============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 16 1.000 -12.275 3.826 42.964 -99.200 -91.000 TYR 32 0.840 -7.992 -5.589 37.645 -99.200 -91.000 PHE 35 1.000 -11.216 0.401 38.139 -99.200 -91.000 PHE 39 1.000 -8.217 4.784 38.660 -99.200 -91.000 TYR 65 0.840 -3.448 6.241 40.999 -99.200 -91.000 TYR 69 0.840 -3.050 -0.293 38.900 -99.200 -91.000 HIS 74 0.900 0.967 -10.405 45.344 -99.200 -91.000 TYR 81 0.840 -14.576 -3.718 39.547 -99.200 -91.000 PHE 84 1.000 -7.505 -0.497 41.379 -99.200 -91.000 HIS 87 0.900 -7.126 -4.027 49.713 -99.200 -91.000 PHE 88 1.000 -8.191 4.646 43.900 -99.200 -91.000 HIS 102 0.900 -15.018 -1.854 56.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nlxM1 ALA 2804 HA 0.00 0.10 0.25 -0.75 4.34 3.94 1nlxM1 ALA 2804 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 1nlxM1 THR 2805 H 0.00 0.18 0.17 -0.55 8.28 8.08 1nlxM1 THR 2805 HA 0.00 0.16 0.69 -0.75 4.39 4.49 1nlxM1 THR 2805 HB 0.00 0.01 0.04 -0.04 4.32 4.34 1nlxM1 THR 2805 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 1nlxM1 THR 2806 H 0.01 0.14 -0.05 -0.55 8.28 7.83 1nlxM1 THR 2806 HA 0.01 0.11 0.46 -0.75 4.39 4.21 1nlxM1 THR 2806 HB 0.01 0.09 0.02 -0.04 4.32 4.39 1nlxM1 THR 2806 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 1nlxM1 GLU 2807 H 0.01 0.25 -0.26 -0.55 8.60 8.05 1nlxM1 GLU 2807 HA 0.01 0.03 0.33 -0.75 4.29 3.91 1nlxM1 GLU 2807 HB2 0.01 0.09 0.10 -0.04 2.09 2.25 1nlxM1 GLU 2807 HB3 0.01 0.11 -0.04 -0.04 1.99 2.03 1nlxM1 GLU 2807 HG2 0.01 0.15 0.04 -0.04 2.34 2.50 1nlxM1 GLU 2807 HG3 0.01 -0.07 -0.15 -0.04 2.34 2.10 1nlxM1 GLU 2808 H 0.01 0.18 -0.44 -0.55 8.60 7.80 1nlxM1 GLU 2808 HA 0.01 0.03 0.36 -0.75 4.29 3.94 1nlxM1 GLU 2808 HB2 0.00 0.03 0.12 -0.04 2.09 2.21 1nlxM1 GLU 2808 HB3 0.00 0.13 0.08 -0.04 1.99 2.16 1nlxM1 GLU 2808 HG2 -0.00 0.04 -0.07 -0.04 2.34 2.27 1nlxM1 GLU 2808 HG3 0.00 -0.05 0.05 -0.04 2.34 2.29 1nlxM1 GLN 2809 H 0.01 0.38 -0.17 -0.55 8.47 8.14 1nlxM1 GLN 2809 HA 0.01 0.06 0.39 -0.75 4.36 4.06 1nlxM1 GLN 2809 HB2 0.01 0.10 0.22 -0.04 2.15 2.44 1nlxM1 GLN 2809 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1nlxM1 GLN 2809 HG2 0.00 0.03 0.07 -0.04 2.40 2.46 1nlxM1 GLN 2809 HG3 0.00 0.20 0.15 -0.04 2.39 2.70 1nlxM1 GLN 2809 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 1nlxM1 GLN 2809 HE22 0.00 0.06 0.02 -0.04 7.69 7.72 1nlxM1 LYS 2810 H 0.02 0.64 -0.09 -0.55 8.42 8.43 1nlxM1 LYS 2810 HA 0.03 -0.01 0.40 -0.75 4.32 3.97 1nlxM1 LYS 2810 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 1nlxM1 LYS 2810 HB3 0.02 0.13 0.12 -0.04 1.79 2.01 1nlxM1 LYS 2810 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.24 1nlxM1 LYS 2810 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 1nlxM1 LYS 2810 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1nlxM1 LYS 2810 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1nlxM1 LYS 2810 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1nlxM1 LYS 2810 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 1nlxM1 LEU 2811 H 0.02 0.61 -0.20 -0.55 8.37 8.25 1nlxM1 LEU 2811 HA 0.05 -0.04 0.42 -0.75 4.35 4.02 1nlxM1 LEU 2811 HB2 0.03 0.16 0.15 -0.04 1.64 1.94 1nlxM1 LEU 2811 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 1nlxM1 LEU 2811 HG 0.03 0.13 0.01 -0.04 1.64 1.76 1nlxM1 LEU 2811 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1nlxM1 LEU 2811 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1nlxM1 ILE 2812 H 0.02 0.59 -0.16 -0.55 8.25 8.15 1nlxM1 ILE 2812 HA 0.03 -0.02 0.42 -0.75 4.18 3.85 1nlxM1 ILE 2812 HB 0.01 0.14 0.14 -0.04 1.89 2.14 1nlxM1 ILE 2812 HG12 0.00 0.43 0.13 -0.04 1.49 2.02 1nlxM1 ILE 2812 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 1nlxM1 ILE 2812 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.81 1nlxM1 ILE 2812 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 1nlxM1 GLU 2813 H 0.04 0.50 -0.18 -0.55 8.60 8.42 1nlxM1 GLU 2813 HA 0.06 -0.00 0.37 -0.75 4.29 3.97 1nlxM1 GLU 2813 HB2 0.05 0.19 0.18 -0.04 2.09 2.46 1nlxM1 GLU 2813 HB3 0.05 -0.08 0.03 -0.04 1.99 1.94 1nlxM1 GLU 2813 HG2 0.03 0.24 0.03 -0.04 2.34 2.60 1nlxM1 GLU 2813 HG3 0.03 -0.07 -0.00 -0.04 2.34 2.26 1nlxM1 ASP 2814 H 0.07 0.54 -0.09 -0.55 8.40 8.37 1nlxM1 ASP 2814 HA 0.09 -0.02 0.41 -0.75 4.63 4.35 1nlxM1 ASP 2814 HB2 0.08 0.14 0.19 -0.04 2.71 3.08 1nlxM1 ASP 2814 HB3 0.08 -0.07 0.02 -0.04 2.70 2.69 1nlxM1 VAL 2815 H 0.12 0.71 -0.06 -0.55 8.24 8.46 1nlxM1 VAL 2815 HA 0.25 -0.03 0.38 -0.75 4.13 3.98 1nlxM1 VAL 2815 HB 0.13 0.16 0.19 -0.04 2.12 2.57 1nlxM1 VAL 2815 HG13 0.36 -0.02 -0.14 -0.04 0.97 1.12 1nlxM1 VAL 2815 HG23 0.13 0.04 0.03 -0.04 0.95 1.11 1nlxM1 ASN 2816 H 0.18 0.68 -0.12 -0.55 8.53 8.72 1nlxM1 ASN 2816 HA 0.43 -0.02 0.37 -0.75 4.76 4.78 1nlxM1 ASN 2816 HB2 0.15 0.08 0.11 -0.04 2.88 3.18 1nlxM1 ASN 2816 HB3 0.15 0.11 0.12 -0.04 2.79 3.13 1nlxM1 ASN 2816 HD21 0.13 -0.03 -0.05 -0.04 7.03 7.04 1nlxM1 ASN 2816 HD22 0.12 0.04 -0.10 -0.04 7.74 7.76 1nlxM1 ALA 2817 H 0.16 0.61 -0.18 -0.55 8.40 8.44 1nlxM1 ALA 2817 HA 0.11 -0.03 0.41 -0.75 4.34 4.08 1nlxM1 ALA 2817 HB3 0.10 0.04 0.13 -0.04 1.41 1.63 1nlxM1 SER 2818 H 0.22 0.70 -0.03 -0.55 8.46 8.80 1nlxM1 SER 2818 HA 0.17 -0.03 0.41 -0.75 4.49 4.28 1nlxM1 SER 2818 HB2 0.38 0.15 0.11 -0.04 3.95 4.54 1nlxM1 SER 2818 HB3 0.23 -0.10 -0.02 -0.04 3.93 4.01 1nlxM1 PHE 2819 H 0.48 0.66 -0.16 -0.55 8.34 8.77 1nlxM1 PHE 2819 HA -0.25 -0.02 0.44 -0.75 4.62 4.03 1nlxM1 PHE 2819 HB2 0.02 0.00 0.07 -0.04 3.15 3.19 1nlxM1 PHE 2819 HB3 0.17 0.18 0.25 -0.04 3.06 3.62 1nlxM1 PHE 2819 HD2 -0.32 0.01 0.00 -0.04 7.28 6.93 1nlxM1 PHE 2819 HE2 -0.10 -0.01 -0.04 -0.04 7.38 7.19 1nlxM1 PHE 2819 HZ -0.03 0.01 0.08 -0.04 7.32 7.33 1nlxM1 ARG 2820 H 0.14 0.84 0.05 -0.55 8.46 8.94 1nlxM1 ARG 2820 HA -0.35 -0.03 0.37 -0.75 4.34 3.58 1nlxM1 ARG 2820 HB2 0.06 0.20 0.16 -0.04 1.90 2.27 1nlxM1 ARG 2820 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 1nlxM1 ARG 2820 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 1nlxM1 ARG 2820 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 1nlxM1 ARG 2820 HD2 -0.07 -0.02 0.00 -0.04 3.22 3.10 1nlxM1 ARG 2820 HD3 -0.26 -0.04 0.02 -0.04 3.22 2.90 1nlxM1 ALA 2821 H 0.06 0.60 -0.26 -0.55 8.40 8.26 1nlxM1 ALA 2821 HA 0.01 0.00 0.48 -0.75 4.34 4.08 1nlxM1 ALA 2821 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 1nlxM1 ALA 2822 H 0.09 0.63 -0.07 -0.55 8.40 8.50 1nlxM1 ALA 2822 HA 0.02 -0.03 0.40 -0.75 4.34 3.97 1nlxM1 ALA 2822 HB3 -0.08 0.05 0.09 -0.04 1.41 1.43 1nlxM1 MET 2823 H 0.02 0.60 -0.17 -0.55 8.47 8.36 1nlxM1 MET 2823 HA 0.23 -0.03 0.36 -0.75 4.52 4.32 1nlxM1 MET 2823 HB2 -0.22 0.17 0.15 -0.04 2.15 2.22 1nlxM1 MET 2823 HB3 -0.09 -0.05 -0.04 -0.04 2.03 1.81 1nlxM1 MET 2823 HG2 -0.46 -0.07 0.02 -0.04 2.63 2.08 1nlxM1 MET 2823 HG3 -0.79 0.12 -0.01 -0.04 2.56 1.84 1nlxM1 MET 2823 HE3 -1.13 0.01 -0.11 -0.04 2.10 0.83 1nlxM1 ALA 2824 H -0.01 0.46 -0.30 -0.55 8.40 8.01 1nlxM1 ALA 2824 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1nlxM1 ALA 2824 HB3 -0.00 0.06 0.15 -0.04 1.41 1.57 1nlxM1 THR 2825 H 0.02 0.46 -0.24 -0.55 8.28 7.98 1nlxM1 THR 2825 HA -0.01 -0.03 0.39 -0.75 4.39 3.98 1nlxM1 THR 2825 HB 0.00 0.30 0.10 -0.04 4.32 4.68 1nlxM1 THR 2825 HG23 -0.03 -0.04 -0.06 -0.04 1.22 1.05 1nlxM1 THR 2826 H -0.00 0.53 -0.62 -0.55 8.28 7.65 1nlxM1 THR 2826 HA -0.10 -0.02 0.51 -0.75 4.39 4.03 1nlxM1 THR 2826 HB -0.09 0.09 0.15 -0.04 4.32 4.43 1nlxM1 THR 2826 HG23 -0.12 0.01 -0.16 -0.04 1.22 0.90 1nlxM1 ALA 2827 H -0.03 0.61 -0.29 -0.55 8.40 8.15 1nlxM1 ALA 2827 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 1nlxM1 ALA 2827 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.45 1nlxM1 ASN 2828 H -0.03 0.08 -0.15 -0.55 8.53 7.89 1nlxM1 ASN 2828 HA -0.02 0.23 0.90 -0.75 4.76 5.11 1nlxM1 ASN 2828 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.86 1nlxM1 ASN 2828 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.72 1nlxM1 ASN 2828 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1nlxM1 ASN 2828 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 1nlxM1 VAL 2829 H -0.05 0.08 -0.11 -0.55 8.24 7.62 1nlxM1 VAL 2829 HA -0.03 0.02 0.39 -0.75 4.13 3.76 1nlxM1 VAL 2829 HB -0.04 -0.06 0.04 -0.04 2.12 2.02 1nlxM1 VAL 2829 HG13 -0.05 -0.00 0.05 -0.04 0.97 0.93 1nlxM1 VAL 2829 HG23 -0.09 0.07 -0.24 -0.04 0.95 0.65 1nlxM1 PRO 2830 HA -0.02 0.20 0.53 -0.51 4.44 4.64 1nlxM1 PRO 2830 HB2 -0.01 -0.07 0.07 -0.04 2.28 2.22 1nlxM1 PRO 2830 HB3 -0.01 0.09 0.16 -0.04 2.02 2.22 1nlxM1 PRO 2830 HG2 -0.02 -0.17 0.09 -0.04 2.03 1.90 1nlxM1 PRO 2830 HG3 -0.01 0.07 0.10 -0.04 2.03 2.14 1nlxM1 PRO 2830 HD2 -0.03 0.03 0.24 -0.04 3.68 3.88 1nlxM1 PRO 2830 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 1nlxM1 PRO 2831 HA -0.03 0.09 0.40 -0.51 4.44 4.39 1nlxM1 PRO 2831 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 1nlxM1 PRO 2831 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 1nlxM1 PRO 2831 HG2 0.00 -0.08 0.11 -0.04 2.03 2.02 1nlxM1 PRO 2831 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 1nlxM1 PRO 2831 HD2 -0.01 0.09 0.27 -0.04 3.68 3.99 1nlxM1 PRO 2831 HD3 -0.01 0.22 0.24 -0.04 3.65 4.06 1nlxM1 ALA 2832 H 0.00 0.12 -0.15 -0.55 8.40 7.83 1nlxM1 ALA 2832 HA 0.03 0.07 0.35 -0.75 4.34 4.03 1nlxM1 ALA 2832 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1nlxM1 ASP 2833 H -0.01 0.34 -0.17 -0.55 8.40 8.01 1nlxM1 ASP 2833 HA 0.01 0.12 0.75 -0.75 4.63 4.76 1nlxM1 ASP 2833 HB2 -0.03 0.11 0.01 -0.04 2.71 2.76 1nlxM1 ASP 2833 HB3 -0.02 -0.04 0.09 -0.04 2.70 2.68 1nlxM1 LYS 2834 H -0.06 0.36 -0.24 -0.55 8.42 7.94 1nlxM1 LYS 2834 HA -0.18 0.05 0.29 -0.75 4.32 3.72 1nlxM1 LYS 2834 HB2 -0.14 0.18 0.15 -0.04 1.87 2.02 1nlxM1 LYS 2834 HB3 -0.65 -0.06 -0.05 -0.04 1.79 0.99 1nlxM1 LYS 2834 HG2 -0.22 0.13 -0.02 -0.04 1.46 1.30 1nlxM1 LYS 2834 HG3 -0.11 0.08 -0.51 -0.04 1.46 0.88 1nlxM1 LYS 2834 HD2 -0.06 -0.15 -0.01 -0.04 1.69 1.43 1nlxM1 LYS 2834 HD3 -0.18 -0.09 -0.03 -0.04 1.68 1.34 1nlxM1 LYS 2834 HE2 -0.05 0.25 -0.02 -0.04 2.99 3.12 1nlxM1 LYS 2834 HE3 -0.02 -0.13 -0.01 -0.04 2.99 2.79 1nlxM1 TYR 2835 H 0.09 0.25 -0.18 -0.55 8.29 7.90 1nlxM1 TYR 2835 HA 0.09 0.04 0.38 -0.75 4.56 4.30 1nlxM1 TYR 2835 HB2 0.12 -0.11 0.09 -0.04 3.06 3.12 1nlxM1 TYR 2835 HB3 0.05 0.07 0.06 -0.04 2.98 3.12 1nlxM1 TYR 2835 HD2 0.14 -0.00 -0.06 -0.04 7.15 7.19 1nlxM1 TYR 2835 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 1nlxM1 LYS 2836 H 0.02 0.18 -0.19 -0.55 8.42 7.89 1nlxM1 LYS 2836 HA -0.23 0.02 0.39 -0.75 4.32 3.74 1nlxM1 LYS 2836 HB2 0.00 0.01 0.17 -0.04 1.87 2.00 1nlxM1 LYS 2836 HB3 -0.04 0.08 0.13 -0.04 1.79 1.91 1nlxM1 LYS 2836 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.31 1nlxM1 LYS 2836 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 1nlxM1 LYS 2836 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1nlxM1 LYS 2836 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1nlxM1 LYS 2836 HE2 0.02 0.04 0.07 -0.04 2.99 3.08 1nlxM1 LYS 2836 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1nlxM1 THR 2837 H -0.08 0.61 -0.10 -0.55 8.28 8.16 1nlxM1 THR 2837 HA -0.08 -0.02 0.37 -0.75 4.39 3.91 1nlxM1 THR 2837 HB -0.09 0.12 0.07 -0.04 4.32 4.38 1nlxM1 THR 2837 HG23 -0.05 0.00 -0.15 -0.04 1.22 0.98 1nlxM1 PHE 2838 H -0.02 0.61 -0.06 -0.55 8.34 8.32 1nlxM1 PHE 2838 HA -0.09 0.10 0.37 -0.75 4.62 4.24 1nlxM1 PHE 2838 HB2 -0.08 0.04 0.04 -0.04 3.15 3.11 1nlxM1 PHE 2838 HB3 -0.10 0.08 0.15 -0.04 3.06 3.16 1nlxM1 PHE 2838 HD2 -0.19 0.04 -0.35 -0.04 7.28 6.75 1nlxM1 PHE 2838 HE2 -1.11 0.06 -0.06 -0.04 7.38 6.23 1nlxM1 PHE 2838 HZ -0.79 -0.01 -0.07 -0.04 7.32 6.41 1nlxM1 GLU 2839 H -0.23 0.68 -0.11 -0.55 8.60 8.39 1nlxM1 GLU 2839 HA -0.50 -0.04 0.37 -0.75 4.29 3.37 1nlxM1 GLU 2839 HB2 -0.67 0.28 0.17 -0.04 2.09 1.83 1nlxM1 GLU 2839 HB3 -0.27 0.04 0.06 -0.04 1.99 1.78 1nlxM1 GLU 2839 HG2 -0.14 -0.05 0.04 -0.04 2.34 2.15 1nlxM1 GLU 2839 HG3 -0.48 -0.01 -0.02 -0.04 2.34 1.79 1nlxM1 ALA 2840 H -0.19 0.59 -0.16 -0.55 8.40 8.10 1nlxM1 ALA 2840 HA -0.10 -0.02 0.42 -0.75 4.34 3.89 1nlxM1 ALA 2840 HB3 -0.09 0.03 0.12 -0.04 1.41 1.42 1nlxM1 ALA 2841 H -0.16 0.56 -0.03 -0.55 8.40 8.23 1nlxM1 ALA 2841 HA -0.08 -0.02 0.46 -0.75 4.34 3.95 1nlxM1 ALA 2841 HB3 -0.08 0.02 0.16 -0.04 1.41 1.46 1nlxM1 PHE 2842 H -0.30 0.69 -0.12 -0.55 8.34 8.05 1nlxM1 PHE 2842 