============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 -4.033 -10.807 -10.749 -99.200 -91.000 TYR 7 0.840 3.151 -9.054 -5.712 -99.200 -91.000 HIS 15 0.900 7.922 -8.373 0.800 -99.200 -91.000 TRP 22 1.040 5.703 -4.564 -1.233 -99.200 -91.000 TRP6 22 1.020 5.160 -6.495 -2.529 -99.200 -91.000 HIS 26 0.900 -10.498 1.250 -1.273 -99.200 -91.000 HIS 27 0.900 -10.990 -5.728 -2.695 -99.200 -91.000 TYR 30 0.840 -2.195 0.970 -4.703 -99.200 -91.000 PHE 35 1.000 4.482 8.460 -1.531 -99.200 -91.000 HIS 39 0.900 2.410 9.695 3.094 -99.200 -91.000 PHE 58 1.000 -5.818 6.404 0.456 -99.200 -91.000 HIS 63 0.900 -4.245 9.546 1.784 -99.200 -91.000 TYR 74 0.840 4.556 5.935 -5.361 -99.200 -91.000 HIS 80 0.900 -2.918 -15.788 -5.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axxA4 ASP 1 HA 0.01 -0.08 0.19 -0.75 4.63 4.01 1axxA4 ASP 1 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.64 1axxA4 ASP 1 HB3 0.00 -0.08 0.06 -0.04 2.70 2.64 1axxA4 LYS 2 H 0.00 0.02 0.08 -0.55 8.42 7.97 1axxA4 LYS 2 HA -0.00 -0.04 0.39 -0.75 4.32 3.92 1axxA4 LYS 2 HB2 -0.01 0.20 0.05 -0.04 1.87 2.07 1axxA4 LYS 2 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 1axxA4 LYS 2 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1axxA4 LYS 2 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.48 1axxA4 LYS 2 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1axxA4 LYS 2 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1axxA4 LYS 2 HE2 -0.00 0.01 -0.14 -0.04 2.99 2.82 1axxA4 LYS 2 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1axxA4 ASP 3 H -0.00 0.01 0.13 -0.55 8.40 7.99 1axxA4 ASP 3 HA 0.04 -0.02 0.31 -0.75 4.63 4.21 1axxA4 ASP 3 HB2 -0.03 0.04 -0.30 -0.04 2.71 2.38 1axxA4 ASP 3 HB3 0.09 0.09 0.07 -0.04 2.70 2.91 1axxA4 VAL 4 H 0.30 -0.02 0.07 -0.55 8.24 8.05 1axxA4 VAL 4 HA -0.04 0.23 0.72 -0.75 4.13 4.29 1axxA4 VAL 4 HB -0.34 -0.12 0.16 -0.04 2.12 1.78 1axxA4 VAL 4 HG13 -0.19 0.07 0.04 -0.04 0.97 0.85 1axxA4 VAL 4 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 1axxA4 LYS 5 H -0.32 0.06 0.05 -0.55 8.42 7.65 1axxA4 LYS 5 HA -0.37 0.25 0.55 -0.75 4.32 3.99 1axxA4 LYS 5 HB2 -0.28 0.23 0.07 -0.04 1.87 1.85 1axxA4 LYS 5 HB3 -0.68 -0.13 0.01 -0.04 1.79 0.95 1axxA4 LYS 5 HG2 -0.02 -0.08 -0.06 -0.04 1.46 1.26 1axxA4 LYS 5 HG3 -0.15 0.05 0.05 -0.04 1.46 1.36 1axxA4 LYS 5 HD2 -0.06 0.13 -0.13 -0.04 1.69 1.59 1axxA4 LYS 5 HD3 -0.11 0.04 -0.13 -0.04 1.68 1.43 1axxA4 LYS 5 HE2 -0.05 0.09 0.05 -0.04 2.99 3.05 1axxA4 LYS 5 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.88 1axxA4 TYR 6 H 0.03 0.21 -0.15 -0.55 8.29 7.83 1axxA4 TYR 6 HA -0.09 0.19 0.54 -0.75 4.56 4.44 1axxA4 TYR 6 HB2 -0.06 0.06 0.13 -0.04 3.06 3.15 1axxA4 TYR 6 HB3 0.01 -0.08 -0.00 -0.04 2.98 2.87 1axxA4 TYR 6 HD2 -0.08 0.07 -0.06 -0.04 7.15 7.03 1axxA4 TYR 6 HE2 -0.07 0.00 0.01 -0.04 6.85 6.75 1axxA4 TYR 7 H 0.14 0.74 0.38 -0.55 8.29 9.00 1axxA4 TYR 7 HA 0.14 0.14 0.81 -0.75 4.56 4.89 1axxA4 TYR 7 HB2 0.12 -0.01 0.02 -0.04 3.06 3.16 1axxA4 TYR 7 HB3 0.22 -0.03 -0.01 -0.04 2.98 3.11 1axxA4 TYR 7 HD2 0.01 -0.07 -0.05 -0.04 7.15 7.00 1axxA4 TYR 7 HE2 -0.12 -0.00 -0.10 -0.04 6.85 6.59 1axxA4 THR 8 H 0.15 0.18 0.16 -0.55 8.28 8.22 1axxA4 THR 8 HA 0.08 0.08 0.69 -0.75 4.39 4.48 1axxA4 THR 8 HB -0.05 -0.01 0.12 -0.04 4.32 4.33 1axxA4 THR 8 HG23 -0.47 0.05 0.02 -0.04 1.22 0.78 1axxA4 LEU 9 H 0.07 0.16 0.17 -0.55 8.37 8.23 1axxA4 LEU 9 HA 0.08 0.11 0.32 -0.75 4.35 4.10 1axxA4 LEU 9 HB2 0.04 -0.05 0.16 -0.04 1.64 1.75 1axxA4 LEU 9 HB3 0.04 0.10 0.02 -0.04 1.64 1.76 1axxA4 LEU 9 HG 0.05 0.08 0.04 -0.04 1.64 1.78 1axxA4 LEU 9 HD13 0.08 0.02 0.00 -0.04 0.93 0.98 1axxA4 LEU 9 HD23 0.08 -0.00 0.11 -0.04 0.89 1.03 1axxA4 GLU 10 H 0.02 0.08 -0.07 -0.55 8.60 8.08 1axxA4 GLU 10 HA 0.01 0.14 0.27 -0.75 4.29 3.95 1axxA4 