============================================================================= 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 0.569 1.412 -8.465 -99.200 -91.000 PHE 16 1.000 -2.434 -1.543 -7.502 -99.200 -91.000 HIS 22 0.900 -4.853 2.531 -8.016 -99.200 -91.000 HIS 40 0.900 -10.868 0.395 2.556 -99.200 -91.000 PHE 55 1.000 2.025 -5.735 -3.028 -99.200 -91.000 TRP 74 1.040 5.560 0.776 5.259 -99.200 -91.000 TRP6 74 1.020 4.671 -1.160 6.274 -99.200 -91.000 TYR 82 0.840 2.709 6.923 9.261 -99.200 -91.000 PHE 92 1.000 2.555 0.648 -0.961 -99.200 -91.000 HIS 97 0.900 10.238 -12.972 -7.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ax5A20 MET 1 HA 0.01 -0.07 0.11 -0.75 4.52 3.82 2ax5A20 MET 1 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 2ax5A20 MET 1 HB3 0.03 -0.05 -0.22 -0.04 2.03 1.75 2ax5A20 MET 1 HG2 0.04 -0.02 -0.14 -0.04 2.63 2.46 2ax5A20 MET 1 HG3 0.02 0.01 -0.03 -0.04 2.56 2.52 2ax5A20 MET 1 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.04 2ax5A20 VAL 2 H 0.00 0.46 0.03 -0.55 8.24 8.18 2ax5A20 VAL 2 HA 0.02 0.13 0.91 -0.75 4.13 4.44 2ax5A20 VAL 2 HB 0.00 -0.05 0.23 -0.04 2.12 2.26 2ax5A20 VAL 2 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.85 2ax5A20 VAL 2 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.96 2ax5A20 ASN 3 H 0.03 0.24 0.13 -0.55 8.53 8.38 2ax5A20 ASN 3 HA 0.05 0.25 0.70 -0.75 4.76 5.00 2ax5A20 ASN 3 HB2 0.03 -0.03 0.13 -0.04 2.88 2.98 2ax5A20 ASN 3 HB3 0.04 0.02 -0.01 -0.04 2.79 2.79 2ax5A20 ASN 3 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 2ax5A20 ASN 3 HD22 0.02 0.02 -0.04 -0.04 7.74 7.71 2ax5A20 VAL 4 H 0.07 0.52 0.38 -0.55 8.24 8.65 2ax5A20 VAL 4 HA 0.06 0.13 1.03 -0.75 4.13 4.59 2ax5A20 VAL 4 HB 0.10 0.04 -0.04 -0.04 2.12 2.18 2ax5A20 VAL 4 HG13 0.07 0.01 -0.21 -0.04 0.97 0.81 2ax5A20 VAL 4 HG23 0.10 -0.04 0.08 -0.04 0.95 1.06 2ax5A20 LYS 5 H 0.06 0.46 0.27 -0.55 8.42 8.66 2ax5A20 LYS 5 HA 0.05 0.29 1.12 -0.75 4.32 5.02 2ax5A20 LYS 5 HB2 0.02 -0.02 0.04 -0.04 1.87 1.86 2ax5A20 LYS 5 HB3 0.02 -0.01 0.22 -0.04 1.79 1.98 2ax5A20 LYS 5 HG2 -0.00 0.13 -0.01 -0.04 1.46 1.53 2ax5A20 LYS 5 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2ax5A20 LYS 5 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2ax5A20 LYS 5 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.48 2ax5A20 LYS 5 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2ax5A20 LYS 5 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2ax5A20 VAL 6 H 0.08 0.83 0.42 -0.55 8.24 9.02 2ax5A20 VAL 6 HA 0.10 0.27 1.14 -0.75 4.13 4.88 2ax5A20 VAL 6 HB 0.47 0.02 -0.06 -0.04 2.12 2.50 2ax5A20 VAL 6 HG13 0.28 0.00 -0.25 -0.04 0.97 0.96 2ax5A20 VAL 6 HG23 0.17 -0.01 -0.12 -0.04 0.95 0.95 2ax5A20 GLU 7 H 0.09 0.49 0.44 -0.55 8.60 9.08 2ax5A20 GLU 7 HA -0.32 0.44 1.16 -0.75 4.29 4.82 2ax5A20 GLU 7 HB2 -0.05 0.06 0.10 -0.04 2.09 2.16 2ax5A20 GLU 7 HB3 -0.06 -0.11 0.01 -0.04 1.99 1.79 2ax5A20 GLU 7 HG2 -0.13 -0.04 -0.04 -0.04 2.34 2.09 2ax5A20 GLU 7 HG3 -0.23 0.12 -0.11 -0.04 2.34 2.08 2ax5A20 PHE 8 H -0.50 0.47 0.29 -0.55 8.34 8.05 2ax5A20 PHE 8 HA 0.13 -0.04 0.54 -0.75 4.62 4.49 2ax5A20 PHE 8 HB2 0.11 -0.02 0.10 -0.04 3.15 3.30 2ax5A20 PHE 8 HB3 0.17 0.08 -0.02 -0.04 3.06 3.25 2ax5A20 PHE 8 HD2 -0.07 -0.06 -0.37 -0.04 7.28 6.74 2ax5A20 PHE 8 HE2 -0.33 0.04 -0.31 -0.04 7.38 6.74 2ax5A20 PHE 8 HZ -0.25 -0.03 -0.35 -0.04 7.32 6.65 2ax5A20 LEU 9 H 0.25 0.36 0.29 -0.55 8.37 8.72 2ax5A20 LEU 9 HA 0.17 0.26 0.83 -0.75 4.35 4.85 2ax5A20 LEU 9 HB2 0.09 -0.07 0.04 -0.04 1.64 1.66 2ax5A20 LEU 9 HB3 0.07 -0.03 0.17 -0.04 1.64 1.81 2ax5A20 LEU 9 HG 0.03 0.03 -0.04 -0.04 1.64 1.62 2ax5A20 LEU 9 HD13 0.02 0.10 0.11 -0.04 0.93 1.11 2ax5A20 LEU 9 HD23 0.02 0.02 -0.33 -0.04 0.89 0.56 2ax5A20 GLY 10 H 0.09 0.22 0.16 -0.55 8.43 8.36 2ax5A20 GLY 10 HA2 0.07 0.09 0.40 -0.51 4.01 4.05 2ax5A20 GLY 10 HA3 0.09 0.23 0.75 -0.51 4.01 4.57 2ax5A20 GLY 11 H 0.09 0.24 0.31 -0.55 8.43 8.53 2ax5A20 GLY 11 HA2 0.05 