============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 55.379 14.561 51.426 -99.200 -91.000 PHE 9 1.000 43.295 18.361 48.957 -99.200 -91.000 TYR 10 0.840 44.764 18.081 42.913 -99.200 -91.000 PHE 26 1.000 35.800 10.384 53.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1deeH1 PHE 2803 HA 0.00 -0.04 0.12 -0.75 4.62 3.95 1deeH1 PHE 2803 HB2 0.00 -0.18 0.15 -0.04 3.15 3.08 1deeH1 PHE 2803 HB3 0.00 0.05 0.07 -0.04 3.06 3.14 1deeH1 PHE 2803 HD2 -0.00 -0.07 0.00 -0.04 7.28 7.17 1deeH1 PHE 2803 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 1deeH1 PHE 2803 HZ -0.00 0.05 -0.00 -0.04 7.32 7.33 1deeH1 ASN 2804 H 0.37 0.11 0.09 -0.55 8.53 8.56 1deeH1 ASN 2804 HA 0.11 -0.02 0.44 -0.75 4.76 4.53 1deeH1 ASN 2804 HB2 0.22 0.11 -0.04 -0.04 2.88 3.13 1deeH1 ASN 2804 HB3 -0.02 -0.16 0.26 -0.04 2.79 2.84 1deeH1 ASN 2804 HD21 0.14 0.02 -0.13 -0.04 7.03 7.02 1deeH1 ASN 2804 HD22 0.30 0.05 -0.04 -0.04 7.74 8.02 1deeH1 LYS 2805 H 0.03 0.15 -0.01 -0.55 8.42 8.04 1deeH1 LYS 2805 HA -0.01 0.16 0.40 -0.75 4.32 4.12 1deeH1 ASP 2806 H 0.03 -0.02 -0.45 -0.55 8.40 7.41 1deeH1 ASP 2806 HA 0.03 0.09 0.33 -0.75 4.63 4.32 1deeH1 ASP 2806 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 1deeH1 ASP 2806 HB3 0.03 -0.02 -0.00 -0.04 2.70 2.67 1deeH1 GLN 2807 H -0.00 0.25 -0.09 -0.55 8.47 8.09 1deeH1 GLN 2807 HA 0.03 0.02 0.48 -0.75 4.36 4.13 1deeH1 GLN 2807 HB2 -0.01 -0.07 0.19 -0.04 2.15 2.23 1deeH1 GLN 2807 HB3 -0.13 0.15 0.19 -0.04 2.02 2.19 1deeH1 GLN 2807 HG2 -0.01 -0.05 -0.17 -0.04 2.40 2.13 1deeH1 GLN 2807 HG3 0.03 0.05 0.08 -0.04 2.39 2.51 1deeH1 GLN 2807 HE21 0.02 -0.02 0.06 -0.04 6.97 6.99 1deeH1 GLN 2807 HE22 0.04 0.47 0.08 -0.04 7.69 8.24 1deeH1 GLN 2808 H -0.08 0.40 0.02 -0.55 8.47 8.26 1deeH1 GLN 2808 HA -0.14 0.08 0.55 -0.75 4.36 4.09 1deeH1 GLN 2808 HB2 -0.15 -0.02 0.10 -0.04 2.15 2.04 1deeH1 GLN 2808 HB3 -0.20 0.04 0.09 -0.04 2.02 1.91 1deeH1 GLN 2808 HG2 -0.06 0.10 0.10 -0.04 2.40 2.49 1deeH1 GLN 2808 HG3 0.04 0.01 -0.03 -0.04 2.39 2.37 1deeH1 GLN 2808 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 1deeH1 GLN 2808 HE22 -0.16 0.01 0.02 -0.04 7.69 7.52 1deeH1 SER 2809 H 0.04 0.51 -0.24 -0.55 8.46 8.22 1deeH1 SER 2809 HA 0.19 0.06 0.48 -0.75 4.49 4.47 1deeH1 SER 2809 HB2 0.07 -0.04 0.03 -0.04 3.95 3.97 1deeH1 SER 2809 HB3 0.06 0.03 0.10 -0.04 3.93 4.08 1deeH1 ALA 2810 H 0.05 0.53 -0.11 -0.55 8.40 8.31 1deeH1 ALA 2810 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1deeH1 ALA 2810 HB3 0.02 0.02 0.16 -0.04 1.41 1.58 1deeH1 PHE 2811 H 0.11 0.50 -0.20 -0.55 8.34 8.21 1deeH1 PHE 2811 HA -0.08 -0.01 0.33 -0.75 4.62 4.11 1deeH1 PHE 2811 HB2 -0.17 0.16 0.15 -0.04 3.15 3.24 1deeH1 