============================================================================= 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 -4.369 -10.779 -10.349 -99.200 -91.000 TYR 7 0.840 3.386 -9.130 -5.819 -99.200 -91.000 HIS 15 0.900 7.187 -8.409 -0.597 -99.200 -91.000 TRP 22 1.040 5.679 -4.418 -1.099 -99.200 -91.000 TRP6 22 1.020 5.077 -6.295 -2.451 -99.200 -91.000 HIS 26 0.900 -9.291 2.159 -2.130 -99.200 -91.000 HIS 27 0.900 -11.829 -4.537 -4.482 -99.200 -91.000 TYR 30 0.840 -1.941 1.376 -4.742 -99.200 -91.000 PHE 35 1.000 4.432 8.192 -1.596 -99.200 -91.000 HIS 39 0.900 2.150 9.689 2.959 -99.200 -91.000 PHE 58 1.000 -6.036 6.054 0.255 -99.200 -91.000 HIS 63 0.900 -4.533 9.502 1.695 -99.200 -91.000 TYR 74 0.840 4.713 6.309 -5.291 -99.200 -91.000 HIS 80 0.900 -3.854 -15.792 -5.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axxA15 ASP 1 HA -0.00 -0.09 0.16 -0.75 4.63 3.95 1axxA15 ASP 1 HB2 -0.01 -0.16 0.14 -0.04 2.71 2.65 1axxA15 ASP 1 HB3 -0.01 0.19 0.07 -0.04 2.70 2.92 1axxA15 LYS 2 H -0.00 0.02 0.07 -0.55 8.42 7.95 1axxA15 LYS 2 HA 0.00 -0.04 0.25 -0.75 4.32 3.78 1axxA15 LYS 2 HB2 0.01 0.21 0.17 -0.04 1.87 2.21 1axxA15 LYS 2 HB3 0.02 -0.13 0.22 -0.04 1.79 1.86 1axxA15 LYS 2 HG2 0.01 -0.00 0.05 -0.04 1.46 1.47 1axxA15 LYS 2 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1axxA15 LYS 2 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 1axxA15 LYS 2 HD3 0.00 0.03 -0.06 -0.04 1.68 1.62 1axxA15 LYS 2 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1axxA15 LYS 2 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1axxA15 ASP 3 H 0.06 0.00 0.06 -0.55 8.40 7.97 1axxA15 ASP 3 HA 0.17 -0.14 0.42 -0.75 4.63 4.32 1axxA15 ASP 3 HB2 0.04 -0.00 -0.18 -0.04 2.71 2.53 1axxA15 ASP 3 HB3 0.03 0.18 0.20 -0.04 2.70 3.07 1axxA15 VAL 4 H -0.05 -0.01 0.07 -0.55 8.24 7.69 1axxA15 VAL 4 HA -0.12 0.24 0.59 -0.75 4.13 4.08 1axxA15 VAL 4 HB -0.26 0.04 0.15 -0.04 2.12 2.01 1axxA15 VAL 4 HG13 -0.16 0.02 -0.02 -0.04 0.97 0.76 1axxA15 VAL 4 HG23 -0.93 -0.02 -0.14 -0.04 0.95 -0.17 1axxA15 LYS 5 H -0.26 0.16 0.11 -0.55 8.42 7.87 1axxA15 LYS 5 HA -0.37 0.18 0.50 -0.75 4.32 3.88 1axxA15 LYS 5 HB2 -0.18 0.05 0.39 -0.04 1.87 2.09 1axxA15 LYS 5 HB3 -0.16 -0.10 -0.01 -0.04 1.79 1.47 1axxA15 LYS 5 HG2 -0.10 -0.04 -0.02 -0.04 1.46 1.25 1axxA15 LYS 5 HG3 -0.07 0.19 0.13 -0.04 1.46 1.68 1axxA15 LYS 5 HD2 0.18 -0.05 -0.05 -0.04 1.69 1.73 1axxA15 LYS 5 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.55 1axxA15 LYS 5 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 1axxA15 LYS 5 HE3 0.05 0.06 0.03 -0.04 2.99 3.09 1axxA15 TYR 6 H -0.14 0.63 -0.45 -0.55 8.29 7.78 1axxA15 TYR 6 HA -0.07 0.14 0.58 -0.75 4.56 4.45 1axxA15 TYR 6 HB2 -0.02 0.07 0.07 -0.04 3.06 3.14 1axxA15 TYR 6 HB3 0.11 -0.07 -0.10 -0.04 2.98 2.89 1axxA15 TYR 6 HD2 -0.03 0.04 -0.32 -0.04 7.15 6.80 1axxA15 TYR 6 HE2 -0.04 0.05 -0.05 -0.04 6.85 6.77 1axxA15 TYR 7 H 0.24 0.77 0.37 -0.55 8.29 9.12 1axxA15 TYR 7 HA 0.14 0.12 0.83 -0.75 4.56 4.90 1axxA15 TYR 7 HB2 0.13 0.02 0.02 -0.04 3.06 3.19 1axxA15 TYR 7 HB3 0.24 -0.03 0.01 -0.04 2.98 3.16 1axxA15 TYR 7 HD2 0.04 -0.06 -0.06 -0.04 7.15 7.03 1axxA15 TYR 7 HE2 0.01 0.00 -0.11 -0.04 6.85 6.71 1axxA15 THR 8 H 0.18 0.17 0.16 -0.55 8.28 8.24 1axxA15 THR 8 HA 0.07 0.10 0.73 -0.75 4.39 4.54 1axxA15 THR 8 HB -0.06 -0.03 0.11 -0.04 4.32 4.30 1axxA15 THR 8 HG23 -0.46 0.04 0.01 -0.04 1.22 0.77 1axxA15 LEU 9 H 0.05 0.18 0.17 -0.55 8.37 8.22 1axxA15 LEU 9 HA 0.07 0.12 0.31 -0.75 4.35 4.09 1axxA15 LEU 9 HB2 0.03 -0.05 0.19 -0.04 1.64 1.77 1axxA15 LEU 9 HB3 0.03 0.11 0.04 -0.04 1.64 1.78 1axxA15 LEU 9 HG 0.03 0.13 0.07 -0.04 1.64 1.83 1axxA15 LEU 9 HD13 0.04 0.02 -0.00 -0.04 0.93 0.95 1axxA15 LEU 9 HD23 0.07 -0.01 0.07 -0.04 0.89 0.98 1axxA15 GLU 10 H 0.02 0.09 -0.04 -0.55 8.60 8.12 1axxA15 GLU 10 HA 0.01 0.14 0.32 -0.75 4.29 4.00 1axxA15 GLU 10 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.09 