GLU 10 HB2 0.01 0.03 0.08 -0.04 2.09 2.16 1axxA4 GLU 10 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1axxA4 GLU 10 HG2 -0.01 0.03 -0.24 -0.04 2.34 2.08 1axxA4 GLU 10 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.33 1axxA4 GLU 11 H 0.01 -0.02 -0.35 -0.55 8.60 7.69 1axxA4 GLU 11 HA -0.02 0.09 0.31 -0.75 4.29 3.92 1axxA4 GLU 11 HB2 0.01 -0.06 0.10 -0.04 2.09 2.11 1axxA4 GLU 11 HB3 0.04 0.00 0.12 -0.04 1.99 2.12 1axxA4 GLU 11 HG2 -0.14 0.03 0.00 -0.04 2.34 2.19 1axxA4 GLU 11 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1axxA4 ILE 12 H 0.06 0.55 -0.14 -0.55 8.25 8.17 1axxA4 ILE 12 HA 0.04 0.01 0.29 -0.75 4.18 3.76 1axxA4 ILE 12 HB 0.11 0.11 0.05 -0.04 1.89 2.12 1axxA4 ILE 12 HG12 0.33 -0.03 -0.12 -0.04 1.49 1.63 1axxA4 ILE 12 HG13 0.20 -0.02 -0.09 -0.04 1.21 1.26 1axxA4 ILE 12 HG23 0.22 -0.02 -0.14 -0.04 0.93 0.95 1axxA4 ILE 12 HD13 0.18 -0.03 -0.37 -0.04 0.88 0.62 1axxA4 GLN 13 H 0.03 0.57 -0.22 -0.55 8.47 8.31 1axxA4 GLN 13 HA 0.03 0.05 0.26 -0.75 4.36 3.95 1axxA4 GLN 13 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 1axxA4 GLN 13 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 1axxA4 GLN 13 HG2 0.01 0.17 0.10 -0.04 2.40 2.64 1axxA4 GLN 13 HG3 0.03 -0.08 -0.22 -0.04 2.39 2.08 1axxA4 GLN 13 HE21 0.02 0.06 0.03 -0.04 6.97 7.03 1axxA4 GLN 13 HE22 0.01 -0.12 -0.01 -0.04 7.69 7.54 1axxA4 LYS 14 H -0.01 0.35 -0.56 -0.55 8.42 7.64 1axxA4 LYS 14 HA -0.07 0.04 0.53 -0.75 4.32 4.07 1axxA4 LYS 14 HB2 -0.04 -0.02 0.05 -0.04 1.87 1.81 1axxA4 LYS 14 HB3 -0.02 0.16 0.18 -0.04 1.79 2.06 1axxA4 LYS 14 HG2 -0.11 -0.02 0.06 -0.04 1.46 1.35 1axxA4 LYS 14 HG3 -0.07 -0.08 -0.01 -0.04 1.46 1.26 1axxA4 LYS 14 HD2 -0.20 0.04 -0.11 -0.04 1.69 1.39 1axxA4 LYS 14 HD3 -0.39 -0.03 -0.21 -0.04 1.68 1.01 1axxA4 LYS 14 HE2 -0.15 -0.01 -0.02 -0.04 2.99 2.76 1axxA4 LYS 14 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.81 1axxA4 HIS 15 H -0.02 0.39 -0.13 -0.55 8.41 8.11 1axxA4 HIS 15 HA -0.27 0.00 0.66 -0.75 4.63 4.27 1axxA4 HIS 15 HB2 -0.60 0.09 0.28 -0.04 3.26 3.00 1axxA4 HIS 15 HB3 -0.68 -0.03 0.15 -0.04 3.20 2.59 1axxA4 HIS 15 HD2 -0.47 0.22 0.02 -0.04 6.97 6.69 1axxA4 HIS 15 HE1 -0.39 -0.01 -0.03 -0.04 7.75 7.27 1axxA4 LYS 16 H -0.14 0.33 0.03 -0.55 8.42 8.08 1axxA4 LYS 16 HA -0.01 0.06 0.67 -0.75 4.32 4.29 1axxA4 LYS 16 HB2 -0.02 0.11 -0.35 -0.04 1.87 1.56 1axxA4 LYS 16 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.80 1axxA4 LYS 16 HG2 0.00 -0.09 -0.05 -0.04 1.46 1.28 1axxA4 LYS 16 HG3 0.02 -0.01 -0.51 -0.04 1.46 0.92 1axxA4 LYS 16 HD2 -0.01 -0.16 0.05 -0.04 1.69 1.53 1axxA4 LYS 16 HD3 0.01 0.13 -0.08 -0.04 1.68 1.70 1axxA4 LYS 16 HE2 0.00 -0.13 0.06 -0.04 2.99 2.88 1axxA4 LYS 16 HE3 0.01 0.27 0.13 -0.04 2.99 3.36 1axxA4 ASP 17 H -0.05 0.31 0.10 -0.55 8.40 8.21 1axxA4 ASP 17 HA -0.03 0.20 0.61 -0.75 4.63 4.65 1axxA4 ASP 17 HB2 -0.07 0.10 -0.29 -0.04 2.71 2.41 1axxA4 ASP 17 HB3 -0.07 -0.03 -0.10 -0.04 2.70 2.46 1axxA4 SER 18 H -0.02 0.22 0.08 -0.55 8.46 8.19 1axxA4 SER 18 HA 0.01 0.04 0.31 -0.75 4.49 4.09 1axxA4 SER 18 HB2 -0.01 0.04 0.22 -0.04 3.95 4.16 1axxA4 SER 18 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1axxA4 LYS 19 H 0.01 0.43 0.39 -0.55 8.42 8.70 1axxA4 LYS 19 HA 0.01 0.07 0.53 -0.75 4.32 4.18 1axxA4 LYS 19 HB2 -0.03 -0.00 -0.07 -0.04 1.87 1.74 1axxA4 LYS 19 HB3 -0.02 0.12 -0.03 -0.04 1.79 1.82 1axxA4 LYS 19 HG2 -0.05 -0.14 -0.77 -0.04 1.46 0.46 1axxA4 LYS 19 HG3 -0.08 0.00 -0.13 -0.04 1.46 1.22 1axxA4 LYS 19 HD2 -0.07 0.02 -0.12 -0.04 1.69 1.48 1axxA4 LYS 19 HD3 -0.12 0.01 -0.11 -0.04 1.68 1.42 1axxA4 LYS 19 HE2 -0.18 0.00 -0.09 -0.04 2.99 2.69 1axxA4 LYS 19 HE3 -0.09 -0.00 -0.08 -0.04 2.99 2.78 1axxA4 SER 20 H -0.00 0.41 0.10 -0.55 8.46 8.42 1axxA4 SER 20 HA 0.16 0.04 0.71 -0.75 4.49 4.64 1axxA4 SER 20 