PHE 2811 HB3 -0.40 0.12 0.18 -0.04 3.06 2.91 1deeH1 PHE 2811 HD2 -0.25 0.03 -0.21 -0.04 7.28 6.80 1deeH1 PHE 2811 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.21 1deeH1 PHE 2811 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.17 1deeH1 TYR 2812 H 0.08 0.62 -0.08 -0.55 8.29 8.36 1deeH1 TYR 2812 HA 0.17 0.02 0.37 -0.75 4.56 4.36 1deeH1 TYR 2812 HB2 0.06 0.06 0.12 -0.04 3.06 3.26 1deeH1 TYR 2812 HB3 0.05 -0.02 0.03 -0.04 2.98 3.00 1deeH1 TYR 2812 HD2 0.07 0.01 -0.02 -0.04 7.15 7.16 1deeH1 TYR 2812 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 1deeH1 GLU 2813 H 0.10 0.31 -0.64 -0.55 8.60 7.82 1deeH1 GLU 2813 HA 0.05 0.06 0.50 -0.75 4.29 4.14 1deeH1 GLU 2813 HB2 0.04 0.22 0.16 -0.04 2.09 2.47 1deeH1 GLU 2813 HB3 -0.01 0.02 0.16 -0.04 1.99 2.12 1deeH1 GLU 2813 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1deeH1 GLU 2813 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.20 1deeH1 ILE 2814 H -0.05 0.70 0.11 -0.55 8.25 8.46 1deeH1 ILE 2814 HA -0.10 -0.01 0.37 -0.75 4.18 3.69 1deeH1 ILE 2814 HB -0.19 0.08 0.13 -0.04 1.89 1.88 1deeH1 ILE 2814 HG12 -0.20 -0.06 0.03 -0.04 1.49 1.21 1deeH1 ILE 2814 HG13 -0.10 0.14 0.10 -0.04 1.21 1.31 1deeH1 ILE 2814 HG23 -0.10 -0.03 -0.10 -0.04 0.93 0.67 1deeH1 ILE 2814 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.58 1deeH1 LEU 2815 H -0.09 0.71 -0.11 -0.55 8.37 8.32 1deeH1 LEU 2815 HA -0.07 -0.03 0.33 -0.75 4.35 3.83 1deeH1 LEU 2815 HB2 0.04 0.25 0.09 -0.04 1.64 1.98 1deeH1 LEU 2815 HB3 0.12 0.02 -0.13 -0.04 1.64 1.62 1deeH1 LEU 2815 HG -0.15 -0.04 -0.02 -0.04 1.64 1.39 1deeH1 LEU 2815 HD13 0.35 -0.02 -0.07 -0.04 0.93 1.16 1deeH1 LEU 2815 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 1deeH1 ASN 2816 H 0.01 0.28 -0.98 -0.55 8.53 7.30 1deeH1 ASN 2816 HA 0.02 0.11 0.82 -0.75 4.76 4.96 1deeH1 ASN 2816 HB2 0.05 0.35 0.20 -0.04 2.88 3.44 1deeH1 ASN 2816 HB3 0.02 -0.09 0.17 -0.04 2.79 2.84 1deeH1 ASN 2816 HD21 0.04 -0.10 -0.02 -0.04 7.03 6.91 1deeH1 ASN 2816 HD22 0.08 0.02 -0.20 -0.04 7.74 7.60 1deeH1 MET 2817 H -0.02 0.52 -0.25 -0.55 8.47 8.16 1deeH1 MET 2817 HA -0.02 0.15 0.87 -0.75 4.52 4.76 1deeH1 MET 2817 HB2 -0.06 0.17 0.21 -0.04 2.15 2.43 1deeH1 MET 2817 HB3 -0.05 -0.20 0.02 -0.04 2.03 1.77 1deeH1 MET 2817 HG2 -0.05 -0.02 0.00 -0.04 2.63 2.52 1deeH1 MET 2817 HG3 -0.05 0.20 -0.14 -0.04 2.56 2.53 1deeH1 MET 2817 HE3 -0.12 0.01 -0.25 -0.04 2.10 1.70 1deeH1 PRO 2818 HA -0.00 0.11 0.49 -0.51 4.44 4.53 1deeH1 PRO 2818 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 1deeH1 PRO 2818 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1deeH1 PRO 2818 HG2 -0.01 -0.11 0.14 -0.04 2.03 2.01 1deeH1 PRO 2818 HG3 -0.01 