============================================================================= 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 0.140 0.630 -5.287 -99.200 -91.000 PHE 16 1.000 -3.855 -1.339 -7.898 -99.200 -91.000 HIS 22 0.900 -5.974 3.977 -8.685 -99.200 -91.000 HIS 40 0.900 -11.166 -0.058 2.209 -99.200 -91.000 PHE 55 1.000 0.937 -5.197 -2.659 -99.200 -91.000 TRP 74 1.040 8.136 -0.288 4.637 -99.200 -91.000 TRP6 74 1.020 6.461 -1.948 4.706 -99.200 -91.000 TYR 82 0.840 2.980 7.183 8.976 -99.200 -91.000 PHE 92 1.000 2.743 -0.326 -1.028 -99.200 -91.000 HIS 97 0.900 19.088 -6.267 -10.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ax5A14 MET 1 HA 0.01 -0.05 0.07 -0.75 4.52 3.79 2ax5A14 MET 1 HB2 0.00 0.01 0.06 -0.04 2.15 2.17 2ax5A14 MET 1 HB3 0.00 -0.01 0.15 -0.04 2.03 2.13 2ax5A14 MET 1 HG2 0.01 -0.01 0.05 -0.04 2.63 2.64 2ax5A14 MET 1 HG3 0.01 -0.02 0.00 -0.04 2.56 2.52 2ax5A14 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.06 2ax5A14 VAL 2 H 0.01 0.22 0.10 -0.55 8.24 8.02 2ax5A14 VAL 2 HA 0.02 0.11 0.84 -0.75 4.13 4.34 2ax5A14 VAL 2 HB 0.01 0.11 -0.09 -0.04 2.12 2.11 2ax5A14 VAL 2 HG13 0.01 -0.00 0.11 -0.04 0.97 1.06 2ax5A14 VAL 2 HG23 0.03 -0.06 -0.11 -0.04 0.95 0.77 2ax5A14 ASN 3 H 0.03 0.16 0.09 -0.55 8.53 8.26 2ax5A14 ASN 3 HA 0.05 0.32 0.93 -0.75 4.76 5.30 2ax5A14 ASN 3 HB2 0.03 -0.02 0.17 -0.04 2.88 3.02 2ax5A14 ASN 3 HB3 0.04 0.03 0.03 -0.04 2.79 2.85 2ax5A14 ASN 3 HD21 0.03 0.03 -0.11 -0.04 7.03 6.93 2ax5A14 ASN 3 HD22 0.02 0.00 -0.05 -0.04 7.74 7.68 2ax5A14 VAL 4 H 0.06 0.49 0.20 -0.55 8.24 8.44 2ax5A14 VAL 4 HA 0.04 0.14 0.68 -0.75 4.13 4.23 2ax5A14 VAL 4 HB 0.05 0.00 -0.06 -0.04 2.12 2.07 2ax5A14 VAL 4 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.89 2ax5A14 VAL 4 HG23 0.09 -0.01 0.03 -0.04 0.95 1.01 2ax5A14 LYS 5 H 0.03 0.35 0.27 -0.55 8.42 8.51 2ax5A14 LYS 5 HA 0.06 0.17 0.94 -0.75 4.32 4.74 2ax5A14 LYS 5 HB2 0.02 0.06 0.04 -0.04 1.87 1.95 2ax5A14 LYS 5 HB3 0.00 -0.06 0.24 -0.04 1.79 1.94 2ax5A14 LYS 5 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.33 2ax5A14 LYS 5 HG3 0.03 0.06 -0.14 -0.04 1.46 1.36 2ax5A14 LYS 5 HD2 0.04 0.00 -0.11 -0.04 1.69 1.58 2ax5A14 LYS 5 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2ax5A14 LYS 5 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 2ax5A14 LYS 5 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.85 2ax5A14 VAL 6 H 0.09 0.64 0.27 -0.55 8.24 8.70 2ax5A14 VAL 6 HA -0.11 0.24 0.96 -0.75 4.13 4.46 2ax5A14 VAL 6 HB 0.19 0.08 0.06 -0.04 2.12 2.41 2ax5A14 VAL 6 HG13 -0.45 -0.03 -0.24 -0.04 0.97 0.20 2ax5A14 VAL 6 HG23 0.11 0.00 -0.18 -0.04 0.95 0.85 2ax5A14 GLU 7 H -0.23 0.36 0.25 -0.55 8.60 8.43 2ax5A14 GLU 7 HA -0.00 0.19 0.96 -0.75 4.29 4.69 2ax5A14 GLU 7 HB2 -0.11 -0.01 0.27 -0.04 2.09 2.19 2ax5A14 GLU 7 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.87 2ax5A14 GLU 7 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.20 2ax5A14 GLU 7 HG3 -0.03 0.03 -0.36 -0.04 2.34 1.94 2ax5A14 PHE 8 H 0.17 0.87 0.25 -0.55 8.34 9.08 2ax5A14 PHE 8 HA -0.02 0.20 0.88 -0.75 4.62 4.94 2ax5A14 PHE 8 HB2 -0.22 0.28 0.20 -0.04 3.15 3.38 2ax5A14 PHE 8 HB3 -0.25 -0.23 -0.02 -0.04 3.06 2.52 2ax5A14 PHE 8 HD2 -0.26 0.06 -0.01 -0.04 7.28 7.03 2ax5A14 PHE 8 HE2 -0.47 0.02 -0.08 -0.04 7.38 6.81 2ax5A14 PHE 8 HZ -0.04 0.01 -0.10 -0.04 7.32 7.14 2ax5A14 LEU 9 H 0.05 0.78 0.40 -0.55 8.37 9.06 2ax5A14 LEU 9 HA 0.02 0.12 0.86 -0.75 4.35 4.59 2ax5A14 LEU 9 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.63 2ax5A14 LEU 9 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.63 2ax5A14 LEU 9 HG 0.00 0.15 -0.23 -0.04 1.64 1.52 2ax5A14 LEU 9 HD13 -0.04 -0.03 -0.51 -0.04 0.93 0.31 2ax5A14 LEU 9 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 2ax5A14 GLY 10 H 0.01 0.22 0.03 -0.55 8.43 8.15 2ax5A14 GLY 10 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 2ax5A14 GLY 10 HA3 0.01 0.26 0.83 -0.51 4.01 4.60 2ax5A14 GLY 11 H -0.00 0.21 0.22 -0.55 