============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 -0.870 0.825 -5.956 -99.200 -91.000 PHE 16 1.000 -4.226 -0.620 -7.473 -99.200 -91.000 HIS 22 0.900 -5.778 4.389 -10.014 -99.200 -91.000 HIS 40 0.900 -10.333 -0.241 1.578 -99.200 -91.000 PHE 55 1.000 -0.066 -4.903 -2.286 -99.200 -91.000 TRP 74 1.040 8.585 -1.254 5.413 -99.200 -91.000 TRP6 74 1.020 10.118 -1.084 3.626 -99.200 -91.000 TYR 82 0.840 3.305 6.336 9.017 -99.200 -91.000 PHE 92 1.000 2.205 -0.233 -1.835 -99.200 -91.000 HIS 97 0.900 15.608 -1.657 -3.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ax5A17 MET 1 HA -0.00 -0.05 0.21 -0.75 4.52 3.93 2ax5A17 MET 1 HB2 -0.00 0.01 0.03 -0.04 2.15 2.15 2ax5A17 MET 1 HB3 0.00 -0.01 0.10 -0.04 2.03 2.08 2ax5A17 MET 1 HG2 0.00 0.01 -0.01 -0.04 2.63 2.59 2ax5A17 MET 1 HG3 0.00 0.01 -0.02 -0.04 2.56 2.51 2ax5A17 MET 1 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.00 2ax5A17 VAL 2 H -0.00 0.12 0.18 -0.55 8.24 7.99 2ax5A17 VAL 2 HA 0.01 0.23 0.84 -0.75 4.13 4.45 2ax5A17 VAL 2 HB 0.02 -0.11 0.12 -0.04 2.12 2.11 2ax5A17 VAL 2 HG13 -0.00 0.06 -0.13 -0.04 0.97 0.86 2ax5A17 VAL 2 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 2ax5A17 ASN 3 H 0.02 0.06 0.10 -0.55 8.53 8.17 2ax5A17 ASN 3 HA 0.04 0.26 0.68 -0.75 4.76 5.00 2ax5A17 ASN 3 HB2 0.04 0.01 0.02 -0.04 2.88 2.91 2ax5A17 ASN 3 HB3 0.03 0.13 -0.11 -0.04 2.79 2.80 2ax5A17 ASN 3 HD21 0.02 -0.07 -0.39 -0.04 7.03 6.55 2ax5A17 ASN 3 HD22 0.01 0.08 -0.08 -0.04 7.74 7.71 2ax5A17 VAL 4 H 0.06 0.50 0.26 -0.55 8.24 8.51 2ax5A17 VAL 4 HA 0.03 0.13 1.03 -0.75 4.13 4.57 2ax5A17 VAL 4 HB 0.03 0.12 -0.03 -0.04 2.12 2.19 2ax5A17 VAL 4 HG13 0.04 -0.04 -0.04 -0.04 0.97 0.89 2ax5A17 VAL 4 HG23 0.07 -0.02 0.06 -0.04 0.95 1.03 2ax5A17 LYS 5 H 0.02 0.37 0.24 -0.55 8.42 8.49 2ax5A17 LYS 5 HA 0.04 0.08 0.74 -0.75 4.32 4.43 2ax5A17 LYS 5 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 2ax5A17 LYS 5 HB3 -0.00 -0.00 0.20 -0.04 1.79 1.94 2ax5A17 LYS 5 HG2 -0.01 -0.03 -0.17 -0.04 1.46 1.20 2ax5A17 LYS 5 HG3 0.01 0.04 -0.10 -0.04 1.46 1.37 2ax5A17 LYS 5 HD2 0.00 0.00 -0.09 -0.04 1.69 1.57 2ax5A17 LYS 5 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 2ax5A17 LYS 5 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2ax5A17 LYS 5 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2ax5A17 VAL 6 H 0.03 0.50 0.34 -0.55 8.24 8.57 2ax5A17 VAL 6 HA -0.17 0.38 1.05 -0.75 4.13 4.64 2ax5A17 VAL 6 HB -0.17 0.07 0.05 -0.04 2.12 2.03 2ax5A17 VAL 6 HG13 -0.59 -0.02 -0.19 -0.04 0.97 0.13 2ax5A17 VAL 6 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.75 2ax5A17 GLU 7 H -0.27 0.36 0.33 -0.55 8.60 8.47 2ax5A17 GLU 7 HA -0.07 0.22 1.27 -0.75 4.29 4.96 2ax5A17 GLU 7 HB2 -0.10 -0.10 0.29 -0.04 2.09 2.13 2ax5A17 GLU 7 HB3 -0.05 0.05 0.08 -0.04 1.99 2.03 2ax5A17 GLU 7 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.19 2ax5A17 GLU 7 HG3 -0.04 0.04 -0.15 -0.04 2.34 2.15 2ax5A17 PHE 8 H 0.04 0.22 0.08 -0.55 8.34 8.13 2ax5A17 PHE 8 HA 0.00 0.14 0.82 -0.75 4.62 4.83 2ax5A17 PHE 8 HB2 -0.23 0.15 0.01 -0.04 3.15 3.04 2ax5A17 PHE 8 HB3 -0.25 -0.21 -0.13 -0.04 3.06 2.42 2ax5A17 PHE 8 HD2 -0.38 0.00 -0.06 -0.04 7.28 6.80 2ax5A17 PHE 8 HE2 -0.58 0.03 -0.10 -0.04 7.38 6.70 2ax5A17 PHE 8 HZ -0.12 0.01 -0.11 -0.04 7.32 7.06 2ax5A17 LEU 9 H 0.12 0.67 0.53 -0.55 8.37 9.15 2ax5A17 LEU 9 HA 0.06 0.15 0.81 -0.75 4.35 4.61 2ax5A17 LEU 9 HB2 0.05 -0.05 0.10 -0.04 1.64 1.70 2ax5A17 LEU 9 HB3 0.04 -0.02 0.07 -0.04 1.64 1.68 2ax5A17 LEU 9 HG 0.03 0.19 -0.16 -0.04 1.64 1.67 2ax5A17 LEU 9 HD13 0.01 0.03 -0.33 -0.04 0.93 0.60 2ax5A17 LEU 9 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2ax5A17 GLY 10 H 0.04 0.23 0.12 -0.55 8.43 8.27 2ax5A17 GLY 10 HA2 0.03 0.09 0.39 -0.51 4.01 4.02 2ax5A17 GLY 10 HA3 0.04 0.25 0.85 -0.51 4.01 4.63 2ax5A17 GLY 11 H 0.03 0.24 0.27 -0.55 8.43 8.43 2ax5A17 GLY 11 HA2 0.01 0.23 0.88 -0.51 4.01 4.62 2ax5A17 GLY 11 HA3 0.01 0.14 