0.04 0.10 -0.04 2.03 2.13 1deeH1 PRO 2818 HD2 -0.02 0.04 0.32 -0.04 3.68 3.98 1deeH1 PRO 2818 HD3 -0.01 0.37 0.29 -0.04 3.65 4.26 1deeH1 ASN 2819 H -0.01 0.08 -0.02 -0.55 8.53 8.03 1deeH1 ASN 2819 HA -0.00 0.16 0.59 -0.75 4.76 4.76 1deeH1 ASN 2819 HB2 -0.01 -0.01 -0.00 -0.04 2.88 2.82 1deeH1 ASN 2819 HB3 -0.00 0.06 -0.19 -0.04 2.79 2.62 1deeH1 ASN 2819 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 1deeH1 ASN 2819 HD22 -0.01 0.07 -0.04 -0.04 7.74 7.72 1deeH1 LEU 2820 H -0.01 0.08 -0.39 -0.55 8.37 7.51 1deeH1 LEU 2820 HA 0.03 0.04 0.54 -0.75 4.35 4.20 1deeH1 LEU 2820 HB2 0.00 0.18 -0.02 -0.04 1.64 1.75 1deeH1 LEU 2820 HB3 0.05 -0.10 -0.03 -0.04 1.64 1.53 1deeH1 LEU 2820 HG -0.05 -0.05 -0.04 -0.04 1.64 1.47 1deeH1 LEU 2820 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.78 1deeH1 LEU 2820 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1deeH1 ASN 2821 H 0.03 0.03 0.16 -0.55 8.53 8.21 1deeH1 ASN 2821 HA 0.01 0.28 0.71 -0.75 4.76 5.01 1deeH1 ASN 2821 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 1deeH1 ASN 2821 HB3 0.01 0.17 0.10 -0.04 2.79 3.03 1deeH1 ASN 2821 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1deeH1 ASN 2821 HD22 0.02 0.15 0.07 -0.04 7.74 7.93 1deeH1 GLU 2822 H 0.01 0.23 0.15 -0.55 8.60 8.43 1deeH1 GLU 2822 HA 0.00 0.14 0.32 -0.75 4.29 4.00 1deeH1 GLU 2822 HB2 0.00 -0.00 0.18 -0.04 2.09 2.23 1deeH1 GLU 2822 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 1deeH1 GLU 2822 HG2 0.00 0.08 0.07 -0.04 2.34 2.45 1deeH1 GLU 2822 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 1deeH1 ALA 2823 H 0.00 0.10 -0.21 -0.55 8.40 7.75 1deeH1 ALA 2823 HA -0.01 0.09 0.35 -0.75 4.34 4.01 1deeH1 ALA 2823 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1deeH1 GLN 2824 H 0.02 0.25 -0.23 -0.55 8.47 7.96 1deeH1 GLN 2824 HA -0.02 0.07 0.54 -0.75 4.36 4.20 1deeH1 GLN 2824 HB2 0.09 0.09 0.15 -0.04 2.15 2.43 1deeH1 GLN 2824 HB3 0.22 0.02 0.04 -0.04 2.02 2.26 1deeH1 GLN 2824 HG2 0.03 0.04 0.03 -0.04 2.40 2.45 1deeH1 GLN 2824 HG3 0.02 -0.09 0.05 -0.04 2.39 2.33 1deeH1 GLN 2824 HE21 0.05 0.09 0.02 -0.04 6.97 7.09 1deeH1 GLN 2824 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 1deeH1 ARG 2825 H 0.04 0.53 -0.13 -0.55 8.46 8.35 1deeH1 ARG 2825 HA 0.08 0.04 0.35 -0.75 4.34 4.06 1deeH1 ARG 2825 HB2 0.01 0.08 -0.08 -0.04 1.90 1.87 1deeH1 ARG 2825 HB3 -0.01 0.05 0.05 -0.04 1.80 1.86 1deeH1 ARG 2825 HG2 -0.09 -0.09 -0.22 -0.04 1.67 1.23 1deeH1 ARG 2825 HG3 -0.05 0.09 -0.14 -0.04 1.67 1.52 1deeH1 ARG 2825 HD2 -0.02 -0.08 -0.04 -0.04 3.22 3.03 1deeH1 ARG 2825 HD3 -0.04 0.04 0.04 -0.04 3.22 3.22 1deeH1 ASN 2826 H -0.01 0.54 -0.13 -0.55 8.53 8.38 1deeH1 ASN 2826 HA -0.06 0.08 0.50 -0.75 4.76 4.52 1deeH1 ASN 2826 HB2 -0.02 0.06 0.03 -0.04 2.88 2.91 1deeH1 ASN 2826 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.74 1deeH1 ASN 2826 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 1deeH1 ASN 2826 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.59 1deeH1 GLY 2827 H -0.03 0.28 -0.47 -0.55 8.43 7.66 1deeH1 GLY 2827 HA2 -0.09 0.05 0.54 -0.51 4.01 4.00 1deeH1 GLY 2827 HA3 -0.16 0.10 0.36 -0.51 4.01 3.80 1deeH1 PHE 2828 H 0.01 0.69 0.02 -0.55 8.34 8.50 1deeH1 PHE 2828 HA -0.04 -0.00 0.35 -0.75 4.62 4.18 1deeH1 PHE 2828 HB2 -0.08 0.15 0.12 -0.04 3.15 3.31 1deeH1 PHE 2828 HB3 -0.07 -0.03 -0.02 -0.04 3.06 2.90 1deeH1 PHE 2828 HD2 -0.03 0.07 0.01 -0.04 7.28 7.28 1deeH1 PHE 2828 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 1deeH1 PHE 2828 HZ -0.02 0.05 -0.21 -0.04 7.32 7.10 1deeH1 ILE 2829 H -0.01 0.27 -0.59 -0.55 8.25 7.38 1deeH1 ILE 2829 HA -0.10 0.02 0.53 -0.75 4.18 3.89 1deeH1 ILE 2829 HB -0.14 0.05 0.14 -0.04 1.89 1.90 1deeH1 ILE 2829 HG12 -0.87 -0.07 0.01 -0.04 1.49 0.51 1deeH1 ILE 2829 HG13 -0.27 0.05 -0.03 -0.04 1.21 0.92 1deeH1 ILE 2829 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.70 1deeH1 ILE 2829 HD13 -0.56 -0.01 -0.11 -0.04 0.88 0.17 1deeH1 GLN 2830 H -0.03 0.47 -0.25 -0.55 8.47 8.12 1deeH1 GLN 2830 HA 0.02 0.02 0.40 -0.75 4.36 4.04 1deeH1 GLN 2830 HB2 -0.04 0.19 0.31 -0.04 2.15 2.58 1deeH1 GLN 2830 HB3 -0.02 -0.04 0.00 -0.04 2.02 1.91 1deeH1 GLN 2830 HG2 -0.01 0.03 0.07 -0.04 2.40 2.45 1deeH1 GLN 2830 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 1deeH1 GLN 2830 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1deeH1 GLN 2830 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1deeH1 SER 2831 H -0.01 0.39 -0.33 -0.55 8.46 7.97 1deeH1 SER 2831 HA 0.01 0.03 0.40 -0.75 4.49 4.17 1deeH1 SER 2831 HB2 0.05 0.19 0.07 -0.04 3.95 4.22 1deeH1 SER 2831 HB3 0.03 -0.06 -0.07 -0.04 3.93 3.79 1deeH1 LEU 2832 H 0.05 0.44 -0.19 -0.55 8.37 8.12 1deeH1 LEU 2832 HA 0.06 -0.06 0.25 -0.75 4.35 3.84 1deeH1 LEU 2832 HB2 0.08 0.15 0.08 -0.04 1.64 1.91 1deeH1 LEU 2832 HB3 0.10 -0.05 -0.00 -0.04 1.64 1.65 1deeH1 LEU 2832 HG 0.04 0.25 0.04 -0.04 1.64 1.92 1deeH1 LEU 2832 HD13 0.01 0.02 -0.10 -0.04 0.93 0.81 1deeH1 LEU 2832 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.87 1deeH1 LYS 2833 H 0.06 0.40 -0.52 -0.55 8.42 7.80 1deeH1 LYS 2833 HA 0.06 0.02 0.57 -0.75 4.32 4.22 1deeH1 LYS 2833 HB2 0.08 -0.01 0.07 -0.04 1.87 1.98 1deeH1 LYS 2833 HB3 0.05 0.17 0.19 -0.04 1.79 2.15 1deeH1 LYS 2833 HG2 0.04 0.01 -0.13 -0.04 1.46 1.33 1deeH1 LYS 2833 HG3 0.04 -0.05 0.03 -0.04 1.46 1.45 1deeH1 LYS 2833 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1deeH1 