============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 2 0.840 40.630 31.266 -1.335 -99.200 -91.000 PHE 31 1.000 -0.809 5.220 -8.486 -99.200 -91.000 HIS 33 0.900 6.915 9.349 -2.949 -99.200 -91.000 TYR 45 0.840 -6.416 27.875 -10.839 -99.200 -91.000 HIS 50 0.900 -18.792 23.308 -19.835 -99.200 -91.000 PHE 55 1.000 -6.873 26.646 -16.713 -99.200 -91.000 TYR 69 0.840 -12.000 10.242 -13.877 -99.200 -91.000 TYR 85 0.840 -28.488 7.312 -4.653 -99.200 -91.000 TYR 86 0.840 -23.952 8.938 -8.283 -99.200 -91.000 TYR 94 0.840 -18.147 15.341 -12.769 -99.200 -91.000 PHE 96 1.000 -11.318 8.178 -18.558 -99.200 -91.000 HIS 109 0.900 -16.058 8.185 -1.513 -99.200 -91.000 PHE 115 1.000 -13.914 19.739 -11.223 -99.200 -91.000 HIS 118 0.900 -12.786 16.737 -27.213 -99.200 -91.000 TYR 125 0.840 -0.023 9.656 -23.003 -99.200 -91.000 HIS 136 0.900 -4.777 2.799 -8.617 -99.200 -91.000 PHE 140 1.000 1.093 8.111 -17.831 -99.200 -91.000 TYR 146 0.840 6.763 25.278 -21.130 -99.200 -91.000 TYR 153 0.840 -8.811 13.441 -20.451 -99.200 -91.000 TYR 155 0.840 -14.142 15.002 -22.763 -99.200 -91.000 PHE 157 1.000 -18.235 12.436 -25.586 -99.200 -91.000 PHE 178 1.000 -21.083 19.818 -35.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w5zA1 GLU 3790 HA 0.05 -0.10 0.22 -0.75 4.29 3.71 2w5zA1 GLU 3790 HB2 0.03 0.04 -0.02 -0.04 2.09 2.09 2w5zA1 GLU 3790 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 2w5zA1 GLU 3790 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.19 2w5zA1 GLU 3790 HG3 -0.01 -0.00 -0.07 -0.04 2.34 2.22 2w5zA1 TYR 3791 H 0.17 0.07 0.10 -0.55 8.29 8.08 2w5zA1 TYR 3791 HA 0.00 0.13 0.71 -0.75 4.56 4.65 2w5zA1 TYR 3791 HB2 0.00 0.03 0.06 -0.04 3.06 3.11 2w5zA1 TYR 3791 HB3 0.00 -0.01 0.12 -0.04 2.98 3.04 2w5zA1 TYR 3791 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 2w5zA1 TYR 3791 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 2w5zA1 ASN 3792 H -0.53 0.19 0.15 -0.55 8.53 7.80 2w5zA1 ASN 3792 HA -0.43 0.27 0.93 -0.75 4.76 4.78 2w5zA1 ASN 3792 HB2 -0.15 0.16 -0.13 -0.04 2.88 2.71 2w5zA1 ASN 3792 HB3 -0.19 -0.03 0.14 -0.04 2.79 2.67 2w5zA1 ASN 3792 HD21 -0.07 0.03 -0.05 -0.04 7.03 6.90 2w5zA1 ASN 3792 HD22 -0.08 0.08 -0.04 -0.04 7.74 7.66 2w5zA1 PRO 3793 HA -0.10 0.09 0.39 -0.51 4.44 4.31 2w5zA1 PRO 3793 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.22 2w5zA1 PRO 3793 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 2w5zA1 PRO 3793 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 2w5zA1 PRO 3793 HG3 0.12 0.06 0.05 -0.04 2.03 2.23 2w5zA1 PRO 3793 HD2 -0.17 0.11 0.20 -0.04 3.68 3.78 2w5zA1 PRO 3793 HD3 -0.35 0.27 0.15 -0.04 3.65 3.69 2w5zA1 ASN 3794 H -0.15 0.09 -0.47 -0.55 8.53 7.46 2w5zA1 ASN 3794 HA -0.04 0.17 0.57 -0.75 4.76 4.71 2w5zA1 ASN 3794 HB2 -0.07 0.02 -0.00 -0.04 2.88 2.79 2w5zA1 ASN 3794 HB3 -0.04 0.04 0.03 -0.04 2.79 2.77 2w5zA1 ASN 3794 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 2w5zA1 ASN 3794 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.64 2w5zA1 ASP 3795 H -0.13 0.48 -0.18 -0.55 8.40 8.02 2w5zA1 ASP 3795 HA -0.04 0.08 0.41 -0.75 4.63 4.32 2w5zA1 ASP 3795 HB2 -0.07 0.10 0.14 -0.04 2.71 2.84 2w5zA1 ASP 3795 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 2w5zA1 GLU 3796 H -0.02 0.20 -0.30 -0.55 8.60 7.94 2w5zA1 GLU 3796 HA 0.00 0.17 0.72 -0.75 4.29 4.43 2w5zA1 GLU 3797 H -0.02 0.26 -0.40 -0.55 8.60 7.90 2w5zA1 GLU 3797 HA -0.00 0.16 0.80 -0.75 4.29 4.50 2w5zA1 GLU 3798 H -0.01 0.20 -0.19 -0.55 8.60 8.05 2w5zA1 GLU 3798 HA -0.01 0.04 0.31 -0.75 4.29 3.88 2w5zA1 GLU 3798 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 2w5zA1 GLU 3798 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2w5zA1 GLU 3798 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2w5zA1 GLU 3798 HG3 -0.02 0.13 0.10 -0.04 2.34 2.51 2w5zA1 GLU 3799 H -0.00 0.07 -0.46 -0.55 8.60 7.66 2w5zA1 GLU 3799 HA -0.00 0.22 0.83 -0.75 4.29 4.58 2w5zA1 GLU 3799 HB2 -0.00 0.00 -0.02 -0.04 2.09 2.03 2w5zA1 GLU 3799 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 2w5zA1 GLU 3799 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2w5zA1 GLU 3799 HG3 -0.00 0.06 -0.12 -0.04 2.34 2.24 2w5zA1 GLU 3800 H -0.00 0.43 -0.28 -0.55 8.60 8.21 2w5zA1 GLU 3800 HA 0.00 0.03 0.43 -0.75 4.29 3.99 2w5zA1 GLU 3800 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 2w5zA1 GLU 3800 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 2w5zA1 GLU 3800 HG2 -0.00 0.26 0.06 -0.04 2.34 2.62 2w5zA1 GLU 3800 HG3 0.00 0.09 -0.46 -0.04 2.34 1.93 2w5zA1 VAL 3801 H 0.00 0.06 0.15 -0.55 8.24 7.90 2w5zA1 VAL 3801 HA 0.00 0.06 0.52 -0.75 4.13 3.96 2w5zA1 VAL 3801 HB 0.00 -0.05 0.10 -0.04 2.12 2.13 2w5zA1 VAL 3801 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2w5zA1 VAL 3801 HG23 0.00 0.00 0.07 -0.04 0.95 0.98 2w5zA1 GLN 3802 H 0.00 0.12 0.18 -0.55 8.47 8.22 2w5zA1 GLN 3802 HA 0.00 0.08 0.65 -0.75 4.36 4.33 2w5zA1 GLN 3802 HB2 0.00 -0.04 0.10 -0.04 2.15 2.16 2w5zA1 GLN 3802 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2w5zA1 GLN 3802 HG2 -0.00 0.06 0.08 -0.04 2.40 2.50 2w5zA1 GLN 3802 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 2w5zA1 GLN 3802 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2w5zA1 GLN 3802 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 2w5zA1 LEU 3803 H 0.00 0.13 0.18 -0.55 8.37 8.13 2w5zA1 LEU 3803 HA 0.00 0.16 0.80 -0.75 4.35 4.56 2w5zA1 LEU 3803 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 2w5zA1 LEU 3803 HB3 0.00 0.03 0.03 -0.04 1.64 1.65 2w5zA1 LEU 3803 HG 0.00 0.09 -0.09 -0.04 1.64 1.60 2w5zA1 LEU 3803 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2w5zA1 LEU 3803 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 2w5zA1 LYS 3804 H 0.00 0.28 0.17 -0.55 8.42 8.31 2w5zA1 LYS 3804 HA 0.00 0.10 0.41 -0.75 4.32 4.08 2w5zA1 LYS 3804 HB2 0.00 -0.10 0.15 -0.04 1.87 1.88 2w5zA1 LYS 3804 HB3 0.00 0.12 -0.03 -0.04 1.79 1.85 2w5zA1 LYS 3804 HG2 0.00 -0.05 -0.19 -0.04 1.46 1.18 2w5zA1 LYS 3804 HG3 0.00 0.10 -0.22 -0.04 1.46 1.30 2w5zA1 LYS 3804 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 2w5zA1 LYS 3804 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 2w5zA1 LYS 3804 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2w5zA1 LYS 3804 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2w5zA1 SER 3805 H 0.00 0.13 0.10 -0.55 8.46 8.15 2w5zA1 SER 3805 HA -0.00 0.04 0.54 -0.75 4.49 4.32 2w5zA1 SER 3805 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 2w5zA1 SER 3805 HB3 0.00 0.10 -0.03 -0.04 3.93 3.96 2w5zA1 ALA 3806 H -0.00 0.10 0.19 -0.55 8.40 8.14 2w5zA1 ALA 3806 HA -0.00 0.07 0.49 -0.75 4.34 4.14 2w5zA1 ALA 3806 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2w5zA1 ARG 3807 H -0.00 0.15 0.14 -0.55 8.46 8.19 2w5zA1 ARG 3807 HA -0.00 0.12 0.78 -0.75 4.34 4.49 2w5zA1 ARG 3807 HB2 0.01 0.05 0.03 -0.04 1.90 1.94 2w5zA1 ARG 3807 HB3 0.01 -0.02 0.05 -0.04 1.80 1.79 2w5zA1 ARG 3807 HG2 0.01 0.09 -0.19 -0.04 1.67 1.53 2w5zA1 ARG 3807 HG3 0.01 -0.02 0.00 -0.04 1.67 1.61 2w5zA1 ARG 3807 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2w5zA1 ARG 3807 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 2w5zA1 ARG 3808 H -0.01 0.15 0.11 -0.55 8.46 