0.31 -0.51 4.01 3.97 2ax5A17 LEU 12 H 0.01 0.15 0.06 -0.55 8.37 8.04 2ax5A17 LEU 12 HA -0.13 0.14 0.38 -0.75 4.35 3.99 2ax5A17 LEU 12 HB2 0.05 0.00 0.14 -0.04 1.64 1.79 2ax5A17 LEU 12 HB3 -0.39 0.06 -0.05 -0.04 1.64 1.21 2ax5A17 LEU 12 HG -0.10 0.00 0.05 -0.04 1.64 1.54 2ax5A17 LEU 12 HD13 -0.04 0.02 0.03 -0.04 0.93 0.89 2ax5A17 LEU 12 HD23 -0.94 0.02 -0.01 -0.04 0.89 -0.08 2ax5A17 ASP 13 H 0.00 0.06 -0.55 -0.55 8.40 7.36 2ax5A17 ASP 13 HA -0.02 0.14 0.34 -0.75 4.63 4.33 2ax5A17 ASP 13 HB2 0.05 -0.07 -0.31 -0.04 2.71 2.34 2ax5A17 ASP 13 HB3 0.06 0.28 -0.25 -0.04 2.70 2.76 2ax5A17 ALA 14 H 0.00 0.13 -0.52 -0.55 8.40 7.47 2ax5A17 ALA 14 HA 0.02 0.03 0.41 -0.75 4.34 4.04 2ax5A17 ALA 14 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2ax5A17 ILE 15 H -0.01 0.28 -0.24 -0.55 8.25 7.74 2ax5A17 ILE 15 HA -0.03 0.11 0.53 -0.75 4.18 4.03 2ax5A17 ILE 15 HB -0.03 0.03 0.07 -0.04 1.89 1.92 2ax5A17 ILE 15 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.43 2ax5A17 ILE 15 HG13 -0.02 -0.01 0.00 -0.04 1.21 1.14 2ax5A17 ILE 15 HG23 -0.08 -0.01 0.02 -0.04 0.93 0.82 2ax5A17 ILE 15 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 2ax5A17 PHE 16 H 0.09 0.36 -0.13 -0.55 8.34 8.11 2ax5A17 PHE 16 HA -0.26 0.07 0.44 -0.75 4.62 4.11 2ax5A17 PHE 16 HB2 -0.27 0.07 0.19 -0.04 3.15 3.10 2ax5A17 PHE 16 HB3 -0.18 -0.01 0.01 -0.04 3.06 2.84 2ax5A17 PHE 16 HD2 -0.55 0.02 -0.05 -0.04 7.28 6.67 2ax5A17 PHE 16 HE2 -0.48 -0.01 -0.08 -0.04 7.38 6.77 2ax5A17 PHE 16 HZ -0.34 -0.04 -0.07 -0.04 7.32 6.84 2ax5A17 GLY 17 H 0.15 0.13 0.07 -0.55 8.43 8.24 2ax5A17 GLY 17 HA2 0.03 0.14 0.28 -0.51 4.01 3.95 2ax5A17 GLY 17 HA3 0.11 0.04 0.37 -0.51 4.01 4.02 2ax5A17 LYS 18 H 0.06 0.49 0.18 -0.55 8.42 8.60 2ax5A17 LYS 18 HA 0.04 -0.03 0.16 -0.75 4.32 3.74 2ax5A17 LYS 18 HB2 0.04 0.17 -0.13 -0.04 1.87 1.91 2ax5A17 LYS 18 HB3 0.03 -0.06 0.19 -0.04 1.79 1.91 2ax5A17 LYS 18 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 2ax5A17 LYS 18 HG3 0.02 0.04 -0.14 -0.04 1.46 1.33 2ax5A17 LYS 18 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2ax5A17 LYS 18 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2ax5A17 LYS 18 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.95 2ax5A17 LYS 18 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2ax5A17 GLN 19 H 0.13 0.07 -0.28 -0.55 8.47 7.84 2ax5A17 GLN 19 HA 0.02 0.16 0.97 -0.75 4.36 4.76 2ax5A17 GLN 19 HB2 0.19 -0.04 -0.06 -0.04 2.15 2.19 2ax5A17 GLN 19 HB3 -0.15 0.11 -0.06 -0.04 2.02 1.88 2ax5A17 GLN 19 HG2 -0.04 -0.00 0.05 -0.04 2.40 2.37 2ax5A17 GLN 19 HG3 0.04 0.16 -0.11 -0.04 2.39 2.44 2ax5A17 GLN 19 HE21 -0.12 -0.10 0.09 -0.04 6.97 6.80 2ax5A17 GLN 19 HE22 -0.18 -0.04 0.07 -0.04 7.69 7.49 2ax5A17 ARG 20 H 0.02 0.20 0.13 -0.55 8.46 8.26 2ax5A17 ARG 20 HA 0.06 0.26 0.51 -0.75 4.34 4.41 2ax5A17 ARG 20 HB2 0.02 -0.00 0.15 -0.04 1.90 2.02 2ax5A17 ARG 20 HB3 0.01 0.00 -0.01 -0.04 1.80 1.77 2ax5A17 ARG 20 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 2ax5A17 ARG 20 HG3 0.03 0.15 0.14 -0.04 1.67 1.95 2ax5A17 ARG 20 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2ax5A17 ARG 20 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2ax5A17 VAL 21 H -0.01 0.09 -0.18 -0.55 8.24 7.60 2ax5A17 VAL 21 HA 0.03 0.18 1.14 -0.75 4.13 4.73 2ax5A17 VAL 21 HB -0.01 -0.02 -0.10 -0.04 2.12 1.95 2ax5A17 VAL 21 HG13 -0.04 -0.01 0.02 -0.04 0.97 0.91 2ax5A17 VAL 21 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 2ax5A17 HIS 22 H 0.15 0.76 0.33 -0.55 8.41 9.11 2ax5A17 HIS 22 HA 0.12 0.11 0.77 -0.75 4.63 4.87 2ax5A17 HIS 22 HB2 0.29 -0.07 -0.16 -0.04 3.26 3.29 2ax5A17 HIS 22 HB3 0.37 0.07 -0.11 -0.04 3.20 3.47 2ax5A17 HIS 22 HD2 0.20 -0.05 -0.14 -0.04 6.97 6.94 2ax5A17 HIS 22 HE1 0.07 0.00 0.02 -0.04 7.75 7.79 2ax5A17 LYS 23 H 0.28 0.15 0.16 -0.55 8.42 8.45 2ax5A17 LYS 23 HA 0.13 0.13 0.80 -0.75 4.32 4.63 2ax5A17 LYS 23 HB2 0.10 -0.02 0.05 -0.04 1.87 1.96 2ax5A17 LYS 23 