============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 4 1.000 41.132 195.504-206.882 -99.200 -91.000 TRP 15 1.040 35.913 175.378-212.801 -99.200 -91.000 TRP6 15 1.020 35.430 173.364-211.660 -99.200 -91.000 TYR 16 0.840 44.024 176.846-212.695 -99.200 -91.000 HIS 40 0.900 46.564 181.832-207.276 -99.200 -91.000 TYR 44 0.840 43.517 195.782-201.651 -99.200 -91.000 HIS 47 0.900 36.293 192.144-198.090 -99.200 -91.000 TYR 53 0.840 34.861 177.527-208.920 -99.200 -91.000 TYR 74 0.840 43.869 161.515-191.249 -99.200 -91.000 TYR 75 0.840 43.302 160.396-182.290 -99.200 -91.000 HIS 76 0.900 34.945 160.751-186.209 -99.200 -91.000 HIS 77 0.900 32.477 162.231-178.796 -99.200 -91.000 HIS 80 0.900 25.745 160.896-180.368 -99.200 -91.000 PHE 89 1.000 47.595 158.466-195.487 -99.200 -91.000 PHE 119 1.000 36.362 170.829-198.387 -99.200 -91.000 TYR 125 0.840 35.516 164.119-209.260 -99.200 -91.000 HIS 130 0.900 37.841 166.336-214.869 -99.200 -91.000 HIS 132 0.900 33.774 168.687-211.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df4J1 MET 1 HA 0.02 -0.04 0.14 -0.75 4.52 3.88 3df4J1 MET 1 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 3df4J1 MET 1 HB3 0.03 0.02 0.03 -0.04 2.03 2.07 3df4J1 MET 1 HG2 0.03 -0.02 0.13 -0.04 2.63 2.73 3df4J1 MET 1 HG3 0.02 -0.01 0.06 -0.04 2.56 2.59 3df4J1 MET 1 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 3df4J1 LYS 2 H 0.04 0.25 0.17 -0.55 8.42 8.32 3df4J1 LYS 2 HA 0.05 0.06 0.42 -0.75 4.32 4.10 3df4J1 LYS 2 HB2 0.05 -0.06 0.19 -0.04 1.87 2.01 3df4J1 LYS 2 HB3 0.03 0.15 0.08 -0.04 1.79 2.01 3df4J1 LYS 2 HG2 0.03 -0.06 -0.18 -0.04 1.46 1.20 3df4J1 LYS 2 HG3 0.01 0.07 -0.10 -0.04 1.46 1.40 3df4J1 LYS 2 HD2 0.01 0.01 -0.14 -0.04 1.69 1.53 3df4J1 LYS 2 HD3 0.02 0.02 -0.63 -0.04 1.68 1.05 3df4J1 LYS 2 HE2 0.00 0.01 -0.09 -0.04 2.99 2.87 3df4J1 LYS 2 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 3df4J1 THR 3 H 0.11 0.15 0.17 -0.55 8.28 8.16 3df4J1 THR 3 HA 0.15 0.17 0.96 -0.75 4.39 4.91 3df4J1 THR 3 HB 0.54 0.01 0.09 -0.04 4.32 4.92 3df4J1 THR 3 HG23 0.13 -0.01 -0.02 -0.04 1.22 1.28 3df4J1 PHE 4 H 0.35 0.03 0.14 -0.55 8.34 8.31 3df4J1 PHE 4 HA -0.14 0.06 0.28 -0.75 4.62 4.07 3df4J1 PHE 4 HB2 -0.01 -0.01 0.16 -0.04 3.15 3.24 3df4J1 PHE 4 HB3 -0.27 0.00 0.06 -0.04 3.06 2.81 3df4J1 PHE 4 HD2 -0.21 0.05 0.03 -0.04 7.28 7.10 3df4J1 PHE 4 HE2 -0.07 0.07 0.01 -0.04 7.38 7.35 3df4J1 PHE 4 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 3df4J1 THR 5 H -2.59 0.07 -0.01 -0.55 8.28 5.20 3df4J1 THR 5 HA -0.86 0.11 0.39 -0.75 4.39 3.28 3df4J1 THR 5 HB -0.31 0.17 0.28 -0.04 4.32 4.42 3df4J1 THR 5 HG23 -0.29 -0.03 -0.19 -0.04 1.22 0.67 3df4J1 ALA 6 H -0.49 0.46 0.23 -0.55 8.40 8.05 3df4J1 ALA 6 HA -0.30 -0.04 0.39 -0.75 4.34 3.64 3df4J1 ALA 6 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 3df4J1 LYS 7 H -0.07 0.15 0.13 -0.55 8.42 8.07 3df4J1 LYS 7 HA -0.07 0.25 0.77 -0.75 4.32 4.52 3df4J1 LYS 7 HB2 -0.02 -0.16 0.15 -0.04 1.87 1.80 3df4J1 LYS 7 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 3df4J1 LYS 7 HG2 -0.09 0.00 0.10 -0.04 1.46 1.43 3df4J1 LYS 7 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 3df4J1 LYS 7 HD2 -0.07 -0.06 0.00 -0.04 1.69 1.52 3df4J1 LYS 7 HD3 -0.13 0.16 -0.22 -0.04 1.68 1.44 3df4J1 LYS 7 HE2 -0.16 -0.01 -0.02 -0.04 2.99 2.76 3df4J1 LYS 7 HE3 -0.29 0.18 0.03 -0.04 2.99 2.88 3df4J1 PRO 8 HA 0.00 0.09 0.25 -0.51 4.44 4.27 3df4J1 PRO 8 HB2 0.01 -0.02 0.01 -0.04 2.28 2.23 3df4J1 PRO 8 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3df4J1 PRO 8 HG2 0.03 0.03 0.09 -0.04 2.03 2.13 3df4J1 PRO 8 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 3df4J1 PRO 8 HD2 -0.00 0.03 0.19 -0.04 3.68 3.85 3df4J1 PRO 8 HD3 -0.01 0.32 0.26 -0.04 3.65 4.19 3df4J1 GLU 9 H 0.00 -0.08 -0.67 -0.55 8.60 7.31 3df4J1 GLU 9 HA 0.02 0.19 0.74 -0.75 4.29 4.49 3df4J1 GLU 9 HB2 0.01 -0.11 0.10 -0.04 2.09 2.05 3df4J1 GLU 9 HB3 0.02 0.03 0.01 -0.04 1.99 2.00 3df4J1 GLU 9 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 3df4J1 GLU 9 HG3 0.01 0.05 -0.09 -0.04 2.34 2.28 3df4J1 THR 10 H 0.01 -0.02 0.00 -0.55 8.28 7.72 3df4J1 THR 10 HA 0.03 0.11 0.43 -0.75 4.39 4.21 3df4J1 THR 10 HB 0.04 0.02 0.17 -0.04 4.32 4.51 3df4J1 THR 10 HG23 0.02 -0.01 0.06 -0.04 1.22 1.25 3df4J1 VAL 11 H 0.04 0.79 0.04 -0.55 8.24 8.56 3df4J1 VAL 11 HA 0.05 0.08 0.77 -0.75 4.13 4.28 3df4J1 VAL 11 HB 0.06 0.04 -0.09 -0.04 2.12 2.08 3df4J1 VAL 11 HG13 0.04 0.00 0.01 -0.04 0.97 0.97 3df4J1 VAL 11 HG23 0.02 0.01 -0.43 -0.04 0.95 0.51 3df4J1 LYS 12 H 0.07 0.09 0.10 -0.55 8.42 8.12 3df4J1 LYS 12 HA 0.07 0.16 0.71 -0.75 4.32 4.49 3df4J1 LYS 12 HB2 0.08 0.00 -0.10 -0.04 1.87 1.81 3df4J1 LYS 12 HB3 0.06 -0.00 0.01 -0.04 1.79 1.82 3df4J1 LYS 12 HG2 0.07 -0.05 0.15 -0.04 1.46 1.60 3df4J1 LYS 12 HG3 0.10 0.08 -0.05 -0.04 1.46 1.56 3df4J1 LYS 12 HD2 0.08 -0.02 -0.00 -0.04 1.69 1.71 3df4J1 LYS 12 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 3df4J1 LYS 12 HE2 0.08 0.04 0.03 -0.04 2.99 3.10 3df4J1 LYS 12 HE3 0.07 -0.03 0.01 -0.04 2.99 2.99 3df4J1 ARG 13 H 0.09 0.08 -0.01 -0.55 8.46 8.06 3df4J1 ARG 13 HA 0.09 0.45 0.43 -0.75 4.34 4.56 3df4J1 ARG 13 HB2 0.19 0.12 0.21 -0.04 1.90 2.38 3df4J1 ARG 13 HB3 0.52 -0.03 0.03 -0.04 1.80 2.27 3df4J1 ARG 13 HG2 0.12 -0.14 -0.50 -0.04 1.67 1.12 3df4J1 ARG 13 HG3 0.25 -0.00 -0.14 -0.04 1.67 1.74 3df4J1 ARG 13 HD2 0.15 -0.05 -0.03 -0.04 3.22 3.25 3df4J1 ARG 13 HD3 0.01 0.22 0.04 -0.04 3.22 3.45 3df4J1 ASP 14 H 0.14 0.36 0.26 -0.55 8.40 8.61 3df4J1 ASP 14 HA 0.08 -0.01 0.43 -0.75 4.63 4.37 3df4J1 ASP 14 HB2 0.17 0.16 0.06 -0.04 2.71 3.06 3df4J1 ASP 14 HB3 -0.10 0.02 0.01 -0.04 2.70 2.58 3df4J1 TRP 15 H 0.15 0.11 0.15 -0.55 7.97 7.83 3df4J1 TRP 15 HA 0.07 0.30 0.80 -0.75 4.62 5.04 3df4J1 