============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 5 1.040 -22.128 6.457 32.923 -99.200 -91.000 TRP6 5 1.020 -24.275 5.492 32.681 -99.200 -91.000 TYR 17 0.840 -30.043 0.717 38.994 -99.200 -91.000 TYR 18 0.840 -22.990 -0.691 36.013 -99.200 -91.000 PHE 19 1.000 -27.200 6.583 40.203 -99.200 -91.000 HIS 21 0.900 -23.265 12.143 39.626 -99.200 -91.000 TRP 28 1.040 -31.769 -3.816 33.493 -99.200 -91.000 TRP6 28 1.020 -32.029 -3.967 35.861 -99.200 -91.000 HIS 41 0.900 -34.530 20.241 23.540 -99.200 -91.000 HIS 46 0.900 -42.279 22.845 34.773 -99.200 -91.000 TRP 55 1.040 -44.042 23.582 18.628 -99.200 -91.000 TRP6 55 1.020 -45.460 21.854 17.728 -99.200 -91.000 TYR 74 0.840 -43.842 12.229 25.315 -99.200 -91.000 PHE 85 1.000 -35.045 12.576 20.885 -99.200 -91.000 PHE 92 1.000 -46.853 13.512 21.123 -99.200 -91.000 PHE 107 1.000 -25.036 21.634 22.677 -99.200 -91.000 PHE 116 1.000 -30.123 20.532 26.177 -99.200 -91.000 PHE 121 1.000 -20.005 19.611 25.644 -99.200 -91.000 PHE 133 1.000 -36.623 17.273 36.634 -99.200 -91.000 HIS 139 0.900 -34.620 20.614 28.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kagA1 LEU 7 HA -0.09 -0.02 0.18 -0.75 4.35 3.67 3kagA1 LEU 7 HB2 0.10 0.08 -0.04 -0.04 1.64 1.73 3kagA1 LEU 7 HB3 -0.02 0.00 -0.00 -0.04 1.64 1.58 3kagA1 LEU 7 HG 0.04 -0.06 0.02 -0.04 1.64 1.60 3kagA1 LEU 7 HD13 0.17 -0.01 -0.15 -0.04 0.93 0.90 3kagA1 LEU 7 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 3kagA1 PRO 8 HA 0.06 0.08 0.47 -0.51 4.44 4.54 3kagA1 PRO 8 HB2 0.34 0.03 -0.05 -0.04 2.28 2.55 3kagA1 PRO 8 HB3 0.09 0.03 0.07 -0.04 2.02 2.17 3kagA1 PRO 8 HG2 -0.10 0.09 -0.04 -0.04 2.03 1.93 3kagA1 PRO 8 HG3 -0.04 -0.01 0.02 -0.04 2.03 1.95 3kagA1 PRO 8 HD2 -0.31 0.02 0.08 -0.04 3.68 3.43 3kagA1 PRO 8 HD3 -0.18 0.13 0.11 -0.04 3.65 3.66 3kagA1 PRO 9 HA 0.01 -0.02 0.41 -0.51 4.44 4.33 3kagA1 PRO 9 HB2 0.01 0.06 0.12 -0.04 2.28 2.43 3kagA1 PRO 9 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 3kagA1 PRO 9 HG2 0.04 0.10 0.06 -0.04 2.03 2.19 3kagA1 PRO 9 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 3kagA1 PRO 9 HD2 0.08 0.16 0.11 -0.04 3.68 3.98 3kagA1 PRO 9 HD3 0.05 0.12 0.15 -0.04 3.65 3.94 3kagA1 GLY 10 H -0.10 0.17 0.14 -0.55 8.43 8.09 3kagA1 GLY 10 HA2 -0.86 -0.06 0.37 -0.51 4.01 2.95 3kagA1 GLY 10 HA3 -0.54 0.09 0.70 -0.51 4.01 3.74 3kagA1 TRP 11 H 0.03 0.57 -0.27 -0.55 7.97 7.76 3kagA1 TRP 11 HA -0.25 0.11 0.43 -0.75 4.62 4.15 3kagA1 TRP 11 HB2 -0.09 0.21 -0.01 -0.04 3.23 3.30 3kagA1 TRP 11 HB3 -0.07 -0.04 -0.10 -0.04 3.23 2.98 3kagA1 TRP 11 HD1 -0.09 0.06 -0.27 -0.04 7.22 6.89 3kagA1 TRP 11 HE1 -0.07 0.05 -0.08 -0.04 10.20 10.07 3kagA1 TRP 11 HE3 -0.01 0.08 -0.28 -0.04 7.59 7.35 3kagA1 TRP 11 HZ2 -0.03 -0.02 -0.09 -0.04 7.44 7.26 3kagA1 TRP 11 HZ3 0.10 0.08 -0.51 -0.04 7.13 6.75 3kagA1 TRP 11 HH2 0.02 -0.05 -0.25 -0.04 7.19 6.87 3kagA1 GLU 12 H -0.33 0.99 0.53 -0.55 8.60 9.25 3kagA1 GLU 12 HA 0.01 0.18 0.91 -0.75 4.29 4.63 3kagA1 GLU 12 HB2 -1.02 -0.05 0.08 -0.04 2.09 1.06 3kagA1 GLU 12 HB3 -0.06 0.08 0.07 -0.04 1.99 2.03 3kagA1 GLU 12 HG2 -0.06 0.01 -0.32 -0.04 2.34 1.94 3kagA1 GLU 12 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 3kagA1 LYS 13 H 0.04 0.12 0.19 -0.55 8.42 8.22 3kagA1 LYS 13 HA -0.32 0.22 0.85 -0.75 4.32 4.31 3kagA1 LYS 13 HB2 0.06 0.01 0.14 -0.04 1.87 2.04 3kagA1 LYS 13 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.78 3kagA1 LYS 13 HG2 -0.16 -0.02 -0.00 -0.04 1.46 1.23 3kagA1 LYS 13 HG3 -0.56 0.09 0.12 -0.04 1.46 1.07 3kagA1 LYS 13 HD2 0.11 0.02 0.02 -0.04 1.69 1.80 3kagA1 LYS 13 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3kagA1 LYS 13 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 3kagA1 LYS 13 HE3 -0.11 0.03 0.00 -0.04 2.99 2.87 3kagA1 ALA 14 H -0.43 0.71 0.43 -0.55 8.40 8.56 3kagA1 ALA 14 HA -0.07 0.12 0.69 -0.75 4.34 4.33 3kagA1 ALA 14 HB3 -0.44 0.00 -0.14 -0.04 1.41 0.80 3kagA1 MET 15 H 0.01 0.18 0.11 -0.55 8.47 8.21 3kagA1 MET 15 HA 0.13 0.21 0.95 -0.75 4.52 5.06 3kagA1 MET 15 HB2 0.04 -0.01 -0.02 -0.04 2.15 2.12 3kagA1 MET 15 HB3 0.07 -0.03 0.01 -0.04 2.03 2.04 3kagA1 MET 15 HG2 0.08 0.02 -0.18 -0.04 2.63 2.52 3kagA1 MET 15 HG3 0.12 0.02 -0.24 -0.04 2.56 2.41 3kagA1 MET 15 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 3kagA1 SER 16 H 0.36 0.72 0.07 -0.55 8.46 9.06 3kagA1 SER 16 HA 0.18 0.07 0.47 -0.75 4.49 4.46 3kagA1 SER 16 HB2 0.37 0.13 0.04 -0.04 3.95 4.45 3kagA1 SER 16 HB3 0.40 0.02 0.19 -0.04 3.93 4.50 3kagA1 ARG 17 H 0.05 0.15 0.16 -0.55 8.46 8.27 3kagA1 ARG 17 HA 0.07 0.31 0.83 -0.75 4.34 4.80 3kagA1 ARG 17 HB2 0.03 0.04 0.11 -0.04 1.90 2.04 3kagA1 ARG 17 HB3 0.04 0.07 0.00 -0.04 1.80 1.87 3kagA1 ARG 17 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 3kagA1 ARG 17 HG3 0.02 0.02 -0.12 -0.04 1.67 1.54 3kagA1 ARG 17 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3kagA1 ARG 17 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 3kagA1 SER 18 H 0.08 -0.02 -0.08 -0.55 8.46 7.89 3kagA1 SER 18 HA 0.04 0.22 0.81 -0.75 4.49 4.81 3kagA1 SER 18 HB2 0.10 -0.08 0.10 -0.04 3.95 4.03 3kagA1 SER 18 HB3 0.05 0.06 -0.03 -0.04 3.93 3.97 3kagA1 SER 19 H 0.12 -0.07 -0.07 -0.55 8.46 7.90 3kagA1 SER 19 HA 0.02 0.24 0.44 -0.75 4.49 4.43 3kagA1 SER 19 HB2 -0.07 0.08 0.06 -0.04 3.95 3.98 3kagA1 SER 19 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 3kagA1 GLY 20 H 0.11 0.15 -0.10 -0.55 8.43 8.04 3kagA1 GLY 20 HA2 0.08 0.14 0.29 -0.51 4.01 4.01 3kagA1 GLY 20 HA3 0.05 0.13 0.65 -0.51 4.01 4.33 3kagA1 ARG 21 H 0.12 -0.13 -0.28 -0.55 8.46 7.61 3kagA1 ARG 21 HA 0.09 0.15 0.77 -0.75 4.34 4.59 3kagA1 ARG 21 HB2 -0.09 -0.13 0.07 -0.04 1.90 1.70 3kagA1 ARG 21 HB3 0.12 0.20 -0.02 -0.04 1.80 2.06 3kagA1 ARG 21 HG2 -0.01 0.02 0.08 -0.04 1.67 1.72 3kagA1 ARG 21 HG3 -0.06 0.02 -0.04 -0.04 1.67 1.55 3kagA1 ARG 21 HD2 -0.27 0.04 0.02 -0.04 3.22 2.97 