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.95 1axxA4 SER 20 HB3 0.07 -0.00 0.01 -0.04 3.93 3.97 1axxA4 THR 21 H 0.21 0.08 0.06 -0.55 8.28 8.08 1axxA4 THR 21 HA 0.13 0.26 0.78 -0.75 4.39 4.81 1axxA4 THR 21 HB 0.12 -0.10 -0.03 -0.04 4.32 4.26 1axxA4 THR 21 HG23 0.07 0.03 -0.28 -0.04 1.22 1.00 1axxA4 TRP 22 H 0.31 0.49 0.25 -0.55 7.97 8.47 1axxA4 TRP 22 HA 0.02 0.21 1.05 -0.75 4.62 5.14 1axxA4 TRP 22 HB2 0.00 0.21 0.20 -0.04 3.23 3.60 1axxA4 TRP 22 HB3 -0.05 -0.04 0.06 -0.04 3.23 3.16 1axxA4 TRP 22 HD1 0.02 -0.19 -0.63 -0.04 7.22 6.39 1axxA4 TRP 22 HE1 -0.04 -0.03 -0.06 -0.04 10.20 10.04 1axxA4 TRP 22 HE3 -0.29 -0.04 -0.06 -0.04 7.59 7.17 1axxA4 TRP 22 HZ2 -0.27 0.02 -0.05 -0.04 7.44 7.11 1axxA4 TRP 22 HZ3 -1.42 -0.06 -0.11 -0.04 7.13 5.50 1axxA4 TRP 22 HH2 -1.19 0.02 -0.07 -0.04 7.19 5.91 1axxA4 VAL 23 H 0.10 0.66 0.40 -0.55 8.24 8.86 1axxA4 VAL 23 HA 0.09 0.14 0.85 -0.75 4.13 4.46 1axxA4 VAL 23 HB 0.01 -0.09 -0.09 -0.04 2.12 1.92 1axxA4 VAL 23 HG13 0.03 0.05 -0.19 -0.04 0.97 0.82 1axxA4 VAL 23 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 1axxA4 ILE 24 H 0.05 0.41 0.18 -0.55 8.25 8.34 1axxA4 ILE 24 HA 0.06 0.32 0.99 -0.75 4.18 4.80 1axxA4 ILE 24 HB 0.02 0.03 -0.16 -0.04 1.89 1.73 1axxA4 ILE 24 HG12 0.05 0.01 -0.21 -0.04 1.49 1.30 1axxA4 ILE 24 HG13 0.01 0.03 -0.10 -0.04 1.21 1.11 1axxA4 ILE 24 HG23 0.08 -0.02 -0.23 -0.04 0.93 0.72 1axxA4 ILE 24 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 1axxA4 LEU 25 H 0.25 0.55 0.14 -0.55 8.37 8.77 1axxA4 LEU 25 HA -0.15 -0.11 0.77 -0.75 4.35 4.10 1axxA4 LEU 25 HB2 -0.17 0.08 0.08 -0.04 1.64 1.58 1axxA4 LEU 25 HB3 -0.43 0.00 0.02 -0.04 1.64 1.20 1axxA4 LEU 25 HG -0.15 0.06 -0.11 -0.04 1.64 1.40 1axxA4 LEU 25 HD13 -0.98 0.03 -0.09 -0.04 0.93 -0.15 1axxA4 LEU 25 HD23 -0.23 -0.02 -0.27 -0.04 0.89 0.33 1axxA4 HIS 26 H -0.30 0.05 0.17 -0.55 8.41 7.79 1axxA4 HIS 26 HA -0.18 0.05 0.39 -0.75 4.63 4.13 1axxA4 HIS 26 HB2 0.01 0.05 -0.01 -0.04 3.26 3.27 1axxA4 HIS 26 HB3 0.06 0.08 0.03 -0.04 3.20 3.34 1axxA4 HIS 26 HD2 -0.16 -0.03 -0.22 -0.04 6.97 6.51 1axxA4 HIS 26 HE1 0.06 0.05 -0.04 -0.04 7.75 7.77 1axxA4 HIS 27 H 0.15 0.38 0.43 -0.55 8.41 8.82 1axxA4 HIS 27 HA 0.04 0.08 0.56 -0.75 4.63 4.56 1axxA4 HIS 27 HB2 0.04 0.01 0.05 -0.04 3.26 3.32 1axxA4 HIS 27 HB3 0.03 -0.02 0.20 -0.04 3.20 3.37 1axxA4 HIS 27 HD2 0.09 -0.05 -0.18 -0.04 6.97 6.79 1axxA4 HIS 27 HE1 0.04 0.01 0.00 -0.04 7.75 7.76 1axxA4 LYS 28 H 0.06 0.52 0.08 -0.55 8.42 8.53 1axxA4 LYS 28 HA -0.16 0.06 0.92 -0.75 4.32 4.38 1axxA4 LYS 28 HB2 0.08 -0.01 0.08 -0.04 1.87 1.97 1axxA4 LYS 28 HB3 -0.60 0.07 0.02 -0.04 1.79 1.24 1axxA4 LYS 28 HG2 -0.22 0.10 0.12 -0.04 1.46 1.42 1axxA4 LYS 28 HG3 -0.08 0.13 0.07 -0.04 1.46 1.54 1axxA4 LYS 28 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.62 1axxA4 LYS 28 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 1axxA4 LYS 28 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.91 1axxA4 LYS 28 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.83 1axxA4 VAL 29 H -0.35 0.60 0.21 -0.55 8.24 8.15 1axxA4 VAL 29 HA -0.13 0.17 0.91 -0.75 4.13 4.33 1axxA4 VAL 29 HB -0.15 -0.06 -0.13 -0.04 2.12 1.74 1axxA4 VAL 29 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.61 1axxA4 VAL 29 HG23 0.06 -0.01 -0.33 -0.04 0.95 0.63 1axxA4 TYR 30 H -0.05 0.72 0.45 -0.55 8.29 8.86 1axxA4 TYR 30 HA -0.17 0.27 0.96 -0.75 4.56 4.87 1axxA4 TYR 30 HB2 -0.12 -0.07 0.09 -0.04 3.06 2.92 1axxA4 TYR 30 HB3 -0.10 0.09 -0.05 -0.04 2.98 2.88 1axxA4 TYR 30 HD2 -0.08 0.07 -0.18 -0.04 7.15 6.91 1axxA4 TYR 30 HE2 -0.08 0.07 -0.18 -0.04 6.85 6.62 1axxA4 ASP 31 H -0.07 0.62 0.27 -0.55 8.40 8.67 1axxA4 ASP 31 HA -0.24 0.12 0.95 -0.75 4.63 4.71 1axxA4 ASP 31 HB2 -0.59 0.02 0.07 -0.04 2.71 2.17 1axxA4 ASP 31 HB3 -0.09 0.13 0.21 -0.04 2.70 