8.17 2w5zA1 ARG 3808 HA -0.02 0.07 0.41 -0.75 4.34 4.05 2w5zA1 ARG 3808 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 2w5zA1 ARG 3808 HB3 -0.01 -0.07 0.07 -0.04 1.80 1.74 2w5zA1 ARG 3808 HG2 -0.02 0.03 0.03 -0.04 1.67 1.66 2w5zA1 ARG 3808 HG3 -0.01 0.05 0.08 -0.04 1.67 1.75 2w5zA1 ARG 3808 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2w5zA1 ARG 3808 HD3 -0.02 0.06 0.02 -0.04 3.22 3.24 2w5zA1 ALA 3809 H 0.00 0.17 0.18 -0.55 8.40 8.21 2w5zA1 ALA 3809 HA 0.03 0.10 0.42 -0.75 4.34 4.13 2w5zA1 ALA 3809 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 2w5zA1 THR 3810 H 0.01 0.05 -0.18 -0.55 8.28 7.61 2w5zA1 THR 3810 HA 0.02 0.12 0.44 -0.75 4.39 4.21 2w5zA1 THR 3810 HB -0.04 0.07 0.11 -0.04 4.32 4.42 2w5zA1 THR 3810 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.11 2w5zA1 SER 3811 H 0.02 0.26 -0.62 -0.55 8.46 7.57 2w5zA1 SER 3811 HA 0.04 0.14 0.68 -0.75 4.49 4.60 2w5zA1 SER 3811 HB2 0.01 -0.08 -0.01 -0.04 3.95 3.83 2w5zA1 SER 3811 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 2w5zA1 MET 3812 H 0.04 0.21 -0.21 -0.55 8.47 7.97 2w5zA1 MET 3812 HA 0.03 0.11 0.41 -0.75 4.52 4.32 2w5zA1 MET 3812 HB2 0.03 0.03 0.03 -0.04 2.15 2.20 2w5zA1 MET 3812 HB3 0.03 -0.05 -0.05 -0.04 2.03 1.91 2w5zA1 MET 3812 HG2 0.02 -0.03 -0.10 -0.04 2.63 2.48 2w5zA1 MET 3812 HG3 0.02 0.15 -0.25 -0.04 2.56 2.43 2w5zA1 MET 3812 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 2w5zA1 ASP 3813 H 0.03 0.11 0.05 -0.55 8.40 8.04 2w5zA1 ASP 3813 HA 0.04 0.18 0.56 -0.75 4.63 4.65 2w5zA1 ASP 3813 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 2w5zA1 ASP 3813 HB3 0.02 -0.04 0.21 -0.04 2.70 2.86 2w5zA1 LEU 3814 H 0.05 0.52 -0.13 -0.55 8.37 8.27 2w5zA1 LEU 3814 HA 0.03 0.18 0.83 -0.75 4.35 4.64 2w5zA1 LEU 3814 HB2 0.05 0.05 -0.11 -0.04 1.64 1.59 2w5zA1 LEU 3814 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2w5zA1 LEU 3814 HG 0.03 -0.12 -0.45 -0.04 1.64 1.06 2w5zA1 LEU 3814 HD13 0.04 0.01 -0.09 -0.04 0.93 0.84 2w5zA1 LEU 3814 HD23 0.03 0.04 -0.07 -0.04 0.89 0.84 2w5zA1 PRO 3815 HA 0.03 0.10 0.59 -0.51 4.44 4.65 2w5zA1 PRO 3815 HB2 0.03 -0.09 0.04 -0.04 2.28 2.22 2w5zA1 PRO 3815 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2w5zA1 PRO 3815 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2w5zA1 PRO 3815 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2w5zA1 PRO 3815 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 2w5zA1 PRO 3815 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 2w5zA1 MET 3816 H 0.05 0.15 0.17 -0.55 8.47 8.29 2w5zA1 MET 3816 HA 0.11 0.11 0.27 -0.75 4.52 4.25 2w5zA1 MET 3816 HB2 0.04 0.01 0.14 -0.04 2.15 2.30 2w5zA1 MET 3816 HB3 0.07 -0.02 -0.03 -0.04 2.03 2.01 2w5zA1 MET 3816 HG2 0.06 0.01 0.11 -0.04 2.63 2.77 2w5zA1 MET 3816 HG3 0.07 0.01 0.03 -0.04 2.56 2.63 2w5zA1 MET 3816 HE3 0.05 0.02 -0.03 -0.04 2.10 2.10 2w5zA1 PRO 3817 HA 0.07 0.06 0.36 -0.51 4.44 4.42 2w5zA1 PRO 3817 HB2 0.03 0.06 -0.04 -0.04 2.28 2.29 2w5zA1 PRO 3817 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2w5zA1 PRO 3817 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2w5zA1 PRO 3817 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2w5zA1 PRO 3817 HD2 0.03 0.06 -0.22 -0.04 3.68 3.51 2w5zA1 PRO 3817 HD3 0.03 0.07 0.09 -0.04 3.65 3.80 2w5zA1 MET 3818 H 0.05 0.37 -0.29 -0.55 8.47 8.05 2w5zA1 MET 3818 HA 0.04 0.07 0.55 -0.75 4.52 4.42 2w5zA1 MET 3818 HB2 0.05 0.13 0.04 -0.04 2.15 2.33 2w5zA1 MET 3818 HB3 0.04 -0.01 -0.01 -0.04 2.03 2.01 2w5zA1 MET 3818 HG2 0.03 -0.00 -0.01 -0.04 2.63 2.60 2w5zA1 MET 3818 HG3 0.03 -0.05 -0.01 -0.04 2.56 2.49 2w5zA1 MET 3818 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 2w5zA1 ARG 3819 H 0.08 0.38 -0.18 -0.55 8.46 8.18 2w5zA1 ARG 3819 HA 0.06 0.05 0.30 -0.75 4.34 3.99 2w5zA1 ARG 3819 HB2 0.12 0.02 0.03 -0.04 1.90 2.03 2w5zA1 ARG 3819 HB3 0.08 -0.03 0.00 -0.04 1.80 1.81 2w5zA1 ARG 3819 HG2 0.07 0.20 -0.01 -0.04 1.67 1.90 2w5zA1 ARG 3819 HG3 0.08 -0.03 -0.21 -0.04 1.67 1.47 2w5zA1 ARG 3819 HD2 0.09 0.07 0.02 -0.04 3.22 3.36 2w5zA1 ARG 3819 HD3 0.14 -0.14 -0.08 -0.04 3.22 3.10 2w5zA1 PHE 3820 H 0.18 0.52 -0.24 -0.55 8.34 8.24 2w5zA1 PHE 3820 HA -0.06 0.01 0.24 -0.75 4.62 4.06 2w5zA1 PHE 3820 HB2 -0.04 0.04 -0.02 -0.04 3.15 3.09 2w5zA1 PHE 3820 HB3 -0.05 0.06 0.01 -0.04 3.06 3.03 2w5zA1 PHE 3820 HD2 -0.12 0.04 -0.18 -0.04 7.28 6.97 2w5zA1 PHE 3820 HE2 -0.26 0.00 -0.09 -0.04 7.38 6.98 2w5zA1 PHE 3820 HZ -0.65 0.01 -0.06 -0.04 7.32 6.57 2w5zA1 ARG 3821 H 0.04 0.34 -0.35 -0.55 8.46 7.94 2w5zA1 ARG 3821 HA -0.08 0.01 0.27 -0.75 4.34 3.79 2w5zA1 ARG 3821 HB2 -0.07 0.04 0.13 -0.04 1.90 1.96 2w5zA1 ARG 3821 HB3 -0.10 0.14 0.11 -0.04 1.80 1.91 2w5zA1 ARG 3821 HG2 -0.98 -0.02 -0.40 -0.04 1.67 0.23 2w5zA1 ARG 3821 HG3 -0.31 -0.03 0.01 -0.04 1.67 1.29 2w5zA1 ARG 3821 HD2 -0.11 0.04 0.01 -0.04 3.22 3.13 2w5zA1 ARG 3821 HD3 -0.29 -0.02 -0.04 -0.04 3.22 2.83 2w5zA1 HIS 3822 H -0.06 0.28 -0.37 -0.55 8.41 7.71 2w5zA1 HIS 3822 HA -0.11 0.20 0.99 -0.75 4.63 4.96 2w5zA1 HIS 3822 HB2 -0.05 0.04 0.07 -0.04 3.26 3.28 2w5zA1 HIS 3822 HB3 -0.06 -0.08 0.21 -0.04 3.20 3.23 2w5zA1 HIS 3822 HD2 -0.04 -0.03 0.03 -0.04 6.97 6.89 2w5zA1 HIS 3822 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2w5zA1 LEU 3823 H -0.32 0.66 -0.22 -0.55 8.37 7.94 2w5zA1 LEU 3823 HA -0.14 0.09 0.38 -0.75 4.35 3.92 2w5zA1 LEU 3823 HB2 -0.35 0.09 0.07 -0.04 1.64 1.40 2w5zA1 LEU 3823 HB3 -0.69 0.06 0.09 -0.04 1.64 1.05 2w5zA1 LEU 3823 HG -0.23 -0.09 -0.28 -0.04 1.64 1.00 2w5zA1 LEU 3823 HD13 -0.14 -0.01 -0.29 -0.04 0.93 0.45 2w5zA1 LEU 3823 HD23 -0.20 -0.02 -0.21 -0.04 0.89 0.43 2w5zA1 LYS 3824 H -0.25 0.22 -0.12 -0.55 8.42 7.71 2w5zA1 LYS 3824 HA -0.13 0.05 0.37 -0.75 4.32 3.85 2w5zA1 LYS 3824 HB2 -0.18 0.04 0.10 -0.04 1.87 1.79 2w5zA1 LYS 3824 HB3 -0.09 0.01 0.06 -0.04 1.79 1.72 2w5zA1 LYS 3824 HG2 -0.05 0.04 -0.09 -0.04 1.46 1.32 2w5zA1 LYS 3824 HG3 -0.07 -0.03 0.06 -0.04 1.46 1.38 2w5zA1 LYS 3824 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.57 2w5zA1 LYS 3824 HD3 -0.05 0.03 0.00 -0.04 1.68 1.62 2w5zA1 LYS 3824 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2w5zA1 LYS 3824 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2w5zA1 LYS 3825 H -0.05 0.12 -0.16 -0.55 8.42 7.78 2w5zA1 LYS 3825 HA -0.03 0.10 0.50 -0.75 4.32 4.14 2w5zA1 LYS 3825 HB2 0.00 0.02 0.09 -0.04 1.87 1.95 2w5zA1 LYS 3825 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 2w5zA1 LYS 3825 HG2 -0.03 0.02 -0.24 -0.04 1.46 1.16 2w5zA1 LYS 3825 HG3 -0.02 0.00 -0.05 -0.04 1.46 1.35 2w5zA1 LYS 3825 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 2w5zA1 LYS 3825 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2w5zA1 LYS 3825 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 2w5zA1 LYS 3825 HE3 -0.10 -0.01 0.01 -0.04 2.99 2.85 2w5zA1 THR 3826 H -0.04 0.39 -0.15 -0.55 8.28 7.94 2w5zA1 THR 3826 HA -0.03 0.04 0.34 -0.75 4.39 3.98 2w5zA1 THR 3826 HB -0.05 0.09 0.15 -0.04 4.32 4.47 2w5zA1 THR 3826 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 2w5zA1 SER 3827 H -0.07 0.59 -0.14 -0.55 8.46 8.29 2w5zA1 SER 3827 HA -0.04 0.00 0.48 -0.75 4.49 4.18 2w5zA1 SER 3827 HB2 -0.08 0.00 0.21 -0.04 3.95 4.03 2w5zA1 SER 3827 HB3 -0.06 