0.05 -0.02 -0.04 0.93 0.93 3hzeE1 LEU 20 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 3hzeE1 GLU 21 H 0.04 0.17 -0.27 -0.55 8.60 7.99 3hzeE1 GLU 21 HA 0.07 0.11 0.46 -0.75 4.29 4.18 3hzeE1 GLU 21 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 3hzeE1 GLU 21 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 3hzeE1 GLU 21 HG2 0.05 -0.04 0.02 -0.04 2.34 2.32 3hzeE1 GLU 21 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 3hzeE1 GLU 22 H 0.08 0.24 -0.12 -0.55 8.60 8.25 3hzeE1 GLU 22 HA 0.09 0.06 0.45 -0.75 4.29 4.14 3hzeE1 GLU 22 HB2 0.06 0.08 0.13 -0.04 2.09 2.32 3hzeE1 GLU 22 HB3 0.08 0.05 -0.08 -0.04 1.99 2.00 3hzeE1 GLU 22 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 3hzeE1 GLU 22 HG3 0.04 0.05 0.02 -0.04 2.34 2.42 3hzeE1 VAL 23 H 0.16 0.18 -0.33 -0.55 8.24 7.70 3hzeE1 VAL 23 HA 0.18 0.05 0.37 -0.75 4.13 3.98 3hzeE1 VAL 23 HB 0.32 0.15 0.13 -0.04 2.12 2.68 3hzeE1 VAL 23 HG13 0.35 -0.00 -0.13 -0.04 0.97 1.14 3hzeE1 VAL 23 HG23 0.18 0.04 0.03 -0.04 0.95 1.16 3hzeE1 PHE 24 H 0.47 0.48 -0.17 -0.55 8.34 8.57 3hzeE1 PHE 24 HA 0.14 0.02 0.43 -0.75 4.62 4.45 3hzeE1 PHE 24 HB2 0.12 0.11 0.17 -0.04 3.15 3.51 3hzeE1 PHE 24 HB3 0.14 -0.01 -0.04 -0.04 3.06 3.11 3hzeE1 PHE 24 HD2 0.17 0.07 0.01 -0.04 7.28 7.49 3hzeE1 PHE 24 HE2 0.22 -0.02 -0.12 -0.04 7.38 7.42 3hzeE1 PHE 24 HZ 0.31 0.02 -0.25 -0.04 7.32 7.36 3hzeE1 ARG 25 H 0.21 0.65 -0.04 -0.55 8.46 8.74 3hzeE1 ARG 25 HA 0.13 0.01 0.42 -0.75 4.34 4.15 3hzeE1 ARG 25 HB2 0.11 0.10 0.25 -0.04 1.90 2.31 3hzeE1 ARG 25 HB3 0.08 -0.00 -0.00 -0.04 1.80 1.83 3hzeE1 ARG 25 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.67 3hzeE1 ARG 25 HG3 0.08 -0.02 0.05 -0.04 1.67 1.73 3hzeE1 ARG 25 HD2 0.12 -0.06 0.03 -0.04 3.22 3.28 3hzeE1 ARG 25 HD3 0.09 0.07 0.01 -0.04 3.22 3.35 3hzeE1 GLU 26 H 0.09 0.75 -0.08 -0.55 8.60 8.81 3hzeE1 GLU 26 HA 0.06 -0.01 0.44 -0.75 4.29 4.03 3hzeE1 GLU 26 HB2 0.04 -0.07 0.09 -0.04 2.09 2.11 3hzeE1 GLU 26 HB3 0.06 0.37 0.21 -0.04 1.99 2.58 3hzeE1 GLU 26 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 3hzeE1 GLU 26 HG3 -0.03 0.04 -0.29 -0.04 2.34 2.01 3hzeE1 ARG 27 H -0.02 0.66 -0.06 -0.55 8.46 8.48 3hzeE1 ARG 27 HA -0.02 0.00 0.43 -0.75 4.34 4.01 3hzeE1 ARG 27 HB2 -0.38 0.14 0.15 -0.04 1.90 1.77 3hzeE1 ARG 27 HB3 -0.67 0.02 0.09 -0.04 1.80 1.20 3hzeE1 ARG 27 HG2 -0.97 -0.05 -0.05 -0.04 1.67 0.56 3hzeE1 ARG 27 HG3 -0.38 -0.02 0.03 -0.04 1.67 1.26 3hzeE1 ARG 27 HD2 -1.24 0.03 -0.04 -0.04 3.22 1.93 3hzeE1 ARG 27 HD3 -3.33 -0.00 -0.06 -0.04 3.22 -0.21 3hzeE1 GLN 28 H 0.10 0.73 -0.11 -0.55 8.47 8.65 3hzeE1 GLN 28 HA 0.12 -0.03 0.47 -0.75 4.36 4.16 3hzeE1 GLN 28 HB2 0.12 0.17 0.21 -0.04 2.15 2.61 3hzeE1 GLN 28 HB3 0.07 -0.06 0.04 -0.04 2.02 2.03 3hzeE1 GLN 28 HG2 -0.09 -0.08 0.08 -0.04 2.40 2.27 3hzeE1 GLN 28 HG3 0.25 0.09 0.12 -0.04 2.39 2.81 3hzeE1 GLN 28 HE21 0.15 -0.02 0.02 -0.04 6.97 7.07 3hzeE1 GLN 28 HE22 0.09 0.01 0.04 -0.04 7.69 7.78 3hzeE1 ARG 29 H 0.10 0.58 -0.09 -0.55 8.46 8.49 3hzeE1 ARG 29 HA 0.07 -0.01 0.43 -0.75 4.34 4.08 3hzeE1 ARG 29 HB2 0.08 0.11 0.20 -0.04 1.90 2.26 3hzeE1 ARG 29 HB3 0.07 -0.05 -0.00 -0.04 1.80 1.78 3hzeE1 ARG 29 HG2 0.06 -0.06 0.06 -0.04 1.67 1.69 3hzeE1 ARG 29 HG3 0.07 0.19 0.08 -0.04 1.67 1.97 3hzeE1 ARG 29 HD2 0.04 -0.02 0.00 -0.04 3.22 3.21 3hzeE1 ARG 29 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.19 3hzeE1 HIS 30 H 0.19 0.61 -0.12 -0.55 8.41 8.55 3hzeE1 HIS 30 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 3hzeE1 HIS 30 HB2 0.01 0.02 0.12 -0.04 3.26 3.38 3hzeE1 HIS 30 HB3 0.09 0.11 0.18 -0.04 3.20 3.53 3hzeE1 HIS 30 HD2 -0.02 -0.01 -0.08 -0.04 6.97 6.81 3hzeE1 HIS 30 