2.91 1axxA4 LEU 32 H 0.11 0.75 0.29 -0.55 8.37 8.97 1axxA4 LEU 32 HA 0.00 0.21 0.74 -0.75 4.35 4.54 1axxA4 LEU 32 HB2 0.06 0.08 -0.00 -0.04 1.64 1.74 1axxA4 LEU 32 HB3 0.15 -0.03 0.03 -0.04 1.64 1.75 1axxA4 LEU 32 HG -0.00 -0.01 -0.33 -0.04 1.64 1.26 1axxA4 LEU 32 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 1axxA4 LEU 32 HD23 -0.45 0.06 -0.22 -0.04 0.89 0.24 1axxA4 THR 33 H 0.18 0.18 -0.13 -0.55 8.28 7.96 1axxA4 THR 33 HA 0.13 0.01 0.37 -0.75 4.39 4.15 1axxA4 THR 33 HB 0.18 0.05 0.13 -0.04 4.32 4.64 1axxA4 THR 33 HG23 0.12 0.04 -0.02 -0.04 1.22 1.32 1axxA4 LYS 34 H 0.19 0.18 -0.17 -0.55 8.42 8.06 1axxA4 LYS 34 HA 0.13 0.13 0.63 -0.75 4.32 4.46 1axxA4 LYS 34 HB2 0.19 0.05 0.05 -0.04 1.87 2.12 1axxA4 LYS 34 HB3 0.14 0.03 0.17 -0.04 1.79 2.09 1axxA4 LYS 34 HG2 0.11 -0.04 -0.14 -0.04 1.46 1.35 1axxA4 LYS 34 HG3 0.11 0.03 0.00 -0.04 1.46 1.57 1axxA4 LYS 34 HD2 0.08 -0.01 0.03 -0.04 1.69 1.76 1axxA4 LYS 34 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 1axxA4 LYS 34 HE2 0.06 0.01 0.01 -0.04 2.99 3.02 1axxA4 LYS 34 HE3 0.07 0.01 0.01 -0.04 2.99 3.04 1axxA4 PHE 35 H 0.20 0.44 -0.76 -0.55 8.34 7.67 1axxA4 PHE 35 HA 0.06 0.12 0.70 -0.75 4.62 4.75 1axxA4 PHE 35 HB2 -0.15 0.03 -0.17 -0.04 3.15 2.82 1axxA4 PHE 35 HB3 -0.24 0.04 0.02 -0.04 3.06 2.85 1axxA4 PHE 35 HD2 -0.11 0.02 -0.06 -0.04 7.28 7.10 1axxA4 PHE 35 HE2 0.05 0.03 -0.13 -0.04 7.38 7.28 1axxA4 PHE 35 HZ 0.19 -0.00 -0.05 -0.04 7.32 7.41 1axxA4 LEU 36 H 0.06 0.25 -0.00 -0.55 8.37 8.13 1axxA4 LEU 36 HA -0.09 0.10 0.36 -0.75 4.35 3.96 1axxA4 LEU 36 HB2 0.02 0.00 0.18 -0.04 1.64 1.80 1axxA4 LEU 36 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.55 1axxA4 LEU 36 HG 0.05 0.16 0.15 -0.04 1.64 1.97 1axxA4 LEU 36 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1axxA4 LEU 36 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1axxA4 GLU 37 H -0.01 0.10 -0.12 -0.55 8.60 8.03 1axxA4 GLU 37 HA -0.04 0.05 0.49 -0.75 4.29 4.04 1axxA4 GLU 37 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 1axxA4 GLU 37 HB3 -0.00 0.07 -0.09 -0.04 1.99 1.93 1axxA4 GLU 37 HG2 -0.00 -0.07 -0.04 -0.04 2.34 2.19 1axxA4 GLU 37 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 1axxA4 GLU 38 H -0.02 -0.01 -0.30 -0.55 8.60 7.72 1axxA4 GLU 38 HA 0.00 0.02 0.25 -0.75 4.29 3.82 1axxA4 GLU 38 HB2 0.15 -0.02 0.07 -0.04 2.09 2.25 1axxA4 GLU 38 HB3 0.28 0.03 -0.07 -0.04 1.99 2.19 1axxA4 GLU 38 HG2 0.08 -0.04 0.01 -0.04 2.34 2.35 1axxA4 GLU 38 HG3 0.16 0.07 0.04 -0.04 2.34 2.57 1axxA4 HIS 39 H -0.59 0.52 -0.45 -0.55 8.41 7.35 1axxA4 HIS 39 HA -0.97 -0.01 0.32 -0.75 4.63 3.22 1axxA4 HIS 39 HB2 -1.54 0.01 0.06 -0.04 3.26 1.75 1axxA4 HIS 39 HB3 -0.49 0.22 0.10 -0.04 3.20 2.99 1axxA4 HIS 39 HD2 0.17 -0.03 -0.08 -0.04 6.97 6.99 1axxA4 HIS 39 HE1 0.02 -0.04 -0.20 -0.04 7.75 7.48 1axxA4 PRO 40 HA -0.16 0.10 0.43 -0.51 4.44 4.30 1axxA4 PRO 40 HB2 -0.11 -0.01 0.18 -0.04 2.28 2.30 1axxA4 PRO 40 HB3 -0.06 0.05 0.14 -0.04 2.02 2.11 1axxA4 PRO 40 HG2 -0.10 -0.04 0.14 -0.04 2.03 2.00 1axxA4 PRO 40 HG3 0.02 0.01 0.11 -0.04 2.03 2.12 1axxA4 PRO 40 HD2 -0.09 0.01 0.13 -0.04 3.68 3.69 1axxA4 PRO 40 HD3 0.02 0.26 0.24 -0.04 3.65 4.14 1axxA4 GLY 41 H -0.21 0.47 0.42 -0.55 8.43 8.56 1axxA4 GLY 41 HA2 -0.13 -0.00 0.41 -0.51 4.01 3.79 1axxA4 GLY 41 HA3 -0.27 0.04 0.23 -0.51 4.01 3.50 1axxA4 GLY 42 H -0.00 0.63 0.20 -0.55 8.43 8.71 1axxA4 GLY 42 HA2 -0.00 0.03 0.42 -0.51 4.01 3.95 1axxA4 GLY 42 HA3 0.04 0.02 0.76 -0.51 4.01 4.31 1axxA4 GLU 43 H -0.00 0.05 0.19 -0.55 8.60 8.29 1axxA4 GLU 43 HA -0.05 0.34 0.80 -0.75 4.29 4.63 1axxA4 GLU 43 HB2 -0.02 0.02 -0.22 -0.04 2.09 1.83 1axxA4 GLU 43 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.01 1axxA4 GLU 43 HG2 -0.01 -0.03 -0.07 -0.04 2.34 2.19 1axxA4 GLU 43 