============================================================================= 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 28.773 -37.405 20.243 -99.200 -91.000 TRP6 5 1.020 26.981 -35.927 19.835 -99.200 -91.000 TYR 17 0.840 19.936 -32.708 25.641 -99.200 -91.000 TYR 18 0.840 22.038 -39.816 23.259 -99.200 -91.000 PHE 19 1.000 26.875 -30.313 25.320 -99.200 -91.000 HIS 21 0.900 33.320 -33.207 26.426 -99.200 -91.000 TRP 28 1.040 15.407 -33.927 19.937 -99.200 -91.000 TRP6 28 1.020 15.097 -33.751 22.299 -99.200 -91.000 HIS 41 0.900 34.656 -19.445 10.176 -99.200 -91.000 HIS 46 0.900 33.278 -11.501 21.476 -99.200 -91.000 TRP 55 1.040 32.507 -9.463 5.199 -99.200 -91.000 TRP6 55 1.020 30.289 -9.078 4.337 -99.200 -91.000 TYR 74 0.840 23.037 -15.393 12.205 -99.200 -91.000 PHE 85 1.000 27.674 -22.877 7.608 -99.200 -91.000 PHE 92 1.000 22.544 -11.994 7.927 -99.200 -91.000 PHE 107 1.000 40.476 -27.175 9.349 -99.200 -91.000 PHE 116 1.000 37.211 -23.293 12.864 -99.200 -91.000 PHE 121 1.000 41.288 -32.346 12.332 -99.200 -91.000 PHE 133 1.000 31.285 -19.168 23.316 -99.200 -91.000 HIS 139 0.900 35.129 -19.243 14.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kaiA1 LEU 7 HA 0.08 -0.06 0.08 -0.75 4.35 3.70 3kaiA1 LEU 7 HB2 0.11 0.01 0.17 -0.04 1.64 1.89 3kaiA1 LEU 7 HB3 0.08 -0.04 0.04 -0.04 1.64 1.68 3kaiA1 LEU 7 HG 0.03 -0.01 0.02 -0.04 1.64 1.63 3kaiA1 LEU 7 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 3kaiA1 LEU 7 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 3kaiA1 PRO 8 HA 0.09 0.04 0.37 -0.51 4.44 4.42 3kaiA1 PRO 8 HB2 0.27 0.08 -0.13 -0.04 2.28 2.46 3kaiA1 PRO 8 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 3kaiA1 PRO 8 HG2 -0.09 -0.06 -0.12 -0.04 2.03 1.72 3kaiA1 PRO 8 HG3 -0.08 -0.01 -0.11 -0.04 2.03 1.78 3kaiA1 PRO 8 HD2 -0.10 0.25 0.12 -0.04 3.68 3.91 3kaiA1 PRO 8 HD3 -0.04 0.08 0.10 -0.04 3.65 3.74 3kaiA1 PRO 9 HA 0.03 -0.02 0.28 -0.51 4.44 4.22 3kaiA1 PRO 9 HB2 -0.02 0.04 0.17 -0.04 2.28 2.43 3kaiA1 PRO 9 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.04 3kaiA1 PRO 9 HG2 0.04 0.12 0.10 -0.04 2.03 2.24 3kaiA1 PRO 9 HG3 0.03 0.01 0.11 -0.04 2.03 2.13 3kaiA1 PRO 9 HD2 0.08 0.12 0.15 -0.04 3.68 3.99 3kaiA1 PRO 9 HD3 0.06 0.08 0.19 -0.04 3.65 3.94 3kaiA1 GLY 10 H 0.03 0.17 0.23 -0.55 8.43 8.31 3kaiA1 GLY 10 HA2 -0.16 -0.02 0.28 -0.51 4.01 3.60 3kaiA1 GLY 10 HA3 -0.52 -0.04 0.28 -0.51 4.01 3.22 3kaiA1 TRP 11 H 0.20 0.36 0.13 -0.55 7.97 8.12 3kaiA1 TRP 11 HA -0.02 0.23 0.79 -0.75 4.62 4.87 3kaiA1 TRP 11 HB2 0.00 0.07 -0.03 -0.04 3.23 3.24 3kaiA1 TRP 11 HB3 0.07 -0.02 -0.04 -0.04 3.23 3.19 3kaiA1 TRP 11 HD1 -0.05 0.13 -0.37 -0.04 7.22 6.89 3kaiA1 TRP 11 HE1 -0.06 0.05 -0.17 -0.04 10.20 9.98 3kaiA1 TRP 11 HE3 0.10 0.03 -0.26 -0.04 7.59 7.42 3kaiA1 TRP 11 HZ2 -0.05 -0.00 -0.11 -0.04 7.44 7.24 3kaiA1 TRP 11 HZ3 0.09 0.08 -0.51 -0.04 