============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 8.794 22.628 12.366 -99.200 -91.000 PHE 3 1.000 2.435 19.873 17.555 -99.200 -91.000 PHE 6 1.000 10.585 9.034 18.153 -99.200 -91.000 TRP 14 1.040 14.290 7.361 21.520 -99.200 -91.000 TRP6 14 1.020 15.849 8.997 20.854 -99.200 -91.000 TYR 50 0.840 16.540 19.110 6.838 -99.200 -91.000 TYR 59 0.840 24.399 3.829 18.295 -99.200 -91.000 TYR 63 0.840 15.426 15.993 11.533 -99.200 -91.000 PHE 73 1.000 7.014 9.836 10.818 -99.200 -91.000 TYR 86 0.840 22.325 7.633 6.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khaA1 ALA 2 HA 0.00 0.18 0.24 -0.75 4.34 4.00 3khaA1 ALA 2 HB3 -0.08 -0.05 -0.01 -0.04 1.41 1.23 3khaA1 TYR 3 H 0.29 0.39 0.13 -0.55 8.29 8.55 3khaA1 TYR 3 HA -0.19 0.08 0.37 -0.75 4.56 4.07 3khaA1 TYR 3 HB2 -0.11 0.03 0.04 -0.04 3.06 2.98 3khaA1 TYR 3 HB3 -0.05 -0.08 -0.15 -0.04 2.98 2.66 3khaA1 TYR 3 HD2 -0.03 0.07 -0.27 -0.04 7.15 6.88 3khaA1 TYR 3 HE2 -0.01 -0.07 -0.09 -0.04 6.85 6.64 3khaA1 PHE 4 H 0.11 0.45 0.37 -0.55 8.34 8.73 3khaA1 PHE 4 HA 0.02 0.17 0.74 -0.75 4.62 4.79 3khaA1 PHE 4 HB2 0.04 -0.05 0.11 -0.04 3.15 3.20 3khaA1 PHE 4 HB3 0.03 -0.07 0.11 -0.04 3.06 3.09 3khaA1 PHE 4 HD2 -0.01 0.14 0.13 -0.04 7.28 7.50 3khaA1 PHE 4 HE2 -0.02 -0.03 0.03 -0.04 7.38 7.32 3khaA1 PHE 4 HZ -0.02 -0.05 0.02 -0.04 7.32 7.22 3khaA1 LEU 5 H 0.21 0.23 0.17 -0.55 8.37 8.44 3khaA1 LEU 5 HA -0.02 0.28 0.98 -0.75 4.35 4.84 3khaA1 LEU 5 HB2 0.02 0.04 -0.02 -0.04 1.64 1.64 3khaA1 LEU 5 HB3 0.06 -0.05 0.10 -0.04 1.64 1.70 3khaA1 LEU 5 HG -0.13 0.03 -0.05 -0.04 1.64 1.44 3khaA1 LEU 5 HD13 0.07 -0.03 -0.11 -0.04 0.93 0.82 3khaA1 LEU 5 HD23 -0.33 0.03 0.04 -0.04 0.89 0.59 3khaA1 ASP 6 H -0.00 0.63 0.27 -0.55 8.40 8.74 3khaA1 ASP 6 HA 0.15 0.17 0.75 -0.75 4.63 4.95 3khaA1 ASP 6 HB2 0.18 0.01 -0.16 -0.04 2.71 2.70 3khaA1 ASP 6 HB3 0.48 -0.06 -0.09 -0.04 2.70 3.00 3khaA1 PHE 7 H 0.23 0.18 0.13 -0.55 8.34 8.32 3khaA1 PHE 7 HA -0.43 0.25 1.16 -0.75 4.62 4.85 3khaA1 PHE 7 HB2 -0.11 -0.03 0.01 -0.04 3.15 2.99 3khaA1 PHE 7 HB3 -0.14 0.06 -0.06 -0.04 3.06 2.87 3khaA1 PHE 7 HD2 -0.17 -0.07 -0.40 -0.04 7.28 6.60 3khaA1 PHE 7 HE2 -0.44 0.02 -0.14 -0.04 7.38 6.78 3khaA1 PHE 7 HZ -1.37 0.01 -0.09 -0.04 7.32 5.83 3khaA1 ASP 8 H -0.42 0.66 0.26 -0.55 8.40 8.36 3khaA1 ASP 8 HA 0.29 0.14 0.73 -0.75 4.63 5.03 3khaA1 ASP 8 HB2 -0.09 0.11 0.20 -0.04 2.71 2.89 3khaA1 ASP 8 HB3 -0.05 -0.04 0.20 -0.04 2.70 2.77 3khaA1 GLU 9 H 0.15 0.25 0.15 -0.55 8.60 8.59 3khaA1 GLU 9 HA 0.07 0.10 0.29 -0.75 4.29 4.00 3khaA1 GLU 9 HB2 0.08 0.01 0.19 -0.04 2.09 2.33 3khaA1 GLU 9 HB3 0.06 0.04 -0.03 -0.04 1.99 2.01 3khaA1 GLU 9 HG2 0.06 0.01 0.07 -0.04 2.34 2.44 3khaA1 GLU 9 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 3khaA1 ARG 10 H 0.08 0.15 -0.13 -0.55 8.46 8.01 3khaA1 ARG 10 HA 0.05 0.09 0.42 -0.75 4.34 4.15 3khaA1 ARG 10 HB2 0.06 0.09 0.00 -0.04 1.90 2.01 3khaA1 ARG 10 HB3 0.05 0.02 0.09 -0.04 1.80 1.92 3khaA1 ARG 10 HG2 0.05 -0.01 0.04 -0.04 1.67 1.72 3khaA1 ARG 10 HG3 0.07 -0.02 0.08 -0.04 1.67 1.76 3khaA1 ARG 10 HD2 0.05 0.05 0.02 -0.04 3.22 3.30 3khaA1 ARG 10 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 3khaA1 ALA 11 H 0.08 0.23 -0.51 -0.55 8.40 7.66 3khaA1 ALA 11 HA 0.12 0.00 0.36 -0.75 4.34 4.08 3khaA1 ALA 11 HB3 0.05 0.07 -0.21 -0.04 1.41 1.28 3khaA1 LEU 12 H 0.12 0.56 -0.09 -0.55 8.37 8.42 3khaA1 LEU 12 HA -0.24 0.07 0.50 -0.75 4.35 3.93 3khaA1 LEU 12 HB2 -0.11 -0.02 0.01 -0.04 1.64 1.48 3khaA1 LEU 12 HB3 -0.05 0.09 0.02 -0.04 1.64 1.66 3khaA1 LEU 12 HG -0.17 0.01 -0.07 -0.04 1.64 1.37 3khaA1 LEU 12 HD13 -0.67 -0.01 0.07 -0.04 0.93 0.28 3khaA1 LEU 12 HD23 -0.37 -0.00 -0.03 -0.04 0.89 0.44 3khaA1 LYS 13 H 0.06 0.31 -0.37 -0.55 8.42 7.86 3khaA1 LYS 13 HA 0.04 0.07 0.52 -0.75 4.32 4.19 3khaA1 LYS 13 HB2 0.05 0.14 0.18 -0.04 1.87 2.20 3khaA1 LYS 13 HB3 0.04 -0.03 0.03 -0.04 1.79 1.78 3khaA1 LYS 13 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 3khaA1 LYS 13 HG3 0.03 0.08 0.05 -0.04 1.46 1.58 3khaA1 LYS 