============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 2 0.840 169.614 9.168 10.037 -99.200 -91.000 TYR 13 0.840 198.811 -6.247 0.532 -99.200 -91.000 PHE 26 1.000 170.092 3.037 8.189 -99.200 -91.000 PHE 29 1.000 175.604 -0.608 3.219 -99.200 -91.000 PHE 31 1.000 179.765 0.237 -1.616 -99.200 -91.000 HIS 32 0.900 174.492 -0.028 -8.098 -99.200 -91.000 HIS 46 0.900 183.964 -3.041 -11.493 -99.200 -91.000 TRP 47 1.040 183.414 -3.344 -4.913 -99.200 -91.000 TRP6 47 1.020 184.849 -1.580 -5.542 -99.200 -91.000 TRP 59 1.040 173.303 -1.871 7.708 -99.200 -91.000 TRP6 59 1.020 171.699 -3.264 6.682 -99.200 -91.000 PHE 61 1.000 179.921 -4.822 -0.773 -99.200 -91.000 TYR 75 0.840 185.607 8.962 -8.310 -99.200 -91.000 PHE 76 1.000 181.714 4.611 -2.034 -99.200 -91.000 TRP 77 1.040 174.923 4.589 -6.493 -99.200 -91.000 TRP6 77 1.020 172.772 3.855 -5.857 -99.200 -91.000 TYR 79 0.840 167.978 2.510 -1.969 -99.200 -91.000 TYR 87 0.840 166.934 8.030 5.014 -99.200 -91.000 TRP 94 1.040 188.574 3.941 0.655 -99.200 -91.000 TRP6 94 1.020 189.172 1.828 -0.196 -99.200 -91.000 PHE 99 1.000 195.899 -2.004 -1.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khaA16 GLN 6 H 0.07 0.03 0.07 -0.55 8.47 8.10 2khaA16 GLN 6 HA 0.15 -0.12 0.23 -0.75 4.36 3.87 2khaA16 GLN 6 HB2 0.07 -0.05 0.08 -0.04 2.15 2.21 2khaA16 GLN 6 HB3 0.12 0.10 -0.05 -0.04 2.02 2.15 2khaA16 GLN 6 HG2 0.11 -0.02 0.05 -0.04 2.40 2.50 2khaA16 GLN 6 HG3 0.07 -0.03 0.04 -0.04 2.39 2.42 2khaA16 GLN 6 HE21 0.05 -0.02 0.02 -0.04 6.97 6.97 2khaA16 GLN 6 HE22 0.05 -0.01 0.01 -0.04 7.69 7.69 2khaA16 TYR 7 H 0.25 0.05 0.06 -0.55 8.29 8.10 2khaA16 TYR 7 HA -0.07 0.11 0.47 -0.75 4.56 4.31 2khaA16 TYR 7 HB2 -0.04 0.00 0.10 -0.04 3.06 3.08 2khaA16 TYR 7 HB3 -0.44 0.00 -0.01 -0.04 2.98 2.49 2khaA16 TYR 7 HD2 -0.32 -0.03 -0.01 -0.04 7.15 6.75 2khaA16 TYR 7 HE2 0.06 -0.05 0.01 -0.04 6.85 6.84 2khaA16 VAL 8 H -1.80 0.14 0.14 -0.55 8.24 6.17 2khaA16 VAL 8 HA -0.33 0.19 0.88 -0.75 4.13 4.12 2khaA16 VAL 8 HB -0.50 0.01 -0.03 -0.04 2.12 1.57 2khaA16 VAL 8 HG13 -0.15 0.04 0.06 -0.04 0.97 0.88 2khaA16 VAL 8 HG23 -0.20 0.04 -0.17 -0.04 0.95 0.59 2khaA16 VAL 9 H -0.15 0.12 0.11 -0.55 8.24 7.77 2khaA16 VAL 9 HA -0.07 0.01 0.33 -0.75 4.13 3.65 2khaA16 VAL 9 HB -0.01 0.06 0.01 -0.04 2.12 2.14 2khaA16 VAL 9 HG13 0.07 -0.02 -0.61 -0.04 0.97 0.37 2khaA16 VAL 9 HG23 0.11 -0.04 0.09 -0.04 0.95 1.06 2khaA16 PRO 10 HA 0.06 0.12 0.34 -0.51 4.44 4.44 2khaA16 PRO 10 HB2 0.09 -0.09 0.02 -0.04 2.28 2.26 2khaA16 PRO 10 HB3 0.26 0.33 0.14 -0.04 2.02 2.71 2khaA16 PRO 10 HG2 -0.01 -0.07 -0.15 -0.04 2.03 1.76 2khaA16 PRO 10 HG3 0.21 -0.01 -0.06 -0.04 2.03 2.13 2khaA16 PRO 10 HD2 -0.04 -0.02 0.07 -0.04 3.68 3.64 2khaA16 PRO 10 HD3 0.06 0.22 0.16 -0.04 3.65 4.05 2khaA16 SER 11 H 0.06 0.17 0.17 -0.55 8.46 8.31 2khaA16 SER 11 HA 0.05 0.19 0.95 -0.75 4.49 4.93 2khaA16 SER 11 HB2 0.03 0.03 0.02 -0.04 3.95 3.99 2khaA16 SER 11 HB3 0.04 -0.02 0.18 -0.04 3.93 4.09 2khaA16 ALA 12 H 0.13 0.18 0.08 -0.55 8.40 8.24 2khaA16 ALA 12 HA 0.12 0.31 0.79 -0.75 4.34 4.81 2khaA16 ALA 12 HB3 0.45 -0.03 0.01 -0.04 1.41 1.80 2khaA16 LYS 13 H 0.04 0.88 0.47 -0.55 8.42 9.26 2khaA16 LYS 13 HA 0.01 0.12 0.71 -0.75 4.32 4.42 2khaA16 LYS 13 HB2 -0.00 0.08 0.13 -0.04 1.87 2.04 2khaA16 LYS 13 HB3 -0.08 0.01 -0.01 -0.04 1.79 1.68 2khaA16 LYS 13 HG2 0.01 -0.03 0.13 -0.04 1.46 1.53 2khaA16 LYS 13 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.44 2khaA16 LYS 13 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 2khaA16 LYS 13 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2khaA16 LYS 13 HE2 0.06 0.02 0.03 -0.04 2.99 3.05 2khaA16 LYS 13 HE3 0.05 -0.01 0.02 -0.04 2.99 3.00 2khaA16 LEU 14 H -0.37 0.22 0.24 -0.55 8.37 7.91 2khaA16 LEU 14 HA -0.66 0.35 0.86 -0.75 4.35 4.14 2khaA16 LEU 14 HB2 -2.64 -0.04 -0.09 -0.04 1.64 -1.16 2khaA16 LEU 14 HB3 -1.70 -0.04 -0.03 -0.04 1.64 -0.17 2khaA16 LEU 14 HG -0.52 0.22 -0.47 -0.04 1.64 0.83 2khaA16 LEU 14 HD13 -0.02 0.05 -0.26 -0.04 0.93 0.65 2khaA16 LEU 14 HD23 -0.98 -0.02 -0.20 -0.04 0.89 -0.34 2khaA16 GLU 15 H -0.86 0.19 0.19 -0.55 8.60 7.58 2khaA16 GLU 15 HA 0.24 0.13 0.68 -0.75 4.29 4.58 2khaA16 GLU 15 HB2 -0.14 -0.01 -0.05 -0.04 2.09 1.85 2khaA16 GLU 15 HB3 0.03 -0.04 -0.13 -0.04 1.99 1.81 2khaA16 GLU 15 HG2 -0.16 -0.03 -0.62 -0.04 2.34 1.49 2khaA16 GLU 15 HG3 -0.04 0.03 -0.16 -0.04 2.34 2.13 2khaA16 ALA 16 H 0.43 0.22 0.07 -0.55 8.40 8.58 2khaA16 ALA 16 HA 0.22 0.12 0.73 -0.75 4.34 4.65 2khaA16 ALA 16 HB3 -0.61 0.02 0.20 -0.04 1.41 0.99 2khaA16 ILE 17 H 0.08 0.23 -0.09 -0.55 8.25 7.92 2khaA16 ILE 17 HA 0.16 0.13 0.29 -0.75 4.18 4.01 2khaA16 ILE 17 HB 