HA -0.18 0.02 0.45 -0.75 4.62 4.16 1nlxM1 PHE 2842 HB2 -1.11 0.05 0.07 -0.04 3.15 2.12 1nlxM1 PHE 2842 HB3 -0.67 0.07 0.07 -0.04 3.06 2.48 1nlxM1 PHE 2842 HD2 -0.03 0.05 -0.12 -0.04 7.28 7.14 1nlxM1 PHE 2842 HE2 0.42 0.01 -0.10 -0.04 7.38 7.67 1nlxM1 PHE 2842 HZ 0.28 0.01 -0.06 -0.04 7.32 7.51 1nlxM1 THR 2843 H -0.14 0.64 -0.09 -0.55 8.28 8.15 1nlxM1 THR 2843 HA -0.25 -0.02 0.38 -0.75 4.39 3.74 1nlxM1 THR 2843 HB -0.10 0.12 0.14 -0.04 4.32 4.44 1nlxM1 THR 2843 HG23 -0.11 -0.03 -0.07 -0.04 1.22 0.97 1nlxM1 VAL 2844 H -0.11 0.38 -0.30 -0.55 8.24 7.66 1nlxM1 VAL 2844 HA -0.08 0.03 0.44 -0.75 4.13 3.76 1nlxM1 VAL 2844 HB -0.06 0.11 0.22 -0.04 2.12 2.34 1nlxM1 VAL 2844 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1nlxM1 VAL 2844 HG23 -0.06 0.06 0.08 -0.04 0.95 0.99 1nlxM1 SER 2845 H -0.07 0.39 0.05 -0.55 8.46 8.28 1nlxM1 SER 2845 HA -0.03 -0.02 0.38 -0.75 4.49 4.07 1nlxM1 SER 2845 HB2 0.05 -0.06 0.06 -0.04 3.95 3.96 1nlxM1 SER 2845 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 1nlxM1 SER 2846 H -0.31 0.57 -0.42 -0.55 8.46 7.75 1nlxM1 SER 2846 HA -0.10 -0.02 0.39 -0.75 4.49 4.01 1nlxM1 SER 2846 HB2 -0.46 0.13 0.12 -0.04 3.95 3.70 1nlxM1 SER 2846 HB3 -0.50 -0.08 -0.03 -0.04 3.93 3.27 1nlxM1 LYS 2847 H -0.15 0.53 -0.07 -0.55 8.42 8.17 1nlxM1 LYS 2847 HA -0.07 -0.02 0.37 -0.75 4.32 3.85 1nlxM1 LYS 2847 HB2 -0.07 0.17 0.18 -0.04 1.87 2.11 1nlxM1 LYS 2847 HB3 -0.05 -0.06 0.03 -0.04 1.79 1.66 1nlxM1 LYS 2847 HG2 -0.10 -0.08 0.07 -0.04 1.46 1.31 1nlxM1 LYS 2847 HG3 -0.13 0.26 0.18 -0.04 1.46 1.72 1nlxM1 LYS 2847 HD2 -0.07 0.02 0.05 -0.04 1.69 1.65 1nlxM1 LYS 2847 HD3 -0.06 -0.06 0.03 -0.04 1.68 1.55 1nlxM1 LYS 2847 HE2 -0.09 -0.04 0.01 -0.04 2.99 2.83 1nlxM1 LYS 2847 HE3 -0.10 0.06 0.01 -0.04 2.99 2.91 1nlxM1 ARG 2848 H -0.04 0.32 -0.25 -0.55 8.46 7.94 1nlxM1 ARG 2848 HA -0.00 0.02 0.40 -0.75 4.34 4.00 1nlxM1 ARG 2848 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 1nlxM1 ARG 2848 HB3 0.01 0.13 0.14 -0.04 1.80 2.04 1nlxM1 ARG 2848 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.46 1nlxM1 ARG 2848 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1nlxM1 ARG 2848 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1nlxM1 ARG 2848 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 1nlxM1 ASN 2849 H 0.03 0.49 -0.07 -0.55 8.53 8.43 1nlxM1 ASN 2849 HA 0.06 -0.03 0.37 -0.75 4.76 4.40 1nlxM1 ASN 2849 HB2 0.11 0.19 0.21 -0.04 2.88 3.35 1nlxM1 ASN 2849 HB3 0.12 -0.05 0.00 -0.04 2.79 2.83 1nlxM1 ASN 2849 HD21 0.15 0.01 -0.16 -0.04 7.03 7.00 1nlxM1 ASN 2849 HD22 0.19 -0.02 -0.03 -0.04 7.74 7.85 1nlxM1 LEU 2850 H 0.05 0.68 -0.10 -0.55 8.37 8.46 1nlxM1 LEU 2850 HA 0.09 -0.01 0.40 -0.75 4.35 4.08 1nlxM1 LEU 2850 HB2 0.08 0.07 0.06 -0.04 1.64 1.80 1nlxM1 LEU 2850 HB3 0.02 0.08 0.07 -0.04 1.64 1.77 1nlxM1 LEU 2850 HG 0.05 -0.04 -0.04 -0.04 1.64 1.57 1nlxM1 LEU 2850 HD13 0.16 -0.01 0.00 -0.04 0.93 1.05 1nlxM1 LEU 2850 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1nlxM1 ALA 2851 H 0.02 0.63 -0.15 -0.55 8.40 8.35 1nlxM1 ALA 2851 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 1nlxM1 ALA 2851 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1nlxM1 ASP 2852 H 0.03 0.61 -0.07 -0.55 8.40 8.41 1nlxM1 ASP 2852 HA 0.02 -0.00 0.39 -0.75 4.63 4.29 1nlxM1 ASP 2852 HB2 0.04 0.17 0.17 -0.04 2.71 3.05 1nlxM1 ASP 2852 HB3 0.03 -0.06 -0.01 -0.04 2.70 2.61 1nlxM1 ALA 2853 H 0.04 0.52 -0.28 -0.55 8.40 8.13 1nlxM1 ALA 2853 HA 0.03 -0.05 0.38 -0.75 4.34 3.94 1nlxM1 ALA 2853 HB3 0.04 0.06 0.04 -0.04 1.41 1.51 1nlxM1 VAL 2854 H 0.02 0.56 -0.10 -0.55 8.24 8.18 1nlxM1 VAL 2854 HA 0.02 -0.05 0.31 -0.75 4.13 3.65 1nlxM1 VAL 2854 HB 0.01 0.16 0.16 -0.04 2.12 2.41 1nlxM1 VAL 2854 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.87 1nlxM1 VAL 2854 HG23 0.02 0.07 0.06 -0.04 0.95 1.06 1nlxM1 SER 2855 H 0.01 0.31 -0.42 -0.55 8.46 7.82 1nlxM1 SER 2855 HA 0.01 0.18 0.97 -0.75 4.49 4.90 1nlxM1 SER 2855 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 1nlxM1 SER 2855 HB3 0.01 -0.04 -0.00 -0.04 3.93 3.85 1nlxM1 LYS 2856 H 0.02 0.49 0.08 -0.55 8.42 