13 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3khaA1 LYS 13 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 3khaA1 LYS 13 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 3khaA1 LYS 13 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 3khaA1 GLU 14 H 0.11 0.46 -0.00 -0.55 8.60 8.62 3khaA1 GLU 14 HA 0.07 0.02 0.41 -0.75 4.29 4.04 3khaA1 GLU 14 HB2 0.14 0.06 0.03 -0.04 2.09 2.27 3khaA1 GLU 14 HB3 0.08 -0.04 0.17 -0.04 1.99 2.16 3khaA1 GLU 14 HG2 0.07 -0.05 0.12 -0.04 2.34 2.44 3khaA1 GLU 14 HG3 0.11 0.18 0.32 -0.04 2.34 2.90 3khaA1 TRP 15 H 0.28 0.30 -0.62 -0.55 7.97 7.38 3khaA1 TRP 15 HA 0.03 -0.02 0.39 -0.75 4.62 4.27 3khaA1 TRP 15 HB2 0.17 0.00 0.04 -0.04 3.23 3.40 3khaA1 TRP 15 HB3 -0.09 0.16 0.09 -0.04 3.23 3.35 3khaA1 TRP 15 HD1 -0.16 0.04 -0.20 -0.04 7.22 6.86 3khaA1 TRP 15 HE1 -0.04 -0.00 -0.06 -0.04 10.20 10.05 3khaA1 TRP 15 HE3 0.13 -0.03 -0.08 -0.04 7.59 7.57 3khaA1 TRP 15 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 3khaA1 TRP 15 HZ3 0.05 -0.07 -0.14 -0.04 7.13 6.94 3khaA1 TRP 15 HH2 0.03 -0.07 -0.29 -0.04 7.19 6.82 3khaA1 ARG 16 H 0.12 0.32 -0.28 -0.55 8.46 8.07 3khaA1 ARG 16 HA -0.05 0.05 0.55 -0.75 4.34 4.14 3khaA1 ARG 16 HB2 0.02 0.17 0.25 -0.04 1.90 2.30 3khaA1 ARG 16 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.72 3khaA1 ARG 16 HG2 0.04 0.19 0.09 -0.04 1.67 1.96 3khaA1 ARG 16 HG3 0.02 -0.06 0.03 -0.04 1.67 1.61 3khaA1 ARG 16 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 3khaA1 ARG 16 HD3 0.14 -0.03 -0.12 -0.04 3.22 3.17 3khaA1 LYS 17 H -0.00 0.39 -0.03 -0.55 8.42 8.22 3khaA1 LYS 17 HA -0.04 0.03 0.26 -0.75 4.32 3.82 3khaA1 LYS 17 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 3khaA1 LYS 17 HB3 -0.00 -0.06 0.16 -0.04 1.79 1.85 3khaA1 LYS 17 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 3khaA1 LYS 17 HG3 0.02 0.21 0.07 -0.04 1.46 1.71 3khaA1 LYS 17 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3khaA1 LYS 17 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 3khaA1 LYS 17 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3khaA1 LYS 17 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3khaA1 LEU 18 H -0.18 0.36 -1.37 -0.55 8.37 6.63 3khaA1 LEU 18 HA -0.17 -0.00 0.68 -0.75 4.35 4.11 3khaA1 LEU 18 HB2 -0.45 0.45 -0.02 -0.04 1.64 1.58 3khaA1 LEU 18 HB3 -0.49 -0.12 -0.15 -0.04 1.64 0.84 3khaA1 LEU 18 HG -0.46 -0.17 -0.08 -0.04 1.64 0.88 3khaA1 LEU 18 HD13 -0.01 0.16 -0.13 -0.04 0.93 0.91 3khaA1 LEU 18 HD23 -0.42 -0.03 -0.08 -0.04 0.89 0.32 3khaA1 GLY 19 H -0.23 0.08 0.14 -0.55 8.43 7.88 3khaA1 GLY 19 HA2 -0.12 0.11 0.45 -0.51 4.01 3.95 3khaA1 GLY 19 HA3 -0.14 -0.03 0.36 -0.51 4.01 3.68 3khaA1 SER 20 H -0.11 0.19 0.20 -0.55 8.46 8.19 3khaA1 SER 20 HA -0.15 0.15 0.31 -0.75 4.49 4.04 3khaA1 SER 20 HB2 -0.07 -0.05 0.06 -0.04 3.95 3.85 3khaA1 SER 20 HB3 -0.07 0.06 0.06 -0.04 3.93 3.94 3khaA1 THR 21 H -0.09 0.06 -0.21 -0.55 8.28 7.49 3khaA1 THR 21 HA -0.07 0.11 0.43 -0.75 4.39 4.11 3khaA1 THR 21 HB -0.05 0.06 0.02 -0.04 4.32 4.30 3khaA1 THR 21 HG23 -0.04 0.02 0.04 -0.04 1.22 1.19 3khaA1 VAL 22 H -0.18 0.03 -0.10 -0.55 8.24 7.44 3khaA1 VAL 22 HA -0.19 -0.01 0.39 -0.75 4.13 3.57 3khaA1 VAL 22 HB -0.46 0.04 0.15 -0.04 2.12 1.81 3khaA1 VAL 22 HG13 -0.79 0.01 -0.19 -0.04 0.97 -0.04 3khaA1 VAL 22 HG23 -0.38 -0.01 0.06 -0.04 0.95 0.58 3khaA1 ARG 23 H -0.35 0.98 -0.19 -0.55 8.46 8.36 3khaA1 ARG 23 HA -0.81 -0.03 0.30 -0.75 4.34 3.04 3khaA1 ARG 23 HB2 -0.57 0.06 -0.15 -0.04 1.90 1.20 3khaA1 ARG 23 HB3 -0.34 0.04 -0.07 -0.04 1.80 1.39 3khaA1 ARG 23 HG2 -0.37 -0.06 -0.12 -0.04 1.67 1.09 3khaA1 ARG 23 HG3 -1.74 -0.06 0.05 -0.04 1.67 -0.11 3khaA1 ARG 23 HD2 -0.32 -0.09 -0.02 -0.04 3.22 2.75 3khaA1 ARG 23 HD3 -0.71 0.37 0.11 -0.04 3.22 2.94 3khaA1 GLU 24 H -0.16 0.51 -0.51 -0.55 8.60 7.89 3khaA1 GLU 24 HA -0.01 0.06 0.61 -0.75 4.29 4.20 3khaA1 GLU 24 HB2 -0.06 0.17 0.22 -0.04 2.09 2.38 3khaA1 GLU 24 HB3 -0.02 -0.08 0.06 -0.04 1.99 1.91 3khaA1 GLU 24 HG2 -0.07 0.04 -0.01 -0.04 2.34 2.26 3khaA1 GLU 24 HG3 -0.04 -0.07 -0.01 -0.04 2.34 2.18 3khaA1 GLN 25 H -0.08 0.42 0.04 -0.55 8.47 8.30 3khaA1 GLN 25 HA 0.01 0.09 0.60 -0.75 4.36 4.30 3khaA1 GLN 25 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.12 3khaA1 GLN 25 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 3khaA1 GLN 25 HG2 -0.05 0.21 0.09 -0.04 2.40 2.61 3khaA1 GLN 25 HG3 -0.07 -0.13 -0.04 -0.04 2.39 2.11 3khaA1 GLN 25 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 3khaA1 GLN 25 HE22 -0.05 -0.14 -0.25 -0.04 7.69 7.22 3khaA1 LEU 26 H -0.04 0.58 0.04 -0.55 8.37 8.41 3khaA1 LEU 26 HA 0.13 0.02 0.40 -0.75 4.35 4.14 3khaA1 LEU 26 HB2 -0.07 0.21 0.06 -0.04 1.64 1.80 3khaA1 LEU 26 HB3 0.27 0.11 -0.09 -0.04 1.64 1.89 3khaA1 LEU 26 HG 0.42 0.00 -0.11 -0.04 1.64 1.92 3khaA1 LEU 26 HD13 0.13 -0.02 -0.16 -0.04 0.93 0.84 3khaA1 LEU 26 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 3khaA1 LYS 27 H 0.16 0.33 -0.45 -0.55 8.42 7.89 3khaA1 LYS 27 HA 0.40 0.00 0.31 -0.75 4.32 4.28 3khaA1 LYS 27 HB2 0.29 0.35 0.24 -0.04 1.87 2.72 3khaA1 LYS 27 HB3 0.13 0.10 0.16 -0.04 1.79 2.13 3khaA1 LYS 27 HG2 0.14 -0.05 -0.13 -0.04 1.46 1.38 3khaA1 LYS 27 HG3 0.30 -0.02 0.01 -0.04 1.46 1.71 3khaA1 LYS 27 HD2 0.12 0.02 0.00 -0.04 1.69 1.78 3khaA1 LYS 27 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.68 3khaA1 LYS 27 HE2 0.09 -0.01 -0.04 -0.04 2.99 2.99 3khaA1 LYS 27 HE3 0.16 0.00 -0.03 -0.04 2.99 3.08 3khaA1 LYS 28 H 0.08 0.46 -0.23 -0.55 8.42 8.17 3khaA1 LYS 28 HA 0.04 0.02 0.34 -0.75 4.32 3.97 3khaA1 LYS 28 HB2 0.03 0.03 0.16 -0.04 1.87 2.05 3khaA1 LYS 28 HB3 0.04 0.14 0.16 -0.04 1.79 2.09 3khaA1 LYS 28 HG2 0.02 -0.01 -0.37 -0.04 1.46 1.07 3khaA1 LYS 28 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 3khaA1 LYS 28 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 3khaA1 LYS 28 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 3khaA1 LYS 28 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3khaA1 LYS 28 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3khaA1 LYS 29 H 0.07 0.35 -0.36 -0.55 8.42 7.92 3khaA1 LYS 29 HA 0.02 0.02 0.37 -0.75 4.32 3.98 3khaA1 LYS 29 HB2 0.08 0.09 0.09 -0.04 1.87 2.09 3khaA1 LYS 29 HB3 0.06 -0.04 -0.02 -0.04 1.79 1.74 3khaA1 LYS 29 HG2 0.04 -0.03 0.01 -0.04 1.46 1.43 3khaA1 LYS 29 HG3 0.05 0.10 0.05 -0.04 1.46 1.61 3khaA1 LYS 29 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.61 3khaA1 LYS 29 HD3 0.07 -0.06 -0.01 -0.04 1.68 1.63 3khaA1 LYS 29 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 3khaA1 LYS 29 HE3 0.04 -0.04 0.00 -0.04 2.99 2.95 3khaA1 LEU 30 H 0.08 0.67 -0.08 -0.55 8.37 8.48 3khaA1 LEU 30 HA -0.10 -0.01 0.44 -0.75 4.35 3.93 3khaA1 LEU 30 HB2 0.06 0.15 0.08 -0.04 1.64 1.89 3khaA1 LEU 30 HB3 -0.05 0.05 -0.06 -0.04 1.64 1.53 3khaA1 LEU 30 HG -0.14 -0.06 -0.06 -0.04 1.64 1.33 3khaA1 LEU 30 HD13 -0.46 -0.01 -0.09 -0.04 0.93 0.32 3khaA1 LEU 30 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.51 3khaA1 VAL 31 H 0.01 0.57 -0.27 -0.55 8.24 8.00 3khaA1 VAL 31 HA -0.04 0.02 0.34 -0.75 4.13 3.69 3khaA1 VAL 31 HB 0.01 0.21 0.19 -0.04 2.12 2.49 3khaA1 VAL 31 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.80 3khaA1 VAL 31 HG23 0.02 0.03 0.00 -0.04 0.95 0.96 3khaA1 GLU 32 H -0.01 0.47 -0.02 -0.55 8.60 8.50 3khaA1 GLU 32 HA -0.03 -0.00 0.44 -0.75 4.29 3.94 3khaA1 GLU 32 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 3khaA1 GLU 32 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 3khaA1 GLU 32 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 3khaA1 GLU 32 HG3 -0.00 0.13 0.09 -0.04 2.34 2.52 3khaA1 VAL 33 H -0.08 0.44 -0.47 -0.55 8.24 7.57 3khaA1 VAL 33 HA -0.13 0.03 0.27 -0.75 4.13 3.55 3khaA1 VAL 33 HB -0.25 0.13 0.16 -0.04 2.12 2.12 3khaA1 VAL 33 HG13 -0.70 -0.04 -0.21 -0.04 0.97 -0.02 3khaA1 VAL 33 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.82 3khaA1 LEU 34 H -0.13 0.50 -0.18 -0.55 8.37 8.01 3khaA1 LEU 34 HA -0.15 -0.06 0.15 -0.75 4.35 3.53 3khaA1 LEU 34 HB2 -0.06 0.07 