LYS 2833 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1deeH1 LYS 2833 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1deeH1 LYS 2833 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 1deeH1 ASP 2834 H 0.03 0.50 -0.01 -0.55 8.40 8.38 1deeH1 ASP 2834 HA 0.03 -0.00 0.34 -0.75 4.63 4.23 1deeH1 ASP 2834 HB2 0.02 0.01 0.20 -0.04 2.71 2.89 1deeH1 ASP 2834 HB3 0.01 -0.08 -0.04 -0.04 2.70 2.56 1deeH1 ASP 2835 H 0.04 0.54 -0.27 -0.55 8.40 8.16 1deeH1 ASP 2835 HA 0.04 0.11 0.52 -0.75 4.63 4.55 1deeH1 ASP 2835 HB2 0.02 0.14 -0.18 -0.04 2.71 2.66 1deeH1 ASP 2835 HB3 0.03 -0.02 0.09 -0.04 2.70 2.75 1deeH1 PRO 2836 HA 0.06 0.06 0.39 -0.51 4.44 4.44 1deeH1 PRO 2836 HB2 0.13 -0.11 0.06 -0.04 2.28 2.32 1deeH1 PRO 2836 HB3 0.08 0.20 0.19 -0.04 2.02 2.45 1deeH1 PRO 2836 HG2 0.13 -0.07 0.04 -0.04 2.03 2.08 1deeH1 PRO 2836 HG3 0.19 0.09 0.06 -0.04 2.03 2.33 1deeH1 PRO 2836 HD2 0.07 0.12 0.01 -0.04 3.68 3.84 1deeH1 PRO 2836 HD3 0.07 0.43 -0.06 -0.04 3.65 4.06 1deeH1 SER 2837 H 0.06 0.16 -0.51 -0.55 8.46 7.62 1deeH1 SER 2837 HA 0.05 0.03 0.44 -0.75 4.49 4.26 1deeH1 SER 2837 HB2 0.03 0.01 0.08 -0.04 3.95 4.02 1deeH1 SER 2837 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 1deeH1 GLN 2838 H 0.04 0.70 -0.14 -0.55 8.47 8.53 1deeH1 GLN 2838 HA 0.03 0.09 0.63 -0.75 4.36 4.36 1deeH1 GLN 2838 HB2 0.04 0.27 0.06 -0.04 2.15 2.48 1deeH1 GLN 2838 HB3 0.04 -0.13 0.11 -0.04 2.02 1.99 1deeH1 GLN 2838 HG2 0.03 -0.06 -0.10 -0.04 2.40 2.23 1deeH1 GLN 2838 HG3 0.03 0.07 0.02 -0.04 2.39 2.47 1deeH1 GLN 2838 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1deeH1 GLN 2838 HE22 0.03 0.04 -0.02 -0.04 7.69 7.70 1deeH1 SER 2839 H 0.04 0.55 -0.45 -0.55 8.46 8.06 1deeH1 SER 2839 HA 0.04 0.04 0.29 -0.75 4.49 4.10 1deeH1 SER 2839 HB2 0.04 -0.07 -0.02 -0.04 3.95 3.85 1deeH1 SER 2839 HB3 0.03 0.11 -0.14 -0.04 3.93 3.89 1deeH1 THR 2840 H 0.03 0.16 -0.29 -0.55 8.28 7.63 1deeH1 THR 2840 HA 0.01 0.10 0.41 -0.75 4.39 4.16 1deeH1 THR 2840 HB 0.02 0.00 0.06 -0.04 4.32 4.36 1deeH1 THR 2840 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1deeH1 ASN 2841 H 0.02 0.18 -0.03 -0.55 8.53 8.16 1deeH1 ASN 2841 HA 0.02 0.07 0.52 -0.75 4.76 4.61 1deeH1 ASN 2841 HB2 0.03 0.07 0.10 -0.04 2.88 3.04 1deeH1 ASN 2841 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 1deeH1 ASN 2841 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1deeH1 ASN 2841 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1deeH1 VAL 2842 H 0.04 0.69 -0.12 -0.55 8.24 8.30 1deeH1 VAL 2842 HA 0.13 0.03 0.46 -0.75 4.13 4.00 1deeH1 VAL 2842 HB 0.06 0.06 -0.05 -0.04 2.12 2.15 1deeH1 VAL 2842 HG13 0.20 -0.01 -0.11 -0.04 0.97 