8.45 1nlxM1 LYS 2856 HA 0.01 0.15 0.90 -0.75 4.32 4.63 1nlxM1 LYS 2856 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 1nlxM1 LYS 2856 HB3 0.01 -0.10 0.06 -0.04 1.79 1.72 1nlxM1 LYS 2856 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1nlxM1 LYS 2856 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 1nlxM1 LYS 2856 HD2 0.01 -0.05 0.02 -0.04 1.69 1.64 1nlxM1 LYS 2856 HD3 0.01 0.06 -0.05 -0.04 1.68 1.66 1nlxM1 LYS 2856 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1nlxM1 LYS 2856 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1nlxM1 ALA 2857 H 0.02 0.58 0.05 -0.55 8.40 8.50 1nlxM1 ALA 2857 HA 0.01 0.13 0.61 -0.75 4.34 4.33 1nlxM1 ALA 2857 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1nlxM1 PRO 2858 HA 0.01 0.06 0.36 -0.51 4.44 4.36 1nlxM1 PRO 2858 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1nlxM1 PRO 2858 HB3 0.01 0.20 0.15 -0.04 2.02 2.34 1nlxM1 PRO 2858 HG2 0.01 -0.11 0.08 -0.04 2.03 1.97 1nlxM1 PRO 2858 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1nlxM1 PRO 2858 HD2 0.01 0.12 0.00 -0.04 3.68 3.77 1nlxM1 PRO 2858 HD3 0.01 0.27 -0.15 -0.04 3.65 3.74 1nlxM1 GLN 2859 H 0.01 0.16 -0.17 -0.55 8.47 7.92 1nlxM1 GLN 2859 HA 0.01 0.06 0.36 -0.75 4.36 4.04 1nlxM1 GLN 2859 HB2 0.00 0.04 -0.08 -0.04 2.15 2.07 1nlxM1 GLN 2859 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1nlxM1 GLN 2859 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 1nlxM1 GLN 2859 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 1nlxM1 GLN 2859 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 1nlxM1 GLN 2859 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1nlxM1 LEU 2860 H 0.01 0.40 -0.46 -0.55 8.37 7.78 1nlxM1 LEU 2860 HA -0.00 0.06 0.52 -0.75 4.35 4.18 1nlxM1 LEU 2860 HB2 0.00 -0.06 0.07 -0.04 1.64 1.62 1nlxM1 LEU 2860 HB3 0.01 0.27 0.11 -0.04 1.64 1.99 1nlxM1 LEU 2860 HG 0.01 -0.06 -0.07 -0.04 1.64 1.47 1nlxM1 LEU 2860 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1nlxM1 LEU 2860 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1nlxM1 VAL 2861 H 0.02 0.55 -0.19 -0.55 8.24 8.07 1nlxM1 VAL 2861 HA 0.04 -0.00 0.36 -0.75 4.13 3.78 1nlxM1 VAL 2861 HB 0.02 0.17 0.18 -0.04 2.12 2.45 1nlxM1 VAL 2861 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.82 1nlxM1 VAL 2861 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1nlxM1 PRO 2862 HA 0.03 0.02 0.42 -0.51 4.44 4.41 1nlxM1 PRO 2862 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1nlxM1 PRO 2862 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1nlxM1 PRO 2862 HG2 0.01 0.09 0.05 -0.04 2.03 2.13 1nlxM1 PRO 2862 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1nlxM1 PRO 2862 HD2 0.01 0.17 -0.22 -0.04 3.68 3.61 1nlxM1 PRO 2862 HD3 0.02 0.10 0.13 -0.04 3.65 3.85 1nlxM1 LYS 2863 H 0.00 0.27 -0.42 -0.55 8.42 7.72 1nlxM1 LYS 2863 HA -0.02 0.03 0.47 -0.75 4.32 4.05 1nlxM1 LYS 2863 HB2 -0.02 0.14 0.17 -0.04 1.87 2.11 1nlxM1 LYS 2863 HB3 -0.04 -0.01 0.04 -0.04 1.79 1.73 1nlxM1 LYS 2863 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1nlxM1 LYS 2863 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1nlxM1 LYS 2863 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 1nlxM1 LYS 2863 HD3 -0.03 0.05 0.04 -0.04 1.68 1.71 1nlxM1 LYS 2863 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 1nlxM1 LYS 2863 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.97 1nlxM1 LEU 2864 H -0.01 0.70 0.01 -0.55 8.37 8.53 1nlxM1 LEU 2864 HA -0.14 -0.02 0.40 -0.75 4.35 3.82 1nlxM1 LEU 2864 HB2 0.03 0.25 0.22 -0.04 1.64 2.09 1nlxM1 LEU 2864 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.66 1nlxM1 LEU 2864 HG -0.06 -0.06 0.00 -0.04 1.64 1.48 1nlxM1 LEU 2864 HD13 -0.09 -0.00 -0.00 -0.04 0.93 0.80 1nlxM1 LEU 2864 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 1nlxM1 ASP 2865 H 0.07 0.54 -0.24 -0.55 8.40 8.22 1nlxM1 ASP 2865 HA 0.30 -0.02 0.39 -0.75 4.63 4.55 1nlxM1 ASP 2865 HB2 0.06 0.17 0.12 -0.04 2.71 3.02 1nlxM1 ASP 2865 HB3 0.09 -0.07 0.04 -0.04 2.70 2.73 1nlxM1 GLU 2866 H 0.02 0.46 -0.31 -0.55 8.60 8.22 1nlxM1 GLU 2866 HA 0.04 -0.03 0.40 -0.75 4.29 3.94 1nlxM1 GLU 2866 HB2 -0.01 0.18 0.30 -0.04 2.09 2.52 1nlxM1 GLU 2866 HB3 -0.04 -0.01 0.04 -0.04 1.99 1.94 1nlxM1 GLU 2866 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 1nlxM1 GLU 2866 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1nlxM1 VAL 2867 H -0.10 0.45 -0.07 -0.55 8.24 7.97 1nlxM1 VAL 2867 HA -0.16 0.02 0.35 -0.75 4.13 3.58 1nlxM1 VAL 2867 HB -0.64 -0.01 -0.01 -0.04 2.12 1.42 1nlxM1 VAL 2867 HG13 -0.25 0.04 -0.09 -0.04 0.97 0.63 1nlxM1 VAL 2867 HG23 -0.47 0.06 0.07 -0.04 0.95 0.57 1nlxM1 TYR 2868 H 0.01 0.56 -0.15 -0.55 8.29 8.16 1nlxM1 TYR 2868 HA 0.45 -0.01 0.38 -0.75 4.56 4.62 1nlxM1 TYR 2868 HB2 0.20 0.12 0.19 -0.04 3.06 3.52 1nlxM1 TYR 2868 HB3 0.41 -0.06 -0.00 -0.04 2.98 3.28 1nlxM1 TYR 2868 HD2 0.47 -0.02 -0.07 -0.04 7.15 7.49 1nlxM1 TYR 2868 HE2 0.26 -0.02 -0.07 -0.04 6.85 6.98 1nlxM1 ASN 2869 H 0.24 0.80 -0.04 -0.55 8.53 8.99 1nlxM1 ASN 2869 HA 0.23 -0.07 0.33 -0.75 4.76 4.50 1nlxM1 ASN 2869 HB2 0.09 0.13 0.19 -0.04 2.88 3.25 1nlxM1 ASN 2869 HB3 0.09 -0.07 0.00 -0.04 2.79 2.77 1nlxM1 ASN 2869 HD21 0.07 -0.10 -0.06 -0.04 7.03 6.90 1nlxM1 ASN 2869 HD22 0.07 -0.02 -0.21 -0.04 7.74 7.54 1nlxM1 ALA 2870 H 0.05 0.86 -0.12 -0.55 8.40 8.64 1nlxM1 ALA 2870 HA 0.01 -0.05 0.38 -0.75 4.34 3.93 1nlxM1 ALA 2870 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1nlxM1 ALA 2871 H -0.03 0.59 -0.18 -0.55 8.40 8.24 1nlxM1 ALA 2871 HA -0.25 0.04 0.59 -0.75 4.34 3.97 1nlxM1 ALA 2871 HB3 -1.18 -0.01 0.10 -0.04 1.41 0.28 1nlxM1 TYR 2872 H 0.26 0.73 0.10 -0.55 8.29 8.83 1nlxM1 TYR 2872 HA 0.43 -0.00 0.43 -0.75 4.56 4.66 1nlxM1 TYR 2872 HB2 0.19 0.08 0.08 -0.04 3.06 3.36 1nlxM1 TYR 2872 HB3 0.19 -0.03 -0.02 -0.04 2.98 3.08 1nlxM1 TYR 2872 HD2 0.34 0.07 -0.04 -0.04 7.15 7.47 1nlxM1 TYR 2872 HE2 0.25 -0.01 -0.03 -0.04 6.85 7.01 1nlxM1 ASN 2873 H 0.15 0.74 -0.18 -0.55 8.53 8.70 1nlxM1 ASN 2873 HA 0.12 0.03 0.49 -0.75 4.76 4.64 1nlxM1 ASN 2873 HB2 0.07 0.20 0.10 -0.04 2.88 3.21 1nlxM1 ASN 2873 HB3 0.12 -0.06 -0.03 -0.04 2.79 2.78 1nlxM1 ASN 2873 HD21 0.08 -0.08 -0.03 -0.04 7.03 6.97 1nlxM1 ASN 2873 HD22 0.08 0.05 -0.13 -0.04 7.74 7.70 1nlxM1 ALA 2874 H -0.06 0.47 -0.18 -0.55 8.40 8.08 1nlxM1 ALA 2874 HA -0.12 0.01 0.38 -0.75 4.34 3.85 1nlxM1 ALA 2874 HB3 -0.49 0.02 0.09 -0.04 1.41 0.99 1nlxM1 ALA 2875 H 0.01 0.55 -0.19 -0.55 8.40 8.22 1nlxM1 ALA 2875 HA -0.07 -0.03 0.38 -0.75 4.34 3.87 1nlxM1 ALA 2875 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.34 1nlxM1 ASP 2876 H 0.06 0.47 -0.31 -0.55 8.40 8.07 1nlxM1 ASP 2876 HA 0.00 -0.04 0.37 -0.75 4.63 4.21 1nlxM1 ASP 2876 HB2 0.08 0.08 0.15 -0.04 2.71 2.98 1nlxM1 ASP 2876 HB3 -0.04 0.11 0.21 -0.04 2.70 2.93 1nlxM1 HIS 2877 H 0.07 0.40 -0.38 -0.55 8.41 7.95 1nlxM1 HIS 2877 HA 0.01 0.11 0.71 -0.75 4.63 4.70 1nlxM1 HIS 2877 HB2 -0.02 0.11 0.07 -0.04 3.26 3.38 1nlxM1 HIS 2877 HB3 -0.01 -0.10 0.14 -0.04 3.20 3.20 1nlxM1 HIS 2877 HD2 -0.00 0.20 0.01 -0.04 6.97 7.14 1nlxM1 HIS 2877 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 1nlxM1 ALA 2878 H 0.01 0.45 -0.39 -0.55 8.40 7.91 1nlxM1 ALA 2878 HA 0.03 0.07 0.78 -0.75 4.34 4.47 1nlxM1 ALA 2878 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1nlxM1 ALA 2879 H 0.01 0.07 0.14 -0.55 8.40 8.08 1nlxM1 ALA 2879 HA 0.01 0.19 0.47 -0.75 4.34 4.26 1nlxM1 ALA 2879 HB3 0.01 -0.01 0.12 -0.04 1.41 1.50 1nlxM1 PRO 2880 HA 0.01 0.11 0.41 -0.51 4.44 4.47 1nlxM1 PRO 2880 HB2 0.02 -0.05 0.12 -0.04 2.28 2.33 1nlxM1 PRO 2880 HB3 0.04 0.07 0.12 -0.04 2.02 2.21 1nlxM1 PRO 2880 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1nlxM1 PRO 2880 HG3 0.03 0.12 0.16 -0.04 2.03 2.29 1nlxM1 PRO 2880 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 1nlxM1 PRO 2880 HD3 0.02 0.23 0.28 -0.04 3.65 4.14 1nlxM1 GLU 2881 H 0.02 0.10 -0.23 -0.55 8.60 7.94 1nlxM1 GLU 2881 HA 0.03 0.06 0.37 -0.75 4.29 4.00 1nlxM1 GLU 2881 HB2 0.02 0.04 -0.02 -0.04 2.09 2.09 1nlxM1 GLU 2881 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 1nlxM1 GLU 2881 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.26 1nlxM1 GLU 2881 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.23 