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.62 3hzeE1 TYR 31 H 0.34 0.56 -0.18 -0.55 8.29 8.46 3hzeE1 TYR 31 HA -0.17 -0.01 0.46 -0.75 4.56 4.09 3hzeE1 TYR 31 HB2 0.05 0.12 0.22 -0.04 3.06 3.41 3hzeE1 TYR 31 HB3 -0.02 0.16 -0.04 -0.04 2.98 3.03 3hzeE1 TYR 31 HD2 0.00 0.11 -0.32 -0.04 7.15 6.91 3hzeE1 TYR 31 HE2 -0.10 0.03 -0.04 -0.04 6.85 6.69 3hzeE1 ARG 32 H 0.10 0.55 0.01 -0.55 8.46 8.57 3hzeE1 ARG 32 HA 0.03 0.05 0.47 -0.75 4.34 4.12 3hzeE1 ARG 32 HB2 0.02 -0.04 0.06 -0.04 1.90 1.91 3hzeE1 ARG 32 HB3 0.04 -0.04 0.13 -0.04 1.80 1.89 3hzeE1 ARG 32 HG2 0.07 0.28 0.32 -0.04 1.67 2.29 3hzeE1 ARG 32 HG3 0.04 -0.00 0.07 -0.04 1.67 1.73 3hzeE1 ARG 32 HD2 0.05 -0.07 -0.10 -0.04 3.22 3.06 3hzeE1 ARG 32 HD3 0.04 -0.06 0.00 -0.04 3.22 3.16 3hzeE1 GLU 33 H -0.02 0.43 -0.29 -0.55 8.60 8.18 3hzeE1 GLU 33 HA -0.02 0.05 0.54 -0.75 4.29 4.11 3hzeE1 GLU 33 HB2 -0.04 0.10 0.09 -0.04 2.09 2.21 3hzeE1 GLU 33 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 3hzeE1 GLU 33 HG2 0.01 -0.07 0.02 -0.04 2.34 2.27 3hzeE1 GLU 33 HG3 0.02 0.29 0.09 -0.04 2.34 2.70 3hzeE1 GLN 34 H -0.15 0.32 -0.30 -0.55 8.47 7.79 3hzeE1 GLN 34 HA -0.12 0.12 0.75 -0.75 4.36 4.36 3hzeE1 GLN 34 HB2 -0.36 0.05 0.16 -0.04 2.15 1.96 3hzeE1 GLN 34 HB3 -0.24 -0.08 0.13 -0.04 2.02 1.80 3hzeE1 GLN 34 HG2 -0.45 0.12 0.01 -0.04 2.40 2.03 3hzeE1 GLN 34 HG3 -0.61 -0.08 0.01 -0.04 2.39 1.67 3hzeE1 GLN 34 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.85 3hzeE1 GLN 34 HE22 -0.10 -0.03 0.00 -0.04 7.69 7.52 3hzeE1 GLY 35 H -0.06 0.19 -0.44 -0.55 8.43 7.57 3hzeE1 GLY 35 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 3hzeE1 GLY 35 HA3 -0.04 0.01 0.40 -0.51 4.01 3.87 3hzeE1 LYS 36 H -0.11 0.52 -0.11 -0.55 8.42 8.16 3hzeE1 LYS 36 HA -0.07 0.12 0.77 -0.75 4.32 4.39 3hzeE1 LYS 36 HB2 -0.48 -0.04 0.05 -0.04 1.87 1.36 3hzeE1 LYS 36 HB3 -0.30 0.01 -0.08 -0.04 1.79 1.38 3hzeE1 LYS 36 HG2 -0.17 0.07 -0.11 -0.04 1.46 1.21 3hzeE1 LYS 36 HG3 -0.31 0.03 -0.08 -0.04 1.46 1.06 3hzeE1 LYS 36 HD2 -0.22 -0.01 -0.01 -0.04 1.69 1.41 3hzeE1 LYS 36 HD3 -0.22 -0.01 -0.02 -0.04 1.68 1.40 3hzeE1 LYS 36 HE2 -0.58 0.02 -0.03 -0.04 2.99 2.35 3hzeE1 LYS 36 HE3 -1.10 -0.01 -0.06 -0.04 2.99 1.78 3hzeE1 GLU 37 H 0.03 0.12 0.11 -0.55 8.60 8.32 3hzeE1 GLU 37 HA 0.07 0.05 0.47 -0.75 4.29 4.13 3hzeE1 GLU 37 HB2 0.05 0.02 0.08 -0.04 2.09 2.21 3hzeE1 GLU 37 HB3 0.07 -0.04 0.10 -0.04 1.99 2.08 3hzeE1 GLU 37 HG2 0.12 0.21 -0.27 -0.04 2.34 2.37 3hzeE1 GLU 37 HG3 0.09 -0.04 0.03 -0.04 2.34 2.38 3hzeE1 ILE 38 H 0.02 0.12 0.17 -0.55 8.25 8.01 3hzeE1 ILE 38 HA -0.37 -0.01 0.41 -0.75 4.18 3.46 3hzeE1 ILE 38 HB -0.17 -0.00 0.18 -0.04 1.89 1.86 3hzeE1 ILE 38 HG12 -0.39 0.00 0.09 -0.04 1.49 1.15 3hzeE1 ILE 38 HG13 -0.07 0.04 0.14 -0.04 1.21 1.28 3hzeE1 ILE 38 HG23 -1.32 -0.03 -0.00 -0.04 0.93 -0.46 3hzeE1 ILE 38 HD13 -0.16 0.01 0.08 -0.04 0.88 0.76 3hzeE1 ASP 39 H -0.41 0.10 0.18 -0.55 8.40 7.72 3hzeE1 ASP 39 HA -0.65 0.25 0.85 -0.75 4.63 4.33 3hzeE1 ASP 39 HB2 -0.09 -0.17 0.25 -0.04 2.71 2.66 3hzeE1 ASP 39 HB3 0.01 0.15 -0.02 -0.04 2.70 2.80 3hzeE1 PHE 40 H -1.72 0.23 0.04 -0.55 8.34 6.34 3hzeE1 PHE 40 HA -0.58 0.29 1.04 -0.75 4.62 4.62 3hzeE1 PHE 40 HB2 -0.33 0.06 -0.02 -0.04 3.15 2.82 3hzeE1 PHE 40 HB3 -0.66 -0.04 -0.03 -0.04 3.06 2.28 3hzeE1 PHE 40 HD2 -1.00 -0.04 -0.11 -0.04 7.28 6.09 3hzeE1 PHE 40 HE2 -1.45 0.05 -0.01 -0.04 7.38 5.92 3hzeE1 PHE 40 HZ -0.64 0.04 -0.30 -0.04 7.32 6.37 3hzeE1 TRP 41 H 0.36 0.86 0.38 -0.55 7.97 9.02 3hzeE1 TRP 41 HA 0.26 0.13 0.94 -0.75 4.62 5.19 3hzeE1 TRP 41 HB2 0.15 -0.01 -0.11 -0.04 3.23 3.22 3hzeE1 TRP 41 HB3 0.10 0.08 0.01 -0.04 3.23 3.37 3hzeE1 TRP 41 HD1 -0.04 -0.00 -0.04 -0.04 7.22 