3kagA1 ARG 21 HD3 -0.17 0.00 0.01 -0.04 3.22 3.02 3kagA1 VAL 22 H 0.12 0.11 0.20 -0.55 8.24 8.12 3kagA1 VAL 22 HA 0.07 0.21 0.73 -0.75 4.13 4.39 3kagA1 VAL 22 HB 0.07 -0.05 0.17 -0.04 2.12 2.27 3kagA1 VAL 22 HG13 -0.24 0.02 -0.03 -0.04 0.97 0.68 3kagA1 VAL 22 HG23 0.02 -0.00 0.09 -0.04 0.95 1.01 3kagA1 TYR 23 H -0.15 0.56 0.35 -0.55 8.29 8.51 3kagA1 TYR 23 HA 0.10 0.26 0.42 -0.75 4.56 4.58 3kagA1 TYR 23 HB2 -0.34 0.05 -0.00 -0.04 3.06 2.72 3kagA1 TYR 23 HB3 -0.28 -0.02 -0.08 -0.04 2.98 2.56 3kagA1 TYR 23 HD2 -0.03 0.08 -0.22 -0.04 7.15 6.94 3kagA1 TYR 23 HE2 -0.03 0.05 -0.48 -0.04 6.85 6.36 3kagA1 TYR 24 H 0.34 0.67 0.30 -0.55 8.29 9.05 3kagA1 TYR 24 HA 0.04 0.30 1.18 -0.75 4.56 5.33 3kagA1 TYR 24 HB2 0.04 0.08 0.04 -0.04 3.06 3.19 3kagA1 TYR 24 HB3 0.19 0.00 -0.01 -0.04 2.98 3.12 3kagA1 TYR 24 HD2 0.04 0.11 -0.37 -0.04 7.15 6.88 3kagA1 TYR 24 HE2 0.02 -0.00 -0.11 -0.04 6.85 6.72 3kagA1 PHE 25 H 0.20 0.72 0.38 -0.55 8.34 9.09 3kagA1 PHE 25 HA 0.23 0.29 0.93 -0.75 4.62 5.32 3kagA1 PHE 25 HB2 0.09 0.06 0.07 -0.04 3.15 3.34 3kagA1 PHE 25 HB3 0.18 -0.07 -0.20 -0.04 3.06 2.94 3kagA1 PHE 25 HD2 -0.09 0.03 -0.26 -0.04 7.28 6.92 3kagA1 PHE 25 HE2 0.02 0.02 -0.14 -0.04 7.38 7.23 3kagA1 PHE 25 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 3kagA1 ASN 26 H -0.13 0.63 0.19 -0.55 8.53 8.67 3kagA1 ASN 26 HA -0.81 0.41 0.91 -0.75 4.76 4.52 3kagA1 ASN 26 HB2 -2.83 0.11 -0.18 -0.04 2.88 -0.06 3kagA1 ASN 26 HB3 -0.93 -0.17 0.13 -0.04 2.79 1.78 3kagA1 ASN 26 HD21 -0.70 0.39 0.10 -0.04 7.03 6.78 3kagA1 ASN 26 HD22 -2.67 0.03 -0.14 -0.04 7.74 4.93 3kagA1 HIS 27 H -0.68 0.79 0.31 -0.55 8.41 8.28 3kagA1 HIS 27 HA 0.11 0.11 0.41 -0.75 4.63 4.50 3kagA1 HIS 27 HB2 0.08 -0.02 0.13 -0.04 3.26 3.41 3kagA1 HIS 27 HB3 0.14 0.01 0.05 -0.04 3.20 3.36 3kagA1 HIS 27 HD2 -0.20 0.04 -0.02 -0.04 6.97 6.75 3kagA1 HIS 27 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 3kagA1 ILE 28 H -0.45 0.04 -0.19 -0.55 8.25 7.11 3kagA1 ILE 28 HA -0.01 0.19 0.81 -0.75 4.18 4.41 3kagA1 ILE 28 HB -0.24 0.05 0.00 -0.04 1.89 1.65 3kagA1 ILE 28 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 3kagA1 ILE 28 HG13 -0.41 -0.11 -0.08 -0.04 1.21 0.56 3kagA1 ILE 28 HG23 -0.04 0.02 -0.25 -0.04 0.93 0.61 3kagA1 ILE 28 HD13 -0.15 0.04 -0.17 -0.04 0.88 0.57 3kagA1 THR 29 H -0.28 0.02 -0.09 -0.55 8.28 7.38 3kagA1 THR 29 HA -0.09 0.20 0.64 -0.75 4.39 4.38 3kagA1 THR 29 HB -0.12 -0.01 0.10 -0.04 4.32 4.25 3kagA1 THR 29 HG23 -0.16 0.03 -0.12 -0.04 1.22 0.92 3kagA1 ASN 30 H -0.07 0.30 -0.13 -0.55 8.53 8.09 3kagA1 ASN 30 HA 0.06 0.13 0.34 -0.75 4.76 4.53 3kagA1 ASN 30 HB2 0.06 0.22 -0.06 -0.04 2.88 3.05 3kagA1 ASN 30 HB3 0.08 -0.10 0.22 -0.04 2.79 2.95 3kagA1 ASN 30 HD21 0.17 -0.11 -0.02 -0.04 7.03 7.03 3kagA1 ASN 30 HD22 0.19 0.55 0.07 -0.04 7.74 8.52 3kagA1 ALA 31 H -0.16 -0.02 -0.37 -0.55 8.40 7.29 3kagA1 ALA 31 HA 0.03 0.12 0.52 -0.75 4.34 4.26 3kagA1 ALA 31 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34 3kagA1 SER 32 H 0.11 0.27 0.21 -0.55 8.46 8.50 3kagA1 SER 32 HA 0.36 0.32 0.74 -0.75 4.49 5.15 3kagA1 SER 32 HB2 0.11 -0.02 0.04 -0.04 3.95 4.05 3kagA1 SER 32 HB3 0.23 0.02 0.00 -0.04 3.93 4.13 3kagA1 GLN 33 H 0.29 0.66 0.32 -0.55 8.47 9.19 3kagA1 GLN 33 HA -0.06 0.06 0.68 -0.75 4.36 4.29 3kagA1 GLN 33 HB2 0.11 -0.11 0.07 -0.04 2.15 2.18 3kagA1 GLN 33 HB3 0.16 0.08 -0.18 -0.04 2.02 2.04 3kagA1 GLN 33 HG2 0.29 -0.03 -0.10 -0.04 2.40 2.52 3kagA1 GLN 33 HG3 0.10 0.25 -0.22 -0.04 2.39 2.48 3kagA1 GLN 33 HE21 -0.26 -0.09 -0.22 -0.04 6.97 6.36 3kagA1 GLN 33 HE22 -0.25 0.57 -0.30 -0.04 7.69 7.67 3kagA1 TRP 34 H 0.05 0.14 0.17 -0.55 7.97 7.78 3kagA1 TRP 34 HA 0.23 0.09 0.64 -0.75 4.62 4.82 3kagA1 TRP 34 HB2 0.09 -0.02 0.14 -0.04 3.23 3.39 3kagA1 TRP 34 HB3 0.10 0.05 0.06 -0.04 3.23 3.40 3kagA1 TRP 34 HD1 0.05 0.03 0.07 -0.04 7.22 7.33 3kagA1 TRP 34 HE1 0.01 0.02 0.01 -0.04 10.20 10.19 3kagA1 TRP 34 HE3 0.14 0.30 0.09 -0.04 7.59 8.08 3kagA1 TRP 34 HZ2 -0.05 -0.01 -0.01 -0.04 7.44 7.33 3kagA1 TRP 34 HZ3 0.09 0.10 -0.20 -0.04 7.13 7.08 3kagA1 TRP 34 HH2 -0.06 -0.16 -0.00 -0.04 7.19 6.92 3kagA1 GLU 35 H 0.24 -0.01 -0.09 -0.55 8.60 8.20 3kagA1 GLU 35 HA 0.17 0.05 0.30 -0.75 4.29 4.05 3kagA1 GLU 35 HB2 0.01 0.01 -0.09 -0.04 2.09 1.97 3kagA1 GLU 35 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 3kagA1 GLU 35 HG2 0.06 0.04 -0.00 -0.04 2.34 2.40 3kagA1 GLU 35 HG3 0.11 0.01 0.00 -0.04 2.34 2.42 3kagA1 ARG 36 H -0.05 0.06 0.12 -0.55 8.46 8.03 3kagA1 ARG 36 HA -1.36 0.15 0.51 -0.75 4.34 2.89 3kagA1 ARG 36 HB2 -0.24 -0.02 0.09 -0.04 1.90 1.69 3kagA1 ARG 36 HB3 -0.21 -0.07 0.08 -0.04 1.80 1.56 3kagA1 ARG 36 HG2 -0.38 0.11 -0.23 -0.04 1.67 1.12 3kagA1 ARG 36 HG3 -0.78 0.05 0.01 -0.04 1.67 0.91 3kagA1 ARG 36 HD2 -0.09 -0.07 -0.01 -0.04 3.22 3.01 3kagA1 ARG 36 HD3 -0.14 0.02 -0.04 -0.04 3.22 3.02 3kagA1 PRO 37 HA -0.48 0.01 0.39 -0.51 4.44 3.85 3kagA1 PRO 37 HB2 -1.05 0.12 -0.06 -0.04 2.28 1.25 3kagA1 PRO 37 HB3 -1.61 -0.01 0.01 -0.04 2.02 0.36 3kagA1 PRO 37 HG2 -0.95 0.05 0.07 -0.04 2.03 1.15 3kagA1 PRO 37 HG3 -2.14 0.01 -0.01 -0.04 2.03 -0.16 3kagA1 PRO 37 HD2 -1.08 0.05 0.14 -0.04 3.68 2.75 3kagA1 PRO 37 HD3 -1.17 0.18 0.16 -0.04 3.65 2.78 3kagA1 SER 38 H -0.23 0.07 0.06 -0.55 8.46 7.81 3kagA1 SER 38 HA -0.16 0.12 0.23 -0.75 4.49 3.92 3kagA1 SER 38 HB2 -0.08 0.02 0.07 -0.04 3.95 3.92 3kagA1 SER 38 HB3 -0.09 0.01 0.06 -0.04 3.93 3.87 3kagA1 GLU 51 HA 0.08 0.07 0.28 -0.75 4.29 3.97 3kagA1 GLU 51 HB2 0.06 0.00 0.07 -0.04 2.09 2.17 3kagA1 GLU 51 HB3 0.03 -0.10 0.08 -0.04 1.99 1.96 3kagA1 GLU 51 HG2 0.01 -0.11 -0.16 -0.04 2.34 2.04 3kagA1 GLU 51 HG3 0.15 0.27 -0.31 -0.04 2.34 2.41 3kagA1 PRO 52 HA 0.05 0.02 0.51 -0.51 4.44 4.52 3kagA1 PRO 52 HB2 0.01 0.12 0.03 -0.04 2.28 2.40 3kagA1 PRO 52 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 3kagA1 PRO 52 HG2 -0.08 0.04 -0.02 -0.04 2.03 