1nlxM1 ASP 2882 H 0.01 0.66 -0.26 -0.55 8.40 8.26 1nlxM1 ASP 2882 HA 0.02 0.16 0.90 -0.75 4.63 4.96 1nlxM1 ASP 2882 HB2 0.00 0.05 0.00 -0.04 2.71 2.73 1nlxM1 ASP 2882 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 1nlxM1 LYS 2883 H -0.04 0.41 -0.14 -0.55 8.42 8.10 1nlxM1 LYS 2883 HA -0.15 0.06 0.34 -0.75 4.32 3.81 1nlxM1 LYS 2883 HB2 -0.21 0.03 0.14 -0.04 1.87 1.78 1nlxM1 LYS 2883 HB3 -0.89 -0.04 -0.03 -0.04 1.79 0.79 1nlxM1 LYS 2883 HG2 -0.14 0.34 -0.00 -0.04 1.46 1.62 1nlxM1 LYS 2883 HG3 -0.07 -0.01 -0.32 -0.04 1.46 1.01 1nlxM1 LYS 2883 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 1nlxM1 LYS 2883 HD3 -0.15 -0.05 -0.06 -0.04 1.68 1.38 1nlxM1 LYS 2883 HE2 -0.00 -0.08 -0.05 -0.04 2.99 2.82 1nlxM1 LYS 2883 HE3 0.04 -0.11 0.02 -0.04 2.99 2.90 1nlxM1 TYR 2884 H 0.09 0.21 -0.15 -0.55 8.29 7.89 1nlxM1 TYR 2884 HA 0.07 0.05 0.36 -0.75 4.56 4.29 1nlxM1 TYR 2884 HB2 0.11 -0.06 0.06 -0.04 3.06 3.13 1nlxM1 TYR 2884 HB3 0.00 0.03 0.05 -0.04 2.98 3.03 1nlxM1 TYR 2884 HD2 -0.04 -0.01 -0.05 -0.04 7.15 7.01 1nlxM1 TYR 2884 HE2 -0.49 0.02 -0.06 -0.04 6.85 6.28 1nlxM1 GLU 2885 H 0.05 0.17 -0.18 -0.55 8.60 8.09 1nlxM1 GLU 2885 HA -0.22 0.02 0.43 -0.75 4.29 3.76 1nlxM1 GLU 2885 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 1nlxM1 GLU 2885 HB3 0.00 0.10 0.12 -0.04 1.99 2.17 1nlxM1 GLU 2885 HG2 -0.03 -0.02 -0.10 -0.04 2.34 2.16 1nlxM1 GLU 2885 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.29 1nlxM1 ALA 2886 H -0.01 0.67 -0.16 -0.55 8.40 8.35 1nlxM1 ALA 2886 HA 0.11 -0.02 0.37 -0.75 4.34 4.05 1nlxM1 ALA 2886 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.31 1nlxM1 PHE 2887 H 0.08 0.56 -0.11 -0.55 8.34 8.31 1nlxM1 PHE 2887 HA 0.02 0.07 0.51 -0.75 4.62 4.47 1nlxM1 PHE 2887 HB2 -0.02 0.03 0.10 -0.04 3.15 3.22 1nlxM1 PHE 2887 HB3 -0.10 0.06 0.18 -0.04 3.06 3.16 1nlxM1 PHE 2887 HD2 -0.08 0.05 -0.37 -0.04 7.28 6.84 1nlxM1 PHE 2887 HE2 -0.92 -0.01 -0.11 -0.04 7.38 6.31 1nlxM1 PHE 2887 HZ 0.22 -0.00 -0.06 -0.04 7.32 7.44 1nlxM1 VAL 2888 H -0.07 0.59 0.04 -0.55 8.24 8.25 1nlxM1 VAL 2888 HA 0.35 -0.02 0.38 -0.75 4.13 4.08 1nlxM1 VAL 2888 HB -0.30 0.07 0.17 -0.04 2.12 2.01 1nlxM1 VAL 2888 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.76 1nlxM1 VAL 2888 HG23 -0.77 0.01 0.03 -0.04 0.95 0.19 1nlxM1 LEU 2889 H -0.02 0.63 -0.11 -0.55 8.37 8.33 1nlxM1 LEU 2889 HA -0.05 0.00 0.42 -0.75 4.35 3.97 1nlxM1 LEU 2889 HB2 -0.05 -0.01 0.13 -0.04 1.64 1.66 1nlxM1 LEU 2889 HB3 -0.00 0.11 0.17 -0.04 1.64 1.87 1nlxM1 LEU 2889 HG -0.33 0.00 -0.25 -0.04 1.64 1.03 1nlxM1 LEU 2889 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.81 1nlxM1 LEU 2889 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1nlxM1 HIS 2890 H 0.13 0.55 -0.09 -0.55 8.41 8.45 1nlxM1 HIS 2890 HA -0.07 0.00 0.46 -0.75 4.63 4.27 1nlxM1 HIS 2890 HB2 -0.12 0.16 0.17 -0.04 3.26 3.43 1nlxM1 HIS 2890 HB3 -0.10 -0.06 -0.08 -0.04 3.20 2.91 1nlxM1 HIS 2890 HD2 -0.04 -0.03 0.02 -0.04 6.97 6.87 1nlxM1 HIS 2890 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66 1nlxM1 PHE 2891 H -0.01 0.65 -0.15 -0.55 8.34 8.28 1nlxM1 PHE 2891 HA -0.30 0.05 0.47 -0.75 4.62 4.08 1nlxM1 PHE 2891 HB2 -0.65 0.04 0.08 -0.04 3.15 2.59 1nlxM1 PHE 2891 HB3 -0.52 0.03 0.14 -0.04 3.06 2.67 1nlxM1 PHE 2891 HD2 -1.06 0.04 -0.17 -0.04 7.28 6.05 1nlxM1 PHE 2891 HE2 -0.27 -0.02 -0.12 -0.04 7.38 6.94 1nlxM1 PHE 2891 HZ 0.09 -0.01 -0.09 -0.04 7.32 7.27 1nlxM1 SER 2892 H 0.03 0.70 0.06 -0.55 8.46 8.71 1nlxM1 SER 2892 HA -0.06 -0.03 0.40 -0.75 4.49 4.05 1nlxM1 SER 2892 HB2 0.09 -0.04 0.05 -0.04 3.95 4.00 1nlxM1 SER 2892 HB3 0.28 -0.02 0.14 -0.04 3.93 4.30 1nlxM1 GLU 2893 H -0.10 0.54 -0.11 -0.55 8.60 8.38 1nlxM1 GLU 2893 HA -0.08 0.12 0.55 -0.75 4.29 4.13 1nlxM1 GLU 2893 HB2 -0.13 0.04 0.17 -0.04 2.09 2.13 1nlxM1 GLU 2893 HB3 -0.08 -0.10 0.02 -0.04 1.99 1.79 1nlxM1 GLU 2893 HG2 -0.07 0.50 0.21 -0.04 2.34 2.94 1nlxM1 GLU 2893 HG3 -0.11 0.05 0.15 -0.04 2.34 2.39 1nlxM1 ALA 2894 H -0.17 0.64 -0.08 -0.55 8.40 8.24 1nlxM1 ALA 2894 HA -0.12 -0.04 0.39 -0.75 4.34 3.81 1nlxM1 ALA 2894 HB3 -0.21 0.00 0.17 -0.04 1.41 1.34 