0.21 0.70 -0.51 4.01 4.46 2ax5A20 GLY 11 HA3 0.06 0.25 0.39 -0.51 4.01 4.20 2ax5A20 LEU 12 H 0.09 0.22 0.02 -0.55 8.37 8.16 2ax5A20 LEU 12 HA -0.14 0.12 0.37 -0.75 4.35 3.95 2ax5A20 LEU 12 HB2 0.18 0.04 0.08 -0.04 1.64 1.90 2ax5A20 LEU 12 HB3 -0.42 0.04 -0.11 -0.04 1.64 1.11 2ax5A20 LEU 12 HG 0.11 0.09 0.08 -0.04 1.64 1.88 2ax5A20 LEU 12 HD13 -0.62 0.01 0.00 -0.04 0.93 0.28 2ax5A20 LEU 12 HD23 0.19 0.00 0.05 -0.04 0.89 1.09 2ax5A20 ASP 13 H 0.22 0.08 -0.50 -0.55 8.40 7.65 2ax5A20 ASP 13 HA 0.45 0.05 0.33 -0.75 4.63 4.70 2ax5A20 ASP 13 HB2 0.18 0.03 0.04 -0.04 2.71 2.92 2ax5A20 ASP 13 HB3 0.32 0.15 0.11 -0.04 2.70 3.23 2ax5A20 ALA 14 H 0.07 0.13 -0.60 -0.55 8.40 7.46 2ax5A20 ALA 14 HA 0.05 0.04 0.52 -0.75 4.34 4.20 2ax5A20 ALA 14 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 2ax5A20 ILE 15 H -0.02 0.45 -0.05 -0.55 8.25 8.09 2ax5A20 ILE 15 HA -0.07 0.08 0.48 -0.75 4.18 3.91 2ax5A20 ILE 15 HB -0.27 -0.02 0.11 -0.04 1.89 1.67 2ax5A20 ILE 15 HG12 -0.07 -0.01 0.01 -0.04 1.49 1.38 2ax5A20 ILE 15 HG13 -0.05 0.17 0.07 -0.04 1.21 1.36 2ax5A20 ILE 15 HG23 -0.24 -0.01 0.01 -0.04 0.93 0.66 2ax5A20 ILE 15 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 2ax5A20 PHE 16 H -0.03 0.63 -0.01 -0.55 8.34 8.38 2ax5A20 PHE 16 HA -0.16 0.03 0.36 -0.75 4.62 4.09 2ax5A20 PHE 16 HB2 -0.29 0.11 0.08 -0.04 3.15 3.00 2ax5A20 PHE 16 HB3 0.06 -0.02 -0.11 -0.04 3.06 2.95 2ax5A20 PHE 16 HD2 -0.63 0.06 -0.09 -0.04 7.28 6.58 2ax5A20 PHE 16 HE2 -0.68 -0.02 -0.09 -0.04 7.38 6.55 2ax5A20 PHE 16 HZ -0.46 -0.03 -0.11 -0.04 7.32 6.68 2ax5A20 GLY 17 H 0.21 0.07 -0.08 -0.55 8.43 8.08 2ax5A20 GLY 17 HA2 0.07 0.12 0.20 -0.51 4.01 3.89 2ax5A20 GLY 17 HA3 0.12 0.06 0.43 -0.51 4.01 4.11 2ax5A20 LYS 18 H 0.11 0.46 0.23 -0.55 8.42 8.66 2ax5A20 LYS 18 HA 0.09 0.03 0.32 -0.75 4.32 4.01 2ax5A20 LYS 18 HB2 0.04 0.15 0.12 -0.04 1.87 2.15 2ax5A20 LYS 18 HB3 0.04 -0.06 0.17 -0.04 1.79 1.90 2ax5A20 LYS 18 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 2ax5A20 LYS 18 HG3 0.03 0.02 -0.19 -0.04 1.46 1.29 2ax5A20 LYS 18 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2ax5A20 LYS 18 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2ax5A20 LYS 18 HE2 0.03 -0.03 0.00 -0.04 2.99 2.94 2ax5A20 LYS 18 HE3 0.05 0.03 0.01 -0.04 2.99 3.03 2ax5A20 GLN 19 H 0.22 0.05 -0.06 -0.55 8.47 8.14 2ax5A20 GLN 19 HA 0.00 0.24 0.85 -0.75 4.36 4.70 2ax5A20 GLN 19 HB2 0.18 -0.04 -0.19 -0.04 2.15 2.06 2ax5A20 GLN 19 HB3 -0.06 -0.09 -0.08 -0.04 2.02 1.74 2ax5A20 GLN 19 HG2 -0.07 -0.01 0.03 -0.04 2.40 2.31 2ax5A20 GLN 19 HG3 0.00 0.19 -0.23 -0.04 2.39 2.31 2ax5A20 GLN 19 HE21 -0.04 0.07 -0.05 -0.04 6.97 6.91 2ax5A20 GLN 19 HE22 -0.17 -0.02 -0.02 -0.04 7.69 7.43 2ax5A20 ARG 20 H -0.21 0.12 0.09 -0.55 8.46 7.90 2ax5A20 ARG 20 HA -0.57 0.26 0.89 -0.75 4.34 4.16 2ax5A20 ARG 20 HB2 -0.14 -0.00 -0.01 -0.04 1.90 1.71 2ax5A20 ARG 20 HB3 -0.21 -0.00 0.04 -0.04 1.80 1.59 2ax5A20 ARG 20 HG2 -0.11 -0.07 0.05 -0.04 1.67 1.50 2ax5A20 ARG 20 HG3 -0.10 0.17 0.20 -0.04 1.67 1.91 2ax5A20 ARG 20 HD2 -0.02 0.05 -0.10 -0.04 3.22 3.11 2ax5A20 ARG 20 HD3 -0.06 -0.00 -0.05 -0.04 3.22 3.08 2ax5A20 VAL 21 H -0.27 0.09 0.20 -0.55 8.24 7.71 2ax5A20 VAL 21 HA -0.28 0.31 1.05 -0.75 4.13 4.45 2ax5A20 VAL 21 HB -0.13 -0.02 0.18 -0.04 2.12 2.10 2ax5A20 VAL 21 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.82 2ax5A20 VAL 21 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.75 2ax5A20 HIS 22 H -0.09 0.86 0.40 -0.55 8.41 9.04 2ax5A20 HIS 22 HA -0.06 0.18 0.93 -0.75 4.63 4.93 2ax5A20 HIS 22 HB2 -0.01 0.01 -0.08 -0.04 3.26 3.14 2ax5A20 HIS 22 HB3 -0.01 -0.03 -0.14 -0.04 3.20 2.98 2ax5A20 HIS 22 HD2 0.02 -0.04 0.05 -0.04 6.97 6.95 2ax5A20 HIS 22 HE1 0.16 0.04 -0.13 -0.04 7.75 7.78 2ax5A20 LYS 23 H 0.24 0.21 0.15 -0.55 8.42 8.46 2ax5A20 LYS 23 HA 0.09 0.39 1.19 -0.75 4.32 5.24 2ax5A20 LYS 23 HB2 0.04 -0.03 -0.05 -0.04 1.87 1.79 2ax5A20 LYS 23 HB3 0.07 -0.02 0.08 -0.04 1.79 1.88 2ax5A20 LYS 