1axxA15 GLU 10 HB3 -0.00 0.06 -0.07 -0.04 1.99 1.94 1axxA15 GLU 10 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1axxA15 GLU 10 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 1axxA15 GLU 11 H 0.04 -0.01 -0.36 -0.55 8.60 7.73 1axxA15 GLU 11 HA 0.01 0.09 0.38 -0.75 4.29 4.02 1axxA15 GLU 11 HB2 0.08 -0.04 0.11 -0.04 2.09 2.20 1axxA15 GLU 11 HB3 0.17 -0.01 0.15 -0.04 1.99 2.25 1axxA15 GLU 11 HG2 0.14 0.04 -0.06 -0.04 2.34 2.41 1axxA15 GLU 11 HG3 0.07 0.02 0.05 -0.04 2.34 2.43 1axxA15 ILE 12 H 0.11 0.54 -0.09 -0.55 8.25 8.27 1axxA15 ILE 12 HA 0.10 0.00 0.29 -0.75 4.18 3.82 1axxA15 ILE 12 HB 0.13 0.07 0.01 -0.04 1.89 2.06 1axxA15 ILE 12 HG12 0.37 -0.02 -0.09 -0.04 1.49 1.71 1axxA15 ILE 12 HG13 0.25 -0.01 -0.07 -0.04 1.21 1.35 1axxA15 ILE 12 HG23 0.23 -0.01 -0.17 -0.04 0.93 0.94 1axxA15 ILE 12 HD13 0.18 -0.02 -0.27 -0.04 0.88 0.72 1axxA15 GLN 13 H 0.04 0.53 -0.29 -0.55 8.47 8.21 1axxA15 GLN 13 HA 0.02 0.30 0.36 -0.75 4.36 4.29 1axxA15 GLN 13 HB2 0.02 -0.04 0.00 -0.04 2.15 2.09 1axxA15 GLN 13 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1axxA15 GLN 13 HG2 0.00 -0.12 -0.01 -0.04 2.40 2.24 1axxA15 GLN 13 HG3 -0.00 0.06 0.07 -0.04 2.39 2.48 1axxA15 GLN 13 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 1axxA15 GLN 13 HE22 0.02 -0.14 0.08 -0.04 7.69 7.61 1axxA15 LYS 14 H -0.04 0.37 -0.24 -0.55 8.42 7.95 1axxA15 LYS 14 HA -0.09 0.03 0.63 -0.75 4.32 4.13 1axxA15 LYS 14 HB2 -0.09 0.07 0.22 -0.04 1.87 2.03 1axxA15 LYS 14 HB3 -0.22 -0.06 0.03 -0.04 1.79 1.50 1axxA15 LYS 14 HG2 -0.11 -0.06 0.03 -0.04 1.46 1.28 1axxA15 LYS 14 HG3 -0.10 -0.02 0.10 -0.04 1.46 1.40 1axxA15 LYS 14 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.52 1axxA15 LYS 14 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.55 1axxA15 LYS 14 HE2 -0.04 0.04 -0.09 -0.04 2.99 2.86 1axxA15 LYS 14 HE3 -0.04 0.16 -0.06 -0.04 2.99 3.02 1axxA15 HIS 15 H -0.12 0.49 -0.08 -0.55 8.41 8.15 1axxA15 HIS 15 HA -0.47 -0.08 0.49 -0.75 4.63 3.81 1axxA15 HIS 15 HB2 -0.64 0.04 0.24 -0.04 3.26 2.85 1axxA15 HIS 15 HB3 -1.40 -0.04 0.18 -0.04 3.20 1.90 1axxA15 HIS 15 HD2 -0.61 0.05 -0.18 -0.04 6.97 6.18 1axxA15 HIS 15 HE1 -0.45 -0.01 -0.03 -0.04 7.75 7.21 1axxA15 LYS 16 H -0.17 0.35 0.30 -0.55 8.42 8.34 1axxA15 LYS 16 HA -0.01 0.06 0.65 -0.75 4.32 4.27 1axxA15 LYS 16 HB2 -0.01 0.15 -0.23 -0.04 1.87 1.74 1axxA15 LYS 16 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.73 1axxA15 LYS 16 HG2 -0.02 -0.07 -0.02 -0.04 1.46 1.30 1axxA15 LYS 16 HG3 -0.00 -0.06 -0.12 -0.04 1.46 1.24 1axxA15 LYS 16 HD2 0.01 0.17 0.05 -0.04 1.69 1.87 1axxA15 LYS 16 HD3 -0.00 0.07 -0.05 -0.04 1.68 1.66 1axxA15 LYS 16 HE2 -0.01 -0.08 -0.00 -0.04 2.99 2.86 1axxA15 LYS 16 HE3 0.00 0.15 0.06 -0.04 2.99 3.16 1axxA15 ASP 17 H -0.08 0.20 0.19 -0.55 8.40 8.17 1axxA15 ASP 17 HA -0.05 0.09 0.36 -0.75 4.63 4.27 1axxA15 ASP 17 HB2 -0.11 0.07 -0.02 -0.04 2.71 2.61 1axxA15 ASP 17 HB3 -0.06 -0.26 0.19 -0.04 2.70 2.53 1axxA15 SER 18 H -0.03 0.08 0.15 -0.55 8.46 8.12 1axxA15 SER 18 HA -0.01 0.25 0.67 -0.75 4.49 4.65 1axxA15 SER 18 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 1axxA15 SER 18 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 1axxA15 LYS 19 H -0.01 0.14 -0.14 -0.55 8.42 7.85 1axxA15 LYS 19 HA 0.02 0.18 0.68 -0.75 4.32 4.45 1axxA15 LYS 19 HB2 0.00 0.03 -0.20 -0.04 1.87 1.66 1axxA15 LYS 19 HB3 0.01 -0.06 0.06 -0.04 1.79 1.75 1axxA15 LYS 19 HG2 0.04 -0.04 -0.04 -0.04 1.46 1.37 1axxA15 LYS 19 HG3 0.03 0.05 0.13 -0.04 1.46 1.64 1axxA15 LYS 19 HD2 0.01 0.07 0.06 -0.04 1.69 1.79 1axxA15 LYS 19 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1axxA15 LYS 19 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 1axxA15 LYS 19 HE3 0.03 0.04 0.06 -0.04 2.99 3.08 1axxA15 SER 20 H -0.02 0.02 0.06 -0.55 8.46 7.98 1axxA15 SER 20 HA 0.11 -0.01 0.25 -0.75 4.49 4.08 1axxA15 SER 20 HB2 -0.15 0.00 0.05 -0.04 3.95 3.81 1axxA15 SER 20 