HB3 0.13 0.02 0.05 -0.04 1.79 1.94 2ax5A17 LYS 23 HG2 0.09 0.02 -0.18 -0.04 1.46 1.34 2ax5A17 LYS 23 HG3 0.08 0.03 -0.16 -0.04 1.46 1.37 2ax5A17 LYS 23 HD2 0.05 0.00 -0.13 -0.04 1.69 1.57 2ax5A17 LYS 23 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 2ax5A17 LYS 23 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 2ax5A17 LYS 23 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.94 2ax5A17 ILE 24 H 0.13 0.56 0.35 -0.55 8.25 8.74 2ax5A17 ILE 24 HA 0.18 0.22 0.93 -0.75 4.18 4.75 2ax5A17 ILE 24 HB 0.17 -0.07 0.05 -0.04 1.89 2.00 2ax5A17 ILE 24 HG12 0.26 0.05 -0.25 -0.04 1.49 1.50 2ax5A17 ILE 24 HG13 0.32 -0.05 -0.11 -0.04 1.21 1.33 2ax5A17 ILE 24 HG23 0.26 0.00 -0.11 -0.04 0.93 1.04 2ax5A17 ILE 24 HD13 0.42 0.05 -0.17 -0.04 0.88 1.15 2ax5A17 LYS 25 H 0.17 0.29 0.08 -0.55 8.42 8.40 2ax5A17 LYS 25 HA 0.04 0.01 0.76 -0.75 4.32 4.37 2ax5A17 LYS 25 HB2 0.06 0.03 -0.13 -0.04 1.87 1.78 2ax5A17 LYS 25 HB3 0.07 0.03 0.08 -0.04 1.79 1.94 2ax5A17 LYS 25 HG2 0.00 -0.23 0.12 -0.04 1.46 1.31 2ax5A17 LYS 25 HG3 0.02 0.10 0.09 -0.04 1.46 1.64 2ax5A17 LYS 25 HD2 0.00 0.03 -0.47 -0.04 1.69 1.21 2ax5A17 LYS 25 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.51 2ax5A17 LYS 25 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 2ax5A17 LYS 25 HE3 0.04 0.02 -0.06 -0.04 2.99 2.96 2ax5A17 MET 26 H -0.08 0.04 0.07 -0.55 8.47 7.95 2ax5A17 MET 26 HA -1.28 0.20 0.67 -0.75 4.52 3.35 2ax5A17 MET 26 HB2 -0.20 -0.04 -0.02 -0.04 2.15 1.85 2ax5A17 MET 26 HB3 -0.15 -0.07 -0.04 -0.04 2.03 1.73 2ax5A17 MET 26 HG2 -0.22 0.08 -0.23 -0.04 2.63 2.22 2ax5A17 MET 26 HG3 -0.69 0.02 0.01 -0.04 2.56 1.86 2ax5A17 MET 26 HE3 0.08 0.02 -0.04 -0.04 2.10 2.12 2ax5A17 ASP 27 H -0.08 -0.11 0.04 -0.55 8.40 7.70 2ax5A17 ASP 27 HA -0.03 0.12 0.35 -0.75 4.63 4.31 2ax5A17 ASP 27 HB2 -0.03 -0.06 -0.35 -0.04 2.71 2.22 2ax5A17 ASP 27 HB3 -0.03 0.12 0.25 -0.04 2.70 3.00 2ax5A17 LYS 28 H -0.03 0.07 -0.00 -0.55 8.42 7.91 2ax5A17 LYS 28 HA -0.02 0.22 0.74 -0.75 4.32 4.50 2ax5A17 LYS 28 HB2 -0.04 -0.03 -0.35 -0.04 1.87 1.41 2ax5A17 LYS 28 HB3 -0.02 -0.11 -0.01 -0.04 1.79 1.61 2ax5A17 LYS 28 HG2 -0.01 0.07 0.05 -0.04 1.46 1.53 2ax5A17 LYS 28 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.34 2ax5A17 LYS 28 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.57 2ax5A17 LYS 28 HD3 -0.00 -0.07 -0.15 -0.04 1.68 1.42 2ax5A17 LYS 28 HE2 -0.00 0.04 -0.44 -0.04 2.99 2.54 2ax5A17 LYS 28 HE3 0.00 0.03 -0.07 -0.04 2.99 2.90 2ax5A17 GLU 29 H -0.01 0.13 0.11 -0.55 8.60 8.27 2ax5A17 GLU 29 HA -0.01 0.19 0.45 -0.75 4.29 4.17 2ax5A17 GLU 29 HB2 -0.00 -0.03 -0.36 -0.04 2.09 1.66 2ax5A17 GLU 29 HB3 -0.01 -0.06 -0.03 -0.04 1.99 1.86 2ax5A17 GLU 29 HG2 -0.00 0.25 0.18 -0.04 2.34 2.72 2ax5A17 GLU 29 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.29 2ax5A17 ASP 30 H -0.01 0.15 0.11 -0.55 8.40 8.11 2ax5A17 ASP 30 HA -0.01 0.15 0.70 -0.75 4.63 4.71 2ax5A17 ASP 30 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 2ax5A17 ASP 30 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.67 2ax5A17 PRO 31 HA -0.02 0.15 0.40 -0.51 4.44 4.45 2ax5A17 PRO 31 HB2 -0.01 0.01 0.21 -0.04 2.28 2.45 2ax5A17 PRO 31 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 2ax5A17 PRO 31 HG2 -0.01 0.06 0.08 -0.04 2.03 2.11 2ax5A17 PRO 31 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2ax5A17 PRO 31 HD2 -0.01 0.08 0.05 -0.04 3.68 3.76 2ax5A17 PRO 31 HD3 -0.01 0.06 0.23 -0.04 3.65 3.89 2ax5A17 VAL 32 H -0.01 0.73 -0.25 -0.55 8.24 8.16 2ax5A17 VAL 32 HA 0.01 0.10 0.71 -0.75 4.13 4.20 2ax5A17 VAL 32 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 2ax5A17 VAL 32 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 2ax5A17 VAL 32 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.62 2ax5A17 THR 33 H 0.03 0.13 0.13 -0.55 8.28 8.02 2ax5A17 THR 33 HA 0.04 0.31 0.52 -0.75 4.39 4.51 2ax5A17 THR 33 HB 0.07 -0.01 0.02 -0.04 4.32 4.36 2ax5A17 THR 33 HG23 