============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 18 1.000 -15.929 13.580 -6.216 -99.200 -91.000 HIS 29 0.900 -0.979 5.065 2.869 -99.200 -91.000 HIS 35 0.900 13.062 -4.113 8.423 -99.200 -91.000 TYR 38 0.840 10.414 -5.571 0.799 -99.200 -91.000 TYR 50 0.840 -5.264 -7.877 -5.724 -99.200 -91.000 TYR 56 0.840 7.805 0.682 -8.446 -99.200 -91.000 PHE 66 1.000 1.741 6.628 -0.699 -99.200 -91.000 HIS 81 0.900 -7.670 -11.087 -1.366 -99.200 -91.000 TRP 88 1.040 -0.932 -12.784 7.147 -99.200 -91.000 TRP6 88 1.020 0.290 -11.779 8.896 -99.200 -91.000 PHE 89 1.000 5.543 -7.701 0.510 -99.200 -91.000 TYR 102 0.840 -0.843 10.955 -1.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4fA9 GLY 1 HA2 0.00 -0.04 0.18 -0.51 4.01 3.64 1x4fA9 GLY 1 HA3 0.00 -0.07 0.24 -0.51 4.01 3.68 1x4fA9 SER 2 H 0.00 0.23 0.16 -0.55 8.46 8.31 1x4fA9 SER 2 HA 0.00 0.07 0.50 -0.75 4.49 4.31 1x4fA9 SER 2 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1x4fA9 SER 2 HB3 -0.00 0.17 -0.03 -0.04 3.93 4.03 1x4fA9 SER 3 H -0.00 0.28 0.22 -0.55 8.46 8.41 1x4fA9 SER 3 HA -0.00 0.14 0.60 -0.75 4.49 4.48 1x4fA9 SER 3 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.02 1x4fA9 SER 3 HB3 0.00 0.09 -0.24 -0.04 3.93 3.74 1x4fA9 GLY 4 H -0.01 0.22 0.20 -0.55 8.43 8.29 1x4fA9 GLY 4 HA2 -0.01 0.02 0.35 -0.51 4.01 3.87 1x4fA9 GLY 4 HA3 -0.01 0.17 0.61 -0.51 4.01 4.27 1x4fA9 SER 5 H -0.01 0.28 0.19 -0.55 8.46 8.37 1x4fA9 SER 5 HA -0.02 0.10 0.78 -0.75 4.49 4.60 1x4fA9 SER 5 HB2 -0.01 -0.00 -0.18 -0.04 3.95 3.71 1x4fA9 SER 5 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.90 1x4fA9 SER 6 H -0.01 0.04 0.10 -0.55 8.46 8.04 1x4fA9 SER 6 HA -0.01 0.14 0.46 -0.75 4.49 4.33 1x4fA9 SER 6 HB2 -0.01 -0.06 -0.21 -0.04 3.95 3.62 1x4fA9 SER 6 HB3 -0.01 0.01 -0.09 -0.04 3.93 3.80 1x4fA9 GLY 7 H -0.01 0.05 0.10 -0.55 8.43 8.02 1x4fA9 GLY 7 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.79 1x4fA9 GLY 7 HA3 -0.01 0.06 0.38 -0.51 4.01 3.93 1x4fA9 LYS 8 H -0.01 0.09 -0.13 -0.55 8.42 7.82 1x4fA9 LYS 8 HA -0.00 0.15 0.82 -0.75 4.32 4.53 1x4fA9 LYS 8 HB2 -0.01 0.01 -0.00 -0.04 1.87 1.84 1x4fA9 LYS 8 HB3 -0.01 0.15 -0.23 -0.04 1.79 1.66 1x4fA9 LYS 8 HG2 -0.01 -0.12 0.01 -0.04 1.46 1.30 1x4fA9 LYS 8 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1x4fA9 LYS 8 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.64 1x4fA9 LYS 8 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1x4fA9 LYS 8 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1x4fA9 LYS 8 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1x4fA9 LYS 9 H -0.00 0.19 -0.07 -0.55 8.42 7.98 1x4fA9 LYS 9 HA -0.02 0.19 0.56 -0.75 4.32 4.29 1x4fA9 LYS 9 HB2 -0.03 0.06 -0.09 -0.04 1.87 1.77 1x4fA9 LYS 9 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 1x4fA9 LYS 9 HG2 -0.03 0.02 -0.23 -0.04 1.46 1.18 1x4fA9 LYS 9 HG3 -0.05 -0.03 -0.02 -0.04 1.46 1.32 1x4fA9 LYS 9 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1x4fA9 LYS 9 HD3 -0.04 -0.00 -0.13 -0.04 1.68 1.47 1x4fA9 LYS 9 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.84 1x4fA9 LYS 9 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1x4fA9 PRO 10 HA -0.00 0.07 0.46 -0.51 4.44 4.46 1x4fA9 PRO 10 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.28 1x4fA9 PRO 10 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 1x4fA9 PRO 10 HG2 -0.01 0.12 0.10 -0.04 2.03 2.20 1x4fA9 PRO 10 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1x4fA9 PRO 10 HD2 -0.01 0.21 0.12 -0.04 3.68 3.95 1x4fA9 PRO 10 HD3 -0.01 0.05 0.02 -0.04 3.65 3.67 1x4fA9 GLU 11 H -0.02 0.21 -0.10 -0.55 8.60 8.15 1x4fA9 GLU 11 HA -0.02 0.05 0.37 -0.75 4.29 3.94 1x4fA9 GLU 11 HB2 -0.01 0.16 -0.21 -0.04 2.09 1.99 1x4fA9 GLU 11 HB3 -0.01 -0.01 -0.09 -0.04 1.99 1.83 1x4fA9 GLU 11 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 1x4fA9 GLU 11 HG3 -0.02 -0.11 0.07 -0.04 2.34 2.24 1x4fA9 GLY 12 H -0.03 0.18 -0.05 -0.55 8.43 7.97 1x4fA9 GLY 12 HA2 -0.03 0.07 0.29 -0.51 4.01 3.83 1x4fA9 GLY 12 HA3 -0.04 0.13 0.57 -0.51 4.01 4.16 1x4fA9 LYS 13 H -0.08 0.11 0.01 -0.55 8.42 7.90 1x4fA9 LYS 13 HA -0.15 -0.02 0.36 -0.75 4.32 3.76 1x4fA9 LYS 13 HB2 -0.07 0.15 -0.03 -0.04 1.87 1.88 1x4fA9 LYS 13 HB3 -0.14 0.03 0.08 -0.04 1.79 1.71 1x4fA9 LYS 13 HG2 -0.14 0.02 -0.05 -0.04 1.46 1.25 1x4fA9 LYS 13 HG3 -0.16 -0.02 -0.01 -0.04 1.46 1.24 1x4fA9 LYS 13 HD2 -0.06 -0.04 -0.17 -0.04 1.69 1.38 1x4fA9 LYS 13 HD3 -0.05 0.05 -0.34 -0.04 1.68 1.30 1x4fA9 LYS 13 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 1x4fA9 LYS 13 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.89 1x4fA9 PRO 14 HA -0.04 0.12 0.32 -0.51 4.44 4.33 1x4fA9 PRO 14 HB2 -0.04 -0.00 -0.05 -0.04 2.28 2.15 1x4fA9 PRO 14 HB3 -0.04 0.05 0.02 -0.04 2.02 2.01 1x4fA9 PRO 14 HG2 -0.06 0.01 0.02 -0.04 2.03 1.96 1x4fA9 PRO 14 HG3 -0.05 0.16 0.04 -0.04 2.03 2.13 1x4fA9 PRO 14 HD2 -0.11 0.02 0.18 -0.04 3.68 3.73 1x4fA9 PRO 14 HD3 -0.07 0.14 0.03 -0.04 3.65 3.71 1x4fA9 ASP 15 H -0.09 -0.01 -0.32 -0.55 8.40 7.42 1x4fA9 ASP 15 HA -0.03 -0.01 0.35 -0.75 4.63 4.18 1x4fA9 ASP 15 HB2 -0.05 0.00 -0.01 -0.04 2.71 2.62 1x4fA9 ASP 15 HB3 -0.07 0.17 0.07 -0.04 2.70 2.83 1x4fA9 GLN 16 H -0.00 0.17 0.33 -0.55 8.47 8.41 1x4fA9 GLN 16 HA 0.00 0.08 0.79 -0.75 4.36 4.48 1x4fA9 GLN 16 HB2 -0.01 0.17 -0.19 -0.04 2.15 2.08 1x4fA9 GLN 16 HB3 -0.00 -0.06 0.03 -0.04 2.02 1.95 1x4fA9 GLN 16 HG2 0.01 -0.07 0.00 -0.04 2.40 2.30 1x4fA9 GLN 16 HG3 0.00 -0.02 0.15 -0.04 2.39 2.48 1x4fA9 GLN 16 HE21 0.00 -0.05 0.02 -0.04 6.97 6.91 1x4fA9 GLN 16 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1x4fA9 LYS 17 H 0.03 0.08 0.14 -0.55 8.42 8.11 1x4fA9 LYS 17 HA 0.06 0.00 0.36 -0.75 4.32 4.00 1x4fA9 LYS 17 HB2 0.02 0.04 -0.37 -0.04 1.87 1.51 1x4fA9 LYS 17 HB3 0.03 0.03 0.16 -0.04 1.79 1.98 1x4fA9 LYS 17 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 1x4fA9 LYS 17 HG3 0.01 0.01 0.02 -0.04 1.46 1.47 1x4fA9 LYS 17 HD2 0.03 0.02 0.07 -0.04 1.69 1.77 1x4fA9 LYS 17 HD3 0.06 -0.09 0.17 -0.04 1.68 1.79 1x4fA9 LYS 17 HE2 0.04 0.00 0.05 -0.04 2.99 3.04 1x4fA9 LYS 17 HE3 0.03 -0.00 0.07 -0.04 2.99 3.04 1x4fA9 PHE 18 H 0.13 0.16 0.22 -0.55 8.34 8.30 1x4fA9 PHE 18 HA -0.00 0.20 0.86 -0.75 4.62 4.92 1x4fA9 PHE 18 HB2 0.00 0.07 -0.12 -0.04 3.15 3.05 1x4fA9 PHE 18 HB3 0.00 -0.02 0.01 -0.04 3.06 3.01 1x4fA9 PHE 18 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 1x4fA9 PHE 18 HE2 0.00 0.02 -0.03 -0.04 7.38 7.32 1x4fA9 PHE 18 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1x4fA9 ASP 19 H -1.12 0.17 0.07 -0.55 8.40 6.98 1x4fA9 ASP 19 HA -0.54 0.06 0.38 -0.75 4.63 3.77 1x4fA9 ASP 19 HB2 -0.16 0.15 -0.41 -0.04 2.71 2.25 1x4fA9 ASP 19 HB3 -0.19 -0.04 -0.05 -0.04 2.70 2.38 1x4fA9 GLN 20 H -0.29 0.11 0.10 -0.55 8.47 7.84 1x4fA9 GLN 20 HA -0.13 -0.02 0.40 -0.75 4.36 3.85 1x4fA9 GLN 20 HB2 -0.07 0.01 0.13 -0.04 2.15 2.18 1x4fA9 GLN 20 HB3 -0.05 -0.03 0.14 -0.04 2.02 2.04 1x4fA9 GLN 20 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.26 1x4fA9 GLN 20 HG3 -0.02 0.15 -0.26 -0.04 2.39 2.21 1x4fA9 GLN 20 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.85 1x4fA9 GLN 20 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1x4fA9 LYS 21 H -0.09 0.05 0.27 -0.55 8.42 8.10 1x4fA9 LYS 21 HA 0.01 0.21 0.87 -0.75 4.32 4.65 1x4fA9 LYS 21 HB2 0.00 -0.07 0.13 -0.04 1.87 1.89 1x4fA9 LYS 21 HB3 -0.06 0.13 0.10 -0.04 1.79 1.91 1x4fA9 LYS 21 HG2 -0.05 -0.01 0.11 -0.04 1.46 1.47 1x4fA9 LYS 21 HG3 -0.02 -0.03 -0.14 -0.04 1.46 1.24 1x4fA9 LYS 21 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1x4fA9 LYS 21 HD3 -0.03 0.02 0.02 -0.04 1.68 1.64 1x4fA9 LYS 21 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1x4fA9 LYS 21 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1x4fA9 GLN 22 H 0.04 0.15 0.07 -0.55 8.47 8.19 1x4fA9 GLN 22 HA 0.03 -0.00 0.39 -0.75 4.36 4.02 1x4fA9 GLN 22 HB2 0.00 -0.03 -0.40 -0.04 2.15 1.68 1x4fA9 GLN 22 HB3 0.01 0.03 0.33 -0.04 2.02 2.35 1x4fA9 GLN 22 HG2 0.01 0.01 0.00 -0.04 2.40 2.37 1x4fA9 GLN 22 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 1x4fA9 GLN 22 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1x4fA9 GLN 22 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1x4fA9 GLU 23 H 0.02 0.53 -0.12 -0.55 8.60 8.49 1x4fA9 GLU 23 HA 0.03 0.07 0.59 -0.75 4.29 4.22 1x4fA9 GLU 23 HB2 0.02 -0.00 0.05 -0.04 2.09 2.11 1x4fA9 GLU 23 HB3 0.02 0.01 -0.01 -0.04 1.99 1.96 1x4fA9 GLU 23 HG2 0.02 -0.01 -0.13 -0.04 2.34 2.18 1x4fA9 GLU 23 HG3 0.03 0.03 -0.15 -0.04 2.34 2.21 1x4fA9 LEU 24 H 0.04 0.20 0.15 -0.55 8.37 8.22 1x4fA9 LEU 24 HA 0.09 0.20 0.79 -0.75 4.35 4.67 1x4fA9 LEU 24 HB2 0.04 -0.06 -0.04 -0.04 1.64 1.53 1x4fA9 LEU 24 HB3 0.05 0.00 -0.04 -0.04 1.64 1.61 1x4fA9 LEU 24 HG 0.07 0.04 -0.74 -0.04 1.64 0.97 1x4fA9 LEU 24 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 1x4fA9 LEU 24 HD23 0.10 0.03 -0.10 -0.04 0.89 0.88 1x4fA9 GLY 25 H 0.06 0.19 0.06 -0.55 8.43 8.19 1x4fA9 GLY 25 HA2 0.04 0.32 0.74 -0.51 4.01 4.60 1x4fA9 GLY 25 HA3 0.06 -0.11 0.29 -0.51 4.01 3.73 1x4fA9 ARG 26 H 0.04 0.43 0.10 -0.55 8.46 8.48 1x4fA9 ARG 26 HA 0.03 0.11 0.90 -0.75 4.34 4.63 1x4fA9 ARG 26 HB2 0.03 0.13 0.06 -0.04 1.90 2.08 1x4fA9 ARG 26 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.70 1x4fA9 ARG 26 HG2 0.03 -0.10 -0.44 -0.04 1.67 1.12 1x4fA9 ARG 26 HG3 0.03 -0.03 -0.66 -0.04 1.67 0.96 