23 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.34 2ax5A20 LYS 23 HG3 0.06 0.10 -0.02 -0.04 1.46 1.56 2ax5A20 LYS 23 HD2 0.04 0.03 -0.18 -0.04 1.69 1.54 2ax5A20 LYS 23 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.51 2ax5A20 LYS 23 HE2 0.03 -0.04 -0.23 -0.04 2.99 2.72 2ax5A20 LYS 23 HE3 0.02 -0.01 -0.14 -0.04 2.99 2.82 2ax5A20 ILE 24 H 0.10 0.50 0.30 -0.55 8.25 8.60 2ax5A20 ILE 24 HA 0.11 0.16 0.83 -0.75 4.18 4.53 2ax5A20 ILE 24 HB 0.12 -0.02 0.08 -0.04 1.89 2.03 2ax5A20 ILE 24 HG12 0.10 0.03 -0.09 -0.04 1.49 1.49 2ax5A20 ILE 24 HG13 0.07 0.04 -0.22 -0.04 1.21 1.05 2ax5A20 ILE 24 HG23 0.21 0.01 -0.10 -0.04 0.93 1.01 2ax5A20 ILE 24 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.80 2ax5A20 LYS 25 H 0.16 0.18 0.06 -0.55 8.42 8.28 2ax5A20 LYS 25 HA 0.08 0.24 0.81 -0.75 4.32 4.70 2ax5A20 LYS 25 HB2 0.08 0.03 -0.07 -0.04 1.87 1.87 2ax5A20 LYS 25 HB3 0.11 -0.00 0.19 -0.04 1.79 2.04 2ax5A20 LYS 25 HG2 0.06 -0.01 -0.21 -0.04 1.46 1.26 2ax5A20 LYS 25 HG3 0.05 0.02 -0.10 -0.04 1.46 1.39 2ax5A20 LYS 25 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 2ax5A20 LYS 25 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 2ax5A20 LYS 25 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2ax5A20 LYS 25 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 2ax5A20 MET 26 H 0.03 0.43 -0.05 -0.55 8.47 8.34 2ax5A20 MET 26 HA -0.55 0.11 0.72 -0.75 4.52 4.04 2ax5A20 MET 26 HB2 -0.18 -0.01 0.04 -0.04 2.15 1.96 2ax5A20 MET 26 HB3 -0.11 0.05 0.18 -0.04 2.03 2.11 2ax5A20 MET 26 HG2 -0.21 -0.05 -0.09 -0.04 2.63 2.24 2ax5A20 MET 26 HG3 -0.83 0.03 -0.01 -0.04 2.56 1.72 2ax5A20 MET 26 HE3 -0.07 -0.00 -0.06 -0.04 2.10 1.93 2ax5A20 ASP 27 H -0.03 0.24 0.13 -0.55 8.40 8.20 2ax5A20 ASP 27 HA -0.01 0.17 0.72 -0.75 4.63 4.76 2ax5A20 ASP 27 HB2 0.02 0.05 0.22 -0.04 2.71 2.96 2ax5A20 ASP 27 HB3 0.03 0.01 0.05 -0.04 2.70 2.75 2ax5A20 LYS 28 H -0.08 0.12 -0.64 -0.55 8.42 7.26 2ax5A20 LYS 28 HA -0.02 0.14 0.60 -0.75 4.32 4.29 2ax5A20 LYS 28 HB2 -0.10 -0.07 -0.02 -0.04 1.87 1.64 2ax5A20 LYS 28 HB3 -0.04 0.07 0.02 -0.04 1.79 1.80 2ax5A20 LYS 28 HG2 -0.01 0.03 0.09 -0.04 1.46 1.52 2ax5A20 LYS 28 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 2ax5A20 LYS 28 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2ax5A20 LYS 28 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.58 2ax5A20 LYS 28 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2ax5A20 LYS 28 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 2ax5A20 GLU 29 H -0.01 0.01 0.04 -0.55 8.60 8.09 2ax5A20 GLU 29 HA -0.01 0.14 0.34 -0.75 4.29 4.01 2ax5A20 GLU 29 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.03 2ax5A20 GLU 29 HB3 -0.01 -0.09 0.08 -0.04 1.99 1.93 2ax5A20 GLU 29 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 2ax5A20 GLU 29 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 2ax5A20 ASP 30 H -0.01 0.09 0.11 -0.55 8.40 8.04 2ax5A20 ASP 30 HA -0.01 0.19 0.61 -0.75 4.63 4.66 2ax5A20 ASP 30 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.78 2ax5A20 ASP 30 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.66 2ax5A20 PRO 31 HA -0.04 0.18 0.40 -0.51 4.44 4.47 2ax5A20 PRO 31 HB2 -0.02 0.00 0.20 -0.04 2.28 2.41 2ax5A20 PRO 31 HB3 -0.03 0.06 0.10 -0.04 2.02 2.12 2ax5A20 PRO 31 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 2ax5A20 PRO 31 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 2ax5A20 PRO 31 HD2 -0.01 0.05 0.02 -0.04 3.68 3.70 2ax5A20 PRO 31 HD3 -0.01 0.05 0.22 -0.04 3.65 3.86 2ax5A20 VAL 32 H -0.02 0.60 -0.62 -0.55 8.24 7.66 2ax5A20 VAL 32 HA -0.00 0.02 0.52 -0.75 4.13 3.92 2ax5A20 VAL 32 HB -0.00 0.02 0.01 -0.04 2.12 2.10 2ax5A20 VAL 32 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2ax5A20 VAL 32 HG23 -0.02 -0.03 -0.34 -0.04 0.95 0.52 2ax5A20 THR 33 H 0.01 0.09 0.17 -0.55 8.28 8.01 2ax5A20 THR 33 HA 0.01 0.28 0.53 -0.75 4.39 4.46 2ax5A20 THR 33 HB 0.03 0.08 0.10 -0.04 4.32 4.48 2ax5A20 