TRP 15 HB2 -0.12 0.02 0.05 -0.04 3.23 3.14 3df4J1 TRP 15 HB3 -0.05 -0.03 -0.01 -0.04 3.23 3.10 3df4J1 TRP 15 HD1 -0.21 -0.06 -0.03 -0.04 7.22 6.88 3df4J1 TRP 15 HE1 -0.76 -0.01 -0.02 -0.04 10.20 9.38 3df4J1 TRP 15 HE3 0.04 0.01 0.03 -0.04 7.59 7.62 3df4J1 TRP 15 HZ2 -0.29 -0.01 -0.01 -0.04 7.44 7.08 3df4J1 TRP 15 HZ3 -0.22 -0.10 -0.03 -0.04 7.13 6.73 3df4J1 TRP 15 HH2 -0.57 -0.03 -0.01 -0.04 7.19 6.54 3df4J1 TYR 16 H 0.31 0.64 0.28 -0.55 8.29 8.97 3df4J1 TYR 16 HA 0.13 0.23 0.54 -0.75 4.56 4.71 3df4J1 TYR 16 HB2 0.04 -0.13 -0.20 -0.04 3.06 2.73 3df4J1 TYR 16 HB3 0.05 -0.05 -0.16 -0.04 2.98 2.78 3df4J1 TYR 16 HD2 0.03 0.08 -0.37 -0.04 7.15 6.85 3df4J1 TYR 16 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 3df4J1 VAL 17 H 0.20 0.62 0.04 -0.55 8.24 8.55 3df4J1 VAL 17 HA 0.10 0.25 0.96 -0.75 4.13 4.69 3df4J1 VAL 17 HB 0.01 0.07 -0.02 -0.04 2.12 2.13 3df4J1 VAL 17 HG13 -0.16 -0.03 -0.20 -0.04 0.97 0.54 3df4J1 VAL 17 HG23 -0.07 -0.02 -0.23 -0.04 0.95 0.59 3df4J1 VAL 18 H 0.06 0.91 0.32 -0.55 8.24 8.99 3df4J1 VAL 18 HA 0.03 0.21 0.94 -0.75 4.13 4.56 3df4J1 VAL 18 HB 0.03 0.07 -0.19 -0.04 2.12 1.99 3df4J1 VAL 18 HG13 0.03 0.00 -0.31 -0.04 0.97 0.65 3df4J1 VAL 18 HG23 0.01 -0.05 0.08 -0.04 0.95 0.96 3df4J1 ASP 19 H 0.03 0.28 0.16 -0.55 8.40 8.31 3df4J1 ASP 19 HA 0.04 -0.11 0.62 -0.75 4.63 4.43 3df4J1 ASP 19 HB2 0.03 0.25 -0.17 -0.04 2.71 2.78 3df4J1 ASP 19 HB3 0.03 0.09 0.09 -0.04 2.70 2.86 3df4J1 ALA 20 H 0.04 0.22 0.07 -0.55 8.40 8.19 3df4J1 ALA 20 HA 0.03 0.11 0.81 -0.75 4.34 4.53 3df4J1 ALA 20 HB3 0.04 0.06 0.17 -0.04 1.41 1.64 3df4J1 THR 21 H 0.03 0.27 -0.55 -0.55 8.28 7.48 3df4J1 THR 21 HA 0.03 -0.04 0.16 -0.75 4.39 3.79 3df4J1 THR 21 HB 0.02 0.06 -0.03 -0.04 4.32 4.32 3df4J1 THR 21 HG23 0.02 0.03 0.05 -0.04 1.22 1.29 3df4J1 GLY 22 H 0.02 -0.44 -0.74 -0.55 8.43 6.73 3df4J1 GLY 22 HA2 0.02 0.32 0.74 -0.51 4.01 4.58 3df4J1 GLY 22 HA3 0.01 -0.02 0.22 -0.51 4.01 3.71 3df4J1 LYS 23 H 0.02 -0.27 0.05 -0.55 8.42 7.68 3df4J1 LYS 23 HA 0.02 0.08 0.40 -0.75 4.32 4.06 3df4J1 LYS 23 HB2 0.03 -0.00 0.18 -0.04 1.87 2.03 3df4J1 LYS 23 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 3df4J1 LYS 23 HG2 0.02 -0.09 0.25 -0.04 1.46 1.60 3df4J1 LYS 23 HG3 0.02 -0.00 0.06 -0.04 1.46 1.49 3df4J1 LYS 23 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 3df4J1 LYS 23 HD3 0.01 0.05 0.07 -0.04 1.68 1.77 3df4J1 LYS 23 HE2 0.01 -0.11 0.09 -0.04 2.99 2.94 3df4J1 LYS 23 HE3 0.01 0.10 0.05 -0.04 2.99 3.11 3df4J1 THR 24 H 0.02 0.11 0.19 -0.55 8.28 8.05 3df4J1 THR 24 HA 0.02 0.09 0.40 -0.75 4.39 4.15 3df4J1 THR 24 HB 0.02 0.04 0.13 -0.04 4.32 4.46 3df4J1 THR 24 HG23 0.01 -0.00 0.08 -0.04 1.22 1.26 3df4J1 LEU 25 H 0.04 -0.16 -0.69 -0.55 8.37 7.02 3df4J1 LEU 25 HA 0.05 -0.08 0.28 -0.75 4.35 3.85 3df4J1 LEU 25 HB2 0.10 0.12 -0.09 -0.04 1.64 1.73 3df4J1 LEU 25 HB3 0.10 0.38 0.09 -0.04 1.64 2.16 3df4J1 LEU 25 HG 0.17 0.09 0.00 -0.04 1.64 1.87 3df4J1 LEU 25 HD13 0.12 0.03 0.03 -0.04 0.93 1.06 3df4J1 LEU 25 HD23 0.07 -0.15 0.11 -0.04 0.89 0.88 3df4J1 GLY 26 H 0.06 0.23 0.13 -0.55 8.43 8.30 3df4J1 GLY 26 HA2 0.04 0.15 0.42 -0.51 4.01 4.11 3df4J1 GLY 26 HA3 0.04 0.22 0.44 -0.51 4.01 4.20 3df4J1 ARG 27 H 0.03 0.67 0.35 -0.55 8.46 8.95 3df4J1 ARG 27 HA 0.01 0.09 0.37 -0.75 4.34 4.07 3df4J1 ARG 27 HB2 0.02 -0.06 0.01 -0.04 1.90 1.82 3df4J1 ARG 27 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 3df4J1 ARG 27 HG2 0.01 0.02 0.07 -0.04 1.67 1.73 3df4J1 ARG 27 HG3 0.02 0.09 0.13 -0.04 1.67 1.86 3df4J1 ARG 27 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 3df4J1 ARG 27 HD3 0.01 0.00 0.03 -0.04 3.22 3.21 3df4J1 LEU 28 H 0.03 0.10 -0.97 -0.55 8.37 6.97 3df4J1 LEU 28 HA 0.01 0.10 0.38 -0.75 4.35 4.09 3df4J1 LEU 28 HB2 0.02 -0.04 0.01 -0.04 1.64 1.58 3df4J1 LEU 28 HB3 0.03 -0.13 -0.08 -0.04 1.64 1.42 3df4J1 LEU 28 HG 0.03 0.14 -0.55 -0.04 1.64 1.22 3df4J1 LEU 28 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 3df4J1 LEU 28 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3df4J1 ALA 29 H 0.03 -0.01 -0.32 -0.55 8.40 7.56 3df4J1 ALA 29 HA 0.02 0.04 0.30 -0.75 4.34 3.94 3df4J1 ALA 29 HB3 0.03 0.05 0.00 -0.04 1.41 1.45 3df4J1 THR 30 H 0.02 0.43 -0.43 -0.55 8.28 7.75 3df4J1 THR 30 HA 0.01 0.09 0.33 -0.75 4.39 4.07 3df4J1 THR 30 HB 0.01 0.27 0.16 -0.04 4.32 4.71 3df4J1 THR 30 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 3df4J1 GLU 31 H 0.00 0.33 -0.12 -0.55 8.60 8.27 3df4J1 GLU 31 HA 0.01 0.02 0.41 -0.75 4.29 3.97 3df4J1 GLU 31 HB2 -0.00 0.03 0.15 -0.04 2.09 2.22 3df4J1 GLU 31 HB3 -0.02 -0.03 -0.08 -0.04 1.99 1.82 3df4J1 GLU 31 HG2 -0.02 0.35 0.01 -0.04 2.34 2.64 3df4J1 GLU 31 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 3df4J1 LEU 32 H 0.00 0.44 -0.29 -0.55 8.37 7.97 3df4J1 LEU 32 HA -0.02 -0.03 0.26 -0.75 4.35 3.81 3df4J1 LEU 32 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 3df4J1 LEU 32 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 3df4J1 LEU 32 HG 0.01 0.12 -0.16 -0.04 1.64 1.56 3df4J1 LEU 32 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.67 3df4J1 LEU 32 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 3df4J1 ALA 33 H -0.00 0.31 -0.91 -0.55 8.40 7.25 3df4J1 ALA 33 HA -0.02 0.08 0.68 -0.75 4.34 4.33 3df4J1 ALA 33 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 3df4J1 ARG 34 H -0.01 0.82 0.29 -0.55 8.46 9.01 3df4J1 ARG 34 HA -0.06 -0.01 0.32 -0.75 4.34 3.85 3df4J1 ARG 34 HB2 0.02 -0.01 0.19 -0.04 1.90 2.06 3df4J1 ARG 34 HB3 0.03 -0.05 -0.05 -0.04 1.80 1.69 3df4J1 ARG 34 HG2 -0.01 0.05 0.02 -0.04 1.67 1.69 3df4J1 ARG 34 HG3 0.01 -0.04 -0.09 -0.04 1.67 1.51 3df4J1 ARG 34 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 3df4J1 ARG 34 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 3df4J1 