1.93 3kagA1 PRO 52 HG3 -0.03 0.01 0.07 -0.04 2.03 2.04 3kagA1 PRO 52 HD2 0.24 0.13 0.16 -0.04 3.68 4.16 3kagA1 PRO 52 HD3 0.06 0.18 0.20 -0.04 3.65 4.06 3kagA1 ALA 53 H 0.06 0.07 0.19 -0.55 8.40 8.17 3kagA1 ALA 53 HA 0.08 0.14 0.65 -0.75 4.34 4.45 3kagA1 ALA 53 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 3kagA1 ARG 54 H 0.05 0.11 0.08 -0.55 8.46 8.15 3kagA1 ARG 54 HA 0.11 0.32 0.84 -0.75 4.34 4.85 3kagA1 ARG 54 HB2 -0.02 -0.07 0.02 -0.04 1.90 1.78 3kagA1 ARG 54 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.67 3kagA1 ARG 54 HG2 0.06 0.08 -0.21 -0.04 1.67 1.56 3kagA1 ARG 54 HG3 0.03 -0.07 -0.24 -0.04 1.67 1.35 3kagA1 ARG 54 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.10 3kagA1 ARG 54 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.05 3kagA1 VAL 55 H -0.52 0.54 0.27 -0.55 8.24 7.98 3kagA1 VAL 55 HA -0.33 0.15 0.61 -0.75 4.13 3.81 3kagA1 VAL 55 HB -0.50 0.11 0.02 -0.04 2.12 1.72 3kagA1 VAL 55 HG13 -0.81 0.02 -0.21 -0.04 0.97 -0.07 3kagA1 VAL 55 HG23 -1.21 -0.02 -0.27 -0.04 0.95 -0.59 3kagA1 ARG 56 H -0.25 0.53 0.16 -0.55 8.46 8.34 3kagA1 ARG 56 HA -0.18 0.36 0.86 -0.75 4.34 4.63 3kagA1 ARG 56 HB2 -0.09 -0.01 -0.12 -0.04 1.90 1.64 3kagA1 ARG 56 HB3 -0.09 -0.12 0.05 -0.04 1.80 1.61 3kagA1 ARG 56 HG2 -0.01 -0.00 -0.31 -0.04 1.67 1.31 3kagA1 ARG 56 HG3 0.01 0.00 -0.31 -0.04 1.67 1.33 3kagA1 ARG 56 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.05 3kagA1 ARG 56 HD3 -0.02 0.03 -0.16 -0.04 3.22 3.02 3kagA1 CYS 57 H 0.15 0.44 0.17 -0.55 8.50 8.71 3kagA1 CYS 57 HA -0.01 0.20 1.09 -0.75 4.58 5.12 3kagA1 CYS 57 HB2 0.46 -0.05 -0.06 -0.04 2.97 3.28 3kagA1 CYS 57 HB3 0.13 0.10 -0.00 -0.04 2.97 3.16 3kagA1 SER 58 H 0.01 0.56 0.34 -0.55 8.46 8.83 3kagA1 SER 58 HA 0.26 0.23 0.71 -0.75 4.49 4.94 3kagA1 SER 58 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.83 3kagA1 SER 58 HB3 0.38 0.04 -0.18 -0.04 3.93 4.13 3kagA1 HIS 59 H 0.52 0.54 0.26 -0.55 8.41 9.19 3kagA1 HIS 59 HA 0.55 0.27 0.84 -0.75 4.63 5.53 3kagA1 HIS 59 HB2 0.48 0.07 0.03 -0.04 3.26 3.80 3kagA1 HIS 59 HB3 0.52 0.01 -0.36 -0.04 3.20 3.32 3kagA1 HIS 59 HD2 0.20 0.23 -0.03 -0.04 6.97 7.33 3kagA1 HIS 59 HE1 0.14 -0.04 -0.18 -0.04 7.75 7.63 3kagA1 LEU 60 H 0.29 0.58 0.33 -0.55 8.37 9.02 3kagA1 LEU 60 HA -0.19 0.12 0.86 -0.75 4.35 4.38 3kagA1 LEU 60 HB2 -0.40 0.03 -0.08 -0.04 1.64 1.15 3kagA1 LEU 60 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 3kagA1 LEU 60 HG -0.18 -0.01 -0.07 -0.04 1.64 1.35 3kagA1 LEU 60 HD13 -0.42 0.01 -0.30 -0.04 0.93 0.18 3kagA1 LEU 60 HD23 0.03 0.02 -0.43 -0.04 0.89 0.47 3kagA1 LEU 61 H -0.17 0.08 0.21 -0.55 8.37 7.95 3kagA1 LEU 61 HA -0.17 0.28 0.69 -0.75 4.35 4.39 3kagA1 LEU 61 HB2 -0.10 0.03 -0.18 -0.04 1.64 1.35 3kagA1 LEU 61 HB3 -0.12 -0.21 0.04 -0.04 1.64 1.31 3kagA1 LEU 61 HG -0.14 -0.04 -0.47 -0.04 1.64 0.95 3kagA1 LEU 61 HD13 -0.48 0.07 -0.43 -0.04 0.93 0.04 3kagA1 LEU 61 HD23 -0.01 0.02 -0.25 -0.04 0.89 0.61 3kagA1 VAL 62 H -0.10 0.83 0.34 -0.55 8.24 8.76 3kagA1 VAL 62 HA -0.03 0.19 0.97 -0.75 4.13 4.51 3kagA1 VAL 62 HB -0.02 -0.03 0.19 -0.04 2.12 2.23 3kagA1 VAL 62 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 3kagA1 VAL 62 HG23 0.11 0.02 -0.15 -0.04 0.95 0.89 3kagA1 LYS 63 H -0.08 0.14 0.08 -0.55 8.42 8.01 3kagA1 LYS 63 HA -0.22 0.11 0.66 -0.75 4.32 4.12 3kagA1 LYS 63 HB2 -0.10 -0.04 0.04 -0.04 1.87 1.72 3kagA1 LYS 63 HB3 -0.13 0.08 0.03 -0.04 1.79 1.72 3kagA1 LYS 63 HG2 -0.14 0.26 0.06 -0.04 1.46 1.60 3kagA1 LYS 63 HG3 -0.10 -0.15 -0.09 -0.04 1.46 1.07 3kagA1 LYS 63 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.59 3kagA1 LYS 63 HD3 -0.09 0.12 0.13 -0.04 1.68 1.80 3kagA1 LYS 63 HE2 -0.05 -0.12 0.07 -0.04 2.99 2.86 3kagA1 LYS 63 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.88 3kagA1 HIS 64 H -0.49 0.26 0.18 -0.55 8.41 7.82 3kagA1 HIS 64 HA -0.02 0.16 0.52 -0.75 4.63 4.53 3kagA1 HIS 64 HB2 0.00 -0.09 -0.33 -0.04 3.26 2.80 3kagA1 HIS 64 HB3 -0.01 0.10 -0.34 -0.04 3.20 2.90 3kagA1 HIS 64 HD2 0.01 0.09 -0.13 -0.04 6.97 6.89 3kagA1 HIS 64 HE1 0.05 0.16 -0.35 -0.04 7.75 7.57 3kagA1 SER 65 H 0.13 0.67 0.08 -0.55 8.46 8.79 3kagA1 SER 65 HA 0.03 0.26 0.33 -0.75 4.49 4.36 3kagA1 SER 65 HB2 0.03 0.03 0.12 -0.04 3.95 4.10 3kagA1 SER 65 HB3 0.03 0.08 0.00 -0.04 3.93 4.00 3kagA1 GLN 66 H 0.50 -0.11 -0.35 -0.55 8.47 7.97 3kagA1 GLN 66 HA 0.09 0.32 0.92 -0.75 4.36 4.94 3kagA1 GLN 66 HB2 0.26 -0.12 -0.02 -0.04 2.15 2.23 3kagA1 GLN 66 HB3 0.15 0.03 0.11 -0.04 2.02 2.27 3kagA1 GLN 66 HG2 0.06 0.11 -0.01 -0.04 2.40 2.51 3kagA1 GLN 66 HG3 0.07 -0.11 -0.07 -0.04 2.39 2.24 3kagA1 GLN 66 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 3kagA1 GLN 66 HE22 -0.01 -0.10 0.01 -0.04 7.69 7.55 3kagA1 SER 67 H -0.18 0.34 -0.21 -0.55 8.46 7.87 3kagA1 SER 67 HA -0.13 0.14 0.55 -0.75 4.49 4.29 3kagA1 SER 67 HB2 -0.16 0.04 -0.12 -0.04 3.95 3.68 3kagA1 SER 67 HB3 -0.16 0.07 0.05 -0.04 3.93 3.86 3kagA1 ARG 68 H -0.02 0.55 0.28 -0.55 8.46 8.73 3kagA1 ARG 68 HA 0.00 0.05 0.39 -0.75 4.34 4.03 3kagA1 ARG 68 HB2 0.01 -0.00 0.08 -0.04 1.90 1.94 3kagA1 ARG 68 HB3 -0.00 -0.04 -0.03 -0.04 1.80 1.69 3kagA1 ARG 68 HG2 0.00 0.05 0.10 -0.04 1.67 1.78 3kagA1 ARG 68 HG3 0.01 -0.03 0.06 -0.04 1.67 1.68 3kagA1 ARG 68 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 3kagA1 ARG 68 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 3kagA1 ARG 69 H -0.04 0.05 -0.33 -0.55 8.46 7.59 3kagA1 ARG 69 HA -0.01 0.22 0.76 -0.75 4.34 4.55 3kagA1 ARG 69 HB2 -0.01 -0.07 -0.12 -0.04 1.90 1.66 3kagA1 ARG 69 HB3 -0.02 -0.02 0.21 -0.04 1.80 1.93 3kagA1 ARG 69 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.62 3kagA1 ARG 69 HG3 -0.00 0.06 0.06 -0.04 1.67 1.75 3kagA1 ARG 69 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 3kagA1 ARG 69 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 3kagA1 PRO 70 HA -0.06 0.01 0.37 -0.51 