============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 58 1.000 -16.655 -7.305 0.384 -99.200 -91.000 HIS 91 0.900 -2.032 -0.328 1.344 -99.200 -91.000 TRP 102 1.040 -15.950 -0.523 -4.833 -99.200 -91.000 TRP6 102 1.020 -13.780 -1.278 -4.187 -99.200 -91.000 HIS 106 0.900 -25.152 -1.315 5.578 -99.200 -91.000 TYR 113 0.840 -22.691 -8.497 9.551 -99.200 -91.000 HIS 131 0.900 -6.708 11.901 -8.198 -99.200 -91.000 HIS 132 0.900 -0.777 7.745 -7.878 -99.200 -91.000 HIS 134 0.900 -7.450 14.637 -4.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kloA9 PRO 1 HA -0.00 -0.11 0.22 -0.51 4.44 4.04 2kloA9 PRO 1 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.29 2kloA9 PRO 1 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.99 2kloA9 PRO 1 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.04 2kloA9 PRO 1 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.99 2kloA9 PRO 1 HD2 -0.00 -0.02 0.04 -0.04 3.68 3.66 2kloA9 PRO 1 HD3 -0.00 -0.02 0.03 -0.04 3.65 3.63 2kloA9 ALA 2 H -0.00 0.05 0.10 -0.55 8.40 8.00 2kloA9 ALA 2 HA -0.00 0.09 0.62 -0.75 4.34 4.29 2kloA9 ALA 2 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.49 2kloA9 ALA 3 H -0.00 0.05 0.15 -0.55 8.40 8.06 2kloA9 ALA 3 HA -0.00 0.14 0.58 -0.75 4.34 4.31 2kloA9 ALA 3 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2kloA9 SER 4 H -0.00 0.11 -0.03 -0.55 8.46 7.99 2kloA9 SER 4 HA -0.00 0.14 0.65 -0.75 4.49 4.52 2kloA9 SER 4 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 2kloA9 SER 4 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2kloA9 PRO 5 HA -0.00 0.11 0.55 -0.51 4.44 4.59 2kloA9 PRO 5 HB2 -0.00 0.03 0.10 -0.04 2.28 2.37 2kloA9 PRO 5 HB3 -0.00 0.00 0.10 -0.04 2.02 2.09 2kloA9 PRO 5 HG2 -0.00 0.04 -0.08 -0.04 2.03 1.95 2kloA9 PRO 5 HG3 -0.00 0.03 -0.00 -0.04 2.03 2.02 2kloA9 PRO 5 HD2 -0.00 0.15 0.03 -0.04 3.68 3.82 2kloA9 PRO 5 HD3 -0.00 0.02 -0.08 -0.04 3.65 3.55 2kloA9 SER 6 H -0.00 0.28 0.23 -0.55 8.46 8.42 2kloA9 SER 6 HA -0.00 0.09 0.47 -0.75 4.49 4.29 2kloA9 SER 6 HB2 -0.00 -0.04 -0.12 -0.04 3.95 3.75 2kloA9 SER 6 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2kloA9 ALA 7 H -0.00 0.43 0.24 -0.55 8.40 8.52 2kloA9 ALA 7 HA -0.00 0.11 0.55 -0.75 4.34 4.25 2kloA9 ALA 7 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 2kloA9 LEU 8 H -0.00 0.19 0.14 -0.55 8.37 8.15 2kloA9 LEU 8 HA -0.00 0.07 0.30 -0.75 4.35 3.96 2kloA9 LEU 8 HB2 -0.00 0.10 -0.19 -0.04 1.64 1.51 2kloA9 LEU 8 HB3 -0.00 0.02 0.19 -0.04 1.64 1.82 2kloA9 LEU 8 HG -0.00 0.02 0.05 -0.04 1.64 1.67 2kloA9 LEU 8 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 2kloA9 LEU 8 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2kloA9 LYS 9 H -0.00 -0.07 -0.66 -0.55 8.42 7.13 2kloA9 LYS 9 HA -0.00 0.10 0.56 -0.75 4.32 4.23 2kloA9 LYS 9 HB2 -0.00 -0.03 -0.06 -0.04 1.87 1.74 2kloA9 LYS 9 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 2kloA9 LYS 9 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.34 2kloA9 LYS 9 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 2kloA9 LYS 9 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 2kloA9 LYS 9 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2kloA9 LYS 9 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2kloA9 LYS 9 HE3 -0.00 0.13 -0.04 -0.04 2.99 3.04 2kloA9 GLY 10 H -0.00 0.41 0.30 -0.55 8.43 8.59 2kloA9 GLY 10 HA2 -0.00 0.03 0.44 -0.51 4.01 3.97 2kloA9 GLY 10 HA3 -0.00 0.08 0.27 -0.51 4.01 3.85 2kloA9 VAL 11 H -0.00 0.32 0.23 -0.55 8.24 8.24 2kloA9 VAL 11 HA 0.00 0.17 0.48 -0.75 4.13 4.03 2kloA9 VAL 11 HB -0.00 0.25 -0.04 -0.04 2.12 2.29 2kloA9 VAL 11 HG13 -0.00 -0.05 -0.08 -0.04 0.97 0.80 2kloA9 VAL 11 HG23 0.00 0.00 0.11 -0.04 0.95 1.01 2kloA9 SER 12 H 0.00 0.27 0.15 -0.55 8.46 8.34 2kloA9 SER 12 HA 0.00 0.14 0.44 -0.75 4.49 4.32 2kloA9 SER 12 HB2 0.00 0.02 0.15 -0.04 3.95 4.09 2kloA9 SER 12 HB3 0.00 0.08 0.12 -0.04 3.93 4.09 2kloA9 GLN 13 H 0.00 0.09 -0.65 -0.55 8.47 7.36 2kloA9 GLN 13 HA 0.00 0.11 0.51 -0.75 4.36 4.22 2kloA9 GLN 13 HB2 -0.00 0.00 0.06 -0.04 2.15 2.18 2kloA9 GLN 13 HB3 -0.00 0.07 0.01 -0.04 2.02 2.07 2kloA9 GLN 13 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.29 2kloA9 GLN 13 HG3 -0.00 0.08 0.00 -0.04 2.39 2.44 2kloA9 GLN 13 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2kloA9 GLN 13 HE22 0.00 0.05 -0.02 -0.04 7.69 7.68 2kloA9 ALA 14 H -0.00 0.22 -0.04 -0.55 8.40 8.03 2kloA9 ALA 14 HA -0.00 0.09 0.33 -0.75 4.34 4.00 2kloA9 ALA 14 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 2kloA9 LEU 15 H 0.00 0.03 -1.01 -0.55 8.37 6.84 2kloA9 LEU 15 HA 0.00 0.17 0.74 -0.75 4.35 4.51 2kloA9 LEU 15 HB2 0.00 0.02 0.02 -0.04 1.64 1.63 2kloA9 LEU 15 HB3 0.00 0.01 0.13 -0.04 1.64 1.73 2kloA9 LEU 15 HG 0.00 0.03 -0.23 -0.04 1.64 1.39 2kloA9 LEU 15 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2kloA9 LEU 15 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2kloA9 LEU 16 H 0.00 0.56 0.18 -0.55 8.37 8.57 2kloA9 LEU 16 HA 0.00 0.06 0.46 -0.75 4.35 4.11 2kloA9 LEU 16 HB2 0.00 0.09 0.24 -0.04 1.64 1.93 2kloA9 LEU 16 HB3 0.00 -0.03 0.06 -0.04 1.64 1.62 2kloA9 LEU 16 HG 0.00 -0.01 0.09 -0.04 1.64 1.68 2kloA9 LEU 16 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2kloA9 LEU 16 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2kloA9 GLU 17 H 0.00 0.49 -0.21 -0.55 8.60 8.34 2kloA9 GLU 17 HA 0.00 -0.00 0.34 -0.75 4.29 3.87 2kloA9 GLU 17 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 2kloA9 GLU 17 HB3 -0.00 0.05 0.06 -0.04 1.99 2.06 2kloA9 GLU 17 HG2 -0.00 -0.05 -0.03 -0.04 2.34 2.22 2kloA9 GLU 17 HG3 -0.00 -0.00 -0.22 -0.04 2.34 2.07 2kloA9 ARG 18 H 0.00 0.35 -0.54 -0.55 8.46 7.71 2kloA9 ARG 18 HA 0.00 0.03 0.29 -0.75 