ARG 35 H 0.01 0.83 -0.28 -0.55 8.46 8.47 3df4J1 ARG 35 HA 0.09 -0.03 0.49 -0.75 4.34 4.13 3df4J1 ARG 35 HB2 -0.00 0.24 0.04 -0.04 1.90 2.13 3df4J1 ARG 35 HB3 0.00 0.08 -0.06 -0.04 1.80 1.78 3df4J1 ARG 35 HG2 -0.16 -0.02 -0.11 -0.04 1.67 1.34 3df4J1 ARG 35 HG3 0.17 -0.02 -0.00 -0.04 1.67 1.77 3df4J1 ARG 35 HD2 0.20 -0.08 -0.08 -0.04 3.22 3.21 3df4J1 ARG 35 HD3 -0.06 -0.02 -0.12 -0.04 3.22 2.99 3df4J1 LEU 36 H -0.06 0.28 -0.21 -0.55 8.37 7.84 3df4J1 LEU 36 HA -0.13 0.10 0.41 -0.75 4.35 3.98 3df4J1 LEU 36 HB2 -0.05 0.15 0.34 -0.04 1.64 2.03 3df4J1 LEU 36 HB3 -0.07 -0.06 -0.05 -0.04 1.64 1.42 3df4J1 LEU 36 HG -0.07 -0.07 -0.00 -0.04 1.64 1.47 3df4J1 LEU 36 HD13 -0.19 -0.05 0.03 -0.04 0.93 0.68 3df4J1 LEU 36 HD23 -0.11 0.11 0.15 -0.04 0.89 1.00 3df4J1 ARG 37 H -0.09 0.72 -0.24 -0.55 8.46 8.30 3df4J1 ARG 37 HA -0.08 0.11 0.58 -0.75 4.34 4.19 3df4J1 ARG 37 HB2 -0.06 0.04 -0.02 -0.04 1.90 1.82 3df4J1 ARG 37 HB3 -0.08 -0.09 -0.04 -0.04 1.80 1.55 3df4J1 ARG 37 HG2 -0.05 0.00 0.06 -0.04 1.67 1.65 3df4J1 ARG 37 HG3 -0.04 0.01 0.00 -0.04 1.67 1.60 3df4J1 ARG 37 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 3df4J1 ARG 37 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3df4J1 GLY 38 H -0.21 0.39 -0.59 -0.55 8.43 7.48 3df4J1 GLY 38 HA2 -0.68 -0.07 0.46 -0.51 4.01 3.21 3df4J1 GLY 38 HA3 -0.19 0.44 0.24 -0.51 4.01 3.99 3df4J1 LYS 39 H -0.24 0.34 -0.34 -0.55 8.42 7.63 3df4J1 LYS 39 HA -0.08 0.05 0.34 -0.75 4.32 3.88 3df4J1 LYS 39 HB2 -0.08 0.03 0.02 -0.04 1.87 1.80 3df4J1 LYS 39 HB3 -0.07 -0.07 0.00 -0.04 1.79 1.61 3df4J1 LYS 39 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 3df4J1 LYS 39 HG3 -0.03 0.01 0.10 -0.04 1.46 1.50 3df4J1 LYS 39 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 3df4J1 LYS 39 HD3 -0.04 0.07 -0.01 -0.04 1.68 1.67 3df4J1 LYS 39 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3df4J1 LYS 39 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3df4J1 HIS 40 H -0.60 0.09 -0.48 -0.55 8.41 6.88 3df4J1 HIS 40 HA -0.01 0.11 0.55 -0.75 4.63 4.52 3df4J1 HIS 40 HB2 -0.02 0.00 -0.03 -0.04 3.26 3.17 3df4J1 HIS 40 HB3 -0.03 -0.06 -0.04 -0.04 3.20 3.03 3df4J1 HIS 40 HD2 -0.07 -0.07 -0.23 -0.04 6.97 6.56 3df4J1 HIS 40 HE1 0.02 0.08 0.01 -0.04 7.75 7.82 3df4J1 LYS 41 H 0.07 0.18 -0.20 -0.55 8.42 7.91 3df4J1 LYS 41 HA 0.15 0.07 0.42 -0.75 4.32 4.21 3df4J1 LYS 41 HB2 0.07 0.21 0.13 -0.04 1.87 2.25 3df4J1 LYS 41 HB3 0.10 -0.15 0.18 -0.04 1.79 1.87 3df4J1 LYS 41 HG2 0.19 -0.02 0.00 -0.04 1.46 1.59 3df4J1 LYS 41 HG3 0.60 -0.10 0.02 -0.04 1.46 1.94 3df4J1 LYS 41 HD2 0.09 0.31 0.13 -0.04 1.69 2.17 3df4J1 LYS 41 HD3 0.11 -0.09 0.02 -0.04 1.68 1.69 3df4J1 LYS 41 HE2 0.18 -0.07 -0.09 -0.04 2.99 2.96 3df4J1 LYS 41 HE3 0.41 -0.05 -0.06 -0.04 2.99 3.25 3df4J1 ALA 42 H 0.07 0.17 0.00 -0.55 8.40 8.09 3df4J1 ALA 42 HA 0.05 0.19 0.74 -0.75 4.34 4.57 3df4J1 ALA 42 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 3df4J1 GLU 43 H 0.04 0.34 -0.59 -0.55 8.60 7.84 3df4J1 GLU 43 HA 0.03 0.09 0.16 -0.75 4.29 3.81 3df4J1 GLU 43 HB2 -0.04 0.29 -0.01 -0.04 2.09 2.29 3df4J1 GLU 43 HB3 0.01 -0.07 -0.08 -0.04 1.99 1.81 3df4J1 GLU 43 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.27 3df4J1 GLU 43 HG3 -0.05 0.19 -0.19 -0.04 2.34 2.24 3df4J1 TYR 44 H 0.21 0.00 -1.02 -0.55 8.29 6.94 3df4J1 TYR 44 HA 0.03 -0.06 0.27 -0.75 4.56 4.05 3df4J1 TYR 44 HB2 0.10 -0.03 0.05 -0.04 3.06 3.14 3df4J1 TYR 44 HB3 0.30 0.04 0.15 -0.04 2.98 3.43 3df4J1 TYR 44 HD2 0.11 0.01 -0.18 -0.04 7.15 7.06 3df4J1 TYR 44 HE2 0.09 -0.11 -0.05 -0.04 6.85 6.74 3df4J1 THR 45 H 0.12 0.08 0.33 -0.55 8.28 8.27 3df4J1 THR 45 HA -0.23 -0.03 0.35 -0.75 4.39 3.73 3df4J1 THR 45 HB -0.23 -0.08 0.52 -0.04 4.32 4.50 3df4J1 THR 45 HG23 -0.04 0.01 -0.34 -0.04 1.22 0.81 3df4J1 PRO 46 HA -0.02 0.14 0.40 -0.51 4.44 4.45 3df4J1 PRO 46 HB2 0.05 0.01 0.01 -0.04 2.28 2.31 3df4J1 PRO 46 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 3df4J1 PRO 46 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 3df4J1 PRO 46 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 3df4J1 PRO 46 HD2 0.07 0.14 0.16 -0.04 3.68 4.01 3df4J1 PRO 46 HD3 0.12 -0.15 0.28 -0.04 3.65 3.85 3df4J1 HIS 47 H -0.43 0.02 -0.91 -0.55 8.41 6.54 3df4J1 HIS 47 HA -0.00 0.16 0.84 -0.75 4.63 4.87 3df4J1 HIS 47 HB2 -0.01 -0.01 0.16 -0.04 3.26 3.36 3df4J1 HIS 47 HB3 0.00 -0.04 -0.05 -0.04 3.20 3.07 3df4J1 HIS 47 HD2 0.02 -0.04 -0.05 -0.04 6.97 6.85 3df4J1 HIS 47 HE1 -0.07 0.06 -0.04 -0.04 7.75 7.65 3df4J1 VAL 48 H -0.09 0.47 -0.18 -0.55 8.24 7.90 3df4J1 VAL 48 HA 0.00 0.04 0.60 -0.75 4.13 4.02 3df4J1 VAL 48 HB -0.16 0.07 -0.08 -0.04 2.12 1.91 3df4J1 VAL 48 HG13 -0.03 -0.03 -0.52 -0.04 0.97 0.34 3df4J1 VAL 48 HG23 -0.01 0.03 -0.20 -0.04 0.95 0.73 3df4J1 ASP 49 H -0.02 0.14 0.02 -0.55 8.40 8.00 3df4J1 ASP 49 HA -0.05 0.09 0.45 -0.75 4.63 4.36 3df4J1 ASP 49 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.67 3df4J1 ASP 49 HB3 -0.03 0.01 0.20 -0.04 2.70 2.84 3df4J1 THR 50 H -0.05 0.40 0.15 -0.55 8.28 8.23 3df4J1 THR 50 HA -0.01 0.11 0.74 -0.75 4.39 4.48 3df4J1 THR 50 HB 0.01 -0.13 0.11 -0.04 4.32 4.28 3df4J1 THR 50 HG23 -0.01 0.00 -0.27 -0.04 1.22 0.90 3df4J1 GLY 51 H -0.09 0.11 -0.42 -0.55 8.43 7.49 3df4J1 GLY 51 HA2 -0.11 0.02 0.74 -0.51 4.01 4.15 3df4J1 GLY 51 HA3 -0.12 0.35 0.23 -0.51 4.01 3.96 3df4J1 ASP 52 H 0.01 0.44 0.13 -0.55 8.40 8.44 3df4J1 ASP 52 HA 0.11 0.70 0.87 -0.75 4.63 5.55 3df4J1 ASP 52 HB2 0.15 -0.20 0.04 -0.04 2.71 2.67 3df4J1 ASP 52 HB3 0.41 0.00 -0.17 -0.04 2.70 2.90 3df4J1 TYR 53 H 0.03 0.77 0.00 -0.55 8.29 8.54 3df4J1 TYR 53 HA -0.52 0.08 0.39 -0.75 4.56 3.76 3df4J1 TYR 53 HB2 -0.92 0.06 -0.26 -0.04 3.06 1.90 3df4J1 TYR 53 HB3 -2.66 -0.10 0.14 -0.04 2.98 0.32 3df4J1 TYR 53 HD2 -0.78 0.02 -0.07 -0.04 7.15 6.28 3df4J1 TYR 53 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.71 3df4J1 ILE 54 H -0.15 0.62 0.03 -0.55 8.25 8.20 3df4J1 ILE 54 HA 0.14 0.05 0.55 -0.75 4.18 4.16 3df4J1 ILE 54 HB 0.02 -0.03 -0.15 -0.04 1.89 1.69 3df4J1 ILE 54 HG12 -0.02 -0.06 -0.20 -0.04 1.49 1.16 3df4J1 ILE 54 HG13 -0.01 -0.01 -0.61 -0.04 1.21 0.55 3df4J1 ILE 54 HG23 -0.07 0.12 0.02 -0.04 0.93 0.96 3df4J1 ILE 54 HD13 0.05 -0.06 -0.25 -0.04 0.88 0.57 3df4J1 ILE 55 H 0.12 0.30 0.10 -0.55 8.25 8.22 3df4J1 ILE 55 HA 0.03 -0.06 0.86 -0.75 4.18 4.26 3df4J1 ILE 55 HB 0.30 -0.07 0.07 -0.04 1.89 2.15 3df4J1 ILE 55 HG12 0.28 0.55 0.36 -0.04 1.49 2.64 3df4J1 ILE 55 HG13 0.16 -0.11 -0.02 -0.04 1.21 1.19 3df4J1 ILE 55 HG23 0.22 0.06 -0.21 -0.04 0.93 0.97 3df4J1 ILE 55 HD13 0.43 -0.03 -0.04 -0.04 0.88 1.19 3df4J1 VAL 56 H 0.06 0.28 -0.10 -0.55 8.24 7.93 3df4J1 VAL 56 HA 0.06 0.04 0.48 -0.75 4.13 3.95 3df4J1 VAL 56 HB 0.05 0.17 -0.02 -0.04 2.12 2.29 3df4J1 VAL 56 HG13 0.05 -0.12 -0.04 -0.04 0.97 0.81 3df4J1 VAL 56 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 3df4J1 LEU 57 H 0.07 -0.26 0.16 -0.55 8.37 7.78 3df4J1 LEU 57 HA 0.15 0.32 0.91 -0.75 4.35 4.97 3df4J1 LEU 57 HB2 0.03 0.29 -0.06 -0.04 1.64 1.86 3df4J1 LEU 57 HB3 0.04 -0.36 0.27 -0.04 1.64 1.55 3df4J1 LEU 57 HG 0.04 -0.49 0.12 -0.04 1.64 1.26 3df4J1 LEU 57 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 3df4J1 LEU 57 HD23 0.01 0.04 -0.02 -0.04 0.89 0.89 3df4J1 ASN 58 H 0.05 0.04 0.15 -0.55 8.53 8.23 3df4J1 ASN 58 HA 0.06 0.16 0.51 -0.75 4.76 4.74 3df4J1 ASN 58 HB2 0.04 -0.18 0.16 -0.04 2.88 2.86 3df4J1 ASN 58 HB3 0.04 0.09 0.01 -0.04 2.79 2.89 3df4J1 ASN 58 HD21 0.03 0.11 -0.10 -0.04 7.03 7.02 3df4J1 ASN 58 HD22 0.03 0.10 -0.02 -0.04 7.74 7.81 3df4J1 ALA 59 H 0.05 -0.08 -0.14 -0.55 8.40 7.68 3df4J1 ALA 59 HA 0.06 -0.08 0.23 -0.75 4.34 3.80 3df4J1 ALA 59 HB3 0.05 0.12 -0.08 -0.04 1.41 1.46 3df4J1 ASP 60 H 0.05 0.83 -0.77 -0.55 8.40 7.96 3df4J1 ASP 60 HA 0.07 0.07 0.37 -0.75 4.63 4.38 3df4J1 ASP 60 HB2 0.05 0.04 0.18 -0.04 2.71 2.94 3df4J1 ASP 60 HB3 0.04 0.10 0.19 -0.04 2.70 2.99 3df4J1 LYS 61 H 0.06 -0.22 -1.38 -0.55 8.42 6.33 3df4J1 LYS 61 HA 0.05 0.23 0.71 -0.75 4.32 4.54 3df4J1 LYS 61 HB2 0.04 -0.24 -0.02 -0.04 1.87 1.60 3df4J1 LYS 61 HB3 0.03 0.14 0.20 -0.04 1.79 2.12 3df4J1 LYS 61 HG2 0.03 0.11 -0.05 -0.04 1.46 1.50 3df4J1 LYS 61 HG3 0.04 -0.07 -0.42 -0.04 1.46 0.97 3df4J1 LYS 61 HD2 0.03 -0.14 -0.03 -0.04 1.69 1.50 3df4J1 LYS 61 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 3df4J1 LYS 61 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 3df4J1 LYS 61 HE3 0.02 0.05 -0.03 -0.04 2.99 2.98 3df4J1 VAL 62 H 0.09 0.54 -0.04 -0.55 8.24 8.29 3df4J1 VAL 62 HA 0.05 0.23 0.49 -0.75 4.13 4.15 3df4J1 VAL 62 HB 0.08 -0.19 0.16 -0.04 2.12 2.13 3df4J1 VAL 62 HG13 0.20 0.03 -0.06 -0.04 0.97 1.10 3df4J1 VAL 62 HG23 0.08 0.04 0.02 -0.04 0.95 1.05 3df4J1 ALA 63 H 0.04 0.52 0.10 -0.55 8.40 8.52 3df4J1 ALA 63 HA -0.02 0.09 0.58 -0.75 4.34 4.23 3df4J1 ALA 63 HB3 0.00 -0.04 0.05 -0.04 1.41 1.39 3df4J1 VAL 64 H -0.06 -0.17 0.23 -0.55 8.24 7.68 3df4J1 VAL 64 HA 0.05 0.26 0.82 -0.75 4.13 4.50 3df4J1 VAL 64 HB -0.32 0.08 -0.20 -0.04 2.12 1.64 3df4J1 VAL 64 HG13 -0.26 0.03 -0.06 -0.04 0.97 0.65 3df4J1 VAL 64 HG23 0.11 -0.00 0.03 -0.04 0.95 1.05 3df4J1 THR 65 H -0.06 -0.15 0.20 -0.55 8.28 7.73 3df4J1 THR 65 HA -0.03 -0.00 0.45 -0.75 4.39 4.05 3df4J1 THR 65 HB -0.00 0.04 -0.35 -0.04 4.32 3.97 3df4J1 THR 65 HG23 -0.00 0.05 -0.02 -0.04 1.22 1.20 3df4J1 GLY 66 H -0.02 0.09 0.17 -0.55 8.43 8.12 3df4J1 GLY 66 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 3df4J1 GLY 66 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 3df4J1 ASN 67 H -0.02 0.19 0.13 -0.55 8.53 8.29 3df4J1 ASN 67 HA -0.03 0.09 0.45 -0.75 4.76 4.52 3df4J1 ASN 67 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 3df4J1 ASN 67 HB3 -0.01 0.05 0.15 -0.04 2.79 2.93 3df4J1 ASN 67 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 3df4J1 ASN 67 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 3df4J1 LYS 68 H -0.04 0.28 -0.82 -0.55 8.42 7.29 3df4J1 LYS 68 HA -0.01 0.12 0.22 -0.75 4.32 3.91 3df4J1 LYS 68 HB2 -0.06 0.23 0.03 -0.04 1.87 2.03 3df4J1 LYS 68 HB3 0.02 -0.07 -0.06 -0.04 1.79 1.64 3df4J1 LYS 68 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 3df4J1 LYS 68 HG3 -0.01 -0.10 -0.00 -0.04 1.46 1.31 3df4J1 LYS 68 HD2 0.00 0.50 0.07 -0.04 1.69 2.22 3df4J1 LYS 68 HD3 0.05 -0.10 0.05 -0.04 1.68 1.64 3df4J1 LYS 68 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 3df4J1 LYS 68 HE3 0.00 -0.08 -0.00 -0.04 2.99 2.86 3df4J1 ARG 69 H -0.20 0.26 -0.12 -0.55 8.46 7.84 3df4J1 ARG 69 HA -0.43 -0.04 0.29 -0.75 4.34 3.40 3df4J1 ARG 69 HB2 -0.54 0.00 0.03 -0.04 1.90 1.35 3df4J1 ARG 69 HB3 -0.22 0.03 -0.05 -0.04 1.80 1.51 3df4J1 ARG 69 HG2 -0.16 -0.00 -0.14 -0.04 1.67 1.33 3df4J1 ARG 69 HG3 -0.58 -0.01 -0.06 -0.04 1.67 0.97 3df4J1 ARG 69 HD2 -0.15 -0.02 -0.07 -0.04 3.22 2.93 3df4J1 ARG 69 HD3 -0.11 0.05 -0.07 -0.04 3.22 3.05 3df4J1 THR 70 H -0.07 0.07 -0.76 -0.55 8.28 6.97 3df4J1 THR 70 HA -0.02 0.02 0.38 -0.75 4.39 4.01 3df4J1 THR 70 HB -0.01 0.20 0.05 -0.04 4.32 4.51 3df4J1 THR 70 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.19 3df4J1 ASP 71 H 0.00 0.56 -0.27 -0.55 8.40 8.15 3df4J1 ASP 71 HA 0.04 -0.14 0.42 -0.75 4.63 4.19 3df4J1 ASP 71 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 3df4J1 ASP 71 HB3 0.01 0.10 0.15 -0.04 2.70 2.92 3df4J1 LYS 72 H 0.10 -0.22 0.13 -0.55 8.42 7.88 3df4J1 LYS 72 HA -0.01 0.15 0.59 -0.75 4.32 4.30 3df4J1 LYS 72 HB2 0.28 -0.10 0.23 -0.04 1.87 2.24 3df4J1 LYS 72 HB3 -0.06 -0.35 0.30 -0.04 1.79 1.63 3df4J1 LYS 72 HG2 0.09 0.03 0.00 -0.04 1.46 1.55 3df4J1 LYS 72 HG3 0.31 0.03 