0.04 0.03 -0.16 -0.04 1.22 1.08 2ax5A17 VAL 34 H 0.15 0.72 0.23 -0.55 8.24 8.80 2ax5A17 VAL 34 HA 0.13 -0.01 0.39 -0.75 4.13 3.89 2ax5A17 VAL 34 HB 0.30 0.15 0.13 -0.04 2.12 2.65 2ax5A17 VAL 34 HG13 0.13 0.01 0.12 -0.04 0.97 1.19 2ax5A17 VAL 34 HG23 0.06 -0.03 0.00 -0.04 0.95 0.95 2ax5A17 GLY 35 H 0.09 0.23 -0.19 -0.55 8.43 8.01 2ax5A17 GLY 35 HA2 0.07 0.07 0.34 -0.51 4.01 3.98 2ax5A17 GLY 35 HA3 0.06 0.06 0.24 -0.51 4.01 3.87 2ax5A17 ASP 36 H 0.07 0.41 -0.55 -0.55 8.40 7.78 2ax5A17 ASP 36 HA 0.07 0.09 0.42 -0.75 4.63 4.46 2ax5A17 ASP 36 HB2 0.05 0.15 0.10 -0.04 2.71 2.97 2ax5A17 ASP 36 HB3 0.05 -0.02 -0.11 -0.04 2.70 2.58 2ax5A17 LEU 37 H 0.10 0.31 -0.15 -0.55 8.37 8.09 2ax5A17 LEU 37 HA 0.15 -0.00 0.32 -0.75 4.35 4.06 2ax5A17 LEU 37 HB2 0.11 0.01 0.12 -0.04 1.64 1.84 2ax5A17 LEU 37 HB3 0.16 0.07 0.07 -0.04 1.64 1.90 2ax5A17 LEU 37 HG 0.12 0.02 -0.07 -0.04 1.64 1.67 2ax5A17 LEU 37 HD13 0.23 -0.00 -0.17 -0.04 0.93 0.95 2ax5A17 LEU 37 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 2ax5A17 ILE 38 H 0.16 0.43 -0.17 -0.55 8.25 8.12 2ax5A17 ILE 38 HA 0.35 0.03 0.32 -0.75 4.18 4.12 2ax5A17 ILE 38 HB 0.10 0.10 0.00 -0.04 1.89 2.06 2ax5A17 ILE 38 HG12 0.36 -0.02 -0.04 -0.04 1.49 1.75 2ax5A17 ILE 38 HG13 0.21 0.01 0.01 -0.04 1.21 1.40 2ax5A17 ILE 38 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 2ax5A17 ILE 38 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 2ax5A17 ASP 39 H 0.13 0.34 -0.39 -0.55 8.40 7.93 2ax5A17 ASP 39 HA 0.09 0.02 0.31 -0.75 4.63 4.30 2ax5A17 ASP 39 HB2 0.08 0.20 0.16 -0.04 2.71 3.11 2ax5A17 ASP 39 HB3 0.10 0.05 0.03 -0.04 2.70 2.84 2ax5A17 HIS 40 H 0.21 0.64 -0.20 -0.55 8.41 8.51 2ax5A17 HIS 40 HA 0.05 -0.00 0.44 -0.75 4.63 4.36 2ax5A17 HIS 40 HB2 0.06 0.02 0.09 -0.04 3.26 3.39 2ax5A17 HIS 40 HB3 0.09 0.14 0.14 -0.04 3.20 3.52 2ax5A17 HIS 40 HD2 0.07 -0.10 -0.22 -0.04 6.97 6.67 2ax5A17 HIS 40 HE1 0.01 0.06 0.09 -0.04 7.75 7.87 2ax5A17 ILE 41 H 0.17 0.46 -0.17 -0.55 8.25 8.16 2ax5A17 ILE 41 HA -0.11 0.01 0.42 -0.75 4.18 3.74 2ax5A17 ILE 41 HB 0.18 0.13 0.03 -0.04 1.89 2.20 2ax5A17 ILE 41 HG12 0.25 -0.03 -0.02 -0.04 1.49 1.65 2ax5A17 ILE 41 HG13 0.23 0.10 0.06 -0.04 1.21 1.56 2ax5A17 ILE 41 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.81 2ax5A17 ILE 41 HD13 0.37 -0.03 -0.10 -0.04 0.88 1.08 2ax5A17 VAL 42 H 0.09 0.32 -0.46 -0.55 8.24 7.65 2ax5A17 VAL 42 HA 0.02 0.04 0.67 -0.75 4.13 4.11 2ax5A17 VAL 42 HB 0.08 0.06 -0.01 -0.04 2.12 2.21 2ax5A17 VAL 42 HG13 0.04 -0.03 0.00 -0.04 0.97 0.95 2ax5A17 VAL 42 HG23 0.25 -0.05 -0.15 -0.04 0.95 0.96 2ax5A17 SER 43 H -0.02 0.14 -0.31 -0.55 8.46 7.73 2ax5A17 SER 43 HA -0.00 0.12 0.86 -0.75 4.49 4.72 2ax5A17 SER 43 HB2 0.05 0.07 0.20 -0.04 3.95 4.22 2ax5A17 SER 43 HB3 0.03 -0.04 0.05 -0.04 3.93 3.93 2ax5A17 THR 44 H -0.11 0.18 0.23 -0.55 8.28 8.04 2ax5A17 THR 44 HA -0.05 0.14 0.63 -0.75 4.39 4.35 2ax5A17 THR 44 HB -0.19 -0.02 0.16 -0.04 4.32 4.23 2ax5A17 THR 44 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 2ax5A17 MET 45 H -0.32 0.26 0.12 -0.55 8.47 7.98 2ax5A17 MET 45 HA -0.20 0.01 0.38 -0.75 4.52 3.95 2ax5A17 MET 45 HB2 -0.32 -0.05 0.15 -0.04 2.15 1.89 2ax5A17 MET 45 HB3 -0.22 0.30 0.19 -0.04 2.03 2.26 2ax5A17 MET 45 HG2 -0.40 -0.02 -0.00 -0.04 2.63 2.17 2ax5A17 MET 45 HG3 -0.28 0.02 0.08 -0.04 2.56 2.35 2ax5A17 MET 45 HE3 -0.15 0.01 0.01 -0.04 2.10 1.94 2ax5A17 ILE 46 H -0.13 0.18 -0.35 -0.55 8.25 7.40 2ax5A17 ILE 46 HA -0.13 0.15 0.86 -0.75 4.18 4.31 2ax5A17 ILE 46 HB -0.07 0.02 0.06 -0.04 1.89 1.86 2ax5A17 ILE 46 HG12 -0.22 -0.02 -0.10 -0.04 1.49 1.11 2ax5A17 ILE 46 HG13 -0.24 -0.05 -0.40 -0.04 1.21 0.49 2ax5A17 ILE 46 HG23 -0.08 -0.07 0.02 -0.04 0.93 0.76 2ax5A17 ILE 46 HD13 -0.15 -0.06 -0.11 -0.04 0.88 0.52 2ax5A17 ASN 47 H -0.07 0.08 -0.00 -0.55 8.53 7.99 2ax5A17 ASN 47 HA -0.03 0.14 0.52 -0.75 4.76 4.63 2ax5A17 ASN 47 HB2 -0.03 -0.08 0.16 -0.04 2.88 2.89 2ax5A17 ASN 47 HB3 -0.04 0.35 -0.09 -0.04 2.79 2.97 2ax5A17 ASN 47 HD21 -0.03 -0.04 0.09 -0.04 7.03 7.02 2ax5A17 ASN 47 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.67 2ax5A17 ASN 48 H -0.03 0.15 0.10 -0.55 8.53 8.20 2ax5A17 ASN 48 HA -0.02 0.19 0.50 -0.75 4.76 4.68 2ax5A17 ASN 48 HB2 -0.04 0.10 -0.38 -0.04 2.88 2.53 2ax5A17 ASN 48 HB3 -0.03 -0.16 -0.04 -0.04 2.79 2.51 2ax5A17 ASN 48 HD21 -0.03 -0.08 -0.09 -0.04 7.03 6.79 2ax5A17 ASN 48 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.68 2ax5A17 PRO 49 HA -0.01 -0.01 0.50 -0.51 4.44 4.41 2ax5A17 PRO 49 HB2 -0.01 0.06 0.23 -0.04 2.28 2.53 2ax5A17 PRO 49 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 2ax5A17 PRO 49 HG2 -0.01 0.06 0.14 -0.04 2.03 2.18 2ax5A17 PRO 49 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 2ax5A17 PRO 49 HD2 -0.02 0.15 0.18 -0.04 3.68 3.95 2ax5A17 PRO 49 HD3 -0.01 0.16 0.15 -0.04 3.65 3.91 2ax5A17 ASN 50 H -0.01 0.13 0.34 -0.55 8.53 8.44 2ax5A17 ASN 50 HA -0.01 0.14 0.49 -0.75 4.76 4.63 2ax5A17 ASN 50 HB2 -0.02 0.04 0.01 -0.04 2.88 2.87 2ax5A17 ASN 50 HB3 -0.02 0.18 -0.10 -0.04 2.79 2.81 2ax5A17 ASN 50 HD21 -0.03 0.04 -0.08 -0.04 7.03 6.92 2ax5A17 ASN 50 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.63 2ax5A17 ASP 51 H -0.03 0.17 0.24 -0.55 8.40 8.24 2ax5A17 ASP 51 HA -0.02 0.24 0.87 -0.75 4.63 4.96 2ax5A17 ASP 51 HB2 -0.08 0.05 -0.01 -0.04 2.71 2.63 2ax5A17 ASP 51 HB3 -0.06 0.10 0.06 -0.04 2.70 2.76 2ax5A17 VAL 52 H -0.01 0.15 0.28 -0.55 8.24 8.11 2ax5A17 VAL 52 HA 0.08 0.15 0.63 -0.75 4.13 4.23 2ax5A17 VAL 52 HB 0.00 0.01 0.16 -0.04 2.12 2.25 2ax5A17 VAL 52 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 2ax5A17 VAL 52 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 2ax5A17 SER 53 H 0.01 -0.08 -0.04 -0.55 8.46 7.79 2ax5A17 SER 53 HA 0.01 0.20 0.36 -0.75 4.49 4.30 2ax5A17 SER 53 HB2 0.00 -0.09 -0.13 -0.04 3.95 3.69 2ax5A17 SER 53 HB3 0.00 0.09 -0.13 -0.04 3.93 3.85 2ax5A17 ILE 54 H 0.03 0.00 -0.77 -0.55 8.25 6.96 2ax5A17 ILE 54 HA 0.02 0.12 0.43 -0.75 4.18 3.99 2ax5A17 ILE 54 HB 0.04 0.04 -0.02 -0.04 1.89 1.91 2ax5A17 ILE 54 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 2ax5A17 ILE 54 HG13 0.01 -0.12 -0.17 -0.04 1.21 0.89 2ax5A17 ILE 54 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2ax5A17 ILE 54 HD13 0.00 -0.00 0.06 -0.04 0.88 0.90 2ax5A17 PHE 55 H 0.15 0.14 -0.12 -0.55 8.34 7.95 2ax5A17 PHE 55 HA -0.08 -0.03 0.42 -0.75 4.62 4.18 2ax5A17 PHE 55 HB2 -0.07 0.01 0.12 -0.04 3.15 3.17 2ax5A17 PHE 55 HB3 -0.06 0.04 0.13 -0.04 3.06 3.13 2ax5A17 PHE 55 HD2 -0.12 0.01 -0.05 -0.04 7.28 7.08 2ax5A17 PHE 55 HE2 -0.46 -0.01 -0.05 -0.04 7.38 6.82 2ax5A17 PHE 55 HZ -0.52 -0.04 -0.07 -0.04 7.32 6.65 2ax5A17 ILE 56 H 0.06 0.83 0.01 -0.55 8.25 8.60 2ax5A17 ILE 56 HA -0.17 0.14 0.77 -0.75 4.18 4.17 2ax5A17 ILE 56 HB -0.01 -0.02 -0.12 -0.04 1.89 1.70 2ax5A17 ILE 56 HG12 -0.06 -0.09 -0.37 -0.04 1.49 0.93 2ax5A17 ILE 56 HG13 -0.04 0.01 -0.22 -0.04 1.21 0.92 2ax5A17 ILE 56 HG23 -0.07 0.01 -0.37 -0.04 0.93 0.46 2ax5A17 ILE 56 HD13 -0.64 0.00 -0.23 -0.04 0.88 -0.03 2ax5A17 GLU 57 H -0.06 0.83 0.14 -0.55 8.60 8.95 2ax5A17 GLU 57 HA -0.02 0.06 0.84 -0.75 4.29 4.42 2ax5A17 GLU 57 HB2 -0.03 0.05 -0.18 -0.04 2.09 1.90 2ax5A17 GLU 57 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.87 2ax5A17 GLU 57 HG2 -0.01 0.10 0.10 -0.04 2.34 2.49 2ax5A17 GLU 57 HG3 -0.01 0.00 -0.03 -0.04 2.34 2.26 2ax5A17 ASP 58 H -0.01 0.16 0.09 -0.55 8.40 8.09 2ax5A17 ASP 58 HA -0.01 0.02 0.30 -0.75 4.63 4.20 2ax5A17 ASP 58 HB2 -0.01 -0.03 -0.18 -0.04 2.71 2.45 2ax5A17 ASP 58 HB3 -0.01 0.16 0.16 -0.04 2.70 2.98 2ax5A17 ASP 59 H -0.01 0.05 -0.23 -0.55 8.40 7.66 2ax5A17 ASP 59 HA -0.01 -0.00 0.14 -0.75 4.63 4.01 2ax5A17 ASP 59 HB2 -0.00 0.14 -0.31 -0.04 2.71 2.49 2ax5A17 ASP 59 HB3 0.00 -0.01 0.18 -0.04 2.70 2.83 2ax5A17 SER 60 H -0.03 0.14 -0.63 -0.55 8.46 7.39 2ax5A17 SER 60 HA -0.04 0.02 0.62 -0.75 4.49 4.34 2ax5A17 SER 60 HB2 -0.02 