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 1axxA4 GLU 44 H -0.00 0.12 0.11 -0.55 8.60 8.28 1axxA4 GLU 44 HA -0.00 0.09 0.19 -0.75 4.29 3.81 1axxA4 GLU 44 HB2 -0.00 0.01 0.14 -0.04 2.09 2.19 1axxA4 GLU 44 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1axxA4 GLU 44 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1axxA4 GLU 44 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 1axxA4 VAL 45 H 0.01 0.13 -0.21 -0.55 8.24 7.63 1axxA4 VAL 45 HA 0.02 0.06 0.33 -0.75 4.13 3.79 1axxA4 VAL 45 HB 0.06 0.04 -0.10 -0.04 2.12 2.07 1axxA4 VAL 45 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 1axxA4 VAL 45 HG23 0.09 0.02 -0.33 -0.04 0.95 0.68 1axxA4 LEU 46 H -0.04 0.21 -0.77 -0.55 8.37 7.23 1axxA4 LEU 46 HA -0.05 0.04 0.56 -0.75 4.35 4.14 1axxA4 LEU 46 HB2 -0.11 0.13 0.19 -0.04 1.64 1.80 1axxA4 LEU 46 HB3 -0.06 -0.07 -0.04 -0.04 1.64 1.43 1axxA4 LEU 46 HG -0.34 0.04 -0.04 -0.04 1.64 1.25 1axxA4 LEU 46 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1axxA4 LEU 46 HD23 -0.71 0.06 -0.17 -0.04 0.89 0.03 1axxA4 ARG 47 H -0.01 0.52 0.04 -0.55 8.46 8.46 1axxA4 ARG 47 HA 0.02 0.04 0.30 -0.75 4.34 3.94 1axxA4 ARG 47 HB2 0.00 -0.01 -0.01 -0.04 1.90 1.83 1axxA4 ARG 47 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 1axxA4 ARG 47 HG2 0.02 -0.03 -0.13 -0.04 1.67 1.50 1axxA4 ARG 47 HG3 0.01 -0.08 -0.15 -0.04 1.67 1.41 1axxA4 ARG 47 HD2 0.00 0.15 -0.05 -0.04 3.22 3.28 1axxA4 ARG 47 HD3 0.00 -0.09 -0.37 -0.04 3.22 2.72 1axxA4 GLU 48 H 0.00 0.41 -0.43 -0.55 8.60 8.04 1axxA4 GLU 48 HA 0.01 0.06 0.52 -0.75 4.29 4.12 1axxA4 GLU 48 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 1axxA4 GLU 48 HB3 0.01 -0.02 -0.08 -0.04 1.99 1.86 1axxA4 GLU 48 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.17 1axxA4 GLU 48 HG3 0.01 -0.07 -0.11 -0.04 2.34 2.12 1axxA4 GLN 49 H 0.01 0.24 -0.10 -0.55 8.47 8.08 1axxA4 GLN 49 HA 0.02 0.14 0.53 -0.75 4.36 4.29 1axxA4 GLN 49 HB2 0.02 0.09 0.08 -0.04 2.15 2.30 1axxA4 GLN 49 HB3 0.02 -0.12 -0.08 -0.04 2.02 1.80 1axxA4 GLN 49 HG2 0.02 0.02 -0.09 -0.04 2.40 2.31 1axxA4 GLN 49 HG3 0.03 -0.10 0.02 -0.04 2.39 2.30 1axxA4 GLN 49 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1axxA4 GLN 49 HE22 0.01 0.01 -0.07 -0.04 7.69 7.59 1axxA4 ALA 50 H 0.02 0.30 -0.06 -0.55 8.40 8.12 1axxA4 ALA 50 HA 0.07 -0.04 0.62 -0.75 4.34 4.23 1axxA4 ALA 50 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1axxA4 GLY 51 H 0.12 0.53 0.35 -0.55 8.43 8.88 1axxA4 GLY 51 HA2 0.09 -0.04 0.12 -0.51 4.01 3.67 1axxA4 GLY 51 HA3 0.04 0.13 0.35 -0.51 4.01 4.01 1axxA4 GLY 52 H 0.06 0.18 0.10 -0.55 8.43 8.21 1axxA4 GLY 52 HA2 0.03 -0.05 0.25 -0.51 4.01 3.72 1axxA4 GLY 52 HA3 0.02 0.20 0.36 -0.51 4.01 4.08 1axxA4 ASP 53 H -0.00 0.20 0.10 -0.55 8.40 8.15 1axxA4 ASP 53 HA -0.04 0.22 0.73 -0.75 4.63 4.79 1axxA4 ASP 53 HB2 -0.09 -0.11 0.16 -0.04 2.71 2.63 1axxA4 ASP 53 HB3 -0.05 0.07 0.17 -0.04 2.70 2.84 1axxA4 ALA 54 H -0.03 0.24 0.23 -0.55 8.40 8.30 1axxA4 ALA 54 HA 0.00 0.17 0.38 -0.75 4.34 4.14 1axxA4 ALA 54 HB3 -0.00 0.06 -0.06 -0.04 1.41 1.37 1axxA4 THR 55 H -0.12 0.18 -0.19 -0.55 8.28 7.60 1axxA4 THR 55 HA -0.15 0.05 0.41 -0.75 4.39 3.95 1axxA4 THR 55 HB -0.32 0.08 0.18 -0.04 4.32 4.22 1axxA4 THR 55 HG23 -0.67 0.05 -0.13 -0.04 1.22 0.43 1axxA4 GLU 56 H -0.07 0.25 -0.25 -0.55 8.60 7.99 1axxA4 GLU 56 HA -0.01 0.06 0.27 -0.75 4.29 3.85 1axxA4 GLU 56 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 1axxA4 GLU 56 HB3 0.00 0.06 -0.00 -0.04 1.99 2.01 1axxA4 GLU 56 HG2 0.00 -0.00 0.07 -0.04 2.34 2.36 1axxA4 GLU 56 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.32 1axxA4 ASN 57 H 0.03 0.21 -0.41 -0.55 8.53 7.81 1axxA4 ASN 57 HA 0.05 0.10 0.50 -0.75 4.76 4.65 1axxA4 ASN 57 HB2 0.04 0.00 0.05 -0.04 2.88 2.93 1axxA4 ASN 57 HB3 0.07 0.07 0.08 -0.04 2.79 2.97 1axxA4 