7.10 3hzeE1 TRP 41 HE1 -0.07 0.04 -0.11 -0.04 10.20 10.03 3hzeE1 TRP 41 HE3 0.20 0.06 -0.27 -0.04 7.59 7.54 3hzeE1 TRP 41 HZ2 0.03 0.13 -0.01 -0.04 7.44 7.56 3hzeE1 TRP 41 HZ3 0.30 -0.06 -0.21 -0.04 7.13 7.13 3hzeE1 TRP 41 HH2 0.12 -0.00 -0.04 -0.04 7.19 7.23 3hzeE1 LEU 42 H 0.39 0.16 0.19 -0.55 8.37 8.57 3hzeE1 LEU 42 HA 0.23 0.16 0.79 -0.75 4.35 4.77 3hzeE1 LEU 42 HB2 -0.23 -0.04 0.10 -0.04 1.64 1.43 3hzeE1 LEU 42 HB3 0.03 -0.01 0.16 -0.04 1.64 1.79 3hzeE1 LEU 42 HG -0.01 0.01 -0.11 -0.04 1.64 1.49 3hzeE1 LEU 42 HD13 -0.15 0.02 -0.03 -0.04 0.93 0.73 3hzeE1 LEU 42 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.66 3hzeE1 VAL 43 H 0.16 0.82 0.29 -0.55 8.24 8.97 3hzeE1 VAL 43 HA 0.08 0.24 0.95 -0.75 4.13 4.65 3hzeE1 VAL 43 HB 0.17 -0.10 0.08 -0.04 2.12 2.23 3hzeE1 VAL 43 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 3hzeE1 VAL 43 HG23 0.19 0.02 -0.33 -0.04 0.95 0.79 3hzeE1 PRO 44 HA 0.00 0.03 0.72 -0.51 4.44 4.69 3hzeE1 PRO 44 HB2 -0.01 0.03 0.03 -0.04 2.28 2.28 3hzeE1 PRO 44 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 3hzeE1 PRO 44 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 3hzeE1 PRO 44 HG3 0.00 0.04 0.04 -0.04 2.03 2.06 3hzeE1 PRO 44 HD2 0.03 0.18 0.15 -0.04 3.68 3.99 3hzeE1 PRO 44 HD3 0.02 0.09 -0.10 -0.04 3.65 3.63 3hzeE1 GLU 45 H -0.03 0.72 0.40 -0.55 8.60 9.13 3hzeE1 GLU 45 HA -0.09 0.01 0.34 -0.75 4.29 3.79 3hzeE1 GLU 45 HB2 -0.04 -0.03 -0.30 -0.04 2.09 1.67 3hzeE1 GLU 45 HB3 -0.06 0.00 0.07 -0.04 1.99 1.96 3hzeE1 GLU 45 HG2 -0.04 -0.04 0.08 -0.04 2.34 2.30 3hzeE1 GLU 45 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 3hzeE1 PRO 46 HA -0.12 0.26 0.40 -0.51 4.44 4.47 3hzeE1 PRO 46 HB2 -0.80 -0.10 -0.08 -0.04 2.28 1.26 3hzeE1 PRO 46 HB3 -0.08 0.12 -0.01 -0.04 2.02 2.01 3hzeE1 PRO 46 HG2 -0.58 -0.04 -0.05 -0.04 2.03 1.32 3hzeE1 PRO 46 HG3 -0.32 0.06 -0.13 -0.04 2.03 1.60 3hzeE1 PRO 46 HD2 -0.15 -0.00 -0.12 -0.04 3.68 3.37 3hzeE1 PRO 46 HD3 -0.08 0.23 -0.07 -0.04 3.65 3.69 3hzeE1 ALA 47 H -0.13 0.68 0.17 -0.55 8.40 8.58 3hzeE1 ALA 47 HA -0.16 0.11 0.39 -0.75 4.34 3.93 3hzeE1 ALA 47 HB3 -0.09 0.01 -0.08 -0.04 1.41 1.22 3hzeE1 PHE 48 H -0.15 0.21 -0.18 -0.55 8.34 7.67 3hzeE1 PHE 48 HA -0.32 0.04 0.28 -0.75 4.62 3.86 3hzeE1 PHE 48 HB2 -0.98 -0.01 -0.03 -0.04 3.15 2.09 3hzeE1 PHE 48 HB3 -0.57 0.10 0.01 -0.04 3.06 2.57 3hzeE1 PHE 48 HD2 -1.30 0.05 -0.28 -0.04 7.28 5.71 3hzeE1 PHE 48 HE2 -0.56 0.00 -0.18 -0.04 7.38 6.60 3hzeE1 PHE 48 HZ -0.82 0.03 -0.21 -0.04 7.32 6.28 3hzeE1 LEU 49 H -1.02 0.22 -0.66 -0.55 8.37 6.36 3hzeE1 LEU 49 HA -0.43 0.01 0.21 -0.75 4.35 3.39 3hzeE1 LEU 49 HB2 -0.89 -0.06 -0.06 -0.04 1.64 0.58 3hzeE1 LEU 49 HB3 -0.39 0.15 -0.11 -0.04 1.64 1.25 3hzeE1 LEU 49 HG -0.13 0.01 -0.04 -0.04 1.64 1.44 3hzeE1 LEU 49 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.63 3hzeE1 LEU 49 HD23 -0.18 0.01 -0.10 -0.04 0.89 0.58 3hzeE1 GLU 50 H -0.18 0.55 -0.59 -0.55 8.60 7.84 3hzeE1 GLU 50 HA -0.04 0.11 0.58 -0.75 4.29 4.18 3hzeE1 GLU 50 HB2 -0.06 0.07 -0.00 -0.04 2.09 2.06 3hzeE1 GLU 50 HB3 -0.04 -0.07 0.07 -0.04 1.99 1.90 3hzeE1 GLU 50 HG2 -0.14 0.05 -0.03 -0.04 2.34 2.18 3hzeE1 GLU 50 HG3 -0.08 -0.05 -0.02 -0.04 2.34 2.15 3hzeE1 GLN 51 H 0.07 0.51 -0.18 -0.55 8.47 8.32 3hzeE1 GLN 51 HA 0.05 0.11 0.54 -0.75 4.36 4.31 3hzeE1 GLN 51 HB2 0.44 0.12 0.12 -0.04 2.15 2.79 3hzeE1 GLN 51 HB3 0.13 -0.09 0.08 -0.04 2.02 2.10 3hzeE1 GLN 51 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.34 3hzeE1 GLN 51 HG3 0.05 -0.02 0.06 -0.04 2.39 2.44 3hzeE1 GLN 51 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 3hzeE1 GLN 51 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 3hzeE1 PRO 