7.13 6.76 3kaiA1 TRP 11 HH2 -0.00 -0.04 -0.24 -0.04 7.19 6.87 3kaiA1 GLU 12 H 0.36 0.58 0.46 -0.55 8.60 9.45 3kaiA1 GLU 12 HA 0.20 0.15 0.75 -0.75 4.29 4.64 3kaiA1 GLU 12 HB2 0.12 -0.01 0.14 -0.04 2.09 2.30 3kaiA1 GLU 12 HB3 0.20 -0.00 -0.08 -0.04 1.99 2.06 3kaiA1 GLU 12 HG2 0.28 -0.06 -0.10 -0.04 2.34 2.42 3kaiA1 GLU 12 HG3 0.07 0.15 -0.38 -0.04 2.34 2.14 3kaiA1 LYS 13 H 0.07 0.15 0.21 -0.55 8.42 8.30 3kaiA1 LYS 13 HA -0.37 0.25 0.92 -0.75 4.32 4.36 3kaiA1 LYS 13 HB2 0.04 0.01 0.08 -0.04 1.87 1.95 3kaiA1 LYS 13 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.86 3kaiA1 LYS 13 HG2 -0.19 0.04 -0.13 -0.04 1.46 1.13 3kaiA1 LYS 13 HG3 -0.41 0.04 0.10 -0.04 1.46 1.16 3kaiA1 LYS 13 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 3kaiA1 LYS 13 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 3kaiA1 LYS 13 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 3kaiA1 LYS 13 HE3 0.11 0.00 0.01 -0.04 2.99 3.06 3kaiA1 ALA 14 H -0.59 0.69 0.38 -0.55 8.40 8.34 3kaiA1 ALA 14 HA -0.22 0.19 0.86 -0.75 4.34 4.41 3kaiA1 ALA 14 HB3 -0.79 -0.01 -0.13 -0.04 1.41 0.43 3kaiA1 MET 15 H -0.08 0.24 0.10 -0.55 8.47 8.17 3kaiA1 MET 15 HA 0.09 0.19 0.75 -0.75 4.52 4.79 3kaiA1 MET 15 HB2 -0.00 -0.01 -0.14 -0.04 2.15 1.95 3kaiA1 MET 15 HB3 0.04 -0.02 -0.00 -0.04 2.03 2.00 3kaiA1 MET 15 HG2 0.05 -0.01 -0.11 -0.04 2.63 2.52 3kaiA1 MET 15 HG3 0.10 -0.01 -0.24 -0.04 2.56 2.37 3kaiA1 MET 15 HE3 -0.00 -0.01 -0.10 -0.04 2.10 1.95 3kaiA1 SER 16 H 0.37 0.85 0.04 -0.55 8.46 9.18 3kaiA1 SER 16 HA 0.22 0.05 0.42 -0.75 4.49 4.42 3kaiA1 SER 16 HB2 0.59 0.24 0.11 -0.04 3.95 4.85 3kaiA1 SER 16 HB3 0.30 -0.28 0.15 -0.04 3.93 4.05 3kaiA1 ARG 17 H 0.07 0.13 0.21 -0.55 8.46 8.32 3kaiA1 ARG 17 HA 0.06 0.20 0.57 -0.75 4.34 4.41 3kaiA1 ARG 17 HB2 0.04 0.05 0.12 -0.04 1.90 2.07 3kaiA1 ARG 17 HB3 0.02 -0.04 0.09 -0.04 1.80 1.84 3kaiA1 ARG 17 HG2 0.02 -0.00 -0.05 -0.04 1.67 1.59 3kaiA1 ARG 17 HG3 0.03 0.04 0.09 -0.04 1.67 1.78 3kaiA1 ARG 17 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 3kaiA1 ARG 17 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 3kaiA1 SER 18 H 0.06 0.00 0.01 -0.55 8.46 7.99 3kaiA1 SER 18 HA 0.04 0.16 0.57 -0.75 4.49 4.50 3kaiA1 SER 18 HB2 0.10 -0.09 0.10 -0.04 3.95 4.02 3kaiA1 SER 18 HB3 0.05 0.06 -0.04 -0.04 3.93 3.97 3kaiA1 SER 19 H 0.12 -0.11 -0.22 -0.55 8.46 7.71 3kaiA1 SER 19 HA 0.03 0.31 0.77 -0.75 4.49 4.85 3kaiA1 SER 19 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 3kaiA1 SER 19 HB3 0.01 0.05 -0.08 -0.04 3.93 3.87 3kaiA1 GLY 20 H 0.12 0.23 -0.11 -0.55 8.43 8.11 3kaiA1 GLY 20 HA2 0.08 0.12 0.26 -0.51 4.01 3.96 3kaiA1 GLY 20 HA3 0.05 0.12 0.52 -0.51 4.01 4.19 3kaiA1 ARG 21 H 0.14 -0.06 -0.35 -0.55 8.46 7.64 3kaiA1 ARG 21 HA 0.10 0.16 0.85 -0.75 4.34 4.70 3kaiA1 ARG 21 HB2 -0.07 -0.06 0.04 -0.04 1.90 1.77 3kaiA1 ARG 21 HB3 0.07 0.08 0.01 -0.04 1.80 1.93 3kaiA1 