0.00 0.16 -0.04 3.93 3.99 2w5zA1 LYS 3828 H -0.03 0.39 -0.22 -0.55 8.42 8.01 2w5zA1 LYS 3828 HA -0.01 0.05 0.46 -0.75 4.32 4.06 2w5zA1 LYS 3828 HB2 -0.02 0.16 0.20 -0.04 1.87 2.16 2w5zA1 LYS 3828 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.78 2w5zA1 LYS 3828 HG2 -0.03 -0.01 0.11 -0.04 1.46 1.49 2w5zA1 LYS 3828 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.44 2w5zA1 LYS 3828 HD2 -0.02 0.02 0.09 -0.04 1.69 1.74 2w5zA1 LYS 3828 HD3 -0.02 0.02 0.10 -0.04 1.68 1.75 2w5zA1 LYS 3828 HE2 -0.02 -0.06 0.04 -0.04 2.99 2.91 2w5zA1 LYS 3828 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 2w5zA1 GLU 3829 H -0.02 0.29 -0.42 -0.55 8.60 7.91 2w5zA1 GLU 3829 HA 0.00 0.09 0.66 -0.75 4.29 4.29 2w5zA1 GLU 3829 HB2 -0.02 0.16 0.15 -0.04 2.09 2.35 2w5zA1 GLU 3829 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 2w5zA1 GLU 3829 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.27 2w5zA1 GLU 3829 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.31 2w5zA1 ALA 3830 H -0.01 0.26 0.00 -0.55 8.40 8.11 2w5zA1 ALA 3830 HA 0.01 0.02 0.44 -0.75 4.34 4.05 2w5zA1 ALA 3830 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 2w5zA1 VAL 3831 H 0.02 0.50 0.03 -0.55 8.24 8.24 2w5zA1 VAL 3831 HA 0.09 0.20 1.18 -0.75 4.13 4.85 2w5zA1 VAL 3831 HB 0.06 -0.02 -0.05 -0.04 2.12 2.08 2w5zA1 VAL 3831 HG13 0.01 -0.04 -0.32 -0.04 0.97 0.59 2w5zA1 VAL 3831 HG23 0.01 0.01 -0.09 -0.04 0.95 0.85 2w5zA1 GLY 3832 H 0.22 0.59 0.34 -0.55 8.43 9.02 2w5zA1 GLY 3832 HA2 0.00 0.12 0.71 -0.51 4.01 4.33 2w5zA1 GLY 3832 HA3 0.09 0.06 0.28 -0.51 4.01 3.94 2w5zA1 VAL 3833 H -0.24 0.16 0.17 -0.55 8.24 7.78 2w5zA1 VAL 3833 HA 0.05 0.36 0.99 -0.75 4.13 4.77 2w5zA1 VAL 3833 HB -0.32 -0.04 0.14 -0.04 2.12 1.87 2w5zA1 VAL 3833 HG13 -0.59 0.02 -0.14 -0.04 0.97 0.23 2w5zA1 VAL 3833 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 2w5zA1 TYR 3834 H 0.24 0.63 0.36 -0.55 8.29 8.97 2w5zA1 TYR 3834 HA -0.12 0.12 0.78 -0.75 4.56 4.59 2w5zA1 TYR 3834 HB2 -0.63 0.05 -0.09 -0.04 3.06 2.35 2w5zA1 TYR 3834 HB3 -0.31 -0.03 0.10 -0.04 2.98 2.69 2w5zA1 TYR 3834 HD2 -0.07 0.03 -0.18 -0.04 7.15 6.89 2w5zA1 TYR 3834 HE2 -0.03 -0.03 -0.14 -0.04 6.85 6.62 2w5zA1 ARG 3835 H 0.02 0.09 0.15 -0.55 8.46 8.16 2w5zA1 ARG 3835 HA 0.04 0.12 0.60 -0.75 4.34 4.35 2w5zA1 SER 3836 H 0.11 0.80 0.31 -0.55 8.46 9.12 2w5zA1 SER 3836 HA 0.32 0.22 0.90 -0.75 4.49 5.18 2w5zA1 SER 3836 HB2 0.32 0.00 -0.11 -0.04 3.95 4.13 2w5zA1 SER 3836 HB3 0.18 0.26 -0.28 -0.04 3.93 4.05 2w5zA1 PRO 3837 HA 0.05 0.12 0.47 -0.51 4.44 4.57 2w5zA1 PRO 3837 HB2 0.05 0.06 -0.07 -0.04 2.28 2.28 2w5zA1 PRO 3837 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 2w5zA1 PRO 3837 HG2 0.10 0.04 0.05 -0.04 2.03 2.18 2w5zA1 PRO 3837 HG3 0.09 0.06 0.04 -0.04 2.03 2.18 2w5zA1 PRO 3837 HD2 0.16 0.03 0.17 -0.04 3.68 4.01 2w5zA1 PRO 3837 HD3 0.31 0.23 0.24 -0.04 3.65 4.39 2w5zA1 ILE 3838 H 0.09 0.03 -0.22 -0.55 8.25 7.60 2w5zA1 ILE 3838 HA 0.05 0.23 0.54 -0.75 4.18 4.26 2w5zA1 ILE 3838 HB 0.06 -0.04 0.06 -0.04 1.89 1.93 2w5zA1 ILE 3838 HG12 0.01 0.09 -0.03 -0.04 1.49 1.52 2w5zA1 ILE 3838 HG13 0.02 -0.06 -0.02 -0.04 1.21 1.11 2w5zA1 ILE 3838 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 2w5zA1 ILE 3838 HD13 -0.05 0.02 -0.04 -0.04 0.88 0.77 2w5zA1 HIS 3839 H 0.15 0.14 -0.17 -0.55 8.41 7.99 2w5zA1 HIS 3839 HA 0.06 0.10 0.42 -0.75 4.63 4.45 2w5zA1 HIS 3839 HB2 0.05 0.11 -0.15 -0.04 3.26 3.23 2w5zA1 HIS 3839 HB3 0.07 -0.04 -0.09 -0.04 3.20 3.10 2w5zA1 HIS 3839 HD2 0.06 0.02 0.03 -0.04 6.97 7.03 2w5zA1 HIS 3839 HE1 0.11 -0.01 -0.05 -0.04 7.75 7.76 2w5zA1 GLY 3840 H -0.42 0.12 0.07 -0.55 8.43 7.66 2w5zA1 GLY 3840 HA2 -0.10 0.01 0.36 -0.51 4.01 3.77 2w5zA1 GLY 3840 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.83 2w5zA1 ARG 3841 H 0.19 0.10 0.24 -0.55 8.46 8.43 2w5zA1 ARG 3841 HA 0.09 0.12 1.07 -0.75 4.34 4.86 2w5zA1 ARG 3841 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.89 2w5zA1 ARG 3841 HB3 -0.18 0.06 -0.04 -0.04 1.80 1.59 2w5zA1 ARG 3841 HG2 -0.06 0.00 -0.25 -0.04 1.67 1.32 2w5zA1 ARG 3841 HG3 -0.02 -0.08 -0.19 -0.04 1.67 1.33 2w5zA1 ARG 3841 HD2 -0.33 0.02 -0.13 -0.04 3.22 2.75 2w5zA1 ARG 3841 HD3 -0.13 -0.02 -0.10 -0.04 3.22 2.94 2w5zA1 GLY 3842 H 0.23 0.76 0.38 -0.55 8.43 9.26 2w5zA1 GLY 3842 HA2 0.19 0.53 1.03 -0.51 4.01 5.25 2w5zA1 GLY 3842 HA3 0.18 -0.08 0.32 -0.51 4.01 3.92 2w5zA1 LEU 3843 H 0.03 0.21 0.17 -0.55 8.37 8.24 2w5zA1 LEU 3843 HA 0.20 0.21 0.82 -0.75 4.35 4.83 2w5zA1 LEU 3843 HB2 0.11 0.01 -0.16 -0.04 1.64 1.56 2w5zA1 LEU 3843 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.63 2w5zA1 LEU 3843 HG 0.06 0.05 -0.21 -0.04 1.64 1.49 2w5zA1 LEU 3843 HD13 0.09 0.04 -0.27 -0.04 0.93 0.75 2w5zA1 LEU 3843 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 2w5zA1 PHE 3844 H 0.37 0.79 0.39 -0.55 8.34 9.34 2w5zA1 PHE 3844 HA 0.04 0.14 1.02 -0.75 4.62 5.07 2w5zA1 PHE 3844 HB2 0.20 0.01 -0.05 -0.04 3.15 3.26 2w5zA1 PHE 3844 HB3 -0.04 0.05 -0.15 -0.04 3.06 2.88 2w5zA1 PHE 3844 HD2 0.06 0.13 -0.40 -0.04 7.28 7.04 2w5zA1 PHE 3844 HE2 0.03 0.00 -0.17 -0.04 7.38 7.20 2w5zA1 PHE 3844 HZ 0.02 -0.06 0.00 -0.04 7.32 7.24 2w5zA1 CYS 3845 H 0.11 0.61 0.15 -0.55 8.50 8.82 2w5zA1 CYS 3845 HA 0.07 0.24 0.76 -0.75 4.58 4.90 2w5zA1 CYS 3845 HB2 0.02 -0.00 -0.09 -0.04 2.97 2.86 2w5zA1 CYS 3845 HB3 0.06 0.06 -0.05 -0.04 2.97 3.00 2w5zA1 LYS 3846 H 0.06 0.83 0.33 -0.55 8.42 9.09 2w5zA1 LYS 3846 HA 0.04 0.09 0.79 -0.75 4.32 4.48 2w5zA1 LYS 3846 HB2 0.06 0.24 -0.14 -0.04 1.87 1.99 2w5zA1 LYS 3846 HB3 0.06 -0.04 0.02 -0.04 1.79 1.78 2w5zA1 LYS 3846 HG2 0.18 -0.04 -0.23 -0.04 1.46 1.33 2w5zA1 LYS 3846 HG3 0.15 -0.05 -0.32 -0.04 1.46 1.21 2w5zA1 LYS 3846 HD2 0.11 -0.04 -0.09 -0.04 1.69 1.63 2w5zA1 LYS 3846 HD3 0.19 -0.08 -0.19 -0.04 1.68 1.56 2w5zA1 LYS 3846 HE2 0.06 0.12 -0.53 -0.04 2.99 2.60 2w5zA1 LYS 3846 HE3 0.05 0.14 -0.21 -0.04 2.99 2.93 2w5zA1 ARG 3847 H 0.03 0.30 0.08 -0.55 8.46 8.32 2w5zA1 ARG 3847 HA 0.02 0.00 0.71 -0.75 4.34 4.32 2w5zA1 ARG 3847 HB2 0.01 0.00 -0.16 -0.04 1.90 1.72 2w5zA1 ARG 3847 HB3 0.01 0.00 0.01 -0.04 1.80 1.77 2w5zA1 ARG 3847 HG2 0.01 0.00 0.07 -0.04 1.67 1.70 2w5zA1 ARG 3847 HG3 0.00 0.00 -0.01 -0.04 1.67 1.62 2w5zA1 ARG 3847 HD2 -0.01 0.30 -0.41 -0.04 3.22 3.06 2w5zA1 ARG 3847 HD3 -0.00 -0.08 -0.05 -0.04 3.22 3.04 2w5zA1 ASN 3848 H 0.02 0.10 0.13 -0.55 8.53 8.24 2w5zA1 ASN 3848 HA -0.05 0.10 0.43 -0.75 4.76 4.48 2w5zA1 ASN 3848 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.94 2w5zA1 ASN 3848 HB3 -0.10 0.06 -0.01 -0.04 2.79 2.70 2w5zA1 ASN 3848 HD21 0.27 0.02 0.03 -0.04 7.03 7.31 2w5zA1 ASN 3848 HD22 0.12 0.02 0.01 -0.04 7.74 7.85 2w5zA1 ILE 3849 H -0.13 0.72 0.38 -0.55 8.25 8.66 2w5zA1 ILE 3849 HA -0.05 0.14 0.97 -0.75 4.18 4.49 2w5zA1 ILE 3849 HB -0.06 -0.07 0.17 -0.04 1.89 1.89 2w5zA1 ILE 3849 HG12 -0.03 0.01 -0.00 -0.04 1.49 1.43 2w5zA1 ILE 3849 HG13 -0.03 0.18 -0.13 -0.04 1.21 1.19 2w5zA1 ILE 3849 HG23 -0.03 0.02 -0.12 -0.04 0.93 0.76 2w5zA1 ILE 3849 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 2w5zA1 ASP 3850 H -0.03 0.12 0.10 -0.55 8.40 8.05 2w5zA1 ASP 3850 HA -0.06 0.04 0.47 -0.75 4.63 4.32 2w5zA1 ASP 3850 HB2 -0.00 0.01 0.02 -0.04 2.71 2.69 2w5zA1 ASP 3850 HB3 -0.00 0.08 0.04 -0.04 2.70 2.77 2w5zA1 ALA 3851 H -0.01 0.07 0.07 -0.55 8.40 7.98 2w5zA1 ALA 3851 HA 0.03 0.09 0.01 -0.75 4.34 3.71 2w5zA1 ALA 3851 HB3 0.03 0.00 0.00 -0.04 1.41 1.40 2w5zA1 GLY 3852 H 0.10 0.46 0.14 -0.55 8.43 8.59 2w5zA1 GLY 3852 HA2 0.19 0.07 0.33 -0.51 4.01 4.09 2w5zA1 GLY 3852 HA3 0.11 0.04 0.37 -0.51 4.01 4.03 2w5zA1 GLU 3853 H 0.07 0.34 -0.28 -0.55 8.60 8.19 2w5zA1 GLU 3853 HA 0.09 0.27 0.54 -0.75 4.29 4.44 2w5zA1 GLU 3853 HB2 0.02 -0.05 -0.06 -0.04 2.09 1.95 2w5zA1 GLU 3853 HB3 0.00 0.01 -0.01 -0.04 1.99 1.96 2w5zA1 GLU 3853 HG2 -0.03 0.22 -0.32 -0.04 2.34 2.17 2w5zA1 GLU 3853 HG3 0.01 -0.01 -0.68 -0.04 2.34 1.62 2w5zA1 MET 3854 H 0.01 0.51 0.20 -0.55 8.47 8.64 2w5zA1 MET 3854 HA -0.58 0.10 0.66 -0.75 4.52 3.95 2w5zA1 MET 3854 HB2 -0.11 -0.04 0.15 -0.04 2.15 2.11 2w5zA1 MET 3854 HB3 -0.25 -0.09 -0.14 -0.04 2.03 1.51 2w5zA1 MET 3854 HG2 -0.73 -0.01 -0.07 -0.04 2.63 1.78 2w5zA1 MET 3854 HG3 0.03 0.15 0.04 -0.04 2.56 2.74 2w5zA1 MET 3854 HE3 0.22 0.01 -0.09 -0.04 2.10 2.21 2w5zA1 VAL 3855 H -0.25 0.69 0.33 -0.55 8.24 8.46 2w5zA1 VAL 3855 HA -0.08 0.12 0.52 -0.75 4.13 3.94 2w5zA1 VAL 3855 HB -0.07 -0.02 -0.01 -0.04 2.12 1.98 2w5zA1 VAL 3855 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 2w5zA1 VAL 3855 HG23 -0.06 0.02 -0.18 -0.04 0.95 0.69 2w5zA1 ILE 3856 H -0.13 0.30 0.16 -0.55 8.25 8.03 2w5zA1 ILE 3856 HA -0.08 0.07 0.57 -0.75 4.18 3.99 2w5zA1 ILE 3856 HB -0.03 0.16 -0.44 -0.04 1.89 1.54 2w5zA1 ILE 3856 HG12 -0.02 0.18 -0.04 -0.04 1.49 1.56 2w5zA1 ILE 3856 HG13 -0.04 0.01 0.08 -0.04 1.21 1.22 2w5zA1 ILE 3856 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.64 2w5zA1 ILE 3856 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.68 2w5zA1 GLU 3857 H -0.06 0.13 0.10 -0.55 8.60 8.23 2w5zA1 GLU 3857 HA 0.05 0.17 0.93 -0.75 4.29 4.69 2w5zA1 GLU 3857 HB2 0.10 -0.01 0.03 -0.04 2.09 2.17 2w5zA1 GLU 3857 HB3 0.02 -0.06 0.08 -0.04 1.99 1.98 2w5zA1 GLU 3857 HG2 0.15 -0.01 -0.57 -0.04 2.34 1.87 2w5zA1 GLU 3857 HG3 0.21 0.09 -0.06 -0.04 2.34 2.53 2w5zA1 TYR 3858 H 0.16 0.58 0.16 -0.55 8.29 8.64 2w5zA1 TYR 3858 HA 0.06 -0.01 0.67 -0.75 4.56 4.52 2w5zA1 TYR 3858 HB2 0.09 0.02 -0.03 -0.04 3.06 3.09 2w5zA1 TYR 3858 HB3 -0.05 -0.03 0.12 -0.04 2.98 2.98 2w5zA1 TYR 3858 HD2 0.20 -0.00 -0.25 -0.04 7.15 7.06 2w5zA1 TYR 3858 HE2 0.16 0.04 -0.26 -0.04 6.85 6.75 2w5zA1 ALA 3859 H -0.11 0.13 0.02 -0.55 8.40 7.89 2w5zA1 ALA 3859 HA 0.10 0.07 0.24 -0.75 4.34 4.00 2w5zA1 ALA 3859 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.36 2w5zA1 GLY 3860 H 0.09 0.28 0.22 -0.55 8.43 8.47 2w5zA1 GLY 3860 HA2 0.09 0.17 0.18 -0.51 4.01 3.94 2w5zA1 GLY 3860 HA3 0.12 0.02 0.10 -0.51 4.01 3.74 2w5zA1 ASN 3861 H 0.12 0.48 0.22 -0.55 8.53 8.80 2w5zA1 ASN 3861 HA 0.05 0.16 0.94 -0.75 4.76 5.16 2w5zA1 ASN 3861 HB2 0.11 -0.04 0.17 -0.04 2.88 3.08 2w5zA1 ASN 3861 HB3 0.05 0.09 0.02 -0.04 2.79 2.91 2w5zA1 ASN 3861 HD21 -0.06 0.02 -0.03 -0.04 7.03 6.93 2w5zA1 ASN 3861 HD22 0.01 0.03 0.06 -0.04 7.74 7.80 2w5zA1 VAL 3862 H 0.02 0.18 0.20 -0.55 8.24 8.08 2w5zA1 VAL 3862 HA 0.03 0.16 0.72 -0.75 4.13 4.28 2w5zA1 VAL 3862 HB -0.02 -0.00 0.19 -0.04 2.12 2.24 2w5zA1 VAL 3862 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.77 2w5zA1 VAL 3862 HG23 -0.04 0.00 0.04 -0.04 0.95 0.90 2w5zA1 ILE 3863 H 0.03 0.70 0.46 -0.55 8.25 8.90 2w5zA1 ILE 3863 HA 0.01 0.19 0.86 -0.75 4.18 4.49 2w5zA1 ILE 3863 HB 0.02 -0.06 0.12 -0.04 1.89 1.93 2w5zA1 ILE 3863 HG12 0.06 0.08 -0.02 -0.04 1.49 1.56 2w5zA1 ILE 3863 HG13 0.03 0.03 -0.41 -0.04 1.21 0.83 2w5zA1 ILE 3863 HG23 0.05 0.04 -0.17 -0.04 0.93 0.80 2w5zA1 ILE 3863 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.72 2w5zA1 ARG 3864 H 0.00 0.14 0.17 -0.55 8.46 8.22 2w5zA1 ARG 3864 HA 0.00 0.29 0.78 -0.75 4.34 4.66 2w5zA1 SER 3865 H 0.00 0.67 0.14 -0.55 8.46 8.73 2w5zA1 SER 3865 HA 0.01 0.05 0.18 -0.75 4.49 3.97 2w5zA1 SER 3865 HB2 0.01 -0.08 -0.24 -0.04 3.95 3.59 2w5zA1 SER 3865 HB3 0.00 0.00 0.15 -0.04 3.93 4.05 2w5zA1 ILE 3866 H -0.00 0.10 -0.30 -0.55 8.25 7.50 2w5zA1 ILE 3866 HA -0.00 0.16 0.53 -0.75 4.18 4.11 2w5zA1 ILE 3866 HB -0.01 0.04 0.15 -0.04 1.89 2.03 2w5zA1 ILE 3866 HG12 -0.00 -0.10 -0.04 -0.04 1.49 1.31 2w5zA1 ILE 3866 HG13 -0.01 0.04 -0.26 -0.04 1.21 0.94 2w5zA1 ILE 3866 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 2w5zA1 ILE 3866 HD13 -0.01 0.02 -0.00 -0.04 0.88 0.85 2w5zA1 GLN 3867 H 0.00 0.49 -0.42 -0.55 8.47 8.00 2w5zA1 GLN 3867 HA -0.01 0.20 0.89 -0.75 4.36 4.68 2w5zA1 GLN 3867 HB2 0.00 0.10 -0.00 -0.04 2.15 2.22 2w5zA1 GLN 3867 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2w5zA1 GLN 3867 HG2 -0.01 0.05 -0.03 -0.04 2.40 2.37 2w5zA1 GLN 3867 HG3 -0.01 -0.10 -0.08 -0.04 2.39 2.16 2w5zA1 GLN 3867 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 2w5zA1 GLN 3867 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 2w5zA1 THR 3868 H 0.01 0.35 -0.19 -0.55 8.28 7.90 2w5zA1 THR 3868 HA 0.03 0.05 0.15 -0.75 4.39 3.87 2w5zA1 THR 3868 HB 0.03 0.01 -0.07 -0.04 4.32 4.24 2w5zA1 THR 3868 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2w5zA1 ASP 3869 H 0.00 0.19 -0.13 -0.55 8.40 7.91 2w5zA1 ASP 3869 HA 0.00 0.07 0.27 -0.75 4.63 4.22 2w5zA1 ASP 3869 HB2 -0.00 0.03 0.08 -0.04 2.71 2.78 2w5zA1 ASP 3869 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 2w5zA1 LYS 3870 H -0.01 0.15 -0.27 -0.55 8.42 7.73 2w5zA1 LYS 3870 HA -0.01 0.05 0.42 -0.75 4.32 4.03 2w5zA1 ARG 3871 H -0.03 0.43 -0.25 -0.55 8.46 8.05 2w5zA1 ARG 3871 HA -0.21 0.03 0.45 -0.75 4.34 3.85 2w5zA1 ARG 3871 HB2 -0.00 0.11 0.14 -0.04 1.90 2.10 2w5zA1 ARG 3871 HB3 -0.13 -0.07 -0.03 -0.04 1.80 1.53 2w5zA1 ARG 3871 HG2 -0.16 -0.03 -0.00 -0.04 1.67 1.44 2w5zA1 ARG 3871 HG3 -0.04 0.15 -0.02 -0.04 1.67 1.72 2w5zA1 ARG 3871 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.15 2w5zA1 ARG 3871 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.11 2w5zA1 GLU 3872 H 0.02 0.67 -0.04 -0.55 8.60 8.70 2w5zA1 GLU 3872 HA 0.20 -0.01 0.39 -0.75 4.29 4.11 2w5zA1 GLU 3872 HB2 0.03 0.11 0.09 -0.04 2.09 2.28 2w5zA1 GLU 3872 HB3 0.05 -0.03 0.04 -0.04 1.99 2.02 2w5zA1 GLU 3872 HG2 0.09 -0.07 -0.05 -0.04 2.34 2.27 2w5zA1 GLU 3872 HG3 0.05 0.37 -0.04 -0.04 2.34 2.68 2w5zA1 LYS 3873 H 0.01 0.41 -0.27 -0.55 8.42 8.01 2w5zA1 LYS 3873 HA 0.02 0.04 0.45 -0.75 4.32 4.07 2w5zA1 LYS 3873 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 2w5zA1 LYS 3873 HB3 0.01 -0.02 0.00 -0.04 1.79 1.75 2w5zA1 LYS 3873 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 2w5zA1 LYS 3873 HG3 0.01 0.12 0.03 -0.04 1.46 1.57 2w5zA1 LYS 3873 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.57 2w5zA1 LYS 3873 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2w5zA1 LYS 3873 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2w5zA1 LYS 3873 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.84 2w5zA1 TYR 3874 H 0.04 0.51 -0.06 -0.55 8.29 8.24 2w5zA1 TYR 3874 HA -0.06 0.03 0.47 -0.75 4.56 4.25 2w5zA1 TYR 3874 HB2 -0.13 0.00 0.12 -0.04 3.06 3.01 2w5zA1 TYR 3874 HB3 -0.33 0.08 0.19 -0.04 2.98 2.87 2w5zA1 TYR 3874 HD2 -0.25 0.00 -0.10 -0.04 7.15 6.76 2w5zA1 TYR 3874 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 2w5zA1 TYR 3875 H -0.08 0.57 -0.12 -0.55 8.29 8.12 2w5zA1 TYR 3875 HA -0.06 0.03 0.36 -0.75 4.56 4.13 2w5zA1 TYR 3875 HB2 0.04 0.05 0.10 -0.04 3.06 3.20 2w5zA1 TYR 3875 HB3 0.03 0.13 -0.09 -0.04 2.98 3.00 2w5zA1 TYR 3875 HD2 0.11 -0.01 -0.12 -0.04 7.15 7.10 2w5zA1 TYR 3875 HE2 0.11 -0.04 -0.10 -0.04 6.85 6.78 2w5zA1 ASP 3876 H 0.09 0.54 -0.12 -0.55 8.40 8.37 2w5zA1 ASP 3876 HA 0.03 -0.01 0.46 -0.75 4.63 4.36 2w5zA1 ASP 3876 HB2 0.04 0.17 0.21 -0.04 2.71 3.09 2w5zA1 ASP 3876 HB3 0.01 0.08 0.12 -0.04 2.70 2.87 2w5zA1 SER 3877 H -0.06 0.46 -0.37 -0.55 8.46 7.95 2w5zA1 SER 3877 HA -0.04 0.02 0.47 -0.75 4.49 4.19 2w5zA1 SER 3877 HB2 -0.05 -0.09 0.12 -0.04 3.95 3.88 2w5zA1 SER 3877 HB3 -0.05 0.11 0.13 -0.04 3.93 4.08 2w5zA1 LYS 3878 H -0.11 0.39 -0.44 -0.55 8.42 7.71 2w5zA1 LYS 3878 HA -0.10 0.15 0.86 -0.75 4.32 4.48 2w5zA1 LYS 3878 HB2 -0.16 0.03 0.04 -0.04 1.87 1.74 2w5zA1 LYS 3878 HB3 -0.10 -0.05 0.08 -0.04 1.79 1.67 2w5zA1 LYS 3878 HG2 -0.59 0.10 -0.13 -0.04 1.46 0.80 2w5zA1 LYS 3878 HG3 -0.64 -0.09 -0.05 -0.04 1.46 0.63 2w5zA1 LYS 3878 HD2 -0.10 -0.04 0.01 -0.04 1.69 1.52 2w5zA1 LYS 3878 HD3 -0.14 0.12 -0.04 -0.04 1.68 1.58 2w5zA1 LYS 3878 HE2 -0.20 -0.00 -0.06 -0.04 2.99 2.69 2w5zA1 LYS 3878 HE3 -0.11 -0.05 -0.03 -0.04 2.99 2.76 2w5zA1 GLY 3879 H -0.02 0.28 -0.22 -0.55 8.43 7.92 2w5zA1 GLY 3879 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2w5zA1 GLY 3879 HA3 -0.00 0.03 0.56 -0.51 4.01 4.09 2w5zA1 ILE 3880 H 0.04 0.45 -0.00 -0.55 8.25 8.18 2w5zA1 ILE 3880 HA 0.02 0.17 0.84 -0.75 4.18 4.45 2w5zA1 ILE 3880 HB 0.14 -0.07 0.02 -0.04 1.89 1.93 2w5zA1 ILE 3880 HG12 0.03 0.02 -0.06 -0.04 1.49 1.44 2w5zA1 ILE 3880 HG13 0.03 0.13 -0.64 -0.04 1.21 0.69 2w5zA1 ILE 3880 HG23 -0.15 -0.02 -0.26 -0.04 0.93 0.46 2w5zA1 ILE 3880 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 2w5zA1 GLY 3881 H 0.02 0.18 0.06 -0.55 8.43 8.14 2w5zA1 GLY 3881 HA2 -0.04 0.04 0.44 -0.51 4.01 3.94 2w5zA1 GLY 3881 HA3 0.04 0.04 0.27 -0.51 4.01 3.85 2w5zA1 CYS 3882 H -0.14 0.14 0.17 -0.55 8.50 8.13 2w5zA1 CYS 3882 HA -0.21 0.06 0.53 -0.75 4.58 4.20 2w5zA1 CYS 3882 HB2 0.09 0.07 0.04 -0.04 2.97 3.13 2w5zA1 CYS 3882 HB3 -0.04 0.01 0.12 -0.04 2.97 3.02 2w5zA1 TYR 3883 H 0.05 0.11 0.10 -0.55 8.29 8.00 2w5zA1 TYR 3883 HA 0.03 0.24 0.93 -0.75 4.56 5.00 2w5zA1 TYR 3883 HB2 -0.05 -0.05 -0.13 -0.04 3.06 2.79 2w5zA1 TYR 3883 HB3 0.06 0.01 -0.10 -0.04 2.98 2.91 2w5zA1 TYR 3883 HD2 -0.07 0.06 -0.13 -0.04 7.15 6.97 2w5zA1 TYR 3883 HE2 -0.05 0.05 -0.09 -0.04 6.85 6.71 2w5zA1 MET 3884 H 0.10 0.35 0.14 -0.55 8.47 8.50 2w5zA1 MET 3884 HA 0.24 0.22 0.95 -0.75 4.52 5.17 2w5zA1 MET 3884 HB2 0.05 0.01 -0.09 -0.04 2.15 2.08 2w5zA1 MET 3884 HB3 0.09 0.00 -0.09 -0.04 2.03 1.99 2w5zA1 MET 3884 HG2 0.15 -0.02 -0.05 -0.04 2.63 2.67 2w5zA1 MET 3884 HG3 0.12 -0.12 -0.63 -0.04 2.56 1.89 2w5zA1 MET 3884 HE3 0.22 -0.00 -0.12 -0.04 2.10 2.15 2w5zA1 PHE 3885 H 0.14 0.56 0.23 -0.55 8.34 8.72 2w5zA1 PHE 3885 HA -0.20 0.17 0.83 -0.75 4.62 4.66 2w5zA1 PHE 3885 HB2 -1.28 0.00 -0.20 -0.04 3.15 1.64 2w5zA1 PHE 3885 HB3 -0.51 -0.06 0.03 -0.04 3.06 2.47 2w5zA1 PHE 3885 HD2 -0.65 0.04 -0.16 -0.04 7.28 6.48 2w5zA1 PHE 3885 HE2 -0.20 0.03 -0.08 -0.04 7.38 7.09 2w5zA1 PHE 3885 HZ -0.34 -0.00 -0.09 -0.04 7.32 6.85 2w5zA1 ARG 3886 H 0.14 0.21 0.09 -0.55 8.46 8.35 2w5zA1 ARG 3886 HA 0.07 -0.05 0.59 -0.75 4.34 4.20 2w5zA1 ARG 3886 HB2 0.03 -0.02 0.05 -0.04 1.90 1.92 2w5zA1 ARG 3886 HB3 0.08 0.04 0.09 -0.04 1.80 1.96 2w5zA1 ARG 3886 HG2 0.04 -0.03 -0.29 -0.04 1.67 1.35 2w5zA1 ARG 3886 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 2w5zA1 ARG 3886 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 2w5zA1 ARG 3886 HD3 0.01 -0.03 -0.15 -0.04 3.22 3.01 2w5zA1 ILE 3887 H 0.02 0.32 0.41 -0.55 8.25 8.45 2w5zA1 ILE 3887 HA -0.05 0.12 0.61 -0.75 4.18 4.10 2w5zA1 ILE 3887 HB -0.01 -0.02 -0.08 -0.04 1.89 1.73 2w5zA1 ILE 3887 HG12 -0.08 0.03 -0.15 -0.04 1.49 1.26 2w5zA1 ILE 3887 HG13 -0.03 -0.03 -0.16 -0.04 1.21 0.95 2w5zA1 ILE 3887 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.59 2w5zA1 ILE 3887 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.58 2w5zA1 ASP 3888 H 0.00 0.31 0.24 -0.55 8.40 8.40 2w5zA1 ASP 3888 HA 0.01 0.24 0.41 -0.75 4.63 4.54 2w5zA1 ASP 3888 HB2 -0.00 -0.12 0.24 -0.04 2.71 2.78 2w5zA1 ASP 3888 HB3 -0.01 0.18 0.05 -0.04 2.70 2.88 2w5zA1 ASP 3889 H 0.00 0.19 0.15 -0.55 8.40 8.20 2w5zA1 ASP 3889 HA 0.00 0.16 0.37 -0.75 4.63 4.41 2w5zA1 ASP 3889 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.78 2w5zA1 ASP 3889 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 2w5zA1 SER 3890 H -0.00 -0.03 -0.25 -0.55 8.46 7.64 2w5zA1 SER 3890 HA -0.00 0.23 1.00 -0.75 4.49 4.96 2w5zA1 SER 3890 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 2w5zA1 SER 3890 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.89 2w5zA1 GLU 3891 H 0.00 0.12 -0.06 -0.55 8.60 8.12 2w5zA1 GLU 3891 HA 0.00 0.29 1.01 -0.75 4.29 4.83 2w5zA1 GLU 3891 HB2 -0.01 -0.11 -0.02 -0.04 2.09 1.91 2w5zA1 GLU 3891 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 2w5zA1 GLU 3891 HG2 -0.01 0.09 -0.07 -0.04 2.34 2.32 2w5zA1 GLU 3891 HG3 -0.01 -0.01 -0.31 -0.04 2.34 1.97 2w5zA1 VAL 3892 H 0.02 0.71 0.33 -0.55 8.24 8.75 2w5zA1 VAL 3892 HA 0.04 -0.02 0.95 -0.75 4.13 4.34 2w5zA1 VAL 3892 HB 0.04 0.01 -0.16 -0.04 2.12 1.97 2w5zA1 VAL 3892 HG13 0.07 0.01 -0.38 -0.04 0.97 0.63 2w5zA1 VAL 3892 HG23 0.03 -0.02 -0.33 -0.04 0.95 0.59 2w5zA1 VAL 3893 H 0.07 0.81 0.28 -0.55 8.24 8.85 2w5zA1 VAL 3893 HA 0.09 0.15 0.80 -0.75 4.13 4.41 2w5zA1 VAL 3893 HB 0.13 0.03 0.11 -0.04 2.12 2.34 2w5zA1 VAL 3893 HG13 0.28 0.03 -0.53 -0.04 0.97 0.71 2w5zA1 VAL 3893 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.80 2w5zA1 ASP 3894 H 0.12 0.81 0.15 -0.55 8.40 8.93 2w5zA1 ASP 3894 HA 0.18 0.18 0.97 -0.75 4.63 5.20 2w5zA1 ASP 3894 HB2 0.13 0.00 0.01 -0.04 2.71 2.81 2w5zA1 ASP 3894 HB3 0.13 0.05 0.25 -0.04 2.70 3.09 2w5zA1 ALA 3895 H 0.23 0.64 0.26 -0.55 8.40 8.98 2w5zA1 ALA 3895 HA 0.05 0.08 0.62 -0.75 4.34 4.34 2w5zA1 ALA 3895 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2w5zA1 THR 3896 H 0.06 0.06 -0.25 -0.55 8.28 7.60 2w5zA1 THR 3896 HA -0.01 0.16 0.36 -0.75 4.39 4.15 2w5zA1 THR 3896 HB -0.29 -0.06 0.06 -0.04 4.32 3.98 2w5zA1 THR 3896 HG23 -0.83 0.13 -0.13 -0.04 1.22 0.35 2w5zA1 MET 3897 H -0.02 -0.00 -0.08 -0.55 8.47 7.82 2w5zA1 MET 3897 HA -0.16 0.23 0.61 -0.75 4.52 4.45 2w5zA1 MET 3897 HB2 -0.10 -0.04 0.02 -0.04 2.15 1.99 2w5zA1 MET 3897 HB3 -0.33 0.05 0.02 -0.04 2.03 1.73 2w5zA1 MET 3897 HG2 0.13 -0.11 -0.05 -0.04 2.63 2.56 2w5zA1 MET 3897 HG3 0.15 0.02 -0.03 -0.04 2.56 2.66 2w5zA1 MET 3897 HE3 0.04 0.01 -0.01 -0.04 2.10 2.09 2w5zA1 HIS 3898 H 0.01 -0.02 -0.17 -0.55 8.41 7.68 2w5zA1 HIS 3898 HA -0.00 0.29 0.82 -0.75 4.63 4.98 2w5zA1 HIS 3898 HB2 0.03 -0.09 0.08 -0.04 3.26 3.23 2w5zA1 HIS 3898 HB3 0.01 0.02 0.13 -0.04 3.20 3.32 2w5zA1 HIS 3898 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 2w5zA1 HIS 3898 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 2w5zA1 GLY 3899 H -0.06 0.24 -0.29 -0.55 8.43 7.78 2w5zA1 GLY 3899 HA2 -0.07 0.17 0.47 -0.51 4.01 4.07 2w5zA1 GLY 3899 HA3 -0.16 0.20 0.37 -0.51 4.01 3.91 2w5zA1 ASN 3900 H -0.24 0.09 0.12 -0.55 