0.06 -0.19 -0.17 -0.04 1.89 1.54 2khaA16 ILE 17 HG12 -0.05 -0.03 -0.34 -0.04 1.49 1.03 2khaA16 ILE 17 HG13 -0.05 0.04 -0.24 -0.04 1.21 0.92 2khaA16 ILE 17 HG23 0.06 0.02 -0.21 -0.04 0.93 0.76 2khaA16 ILE 17 HD13 -0.01 0.02 -0.33 -0.04 0.88 0.52 2khaA16 TYR 18 H 0.25 0.24 0.10 -0.55 8.29 8.33 2khaA16 TYR 18 HA 0.11 0.20 0.73 -0.75 4.56 4.85 2khaA16 TYR 18 HB2 0.10 0.16 0.03 -0.04 3.06 3.31 2khaA16 TYR 18 HB3 0.03 -0.07 0.00 -0.04 2.98 2.90 2khaA16 TYR 18 HD2 -0.06 -0.00 -0.10 -0.04 7.15 6.94 2khaA16 TYR 18 HE2 -0.47 0.00 -0.01 -0.04 6.85 6.33 2khaA16 PRO 19 HA -1.28 0.06 0.37 -0.51 4.44 3.08 2khaA16 PRO 19 HB2 -0.36 0.06 0.06 -0.04 2.28 2.00 2khaA16 PRO 19 HB3 -0.44 0.01 0.10 -0.04 2.02 1.65 2khaA16 PRO 19 HG2 -0.11 0.07 -0.00 -0.04 2.03 1.95 2khaA16 PRO 19 HG3 -0.09 0.02 0.07 -0.04 2.03 1.98 2khaA16 PRO 19 HD2 -0.04 0.09 0.17 -0.04 3.68 3.87 2khaA16 PRO 19 HD3 -0.01 0.10 0.31 -0.04 3.65 4.01 2khaA16 ARG 20 H -0.03 0.14 -0.39 -0.55 8.46 7.63 2khaA16 ARG 20 HA 0.07 0.17 0.62 -0.75 4.34 4.45 2khaA16 ARG 20 HB2 0.02 -0.01 -0.06 -0.04 1.90 1.80 2khaA16 ARG 20 HB3 -0.03 0.12 -0.01 -0.04 1.80 1.84 2khaA16 ARG 20 HG2 -0.06 -0.02 -0.20 -0.04 1.67 1.34 2khaA16 ARG 20 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.63 2khaA16 ARG 20 HD2 -0.02 0.02 0.02 -0.04 3.22 3.21 2khaA16 ARG 20 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 2khaA16 GLY 21 H 0.13 0.41 0.14 -0.55 8.43 8.57 2khaA16 GLY 21 HA2 0.02 0.11 0.80 -0.51 4.01 4.43 2khaA16 GLY 21 HA3 0.02 -0.06 0.30 -0.51 4.01 3.76 2khaA16 LEU 22 H -0.10 0.16 0.18 -0.55 8.37 8.07 2khaA16 LEU 22 HA -0.19 0.19 0.81 -0.75 4.35 4.41 2khaA16 LEU 22 HB2 -0.19 0.13 -0.02 -0.04 1.64 1.52 2khaA16 LEU 22 HB3 -0.33 -0.14 0.13 -0.04 1.64 1.26 2khaA16 LEU 22 HG -0.70 0.07 -0.18 -0.04 1.64 0.80 2khaA16 LEU 22 HD13 -0.78 0.03 0.01 -0.04 0.93 0.15 2khaA16 LEU 22 HD23 -1.23 -0.01 -0.11 -0.04 0.89 -0.49 2khaA16 ARG 23 H -0.42 0.35 0.20 -0.55 8.46 8.04 2khaA16 ARG 23 HA -0.26 0.12 0.78 -0.75 4.34 4.22 2khaA16 ARG 23 HB2 -0.14 -0.04 -0.20 -0.04 1.90 1.47 2khaA16 ARG 23 HB3 -0.18 -0.02 0.05 -0.04 1.80 1.60 2khaA16 ARG 23 HG2 -0.11 0.03 -0.02 -0.04 1.67 1.53 2khaA16 ARG 23 HG3 -0.08 0.02 -0.13 -0.04 1.67 1.45 2khaA16 ARG 23 HD2 -0.12 -0.02 -0.34 -0.04 3.22 2.70 2khaA16 ARG 23 HD3 -0.09 -0.00 -0.13 -0.04 3.22 2.95 2khaA16 VAL 24 H -0.32 0.32 -0.07 -0.55 8.24 7.62 2khaA16 VAL 24 HA -0.34 0.40 1.06 -0.75 4.13 4.50 2khaA16 VAL 24 HB -0.20 -0.08 0.10 -0.04 2.12 1.90 2khaA16 VAL 24 HG13 -0.13 0.03 -0.10 -0.04 0.97 0.73 2khaA16 VAL 24 HG23 -0.88 0.00 -0.08 -0.04 0.95 -0.05 2khaA16 SER 25 H -0.05 0.64 0.28 -0.55 8.46 8.78 2khaA16 SER 25 HA 0.08 0.31 0.78 -0.75 4.49 4.91 2khaA16 SER 25 HB2 -0.01 -0.04 -0.08 -0.04 3.95 3.78 2khaA16 SER 25 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2khaA16 ILE 26 H 0.01 0.37 0.21 -0.55 8.25 8.30 2khaA16 ILE 26 HA -0.00 0.54 0.87 -0.75 4.18 4.83 2khaA16 ILE 26 HB -0.18 0.04 -0.22 -0.04 1.89 1.49 2khaA16 ILE 26 HG12 -2.53 0.03 -0.15 -0.04 1.49 -1.21 2khaA16 ILE 26 HG13 -0.36 -0.11 0.16 -0.04 1.21 0.86 2khaA16 ILE 26 HG23 -0.10 -0.01 -0.41 -0.04 0.93 0.38 2khaA16 ILE 26 HD13 -0.64 -0.01 -0.19 -0.04 0.88 -0.01 2khaA16 PRO 27 HA 0.04 0.09 0.56 -0.51 4.44 4.63 2khaA16 PRO 27 HB2 0.07 0.10 0.15 -0.04 2.28 2.56 2khaA16 PRO 27 HB3 0.04 0.06 0.17 -0.04 2.02 2.24 2khaA16 PRO 27 HG2 0.10 -0.08 0.26 -0.04 2.03 2.27 2khaA16 PRO 27 HG3 0.05 0.11 0.20 -0.04 2.03 2.35 2khaA16 PRO 27 HD2 0.04 -0.00 0.27 -0.04 3.68 3.94 2khaA16 PRO 27 HD3 0.04 0.27 0.27 -0.04 3.65 4.19 2khaA16 ASP 28 H 0.06 0.29 0.64 -0.55 8.40 8.84 2khaA16 ASP 28 HA -0.20 -0.01 0.43 -0.75 4.63 4.10 2khaA16 ASP 28 HB2 0.34 -0.10 -0.05 -0.04 2.71 2.86 2khaA16 ASP 28 HB3 -0.09 0.11 -0.42 -0.04 2.70 2.26 2khaA16 ASP 29 H -1.91 -0.02 0.07 -0.55 8.40 5.99 2khaA16 ASP 29 HA -0.32 0.20 0.65 -0.75 4.63 4.40 2khaA16 ASP 29 HB2 -0.30 -0.03 0.06 -0.04 2.71 2.40 2khaA16 ASP 29 HB3 -0.45 0.03 0.16 -0.04 2.70 2.39 2khaA16 GLY 30 H -0.39 0.04 0.01 -0.55 8.43 7.54 2khaA16 GLY 30 HA2 -0.10 0.04 0.32 -0.51 4.01 3.77 2khaA16 GLY 30 HA3 -0.09 0.18 0.58 -0.51 4.01 4.18 2khaA16 PHE 31 H -0.15 -0.14 -0.00 -0.55 8.34 7.49 2khaA16 PHE 31 HA 0.13 0.18 0.49 -0.75 4.62 4.67 2khaA16 PHE 31 HB2 0.47 0.01 -0.10 -0.04 3.15 3.49 2khaA16 PHE 31 HB3 0.06 -0.25 -0.02 -0.04 3.06 2.81 2khaA16 PHE 31 HD2 -0.03 0.09 -0.24 -0.04 7.28 7.05 2khaA16 PHE 31 HE2 -0.04 0.15 -0.12 -0.04 7.38 7.33 2khaA16 PHE 31 HZ 0.16 0.21 -0.02 -0.04 7.32 7.63 2khaA16 SER 32 H 0.31 0.21 0.36 -0.55 8.46 8.80 2khaA16 SER 32 HA 0.34 0.19 0.85 -0.75 4.49 5.11 2khaA16 SER 32 HB2 0.15 -0.03 -0.03 -0.04 3.95 4.00 2khaA16 SER 32 