0.16 -0.08 -0.04 3.95 3.97 2ax5A17 SER 60 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.88 2ax5A17 ILE 61 H -0.08 0.06 0.10 -0.55 8.25 7.78 2ax5A17 ILE 61 HA -0.23 0.13 0.50 -0.75 4.18 3.83 2ax5A17 ILE 61 HB -0.12 -0.03 0.01 -0.04 1.89 1.72 2ax5A17 ILE 61 HG12 -0.23 0.01 0.00 -0.04 1.49 1.23 2ax5A17 ILE 61 HG13 -0.17 -0.04 -0.00 -0.04 1.21 0.96 2ax5A17 ILE 61 HG23 -0.27 0.06 0.05 -0.04 0.93 0.73 2ax5A17 ILE 61 HD13 -0.07 -0.01 0.01 -0.04 0.88 0.77 2ax5A17 ARG 62 H -0.18 0.24 0.23 -0.55 8.46 8.20 2ax5A17 ARG 62 HA -0.05 0.21 0.71 -0.75 4.34 4.46 2ax5A17 ARG 62 HB2 -0.06 0.08 -0.02 -0.04 1.90 1.86 2ax5A17 ARG 62 HB3 -0.06 -0.06 0.06 -0.04 1.80 1.69 2ax5A17 ARG 62 HG2 -0.02 0.02 -0.25 -0.04 1.67 1.38 2ax5A17 ARG 62 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 2ax5A17 ARG 62 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2ax5A17 ARG 62 HD3 -0.01 0.07 -0.05 -0.04 3.22 3.19 2ax5A17 PRO 63 HA 0.01 0.00 0.42 -0.51 4.44 4.36 2ax5A17 PRO 63 HB2 0.03 0.03 0.13 -0.04 2.28 2.43 2ax5A17 PRO 63 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 2ax5A17 PRO 63 HG2 0.01 0.03 0.17 -0.04 2.03 2.19 2ax5A17 PRO 63 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2ax5A17 PRO 63 HD2 -0.01 0.10 0.20 -0.04 3.68 3.92 2ax5A17 PRO 63 HD3 -0.01 0.21 0.21 -0.04 3.65 4.02 2ax5A17 GLY 64 H -0.03 0.20 0.28 -0.55 8.43 8.34 2ax5A17 GLY 64 HA2 0.03 0.07 0.33 -0.51 4.01 3.93 2ax5A17 GLY 64 HA3 0.02 0.14 0.44 -0.51 4.01 4.10 2ax5A17 ILE 65 H -0.05 0.36 0.14 -0.55 8.25 8.15 2ax5A17 ILE 65 HA 0.02 -0.03 0.44 -0.75 4.18 3.86 2ax5A17 ILE 65 HB -0.12 0.01 0.09 -0.04 1.89 1.84 2ax5A17 ILE 65 HG12 0.04 -0.05 0.03 -0.04 1.49 1.48 2ax5A17 ILE 65 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.15 2ax5A17 ILE 65 HG23 0.17 -0.00 -0.17 -0.04 0.93 0.88 2ax5A17 ILE 65 HD13 -0.22 0.09 0.18 -0.04 0.88 0.89 2ax5A17 ILE 66 H 0.04 0.23 0.04 -0.55 8.25 8.01 2ax5A17 ILE 66 HA -0.23 0.13 0.84 -0.75 4.18 4.16 2ax5A17 ILE 66 HB 0.03 -0.10 0.32 -0.04 1.89 2.10 2ax5A17 ILE 66 HG12 0.03 0.17 0.13 -0.04 1.49 1.78 2ax5A17 ILE 66 HG13 0.07 -0.06 0.06 -0.04 1.21 1.24 2ax5A17 ILE 66 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 2ax5A17 ILE 66 HD13 -0.22 0.01 -0.10 -0.04 0.88 0.54 2ax5A17 THR 67 H -0.64 0.19 0.09 -0.55 8.28 7.37 2ax5A17 THR 67 HA -0.44 0.55 1.12 -0.75 4.39 4.87 2ax5A17 THR 67 HB -0.36 0.01 -0.08 -0.04 4.32 3.86 2ax5A17 THR 67 HG23 -0.98 -0.01 0.11 -0.04 1.22 0.30 2ax5A17 LEU 68 H -0.15 0.34 0.14 -0.55 8.37 8.16 2ax5A17 LEU 68 HA 0.08 0.30 0.95 -0.75 4.35 4.93 2ax5A17 LEU 68 HB2 -0.03 -0.06 0.14 -0.04 1.64 1.65 2ax5A17 LEU 68 HB3 -0.00 -0.05 -0.05 -0.04 1.64 1.50 2ax5A17 LEU 68 HG 0.09 -0.10 -0.18 -0.04 1.64 1.40 2ax5A17 LEU 68 HD13 0.04 0.00 -0.09 -0.04 0.93 0.84 2ax5A17 LEU 68 HD23 0.12 0.00 -0.25 -0.04 0.89 0.73 2ax5A17 ILE 69 H -0.04 0.50 0.11 -0.55 8.25 8.26 2ax5A17 ILE 69 HA -0.10 0.22 1.01 -0.75 4.18 4.55 2ax5A17 ILE 69 HB -0.22 0.05 0.13 -0.04 1.89 1.81 2ax5A17 ILE 69 HG12 -0.20 -0.02 -0.10 -0.04 1.49 1.12 2ax5A17 ILE 69 HG13 -0.16 -0.10 -0.29 -0.04 1.21 0.61 2ax5A17 ILE 69 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.77 2ax5A17 ILE 69 HD13 -0.47 0.02 -0.02 -0.04 0.88 0.37 2ax5A17 ASN 70 H -0.05 0.75 0.36 -0.55 8.53 9.05 2ax5A17 ASN 70 HA -0.01 0.01 0.39 -0.75 4.76 4.39 2ax5A17 ASN 70 HB2 0.01 -0.07 -0.11 -0.04 2.88 2.67 2ax5A17 ASN 70 HB3 0.01 0.12 0.25 -0.04 2.79 3.13 2ax5A17 ASN 70 HD21 0.01 -0.17 0.17 -0.04 7.03 7.00 2ax5A17 ASN 70 HD22 0.01 0.04 0.07 -0.04 7.74 7.82 2ax5A17 ASP 71 H -0.02 0.09 -0.15 -0.55 8.40 7.77 2ax5A17 ASP 71 HA -0.01 -0.03 0.21 -0.75 4.63 4.05 2ax5A17 ASP 71 HB2 -0.01 0.08 -0.41 -0.04 2.71 2.34 2ax5A17 ASP 71 HB3 -0.00 0.01 0.23 -0.04 2.70 2.90 2ax5A17 THR 72 H -0.02 0.02 -0.67 -0.55 8.28 7.06 2ax5A17 THR 72 HA -0.02 0.14 0.82 -0.75 4.39 4.57 2ax5A17 THR 72 HB -0.04 0.18 0.04 -0.04 4.32 4.46 2ax5A17 THR 72 HG23 -0.03 -0.02 0.07 -0.04 1.22 1.19 2ax5A17 