52 HA 0.02 0.10 0.40 -0.51 4.44 4.45 3hzeE1 PRO 52 HB2 -0.01 0.00 0.08 -0.04 2.28 2.31 3hzeE1 PRO 52 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 3hzeE1 PRO 52 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 3hzeE1 PRO 52 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 3hzeE1 PRO 52 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 3hzeE1 PRO 52 HD3 0.02 0.20 0.27 -0.04 3.65 4.10 3hzeE1 GLN 53 H -0.06 0.15 -0.23 -0.55 8.47 7.77 3hzeE1 GLN 53 HA -0.14 0.07 0.41 -0.75 4.36 3.95 3hzeE1 GLN 53 HB2 -0.83 0.06 -0.08 -0.04 2.15 1.25 3hzeE1 GLN 53 HB3 -0.32 0.00 0.11 -0.04 2.02 1.77 3hzeE1 GLN 53 HG2 -0.14 0.01 0.04 -0.04 2.40 2.28 3hzeE1 GLN 53 HG3 -0.10 -0.05 0.04 -0.04 2.39 2.24 3hzeE1 GLN 53 HE21 0.10 0.10 -0.01 -0.04 6.97 7.12 3hzeE1 GLN 53 HE22 -0.13 -0.05 -0.03 -0.04 7.69 7.44 3hzeE1 PHE 54 H 0.09 0.55 -0.50 -0.55 8.34 7.93 3hzeE1 PHE 54 HA 0.09 0.13 0.88 -0.75 4.62 4.97 3hzeE1 PHE 54 HB2 0.03 0.26 -0.03 -0.04 3.15 3.37 3hzeE1 PHE 54 HB3 0.10 -0.11 0.09 -0.04 3.06 3.10 3hzeE1 PHE 54 HD2 0.15 0.03 -0.08 -0.04 7.28 7.35 3hzeE1 PHE 54 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 3hzeE1 PHE 54 HZ -0.23 -0.03 -0.15 -0.04 7.32 6.86 3hzeE1 ALA 55 H 0.05 0.44 -0.22 -0.55 8.40 8.12 3hzeE1 ALA 55 HA 0.06 0.12 0.34 -0.75 4.34 4.10 3hzeE1 ALA 55 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3hzeE1 GLU 56 H 0.06 0.14 -0.25 -0.55 8.60 8.00 3hzeE1 GLU 56 HA 0.04 0.10 0.45 -0.75 4.29 4.12 3hzeE1 GLU 56 HB2 0.06 0.01 0.05 -0.04 2.09 2.17 3hzeE1 GLU 56 HB3 0.05 0.03 -0.02 -0.04 1.99 2.02 3hzeE1 GLU 56 HG2 0.03 0.02 -0.00 -0.04 2.34 2.34 3hzeE1 GLU 56 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 3hzeE1 GLN 57 H 0.15 0.12 -0.22 -0.55 8.47 7.97 3hzeE1 GLN 57 HA 0.12 0.05 0.40 -0.75 4.36 4.18 3hzeE1 GLN 57 HB2 0.28 0.12 0.09 -0.04 2.15 2.60 3hzeE1 GLN 57 HB3 0.22 -0.01 -0.05 -0.04 2.02 2.14 3hzeE1 GLN 57 HG2 0.46 0.03 -0.03 -0.04 2.40 2.82 3hzeE1 GLN 57 HG3 0.23 -0.00 -0.01 -0.04 2.39 2.57 3hzeE1 GLN 57 HE21 0.11 0.01 0.02 -0.04 6.97 7.07 3hzeE1 GLN 57 HE22 0.15 0.02 -0.03 -0.04 7.69 7.80 3hzeE1 LYS 58 H 0.10 0.62 -0.11 -0.55 8.42 8.48 3hzeE1 LYS 58 HA -0.00 -0.01 0.34 -0.75 4.32 3.90 3hzeE1 LYS 58 HB2 0.02 0.22 0.09 -0.04 1.87 2.15 3hzeE1 LYS 58 HB3 0.04 0.04 0.11 -0.04 1.79 1.93 3hzeE1 LYS 58 HG2 -0.01 -0.01 -0.27 -0.04 1.46 1.13 3hzeE1 LYS 58 HG3 -0.03 -0.07 -0.03 -0.04 1.46 1.28 3hzeE1 LYS 58 HD2 -0.01 0.13 -0.03 -0.04 1.69 1.73 3hzeE1 LYS 58 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 3hzeE1 LYS 58 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3hzeE1 LYS 58 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.84 3hzeE1 ALA 59 H 0.04 0.37 -0.31 -0.55 8.40 7.95 3hzeE1 ALA 59 HA 0.01 0.04 0.44 -0.75 4.34 4.08 3hzeE1 ALA 59 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 3hzeE1 ARG 60 H 0.04 0.29 -0.32 -0.55 8.46 7.91 3hzeE1 ARG 60 HA 0.01 0.08 0.64 -0.75 4.34 4.31 3hzeE1 ARG 60 HB2 0.05 0.04 0.06 -0.04 1.90 2.00 3hzeE1 ARG 60 HB3 0.02 -0.08 0.08 -0.04 1.80 1.79 3hzeE1 ARG 60 HG2 0.02 -0.07 -0.02 -0.04 1.67 1.56 3hzeE1 ARG 60 HG3 0.03 0.09 0.02 -0.04 1.67 1.77 3hzeE1 ARG 60 HD2 0.04 -0.09 -0.06 -0.04 3.22 3.07 3hzeE1 ARG 60 HD3 0.06 -0.01 -0.14 -0.04 3.22 3.10 3hzeE1 CYS 61 H 0.02 0.36 -0.28 -0.55 8.50 8.05 3hzeE1 CYS 61 HA 0.00 0.10 0.81 -0.75 4.58 4.74 3hzeE1 CYS 61 HB2 0.04 -0.01 -0.06 -0.04 2.97 2.90 3hzeE1 CYS 61 HB3 0.00 0.02 0.02 -0.04 2.97 2.98 3hzeE1 PRO 62 HA -0.01 0.10 0.43 -0.51 4.44 4.45 3hzeE1 PRO 62 HB2 0.00 -0.12 -0.00 -0.04 2.28 2.12 3hzeE1 PRO 62 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 3hzeE1 PRO 62 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.03 