HB3 0.11 -0.08 0.06 -0.04 3.93 3.97 2khaA16 LEU 33 H 0.05 -0.09 0.36 -0.55 8.37 8.13 2khaA16 LEU 33 HA 0.08 0.42 0.96 -0.75 4.35 5.06 2khaA16 LEU 33 HB2 -0.02 -0.00 -0.14 -0.04 1.64 1.43 2khaA16 LEU 33 HB3 -0.22 -0.08 -0.00 -0.04 1.64 1.29 2khaA16 LEU 33 HG -0.10 -0.04 -0.10 -0.04 1.64 1.36 2khaA16 LEU 33 HD13 0.06 0.03 -0.01 -0.04 0.93 0.98 2khaA16 LEU 33 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 2khaA16 PHE 34 H -0.29 0.57 0.13 -0.55 8.34 8.20 2khaA16 PHE 34 HA -0.63 0.26 1.01 -0.75 4.62 4.51 2khaA16 PHE 34 HB2 -2.22 -0.06 -0.11 -0.04 3.15 0.71 2khaA16 PHE 34 HB3 -0.77 -0.04 0.08 -0.04 3.06 2.29 2khaA16 PHE 34 HD2 -0.04 0.00 -0.18 -0.04 7.28 7.02 2khaA16 PHE 34 HE2 0.08 -0.03 -0.25 -0.04 7.38 7.13 2khaA16 PHE 34 HZ 0.16 0.03 -0.24 -0.04 7.32 7.23 2khaA16 ALA 35 H -0.21 1.13 0.30 -0.55 8.40 9.08 2khaA16 ALA 35 HA -0.35 0.13 0.82 -0.75 4.34 4.18 2khaA16 ALA 35 HB3 -0.13 0.01 -0.02 -0.04 1.41 1.23 2khaA16 PHE 36 H -0.44 0.45 0.18 -0.55 8.34 7.98 2khaA16 PHE 36 HA -0.47 0.11 1.01 -0.75 4.62 4.51 2khaA16 PHE 36 HB2 -1.04 -0.03 -0.10 -0.04 3.15 1.94 2khaA16 PHE 36 HB3 -1.06 -0.00 0.07 -0.04 3.06 2.03 2khaA16 PHE 36 HD2 -0.08 0.03 -0.22 -0.04 7.28 6.97 2khaA16 PHE 36 HE2 -0.11 -0.02 -0.18 -0.04 7.38 7.03 2khaA16 PHE 36 HZ -1.42 -0.01 -0.21 -0.04 7.32 5.63 2khaA16 HIS 37 H -0.97 0.44 0.22 -0.55 8.41 7.56 2khaA16 HIS 37 HA -0.23 0.40 0.95 -0.75 4.63 5.00 2khaA16 HIS 37 HB2 -2.03 -0.00 -0.02 -0.04 3.26 1.17 2khaA16 HIS 37 HB3 -0.93 -0.09 0.00 -0.04 3.20 2.14 2khaA16 HIS 37 HD2 -0.18 0.19 0.12 -0.04 6.97 7.04 2khaA16 HIS 37 HE1 0.17 -0.09 -0.31 -0.04 7.75 7.48 2khaA16 GLY 38 H 0.17 0.33 0.05 -0.55 8.43 8.43 2khaA16 GLY 38 HA2 0.33 0.17 1.01 -0.51 4.01 5.01 2khaA16 GLY 38 HA3 0.53 0.00 0.27 -0.51 4.01 4.31 2khaA16 LYS 39 H 0.39 0.83 0.42 -0.55 8.42 9.49 2khaA16 LYS 39 HA 0.09 0.08 0.88 -0.75 4.32 4.62 2khaA16 LYS 39 HB2 0.13 -0.09 0.04 -0.04 1.87 1.91 2khaA16 LYS 39 HB3 0.16 0.28 -0.02 -0.04 1.79 2.17 2khaA16 LYS 39 HG2 -0.09 0.07 -0.04 -0.04 1.46 1.36 2khaA16 LYS 39 HG3 -0.14 -0.08 -0.15 -0.04 1.46 1.04 2khaA16 LYS 39 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 2khaA16 LYS 39 HD3 -0.03 0.06 -0.06 -0.04 1.68 1.61 2khaA16 LYS 39 HE2 -0.10 0.03 -0.03 -0.04 2.99 2.85 2khaA16 LYS 39 HE3 -0.13 0.08 -0.02 -0.04 2.99 2.88 2khaA16 LEU 40 H 0.10 0.18 0.11 -0.55 8.37 8.20 2khaA16 LEU 40 HA 0.35 0.13 0.92 -0.75 4.35 5.00 2khaA16 LEU 40 HB2 0.04 -0.05 0.02 -0.04 1.64 1.62 2khaA16 LEU 40 HB3 0.14 0.04 0.10 -0.04 1.64 1.89 2khaA16 LEU 40 HG 0.18 0.01 -0.05 -0.04 1.64 1.74 2khaA16 LEU 40 HD13 0.47 -0.00 -0.08 -0.04 0.93 1.28 2khaA16 LEU 40 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.94 2khaA16 ASN 41 H 0.25 0.45 0.21 -0.55 8.53 8.90 2khaA16 ASN 41 HA 0.22 -0.05 0.34 -0.75 4.76 4.51 2khaA16 ASN 41 HB2 0.11 -0.05 -0.19 -0.04 2.88 2.70 2khaA16 ASN 41 HB3 0.09 0.12 0.29 -0.04 2.79 3.25 2khaA16 ASN 41 HD21 0.06 0.04 0.05 -0.04 7.03 7.14 2khaA16 ASN 41 HD22 0.06 -0.00 0.03 -0.04 7.74 7.78 2khaA16 GLU 42 H 0.40 0.08 -0.31 -0.55 8.60 8.22 2khaA16 GLU 42 HA -0.00 -0.05 0.34 -0.75 4.29 3.82 2khaA16 GLU 42 HB2 0.03 0.30 0.12 -0.04 2.09 2.50 2khaA16 GLU 42 HB3 0.05 -0.09 -0.21 -0.04 1.99 1.70 2khaA16 GLU 42 HG2 -0.02 0.23 -0.22 -0.04 2.34 2.29 2khaA16 GLU 42 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.21 2khaA16 GLU 43 H -0.31 0.08 0.04 -0.55 8.60 7.86 2khaA16 GLU 43 HA -0.71 0.06 0.33 -0.75 4.29 3.22 2khaA16 GLU 43 HB2 -0.27 0.04 0.01 -0.04 2.09 1.83 2khaA16 GLU 43 HB3 -0.37 -0.03 0.21 -0.04 1.99 1.75 2khaA16 GLU 43 HG2 -1.75 0.04 0.04 -0.04 2.34 0.63 2khaA16 GLU 43 HG3 -0.61 -0.07 0.07 -0.04 2.34 1.70 2khaA16 MET 44 H -0.10 0.18 0.19 -0.55 8.47 8.18 2khaA16 MET 44 HA -0.01 0.24 0.84 -0.75 4.52 4.84 2khaA16 MET 44 HB2 0.06 -0.03 0.02 -0.04 2.15 2.16 2khaA16 MET 44 HB3 0.02 -0.12 -0.00 -0.04 2.03 1.88 2khaA16 MET 44 HG2 0.13 0.28 -0.34 -0.04 2.63 2.65 2khaA16 MET 44 HG3 0.24 -0.01 -0.27 -0.04 2.56 2.47 2khaA16 MET 44 HE3 0.32 0.04 -0.19 -0.04 2.10 2.23 2khaA16 ASP 45 H -0.04 0.22 0.04 -0.55 8.40 8.06 2khaA16 ASP 45 HA -0.07 0.10 0.48 -0.75 4.63 4.38 2khaA16 ASP 45 HB2 -0.06 0.07 -0.37 -0.04 2.71 2.31 2khaA16 ASP 45 HB3 -0.05 0.02 0.04 -0.04 2.70 2.67 2khaA16 GLY 46 H -0.12 0.05 -0.04 -0.55 8.43 7.77 2khaA16 GLY 46 HA2 -0.17 -0.00 0.33 -0.51 4.01 3.66 2khaA16 GLY 46 HA3 -0.10 0.25 0.66 -0.51 4.01 4.31 2khaA16 LEU 47 H -0.31 0.14 0.07 -0.55 8.37 7.72 2khaA16 LEU 47 HA -0.56 0.00 0.31 -0.75 4.35 3.34 2khaA16 LEU 47 HB2 -0.23 0.01 0.14 -0.04 1.64 1.52 2khaA16 LEU 47 HB3 -0.30 0.06 0.00 -0.04 1.64 1.37 2khaA16 LEU 47 HG -0.64 -0.09 0.09 -0.04 1.64 0.96 2khaA16 LEU 47 