ASP 73 H -0.07 0.13 0.13 -0.55 8.40 8.04 2ax5A17 ASP 73 HA 0.06 0.17 0.60 -0.75 4.63 4.71 2ax5A17 ASP 73 HB2 -0.19 0.11 0.15 -0.04 2.71 2.74 2ax5A17 ASP 73 HB3 -0.39 -0.33 0.09 -0.04 2.70 2.02 2ax5A17 TRP 74 H -0.32 0.06 0.25 -0.55 7.97 7.41 2ax5A17 TRP 74 HA -0.20 0.27 0.86 -0.75 4.62 4.79 2ax5A17 TRP 74 HB2 -0.10 0.10 0.10 -0.04 3.23 3.29 2ax5A17 TRP 74 HB3 -0.14 0.24 0.15 -0.04 3.23 3.45 2ax5A17 TRP 74 HD1 -0.03 -0.01 -0.08 -0.04 7.22 7.06 2ax5A17 TRP 74 HE1 -0.03 0.04 0.02 -0.04 10.20 10.19 2ax5A17 TRP 74 HE3 -0.10 0.22 0.16 -0.04 7.59 7.84 2ax5A17 TRP 74 HZ2 -0.04 0.05 0.03 -0.04 7.44 7.44 2ax5A17 TRP 74 HZ3 -0.09 0.00 0.01 -0.04 7.13 7.01 2ax5A17 TRP 74 HH2 -0.09 0.06 0.03 -0.04 7.19 7.14 2ax5A17 GLU 75 H -1.36 0.04 0.15 -0.55 8.60 6.88 2ax5A17 GLU 75 HA -0.16 0.06 0.53 -0.75 4.29 3.97 2ax5A17 GLU 75 HB2 -0.26 0.09 0.02 -0.04 2.09 1.89 2ax5A17 GLU 75 HB3 -0.42 0.04 0.08 -0.04 1.99 1.64 2ax5A17 GLU 75 HG2 -1.61 -0.08 0.13 -0.04 2.34 0.73 2ax5A17 GLU 75 HG3 -0.59 0.02 -0.04 -0.04 2.34 1.69 2ax5A17 LEU 76 H -0.39 -0.06 -0.18 -0.55 8.37 7.19 2ax5A17 LEU 76 HA -0.15 0.11 0.31 -0.75 4.35 3.85 2ax5A17 LEU 76 HB2 -0.21 -0.17 0.05 -0.04 1.64 1.27 2ax5A17 LEU 76 HB3 -0.11 0.10 -0.13 -0.04 1.64 1.47 2ax5A17 LEU 76 HG -0.15 -0.01 0.04 -0.04 1.64 1.48 2ax5A17 LEU 76 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 2ax5A17 LEU 76 HD23 -0.07 0.03 0.04 -0.04 0.89 0.84 2ax5A17 GLU 77 H -0.09 -0.04 -0.76 -0.55 8.60 7.16 2ax5A17 GLU 77 HA -0.00 0.24 0.89 -0.75 4.29 4.66 2ax5A17 GLU 77 HB2 0.03 -0.00 0.01 -0.04 2.09 2.09 2ax5A17 GLU 77 HB3 0.12 0.02 -0.06 -0.04 1.99 2.03 2ax5A17 GLU 77 HG2 0.01 0.07 -0.10 -0.04 2.34 2.29 2ax5A17 GLU 77 HG3 -0.01 -0.09 -0.23 -0.04 2.34 1.96 2ax5A17 GLY 78 H 0.04 0.25 -0.06 -0.55 8.43 8.11 2ax5A17 GLY 78 HA2 0.06 0.09 0.63 -0.51 4.01 4.28 2ax5A17 GLY 78 HA3 0.15 -0.04 0.26 -0.51 4.01 3.87 2ax5A17 GLU 79 H 0.06 0.19 0.12 -0.55 8.60 8.41 2ax5A17 GLU 79 HA 0.26 0.07 0.21 -0.75 4.29 4.07 2ax5A17 GLU 79 HB2 0.09 0.04 0.17 -0.04 2.09 2.35 2ax5A17 GLU 79 HB3 0.12 -0.03 0.07 -0.04 1.99 2.11 2ax5A17 GLU 79 HG2 0.44 -0.07 -0.03 -0.04 2.34 2.64 2ax5A17 GLU 79 HG3 0.19 0.05 0.01 -0.04 2.34 2.55 2ax5A17 LYS 80 H 0.10 -0.02 -0.02 -0.55 8.42 7.92 2ax5A17 LYS 80 HA 0.11 0.18 0.94 -0.75 4.32 4.79 2ax5A17 LYS 80 HB2 0.07 0.07 -0.04 -0.04 1.87 1.93 2ax5A17 LYS 80 HB3 0.06 0.00 0.07 -0.04 1.79 1.89 2ax5A17 LYS 80 HG2 0.05 0.06 -0.20 -0.04 1.46 1.34 2ax5A17 LYS 80 HG3 0.07 -0.25 0.04 -0.04 1.46 1.27 2ax5A17 LYS 80 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.62 2ax5A17 LYS 80 HD3 0.05 0.05 -0.02 -0.04 1.68 1.71 2ax5A17 LYS 80 HE2 0.03 0.07 -0.03 -0.04 2.99 3.02 2ax5A17 LYS 80 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 2ax5A17 ASP 81 H 0.08 -0.01 0.06 -0.55 8.40 7.98 2ax5A17 ASP 81 HA 0.05 0.08 0.29 -0.75 4.63 4.30 2ax5A17 ASP 81 HB2 0.06 -0.02 0.06 -0.04 2.71 2.76 2ax5A17 ASP 81 HB3 0.03 0.08 0.04 -0.04 2.70 2.81 2ax5A17 TYR 82 H 0.19 -0.03 -0.76 -0.55 8.29 7.14 2ax5A17 TYR 82 HA 0.02 -0.01 0.31 -0.75 4.56 4.12 2ax5A17 TYR 82 HB2 0.04 0.03 0.14 -0.04 3.06 3.23 2ax5A17 TYR 82 HB3 0.05 -0.02 0.05 -0.04 2.98 3.01 2ax5A17 TYR 82 HD2 0.02 -0.12 -0.12 -0.04 7.15 6.89 2ax5A17 TYR 82 HE2 0.01 -0.07 -0.08 -0.04 6.85 6.67 2ax5A17 ILE 83 H -0.25 0.06 0.23 -0.55 8.25 7.74 2ax5A17 ILE 83 HA -0.08 0.02 0.40 -0.75 4.18 3.77 2ax5A17 ILE 83 HB -0.20 -0.02 0.11 -0.04 1.89 1.74 2ax5A17 ILE 83 HG12 -0.06 -0.04 0.02 -0.04 1.49 1.37 2ax5A17 ILE 83 HG13 -0.06 0.15 0.07 -0.04 1.21 1.33 2ax5A17 ILE 83 HG23 -0.07 0.04 -0.03 -0.04 0.93 0.83 2ax5A17 ILE 83 HD13 -0.09 -0.01 0.06 -0.04 0.88 0.80 2ax5A17 LEU 84 H -0.04 0.75 0.35 -0.55 8.37 8.89 2ax5A17 LEU 84 HA 0.04 0.02 0.39 -0.75 4.35 4.04 2ax5A17 LEU 84 HB2 0.01 0.12 0.15 -0.04 1.64 1.88 2ax5A17 LEU 84 HB3 0.03 -0.19 0.06 -0.04 1.64 1.50 2ax5A17 LEU 84 HG 0.08 0.08 -0.38 -0.04 1.64 1.38 2ax5A17 LEU 84 HD13 0.05 -0.06 -0.12 -0.04 