HB3 -0.06 -0.02 0.06 -0.04 3.93 3.86 1axxA15 THR 21 H 0.13 0.57 0.37 -0.55 8.28 8.80 1axxA15 THR 21 HA 0.11 0.18 0.40 -0.75 4.39 4.32 1axxA15 THR 21 HB 0.09 -0.11 0.00 -0.04 4.32 4.26 1axxA15 THR 21 HG23 0.05 0.01 -0.20 -0.04 1.22 1.04 1axxA15 TRP 22 H 0.30 0.56 0.43 -0.55 7.97 8.72 1axxA15 TRP 22 HA -0.01 0.13 1.03 -0.75 4.62 5.00 1axxA15 TRP 22 HB2 -0.02 0.32 0.26 -0.04 3.23 3.75 1axxA15 TRP 22 HB3 -0.08 -0.07 0.10 -0.04 3.23 3.14 1axxA15 TRP 22 HD1 -0.01 -0.16 -0.59 -0.04 7.22 6.43 1axxA15 TRP 22 HE1 -0.06 -0.05 -0.07 -0.04 10.20 9.98 1axxA15 TRP 22 HE3 -0.34 -0.01 -0.04 -0.04 7.59 7.16 1axxA15 TRP 22 HZ2 -0.39 0.01 -0.05 -0.04 7.44 6.97 1axxA15 TRP 22 HZ3 -1.28 -0.07 -0.10 -0.04 7.13 5.63 1axxA15 TRP 22 HH2 -1.62 0.00 -0.07 -0.04 7.19 5.45 1axxA15 VAL 23 H 0.07 0.68 0.40 -0.55 8.24 8.84 1axxA15 VAL 23 HA 0.10 0.03 0.61 -0.75 4.13 4.12 1axxA15 VAL 23 HB 0.03 -0.07 -0.05 -0.04 2.12 1.99 1axxA15 VAL 23 HG13 0.05 0.03 -0.02 -0.04 0.97 0.99 1axxA15 VAL 23 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 1axxA15 ILE 24 H 0.05 0.59 0.27 -0.55 8.25 8.61 1axxA15 ILE 24 HA -0.00 0.19 1.01 -0.75 4.18 4.63 1axxA15 ILE 24 HB 0.01 0.09 0.02 -0.04 1.89 1.96 1axxA15 ILE 24 HG12 0.04 -0.01 -0.21 -0.04 1.49 1.27 1axxA15 ILE 24 HG13 0.02 -0.05 0.07 -0.04 1.21 1.21 1axxA15 ILE 24 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.81 1axxA15 ILE 24 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 1axxA15 LEU 25 H 0.08 0.53 0.16 -0.55 8.37 8.59 1axxA15 LEU 25 HA -0.20 -0.05 0.84 -0.75 4.35 4.19 1axxA15 LEU 25 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 1axxA15 LEU 25 HB3 -0.66 0.01 -0.04 -0.04 1.64 0.91 1axxA15 LEU 25 HG 0.03 0.02 -0.27 -0.04 1.64 1.38 1axxA15 LEU 25 HD13 -0.52 0.02 -0.12 -0.04 0.93 0.27 1axxA15 LEU 25 HD23 -0.09 0.02 -0.43 -0.04 0.89 0.36 1axxA15 HIS 26 H -0.18 0.04 0.05 -0.55 8.41 7.77 1axxA15 HIS 26 HA -0.02 0.02 0.28 -0.75 4.63 4.16 1axxA15 HIS 26 HB2 0.07 0.23 0.10 -0.04 3.26 3.62 1axxA15 HIS 26 HB3 0.14 -0.07 0.14 -0.04 3.20 3.36 1axxA15 HIS 26 HD2 -0.12 0.14 -0.33 -0.04 6.97 6.61 1axxA15 HIS 26 HE1 0.21 0.05 -0.05 -0.04 7.75 7.91 1axxA15 HIS 27 H 0.37 0.15 0.06 -0.55 8.41 8.45 1axxA15 HIS 27 HA 0.04 0.03 0.50 -0.75 4.63 4.44 1axxA15 HIS 27 HB2 0.03 0.03 0.23 -0.04 3.26 3.51 1axxA15 HIS 27 HB3 0.03 0.01 0.16 -0.04 3.20 3.36 1axxA15 HIS 27 HD2 0.04 0.01 0.04 -0.04 6.97 7.01 1axxA15 HIS 27 HE1 0.05 0.02 0.02 -0.04 7.75 7.79 1axxA15 LYS 28 H 0.01 0.66 -0.06 -0.55 8.42 8.47 1axxA15 LYS 28 HA -0.12 -0.14 0.39 -0.75 4.32 3.70 1axxA15 LYS 28 HB2 -0.46 0.07 0.09 -0.04 1.87 1.53 1axxA15 LYS 28 HB3 -0.12 0.07 0.38 -0.04 1.79 2.07 1axxA15 LYS 28 HG2 0.08 -0.19 -0.73 -0.04 1.46 0.58 1axxA15 LYS 28 HG3 -0.01 0.06 -0.14 -0.04 1.46 1.33 1axxA15 LYS 28 HD2 0.09 -0.00 -0.07 -0.04 1.69 1.67 1axxA15 LYS 28 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 1axxA15 LYS 28 HE2 0.07 0.01 -0.10 -0.04 2.99 2.93 1axxA15 LYS 28 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1axxA15 VAL 29 H -0.32 0.70 0.37 -0.55 8.24 8.44 1axxA15 VAL 29 HA -0.22 0.13 0.95 -0.75 4.13 4.24 1axxA15 VAL 29 HB -0.19 -0.04 -0.14 -0.04 2.12 1.71 1axxA15 VAL 29 HG13 -0.25 0.01 -0.16 -0.04 0.97 0.53 1axxA15 VAL 29 HG23 0.04 -0.05 -0.31 -0.04 0.95 0.59 1axxA15 TYR 30 H -0.15 0.65 0.40 -0.55 8.29 8.64 1axxA15 TYR 30 HA -0.23 0.24 0.96 -0.75 4.56 4.78 1axxA15 TYR 30 HB2 -0.14 -0.03 0.10 -0.04 3.06 2.94 1axxA15 TYR 30 HB3 -0.13 0.08 -0.08 -0.04 2.98 2.81 1axxA15 TYR 30 HD2 -0.11 0.01 -0.25 -0.04 7.15 6.75 1axxA15 TYR 30 HE2 -0.09 0.13 -0.25 -0.04 6.85 6.61 1axxA15 ASP 31 H -0.22 0.58 0.27 -0.55 8.40 8.48 1axxA15 ASP 31 HA -0.46 0.08 0.90 -0.75 4.63 4.40 1axxA15 ASP 31 HB2 -0.95 -0.00 0.08 -0.04 2.71 1.79 1axxA15 ASP 31 HB3 -0.20 0.11 0.16 -0.04 2.70 2.74 1axxA15 LEU 32 H 0.07 0.69 0.28 -0.55 8.37 8.86 1axxA15 LEU 32 HA -0.09 0.16 0.76 -0.75 4.35 4.42 1axxA15 LEU 32 HB2 0.04 0.17 0.04 -0.04 