8.43 8.31 2ax5A14 GLY 11 HA2 -0.01 0.24 0.92 -0.51 4.01 4.65 2ax5A14 GLY 11 HA3 -0.01 0.14 0.34 -0.51 4.01 3.97 2ax5A14 LEU 12 H -0.08 0.07 0.09 -0.55 8.37 7.91 2ax5A14 LEU 12 HA -0.23 0.14 0.38 -0.75 4.35 3.88 2ax5A14 LEU 12 HB2 -0.15 -0.07 0.10 -0.04 1.64 1.48 2ax5A14 LEU 12 HB3 -0.80 0.10 -0.09 -0.04 1.64 0.82 2ax5A14 LEU 12 HG -0.51 0.03 0.04 -0.04 1.64 1.15 2ax5A14 LEU 12 HD13 -0.60 0.01 -0.01 -0.04 0.93 0.30 2ax5A14 LEU 12 HD23 -1.33 0.02 -0.03 -0.04 0.89 -0.49 2ax5A14 ASP 13 H -0.09 0.01 -0.45 -0.55 8.40 7.32 2ax5A14 ASP 13 HA -0.11 0.23 0.27 -0.75 4.63 4.27 2ax5A14 ASP 13 HB2 0.00 -0.04 -0.25 -0.04 2.71 2.38 2ax5A14 ASP 13 HB3 -0.00 0.21 -0.14 -0.04 2.70 2.73 2ax5A14 ALA 14 H -0.03 0.19 -0.43 -0.55 8.40 7.58 2ax5A14 ALA 14 HA 0.01 0.01 0.47 -0.75 4.34 4.07 2ax5A14 ALA 14 HB3 -0.01 0.05 0.08 -0.04 1.41 1.50 2ax5A14 ILE 15 H -0.02 0.35 -0.07 -0.55 8.25 7.95 2ax5A14 ILE 15 HA -0.00 0.06 0.40 -0.75 4.18 3.88 2ax5A14 ILE 15 HB 0.01 0.03 0.08 -0.04 1.89 1.97 2ax5A14 ILE 15 HG12 -0.01 0.00 0.00 -0.04 1.49 1.44 2ax5A14 ILE 15 HG13 -0.03 0.16 0.04 -0.04 1.21 1.34 2ax5A14 ILE 15 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.88 2ax5A14 ILE 15 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2ax5A14 PHE 16 H 0.13 0.42 -0.26 -0.55 8.34 8.09 2ax5A14 PHE 16 HA -0.15 0.06 0.48 -0.75 4.62 4.25 2ax5A14 PHE 16 HB2 -0.16 0.05 0.14 -0.04 3.15 3.14 2ax5A14 PHE 16 HB3 -0.07 0.00 -0.05 -0.04 3.06 2.90 2ax5A14 PHE 16 HD2 -0.27 -0.01 -0.09 -0.04 7.28 6.87 2ax5A14 PHE 16 HE2 -0.47 -0.03 -0.08 -0.04 7.38 6.77 2ax5A14 PHE 16 HZ -0.43 -0.03 -0.07 -0.04 7.32 6.75 2ax5A14 GLY 17 H 0.12 0.26 0.04 -0.55 8.43 8.32 2ax5A14 GLY 17 HA2 0.03 0.09 0.23 -0.51 4.01 3.85 2ax5A14 GLY 17 HA3 0.05 0.11 0.58 -0.51 4.01 4.24 2ax5A14 LYS 18 H 0.04 0.41 0.27 -0.55 8.42 8.59 2ax5A14 LYS 18 HA 0.02 -0.06 0.20 -0.75 4.32 3.73 2ax5A14 LYS 18 HB2 0.02 0.18 -0.24 -0.04 1.87 1.79 2ax5A14 LYS 18 HB3 0.01 -0.04 0.24 -0.04 1.79 1.96 2ax5A14 LYS 18 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2ax5A14 LYS 18 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 2ax5A14 LYS 18 HD2 0.01 0.04 -0.11 -0.04 1.69 1.58 2ax5A14 LYS 18 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2ax5A14 LYS 18 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2ax5A14 LYS 18 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2ax5A14 GLN 19 H 0.08 0.13 -0.26 -0.55 8.47 7.87 2ax5A14 GLN 19 HA 0.02 0.15 0.93 -0.75 4.36 4.70 2ax5A14 GLN 19 HB2 0.25 -0.06 -0.04 -0.04 2.15 2.26 2ax5A14 GLN 19 HB3 -0.03 0.10 -0.09 -0.04 2.02 1.96 2ax5A14 GLN 19 HG2 0.01 0.11 -0.26 -0.04 2.40 2.22 2ax5A14 GLN 19 HG3 0.09 0.06 -0.17 -0.04 2.39 2.33 2ax5A14 GLN 19 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.95 2ax5A14 GLN 19 HE22 -0.07 -0.05 0.01 -0.04 7.69 7.54 2ax5A14 ARG 20 H 0.02 0.19 0.05 -0.55 8.46 8.17 2ax5A14 ARG 20 HA 0.05 0.15 0.50 -0.75 4.34 4.29 2ax5A14 ARG 20 HB2 0.01 -0.00 0.20 -0.04 1.90 2.07 2ax5A14 ARG 20 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 2ax5A14 ARG 20 HG2 0.02 0.23 0.15 -0.04 1.67 2.03 2ax5A14 ARG 20 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 2ax5A14 ARG 20 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2ax5A14 ARG 20 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2ax5A14 VAL 21 H 0.02 0.06 0.08 -0.55 8.24 7.85 2ax5A14 VAL 21 HA 0.09 0.22 1.01 -0.75 4.13 4.69 2ax5A14 VAL 21 HB 0.01 -0.07 0.07 -0.04 2.12 2.09 2ax5A14 VAL 21 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 2ax5A14 VAL 21 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 2ax5A14 HIS 22 H 0.21 0.78 0.38 -0.55 8.41 9.24 2ax5A14 HIS 22 HA 0.11 0.11 0.79 -0.75 4.63 4.89 2ax5A14 HIS 22 HB2 0.21 0.02 -0.22 -0.04 3.26 3.24 2ax5A14 HIS 22 HB3 0.27 -0.03 -0.11 -0.04 3.20 3.28 2ax5A14 HIS 22 HD2 0.27 0.02 -0.13 -0.04 6.97 7.09 2ax5A14 HIS 22 HE1 0.04 -0.01 0.02 -0.04 7.75 7.77 2ax5A14 LYS 23 H 0.25 0.16 0.16 -0.55 8.42 8.44 2ax5A14 LYS 23 HA 0.14 0.28 