4.44 4.25 3kagA1 PRO 70 HB2 -0.02 0.00 0.28 -0.04 2.28 2.50 3kagA1 PRO 70 HB3 -0.02 0.13 0.10 -0.04 2.02 2.18 3kagA1 PRO 70 HG2 -0.01 -0.05 0.13 -0.04 2.03 2.05 3kagA1 PRO 70 HG3 -0.00 0.13 0.11 -0.04 2.03 2.22 3kagA1 PRO 70 HD2 -0.01 0.04 0.11 -0.04 3.68 3.78 3kagA1 PRO 70 HD3 -0.01 0.35 -0.14 -0.04 3.65 3.81 3kagA1 SER 71 H -0.05 0.70 0.21 -0.55 8.46 8.78 3kagA1 SER 71 HA -0.04 0.16 0.64 -0.75 4.49 4.49 3kagA1 SER 71 HB2 -0.02 0.01 -0.38 -0.04 3.95 3.52 3kagA1 SER 71 HB3 -0.01 -0.07 -0.13 -0.04 3.93 3.68 3kagA1 SER 72 H -0.08 0.71 0.26 -0.55 8.46 8.81 3kagA1 SER 72 HA -0.00 0.13 0.41 -0.75 4.49 4.28 3kagA1 SER 72 HB2 -0.17 0.07 0.26 -0.04 3.95 4.08 3kagA1 SER 72 HB3 -0.12 0.12 -0.03 -0.04 3.93 3.85 3kagA1 TRP 73 H 0.14 0.19 0.08 -0.55 7.97 7.83 3kagA1 TRP 73 HA -0.01 0.08 0.30 -0.75 4.62 4.24 3kagA1 TRP 73 HB2 -0.02 0.04 0.07 -0.04 3.23 3.28 3kagA1 TRP 73 HB3 -0.01 -0.04 0.08 -0.04 3.23 3.21 3kagA1 TRP 73 HD1 -0.02 -0.14 -0.31 -0.04 7.22 6.71 3kagA1 TRP 73 HE1 -0.04 0.23 -0.14 -0.04 10.20 10.20 3kagA1 TRP 73 HE3 -0.02 -0.04 -0.22 -0.04 7.59 7.26 3kagA1 TRP 73 HZ2 -0.09 0.08 -0.16 -0.04 7.44 7.24 3kagA1 TRP 73 HZ3 -0.05 -0.04 -0.04 -0.04 7.13 6.97 3kagA1 TRP 73 HH2 -0.11 0.12 0.01 -0.04 7.19 7.17 3kagA1 ARG 74 H -0.86 -0.01 -0.44 -0.55 8.46 6.60 3kagA1 ARG 74 HA -0.65 0.15 0.40 -0.75 4.34 3.48 3kagA1 ARG 74 HB2 -0.54 -0.06 -0.14 -0.04 1.90 1.12 3kagA1 ARG 74 HB3 -0.56 0.02 0.01 -0.04 1.80 1.23 3kagA1 ARG 74 HG2 -3.00 0.05 -0.10 -0.04 1.67 -1.41 3kagA1 ARG 74 HG3 -1.64 -0.10 -0.05 -0.04 1.67 -0.16 3kagA1 ARG 74 HD2 -0.37 0.11 -0.43 -0.04 3.22 2.49 3kagA1 ARG 74 HD3 -0.35 -0.09 -0.16 -0.04 3.22 2.57 3kagA1 GLN 75 H -0.22 0.33 -0.36 -0.55 8.47 7.67 3kagA1 GLN 75 HA -0.09 0.10 0.73 -0.75 4.36 4.35 3kagA1 GLN 75 HB2 -0.15 0.09 -0.39 -0.04 2.15 1.66 3kagA1 GLN 75 HB3 -0.13 -0.08 -0.09 -0.04 2.02 1.68 3kagA1 GLN 75 HG2 -0.06 0.10 -0.30 -0.04 2.40 2.10 3kagA1 GLN 75 HG3 -0.06 0.02 0.04 -0.04 2.39 2.34 3kagA1 GLN 75 HE21 -0.04 -0.07 0.02 -0.04 6.97 6.84 3kagA1 GLN 75 HE22 -0.04 0.04 0.03 -0.04 7.69 7.68 3kagA1 GLU 76 H -0.04 0.16 0.09 -0.55 8.60 8.26 3kagA1 GLU 76 HA -0.02 0.10 0.49 -0.75 4.29 4.10 3kagA1 GLU 76 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 3kagA1 GLU 76 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.98 3kagA1 GLU 76 HG2 -0.01 0.02 -0.11 -0.04 2.34 2.20 3kagA1 GLU 76 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 3kagA1 LYS 77 H -0.03 0.13 -0.13 -0.55 8.42 7.83 3kagA1 LYS 77 HA -0.02 0.31 0.88 -0.75 4.32 4.73 3kagA1 LYS 77 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.77 3kagA1 LYS 77 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.77 3kagA1 LYS 77 HG2 -0.01 0.04 -0.28 -0.04 1.46 1.16 3kagA1 LYS 77 HG3 -0.01 0.06 0.00 -0.04 1.46 1.47 3kagA1 LYS 77 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 3kagA1 LYS 77 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 3kagA1 LYS 77 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3kagA1 LYS 77 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.86 3kagA1 ILE 78 H -0.03 0.95 0.13 -0.55 8.25 8.74 3kagA1 ILE 78 HA -0.04 0.03 0.74 -0.75 4.18 4.15 3kagA1 ILE 78 HB -0.05 0.04 -0.27 -0.04 1.89 1.57 3kagA1 ILE 78 HG12 -0.09 -0.03 -0.15 -0.04 1.49 1.18 3kagA1 ILE 78 HG13 -0.08 0.09 -0.33 -0.04 1.21 0.85 3kagA1 ILE 78 HG23 -0.04 -0.06 -0.44 -0.04 0.93 0.36 3kagA1 ILE 78 HD13 -0.10 -0.03 -0.24 -0.04 0.88 0.46 3kagA1 THR 79 H -0.02 0.11 0.10 -0.55 8.28 7.93 3kagA1 THR 79 HA 0.00 0.30 0.95 -0.75 4.39 4.89 3kagA1 THR 79 HB -0.00 -0.02 0.06 -0.04 4.32 4.31 3kagA1 THR 79 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.03 3kagA1 ARG 80 H -0.00 0.06 -0.00 -0.55 8.46 7.96 3kagA1 ARG 80 HA -0.00 0.06 0.42 -0.75 4.34 4.06 3kagA1 ARG 80 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 3kagA1 ARG 80 HB3 -0.02 0.05 0.10 -0.04 1.80 1.89 3kagA1 ARG 80 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 3kagA1 ARG 80 HG3 0.06 -0.07 -0.07 -0.04 1.67 1.55 3kagA1 ARG 80 HD2 0.00 0.19 0.01 -0.04 3.22 3.38 3kagA1 ARG 80 HD3 -0.02 -0.08 -0.16 -0.04 3.22 2.92 3kagA1 THR 81 H -0.00 0.10 0.21 -0.55 8.28 8.04 3kagA1 THR 81 HA 0.01 0.19 0.78 -0.75 4.39 4.60 3kagA1 THR 81 HB -0.03 0.01 0.20 -0.04 4.32 4.46 3kagA1 THR 81 HG23 -0.01 0.06 0.11 -0.04 1.22 1.34 3kagA1 LYS 82 H -0.13 0.23 0.14 -0.55 8.42 8.11 3kagA1 LYS 82 HA -0.32 0.11 0.53 -0.75 4.32 3.90 3kagA1 LYS 82 HB2 -0.49 0.03 0.11 -0.04 1.87 1.48 3kagA1 LYS 82 HB3 -0.16 0.00 0.09 -0.04 1.79 1.68 3kagA1 LYS 82 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.26 3kagA1 LYS 82 HG3 -0.40 0.02 -0.02 -0.04 1.46 1.02 3kagA1 LYS 82 HD2 -0.09 -0.00 -0.04 -0.04 1.69 1.52 3kagA1 LYS 82 HD3 -0.00 0.05 -0.07 -0.04 1.68 1.61 3kagA1 LYS 82 HE2 0.03 0.04 -0.07 -0.04 2.99 2.94 3kagA1 LYS 82 HE3 -0.20 -0.05 -0.04 -0.04 2.99 2.66 3kagA1 GLU 83 H -0.05 0.12 -0.12 -0.55 8.60 8.00 3kagA1 GLU 83 HA -0.00 0.14 0.37 -0.75 4.29 4.04 3kagA1 GLU 83 HB2 -0.02 0.07 0.08 -0.04 2.09 2.17 3kagA1 GLU 83 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.92 3kagA1 GLU 83 HG2 -0.02 -0.01 -0.30 -0.04 2.34 1.98 3kagA1 GLU 83 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 3kagA1 GLU 84 H -0.02 0.03 -0.24 -0.55 8.60 7.82 3kagA1 GLU 84 HA -0.04 0.08 0.46 -0.75 4.29 4.04 3kagA1 GLU 84 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.14 3kagA1 GLU 84 HB3 -0.03 0.07 -0.05 -0.04 1.99 1.94 3kagA1 GLU 84 HG2 -0.03 0.08 0.05 -0.04 2.34 2.40 3kagA1 GLU 84 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.30 3kagA1 ALA 85 H -0.00 0.55 -0.19 -0.55 8.40 8.22 3kagA1 ALA 85 HA -0.03 0.06 0.51 -0.75 4.34 4.12 3kagA1 ALA 85 HB3 0.07 0.06 -0.05 -0.04 1.41 1.45 3kagA1 LEU 86 H -0.00 0.58 -0.19 -0.55 8.37 8.21 3kagA1 LEU 86 HA -0.05 0.05 0.41 -0.75 4.35 4.01 3kagA1 LEU 86 HB2 0.10 0.02 0.08 -0.04 1.64 1.80 3kagA1 LEU 86 HB3 0.03 