0.01 -0.04 1.46 1.77 3df4J1 LYS 72 HD2 -0.82 -0.10 0.04 -0.04 1.69 0.77 3df4J1 LYS 72 HD3 -0.22 0.06 -0.03 -0.04 1.68 1.45 3df4J1 LYS 72 HE2 -0.06 0.03 0.01 -0.04 2.99 2.93 3df4J1 LYS 72 HE3 -0.08 0.03 0.01 -0.04 2.99 2.90 3df4J1 VAL 73 H -0.22 0.08 0.01 -0.55 8.24 7.55 3df4J1 VAL 73 HA -0.25 0.10 0.30 -0.75 4.13 3.53 3df4J1 VAL 73 HB -0.41 -0.04 0.00 -0.04 2.12 1.63 3df4J1 VAL 73 HG13 -0.03 0.14 0.07 -0.04 0.97 1.10 3df4J1 VAL 73 HG23 -0.21 -0.03 -0.23 -0.04 0.95 0.43 3df4J1 TYR 74 H -0.39 0.10 0.07 -0.55 8.29 7.52 3df4J1 TYR 74 HA -0.07 0.01 0.41 -0.75 4.56 4.17 3df4J1 TYR 74 HB2 -0.13 0.44 0.12 -0.04 3.06 3.45 3df4J1 TYR 74 HB3 -0.10 0.04 0.10 -0.04 2.98 2.98 3df4J1 TYR 74 HD2 -0.10 0.09 -0.06 -0.04 7.15 7.05 3df4J1 TYR 74 HE2 -0.25 -0.01 -0.02 -0.04 6.85 6.53 3df4J1 TYR 75 H 0.17 0.04 0.10 -0.55 8.29 8.06 3df4J1 TYR 75 HA 0.14 0.34 0.83 -0.75 4.56 5.11 3df4J1 TYR 75 HB2 0.05 -0.04 0.00 -0.04 3.06 3.03 3df4J1 TYR 75 HB3 0.06 -0.01 -0.02 -0.04 2.98 2.96 3df4J1 TYR 75 HD2 0.03 0.04 -0.13 -0.04 7.15 7.04 3df4J1 TYR 75 HE2 0.01 0.02 -0.08 -0.04 6.85 6.75 3df4J1 HIS 76 H 0.28 0.33 0.09 -0.55 8.41 8.56 3df4J1 HIS 76 HA 0.11 -0.02 0.38 -0.75 4.63 4.35 3df4J1 HIS 76 HB2 0.06 -0.00 0.12 -0.04 3.26 3.40 3df4J1 HIS 76 HB3 0.08 0.20 -0.32 -0.04 3.20 3.11 3df4J1 HIS 76 HD2 0.02 0.07 -0.17 -0.04 6.97 6.84 3df4J1 HIS 76 HE1 0.02 -0.04 -0.14 -0.04 7.75 7.55 3df4J1 HIS 77 H 0.10 0.21 0.16 -0.55 8.41 8.34 3df4J1 HIS 77 HA -0.20 -0.03 1.00 -0.75 4.63 4.65 3df4J1 HIS 77 HB2 -0.03 0.09 0.10 -0.04 3.26 3.38 3df4J1 HIS 77 HB3 -0.02 0.11 0.07 -0.04 3.20 3.31 3df4J1 HIS 77 HD2 -0.01 0.11 -0.01 -0.04 6.97 7.02 3df4J1 HIS 77 HE1 0.02 0.11 -0.61 -0.04 7.75 7.23 3df4J1 THR 78 H -0.24 -0.03 0.21 -0.55 8.28 7.67 3df4J1 THR 78 HA -0.12 0.24 0.60 -0.75 4.39 4.35 3df4J1 THR 78 HB -0.19 0.10 0.06 -0.04 4.32 4.25 3df4J1 THR 78 HG23 -0.11 -0.01 0.03 -0.04 1.22 1.09 3df4J1 GLY 79 H -1.81 -0.10 -0.02 -0.55 8.43 5.95 3df4J1 GLY 79 HA2 -0.36 0.05 0.23 -0.51 4.01 3.41 3df4J1 GLY 79 HA3 -0.16 0.22 0.67 -0.51 4.01 4.23 3df4J1 HIS 80 H -0.26 -0.14 -0.10 -0.55 8.41 7.36 3df4J1 HIS 80 HA -0.02 0.30 0.77 -0.75 4.63 4.93 3df4J1 HIS 80 HB2 -0.04 -0.10 -0.03 -0.04 3.26 3.05 3df4J1 HIS 80 HB3 -0.01 -0.16 0.16 -0.04 3.20 3.15 3df4J1 HIS 80 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.86 3df4J1 HIS 80 HE1 -0.06 0.11 -0.09 -0.04 7.75 7.67 3df4J1 ILE 81 H 0.17 0.12 0.08 -0.55 8.25 8.08 3df4J1 ILE 81 HA 0.07 0.11 0.34 -0.75 4.18 3.95 3df4J1 ILE 81 HB 0.06 0.06 0.14 -0.04 1.89 2.10 3df4J1 ILE 81 HG12 0.04 0.02 -0.20 -0.04 1.49 1.31 3df4J1 ILE 81 HG13 0.04 0.05 -0.05 -0.04 1.21 1.21 3df4J1 ILE 81 HG23 0.07 -0.17 0.13 -0.04 0.93 0.91 3df4J1 ILE 81 HD13 0.03 0.01 0.01 -0.04 0.88 0.88 3df4J1 GLY 82 H 0.09 -0.06 0.02 -0.55 8.43 7.94 3df4J1 GLY 82 HA2 0.03 0.28 0.90 -0.51 4.01 4.71 3df4J1 GLY 82 HA3 0.04 0.05 0.25 -0.51 4.01 3.83 3df4J1 GLY 83 H 0.09 -0.00 0.05 -0.55 8.43 8.02 3df4J1 GLY 83 HA2 0.06 0.07 0.34 -0.51 4.01 3.97 3df4J1 GLY 83 HA3 0.30 -0.28 0.41 -0.51 4.01 3.93 3df4J1 ILE 84 H 0.47 -0.13 0.34 -0.55 8.25 8.38 3df4J1 ILE 84 HA 0.01 -0.04 0.23 -0.75 4.18 3.62 3df4J1 ILE 84 HB -0.21 0.02 0.10 -0.04 1.89 1.75 3df4J1 ILE 84 HG12 -0.09 -0.01 0.02 -0.04 1.49 1.38 3df4J1 ILE 84 HG13 0.03 0.02 0.04 -0.04 1.21 1.26 3df4J1 ILE 84 HG23 -0.02 0.01 -0.27 -0.04 0.93 0.61 3df4J1 ILE 84 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.67 3df4J1 LYS 85 H -0.10 0.16 -0.01 -0.55 8.42 7.92 3df4J1 LYS 85 HA 0.09 0.13 0.66 -0.75 4.32 4.44 3df4J1 LYS 85 HB2 0.23 0.01 -0.02 -0.04 1.87 2.05 3df4J1 LYS 85 HB3 0.12 0.01 0.02 -0.04 1.79 1.91 3df4J1 LYS 85 HG2 0.03 0.20 -0.18 -0.04 1.46 1.47 3df4J1 LYS 85 HG3 -0.08 -0.15 -0.08 -0.04 1.46 1.11 3df4J1 LYS 85 HD2 0.09 0.02 -0.05 -0.04 1.69 1.71 3df4J1 LYS 85 HD3 0.06 0.05 -0.02 -0.04 1.68 1.72 3df4J1 LYS 85 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3df4J1 LYS 85 HE3 -0.02 -0.10 -0.01 -0.04 2.99 2.82 3df4J1 GLN 86 H 0.10 0.20 0.22 -0.55 8.47 8.45 3df4J1 GLN 86 HA 0.06 0.40 0.96 -0.75 4.36 5.03 3df4J1 GLN 86 HB2 -0.37 0.07 -0.16 -0.04 2.15 1.64 3df4J1 GLN 86 HB3 0.15 -0.04 -0.22 -0.04 2.02 1.87 3df4J1 GLN 86 HG2 0.13 0.01 0.04 -0.04 2.40 2.54 3df4J1 GLN 86 HG3 0.02 -0.03 -0.06 -0.04 2.39 2.28 3df4J1 GLN 86 HE21 0.24 -0.02 -0.04 -0.04 6.97 7.11 3df4J1 GLN 86 HE22 0.23 0.05 -0.03 -0.04 7.69 7.89 3df4J1 ALA 87 H -0.01 0.69 0.27 -0.55 8.40 8.80 3df4J1 ALA 87 HA 0.01 0.04 0.86 -0.75 4.34 4.50 3df4J1 ALA 87 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 3df4J1 THR 88 H 0.02 0.12 0.08 -0.55 8.28 7.96 3df4J1 THR 88 HA 0.05 0.05 0.34 -0.75 4.39 4.07 3df4J1 THR 88 HB 0.02 0.15 0.03 -0.04 4.32 4.47 3df4J1 THR 88 HG23 0.05 -0.05 -0.01 -0.04 1.22 1.17 3df4J1 PHE 89 H 0.25 -0.05 0.20 -0.55 8.34 8.19 3df4J1 PHE 89 HA 0.20 0.10 0.36 -0.75 4.62 4.52 3df4J1 PHE 89 HB2 0.08 -0.05 0.12 -0.04 3.15 3.26 3df4J1 PHE 89 HB3 0.05 0.12 0.13 -0.04 3.06 3.32 3df4J1 PHE 89 HD2 0.07 -0.02 -0.22 -0.04 7.28 7.07 3df4J1 PHE 89 HE2 0.06 0.06 -0.07 -0.04 7.38 7.39 3df4J1 PHE 89 HZ 0.05 0.09 -0.13 -0.04 7.32 7.28 3df4J1 GLU 90 H 0.21 0.19 -0.15 -0.55 8.60 8.30 3df4J1 GLU 90 HA 0.15 0.05 0.33 -0.75 4.29 4.06 3df4J1 GLU 90 HB2 0.06 0.32 0.14 -0.04 2.09 2.56 3df4J1 GLU 90 HB3 0.07 -0.09 -0.00 -0.04 1.99 1.93 3df4J1 GLU 90 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 3df4J1 GLU 90 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 3df4J1 GLU 91 H 0.09 0.11 -0.37 -0.55 8.60 7.88 3df4J1 GLU 91 HA 0.04 0.07 0.51 -0.75 4.29 4.16 3df4J1 GLU 91 HB2 0.04 0.04 0.07 -0.04 2.09 2.19 3df4J1 GLU 91 HB3 0.02 0.00 0.00 -0.04 1.99 1.98 3df4J1 GLU 91 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 3df4J1 GLU 91 HG3 0.04 -0.06 0.00 -0.04 2.34 2.28 3df4J1 MET 92 H 