1x4fA9 ARG 26 HD2 0.03 0.10 -0.04 -0.04 3.22 3.27 1x4fA9 ARG 26 HD3 0.03 -0.04 -0.34 -0.04 3.22 2.83 1x4fA9 VAL 27 H 0.05 0.16 0.02 -0.55 8.24 7.91 1x4fA9 VAL 27 HA 0.04 0.22 0.72 -0.75 4.13 4.36 1x4fA9 VAL 27 HB 0.06 -0.20 0.02 -0.04 2.12 1.95 1x4fA9 VAL 27 HG13 -0.01 0.02 -0.34 -0.04 0.97 0.59 1x4fA9 VAL 27 HG23 0.03 0.06 -0.49 -0.04 0.95 0.51 1x4fA9 ILE 28 H 0.03 0.65 0.06 -0.55 8.25 8.45 1x4fA9 ILE 28 HA 0.01 0.06 0.56 -0.75 4.18 4.06 1x4fA9 ILE 28 HB -0.03 0.05 0.32 -0.04 1.89 2.19 1x4fA9 ILE 28 HG12 -0.02 -0.15 0.04 -0.04 1.49 1.32 1x4fA9 ILE 28 HG13 -0.08 0.01 0.04 -0.04 1.21 1.14 1x4fA9 ILE 28 HG23 -0.11 0.02 -0.20 -0.04 0.93 0.60 1x4fA9 ILE 28 HD13 -0.07 -0.02 -0.03 -0.04 0.88 0.71 1x4fA9 HIS 29 H 0.08 0.57 0.39 -0.55 8.41 8.90 1x4fA9 HIS 29 HA -0.38 0.09 0.80 -0.75 4.63 4.39 1x4fA9 HIS 29 HB2 0.04 -0.12 0.09 -0.04 3.26 3.23 1x4fA9 HIS 29 HB3 -0.05 0.14 0.24 -0.04 3.20 3.48 1x4fA9 HIS 29 HD2 -0.83 0.09 0.00 -0.04 6.97 6.19 1x4fA9 HIS 29 HE1 0.03 0.01 -0.06 -0.04 7.75 7.68 1x4fA9 LEU 30 H -0.23 0.67 0.44 -0.55 8.37 8.70 1x4fA9 LEU 30 HA -0.21 0.44 1.10 -0.75 4.35 4.92 1x4fA9 LEU 30 HB2 -0.15 -0.07 0.18 -0.04 1.64 1.55 1x4fA9 LEU 30 HB3 -0.14 0.03 -0.06 -0.04 1.64 1.43 1x4fA9 LEU 30 HG -0.14 -0.07 -0.32 -0.04 1.64 1.07 1x4fA9 LEU 30 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1x4fA9 LEU 30 HD23 -0.19 0.03 -0.19 -0.04 0.89 0.50 1x4fA9 SER 31 H -0.25 0.73 0.38 -0.55 8.46 8.78 1x4fA9 SER 31 HA -0.15 0.21 1.10 -0.75 4.49 4.90 1x4fA9 SER 31 HB2 -0.23 0.01 0.09 -0.04 3.95 3.78 1x4fA9 SER 31 HB3 -0.14 0.00 0.12 -0.04 3.93 3.86 1x4fA9 ASN 32 H -0.04 0.27 0.27 -0.55 8.53 8.48 1x4fA9 ASN 32 HA 0.01 0.06 0.36 -0.75 4.76 4.43 1x4fA9 ASN 32 HB2 -0.06 -0.08 -0.26 -0.04 2.88 2.44 1x4fA9 ASN 32 HB3 -0.05 0.08 0.36 -0.04 2.79 3.14 1x4fA9 ASN 32 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.87 1x4fA9 ASN 32 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.64 1x4fA9 LEU 33 H 0.04 0.32 0.07 -0.55 8.37 8.26 1x4fA9 LEU 33 HA 0.15 0.09 0.49 -0.75 4.35 4.32 1x4fA9 LEU 33 HB2 0.13 0.05 -0.08 -0.04 1.64 1.70 1x4fA9 LEU 33 HB3 0.28 -0.02 -0.09 -0.04 1.64 1.76 1x4fA9 LEU 33 HG 0.00 -0.00 -0.37 -0.04 1.64 1.23 1x4fA9 LEU 33 HD13 0.04 -0.02 -0.24 -0.04 0.93 0.67 1x4fA9 LEU 33 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1x4fA9 PRO 34 HA 0.15 0.14 0.32 -0.51 4.44 4.54 1x4fA9 PRO 34 HB2 0.05 -0.22 0.10 -0.04 2.28 2.17 1x4fA9 PRO 34 HB3 -0.05 0.15 0.07 -0.04 2.02 2.15 1x4fA9 PRO 34 HG2 -0.41 -0.10 -0.11 -0.04 2.03 1.36 1x4fA9 PRO 34 HG3 -0.69 0.18 -0.03 -0.04 2.03 1.44 1x4fA9 PRO 34 HD2 0.32 0.03 0.09 -0.04 3.68 4.08 1x4fA9 PRO 34 HD3 0.15 0.25 0.17 -0.04 3.65 4.18 1x4fA9 HIS 35 H -0.01 0.15 0.01 -0.55 8.41 8.01 1x4fA9 HIS 35 HA -0.05 0.03 0.42 -0.75 4.63 4.27 1x4fA9 HIS 35 HB2 -0.03 -0.04 0.18 -0.04 3.26 3.34 1x4fA9 HIS 35 HB3 0.04 0.26 -0.14 -0.04 3.20 3.32 1x4fA9 HIS 35 HD2 0.05 0.07 -0.15 -0.04 6.97 6.89 1x4fA9 HIS 35 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 1x4fA9 SER 36 H 0.18 0.14 0.03 -0.55 8.46 8.25 1x4fA9 SER 36 HA -0.10 0.27 0.80 -0.75 4.49 4.71 1x4fA9 SER 36 HB2 -0.03 0.06 0.18 -0.04 3.95 4.12 1x4fA9 SER 36 HB3 -0.08 0.05 0.06 -0.04 3.93 3.91 1x4fA9 GLY 37 H -0.13 0.10 -0.50 -0.55 8.43 7.36 1x4fA9 GLY 37 HA2 -0.13 0.05 0.25 -0.51 4.01 3.67 1x4fA9 GLY 37 HA3 -0.04 0.11 0.41 -0.51 4.01 3.98 1x4fA9 TYR 38 H -0.49 -0.07 -0.17 -0.55 8.29 7.00 1x4fA9 TYR 38 HA 0.01 0.21 0.58 -0.75 4.56 4.61 1x4fA9 TYR 38 HB2 0.06 -0.05 0.05 -0.04 3.06 3.07 1x4fA9 TYR 38 HB3 -0.03 0.06 -0.07 -0.04 2.98 2.89 1x4fA9 TYR 38 HD2 0.03 -0.01 -0.38 -0.04 7.15 6.74 1x4fA9 TYR 38 HE2 0.10 -0.07 -0.50 -0.04 6.85 6.34 1x4fA9 SER 39 H 0.24 0.12 0.12 -0.55 8.46 8.39 1x4fA9 SER 39 HA 0.11 0.25 0.78 -0.75 4.49 4.87 1x4fA9 SER 39 HB2 0.09 0.04 0.12 -0.04 3.95 4.16 1x4fA9 SER 39 HB3 0.07 -0.13 -0.00 -0.04 3.93 3.82 1x4fA9 ASP 40 H 0.12 0.25 0.11 -0.55 8.40 8.33 1x4fA9 ASP 40 HA 0.19 0.10 0.25 -0.75 4.63 4.42 1x4fA9 ASP 40 HB2 -0.14 0.04 -0.07 -0.04 2.71 2.50 1x4fA9 ASP 40 HB3 0.23 0.08 0.09 -0.04 2.70 3.06 1x4fA9 SER 41 H -0.01 0.10 -0.34 -0.55 8.46 7.66 1x4fA9 SER 41 HA -0.12 0.07 0.28 -0.75 4.49 3.96 1x4fA9 SER 41 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 1x4fA9 SER 41 HB3 0.00 0.07 -0.09 -0.04 3.93 3.87 1x4fA9 ALA 42 H 0.10 0.28 -0.23 -0.55 8.40 8.00 1x4fA9 ALA 42 HA 0.11 0.03 0.34 -0.75 4.34 4.06 1x4fA9 ALA 42 HB3 0.23 0.00 0.04 -0.04 1.41 1.64 1x4fA9 VAL 43 H 0.02 0.47 -0.38 -0.55 8.24 7.81 1x4fA9 VAL 43 HA -0.97 0.08 0.46 -0.75 4.13 2.95 1x4fA9 VAL 43 HB 0.01 0.14 0.04 -0.04 2.12 2.27 1x4fA9 VAL 43 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.64 1x4fA9 VAL 43 HG23 0.14 -0.02 -0.14 -0.04 0.95 0.89 1x4fA9 LEU 44 H -0.14 0.46 -0.16 -0.55 8.37 7.99 1x4fA9 LEU 44 HA -0.14 0.11 0.58 -0.75 4.35 4.15 1x4fA9 LEU 44 HB2 -0.13 0.04 -0.01 -0.04 1.64 1.50 1x4fA9 LEU 44 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.47 1x4fA9 LEU 44 HG -0.21 0.22 -0.25 -0.04 1.64 1.36 1x4fA9 LEU 44 HD13 -0.52 -0.03 -0.17 -0.04 0.93 0.17 1x4fA9 LEU 44 HD23 -0.15 -0.00 -0.22 -0.04 0.89 0.48 1x4fA9 LYS 45 H -0.14 0.43 -0.28 -0.55 8.42 7.88 1x4fA9 LYS 45 HA -0.03 0.02 0.41 -0.75 4.32 3.96 1x4fA9 LYS 45 HB2 -0.03 0.22 0.15 -0.04 1.87 2.17 1x4fA9 LYS 45 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 1x4fA9 LYS 45 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 1x4fA9 LYS 45 HG3 -0.00 -0.04 -0.08 -0.04 1.46 1.30 1x4fA9 LYS 45 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 1x4fA9 LYS 45 HD3 0.05 0.02 0.00 -0.04 1.68 1.71 1x4fA9 LYS 45 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1x4fA9 LYS 45 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.85 1x4fA9 LEU 46 H -0.21 0.24 -0.49 -0.55 8.37 7.37 1x4fA9 LEU 46 HA -0.01 0.13 0.48 -0.75 4.35 4.20 1x4fA9 LEU 46 HB2 -0.24 0.02 -0.02 -0.04 1.64 1.35 1x4fA9 LEU 46 HB3 -0.15 0.01 0.00 -0.04 1.64 1.46 1x4fA9 LEU 46 HG -0.31 0.16 -0.08 -0.04 1.64 1.36 1x4fA9 LEU 46 HD13 -0.34 -0.02 -0.10 -0.04 0.93 0.44 1x4fA9 LEU 46 HD23 -0.73 -0.05 0.02 -0.04 0.89 0.08 1x4fA9 ALA 47 H -0.08 0.32 -0.68 -0.55 8.40 7.41 1x4fA9 ALA 47 HA -0.16 0.17 0.74 -0.75 4.34 4.34 1x4fA9 ALA 47 HB3 -0.12 -0.01 -0.04 -0.04 1.41 1.20 1x4fA9 GLU 48 H 0.04 0.17 -0.14 -0.55 8.60 8.12 1x4fA9 GLU 48 HA 0.01 0.08 0.54 -0.75 4.29 4.16 1x4fA9 GLU 48 HB2 0.00 0.08 0.23 -0.04 2.09 2.37 1x4fA9 GLU 48 HB3 0.00 -0.00 0.01 -0.04 1.99 1.96 1x4fA9 GLU 48 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.25 1x4fA9 GLU 48 HG3 -0.03 -0.06 -0.11 -0.04 2.34 2.11 1x4fA9 PRO 49 HA -0.05 0.07 0.32 -0.51 4.44 4.27 1x4fA9 PRO 49 HB2 -0.22 0.04 0.02 -0.04 2.28 2.08 1x4fA9 PRO 49 HB3 -0.07 -0.00 0.07 -0.04 2.02 1.97 1x4fA9 PRO 49 HG2 -0.10 0.07 -0.15 -0.04 2.03 1.81 1x4fA9 PRO 49 HG3 -0.04 0.05 0.03 -0.04 2.03 2.03 1x4fA9 PRO 49 HD2 0.13 0.01 -0.03 -0.04 3.68 3.75 1x4fA9 PRO 49 HD3 0.02 0.11 0.17 -0.04 3.65 3.90 1x4fA9 TYR 50 H 0.19 0.05 -1.34 -0.55 8.29 6.64 1x4fA9 TYR 50 HA -0.03 0.17 0.66 -0.75 4.56 4.60 1x4fA9 TYR 50 HB2 -0.05 0.08 -0.10 -0.04 3.06 2.95 1x4fA9 TYR 50 HB3 -0.03 -0.12 -0.17 -0.04 2.98 2.63 1x4fA9 TYR 50 HD2 -0.06 -0.14 -0.36 -0.04 7.15 6.55 1x4fA9 TYR 50 HE2 -0.12 0.09 -0.18 -0.04 6.85 6.60 1x4fA9 GLY 51 H 0.09 0.49 -0.03 -0.55 8.43 8.44 1x4fA9 GLY 51 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 1x4fA9 GLY 51 HA3 0.05 -0.15 0.40 -0.51 4.01 3.79 1x4fA9 LYS 52 H 0.02 0.08 0.17 -0.55 8.42 8.13 1x4fA9 LYS 52 HA 0.01 0.10 0.52 -0.75 4.32 4.21 1x4fA9 LYS 52 HB2 0.02 -0.07 0.21 -0.04 1.87 1.98 1x4fA9 LYS 52 HB3 0.02 0.08 -0.05 -0.04 1.79 1.80 1x4fA9 LYS 52 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1x4fA9 LYS 52 HG3 0.01 0.05 0.03 -0.04 1.46 1.50 1x4fA9 LYS 52 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1x4fA9 LYS 52 HD3 0.01 -0.11 0.11 -0.04 1.68 1.65 1x4fA9 LYS 52 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1x4fA9 LYS 52 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1x4fA9 ILE 53 H 0.01 0.17 0.19 -0.55 8.25 8.08 1x4fA9 ILE 53 HA 0.03 0.08 0.42 -0.75 4.18 3.95 1x4fA9 ILE 53 HB -0.00 -0.02 0.15 -0.04 1.89 1.98 1x4fA9 ILE 53 HG12 -0.01 -0.05 -0.10 -0.04 1.49 1.29 1x4fA9 ILE 53 HG13 0.00 0.17 -0.04 -0.04 1.21 1.29 1x4fA9 ILE 53 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.71 1x4fA9 ILE 53 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 1x4fA9 LYS 54 H 0.04 0.42 0.28 -0.55 8.42 8.60 1x4fA9 LYS 54 HA 0.04 0.03 0.45 -0.75 4.32 4.09 1x4fA9 LYS 54 HB2 0.03 0.17 0.10 -0.04 1.87 2.13 1x4fA9 LYS 54 HB3 0.03 -0.03 0.01 -0.04 1.79 1.76 1x4fA9 LYS 54 HG2 0.02 0.02 0.08 -0.04 1.46 1.54 1x4fA9 LYS 54 HG3 0.03 -0.03 0.10 -0.04 1.46 1.52 1x4fA9 LYS 54 HD2 0.03 0.14 0.00 -0.04 1.69 1.81 1x4fA9 LYS 54 HD3 0.02 -0.02 0.08 -0.04 1.68 1.72 1x4fA9 LYS 54 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1x4fA9 LYS 54 HE3 0.02 -0.00 -0.32 -0.04 2.99 2.65 1x4fA9 ASN 55 H 0.07 0.27 -0.04 -0.55 8.53 8.28 1x4fA9 ASN 55 HA 0.11 0.09 0.49 -0.75 4.76 4.70 1x4fA9 ASN 55 HB2 0.03 -0.01 -0.28 -0.04 2.88 2.59 1x4fA9 ASN 55 HB3 0.03 -0.10 -0.03 -0.04 2.79 2.65 1x4fA9 ASN 55 HD21 -0.04 -0.05 0.09 -0.04 7.03 6.98 1x4fA9 ASN 55 HD22 -0.03 0.02 0.13 -0.04 7.74 7.81 1x4fA9 TYR 56 H 0.05 0.27 0.21 -0.55 8.29 8.28 1x4fA9 TYR 56 HA 0.03 0.25 1.01 -0.75 4.56 5.10 1x4fA9 TYR 56 HB2 0.01 0.00 -0.02 -0.04 3.06 3.02 1x4fA9 TYR 56 HB3 0.01 