0.10 0.14 -0.04 1.64 1.87 3kagA1 LEU 86 HG 0.03 -0.04 -0.16 -0.04 1.64 1.43 3kagA1 LEU 86 HD13 0.06 -0.00 0.02 -0.04 0.93 0.96 3kagA1 LEU 86 HD23 0.14 0.01 -0.03 -0.04 0.89 0.97 3kagA1 GLU 87 H -0.04 0.42 -0.20 -0.55 8.60 8.23 3kagA1 GLU 87 HA -0.07 0.00 0.49 -0.75 4.29 3.96 3kagA1 GLU 87 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 3kagA1 GLU 87 HB3 -0.07 -0.02 0.09 -0.04 1.99 1.95 3kagA1 GLU 87 HG2 -0.04 0.06 0.02 -0.04 2.34 2.35 3kagA1 GLU 87 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.23 3kagA1 LEU 88 H -0.14 0.46 -0.24 -0.55 8.37 7.90 3kagA1 LEU 88 HA -0.40 0.05 0.47 -0.75 4.35 3.71 3kagA1 LEU 88 HB2 -0.18 0.11 0.19 -0.04 1.64 1.72 3kagA1 LEU 88 HB3 -0.45 -0.00 -0.06 -0.04 1.64 1.09 3kagA1 LEU 88 HG -0.16 0.03 0.07 -0.04 1.64 1.54 3kagA1 LEU 88 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3kagA1 LEU 88 HD23 -0.26 -0.00 0.00 -0.04 0.89 0.59 3kagA1 ILE 89 H -0.15 0.65 -0.07 -0.55 8.25 8.12 3kagA1 ILE 89 HA -0.02 0.01 0.40 -0.75 4.18 3.82 3kagA1 ILE 89 HB -0.07 0.09 0.16 -0.04 1.89 2.02 3kagA1 ILE 89 HG12 -0.03 0.05 0.02 -0.04 1.49 1.48 3kagA1 ILE 89 HG13 -0.07 -0.07 -0.12 -0.04 1.21 0.92 3kagA1 ILE 89 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.62 3kagA1 ILE 89 HD13 0.07 0.01 -0.18 -0.04 0.88 0.74 3kagA1 ASN 90 H -0.09 0.66 -0.14 -0.55 8.53 8.42 3kagA1 ASN 90 HA -0.02 0.02 0.43 -0.75 4.76 4.44 3kagA1 ASN 90 HB2 -0.06 0.05 0.16 -0.04 2.88 2.99 3kagA1 ASN 90 HB3 -0.03 -0.03 0.02 -0.04 2.79 2.70 3kagA1 ASN 90 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.91 3kagA1 ASN 90 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.57 3kagA1 GLY 91 H -0.19 0.51 -0.20 -0.55 8.43 8.00 3kagA1 GLY 91 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.81 3kagA1 GLY 91 HA3 -0.19 0.07 0.31 -0.51 4.01 3.69 3kagA1 TYR 92 H -0.27 0.54 -0.19 -0.55 8.29 7.82 3kagA1 TYR 92 HA -0.02 0.00 0.33 -0.75 4.56 4.12 3kagA1 TYR 92 HB2 -0.01 0.11 0.07 -0.04 3.06 3.18 3kagA1 TYR 92 HB3 -0.01 -0.08 -0.08 -0.04 2.98 2.77 3kagA1 TYR 92 HD2 -0.06 -0.05 -0.14 -0.04 7.15 6.86 3kagA1 TYR 92 HE2 -0.32 -0.01 -0.12 -0.04 6.85 6.36 3kagA1 ILE 93 H 0.09 0.61 -0.06 -0.55 8.25 8.35 3kagA1 ILE 93 HA 0.12 -0.00 0.47 -0.75 4.18 4.02 3kagA1 ILE 93 HB 0.05 0.11 0.17 -0.04 1.89 2.18 3kagA1 ILE 93 HG12 0.10 0.04 0.04 -0.04 1.49 1.63 3kagA1 ILE 93 HG13 0.11 -0.01 0.01 -0.04 1.21 1.28 3kagA1 ILE 93 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.88 3kagA1 ILE 93 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 3kagA1 GLN 94 H 0.04 0.53 -0.21 -0.55 8.47 8.28 3kagA1 GLN 94 HA 0.05 0.02 0.41 -0.75 4.36 4.09 3kagA1 GLN 94 HB2 0.02 0.14 0.17 -0.04 2.15 2.44 3kagA1 GLN 94 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 3kagA1 GLN 94 HG2 0.02 -0.05 0.03 -0.04 2.40 2.37 3kagA1 GLN 94 HG3 0.01 0.22 0.08 -0.04 2.39 2.65 3kagA1 GLN 94 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 3kagA1 GLN 94 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 3kagA1 LYS 95 H 0.08 0.55 -0.09 -0.55 8.42 8.41 3kagA1 LYS 95 HA 0.06 0.01 0.52 -0.75 4.32 4.16 3kagA1 LYS 95 HB2 0.12 0.11 0.07 -0.04 1.87 2.12 3kagA1 LYS 95 HB3 0.08 -0.10 -0.06 -0.04 1.79 1.66 3kagA1 LYS 95 HG2 0.05 -0.05 -0.00 -0.04 1.46 1.42 3kagA1 LYS 95 HG3 0.07 0.28 0.08 -0.04 1.46 1.85 3kagA1 LYS 95 HD2 0.12 -0.00 -0.08 -0.04 1.69 1.68 3kagA1 LYS 95 HD3 0.09 -0.03 -0.09 -0.04 1.68 1.61 3kagA1 LYS 95 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.95 3kagA1 LYS 95 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 3kagA1 ILE 96 H 0.10 0.58 -0.17 -0.55 8.25 8.21 3kagA1 ILE 96 HA 0.10 0.27 0.57 -0.75 4.18 4.37 3kagA1 ILE 96 HB 0.13 0.11 0.18 -0.04 1.89 2.28 3kagA1 ILE 96 HG12 0.14 -0.18 -0.23 -0.04 1.49 1.18 3kagA1 ILE 96 HG13 0.10 0.07 -0.09 -0.04 1.21 1.25 3kagA1 ILE 96 HG23 0.16 -0.03 -0.09 -0.04 0.93 0.92 3kagA1 ILE 96 HD13 0.18 -0.02 -0.16 -0.04 0.88 0.84 3kagA1 LYS 97 H 0.08 0.72 -0.00 -0.55 8.42 8.67 3kagA1 LYS 97 HA 0.08 0.06 0.50 -0.75 4.32 4.20 3kagA1 LYS 97 HB2 0.07 0.06 0.13 -0.04 1.87 2.09 3kagA1 LYS 97 HB3 0.07 -0.06 0.01 -0.04 1.79 1.78 3kagA1 LYS 97 HG2 0.08 -0.03 0.06 -0.04 1.46 1.52 3kagA1 LYS 97 HG3 0.08 0.07 0.09 -0.04 1.46 1.66 3kagA1 LYS 97 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 3kagA1 LYS 97 HD3 0.06 -0.04 0.03 -0.04 1.68 1.68 3kagA1 LYS 97 HE2 0.07 -0.02 0.06 -0.04 2.99 3.05 3kagA1 LYS 97 HE3 0.07 0.01 0.03 -0.04 2.99 3.05 3kagA1 SER 98 H 0.06 0.62 -0.06 -0.55 8.46 8.54 3kagA1 SER 98 HA 0.06 0.07 0.69 -0.75 4.49 4.55 3kagA1 SER 98 HB2 0.04 -0.05 0.13 -0.04 3.95 4.03 3kagA1 SER 98 HB3 0.05 0.03 0.15 -0.04 3.93 4.11 3kagA1 GLY 99 H 0.06 0.35 -0.55 -0.55 8.43 7.75 3kagA1 GLY 99 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 3kagA1 GLY 99 HA3 0.04 0.06 0.59 -0.51 4.01 4.20 3kagA1 GLU 100 H 0.05 0.17 -0.14 -0.55 8.60 8.13 3kagA1 GLU 100 HA 0.04 0.08 0.31 -0.75 4.29 3.96 3kagA1 GLU 100 HB2 0.04 -0.00 0.02 -0.04 2.09 2.11 3kagA1 GLU 100 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 3kagA1 GLU 100 HG2 0.05 -0.01 -0.15 -0.04 2.34 2.19 3kagA1 GLU 100 HG3 0.04 -0.00 0.06 -0.04 2.34 2.39 3kagA1 GLU 101 H 0.06 0.53 -0.07 -0.55 8.60 8.57 3kagA1 GLU 101 HA 0.05 0.14 0.62 -0.75 4.29 4.35 3kagA1 GLU 101 HB2 0.07 -0.05 -0.21 -0.04 2.09 1.86 3kagA1 GLU 101 HB3 0.05 -0.03 -0.07 -0.04 1.99 1.89 3kagA1 GLU 101 HG2 0.07 -0.04 -0.37 -0.04 2.34 1.96 3kagA1 GLU 101 HG3 0.10 -0.03 -0.11 -0.04 2.34 2.25 3kagA1 ASP 102 H 0.04 0.09 0.09 -0.55 8.40 8.07 3kagA1 ASP 102 HA 0.09 0.50 1.41 -0.75 4.63 5.87 3kagA1 ASP 102 HB2 0.10 -0.05 0.19 -0.04 2.71 2.90 3kagA1 ASP 102 HB3 0.06 0.16 0.03 -0.04 2.70 2.91 3kagA1 PHE 103 H 0.23 0.27 0.14 -0.55 8.34 8.43 3kagA1 PHE 103 HA 0.03 0.09 0.28 -0.75 4.62 4.27 3kagA1 PHE 103 HB2 0.04 0.10 0.08 -0.04 3.15 3.33 3kagA1 PHE 103 HB3 0.03 -0.00 0.09 -0.04 3.06 3.13 3kagA1 PHE 103 HD2 0.04 0.03 -0.21 -0.04 7.28 