ARG 21 HG2 0.04 0.03 0.12 -0.04 1.67 1.81 3kaiA1 ARG 21 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 3kaiA1 ARG 21 HD2 -0.19 0.03 0.02 -0.04 3.22 3.05 3kaiA1 ARG 21 HD3 -0.14 -0.01 0.01 -0.04 3.22 3.04 3kaiA1 VAL 22 H 0.13 0.12 0.22 -0.55 8.24 8.16 3kaiA1 VAL 22 HA 0.02 0.27 0.74 -0.75 4.13 4.41 3kaiA1 VAL 22 HB 0.11 -0.06 0.18 -0.04 2.12 2.31 3kaiA1 VAL 22 HG13 -0.18 0.01 -0.03 -0.04 0.97 0.74 3kaiA1 VAL 22 HG23 0.03 0.00 0.11 -0.04 0.95 1.05 3kaiA1 TYR 23 H -0.27 0.48 0.30 -0.55 8.29 8.25 3kaiA1 TYR 23 HA 0.07 0.23 0.56 -0.75 4.56 4.66 3kaiA1 TYR 23 HB2 -0.53 0.13 0.08 -0.04 3.06 2.71 3kaiA1 TYR 23 HB3 -0.57 -0.01 -0.11 -0.04 2.98 2.24 3kaiA1 TYR 23 HD2 -0.07 0.12 -0.21 -0.04 7.15 6.95 3kaiA1 TYR 23 HE2 -0.03 0.06 -0.44 -0.04 6.85 6.39 3kaiA1 TYR 24 H 0.31 0.68 0.35 -0.55 8.29 9.08 3kaiA1 TYR 24 HA 0.10 0.25 1.07 -0.75 4.56 5.23 3kaiA1 TYR 24 HB2 -0.01 0.03 0.01 -0.04 3.06 3.04 3kaiA1 TYR 24 HB3 0.13 0.00 0.01 -0.04 2.98 3.08 3kaiA1 TYR 24 HD2 0.06 0.08 -0.37 -0.04 7.15 6.87 3kaiA1 TYR 24 HE2 0.04 0.01 -0.13 -0.04 6.85 6.72 3kaiA1 PHE 25 H 0.45 0.65 0.39 -0.55 8.34 9.28 3kaiA1 PHE 25 HA 0.24 0.30 1.11 -0.75 4.62 5.51 3kaiA1 PHE 25 HB2 0.14 -0.04 -0.14 -0.04 3.15 3.07 3kaiA1 PHE 25 HB3 0.02 -0.02 -0.00 -0.04 3.06 3.02 3kaiA1 PHE 25 HD2 0.07 0.02 -0.15 -0.04 7.28 7.18 3kaiA1 PHE 25 HE2 0.04 0.02 -0.13 -0.04 7.38 7.27 3kaiA1 PHE 25 HZ 0.03 0.00 -0.06 -0.04 7.32 7.24 3kaiA1 ASN 26 H -1.07 0.68 0.23 -0.55 8.53 7.82 3kaiA1 ASN 26 HA -0.95 0.46 1.06 -0.75 4.76 4.57 3kaiA1 ASN 26 HB2 -2.91 0.07 -0.08 -0.04 2.88 -0.08 3kaiA1 ASN 26 HB3 -1.08 -0.24 0.17 -0.04 2.79 1.60 3kaiA1 ASN 26 HD21 -0.70 0.52 0.08 -0.04 7.03 6.89 3kaiA1 ASN 26 HD22 -2.32 -0.03 -0.17 -0.04 7.74 5.17 3kaiA1 HIS 27 H -0.55 0.66 0.29 -0.55 8.41 8.27 3kaiA1 HIS 27 HA -0.43 0.07 0.38 -0.75 4.63 3.89 3kaiA1 HIS 27 HB2 0.06 -0.02 0.11 -0.04 3.26 3.37 3kaiA1 HIS 27 HB3 0.03 0.02 0.05 -0.04 3.20 3.26 3kaiA1 HIS 27 HD2 -0.04 -0.02 -0.17 -0.04 6.97 6.69 3kaiA1 HIS 27 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 3kaiA1 ILE 28 H -0.66 0.09 -0.27 -0.55 8.25 6.86 3kaiA1 ILE 28 HA -0.17 0.16 0.71 -0.75 4.18 4.13 3kaiA1 ILE 28 HB -0.36 0.08 0.00 -0.04 1.89 1.57 3kaiA1 ILE 28 HG12 -0.20 -0.01 -0.09 -0.04 1.49 1.15 3kaiA1 ILE 28 HG13 -0.82 -0.12 -0.15 -0.04 1.21 0.08 3kaiA1 ILE 28 HG23 -0.11 0.00 -0.25 -0.04 0.93 0.53 3kaiA1 ILE 28 HD13 -0.25 0.06 -0.20 -0.04 0.88 0.44 3kaiA1 THR 29 H -0.45 0.04 -0.07 -0.55 8.28 7.26 3kaiA1 THR 29 HA -0.15 0.19 0.65 -0.75 4.39 4.32 3kaiA1 THR 29 HB -0.16 -0.02 0.04 -0.04 4.32 4.14 3kaiA1 THR 29 HG23 -0.21 0.05 -0.17 -0.04 1.22 0.85 3kaiA1 ASN 30 H -0.36 0.24 -0.10 -0.55 8.53 7.76 3kaiA1 ASN 30 HA -0.22 0.12 0.33 -0.75 4.76 4.24 3kaiA1 ASN 30 HB2 0.05 0.24 -0.09 -0.04 2.88 3.04 3kaiA1 ASN 30 HB3 0.17 -0.10 0.22 -0.04 2.79 3.04 3kaiA1 ASN 30 HD21 0.21 -0.13 -0.02 -0.04 7.03 7.05 3kaiA1 ASN 30 HD22 0.20 0.62 0.08 -0.04 7.74 8.60 3kaiA1 ALA 31 H -0.34 0.00 -0.22 -0.55 8.40 7.30 3kaiA1 ALA 31 HA 0.02 0.15 0.64 -0.75 4.34 4.40 3kaiA1 ALA 31 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 3kaiA1 SER 32 H 0.12 0.25 0.21 -0.55 8.46 8.50 3kaiA1 SER 32 HA 0.40 0.31 0.63 -0.75 4.49 5.07 3kaiA1 SER 32 HB2 0.06 -0.02 0.02 -0.04 3.95 3.97 3kaiA1 SER 32 HB3 0.45 0.00 0.11 -0.04 3.93 4.46 3kaiA1 GLN 33 H 0.32 0.58 0.30 -0.55 8.47 9.13 3kaiA1 GLN 33 HA -0.08 0.10 0.64 -0.75 4.36 4.27 3kaiA1 GLN 33 HB2 0.09 -0.07 0.13 -0.04 2.15 2.25 3kaiA1 GLN 33 HB3 0.17 0.07 -0.27 -0.04 2.02 1.95 3kaiA1 GLN 33 HG2 0.14 -0.00 -0.07 -0.04 2.40 2.43 3kaiA1 GLN 33 HG3 0.05 0.11 -0.26 -0.04 2.39 2.24 3kaiA1 GLN 33 HE21 -0.30 -0.11 -0.17 -0.04 6.97 6.35 3kaiA1 GLN 33 HE22 -0.29 0.45 -0.24 -0.04 7.69 7.57 3kaiA1 TRP 34 H 0.17 0.11 0.18 -0.55 7.97 7.88 3kaiA1 TRP 34 HA 0.22 0.15 0.68 -0.75 4.62 4.92 3kaiA1 TRP 34 HB2 0.08 -0.04 0.16 -0.04 3.23 3.39 3kaiA1 TRP 34 HB3 0.10 0.04 0.05 -0.04 3.23 3.38 3kaiA1 TRP 34 HD1 0.05 0.03 0.05 -0.04 7.22 7.30 3kaiA1 TRP 34 HE1 0.01 0.02 -0.01 -0.04 10.20 10.18 3kaiA1 TRP 34 HE3 0.14 0.28 0.13 -0.04 7.59 8.10 3kaiA1 TRP 34 HZ2 -0.04 -0.02 -0.03 -0.04 7.44 7.32 3kaiA1 TRP 34 HZ3 0.13 0.15 -0.30 -0.04 7.13 7.07 3kaiA1 TRP 34 HH2 -0.03 -0.16 -0.01 -0.04 7.19 6.95 3kaiA1 GLU 35 H 0.22 -0.03 0.04 -0.55 8.60 8.28 3kaiA1 GLU 35 HA 0.13 0.00 0.35 -0.75 4.29 4.02 3kaiA1 GLU 35 HB2 -0.01 -0.02 -0.06 -0.04 2.09 1.96 3kaiA1 GLU 35 HB3 -0.04 0.00 -0.08 -0.04 1.99 1.83 3kaiA1 GLU 35 HG2 0.04 0.00 -0.00 -0.04 2.34 2.34 3kaiA1 GLU 35 HG3 0.11 0.00 0.00 -0.04 2.34 2.41 3kaiA1 ARG 36 H -0.14 0.11 0.09 -0.55 8.46 7.96 3kaiA1 ARG 36 HA -1.59 0.15 0.40 -0.75 4.34 2.54 3kaiA1 ARG 36 HB2 -0.46 -0.01 0.05 -0.04 1.90 1.44 3kaiA1 ARG 36 HB3 -0.26 -0.06 0.13 -0.04 1.80 1.57 3kaiA1 ARG 36 HG2 -0.40 0.14 -0.28 -0.04 1.67 1.09 3kaiA1 ARG 36 HG3 -0.65 0.02 -0.05 -0.04 1.67 0.95 3kaiA1 ARG 36 HD2 -0.11 -0.07 -0.01 -0.04 3.22 2.99 3kaiA1 ARG 36 HD3 -0.13 0.05 -0.04 -0.04 3.22 3.06 3kaiA1 PRO 37 HA -0.60 -0.09 0.11 -0.51 4.44 3.34 3kaiA1 PRO 37 HB2 -1.14 0.07 -0.10 -0.04 2.28 1.07 3kaiA1 PRO 37 HB3 -2.44 -0.01 0.00 -0.04 2.02 -0.47 3kaiA1 PRO 37 HG2 -0.66 0.12 0.01 -0.04 2.03 1.46 3kaiA1 PRO 37 HG3 -1.10 0.00 -0.02 -0.04 2.03 0.87 3kaiA1 PRO 37 HD2 -1.34 0.04 0.13 -0.04 3.68 2.46 3kaiA1 PRO 37 HD3 -1.03 0.16 0.15 -0.04 3.65 2.90 3kaiA1 SER 38 H -0.27 0.10 -0.01 -0.55 8.46 7.74 3kaiA1 SER 38 HA -0.11 0.02 0.13 -0.75 4.49 3.77 3kaiA1 SER 38 HB2 -0.16 0.27 -0.37 -0.04 3.95 3.65 3kaiA1 SER 38 HB3 -0.08 0.00 0.09 -0.04 3.93 3.90 3kaiA1 GLU 51 HA 0.07 0.05 0.26 -0.75 4.29 3.93 3kaiA1 GLU 51 HB2 0.07 0.01 0.06 -0.04 2.09 2.18 3kaiA1 GLU 51 HB3 0.03 -0.10 0.05 -0.04 1.99 1.93 3kaiA1 GLU 51 HG2 0.05 -0.03 -0.28 -0.04 2.34 2.05 3kaiA1 GLU 51 HG3 0.23 0.12 -0.02 -0.04 2.34 2.63 3kaiA1 PRO 52 HA 0.04 0.05 0.58 -0.51 4.44 4.60 3kaiA1 PRO 52 HB2 0.02 -0.03 0.09 -0.04 2.28 2.33 3kaiA1 PRO 52 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 3kaiA1 PRO 52 HG2 0.08 0.00 -0.10 -0.04 2.03 1.97 3kaiA1 PRO 52 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 3kaiA1 PRO 52 HD2 0.18 0.16 0.18 -0.04 3.68 4.16 3kaiA1 PRO 52 HD3 0.05 0.15 0.17 -0.04 3.65 3.98 3kaiA1 ALA 53 H 0.05 0.09 0.18 -0.55 8.40 8.17 3kaiA1 ALA 53 HA 0.06 0.13 0.52 -0.75 4.34 4.30 3kaiA1 ALA 53 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 3kaiA1 ARG 54 H 0.06 0.15 -0.01 -0.55 8.46 8.10 3kaiA1 ARG 54 HA 0.14 0.26 0.90 -0.75 4.34 4.89 3kaiA1 ARG 54 HB2 -0.02 -0.09 -0.04 -0.04 1.90 1.71 3kaiA1 ARG 54 HB3 -0.07 0.01 -0.04 -0.04 1.80 1.65 3kaiA1 ARG 54 HG2 0.06 0.01 -0.27 -0.04 1.67 1.43 3kaiA1 ARG 54 HG3 0.06 0.03 -0.64 -0.04 1.67 1.08 3kaiA1 ARG 54 HD2 0.03 0.00 -0.13 -0.04 3.22 3.09 3kaiA1 ARG 54 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.03 3kaiA1 VAL 55 H -0.52 0.55 0.35 -0.55 8.24 8.07 3kaiA1 VAL 55 HA -0.32 0.14 0.62 -0.75 4.13 3.81 3kaiA1 VAL 55 HB -0.49 0.09 0.04 -0.04 2.12 1.72 3kaiA1 VAL 55 HG13 -0.63 0.02 -0.25 -0.04 0.97 0.06 3kaiA1 VAL 55 HG23 -1.24 -0.02 -0.27 -0.04 0.95 -0.62 3kaiA1 ARG 56 H -0.28 0.59 0.19 -0.55 8.46 8.41 3kaiA1 ARG 56 HA -0.23 0.37 0.79 -0.75 4.34 4.51 3kaiA1 ARG 56 HB2 -0.12 -0.02 -0.14 -0.04 1.90 1.58 3kaiA1 ARG 56 HB3 -0.11 -0.10 0.02 -0.04 1.80 1.57 3kaiA1 ARG 56 HG2 -0.02 0.02 -0.32 -0.04 1.67 1.31 3kaiA1 ARG 56 HG3 -0.02 -0.05 -0.40 -0.04 1.67 1.16 3kaiA1 ARG 56 HD2 -0.03 -0.00 -0.12 -0.04 3.22 3.03 3kaiA1 ARG 56 HD3 -0.03 0.02 -0.17 -0.04 3.22 2.99 3kaiA1 CYS 57 H 0.11 0.47 0.20 -0.55 8.50 8.73 3kaiA1 CYS 57 HA -0.01 0.22 1.17 -0.75 4.58 5.21 3kaiA1 CYS 57 HB2 0.50 -0.05 -0.06 -0.04 2.97 3.32 3kaiA1 CYS 57 HB3 0.16 0.12 -0.04 -0.04 2.97 3.17 3kaiA1 SER 58 H -0.01 0.56 0.33 -0.55 8.46 8.80 3kaiA1 SER 58 HA 0.24 0.22 0.72 -0.75 4.49 4.92 3kaiA1 SER 58 HB2 -0.06 -0.05 -0.02 -0.04 3.95 3.78 3kaiA1 SER 58 HB3 0.42 0.07 -0.13 -0.04 3.93 4.25 3kaiA1 HIS 59 H 0.55 0.50 0.27 -0.55 8.41 9.18 3kaiA1 HIS 59 HA 0.51 0.29 0.80 -0.75 4.63 5.48 3kaiA1 HIS 59 HB2 0.44 0.04 -0.00 -0.04 3.26 3.70 3kaiA1 HIS 59 HB3 0.48 0.03 -0.35 -0.04 3.20 3.32 3kaiA1 HIS 59 HD2 0.21 0.20 -0.00 -0.04 6.97 7.34 3kaiA1 HIS 59 HE1 0.19 -0.03 -0.16 -0.04 7.75 7.71 3kaiA1 LEU 60 H 0.25 0.61 0.28 -0.55 8.37 8.96 3kaiA1 LEU 60 HA -0.20 0.10 0.76 -0.75 4.35 4.26 3kaiA1 LEU 60 HB2 -0.46 0.04 -0.08 -0.04 1.64 1.10 3kaiA1 LEU 60 HB3 -0.05 -0.03 0.13 -0.04 1.64 1.64 3kaiA1 LEU 60 HG -0.20 0.01 -0.07 -0.04 1.64 1.34 3kaiA1 LEU 60 HD13 -0.44 0.00 -0.27 -0.04 0.93 0.19 3kaiA1 LEU 60 HD23 -0.01 0.01 -0.44 -0.04 0.89 0.41 3kaiA1 LEU 61 H -0.27 0.09 0.07 -0.55 8.37 7.72 3kaiA1 LEU 61 HA -0.20 0.31 0.81 -0.75 4.35 4.53 3kaiA1 LEU 61 HB2 -0.19 0.01 -0.13 -0.04 1.64 1.28 3kaiA1 LEU 61 HB3 -0.14 -0.13 -0.04 -0.04 1.64 1.29 3kaiA1 LEU 61 HG -0.14 -0.03 -0.46 -0.04 1.64 0.96 3kaiA1 LEU 61 HD13 -0.53 0.06 -0.43 -0.04 0.93 -0.01 3kaiA1 LEU 61 HD23 0.02 0.03 -0.22 -0.04 0.89 0.67 3kaiA1 VAL 62 H -0.10 0.78 0.27 -0.55 8.24 8.64 3kaiA1 VAL 62 HA -0.03 0.18 0.96 -0.75 4.13 4.48 3kaiA1 VAL 62 HB -0.01 -0.02 0.16 -0.04 2.12 2.21 3kaiA1 VAL 62 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.93 3kaiA1 VAL 62 HG23 0.13 0.02 -0.15 -0.04 0.95 0.91 3kaiA1 LYS 63 H -0.08 0.14 0.06 -0.55 8.42 7.99 3kaiA1 LYS 63 HA -0.20 0.11 0.69 -0.75 4.32 4.17 3kaiA1 LYS 63 HB2 -0.10 -0.05 0.04 -0.04 1.87 1.72 3kaiA1 LYS 63 HB3 -0.13 0.08 0.04 -0.04 1.79 1.73 3kaiA1 LYS 63 HG2 -0.13 0.31 0.10 -0.04 1.46 1.70 3kaiA1 LYS 63 HG3 -0.10 -0.15 -0.07 -0.04 1.46 1.11 3kaiA1 LYS 63 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.56 3kaiA1 LYS 63 HD3 -0.08 0.10 0.10 -0.04 1.68 1.76 3kaiA1 LYS 63 HE2 -0.04 -0.13 0.06 -0.04 2.99 2.84 3kaiA1 LYS 63 HE3 -0.02 0.15 0.13 -0.04 2.99 3.21 3kaiA1 HIS 64 H -0.53 0.20 0.14 -0.55 8.41 7.68 3kaiA1 HIS 64 HA -0.02 0.19 0.52 -0.75 4.63 4.56 3kaiA1 HIS 64 HB2 0.00 -0.10 -0.23 -0.04 3.26 2.89 3kaiA1 HIS 64 HB3 -0.01 0.10 -0.34 -0.04 3.20 2.91 3kaiA1 HIS 64 HD2 0.01 0.09 -0.15 -0.04 6.97 6.87 3kaiA1 HIS 64 HE1 0.06 0.15 -0.29 -0.04 7.75 7.63 3kaiA1 SER 65 H 0.13 0.65 0.08 -0.55 8.46 8.78 3kaiA1 SER 65 HA 0.03 0.26 0.41 -0.75 4.49 4.45 3kaiA1 SER 65 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 3kaiA1 SER 65 HB3 0.04 0.09 -0.02 -0.04 3.93 4.00 3kaiA1 GLN 66 H 0.52 -0.10 -0.31 -0.55 8.47 8.03 3kaiA1 GLN 66 HA 0.09 0.39 1.08 -0.75 4.36 5.17 3kaiA1 GLN 66 HB2 0.27 -0.11 0.02 -0.04 2.15 2.28 3kaiA1 GLN 66 HB3 0.15 0.04 0.13 -0.04 2.02 2.31 3kaiA1 GLN 66 HG2 0.06 0.11 -0.03 -0.04 2.40 2.50 3kaiA1 GLN 66 HG3 0.08 -0.11 -0.09 -0.04 2.39 2.22 3kaiA1 GLN 66 HE21 -0.02 0.01 0.00 -0.04 6.97 6.93 3kaiA1 GLN 66 HE22 -0.02 -0.13 0.02 -0.04 7.69 7.52 3kaiA1 SER 67 H -0.15 0.41 -0.31 -0.55 8.46 7.86 3kaiA1 SER 67 HA -0.13 0.10 0.39 -0.75 4.49 4.09 3kaiA1 SER 67 HB2 -0.14 0.03 -0.16 -0.04 3.95 3.64 3kaiA1 SER 67 HB3 -0.13 0.01 0.05 -0.04 3.93 3.82 3kaiA1 ARG 68 H -0.01 0.63 0.37 -0.55 8.46 8.89 3kaiA1 ARG 68 HA 0.01 0.05 0.51 -0.75 4.34 4.15 3kaiA1 ARG 68 HB2 0.01 0.00 0.10 -0.04 1.90 1.98 3kaiA1 ARG 68 HB3 -0.00 -0.12 0.11 -0.04 1.80 1.75 3kaiA1 ARG 68 HG2 0.00 0.05 -0.13 -0.04 1.67 1.55 3kaiA1 ARG 68 HG3 0.01 0.00 0.05 -0.04 1.67 1.68 3kaiA1 ARG 68 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 3kaiA1 ARG 68 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 3kaiA1 ARG 69 H -0.02 0.06 -0.09 -0.55 8.46 7.85 3kaiA1 ARG 69 HA -0.01 0.28 0.94 -0.75 4.34 4.80 3kaiA1 ARG 69 HB2 -0.01 -0.03 0.28 -0.04 1.90 2.10 3kaiA1 ARG 69 HB3 -0.01 0.03 0.08 -0.04 1.80 1.86 3kaiA1 ARG 69 HG2 -0.00 0.08 -0.05 -0.04 1.67 1.66 3kaiA1 