THR 33 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 2ax5A20 VAL 34 H 0.10 0.88 0.26 -0.55 8.24 8.93 2ax5A20 VAL 34 HA 0.18 0.01 0.38 -0.75 4.13 3.94 2ax5A20 VAL 34 HB 0.23 0.13 0.07 -0.04 2.12 2.52 2ax5A20 VAL 34 HG13 -0.11 0.02 0.14 -0.04 0.97 0.98 2ax5A20 VAL 34 HG23 0.29 -0.03 0.01 -0.04 0.95 1.18 2ax5A20 GLY 35 H 0.11 0.27 -0.15 -0.55 8.43 8.11 2ax5A20 GLY 35 HA2 0.30 0.06 0.33 -0.51 4.01 4.19 2ax5A20 GLY 35 HA3 0.16 0.06 0.25 -0.51 4.01 3.97 2ax5A20 ASP 36 H 0.10 0.37 -0.58 -0.55 8.40 7.75 2ax5A20 ASP 36 HA 0.08 0.07 0.41 -0.75 4.63 4.43 2ax5A20 ASP 36 HB2 0.05 0.30 0.09 -0.04 2.71 3.10 2ax5A20 ASP 36 HB3 0.02 -0.01 -0.09 -0.04 2.70 2.57 2ax5A20 LEU 37 H 0.12 0.34 -0.14 -0.55 8.37 8.14 2ax5A20 LEU 37 HA 0.10 0.00 0.34 -0.75 4.35 4.04 2ax5A20 LEU 37 HB2 0.15 0.04 0.13 -0.04 1.64 1.92 2ax5A20 LEU 37 HB3 0.22 0.06 0.07 -0.04 1.64 1.94 2ax5A20 LEU 37 HG 0.17 0.01 -0.07 -0.04 1.64 1.71 2ax5A20 LEU 37 HD13 0.15 -0.02 -0.13 -0.04 0.93 0.89 2ax5A20 LEU 37 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 2ax5A20 ILE 38 H 0.21 0.43 -0.19 -0.55 8.25 8.15 2ax5A20 ILE 38 HA 0.10 0.03 0.33 -0.75 4.18 3.88 2ax5A20 ILE 38 HB 0.17 0.12 0.02 -0.04 1.89 2.16 2ax5A20 ILE 38 HG12 0.27 -0.01 -0.03 -0.04 1.49 1.67 2ax5A20 ILE 38 HG13 0.33 -0.02 0.00 -0.04 1.21 1.48 2ax5A20 ILE 38 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.89 2ax5A20 ILE 38 HD13 0.47 0.01 -0.11 -0.04 0.88 1.21 2ax5A20 ASP 39 H 0.13 0.34 -0.43 -0.55 8.40 7.88 2ax5A20 ASP 39 HA 0.07 0.03 0.36 -0.75 4.63 4.34 2ax5A20 ASP 39 HB2 0.10 0.12 0.23 -0.04 2.71 3.12 2ax5A20 ASP 39 HB3 0.08 -0.05 -0.02 -0.04 2.70 2.68 2ax5A20 HIS 40 H 0.18 0.58 -0.18 -0.55 8.41 8.46 2ax5A20 HIS 40 HA 0.02 -0.00 0.43 -0.75 4.63 4.33 2ax5A20 HIS 40 HB2 0.05 0.09 0.14 -0.04 3.26 3.50 2ax5A20 HIS 40 HB3 0.04 0.01 -0.00 -0.04 3.20 3.21 2ax5A20 HIS 40 HD2 0.04 -0.12 -0.34 -0.04 6.97 6.50 2ax5A20 HIS 40 HE1 0.02 0.03 0.03 -0.04 7.75 7.78 2ax5A20 ILE 41 H 0.10 0.42 -0.26 -0.55 8.25 7.95 2ax5A20 ILE 41 HA -0.03 0.01 0.48 -0.75 4.18 3.89 2ax5A20 ILE 41 HB -0.02 0.15 0.02 -0.04 1.89 2.00 2ax5A20 ILE 41 HG12 0.02 -0.05 -0.06 -0.04 1.49 1.37 2ax5A20 ILE 41 HG13 0.09 0.12 0.03 -0.04 1.21 1.41 2ax5A20 ILE 41 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 2ax5A20 ILE 41 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.71 2ax5A20 VAL 42 H 0.01 0.30 -0.38 -0.55 8.24 7.63 2ax5A20 VAL 42 HA -0.08 0.08 0.76 -0.75 4.13 4.14 2ax5A20 VAL 42 HB 0.01 0.02 0.04 -0.04 2.12 2.16 2ax5A20 VAL 42 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.95 2ax5A20 VAL 42 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.80 2ax5A20 SER 43 H -0.03 0.09 -0.35 -0.55 8.46 7.63 2ax5A20 SER 43 HA -0.02 0.15 0.77 -0.75 4.49 4.64 2ax5A20 SER 43 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 2ax5A20 SER 43 HB3 0.03 0.07 0.04 -0.04 3.93 4.03 2ax5A20 THR 44 H -0.13 0.16 0.14 -0.55 8.28 7.91 2ax5A20 THR 44 HA -0.06 0.17 0.58 -0.75 4.39 4.32 2ax5A20 THR 44 HB -0.09 0.03 -0.04 -0.04 4.32 4.18 2ax5A20 THR 44 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.11 2ax5A20 MET 45 H -0.12 0.15 0.03 -0.55 8.47 7.98 2ax5A20 MET 45 HA -0.05 0.02 0.38 -0.75 4.52 4.11 2ax5A20 MET 45 HB2 -0.08 -0.01 0.27 -0.04 2.15 2.28 2ax5A20 MET 45 HB3 -0.08 0.19 0.09 -0.04 2.03 2.20 2ax5A20 MET 45 HG2 -0.03 -0.03 0.05 -0.04 2.63 2.58 2ax5A20 MET 45 HG3 -0.04 -0.08 0.03 -0.04 2.56 2.43 2ax5A20 MET 45 HE3 -0.21 -0.02 -0.05 -0.04 2.10 1.78 2ax5A20 ILE 46 H -0.09 0.21 -0.32 -0.55 8.25 7.50 2ax5A20 ILE 46 HA -0.11 0.12 0.90 -0.75 4.18 4.34 2ax5A20 ILE 46 HB -0.14 0.01 0.17 -0.04 1.89 1.88 2ax5A20 ILE 46 HG12 -0.31 0.01 -0.09 -0.04 1.49 1.05 2ax5A20 ILE 46 HG13 -0.19 0.02 -0.22 -0.04 1.21 0.78 2ax5A20 ILE 46 HG23 -0.17 -0.05 -0.02 -0.04 0.93 0.65 2ax5A20 ILE 46 HD13 -0.49 -0.03 -0.14 -0.04 0.88 0.18 2ax5A20 ASN 47 H -0.07 0.14 0.02 -0.55 8.53 8.07 2ax5A20 ASN 47 HA -0.05 0.23 0.69 -0.75 4.76 4.88 2ax5A20 ASN 