8.53 7.96 2w5zA1 ASN 3900 HA -0.05 0.28 0.67 -0.75 4.76 4.91 2w5zA1 ASN 3900 HB2 -0.04 -0.07 0.22 -0.04 2.88 2.96 2w5zA1 ASN 3900 HB3 -0.05 0.13 -0.06 -0.04 2.79 2.77 2w5zA1 ASN 3900 HD21 -0.04 0.57 0.19 -0.04 7.03 7.71 2w5zA1 ASN 3900 HD22 -0.04 0.02 0.06 -0.04 7.74 7.74 2w5zA1 ALA 3901 H -0.01 0.21 0.12 -0.55 8.40 8.17 2w5zA1 ALA 3901 HA 0.26 0.16 0.28 -0.75 4.34 4.29 2w5zA1 ALA 3901 HB3 0.07 0.04 -0.01 -0.04 1.41 1.47 2w5zA1 ALA 3902 H -0.09 0.06 -0.31 -0.55 8.40 7.51 2w5zA1 ALA 3902 HA 0.03 0.08 0.30 -0.75 4.34 4.00 2w5zA1 ALA 3902 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.29 2w5zA1 ARG 3903 H -0.38 0.28 -0.45 -0.55 8.46 7.35 2w5zA1 ARG 3903 HA -0.10 0.03 0.26 -0.75 4.34 3.78 2w5zA1 ARG 3903 HB2 -1.27 0.08 -0.04 -0.04 1.90 0.63 2w5zA1 ARG 3903 HB3 -1.34 0.01 -0.01 -0.04 1.80 0.41 2w5zA1 ARG 3903 HG2 -0.42 -0.07 -0.06 -0.04 1.67 1.07 2w5zA1 ARG 3903 HG3 -0.57 -0.11 0.03 -0.04 1.67 0.97 2w5zA1 ARG 3903 HD2 -1.13 -0.02 -0.08 -0.04 3.22 1.95 2w5zA1 ARG 3903 HD3 -0.37 0.17 -0.00 -0.04 3.22 2.98 2w5zA1 PHE 3904 H -0.05 0.41 -0.64 -0.55 8.34 7.50 2w5zA1 PHE 3904 HA 0.09 0.21 0.57 -0.75 4.62 4.73 2w5zA1 PHE 3904 HB2 0.01 0.05 -0.15 -0.04 3.15 3.02 2w5zA1 PHE 3904 HB3 0.06 0.02 -0.21 -0.04 3.06 2.89 2w5zA1 PHE 3904 HD2 -0.00 0.05 -0.08 -0.04 7.28 7.21 2w5zA1 PHE 3904 HE2 -0.06 -0.02 -0.13 -0.04 7.38 7.14 2w5zA1 PHE 3904 HZ -0.12 0.01 -0.10 -0.04 7.32 7.07 2w5zA1 ILE 3905 H 0.07 0.36 -0.29 -0.55 8.25 7.84 2w5zA1 ILE 3905 HA -0.03 0.01 0.64 -0.75 4.18 4.04 2w5zA1 ILE 3905 HB -0.20 0.03 0.07 -0.04 1.89 1.75 2w5zA1 ILE 3905 HG12 -0.07 -0.01 -0.06 -0.04 1.49 1.31 2w5zA1 ILE 3905 HG13 0.02 0.07 0.06 -0.04 1.21 1.32 2w5zA1 ILE 3905 HG23 -0.65 0.05 -0.22 -0.04 0.93 0.06 2w5zA1 ILE 3905 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.67 2w5zA1 ASN 3906 H -0.02 0.14 0.32 -0.55 8.53 8.43 2w5zA1 ASN 3906 HA 0.15 0.14 0.62 -0.75 4.76 4.92 2w5zA1 ASN 3906 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 2w5zA1 ASN 3906 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 2w5zA1 ASN 3906 HD21 0.19 0.40 -0.08 -0.04 7.03 7.50 2w5zA1 ASN 3906 HD22 0.08 -0.15 0.02 -0.04 7.74 7.65 2w5zA1 HIS 3907 H -0.28 0.09 0.18 -0.55 8.41 7.85 2w5zA1 HIS 3907 HA -0.30 0.47 0.86 -0.75 4.63 4.91 2w5zA1 HIS 3907 HB2 -2.49 0.04 0.17 -0.04 3.26 0.94 2w5zA1 HIS 3907 HB3 -0.79 -0.02 0.15 -0.04 3.20 2.49 2w5zA1 HIS 3907 HD2 -0.21 -0.10 -0.30 -0.04 6.97 6.32 2w5zA1 HIS 3907 HE1 -0.08 0.02 0.01 -0.04 7.75 7.66 2w5zA1 SER 3908 H -0.78 0.44 0.07 -0.55 8.46 7.65 2w5zA1 SER 3908 HA -0.29 0.02 0.45 -0.75 4.49 3.92 2w5zA1 SER 3908 HB2 -0.15 0.18 -0.09 -0.04 3.95 3.85 2w5zA1 SER 3908 HB3 -0.17 -0.02 -0.24 -0.04 3.93 3.45 2w5zA1 CYS 3909 H -0.12 0.08 0.05 -0.55 8.50 7.96 2w5zA1 CYS 3909 HA -0.06 0.14 0.48 -0.75 4.58 4.38 2w5zA1 CYS 3909 HB2 -0.01 -0.07 -0.06 -0.04 2.97 2.78 2w5zA1 CYS 3909 HB3 0.02 0.21 0.03 -0.04 2.97 3.19 2w5zA1 GLU 3910 H -0.09 -0.04 -0.46 -0.55 8.60 7.47 2w5zA1 GLU 3910 HA -0.02 0.26 0.71 -0.75 4.29 4.49 2w5zA1 GLU 3910 HB2 -0.03 -0.10 0.07 -0.04 2.09 1.99 2w5zA1 GLU 3910 HB3 -0.01 0.10 0.08 -0.04 1.99 2.11 2w5zA1 GLU 3910 HG2 -0.01 0.16 -0.02 -0.04 2.34 2.43 2w5zA1 GLU 3910 HG3 -0.02 -0.10 -0.40 -0.04 2.34 1.78 2w5zA1 PRO 3911 HA -0.03 -0.00 0.13 -0.51 4.44 4.03 2w5zA1 PRO 3911 HB2 0.09 0.12 0.00 -0.04 2.28 2.45 2w5zA1 PRO 3911 HB3 0.05 -0.10 -0.08 -0.04 2.02 1.85 2w5zA1 PRO 3911 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 2w5zA1 PRO 3911 HG3 -0.05 0.19 -0.04 -0.04 2.03 2.09 2w5zA1 PRO 3911 HD2 0.01 0.12 0.03 -0.04 3.68 3.80 2w5zA1 PRO 3911 HD3 -0.03 0.24 -0.40 -0.04 3.65 3.42 2w5zA1 ASN 3912 H 0.01 0.16 0.26 -0.55 8.53 8.42 2w5zA1 ASN 3912 HA 0.06 0.23 0.82 -0.75 4.76 5.12 2w5zA1 ASN 3912 HB2 0.03 -0.05 0.17 -0.04 2.88 2.99 2w5zA1 ASN 3912 HB3 0.02 0.08 0.06 -0.04 2.79 2.91 2w5zA1 ASN 3912 HD21 -0.05 0.40 0.08 -0.04 7.03 7.42 2w5zA1 ASN 3912 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 2w5zA1 CYS 3913 H 0.11 0.28 0.31 -0.55 8.50 8.65 2w5zA1 CYS 3913 HA 0.12 0.18 1.15 -0.75 4.58 5.28 2w5zA1 CYS 3913 HB2 0.10 0.14 -0.02 -0.04 2.97 3.15 2w5zA1 CYS 3913 HB3 0.17 0.03 0.01 -0.04 2.97 3.14 2w5zA1 TYR 3914 H -0.05 0.57 0.31 -0.55 8.29 8.58 2w5zA1 TYR 3914 HA 0.16 0.13 0.61 -0.75 4.56 4.71 2w5zA1 TYR 3914 HB2 0.07 -0.01 0.19 -0.04 3.06 3.27 2w5zA1 TYR 3914 HB3 0.08 0.04 -0.02 -0.04 2.98 3.05 2w5zA1 TYR 3914 HD2 0.06 0.03 -0.25 -0.04 7.15 6.95 2w5zA1 TYR 3914 HE2 -0.14 0.05 -0.24 -0.04 6.85 6.47 2w5zA1 SER 3915 H 0.25 0.23 0.21 -0.55 8.46 8.60 2w5zA1 SER 3915 HA 0.15 0.31 1.21 -0.75 4.49 5.41 2w5zA1 SER 3915 HB2 -0.07 -0.01 -0.02 -0.04 3.95 3.81 2w5zA1 SER 3915 HB3 0.05 -0.03 -0.20 -0.04 3.93 3.72 2w5zA1 ARG 3916 H 0.14 0.55 0.38 -0.55 8.46 8.98 2w5zA1 ARG 3916 HA 0.08 0.14 0.81 -0.75 4.34 4.61 2w5zA1 ARG 3916 HB2 0.40 -0.01 -0.04 -0.04 1.90 2.21 2w5zA1 ARG 3916 HB3 0.11 0.05 -0.04 -0.04 1.80 1.88 2w5zA1 ARG 3916 HG2 0.22 0.04 -0.55 -0.04 1.67 1.33 2w5zA1 ARG 3916 HG3 -0.10 -0.01 -0.14 -0.04 1.67 1.38 2w5zA1 ARG 3916 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 2w5zA1 ARG 3916 HD3 0.05 -0.02 0.18 -0.04 3.22 3.39 2w5zA1 VAL 3917 H 0.02 0.19 0.20 -0.55 8.24 8.09 2w5zA1 VAL 3917 HA -0.02 0.30 1.11 -0.75 4.13 4.76 2w5zA1 VAL 3917 HB -0.02 -0.01 0.15 -0.04 2.12 2.20 2w5zA1 VAL 3917 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.68 2w5zA1 VAL 3917 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.84 2w5zA1 ILE 3918 H 0.01 0.72 0.35 -0.55 8.25 8.78 2w5zA1 ILE 3918 HA 0.00 0.18 0.86 -0.75 4.18 4.46 2w5zA1 ILE 3918 HB -0.00 -0.01 -0.03 -0.04 1.89 1.81 2w5zA1 ILE 3918 HG12 0.02 0.07 -0.04 -0.04 1.49 1.49 2w5zA1 ILE 3918 HG13 -0.12 -0.03 -0.21 -0.04 1.21 0.81 2w5zA1 ILE 3918 HG23 0.11 0.01 -0.27 -0.04 0.93 0.74 2w5zA1 ILE 3918 HD13 -0.02 -0.00 -0.16 -0.04 0.88 0.65 2w5zA1 ASN 3919 H -0.03 0.19 0.11 -0.55 8.53 8.25 2w5zA1 ASN 3919 HA -0.07 0.34 0.83 -0.75 4.76 5.11 2w5zA1 ASN 3919 HB2 -0.04 0.01 -0.07 -0.04 2.88 2.74 2w5zA1 ASN 3919 HB3 -0.03 0.00 0.10 -0.04 2.79 2.83 2w5zA1 ASN 3919 HD21 -0.04 0.03 -0.25 -0.04 7.03 6.72 2w5zA1 ASN 3919 HD22 -0.04 0.02 -0.19 -0.04 7.74 7.48 2w5zA1 ILE 3920 H -0.04 0.81 0.20 -0.55 8.25 8.67 2w5zA1 ILE 3920 HA -0.04 0.13 0.92 -0.75 4.18 4.43 2w5zA1 ILE 3920 HB -0.16 0.07 0.06 -0.04 1.89 1.82 2w5zA1 ILE 3920 HG12 -0.23 0.01 -0.10 -0.04 1.49 1.13 2w5zA1 ILE 3920 HG13 -0.08 0.00 -0.03 -0.04 1.21 1.06 2w5zA1 ILE 3920 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 2w5zA1 ILE 3920 HD13 -0.29 -0.03 -0.52 -0.04 0.88 -0.00 2w5zA1 ASP 3921 H -0.01 0.18 0.08 -0.55 8.40 8.10 2w5zA1 ASP 3921 HA -0.00 0.04 0.31 -0.75 4.63 4.23 2w5zA1 ASP 3921 HB2 0.02 0.25 -0.00 -0.04 2.71 2.94 2w5zA1 ASP 3921 HB3 0.01 0.03 0.21 -0.04 2.70 2.90 2w5zA1 GLY 3922 H -0.02 0.03 -0.24 -0.55 8.43 7.65 2w5zA1 GLY 3922 HA2 -0.03 -0.02 0.19 -0.51 4.01 3.64 2w5zA1 GLY 3922 HA3 -0.02 0.12 0.42 -0.51 4.01 4.02 2w5zA1 GLN 3923 H -0.05 0.17 -0.60 -0.55 8.47 7.43 2w5zA1 GLN 3923 HA -0.12 0.15 0.95 -0.75 4.36 4.59 2w5zA1 GLN 3923 HB2 -0.03 0.21 0.05 -0.04 2.15 2.34 2w5zA1 GLN 3923 HB3 -0.32 0.03 -0.07 -0.04 2.02 1.62 2w5zA1 GLN 3923 HG2 -0.07 0.02 0.01 -0.04 2.40 2.33 2w5zA1 GLN 3923 HG3 -0.02 0.08 -0.15 -0.04 2.39 2.26 2w5zA1 