0.03 -0.04 1.64 1.63 3khaA1 LEU 34 HB3 -0.05 0.13 -0.04 -0.04 1.64 1.64 3khaA1 LEU 34 HG -0.15 0.25 0.05 -0.04 1.64 1.75 3khaA1 LEU 34 HD13 -0.06 -0.03 -0.09 -0.04 0.93 0.71 3khaA1 LEU 34 HD23 -0.14 -0.01 -0.18 -0.04 0.89 0.51 3khaA1 GLU 35 H -0.06 0.28 -0.36 -0.55 8.60 7.91 3khaA1 GLU 35 HA -0.01 0.03 0.57 -0.75 4.29 4.12 3khaA1 GLU 35 HB2 -0.03 0.20 0.09 -0.04 2.09 2.31 3khaA1 GLU 35 HB3 -0.02 -0.08 0.04 -0.04 1.99 1.89 3khaA1 GLU 35 HG2 -0.03 0.11 0.04 -0.04 2.34 2.42 3khaA1 GLU 35 HG3 -0.02 -0.09 0.02 -0.04 2.34 2.21 3khaA1 SER 36 H -0.09 0.49 -0.32 -0.55 8.46 7.99 3khaA1 SER 36 HA -0.05 0.05 0.48 -0.75 4.49 4.21 3khaA1 SER 36 HB2 -0.01 0.13 -0.05 -0.04 3.95 3.99 3khaA1 SER 36 HB3 -0.04 -0.05 -0.07 -0.04 3.93 3.73 3khaA1 PRO 37 HA -0.26 0.09 0.07 -0.51 4.44 3.82 3khaA1 PRO 37 HB2 -0.37 -0.06 -0.16 -0.04 2.28 1.65 3khaA1 PRO 37 HB3 -0.48 -0.01 -0.09 -0.04 2.02 1.40 3khaA1 PRO 37 HG2 -1.58 -0.05 -0.06 -0.04 2.03 0.29 3khaA1 PRO 37 HG3 -0.80 0.13 -0.06 -0.04 2.03 1.26 3khaA1 PRO 37 HD2 -0.46 -0.03 0.05 -0.04 3.68 3.20 3khaA1 PRO 37 HD3 -0.36 0.25 0.07 -0.04 3.65 3.57 3khaA1 ARG 38 H -0.24 0.15 -0.25 -0.55 8.46 7.56 3khaA1 ARG 38 HA -0.98 0.13 0.63 -0.75 4.34 3.36 3khaA1 ARG 38 HB2 -0.06 0.01 0.14 -0.04 1.90 1.95 3khaA1 ARG 38 HB3 0.03 -0.01 0.01 -0.04 1.80 1.80 3khaA1 ARG 38 HG2 -0.13 0.02 -0.10 -0.04 1.67 1.42 3khaA1 ARG 38 HG3 -0.11 0.01 -0.01 -0.04 1.67 1.52 3khaA1 ARG 38 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 3khaA1 ARG 38 HD3 0.06 0.00 -0.00 -0.04 3.22 3.24 3khaA1 ILE 39 H -0.44 0.45 -0.00 -0.55 8.25 7.70 3khaA1 ILE 39 HA -0.00 0.13 0.81 -0.75 4.18 4.36 3khaA1 ILE 39 HB 0.03 0.04 0.11 -0.04 1.89 2.04 3khaA1 ILE 39 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.36 3khaA1 ILE 39 HG13 -0.08 0.12 -0.35 -0.04 1.21 0.86 3khaA1 ILE 39 HG23 0.05 -0.05 -0.10 -0.04 0.93 0.78 3khaA1 ILE 39 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 3khaA1 GLU 40 H 0.07 0.23 0.06 -0.55 8.60 8.42 3khaA1 GLU 40 HA 0.19 0.10 0.23 -0.75 4.29 4.06 3khaA1 GLU 40 HB2 0.07 0.06 0.09 -0.04 2.09 2.26 3khaA1 GLU 40 HB3 0.05 -0.03 0.12 -0.04 1.99 2.09 3khaA1 GLU 40 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 3khaA1 GLU 40 HG3 0.03 0.02 -0.17 -0.04 2.34 2.17 3khaA1 ALA 41 H 0.06 0.07 -0.14 -0.55 8.40 7.84 3khaA1 ALA 41 HA 0.03 0.07 0.33 -0.75 4.34 4.01 3khaA1 ALA 41 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 3khaA1 ASN 42 H 0.13 0.40 -0.73 -0.55 8.53 7.79 3khaA1 ASN 42 HA 0.05 0.16 0.90 -0.75 4.76 5.11 3khaA1 ASN 42 HB2 0.17 0.07 0.07 -0.04 2.88 3.14 3khaA1 ASN 42 HB3 0.10 0.06 0.29 -0.04 2.79 3.19 3khaA1 ASN 42 HD21 0.07 -0.06 -0.02 -0.04 7.03 6.97 3khaA1 ASN 42 HD22 0.10 0.08 0.04 -0.04 7.74 7.92 3khaA1 LYS 43 H 0.06 0.42 0.07 -0.55 8.42 8.43 3khaA1 LYS 43 HA -0.68 0.09 0.75 -0.75 4.32 3.72 3khaA1 LYS 43 HB2 -0.08 -0.09 0.19 -0.04 1.87 1.85 3khaA1 LYS 43 HB3 -0.12 -0.03 0.11 -0.04 1.79 1.71 3khaA1 LYS 43 HG2 -0.30 0.15 -0.17 -0.04 1.46 1.10 3khaA1 LYS 43 HG3 -0.74 0.05 0.08 -0.04 1.46 0.82 3khaA1 LYS 43 HD2 -0.09 -0.07 -0.02 -0.04 1.69 1.48 3khaA1 LYS 43 HD3 -0.13 0.01 -0.04 -0.04 1.68 1.48 3khaA1 LYS 43 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.88 3khaA1 LYS 43 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.85 3khaA1 LEU 44 H -0.38 0.73 0.37 -0.55 8.37 8.54 3khaA1 LEU 44 HA -0.14 0.01 0.69 -0.75 4.35 4.16 3khaA1 LEU 44 HB2 -0.17 0.06 -0.18 -0.04 1.64 1.32 3khaA1 LEU 44 HB3 -0.11 0.04 -0.15 -0.04 1.64 1.39 3khaA1 LEU 44 HG -0.06 0.03 -0.13 -0.04 1.64 1.44 3khaA1 LEU 44 HD13 0.05 -0.04 -0.26 -0.04 0.93 0.64 3khaA1 LEU 44 HD23 -0.17 -0.03 -0.04 -0.04 0.89 0.60 3khaA1 ARG 45 H -0.13 0.05 0.13 -0.55 8.46 7.96 3khaA1 ARG 45 HA -0.10 0.11 0.45 -0.75 4.34 4.05 3khaA1 ARG 45 HB2 -0.10 -0.04 0.14 -0.04 1.90 1.86 3khaA1 ARG 45 HB3 -0.07 -0.02 -0.03 -0.04 1.80 1.63 3khaA1 ARG 45 HG2 -0.07 0.05 0.01 -0.04 1.67 1.61 3khaA1 ARG 45 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 3khaA1 ARG 45 HD2 -0.06 -0.07 0.09 -0.04 3.22 3.14 3khaA1 ARG 45 HD3 -0.08 0.12 -0.01 -0.04 3.22 3.22 3khaA1 GLY 46 H -0.06 0.17 0.18 -0.55 8.43 8.18 3khaA1 GLY 46 HA2 -0.04 -0.05 0.30 -0.51 4.01 3.71 3khaA1 GLY 46 HA3 -0.05 0.12 0.92 -0.51 4.01 4.49 3khaA1 MET 47 H -0.03 0.05 0.08 -0.55 8.47 8.03 3khaA1 MET 47 HA -0.02 0.05 0.40 -0.75 4.52 4.18 3khaA1 MET 47 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.10 3khaA1 MET 47 HB3 -0.01 -0.01 -0.05 -0.04 2.03 1.92 3khaA1 MET 47 HG2 -0.01 0.03 0.04 -0.04 2.63 2.65 3khaA1 MET 47 HG3 -0.01 -0.05 0.05 -0.04 2.56 2.51 3khaA1 MET 47 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.02 3khaA1 PRO 48 HA -0.05 0.13 0.28 -0.51 4.44 4.29 3khaA1 PRO 48 HB2 0.00 -0.19 0.29 -0.04 2.28 2.34 3khaA1 PRO 48 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 3khaA1 PRO 48 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 3khaA1 PRO 48 HG3 -0.01 0.06 0.14 -0.04 2.03 2.18 3khaA1 PRO 48 HD2 -0.01 0.09 0.14 -0.04 3.68 3.86 3khaA1 PRO 48 HD3 -0.02 0.11 0.24 -0.04 3.65 3.95 3khaA1 ASP 49 H 0.01 0.10 0.09 -0.55 8.40 8.06 3khaA1 ASP 49 HA 0.04 0.12 -0.01 -0.75 4.63 4.03 3khaA1 ASP 49 HB2 0.09 -0.00 0.25 -0.04 2.71 3.00 3khaA1 ASP 49 HB3 0.16 -0.03 0.31 -0.04 2.70 3.10 3khaA1 CYS 50 H -0.15 0.69 -0.19 -0.55 8.50 8.31 3khaA1 CYS 50 HA -0.03 0.20 1.06 -0.75 4.58 5.06 3khaA1 CYS 50 HB2 -0.10 0.19 0.00 -0.04 2.97 3.02 3khaA1 CYS 50 HB3 -0.07 -0.04 -0.03 -0.04 2.97 2.79 3khaA1 TYR 51 H -0.28 0.72 0.49 -0.55 8.29 8.67 3khaA1 TYR 51 HA -0.22 0.16 1.05 -0.75 4.56 4.80 3khaA1 TYR 51 HB2 -1.42 -0.04 0.01 -0.04 3.06 1.57 3khaA1 TYR 51 HB3 -0.39 0.04 0.06 -0.04 2.98 2.65 3khaA1 TYR 51 HD2 -0.09 0.06 -0.27 -0.04 7.15 6.81 3khaA1 TYR 51 HE2 -0.01 -0.07 -0.28 -0.04 6.85 6.45 3khaA1 LYS 52 H -0.01 0.59 0.34 -0.55 8.42 8.78 3khaA1 LYS 52 HA -0.02 0.31 1.27 -0.75 4.32 5.13 3khaA1 LYS 52 HB2 0.12 -0.06 0.01 -0.04 1.87 1.91 3khaA1 LYS 52 HB3 0.08 -0.05 -0.11 -0.04 1.79 1.68 3khaA1 LYS 52 HG2 0.03 0.25 0.09 -0.04 1.46 1.79 3khaA1 LYS 52 HG3 0.07 -0.08 -0.19 -0.04 1.46 1.23 3khaA1 LYS 52 HD2 0.11 -0.09 -0.13 -0.04 1.69 1.54 3khaA1 LYS 52 HD3 0.11 -0.04 -0.07 -0.04 1.68 1.64 3khaA1 LYS 52 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.90 3khaA1 LYS 52 HE3 0.01 0.11 -0.03 -0.04 2.99 3.04 3khaA1 ILE 53 H 0.13 0.63 0.39 -0.55 8.25 8.85 3khaA1 ILE 53 HA 0.13 0.20 0.87 -0.75 4.18 4.63 3khaA1 ILE 53 HB 0.16 -0.13 0.13 -0.04 1.89 2.02 3khaA1 ILE 53 HG12 0.22 0.12 -0.09 -0.04 1.49 1.69 3khaA1 ILE 53 HG13 0.39 -0.03 -0.28 -0.04 1.21 1.26 3khaA1 ILE 53 HG23 0.11 0.01 -0.14 -0.04 0.93 0.87 3khaA1 ILE 53 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 3khaA1 LYS 54 H 0.09 0.25 0.10 -0.55 8.42 8.30 3khaA1 LYS 54 HA 0.09 0.21 1.05 -0.75 4.32 4.91 3khaA1 LYS 54 HB2 0.07 0.06 0.10 -0.04 1.87 2.05 3khaA1 LYS 54 HB3 0.06 -0.13 0.02 -0.04 1.79 1.70 3khaA1 LYS 54 HG2 0.09 0.01 0.01 -0.04 1.46 1.54 3khaA1 LYS 54 HG3 0.09 0.04 -0.13 -0.04 1.46 1.41 3khaA1 LYS 54 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 3khaA1 LYS 54 HD3 0.06 0.04 -0.02 -0.04 1.68 1.73 3khaA1 LYS 54 HE2 0.05 0.06 -0.01 -0.04 2.99 3.05 3khaA1 LYS 54 HE3 0.05 -0.07 -0.01 -0.04 2.99 2.92 3khaA1 LEU 55 H 0.09 0.46 0.19 -0.55 8.37 8.57 3khaA1 LEU 55 HA 0.06 0.26 0.82 -0.75 4.35 4.73 3khaA1 LEU 55 HB2 0.13 0.10 0.08 -0.04 1.64 1.92 3khaA1 LEU 55 HB3 0.09 -0.13 0.07 -0.04 1.64 1.63 3khaA1 LEU 55 HG 0.04 -0.02 -0.10 -0.04 1.64 1.53 3khaA1 LEU 55 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 3khaA1 LEU 55 HD23 0.06 0.02 -0.30 -0.04 0.89 0.63 3khaA1 ARG 56 H 0.06 0.10 -0.09 -0.55 8.46 7.98 3khaA1 ARG 56 HA 0.04 0.07 0.30 -0.75 4.34 4.00 3khaA1 ARG 56 HB2 0.03 -0.00 0.43 -0.04 1.90 2.32 3khaA1 ARG 56 HB3 0.03 0.04 0.09 -0.04 1.80 1.91 3khaA1 ARG 56 HG2 0.03 0.02 -0.11 -0.04 1.67 1.57 3khaA1 ARG 56 HG3 0.04 -0.07 -0.64 -0.04 1.67 0.96 3khaA1 ARG 56 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 3khaA1 ARG 56 HD3 0.03 0.02 -0.07 -0.04 3.22 3.16 3khaA1 SER 57 H 0.03 0.28 0.26 -0.55 8.46 8.49 