47 HB2 -0.04 0.09 -0.22 -0.04 2.88 2.67 2ax5A20 ASN 47 HB3 -0.03 -0.08 0.17 -0.04 2.79 2.80 2ax5A20 ASN 47 HD21 -0.03 -0.09 0.06 -0.04 7.03 6.93 2ax5A20 ASN 47 HD22 -0.02 -0.06 0.06 -0.04 7.74 7.68 2ax5A20 ASN 48 H -0.07 0.11 0.03 -0.55 8.53 8.05 2ax5A20 ASN 48 HA -0.04 0.32 0.94 -0.75 4.76 5.23 2ax5A20 ASN 48 HB2 -0.05 0.06 -0.08 -0.04 2.88 2.77 2ax5A20 ASN 48 HB3 -0.07 -0.15 0.10 -0.04 2.79 2.63 2ax5A20 ASN 48 HD21 -0.05 -0.11 -0.11 -0.04 7.03 6.72 2ax5A20 ASN 48 HD22 -0.03 0.05 -0.08 -0.04 7.74 7.64 2ax5A20 PRO 49 HA -0.04 -0.02 0.44 -0.51 4.44 4.32 2ax5A20 PRO 49 HB2 -0.03 0.06 0.22 -0.04 2.28 2.50 2ax5A20 PRO 49 HB3 -0.03 0.05 0.11 -0.04 2.02 2.12 2ax5A20 PRO 49 HG2 -0.03 0.04 0.11 -0.04 2.03 2.12 2ax5A20 PRO 49 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 2ax5A20 PRO 49 HD2 -0.03 0.13 0.18 -0.04 3.68 3.92 2ax5A20 PRO 49 HD3 -0.03 0.21 0.13 -0.04 3.65 3.92 2ax5A20 ASN 50 H -0.06 0.30 0.35 -0.55 8.53 8.57 2ax5A20 ASN 50 HA -0.04 0.17 0.57 -0.75 4.76 4.71 2ax5A20 ASN 50 HB2 -0.05 -0.05 -0.35 -0.04 2.88 2.39 2ax5A20 ASN 50 HB3 -0.06 0.05 -0.07 -0.04 2.79 2.68 2ax5A20 ASN 50 HD21 -0.03 -0.04 -0.11 -0.04 7.03 6.81 2ax5A20 ASN 50 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 2ax5A20 ASP 51 H -0.09 0.21 0.24 -0.55 8.40 8.20 2ax5A20 ASP 51 HA -0.12 0.22 0.73 -0.75 4.63 4.70 2ax5A20 ASP 51 HB2 -0.33 0.03 -0.02 -0.04 2.71 2.35 2ax5A20 ASP 51 HB3 -0.19 0.14 0.07 -0.04 2.70 2.67 2ax5A20 VAL 52 H -0.10 0.13 0.21 -0.55 8.24 7.94 2ax5A20 VAL 52 HA -0.02 0.18 0.77 -0.75 4.13 4.31 2ax5A20 VAL 52 HB -0.07 -0.00 0.08 -0.04 2.12 2.08 2ax5A20 VAL 52 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.76 2ax5A20 VAL 52 HG23 -0.12 0.04 -0.04 -0.04 0.95 0.79 2ax5A20 SER 53 H -0.04 -0.07 0.00 -0.55 8.46 7.80 2ax5A20 SER 53 HA -0.03 0.18 0.33 -0.75 4.49 4.22 2ax5A20 SER 53 HB2 -0.04 -0.14 -0.22 -0.04 3.95 3.51 2ax5A20 SER 53 HB3 -0.03 0.11 -0.15 -0.04 3.93 3.82 2ax5A20 ILE 54 H -0.02 -0.02 -0.68 -0.55 8.25 6.98 2ax5A20 ILE 54 HA -0.05 0.16 0.60 -0.75 4.18 4.13 2ax5A20 ILE 54 HB -0.02 0.06 -0.04 -0.04 1.89 1.85 2ax5A20 ILE 54 HG12 -0.04 -0.02 -0.11 -0.04 1.49 1.28 2ax5A20 ILE 54 HG13 -0.03 -0.08 -0.11 -0.04 1.21 0.95 2ax5A20 ILE 54 HG23 -0.07 -0.01 -0.04 -0.04 0.93 0.77 2ax5A20 ILE 54 HD13 -0.03 0.05 0.03 -0.04 0.88 0.89 2ax5A20 PHE 55 H 0.08 0.02 -0.32 -0.55 8.34 7.56 2ax5A20 PHE 55 HA -0.10 0.03 0.49 -0.75 4.62 4.29 2ax5A20 PHE 55 HB2 -0.15 0.15 0.19 -0.04 3.15 3.29 2ax5A20 PHE 55 HB3 -0.14 -0.01 0.19 -0.04 3.06 3.05 2ax5A20 PHE 55 HD2 -0.12 0.03 -0.05 -0.04 7.28 7.10 2ax5A20 PHE 55 HE2 -0.14 -0.04 -0.04 -0.04 7.38 7.12 2ax5A20 PHE 55 HZ -0.21 -0.04 -0.04 -0.04 7.32 6.99 2ax5A20 ILE 56 H 0.02 0.80 -0.05 -0.55 8.25 8.47 2ax5A20 ILE 56 HA -0.17 -0.07 0.89 -0.75 4.18 4.08 2ax5A20 ILE 56 HB -0.00 0.06 -0.06 -0.04 1.89 1.84 2ax5A20 ILE 56 HG12 -0.13 -0.01 -0.19 -0.04 1.49 1.12 2ax5A20 ILE 56 HG13 0.21 -0.07 -0.28 -0.04 1.21 1.03 2ax5A20 ILE 56 HG23 -0.04 0.03 -0.22 -0.04 0.93 0.66 2ax5A20 ILE 56 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.81 2ax5A20 GLU 57 H -0.08 0.36 0.02 -0.55 8.60 8.36 2ax5A20 GLU 57 HA -0.04 0.25 0.75 -0.75 4.29 4.50 2ax5A20 GLU 57 HB2 -0.06 0.02 -0.02 -0.04 2.09 1.98 2ax5A20 GLU 57 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 2ax5A20 GLU 57 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.28 2ax5A20 GLU 57 HG3 -0.04 0.03 0.10 -0.04 2.34 2.39 2ax5A20 ASP 58 H -0.02 0.16 0.07 -0.55 8.40 8.06 2ax5A20 ASP 58 HA -0.01 0.05 0.42 -0.75 4.63 4.33 2ax5A20 ASP 58 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.83 2ax5A20 ASP 58 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 2ax5A20 ASP 59 H -0.01 0.29 0.29 -0.55 8.40 8.43 2ax5A20 ASP 59 HA 0.01 0.01 0.27 -0.75 4.63 4.16 2ax5A20 ASP 59 HB2 0.00 0.06 -0.40 -0.04 2.71 2.32 2ax5A20 ASP 59 HB3 0.01 -0.02 0.23 -0.04 2.70 2.88 2ax5A20 SER 60 H -0.02 0.28 -0.66 -0.55 8.46 7.52 2ax5A20 SER 60 HA 0.00 -0.01 0.44 -0.75 