1.03 -0.75 4.32 5.01 2ax5A14 LYS 23 HB2 0.09 0.04 -0.02 -0.04 1.87 1.93 2ax5A14 LYS 23 HB3 0.08 -0.03 0.02 -0.04 1.79 1.81 2ax5A14 LYS 23 HG2 0.16 -0.03 0.16 -0.04 1.46 1.70 2ax5A14 LYS 23 HG3 0.09 0.00 -0.06 -0.04 1.46 1.45 2ax5A14 LYS 23 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 2ax5A14 LYS 23 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 2ax5A14 LYS 23 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2ax5A14 LYS 23 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2ax5A14 ILE 24 H 0.13 0.49 0.30 -0.55 8.25 8.62 2ax5A14 ILE 24 HA 0.13 0.18 0.89 -0.75 4.18 4.63 2ax5A14 ILE 24 HB 0.16 -0.07 -0.00 -0.04 1.89 1.93 2ax5A14 ILE 24 HG12 0.15 0.06 -0.17 -0.04 1.49 1.50 2ax5A14 ILE 24 HG13 0.21 -0.07 -0.78 -0.04 1.21 0.53 2ax5A14 ILE 24 HG23 0.20 -0.02 -0.08 -0.04 0.93 0.99 2ax5A14 ILE 24 HD13 0.27 -0.01 -0.14 -0.04 0.88 0.96 2ax5A14 LYS 25 H 0.13 0.21 0.15 -0.55 8.42 8.35 2ax5A14 LYS 25 HA 0.05 0.48 1.14 -0.75 4.32 5.24 2ax5A14 LYS 25 HB2 0.04 0.02 -0.05 -0.04 1.87 1.83 2ax5A14 LYS 25 HB3 0.06 -0.01 -0.09 -0.04 1.79 1.71 2ax5A14 LYS 25 HG2 0.09 -0.04 0.14 -0.04 1.46 1.62 2ax5A14 LYS 25 HG3 0.08 -0.00 0.03 -0.04 1.46 1.52 2ax5A14 LYS 25 HD2 0.04 0.01 -0.06 -0.04 1.69 1.65 2ax5A14 LYS 25 HD3 0.06 0.01 -0.04 -0.04 1.68 1.66 2ax5A14 LYS 25 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 2ax5A14 LYS 25 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2ax5A14 MET 26 H -0.01 0.36 0.23 -0.55 8.47 8.50 2ax5A14 MET 26 HA -0.34 0.16 0.98 -0.75 4.52 4.56 2ax5A14 MET 26 HB2 -0.08 -0.01 -0.01 -0.04 2.15 2.01 2ax5A14 MET 26 HB3 -0.11 -0.02 0.03 -0.04 2.03 1.89 2ax5A14 MET 26 HG2 -0.71 -0.01 0.05 -0.04 2.63 1.92 2ax5A14 MET 26 HG3 -0.52 0.04 -0.07 -0.04 2.56 1.97 2ax5A14 MET 26 HE3 0.01 0.03 -0.03 -0.04 2.10 2.07 2ax5A14 ASP 27 H -0.13 0.18 0.04 -0.55 8.40 7.94 2ax5A14 ASP 27 HA -0.03 0.35 0.88 -0.75 4.63 5.07 2ax5A14 ASP 27 HB2 -0.01 0.02 -0.10 -0.04 2.71 2.58 2ax5A14 ASP 27 HB3 -0.01 -0.04 0.12 -0.04 2.70 2.73 2ax5A14 LYS 28 H -0.07 0.08 -0.13 -0.55 8.42 7.76 2ax5A14 LYS 28 HA -0.01 0.17 0.63 -0.75 4.32 4.36 2ax5A14 LYS 28 HB2 -0.05 -0.06 0.06 -0.04 1.87 1.78 2ax5A14 LYS 28 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 2ax5A14 LYS 28 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 2ax5A14 LYS 28 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 2ax5A14 LYS 28 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 2ax5A14 LYS 28 HD3 0.05 0.01 -0.00 -0.04 1.68 1.69 2ax5A14 LYS 28 HE2 0.01 0.05 0.15 -0.04 2.99 3.17 2ax5A14 LYS 28 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2ax5A14 GLU 29 H -0.02 0.13 -0.01 -0.55 8.60 8.15 2ax5A14 GLU 29 HA -0.00 0.18 0.45 -0.75 4.29 4.16 2ax5A14 GLU 29 HB2 0.00 -0.07 -0.25 -0.04 2.09 1.73 2ax5A14 GLU 29 HB3 0.00 -0.08 -0.01 -0.04 1.99 1.86 2ax5A14 GLU 29 HG2 0.00 0.12 0.18 -0.04 2.34 2.60 2ax5A14 GLU 29 HG3 0.01 0.00 -0.22 -0.04 2.34 2.08 2ax5A14 ASP 30 H -0.00 0.14 0.09 -0.55 8.40 8.08 2ax5A14 ASP 30 HA -0.00 0.19 0.67 -0.75 4.63 4.73 2ax5A14 ASP 30 HB2 -0.00 -0.02 0.15 -0.04 2.71 2.80 2ax5A14 ASP 30 HB3 -0.01 0.03 0.00 -0.04 2.70 2.68 2ax5A14 PRO 31 HA -0.01 0.17 0.44 -0.51 4.44 4.54 2ax5A14 PRO 31 HB2 -0.00 0.01 0.20 -0.04 2.28 2.44 2ax5A14 PRO 31 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2ax5A14 PRO 31 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 2ax5A14 PRO 31 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 2ax5A14 PRO 31 HD2 -0.00 0.07 0.02 -0.04 3.68 3.73 2ax5A14 PRO 31 HD3 -0.00 0.04 0.22 -0.04 3.65 3.87 2ax5A14 VAL 32 H -0.00 0.58 -0.47 -0.55 8.24 7.80 2ax5A14 VAL 32 HA 0.01 0.01 0.42 -0.75 4.13 3.82 2ax5A14 VAL 32 HB 0.01 0.01 0.00 -0.04 2.12 2.10 2ax5A14 VAL 32 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 2ax5A14 VAL 32 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 2ax5A14 THR 33 H 0.04 0.08 0.19 -0.55 8.28 8.03 2ax5A14 THR 33 HA 0.05 0.18 0.99 -0.75 4.39 4.85 2ax5A14 THR 33 HB 0.08 0.07 0.10 -0.04 4.32 4.54 2ax5A14 THR 33 HG23 0.02 0.04 -0.17 -0.04 1.22 1.07 2ax5A14 VAL 34 H 0.17 0.84 0.25 -0.55 8.24 8.96 2ax5A14 VAL 34 HA 0.15 -0.00 0.37 -0.75 4.13 3.89 2ax5A14 VAL 34 HB 0.31 0.16 0.10 -0.04 2.12 2.64 2ax5A14 VAL 34 HG13 0.21 0.03 0.16 -0.04 0.97 1.33 2ax5A14 VAL 34 HG23 0.09 -0.03 -0.02 -0.04 0.95 0.95 2ax5A14 GLY 35 H 0.13 0.27 -0.11 -0.55 8.43 8.18 2ax5A14 GLY 35 HA2 0.18 0.06 0.33 -0.51 4.01 4.07 2ax5A14 GLY 35 HA3 0.12 0.06 0.25 -0.51 4.01 3.92 2ax5A14 ASP 36 H 0.10 0.30 -0.52 -0.55 8.40 7.72 2ax5A14 ASP 36 HA 0.09 0.08 0.42 -0.75 4.63 4.46 2ax5A14 ASP 36 HB2 0.06 0.24 0.14 -0.04 2.71 3.10 2ax5A14 ASP 36 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.68 2ax5A14 LEU 37 H 0.11 0.35 -0.12 -0.55 8.37 8.17 2ax5A14 LEU 37 HA 0.12 0.01 0.32 -0.75 4.35 4.05 2ax5A14 LEU 37 HB2 0.11 0.02 0.12 -0.04 1.64 1.85 2ax5A14 LEU 37 HB3 0.16 0.06 0.08 -0.04 1.64 1.90 2ax5A14 LEU 37 HG 0.11 -0.01 -0.07 -0.04 1.64 1.63 2ax5A14 LEU 37 HD13 0.20 -0.01 -0.19 -0.04 0.93 0.89 2ax5A14 LEU 37 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 2ax5A14 ILE 38 H 0.20 0.41 -0.20 -0.55 8.25 8.11 2ax5A14 ILE 38 HA 0.29 0.03 0.33 -0.75 4.18 4.07 2ax5A14 ILE 38 HB 0.19 0.12 0.01 -0.04 1.89 2.16 2ax5A14 ILE 38 HG12 0.49 -0.01 -0.05 -0.04 1.49 1.88 2ax5A14 ILE 38 HG13 0.35 -0.06 -0.03 -0.04 1.21 1.43 2ax5A14 ILE 38 HG23 0.19 -0.01 -0.08 -0.04 0.93 0.99 2ax5A14 ILE 38 HD13 0.25 -0.00 -0.09 -0.04 0.88 1.00 2ax5A14 ASP 39 H 0.15 0.33 -0.41 -0.55 8.40 7.92 2ax5A14 ASP 39 HA 0.11 0.03 0.34 -0.75 4.63 4.35 2ax5A14 ASP 39 HB2 0.10 0.13 0.17 -0.04 2.71 3.06 2ax5A14 ASP 39 HB3 0.12 0.05 0.07 -0.04 2.70 2.90 2ax5A14 HIS 40 H 0.22 0.62 -0.15 -0.55 8.41 8.55 2ax5A14 HIS 40 HA 0.05 -0.01 0.45 -0.75 4.63 4.36 2ax5A14 HIS 40 HB2 0.07 0.05 0.12 -0.04 3.26 3.46 2ax5A14 HIS 40 HB3 0.08 0.07 0.04 -0.04 3.20 3.35 2ax5A14 HIS 40 HD2 0.04 0.00 -0.04 -0.04 6.97 6.94 2ax5A14 HIS 40 HE1 0.02 0.02 0.04 -0.04 7.75 7.79 2ax5A14 ILE 41 H 0.19 0.43 -0.25 -0.55 8.25 8.06 2ax5A14 ILE 41 HA 0.02 0.00 0.44 -0.75 4.18 3.89 2ax5A14 ILE 41 HB 0.21 0.17 0.06 -0.04 1.89 2.29 2ax5A14 ILE 41 HG12 0.21 -0.03 -0.03 -0.04 1.49 1.59 2ax5A14 ILE 41 HG13 0.23 0.24 0.07 -0.04 1.21 1.70 2ax5A14 ILE 41 HG23 0.17 -0.02 -0.04 -0.04 0.93 1.00 2ax5A14 ILE 41 HD13 0.38 -0.03 -0.11 -0.04 0.88 1.08 2ax5A14 VAL 42 H 0.10 0.36 -0.35 -0.55 8.24 7.80 2ax5A14 VAL 42 HA 0.04 0.03 0.67 -0.75 4.13 4.12 2ax5A14 VAL 42 HB 0.08 0.06 0.03 -0.04 2.12 2.24 2ax5A14 VAL 42 HG13 0.05 -0.02 0.02 -0.04 0.97 0.99 2ax5A14 VAL 42 HG23 0.18 0.00 -0.08 -0.04 0.95 1.01 2ax5A14 SER 43 H -0.00 0.08 -0.40 -0.55 8.46 7.60 2ax5A14 SER 43 HA -0.00 0.15 0.87 -0.75 4.49 4.75 2ax5A14 SER 43 HB2 0.02 -0.03 0.23 -0.04 3.95 4.13 2ax5A14 SER 43 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 2ax5A14 THR 44 H -0.20 0.21 0.22 -0.55 8.28 7.96 2ax5A14 THR 44 HA -0.09 0.15 0.63 -0.75 4.39 4.33 2ax5A14 THR 44 HB -0.16 -0.04 0.08 -0.04 4.32 4.15 2ax5A14 THR 44 HG23 -0.53 0.02 0.08 -0.04 1.22 0.75 2ax5A14 MET 45 H -0.19 0.23 0.09 -0.55 8.47 8.06 2ax5A14 MET 45 HA -0.16 0.02 0.43 -0.75 4.52 4.06 2ax5A14 MET 45 HB2 -0.12 -0.05 0.25 -0.04 2.15 2.19 2ax5A14 MET 45 HB3 -0.17 0.19 0.16 -0.04 2.03 2.17 2ax5A14 MET 45 HG2 -0.33 0.01 0.02 -0.04 2.63 2.28 2ax5A14 MET 45 HG3 -0.17 -0.01 0.06 -0.04 2.56 2.39 2ax5A14 MET 45 HE3 -0.18 0.00 -0.05 -0.04 2.10 1.83 2ax5A14 ILE 46 H -0.09 0.36 -0.11 -0.55 8.25 7.86 2ax5A14 ILE 46 HA -0.11 0.14 0.87 -0.75 4.18 4.32 2ax5A14 ILE 46 HB -0.03 0.02 0.08 -0.04 1.89 1.92 2ax5A14 ILE 46 HG12 -0.23 -0.02 -0.08 -0.04 1.49 1.11 2ax5A14 ILE 46 HG13 -0.25 -0.05 -0.36 -0.04 1.21 0.51 2ax5A14 ILE 46 HG23 -0.05 -0.06 0.02 -0.04 0.93 0.80 2ax5A14 ILE 46 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 2ax5A14 ASN 47 H -0.05 0.04 0.08 -0.55 8.53 8.05 2ax5A14 ASN 47 HA -0.02 0.15 0.44 -0.75 4.76 4.57 2ax5A14 ASN 47 HB2 -0.04 0.13 -0.47 -0.04 2.88 2.46 2ax5A14 ASN 47 HB3 -0.03 -0.08 0.13 -0.04 2.79 