1.64 1.85 1axxA15 LEU 32 HB3 0.11 -0.07 0.06 -0.04 1.64 1.70 1axxA15 LEU 32 HG -0.03 -0.04 -0.60 -0.04 1.64 0.93 1axxA15 LEU 32 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.75 1axxA15 LEU 32 HD23 -0.36 0.04 -0.12 -0.04 0.89 0.40 1axxA15 THR 33 H 0.13 0.13 -0.05 -0.55 8.28 7.94 1axxA15 THR 33 HA 0.10 0.21 0.50 -0.75 4.39 4.45 1axxA15 THR 33 HB 0.16 -0.00 0.03 -0.04 4.32 4.47 1axxA15 THR 33 HG23 0.10 0.03 -0.15 -0.04 1.22 1.17 1axxA15 LYS 34 H 0.10 0.12 -0.29 -0.55 8.42 7.80 1axxA15 LYS 34 HA 0.08 0.17 0.78 -0.75 4.32 4.59 1axxA15 LYS 34 HB2 0.12 0.04 0.02 -0.04 1.87 2.01 1axxA15 LYS 34 HB3 0.11 0.02 0.16 -0.04 1.79 2.05 1axxA15 LYS 34 HG2 0.07 0.07 -0.09 -0.04 1.46 1.47 1axxA15 LYS 34 HG3 0.09 -0.03 -0.10 -0.04 1.46 1.38 1axxA15 LYS 34 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1axxA15 LYS 34 HD3 0.08 0.01 0.02 -0.04 1.68 1.75 1axxA15 LYS 34 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1axxA15 LYS 34 HE3 0.06 0.00 0.02 -0.04 2.99 3.03 1axxA15 PHE 35 H 0.09 0.52 -0.36 -0.55 8.34 8.03 1axxA15 PHE 35 HA -0.07 0.15 0.78 -0.75 4.62 4.72 1axxA15 PHE 35 HB2 -0.75 0.04 -0.07 -0.04 3.15 2.33 1axxA15 PHE 35 HB3 -0.40 0.05 0.09 -0.04 3.06 2.75 1axxA15 PHE 35 HD2 -0.18 0.03 -0.05 -0.04 7.28 7.04 1axxA15 PHE 35 HE2 0.08 0.03 -0.13 -0.04 7.38 7.32 1axxA15 PHE 35 HZ 0.25 -0.01 -0.07 -0.04 7.32 7.46 1axxA15 LEU 36 H -0.00 0.19 -0.05 -0.55 8.37 7.96 1axxA15 LEU 36 HA -0.14 0.10 0.32 -0.75 4.35 3.89 1axxA15 LEU 36 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.68 1axxA15 LEU 36 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 1axxA15 LEU 36 HG 0.02 0.13 0.13 -0.04 1.64 1.88 1axxA15 LEU 36 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1axxA15 LEU 36 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 1axxA15 GLU 37 H -0.04 0.11 -0.12 -0.55 8.60 8.01 1axxA15 GLU 37 HA -0.05 0.03 0.47 -0.75 4.29 3.99 1axxA15 GLU 37 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.09 1axxA15 GLU 37 HB3 -0.01 0.06 -0.09 -0.04 1.99 1.90 1axxA15 GLU 37 HG2 -0.02 0.01 0.04 -0.04 2.34 2.32 1axxA15 GLU 37 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.23 1axxA15 GLU 38 H -0.06 0.01 -0.38 -0.55 8.60 7.62 1axxA15 GLU 38 HA 0.01 0.01 0.31 -0.75 4.29 3.86 1axxA15 GLU 38 HB2 0.12 -0.00 0.08 -0.04 2.09 2.25 1axxA15 GLU 38 HB3 0.28 -0.00 -0.09 -0.04 1.99 2.13 1axxA15 GLU 38 HG2 0.12 -0.03 0.02 -0.04 2.34 2.41 1axxA15 GLU 38 HG3 0.12 0.01 0.03 -0.04 2.34 2.46 1axxA15 HIS 39 H -0.66 0.60 -0.34 -0.55 8.41 7.48 1axxA15 HIS 39 HA -0.87 -0.00 0.25 -0.75 4.63 3.25 1axxA15 HIS 39 HB2 -1.41 0.03 0.02 -0.04 3.26 1.87 1axxA15 HIS 39 HB3 -0.46 0.18 0.06 -0.04 3.20 2.93 1axxA15 HIS 39 HD2 0.23 -0.01 -0.10 -0.04 6.97 7.05 1axxA15 HIS 39 HE1 0.05 -0.04 -0.21 -0.04 7.75 7.50 1axxA15 PRO 40 HA -0.13 0.10 0.44 -0.51 4.44 4.34 1axxA15 PRO 40 HB2 -0.06 -0.02 0.19 -0.04 2.28 2.34 1axxA15 PRO 40 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 1axxA15 PRO 40 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 1axxA15 PRO 40 HG3 0.08 0.00 0.09 -0.04 2.03 2.17 1axxA15 PRO 40 HD2 0.13 0.02 0.11 -0.04 3.68 3.90 1axxA15 PRO 40 HD3 0.12 0.25 0.16 -0.04 3.65 4.14 1axxA15 GLY 41 H -0.23 0.48 0.39 -0.55 8.43 8.53 1axxA15 GLY 41 HA2 -0.16 -0.01 0.44 -0.51 4.01 3.78 1axxA15 GLY 41 HA3 -0.41 0.05 0.19 -0.51 4.01 3.33 1axxA15 GLY 42 H -0.11 0.60 0.14 -0.55 8.43 8.51 1axxA15 GLY 42 HA2 -0.01 0.03 0.37 -0.51 4.01 3.88 1axxA15 GLY 42 HA3 0.03 0.03 0.78 -0.51 4.01 4.34 1axxA15 GLU 43 H -0.00 0.09 0.16 -0.55 8.60 8.30 1axxA15 GLU 43 HA -0.05 0.27 0.64 -0.75 4.29 4.40 1axxA15 GLU 43 HB2 -0.03 0.02 -0.24 -0.04 2.09 1.79 1axxA15 GLU 43 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.00 1axxA15 GLU 43 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.26 1axxA15 GLU 43 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1axxA15 GLU 44 H 0.00 0.09 0.03 -0.55 8.60 8.18 1axxA15 GLU 44 HA 0.00 0.10 