GLN 3923 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 2w5zA1 GLN 3923 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2w5zA1 LYS 3924 H -0.19 0.14 0.10 -0.55 8.42 7.92 2w5zA1 LYS 3924 HA -0.16 0.16 0.62 -0.75 4.32 4.19 2w5zA1 LYS 3924 HB2 -0.12 -0.03 0.04 -0.04 1.87 1.72 2w5zA1 LYS 3924 HB3 -0.09 0.02 -0.06 -0.04 1.79 1.62 2w5zA1 LYS 3924 HG2 -0.07 0.01 -0.15 -0.04 1.46 1.21 2w5zA1 LYS 3924 HG3 -0.08 -0.00 -0.07 -0.04 1.46 1.27 2w5zA1 LYS 3924 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.50 2w5zA1 LYS 3924 HD3 -0.05 0.00 -0.11 -0.04 1.68 1.49 2w5zA1 LYS 3924 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.80 2w5zA1 LYS 3924 HE3 -0.04 0.02 -0.10 -0.04 2.99 2.83 2w5zA1 HIS 3925 H -0.07 0.61 0.38 -0.55 8.41 8.79 2w5zA1 HIS 3925 HA -0.03 0.14 0.75 -0.75 4.63 4.74 2w5zA1 HIS 3925 HB2 -0.25 -0.02 0.02 -0.04 3.26 2.97 2w5zA1 HIS 3925 HB3 -0.01 -0.01 -0.07 -0.04 3.20 3.07 2w5zA1 HIS 3925 HD2 -0.44 -0.05 -0.11 -0.04 6.97 6.34 2w5zA1 HIS 3925 HE1 0.06 -0.01 -0.04 -0.04 7.75 7.72 2w5zA1 ILE 3926 H 0.08 0.23 0.10 -0.55 8.25 8.11 2w5zA1 ILE 3926 HA -0.06 0.31 1.06 -0.75 4.18 4.73 2w5zA1 ILE 3926 HB -0.07 0.05 0.16 -0.04 1.89 1.98 2w5zA1 ILE 3926 HG12 -0.25 0.06 -0.10 -0.04 1.49 1.15 2w5zA1 ILE 3926 HG13 -0.12 -0.10 -0.17 -0.04 1.21 0.78 2w5zA1 ILE 3926 HG23 -0.58 -0.00 -0.18 -0.04 0.93 0.13 2w5zA1 ILE 3926 HD13 -0.55 0.01 -0.20 -0.04 0.88 0.10 2w5zA1 VAL 3927 H 0.04 0.75 0.35 -0.55 8.24 8.83 2w5zA1 VAL 3927 HA -0.00 0.11 1.05 -0.75 4.13 4.53 2w5zA1 VAL 3927 HB 0.07 0.02 -0.01 -0.04 2.12 2.15 2w5zA1 VAL 3927 HG13 -0.51 0.01 -0.23 -0.04 0.97 0.21 2w5zA1 VAL 3927 HG23 0.15 -0.01 -0.29 -0.04 0.95 0.75 2w5zA1 ILE 3928 H -0.11 0.55 0.32 -0.55 8.25 8.47 2w5zA1 ILE 3928 HA 0.04 0.27 0.97 -0.75 4.18 4.70 2w5zA1 ILE 3928 HB -0.02 -0.15 0.14 -0.04 1.89 1.82 2w5zA1 ILE 3928 HG12 0.10 0.06 0.01 -0.04 1.49 1.62 2w5zA1 ILE 3928 HG13 0.19 -0.02 -0.11 -0.04 1.21 1.23 2w5zA1 ILE 3928 HG23 0.15 0.02 -0.11 -0.04 0.93 0.95 2w5zA1 ILE 3928 HD13 0.39 0.00 -0.23 -0.04 0.88 1.00 2w5zA1 PHE 3929 H -0.10 0.77 0.39 -0.55 8.34 8.85 2w5zA1 PHE 3929 HA -0.15 0.22 0.98 -0.75 4.62 4.91 2w5zA1 PHE 3929 HB2 -1.42 -0.06 -0.11 -0.04 3.15 1.51 2w5zA1 PHE 3929 HB3 -0.34 0.10 -0.17 -0.04 3.06 2.62 2w5zA1 PHE 3929 HD2 -0.15 0.16 -0.29 -0.04 7.28 6.95 2w5zA1 PHE 3929 HE2 0.01 0.00 -0.13 -0.04 7.38 7.23 2w5zA1 PHE 3929 HZ 0.04 -0.06 -0.14 -0.04 7.32 7.12 2w5zA1 ALA 3930 H 0.05 0.51 0.15 -0.55 8.40 8.57 2w5zA1 ALA 3930 HA 0.04 0.17 0.87 -0.75 4.34 4.66 2w5zA1 ALA 3930 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2w5zA1 MET 3931 H 0.14 0.88 0.34 -0.55 8.47 9.29 2w5zA1 MET 3931 HA 0.31 0.06 0.47 -0.75 4.52 4.60 2w5zA1 MET 3931 HB2 0.12 0.06 -0.07 -0.04 2.15 2.22 2w5zA1 MET 3931 HB3 0.10 -0.01 -0.03 -0.04 2.03 2.05 2w5zA1 MET 3931 HG2 0.25 -0.02 -0.16 -0.04 2.63 2.67 2w5zA1 MET 3931 HG3 0.41 -0.09 -0.44 -0.04 2.56 2.40 2w5zA1 MET 3931 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.03 2w5zA1 ARG 3932 H 0.07 0.28 -0.09 -0.55 8.46 8.16 2w5zA1 ARG 3932 HA 0.04 0.08 0.60 -0.75 4.34 4.31 2w5zA1 ARG 3932 HB2 0.04 -0.05 0.13 -0.04 1.90 1.98 2w5zA1 ARG 3932 HB3 0.04 0.10 -0.17 -0.04 1.80 1.73 2w5zA1 ARG 3932 HG2 0.05 -0.06 -0.08 -0.04 1.67 1.53 2w5zA1 ARG 3932 HG3 0.02 0.07 -0.32 -0.04 1.67 1.40 2w5zA1 ARG 3932 HD2 0.06 0.06 -0.00 -0.04 3.22 3.29 2w5zA1 ARG 3932 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2w5zA1 LYS 3933 H -0.00 0.10 0.14 -0.55 8.42 8.10 2w5zA1 LYS 3933 HA -0.12 0.20 0.56 -0.75 4.32 4.20 2w5zA1 LYS 3933 HB2 -0.06 -0.06 0.17 -0.04 1.87 1.88 2w5zA1 LYS 3933 HB3 -0.09 -0.01 0.10 -0.04 1.79 1.75 2w5zA1 LYS 3933 HG2 -0.99 -0.04 -0.15 -0.04 1.46 0.24 2w5zA1 LYS 3933 HG3 -0.34 0.22 0.05 -0.04 1.46 1.35 2w5zA1 LYS 3933 HD2 -0.07 -0.00 -0.04 -0.04 1.69 1.54 2w5zA1 LYS 3933 HD3 -0.08 -0.04 -0.00 -0.04 1.68 1.52 2w5zA1 LYS 3933 HE2 0.00 -0.04 0.05 -0.04 2.99 2.97 2w5zA1 LYS 3933 HE3 0.07 0.01 0.03 -0.04 2.99 3.05 2w5zA1 ILE 3934 H -0.21 0.63 0.34 -0.55 8.25 8.46 2w5zA1 ILE 3934 HA -0.06 0.15 0.87 -0.75 4.18 4.39 2w5zA1 ILE 3934 HB -0.06 -0.06 0.09 -0.04 1.89 1.81 2w5zA1 ILE 3934 HG12 -0.01 0.03 -0.18 -0.04 1.49 1.29 2w5zA1 ILE 3934 HG13 -0.04 0.24 -0.20 -0.04 1.21 1.17 2w5zA1 ILE 3934 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 2w5zA1 ILE 3934 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 2w5zA1 TYR 3935 H 0.14 0.19 0.10 -0.55 8.29 8.17 2w5zA1 TYR 3935 HA 0.01 0.07 0.77 -0.75 4.56 4.66 2w5zA1 TYR 3935 HB2 0.01 0.04 0.03 -0.04 3.06 3.10 2w5zA1 TYR 3935 HB3 0.01 0.05 0.03 -0.04 2.98 3.03 2w5zA1 TYR 3935 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 2w5zA1 TYR 3935 HE2 0.01 0.02 -0.07 -0.04 6.85 6.78 2w5zA1 ARG 3936 H 0.13 0.04 0.05 -0.55 8.46 8.12 2w5zA1 ARG 3936 HA 0.06 0.08 0.07 -0.75 4.34 3.79 2w5zA1 ARG 3936 HB2 0.06 -0.12 0.04 -0.04 1.90 1.83 2w5zA1 ARG 3936 HB3 0.05 -0.00 0.01 -0.04 1.80 1.82 2w5zA1 ARG 3936 HG2 0.01 0.09 -0.02 -0.04 1.67 1.71 2w5zA1 ARG 3936 HG3 0.03 0.24 -0.29 -0.04 1.67 1.60 2w5zA1 ARG 3936 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2w5zA1 ARG 3936 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.08 2w5zA1 GLY 3937 H 0.06 0.79 0.28 -0.55 8.43 9.02 2w5zA1 GLY 3937 HA2 0.02 -0.00 0.36 -0.51 4.01 3.88 2w5zA1 GLY 3937 HA3 0.04 0.10 0.60 -0.51 4.01 4.24 2w5zA1 GLU 3938 H 0.10 0.55 -0.24 -0.55 8.60 8.46 2w5zA1 GLU 3938 HA 0.07 0.04 0.48 -0.75 4.29 4.13 2w5zA1 GLU 3938 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 2w5zA1 GLU 3938 HB3 0.01 0.06 -0.00 -0.04 1.99 2.02 2w5zA1 GLU 3938 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 2w5zA1 GLU 3938 HG3 0.13 0.09 0.02 -0.04 2.34 2.55 2w5zA1 GLU 3939 H -0.11 0.11 0.19 -0.55 8.60 8.25 2w5zA1 GLU 3939 HA -0.84 0.16 0.88 -0.75 4.29 3.73 2w5zA1 GLU 3939 HB2 -0.77 0.03 0.09 -0.04 2.09 1.39 2w5zA1 GLU 3939 HB3 -0.26 -0.05 0.11 -0.04 1.99 1.75 2w5zA1 GLU 3939 HG2 -0.28 -0.03 -0.33 -0.04 2.34 1.67 2w5zA1 GLU 3939 HG3 -0.66 0.22 0.09 -0.04 2.34 1.94 2w5zA1 LEU 3940 H -0.28 0.54 0.29 -0.55 8.37 8.38 2w5zA1 LEU 3940 HA -0.10 0.04 0.72 -0.75 4.35 4.27 2w5zA1 LEU 3940 HB2 -0.10 0.04 0.02 -0.04 1.64 1.56 2w5zA1 LEU 3940 HB3 -0.08 -0.02 -0.11 -0.04 1.64 1.38 2w5zA1 LEU 3940 HG -0.05 0.01 -0.16 -0.04 1.64 1.40 2w5zA1 LEU 3940 HD13 -0.04 0.01 -0.27 -0.04 0.93 0.59 2w5zA1 LEU 3940 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.64 2w5zA1 THR 3941 H -0.08 0.10 0.21 -0.55 8.28 7.96 2w5zA1 THR 3941 HA -0.17 0.31 0.88 -0.75 4.39 4.65 2w5zA1 THR 3941 HB -0.13 0.03 -0.18 -0.04 4.32 4.01 2w5zA1 THR 3941 HG23 -0.12 0.01 -0.36 -0.04 1.22 0.70 2w5zA1 TYR 3942 H -0.08 0.52 0.18 -0.55 8.29 8.36 2w5zA1 TYR 3942 HA 0.02 0.09 0.31 -0.75 4.56 4.23 2w5zA1 TYR 3942 HB2 0.14 -0.01 0.10 -0.04 3.06 3.24 2w5zA1 TYR 3942 HB3 0.11 0.10 0.02 -0.04 2.98 3.17 2w5zA1 TYR 3942 HD2 0.23 -0.05 -0.33 -0.04 7.15 6.97 2w5zA1 TYR 3942 HE2 0.14 -0.00 -0.17 -0.04 6.85 6.77 2w5zA1 ASP 3943 H 0.19 0.24 0.16 -0.55 8.40 8.44 2w5zA1 ASP 3943 HA -0.10 0.01 0.68 -0.75 4.63 4.46 2w5zA1 ASP 3943 HB2 0.02 0.09 0.15 -0.04 2.71 2.93 2w5zA1 ASP 3943 HB3 0.09 0.03 0.21 -0.04 2.70 2.99 2w5zA1 TYR 3944 H 0.91 0.10 0.23 -0.55 8.29 8.99 2w5zA1 TYR 3944 HA -0.09 0.11 0.34 -0.75 4.56 