7.10 3kagA1 PHE 103 HE2 0.07 0.05 -0.23 -0.04 7.38 7.23 3kagA1 PHE 103 HZ 0.11 -0.17 -0.42 -0.04 7.32 6.81 3kagA1 GLU 104 H 0.18 0.11 -0.24 -0.55 8.60 8.10 3kagA1 GLU 104 HA 0.10 0.18 0.22 -0.75 4.29 4.04 3kagA1 GLU 104 HB2 0.07 -0.03 0.05 -0.04 2.09 2.15 3kagA1 GLU 104 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 3kagA1 GLU 104 HG2 0.10 0.05 0.04 -0.04 2.34 2.48 3kagA1 GLU 104 HG3 0.26 0.11 0.05 -0.04 2.34 2.72 3kagA1 SER 105 H -0.00 0.15 -0.35 -0.55 8.46 7.71 3kagA1 SER 105 HA -0.06 0.11 0.45 -0.75 4.49 4.23 3kagA1 SER 105 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 3kagA1 SER 105 HB3 -0.00 -0.03 0.14 -0.04 3.93 3.99 3kagA1 LEU 106 H -0.11 0.42 -0.14 -0.55 8.37 8.00 3kagA1 LEU 106 HA -0.09 0.08 0.57 -0.75 4.35 4.16 3kagA1 LEU 106 HB2 -0.27 0.07 0.02 -0.04 1.64 1.42 3kagA1 LEU 106 HB3 -0.38 -0.04 -0.05 -0.04 1.64 1.14 3kagA1 LEU 106 HG -0.01 0.04 -0.11 -0.04 1.64 1.52 3kagA1 LEU 106 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.78 3kagA1 LEU 106 HD23 0.13 0.00 -0.09 -0.04 0.89 0.89 3kagA1 ALA 107 H -0.36 0.70 -0.12 -0.55 8.40 8.08 3kagA1 ALA 107 HA -0.24 -0.05 0.47 -0.75 4.34 3.76 3kagA1 ALA 107 HB3 -0.35 0.01 -0.11 -0.04 1.41 0.92 3kagA1 SER 108 H -0.13 0.49 -0.16 -0.55 8.46 8.12 3kagA1 SER 108 HA -0.08 0.18 0.44 -0.75 4.49 4.27 3kagA1 SER 108 HB2 -0.12 0.05 0.15 -0.04 3.95 4.00 3kagA1 SER 108 HB3 -0.11 -0.02 0.04 -0.04 3.93 3.79 3kagA1 GLN 109 H -0.26 0.35 -0.20 -0.55 8.47 7.81 3kagA1 GLN 109 HA -0.15 0.12 0.68 -0.75 4.36 4.26 3kagA1 GLN 109 HB2 -1.31 0.02 0.08 -0.04 2.15 0.89 3kagA1 GLN 109 HB3 -1.30 -0.05 0.02 -0.04 2.02 0.64 3kagA1 GLN 109 HG2 -0.27 -0.04 0.02 -0.04 2.40 2.07 3kagA1 GLN 109 HG3 -0.26 0.06 0.08 -0.04 2.39 2.22 3kagA1 GLN 109 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.84 3kagA1 GLN 109 HE22 -0.27 0.00 -0.00 -0.04 7.69 7.37 3kagA1 PHE 110 H -0.13 0.36 -0.11 -0.55 8.34 7.91 3kagA1 PHE 110 HA -0.07 0.23 0.98 -0.75 4.62 5.02 3kagA1 PHE 110 HB2 -0.45 0.04 -0.02 -0.04 3.15 2.68 3kagA1 PHE 110 HB3 -0.05 -0.09 0.06 -0.04 3.06 2.94 3kagA1 PHE 110 HD2 -0.24 0.02 -0.03 -0.04 7.28 6.99 3kagA1 PHE 110 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 3kagA1 PHE 110 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 3kagA1 SER 111 H 0.07 0.47 0.17 -0.55 8.46 8.61 3kagA1 SER 111 HA -0.01 0.13 0.62 -0.75 4.49 4.48 3kagA1 SER 111 HB2 -0.08 -0.01 0.33 -0.04 3.95 4.16 3kagA1 SER 111 HB3 0.09 0.17 0.27 -0.04 3.93 4.42 3kagA1 ASP 112 H -0.05 0.66 0.38 -0.55 8.40 8.85 3kagA1 ASP 112 HA -0.26 0.11 0.70 -0.75 4.63 4.43 3kagA1 ASP 112 HB2 -0.09 -0.05 -0.01 -0.04 2.71 2.52 3kagA1 ASP 112 HB3 -0.11 0.03 0.15 -0.04 2.70 2.73 3kagA1 CYS 113 H 0.06 -0.00 -0.18 -0.55 8.50 7.83 3kagA1 CYS 113 HA 0.13 0.23 0.94 -0.75 4.58 5.13 3kagA1 CYS 113 HB2 0.12 0.03 0.00 -0.04 2.97 3.07 3kagA1 CYS 113 HB3 0.05 0.00 0.01 -0.04 2.97 2.99 3kagA1 SER 114 H 0.16 0.21 0.13 -0.55 8.46 8.41 3kagA1 SER 114 HA 0.05 0.14 0.32 -0.75 4.49 4.24 3kagA1 SER 114 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 3kagA1 SER 114 HB3 0.11 0.03 0.11 -0.04 3.93 4.14 3kagA1 SER 115 H 0.10 0.05 -0.34 -0.55 8.46 7.71 3kagA1 SER 115 HA 0.02 0.11 0.45 -0.75 4.49 4.32 3kagA1 SER 115 HB2 0.13 0.20 -0.23 -0.04 3.95 4.00 3kagA1 SER 115 HB3 0.12 0.02 -0.03 -0.04 3.93 3.99 3kagA1 ALA 116 H 0.07 0.61 -0.35 -0.55 8.40 8.18 3kagA1 ALA 116 HA -0.00 -0.05 0.32 -0.75 4.34 3.85 3kagA1 ALA 116 HB3 0.04 0.07 0.08 -0.04 1.41 1.56 3kagA1 LYS 117 H -0.23 0.49 -0.30 -0.55 8.42 7.82 3kagA1 LYS 117 HA -0.25 0.11 0.48 -0.75 4.32 3.91 3kagA1 LYS 117 HB2 -0.18 0.05 0.08 -0.04 1.87 1.78 3kagA1 LYS 117 HB3 -0.19 -0.03 0.10 -0.04 1.79 1.63 3kagA1 LYS 117 HG2 -0.50 0.09 0.11 -0.04 1.46 1.12 3kagA1 LYS 117 HG3 -0.33 -0.04 0.05 -0.04 1.46 1.11 3kagA1 LYS 117 HD2 -0.43 -0.02 0.03 -0.04 1.69 1.24 3kagA1 LYS 117 HD3 -0.58 0.02 -0.10 -0.04 1.68 0.97 3kagA1 LYS 117 HE2 -2.04 -0.02 -0.03 -0.04 2.99 0.87 3kagA1 LYS 117 HE3 -0.83 -0.04 0.00 -0.04 2.99 2.09 3kagA1 ALA 118 H -0.05 0.39 -0.37 -0.55 8.40 7.82 3kagA1 ALA 118 HA -0.03 0.23 0.86 -0.75 4.34 4.64 3kagA1 ALA 118 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 3kagA1 ARG 119 H -0.04 0.43 -0.33 -0.55 8.46 7.97 3kagA1 ARG 119 HA -0.01 0.00 0.34 -0.75 4.34 3.91 3kagA1 ARG 119 HB2 0.05 0.00 0.06 -0.04 1.90 1.97 3kagA1 ARG 119 HB3 0.06 0.00 0.23 -0.04 1.80 2.05 3kagA1 ARG 119 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 3kagA1 ARG 119 HG3 -0.02 0.04 -0.11 -0.04 1.67 1.55 3kagA1 ARG 119 HD2 0.02 0.00 -0.03 -0.04 3.22 3.16 3kagA1 ARG 119 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.14 3kagA1 GLY 120 H 0.04 0.47 -0.27 -0.55 8.43 8.13 3kagA1 GLY 120 HA2 0.13 -0.05 0.01 -0.51 4.01 3.59 3kagA1 GLY 120 HA3 0.23 0.12 0.53 -0.51 4.01 4.38 3kagA1 ASP 121 H 0.11 0.45 -0.37 -0.55 8.40 8.05 3kagA1 ASP 121 HA 0.15 0.02 0.48 -0.75 4.63 4.52 3kagA1 ASP 121 HB2 0.08 0.04 0.09 -0.04 2.71 2.88 3kagA1 ASP 121 HB3 0.06 0.06 0.17 -0.04 2.70 2.95 3kagA1 LEU 122 H 0.17 0.67 0.49 -0.55 8.37 9.15 3kagA1 LEU 122 HA 0.08 0.09 0.84 -0.75 4.35 4.61 3kagA1 LEU 122 HB2 0.22 0.14 0.09 -0.04 1.64 2.05 3kagA1 LEU 122 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 3kagA1 LEU 122 HG 0.19 0.12 -0.10 -0.04 1.64 1.81 3kagA1 LEU 122 HD13 -0.35 -0.03 -0.14 -0.04 0.93 0.37 3kagA1 LEU 122 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 3kagA1 GLY 123 H 0.10 -0.01 0.01 -0.55 8.43 7.99 3kagA1 GLY 123 HA2 0.06 -0.03 0.33 -0.51 4.01 3.86 3kagA1 GLY 123 HA3 0.08 0.15 0.63 -0.51 4.01 4.36 3kagA1 ALA 124 H 0.06 0.07 0.17 -0.55 8.40 8.15 3kagA1 ALA 124 HA -0.10 0.24 0.70 -0.75 4.34 4.43 3kagA1 ALA 124 HB3 -0.03 -0.02 -0.00 -0.04 1.41 1.31 3kagA1 PHE 125 H -0.40 0.70 0.42 -0.55 8.34 8.51 3kagA1 PHE 125 HA 0.06 0.06 0.46 -0.75 4.62 4.44 3kagA1 PHE 125 HB2 0.09 -0.05 0.12 -0.04 3.15 3.26 3kagA1 PHE 125 HB3 0.05 0.14 -0.02 -0.04 