0.16 -0.75 4.29 3.80 1axxA15 GLU 44 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 1axxA15 GLU 44 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 1axxA15 GLU 44 HG2 0.01 0.03 -0.12 -0.04 2.34 2.21 1axxA15 GLU 44 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1axxA15 VAL 45 H 0.03 0.15 -0.15 -0.55 8.24 7.72 1axxA15 VAL 45 HA 0.02 0.06 0.28 -0.75 4.13 3.73 1axxA15 VAL 45 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 1axxA15 VAL 45 HG13 0.13 0.01 -0.27 -0.04 0.97 0.81 1axxA15 VAL 45 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 1axxA15 LEU 46 H -0.01 0.15 -0.88 -0.55 8.37 7.08 1axxA15 LEU 46 HA -0.05 0.04 0.66 -0.75 4.35 4.24 1axxA15 LEU 46 HB2 -0.11 0.12 0.18 -0.04 1.64 1.79 1axxA15 LEU 46 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.47 1axxA15 LEU 46 HG -0.31 0.02 -0.05 -0.04 1.64 1.26 1axxA15 LEU 46 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.74 1axxA15 LEU 46 HD23 -0.65 0.02 -0.14 -0.04 0.89 0.08 1axxA15 ARG 47 H -0.01 0.57 0.09 -0.55 8.46 8.56 1axxA15 ARG 47 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1axxA15 ARG 47 HB2 0.00 -0.04 0.00 -0.04 1.90 1.82 1axxA15 ARG 47 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 1axxA15 ARG 47 HG2 0.02 0.03 -0.09 -0.04 1.67 1.58 1axxA15 ARG 47 HG3 0.00 -0.05 -0.07 -0.04 1.67 1.51 1axxA15 ARG 47 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 1axxA15 ARG 47 HD3 0.01 -0.02 -0.21 -0.04 3.22 2.96 1axxA15 GLU 48 H 0.01 0.40 -0.47 -0.55 8.60 7.99 1axxA15 GLU 48 HA 0.01 -0.03 0.20 -0.75 4.29 3.72 1axxA15 GLU 48 HB2 0.02 0.15 0.00 -0.04 2.09 2.22 1axxA15 GLU 48 HB3 0.02 -0.02 -0.07 -0.04 1.99 1.88 1axxA15 GLU 48 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.10 1axxA15 GLU 48 HG3 0.02 -0.06 -0.07 -0.04 2.34 2.19 1axxA15 GLN 49 H 0.02 0.10 -0.28 -0.55 8.47 7.76 1axxA15 GLN 49 HA 0.02 0.13 0.77 -0.75 4.36 4.53 1axxA15 GLN 49 HB2 0.03 -0.11 0.02 -0.04 2.15 2.05 1axxA15 GLN 49 HB3 0.03 0.00 -0.16 -0.04 2.02 1.84 1axxA15 GLN 49 HG2 0.02 0.01 -0.11 -0.04 2.40 2.29 1axxA15 GLN 49 HG3 0.02 0.05 -0.12 -0.04 2.39 2.31 1axxA15 GLN 49 HE21 0.03 0.09 -0.03 -0.04 6.97 7.01 1axxA15 GLN 49 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.62 1axxA15 ALA 50 H 0.03 -0.03 -0.04 -0.55 8.40 7.81 1axxA15 ALA 50 HA 0.06 0.07 0.40 -0.75 4.34 4.12 1axxA15 ALA 50 HB3 0.04 0.06 0.00 -0.04 1.41 1.46 1axxA15 GLY 51 H 0.12 0.57 0.33 -0.55 8.43 8.91 1axxA15 GLY 51 HA2 0.13 -0.01 0.31 -0.51 4.01 3.93 1axxA15 GLY 51 HA3 0.04 0.13 0.33 -0.51 4.01 4.00 1axxA15 GLY 52 H 0.08 0.13 -0.05 -0.55 8.43 8.05 1axxA15 GLY 52 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1axxA15 GLY 52 HA3 0.03 0.18 0.20 -0.51 4.01 3.92 1axxA15 ASP 53 H 0.02 0.25 0.09 -0.55 8.40 8.22 1axxA15 ASP 53 HA 0.01 0.15 0.65 -0.75 4.63 4.67 1axxA15 ASP 53 HB2 0.00 -0.07 0.17 -0.04 2.71 2.77 1axxA15 ASP 53 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 1axxA15 ALA 54 H 0.01 0.37 0.29 -0.55 8.40 8.53 1axxA15 ALA 54 HA 0.04 0.19 0.68 -0.75 4.34 4.48 1axxA15 ALA 54 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 1axxA15 THR 55 H -0.02 0.16 -0.14 -0.55 8.28 7.72 1axxA15 THR 55 HA -0.13 0.08 0.46 -0.75 4.39 4.04 1axxA15 THR 55 HB -0.05 0.00 0.11 -0.04 4.32 4.33 1axxA15 THR 55 HG23 -0.28 0.04 -0.04 -0.04 1.22 0.90 1axxA15 GLU 56 H 0.01 0.15 -0.17 -0.55 8.60 8.05 1axxA15 GLU 56 HA 0.04 0.07 0.35 -0.75 4.29 4.00 1axxA15 GLU 56 HB2 0.03 0.11 0.09 -0.04 2.09 2.28 1axxA15 GLU 56 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 1axxA15 GLU 56 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 1axxA15 GLU 56 HG3 0.02 -0.02 0.07 -0.04 2.34 2.36 1axxA15 ASN 57 H 0.06 0.16 -0.26 -0.55 8.53 7.94 1axxA15 ASN 57 HA 0.05 0.03 0.22 -0.75 4.76 4.31 1axxA15 ASN 57 HB2 0.05 0.06 0.08 -0.04 2.88 3.03 1axxA15 ASN 57 HB3 0.09 0.08 0.02 -0.04 2.79 2.94 1axxA15 ASN 57 HD21 0.06 -0.05 0.09 -0.04 7.03 7.09 1axxA15 ASN 57 