4.34 3.91 2kloA9 ARG 18 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 2kloA9 ARG 18 HB3 0.00 0.05 0.07 -0.04 1.80 1.87 2kloA9 ARG 18 HG2 0.00 0.09 -0.02 -0.04 1.67 1.70 2kloA9 ARG 18 HG3 0.00 -0.05 -0.25 -0.04 1.67 1.33 2kloA9 ARG 18 HD2 0.00 0.05 0.07 -0.04 3.22 3.30 2kloA9 ARG 18 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 2kloA9 ILE 19 H 0.00 0.50 -0.45 -0.55 8.25 7.75 2kloA9 ILE 19 HA 0.00 0.09 0.55 -0.75 4.18 4.07 2kloA9 ILE 19 HB 0.00 0.04 0.24 -0.04 1.89 2.12 2kloA9 ILE 19 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 2kloA9 ILE 19 HG13 0.00 0.04 0.11 -0.04 1.21 1.32 2kloA9 ILE 19 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 2kloA9 ILE 19 HD13 0.00 -0.01 0.08 -0.04 0.88 0.91 2kloA9 ARG 20 H 0.00 0.22 0.06 -0.55 8.46 8.18 2kloA9 ARG 20 HA 0.00 -0.00 0.29 -0.75 4.34 3.87 2kloA9 ARG 20 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.96 2kloA9 ARG 20 HB3 0.00 0.00 0.14 -0.04 1.80 1.90 2kloA9 ARG 20 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 2kloA9 ARG 20 HG3 0.00 0.13 0.13 -0.04 1.67 1.88 2kloA9 ARG 20 HD2 -0.00 -0.06 -0.35 -0.04 3.22 2.76 2kloA9 ARG 20 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 2kloA9 ALA 21 H 0.00 0.25 -0.75 -0.55 8.40 7.36 2kloA9 ALA 21 HA -0.00 -0.00 0.44 -0.75 4.34 4.02 2kloA9 ALA 21 HB3 -0.00 0.07 0.03 -0.04 1.41 1.47 2kloA9 LYS 22 H 0.00 0.69 -0.15 -0.55 8.42 8.41 2kloA9 LYS 22 HA 0.00 0.08 0.55 -0.75 4.32 4.19 2kloA9 LYS 22 HB2 0.00 0.05 0.15 -0.04 1.87 2.03 2kloA9 LYS 22 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 2kloA9 LYS 22 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 2kloA9 LYS 22 HG3 0.00 0.27 0.16 -0.04 1.46 1.85 2kloA9 LYS 22 HD2 0.00 -0.01 0.12 -0.04 1.69 1.76 2kloA9 LYS 22 HD3 0.00 -0.06 0.04 -0.04 1.68 1.62 2kloA9 LYS 22 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 2kloA9 LYS 22 HE3 0.00 0.07 -0.02 -0.04 2.99 3.00 2kloA9 GLU 23 H 0.00 0.17 -0.11 -0.55 8.60 8.11 2kloA9 GLU 23 HA 0.00 0.13 0.54 -0.75 4.29 4.20 2kloA9 GLU 23 HB2 0.00 0.06 0.18 -0.04 2.09 2.29 2kloA9 GLU 23 HB3 0.00 0.00 0.07 -0.04 1.99 2.02 2kloA9 GLU 23 HG2 0.00 0.01 0.01 -0.04 2.34 2.31 2kloA9 GLU 23 HG3 0.00 0.01 -0.09 -0.04 2.34 2.22 2kloA9 VAL 24 H -0.00 0.52 0.06 -0.55 8.24 8.27 2kloA9 VAL 24 HA -0.00 0.03 0.27 -0.75 4.13 3.67 2kloA9 VAL 24 HB -0.00 0.07 0.13 -0.04 2.12 2.28 2kloA9 VAL 24 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 2kloA9 VAL 24 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 2kloA9 GLN 25 H -0.00 0.21 -0.86 -0.55 8.47 7.28 2kloA9 GLN 25 HA -0.00 -0.00 0.25 -0.75 4.36 3.85 2kloA9 GLN 25 HB2 0.00 0.12 0.00 -0.04 2.15 2.23 2kloA9 GLN 25 HB3 -0.00 -0.06 0.07 -0.04 2.02 1.99 2kloA9 GLN 25 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.36 2kloA9 GLN 25 HG3 0.00 0.02 -0.12 -0.04 2.39 2.24 2kloA9 GLN 25 HE21 0.00 0.51 0.25 -0.04 6.97 7.69 2kloA9 GLN 25 HE22 0.00 -0.10 0.08 -0.04 7.69 7.63 2kloA9 LYS 26 H -0.00 0.33 -0.40 -0.55 8.42 7.79 2kloA9 LYS 26 HA -0.00 0.05 0.47 -0.75 4.32 4.09 2kloA9 LYS 26 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 2kloA9 LYS 26 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 2kloA9 LYS 26 HG2 0.00 0.13 0.09 -0.04 1.46 1.64 2kloA9 LYS 26 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 2kloA9 LYS 26 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2kloA9 LYS 26 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 2kloA9 LYS 26 HE2 0.00 -0.04 -0.18 -0.04 2.99 2.73 2kloA9 LYS 26 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2kloA9 GLN 27 H -0.00 0.43 -0.06 -0.55 8.47 8.29 2kloA9 GLN 27 HA -0.00 0.16 0.73 -0.75 4.36 4.50 2kloA9 GLN 27 HB2 -0.00 0.05 0.08 -0.04 2.15 2.25 2kloA9 GLN 27 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 2kloA9 GLN 27 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 2kloA9 GLN 27 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.34 2kloA9 GLN 27 HE21 -0.00 -0.06 -0.16 -0.04 6.97 6.70 2kloA9 GLN 27 HE22 -0.00 0.02 -0.06 -0.04 7.69 7.60 2kloA9 LEU 28 H -0.00 0.18 -0.33 -0.55 8.37 7.67 2kloA9 LEU 28 HA -0.00 0.03 0.35 -0.75 4.35 3.97 2kloA9 LEU 28 HB2 -0.00 0.12 0.13 -0.04 1.64 1.85 2kloA9 LEU 28 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 2kloA9 LEU 28 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 2kloA9 LEU 28 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 2kloA9 LEU 28 HD23 -0.00 0.00 -0.21 -0.04 0.89 0.64 2kloA9 ALA 29 H -0.00 0.16 -0.51 -0.55 8.40 7.50 2kloA9 ALA 29 HA -0.00 -0.06 0.33 -0.75 4.34 3.85 2kloA9 ALA 29 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 2kloA9 ARG 30 H -0.00 0.27 0.31 -0.55 8.46 8.49 2kloA9 ARG 30 HA -0.00 0.10 0.60 -0.75 4.34 4.28 2kloA9 ARG 30 HB2 -0.00 0.22 -0.16 -0.04 1.90 1.92 2kloA9 ARG 30 HB3 -0.00 -0.07 -0.03 -0.04 1.80 1.66 2kloA9 ARG 30 HG2 -0.00 -0.05 -0.04 -0.04 1.67 1.54 2kloA9 ARG 30 HG3 -0.00 0.04 0.10 -0.04 1.67 1.76 2kloA9 ARG 30 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 2kloA9 ARG 30 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.07 2kloA9 MET 31 H -0.00 0.30 0.16 -0.55 8.47 8.38 2kloA9 MET 31 HA -0.00 0.12 0.82 -0.75 4.52 4.71 2kloA9 MET 31 HB2 -0.00 -0.00 0.13 -0.04 2.15 2.23 2kloA9 MET 31 HB3 -0.00 0.01 0.05 -0.04 2.03 2.05 2kloA9 MET 31 HG2 -0.00 0.04 -0.57 -0.04 2.63 2.06 2kloA9 MET 31 HG3 -0.00 0.01 -0.10 -0.04 2.56 2.43 2kloA9 MET 31 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2kloA9 THR 32 H -0.00 0.38 0.25 -0.55 8.28 8.36 2kloA9 THR 32 HA -0.00 0.13 0.41 -0.75 4.39 4.18 2kloA9 THR 32 HB -0.00 0.19 -0.10 -0.04 4.32 4.37 2kloA9 THR 32 HG23 -0.00 -0.03 -0.15 -0.04 1.22 1.00 2kloA9 ARG 33 H -0.00 0.23 0.01 -0.55 8.46 8.15 2kloA9 ARG 33 HA -0.00 