3.06 3.19 3kagA1 PHE 125 HD2 0.16 0.15 -0.34 -0.04 7.28 7.20 3kagA1 PHE 125 HE2 0.17 -0.04 -0.13 -0.04 7.38 7.34 3kagA1 PHE 125 HZ 0.10 -0.01 -0.17 -0.04 7.32 7.19 3kagA1 SER 126 H 0.29 0.13 0.16 -0.55 8.46 8.48 3kagA1 SER 126 HA 0.36 0.31 0.98 -0.75 4.49 5.38 3kagA1 SER 126 HB2 0.09 0.10 0.22 -0.04 3.95 4.32 3kagA1 SER 126 HB3 0.11 -0.08 0.00 -0.04 3.93 3.92 3kagA1 ARG 127 H -0.12 0.25 0.18 -0.55 8.46 8.21 3kagA1 ARG 127 HA -0.00 -0.01 0.63 -0.75 4.34 4.20 3kagA1 ARG 127 HB2 -0.20 0.04 0.12 -0.04 1.90 1.81 3kagA1 ARG 127 HB3 -0.15 -0.03 0.05 -0.04 1.80 1.62 3kagA1 ARG 127 HG2 -0.72 -0.03 -0.01 -0.04 1.67 0.87 3kagA1 ARG 127 HG3 -1.17 0.11 0.04 -0.04 1.67 0.61 3kagA1 ARG 127 HD2 -0.29 0.02 0.00 -0.04 3.22 2.91 3kagA1 ARG 127 HD3 -0.23 -0.07 -0.01 -0.04 3.22 2.87 3kagA1 GLY 128 H 0.02 0.10 0.14 -0.55 8.43 8.14 3kagA1 GLY 128 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 3kagA1 GLY 128 HA3 0.01 0.20 0.71 -0.51 4.01 4.42 3kagA1 GLN 129 H 0.09 0.17 -0.06 -0.55 8.47 8.12 3kagA1 GLN 129 HA 0.01 0.23 0.84 -0.75 4.36 4.69 3kagA1 GLN 129 HB2 0.07 0.02 0.05 -0.04 2.15 2.26 3kagA1 GLN 129 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 3kagA1 GLN 129 HG2 0.05 0.03 -0.12 -0.04 2.40 2.32 3kagA1 GLN 129 HG3 0.10 0.08 -0.23 -0.04 2.39 2.30 3kagA1 GLN 129 HE21 0.14 0.08 0.08 -0.04 6.97 7.23 3kagA1 GLN 129 HE22 0.07 0.00 0.01 -0.04 7.69 7.73 3kagA1 MET 130 H 0.01 0.02 0.06 -0.55 8.47 8.01 3kagA1 MET 130 HA -0.16 0.18 0.65 -0.75 4.52 4.43 3kagA1 MET 130 HB2 -0.01 -0.02 -0.04 -0.04 2.15 2.04 3kagA1 MET 130 HB3 -0.18 -0.06 0.02 -0.04 2.03 1.76 3kagA1 MET 130 HG2 -0.69 -0.00 -0.11 -0.04 2.63 1.79 3kagA1 MET 130 HG3 -0.77 0.04 -0.14 -0.04 2.56 1.65 3kagA1 MET 130 HE3 -0.64 0.02 -0.10 -0.04 2.10 1.33 3kagA1 GLN 131 H -0.10 0.11 0.11 -0.55 8.47 8.04 3kagA1 GLN 131 HA 0.01 0.13 0.60 -0.75 4.36 4.34 3kagA1 GLN 131 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 3kagA1 GLN 131 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 3kagA1 GLN 131 HG2 -0.01 0.10 0.10 -0.04 2.40 2.56 3kagA1 GLN 131 HG3 -0.06 0.04 0.13 -0.04 2.39 2.46 3kagA1 GLN 131 HE21 0.04 -0.10 0.02 -0.04 6.97 6.88 3kagA1 GLN 131 HE22 -0.05 0.09 0.03 -0.04 7.69 7.72 3kagA1 LYS 132 H 0.04 0.15 0.18 -0.55 8.42 8.23 3kagA1 LYS 132 HA 0.05 0.08 0.17 -0.75 4.32 3.87 3kagA1 LYS 132 HB2 0.03 0.02 0.16 -0.04 1.87 2.03 3kagA1 LYS 132 HB3 0.04 0.05 0.07 -0.04 1.79 1.91 3kagA1 LYS 132 HG2 0.02 0.05 0.01 -0.04 1.46 1.49 3kagA1 LYS 132 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 3kagA1 LYS 132 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 3kagA1 LYS 132 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 3kagA1 LYS 132 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 3kagA1 LYS 132 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3kagA1 PRO 133 HA 0.06 0.14 0.49 -0.51 4.44 4.62 3kagA1 PRO 133 HB2 0.11 0.07 0.00 -0.04 2.28 2.42 3kagA1 PRO 133 HB3 0.10 0.11 0.15 -0.04 2.02 2.33 3kagA1 PRO 133 HG2 0.10 0.04 0.15 -0.04 2.03 2.28 3kagA1 PRO 133 HG3 0.07 0.07 0.10 -0.04 2.03 2.23 3kagA1 PRO 133 HD2 0.08 -0.06 -0.13 -0.04 3.68 3.53 3kagA1 PRO 133 HD3 0.06 0.02 0.16 -0.04 3.65 3.85 3kagA1 PHE 134 H 0.14 0.09 -0.35 -0.55 8.34 7.67 3kagA1 PHE 134 HA -0.11 0.09 0.30 -0.75 4.62 4.15 3kagA1 PHE 134 HB2 -0.25 -0.09 -0.03 -0.04 3.15 2.73 3kagA1 PHE 134 HB3 -0.15 0.07 -0.01 -0.04 3.06 2.93 3kagA1 PHE 134 HD2 -0.58 -0.00 -0.25 -0.04 7.28 6.41 3kagA1 PHE 134 HE2 -0.13 0.01 -0.18 -0.04 7.38 7.04 3kagA1 PHE 134 HZ -0.16 0.03 -0.24 -0.04 7.32 6.92 3kagA1 GLU 135 H 0.17 0.61 -0.15 -0.55 8.60 8.68 3kagA1 GLU 135 HA 0.38 0.03 0.29 -0.75 4.29 4.23 3kagA1 GLU 135 HB2 0.17 -0.08 -0.03 -0.04 2.09 2.11 3kagA1 GLU 135 HB3 0.12 0.07 0.04 -0.04 1.99 2.18 3kagA1 GLU 135 HG2 0.18 0.08 -0.39 -0.04 2.34 2.17 3kagA1 GLU 135 HG3 0.38 0.01 -0.07 -0.04 2.34 2.61 3kagA1 ASP 136 H 0.09 0.77 -0.09 -0.55 8.40 8.63 3kagA1 ASP 136 HA 0.09 0.03 0.36 -0.75 4.63 4.35 3kagA1 ASP 136 HB2 0.04 0.06 0.14 -0.04 2.71 2.92 3kagA1 ASP 136 HB3 0.02 -0.01 -0.06 -0.04 2.70 2.61 3kagA1 ALA 137 H -0.01 0.42 -0.27 -0.55 8.40 7.99 3kagA1 ALA 137 HA -0.07 -0.02 0.20 -0.75 4.34 3.69 3kagA1 ALA 137 HB3 -0.14 0.02 0.07 -0.04 1.41 1.32 3kagA1 SER 138 H -0.10 0.59 -0.20 -0.55 8.46 8.21 3kagA1 SER 138 HA -0.15 -0.04 0.31 -0.75 4.49 3.85 3kagA1 SER 138 HB2 0.25 0.11 0.07 -0.04 3.95 4.34 3kagA1 SER 138 HB3 -0.05 -0.06 -0.15 -0.04 3.93 3.62 3kagA1 PHE 139 H 0.25 0.56 -0.23 -0.55 8.34 8.36 3kagA1 PHE 139 HA -0.04 0.08 0.48 -0.75 4.62 4.38 3kagA1 PHE 139 HB2 0.01 0.05 0.04 -0.04 3.15 3.21 3kagA1 PHE 139 HB3 -0.01 -0.00 0.01 -0.04 3.06 3.02 3kagA1 PHE 139 HD2 0.05 0.14 -0.04 -0.04 7.28 7.38 3kagA1 PHE 139 HE2 0.09 0.04 -0.41 -0.04 7.38 7.06 3kagA1 PHE 139 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 3kagA1 ALA 140 H 0.02 0.31 -0.41 -0.55 8.40 7.78 3kagA1 ALA 140 HA 0.03 0.12 0.74 -0.75 4.34 4.47 3kagA1 ALA 140 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.27 3kagA1 LEU 141 H -0.06 0.30 -0.19 -0.55 8.37 7.87 3kagA1 LEU 141 HA 0.02 -0.06 0.48 -0.75 4.35 4.04 3kagA1 LEU 141 HB2 -0.09 0.13 0.06 -0.04 1.64 1.69 3kagA1 LEU 141 HB3 -0.04 0.04 -0.01 -0.04 1.64 1.58 3kagA1 LEU 141 HG -0.09 0.20 -0.05 -0.04 1.64 1.66 3kagA1 LEU 141 HD13 -0.11 -0.02 -0.14 -0.04 0.93 0.61 3kagA1 LEU 141 HD23 -0.03 -0.05 -0.34 -0.04 0.89 0.44 3kagA1 ARG 142 H 0.07 0.05 0.13 -0.55 8.46 8.16 3kagA1 ARG 142 HA -0.01 0.18 0.76 -0.75 4.34 4.51 3kagA1 ARG 142 HB2 0.04 -0.06 0.09 -0.04 1.90 1.93 3kagA1 ARG 142 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 3kagA1 ARG 142 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 3kagA1 ARG 142 HG3 0.04 0.09 0.02 -0.04 1.67 1.77 3kagA1 ARG 142 HD2 0.08 0.09 0.01 -0.04 3.22 3.36 3kagA1 ARG 142 HD3 0.19 0.00 0.02 -0.04 3.22 3.39 3kagA1 THR 143 H -0.04 0.10 0.08 -0.55 8.28 7.87 3kagA1 THR 143 HA -0.07 0.02 0.21 -0.75 4.39 3.79 3kagA1 THR 143 HB -0.04 -0.01 0.09 -0.04 4.32 4.33 3kagA1 THR 143 HG23 -0.04 0.00 -0.25 -0.04 1.22 0.89 3kagA1 GLY 144 H -0.06 0.61 0.26 -0.55 8.43 8.70 3kagA1 GLY 144 HA2 -0.04 -0.05 0.41 -0.51 4.01 3.82 3kagA1 GLY 144 HA3 -0.02 0.05 0.63 -0.51 4.01 4.16 3kagA1 GLU 145 H -0.03 0.64 -0.11 -0.55 8.60 8.55 3kagA1 GLU 145 HA 0.01 0.05 0.50 -0.75 4.29 4.10 3kagA1 GLU 145 HB2 0.02 0.20 0.09 -0.04 2.09 2.36 3kagA1 GLU 145 HB3 0.03 -0.06 -0.02 -0.04 1.99 1.89 3kagA1 GLU 145 HG2 0.09 -0.03 0.10 -0.04 2.34 2.46 3kagA1 GLU 145 HG3 0.07 -0.00 -0.02 -0.04 2.34 2.35 3kagA1 MET 146 H 0.03 0.16 0.25 -0.55 8.47 8.36 3kagA1 MET 146 HA -0.06 0.29 1.13 -0.75 4.52 5.12 3kagA1 MET 146 HB2 -0.02 -0.03 0.02 -0.04 2.15 2.08 3kagA1 MET 146 HB3 0.04 -0.02 0.12 -0.04 2.03 2.14 3kagA1 MET 146 HG2 0.07 0.30 -0.01 -0.04 2.63 2.95 3kagA1 MET 146 HG3 -0.00 -0.02 -0.07 -0.04 2.56 2.42 3kagA1 MET 146 HE3 0.11 0.00 -0.00 -0.04 2.10 2.17 3kagA1 SER 147 H -0.01 0.51 0.35 -0.55 8.46 8.77 3kagA1 SER 147 HA -0.03 -0.01 0.60 -0.75 4.49 4.31 3kagA1 SER 147 HB2 -0.04 0.22 0.20 -0.04 3.95 4.28 3kagA1 SER 147 HB3 -0.07 -0.06 0.12 -0.04 3.93 3.88 3kagA1 GLY 148 H -0.00 0.11 -0.33 -0.55 8.43 7.67 3kagA1 GLY 148 HA2 0.05 0.06 0.76 -0.51 4.01 4.37 3kagA1 GLY 148 HA3 0.04 0.21 0.29 -0.51 4.01 4.04 3kagA1 PRO 149 HA -0.03 0.17 0.44 -0.51 4.44 4.51 3kagA1 PRO 149 HB2 0.04 -0.01 0.08 -0.04 2.28 2.35 3kagA1 PRO 149 HB3 -0.17 -0.05 0.03 -0.04 2.02 1.79 3kagA1 PRO 149 HG2 0.05 0.00 0.06 -0.04 2.03 2.10 3kagA1 PRO 149 HG3 0.01 0.01 -0.02 -0.04 2.03 1.99 3kagA1 PRO 149 HD2 0.07 0.14 0.21 -0.04 3.68 4.05 3kagA1 PRO 149 HD3 0.04 0.11 0.21 -0.04 3.65 3.98 3kagA1 VAL 150 H 0.01 0.55 0.37 -0.55 8.24 8.63 3kagA1 VAL 150 HA 0.15 0.17 0.77 -0.75 4.13 4.47 3kagA1 VAL 150 HB 0.05 -0.09 0.05 -0.04 2.12 2.09 3kagA1 VAL 150 HG13 0.03 -0.02 -0.28 -0.04 0.97 0.66 3kagA1 VAL 150 HG23 -0.01 0.09 -0.14 -0.04 0.95 0.85 3kagA1 PHE 151 H 0.40 0.25 0.12 -0.55 8.34 8.55 3kagA1 PHE 151 HA 0.19 0.21 0.66 -0.75 4.62 4.92 3kagA1 PHE 151 HB2 0.08 0.00 0.10 -0.04 3.15 3.29 3kagA1 PHE 151 HB3 0.10 0.03 -0.02 -0.04 3.06 3.13 3kagA1 PHE 151 HD2 0.07 0.02 -0.09 -0.04 7.28 7.25 3kagA1 PHE 151 HE2 0.02 0.03 -0.09 -0.04 7.38 7.29 3kagA1 PHE 151 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 3kagA1 THR 152 H 0.29 0.70 0.39 -0.55 8.28 9.12 3kagA1 THR 152 HA 0.18 0.16 0.60 -0.75 4.39 4.57 3kagA1 THR 152 HB 0.15 -0.08 0.17 -0.04 4.32 4.52 3kagA1 THR 152 HG23 0.11 0.03 -0.24 -0.04 1.22 1.08 3kagA1 ASP 153 H 0.10 0.15 0.16 -0.55 8.40 8.26 3kagA1 ASP 153 HA 0.10 0.19 0.64 -0.75 4.63 4.81 3kagA1 ASP 153 HB2 0.05 -0.03 0.12 -0.04 2.71 2.80 3kagA1 ASP 153 HB3 0.04 0.04 0.15 -0.04 2.70 2.89 3kagA1 SER 154 H 0.11 0.01 -0.24 -0.55 8.46 7.80 3kagA1 SER 154 HA -0.02 0.07 0.73 -0.75 4.49 4.52 3kagA1 SER 154 HB2 0.07 -0.01 -0.17 -0.04 3.95 3.81 3kagA1 SER 154 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.91 3kagA1 GLY 155 H 0.08 0.26 -0.21 -0.55 8.43 8.02 3kagA1 GLY 155 HA2 -0.16 -0.01 0.22 -0.51 4.01 3.55 3kagA1 GLY 155 HA3 -0.19 0.16 0.69 -0.51 4.01 4.16 3kagA1 ILE 156 H -0.11 0.63 0.24 -0.55 8.25 8.46 3kagA1 ILE 156 HA -0.15 0.27 0.96 -0.75 4.18 4.50 3kagA1 ILE 156 HB -0.11 -0.01 0.08 -0.04 1.89 1.81 3kagA1 ILE 156 HG12 -0.32 0.05 -0.20 -0.04 1.49 0.97 3kagA1 ILE 156 HG13 0.12 -0.05 -0.15 -0.04 1.21 1.08 3kagA1 ILE 156 HG23 -0.51 0.01 -0.13 -0.04 0.93 0.26 3kagA1 ILE 156 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.60 3kagA1 HIS 157 H 0.23 0.74 0.33 -0.55 8.41 9.16 3kagA1 HIS 157 HA 0.12 0.33 1.11 -0.75 4.63 5.43 3kagA1 HIS 157 HB2 0.20 0.01 -0.12 -0.04 3.26 3.32 3kagA1 HIS 157 HB3 0.43 0.03 -0.16 -0.04 3.20 3.45 3kagA1 HIS 157 HD2 0.14 0.33 -0.12 -0.04 6.97 7.27 3kagA1 HIS 157 HE1 -0.00 -0.01 -0.17 -0.04 7.75 7.52 3kagA1 ILE 158 H 0.25 0.45 0.31 -0.55 8.25 8.71 3kagA1 ILE 158 HA 0.15 0.33 0.65 -0.75 4.18 4.56 3kagA1 ILE 158 HB 0.30 -0.13 0.14 -0.04 1.89 2.15 3kagA1 ILE 158 HG12 0.14 0.11 -0.11 -0.04 1.49 1.58 3kagA1 ILE 158 HG13 0.13 -0.08 -0.27 -0.04 1.21 0.94 3kagA1 ILE 158 HG23 0.30 0.05 -0.15 -0.04 0.93 1.10 3kagA1 ILE 158 HD13 0.18 0.01 -0.09 -0.04 0.88 0.94 3kagA1 ILE 159 H 0.08 0.28 0.13 -0.55 8.25 8.18 3kagA1 ILE 159 HA 0.18 0.23 1.05 -0.75 4.18 4.89 3kagA1 ILE 159 HB -0.15 0.01 0.02 -0.04 1.89 1.72 3kagA1 ILE 159 HG12 -0.11 -0.03 -0.27 -0.04 1.49 1.05 3kagA1 ILE 159 HG13 -0.03 -0.02 -0.30 -0.04 1.21 0.81 3kagA1 ILE 159 HG23 -0.25 0.01 -0.19 -0.04 0.93 0.46 3kagA1 ILE 159 HD13 -0.83 0.00 -0.09 -0.04 0.88 -0.08 3kagA1 LEU 160 H -0.11 0.78 0.31 -0.55 8.37 8.80 3kagA1 LEU 160 HA -0.19 0.31 1.01 -0.75 4.35 4.73 3kagA1 LEU 160 HB2 -0.82 -0.03 -0.13 -0.04 1.64 0.62 3kagA1 LEU 160 HB3 -0.86 -0.09 0.03 -0.04 1.64 0.67 3kagA1 LEU 160 HG -0.23 0.05 -0.44 -0.04 1.64 0.98 3kagA1 LEU 160 HD13 -0.16 0.05 -0.23 -0.04 0.93 0.55 3kagA1 LEU 160 HD23 -0.38 -0.04 -0.10 -0.04 0.89 0.33 3kagA1 ARG 161 H -0.11 0.69 0.20 -0.55 8.46 8.69 3kagA1 ARG 161 HA -0.11 0.09 0.90 -0.75 4.34 4.47 3kagA1 ARG 161 HB2 -0.13 0.06 0.04 -0.04 1.90 1.83 3kagA1 ARG 161 HB3 -0.09 0.08 0.07 -0.04 1.80 1.81 3kagA1 ARG 161 HG2 -0.13 -0.24 -0.22 -0.04 1.67 1.04 3kagA1 ARG 161 HG3 -0.19 0.03 0.04 -0.04 1.67 1.51 3kagA1 ARG 161 HD2 -0.22 0.25 -0.07 -0.04 3.22 3.14 3kagA1 ARG 161 HD3 -0.11 -0.04 -0.56 -0.04 3.22 2.47 3kagA1 THR 162 H -0.09 0.65 0.37 -0.55 8.28 8.66 3kagA1 THR 162 HA -0.07 0.18 0.90 -0.75 4.39 4.64 3kagA1 THR 162 HB -0.04 -0.02 -0.01 -0.04 4.32 4.22 3kagA1 THR 162 HG23 -0.07 0.02 -0.18 -0.04 1.22 0.95 3kagA1 GLU 163 H -0.11 0.42 0.15 -0.55 8.60 8.52 3kagA1 GLU 163 HA -0.07 0.20 0.09 -0.75 4.29 3.76 3kagA1 GLU 163 HB2 -0.09 -0.09 0.05 -0.04 2.09 1.91 3kagA1 GLU 163 HB3 -0.07 0.05 0.07 -0.04 1.99 2.01 3kagA1 GLU 163 HG2 -0.04 0.08 0.11 -0.04 2.34 2.46 3kagA1 GLU 163 HG3 -0.04 -0.00 -0.39 -0.04 2.34 1.86