0.01 -0.23 -0.04 2.98 2.73 1x4fA9 TYR 56 HD2 0.02 0.01 -0.17 -0.04 7.15 6.97 1x4fA9 TYR 56 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 1x4fA9 ILE 57 H 0.14 0.43 0.19 -0.55 8.25 8.46 1x4fA9 ILE 57 HA -0.19 0.16 0.92 -0.75 4.18 4.32 1x4fA9 ILE 57 HB 0.18 -0.04 0.20 -0.04 1.89 2.19 1x4fA9 ILE 57 HG12 -0.08 0.12 -0.46 -0.04 1.49 1.03 1x4fA9 ILE 57 HG13 -0.04 -0.05 -0.09 -0.04 1.21 0.98 1x4fA9 ILE 57 HG23 0.12 -0.01 -0.16 -0.04 0.93 0.84 1x4fA9 ILE 57 HD13 -0.07 0.00 0.01 -0.04 0.88 0.78 1x4fA9 LEU 58 H -0.04 0.22 0.07 -0.55 8.37 8.07 1x4fA9 LEU 58 HA 0.12 0.21 0.93 -0.75 4.35 4.86 1x4fA9 LEU 58 HB2 0.23 -0.04 0.08 -0.04 1.64 1.86 1x4fA9 LEU 58 HB3 0.12 0.02 0.12 -0.04 1.64 1.86 1x4fA9 LEU 58 HG 0.22 -0.07 -0.06 -0.04 1.64 1.69 1x4fA9 LEU 58 HD13 0.19 0.04 -0.16 -0.04 0.93 0.97 1x4fA9 LEU 58 HD23 0.26 0.01 -0.15 -0.04 0.89 0.98 1x4fA9 MET 59 H 0.08 0.56 0.30 -0.55 8.47 8.86 1x4fA9 MET 59 HA 0.05 0.08 0.86 -0.75 4.52 4.76 1x4fA9 MET 59 HB2 0.10 0.21 0.06 -0.04 2.15 2.48 1x4fA9 MET 59 HB3 0.08 -0.15 0.01 -0.04 2.03 1.93 1x4fA9 MET 59 HG2 0.07 0.02 -0.02 -0.04 2.63 2.65 1x4fA9 MET 59 HG3 0.11 -0.06 -0.20 -0.04 2.56 2.37 1x4fA9 MET 59 HE3 0.10 -0.01 -0.09 -0.04 2.10 2.06 1x4fA9 ARG 60 H 0.03 0.23 0.18 -0.55 8.46 8.35 1x4fA9 ARG 60 HA 0.03 0.16 0.54 -0.75 4.34 4.32 1x4fA9 ARG 60 HB2 0.01 -0.00 0.13 -0.04 1.90 2.00 1x4fA9 ARG 60 HB3 0.00 0.06 -0.00 -0.04 1.80 1.82 1x4fA9 ARG 60 HG2 0.00 0.03 0.01 -0.04 1.67 1.67 1x4fA9 ARG 60 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1x4fA9 ARG 60 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 1x4fA9 ARG 60 HD3 -0.02 0.04 0.05 -0.04 3.22 3.25 1x4fA9 MET 61 H 0.03 -0.01 -0.17 -0.55 8.47 7.77 1x4fA9 MET 61 HA 0.01 0.09 0.35 -0.75 4.52 4.22 1x4fA9 MET 61 HB2 0.04 -0.07 0.09 -0.04 2.15 2.16 1x4fA9 MET 61 HB3 0.03 0.08 0.02 -0.04 2.03 2.13 1x4fA9 MET 61 HG2 0.02 0.06 0.04 -0.04 2.63 2.70 1x4fA9 MET 61 HG3 0.02 -0.04 0.06 -0.04 2.56 2.57 1x4fA9 MET 61 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1x4fA9 LYS 62 H 0.04 0.05 -0.15 -0.55 8.42 7.81 1x4fA9 LYS 62 HA 0.01 0.28 0.85 -0.75 4.32 4.71 1x4fA9 LYS 62 HB2 0.05 -0.05 0.06 -0.04 1.87 1.88 1x4fA9 LYS 62 HB3 0.03 0.04 0.16 -0.04 1.79 1.98 1x4fA9 LYS 62 HG2 0.02 0.07 -0.02 -0.04 1.46 1.49 1x4fA9 LYS 62 HG3 0.03 -0.08 -0.22 -0.04 1.46 1.15 1x4fA9 LYS 62 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 1x4fA9 LYS 62 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 1x4fA9 LYS 62 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1x4fA9 LYS 62 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1x4fA9 SER 63 H 0.02 0.32 -0.60 -0.55 8.46 7.65 1x4fA9 SER 63 HA 0.07 0.06 0.32 -0.75 4.49 4.18 1x4fA9 SER 63 HB2 0.04 0.00 -0.15 -0.04 3.95 3.80 1x4fA9 SER 63 HB3 0.08 0.04 0.25 -0.04 3.93 4.27 1x4fA9 GLN 64 H 0.04 0.35 -0.03 -0.55 8.47 8.29 1x4fA9 GLN 64 HA -0.05 0.36 1.08 -0.75 4.36 4.99 1x4fA9 GLN 64 HB2 0.05 -0.17 -0.06 -0.04 2.15 1.94 1x4fA9 GLN 64 HB3 -0.08 -0.04 0.01 -0.04 2.02 1.87 1x4fA9 GLN 64 HG2 0.00 0.06 0.12 -0.04 2.40 2.54 1x4fA9 GLN 64 HG3 0.04 0.26 -0.21 -0.04 2.39 2.44 1x4fA9 GLN 64 HE21 0.10 -0.10 -0.06 -0.04 6.97 6.87 1x4fA9 GLN 64 HE22 0.14 -0.00 -0.04 -0.04 7.69 7.75 1x4fA9 ALA 65 H -0.25 0.54 0.37 -0.55 8.40 8.52 1x4fA9 ALA 65 HA -0.01 0.06 0.78 -0.75 4.34 4.42 1x4fA9 ALA 65 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 1x4fA9 PHE 66 H 0.15 0.43 0.33 -0.55 8.34 8.70 1x4fA9 PHE 66 HA -0.04 0.44 1.08 -0.75 4.62 5.35 1x4fA9 PHE 66 HB2 -0.12 -0.06 0.07 -0.04 3.15 3.00 1x4fA9 PHE 66 HB3 -0.17 -0.04 -0.14 -0.04 3.06 2.66 1x4fA9 PHE 66 HD2 -0.24 -0.04 -0.17 -0.04 7.28 6.79 1x4fA9 PHE 66 HE2 -0.53 0.01 -0.12 -0.04 7.38 6.71 1x4fA9 PHE 66 HZ -0.41 0.05 -0.09 -0.04 7.32 6.83 1x4fA9 ILE 67 H 0.03 0.73 0.25 -0.55 8.25 8.71 1x4fA9 ILE 67 HA 0.10 0.18 1.11 -0.75 4.18 4.81 1x4fA9 ILE 67 HB -0.03 -0.00 0.15 -0.04 1.89 1.96 1x4fA9 ILE 67 HG12 0.06 -0.04 -0.15 -0.04 1.49 1.32 1x4fA9 ILE 67 HG13 0.00 -0.05 -0.29 -0.04 1.21 0.83 1x4fA9 ILE 67 HG23 0.00 0.03 -0.16 -0.04 0.93 0.76 1x4fA9 ILE 67 HD13 -0.11 -0.00 -0.14 -0.04 0.88 0.59 1x4fA9 GLU 68 H 0.07 0.64 0.25 -0.55 8.60 9.01 1x4fA9 GLU 68 HA 0.03 0.03 0.81 -0.75 4.29 4.41 1x4fA9 GLU 68 HB2 0.03 -0.13 0.08 -0.04 2.09 2.03 1x4fA9 GLU 68 HB3 0.04 -0.01 0.24 -0.04 1.99 2.22 1x4fA9 GLU 68 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 1x4fA9 GLU 68 HG3 0.03 0.27 0.13 -0.04 2.34 2.73 1x4fA9 MET 69 H 0.02 0.07 0.13 -0.55 8.47 8.15 1x4fA9 MET 69 HA 0.02 0.12 0.27 -0.75 4.52 4.18 1x4fA9 MET 69 HB2 0.02 0.13 0.11 -0.04 2.15 2.37 1x4fA9 MET 69 HB3 0.03 -0.15 0.10 -0.04 2.03 1.97 1x4fA9 MET 69 HG2 -0.01 0.01 0.07 -0.04 2.63 2.66 