1.01 1deeH1 VAL 2842 HG23 0.07 0.00 -0.13 -0.04 0.95 0.85 1deeH1 LEU 2843 H 0.01 0.52 -0.19 -0.55 8.37 8.16 1deeH1 LEU 2843 HA -0.11 0.02 0.40 -0.75 4.35 3.90 1deeH1 LEU 2843 HB2 -0.02 0.05 0.19 -0.04 1.64 1.82 1deeH1 LEU 2843 HB3 -0.02 0.12 0.26 -0.04 1.64 1.95 1deeH1 LEU 2843 HG -0.05 -0.02 -0.17 -0.04 1.64 1.37 1deeH1 LEU 2843 HD13 -0.08 -0.01 0.06 -0.04 0.93 0.87 1deeH1 LEU 2843 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 1deeH1 GLY 2844 H -0.02 0.50 -0.18 -0.55 8.43 8.18 1deeH1 GLY 2844 HA2 -0.05 0.01 0.38 -0.51 4.01 3.84 1deeH1 GLY 2844 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1deeH1 GLU 2845 H 0.01 0.54 -0.09 -0.55 8.60 8.51 1deeH1 GLU 2845 HA 0.02 0.02 0.41 -0.75 4.29 3.98 1deeH1 GLU 2845 HB2 0.28 0.09 0.13 -0.04 2.09 2.56 1deeH1 GLU 2845 HB3 0.27 -0.03 0.01 -0.04 1.99 2.19 1deeH1 GLU 2845 HG2 0.07 0.15 0.11 -0.04 2.34 2.63 1deeH1 GLU 2845 HG3 0.11 -0.03 0.02 -0.04 2.34 2.40 1deeH1 ALA 2846 H -0.44 0.49 -0.24 -0.55 8.40 7.67 1deeH1 ALA 2846 HA -1.26 -0.00 0.46 -0.75 4.34 2.79 1deeH1 ALA 2846 HB3 -1.11 0.04 0.12 -0.04 1.41 0.42 1deeH1 LYS 2847 H -0.22 0.69 -0.06 -0.55 8.42 8.28 1deeH1 LYS 2847 HA -0.12 -0.01 0.41 -0.75 4.32 3.86 1deeH1 LYS 2847 HB2 -0.10 0.05 0.10 -0.04 1.87 1.88 1deeH1 LYS 2847 HB3 -0.07 0.11 0.20 -0.04 1.79 1.98 1deeH1 LYS 2847 HG2 -0.04 -0.01 -0.07 -0.04 1.46 1.30 1deeH1 LYS 2847 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.38 1deeH1 LYS 2847 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1deeH1 LYS 2847 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1deeH1 LYS 2847 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 1deeH1 LYS 2847 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1deeH1 LYS 2848 H -0.08 0.69 -0.10 -0.55 8.42 8.38 1deeH1 LYS 2848 HA -0.02 0.00 0.36 -0.75 4.32 3.90 1deeH1 LYS 2848 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1deeH1 LYS 2848 HB3 -0.00 0.09 0.13 -0.04 1.79 1.97 1deeH1 LYS 2848 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.39 1deeH1 LYS 2848 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.47 1deeH1 LYS 2848 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1deeH1 LYS 2848 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1deeH1 LYS 2848 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1deeH1 LYS 2848 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1deeH1 LEU 2849 H -0.07 0.33 -0.49 -0.55 8.37 7.59 1deeH1 LEU 2849 HA 0.02 0.06 0.62 -0.75 4.35 4.29 1deeH1 LEU 2849 HB2 0.12 0.03 0.10 -0.04 1.64 1.85 1deeH1 LEU 2849 HB3 -0.01 0.10 0.21 -0.04 1.64 1.90 1deeH1 LEU 2849 HG 0.07 -0.01 -0.21 -0.04 1.64 1.45 1deeH1 LEU 2849 HD13 0.06 -0.01 0.04 -0.04 0.93 