ARG 69 HG3 -0.00 -0.09 -0.03 -0.04 1.67 1.51 3kaiA1 ARG 69 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 3kaiA1 ARG 69 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 3kaiA1 PRO 70 HA -0.06 0.02 0.30 -0.51 4.44 4.20 3kaiA1 PRO 70 HB2 -0.02 -0.06 0.30 -0.04 2.28 2.46 3kaiA1 PRO 70 HB3 -0.02 0.12 0.14 -0.04 2.02 2.21 3kaiA1 PRO 70 HG2 -0.01 -0.06 0.10 -0.04 2.03 2.03 3kaiA1 PRO 70 HG3 -0.00 0.18 0.09 -0.04 2.03 2.25 3kaiA1 PRO 70 HD2 -0.01 0.03 0.09 -0.04 3.68 3.74 3kaiA1 PRO 70 HD3 -0.01 0.41 -0.07 -0.04 3.65 3.95 3kaiA1 SER 71 H -0.03 0.83 0.20 -0.55 8.46 8.91 3kaiA1 SER 71 HA -0.04 0.17 0.70 -0.75 4.49 4.57 3kaiA1 SER 71 HB2 -0.01 0.04 -0.23 -0.04 3.95 3.71 3kaiA1 SER 71 HB3 -0.01 -0.09 -0.10 -0.04 3.93 3.69 3kaiA1 SER 72 H -0.06 0.69 0.23 -0.55 8.46 8.77 3kaiA1 SER 72 HA 0.01 0.12 0.47 -0.75 4.49 4.33 3kaiA1 SER 72 HB2 -0.11 0.06 0.18 -0.04 3.95 4.04 3kaiA1 SER 72 HB3 -0.10 0.13 -0.14 -0.04 3.93 3.78 3kaiA1 TRP 73 H 0.24 0.17 0.04 -0.55 7.97 7.87 3kaiA1 TRP 73 HA -0.01 0.08 0.42 -0.75 4.62 4.36 3kaiA1 TRP 73 HB2 -0.01 0.04 0.06 -0.04 3.23 3.28 3kaiA1 TRP 73 HB3 -0.01 -0.04 0.08 -0.04 3.23 3.22 3kaiA1 TRP 73 HD1 -0.02 -0.14 -0.27 -0.04 7.22 6.75 3kaiA1 TRP 73 HE1 -0.04 0.25 0.05 -0.04 10.20 10.42 3kaiA1 TRP 73 HE3 -0.02 -0.05 -0.18 -0.04 7.59 7.31 3kaiA1 TRP 73 HZ2 -0.09 0.07 -0.16 -0.04 7.44 7.23 3kaiA1 TRP 73 HZ3 -0.04 -0.04 -0.02 -0.04 7.13 6.99 3kaiA1 TRP 73 HH2 -0.11 0.12 0.05 -0.04 7.19 7.22 3kaiA1 ARG 74 H -0.85 -0.01 -0.42 -0.55 8.46 6.63 3kaiA1 ARG 74 HA -0.73 0.16 0.50 -0.75 4.34 3.51 3kaiA1 ARG 74 HB2 -0.52 -0.06 -0.08 -0.04 1.90 1.20 3kaiA1 ARG 74 HB3 -0.54 0.01 0.01 -0.04 1.80 1.25 3kaiA1 ARG 74 HG2 -2.87 0.05 -0.10 -0.04 1.67 -1.28 3kaiA1 ARG 74 HG3 -1.46 -0.09 -0.08 -0.04 1.67 0.01 3kaiA1 ARG 74 HD2 -0.38 0.07 -0.42 -0.04 3.22 2.44 3kaiA1 ARG 74 HD3 -0.33 -0.07 -0.18 -0.04 3.22 2.60 3kaiA1 GLN 75 H -0.20 0.31 -0.31 -0.55 8.47 7.72 3kaiA1 GLN 75 HA -0.08 0.10 0.79 -0.75 4.36 4.41 3kaiA1 GLN 75 HB2 -0.14 0.10 -0.50 -0.04 2.15 1.56 3kaiA1 GLN 75 HB3 -0.13 -0.08 -0.15 -0.04 2.02 1.62 3kaiA1 GLN 75 HG2 -0.06 0.06 -0.44 -0.04 2.40 1.92 3kaiA1 GLN 75 HG3 -0.06 -0.00 0.01 -0.04 2.39 2.29 3kaiA1 GLN 75 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.84 3kaiA1 GLN 75 HE22 -0.04 0.03 0.02 -0.04 7.69 7.65 3kaiA1 GLU 76 H -0.03 0.15 0.11 -0.55 8.60 8.28 3kaiA1 GLU 76 HA -0.02 0.08 0.38 -0.75 4.29 3.98 3kaiA1 GLU 76 HB2 -0.01 0.02 0.11 -0.04 2.09 2.18 3kaiA1 GLU 76 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.02 3kaiA1 GLU 76 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.16 3kaiA1 GLU 76 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 3kaiA1 LYS 77 H -0.03 0.10 -0.10 -0.55 8.42 7.83 3kaiA1 LYS 77 HA -0.02 0.32 0.89 -0.75 4.32 4.76 3kaiA1 LYS 77 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.74 3kaiA1 LYS 77 