0.09 0.84 -0.75 4.34 4.51 2kloA9 ARG 33 HB2 -0.00 0.02 0.14 -0.04 1.90 2.02 2kloA9 ARG 33 HB3 -0.00 0.03 0.13 -0.04 1.80 1.91 2kloA9 ARG 33 HG2 -0.00 0.06 0.03 -0.04 1.67 1.72 2kloA9 ARG 33 HG3 -0.00 -0.03 -0.30 -0.04 1.67 1.29 2kloA9 ARG 33 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 2kloA9 ARG 33 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 2kloA9 CYS 34 H -0.00 0.06 -0.05 -0.55 8.50 7.96 2kloA9 CYS 34 HA -0.00 0.17 0.59 -0.75 4.58 4.58 2kloA9 CYS 34 HB2 -0.00 -0.03 0.02 -0.04 2.97 2.91 2kloA9 CYS 34 HB3 -0.00 0.04 0.04 -0.04 2.97 3.00 2kloA9 PRO 35 HA -0.00 0.13 0.34 -0.51 4.44 4.40 2kloA9 PRO 35 HB2 -0.00 0.08 0.06 -0.04 2.28 2.37 2kloA9 PRO 35 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 2kloA9 PRO 35 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 2kloA9 PRO 35 HG3 -0.00 0.13 0.04 -0.04 2.03 2.15 2kloA9 PRO 35 HD2 -0.00 -0.08 0.12 -0.04 3.68 3.67 2kloA9 PRO 35 HD3 -0.00 0.21 0.13 -0.04 3.65 3.95 2kloA9 GLU 36 H -0.00 -0.00 -0.37 -0.55 8.60 7.68 2kloA9 GLU 36 HA -0.00 0.10 0.33 -0.75 4.29 3.96 2kloA9 GLU 36 HB2 -0.00 0.05 0.06 -0.04 2.09 2.15 2kloA9 GLU 36 HB3 -0.00 0.06 0.10 -0.04 1.99 2.11 2kloA9 GLU 36 HG2 -0.00 -0.23 -0.03 -0.04 2.34 2.04 2kloA9 GLU 36 HG3 -0.00 0.07 -0.21 -0.04 2.34 2.16 2kloA9 GLN 37 H -0.01 0.45 -0.44 -0.55 8.47 7.93 2kloA9 GLN 37 HA -0.01 0.06 0.39 -0.75 4.36 4.04 2kloA9 GLN 37 HB2 -0.01 0.10 0.12 -0.04 2.15 2.31 2kloA9 GLN 37 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 2kloA9 GLN 37 HG2 -0.02 -0.10 0.09 -0.04 2.40 2.33 2kloA9 GLN 37 HG3 -0.01 0.01 0.08 -0.04 2.39 2.42 2kloA9 GLN 37 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.94 2kloA9 GLN 37 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 2kloA9 GLU 38 H -0.01 0.46 -0.37 -0.55 8.60 8.13 2kloA9 GLU 38 HA -0.01 -0.00 0.32 -0.75 4.29 3.85 2kloA9 GLU 38 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 2kloA9 GLU 38 HB3 -0.00 0.02 0.09 -0.04 1.99 2.05 2kloA9 GLU 38 HG2 -0.00 -0.02 -0.19 -0.04 2.34 2.09 2kloA9 GLU 38 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 2kloA9 LEU 39 H -0.01 0.35 -0.26 -0.55 8.37 7.90 2kloA9 LEU 39 HA -0.00 0.05 0.36 -0.75 4.35 4.00 2kloA9 LEU 39 HB2 -0.00 0.02 0.03 -0.04 1.64 1.65 2kloA9 LEU 39 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 2kloA9 LEU 39 HG -0.00 0.16 0.13 -0.04 1.64 1.89 2kloA9 LEU 39 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 2kloA9 LEU 39 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2kloA9 ARG 40 H -0.01 0.43 -0.15 -0.55 8.46 8.17 2kloA9 ARG 40 HA -0.02 0.06 0.62 -0.75 4.34 4.25 2kloA9 ARG 40 HB2 -0.02 0.12 0.20 -0.04 1.90 2.15 2kloA9 ARG 40 HB3 -0.03 0.00 0.02 -0.04 1.80 1.74 2kloA9 ARG 40 HG2 -0.02 0.01 0.05 -0.04 1.67 1.67 2kloA9 ARG 40 HG3 -0.02 0.00 0.06 -0.04 1.67 1.67 2kloA9 ARG 40 HD2 -0.01 0.02 0.10 -0.04 3.22 3.28 2kloA9 ARG 40 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2kloA9 LEU 41 H -0.02 0.36 -0.03 -0.55 8.37 8.14 2kloA9 LEU 41 HA -0.03 0.03 0.33 -0.75 4.35 3.92 2kloA9 LEU 41 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 2kloA9 LEU 41 HB3 -0.01 0.00 0.04 -0.04 1.64 1.63 2kloA9 LEU 41 HG -0.02 0.10 -0.20 -0.04 1.64 1.49 2kloA9 LEU 41 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2kloA9 LEU 41 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.78 2kloA9 GLN 42 H -0.01 0.78 -0.02 -0.55 8.47 8.67 2kloA9 GLN 42 HA -0.01 -0.01 0.29 -0.75 4.36 3.88 2kloA9 GLN 42 HB2 -0.00 0.09 0.11 -0.04 2.15 2.31 2kloA9 GLN 42 HB3 -0.00 0.01 -0.05 -0.04 2.02 1.94 2kloA9 GLN 42 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.32 2kloA9 GLN 42 HG3 -0.00 -0.00 0.00 -0.04 2.39 2.34 2kloA9 GLN 42 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.87 2kloA9 GLN 42 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2kloA9 ARG 43 H -0.01 0.45 -0.15 -0.55 8.46 8.20 2kloA9 ARG 43 HA -0.01 0.05 0.51 -0.75 4.34 4.14 2kloA9 ARG 43 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 2kloA9 ARG 43 HB3 0.01 0.01 0.17 -0.04 1.80 1.95 2kloA9 ARG 43 HG2 0.01 -0.07 0.10 -0.04 1.67 1.67 2kloA9 ARG 43 HG3 -0.01 0.17 0.31 -0.04 1.67 2.10 2kloA9 ARG 43 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.19 2kloA9 ARG 43 HD3 -0.01 0.04 -0.19 -0.04 3.22 3.02 2kloA9 LEU 44 H -0.03 0.64 -0.09 -0.55 8.37 8.34 2kloA9 LEU 44 HA -0.04 0.01 0.44 -0.75 4.35 4.00 2kloA9 LEU 44 HB2 -0.06 0.14 0.14 -0.04 1.64 1.81 2kloA9 LEU 44 HB3 -0.13 -0.07 0.04 -0.04 1.64 1.45 2kloA9 LEU 44 HG -0.05 0.10 0.09 -0.04 1.64 1.74 2kloA9 LEU 44 HD13 -0.12 -0.03 -0.12 -0.04 0.93 0.63 2kloA9 LEU 44 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 2kloA9 GLU 45 H -0.02 0.67 -0.08 -0.55 8.60 8.63 2kloA9 GLU 45 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 2kloA9 GLU 45 HB2 -0.01 0.14 0.11 -0.04 2.09 2.29 2kloA9 GLU 45 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.91 2kloA9 GLU 45 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 2kloA9 GLU 45 HG3 0.00 -0.09 -0.11 -0.04 2.34 2.10 2kloA9 ARG 46 H -0.05 0.41 -0.76 -0.55 8.46 7.52 2kloA9 ARG 46 HA -0.04 0.01 0.56 -0.75 4.34 4.13 2kloA9 ARG 46 HB2 -0.04 0.14 0.14 -0.04 1.90 2.09 2kloA9 ARG 46 HB3 -0.15 0.07 0.05 -0.04 1.80 1.73 2kloA9 ARG 46 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 2kloA9 ARG 46 HG3 -0.04 -0.17 0.12 -0.04 1.67 1.54 2kloA9 ARG 46 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2kloA9 ARG 46 HD3 -0.00 0.06 -0.00 -0.04 3.22 3.24 2kloA9 LEU 47 H -0.06 0.50 -0.31 -0.55 8.37 7.95 2kloA9 LEU 47 HA -0.11 -0.00 0.35 -0.75 4.35 3.84 2kloA9 LEU 47 HB2 0.02 0.14 0.18 -0.04 1.64 1.94 2kloA9 LEU 47 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 2kloA9 LEU 47 HG -0.03 0.06 0.13 -0.04 1.64 