HD13 -0.34 0.01 0.01 -0.04 0.93 0.56 2khaA16 LEU 47 HD23 -1.93 0.01 -0.05 -0.04 0.89 -1.12 2khaA16 GLU 48 H 0.14 0.06 0.29 -0.55 8.60 8.55 2khaA16 GLU 48 HA 0.09 0.18 0.89 -0.75 4.29 4.70 2khaA16 GLU 48 HB2 0.07 -0.03 0.12 -0.04 2.09 2.21 2khaA16 GLU 48 HB3 0.03 -0.09 0.06 -0.04 1.99 1.95 2khaA16 GLU 48 HG2 -0.00 0.08 -0.33 -0.04 2.34 2.05 2khaA16 GLU 48 HG3 -0.00 -0.06 -0.03 -0.04 2.34 2.21 2khaA16 ALA 49 H 0.06 0.18 0.10 -0.55 8.40 8.19 2khaA16 ALA 49 HA -0.20 0.05 0.25 -0.75 4.34 3.69 2khaA16 ALA 49 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2khaA16 GLY 50 H -0.05 -0.08 -0.62 -0.55 8.43 7.14 2khaA16 GLY 50 HA2 -0.05 0.01 0.15 -0.51 4.01 3.62 2khaA16 GLY 50 HA3 -0.03 -0.07 0.00 -0.51 4.01 3.40 2khaA16 HIS 51 H 0.05 0.13 -0.12 -0.55 8.41 7.93 2khaA16 HIS 51 HA -0.17 0.16 0.92 -0.75 4.63 4.79 2khaA16 HIS 51 HB2 -0.28 -0.08 0.33 -0.04 3.26 3.20 2khaA16 HIS 51 HB3 -0.84 -0.09 0.19 -0.04 3.20 2.42 2khaA16 HIS 51 HD2 -0.17 0.03 0.12 -0.04 6.97 6.91 2khaA16 HIS 51 HE1 -0.14 0.03 0.03 -0.04 7.75 7.63 2khaA16 TRP 52 H 0.17 0.42 0.27 -0.55 7.97 8.28 2khaA16 TRP 52 HA 0.19 0.04 0.41 -0.75 4.62 4.51 2khaA16 TRP 52 HB2 0.46 -0.08 0.13 -0.04 3.23 3.69 2khaA16 TRP 52 HB3 0.50 0.02 -0.03 -0.04 3.23 3.68 2khaA16 TRP 52 HD1 0.16 0.02 -0.10 -0.04 7.22 7.27 2khaA16 TRP 52 HE1 -0.06 -0.03 -0.11 -0.04 10.20 9.96 2khaA16 TRP 52 HE3 0.26 -0.07 -0.17 -0.04 7.59 7.57 2khaA16 TRP 52 HZ2 0.06 0.02 -0.16 -0.04 7.44 7.31 2khaA16 TRP 52 HZ3 0.22 0.01 -0.33 -0.04 7.13 6.99 2khaA16 TRP 52 HH2 0.17 0.02 -0.16 -0.04 7.19 7.17 2khaA16 ALA 53 H 0.17 0.28 0.34 -0.55 8.40 8.64 2khaA16 ALA 53 HA 0.24 0.40 1.09 -0.75 4.34 5.33 2khaA16 ALA 53 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 2khaA16 ARG 54 H -0.14 0.48 0.11 -0.55 8.46 8.35 2khaA16 ARG 54 HA -0.01 0.13 0.84 -0.75 4.34 4.55 2khaA16 ARG 54 HB2 0.14 0.03 -0.23 -0.04 1.90 1.80 2khaA16 ARG 54 HB3 -0.29 -0.05 0.00 -0.04 1.80 1.43 2khaA16 ARG 54 HG2 0.04 0.05 -0.04 -0.04 1.67 1.68 2khaA16 ARG 54 HG3 0.15 0.01 -0.02 -0.04 1.67 1.77 2khaA16 ARG 54 HD2 0.43 -0.01 -0.09 -0.04 3.22 3.51 2khaA16 ARG 54 HD3 0.03 -0.07 -0.27 -0.04 3.22 2.87 2khaA16 ASP 55 H -0.04 0.19 0.11 -0.55 8.40 8.11 2khaA16 ASP 55 HA -0.18 0.03 0.69 -0.75 4.63 4.42 2khaA16 ASP 55 HB2 -0.02 0.05 -0.08 -0.04 2.71 2.62 2khaA16 ASP 55 HB3 -0.05 -0.01 0.01 -0.04 2.70 2.60 2khaA16 ILE 56 H -0.12 0.40 0.10 -0.55 8.25 8.08 2khaA16 ILE 56 HA 0.16 0.22 0.84 -0.75 4.18 4.65 2khaA16 ILE 56 HB 0.51 -0.13 0.06 -0.04 1.89 2.29 2khaA16 ILE 56 HG12 0.09 0.03 -0.17 -0.04 1.49 1.40 2khaA16 ILE 56 HG13 -0.27 0.28 0.08 -0.04 1.21 1.26 2khaA16 ILE 56 HG23 0.48 -0.06 0.00 -0.04 0.93 1.31 2khaA16 ILE 56 HD13 0.21 -0.03 -0.16 -0.04 0.88 0.86 2khaA16 THR 57 H 0.29 0.21 0.07 -0.55 8.28 8.30 2khaA16 THR 57 HA 0.56 0.21 0.69 -0.75 4.39 5.09 2khaA16 THR 57 HB 0.12 0.01 0.19 -0.04 4.32 4.60 2khaA16 THR 57 HG23 0.15 0.01 0.14 -0.04 1.22 1.48 2khaA16 LYS 58 H 0.17 0.01 -0.13 -0.55 8.42 7.91 2khaA16 LYS 58 HA -0.27 0.10 0.44 -0.75 4.32 3.83 2khaA16 LYS 58 HB2 -0.02 0.21 -0.06 -0.04 1.87 1.95 2khaA16 LYS 58 HB3 -0.03 -0.07 0.11 -0.04 1.79 1.76 2khaA16 LYS 58 HG2 -0.16 0.08 -0.02 -0.04 1.46 1.32 2khaA16 LYS 58 HG3 -0.07 -0.01 0.09 -0.04 1.46 1.43 2khaA16 LYS 58 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.60 2khaA16 LYS 58 HD3 -0.07 0.11 0.04 -0.04 1.68 1.72 2khaA16 LYS 58 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.93 2khaA16 LYS 58 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 2khaA16 PRO 59 HA -1.01 -0.06 0.25 -0.51 4.44 3.11 2khaA16 PRO 59 HB2 -0.51 0.07 -0.14 -0.04 2.28 1.66 2khaA16 PRO 59 HB3 -0.91 -0.11 -0.12 -0.04 2.02 0.84 2khaA16 PRO 59 HG2 -0.59 0.08 -0.05 -0.04 2.03 1.43 2khaA16 PRO 59 HG3 -2.04 -0.04 -0.09 -0.04 2.03 -0.19 2khaA16 PRO 59 HD2 -0.52 0.20 0.06 -0.04 3.68 3.38 2khaA16 PRO 59 HD3 -1.20 0.11 -0.04 -0.04 3.65 2.49 2khaA16 LYS 60 H -0.27 0.31 0.21 -0.55 8.42 8.12 2khaA16 LYS 60 HA -0.11 0.26 0.98 -0.75 4.32 4.69 2khaA16 LYS 60 HB2 -0.03 -0.05 0.05 -0.04 1.87 1.80 2khaA16 LYS 60 HB3 -0.05 0.11 0.14 -0.04 1.79 1.94 2khaA16 LYS 60 HG2 -0.03 0.00 -0.06 -0.04 1.46 1.32 2khaA16 LYS 60 HG3 -0.05 0.00 -0.06 -0.04 1.46 1.31 2khaA16 LYS 60 HD2 -0.04 0.04 0.08 -0.04 1.69 1.74 2khaA16 LYS 60 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2khaA16 LYS 60 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2khaA16 LYS 60 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 2khaA16 GLU 61 H -0.14 0.08 0.14 -0.55 8.60 8.14 2khaA16 GLU 61 HA -0.11 0.05 0.39 -0.75 4.29 3.88 2khaA16 GLU 61 HB2 -0.06 0.13 -0.37 -0.04 2.09 1.74 2khaA16 GLU 61 HB3 -0.05 -0.01 0.16 -0.04 1.99 2.04 2khaA16 GLU 61 HG2 -0.06 -0.04 0.03 -0.04 2.34 2.23 2khaA16 GLU 61 HG3 -0.07 0.09 0.18 -0.04 2.34 2.50 2khaA16 GLY 62 H -0.14 0.18 0.09 -0.55 8.43 8.01 2khaA16 GLY 62 HA2 -0.11 0.02 0.35 -0.51 4.01 3.75 2khaA16 GLY 62 HA3 -0.07 0.20 0.50 -0.51 4.01 4.13 2khaA16 ARG 63 H -0.11 -0.14 -0.64 -0.55 8.46 7.02 2khaA16 ARG 63 HA 0.12 -0.00 0.81 -0.75 4.34 4.52 2khaA16 ARG 63 HB2 0.02 0.02 -0.12 -0.04 1.90 1.77 2khaA16 ARG 63 HB3 0.05 0.12 -0.08 -0.04 1.80 1.85 2khaA16 ARG 63 HG2 0.00 0.10 -0.13 -0.04 1.67 1.61 2khaA16 ARG 63 HG3 -0.02 0.07 -0.53 -0.04 1.67 1.15 2khaA16 ARG 63 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.02 2khaA16 ARG 63 HD3 0.00 0.02 -0.07 -0.04 3.22 3.13 2khaA16 TRP 64 H 0.44 0.42 0.27 -0.55 7.97 8.56 2khaA16 TRP 64 HA 0.03 0.04 0.76 -0.75 4.62 4.70 2khaA16 TRP 64 HB2 -0.28 0.01 -0.02 -0.04 3.23 2.89 2khaA16 TRP 64 HB3 0.31 0.08 -0.03 -0.04 3.23 3.54 2khaA16 TRP 64 HD1 -0.11 0.07 0.05 -0.04 7.22 7.20 2khaA16 TRP 64 HE1 0.00 -0.12 -0.09 -0.04 10.20 9.95 2khaA16 TRP 64 HE3 0.28 0.10 -0.21 -0.04 7.59 7.72 2khaA16 TRP 64 HZ2 0.18 -0.05 -0.49 -0.04 7.44 7.05 2khaA16 TRP 64 HZ3 0.13 -0.03 -0.77 -0.04 7.13 6.42 2khaA16 TRP 64 HH2 0.11 0.29 -0.69 -0.04 7.19 6.86 2khaA16 THR 65 H 0.30 0.22 0.09 -0.55 8.28 8.34 2khaA16 THR 65 HA 0.15 0.41 1.01 -0.75 4.39 5.20 2khaA16 THR 65 HB 0.05 -0.01 0.12 -0.04 4.32 4.45 2khaA16 THR 65 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 2khaA16 PHE 66 H 0.17 0.44 -0.02 -0.55 8.34 8.38 2khaA16 PHE 66 HA -0.03 0.21 0.90 -0.75 4.62 4.95 2khaA16 PHE 66 HB2 -0.16 0.02 -0.09 -0.04 3.15 2.87 2khaA16 PHE 66 HB3 -0.34 -0.06 0.06 -0.04 3.06 2.68 2khaA16 PHE 66 HD2 -0.69 -0.01 -0.07 -0.04 7.28 6.47 2khaA16 PHE 66 HE2 -0.29 -0.01 -0.13 -0.04 7.38 6.91 2khaA16 PHE 66 HZ 0.20 -0.03 -0.16 -0.04 7.32 7.28 2khaA16 ARG 67 H -0.15 0.26 0.03 -0.55 8.46 8.05 2khaA16 ARG 67 HA -0.41 0.19 0.70 -0.75 4.34 4.07 2khaA16 ARG 67 HB2 -0.13 -0.01 0.08 -0.04 1.90 1.80 2khaA16 ARG 67 HB3 -0.16 0.04 0.09 -0.04 1.80 1.72 2khaA16 ARG 67 HG2 -0.12 0.05 0.04 -0.04 1.67 1.61 2khaA16 ARG 67 HG3 -0.14 -0.14 -0.18 -0.04 1.67 1.17 2khaA16 ARG 67 HD2 -0.05 0.02 -0.05 -0.04 3.22 3.10 2khaA16 ARG 67 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.13 2khaA16 ASP 68 H -0.33 0.37 0.22 -0.55 8.40 8.12 2khaA16 ASP 68 HA -0.18 0.19 0.84 -0.75 4.63 4.72 2khaA16 ASP 68 HB2 -0.51 0.04 -0.20 -0.04 2.71 2.01 2khaA16 ASP 68 HB3 0.00 -0.07 -0.01 -0.04 2.70 2.58 2khaA16 ARG 69 H -0.06 0.26 0.06 -0.55 8.46 8.16 2khaA16 ARG 69 HA -0.02 0.13 0.82 -0.75 4.34 4.52 2khaA16 ARG 69 HB2 -0.03 -0.02 0.13 -0.04 1.90 1.94 2khaA16 ARG 69 HB3 -0.01 0.07 0.23 -0.04 1.80 2.04 2khaA16 ARG 69 HG2 -0.03 -0.08 -0.00 -0.04 1.67 1.52 2khaA16 ARG 69 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 2khaA16 ARG 69 HD2 -0.01 0.01 0.09 -0.04 3.22 3.27 2khaA16 ARG 69 HD3 -0.00 0.06 0.01 -0.04 3.22 3.25 2khaA16 ASN 70 H 0.01 -0.02 -0.73 -0.55 8.53 7.25 2khaA16 ASN 70 HA 0.01 0.26 0.64 -0.75 4.76 4.91 2khaA16 ASN 70 HB2 -0.01 0.01 0.14 -0.04 2.88 2.99 2khaA16 ASN 70 HB3 -0.00 0.08 -0.11 -0.04 2.79 2.72 2khaA16 ASN 70 HD21 0.00 0.05 -0.11 -0.04 7.03 6.93 2khaA16 ASN 70 HD22 0.02 0.02 -0.05 -0.04 7.74 7.68 2khaA16 ALA 71 H 0.07 0.21 -0.26 -0.55 8.40 7.87 2khaA16 ALA 71 HA 0.06 0.12 0.69 -0.75 4.34 4.46 2khaA16 ALA 71 HB3 0.44 0.03 -0.08 -0.04 1.41 1.76 2khaA16 LYS 72 H -0.04 0.19 0.05 -0.55 8.42 8.07 2khaA16 LYS 72 HA 0.05 0.13 0.43 -0.75 4.32 4.18 2khaA16 LYS 72 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 2khaA16 LYS 72 HB3 -0.02 -0.03 0.20 -0.04 1.79 1.90 2khaA16 LYS 72 HG2 0.03 0.02 -0.10 -0.04 1.46 1.36 2khaA16 LYS 72 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2khaA16 LYS 72 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2khaA16 LYS 72 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2khaA16 LYS 72 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2khaA16 LYS 72 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2khaA16 LEU 73 H 0.16 0.53 0.25 -0.55 8.37 8.77 2khaA16 LEU 73 HA 0.20 0.07 0.72 -0.75 4.35 4.59 2khaA16 LEU 73 HB2 0.29 0.08 0.10 -0.04 1.64 2.07 2khaA16 LEU 73 HB3 0.18 -0.01 -0.04 -0.04 1.64 1.73 2khaA16 LEU 73 HG 0.38 -0.05 -0.27 -0.04 1.64 1.66 2khaA16 LEU 73 HD13 0.26 0.03 0.05 -0.04 0.93 1.23 2khaA16 LEU 73 HD23 0.54 -0.01 -0.17 -0.04 0.89 1.21 2khaA16 LYS 74 H 0.16 0.15 0.14 -0.55 8.42 8.31 2khaA16 LYS 74 HA 0.23 0.21 0.89 -0.75 4.32 4.90 2khaA16 LYS 74 HB2 0.09 0.06 0.00 -0.04 1.87 1.97 2khaA16 LYS 74 HB3 0.09 0.06 -0.13 -0.04 1.79 1.77 2khaA16 LYS 74 HG2 0.10 -0.09 0.09 -0.04 1.46 1.52 2khaA16 LYS 74 HG3 0.08 0.01 -0.11 -0.04 