0.04 0.63 -0.09 -0.55 8.47 8.50 3df4J1 MET 92 HA -0.08 0.03 0.37 -0.75 4.52 4.09 3df4J1 MET 92 HB2 -0.12 -0.05 0.04 -0.04 2.15 1.99 3df4J1 MET 92 HB3 -0.33 -0.03 -0.10 -0.04 2.03 1.53 3df4J1 MET 92 HG2 -0.10 -0.05 -0.10 -0.04 2.63 2.35 3df4J1 MET 92 HG3 -0.27 0.01 -0.09 -0.04 2.56 2.16 3df4J1 MET 92 HE3 -0.81 -0.02 -0.07 -0.04 2.10 1.16 3df4J1 ILE 93 H 0.09 0.84 -0.02 -0.55 8.25 8.60 3df4J1 ILE 93 HA 0.01 -0.08 0.22 -0.75 4.18 3.58 3df4J1 ILE 93 HB 0.43 -0.02 0.01 -0.04 1.89 2.28 3df4J1 ILE 93 HG12 0.22 -0.01 -0.02 -0.04 1.49 1.64 3df4J1 ILE 93 HG13 0.12 0.03 0.07 -0.04 1.21 1.39 3df4J1 ILE 93 HG23 0.12 0.07 -0.19 -0.04 0.93 0.88 3df4J1 ILE 93 HD13 0.28 -0.03 -0.00 -0.04 0.88 1.08 3df4J1 ALA 94 H 0.03 0.21 -0.93 -0.55 8.40 7.16 3df4J1 ALA 94 HA 0.03 -0.02 0.43 -0.75 4.34 4.02 3df4J1 ALA 94 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3df4J1 ARG 95 H -0.01 0.24 0.08 -0.55 8.46 8.22 3df4J1 ARG 95 HA -0.01 0.03 0.74 -0.75 4.34 4.35 3df4J1 ARG 95 HB2 -0.03 -0.04 -0.03 -0.04 1.90 1.77 3df4J1 ARG 95 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 3df4J1 ARG 95 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 3df4J1 ARG 95 HG3 -0.03 0.17 0.21 -0.04 1.67 1.98 3df4J1 ARG 95 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3df4J1 ARG 95 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.08 3df4J1 ARG 96 H -0.02 0.08 0.15 -0.55 8.46 8.12 3df4J1 ARG 96 HA -0.02 -0.04 0.38 -0.75 4.34 3.91 3df4J1 ARG 96 HB2 -0.06 0.14 -0.15 -0.04 1.90 1.79 3df4J1 ARG 96 HB3 -0.06 -0.14 0.14 -0.04 1.80 1.71 3df4J1 ARG 96 HG2 -0.02 -0.01 0.08 -0.04 1.67 1.68 3df4J1 ARG 96 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.58 3df4J1 ARG 96 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.11 3df4J1 ARG 96 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.17 3df4J1 PRO 97 HA -0.09 0.13 0.29 -0.51 4.44 4.26 3df4J1 PRO 97 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 3df4J1 PRO 97 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 3df4J1 PRO 97 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 3df4J1 PRO 97 HG3 0.01 0.64 -0.12 -0.04 2.03 2.51 3df4J1 PRO 97 HD2 0.00 -0.02 0.15 -0.04 3.68 3.78 3df4J1 PRO 97 HD3 -0.01 0.09 -0.09 -0.04 3.65 3.60 3df4J1 GLU 98 H -0.02 0.13 -0.24 -0.55 8.60 7.93 3df4J1 GLU 98 HA -0.00 0.10 0.27 -0.75 4.29 3.91 3df4J1 GLU 98 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 3df4J1 GLU 98 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 3df4J1 GLU 98 HG2 -0.02 -0.17 -0.03 -0.04 2.34 2.08 3df4J1 GLU 98 HG3 0.02 0.33 -0.07 -0.04 2.34 2.58 3df4J1 ARG 99 H -0.07 0.30 -0.37 -0.55 8.46 7.76 3df4J1 ARG 99 HA -0.04 -0.04 0.34 -0.75 4.34 3.84 3df4J1 ARG 99 HB2 -0.23 0.11 -0.03 -0.04 1.90 1.71 3df4J1 ARG 99 HB3 -0.15 -0.04 0.02 -0.04 1.80 1.60 3df4J1 ARG 99 HG2 -0.06 -0.15 0.03 -0.04 1.67 1.44 3df4J1 ARG 99 HG3 -0.11 0.58 0.12 -0.04 1.67 2.22 3df4J1 ARG 99 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.07 3df4J1 ARG 99 HD3 -0.15 0.05 -0.01 -0.04 3.22 3.07 3df4J1 VAL 100 H -0.20 0.48 -0.29 -0.55 8.24 7.68 3df4J1 VAL 100 HA -0.33 -0.02 0.30 -0.75 4.13 3.32 3df4J1 VAL 100 HB -0.13 0.19 0.05 -0.04 2.12 2.19 3df4J1 VAL 100 HG13 -0.14 -0.03 -0.11 -0.04 0.97 0.65 3df4J1 VAL 100 HG23 -0.54 0.00 0.00 -0.04 0.95 0.38 3df4J1 ILE 101 H -0.03 0.56 -0.35 -0.55 8.25 7.88 3df4J1 ILE 101 HA 0.03 0.01 0.70 -0.75 4.18 4.17 3df4J1 ILE 101 HB 0.02 0.14 0.09 -0.04 1.89 2.10 3df4J1 ILE 101 HG12 0.01 0.15 -0.00 -0.04 1.49 1.61 3df4J1 ILE 101 HG13 0.03 -0.07 -0.02 -0.04 1.21 1.12 3df4J1 ILE 101 HG23 0.04 -0.04 -0.05 -0.04 0.93 0.83 3df4J1 ILE 101 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 3df4J1 GLU 102 H 0.04 0.46 0.10 -0.55 8.60 8.65 3df4J1 GLU 102 HA 0.34 0.10 0.34 -0.75 4.29 4.32 3df4J1 GLU 102 HB2 0.07 -0.05 0.16 -0.04 2.09 2.23 3df4J1 GLU 102 HB3 0.35 0.03 -0.04 -0.04 1.99 2.29 3df4J1 GLU 102 HG2 0.14 0.10 -0.09 -0.04 2.34 2.45 3df4J1 GLU 102 HG3 0.07 0.03 -0.27 -0.04 2.34 2.12 3df4J1 ILE 103 H -0.02 0.65 0.00 -0.55 8.25 8.33 3df4J1 ILE 103 HA -0.10 0.06 0.46 -0.75 4.18 3.85 3df4J1 ILE 103 HB -0.03 -0.00 0.03 -0.04 1.89 1.85 3df4J1 ILE 103 HG12 -0.10 -0.02 -0.12 -0.04 1.49 1.21 3df4J1 ILE 103 HG13 0.01 0.06 -0.15 -0.04 1.21 1.09 3df4J1 ILE 103 HG23 -0.11 0.04 0.00 -0.04 0.93 0.82 3df4J1 ILE 103 HD13 0.22 -0.02 -0.18 -0.04 0.88 0.85 3df4J1 ALA 104 H 0.03 0.20 -0.64 -0.55 8.40 7.45 3df4J1 ALA 104 HA 0.06 -0.00 0.41 -0.75 4.34 4.06 3df4J1 ALA 104 HB3 0.05 0.14 0.29 -0.04 1.41 1.85 3df4J1 VAL 105 H 0.08 0.55 -0.20 -0.55 8.24 8.12 3df4J1 VAL 105 HA 0.04 0.05 0.70 -0.75 4.13 4.17 3df4J1 VAL 105 HB 0.09 0.03 -0.08 -0.04 2.12 2.12 3df4J1 VAL 105 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 3df4J1 VAL 105 HG23 0.18 0.17 0.10 -0.04 0.95 1.36 3df4J1 LYS 106 H 0.04 0.65 0.10 -0.55 8.42 8.66 3df4J1 LYS 106 HA -0.07 0.01 0.34 -0.75 4.32 3.84 3df4J1 LYS 106 HB2 -0.43 0.08 0.05 -0.04 1.87 1.53 3df4J1 LYS 106 HB3 -0.14 -0.05 0.17 -0.04 1.79 1.73 3df4J1 LYS 106 HG2 -0.27 -0.07 -0.05 -0.04 1.46 1.02 3df4J1 LYS 106 HG3 -0.16 0.05 -0.14 -0.04 1.46 1.17 3df4J1 LYS 106 HD2 -0.95 -0.00 -0.01 -0.04 1.69 0.68 3df4J1 LYS 106 HD3 -0.37 -0.04 -0.02 -0.04 1.68 1.20 3df4J1 LYS 106 HE2 -0.12 0.07 0.00 -0.04 2.99 2.90 3df4J1 LYS 106 HE3 -0.12 0.05 0.08 -0.04 2.99 2.95 3df4J1 GLY 107 H -0.01 0.37 -0.51 -0.55 8.43 7.74 3df4J1 GLY 107 HA2 -0.01 0.07 0.50 -0.51 4.01 4.05 3df4J1 GLY 107 HA3 0.00 -0.04 0.22 -0.51 4.01 3.69 3df4J1 MET 108 H 0.02 0.10 -0.18 -0.55 8.47 7.85 3df4J1 MET 108 HA 0.01 -0.06 0.37 -0.75 4.52 4.08 3df4J1 MET 108 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 3df4J1 MET 108 HB3 0.01 -0.09 0.00 -0.04 2.03 1.91 3df4J1 MET 108 HG2 0.02 0.28 0.25 -0.04 2.63 3.14 3df4J1 MET 108 HG3 0.02 -0.15 -0.03 -0.04 2.56 2.36 3df4J1 MET 108 HE3 0.02 -0.07 -0.18 -0.04 2.10 1.83 3df4J1 LEU 109 H 0.01 0.71 -0.31 -0.55 8.37 8.25 3df4J1 LEU 109 HA 0.00 -0.05 0.35 -0.75 4.35 3.91 3df4J1 LEU 109 HB2 0.01 0.14 -0.01 -0.04 1.64 1.75 3df4J1 LEU 109 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 3df4J1 LEU 109 HG 0.05 0.04 -0.10 -0.04 1.64 1.59 3df4J1 LEU 109 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 3df4J1 LEU 109 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3df4J1 PRO 110 HA -0.00 0.08 0.64 -0.51 4.44 4.65 3df4J1 PRO 110 HB2 -0.00 -0.05 0.01 -0.04 2.28 2.19 3df4J1 PRO 110 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 3df4J1 PRO 110 HG2 -0.00 -0.12 0.09 -0.04 2.03 1.96 3df4J1 PRO 110 HG3 -0.01 0.07 0.05 -0.04 2.03 2.11 3df4J1 PRO 110 HD2 -0.00 0.06 0.18 -0.04 3.68 3.87 3df4J1 PRO 110 HD3 -0.01 0.15 0.15 -0.04 3.65 3.91 3df4J1 LYS 111 H -0.00 0.12 0.18 -0.55 8.42 8.16 3df4J1 LYS 111 HA -0.01 0.06 0.36 -0.75 4.32 3.98 3df4J1 LYS 111 HB2 -0.00 -0.00 -0.09 -0.04 1.87 1.74 3df4J1 LYS 111 HB3 -0.00 -0.23 0.30 -0.04 1.79 1.82 3df4J1 LYS 111 HG2 -0.00 0.01 0.09 -0.04 1.46 1.52 3df4J1 LYS 111 HG3 -0.00 0.05 0.13 -0.04 1.46 1.60 3df4J1 LYS 111 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3df4J1 LYS 111 HD3 0.00 0.03 0.02 -0.04 1.68 1.70 3df4J1 LYS 111 HE2 0.00 0.05 0.04 -0.04 2.99 3.04 3df4J1 LYS 111 HE3 0.00 -0.16 -0.28 -0.04 2.99 2.51 3df4J1 GLY 112 H -0.01 0.06 0.27 -0.55 8.43 8.21 3df4J1 GLY 112 HA2 -0.02 0.19 0.82 -0.51 4.01 4.49 3df4J1 GLY 112 HA3 -0.01 0.07 0.29 -0.51 4.01 3.84 3df4J1 PRO 113 HA 0.00 0.14 0.50 -0.51 4.44 4.57 3df4J1 PRO 113 HB2 0.00 0.10 0.02 -0.04 2.28 2.37 3df4J1 PRO 113 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 3df4J1 PRO 113 HG2 0.00 -0.04 0.14 -0.04 2.03 2.09 3df4J1 PRO 113 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 3df4J1 PRO 113 HD2 -0.00 -0.32 0.37 -0.04 3.68 3.69 3df4J1 PRO 113 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 3df4J1 LEU 114 H 0.01 0.03 -0.07 -0.55 8.37 7.79 3df4J1 LEU 114 HA 0.01 0.24 0.84 -0.75 4.35 4.68 3df4J1 LEU 114 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.57 3df4J1 LEU 114 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 3df4J1 LEU 114 HG -0.00 -0.01 -0.12 -0.04 1.64 1.46 3df4J1 LEU 114 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 3df4J1 LEU 114 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 3df4J1 GLY 115 H 0.00 0.02 -0.13 -0.55 8.43 7.77 3df4J1 GLY 115 HA2 0.01 0.06 0.33 -0.51 4.01 3.89 3df4J1 GLY 115 HA3 0.00 0.42 0.20 -0.51 4.01 4.12 3df4J1 ARG 116 H 0.01 0.29 -0.27 -0.55 8.46 7.93 3df4J1 ARG 116 HA 0.06 0.02 0.38 -0.75 4.34 4.05 3df4J1 ARG 116 HB2 -0.01 0.04 0.14 -0.04 1.90 2.04 3df4J1 ARG 116 HB3 0.02 0.09 -0.00 -0.04 1.80 1.86 3df4J1 ARG 116 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 3df4J1 ARG 116 HG3 0.06 -0.02 -0.09 -0.04 1.67 1.58 3df4J1 ARG 116 HD2 -0.03 -0.02 0.05 -0.04 3.22 3.18 3df4J1 ARG 116 HD3 -0.06 0.01 0.02 -0.04 3.22 3.15 3df4J1 ALA 117 H 0.02 0.15 -0.60 -0.55 8.40 7.43 3df4J1 ALA 117 HA 0.02 0.01 0.39 -0.75 4.34 4.01 3df4J1 ALA 117 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 3df4J1 MET 118 H 0.02 0.42 -0.51 -0.55 8.47 7.86 3df4J1 MET 118 HA -0.09 0.13 0.78 -0.75 4.52 4.58 3df4J1 MET 118 HB2 -0.00 0.10 0.16 -0.04 2.15 2.37 3df4J1 MET 118 HB3 -0.06 -0.02 -0.04 -0.04 2.03 1.87 3df4J1 MET 118 HG2 -0.06 -0.02 -0.06 -0.04 2.63 2.45 3df4J1 MET 118 HG3 -0.02 0.10 -0.18 -0.04 2.56 2.41 3df4J1 MET 118 HE3 -0.01 0.00 -0.32 -0.04 2.10 1.73 3df4J1 PHE 119 H 0.14 0.67 0.18 -0.55 8.34 8.78 3df4J1 PHE 119 HA -0.07 -0.01 0.38 -0.75 4.62 4.16 3df4J1 PHE 119 HB2 -0.04 0.00 0.06 -0.04 3.15 3.13 3df4J1 PHE 119 HB3 -0.04 0.05 0.16 -0.04 3.06 3.19 3df4J1 PHE 119 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 3df4J1 PHE 119 HE2 -0.03 -0.07 -0.01 -0.04 7.38 7.23 3df4J1 PHE 119 HZ -0.04 -0.12 -0.07 -0.04 7.32 7.04 3df4J1 ARG 120 H 0.06 0.35 -0.34 -0.55 8.46 7.98 3df4J1 ARG 120 HA -0.18 -0.02 0.29 -0.75 4.34 3.68 3df4J1 ARG 120 HB2 -0.01 -0.05 -0.04 -0.04 1.90 1.77 3df4J1 ARG 120 HB3 0.05 -0.06 0.05 -0.04 1.80 1.80 3df4J1 ARG 120 HG2 0.00 -0.05 -0.37 -0.04 1.67 1.22 3df4J1 ARG 120 HG3 -0.04 0.06 -0.14 -0.04 1.67 1.51 3df4J1 ARG 120 HD2 0.02 -0.05 0.13 -0.04 3.22 3.28 3df4J1 ARG 120 HD3 0.03 -0.08 -0.00 -0.04 3.22 3.12 3df4J1 LYS 121 H -0.22 0.49 -0.52 -0.55 8.42 7.62 3df4J1 LYS 121 HA -0.26 -0.04 0.41 -0.75 4.32 3.68 3df4J1 LYS 121 HB2 -0.38 0.20 0.16 -0.04 1.87 1.81 3df4J1 LYS 121 HB3 -0.71 -0.09 -0.04 -0.04 1.79 0.91 3df4J1 LYS 121 HG2 -0.88 -0.08 -0.01 -0.04 1.46 0.45 3df4J1 LYS 121 HG3 -0.37 0.08 0.07 -0.04 1.46 1.20 3df4J1 LYS 121 HD2 -1.33 -0.06 -0.20 -0.04 1.69 0.06 3df4J1 LYS 121 HD3 -0.70 -0.03 -0.04 -0.04 1.68 0.87 3df4J1 LYS 121 HE2 -0.26 -0.03 0.07 -0.04 2.99 2.73 3df4J1 LYS 121 HE3 -0.35 0.03 -0.01 -0.04 2.99 2.61 3df4J1 LEU 122 H -0.32 0.18 0.01 -0.55 8.37 7.69 3df4J1 LEU 122 HA -0.20 0.37 0.61 -0.75 4.35 4.37 3df4J1 LEU 122 HB2 -0.18 -0.02 0.16 -0.04 1.64 1.56 3df4J1 LEU 122 HB3 -0.37 0.09 0.19 -0.04 1.64 1.51 3df4J1 LEU 122 HG -0.10 -0.06 0.02 -0.04 1.64 1.47 3df4J1 LEU 122 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.80 3df4J1 LEU 122 HD23 -0.16 -0.04 -0.25 -0.04 0.89 0.40 3df4J1 LYS 123 H -0.07 0.11 0.40 -0.55 8.42 8.30 3df4J1 LYS 123 HA -0.15 0.23 0.84 -0.75 4.32 4.49 3df4J1 LYS 123 HB2 0.17 0.00 0.18 -0.04 1.87 2.18 3df4J1 LYS 123 HB3 0.05 -0.19 0.15 -0.04 1.79 1.76 3df4J1 LYS 123 HG2 0.64 -0.09 0.01 -0.04 1.46 1.98 3df4J1 LYS 123 HG3 0.08 -0.08 0.04 -0.04 1.46 1.46 3df4J1 LYS 123 HD2 -0.10 0.05 -0.85 -0.04 1.69 0.75 3df4J1 LYS 123 HD3 -0.03 0.10 -0.04 -0.04 1.68 1.67 3df4J1 LYS 123 HE2 0.17 -0.18 -0.02 -0.04 2.99 2.92 3df4J1 LYS 123 