1.76 2kloA9 LEU 47 HD13 0.20 0.01 0.04 -0.04 0.93 1.14 2kloA9 LEU 47 HD23 0.02 -0.05 0.01 -0.04 0.89 0.83 2kloA9 PRO 48 HA -0.05 0.04 0.39 -0.51 4.44 4.30 2kloA9 PRO 48 HB2 -0.03 0.00 -0.04 -0.04 2.28 2.17 2kloA9 PRO 48 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 2kloA9 PRO 48 HG2 -0.02 0.10 -0.01 -0.04 2.03 2.07 2kloA9 PRO 48 HG3 -0.02 0.03 0.03 -0.04 2.03 2.02 2kloA9 PRO 48 HD2 -0.02 0.24 -0.09 -0.04 3.68 3.78 2kloA9 PRO 48 HD3 -0.02 0.12 0.07 -0.04 3.65 3.78 2kloA9 GLU 49 H -0.02 0.24 -0.62 -0.55 8.60 7.65 2kloA9 GLU 49 HA 0.00 0.02 0.42 -0.75 4.29 3.99 2kloA9 GLU 49 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 2kloA9 GLU 49 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 2kloA9 GLU 49 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2kloA9 GLU 49 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 2kloA9 LEU 50 H -0.01 0.71 0.05 -0.55 8.37 8.57 2kloA9 LEU 50 HA 0.05 0.00 0.37 -0.75 4.35 4.02 2kloA9 LEU 50 HB2 -0.00 0.18 0.15 -0.04 1.64 1.93 2kloA9 LEU 50 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.60 2kloA9 LEU 50 HG 0.21 -0.01 -0.01 -0.04 1.64 1.79 2kloA9 LEU 50 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 2kloA9 LEU 50 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 2kloA9 ALA 51 H 0.03 0.47 -0.19 -0.55 8.40 8.17 2kloA9 ALA 51 HA 0.26 -0.00 0.32 -0.75 4.34 4.17 2kloA9 ALA 51 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 2kloA9 ARG 52 H 0.04 0.61 -0.25 -0.55 8.46 8.31 2kloA9 ARG 52 HA 0.09 -0.03 0.48 -0.75 4.34 4.12 2kloA9 ARG 52 HB2 0.03 0.19 0.20 -0.04 1.90 2.28 2kloA9 ARG 52 HB3 0.04 -0.08 0.02 -0.04 1.80 1.74 2kloA9 ARG 52 HG2 0.01 -0.10 0.02 -0.04 1.67 1.56 2kloA9 ARG 52 HG3 -0.01 0.12 0.07 -0.04 1.67 1.81 2kloA9 ARG 52 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2kloA9 ARG 52 HD3 0.00 0.03 -0.04 -0.04 3.22 3.18 2kloA9 VAL 53 H 0.06 0.60 -0.06 -0.55 8.24 8.30 2kloA9 VAL 53 HA 0.06 -0.01 0.43 -0.75 4.13 3.85 2kloA9 VAL 53 HB 0.06 0.08 0.17 -0.04 2.12 2.40 2kloA9 VAL 53 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.90 2kloA9 VAL 53 HG23 0.04 0.04 0.01 -0.04 0.95 1.00 2kloA9 LEU 54 H 0.10 0.73 -0.09 -0.55 8.37 8.57 2kloA9 LEU 54 HA 0.03 -0.04 0.29 -0.75 4.35 3.87 2kloA9 LEU 54 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 2kloA9 LEU 54 HB3 0.16 0.17 0.14 -0.04 1.64 2.07 2kloA9 LEU 54 HG -0.64 0.02 -0.24 -0.04 1.64 0.74 2kloA9 LEU 54 HD13 -0.60 -0.03 -0.06 -0.04 0.93 0.19 2kloA9 LEU 54 HD23 -0.30 -0.00 -0.06 -0.04 0.89 0.48 2kloA9 ARG 55 H 0.18 0.51 -0.15 -0.55 8.46 8.45 2kloA9 ARG 55 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 2kloA9 ARG 55 HB2 0.19 -0.03 0.07 -0.04 1.90 2.09 2kloA9 ARG 55 HB3 0.45 -0.01 0.09 -0.04 1.80 2.29 2kloA9 ARG 55 HG2 0.21 0.07 0.13 -0.04 1.67 2.04 2kloA9 ARG 55 HG3 0.13 0.15 0.07 -0.04 1.67 1.98 2kloA9 ARG 55 HD2 0.12 0.00 -0.02 -0.04 3.22 3.29 2kloA9 ARG 55 HD3 0.13 -0.06 0.02 -0.04 3.22 3.27 2kloA9 ASN 56 H 0.10 0.57 -0.23 -0.55 8.53 8.42 2kloA9 ASN 56 HA 0.07 -0.03 0.39 -0.75 4.76 4.44 2kloA9 ASN 56 HB2 0.06 0.13 0.24 -0.04 2.88 3.28 2kloA9 ASN 56 HB3 0.05 -0.08 0.03 -0.04 2.79 2.75 2kloA9 ASN 56 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 2kloA9 ASN 56 HD22 0.04 -0.07 -0.10 -0.04 7.74 7.57 2kloA9 VAL 57 H 0.10 0.69 -0.01 -0.55 8.24 8.47 2kloA9 VAL 57 HA 0.07 -0.01 0.37 -0.75 4.13 3.81 2kloA9 VAL 57 HB 0.20 0.04 0.10 -0.04 2.12 2.41 2kloA9 VAL 57 HG13 0.06 -0.03 -0.05 -0.04 0.97 0.91 2kloA9 VAL 57 HG23 0.08 0.02 -0.05 -0.04 0.95 0.96 2kloA9 PHE 58 H 0.34 0.61 -0.04 -0.55 8.34 8.69 2kloA9 PHE 58 HA -0.03 -0.03 0.25 -0.75 4.62 4.06 2kloA9 PHE 58 HB2 -0.06 0.13 0.10 -0.04 3.15 3.27 2kloA9 PHE 58 HB3 -0.06 -0.00 -0.08 -0.04 3.06 2.88 2kloA9 PHE 58 HD2 -0.09 0.02 -0.05 -0.04 7.28 7.12 2kloA9 PHE 58 HE2 -0.09 -0.03 -0.20 -0.04 7.38 7.01 2kloA9 PHE 58 HZ -0.09 -0.06 -0.17 -0.04 7.32 6.96 2kloA9 VAL 59 H 0.14 0.59 -0.27 -0.55 8.24 8.15 2kloA9 VAL 59 HA 0.07 0.01 0.56 -0.75 4.13 4.02 2kloA9 VAL 59 HB 0.07 0.14 0.18 -0.04 2.12 2.47 2kloA9 VAL 59 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.89 2kloA9 VAL 59 HG23 0.10 -0.04 0.02 -0.04 0.95 0.99 2kloA9 SER 60 H 0.06 0.59 0.00 -0.55 8.46 8.57 2kloA9 SER 60 HA 0.02 -0.02 0.43 -0.75 4.49 4.17 2kloA9 SER 60 HB2 0.04 0.15 0.17 -0.04 3.95 4.27 2kloA9 SER 60 HB3 0.03 0.06 0.19 -0.04 3.93 4.16 2kloA9 GLU 61 H 0.00 0.62 -0.14 -0.55 8.60 8.53 2kloA9 GLU 61 HA -0.04 -0.03 0.26 -0.75 4.29 3.73 2kloA9 GLU 61 HB2 -0.09 0.10 0.02 -0.04 2.09 2.08 2kloA9 GLU 61 HB3 -0.14 0.12 0.02 -0.04 1.99 1.95 2kloA9 GLU 61 HG2 -0.20 -0.04 -0.00 -0.04 2.34 2.06 2kloA9 GLU 61 HG3 -0.09 -0.02 0.12 -0.04 2.34 2.31 2kloA9 ARG 62 H -0.01 0.38 -0.68 -0.55 8.46 7.60 2kloA9 ARG 62 HA -0.01 0.04 0.28 -0.75 4.34 3.90 2kloA9 ARG 62 HB2 -0.01 0.07 -0.21 -0.04 1.90 1.70 2kloA9 ARG 62 HB3 -0.02 0.07 0.08 -0.04 1.80 1.89 2kloA9 ARG 62 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.62 2kloA9 ARG 62 HG3 -0.01 -0.04 0.18 -0.04 1.67 1.76 2kloA9 ARG 62 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2kloA9 ARG 62 HD3 -0.00 -0.08 0.04 -0.04 3.22 3.14 2kloA9 LYS 63 H -0.07 0.20 -0.53 -0.55 8.42 7.46 2kloA9 LYS 63 HA -0.04 0.13 0.85 -0.75 4.32 4.49 2kloA9 LYS 63 HB2 -0.07 -0.06 0.15 -0.04 1.87 1.85 2kloA9 LYS 63 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.70 2kloA9 LYS 63 HG2 -0.11 0.16 -0.05 -0.04 1.46 1.42 2kloA9 LYS 63 HG3 -0.20 -0.01 -0.04 -0.04 1.46 1.16 2kloA9 LYS 63 HD2 -0.11 -0.12 0.06 -0.04 1.69 1.48 2kloA9 LYS 63 HD3 -0.07 0.04 0.12 -0.04 1.68 1.73 2kloA9 LYS 63 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 2kloA9 LYS 63 HE3 -0.05 0.18 0.04 -0.04 2.99 3.12 2kloA9 PRO 64 HA 0.03 0.18 0.64 -0.51 4.44 