ASN 57 HD21 0.06 -0.05 -0.18 -0.04 7.03 6.82 1axxA4 ASN 57 HD22 0.04 0.00 -0.06 -0.04 7.74 7.68 1axxA4 PHE 58 H 0.19 0.68 0.12 -0.55 8.34 8.78 1axxA4 PHE 58 HA 0.17 0.05 0.45 -0.75 4.62 4.54 1axxA4 PHE 58 HB2 -0.07 0.02 0.01 -0.04 3.15 3.06 1axxA4 PHE 58 HB3 -0.07 -0.02 0.06 -0.04 3.06 2.99 1axxA4 PHE 58 HD2 -0.29 0.06 -0.19 -0.04 7.28 6.81 1axxA4 PHE 58 HE2 -0.31 0.03 -0.11 -0.04 7.38 6.96 1axxA4 PHE 58 HZ -0.13 0.03 -0.16 -0.04 7.32 7.03 1axxA4 GLU 59 H 0.22 0.72 -0.24 -0.55 8.60 8.76 1axxA4 GLU 59 HA 0.13 -0.04 0.57 -0.75 4.29 4.20 1axxA4 GLU 59 HB2 0.10 0.14 0.00 -0.04 2.09 2.29 1axxA4 GLU 59 HB3 0.12 0.02 -0.05 -0.04 1.99 2.04 1axxA4 GLU 59 HG2 0.33 -0.08 -0.03 -0.04 2.34 2.52 1axxA4 GLU 59 HG3 0.15 -0.02 -0.06 -0.04 2.34 2.37 1axxA4 ASP 60 H 0.07 0.24 -0.23 -0.55 8.40 7.93 1axxA4 ASP 60 HA 0.02 0.02 0.47 -0.75 4.63 4.39 1axxA4 ASP 60 HB2 0.03 0.12 0.25 -0.04 2.71 3.07 1axxA4 ASP 60 HB3 0.02 0.10 0.16 -0.04 2.70 2.95 1axxA4 VAL 61 H 0.01 0.26 -0.42 -0.55 8.24 7.53 1axxA4 VAL 61 HA -0.07 0.06 0.60 -0.75 4.13 3.96 1axxA4 VAL 61 HB -0.09 0.10 0.11 -0.04 2.12 2.19 1axxA4 VAL 61 HG13 -0.39 -0.04 -0.20 -0.04 0.97 0.30 1axxA4 VAL 61 HG23 -0.06 -0.03 -0.04 -0.04 0.95 0.78 1axxA4 GLY 62 H -0.08 0.39 0.12 -0.55 8.43 8.31 1axxA4 GLY 62 HA2 -0.01 -0.10 0.39 -0.51 4.01 3.78 1axxA4 GLY 62 HA3 -0.02 0.12 0.52 -0.51 4.01 4.11 1axxA4 HIS 63 H -0.30 0.08 0.06 -0.55 8.41 7.71 1axxA4 HIS 63 HA -0.21 0.03 0.20 -0.75 4.63 3.90 1axxA4 HIS 63 HB2 -0.64 -0.02 0.01 -0.04 3.26 2.57 1axxA4 HIS 63 HB3 -0.16 -0.03 -0.01 -0.04 3.20 2.96 1axxA4 HIS 63 HD2 0.02 -0.06 -0.00 -0.04 6.97 6.89 1axxA4 HIS 63 HE1 -0.09 -0.01 0.00 -0.04 7.75 7.61 1axxA4 SER 64 H -0.02 0.08 0.14 -0.55 8.46 8.11 1axxA4 SER 64 HA 0.01 0.15 0.46 -0.75 4.49 4.36 1axxA4 SER 64 HB2 0.05 -0.15 0.04 -0.04 3.95 3.85 1axxA4 SER 64 HB3 0.02 -0.03 0.13 -0.04 3.93 4.01 1axxA4 THR 65 H 0.03 0.21 0.19 -0.55 8.28 8.15 1axxA4 THR 65 HA 0.05 0.14 0.38 -0.75 4.39 4.21 1axxA4 THR 65 HB 0.03 -0.03 0.16 -0.04 4.32 4.44 1axxA4 THR 65 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1axxA4 ASP 66 H 0.04 0.12 -0.09 -0.55 8.40 7.93 1axxA4 ASP 66 HA 0.04 0.08 0.41 -0.75 4.63 4.41 1axxA4 ASP 66 HB2 0.05 -0.03 0.06 -0.04 2.71 2.76 1axxA4 ASP 66 HB3 0.06 0.07 -0.03 -0.04 2.70 2.76 1axxA4 ALA 67 H 0.10 0.10 -0.46 -0.55 8.40 7.60 1axxA4 ALA 67 HA 0.13 0.04 0.29 -0.75 4.34 4.04 1axxA4 ALA 67 HB3 0.24 0.05 -0.01 -0.04 1.41 1.65 1axxA4 ARG 68 H 0.11 0.34 -0.29 -0.55 8.46 8.06 1axxA4 ARG 68 HA 0.07 0.01 0.41 -0.75 4.34 4.08 1axxA4 ARG 68 HB2 0.06 0.14 0.18 -0.04 1.90 2.23 1axxA4 ARG 68 HB3 0.04 -0.02 -0.03 -0.04 1.80 1.76 1axxA4 ARG 68 HG2 0.18 0.00 -0.07 -0.04 1.67 1.75 1axxA4 ARG 68 HG3 0.09 0.02 -0.04 -0.04 1.67 1.70 1axxA4 ARG 68 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 1axxA4 ARG 68 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 1axxA4 GLU 69 H 0.04 0.44 -0.04 -0.55 8.60 8.50 1axxA4 GLU 69 HA 0.02 0.06 0.45 -0.75 4.29 4.06 1axxA4 GLU 69 HB2 0.02 0.03 0.15 -0.04 2.09 2.26 1axxA4 GLU 69 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 1axxA4 GLU 69 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 1axxA4 GLU 69 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1axxA4 LEU 70 H 0.04 0.71 -0.02 -0.55 8.37 8.55 1axxA4 LEU 70 HA 0.00 -0.00 0.34 -0.75 4.35 3.94 1axxA4 LEU 70 HB2 0.05 -0.00 0.05 -0.04 1.64 1.70 1axxA4 LEU 70 HB3 0.06 0.02 0.05 -0.04 1.64 1.74 1axxA4 LEU 70 HG 0.15 0.01 -0.19 -0.04 1.64 1.56 1axxA4 LEU 70 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1axxA4 LEU 70 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 1axxA4 SER 71 H 0.01 0.64 -0.30 -0.55 8.46 8.27 1axxA4 SER 71 HA -0.08 -0.05 0.36 -0.75 4.49 3.97 1axxA4 SER 71 HB2 -0.20 0.07 0.11 -0.04 3.95 3.89 1axxA4 SER 71 HB3 -0.12 