1x4fA9 MET 69 HG3 0.00 -0.04 -0.09 -0.04 2.56 2.39 1x4fA9 MET 69 HE3 0.04 0.02 -0.10 -0.04 2.10 2.02 1x4fA9 GLU 70 H 0.03 0.03 0.13 -0.55 8.60 8.24 1x4fA9 GLU 70 HA 0.02 0.16 0.61 -0.75 4.29 4.33 1x4fA9 GLU 70 HB2 0.02 0.21 0.31 -0.04 2.09 2.59 1x4fA9 GLU 70 HB3 0.02 -0.16 0.20 -0.04 1.99 2.01 1x4fA9 GLU 70 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 1x4fA9 GLU 70 HG3 0.02 0.05 0.11 -0.04 2.34 2.48 1x4fA9 THR 71 H 0.03 -0.02 -0.03 -0.55 8.28 7.71 1x4fA9 THR 71 HA 0.02 0.32 0.72 -0.75 4.39 4.70 1x4fA9 THR 71 HB 0.02 0.06 0.19 -0.04 4.32 4.54 1x4fA9 THR 71 HG23 0.02 0.06 -0.20 -0.04 1.22 1.06 1x4fA9 ARG 72 H 0.02 0.22 0.14 -0.55 8.46 8.29 1x4fA9 ARG 72 HA 0.02 0.12 0.54 -0.75 4.34 4.27 1x4fA9 ARG 72 HB2 0.02 0.07 0.04 -0.04 1.90 1.98 1x4fA9 ARG 72 HB3 0.02 0.03 0.04 -0.04 1.80 1.85 1x4fA9 ARG 72 HG2 0.01 0.03 -0.10 -0.04 1.67 1.57 1x4fA9 ARG 72 HG3 0.02 -0.04 0.02 -0.04 1.67 1.62 1x4fA9 ARG 72 HD2 0.01 0.03 -0.06 -0.04 3.22 3.15 1x4fA9 ARG 72 HD3 0.02 -0.00 -0.09 -0.04 3.22 3.11 1x4fA9 GLU 73 H 0.02 0.06 0.00 -0.55 8.60 8.14 1x4fA9 GLU 73 HA 0.03 0.12 0.36 -0.75 4.29 4.04 1x4fA9 GLU 73 HB2 0.02 -0.07 0.09 -0.04 2.09 2.10 1x4fA9 GLU 73 HB3 0.02 0.11 0.00 -0.04 1.99 2.09 1x4fA9 GLU 73 HG2 0.02 0.08 0.04 -0.04 2.34 2.43 1x4fA9 GLU 73 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 1x4fA9 ASP 74 H 0.04 -0.02 -0.30 -0.55 8.40 7.56 1x4fA9 ASP 74 HA 0.10 0.21 0.38 -0.75 4.63 4.57 1x4fA9 ASP 74 HB2 0.05 -0.22 0.05 -0.04 2.71 2.55 1x4fA9 ASP 74 HB3 0.10 0.06 -0.43 -0.04 2.70 2.40 1x4fA9 ALA 75 H 0.03 0.19 -0.10 -0.55 8.40 7.97 1x4fA9 ALA 75 HA -0.03 0.05 0.30 -0.75 4.34 3.90 1x4fA9 ALA 75 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1x4fA9 MET 76 H 0.03 0.48 -0.41 -0.55 8.47 8.02 1x4fA9 MET 76 HA 0.01 -0.05 0.41 -0.75 4.52 4.14 1x4fA9 MET 76 HB2 0.03 0.18 0.15 -0.04 2.15 2.47 1x4fA9 MET 76 HB3 0.02 -0.04 0.03 -0.04 2.03 2.00 1x4fA9 MET 76 HG2 0.01 -0.06 0.08 -0.04 2.63 2.63 1x4fA9 MET 76 HG3 0.02 -0.06 -0.07 -0.04 2.56 2.40 1x4fA9 MET 76 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1x4fA9 ALA 77 H 0.08 0.58 -0.01 -0.55 8.40 8.50 1x4fA9 ALA 77 HA 0.12 -0.05 0.41 -0.75 4.34 4.06 1x4fA9 ALA 77 HB3 0.19 0.02 0.15 -0.04 1.41 1.73 1x4fA9 MET 78 H 0.02 0.40 -0.60 -0.55 8.47 7.75 1x4fA9 MET 78 HA -0.39 0.10 0.52 -0.75 4.52 4.00 1x4fA9 MET 78 HB2 -0.26 -0.00 0.10 -0.04 2.15 1.95 1x4fA9 MET 78 HB3 -0.22 -0.05 0.03 -0.04 2.03 1.75 1x4fA9 MET 78 HG2 -1.52 0.05 0.02 -0.04 2.63 1.14 1x4fA9 MET 78 HG3 -0.46 -0.11 -0.07 -0.04 2.56 1.88 1x4fA9 MET 78 HE3 -0.28 -0.04 -0.22 -0.04 2.10 1.52 1x4fA9 VAL 79 H -0.05 0.38 0.12 -0.55 8.24 8.14 1x4fA9 VAL 79 HA -0.05 0.30 0.51 -0.75 4.13 4.13 1x4fA9 VAL 79 HB -0.03 0.02 0.21 -0.04 2.12 2.28 1x4fA9 VAL 79 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1x4fA9 VAL 79 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 1x4fA9 ASP 80 H 0.03 0.62 -0.15 -0.55 8.40 8.35 1x4fA9 ASP 80 HA 0.01 0.03 0.52 -0.75 4.63 4.43 1x4fA9 ASP 80 HB2 0.05 0.28 0.12 -0.04 2.71 3.12 1x4fA9 ASP 80 HB3 0.05 0.01 -0.04 -0.04 2.70 2.68 1x4fA9 HIS 81 H 0.17 0.41 -0.26 -0.55 8.41 8.17 1x4fA9 HIS 81 HA 0.04 -0.06 0.42 -0.75 4.63 4.28 1x4fA9 HIS 81 HB2 0.20 0.18 0.26 -0.04 3.26 3.85 1x4fA9 HIS 81 HB3 0.11 0.13 0.17 -0.04 3.20 3.56 1x4fA9 HIS 81 HD2 0.06 0.02 -0.21 -0.04 6.97 6.79 1x4fA9 HIS 81 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.70 1x4fA9 CYS 82 H 0.05 0.23 -0.62 -0.55 8.50 7.61 1x4fA9 CYS 82 HA -0.01 0.18 0.74 -0.75 4.58 4.73 1x4fA9 CYS 82 HB2 -0.03 -0.03 0.15 -0.04 2.97 3.02 1x4fA9 CYS 82 HB3 -0.05 0.16 0.19 -0.04 2.97 3.23 1x4fA9 LEU 83 H -0.02 0.22 -0.11 -0.55 8.37 7.91 1x4fA9 LEU 83 HA -0.04 0.03 0.49 -0.75 4.35 4.07 1x4fA9 LEU 83 HB2 -0.02 0.08 0.30 -0.04 1.64 1.96 1x4fA9 LEU 83 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.55 1x4fA9 LEU 83 HG -0.02 0.34 0.17 -0.04 1.64 2.08 1x4fA9 LEU 83 HD13 -0.01 -0.04 0.00 -0.04 0.93 0.84 1x4fA9 LEU 83 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.84 1x4fA9 LYS 84 H -0.05 0.37 0.03 -0.55 8.42 8.21 1x4fA9 LYS 84 HA -0.04 0.04 0.52 -0.75 4.32 4.09 1x4fA9 LYS 84 HB2 -0.09 0.03 0.11 -0.04 1.87 1.88 1x4fA9 LYS 84 HB3 -0.06 -0.04 -0.00 -0.04 1.79 1.65 1x4fA9 LYS 84 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 1x4fA9 LYS 84 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.38 1x4fA9 LYS 84 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1x4fA9 LYS 84 HD3 -0.03 0.26 0.11 -0.04 1.68 1.98 1x4fA9 LYS 84 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.83 1x4fA9 LYS 84 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1x4fA9 LYS 85 H -0.14 0.24 -0.17 -0.55 8.42 7.80 1x4fA9 