4.78 2kloA9 PRO 64 HB2 0.01 -0.02 0.10 -0.04 2.28 2.33 2kloA9 PRO 64 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 2kloA9 PRO 64 HG2 -0.04 0.01 0.01 -0.04 2.03 1.97 2kloA9 PRO 64 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2kloA9 PRO 64 HD2 -0.05 0.08 0.26 -0.04 3.68 3.93 2kloA9 PRO 64 HD3 -0.03 0.18 0.19 -0.04 3.65 3.96 2kloA9 ALA 65 H -0.08 0.15 -0.11 -0.55 8.40 7.81 2kloA9 ALA 65 HA 0.00 0.29 1.08 -0.75 4.34 4.97 2kloA9 ALA 65 HB3 -0.05 -0.02 0.00 -0.04 1.41 1.30 2kloA9 LEU 66 H -0.00 0.70 0.33 -0.55 8.37 8.85 2kloA9 LEU 66 HA -0.13 0.12 0.84 -0.75 4.35 4.42 2kloA9 LEU 66 HB2 -0.36 0.03 -0.02 -0.04 1.64 1.24 2kloA9 LEU 66 HB3 -0.19 -0.04 -0.09 -0.04 1.64 1.28 2kloA9 LEU 66 HG -0.74 -0.02 -0.12 -0.04 1.64 0.71 2kloA9 LEU 66 HD13 -0.23 -0.00 0.03 -0.04 0.93 0.69 2kloA9 LEU 66 HD23 -1.17 0.06 -0.37 -0.04 0.89 -0.63 2kloA9 THR 67 H -0.18 0.14 0.18 -0.55 8.28 7.87 2kloA9 THR 67 HA -0.91 0.23 0.66 -0.75 4.39 3.62 2kloA9 THR 67 HB -0.28 -0.23 0.12 -0.04 4.32 3.88 2kloA9 THR 67 HG23 -0.71 -0.00 0.13 -0.04 1.22 0.59 2kloA9 MET 68 H -0.29 0.73 0.33 -0.55 8.47 8.69 2kloA9 MET 68 HA -0.05 0.10 0.29 -0.75 4.52 4.10 2kloA9 MET 68 HB2 -0.06 0.05 0.05 -0.04 2.15 2.14 2kloA9 MET 68 HB3 -0.07 -0.03 0.10 -0.04 2.03 1.98 2kloA9 MET 68 HG2 -0.02 0.02 -0.03 -0.04 2.63 2.55 2kloA9 MET 68 HG3 -0.02 -0.01 0.01 -0.04 2.56 2.50 2kloA9 MET 68 HE3 0.02 0.00 -0.15 -0.04 2.10 1.93 2kloA9 GLU 69 H -0.15 0.10 -0.14 -0.55 8.60 7.86 2kloA9 GLU 69 HA -0.05 0.09 0.36 -0.75 4.29 3.93 2kloA9 GLU 69 HB2 -0.08 0.05 0.12 -0.04 2.09 2.13 2kloA9 GLU 69 HB3 -0.12 -0.09 0.12 -0.04 1.99 1.85 2kloA9 GLU 69 HG2 -0.05 0.00 -0.18 -0.04 2.34 2.08 2kloA9 GLU 69 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 2kloA9 VAL 70 H -0.11 0.05 -0.15 -0.55 8.24 7.48 2kloA9 VAL 70 HA -0.05 0.07 0.35 -0.75 4.13 3.74 2kloA9 VAL 70 HB -0.11 0.03 0.15 -0.04 2.12 2.15 2kloA9 VAL 70 HG13 -0.08 0.03 -0.07 -0.04 0.97 0.82 2kloA9 VAL 70 HG23 -0.09 0.00 0.08 -0.04 0.95 0.90 2kloA9 VAL 71 H -0.05 0.53 -0.14 -0.55 8.24 8.04 2kloA9 VAL 71 HA 0.05 0.07 0.36 -0.75 4.13 3.85 2kloA9 VAL 71 HB 0.09 0.01 -0.02 -0.04 2.12 2.16 2kloA9 VAL 71 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 2kloA9 VAL 71 HG23 0.16 0.00 -0.05 -0.04 0.95 1.02 2kloA9 CYS 72 H -0.02 0.36 -0.47 -0.55 8.50 7.83 2kloA9 CYS 72 HA 0.00 0.01 0.47 -0.75 4.58 4.31 2kloA9 CYS 72 HB2 -0.01 0.05 0.10 -0.04 2.97 3.06 2kloA9 CYS 72 HB3 -0.02 0.09 0.23 -0.04 2.97 3.23 2kloA9 ALA 73 H -0.01 0.70 0.10 -0.55 8.40 8.63 2kloA9 ALA 73 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 2kloA9 ALA 73 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2kloA9 ARG 74 H 0.01 0.53 -0.22 -0.55 8.46 8.22 2kloA9 ARG 74 HA 0.02 0.03 0.37 -0.75 4.34 4.00 2kloA9 ARG 74 HB2 0.03 0.06 0.12 -0.04 1.90 2.08 2kloA9 ARG 74 HB3 0.05 -0.02 -0.06 -0.04 1.80 1.73 2kloA9 ARG 74 HG2 0.00 0.01 0.01 -0.04 1.67 1.66 2kloA9 ARG 74 HG3 0.02 -0.04 -0.08 -0.04 1.67 1.53 2kloA9 ARG 74 HD2 0.01 0.00 -0.04 -0.04 3.22 3.16 2kloA9 ARG 74 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 2kloA9 MET 75 H 0.02 0.44 -0.27 -0.55 8.47 8.12 2kloA9 MET 75 HA 0.04 0.05 0.54 -0.75 4.52 4.40 2kloA9 MET 75 HB2 0.02 0.12 0.25 -0.04 2.15 2.50 2kloA9 MET 75 HB3 0.02 -0.08 -0.03 -0.04 2.03 1.90 2kloA9 MET 75 HG2 0.03 -0.05 -0.02 -0.04 2.63 2.55 2kloA9 MET 75 HG3 0.04 -0.04 0.01 -0.04 2.56 2.53 2kloA9 MET 75 HE3 0.06 0.01 -0.12 -0.04 2.10 2.00 2kloA9 VAL 76 H 0.01 0.72 0.05 -0.55 8.24 8.47 2kloA9 VAL 76 HA 0.01 0.02 0.47 -0.75 4.13 3.87 2kloA9 VAL 76 HB 0.00 0.01 0.14 -0.04 2.12 2.23 2kloA9 VAL 76 HG13 0.00 0.03 0.06 -0.04 0.97 1.02 2kloA9 VAL 76 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 2kloA9 ASP 77 H 0.01 0.56 -0.28 -0.55 8.40 8.14 2kloA9 ASP 77 HA 0.01 -0.02 0.29 -0.75 4.63 4.16 2kloA9 ASP 77 HB2 0.02 0.13 0.13 -0.04 2.71 2.94 2kloA9 ASP 77 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 2kloA9 SER 78 H 0.03 0.40 -0.63 -0.55 8.46 7.71 2kloA9 SER 78 HA 0.03 0.04 0.52 -0.75 4.49 4.34 2kloA9 SER 78 HB2 0.05 0.22 0.21 -0.04 3.95 4.38 2kloA9 SER 78 HB3 0.06 -0.09 0.04 -0.04 3.93 3.90 2kloA9 CYS 79 H 0.02 0.63 -0.33 -0.55 8.50 8.28 2kloA9 CYS 79 HA 0.03 0.02 0.38 -0.75 4.58 4.26 2kloA9 CYS 79 HB2 0.01 -0.09 0.17 -0.04 2.97 3.02 2kloA9 CYS 79 HB3 0.01 0.04 0.17 -0.04 2.97 3.14 2kloA9 GLN 80 H 0.02 0.34 -0.73 -0.55 8.47 7.55 2kloA9 GLN 80 HA 0.01 0.04 0.34 -0.75 4.36 4.00 2kloA9 GLN 80 HB2 0.02 0.08 0.05 -0.04 2.15 2.26 2kloA9 GLN 80 HB3 0.01 -0.03 0.17 -0.04 2.02 2.13 2kloA9 GLN 80 HG2 0.01 0.07 0.05 -0.04 2.40 2.49 2kloA9 GLN 80 HG3 0.01 0.01 0.08 -0.04 2.39 2.45 2kloA9 GLN 80 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 2kloA9 GLN 80 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 2kloA9 THR 81 H 0.02 0.15 -1.26 -0.55 8.28 6.64 2kloA9 THR 81 HA 0.02 0.14 0.67 -0.75 4.39 4.46 2kloA9 THR 81 HB 0.03 0.04 -0.08 -0.04 4.32 4.27 2kloA9 THR 81 HG23 0.04 -0.00 -0.20 -0.04 1.22 1.02 2kloA9 ALA 82 H 0.02 0.32 0.07 -0.55 8.40 8.26 2kloA9 ALA 82 HA 0.01 0.02 0.42 -0.75 4.34 4.05 2kloA9 ALA 82 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2kloA9 LEU 83 H 0.02 0.28 0.23 -0.55 8.37 8.35 2kloA9 LEU 83 HA 0.02 0.13 0.61 -0.75 4.35 4.36 2kloA9 LEU 83 HB2 0.04 -0.08 0.12 -0.04 1.64 1.69 2kloA9 LEU 83 HB3 0.06 0.13 -0.02 -0.04 1.64 1.76 2kloA9 LEU 83 HG 0.04 -0.06 -0.14 -0.04 1.64 1.44 2kloA9 LEU 83 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 2kloA9 LEU 83 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 2kloA9 SER 84 H 0.01 0.12 0.16 -0.55 8.46 8.21 2kloA9 SER 84 HA -0.00 0.22 0.66 -0.75 4.49 4.62 2kloA9 SER 84 HB2 -0.01 0.04 0.15 -0.04 3.95 4.09 2kloA9 SER 84 HB3 0.00 0.09 0.13 -0.04 