1.46 1.39 2khaA16 LYS 74 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.65 2khaA16 LYS 74 HD3 0.05 0.02 -0.06 -0.04 1.68 1.65 2khaA16 LYS 74 HE2 0.08 0.05 -0.05 -0.04 2.99 3.03 2khaA16 LYS 74 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 2khaA16 LEU 75 H 0.23 0.15 0.10 -0.55 8.37 8.31 2khaA16 LEU 75 HA 0.30 0.29 0.23 -0.75 4.35 4.41 2khaA16 LEU 75 HB2 0.17 0.02 0.14 -0.04 1.64 1.93 2khaA16 LEU 75 HB3 0.11 -0.02 0.07 -0.04 1.64 1.75 2khaA16 LEU 75 HG 0.33 0.02 0.10 -0.04 1.64 2.05 2khaA16 LEU 75 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 2khaA16 LEU 75 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 2khaA16 GLY 76 H 0.01 0.06 -0.14 -0.55 8.43 7.82 2khaA16 GLY 76 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.84 2khaA16 GLY 76 HA3 0.03 0.23 0.80 -0.51 4.01 4.56 2khaA16 ASP 77 H 0.03 0.45 -0.33 -0.55 8.40 8.01 2khaA16 ASP 77 HA 0.03 0.06 0.46 -0.75 4.63 4.42 2khaA16 ASP 77 HB2 0.07 0.06 0.09 -0.04 2.71 2.88 2khaA16 ASP 77 HB3 0.05 -0.03 0.06 -0.04 2.70 2.74 2khaA16 LYS 78 H 0.05 0.11 0.25 -0.55 8.42 8.28 2khaA16 LYS 78 HA -0.14 0.18 1.03 -0.75 4.32 4.64 2khaA16 LYS 78 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 2khaA16 LYS 78 HB3 0.06 -0.08 0.09 -0.04 1.79 1.82 2khaA16 LYS 78 HG2 -0.66 0.08 0.00 -0.04 1.46 0.84 2khaA16 LYS 78 HG3 -0.22 0.07 0.22 -0.04 1.46 1.49 2khaA16 LYS 78 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 2khaA16 LYS 78 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 2khaA16 LYS 78 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 2khaA16 LYS 78 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 2khaA16 ILE 79 H -0.14 0.68 0.41 -0.55 8.25 8.65 2khaA16 ILE 79 HA 0.29 0.19 1.04 -0.75 4.18 4.95 2khaA16 ILE 79 HB 0.34 0.03 -0.01 -0.04 1.89 2.21 2khaA16 ILE 79 HG12 0.37 -0.01 -0.20 -0.04 1.49 1.62 2khaA16 ILE 79 HG13 0.55 0.05 -0.09 -0.04 1.21 1.68 2khaA16 ILE 79 HG23 0.47 -0.04 -0.31 -0.04 0.93 1.01 2khaA16 ILE 79 HD13 0.20 0.02 -0.50 -0.04 0.88 0.55 2khaA16 TYR 80 H 0.50 0.47 0.21 -0.55 8.29 8.91 2khaA16 TYR 80 HA 0.29 0.35 0.91 -0.75 4.56 5.36 2khaA16 TYR 80 HB2 0.21 0.17 -0.06 -0.04 3.06 3.33 2khaA16 TYR 80 HB3 0.16 -0.08 0.02 -0.04 2.98 3.04 2khaA16 TYR 80 HD2 0.11 -0.04 -0.15 -0.04 7.15 7.04 2khaA16 TYR 80 HE2 0.07 0.00 -0.06 -0.04 6.85 6.82 2khaA16 PHE 81 H 0.11 0.51 0.14 -0.55 8.34 8.55 2khaA16 PHE 81 HA 0.20 0.09 0.76 -0.75 4.62 4.91 2khaA16 PHE 81 HB2 -0.48 0.19 0.19 -0.04 3.15 3.01 2khaA16 PHE 81 HB3 0.11 -0.10 -0.03 -0.04 3.06 3.00 2khaA16 PHE 81 HD2 -0.23 -0.10 -0.41 -0.04 7.28 6.50 2khaA16 PHE 81 HE2 0.21 -0.04 -0.30 -0.04 7.38 7.20 2khaA16 PHE 81 HZ 0.12 0.17 -0.16 -0.04 7.32 7.41 2khaA16 TRP 82 H -0.11 0.86 0.37 -0.55 7.97 8.54 2khaA16 TRP 82 HA -0.18 0.46 0.65 -0.75 4.62 4.80 2khaA16 TRP 82 HB2 -0.06 -0.02 -0.08 -0.04 3.23 3.03 2khaA16 TRP 82 HB3 -0.05 -0.09 -0.08 -0.04 3.23 2.97 2khaA16 TRP 82 HD1 0.06 -0.04 -0.13 -0.04 7.22 7.07 2khaA16 TRP 82 HE1 0.26 0.19 -0.07 -0.04 10.20 10.54 2khaA16 TRP 82 HE3 -0.05 0.16 -0.29 -0.04 7.59 7.36 2khaA16 TRP 82 HZ2 -0.13 0.05 -0.20 -0.04 7.44 7.12 2khaA16 TRP 82 HZ3 -0.36 -0.01 -0.18 -0.04 7.13 6.54 2khaA16 TRP 82 HH2 -0.39 0.01 -0.15 -0.04 7.19 6.61 2khaA16 THR 83 H 0.13 0.15 0.08 -0.55 8.28 8.09 2khaA16 THR 83 HA -0.25 0.29 0.99 -0.75 4.39 4.67 2khaA16 THR 83 HB 0.37 0.01 0.04 -0.04 4.32 4.70 2khaA16 THR 83 HG23 0.43 0.02 -0.07 -0.04 1.22 1.55 2khaA16 TYR 84 H 0.04 0.54 0.26 -0.55 8.29 8.57 2khaA16 TYR 84 HA 0.07 0.20 0.82 -0.75 4.56 4.89 2khaA16 TYR 84 HB2 0.09 0.05 -0.25 -0.04 3.06 2.90 2khaA16 TYR 84 HB3 -0.20 -0.09 0.13 -0.04 2.98 2.77 2khaA16 TYR 84 HD2 0.00 -0.02 -0.11 -0.04 7.15 6.98 2khaA16 TYR 84 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 2khaA16 VAL 85 H -0.10 0.81 0.39 -0.55 8.24 8.79 2khaA16 VAL 85 HA -0.42 0.57 1.27 -0.75 4.13 4.79 2khaA16 VAL 85 HB -0.77 -0.04 0.09 -0.04 2.12 1.35 2khaA16 VAL 85 HG13 -0.28 -0.00 0.05 -0.04 0.97 0.70 2khaA16 VAL 85 HG23 -1.27 -0.06 -0.15 -0.04 0.95 -0.57 2khaA16 ILE 86 H -0.29 0.10 0.28 -0.55 8.25 7.79 2khaA16 ILE 86 HA -0.26 0.17 0.61 -0.75 4.18 3.94 2khaA16 ILE 86 HB -0.10 -0.09 0.21 -0.04 1.89 1.87 2khaA16 ILE 86 HG12 -0.57 0.08 -0.61 -0.04 1.49 0.35 2khaA16 ILE 86 HG13 -0.29 0.04 -0.12 -0.04 1.21 0.80 2khaA16 ILE 86 HG23 -0.08 -0.00 -0.07 -0.04 0.93 0.74 2khaA16 ILE 86 HD13 -0.85 0.01 -0.09 -0.04 0.88 -0.09 2khaA16 LYS 87 H -0.03 0.56 -0.11 -0.55 8.42 8.29 2khaA16 LYS 87 HA 0.23 0.13 0.85 -0.75 4.32 4.77 2khaA16 LYS 87 HB2 0.25 0.20 0.15 -0.04 1.87 2.43 2khaA16 LYS 87 HB3 0.51 -0.11 -0.05 -0.04 1.79 2.10 2khaA16 LYS 87 HG2 0.28 0.30 0.09 -0.04 1.46 2.09 2khaA16 LYS 87 HG3 