0.97 1deeH1 LEU 2849 HD23 0.28 -0.02 -0.01 -0.04 0.89 1.10 1deeH1 ASN 2850 H -0.08 0.76 0.09 -0.55 8.53 8.76 1deeH1 ASN 2850 HA -0.02 -0.03 0.24 -0.75 4.76 4.19 1deeH1 ASN 2850 HB2 -0.08 0.03 0.08 -0.04 2.88 2.87 1deeH1 ASN 2850 HB3 -0.06 0.10 0.13 -0.04 2.79 2.91 1deeH1 ASN 2850 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.91 1deeH1 ASN 2850 HD22 -0.03 0.09 -0.16 -0.04 7.74 7.60 1deeH1 GLU 2851 H -0.03 0.51 -0.32 -0.55 8.60 8.22 1deeH1 GLU 2851 HA -0.02 -0.02 0.31 -0.75 4.29 3.81 1deeH1 GLU 2851 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1deeH1 GLU 2851 HB3 -0.02 0.10 0.09 -0.04 1.99 2.12 1deeH1 GLU 2851 HG2 -0.01 0.06 -0.42 -0.04 2.34 1.92 1deeH1 GLU 2851 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.19 1deeH1 SER 2852 H -0.01 0.27 -0.24 -0.55 8.46 7.93 1deeH1 SER 2852 HA -0.00 0.05 0.40 -0.75 4.49 4.19 1deeH1 SER 2852 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1deeH1 SER 2852 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 1deeH1 GLN 2853 H 0.00 0.47 -0.13 -0.55 8.47 8.27 1deeH1 GLN 2853 HA 0.00 0.06 0.54 -0.75 4.36 4.20 1deeH1 GLN 2853 HB2 0.01 0.02 0.00 -0.04 2.15 2.14 1deeH1 GLN 2853 HB3 0.01 -0.03 0.17 -0.04 2.02 2.13 1deeH1 GLN 2853 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1deeH1 GLN 2853 HG3 0.02 0.11 0.03 -0.04 2.39 2.51 1deeH1 GLN 2853 HE21 0.03 -0.26 0.09 -0.04 6.97 6.79 1deeH1 GLN 2853 HE22 0.02 0.29 -0.04 -0.04 7.69 7.91 1deeH1 ALA 2854 H -0.00 0.30 -0.69 -0.55 8.40 7.47 1deeH1 ALA 2854 HA -0.00 -0.03 0.51 -0.75 4.34 4.06 1deeH1 ALA 2854 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1deeH1 PRO 2855 HA -0.00 0.12 0.47 -0.51 4.44 4.52 1deeH1 PRO 2855 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 1deeH1 PRO 2855 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 1deeH1 PRO 2855 HG2 -0.00 -0.21 0.15 -0.04 2.03 1.93 1deeH1 PRO 2855 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 1deeH1 PRO 2855 HD2 -0.00 -0.01 0.26 -0.04 3.68 3.89 1deeH1 PRO 2855 HD3 -0.00 0.40 0.36 -0.04 3.65 4.37 1deeH1 LYS 2856 H -0.00 0.06 -0.07 -0.55 8.42 7.85 1deeH1 LYS 2856 HA -0.00 0.02 0.13 -0.75 4.32 3.71 1deeH1 LYS 2856 HB2 -0.00 0.03 -0.18 -0.04 1.87 1.67 1deeH1 LYS 2856 HB3 -0.00 0.36 0.36 -0.04 1.79 2.47 1deeH1 LYS 2856 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.45 1deeH1 LYS 2856 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 1deeH1 LYS 2856 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1deeH1 LYS 2856 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1deeH1 LYS 2856 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1deeH1 LYS 2856 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95