3.93 4.10 2kloA9 PRO 85 HA -0.02 0.15 0.37 -0.51 4.44 4.43 2kloA9 PRO 85 HB2 -0.01 0.04 0.03 -0.04 2.28 2.29 2kloA9 PRO 85 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 2kloA9 PRO 85 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.08 2kloA9 PRO 85 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2kloA9 PRO 85 HD2 -0.01 0.08 0.27 -0.04 3.68 3.99 2kloA9 PRO 85 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09 2kloA9 GLY 86 H -0.03 0.14 -0.24 -0.55 8.43 7.76 2kloA9 GLY 86 HA2 -0.04 0.09 0.46 -0.51 4.01 4.01 2kloA9 GLY 86 HA3 -0.03 0.09 0.22 -0.51 4.01 3.78 2kloA9 GLU 87 H -0.07 0.40 -0.34 -0.55 8.60 8.04 2kloA9 GLU 87 HA -0.20 0.12 0.61 -0.75 4.29 4.07 2kloA9 GLU 87 HB2 -0.07 0.11 0.12 -0.04 2.09 2.21 2kloA9 GLU 87 HB3 -0.09 0.10 0.05 -0.04 1.99 2.01 2kloA9 GLU 87 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.25 2kloA9 GLU 87 HG3 0.00 -0.24 0.15 -0.04 2.34 2.22 2kloA9 MET 88 H -0.15 0.26 -0.23 -0.55 8.47 7.80 2kloA9 MET 88 HA -0.16 0.08 0.24 -0.75 4.52 3.93 2kloA9 MET 88 HB2 -0.04 0.04 0.08 -0.04 2.15 2.18 2kloA9 MET 88 HB3 -0.05 0.06 0.06 -0.04 2.03 2.07 2kloA9 MET 88 HG2 0.00 0.01 -0.24 -0.04 2.63 2.36 2kloA9 MET 88 HG3 0.00 -0.06 -0.11 -0.04 2.56 2.35 2kloA9 MET 88 HE3 0.03 0.00 -0.16 -0.04 2.10 1.93 2kloA9 GLU 89 H -0.10 0.19 -0.29 -0.55 8.60 7.86 2kloA9 GLU 89 HA -0.03 0.03 0.40 -0.75 4.29 3.94 2kloA9 GLU 89 HB2 -0.05 0.15 0.12 -0.04 2.09 2.27 2kloA9 GLU 89 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 2kloA9 GLU 89 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 2kloA9 GLU 89 HG3 -0.04 0.13 0.12 -0.04 2.34 2.51 2kloA9 LYS 90 H -0.14 0.51 -0.19 -0.55 8.42 8.05 2kloA9 LYS 90 HA 0.00 -0.05 0.46 -0.75 4.32 3.98 2kloA9 LYS 90 HB2 -0.14 0.15 0.26 -0.04 1.87 2.10 2kloA9 LYS 90 HB3 0.04 -0.02 0.12 -0.04 1.79 1.89 2kloA9 LYS 90 HG2 -0.03 0.02 0.09 -0.04 1.46 1.49 2kloA9 LYS 90 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 2kloA9 LYS 90 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 2kloA9 LYS 90 HD3 0.02 -0.06 0.08 -0.04 1.68 1.68 2kloA9 LYS 90 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2kloA9 LYS 90 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2kloA9 HIS 91 H -0.27 0.53 -0.27 -0.55 8.41 7.85 2kloA9 HIS 91 HA 0.04 0.04 0.45 -0.75 4.63 4.42 2kloA9 HIS 91 HB2 0.04 0.06 0.06 -0.04 3.26 3.37 2kloA9 HIS 91 HB3 0.05 -0.05 0.06 -0.04 3.20 3.21 2kloA9 HIS 91 HD2 0.03 -0.05 -0.10 -0.04 6.97 6.81 2kloA9 HIS 91 HE1 0.02 -0.03 0.00 -0.04 7.75 7.69 2kloA9 LEU 92 H 0.05 0.41 -0.15 -0.55 8.37 8.12 2kloA9 LEU 92 HA 0.08 0.04 0.46 -0.75 4.35 4.18 2kloA9 LEU 92 HB2 0.02 0.08 0.19 -0.04 1.64 1.89 2kloA9 LEU 92 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.56 2kloA9 LEU 92 HG 0.05 0.15 0.06 -0.04 1.64 1.86 2kloA9 LEU 92 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.73 2kloA9 LEU 92 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2kloA9 VAL 93 H 0.04 0.70 -0.02 -0.55 8.24 8.41 2kloA9 VAL 93 HA 0.04 0.04 0.46 -0.75 4.13 3.92 2kloA9 VAL 93 HB 0.02 0.02 0.08 -0.04 2.12 2.21 2kloA9 VAL 93 HG13 0.03 0.02 0.05 -0.04 0.97 1.03 2kloA9 VAL 93 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 2kloA9 LEU 94 H 0.08 0.51 -0.16 -0.55 8.37 8.26 2kloA9 LEU 94 HA 0.08 -0.01 0.33 -0.75 4.35 3.99 2kloA9 LEU 94 HB2 0.09 -0.09 0.14 -0.04 1.64 1.73 2kloA9 LEU 94 HB3 0.10 0.21 0.23 -0.04 1.64 2.15 2kloA9 LEU 94 HG 0.11 0.19 0.08 -0.04 1.64 1.98 2kloA9 LEU 94 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.76 2kloA9 LEU 94 HD23 0.11 0.01 0.03 -0.04 0.89 1.00 2kloA9 LEU 95 H 0.11 0.41 -0.37 -0.55 8.37 7.98 2kloA9 LEU 95 HA 0.12 -0.00 0.39 -0.75 4.35 4.11 2kloA9 LEU 95 HB2 0.16 0.16 0.18 -0.04 1.64 2.10 2kloA9 LEU 95 HB3 0.34 -0.04 -0.04 -0.04 1.64 1.85 2kloA9 LEU 95 HG 0.15 0.17 0.09 -0.04 1.64 2.01 2kloA9 LEU 95 HD13 0.26 -0.03 -0.06 -0.04 0.93 1.06 2kloA9 LEU 95 HD23 0.15 -0.03 -0.02 -0.04 0.89 0.95 2kloA9 ALA 96 H 0.09 0.53 -0.06 -0.55 8.40 8.42 2kloA9 ALA 96 HA 0.09 0.07 0.35 -0.75 4.34 4.11 2kloA9 ALA 96 HB3 0.04 -0.01 0.07 -0.04 1.41 1.48 2kloA9 GLU 97 H 0.07 0.45 -0.43 -0.55 8.60 8.14 2kloA9 GLU 97 HA 0.04 0.02 0.46 -0.75 4.29 4.06 2kloA9 GLU 97 HB2 0.05 -0.01 0.04 -0.04 2.09 2.12 2kloA9 GLU 97 HB3 0.06 0.05 0.19 -0.04 1.99 2.25 2kloA9 GLU 97 HG2 0.05 -0.07 -0.04 -0.04 2.34 2.24 2kloA9 GLU 97 HG3 0.06 0.02 -0.18 -0.04 2.34 2.20 2kloA9 LEU 98 H 0.07 0.67 0.13 -0.55 8.37 8.69 2kloA9 LEU 98 HA 0.06 0.02 0.52 -0.75 4.35 4.20 2kloA9 LEU 98 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 2kloA9 LEU 98 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.55 2kloA9 LEU 98 HG 0.14 -0.03 0.03 -0.04 1.64 1.74 2kloA9 LEU 98 HD13 0.10 -0.04 0.08 -0.04 0.93 1.03 2kloA9 LEU 98 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 2kloA9 LEU 99 H 0.08 0.52 -0.28 -0.55 8.37 8.14 2kloA9 LEU 99 HA 0.05 0.09 0.80 -0.75 4.35 4.53 2kloA9 LEU 99 HB2 0.26 0.05 0.19 -0.04 1.64 2.10 2kloA9 LEU 99 HB3 0.09 -0.12 0.07 -0.04 1.64 1.64 2kloA9 LEU 99 HG 0.02 0.07 -0.02 -0.04 1.64 1.67 2kloA9 LEU 99 HD13 -0.28 -0.03 -0.05 -0.04 0.93 0.54 2kloA9 LEU 99 HD23 -0.10 0.01 -0.24 -0.04 0.89 0.52 2kloA9 PRO 100 HA 0.07 0.27 0.53 -0.51 4.44 4.79 2kloA9 PRO 100 HB2 0.03 -0.04 0.05 -0.04 2.28 2.28 2kloA9 PRO 100 HB3 0.04 0.13 0.16 -0.04 2.02 2.31 2kloA9 PRO 100 HG2 0.04 -0.09 0.07 -0.04 2.03 2.00 2kloA9 PRO 100 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2kloA9 PRO 100 HD2 0.04 0.12 0.03 -0.04 3.68 3.83 2kloA9 PRO 100 HD3 0.04 0.39 -0.28 -0.04 3.65 3.76 2kloA9 ASP 101 H 0.08 0.14 -0.18 -0.55 8.40 7.90 2kloA9 ASP 101 HA 0.08 0.12 0.42 -0.75 4.63 4.49 2kloA9 ASP 101 HB2 0.07 -0.01 0.00 -0.04 2.71 2.73 2kloA9 ASP 101 HB3 0.08 -0.02 0.06 -0.04 2.70 2.78 2kloA9 TRP 102 H 0.24 0.32 -0.68 -0.55 7.97 7.29 2kloA9 TRP 102 HA -0.01 0.06 0.90 -0.75 4.62 4.81 2kloA9 TRP 102 HB2 -0.02 -0.09 -0.03 -0.04 3.23 3.05 2kloA9 TRP 102 HB3 -0.03 0.18 0.07 -0.04 3.23 3.41 2kloA9 TRP 102 HD1 -0.02 -0.00 0.16 -0.04 7.22 7.31 2kloA9 TRP 102 HE1 -0.04 0.14 -0.01 -0.04 10.20 10.25 2kloA9 TRP 102 HE3 -0.05 0.08 -0.10 -0.04 7.59 7.47 2kloA9 TRP 102 HZ2 -0.07 -0.00 -0.03 -0.04 7.44 7.30 2kloA9 TRP 102 HZ3 -0.06 -0.01 -0.04 -0.04 7.13 6.98 2kloA9 TRP 102 HH2 -0.08 0.14 0.07 -0.04 7.19 7.29 2kloA9 LEU 103 H 0.14 0.43 0.11 -0.55 8.37 8.50 2kloA9 LEU 103 HA -0.21 0.20 0.94 -0.75 4.35 4.53 2kloA9 LEU 103 HB2 0.03 0.06 0.12 -0.04 1.64 1.82 2kloA9 LEU 103 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.45 2kloA9 LEU 103 HG -0.37 -0.03 -0.19 -0.04 1.64 1.01 2kloA9 LEU 103 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.81 2kloA9 LEU 103 HD23 -0.32 0.01 -0.04 -0.04 0.89 0.50 2kloA9 SER 104 H -0.01 0.62 0.28 -0.55 8.46 8.80 2kloA9 SER 104 HA 0.00 0.15 0.93 -0.75 4.49 4.82 2kloA9 SER 104 HB2 0.13 -0.08 0.01 -0.04 3.95 3.97 2kloA9 SER 104 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 2kloA9 LEU 105 H -0.04 0.18 0.19 -0.55 8.37 8.15 2kloA9 LEU 105 HA 0.07 0.14 0.82 -0.75 4.35 4.62 2kloA9 LEU 105 HB2 -0.04 0.01 0.14 -0.04 1.64 1.71 2kloA9 LEU 105 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 2kloA9 LEU 105 HG 0.02 -0.00 -0.05 -0.04 1.64 1.56 2kloA9 LEU 105 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2kloA9 LEU 105 HD23 0.03 0.02 -0.01 -0.04 0.89 0.90 2kloA9 HIS 106 H 0.14 0.73 0.27 -0.55 8.41 9.02 2kloA9 HIS 106 HA 0.02 0.11 0.73 -0.75 4.63 4.74 2kloA9 HIS 106 HB2 0.06 -0.05 -0.13 -0.04 3.26 3.10 2kloA9 HIS 106 HB3 -0.01 -0.01 -0.09 -0.04 3.20 3.05 2kloA9 HIS 106 HD2 0.04 0.06 -0.46 -0.04 6.97 6.56 2kloA9 HIS 106 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.62 2kloA9 ARG 107 H 0.03 0.20 0.10 -0.55 8.46 8.24 2kloA9 ARG 107 HA 0.10 0.01 0.81 -0.75 4.34 4.51 2kloA9 ARG 107 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 2kloA9 ARG 107 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 2kloA9 ARG 107 HG2 0.03 0.00 -0.08 -0.04 1.67 1.58 2kloA9 ARG 107 HG3 0.05 0.11 -0.16 -0.04 1.67 1.63 2kloA9 ARG 107 HD2 0.05 -0.07 0.03 -0.04 3.22 3.18 2kloA9 ARG 107 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 2kloA9 ILE 108 H 0.13 0.57 0.43 -0.55 8.25 8.84 2kloA9 ILE 108 HA 0.03 0.17 0.88 -0.75 4.18 4.50 2kloA9 ILE 108 HB 0.11 -0.09 0.14 -0.04 1.89 2.01 2kloA9 ILE 108 HG12 0.12 0.12 -0.03 -0.04 1.49 1.66 2kloA9 ILE 108 HG13 -0.41 -0.02 -0.07 -0.04 1.21 0.67 2kloA9 ILE 108 HG23 -0.05 0.00 0.02 -0.04 0.93 0.87 2kloA9 ILE 108 HD13 -0.05 0.01 -0.33 -0.04 0.88 0.47 2kloA9 ARG 109 H 0.02 0.20 0.13 -0.55 8.46 8.26 2kloA9 ARG 109 HA 0.02 0.09 0.27 -0.75 4.34 3.97 2kloA9 ARG 109 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 2kloA9 ARG 109 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 2kloA9 ARG 109 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 2kloA9 ARG 109 HG3 0.01 -0.05 -0.20 -0.04 1.67 1.40 2kloA9 ARG 109 HD2 0.01 0.02 -0.04 -0.04 3.22 3.18 2kloA9 ARG 109 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2kloA9 THR 110 H 0.06 -0.05 -0.98 -0.55 8.28 6.76 2kloA9 THR 110 HA 0.04 0.17 0.77 -0.75 4.39 4.62 2kloA9 THR 110 HB 0.04 -0.02 -0.11 -0.04 4.32 4.18 2kloA9 THR 110 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.17 2kloA9 ASP 111 H 0.13 0.24 0.17 -0.55 8.40 8.40 2kloA9 ASP 111 HA 0.04 0.09 0.55 -0.75 4.63 4.56 2kloA9 ASP 111 HB2 0.10 -0.01 -0.47 -0.04 2.71 2.30 2kloA9 ASP 111 HB3 -0.01 0.02 -0.07 -0.04 2.70 2.61 2kloA9 THR 112 H -0.01 0.11 0.26 -0.55 8.28 8.09 2kloA9 THR 112 HA 0.15 0.15 1.00 -0.75 4.39 4.94 2kloA9 THR 112 HB -0.00 -0.08 0.15 -0.04 4.32 4.35 2kloA9 THR 112 HG23 0.05 0.03 0.00 -0.04 1.22 1.26 2kloA9 TYR 113 H 0.24 0.57 0.39 -0.55 8.29 8.94 2kloA9 TYR 113 HA 0.02 0.05 0.89 -0.75 4.56 4.76 2kloA9 TYR 113 HB2 0.06 0.10 0.04 -0.04 3.06 3.21 2kloA9 TYR 113 HB3 0.01 0.09 0.02 -0.04 2.98 3.05 2kloA9 TYR 113 HD2 -0.02 0.03 -0.47 -0.04 7.15 6.65 2kloA9 TYR 113 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.63 2kloA9 VAL 114 H 0.18 0.66 0.40 -0.55 8.24 8.94 2kloA9 VAL 114 HA 0.20 0.21 0.93 -0.75 4.13 4.71 2kloA9 VAL 114 HB 0.17 -0.04 0.00 -0.04 2.12 2.21 2kloA9 VAL 114 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 2kloA9 VAL 114 HG23 0.07 -0.03 -0.18 -0.04 0.95 0.77 2kloA9 LYS 115 H 0.17 0.72 0.45 -0.55 8.42 9.21 2kloA9 LYS 115 HA 0.13 0.28 0.95 -0.75 4.32 4.92 2kloA9 LYS 115 HB2 0.21 0.01 0.01 -0.04 1.87 2.06 2kloA9 LYS 115 HB3 0.09 0.01 -0.06 -0.04 1.79 1.79 2kloA9 LYS 115 HG2 -0.03 0.13 -0.05 -0.04 1.46 1.48 2kloA9 LYS 115 HG3 -0.22 -0.07 -0.12 -0.04 1.46 1.01 2kloA9 LYS 115 HD2 -0.13 -0.04 -0.07 -0.04 1.69 1.40 2kloA9 LYS 115 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 2kloA9 LYS 115 HE2 0.03 0.07 -0.03 -0.04 2.99 3.02 2kloA9 LYS 115 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2kloA9 LEU 116 H 0.10 0.47 0.32 -0.55 8.37 8.71 2kloA9 LEU 116 HA -0.23 0.40 0.90 -0.75 4.35 4.67 2kloA9 LEU 116 HB2 -0.55 -0.04 -0.24 -0.04 1.64 0.78 2kloA9 LEU 116 HB3 -0.15 -0.01 -0.04 -0.04 1.64 1.39 2kloA9 LEU 116 HG -1.17 0.06 0.03 -0.04 1.64 0.52 2kloA9 LEU 116 HD13 -1.84 -0.02 -0.11 -0.04 0.93 -1.07 2kloA9 LEU 116 HD23 -0.62 -0.03 -0.29 -0.04 0.89 -0.09 2kloA9 ASP 117 H -0.13 0.51 0.22 -0.55 8.40 8.45 2kloA9 ASP 117 HA 0.08 0.08 0.76 -0.75 4.63 4.79 2kloA9 ASP 117 HB2 0.27 0.15 0.31 -0.04 2.71 3.40 2kloA9 ASP 117 HB3 0.19 -0.15 0.13 -0.04 2.70 2.83 2kloA9 LYS 118 H 0.09 0.34 0.18 -0.55 8.42 8.47 2kloA9 LYS 118 HA 0.22 0.12 0.54 -0.75 4.32 4.44 2kloA9 LYS 118 