2.77 2ax5A14 ASN 47 HD21 -0.02 -0.07 0.08 -0.04 7.03 6.98 2ax5A14 ASN 47 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.69 2ax5A14 ASN 48 H -0.02 0.07 0.18 -0.55 8.53 8.21 2ax5A14 ASN 48 HA -0.02 0.34 0.95 -0.75 4.76 5.28 2ax5A14 ASN 48 HB2 -0.04 -0.04 0.04 -0.04 2.88 2.80 2ax5A14 ASN 48 HB3 -0.02 -0.10 -0.05 -0.04 2.79 2.58 2ax5A14 ASN 48 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.92 2ax5A14 ASN 48 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 2ax5A14 PRO 49 HA 0.00 0.01 0.47 -0.51 4.44 4.41 2ax5A14 PRO 49 HB2 0.00 0.06 0.22 -0.04 2.28 2.52 2ax5A14 PRO 49 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2ax5A14 PRO 49 HG2 -0.00 0.04 0.14 -0.04 2.03 2.17 2ax5A14 PRO 49 HG3 -0.00 0.08 0.11 -0.04 2.03 2.17 2ax5A14 PRO 49 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 2ax5A14 PRO 49 HD3 -0.01 0.22 0.18 -0.04 3.65 4.00 2ax5A14 ASN 50 H 0.00 0.18 0.31 -0.55 8.53 8.48 2ax5A14 ASN 50 HA 0.00 0.14 0.47 -0.75 4.76 4.61 2ax5A14 ASN 50 HB2 -0.01 0.14 -0.34 -0.04 2.88 2.63 2ax5A14 ASN 50 HB3 -0.01 -0.03 -0.07 -0.04 2.79 2.64 2ax5A14 ASN 50 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 2ax5A14 ASN 50 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2ax5A14 ASP 51 H -0.01 0.19 0.21 -0.55 8.40 8.24 2ax5A14 ASP 51 HA -0.00 0.22 0.77 -0.75 4.63 4.87 2ax5A14 ASP 51 HB2 -0.03 0.05 -0.01 -0.04 2.71 2.67 2ax5A14 ASP 51 HB3 -0.03 0.11 0.07 -0.04 2.70 2.81 2ax5A14 VAL 52 H 0.02 0.17 0.26 -0.55 8.24 8.13 2ax5A14 VAL 52 HA 0.13 0.18 0.74 -0.75 4.13 4.43 2ax5A14 VAL 52 HB 0.02 0.01 0.12 -0.04 2.12 2.23 2ax5A14 VAL 52 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 2ax5A14 VAL 52 HG23 0.05 0.03 -0.08 -0.04 0.95 0.92 2ax5A14 SER 53 H 0.03 -0.06 0.02 -0.55 8.46 7.90 2ax5A14 SER 53 HA 0.03 0.23 0.35 -0.75 4.49 4.35 2ax5A14 SER 53 HB2 0.02 0.09 -0.10 -0.04 3.95 3.92 2ax5A14 SER 53 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 2ax5A14 ILE 54 H 0.05 -0.01 -0.68 -0.55 8.25 7.06 2ax5A14 ILE 54 HA 0.04 0.15 0.49 -0.75 4.18 4.10 2ax5A14 ILE 54 HB 0.06 0.04 -0.06 -0.04 1.89 1.87 2ax5A14 ILE 54 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 2ax5A14 ILE 54 HG13 0.03 -0.04 -0.10 -0.04 1.21 1.05 2ax5A14 ILE 54 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.87 2ax5A14 ILE 54 HD13 0.02 -0.01 0.02 -0.04 0.88 0.87 2ax5A14 PHE 55 H 0.17 0.07 -0.30 -0.55 8.34 7.73 2ax5A14 PHE 55 HA -0.04 0.03 0.51 -0.75 4.62 4.37 2ax5A14 PHE 55 HB2 -0.04 0.06 0.14 -0.04 3.15 3.26 2ax5A14 PHE 55 HB3 -0.03 0.04 0.12 -0.04 3.06 3.15 2ax5A14 PHE 55 HD2 -0.07 0.03 -0.02 -0.04 7.28 7.17 2ax5A14 PHE 55 HE2 -0.26 -0.03 -0.05 -0.04 7.38 6.99 2ax5A14 PHE 55 HZ -1.37 -0.04 -0.06 -0.04 7.32 5.81 2ax5A14 ILE 56 H 0.07 0.83 -0.04 -0.55 8.25 8.56 2ax5A14 ILE 56 HA -0.13 -0.02 0.87 -0.75 4.18 4.15 2ax5A14 ILE 56 HB 0.01 0.04 -0.01 -0.04 1.89 1.90 2ax5A14 ILE 56 HG12 -0.00 -0.08 -0.31 -0.04 1.49 1.06 2ax5A14 ILE 56 HG13 0.02 0.01 -0.12 -0.04 1.21 1.08 2ax5A14 ILE 56 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 2ax5A14 ILE 56 HD13 -0.30 0.01 -0.17 -0.04 0.88 0.38 2ax5A14 GLU 57 H -0.03 0.31 0.11 -0.55 8.60 8.44 2ax5A14 GLU 57 HA 0.00 0.21 0.57 -0.75 4.29 4.32 2ax5A14 GLU 57 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 2ax5A14 GLU 57 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 2ax5A14 GLU 57 HG2 0.01 -0.11 0.08 -0.04 2.34 2.28 2ax5A14 GLU 57 HG3 0.01 0.08 0.01 -0.04 2.34 2.40 2ax5A14 ASP 58 H 0.00 0.14 0.05 -0.55 8.40 8.05 2ax5A14 ASP 58 HA 0.01 0.08 0.47 -0.75 4.63 4.43 2ax5A14 ASP 58 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 2ax5A14 ASP 58 HB3 0.01 0.01 0.10 -0.04 2.70 2.77 2ax5A14 ASP 59 H 0.01 0.41 0.24 -0.55 8.40 8.50 2ax5A14 ASP 59 HA 0.01 0.01 0.25 -0.75 4.63 4.15 2ax5A14 ASP 59 HB2 0.01 -0.05 -0.21 -0.04 2.71 2.41 2ax5A14 ASP 59 HB3 0.01 0.12 0.18 -0.04 2.70 2.97 2ax5A14 SER 60 H -0.00 0.23 -0.48 -0.55 8.46 7.66 2ax5A14 SER 60 HA 0.01 -0.02 0.32 -0.75 4.49 4.05 2ax5A14 SER 60 