0.15 0.00 0.02 -0.04 1.46 1.59 2khaA16 LYS 87 HD2 0.35 0.00 -0.01 -0.04 1.69 1.99 2khaA16 LYS 87 HD3 0.44 -0.04 0.00 -0.04 1.68 2.05 2khaA16 LYS 87 HE2 0.14 -0.01 0.04 -0.04 2.99 3.12 2khaA16 LYS 87 HE3 0.14 0.05 0.10 -0.04 2.99 3.23 2khaA16 ASP 88 H 0.05 0.06 -0.60 -0.55 8.40 7.36 2khaA16 ASP 88 HA 0.03 0.00 0.28 -0.75 4.63 4.19 2khaA16 ASP 88 HB2 0.06 0.01 -0.29 -0.04 2.71 2.45 2khaA16 ASP 88 HB3 0.05 0.18 0.47 -0.04 2.70 3.35 2khaA16 GLY 89 H -0.01 0.06 0.01 -0.55 8.43 7.95 2khaA16 GLY 89 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 2khaA16 GLY 89 HA3 -0.00 0.16 0.42 -0.51 4.01 4.08 2khaA16 LEU 90 H -0.07 -0.13 -0.60 -0.55 8.37 7.03 2khaA16 LEU 90 HA -0.16 0.20 0.69 -0.75 4.35 4.32 2khaA16 LEU 90 HB2 0.00 -0.07 0.02 -0.04 1.64 1.55 2khaA16 LEU 90 HB3 -0.07 0.03 0.03 -0.04 1.64 1.59 2khaA16 LEU 90 HG 0.01 0.14 -0.78 -0.04 1.64 0.96 2khaA16 LEU 90 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 2khaA16 LEU 90 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2khaA16 GLY 91 H -0.19 0.14 -0.02 -0.55 8.43 7.81 2khaA16 GLY 91 HA2 -0.41 0.13 0.67 -0.51 4.01 3.89 2khaA16 GLY 91 HA3 -0.18 0.03 0.37 -0.51 4.01 3.73 2khaA16 TYR 92 H -0.16 0.34 0.26 -0.55 8.29 8.19 2khaA16 TYR 92 HA 0.04 0.16 0.71 -0.75 4.56 4.71 2khaA16 TYR 92 HB2 -0.16 -0.08 -0.03 -0.04 3.06 2.75 2khaA16 TYR 92 HB3 -0.04 -0.01 -0.09 -0.04 2.98 2.80 2khaA16 TYR 92 HD2 -0.14 -0.10 -0.15 -0.04 7.15 6.72 2khaA16 TYR 92 HE2 0.07 0.02 -0.12 -0.04 6.85 6.78 2khaA16 ARG 93 H 0.17 0.23 0.19 -0.55 8.46 8.49 2khaA16 ARG 93 HA 0.25 0.22 0.98 -0.75 4.34 5.03 2khaA16 ARG 93 HB2 0.51 0.06 0.07 -0.04 1.90 2.50 2khaA16 ARG 93 HB3 0.41 -0.07 0.04 -0.04 1.80 2.15 2khaA16 ARG 93 HG2 0.09 -0.04 0.20 -0.04 1.67 1.88 2khaA16 ARG 93 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.58 2khaA16 ARG 93 HD2 -0.15 0.02 -0.04 -0.04 3.22 3.00 2khaA16 ARG 93 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.14 2khaA16 GLN 94 H 0.18 0.16 0.14 -0.55 8.47 8.40 2khaA16 GLN 94 HA 0.05 0.27 0.92 -0.75 4.36 4.84 2khaA16 GLN 94 HB2 0.07 0.08 0.03 -0.04 2.15 2.29 2khaA16 GLN 94 HB3 0.06 -0.14 0.29 -0.04 2.02 2.19 2khaA16 GLN 94 HG2 -0.01 0.11 0.04 -0.04 2.40 2.50 2khaA16 GLN 94 HG3 0.02 0.24 0.10 -0.04 2.39 2.71 2khaA16 GLN 94 HE21 -0.15 -0.06 0.11 -0.04 6.97 6.83 2khaA16 GLN 94 HE22 0.07 0.17 0.09 -0.04 7.69 7.97 2khaA16 ASP 95 H 0.07 0.30 -0.10 -0.55 8.40 8.12 2khaA16 ASP 95 HA 0.18 0.12 0.81 -0.75 4.63 4.98 2khaA16 ASP 95 HB2 -0.04 -0.07 0.13 -0.04 2.71 2.67 2khaA16 ASP 95 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 2khaA16 ASN 96 H 0.03 0.09 0.20 -0.55 8.53 8.31 2khaA16 ASN 96 HA 0.04 -0.02 0.39 -0.75 4.76 4.42 2khaA16 ASN 96 HB2 -0.01 -0.08 -0.04 -0.04 2.88 2.71 2khaA16 ASN 96 HB3 -0.01 0.23 -0.01 -0.04 2.79 2.96 2khaA16 ASN 96 HD21 0.01 -0.03 0.11 -0.04 7.03 7.08 2khaA16 ASN 96 HD22 0.02 -0.01 0.08 -0.04 7.74 7.80 2khaA16 GLY 97 H -0.15 0.23 -0.27 -0.55 8.43 7.69 2khaA16 GLY 97 HA2 -0.12 0.12 0.57 -0.51 4.01 4.07 2khaA16 GLY 97 HA3 -0.57 0.04 0.25 -0.51 4.01 3.22 2khaA16 GLU 98 H -0.01 0.25 0.21 -0.55 8.60 8.50 2khaA16 GLU 98 HA 0.13 0.18 0.63 -0.75 4.29 4.48 2khaA16 GLU 98 HB2 0.02 0.06 -0.10 -0.04 2.09 2.03 2khaA16 GLU 98 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 2khaA16 GLU 98 HG2 -0.23 -0.03 0.24 -0.04 2.34 2.28 2khaA16 GLU 98 HG3 -0.84 -0.05 0.13 -0.04 2.34 1.54 2khaA16 TRP 99 H 0.22 0.31 0.25 -0.55 7.97 8.20 2khaA16 TRP 99 HA 0.04 0.19 0.82 -0.75 4.62 4.92 2khaA16 TRP 99 HB2 0.17 0.08 -0.16 -0.04 3.23 3.28 2khaA16 TRP 99 HB3 0.02 -0.06 -0.10 -0.04 3.23 3.06 2khaA16 TRP 99 HD1 0.01 0.03 0.15 -0.04 7.22 7.37 2khaA16 TRP 99 HE1 -0.06 0.03 0.04 -0.04 10.20 10.17 2khaA16 TRP 99 HE3 -0.19 -0.10 -0.26 -0.04 7.59 7.00 2khaA16 TRP 99 HZ2 -0.17 -0.29 -0.01 -0.04 7.44 6.93 2khaA16 TRP 99 HZ3 -0.22 -0.03 -0.18 -0.04 7.13 6.66 2khaA16 TRP 99 HH2 -0.27 -0.05 -0.32 -0.04 7.19 6.52 2khaA16 THR 100 H -1.27 0.18 0.17 -0.55 8.28 6.82 2khaA16 THR 100 HA -0.48 0.21 0.98 -0.75 4.39 4.34 2khaA16 THR 100 HB -0.31 0.06 0.06 -0.04 4.32 4.08 2khaA16 THR 100 HG23 -0.51 0.01 -0.03 -0.04 1.22 0.66 2khaA16 VAL 101 H -0.44 0.30 0.27 -0.55 8.24 7.82 2khaA16 VAL 101 HA -0.96 0.25 0.86 -0.75 4.13 3.52 2khaA16 VAL 101 HB -0.14 0.03 0.07 -0.04 2.12 2.04 2khaA16 VAL 101 HG13 -0.17 -0.03 -0.11 -0.04 0.97 0.62 2khaA16 VAL 101 HG23 -0.20 -0.10 -0.49 -0.04 0.95 0.12 2khaA16 THR 102 H -0.28 0.06 0.14 -0.55 8.28 7.65 2khaA16 THR 102 HA 0.05 -0.09 0.51 -0.75 4.39 4.10 2khaA16 THR 102 HB -0.02 0.08 0.04 -0.04 4.32 4.38 2khaA16 THR 102 HG23 -0.02 0.03 0.10 -0.04 1.22 1.29 2khaA16 GLU 103 H -0.28 0.02 -0.63 -0.55 8.60 7.16 2khaA16 