HE3 0.03 -0.08 -0.04 -0.04 2.99 2.86 3df4J1 VAL 124 H -0.24 0.07 0.05 -0.55 8.24 7.57 3df4J1 VAL 124 HA 0.03 0.01 0.62 -0.75 4.13 4.03 3df4J1 VAL 124 HB -0.01 0.09 0.04 -0.04 2.12 2.20 3df4J1 VAL 124 HG13 -0.02 0.03 -0.18 -0.04 0.97 0.76 3df4J1 VAL 124 HG23 -0.12 -0.12 -0.02 -0.04 0.95 0.65 3df4J1 TYR 125 H -0.15 0.02 0.12 -0.55 8.29 7.73 3df4J1 TYR 125 HA 0.03 -0.03 0.40 -0.75 4.56 4.20 3df4J1 TYR 125 HB2 0.06 0.45 0.17 -0.04 3.06 3.70 3df4J1 TYR 125 HB3 0.04 -0.08 0.12 -0.04 2.98 3.02 3df4J1 TYR 125 HD2 0.07 0.12 -0.02 -0.04 7.15 7.28 3df4J1 TYR 125 HE2 0.09 0.05 0.03 -0.04 6.85 6.98 3df4J1 ALA 126 H 0.20 0.08 0.14 -0.55 8.40 8.27 3df4J1 ALA 126 HA 0.07 0.07 0.56 -0.75 4.34 4.28 3df4J1 ALA 126 HB3 0.06 -0.01 0.15 -0.04 1.41 1.57 3df4J1 GLY 127 H 0.06 0.13 -0.05 -0.55 8.43 8.02 3df4J1 GLY 127 HA2 0.06 -0.11 0.30 -0.51 4.01 3.75 3df4J1 GLY 127 HA3 0.04 0.09 0.35 -0.51 4.01 3.98 3df4J1 ASN 128 H 0.04 -0.05 0.01 -0.55 8.53 7.99 3df4J1 ASN 128 HA 0.02 -0.04 0.33 -0.75 4.76 4.33 3df4J1 ASN 128 HB2 0.02 0.07 -0.33 -0.04 2.88 2.60 3df4J1 ASN 128 HB3 0.01 0.07 0.27 -0.04 2.79 3.10 3df4J1 ASN 128 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 3df4J1 ASN 128 HD22 0.02 0.04 -0.06 -0.04 7.74 7.69 3df4J1 GLU 129 H -0.00 0.05 -0.18 -0.55 8.60 7.92 3df4J1 GLU 129 HA -0.02 0.01 0.36 -0.75 4.29 3.88 3df4J1 GLU 129 HB2 -0.10 -0.03 0.00 -0.04 2.09 1.92 3df4J1 GLU 129 HB3 -0.04 0.31 0.39 -0.04 1.99 2.60 3df4J1 GLU 129 HG2 -0.01 0.08 -0.76 -0.04 2.34 1.60 3df4J1 GLU 129 HG3 -0.07 -0.13 -0.04 -0.04 2.34 2.06 3df4J1 HIS 130 H 0.02 0.26 0.16 -0.55 8.41 8.30 3df4J1 HIS 130 HA -1.36 0.20 0.91 -0.75 4.63 3.63 3df4J1 HIS 130 HB2 -0.25 0.05 0.06 -0.04 3.26 3.08 3df4J1 HIS 130 HB3 -0.22 0.08 -0.08 -0.04 3.20 2.93 3df4J1 HIS 130 HD2 -0.09 -0.10 0.09 -0.04 6.97 6.82 3df4J1 HIS 130 HE1 0.02 0.12 -0.18 -0.04 7.75 7.66 3df4J1 ASN 131 H -0.61 0.23 0.10 -0.55 8.53 7.71 3df4J1 ASN 131 HA -0.33 0.17 0.75 -0.75 4.76 4.60 3df4J1 ASN 131 HB2 -0.15 0.05 0.12 -0.04 2.88 2.86 3df4J1 ASN 131 HB3 -0.14 0.04 0.20 -0.04 2.79 2.85 3df4J1 ASN 131 HD21 -0.02 0.02 0.00 -0.04 7.03 6.99 3df4J1 ASN 131 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 3df4J1 HIS 132 H -0.40 0.11 -0.55 -0.55 8.41 7.03 3df4J1 HIS 132 HA -0.17 0.25 0.78 -0.75 4.63 4.74 3df4J1 HIS 132 HB2 0.36 0.02 -0.03 -0.04 3.26 3.57 3df4J1 HIS 132 HB3 -0.44 0.06 0.12 -0.04 3.20 2.90 3df4J1 HIS 132 HD2 0.65 0.03 -0.03 -0.04 6.97 7.58 3df4J1 HIS 132 HE1 0.24 0.05 -0.04 -0.04 7.75 7.95 3df4J1 ALA 133 H -0.39 0.16 -0.26 -0.55 8.40 7.37 3df4J1 ALA 133 HA -0.10 0.06 0.34 -0.75 4.34 3.90 3df4J1 ALA 133 HB3 -0.19 0.03 0.05 -0.04 1.41 1.26 3df4J1 ALA 134 H -0.15 0.10 -0.41 -0.55 8.40 7.39 3df4J1 ALA 134 HA -0.12 0.04 0.30 -0.75 4.34 3.81 3df4J1 ALA 134 HB3 -0.12 0.01 0.03 -0.04 1.41 1.28 3df4J1 GLN 135 H -0.29 0.74 -0.45 -0.55 8.47 7.93 3df4J1 GLN 135 HA -0.38 0.12 0.72 -0.75 4.36 4.07 3df4J1 GLN 135 HB2 -0.90 0.12 0.08 -0.04 2.15 1.40 3df4J1 GLN 135 HB3 -1.27 -0.05 0.00 -0.04 2.02 0.66 3df4J1 GLN 135 HG2 -2.38 0.00 0.01 -0.04 2.40 -0.02 3df4J1 GLN 135 HG3 -0.86 0.01 -0.02 -0.04 2.39 1.49 3df4J1 GLN 135 HE21 -0.21 -0.06 -0.13 -0.04 6.97 6.53 3df4J1 GLN 135 HE22 -0.31 0.10 -0.25 -0.04 7.69 7.19 3df4J1 GLN 136 H -0.13 0.39 -0.01 -0.55 8.47 8.17 3df4J1 GLN 136 HA -0.02 -0.03 0.30 -0.75 4.36 3.86 3df4J1 GLN 136 HB2 -0.06 0.13 0.07 -0.04 2.15 2.24 3df4J1 GLN 136 HB3 -0.03 -0.09 0.10 -0.04 2.02 1.96 3df4J1 GLN 136 HG2 -0.06 -0.03 -0.04 -0.04 2.40 2.23 3df4J1 GLN 136 HG3 -0.10 0.05 -0.50 -0.04 2.39 1.80 3df4J1 GLN 136 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.80 3df4J1 GLN 136 HE22 -0.06 -0.00 -0.06 -0.04 7.69 7.53 3df4J1 PRO 137 HA 0.05 0.10 0.27 -0.51 4.44 4.35 3df4J1 PRO 137 HB2 0.18 -0.04 -0.34 -0.04 2.28 2.04 3df4J1 PRO 137 HB3 0.32 -0.00 -0.39 -0.04 2.02 1.91 3df4J1 PRO 137 HG2 0.33 0.01 -0.12 -0.04 2.03 2.20 3df4J1 PRO 137 HG3 0.12 0.07 -0.17 -0.04 2.03 2.01 3df4J1 PRO 137 HD2 0.16 0.00 -0.03 -0.04 3.68 3.77 3df4J1 PRO 137 HD3 -0.10 0.00 -0.18 -0.04 3.65 3.33 3df4J1 GLN 138 H -0.09 0.24 0.16 -0.55 8.47 8.23 3df4J1 GLN 138 HA 0.04 0.02 0.45 -0.75 4.36 4.11 3df4J1 GLN 138 HB2 0.07 0.08 0.10 -0.04 2.15 2.37 3df4J1 GLN 138 HB3 0.07 -0.09 0.16 -0.04 2.02 2.11 3df4J1 GLN 138 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.42 3df4J1 GLN 138 HG3 -0.09 0.05 0.18 -0.04 2.39 2.50 3df4J1 GLN 138 HE21 -0.00 -0.03 0.03 -0.04 6.97 6.92 3df4J1 GLN 138 HE22 -0.04 0.03 0.06 -0.04 7.69 7.70 3df4J1 VAL 139 H 0.08 0.03 0.16 -0.55 8.24 7.96 3df4J1 VAL 139 HA 0.09 0.26 0.54 -0.75 4.13 4.26 3df4J1 VAL 139 HB 0.05 -0.09 0.16 -0.04 2.12 2.19 3df4J1 VAL 139 HG13 0.04 0.01 0.07 -0.04 0.97 1.05 3df4J1 VAL 139 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 3df4J1 LEU 140 H 0.05 0.21 0.14 -0.55 8.37 8.22 3df4J1 LEU 140 HA 0.01 0.05 0.40 -0.75 4.35 4.06 3df4J1 LEU 140 HB2 0.08 0.26 -0.47 -0.04 1.64 1.46 3df4J1 LEU 140 HB3 -0.01 -0.12 -0.22 -0.04 1.64 1.24 3df4J1 LEU 140 HG -0.17 0.02 0.02 -0.04 1.64 1.47 3df4J1 LEU 140 HD13 -0.72 0.01 -0.16 -0.04 0.93 0.02 3df4J1 LEU 140 HD23 -0.11 -0.02 -0.30 -0.04 0.89 0.42 3df4J1 ASP 141 H -0.02 0.23 0.09 -0.55 8.40 8.16 3df4J1 ASP 141 HA 0.00 0.06 0.84 -0.75 4.63 4.78 3df4J1 ASP 141 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 3df4J1 ASP 141 HB3 -0.00 -0.00 0.02 -0.04 2.70 2.68 3df4J1 ILE 142 H -0.00 0.10 0.08 -0.55 8.25 7.88 3df4J1 ILE 142 HA -0.00 -0.04 0.17 -0.75 4.18 3.55 3df4J1 ILE 142 HB -0.01 0.25 0.00 -0.04 1.89 2.09 3df4J1 ILE 142 HG12 0.00 -0.06 -0.02 -0.04 1.49 1.36 3df4J1 ILE 142 HG13 -0.00 -0.11 -0.33 -0.04 1.21 0.73 3df4J1 ILE 142 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.88 3df4J1 ILE 142 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.79