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 1axxA15 PHE 58 H 0.20 0.57 -0.21 -0.55 8.34 8.35 1axxA15 PHE 58 HA 0.20 0.02 0.46 -0.75 4.62 4.55 1axxA15 PHE 58 HB2 -0.04 -0.02 0.02 -0.04 3.15 3.07 1axxA15 PHE 58 HB3 -0.08 0.07 0.16 -0.04 3.06 3.17 1axxA15 PHE 58 HD2 -0.28 0.01 -0.15 -0.04 7.28 6.82 1axxA15 PHE 58 HE2 -0.20 -0.01 -0.14 -0.04 7.38 6.98 1axxA15 PHE 58 HZ -0.04 -0.01 -0.15 -0.04 7.32 7.07 1axxA15 GLU 59 H 0.19 0.66 -0.06 -0.55 8.60 8.84 1axxA15 GLU 59 HA 0.01 0.08 0.50 -0.75 4.29 4.12 1axxA15 GLU 59 HB2 0.11 0.06 0.08 -0.04 2.09 2.30 1axxA15 GLU 59 HB3 0.10 -0.01 -0.01 -0.04 1.99 2.03 1axxA15 GLU 59 HG2 0.31 -0.02 -0.03 -0.04 2.34 2.56 1axxA15 GLU 59 HG3 0.20 -0.07 -0.03 -0.04 2.34 2.40 1axxA15 ASP 60 H 0.05 0.61 -0.08 -0.55 8.40 8.44 1axxA15 ASP 60 HA 0.01 0.00 0.42 -0.75 4.63 4.31 1axxA15 ASP 60 HB2 0.03 0.01 0.04 -0.04 2.71 2.74 1axxA15 ASP 60 HB3 0.02 0.13 0.12 -0.04 2.70 2.92 1axxA15 VAL 61 H -0.02 0.32 -0.29 -0.55 8.24 7.70 1axxA15 VAL 61 HA -0.08 0.06 0.59 -0.75 4.13 3.95 1axxA15 VAL 61 HB -0.16 0.14 0.08 -0.04 2.12 2.14 1axxA15 VAL 61 HG13 -0.30 -0.06 0.00 -0.04 0.97 0.57 1axxA15 VAL 61 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 1axxA15 GLY 62 H -0.12 0.32 -0.17 -0.55 8.43 7.92 1axxA15 GLY 62 HA2 -0.05 -0.04 0.40 -0.51 4.01 3.81 1axxA15 GLY 62 HA3 -0.05 0.07 0.33 -0.51 4.01 3.85 1axxA15 HIS 63 H -0.18 0.39 -0.54 -0.55 8.41 7.54 1axxA15 HIS 63 HA -0.13 -0.03 0.28 -0.75 4.63 4.00 1axxA15 HIS 63 HB2 -0.51 0.20 -0.09 -0.04 3.26 2.81 1axxA15 HIS 63 HB3 -0.07 -0.11 0.10 -0.04 3.20 3.08 1axxA15 HIS 63 HD2 0.09 -0.08 -0.00 -0.04 6.97 6.93 1axxA15 HIS 63 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.67 1axxA15 SER 64 H 0.09 0.05 0.13 -0.55 8.46 8.19 1axxA15 SER 64 HA 0.03 0.19 0.63 -0.75 4.49 4.59 1axxA15 SER 64 HB2 0.04 -0.12 0.13 -0.04 3.95 3.96 1axxA15 SER 64 HB3 0.02 0.12 0.12 -0.04 3.93 4.15 1axxA15 THR 65 H 0.04 0.18 0.16 -0.55 8.28 8.11 1axxA15 THR 65 HA 0.06 0.17 0.46 -0.75 4.39 4.33 1axxA15 THR 65 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 1axxA15 THR 65 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1axxA15 ASP 66 H 0.04 0.12 -0.04 -0.55 8.40 7.98 1axxA15 ASP 66 HA 0.03 0.08 0.35 -0.75 4.63 4.33 1axxA15 ASP 66 HB2 0.06 -0.03 0.04 -0.04 2.71 2.74 1axxA15 ASP 66 HB3 0.05 0.08 0.00 -0.04 2.70 2.78 1axxA15 ALA 67 H 0.10 0.07 -0.47 -0.55 8.40 7.56 1axxA15 ALA 67 HA 0.14 0.03 0.36 -0.75 4.34 4.11 1axxA15 ALA 67 HB3 0.23 0.06 0.04 -0.04 1.41 1.70 1axxA15 ARG 68 H 0.10 0.45 -0.26 -0.55 8.46 8.19 1axxA15 ARG 68 HA 0.03 0.03 0.34 -0.75 4.34 3.99 1axxA15 ARG 68 HB2 0.05 0.08 0.14 -0.04 1.90 2.12 1axxA15 ARG 68 HB3 0.03 -0.04 0.03 -0.04 1.80 1.78 1axxA15 ARG 68 HG2 0.24 -0.03 -0.03 -0.04 1.67 1.81 1axxA15 ARG 68 HG3 0.13 0.09 0.05 -0.04 1.67 1.90 1axxA15 ARG 68 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 1axxA15 ARG 68 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1axxA15 GLU 69 H 0.02 0.32 -0.15 -0.55 8.60 8.25 1axxA15 GLU 69 HA -0.02 0.04 0.50 -0.75 4.29 4.07 1axxA15 GLU 69 HB2 0.00 0.08 0.18 -0.04 2.09 2.30 1axxA15 GLU 69 HB3 -0.02 -0.00 -0.00 -0.04 1.99 1.92 1axxA15 GLU 69 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1axxA15 GLU 69 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1axxA15 LEU 70 H -0.00 0.68 -0.02 -0.55 8.37 8.48 1axxA15 LEU 70 HA -0.13 -0.01 0.32 -0.75 4.35 3.78 1axxA15 LEU 70 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 1axxA15 LEU 70 HB3 0.05 0.06 0.06 -0.04 1.64 1.77 1axxA15 LEU 70 HG -0.11 0.00 -0.01 -0.04 1.64 1.49 1axxA15 LEU 70 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1axxA15 LEU 70 HD23 0.25 -0.00 -0.06 -0.04 0.89 1.03 1axxA15 SER 71 H -0.08 0.69 -0.21 -0.55 8.46 8.31 1axxA15 SER 71 HA -0.28 -0.02 0.38 -0.75 4.49 3.81 1axxA15 SER 71 HB2 -0.25 0.18 0.09 -0.04 3.95 3.93 1axxA15 SER 71 HB3 -1.30 -0.07 -0.04 -0.04 3.93 2.47 1axxA15 LYS 72 H -0.04 0.42 -0.25 -0.55 8.42 7.99 1axxA15 LYS 72 HA 0.11 -0.03 0.39 -0.75 4.32 4.04 1axxA15 LYS 72 HB2 -0.02 0.10 0.27 -0.04 1.87 2.18 1axxA15 LYS 72 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1axxA15 LYS 72 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1axxA15 LYS 72 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 1axxA15 LYS 72 HD2 0.06 0.01 0.02 -0.04 1.69 1.74 1axxA15 LYS 72 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1axxA15 LYS 72 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1axxA15 LYS 72 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1axxA15 THR 73 H -0.15 0.37 -0.17 -0.55 8.28 7.78 1axxA15 THR 73 HA -0.17 -0.01 0.41 -0.75 4.39 3.86 1axxA15 THR 73 HB -0.44 0.18 0.16 -0.04 4.32 4.17 1axxA15 THR 73 HG23 -0.49 -0.03 -0.01 -0.04 1.22 0.65 1axxA15 TYR 74 H -0.09 0.53 -0.46 -0.55 8.29 7.71 1axxA15 TYR 74 HA -0.08 0.07 0.75 -0.75 4.56 4.55 1axxA15 TYR 74 HB2 -0.18 0.06 0.09 -0.04 3.06 2.98 1axxA15 TYR 74 HB3 -0.11 0.02 0.19 -0.04 2.98 3.04 1axxA15 TYR 74 HD2 -0.35 0.02 -0.09 -0.04 7.15 6.69 1axxA15 TYR 74 HE2 -0.56 -0.05 -0.10 -0.04 6.85 6.10 1axxA15 ILE 75 H 0.07 0.47 -0.15 -0.55 8.25 8.08 1axxA15 ILE 75 HA -0.15 0.03 0.66 -0.75 4.18 3.97 1axxA15 ILE 75 HB 0.13 0.05 0.22 -0.04 1.89 2.24 1axxA15 ILE 75 HG12 -0.25 -0.07 0.02 -0.04 1.49 1.15 1axxA15 ILE 75 HG13 -0.64 0.04 0.07 -0.04 1.21 0.64 1axxA15 ILE 75 HG23 -0.07 -0.02 0.01 -0.04 0.93 0.81 1axxA15 ILE 75 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.74 1axxA15 ILE 76 H -0.30 0.39 0.44 -0.55 8.25 8.23 1axxA15 ILE 76 HA -0.12 0.19 0.91 -0.75 4.18 4.41 1axxA15 ILE 76 HB -0.16 -0.04 0.06 -0.04 1.89 1.70 1axxA15 ILE 76 HG12 -0.52 0.15 -0.11 -0.04 1.49 0.97 1axxA15 ILE 76 HG13 -0.26 -0.01 -0.12 -0.04 1.21 0.77 1axxA15 ILE 76 HG23 -0.29 0.01 0.01 -0.04 0.93 0.62 1axxA15 ILE 76 HD13 -1.80 -0.02 -0.16 -0.04 0.88 -1.15 1axxA15 GLY 77 H -0.25 0.31 0.29 -0.55 8.43 8.23 1axxA15 GLY 77 HA2 -0.21 0.01 0.47 -0.51 4.01 3.76 1axxA15 GLY 77 HA3 -0.16 0.23 0.38 -0.51 4.01 3.95 1axxA15 GLU 78 H -0.19 0.51 0.05 -0.55 8.60 8.42 1axxA15 GLU 78 HA -0.08 0.04 0.87 -0.75 4.29 4.37 1axxA15 GLU 78 HB2 -0.43 -0.05 -0.12 -0.04 2.09 1.45 1axxA15 GLU 78 HB3 0.06 0.05 -0.03 -0.04 1.99 2.03 1axxA15 GLU 78 HG2 -0.14 0.13 -0.16 -0.04 2.34 2.13 1axxA15 GLU 78 HG3 -0.26 -0.10 -0.37 -0.04 2.34 1.57 1axxA15 LEU 79 H 0.11 0.15 0.02 -0.55 8.37 8.10 1axxA15 LEU 79 HA 0.17 0.17 0.63 -0.75 4.35 4.57 1axxA15 LEU 79 HB2 0.11 -0.02 0.10 -0.04 1.64 1.78 1axxA15 LEU 79 HB3 0.10 0.05 -0.06 -0.04 1.64 1.68 1axxA15 LEU 79 HG 0.05 -0.03 -0.08 -0.04 1.64 1.54 1axxA15 LEU 79 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1axxA15 LEU 79 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1axxA15 HIS 80 H 0.26 0.59 0.25 -0.55 8.41 8.96 1axxA15 HIS 80 HA -0.09 0.09 0.25 -0.75 4.63 4.12 1axxA15 HIS 80 HB2 0.06 0.09 -0.21 -0.04 3.26 3.17 1axxA15 HIS 80 HB3 0.01 -0.14 0.08 -0.04 3.20 3.10 1axxA15 HIS 80 HD2 -0.00 0.08 -0.15 -0.04 6.97 6.86 1axxA15 HIS 80 HE1 -0.04 0.06 -0.00 -0.04 7.75 7.73 1axxA15 PRO 81 HA -0.18 0.14 0.26 -0.51 4.44 4.16 1axxA15 PRO 81 HB2 -0.27 0.07 -0.01 -0.04 2.28 2.04 1axxA15 PRO 81 HB3 -0.39 0.07 0.11 -0.04 2.02 1.77 1axxA15 PRO 81 HG2 -0.63 0.01 0.09 -0.04 2.03 1.46 1axxA15 PRO 81 HG3 -0.75 0.08 0.08 -0.04 2.03 1.39 1axxA15 PRO 81 HD2 -1.30 0.08 0.17 -0.04 3.68 2.59 1axxA15 PRO 81 HD3 -1.69 0.17 0.16 -0.04 3.65 2.25 1axxA15 ASP 82 H -0.36 0.09 -0.26 -0.55 8.40 7.33 1axxA15 ASP 82 HA -0.05 0.10 0.34 -0.75 4.63 4.27 1axxA15 ASP 82 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 1axxA15 ASP 82 HB3 0.25 -0.07 0.02 -0.04 2.70 2.86 1axxA15 ASP 83 H 0.08 0.17 -0.26 -0.55 8.40 7.83 1axxA15 ASP 83 HA 0.04 0.15 0.30 -0.75 4.63 4.36 1axxA15 ASP 83 HB2 0.09 -0.07 0.08 -0.04 2.71 2.76 1axxA15 ASP 83 HB3 0.05 0.02 -0.09 -0.04 2.70 2.64 1axxA15 ARG 84 H 0.01 0.26 -0.41 -0.55 8.46 7.77 1axxA15 ARG 84 HA 0.08 -0.04 0.22 -0.75 4.34 3.85 1axxA15 ARG 84 HB2 0.04 0.02 0.00 -0.04 1.90 1.92 1axxA15 ARG 84 HB3 0.01 0.09 0.05 -0.04 1.80 1.92 1axxA15 ARG 84 HG2 0.17 0.00 0.03 -0.04 1.67 1.83 1axxA15 ARG 84 HG3 0.24 -0.06 0.02 -0.04 1.67 1.83 1axxA15 ARG 84 HD2 0.10 -0.02 0.00 -0.04 3.22 3.26 1axxA15 ARG 84 HD3 0.08 0.00 -0.02 -0.04 3.22 3.25 1axxA15 SER 85 H 0.01 0.35 -0.36 -0.55 8.46 7.91 1axxA15 SER 85 HA 0.02 0.03 0.50 -0.75 4.49 4.29 1axxA15 SER 85 HB2 0.00 0.14 0.05 -0.04 3.95 4.10 1axxA15 SER 85 HB3 0.01 -0.04 0.05 -0.04 3.93 3.90 1axxA15 LYS 86 H 0.03 0.51 -0.44 -0.55 8.42 7.96 1axxA15 LYS 86 HA 0.02 0.07 0.46 -0.75 4.32 4.11 1axxA15 LYS 86 HB2 0.02 0.01 -0.35 -0.04 1.87 1.50 1axxA15 LYS 86 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 1axxA15 LYS 86 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 1axxA15 LYS 86 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1axxA15 LYS 86 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1axxA15 LYS 86 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1axxA15 LYS 86 HE2 0.01 0.06 -0.17 -0.04 2.99 2.86 1axxA15 LYS 86 HE3 0.01 -0.03 -0.19 -0.04 2.99 2.75 1axxA15 ILE 87 H 0.03 0.18 -0.04 -0.55 8.25 7.87 1axxA15 ILE 87 HA 0.01 -0.00 0.29 -0.75 4.18 3.72 1axxA15 ILE 87 HB -0.01 -0.01 0.15 -0.04 1.89 1.98 1axxA15 ILE 87 HG12 -0.06 -0.10 -0.06 -0.04 1.49 1.23 1axxA15 ILE 87 HG13 0.02 0.16 0.03 -0.04 1.21 1.37 1axxA15 ILE 87 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1axxA15 ILE 87 HD13 -0.12 -0.00 0.01 -0.04 0.88 0.73 1axxA15 ALA 88 H 0.01 0.24 -0.02 -0.55 8.40 8.08 1axxA15 ALA 88 HA 0.01 0.06 0.48 -0.75 4.34 4.14 1axxA15 ALA 88 HB3 0.01 0.04 -0.02 -0.04 1.41 1.39 1axxA15 LYS 89 H 0.01 0.10 0.12 -0.55 8.42 8.10 1axxA15 LYS 89 HA 0.01 0.12 0.77 -0.75 4.32 4.47 1axxA15 LYS 89 HB2 0.01 -0.02 0.15 -0.04 1.87 1.96 1axxA15 LYS 89 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1axxA15 LYS 89 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1axxA15 LYS 89 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 1axxA15 LYS 89 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1axxA15 LYS 89 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 1axxA15 LYS 89 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1axxA15 LYS 89 HE3 0.01 0.03 0.08 -0.04 2.99 3.08 1axxA15 PRO 90 HA 0.01 0.14 0.57 -0.51 4.44 4.65 1axxA15 PRO 90 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 1axxA15 PRO 90 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1axxA15 PRO 90 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1axxA15 PRO 90 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 1axxA15 PRO 90 HD2 0.01 -0.03 0.20 -0.04 3.68 3.82 1axxA15 PRO 90 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 1axxA15 SER 91 H 0.01 0.18 -0.04 -0.55 8.46 8.06 1axxA15 SER 91 HA 0.01 0.06 0.60 -0.75 4.49 4.40 1axxA15 SER 91 HB2 0.02 0.00 0.05 -0.04 3.95 3.98 1axxA15 SER 91 HB3 0.02 0.01 0.08 -0.04 3.93 4.00 1axxA15 GLU 92 H 0.01 0.12 0.01 -0.55 8.60 8.20 1axxA15 GLU 92 HA 0.01 0.17 0.64 -0.75 4.29 4.36 1axxA15 GLU 92 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1axxA15 GLU 92 HB3 0.01 0.02 -0.10 -0.04 1.99 1.88 1axxA15 GLU 92 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1axxA15 GLU 92 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 1axxA15 THR 93 H 0.01 0.17 0.05 -0.55 8.28 7.95 1axxA15 THR 93 HA 0.01 0.14 0.56 -0.75 4.39 4.35 1axxA15 THR 93 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1axxA15 THR 93 HG23 0.01 0.01 0.10 -0.04 1.22 1.29 1axxA15 LEU 94 H 0.02 0.37 -0.34 -0.55 8.37 7.87 1axxA15 LEU 94 HA 0.02 0.21 0.45 -0.75 4.35 4.27 1axxA15 LEU 94 HB2 0.01 -0.01 -0.34 -0.04 1.64 1.26 1axxA15 LEU 94 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 1axxA15 LEU 94 HG 0.02 0.00 0.02 -0.04 1.64 1.64 1axxA15 LEU 94 HD13 0.01 0.02 0.01 -0.04 0.93 0.94 1axxA15 LEU 94 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84