1nlxM1 LEU 2895 H -0.41 0.76 -0.20 -0.55 8.37 7.97 1nlxM1 LEU 2895 HA -0.31 -0.03 0.45 -0.75 4.35 3.70 1nlxM1 LEU 2895 HB2 -0.79 0.06 0.09 -0.04 1.64 0.95 1nlxM1 LEU 2895 HB3 -0.26 0.12 0.10 -0.04 1.64 1.55 1nlxM1 LEU 2895 HG -0.12 -0.02 -0.09 -0.04 1.64 1.36 1nlxM1 LEU 2895 HD13 -0.26 -0.02 0.03 -0.04 0.93 0.64 1nlxM1 LEU 2895 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1nlxM1 ARG 2896 H -0.14 0.56 -0.13 -0.55 8.46 8.20 1nlxM1 ARG 2896 HA -0.06 -0.04 0.42 -0.75 4.34 3.91 1nlxM1 ARG 2896 HB2 -0.07 0.19 0.27 -0.04 1.90 2.25 1nlxM1 ARG 2896 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.65 1nlxM1 ARG 2896 HG2 -0.02 -0.11 0.00 -0.04 1.67 1.50 1nlxM1 ARG 2896 HG3 -0.03 -0.00 0.05 -0.04 1.67 1.64 1nlxM1 ARG 2896 HD2 -0.04 0.11 0.03 -0.04 3.22 3.28 1nlxM1 ARG 2896 HD3 -0.02 0.09 -0.03 -0.04 3.22 3.22 1nlxM1 ILE 2897 H -0.09 0.58 -0.14 -0.55 8.25 8.04 1nlxM1 ILE 2897 HA -0.05 0.06 0.42 -0.75 4.18 3.86 1nlxM1 ILE 2897 HB -0.08 0.13 0.19 -0.04 1.89 2.08 1nlxM1 ILE 2897 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 1nlxM1 ILE 2897 HG13 -0.05 0.10 0.03 -0.04 1.21 1.24 1nlxM1 ILE 2897 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 1nlxM1 ILE 2897 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1nlxM1 ILE 2898 H -0.11 0.60 -0.04 -0.55 8.25 8.16 1nlxM1 ILE 2898 HA -0.06 -0.01 0.40 -0.75 4.18 3.75 1nlxM1 ILE 2898 HB -0.14 0.16 0.20 -0.04 1.89 2.08 1nlxM1 ILE 2898 HG12 -0.10 -0.04 -0.06 -0.04 1.49 1.25 1nlxM1 ILE 2898 HG13 -0.06 -0.05 0.06 -0.04 1.21 1.12 1nlxM1 ILE 2898 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.65 1nlxM1 ILE 2898 HD13 -0.07 0.01 0.00 -0.04 0.88 0.78 1nlxM1 ALA 2899 H -0.07 0.40 -0.47 -0.55 8.40 7.72 1nlxM1 ALA 2899 HA -0.03 0.02 0.47 -0.75 4.34 4.04 1nlxM1 ALA 2899 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.41 1nlxM1 GLY 2900 H -0.04 0.48 -0.38 -0.55 8.43 7.95 1nlxM1 GLY 2900 HA2 -0.02 0.02 0.27 -0.51 4.01 3.76 1nlxM1 GLY 2900 HA3 -0.02 0.02 0.56 -0.51 4.01 4.07 1nlxM1 THR 2901 H -0.03 0.58 -0.05 -0.55 8.28 8.23 1nlxM1 THR 2901 HA -0.01 0.08 0.55 -0.75 4.39 4.26 1nlxM1 THR 2901 HB -0.02 0.02 0.06 -0.04 4.32 4.33 1nlxM1 THR 2901 HG23 -0.01 -0.04 -0.21 -0.04 1.22 0.92 1nlxM1 PRO 2902 HA -0.01 0.09 0.39 -0.51 4.44 4.40 1nlxM1 PRO 2902 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.19 1nlxM1 PRO 2902 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1nlxM1 PRO 2902 HG2 -0.00 -0.09 0.10 -0.04 2.03 1.99 1nlxM1 PRO 2902 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1nlxM1 PRO 2902 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1nlxM1 PRO 2902 HD3 -0.01 0.30 0.26 -0.04 3.65 4.16 1nlxM1 GLU 2903 H -0.00 0.14 -0.17 -0.55 8.60 8.02 1nlxM1 GLU 2903 HA 0.01 0.09 0.72 -0.75 4.29 4.35 1nlxM1 GLU 2903 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1nlxM1 GLU 2903 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1nlxM1 GLU 2903 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.17 1nlxM1 GLU 2903 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1nlxM1 VAL 2904 H 0.01 0.26 0.03 -0.55 8.24 7.99 1nlxM1 VAL 2904 HA -0.02 0.20 0.59 -0.75 4.13 4.16 1nlxM1 VAL 2904 HB -0.03 0.04 0.05 -0.04 2.12 2.14 1nlxM1 VAL 2904 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.93 1nlxM1 VAL 2904 HG23 -0.01 -0.03 -0.11 -0.04 0.95 0.76 1nlxM1 HIS 2905 H 0.08 -0.02 -0.20 -0.55 8.41 7.73 1nlxM1 HIS 2905 HA -0.04 0.28 0.94 -0.75 4.63 5.05 1nlxM1 HIS 2905 HB2 -0.04 -0.01 0.02 -0.04 3.26 3.19 1nlxM1 HIS 2905 HB3 -0.03 -0.08 0.13 -0.04 3.20 3.19 1nlxM1 HIS 2905 HD2 -0.02 -0.04 -0.14 -0.04 6.97 6.72 1nlxM1 HIS 2905 HE1 -0.05 -0.00 -0.04 -0.04 7.75 7.62 1nlxM1 ALA 2906 H 0.08 0.14 0.07 -0.55 8.40 8.15 1nlxM1 ALA 2906 HA -0.07 0.15 0.27 -0.75 4.34 3.95 1nlxM1 ALA 2906 HB3 -0.15 0.01 -0.04 -0.04 1.41 1.18 1nlxM1 VAL 2907 H -0.03 0.17 0.03 -0.55 8.24 7.86 1nlxM1 VAL 2907 HA 0.01 0.22 0.64 -0.75 4.13 4.24 1nlxM1 VAL 2907 HB -0.01 0.02 0.03 -0.04 2.12 2.12 1nlxM1 VAL 2907 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1nlxM1 VAL 2907 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67