0.23 0.15 -0.04 3.93 4.15 1axxA4 LYS 72 H 0.04 0.40 -0.31 -0.55 8.42 8.00 1axxA4 LYS 72 HA 0.14 -0.03 0.38 -0.75 4.32 4.06 1axxA4 LYS 72 HB2 0.02 0.11 0.23 -0.04 1.87 2.20 1axxA4 LYS 72 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1axxA4 LYS 72 HG2 0.02 -0.02 0.08 -0.04 1.46 1.50 1axxA4 LYS 72 HG3 0.05 -0.02 0.04 -0.04 1.46 1.49 1axxA4 LYS 72 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 1axxA4 LYS 72 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1axxA4 LYS 72 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1axxA4 LYS 72 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1axxA4 THR 73 H -0.02 0.34 -0.13 -0.55 8.28 7.92 1axxA4 THR 73 HA -0.11 0.01 0.50 -0.75 4.39 4.04 1axxA4 THR 73 HB -0.14 0.12 0.18 -0.04 4.32 4.44 1axxA4 THR 73 HG23 -0.32 -0.02 -0.01 -0.04 1.22 0.82 1axxA4 TYR 74 H 0.09 0.47 -0.48 -0.55 8.29 7.81 1axxA4 TYR 74 HA -0.06 0.08 0.71 -0.75 4.56 4.54 1axxA4 TYR 74 HB2 -0.06 0.08 0.10 -0.04 3.06 3.14 1axxA4 TYR 74 HB3 -0.02 -0.17 0.12 -0.04 2.98 2.87 1axxA4 TYR 74 HD2 -0.20 0.14 -0.06 -0.04 7.15 7.00 1axxA4 TYR 74 HE2 -0.29 -0.07 -0.12 -0.04 6.85 6.33 1axxA4 ILE 75 H 0.05 0.48 -0.23 -0.55 8.25 7.99 1axxA4 ILE 75 HA -0.36 -0.01 0.60 -0.75 4.18 3.66 1axxA4 ILE 75 HB 0.04 0.03 0.24 -0.04 1.89 2.16 1axxA4 ILE 75 HG12 -0.37 0.03 0.05 -0.04 1.49 1.16 1axxA4 ILE 75 HG13 -0.98 -0.04 0.02 -0.04 1.21 0.17 1axxA4 ILE 75 HG23 -0.11 -0.01 0.03 -0.04 0.93 0.80 1axxA4 ILE 75 HD13 -0.10 -0.04 0.00 -0.04 0.88 0.70 1axxA4 ILE 76 H -0.36 0.42 0.47 -0.55 8.25 8.23 1axxA4 ILE 76 HA -0.15 0.19 0.87 -0.75 4.18 4.33 1axxA4 ILE 76 HB -0.19 -0.02 0.05 -0.04 1.89 1.69 1axxA4 ILE 76 HG12 -0.49 0.10 -0.24 -0.04 1.49 0.83 1axxA4 ILE 76 HG13 -0.26 -0.02 -0.09 -0.04 1.21 0.80 1axxA4 ILE 76 HG23 -0.23 -0.00 0.01 -0.04 0.93 0.66 1axxA4 ILE 76 HD13 -1.56 -0.02 -0.18 -0.04 0.88 -0.93 1axxA4 GLY 77 H -0.32 0.31 0.24 -0.55 8.43 8.12 1axxA4 GLY 77 HA2 -0.30 0.00 0.57 -0.51 4.01 3.77 1axxA4 GLY 77 HA3 -0.33 0.21 0.36 -0.51 4.01 3.74 1axxA4 GLU 78 H -0.33 0.61 0.18 -0.55 8.60 8.51 1axxA4 GLU 78 HA -0.18 -0.09 0.84 -0.75 4.29 4.11 1axxA4 GLU 78 HB2 -0.19 0.18 0.19 -0.04 2.09 2.24 1axxA4 GLU 78 HB3 -0.30 0.10 -0.21 -0.04 1.99 1.54 1axxA4 GLU 78 HG2 -1.01 -0.18 -0.14 -0.04 2.34 0.97 1axxA4 GLU 78 HG3 -0.84 0.14 -0.13 -0.04 2.34 1.48 1axxA4 LEU 79 H 0.01 0.31 0.00 -0.55 8.37 8.14 1axxA4 LEU 79 HA 0.14 0.13 0.58 -0.75 4.35 4.44 1axxA4 LEU 79 HB2 0.15 0.06 0.10 -0.04 1.64 1.91 1axxA4 LEU 79 HB3 0.16 0.02 -0.03 -0.04 1.64 1.75 1axxA4 LEU 79 HG 0.11 -0.03 -0.01 -0.04 1.64 1.67 1axxA4 LEU 79 HD13 0.04 0.00 -0.26 -0.04 0.93 0.67 1axxA4 LEU 79 HD23 0.11 0.01 -0.01 -0.04 0.89 0.96 1axxA4 HIS 80 H 0.28 0.58 0.28 -0.55 8.41 9.00 1axxA4 HIS 80 HA 0.26 0.09 0.21 -0.75 4.63 4.43 1axxA4 HIS 80 HB2 0.13 0.10 -0.28 -0.04 3.26 3.17 1axxA4 HIS 80 HB3 0.09 -0.20 0.03 -0.04 3.20 3.07 1axxA4 HIS 80 HD2 0.12 0.15 -0.34 -0.04 6.97 6.85 1axxA4 HIS 80 HE1 0.01 0.06 -0.01 -0.04 7.75 7.76 1axxA4 PRO 81 HA 0.01 0.15 0.32 -0.51 4.44 4.41 1axxA4 PRO 81 HB2 -0.21 0.07 0.01 -0.04 2.28 2.11 1axxA4 PRO 81 HB3 -0.24 0.07 0.10 -0.04 2.02 1.91 1axxA4 PRO 81 HG2 -0.49 0.06 0.04 -0.04 2.03 1.60 1axxA4 PRO 81 HG3 -0.84 0.07 0.07 -0.04 2.03 1.29 1axxA4 PRO 81 HD2 -1.34 0.05 0.15 -0.04 3.68 2.49 1axxA4 PRO 81 HD3 -0.44 0.14 0.18 -0.04 3.65 3.49 1axxA4 ASP 82 H -0.19 0.06 -0.33 -0.55 8.40 7.40 1axxA4 ASP 82 HA 0.01 0.13 0.35 -0.75 4.63 4.37 1axxA4 ASP 82 HB2 0.23 0.04 0.06 -0.04 2.71 3.00 1axxA4 ASP 82 HB3 0.31 -0.15 0.05 -0.04 2.70 2.87 1axxA4 ASP 83 H 0.15 0.04 -0.17 -0.55 8.40 7.87 1axxA4 ASP 83 HA 0.07 0.15 0.27 -0.75 4.63 4.36 1axxA4 ASP 83 HB2 0.10 -0.06 0.07 -0.04 2.71 2.77 1axxA4 ASP 83 HB3 0.13 0.03 0.07 -0.04 2.70 2.88 1axxA4 ARG 84 H 0.09 0.47 -0.23 -0.55 8.46 8.24 1axxA4 ARG 84 HA 