3khaA1 SER 57 HA 0.02 0.08 0.24 -0.75 4.49 4.08 3khaA1 SER 57 HB2 0.03 -0.01 0.07 -0.04 3.95 4.00 3khaA1 SER 57 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 3khaA1 SER 58 H 0.07 0.02 -0.56 -0.55 8.46 7.44 3khaA1 SER 58 HA 0.08 0.05 0.22 -0.75 4.49 4.09 3khaA1 SER 58 HB2 0.18 -0.27 0.17 -0.04 3.95 4.00 3khaA1 SER 58 HB3 0.30 0.07 -0.03 -0.04 3.93 4.23 3khaA1 GLY 59 H -0.04 0.17 0.00 -0.55 8.43 8.01 3khaA1 GLY 59 HA2 0.07 -0.21 0.17 -0.51 4.01 3.54 3khaA1 GLY 59 HA3 0.03 0.19 0.15 -0.51 4.01 3.86 3khaA1 TYR 60 H 0.30 0.02 0.06 -0.55 8.29 8.12 3khaA1 TYR 60 HA -0.01 0.09 0.65 -0.75 4.56 4.54 3khaA1 TYR 60 HB2 -0.00 -0.05 0.01 -0.04 3.06 2.98 3khaA1 TYR 60 HB3 0.00 0.06 -0.08 -0.04 2.98 2.93 3khaA1 TYR 60 HD2 -0.02 -0.06 -0.16 -0.04 7.15 6.88 3khaA1 TYR 60 HE2 -0.03 0.05 -0.02 -0.04 6.85 6.82 3khaA1 ARG 61 H 0.11 0.56 0.36 -0.55 8.46 8.94 3khaA1 ARG 61 HA 0.10 0.29 0.94 -0.75 4.34 4.91 3khaA1 ARG 61 HB2 -0.09 -0.14 0.07 -0.04 1.90 1.70 3khaA1 ARG 61 HB3 0.00 0.07 0.01 -0.04 1.80 1.84 3khaA1 ARG 61 HG2 0.09 0.03 0.01 -0.04 1.67 1.75 3khaA1 ARG 61 HG3 0.04 0.04 -0.54 -0.04 1.67 1.16 3khaA1 ARG 61 HD2 0.02 -0.15 -0.02 -0.04 3.22 3.03 3khaA1 ARG 61 HD3 0.27 0.05 -0.05 -0.04 3.22 3.46 3khaA1 LEU 62 H 0.11 0.65 0.39 -0.55 8.37 8.97 3khaA1 LEU 62 HA 0.09 0.22 1.15 -0.75 4.35 5.05 3khaA1 LEU 62 HB2 0.20 -0.05 -0.02 -0.04 1.64 1.73 3khaA1 LEU 62 HB3 0.17 -0.04 0.12 -0.04 1.64 1.85 3khaA1 LEU 62 HG 0.10 0.09 0.07 -0.04 1.64 1.86 3khaA1 LEU 62 HD13 0.18 -0.00 -0.09 -0.04 0.93 0.97 3khaA1 LEU 62 HD23 0.11 -0.00 -0.38 -0.04 0.89 0.58 3khaA1 VAL 63 H 0.04 0.68 0.40 -0.55 8.24 8.81 3khaA1 VAL 63 HA -0.01 0.41 1.30 -0.75 4.13 5.08 3khaA1 VAL 63 HB 0.01 -0.11 0.13 -0.04 2.12 2.11 3khaA1 VAL 63 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 3khaA1 VAL 63 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 3khaA1 TYR 64 H -0.30 0.76 0.38 -0.55 8.29 8.58 3khaA1 TYR 64 HA -0.05 0.08 1.04 -0.75 4.56 4.88 3khaA1 TYR 64 HB2 -0.08 0.01 -0.28 -0.04 3.06 2.66 3khaA1 TYR 64 HB3 -0.13 -0.05 -0.28 -0.04 2.98 2.48 3khaA1 TYR 64 HD2 -0.02 -0.04 -0.41 -0.04 7.15 6.63 3khaA1 TYR 64 HE2 -0.15 0.04 -0.23 -0.04 6.85 6.48 3khaA1 GLN 65 H 0.23 0.60 0.27 -0.55 8.47 9.02 3khaA1 GLN 65 HA 0.15 0.37 1.11 -0.75 4.36 5.23 3khaA1 GLN 65 HB2 0.14 -0.03 -0.05 -0.04 2.15 2.17 3khaA1 GLN 65 HB3 0.25 -0.01 0.09 -0.04 2.02 2.31 3khaA1 GLN 65 HG2 0.12 0.06 -0.39 -0.04 2.40 2.16 3khaA1 GLN 65 HG3 0.09 -0.05 -0.17 -0.04 2.39 2.22 3khaA1 GLN 65 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 3khaA1 GLN 65 HE22 0.04 -0.06 -0.08 -0.04 7.69 7.55 3khaA1 VAL 66 H 0.21 0.80 0.34 -0.55 8.24 9.04 3khaA1 VAL 66 HA 0.13 0.20 1.01 -0.75 4.13 4.72 3khaA1 VAL 66 HB 0.17 -0.01 0.18 -0.04 2.12 2.42 3khaA1 VAL 66 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.77 3khaA1 VAL 66 HG23 0.05 0.03 -0.17 -0.04 0.95 0.81 3khaA1 ILE 67 H 0.17 0.68 0.22 -0.55 8.25 8.77 3khaA1 ILE 67 HA 0.09 0.17 0.90 -0.75 4.18 4.58 3khaA1 ILE 67 HB 0.11 0.02 0.15 -0.04 1.89 2.12 3khaA1 ILE 67 HG12 0.05 0.04 -0.21 -0.04 1.49 1.33 3khaA1 ILE 67 HG13 0.12 0.05 -0.37 -0.04 1.21 0.97 3khaA1 ILE 67 HG23 0.03 -0.05 0.01 -0.04 0.93 0.88 3khaA1 ILE 67 HD13 -0.04 0.00 -0.10 -0.04 0.88 0.70 3khaA1 ASP 68 H 0.13 0.30 -0.09 -0.55 8.40 8.21 3khaA1 ASP 68 HA 0.21 0.08 0.31 -0.75 4.63 4.48 3khaA1 ASP 68 HB2 0.09 -0.02 0.10 -0.04 2.71 2.84 3khaA1 ASP 68 HB3 0.08 0.07 -0.00 -0.04 2.70 2.80 3khaA1 GLU 69 H 0.06 0.04 -0.40 -0.55 8.60 7.76 3khaA1 GLU 69 HA 0.02 0.10 0.32 -0.75 4.29 3.98 3khaA1 GLU 69 HB2 0.02 -0.02 0.02 -0.04 2.09 2.08 3khaA1 GLU 69 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 3khaA1 GLU 69 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 3khaA1 GLU 69 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 3khaA1 LYS 70 H 0.05 0.32 -0.14 -0.55 8.42 8.10 3khaA1 LYS 70 HA 0.03 0.18 0.76 -0.75 4.32 4.53 3khaA1 LYS 70 HB2 0.06 -0.02 -0.05 -0.04 1.87 1.82 3khaA1 LYS 70 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 