3hzeE1 PRO 62 HG3 -0.02 0.11 0.04 -0.04 2.03 2.12 3hzeE1 PRO 62 HD2 -0.02 -0.11 0.20 -0.04 3.68 3.72 3hzeE1 PRO 62 HD3 -0.02 0.36 0.30 -0.04 3.65 4.24 3hzeE1 GLN 63 H -0.01 0.17 0.17 -0.55 8.47 8.25 3hzeE1 GLN 63 HA -0.02 0.02 0.71 -0.75 4.36 4.31 3hzeE1 GLN 63 HB2 -0.02 0.00 0.09 -0.04 2.15 2.18 3hzeE1 GLN 63 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.98 3hzeE1 GLN 63 HG2 -0.03 0.02 -0.11 -0.04 2.40 2.23 3hzeE1 GLN 63 HG3 -0.02 0.12 -0.06 -0.04 2.39 2.39 3hzeE1 GLN 63 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.87 3hzeE1 GLN 63 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 3hzeE1 PRO 64 HA -0.03 0.06 0.47 -0.51 4.44 4.43 3hzeE1 PRO 64 HB2 -0.02 0.06 0.07 -0.04 2.28 2.35 3hzeE1 PRO 64 HB3 -0.02 0.06 0.14 -0.04 2.02 2.15 3hzeE1 PRO 64 HG2 0.00 -0.11 0.15 -0.04 2.03 2.03 3hzeE1 PRO 64 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 3hzeE1 PRO 64 HD2 -0.00 0.11 0.49 -0.04 3.68 4.24 3hzeE1 PRO 64 HD3 -0.01 0.10 0.15 -0.04 3.65 3.85 3hzeE1 ALA 65 H -0.04 0.11 0.24 -0.55 8.40 8.16 3hzeE1 ALA 65 HA 0.00 0.11 0.95 -0.75 4.34 4.65 3hzeE1 ALA 65 HB3 -0.05 0.06 0.05 -0.04 1.41 1.43 3hzeE1 ALA 66 H 0.03 0.79 0.37 -0.55 8.40 9.04 3hzeE1 ALA 66 HA 0.01 0.06 0.84 -0.75 4.34 4.49 3hzeE1 ALA 66 HB3 0.04 0.00 -0.09 -0.04 1.41 1.32 3hzeE1 ALA 67 H 0.09 0.59 0.26 -0.55 8.40 8.79 3hzeE1 ALA 67 HA 0.20 0.32 1.11 -0.75 4.34 5.21 3hzeE1 ALA 67 HB3 0.25 0.01 -0.01 -0.04 1.41 1.62 3hzeE1 ILE 68 H 0.28 0.54 0.33 -0.55 8.25 8.85 3hzeE1 ILE 68 HA 0.37 0.19 0.93 -0.75 4.18 4.91 3hzeE1 ILE 68 HB 0.21 -0.02 0.17 -0.04 1.89 2.21 3hzeE1 ILE 68 HG12 0.32 0.00 -0.04 -0.04 1.49 1.73 3hzeE1 ILE 68 HG13 0.18 -0.03 -0.27 -0.04 1.21 1.05 3hzeE1 ILE 68 HG23 0.41 -0.01 -0.16 -0.04 0.93 1.13 3hzeE1 ILE 68 HD13 0.20 -0.00 -0.08 -0.04 0.88 0.96 3hzeE1 ILE 69 H 0.47 0.74 0.33 -0.55 8.25 9.23 3hzeE1 ILE 69 HA 0.39 0.39 1.19 -0.75 4.18 5.39 3hzeE1 ILE 69 HB 0.54 -0.05 -0.03 -0.04 1.89 2.30 3hzeE1 ILE 69 HG12 0.35 0.07 -0.23 -0.04 1.49 1.64 3hzeE1 ILE 69 HG13 0.36 -0.10 -0.43 -0.04 1.21 1.00 3hzeE1 ILE 69 HG23 0.37 0.02 -0.16 -0.04 0.93 1.11 3hzeE1 ILE 69 HD13 0.31 -0.01 -0.15 -0.04 0.88 1.00 3hzeE1 SER 70 H 0.37 0.69 0.39 -0.55 8.46 9.36 3hzeE1 SER 70 HA 0.15 0.23 0.80 -0.75 4.49 4.92 3hzeE1 SER 70 HB2 0.33 0.01 -0.08 -0.04 3.95 4.17 3hzeE1 SER 70 HB3 0.36 0.02 -0.01 -0.04 3.93 4.26 3hzeE1 THR 71 H 0.07 0.47 0.32 -0.55 8.28 8.59 3hzeE1 THR 71 HA 0.03 0.28 0.82 -0.75 4.39 4.76 3hzeE1 THR 71 HB -0.01 -0.01 0.22 -0.04 4.32 4.47 3hzeE1 THR 71 HG23 -0.17 0.03 0.01 -0.04 1.22 1.05 3hzeE1 ASN 72 H 0.13 0.10 -0.23 -0.55 8.53 7.98 3hzeE1 ASN 72 HA 0.05 0.16 0.77 -0.75 4.76 4.99 3hzeE1 ASN 72 HB2 0.04 0.09 0.06 -0.04 2.88 3.03 3hzeE1 ASN 72 HB3 0.08 -0.01 0.15 -0.04 2.79 2.97 3hzeE1 ASN 72 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 3hzeE1 ASN 72 HD22 0.02 0.08 0.00 -0.04 7.74 7.80 3hzeE1 GLN 73 H -0.15 0.29 0.10 -0.55 8.47 8.17 3hzeE1 GLN 73 HA -0.63 0.13 0.32 -0.75 4.36 3.43 3hzeE1 GLN 73 HB2 -1.40 0.10 0.07 -0.04 2.15 0.88 3hzeE1 GLN 73 HB3 -0.37 -0.03 0.09 -0.04 2.02 1.67 3hzeE1 GLN 73 HG2 -0.34 -0.03 -0.22 -0.04 2.40 1.77 3hzeE1 GLN 73 HG3 -0.87 0.04 0.01 -0.04 2.39 1.53 3hzeE1 GLN 73 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 3hzeE1 GLN 73 HE22 -0.13 0.03 -0.04 -0.04 7.69 7.51 3hzeE1 GLN 74 H -0.08 0.11 -0.13 -0.55 8.47 7.82 3hzeE1 GLN 74 HA -0.03 0.10 0.37 -0.75 4.36 4.04 3hzeE1 GLN 74 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 3hzeE1 GLN 74 HB3 -0.02 0.06 -0.02 -0.04 2.02 2.00 3hzeE1 GLN 74 HG2 -0.04 0.06 0.01 -0.04 2.40 2.38 3hzeE1 GLN 74 HG3 -0.05 0.05 0.02 -0.04 2.39 2.37 3hzeE1 GLN 74 HE21 -0.10 0.03 0.01 -0.04 6.97 6.86 3hzeE1 GLN 74 HE22 -0.07 0.06 -0.03 -0.04 7.69 7.61 3hzeE1 PHE 75 H 0.16 0.12 -0.31 -0.55 8.34 7.75 3hzeE1 PHE 75 HA 0.08 0.06 0.37 -0.75 4.62 4.39 3hzeE1 PHE 75 HB2 -0.08 -0.03 0.04 -0.04 3.15 3.04 3hzeE1 PHE 75 HB3 -0.02 0.15 0.07 -0.04 3.06 3.22 3hzeE1 PHE 75 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.15 3hzeE1 PHE 75 HE2 -0.03 0.01 -0.12 -0.04 7.38 7.20 3hzeE1 PHE 75 HZ -0.43 -0.00 -0.13 -0.04 7.32 6.72 3hzeE1 ILE 76 H 0.11 0.34 -0.19 -0.55 8.25 7.96 3hzeE1 ILE 76 HA -0.17 0.03 0.34 -0.75 4.18 3.63 3hzeE1 ILE 76 HB 0.03 0.06 0.04 -0.04 1.89 1.98 3hzeE1 ILE 76 HG12 0.25 0.00 -0.05 -0.04 1.49 1.65 3hzeE1 ILE 76 HG13 0.26 0.09 -0.25 -0.04 1.21 1.27 3hzeE1 ILE 76 HG23 0.03 -0.00 -0.30 -0.04 0.93 0.62 3hzeE1 ILE 76 HD13 0.14 -0.03 -0.23 -0.04 0.88 0.73 3hzeE1 GLN 77 H -0.03 0.58 -0.12 -0.55 8.47 8.35 3hzeE1 GLN 77 HA -0.04 0.06 0.38 -0.75 4.36 4.00 3hzeE1 GLN 77 HB2 -0.01 0.05 0.15 -0.04 2.15 2.29 3hzeE1 GLN 77 HB3 -0.00 -0.03 -0.03 -0.04 2.02 1.91 3hzeE1 GLN 77 HG2 -0.05 -0.00 0.00 -0.04 2.40 2.31 3hzeE1 GLN 77 HG3 -0.10 0.04 0.02 -0.04 2.39 2.31 3hzeE1 GLN 77 HE21 -0.09 -0.04 -0.07 -0.04 6.97 6.72 3hzeE1 GLN 77 HE22 -0.08 0.03 -0.05 -0.04 7.69 7.55 3hzeE1 TRP 78 H 0.17 0.55 -0.23 -0.55 7.97 7.91 3hzeE1 TRP 78 HA -0.08 -0.01 0.39 -0.75 4.62 4.17 3hzeE1 TRP 78 HB2 -0.06 0.01 0.10 -0.04 3.23 3.24 3hzeE1 TRP 78 HB3 -0.14 0.15 0.17 -0.04 3.23 3.37 3hzeE1 TRP 78 HD1 -0.05 -0.01 0.02 -0.04 7.22 7.14 3hzeE1 TRP 78 HE1 -0.04 0.00 -0.03 -0.04 10.20 10.09 3hzeE1 TRP 78 HE3 -0.22 0.09 -0.02 -0.04 7.59 7.40 3hzeE1 TRP 78 HZ2 -0.03 0.00 -0.04 -0.04 7.44 7.33 3hzeE1 TRP 78 HZ3 0.05 -0.03 -0.05 -0.04 7.13 7.06 3hzeE1 TRP 78 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.08 3hzeE1 LEU 79 H -0.17 0.47 -0.21 -0.55 8.37 7.91 3hzeE1 LEU 79 HA -0.70 -0.02 0.37 -0.75 4.35 3.25 3hzeE1 LEU 79 HB2 -0.31 0.15 0.16 -0.04 1.64 1.60 3hzeE1 LEU 79 HB3 -0.21 0.00 -0.12 -0.04 1.64 1.27 3hzeE1 LEU 79 HG -0.25 -0.04 -0.04 -0.04 1.64 1.27 3hzeE1 LEU 79 HD13 -0.54 0.00 -0.04 -0.04 0.93 0.31 3hzeE1 LEU 79 HD23 -0.50 -0.00 -0.10 -0.04 0.89 0.24 3hzeE1 LYS 80 H -0.14 0.57 -0.15 -0.55 8.42 8.14 3hzeE1 LYS 80 HA -0.10 -0.01 0.36 -0.75 4.32 3.82 3hzeE1 LYS 80 HB2 -0.06 0.03 0.03 -0.04 1.87 1.83 3hzeE1 LYS 80 HB3 -0.07 0.09 0.16 -0.04 1.79 1.92 3hzeE1 LYS 80 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 3hzeE1 LYS 80 HG3 -0.06 -0.01 -0.24 -0.04 1.46 1.10 3hzeE1 LYS 80 HD2 -0.07 -0.09 0.09 -0.04 1.69 1.59 3hzeE1 LYS 80 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.57 3hzeE1 LYS 80 HE2 -0.02 -0.07 0.05 -0.04 2.99 2.90 3hzeE1 LYS 80 HE3 -0.04 -0.07 0.01 -0.04 2.99 2.85 3hzeE1 LEU 81 H -0.12 0.60 -0.12 -0.55 8.37 8.18 3hzeE1 LEU 81 HA -0.10 0.02 0.40 -0.75 4.35 3.92 3hzeE1 LEU 81 HB2 -0.08 0.08 0.17 -0.04 1.64 1.76 3hzeE1 LEU 81 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.49 3hzeE1 LEU 81 HG -0.03 0.22 0.07 -0.04 1.64 1.86 3hzeE1 LEU 81 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.82 3hzeE1 LEU 81 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 3hzeE1 ARG 82 H -0.35 0.52 -0.09 -0.55 8.46 7.99 3hzeE1 ARG 82 HA -0.18 0.04 0.46 -0.75 4.34 3.90 3hzeE1 ARG 82 HB2 -0.61 0.03 0.09 -0.04 1.90 1.37 3hzeE1 ARG 82 HB3 -0.33 -0.06 0.02 -0.04 1.80 1.39 3hzeE1 ARG 82 HG2 -0.64 0.20 0.10 -0.04 1.67 1.29 3hzeE1 ARG 82 HG3 -0.89 -0.09 -0.01 -0.04 1.67 0.64 3hzeE1 ARG 82 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 3hzeE1 ARG 82 HD3 -0.09 0.01 -0.07 -0.04 3.22 3.02 3hzeE1 LEU 83 H -0.24 0.59 -0.10 -0.55 8.37 8.08 3hzeE1 LEU 83 HA -0.12 0.08 0.65 -0.75 4.35 4.22 3hzeE1 LEU 83 HB2 -0.08 0.08 -0.04 -0.04 1.64 1.57 3hzeE1 LEU 83 HB3 0.04 -0.08 -0.07 -0.04 1.64 1.49 3hzeE1 LEU 83 HG -0.26 0.08 0.03 -0.04 1.64 1.45 3hzeE1 LEU 83 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 3hzeE1 LEU 83 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.60 3hzeE1 GLU 84 H -0.18 0.54 -0.12 -0.55 8.60 8.29 3hzeE1 GLU 84 HA -0.19 0.16 0.46 -0.75 4.29 3.97 3hzeE1 GLU 84 HB2 -0.34 0.09 -0.16 -0.04 2.09 1.63 3hzeE1 GLU 84 HB3 -0.96 0.08 0.02 -0.04 1.99 1.09 3hzeE1 GLU 84 HG2 -0.43 -0.02 -0.26 -0.04 2.34 1.59 3hzeE1 GLU 84 HG3 -0.21 -0.02 0.03 -0.04 2.34 2.10 3hzeE1 TYR 85 H -0.43 0.68 0.27 -0.55 8.29 8.25 3hzeE1 TYR 85 HA -0.05 0.11 0.56 -0.75 4.56 4.43 3hzeE1 TYR 85 HB2 -0.12 -0.01 0.21 -0.04 3.06 3.10 3hzeE1 TYR 85 HB3 -0.19 -0.04 0.19 -0.04 2.98 2.89 3hzeE1 TYR 85 HD2 0.08 0.01 0.04 -0.04 7.15 7.24 3hzeE1 TYR 85 HE2 0.02 -0.02 0.02 -0.04 6.85 6.83 3hzeE1 VAL 86 H -0.00 0.65 -0.28 -0.55 8.24 8.06 3hzeE1 VAL 86 HA 0.03 0.15 0.82 -0.75 4.13 4.37 3hzeE1 VAL 86 HB 0.10 0.01 -0.03 -0.04 2.12 2.16 3hzeE1 VAL 86 HG13 0.20 -0.03 -0.40 -0.04 0.97 0.70 3hzeE1 VAL 86 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.66 3hzeE1 LEU 87 H 0.09 0.72 0.31 -0.55 8.37 8.94 3hzeE1 LEU 87 HA 0.06 0.22 0.71 -0.75 4.35 4.58 3hzeE1 LEU 87 HB2 0.19 -0.04 0.14 -0.04 1.64 1.89 3hzeE1 LEU 87 HB3 0.16 0.01 0.10 -0.04 1.64 1.86 3hzeE1 LEU 87 HG 0.07 0.03 -0.05 -0.04 1.64 1.65 3hzeE1 LEU 87 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.92 3hzeE1 LEU 87 HD23 0.06 0.02 -0.07 -0.04 0.89 0.86 3hzeE1 GLY 89 HA2 -0.11 -0.06 0.26 -0.51 4.01 3.59 3hzeE1 GLY 89 HA3 -0.24 -0.05 0.23 -0.51 4.01 3.44 3hzeE1 GLN 90 H 0.15 0.22 0.21 -0.55 8.47 8.50 3hzeE1 GLN 90 HA -0.04 0.28 0.88 -0.75 4.36 4.73 3hzeE1 GLN 90 HB2 -0.30 0.00 0.10 -0.04 2.15 1.90 3hzeE1 GLN 90 HB3 0.07 0.03 -0.09 -0.04 2.02 1.98 3hzeE1 GLN 90 HG2 0.07 -0.06 -0.03 -0.04 2.40 2.35 3hzeE1 GLN 90 HG3 0.05 -0.02 -0.17 -0.04 2.39 2.20 3hzeE1 GLN 90 HE21 0.21 -0.03 -0.05 -0.04 6.97 7.05 3hzeE1 GLN 90 HE22 0.17 0.03 -0.10 -0.04 7.69 7.75 3hzeE1 PHE 91 H -0.33 0.64 0.39 -0.55 8.34 8.49 3hzeE1 PHE 91 HA 0.08 0.05 0.49 -0.75 4.62 4.49 3hzeE1 PHE 91 HB2 0.17 -0.05 0.08 -0.04 3.15 3.31 3hzeE1 PHE 91 HB3 0.33 0.14 -0.09 -0.04 3.06 3.39 3hzeE1 PHE 91 HD2 -0.04 0.08 -0.42 -0.04 7.28 6.85 3hzeE1 PHE 91 HE2 -0.96 0.00 -0.19 -0.04 7.38 6.19 3hzeE1 PHE 91 HZ -0.43 0.10 -0.11 -0.04 7.32 6.83 3hzeE1 THR 92 H 0.28 0.12 0.18 -0.55 8.28 8.31 3hzeE1 THR 92 HA 0.15 0.34 1.16 -0.75 4.39 5.28 3hzeE1 THR 92 HB 0.09 0.09 0.14 -0.04 4.32 4.60 3hzeE1 THR 92 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 3hzeE1 SER 93 H 0.21 0.61 0.30 -0.55 8.46 9.04 3hzeE1 SER 93 HA 0.21 0.18 0.45 -0.75 4.49 4.57 3hzeE1 SER 93 HB2 0.13 -0.02 0.12 -0.04 3.95 4.14 3hzeE1 SER 93 HB3 0.13 0.02 0.05 -0.04 3.93 4.09 3hzeE1 GLU 94 H 0.10 0.06 -0.22 -0.55 8.60 8.00 3hzeE1 GLU 94 HA 0.05 0.18 0.49 -0.75 4.29 4.26 3hzeE1 GLU 94 HB2 0.04 0.02 -0.00 -0.04 2.09 2.11 3hzeE1 GLU 94 HB3 0.04 0.03 0.06 -0.04 1.99 2.08 3hzeE1 GLU 94 HG2 0.07 -0.07 -0.02 -0.04 2.34 2.28 3hzeE1 GLU 94 HG3 0.04 0.03 -0.01 -0.04 2.34 2.36 3hzeE1 GLU 95 H 0.12 0.25 -0.49 -0.55 8.60 7.94 3hzeE1 GLU 95 HA 0.04 0.15 0.74 -0.75 4.29 4.47 3hzeE1 GLU 95 HB2 0.16 -0.00 0.13 -0.04 2.09 2.33 3hzeE1 GLU 95 HB3 0.06 0.00 0.06 -0.04 1.99 2.07 3hzeE1 GLU 95 HG2 0.04 0.05 -0.01 -0.04 2.34 2.39 3hzeE1 GLU 95 HG3 0.07 -0.08 -0.11 -0.04 2.34 2.18 3hzeE1 VAL 96 H 0.08 0.32 -0.20 -0.55 8.24 7.90 3hzeE1 VAL 96 HA -0.05 0.15 0.74 -0.75 4.13 4.22 3hzeE1 VAL 96 HB -0.26 0.02 0.01 -0.04 2.12 1.85 3hzeE1 VAL 96 HG13 -0.34 -0.03 -0.26 -0.04 0.97 0.30 3hzeE1 VAL 96 HG23 -0.41 -0.02 -0.25 -0.04 0.95 0.23 