4.16 2w5zA1 TYR 3944 HB2 -0.66 -0.07 0.13 -0.04 3.06 2.42 2w5zA1 TYR 3944 HB3 -0.88 0.04 0.00 -0.04 2.98 2.10 2w5zA1 TYR 3944 HD2 -0.26 -0.03 -0.10 -0.04 7.15 6.72 2w5zA1 TYR 3944 HE2 0.14 0.06 -0.16 -0.04 6.85 6.85 2w5zA1 LYS 3945 H 0.15 -0.06 -0.25 -0.55 8.42 7.71 2w5zA1 LYS 3945 HA 0.07 0.01 0.27 -0.75 4.32 3.92 2w5zA1 LYS 3945 HB2 0.07 -0.00 0.11 -0.04 1.87 2.00 2w5zA1 LYS 3945 HB3 0.08 -0.05 -0.02 -0.04 1.79 1.76 2w5zA1 LYS 3945 HG2 0.06 0.10 -0.79 -0.04 1.46 0.79 2w5zA1 LYS 3945 HG3 0.06 0.02 0.06 -0.04 1.46 1.56 2w5zA1 LYS 3945 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 2w5zA1 LYS 3945 HD3 0.05 -0.04 0.00 -0.04 1.68 1.64 2w5zA1 LYS 3945 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 2w5zA1 LYS 3945 HE3 0.07 0.14 -0.03 -0.04 2.99 3.13 2w5zA1 PHE 3946 H -0.04 0.05 -0.10 -0.55 8.34 7.70 2w5zA1 PHE 3946 HA 0.01 0.10 0.48 -0.75 4.62 4.46 2w5zA1 PHE 3946 HB2 -0.01 0.32 0.17 -0.04 3.15 3.59 2w5zA1 PHE 3946 HB3 -0.01 0.06 -0.06 -0.04 3.06 3.02 2w5zA1 PHE 3946 HD2 -0.01 0.03 -0.13 -0.04 7.28 7.13 2w5zA1 PHE 3946 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 2w5zA1 PHE 3946 HZ 0.07 0.00 -0.00 -0.04 7.32 7.35 2w5zA1 PRO 3947 HA 0.06 0.01 0.50 -0.51 4.44 4.50 2w5zA1 PRO 3947 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 2w5zA1 PRO 3947 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2w5zA1 PRO 3947 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2w5zA1 PRO 3947 HG3 0.03 0.05 0.10 -0.04 2.03 2.18 2w5zA1 PRO 3947 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2w5zA1 PRO 3947 HD3 0.13 0.26 0.26 -0.04 3.65 4.25 2w5zA1 ILE 3948 H 0.04 0.07 0.15 -0.55 8.25 7.96 2w5zA1 ILE 3948 HA 0.05 0.06 0.35 -0.75 4.18 3.88 2w5zA1 ILE 3948 HB 0.02 -0.09 0.21 -0.04 1.89 2.00 2w5zA1 ILE 3948 HG12 0.06 -0.02 0.04 -0.04 1.49 1.53 2w5zA1 ILE 3948 HG13 0.05 -0.02 0.12 -0.04 1.21 1.32 2w5zA1 ILE 3948 HG23 0.02 0.03 -0.04 -0.04 0.93 0.89 2w5zA1 ILE 3948 HD13 0.04 -0.01 0.04 -0.04 0.88 0.91 2w5zA1 GLU 3949 H 0.01 0.16 0.25 -0.55 8.60 8.46 2w5zA1 GLU 3949 HA -0.03 0.03 0.52 -0.75 4.29 4.05 2w5zA1 GLU 3949 HB2 -0.04 -0.01 -0.05 -0.04 2.09 1.95 2w5zA1 GLU 3949 HB3 -0.05 -0.14 0.05 -0.04 1.99 1.81 2w5zA1 GLU 3949 HG2 -0.04 0.16 0.05 -0.04 2.34 2.47 2w5zA1 GLU 3949 HG3 -0.06 0.01 0.03 -0.04 2.34 2.27 2w5zA1 ASP 3950 H -0.05 0.12 0.02 -0.55 8.40 7.94 2w5zA1 ASP 3950 HA -0.08 0.08 0.68 -0.75 4.63 4.55 2w5zA1 ASP 3950 HB2 -0.03 -0.05 -0.06 -0.04 2.71 2.53 2w5zA1 ASP 3950 HB3 -0.04 -0.03 -0.03 -0.04 2.70 2.57 2w5zA1 ALA 3951 H -0.13 0.11 0.02 -0.55 8.40 7.86 2w5zA1 ALA 3951 HA -0.05 0.00 0.20 -0.75 4.34 3.73 2w5zA1 ALA 3951 HB3 -0.05 -0.01 0.15 -0.04 1.41 1.47 2w5zA1 SER 3952 H -0.08 0.08 0.11 -0.55 8.46 8.02 2w5zA1 SER 3952 HA -0.06 0.11 0.33 -0.75 4.49 4.11 2w5zA1 SER 3952 HB2 -0.03 0.09 0.08 -0.04 3.95 4.04 2w5zA1 SER 3952 HB3 -0.04 0.06 0.08 -0.04 3.93 3.98 2w5zA1 ASN 3953 H -0.04 0.19 0.06 -0.55 8.53 8.19 2w5zA1 ASN 3953 HA -0.04 0.05 0.29 -0.75 4.76 4.31 2w5zA1 ASN 3953 HB2 -0.07 0.16 0.01 -0.04 2.88 2.94 2w5zA1 ASN 3953 HB3 -0.05 0.00 0.09 -0.04 2.79 2.79 2w5zA1 ASN 3953 HD21 -0.04 0.01 -0.09 -0.04 7.03 6.88 2w5zA1 ASN 3953 HD22 -0.05 0.13 -0.31 -0.04 7.74 7.46 2w5zA1 LYS 3954 H -0.13 -0.08 -1.12 -0.55 8.42 6.54 2w5zA1 LYS 3954 HA -0.09 0.06 0.35 -0.75 4.32 3.88 2w5zA1 LEU 3955 H 0.07 0.09 0.15 -0.55 8.37 8.14 2w5zA1 LEU 3955 HA 0.09 0.24 0.87 -0.75 4.35 4.80 2w5zA1 LEU 3955 HB2 0.13 -0.14 0.11 -0.04 1.64 1.70 2w5zA1 LEU 3955 HB3 0.09 0.10 0.06 -0.04 1.64 1.85 2w5zA1 LEU 3955 HG 0.05 0.05 -0.02 -0.04 1.64 1.69 2w5zA1 LEU 3955 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 2w5zA1 LEU 3955 HD23 0.03 0.02 -0.19 -0.04 0.89 0.72 2w5zA1 PRO 3956 HA 0.18 0.19 0.54 -0.51 4.44 4.83 2w5zA1 PRO 3956 HB2 0.06 0.01 -0.06 -0.04 2.28 2.26 2w5zA1 PRO 3956 HB3 0.06 0.08 0.10 -0.04 2.02 2.21 2w5zA1 PRO 3956 HG2 0.09 0.04 0.07 -0.04 2.03 2.19 2w5zA1 PRO 3956 HG3 0.16 0.05 0.06 -0.04 2.03 2.27 2w5zA1 PRO 3956 HD2 0.09 0.09 0.19 -0.04 3.68 4.02 2w5zA1 PRO 3956 HD3 0.11 0.22 0.29 -0.04 3.65 4.23 2w5zA1 CYS 3957 H -0.06 0.63 0.15 -0.55 8.50 8.67 2w5zA1 CYS 3957 HA -0.00 0.19 0.85 -0.75 4.58 4.86 2w5zA1 CYS 3957 HB2 -0.03 0.03 -0.40 -0.04 2.97 2.53 2w5zA1 CYS 3957 HB3 -0.04 -0.05 -0.25 -0.04 2.97 2.59 2w5zA1 ASN 3958 H 0.02 0.22 0.07 -0.55 8.53 8.29 2w5zA1 ASN 3958 HA 0.00 0.21 0.93 -0.75 4.76 5.14 2w5zA1 ASN 3958 HB2 0.06 0.16 0.18 -0.04 2.88 3.24 2w5zA1 ASN 3958 HB3 0.03 0.05 0.23 -0.04 2.79 3.07 2w5zA1 ASN 3958 HD21 0.04 0.01 -0.23 -0.04 7.03 6.81 2w5zA1 ASN 3958 HD22 0.01 0.07 -0.44 -0.04 7.74 7.34 2w5zA1 CYS 3959 H 0.01 0.02 -0.24 -0.55 8.50 7.74 2w5zA1 CYS 3959 HA -0.01 0.19 0.29 -0.75 4.58 4.30 2w5zA1 CYS 3959 HB2 -0.06 0.08 0.18 -0.04 2.97 3.13 2w5zA1 CYS 3959 HB3 -0.01 0.08 0.11 -0.04 2.97 3.11 2w5zA1 GLY 3960 H -0.01 0.05 -0.30 -0.55 8.43 7.62 2w5zA1 GLY 3960 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 2w5zA1 GLY 3960 HA3 -0.01 0.16 0.27 -0.51 4.01 3.92 2w5zA1 ALA 3961 H -0.02 -0.14 -0.39 -0.55 8.40 7.30 2w5zA1 ALA 3961 HA -0.01 0.20 0.56 -0.75 4.34 4.33 2w5zA1 ALA 3961 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 2w5zA1 LYS 3962 H -0.01 0.19 0.15 -0.55 8.42 8.19 2w5zA1 LYS 3962 HA -0.01 0.13 0.40 -0.75 4.32 4.09 2w5zA1 LYS 3963 H -0.01 -0.00 -0.32 -0.55 8.42 7.54 2w5zA1 LYS 3963 HA -0.00 0.26 0.68 -0.75 4.32 4.50 2w5zA1 CYS 3964 H -0.02 0.42 -0.63 -0.55 8.50 7.73 2w5zA1 CYS 3964 HA -0.01 -0.14 0.30 -0.75 4.58 3.98 2w5zA1 CYS 3964 HB2 -0.02 0.10 0.08 -0.04 2.97 3.09 2w5zA1 CYS 3964 HB3 -0.04 0.14 -0.00 -0.04 2.97 3.03 2w5zA1 ARG 3965 H 0.01 0.03 0.14 -0.55 8.46 8.09 2w5zA1 ARG 3965 HA 0.00 0.29 0.84 -0.75 4.34 4.72 2w5zA1 ARG 3965 HB2 0.05 0.06 0.09 -0.04 1.90 2.05 2w5zA1 ARG 3965 HB3 0.06 0.03 0.21 -0.04 1.80 2.05 2w5zA1 ARG 3965 HG2 0.03 0.15 -0.00 -0.04 1.67 1.81 2w5zA1 ARG 3965 HG3 0.05 -0.12 0.07 -0.04 1.67 1.64 2w5zA1 ARG 3965 HD2 0.07 0.01 0.03 -0.04 3.22 3.29 2w5zA1 ARG 3965 HD3 0.05 0.03 0.04 -0.04 3.22 3.29 2w5zA1 LYS 3966 H -0.09 -0.03 -0.25 -0.55 8.42 7.51 2w5zA1 LYS 3966 HA -0.24 0.03 0.35 -0.75 4.32 3.71 2w5zA1 PHE 3967 H -0.03 0.63 -0.39 -0.55 8.34 7.99 2w5zA1 PHE 3967 HA 0.00 0.17 0.96 -0.75 4.62 5.00 2w5zA1 PHE 3967 HB2 0.01 -0.00 0.01 -0.04 3.15 3.13 2w5zA1 PHE 3967 HB3 0.02 -0.07 0.02 -0.04 3.06 2.98 2w5zA1 PHE 3967 HD2 0.01 0.03 -0.20 -0.04 7.28 7.08 2w5zA1 PHE 3967 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 2w5zA1 PHE 3967 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 2w5zA1 LEU 3968 H 0.12 0.87 0.12 -0.55 8.37 8.93 2w5zA1 LEU 3968 HA -0.27 -0.01 0.45 -0.75 4.35 3.76 2w5zA1 LEU 3968 HB2 0.11 0.04 0.03 -0.04 1.64 1.78 2w5zA1 LEU 3968 HB3 -0.15 -0.02 0.06 -0.04 1.64 1.48 2w5zA1 LEU 3968 HG -0.06 0.06 -0.19 -0.04 1.64 1.40 2w5zA1 LEU 3968 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2w5zA1 LEU 3968 HD23 -0.53 -0.03 0.00 -0.04 0.89 0.29 2w5zA1 ASN 3969 H 0.18 -0.01 -0.48 -0.55 8.53 7.66 2w5zA1 ASN 3969 HA 0.13 0.30 0.33 -0.75 4.76 4.77 2w5zA1 ASN 3969 HB2 0.08 0.04 0.01 -0.04 2.88 2.98 2w5zA1 ASN 3969 HB3 0.27 0.08 -0.28 -0.04 2.79 2.81 2w5zA1 ASN 3969 HD21 -0.01 0.42 0.12 -0.04 7.03 7.53 2w5zA1 ASN 3969 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73