HB2 0.09 -0.00 0.05 -0.04 1.87 1.96 2kloA9 LYS 118 HB3 0.11 0.02 0.08 -0.04 1.79 1.95 2kloA9 LYS 118 HG2 0.10 -0.00 -0.05 -0.04 1.46 1.47 2kloA9 LYS 118 HG3 0.10 0.05 -0.08 -0.04 1.46 1.48 2kloA9 LYS 118 HD2 0.10 -0.04 -0.09 -0.04 1.69 1.62 2kloA9 LYS 118 HD3 0.18 0.00 -0.50 -0.04 1.68 1.32 2kloA9 LYS 118 HE2 0.10 0.01 0.00 -0.04 2.99 3.06 2kloA9 LYS 118 HE3 0.06 -0.07 -0.05 -0.04 2.99 2.89 2kloA9 ALA 119 H 0.11 0.00 -0.24 -0.55 8.40 7.72 2kloA9 ALA 119 HA 0.06 0.16 0.56 -0.75 4.34 4.36 2kloA9 ALA 119 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 2kloA9 VAL 120 H 0.15 0.20 -0.46 -0.55 8.24 7.58 2kloA9 VAL 120 HA 0.04 0.06 0.45 -0.75 4.13 3.92 2kloA9 VAL 120 HB 0.17 0.04 0.05 -0.04 2.12 2.34 2kloA9 VAL 120 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 2kloA9 VAL 120 HG23 -0.03 -0.00 -0.03 -0.04 0.95 0.84 2kloA9 ASP 121 H -0.03 0.15 0.10 -0.55 8.40 8.07 2kloA9 ASP 121 HA -0.02 0.19 0.68 -0.75 4.63 4.72 2kloA9 ASP 121 HB2 -0.02 0.12 0.13 -0.04 2.71 2.90 2kloA9 ASP 121 HB3 -0.05 -0.05 0.23 -0.04 2.70 2.78 2kloA9 LEU 122 H -0.05 0.38 0.17 -0.55 8.37 8.33 2kloA9 LEU 122 HA -0.23 0.08 0.38 -0.75 4.35 3.83 2kloA9 LEU 122 HB2 -0.03 0.14 0.12 -0.04 1.64 1.83 2kloA9 LEU 122 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.54 2kloA9 LEU 122 HG -0.03 0.07 -0.02 -0.04 1.64 1.62 2kloA9 LEU 122 HD13 -0.18 -0.03 -0.03 -0.04 0.93 0.65 2kloA9 LEU 122 HD23 -0.17 0.03 -0.04 -0.04 0.89 0.67 2kloA9 ALA 123 H -0.07 0.10 -0.25 -0.55 8.40 7.64 2kloA9 ALA 123 HA -0.07 0.12 0.42 -0.75 4.34 4.05 2kloA9 ALA 123 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 2kloA9 GLY 124 H -0.09 0.13 -0.33 -0.55 8.43 7.60 2kloA9 GLY 124 HA2 -0.08 0.08 0.45 -0.51 4.01 3.95 2kloA9 GLY 124 HA3 -0.09 0.07 0.30 -0.51 4.01 3.79 2kloA9 LEU 125 H -0.18 0.38 -0.09 -0.55 8.37 7.94 2kloA9 LEU 125 HA -0.21 0.05 0.32 -0.75 4.35 3.76 2kloA9 LEU 125 HB2 -0.42 0.02 0.11 -0.04 1.64 1.31 2kloA9 LEU 125 HB3 -0.53 0.02 -0.04 -0.04 1.64 1.05 2kloA9 LEU 125 HG -0.31 0.08 -0.08 -0.04 1.64 1.29 2kloA9 LEU 125 HD13 -1.12 0.01 -0.09 -0.04 0.93 -0.31 2kloA9 LEU 125 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.57 2kloA9 THR 126 H -0.19 0.74 -0.05 -0.55 8.28 8.24 2kloA9 THR 126 HA -0.15 0.01 0.36 -0.75 4.39 3.85 2kloA9 THR 126 HB -0.11 0.07 0.13 -0.04 4.32 4.38 2kloA9 THR 126 HG23 -0.08 -0.01 -0.09 -0.04 1.22 1.01 2kloA9 ALA 127 H -0.11 0.39 -0.42 -0.55 8.40 7.71 2kloA9 ALA 127 HA -0.09 0.03 0.36 -0.75 4.34 3.88 2kloA9 ALA 127 HB3 -0.08 0.03 0.12 -0.04 1.41 1.43 2kloA9 ARG 128 H -0.14 0.56 0.01 -0.55 8.46 8.34 2kloA9 ARG 128 HA -0.29 -0.01 0.43 -0.75 4.34 3.71 2kloA9 ARG 128 HB2 -0.22 -0.01 0.08 -0.04 1.90 1.71 2kloA9 ARG 128 HB3 -0.17 -0.03 0.12 -0.04 1.80 1.68 2kloA9 ARG 128 HG2 -0.15 0.13 0.19 -0.04 1.67 1.80 2kloA9 ARG 128 HG3 -0.14 0.05 -0.03 -0.04 1.67 1.50 2kloA9 ARG 128 HD2 -0.11 -0.06 -0.03 -0.04 3.22 2.99 2kloA9 ARG 128 HD3 -0.13 -0.08 -0.04 -0.04 3.22 2.93 2kloA9 LEU 129 H -0.14 0.51 -0.36 -0.55 8.37 7.83 2kloA9 LEU 129 HA -0.04 0.01 0.44 -0.75 4.35 4.01 2kloA9 LEU 129 HB2 -0.12 -0.00 0.00 -0.04 1.64 1.48 2kloA9 LEU 129 HB3 -0.13 0.09 0.09 -0.04 1.64 1.65 2kloA9 LEU 129 HG -0.02 -0.06 -0.01 -0.04 1.64 1.52 2kloA9 LEU 129 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.72 2kloA9 LEU 129 HD23 -0.06 -0.02 -0.28 -0.04 0.89 0.49 2kloA9 ALA 130 H -0.14 0.53 -0.11 -0.55 8.40 8.14 2kloA9 ALA 130 HA -0.45 0.05 0.64 -0.75 4.34 3.83 2kloA9 ALA 130 HB3 -0.16 -0.02 0.07 -0.04 1.41 1.27 2kloA9 HIS 131 H -0.05 0.32 -0.26 -0.55 8.41 7.88 2kloA9 HIS 131 HA -0.19 0.06 0.42 -0.75 4.63 4.16 2kloA9 HIS 131 HB2 -0.12 -0.05 0.13 -0.04 3.26 3.17 2kloA9 HIS 131 HB3 -0.15 0.18 0.14 -0.04 3.20 3.33 2kloA9 HIS 131 HD2 -0.12 0.01 0.01 -0.04 6.97 6.83 2kloA9 HIS 131 HE1 -0.95 0.01 -0.05 -0.04 7.75 6.72 2kloA9 HIS 132 H -0.22 0.18 -0.43 -0.55 8.41 7.40 2kloA9 HIS 132 HA -0.17 -0.05 0.20 -0.75 4.63 3.85 2kloA9 HIS 132 HB2 -0.11 0.15 -0.11 -0.04 3.26 3.15 2kloA9 HIS 132 HB3 -0.09 -0.03 0.05 -0.04 3.20 3.08 2kloA9 HIS 132 HD2 -0.03 -0.09 -0.01 -0.04 6.97 6.80 2kloA9 HIS 132 HE1 -0.03 -0.05 -0.02 -0.04 7.75 7.61 2kloA9 VAL 133 H -0.89 0.19 -0.77 -0.55 8.24 6.22 2kloA9 VAL 133 HA -0.18 0.08 0.31 -0.75 4.13 3.59 2kloA9 VAL 133 HB -0.55 -0.07 0.06 -0.04 2.12 1.52 2kloA9 VAL 133 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.88 2kloA9 VAL 133 HG23 -0.18 0.03 0.04 -0.04 0.95 0.79 2kloA9 HIS 134 H -0.70 0.04 -0.22 -0.55 8.41 6.99 2kloA9 HIS 134 HA -0.02 0.25 0.84 -0.75 4.63 4.94 2kloA9 HIS 134 HB2 0.03 0.00 0.15 -0.04 3.26 3.40 2kloA9 HIS 134 HB3 0.02 0.01 -0.05 -0.04 3.20 3.14 2kloA9 HIS 134 HD2 0.11 -0.01 -0.17 -0.04 6.97 6.85 2kloA9 HIS 134 HE1 0.12 0.01 -0.00 -0.04 7.75 7.84 2kloA9 ALA 135 H -0.07 0.43 -0.47 -0.55 8.40 7.74 2kloA9 ALA 135 HA 0.10 0.08 0.75 -0.75 4.34 4.52 2kloA9 ALA 135 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 2kloA9 GLU 136 H 0.04 -0.15 0.21 -0.55 8.60 8.15 2kloA9 GLU 136 HA 0.00 0.27 0.84 -0.75 4.29 4.64 2kloA9 GLU 136 HB2 0.02 -0.06 -0.07 -0.04 2.09 1.94 2kloA9 GLU 136 HB3 0.01 0.04 0.03 -0.04 1.99 2.04 2kloA9 GLU 136 HG2 0.03 0.14 -0.31 -0.04 2.34 2.17 2kloA9 GLU 136 HG3 0.05 -0.06 -0.06 -0.04 2.34 2.23 2kloA9 GLY 137 H 0.03 -0.30 0.24 -0.55 8.43 7.85 2kloA9 GLY 137 HA2 -0.02 0.08 0.27 -0.51 4.01 3.83 2kloA9 GLY 137 HA3 0.00 0.21 0.69 -0.51 4.01 4.40 2kloA9 LEU 138 H 0.06 -0.15 0.13 -0.55 8.37 7.86 2kloA9 LEU 138 HA 0.09 0.10 0.30 -0.75 4.35 4.08 2kloA9 LEU 138 HB2 0.09 0.02 0.12 -0.04 1.64 1.83 2kloA9 LEU 138 HB3 0.10 0.21 0.13 -0.04 1.64 2.04 2kloA9 LEU 138 HG 0.06 -0.15 0.12 -0.04 1.64 1.62 2kloA9 LEU 138 HD13 0.07 0.02 0.05 -0.04 0.93 1.04 2kloA9 LEU 138 HD23 0.04 0.02 0.02 -0.04 0.89 0.93