HB2 0.01 0.27 -0.06 -0.04 3.95 4.13 2ax5A14 SER 60 HB3 0.01 -0.04 -0.30 -0.04 3.93 3.56 2ax5A14 ILE 61 H 0.02 0.09 0.07 -0.55 8.25 7.88 2ax5A14 ILE 61 HA -0.10 0.04 0.56 -0.75 4.18 3.93 2ax5A14 ILE 61 HB 0.09 -0.06 0.06 -0.04 1.89 1.95 2ax5A14 ILE 61 HG12 -0.22 0.07 0.01 -0.04 1.49 1.30 2ax5A14 ILE 61 HG13 -0.07 -0.07 0.01 -0.04 1.21 1.03 2ax5A14 ILE 61 HG23 -0.15 0.05 0.04 -0.04 0.93 0.83 2ax5A14 ILE 61 HD13 0.16 -0.01 -0.01 -0.04 0.88 0.98 2ax5A14 ARG 62 H -0.07 0.25 0.18 -0.55 8.46 8.26 2ax5A14 ARG 62 HA 0.01 0.13 0.66 -0.75 4.34 4.39 2ax5A14 ARG 62 HB2 0.02 0.06 0.06 -0.04 1.90 2.00 2ax5A14 ARG 62 HB3 0.00 -0.04 0.02 -0.04 1.80 1.73 2ax5A14 ARG 62 HG2 -0.02 0.01 -0.21 -0.04 1.67 1.42 2ax5A14 ARG 62 HG3 -0.01 -0.12 -0.02 -0.04 1.67 1.49 2ax5A14 ARG 62 HD2 0.04 0.03 0.01 -0.04 3.22 3.27 2ax5A14 ARG 62 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 2ax5A14 PRO 63 HA 0.08 0.03 0.43 -0.51 4.44 4.47 2ax5A14 PRO 63 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 2ax5A14 PRO 63 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2ax5A14 PRO 63 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 2ax5A14 PRO 63 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2ax5A14 PRO 63 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 2ax5A14 PRO 63 HD3 0.03 0.16 0.19 -0.04 3.65 4.00 2ax5A14 GLY 64 H 0.08 0.15 0.08 -0.55 8.43 8.19 2ax5A14 GLY 64 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 2ax5A14 GLY 64 HA3 0.05 0.24 0.84 -0.51 4.01 4.64 2ax5A14 ILE 65 H 0.06 0.30 -0.13 -0.55 8.25 7.93 2ax5A14 ILE 65 HA 0.08 0.01 0.53 -0.75 4.18 4.05 2ax5A14 ILE 65 HB 0.01 0.02 0.07 -0.04 1.89 1.96 2ax5A14 ILE 65 HG12 0.30 -0.04 0.00 -0.04 1.49 1.71 2ax5A14 ILE 65 HG13 0.10 -0.07 -0.05 -0.04 1.21 1.15 2ax5A14 ILE 65 HG23 0.18 0.00 -0.19 -0.04 0.93 0.88 2ax5A14 ILE 65 HD13 -0.10 0.09 0.06 -0.04 0.88 0.89 2ax5A14 ILE 66 H 0.04 0.59 0.29 -0.55 8.25 8.62 2ax5A14 ILE 66 HA -0.06 0.08 0.78 -0.75 4.18 4.22 2ax5A14 ILE 66 HB -0.03 0.05 0.33 -0.04 1.89 2.20 2ax5A14 ILE 66 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 2ax5A14 ILE 66 HG13 0.03 0.11 -0.03 -0.04 1.21 1.27 2ax5A14 ILE 66 HG23 -0.06 -0.04 -0.08 -0.04 0.93 0.71 2ax5A14 ILE 66 HD13 0.01 -0.02 0.07 -0.04 0.88 0.90 2ax5A14 THR 67 H -0.50 0.17 0.19 -0.55 8.28 7.59 2ax5A14 THR 67 HA -0.67 0.47 1.17 -0.75 4.39 4.61 2ax5A14 THR 67 HB -2.05 -0.12 0.18 -0.04 4.32 2.29 2ax5A14 THR 67 HG23 -1.15 0.05 0.00 -0.04 1.22 0.08 2ax5A14 LEU 68 H -0.38 0.46 0.22 -0.55 8.37 8.12 2ax5A14 LEU 68 HA -0.11 0.34 1.07 -0.75 4.35 4.90 2ax5A14 LEU 68 HB2 -0.16 -0.03 0.14 -0.04 1.64 1.56 2ax5A14 LEU 68 HB3 -0.10 -0.10 -0.03 -0.04 1.64 1.37 2ax5A14 LEU 68 HG -0.10 -0.06 -0.25 -0.04 1.64 1.19 2ax5A14 LEU 68 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.76 2ax5A14 LEU 68 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.62 2ax5A14 ILE 69 H -0.10 0.46 0.12 -0.55 8.25 8.19 2ax5A14 ILE 69 HA -0.20 0.11 0.81 -0.75 4.18 4.15 2ax5A14 ILE 69 HB -0.21 0.01 0.06 -0.04 1.89 1.71 2ax5A14 ILE 69 HG12 -0.26 -0.02 -0.04 -0.04 1.49 1.13 2ax5A14 ILE 69 HG13 -0.08 -0.10 -0.04 -0.04 1.21 0.94 2ax5A14 ILE 69 HG23 -0.49 0.03 -0.05 -0.04 0.93 0.37 2ax5A14 ILE 69 HD13 -0.31 0.03 -0.01 -0.04 0.88 0.55 2ax5A14 ASN 70 H -0.11 0.27 0.14 -0.55 8.53 8.27 2ax5A14 ASN 70 HA -0.05 0.01 0.29 -0.75 4.76 4.26 2ax5A14 ASN 70 HB2 -0.03 0.18 -0.09 -0.04 2.88 2.90 2ax5A14 ASN 70 HB3 -0.02 0.02 0.18 -0.04 2.79 2.93 2ax5A14 ASN 70 HD21 -0.01 0.03 0.06 -0.04 7.03 7.07 2ax5A14 ASN 70 HD22 -0.00 -0.08 0.12 -0.04 7.74 7.74 2ax5A14 ASP 71 H -0.07 0.08 -0.21 -0.55 8.40 7.66 2ax5A14 ASP 71 HA -0.04 -0.03 0.18 -0.75 4.63 3.98 2ax5A14 ASP 71 HB2 -0.02 0.26 -0.10 -0.04 2.71 2.80 2ax5A14 ASP 71 HB3 -0.02 -0.02 0.17 -0.04 2.70 2.80 2ax5A14 THR 72 H -0.05 -0.01 -0.69 -0.55 8.28 6.98 2ax5A14 THR 72 HA -0.01 0.16 0.77 -0.75 4.39 4.56 2ax5A14 THR 72 HB -0.02 0.04 -0.12 -0.04 4.32 4.17 2ax5A14 THR 72 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 