4.49 4.17 2ax5A20 SER 60 HB2 -0.01 0.03 -0.06 -0.04 3.95 3.87 2ax5A20 SER 60 HB3 0.00 0.16 -0.14 -0.04 3.93 3.92 2ax5A20 ILE 61 H -0.05 0.09 0.06 -0.55 8.25 7.81 2ax5A20 ILE 61 HA -0.17 -0.01 0.56 -0.75 4.18 3.81 2ax5A20 ILE 61 HB -0.18 -0.03 0.04 -0.04 1.89 1.67 2ax5A20 ILE 61 HG12 -0.21 0.05 0.01 -0.04 1.49 1.30 2ax5A20 ILE 61 HG13 -0.09 -0.07 0.01 -0.04 1.21 1.01 2ax5A20 ILE 61 HG23 -0.48 0.12 0.11 -0.04 0.93 0.65 2ax5A20 ILE 61 HD13 -0.07 -0.01 -0.00 -0.04 0.88 0.76 2ax5A20 ARG 62 H -0.26 0.36 0.23 -0.55 8.46 8.24 2ax5A20 ARG 62 HA -0.10 0.13 0.48 -0.75 4.34 4.09 2ax5A20 ARG 62 HB2 -0.20 0.13 0.07 -0.04 1.90 1.87 2ax5A20 ARG 62 HB3 -0.13 -0.02 -0.12 -0.04 1.80 1.49 2ax5A20 ARG 62 HG2 -0.10 -0.04 -0.02 -0.04 1.67 1.48 2ax5A20 ARG 62 HG3 -0.11 -0.04 -0.18 -0.04 1.67 1.30 2ax5A20 ARG 62 HD2 -0.12 0.33 -0.07 -0.04 3.22 3.32 2ax5A20 ARG 62 HD3 -0.16 -0.07 -0.04 -0.04 3.22 2.92 2ax5A20 PRO 63 HA -0.06 0.03 0.46 -0.51 4.44 4.36 2ax5A20 PRO 63 HB2 -0.02 0.01 0.12 -0.04 2.28 2.35 2ax5A20 PRO 63 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2ax5A20 PRO 63 HG2 -0.03 0.02 0.16 -0.04 2.03 2.14 2ax5A20 PRO 63 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 2ax5A20 PRO 63 HD2 -0.06 0.09 0.17 -0.04 3.68 3.83 2ax5A20 PRO 63 HD3 -0.05 0.19 0.20 -0.04 3.65 3.95 2ax5A20 GLY 64 H -0.08 0.22 0.27 -0.55 8.43 8.29 2ax5A20 GLY 64 HA2 -0.01 0.01 0.39 -0.51 4.01 3.90 2ax5A20 GLY 64 HA3 -0.01 0.10 0.31 -0.51 4.01 3.89 2ax5A20 ILE 65 H -0.11 0.26 0.18 -0.55 8.25 8.03 2ax5A20 ILE 65 HA 0.04 0.04 0.51 -0.75 4.18 4.01 2ax5A20 ILE 65 HB -0.17 -0.01 0.12 -0.04 1.89 1.78 2ax5A20 ILE 65 HG12 -0.29 0.09 0.14 -0.04 1.49 1.39 2ax5A20 ILE 65 HG13 -0.75 0.04 0.07 -0.04 1.21 0.53 2ax5A20 ILE 65 HG23 0.26 -0.01 -0.17 -0.04 0.93 0.97 2ax5A20 ILE 65 HD13 0.14 -0.00 -0.04 -0.04 0.88 0.93 2ax5A20 ILE 66 H 0.05 0.67 0.30 -0.55 8.25 8.72 2ax5A20 ILE 66 HA -0.04 0.14 0.94 -0.75 4.18 4.46 2ax5A20 ILE 66 HB 0.02 0.01 0.31 -0.04 1.89 2.19 2ax5A20 ILE 66 HG12 0.00 -0.00 -0.03 -0.04 1.49 1.42 2ax5A20 ILE 66 HG13 0.01 0.18 -0.04 -0.04 1.21 1.31 2ax5A20 ILE 66 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.80 2ax5A20 ILE 66 HD13 0.02 -0.03 0.02 -0.04 0.88 0.85 2ax5A20 THR 67 H -0.19 0.22 0.08 -0.55 8.28 7.85 2ax5A20 THR 67 HA -0.35 0.23 0.80 -0.75 4.39 4.32 2ax5A20 THR 67 HB -0.41 -0.02 0.10 -0.04 4.32 3.95 2ax5A20 THR 67 HG23 -1.23 -0.01 0.06 -0.04 1.22 0.00 2ax5A20 LEU 68 H -0.27 0.25 0.23 -0.55 8.37 8.03 2ax5A20 LEU 68 HA 0.02 0.25 0.97 -0.75 4.35 4.83 2ax5A20 LEU 68 HB2 -0.06 -0.14 0.09 -0.04 1.64 1.48 2ax5A20 LEU 68 HB3 -0.03 0.07 -0.06 -0.04 1.64 1.59 2ax5A20 LEU 68 HG -0.04 -0.05 -0.38 -0.04 1.64 1.13 2ax5A20 LEU 68 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2ax5A20 LEU 68 HD23 0.00 0.05 -0.21 -0.04 0.89 0.69 2ax5A20 ILE 69 H 0.01 0.42 -0.11 -0.55 8.25 8.02 2ax5A20 ILE 69 HA -0.08 0.14 0.91 -0.75 4.18 4.39 2ax5A20 ILE 69 HB -0.27 0.03 0.19 -0.04 1.89 1.80 2ax5A20 ILE 69 HG12 0.03 -0.05 -0.05 -0.04 1.49 1.38 2ax5A20 ILE 69 HG13 0.11 -0.01 -0.04 -0.04 1.21 1.24 2ax5A20 ILE 69 HG23 -0.61 0.01 -0.02 -0.04 0.93 0.27 2ax5A20 ILE 69 HD13 -0.92 0.00 0.09 -0.04 0.88 0.02 2ax5A20 ASN 70 H -0.04 0.50 0.24 -0.55 8.53 8.69 2ax5A20 ASN 70 HA -0.01 -0.01 0.35 -0.75 4.76 4.34 2ax5A20 ASN 70 HB2 -0.00 0.18 0.15 -0.04 2.88 3.17 2ax5A20 ASN 70 HB3 0.01 0.00 0.19 -0.04 2.79 2.95 2ax5A20 ASN 70 HD21 0.03 0.07 -0.16 -0.04 7.03 6.94 2ax5A20 ASN 70 HD22 0.12 -0.02 -0.00 -0.04 7.74 7.80 2ax5A20 ASP 71 H -0.02 0.09 -0.14 -0.55 8.40 7.78 2ax5A20 ASP 71 HA -0.01 -0.03 0.20 -0.75 4.63 4.03 2ax5A20 ASP 71 HB2 -0.01 0.13 -0.41 -0.04 2.71 2.39 2ax5A20 ASP 71 HB3 -0.00 0.00 0.20 -0.04 2.70 2.85 2ax5A20 THR 72 H -0.02 -0.01 -0.90 -0.55 8.28 6.79 2ax5A20 THR 72 HA -0.00 0.16 0.80 -0.75 4.39 4.60 2ax5A20 THR 72 HB -0.03 0.11 0.03 -0.04 4.32 4.39 2ax5A20 THR 72 HG23 -0.00 -0.04 0.07 -0.04 1.22 1.20 2ax5A20 ASP 73 H 0.01 0.12 0.11 -0.55 8.40 8.09 2ax5A20 