LYS 85 HA -0.05 0.12 0.88 -0.75 4.32 4.51 1x4fA9 LYS 85 HB2 -0.37 0.23 0.07 -0.04 1.87 1.76 1x4fA9 LYS 85 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.64 1x4fA9 LYS 85 HG2 -0.10 -0.04 -0.02 -0.04 1.46 1.25 1x4fA9 LYS 85 HG3 -0.10 0.04 -0.28 -0.04 1.46 1.08 1x4fA9 LYS 85 HD2 -0.31 -0.00 0.01 -0.04 1.69 1.35 1x4fA9 LYS 85 HD3 -0.54 -0.00 0.01 -0.04 1.68 1.11 1x4fA9 LYS 85 HE2 -0.08 -0.00 -0.05 -0.04 2.99 2.82 1x4fA9 LYS 85 HE3 -0.09 -0.03 -0.06 -0.04 2.99 2.76 1x4fA9 ALA 86 H 0.01 0.07 0.10 -0.55 8.40 8.03 1x4fA9 ALA 86 HA -0.14 0.24 0.76 -0.75 4.34 4.46 1x4fA9 ALA 86 HB3 -0.08 -0.02 0.06 -0.04 1.41 1.34 1x4fA9 LEU 87 H -0.14 0.27 0.20 -0.55 8.37 8.15 1x4fA9 LEU 87 HA 0.08 0.01 0.51 -0.75 4.35 4.19 1x4fA9 LEU 87 HB2 -0.00 0.06 0.10 -0.04 1.64 1.76 1x4fA9 LEU 87 HB3 -0.09 0.08 0.07 -0.04 1.64 1.65 1x4fA9 LEU 87 HG 0.10 -0.02 -0.01 -0.04 1.64 1.66 1x4fA9 LEU 87 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.81 1x4fA9 LEU 87 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.62 1x4fA9 TRP 88 H 0.23 0.17 0.19 -0.55 7.97 8.02 1x4fA9 TRP 88 HA 0.05 0.27 0.87 -0.75 4.62 5.05 1x4fA9 TRP 88 HB2 0.04 0.02 0.11 -0.04 3.23 3.35 1x4fA9 TRP 88 HB3 0.02 -0.17 -0.11 -0.04 3.23 2.93 1x4fA9 TRP 88 HD1 0.02 0.10 -0.04 -0.04 7.22 7.26 1x4fA9 TRP 88 HE1 0.01 -0.00 -0.07 -0.04 10.20 10.09 1x4fA9 TRP 88 HE3 0.00 -0.16 -0.70 -0.04 7.59 6.68 1x4fA9 TRP 88 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.36 1x4fA9 TRP 88 HZ3 -0.00 0.06 -0.14 -0.04 7.13 7.00 1x4fA9 TRP 88 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 1x4fA9 PHE 89 H 0.31 0.82 0.27 -0.55 8.34 9.20 1x4fA9 PHE 89 HA 0.04 0.16 1.00 -0.75 4.62 5.07 1x4fA9 PHE 89 HB2 -0.04 0.06 -0.07 -0.04 3.15 3.05 1x4fA9 PHE 89 HB3 -0.04 0.08 0.19 -0.04 3.06 3.25 1x4fA9 PHE 89 HD2 -0.10 0.02 0.02 -0.04 7.28 7.17 1x4fA9 PHE 89 HE2 -0.36 -0.03 -0.11 -0.04 7.38 6.83 1x4fA9 PHE 89 HZ -0.59 -0.16 -0.43 -0.04 7.32 6.09 1x4fA9 GLN 90 H -0.03 0.25 0.09 -0.55 8.47 8.23 1x4fA9 GLN 90 HA -0.18 0.05 0.31 -0.75 4.36 3.79 1x4fA9 GLN 90 HB2 -0.93 0.16 -0.38 -0.04 2.15 0.96 1x4fA9 GLN 90 HB3 -0.31 0.00 0.24 -0.04 2.02 1.91 1x4fA9 GLN 90 HG2 -0.47 0.00 0.01 -0.04 2.40 1.90 1x4fA9 GLN 90 HG3 -0.82 -0.05 -0.08 -0.04 2.39 1.40 1x4fA9 GLN 90 HE21 -0.10 -0.06 -0.02 -0.04 6.97 6.75 1x4fA9 GLN 90 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 1x4fA9 GLY 91 H 0.08 0.02 -0.42 -0.55 8.43 7.57 1x4fA9 GLY 91 HA2 -0.10 0.01 0.19 -0.51 4.01 3.60 1x4fA9 GLY 91 HA3 -0.06 0.16 0.59 -0.51 4.01 4.19 1x4fA9 ARG 92 H 0.29 0.07 -0.37 -0.55 8.46 7.90 1x4fA9 ARG 92 HA 0.45 0.18 0.91 -0.75 4.34 5.13 1x4fA9 ARG 92 HB2 0.08 0.16 0.11 -0.04 1.90 2.21 1x4fA9 ARG 92 HB3 0.10 0.16 -0.07 -0.04 1.80 1.95 1x4fA9 ARG 92 HG2 0.12 0.12 -0.27 -0.04 1.67 1.60 1x4fA9 ARG 92 HG3 0.03 -0.07 -0.15 -0.04 1.67 1.44 1x4fA9 ARG 92 HD2 0.09 0.13 -0.23 -0.04 3.22 3.17 1x4fA9 ARG 92 HD3 0.10 0.00 -0.06 -0.04 3.22 3.22 1x4fA9 CYS 93 H -0.02 0.17 0.06 -0.55 8.50 8.16 1x4fA9 CYS 93 HA -1.06 0.25 0.57 -0.75 4.58 3.59 1x4fA9 CYS 93 HB2 -0.69 0.07 0.12 -0.04 2.97 2.42 1x4fA9 CYS 93 HB3 -1.75 -0.05 0.08 -0.04 2.97 1.21 1x4fA9 VAL 94 H -0.10 0.39 0.26 -0.55 8.24 8.23 1x4fA9 VAL 94 HA -0.07 0.20 0.41 -0.75 4.13 3.91 1x4fA9 VAL 94 HB 0.08 -0.01 -0.01 -0.04 2.12 2.15 1x4fA9 VAL 94 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 1x4fA9 VAL 94 HG23 -0.09 -0.00 -0.31 -0.04 0.95 0.51 1x4fA9 LYS 95 H -0.12 0.69 0.35 -0.55 8.42 8.78 1x4fA9 LYS 95 HA -0.14 0.15 0.84 -0.75 4.32 4.42 1x4fA9 LYS 95 HB2 -0.13 0.07 0.16 -0.04 1.87 1.92 1x4fA9 LYS 95 HB3 -0.17 -0.10 0.05 -0.04 1.79 1.54 1x4fA9 LYS 95 HG2 -0.11 -0.03 -0.02 -0.04 1.46 1.26 1x4fA9 LYS 95 HG3 -0.13 0.09 0.02 -0.04 1.46 1.40 1x4fA9 LYS 95 HD2 -0.10 0.04 -0.00 -0.04 1.69 1.59 1x4fA9 LYS 95 HD3 -0.10 -0.06 -0.01 -0.04 1.68 1.47 1x4fA9 LYS 95 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1x4fA9 LYS 95 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1x4fA9 VAL 96 H -0.12 0.25 0.14 -0.55 8.24 7.96 1x4fA9 VAL 96 HA -0.15 0.31 1.00 -0.75 4.13 4.54 1x4fA9 VAL 96 HB -0.16 0.00 -0.15 -0.04 2.12 1.77 1x4fA9 VAL 96 HG13 -0.11 0.05 0.04 -0.04 0.97 0.91 1x4fA9 VAL 96 HG23 -0.14 -0.03 -0.32 -0.04 0.95 0.42 1x4fA9 ASP 97 H -0.11 0.72 0.27 -0.55 8.40 8.74 1x4fA9 ASP 97 HA -0.04 0.15 0.98 -0.75 4.63 4.96 1x4fA9 ASP 97 HB2 -0.07 0.02 0.02 -0.04 2.71 2.63 1x4fA9 ASP 97 HB3 0.00 0.07 -0.04 -0.04 2.70 2.69 1x4fA9 LEU 98 H 0.00 0.18 0.16 -0.55 8.37 8.16 1x4fA9 LEU 98 HA 0.04 0.07 0.66 -0.75 4.35 4.36 1x4fA9 LEU 98 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 1x4fA9 LEU 98 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 1x4fA9 LEU 98 HG 0.02 -0.05 -0.07 -0.04 1.64 1.50 1x4fA9 LEU 98 HD13 -0.00 -0.00 -0.19 -0.04 0.93 0.69 1x4fA9 LEU 98 HD23 0.02 -0.01 0.00 -0.04 0.89 0.85 1x4fA9 SER 99 H 0.09 0.46 0.36 -0.55 8.46 8.82 1x4fA9 SER 99 HA 0.13 0.18 0.47 -0.75 4.49 4.52 1x4fA9 SER 99 HB2 0.22 0.06 0.01 -0.04 3.95 4.20 1x4fA9 SER 99 HB3 0.12 0.10 0.13 -0.04 3.93 4.23 1x4fA9 GLU 100 H 0.08 -0.04 0.05 -0.55 8.60 8.14 1x4fA9 GLU 100 HA 0.05 0.06 0.33 -0.75 4.29 3.98 1x4fA9 GLU 100 HB2 0.01 -0.06 -0.19 -0.04 2.09 1.81 1x4fA9 GLU 100 HB3 0.02 0.30 0.11 -0.04 1.99 2.37 1x4fA9 GLU 100 HG2 -0.03 0.04 0.10 -0.04 2.34 2.41 1x4fA9 GLU 100 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.29 1x4fA9 LYS 101 H 0.11 -0.22 -0.03 -0.55 8.42 7.72 1x4fA9 LYS 101 HA 0.03 0.15 0.34 -0.75 4.32 4.09 1x4fA9 LYS 101 HB2 -0.06 0.01 -0.10 -0.04 1.87 1.68 1x4fA9 LYS 101 HB3 0.02 0.27 0.06 -0.04 1.79 2.10 1x4fA9 LYS 101 HG2 0.10 0.37 -0.71 -0.04 1.46 1.19 1x4fA9 LYS 101 HG3 0.24 -0.37 -0.24 -0.04 1.46 1.04 1x4fA9 LYS 101 HD2 -0.12 -0.06 -0.14 -0.04 1.69 1.33 1x4fA9 LYS 101 HD3 0.00 0.10 -0.11 -0.04 1.68 1.64 1x4fA9 LYS 101 HE2 0.22 -0.08 -0.09 -0.04 2.99 2.99 1x4fA9 LYS 101 HE3 0.26 -0.04 -0.08 -0.04 2.99 3.10 1x4fA9 TYR 102 H 0.27 0.02 0.01 -0.55 8.29 8.03 1x4fA9 TYR 102 HA -0.07 0.17 0.38 -0.75 4.56 4.29 1x4fA9 TYR 102 HB2 -0.07 -0.13 -0.03 -0.04 3.06 2.78 1x4fA9 TYR 102 HB3 -0.12 0.11 -0.14 -0.04 2.98 2.79 1x4fA9 TYR 102 HD2 -0.17 -0.04 -0.05 -0.04 7.15 6.85 1x4fA9 TYR 102 HE2 -0.24 0.03 -0.07 -0.04 6.85 6.54 1x4fA9 LYS 103 H 0.11 -0.15 -0.33 -0.55 8.42 7.49 1x4fA9 LYS 103 HA 0.05 -0.14 0.25 -0.75 4.32 3.73 1x4fA9 LYS 103 HB2 0.02 0.08 -0.47 -0.04 1.87 1.47 1x4fA9 LYS 103 HB3 0.02 0.19 0.24 -0.04 1.79 2.20 1x4fA9 LYS 103 HG2 0.02 0.05 -0.12 -0.04 1.46 1.36 1x4fA9 LYS 103 HG3 0.03 -0.02 -0.14 -0.04 1.46 1.28 1x4fA9 LYS 103 HD2 0.04 0.00 -0.24 -0.04 1.69 1.45 1x4fA9 LYS 103 HD3 0.05 -0.16 -0.14 -0.04 1.68 1.39 1x4fA9 LYS 103 HE2 0.03 0.07 -0.15 -0.04 2.99 2.90 1x4fA9 LYS 103 HE3 0.02 0.03 -0.10 -0.04 2.99 2.89 1x4fA9 LYS 104 H 0.06 0.77 -0.55 -0.55 8.42 8.14 1x4fA9 LYS 104 HA 0.03 0.06 0.32 -0.75 4.32 3.97 1x4fA9 LYS 104 HB2 0.01 -0.00 -0.03 -0.04 1.87 1.81 1x4fA9 LYS 104 HB3 0.02 0.15 -0.18 -0.04 1.79 1.74 1x4fA9 LYS 104 HG2 0.01 0.01 -0.24 -0.04 1.46 1.21 1x4fA9 LYS 104 HG3 0.01 0.05 -0.24 -0.04 1.46 1.23 1x4fA9 LYS 104 HD2 0.02 0.01 -0.39 -0.04 1.69 1.29 1x4fA9 LYS 104 HD3 0.01 0.04 -0.14 -0.04 1.68 1.56 1x4fA9 LYS 104 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 1x4fA9 LYS 104 HE3 0.00 0.03 -0.13 -0.04 2.99 2.86 1x4fA9 LEU 105 H 0.00 0.20 0.00 -0.55 8.37 8.03 1x4fA9 LEU 105 HA -0.03 0.06 0.71 -0.75 4.35 4.34 1x4fA9 LEU 105 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 1x4fA9 LEU 105 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.51 1x4fA9 LEU 105 HG -0.01 -0.02 -0.12 -0.04 1.64 1.45 1x4fA9 LEU 105 HD13 0.02 0.00 -0.27 -0.04 0.93 0.64 1x4fA9 LEU 105 HD23 -0.13 -0.00 -0.24 -0.04 0.89 0.47 1x4fA9 VAL 106 H -0.01 0.15 0.10 -0.55 8.24 7.93 1x4fA9 VAL 106 HA -0.02 0.01 0.32 -0.75 4.13 3.69 1x4fA9 VAL 106 HB -0.01 0.17 -0.23 -0.04 2.12 2.01 1x4fA9 VAL 106 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 1x4fA9 VAL 106 HG23 -0.01 -0.02 -0.00 -0.04 0.95 0.88 1x4fA9 SER 107 H -0.02 -0.07 0.11 -0.55 8.46 7.93 1x4fA9 SER 107 HA -0.03 -0.03 0.34 -0.75 4.49 4.02 1x4fA9 SER 107 HB2 -0.02 0.28 -0.15 -0.04 3.95 4.02 1x4fA9 SER 107 HB3 -0.02 0.11 0.08 -0.04 3.93 4.06 1x4fA9 GLY 108 H -0.04 0.08 0.13 -0.55 8.43 8.05 1x4fA9 GLY 108 HA2 -0.05 0.20 0.78 -0.51 4.01 4.43 1x4fA9 GLY 108 HA3 -0.06 -0.02 0.32 -0.51 4.01 3.73 1x4fA9 PRO 109 HA -0.02 0.02 0.38 -0.51 4.44 4.31 1x4fA9 PRO 109 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.20 1x4fA9 PRO 109 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1x4fA9 PRO 109 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 1x4fA9 PRO 109 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 1x4fA9 PRO 109 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 1x4fA9 PRO 109 HD3 -0.03 0.22 0.19 -0.04 3.65 3.99 1x4fA9 SER 110 H -0.02 0.06 0.10 -0.55 8.46 8.05 1x4fA9 SER 110 HA -0.02 -0.09 0.41 -0.75 4.49 4.04 1x4fA9 SER 110 HB2 -0.02 0.22 -0.01 -0.04 3.95 4.10 1x4fA9 SER 110 HB3 -0.02 -0.07 -0.01 -0.04 3.93 3.80 1x4fA9 SER 111 H -0.02 0.05 0.10 -0.55 8.46 8.04 1x4fA9 SER 111 HA -0.02 0.16 0.42 -0.75 4.49 4.30 1x4fA9 SER 111 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 1x4fA9 SER 111 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 1x4fA9 GLY 112 H -0.01 -0.02 -0.12 -0.55 8.43 7.74 1x4fA9 GLY 112 HA2 -0.02 0.15 0.07 -0.51 4.01 3.71 1x4fA9 GLY 112 HA3 -0.01 0.15 0.27 -0.51 4.01 3.90