2ax5A14 ASP 73 H 0.02 0.21 0.11 -0.55 8.40 8.20 2ax5A14 ASP 73 HA 0.13 0.16 0.71 -0.75 4.63 4.88 2ax5A14 ASP 73 HB2 0.04 0.09 0.21 -0.04 2.71 3.01 2ax5A14 ASP 73 HB3 0.09 -0.23 0.09 -0.04 2.70 2.60 2ax5A14 TRP 74 H 0.45 0.48 0.37 -0.55 7.97 8.72 2ax5A14 TRP 74 HA -0.14 0.16 0.29 -0.75 4.62 4.17 2ax5A14 TRP 74 HB2 -0.11 0.12 0.07 -0.04 3.23 3.26 2ax5A14 TRP 74 HB3 -0.17 0.02 0.08 -0.04 3.23 3.12 2ax5A14 TRP 74 HD1 -0.05 -0.15 0.26 -0.04 7.22 7.24 2ax5A14 TRP 74 HE1 -0.00 0.02 0.10 -0.04 10.20 10.27 2ax5A14 TRP 74 HE3 -0.03 0.14 -0.01 -0.04 7.59 7.65 2ax5A14 TRP 74 HZ2 0.03 0.06 0.01 -0.04 7.44 7.49 2ax5A14 TRP 74 HZ3 0.05 -0.01 -0.08 -0.04 7.13 7.06 2ax5A14 TRP 74 HH2 0.03 0.03 -0.04 -0.04 7.19 7.17 2ax5A14 GLU 75 H -0.06 0.07 -0.27 -0.55 8.60 7.80 2ax5A14 GLU 75 HA -0.47 0.01 0.52 -0.75 4.29 3.59 2ax5A14 GLU 75 HB2 -0.15 0.01 0.04 -0.04 2.09 1.94 2ax5A14 GLU 75 HB3 -0.25 0.05 0.04 -0.04 1.99 1.79 2ax5A14 GLU 75 HG2 -0.64 0.02 0.04 -0.04 2.34 1.72 2ax5A14 GLU 75 HG3 -1.74 -0.06 -0.01 -0.04 2.34 0.49 2ax5A14 LEU 76 H -0.02 0.07 -0.29 -0.55 8.37 7.59 2ax5A14 LEU 76 HA -0.03 0.07 0.41 -0.75 4.35 4.05 2ax5A14 LEU 76 HB2 0.02 0.00 0.18 -0.04 1.64 1.80 2ax5A14 LEU 76 HB3 0.01 0.06 0.03 -0.04 1.64 1.69 2ax5A14 LEU 76 HG -0.00 -0.06 0.04 -0.04 1.64 1.58 2ax5A14 LEU 76 HD13 0.01 -0.00 0.07 -0.04 0.93 0.96 2ax5A14 LEU 76 HD23 -0.00 0.02 0.08 -0.04 0.89 0.94 2ax5A14 GLU 77 H -0.02 0.17 -0.77 -0.55 8.60 7.44 2ax5A14 GLU 77 HA 0.02 0.18 0.75 -0.75 4.29 4.49 2ax5A14 GLU 77 HB2 0.08 0.04 0.01 -0.04 2.09 2.17 2ax5A14 GLU 77 HB3 0.12 -0.01 0.13 -0.04 1.99 2.19 2ax5A14 GLU 77 HG2 0.03 0.15 -0.31 -0.04 2.34 2.16 2ax5A14 GLU 77 HG3 0.03 -0.03 -0.26 -0.04 2.34 2.04 2ax5A14 GLY 78 H -0.05 0.28 -0.25 -0.55 8.43 7.86 2ax5A14 GLY 78 HA2 -0.07 -0.06 0.42 -0.51 4.01 3.78 2ax5A14 GLY 78 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 2ax5A14 GLU 79 H -0.24 0.10 0.17 -0.55 8.60 8.08 2ax5A14 GLU 79 HA -0.38 0.11 0.20 -0.75 4.29 3.46 2ax5A14 GLU 79 HB2 -0.35 -0.10 0.17 -0.04 2.09 1.78 2ax5A14 GLU 79 HB3 -0.71 0.05 -0.02 -0.04 1.99 1.27 2ax5A14 GLU 79 HG2 -1.47 0.05 0.01 -0.04 2.34 0.88 2ax5A14 GLU 79 HG3 -1.19 -0.05 -0.08 -0.04 2.34 0.98 2ax5A14 LYS 80 H -0.06 0.02 -0.01 -0.55 8.42 7.82 2ax5A14 LYS 80 HA 0.13 0.13 0.85 -0.75 4.32 4.68 2ax5A14 LYS 80 HB2 0.06 0.03 0.01 -0.04 1.87 1.93 2ax5A14 LYS 80 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 2ax5A14 LYS 80 HG2 0.05 0.09 -0.17 -0.04 1.46 1.39 2ax5A14 LYS 80 HG3 0.09 -0.29 0.09 -0.04 1.46 1.31 2ax5A14 LYS 80 HD2 0.07 -0.00 -0.03 -0.04 1.69 1.69 2ax5A14 LYS 80 HD3 0.04 0.06 -0.04 -0.04 1.68 1.69 2ax5A14 LYS 80 HE2 0.04 0.08 -0.07 -0.04 2.99 2.99 2ax5A14 LYS 80 HE3 0.05 -0.04 -0.08 -0.04 2.99 2.88 2ax5A14 ASP 81 H 0.00 -0.09 -0.09 -0.55 8.40 7.67 2ax5A14 ASP 81 HA 0.02 0.05 0.30 -0.75 4.63 4.24 2ax5A14 ASP 81 HB2 0.01 -0.09 0.07 -0.04 2.71 2.66 2ax5A14 ASP 81 HB3 0.01 0.08 -0.00 -0.04 2.70 2.75 2ax5A14 TYR 82 H 0.16 0.16 -0.62 -0.55 8.29 7.44 2ax5A14 TYR 82 HA 0.01 0.01 0.44 -0.75 4.56 4.27 2ax5A14 TYR 82 HB2 0.02 0.32 0.14 -0.04 3.06 3.51 2ax5A14 TYR 82 HB3 0.05 -0.10 0.08 -0.04 2.98 2.97 2ax5A14 TYR 82 HD2 0.03 -0.07 -0.13 -0.04 7.15 6.93 2ax5A14 TYR 82 HE2 0.01 -0.09 -0.08 -0.04 6.85 6.65 2ax5A14 ILE 83 H -0.30 0.11 0.28 -0.55 8.25 7.78 2ax5A14 ILE 83 HA -0.05 -0.01 0.62 -0.75 4.18 3.98 2ax5A14 ILE 83 HB -0.19 -0.01 0.12 -0.04 1.89 1.77 2ax5A14 ILE 83 HG12 -0.06 -0.04 0.04 -0.04 1.49 1.39 2ax5A14 ILE 83 HG13 -0.06 0.11 0.06 -0.04 1.21 1.28 2ax5A14 ILE 83 HG23 -0.06 0.03 -0.01 -0.04 0.93 0.85 2ax5A14 ILE 83 HD13 -0.10 -0.00 0.11 -0.04 0.88 0.84 2ax5A14 LEU 84 H -0.01 0.55 0.34 -0.55 8.37 8.71 2ax5A14 LEU 84 HA 0.11 0.02 0.31 -0.75 4.35 4.03 2ax5A14 LEU 84 HB2 0.02 0.18 0.03 -0.04 1.64 1.82 2ax5A14 LEU 84 HB3 0.04 -0.13 -0.00 -0.04 1.64 1.51 2ax5A14 LEU 84 HG 0.07 -0.08 -0.58 -0.04 1.64 1.02 2ax5A14 LEU 84 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 