0.93 0.77 2ax5A17 LEU 84 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.93 2ax5A17 GLU 85 H 0.03 0.05 -0.00 -0.55 8.60 8.14 2ax5A17 GLU 85 HA -0.01 0.08 0.50 -0.75 4.29 4.10 2ax5A17 GLU 85 HB2 -0.02 -0.02 -0.21 -0.04 2.09 1.79 2ax5A17 GLU 85 HB3 -0.00 -0.00 -0.05 -0.04 1.99 1.90 2ax5A17 GLU 85 HG2 -0.04 0.05 0.23 -0.04 2.34 2.54 2ax5A17 GLU 85 HG3 -0.08 0.06 -0.08 -0.04 2.34 2.20 2ax5A17 ASP 86 H 0.01 0.20 0.12 -0.55 8.40 8.18 2ax5A17 ASP 86 HA 0.02 -0.11 0.37 -0.75 4.63 4.15 2ax5A17 ASP 86 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 2ax5A17 ASP 86 HB3 0.01 -0.06 0.30 -0.04 2.70 2.92 2ax5A17 GLY 87 H 0.02 0.07 0.33 -0.55 8.43 8.31 2ax5A17 GLY 87 HA2 0.02 0.02 0.42 -0.51 4.01 3.96 2ax5A17 GLY 87 HA3 0.01 0.20 0.92 -0.51 4.01 4.63 2ax5A17 ASP 88 H 0.03 0.23 0.26 -0.55 8.40 8.38 2ax5A17 ASP 88 HA 0.03 0.13 0.62 -0.75 4.63 4.65 2ax5A17 ASP 88 HB2 0.07 0.18 0.15 -0.04 2.71 3.06 2ax5A17 ASP 88 HB3 0.06 -0.07 -0.06 -0.04 2.70 2.59 2ax5A17 ILE 89 H 0.00 0.15 0.22 -0.55 8.25 8.07 2ax5A17 ILE 89 HA -0.03 0.28 1.04 -0.75 4.18 4.73 2ax5A17 ILE 89 HB -0.02 -0.09 0.23 -0.04 1.89 1.97 2ax5A17 ILE 89 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.46 2ax5A17 ILE 89 HG13 -0.01 0.05 0.01 -0.04 1.21 1.22 2ax5A17 ILE 89 HG23 -0.04 0.01 -0.07 -0.04 0.93 0.79 2ax5A17 ILE 89 HD13 0.00 0.01 -0.12 -0.04 0.88 0.74 2ax5A17 ILE 90 H -0.08 0.72 0.37 -0.55 8.25 8.71 2ax5A17 ILE 90 HA -0.15 0.30 1.13 -0.75 4.18 4.70 2ax5A17 ILE 90 HB -0.20 -0.02 -0.02 -0.04 1.89 1.60 2ax5A17 ILE 90 HG12 -0.12 0.02 -0.17 -0.04 1.49 1.18 2ax5A17 ILE 90 HG13 -0.06 -0.10 -0.70 -0.04 1.21 0.30 2ax5A17 ILE 90 HG23 -0.46 0.01 -0.20 -0.04 0.93 0.23 2ax5A17 ILE 90 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 2ax5A17 SER 91 H -0.24 0.50 0.34 -0.55 8.46 8.52 2ax5A17 SER 91 HA -0.20 0.10 1.13 -0.75 4.49 4.76 2ax5A17 SER 91 HB2 -0.09 -0.10 0.11 -0.04 3.95 3.82 2ax5A17 SER 91 HB3 -0.08 0.06 0.11 -0.04 3.93 3.99 2ax5A17 PHE 92 H -0.12 0.95 0.32 -0.55 8.34 8.93 2ax5A17 PHE 92 HA -0.12 0.44 1.09 -0.75 4.62 5.28 2ax5A17 PHE 92 HB2 -0.69 -0.01 -0.07 -0.04 3.15 2.34 2ax5A17 PHE 92 HB3 -0.06 -0.12 0.17 -0.04 3.06 3.01 2ax5A17 PHE 92 HD2 -0.49 0.01 -0.12 -0.04 7.28 6.64 2ax5A17 PHE 92 HE2 0.01 -0.00 -0.14 -0.04 7.38 7.21 2ax5A17 PHE 92 HZ 0.18 -0.01 -0.09 -0.04 7.32 7.35 2ax5A17 THR 93 H 0.08 0.52 0.19 -0.55 8.28 8.52 2ax5A17 THR 93 HA 0.08 0.16 1.01 -0.75 4.39 4.88 2ax5A17 THR 93 HB 0.08 -0.03 0.09 -0.04 4.32 4.43 2ax5A17 THR 93 HG23 0.04 0.01 -0.06 -0.04 1.22 1.18 2ax5A17 SER 94 H 0.09 0.49 0.19 -0.55 8.46 8.68 2ax5A17 SER 94 HA 0.07 0.09 0.68 -0.75 4.49 4.57 2ax5A17 SER 94 HB2 0.09 -0.01 0.11 -0.04 3.95 4.09 2ax5A17 SER 94 HB3 0.06 -0.17 0.35 -0.04 3.93 4.13 2ax5A17 THR 95 H 0.08 0.33 0.07 -0.55 8.28 8.21 2ax5A17 THR 95 HA 0.05 0.21 0.93 -0.75 4.39 4.82 2ax5A17 THR 95 HB 0.07 -0.07 0.11 -0.04 4.32 4.38 2ax5A17 THR 95 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 2ax5A17 LEU 96 H 0.13 0.08 0.11 -0.55 8.37 8.14 2ax5A17 LEU 96 HA 0.07 0.12 0.43 -0.75 4.35 4.22 2ax5A17 LEU 96 HB2 0.04 0.06 -0.45 -0.04 1.64 1.25 2ax5A17 LEU 96 HB3 0.05 -0.03 -0.14 -0.04 1.64 1.48 2ax5A17 LEU 96 HG 0.04 0.00 0.13 -0.04 1.64 1.77 2ax5A17 LEU 96 HD13 0.03 0.00 0.08 -0.04 0.93 1.00 2ax5A17 LEU 96 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2ax5A17 HIS 97 H 0.08 0.10 0.08 -0.55 8.41 8.12 2ax5A17 HIS 97 HA 0.03 0.01 0.39 -0.75 4.63 4.31 2ax5A17 HIS 97 HB2 0.05 0.07 -0.37 -0.04 3.26 2.97 2ax5A17 HIS 97 HB3 0.05 0.11 0.08 -0.04 3.20 3.40 2ax5A17 HIS 97 HD2 0.04 0.14 -0.08 -0.04 6.97 7.02 2ax5A17 HIS 97 HE1 0.05 -0.03 -0.00 -0.04 7.75 7.72 2ax5A17 GLY 98 H 0.15 0.60 0.16 -0.55 8.43 8.79 2ax5A17 GLY 98 HA2 0.06 0.04 0.34 -0.51 4.01 3.94 2ax5A17 GLY 98 HA3 0.05 0.00 0.40 -0.51 4.01 3.95 2ax5A17 GLY 99 H 0.03 0.30 0.22 -0.55 8.43 8.43 2ax5A17 GLY 99 HA2 0.03 0.10 0.26 -0.51 4.01 3.89 2ax5A17 GLY 99 HA3 0.02 0.04 0.19 -0.51 4.01 3.75