3khaA1 LYS 70 HG2 0.01 -0.04 -0.22 -0.04 1.46 1.17 3khaA1 LYS 70 HG3 0.02 -0.04 -0.01 -0.04 1.46 1.39 3khaA1 LYS 70 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 3khaA1 LYS 70 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 3khaA1 LYS 70 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.96 3khaA1 LYS 70 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3khaA1 VAL 71 H 0.03 0.32 -0.52 -0.55 8.24 7.53 3khaA1 VAL 71 HA -0.13 -0.05 0.26 -0.75 4.13 3.45 3khaA1 VAL 71 HB -0.02 0.07 0.02 -0.04 2.12 2.15 3khaA1 VAL 71 HG13 -0.73 -0.03 0.04 -0.04 0.97 0.20 3khaA1 VAL 71 HG23 -0.13 0.00 -0.02 -0.04 0.95 0.75 3khaA1 VAL 72 H 0.26 0.19 -0.15 -0.55 8.24 7.99 3khaA1 VAL 72 HA 0.32 0.11 0.90 -0.75 4.13 4.71 3khaA1 VAL 72 HB 0.20 0.16 -0.20 -0.04 2.12 2.24 3khaA1 VAL 72 HG13 0.12 -0.04 -0.13 -0.04 0.97 0.88 3khaA1 VAL 72 HG23 0.19 -0.03 -0.41 -0.04 0.95 0.66 3khaA1 VAL 73 H 0.15 0.79 0.12 -0.55 8.24 8.75 3khaA1 VAL 73 HA 0.05 0.16 0.94 -0.75 4.13 4.52 3khaA1 VAL 73 HB -0.12 0.17 0.19 -0.04 2.12 2.31 3khaA1 VAL 73 HG13 -0.42 -0.03 -0.24 -0.04 0.97 0.23 3khaA1 VAL 73 HG23 -0.28 -0.01 -0.17 -0.04 0.95 0.45 3khaA1 PHE 74 H 0.21 0.69 0.18 -0.55 8.34 8.87 3khaA1 PHE 74 HA -0.08 0.22 0.79 -0.75 4.62 4.80 3khaA1 PHE 74 HB2 0.02 -0.02 -0.13 -0.04 3.15 2.98 3khaA1 PHE 74 HB3 0.03 0.00 0.12 -0.04 3.06 3.17 3khaA1 PHE 74 HD2 0.01 -0.06 -0.21 -0.04 7.28 6.98 3khaA1 PHE 74 HE2 0.03 0.08 -0.23 -0.04 7.38 7.22 3khaA1 PHE 74 HZ 0.03 -0.11 -0.05 -0.04 7.32 7.16 3khaA1 VAL 75 H -0.63 0.64 0.33 -0.55 8.24 8.03 3khaA1 VAL 75 HA -0.22 0.07 0.59 -0.75 4.13 3.82 3khaA1 VAL 75 HB -1.16 -0.10 0.22 -0.04 2.12 1.04 3khaA1 VAL 75 HG13 -0.30 -0.02 -0.14 -0.04 0.97 0.47 3khaA1 VAL 75 HG23 -0.90 0.06 0.02 -0.04 0.95 0.09 3khaA1 ILE 76 H -0.10 0.54 0.50 -0.55 8.25 8.64 3khaA1 ILE 76 HA -0.20 0.06 0.70 -0.75 4.18 3.99 3khaA1 ILE 76 HB 0.08 0.02 0.04 -0.04 1.89 1.99 3khaA1 ILE 76 HG12 0.02 0.17 0.03 -0.04 1.49 1.67 3khaA1 ILE 76 HG13 0.04 -0.07 -0.06 -0.04 1.21 1.08 3khaA1 ILE 76 HG23 0.35 0.03 -0.08 -0.04 0.93 1.19 3khaA1 ILE 76 HD13 0.09 0.02 -0.16 -0.04 0.88 0.78 3khaA1 SER 77 H -0.03 0.38 0.26 -0.55 8.46 8.53 3khaA1 SER 77 HA 0.04 0.06 0.57 -0.75 4.49 4.41 3khaA1 SER 77 HB2 0.02 0.02 0.04 -0.04 3.95 3.98 3khaA1 SER 77 HB3 0.02 0.00 -0.44 -0.04 3.93 3.47 3khaA1 VAL 78 H 0.08 0.28 0.17 -0.55 8.24 8.22 3khaA1 VAL 78 HA 0.09 0.26 0.83 -0.75 4.13 4.55 3khaA1 VAL 78 HB 0.24 0.03 0.01 -0.04 2.12 2.35 3khaA1 VAL 78 HG13 0.32 -0.02 -0.15 -0.04 0.97 1.08 3khaA1 VAL 78 HG23 0.25 0.01 -0.19 -0.04 0.95 0.97 3khaA1 GLY 79 H 0.10 0.55 0.37 -0.55 8.43 8.90 3khaA1 GLY 79 HA2 0.13 0.16 0.55 -0.51 4.01 4.34 3khaA1 GLY 79 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 3khaA1 LYS 80 H -0.07 0.24 0.13 -0.55 8.42 8.17 3khaA1 LYS 80 HA -0.85 -0.06 0.28 -0.75 4.32 2.94 3khaA1 LYS 80 HB2 -0.39 -0.01 0.14 -0.04 1.87 1.57 3khaA1 LYS 80 HB3 -0.32 0.09 0.06 -0.04 1.79 1.58 3khaA1 LYS 80 HG2 -2.56 -0.10 -0.06 -0.04 1.46 -1.30 3khaA1 LYS 80 HG3 -0.67 0.02 -0.00 -0.04 1.46 0.77 3khaA1 LYS 80 HD2 -0.26 0.02 -0.03 -0.04 1.69 1.38 3khaA1 LYS 80 HD3 -0.37 0.04 -0.03 -0.04 1.68 1.27 3khaA1 LYS 80 HE2 -0.29 -0.21 -0.63 -0.04 2.99 1.82 3khaA1 LYS 80 HE3 -0.23 -0.04 -0.13 -0.04 2.99 2.55 3khaA1 ALA 81 H -0.10 0.36 -0.62 -0.55 8.40 7.50 3khaA1 ALA 81 HA -0.13 -0.17 0.26 -0.75 4.34 3.54 3khaA1 ALA 81 HB3 -0.05 0.05 0.16 -0.04 1.41 1.53 3khaA1 GLU 82 H -0.05 0.19 0.00 -0.55 8.60 8.20 3khaA1 GLU 82 HA -0.01 -0.04 0.45 -0.75 4.29 3.94 3khaA1 GLU 82 HB2 -0.00 0.03 0.12 -0.04 2.09 2.19 3khaA1 GLU 82 HB3 -0.03 0.10 0.19 -0.04 1.99 2.22 3khaA1 GLU 82 HG2 -0.08 0.09 0.00 -0.04 2.34 2.32 3khaA1 GLU 82 HG3 -0.03 -0.03 0.17 -0.04 2.34 2.41 3khaA1 ARG 83 H 0.08 0.16 0.00 -0.55 8.46 8.15 3khaA1 ARG 83 HA 0.07 0.16 0.35 -0.75 4.34 4.17 3khaA1 ARG 83 HB2 0.02 0.43 0.42 -0.04 1.90 2.73 3khaA1 ARG 83 HB3 0.02 -0.19 -0.12 -0.04 1.80 1.47 3khaA1 ARG 83 HG2 0.02 0.04 0.05 -0.04 1.67 1.74 3khaA1 ARG 83 HG3 0.05 