2ax5A14 LEU 84 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.82 2ax5A14 GLU 85 H 0.06 0.05 -0.05 -0.55 8.60 8.11 2ax5A14 GLU 85 HA -0.00 0.06 0.44 -0.75 4.29 4.04 2ax5A14 GLU 85 HB2 -0.04 0.13 -0.43 -0.04 2.09 1.71 2ax5A14 GLU 85 HB3 0.03 -0.05 -0.04 -0.04 1.99 1.89 2ax5A14 GLU 85 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.26 2ax5A14 GLU 85 HG3 -0.03 0.06 0.10 -0.04 2.34 2.43 2ax5A14 ASP 86 H 0.01 0.19 0.07 -0.55 8.40 8.12 2ax5A14 ASP 86 HA 0.03 -0.11 0.40 -0.75 4.63 4.19 2ax5A14 ASP 86 HB2 0.01 0.08 0.22 -0.04 2.71 2.98 2ax5A14 ASP 86 HB3 0.01 0.04 0.18 -0.04 2.70 2.89 2ax5A14 GLY 87 H 0.03 0.03 0.29 -0.55 8.43 8.22 2ax5A14 GLY 87 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 2ax5A14 GLY 87 HA3 0.02 0.20 0.92 -0.51 4.01 4.64 2ax5A14 ASP 88 H 0.04 -0.05 0.25 -0.55 8.40 8.09 2ax5A14 ASP 88 HA 0.03 0.22 0.93 -0.75 4.63 5.05 2ax5A14 ASP 88 HB2 0.08 0.09 0.10 -0.04 2.71 2.95 2ax5A14 ASP 88 HB3 0.07 -0.02 0.03 -0.04 2.70 2.75 2ax5A14 ILE 89 H -0.00 0.20 0.22 -0.55 8.25 8.12 2ax5A14 ILE 89 HA -0.02 0.21 1.09 -0.75 4.18 4.71 2ax5A14 ILE 89 HB -0.04 -0.09 0.09 -0.04 1.89 1.80 2ax5A14 ILE 89 HG12 -0.01 0.10 -0.18 -0.04 1.49 1.36 2ax5A14 ILE 89 HG13 -0.01 -0.03 -0.21 -0.04 1.21 0.92 2ax5A14 ILE 89 HG23 -0.05 0.04 0.07 -0.04 0.93 0.95 2ax5A14 ILE 89 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.79 2ax5A14 ILE 90 H -0.08 0.89 0.47 -0.55 8.25 8.98 2ax5A14 ILE 90 HA -0.21 0.13 0.97 -0.75 4.18 4.31 2ax5A14 ILE 90 HB -0.18 -0.04 -0.04 -0.04 1.89 1.58 2ax5A14 ILE 90 HG12 -0.06 -0.08 -0.51 -0.04 1.49 0.80 2ax5A14 ILE 90 HG13 -0.06 -0.01 -0.17 -0.04 1.21 0.92 2ax5A14 ILE 90 HG23 -0.48 0.00 -0.09 -0.04 0.93 0.32 2ax5A14 ILE 90 HD13 -0.14 0.02 -0.07 -0.04 0.88 0.65 2ax5A14 SER 91 H -0.39 0.27 0.24 -0.55 8.46 8.03 2ax5A14 SER 91 HA -0.28 0.11 1.11 -0.75 4.49 4.68 2ax5A14 SER 91 HB2 -0.22 -0.18 0.19 -0.04 3.95 3.70 2ax5A14 SER 91 HB3 -0.16 0.07 0.14 -0.04 3.93 3.94 2ax5A14 PHE 92 H -0.27 0.98 0.26 -0.55 8.34 8.76 2ax5A14 PHE 92 HA -0.29 0.40 1.08 -0.75 4.62 5.05 2ax5A14 PHE 92 HB2 -1.26 -0.03 -0.06 -0.04 3.15 1.76 2ax5A14 PHE 92 HB3 -0.28 -0.08 0.11 -0.04 3.06 2.76 2ax5A14 PHE 92 HD2 -0.59 0.05 -0.14 -0.04 7.28 6.55 2ax5A14 PHE 92 HE2 -0.18 0.00 -0.13 -0.04 7.38 7.03 2ax5A14 PHE 92 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.13 2ax5A14 THR 93 H -0.04 0.54 0.20 -0.55 8.28 8.42 2ax5A14 THR 93 HA 0.01 0.22 1.03 -0.75 4.39 4.90 2ax5A14 THR 93 HB -0.01 -0.00 0.14 -0.04 4.32 4.41 2ax5A14 THR 93 HG23 -0.03 0.01 0.01 -0.04 1.22 1.17 2ax5A14 SER 94 H 0.04 0.50 0.28 -0.55 8.46 8.74 2ax5A14 SER 94 HA 0.06 0.22 0.96 -0.75 4.49 4.98 2ax5A14 SER 94 HB2 0.07 0.02 0.03 -0.04 3.95 4.03 2ax5A14 SER 94 HB3 0.03 -0.27 0.30 -0.04 3.93 3.95 2ax5A14 THR 95 H 0.03 0.32 -0.11 -0.55 8.28 7.97 2ax5A14 THR 95 HA 0.03 0.16 0.86 -0.75 4.39 4.68 2ax5A14 THR 95 HB 0.02 -0.00 0.12 -0.04 4.32 4.41 2ax5A14 THR 95 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 2ax5A14 LEU 96 H 0.04 0.13 -0.04 -0.55 8.37 7.95 2ax5A14 LEU 96 HA 0.06 0.04 0.56 -0.75 4.35 4.26 2ax5A14 LEU 96 HB2 0.05 0.00 0.07 -0.04 1.64 1.71 2ax5A14 LEU 96 HB3 0.04 0.02 0.04 -0.04 1.64 1.70 2ax5A14 LEU 96 HG 0.06 -0.15 0.05 -0.04 1.64 1.56 2ax5A14 LEU 96 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2ax5A14 LEU 96 HD23 0.03 0.02 -0.41 -0.04 0.89 0.49 2ax5A14 HIS 97 H 0.14 0.09 0.23 -0.55 8.41 8.32 2ax5A14 HIS 97 HA 0.01 0.15 0.64 -0.75 4.63 4.68 2ax5A14 HIS 97 HB2 0.01 0.02 0.13 -0.04 3.26 3.39 2ax5A14 HIS 97 HB3 0.01 -0.03 0.09 -0.04 3.20 3.23 2ax5A14 HIS 97 HD2 0.01 0.04 0.04 -0.04 6.97 7.01 2ax5A14 HIS 97 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2ax5A14 GLY 98 H 0.08 0.12 0.14 -0.55 8.43 8.22 2ax5A14 GLY 98 HA2 -0.03 0.16 0.34 -0.51 4.01 3.98 2ax5A14 GLY 98 HA3 -0.05 0.02 0.31 -0.51 4.01 3.78 2ax5A14 GLY 99 H -0.01 0.12 0.04 -0.55 8.43 8.03 2ax5A14 GLY 99 HA2 0.01 0.06 0.18 -0.51 4.01 3.74 2ax5A14 GLY 99 HA3 0.02 0.23 0.67 -0.51 4.01 4.42