ASP 73 HA 0.05 0.23 0.60 -0.75 4.63 4.76 2ax5A20 ASP 73 HB2 0.03 0.10 0.16 -0.04 2.71 2.95 2ax5A20 ASP 73 HB3 0.05 -0.36 0.13 -0.04 2.70 2.49 2ax5A20 TRP 74 H 0.20 0.07 0.25 -0.55 7.97 7.94 2ax5A20 TRP 74 HA -0.10 0.27 0.85 -0.75 4.62 4.89 2ax5A20 TRP 74 HB2 -0.06 0.21 0.15 -0.04 3.23 3.49 2ax5A20 TRP 74 HB3 -0.02 -0.03 0.05 -0.04 3.23 3.19 2ax5A20 TRP 74 HD1 -0.16 -0.05 -0.20 -0.04 7.22 6.77 2ax5A20 TRP 74 HE1 -0.03 -0.03 -0.03 -0.04 10.20 10.07 2ax5A20 TRP 74 HE3 0.01 -0.04 -0.06 -0.04 7.59 7.45 2ax5A20 TRP 74 HZ2 0.11 -0.07 -0.08 -0.04 7.44 7.36 2ax5A20 TRP 74 HZ3 0.03 -0.04 -0.09 -0.04 7.13 6.99 2ax5A20 TRP 74 HH2 0.06 -0.07 -0.13 -0.04 7.19 7.01 2ax5A20 GLU 75 H 0.17 0.03 0.17 -0.55 8.60 8.42 2ax5A20 GLU 75 HA 0.02 0.10 0.63 -0.75 4.29 4.29 2ax5A20 GLU 75 HB2 0.06 0.09 0.02 -0.04 2.09 2.22 2ax5A20 GLU 75 HB3 0.14 0.03 0.06 -0.04 1.99 2.18 2ax5A20 GLU 75 HG2 0.12 -0.07 0.13 -0.04 2.34 2.48 2ax5A20 GLU 75 HG3 0.06 0.00 -0.01 -0.04 2.34 2.36 2ax5A20 LEU 76 H 0.04 -0.08 -0.10 -0.55 8.37 7.68 2ax5A20 LEU 76 HA 0.01 0.11 0.32 -0.75 4.35 4.04 2ax5A20 LEU 76 HB2 0.02 -0.15 0.10 -0.04 1.64 1.56 2ax5A20 LEU 76 HB3 0.01 0.07 -0.11 -0.04 1.64 1.57 2ax5A20 LEU 76 HG 0.01 0.01 0.06 -0.04 1.64 1.68 2ax5A20 LEU 76 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2ax5A20 LEU 76 HD23 0.01 0.03 0.02 -0.04 0.89 0.90 2ax5A20 GLU 77 H -0.04 -0.06 -0.77 -0.55 8.60 7.19 2ax5A20 GLU 77 HA -0.00 0.25 0.89 -0.75 4.29 4.67 2ax5A20 GLU 77 HB2 -0.02 -0.05 -0.10 -0.04 2.09 1.89 2ax5A20 GLU 77 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2ax5A20 GLU 77 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 2ax5A20 GLU 77 HG3 0.03 0.02 -0.05 -0.04 2.34 2.30 2ax5A20 GLY 78 H -0.12 0.20 -0.08 -0.55 8.43 7.88 2ax5A20 GLY 78 HA2 -0.10 0.09 0.65 -0.51 4.01 4.14 2ax5A20 GLY 78 HA3 -0.05 -0.02 0.25 -0.51 4.01 3.68 2ax5A20 GLU 79 H -0.19 0.14 0.12 -0.55 8.60 8.13 2ax5A20 GLU 79 HA -1.14 0.17 0.37 -0.75 4.29 2.94 2ax5A20 GLU 79 HB2 -0.10 -0.12 0.22 -0.04 2.09 2.05 2ax5A20 GLU 79 HB3 0.04 0.05 0.02 -0.04 1.99 2.05 2ax5A20 GLU 79 HG2 0.28 -0.05 -0.17 -0.04 2.34 2.36 2ax5A20 GLU 79 HG3 0.02 0.03 0.09 -0.04 2.34 2.44 2ax5A20 LYS 80 H -0.23 0.02 0.09 -0.55 8.42 7.75 2ax5A20 LYS 80 HA -0.22 0.18 0.90 -0.75 4.32 4.43 2ax5A20 LYS 80 HB2 0.08 0.05 0.01 -0.04 1.87 1.97 2ax5A20 LYS 80 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2ax5A20 LYS 80 HG2 0.02 0.05 -0.18 -0.04 1.46 1.31 2ax5A20 LYS 80 HG3 0.08 -0.19 0.08 -0.04 1.46 1.39 2ax5A20 LYS 80 HD2 0.07 0.04 -0.02 -0.04 1.69 1.74 2ax5A20 LYS 80 HD3 0.06 0.03 -0.05 -0.04 1.68 1.68 2ax5A20 LYS 80 HE2 0.19 -0.07 0.01 -0.04 2.99 3.07 2ax5A20 LYS 80 HE3 0.13 0.06 -0.02 -0.04 2.99 3.12 2ax5A20 ASP 81 H -0.10 -0.03 0.05 -0.55 8.40 7.77 2ax5A20 ASP 81 HA -0.04 0.08 0.32 -0.75 4.63 4.23 2ax5A20 ASP 81 HB2 -0.06 -0.08 0.09 -0.04 2.71 2.62 2ax5A20 ASP 81 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.68 2ax5A20 TYR 82 H -0.07 -0.05 -0.75 -0.55 8.29 6.88 2ax5A20 TYR 82 HA -0.11 -0.01 0.31 -0.75 4.56 4.00 2ax5A20 TYR 82 HB2 -0.24 0.06 0.10 -0.04 3.06 2.94 2ax5A20 TYR 82 HB3 -0.27 -0.02 0.00 -0.04 2.98 2.65 2ax5A20 TYR 82 HD2 -0.09 -0.14 -0.20 -0.04 7.15 6.68 2ax5A20 TYR 82 HE2 -0.03 -0.07 -0.09 -0.04 6.85 6.63 2ax5A20 ILE 83 H -0.43 0.07 0.20 -0.55 8.25 7.53 2ax5A20 ILE 83 HA -0.10 0.04 0.50 -0.75 4.18 3.86 2ax5A20 ILE 83 HB -0.24 -0.00 0.09 -0.04 1.89 1.69 2ax5A20 ILE 83 HG12 -0.09 0.03 -0.03 -0.04 1.49 1.36 2ax5A20 ILE 83 HG13 -0.16 -0.03 0.12 -0.04 1.21 1.10 2ax5A20 ILE 83 HG23 -0.09 0.05 -0.10 -0.04 0.93 0.75 2ax5A20 ILE 83 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.75 2ax5A20 LEU 84 H -0.03 0.73 0.26 -0.55 8.37 8.78 2ax5A20 LEU 84 HA 0.13 0.00 0.33 -0.75 4.35 4.06 2ax5A20 LEU 84 HB2 0.02 0.14 0.12 -0.04 1.64 1.87 2ax5A20 LEU 84 HB3 0.05 -0.16 0.06 -0.04 1.64 1.54 2ax5A20 LEU 84 HG 0.08 0.08 -0.45 -0.04 1.64 1.32 2ax5A20 LEU 84 HD13 0.05 -0.05 -0.08 -0.04 0.93 0.80 