GLU 103 HA 0.16 0.22 0.91 -0.75 4.29 4.82 2khaA16 GLU 103 HB2 -0.04 -0.07 -0.13 -0.04 2.09 1.80 2khaA16 GLU 103 HB3 -0.00 -0.01 -0.12 -0.04 1.99 1.81 2khaA16 GLU 103 HG2 0.06 0.02 0.01 -0.04 2.34 2.40 2khaA16 GLU 103 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 2khaA16 PHE 104 H 0.27 0.21 0.16 -0.55 8.34 8.43 2khaA16 PHE 104 HA 0.15 0.16 0.98 -0.75 4.62 5.16 2khaA16 PHE 104 HB2 0.02 -0.09 -0.02 -0.04 3.15 3.02 2khaA16 PHE 104 HB3 0.27 0.14 -0.12 -0.04 3.06 3.30 2khaA16 PHE 104 HD2 0.16 -0.01 -0.47 -0.04 7.28 6.92 2khaA16 PHE 104 HE2 0.07 0.00 -0.14 -0.04 7.38 7.27 2khaA16 PHE 104 HZ 0.06 -0.20 -0.37 -0.04 7.32 6.77 2khaA16 VAL 105 H 0.20 0.73 0.11 -0.55 8.24 8.73 2khaA16 VAL 105 HA 0.07 -0.10 0.88 -0.75 4.13 4.23 2khaA16 VAL 105 HB 0.05 0.04 -0.50 -0.04 2.12 1.67 2khaA16 VAL 105 HG13 0.08 -0.01 -0.28 -0.04 0.97 0.72 2khaA16 VAL 105 HG23 0.06 -0.02 -0.39 -0.04 0.95 0.55 2khaA16 ASN 106 H 0.04 1.65 0.26 -0.55 8.53 9.94 2khaA16 ASN 106 HA 0.06 0.11 0.58 -0.75 4.76 4.76 2khaA16 ASN 106 HB2 0.01 0.30 -0.01 -0.04 2.88 3.13 2khaA16 ASN 106 HB3 0.02 -0.27 0.04 -0.04 2.79 2.55 2khaA16 ASN 106 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 2khaA16 ASN 106 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 2khaA16 GLU 107 H 0.06 0.22 0.18 -0.55 8.60 8.52 2khaA16 GLU 107 HA 0.04 0.09 0.32 -0.75 4.29 3.99 2khaA16 GLU 107 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 2khaA16 GLU 107 HB3 0.05 0.13 0.16 -0.04 1.99 2.28 2khaA16 GLU 107 HG2 0.03 -0.14 0.03 -0.04 2.34 2.21 2khaA16 GLU 107 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 2khaA16 ASP 108 H 0.02 -0.12 -0.80 -0.55 8.40 6.96 2khaA16 ASP 108 HA 0.01 0.14 0.46 -0.75 4.63 4.49 2khaA16 ASP 108 HB2 0.01 -0.05 0.02 -0.04 2.71 2.64 2khaA16 ASP 108 HB3 0.01 -0.04 -0.08 -0.04 2.70 2.54 2khaA16 GLY 109 H 0.02 0.46 -0.16 -0.55 8.43 8.20 2khaA16 GLY 109 HA2 0.00 0.02 0.16 -0.51 4.01 3.67 2khaA16 GLY 109 HA3 -0.00 0.21 0.84 -0.51 4.01 4.55 2khaA16 THR 110 H 0.01 -0.05 0.04 -0.55 8.28 7.73 2khaA16 THR 110 HA 0.02 0.28 0.91 -0.75 4.39 4.84 2khaA16 THR 110 HB 0.01 0.06 0.09 -0.04 4.32 4.44 2khaA16 THR 110 HG23 0.00 -0.00 -0.23 -0.04 1.22 0.95 2khaA16 PRO 111 HA 0.04 0.01 0.40 -0.51 4.44 4.38 2khaA16 PRO 111 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 2khaA16 PRO 111 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 2khaA16 PRO 111 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2khaA16 PRO 111 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2khaA16 PRO 111 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2khaA16 PRO 111 HD3 0.02 0.17 0.20 -0.04 3.65 4.00 2khaA16 ALA 112 H 0.04 0.68 0.59 -0.55 8.40 9.17 2khaA16 ALA 112 HA -0.04 -0.07 0.30 -0.75 4.34 3.77 2khaA16 ALA 112 HB3 -0.15 -0.02 -0.11 -0.04 1.41 1.09 2khaA16 ASP 113 H -0.11 0.13 0.16 -0.55 8.40 8.03 2khaA16 ASP 113 HA -0.05 0.21 0.76 -0.75 4.63 4.80 2khaA16 ASP 113 HB2 -0.03 0.10 -0.14 -0.04 2.71 2.60 2khaA16 ASP 113 HB3 -0.03 -0.07 -0.01 -0.04 2.70 2.55 2khaA16 THR 114 H -0.04 0.11 0.16 -0.55 8.28 7.96 2khaA16 THR 114 HA -0.06 0.14 0.67 -0.75 4.39 4.39 2khaA16 THR 114 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 2khaA16 THR 114 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 2khaA16 SER 115 H -0.02 -0.10 -0.00 -0.55 8.46 7.79 2khaA16 SER 115 HA -0.01 -0.04 0.28 -0.75 4.49 3.96 2khaA16 SER 115 HB2 -0.00 0.20 0.03 -0.04 3.95 4.14 2khaA16 SER 115 HB3 -0.00 -0.09 0.08 -0.04 3.93 3.87 2khaA16 LEU 116 H -0.00 0.03 0.09 -0.55 8.37 7.94 2khaA16 LEU 116 HA -0.00 -0.04 0.41 -0.75 4.35 3.96 2khaA16 LEU 116 HB2 -0.00 0.11 -0.42 -0.04 1.64 1.28 2khaA16 LEU 116 HB3 -0.00 0.02 0.15 -0.04 1.64 1.78 2khaA16 LEU 116 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2khaA16 LEU 116 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.86 2khaA16 LEU 116 HD23 0.00 -0.02 0.03 -0.04 0.89 0.85 2khaA16 GLU 117 H -0.00 0.13 0.12 -0.55 8.60 8.31 2khaA16 GLU 117 HA -0.00 0.24 0.82 -0.75 4.29 4.59 2khaA16 GLU 117 HB2 -0.00 -0.05 -0.02 -0.04 2.09 1.97 2khaA16 GLU 117 HB3 -0.00 0.08 -0.00 -0.04 1.99 2.02 2khaA16 GLU 117 HG2 -0.01 0.08 -0.16 -0.04 2.34 2.21 2khaA16 GLU 117 HG3 -0.01 -0.14 -0.87 -0.04 2.34 1.29 2khaA16 PRO 118 HA -0.00 0.12 0.26 -0.51 4.44 4.31 2khaA16 PRO 118 HB2 -0.00 0.03 0.07 -0.04 2.28 2.34 2khaA16 PRO 118 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 2khaA16 PRO 118 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 2khaA16 PRO 118 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2khaA16 PRO 118 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 2khaA16 PRO 118 HD3 -0.00 0.18 0.12 -0.04 3.65 3.91