0.04 -0.00 0.27 -0.75 4.34 3.90 1axxA4 ARG 84 HB2 0.09 0.11 -0.03 -0.04 1.90 2.03 1axxA4 ARG 84 HB3 0.03 0.03 0.06 -0.04 1.80 1.88 1axxA4 ARG 84 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.58 1axxA4 ARG 84 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.61 1axxA4 ARG 84 HD2 0.08 0.04 -0.01 -0.04 3.22 3.29 1axxA4 ARG 84 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1axxA4 SER 85 H 0.01 0.62 -0.30 -0.55 8.46 8.24 1axxA4 SER 85 HA -0.01 -0.00 0.50 -0.75 4.49 4.23 1axxA4 SER 85 HB2 -0.01 0.19 0.16 -0.04 3.95 4.24 1axxA4 SER 85 HB3 -0.01 -0.06 0.00 -0.04 3.93 3.83 1axxA4 LYS 86 H 0.03 0.44 -0.47 -0.55 8.42 7.86 1axxA4 LYS 86 HA 0.02 0.11 0.66 -0.75 4.32 4.35 1axxA4 LYS 86 HB2 0.02 -0.02 -0.23 -0.04 1.87 1.60 1axxA4 LYS 86 HB3 0.03 -0.09 0.12 -0.04 1.79 1.80 1axxA4 LYS 86 HG2 0.01 0.12 0.08 -0.04 1.46 1.63 1axxA4 LYS 86 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 1axxA4 LYS 86 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.59 1axxA4 LYS 86 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1axxA4 LYS 86 HE2 0.02 0.09 -0.06 -0.04 2.99 2.99 1axxA4 LYS 86 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1axxA4 ILE 87 H 0.02 0.19 -0.07 -0.55 8.25 7.85 1axxA4 ILE 87 HA 0.07 -0.09 0.29 -0.75 4.18 3.70 1axxA4 ILE 87 HB 0.04 -0.03 0.13 -0.04 1.89 1.99 1axxA4 ILE 87 HG12 0.09 -0.08 0.03 -0.04 1.49 1.49 1axxA4 ILE 87 HG13 0.03 0.13 0.10 -0.04 1.21 1.43 1axxA4 ILE 87 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1axxA4 ILE 87 HD13 -0.06 -0.02 0.07 -0.04 0.88 0.83 1axxA4 ALA 88 H 0.06 -0.02 0.20 -0.55 8.40 8.10 1axxA4 ALA 88 HA 0.04 0.19 0.77 -0.75 4.34 4.58 1axxA4 ALA 88 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1axxA4 LYS 89 H 0.03 0.15 0.04 -0.55 8.42 8.09 1axxA4 LYS 89 HA 0.03 0.20 0.79 -0.75 4.32 4.58 1axxA4 LYS 89 HB2 0.02 -0.05 0.17 -0.04 1.87 1.97 1axxA4 LYS 89 HB3 0.02 0.05 0.05 -0.04 1.79 1.87 1axxA4 LYS 89 HG2 0.04 0.11 -0.29 -0.04 1.46 1.27 1axxA4 LYS 89 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 1axxA4 LYS 89 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1axxA4 LYS 89 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1axxA4 LYS 89 HE2 0.04 0.05 0.01 -0.04 2.99 3.04 1axxA4 LYS 89 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 1axxA4 PRO 90 HA 0.02 0.03 0.55 -0.51 4.44 4.53 1axxA4 PRO 90 HB2 0.02 0.03 -0.04 -0.04 2.28 2.24 1axxA4 PRO 90 HB3 0.02 -0.02 0.07 -0.04 2.02 2.06 1axxA4 PRO 90 HG2 0.01 0.05 0.04 -0.04 2.03 2.10 1axxA4 PRO 90 HG3 0.03 -0.02 0.03 -0.04 2.03 2.02 1axxA4 PRO 90 HD2 0.02 0.15 0.16 -0.04 3.68 3.97 1axxA4 PRO 90 HD3 0.03 0.13 -0.20 -0.04 3.65 3.57 1axxA4 SER 91 H 0.01 0.05 0.22 -0.55 8.46 8.19 1axxA4 SER 91 HA 0.01 0.15 0.68 -0.75 4.49 4.57 1axxA4 SER 91 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 1axxA4 SER 91 HB3 0.01 -0.03 0.14 -0.04 3.93 4.01 1axxA4 GLU 92 H 0.01 -0.11 0.08 -0.55 8.60 8.03 1axxA4 GLU 92 HA 0.01 0.00 0.27 -0.75 4.29 3.81 1axxA4 GLU 92 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 1axxA4 GLU 92 HB3 0.01 -0.08 0.01 -0.04 1.99 1.89 1axxA4 GLU 92 HG2 0.01 -0.02 -0.51 -0.04 2.34 1.78 1axxA4 GLU 92 HG3 0.01 0.12 -0.11 -0.04 2.34 2.32 1axxA4 THR 93 H 0.00 0.33 0.17 -0.55 8.28 8.24 1axxA4 THR 93 HA 0.00 0.07 0.32 -0.75 4.39 4.02 1axxA4 THR 93 HB 0.00 -0.05 0.00 -0.04 4.32 4.24 1axxA4 THR 93 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 1axxA4 LEU 94 H 0.00 0.12 0.04 -0.55 8.37 7.98 1axxA4 LEU 94 HA 0.00 0.21 0.39 -0.75 4.35 4.20 1axxA4 LEU 94 HB2 0.00 -0.02 0.08 -0.04 1.64 1.67 1axxA4 LEU 94 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 1axxA4 LEU 94 HG 0.01 -0.04 0.01 -0.04 1.64 1.57 1axxA4 LEU 94 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 1axxA4 LEU 94 HD23 0.01 0.03 -0.02 -0.04 0.89 0.86