0.05 0.07 -0.04 1.67 1.79 3khaA1 ARG 83 HD2 0.02 0.08 0.08 -0.04 3.22 3.35 3khaA1 ARG 83 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 3khaA1 SER 84 H 0.06 0.23 0.08 -0.55 8.46 8.28 3khaA1 SER 84 HA 0.35 0.19 0.84 -0.75 4.49 5.12 3khaA1 SER 84 HB2 0.06 0.07 0.02 -0.04 3.95 4.06 3khaA1 SER 84 HB3 0.10 0.03 0.12 -0.04 3.93 4.14 3khaA1 GLU 85 H 0.01 0.09 -0.12 -0.55 8.60 8.04 3khaA1 GLU 85 HA 0.00 0.19 0.53 -0.75 4.29 4.26 3khaA1 GLU 85 HB2 -0.04 -0.00 -0.09 -0.04 2.09 1.91 3khaA1 GLU 85 HB3 -0.02 0.10 -0.07 -0.04 1.99 1.96 3khaA1 GLU 85 HG2 -0.00 0.09 -0.03 -0.04 2.34 2.36 3khaA1 GLU 85 HG3 0.01 -0.10 -0.08 -0.04 2.34 2.13 3khaA1 VAL 86 H -0.17 0.07 -0.15 -0.55 8.24 7.43 3khaA1 VAL 86 HA -0.11 0.14 0.40 -0.75 4.13 3.81 3khaA1 VAL 86 HB -0.53 0.10 -0.21 -0.04 2.12 1.44 3khaA1 VAL 86 HG13 -0.12 0.04 -0.06 -0.04 0.97 0.79 3khaA1 VAL 86 HG23 -0.57 -0.01 -0.02 -0.04 0.95 0.30 3khaA1 TYR 87 H -0.23 -0.00 -0.40 -0.55 8.29 7.11 3khaA1 TYR 87 HA -0.00 0.13 0.24 -0.75 4.56 4.18 3khaA1 TYR 87 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.04 3khaA1 TYR 87 HB3 -0.01 0.11 -0.01 -0.04 2.98 3.02 3khaA1 TYR 87 HD2 -0.01 0.08 0.08 -0.04 7.15 7.25 3khaA1 TYR 87 HE2 -0.01 0.06 -0.01 -0.04 6.85 6.84 3khaA1 SER 88 H 0.09 0.52 -0.22 -0.55 8.46 8.31 3khaA1 SER 88 HA 0.06 0.06 0.54 -0.75 4.49 4.40 3khaA1 SER 88 HB2 0.04 0.03 0.17 -0.04 3.95 4.14 3khaA1 SER 88 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 3khaA1 GLU 89 H 0.02 0.42 -0.25 -0.55 8.60 8.24 3khaA1 GLU 89 HA 0.03 0.03 0.43 -0.75 4.29 4.02 3khaA1 GLU 89 HB2 -0.00 0.16 0.16 -0.04 2.09 2.37 3khaA1 GLU 89 HB3 0.02 -0.02 -0.06 -0.04 1.99 1.89 3khaA1 GLU 89 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 3khaA1 GLU 89 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 3khaA1 ALA 90 H 0.02 0.48 -0.36 -0.55 8.40 7.99 3khaA1 ALA 90 HA 0.04 -0.02 0.20 -0.75 4.34 3.81 3khaA1 ALA 90 HB3 0.06 0.07 0.05 -0.04 1.41 1.54 3khaA1 VAL 91 H 0.06 0.55 -0.14 -0.55 8.24 8.16 3khaA1 VAL 91 HA 0.04 0.01 0.31 -0.75 4.13 3.74 3khaA1 VAL 91 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 3khaA1 VAL 91 HG13 0.05 0.18 0.17 -0.04 0.97 1.33 3khaA1 VAL 91 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 3khaA1 LYS 92 H 0.04 0.77 -0.08 -0.55 8.42 8.59 3khaA1 LYS 92 HA 0.03 -0.04 0.44 -0.75 4.32 3.99 3khaA1 LYS 92 HB2 0.03 0.07 0.12 -0.04 1.87 2.04 3khaA1 LYS 92 HB3 0.03 0.05 0.14 -0.04 1.79 1.97 3khaA1 LYS 92 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 3khaA1 LYS 92 HG3 0.02 -0.04 0.03 -0.04 1.46 1.44 3khaA1 LYS 92 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 3khaA1 LYS 92 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 3khaA1 LYS 92 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 3khaA1 LYS 92 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 3khaA1 ARG 93 H 0.05 0.75 -0.22 -0.55 8.46 8.49 3khaA1 ARG 93 HA 0.06 0.00 0.43 -0.75 4.34 4.07 3khaA1 ARG 93 HB2 0.07 0.22 0.15 -0.04 1.90 2.29 3khaA1 ARG 93 HB3 0.12 -0.07 0.02 -0.04 1.80 1.82 3khaA1 ARG 93 HG2 0.08 -0.14 0.07 -0.04 1.67 1.65 3khaA1 ARG 93 HG3 0.06 -0.04 0.04 -0.04 1.67 1.69 3khaA1 ARG 93 HD2 0.04 -0.08 -0.00 -0.04 3.22 3.14 3khaA1 ARG 93 HD3 0.05 0.18 -0.14 -0.04 3.22 3.27 3khaA1 ILE 94 H 0.06 0.35 -0.17 -0.55 8.25 7.94 3khaA1 ILE 94 HA 0.06 0.09 0.66 -0.75 4.18 4.23 3khaA1 ILE 94 HB 0.08 -0.06 0.03 -0.04 1.89 1.90 3khaA1 ILE 94 HG12 0.03 0.05 -0.43 -0.04 1.49 1.10 3khaA1 ILE 94 HG13 0.02 -0.04 0.02 -0.04 1.21 1.17 3khaA1 ILE 94 HG23 0.06 0.08 0.05 -0.04 0.93 1.08 3khaA1 ILE 94 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 3khaA1 LEU 95 H 0.03 0.33 -0.40 -0.55 8.37 7.79 3khaA1 LEU 95 HA 0.02 0.10 0.14 -0.75 4.35 3.85 3khaA1 LEU 95 HB2 0.01 0.22 0.50 -0.04 1.64 2.34 3khaA1 LEU 95 HB3 0.01 -0.09 0.11 -0.04 1.64 1.63 3khaA1 LEU 95 HG 0.01 0.12 -0.11 -0.04 1.64 1.62 3khaA1 LEU 95 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 3khaA1 LEU 95 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.75