3hzeE1 PRO 97 HA -0.00 0.12 0.39 -0.51 4.44 4.44 3hzeE1 PRO 97 HB2 -0.03 -0.08 0.06 -0.04 2.28 2.19 3hzeE1 PRO 97 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 3hzeE1 PRO 97 HG2 -0.01 0.02 0.02 -0.04 2.03 2.01 3hzeE1 PRO 97 HG3 -0.00 0.07 -0.00 -0.04 2.03 2.05 3hzeE1 PRO 97 HD2 -0.03 0.06 0.08 -0.04 3.68 3.75 3hzeE1 PRO 97 HD3 -0.01 0.25 -0.12 -0.04 3.65 3.73 3hzeE1 ASN 98 H -0.06 0.11 -0.22 -0.55 8.53 7.82 3hzeE1 ASN 98 HA -0.08 0.23 0.86 -0.75 4.76 5.02 3hzeE1 ASN 98 HB2 -0.06 -0.02 0.13 -0.04 2.88 2.89 3hzeE1 ASN 98 HB3 -0.07 -0.05 0.07 -0.04 2.79 2.70 3hzeE1 ASN 98 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.89 3hzeE1 ASN 98 HD22 -0.05 0.02 0.00 -0.04 7.74 7.67 3hzeE1 PRO 99 HA -0.13 0.03 0.25 -0.51 4.44 4.08 3hzeE1 PRO 99 HB2 -0.66 -0.04 -0.04 -0.04 2.28 1.51 3hzeE1 PRO 99 HB3 -0.70 0.01 -0.07 -0.04 2.02 1.22 3hzeE1 PRO 99 HG2 -0.29 -0.01 0.01 -0.04 2.03 1.70 3hzeE1 PRO 99 HG3 -0.07 0.22 0.02 -0.04 2.03 2.16 3hzeE1 PRO 99 HD2 -0.15 0.02 0.11 -0.04 3.68 3.62 3hzeE1 PRO 99 HD3 -0.07 0.50 -0.46 -0.04 3.65 3.58 3hzeE1 LEU 100 H -0.21 0.10 -0.28 -0.55 8.37 7.44 3hzeE1 LEU 100 HA -0.02 0.21 0.66 -0.75 4.35 4.44 3hzeE1 LEU 100 HB2 -0.28 -0.00 -0.05 -0.04 1.64 1.27 3hzeE1 LEU 100 HB3 -0.20 0.03 0.04 -0.04 1.64 1.46 3hzeE1 LEU 100 HG -0.44 -0.06 -0.13 -0.04 1.64 0.97 3hzeE1 LEU 100 HD13 -1.39 0.00 -0.11 -0.04 0.93 -0.60 3hzeE1 LEU 100 HD23 -0.02 0.03 -0.29 -0.04 0.89 0.57 3hzeE1 ALA 101 H -0.08 0.42 -0.34 -0.55 8.40 7.86 3hzeE1 ALA 101 HA -0.06 0.01 0.38 -0.75 4.34 3.91 3hzeE1 ALA 101 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 3hzeE1 SER 102 H -0.04 0.16 0.23 -0.55 8.46 8.26 3hzeE1 SER 102 HA -0.05 0.21 0.81 -0.75 4.49 4.70 3hzeE1 SER 102 HB2 -0.01 0.05 0.02 -0.04 3.95 3.96 3hzeE1 SER 102 HB3 -0.02 -0.06 0.14 -0.04 3.93 3.95 3hzeE1 LEU 103 H -0.06 0.77 0.21 -0.55 8.37 8.74 3hzeE1 LEU 103 HA -0.04 0.18 0.86 -0.75 4.35 4.59 3hzeE1 LEU 103 HB2 -0.07 0.05 0.07 -0.04 1.64 1.65 3hzeE1 LEU 103 HB3 -0.05 -0.05 0.15 -0.04 1.64 1.66 3hzeE1 LEU 103 HG -0.09 -0.01 -0.18 -0.04 1.64 1.32 3hzeE1 LEU 103 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 3hzeE1 LEU 103 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 3hzeE1 ALA 104 H -0.03 0.07 -0.31 -0.55 8.40 7.58 3hzeE1 ALA 104 HA -0.02 0.02 0.45 -0.75 4.34 4.03 3hzeE1 ALA 104 HB3 -0.02 0.01 0.00 -0.04 1.41 1.37 3hzeE1 SER 105 H -0.02 0.08 0.19 -0.55 8.46 8.17 3hzeE1 SER 105 HA -0.02 0.23 0.85 -0.75 4.49 4.80 3hzeE1 SER 105 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.92 3hzeE1 SER 105 HB3 -0.01 -0.02 0.14 -0.04 3.93 3.99 3hzeE1 VAL 106 H -0.01 0.10 0.05 -0.55 8.24 7.83 3hzeE1 VAL 106 HA -0.01 0.14 0.75 -0.75 4.13 4.26 3hzeE1 VAL 106 HB -0.01 0.07 -0.13 -0.04 2.12 2.01 3hzeE1 VAL 106 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.87 3hzeE1 VAL 106 HG23 -0.01 0.08 -0.03 -0.04 0.95 0.96 3hzeE1 LEU 107 H -0.01 0.12 0.09 -0.55 8.37 8.03 3hzeE1 LEU 107 HA -0.00 0.15 0.57 -0.75 4.35 4.31 3hzeE1 LEU 107 HB2 -0.00 0.02 0.03 -0.04 1.64 1.64 3hzeE1 LEU 107 HB3 -0.00 -0.06 0.12 -0.04 1.64 1.66 3hzeE1 LEU 107 HG -0.00 -0.02 -0.05 -0.04 1.64 1.53 3hzeE1 LEU 107 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 3hzeE1 LEU 107 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 3hzeE1 GLU 108 H -0.00 0.14 0.05 -0.55 8.60 8.24 3hzeE1 GLU 108 HA -0.00 0.14 0.20 -0.75 4.29 3.86 3hzeE1 GLU 108 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 3hzeE1 GLU 108 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 3hzeE1 GLU 108 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 3hzeE1 GLU 108 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34