2ax5A20 LEU 84 HD23 0.17 -0.03 -0.06 -0.04 0.89 0.92 2ax5A20 GLU 85 H 0.06 0.05 -0.04 -0.55 8.60 8.13 2ax5A20 GLU 85 HA -0.00 0.05 0.43 -0.75 4.29 4.02 2ax5A20 GLU 85 HB2 0.01 0.05 -0.07 -0.04 2.09 2.03 2ax5A20 GLU 85 HB3 -0.03 0.19 0.04 -0.04 1.99 2.15 2ax5A20 GLU 85 HG2 0.01 0.15 -0.26 -0.04 2.34 2.20 2ax5A20 GLU 85 HG3 0.09 -0.16 -0.05 -0.04 2.34 2.18 2ax5A20 ASP 86 H 0.01 0.16 0.08 -0.55 8.40 8.10 2ax5A20 ASP 86 HA 0.03 -0.02 0.37 -0.75 4.63 4.26 2ax5A20 ASP 86 HB2 0.01 0.02 0.20 -0.04 2.71 2.90 2ax5A20 ASP 86 HB3 0.01 0.03 0.17 -0.04 2.70 2.86 2ax5A20 GLY 87 H 0.04 0.27 0.41 -0.55 8.43 8.60 2ax5A20 GLY 87 HA2 0.03 -0.02 0.42 -0.51 4.01 3.93 2ax5A20 GLY 87 HA3 0.02 0.15 0.93 -0.51 4.01 4.60 2ax5A20 ASP 88 H 0.06 -0.03 0.28 -0.55 8.40 8.15 2ax5A20 ASP 88 HA 0.06 0.18 0.81 -0.75 4.63 4.93 2ax5A20 ASP 88 HB2 0.11 -0.03 0.08 -0.04 2.71 2.83 2ax5A20 ASP 88 HB3 0.11 0.13 0.07 -0.04 2.70 2.97 2ax5A20 ILE 89 H 0.04 0.17 0.23 -0.55 8.25 8.15 2ax5A20 ILE 89 HA 0.03 0.40 1.13 -0.75 4.18 4.99 2ax5A20 ILE 89 HB 0.00 -0.13 0.19 -0.04 1.89 1.91 2ax5A20 ILE 89 HG12 0.02 0.01 -0.07 -0.04 1.49 1.40 2ax5A20 ILE 89 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 2ax5A20 ILE 89 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 2ax5A20 ILE 89 HD13 0.01 0.05 -0.18 -0.04 0.88 0.72 2ax5A20 ILE 90 H 0.03 0.63 0.48 -0.55 8.25 8.84 2ax5A20 ILE 90 HA -0.06 0.25 1.10 -0.75 4.18 4.71 2ax5A20 ILE 90 HB 0.14 -0.03 0.01 -0.04 1.89 1.97 2ax5A20 ILE 90 HG12 0.13 -0.00 -0.11 -0.04 1.49 1.47 2ax5A20 ILE 90 HG13 0.02 0.17 -0.36 -0.04 1.21 1.00 2ax5A20 ILE 90 HG23 -0.26 0.01 -0.02 -0.04 0.93 0.61 2ax5A20 ILE 90 HD13 0.12 -0.01 -0.33 -0.04 0.88 0.62 2ax5A20 SER 91 H -0.30 0.35 0.39 -0.55 8.46 8.34 2ax5A20 SER 91 HA -0.03 0.18 1.07 -0.75 4.49 4.96 2ax5A20 SER 91 HB2 -0.11 -0.08 0.15 -0.04 3.95 3.87 2ax5A20 SER 91 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 2ax5A20 PHE 92 H 0.15 0.26 0.10 -0.55 8.34 8.30 2ax5A20 PHE 92 HA 0.05 0.12 0.58 -0.75 4.62 4.61 2ax5A20 PHE 92 HB2 0.23 0.03 0.20 -0.04 3.15 3.57 2ax5A20 PHE 92 HB3 0.20 -0.03 0.07 -0.04 3.06 3.26 2ax5A20 PHE 92 HD2 0.10 0.06 -0.13 -0.04 7.28 7.26 2ax5A20 PHE 92 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.20 2ax5A20 PHE 92 HZ 0.14 -0.02 -0.09 -0.04 7.32 7.31 2ax5A20 THR 93 H 0.07 0.69 0.21 -0.55 8.28 8.70 2ax5A20 THR 93 HA 0.14 -0.07 0.79 -0.75 4.39 4.50 2ax5A20 THR 93 HB 0.04 0.03 0.11 -0.04 4.32 4.46 2ax5A20 THR 93 HG23 0.05 0.00 -0.07 -0.04 1.22 1.17 2ax5A20 SER 94 H 0.12 0.27 0.12 -0.55 8.46 8.43 2ax5A20 SER 94 HA 0.09 0.17 0.98 -0.75 4.49 4.97 2ax5A20 SER 94 HB2 0.16 0.03 0.11 -0.04 3.95 4.22 2ax5A20 SER 94 HB3 0.11 -0.23 0.26 -0.04 3.93 4.03 2ax5A20 THR 95 H 0.05 0.26 0.10 -0.55 8.28 8.14 2ax5A20 THR 95 HA 0.04 0.10 0.63 -0.75 4.39 4.40 2ax5A20 THR 95 HB 0.02 0.05 0.03 -0.04 4.32 4.38 2ax5A20 THR 95 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 2ax5A20 LEU 96 H 0.04 0.12 0.07 -0.55 8.37 8.05 2ax5A20 LEU 96 HA 0.01 0.11 0.75 -0.75 4.35 4.46 2ax5A20 LEU 96 HB2 0.03 -0.01 0.11 -0.04 1.64 1.74 2ax5A20 LEU 96 HB3 0.09 0.07 0.00 -0.04 1.64 1.76 2ax5A20 LEU 96 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 2ax5A20 LEU 96 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 2ax5A20 LEU 96 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2ax5A20 HIS 97 H -0.07 0.15 0.12 -0.55 8.41 8.07 2ax5A20 HIS 97 HA 0.01 0.02 0.24 -0.75 4.63 4.15 2ax5A20 HIS 97 HB2 0.00 0.08 -0.44 -0.04 3.26 2.87 2ax5A20 HIS 97 HB3 0.01 0.05 0.20 -0.04 3.20 3.41 2ax5A20 HIS 97 HD2 0.00 0.02 -0.00 -0.04 6.97 6.94 2ax5A20 HIS 97 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 2ax5A20 GLY 98 H 0.04 0.06 -0.41 -0.55 8.43 7.58 2ax5A20 GLY 98 HA2 0.08 0.08 0.58 -0.51 4.01 4.24 2ax5A20 GLY 98 HA3 0.06 0.06 0.18 -0.51 4.01 3.80 2ax5A20 GLY 99 H 0.03 0.12 -0.03 -0.55 8.43 8.00 2ax5A20 GLY 99 HA2 0.03 0.30 0.64 -0.51 4.01 4.47 2ax5A20 GLY 99 HA3 0.02 0.05 0.13 -0.51 4.01 3.70