HB3 -0.02 -0.08 0.11 -0.04 1.79 1.76 3kaiA1 LYS 77 HG2 -0.01 0.11 -0.16 -0.04 1.46 1.35 3kaiA1 LYS 77 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 3kaiA1 LYS 77 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 3kaiA1 LYS 77 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 3kaiA1 LYS 77 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3kaiA1 LYS 77 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 3kaiA1 ILE 78 H -0.03 0.97 0.17 -0.55 8.25 8.82 3kaiA1 ILE 78 HA -0.04 0.00 0.69 -0.75 4.18 4.08 3kaiA1 ILE 78 HB -0.05 0.07 -0.21 -0.04 1.89 1.66 3kaiA1 ILE 78 HG12 -0.08 -0.04 -0.14 -0.04 1.49 1.19 3kaiA1 ILE 78 HG13 -0.07 0.08 -0.35 -0.04 1.21 0.83 3kaiA1 ILE 78 HG23 -0.03 -0.06 -0.43 -0.04 0.93 0.36 3kaiA1 ILE 78 HD13 -0.09 -0.03 -0.26 -0.04 0.88 0.45 3kaiA1 THR 79 H -0.02 0.07 0.14 -0.55 8.28 7.92 3kaiA1 THR 79 HA 0.00 0.21 0.67 -0.75 4.39 4.53 3kaiA1 THR 79 HB -0.00 -0.02 0.06 -0.04 4.32 4.31 3kaiA1 THR 79 HG23 -0.01 0.06 -0.26 -0.04 1.22 0.98 3kaiA1 ARG 80 H -0.00 0.03 0.01 -0.55 8.46 7.94 3kaiA1 ARG 80 HA -0.00 0.06 0.31 -0.75 4.34 3.96 3kaiA1 ARG 80 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 3kaiA1 ARG 80 HB3 -0.02 0.04 0.08 -0.04 1.80 1.86 3kaiA1 ARG 80 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 3kaiA1 ARG 80 HG3 0.06 -0.07 -0.16 -0.04 1.67 1.46 3kaiA1 ARG 80 HD2 0.01 0.22 -0.01 -0.04 3.22 3.40 3kaiA1 ARG 80 HD3 -0.01 -0.08 -0.18 -0.04 3.22 2.91 3kaiA1 THR 81 H -0.00 0.09 0.22 -0.55 8.28 8.04 3kaiA1 THR 81 HA 0.01 0.18 0.69 -0.75 4.39 4.52 3kaiA1 THR 81 HB -0.03 0.01 0.19 -0.04 4.32 4.45 3kaiA1 THR 81 HG23 -0.01 0.06 0.10 -0.04 1.22 1.34 3kaiA1 LYS 82 H -0.12 0.22 0.17 -0.55 8.42 8.14 3kaiA1 LYS 82 HA -0.29 0.12 0.48 -0.75 4.32 3.89 3kaiA1 LYS 82 HB2 -0.91 0.03 0.09 -0.04 1.87 1.03 3kaiA1 LYS 82 HB3 -0.22 0.02 0.12 -0.04 1.79 1.67 3kaiA1 LYS 82 HG2 -0.02 -0.00 -0.21 -0.04 1.46 1.18 3kaiA1 LYS 82 HG3 -0.19 0.02 -0.02 -0.04 1.46 1.23 3kaiA1 LYS 82 HD2 -0.08 0.00 -0.04 -0.04 1.69 1.53 3kaiA1 LYS 82 HD3 0.03 0.04 -0.07 -0.04 1.68 1.65 3kaiA1 LYS 82 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 3kaiA1 LYS 82 HE3 -0.24 -0.05 -0.03 -0.04 2.99 2.62 3kaiA1 GLU 83 H -0.05 0.08 -0.19 -0.55 8.60 7.90 3kaiA1 GLU 83 HA 0.00 0.15 0.39 -0.75 4.29 4.08 3kaiA1 GLU 83 HB2 -0.02 0.06 0.05 -0.04 2.09 2.15 3kaiA1 GLU 83 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 3kaiA1 GLU 83 HG2 -0.02 -0.01 -0.41 -0.04 2.34 1.86 3kaiA1 GLU 83 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 3kaiA1 GLU 84 H -0.02 0.02 -0.19 -0.55 8.60 7.86 3kaiA1 GLU 84 HA -0.04 0.11 0.55 -0.75 4.29 4.15 3kaiA1 GLU 84 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 3kaiA1 GLU 84 HB3 -0.04 0.07 -0.03 -0.04 1.99 1.95 3kaiA1 GLU 84 HG2 -0.03 0.08 0.05 -0.04 2.34 2.40 3kaiA1 GLU 84 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 3kaiA1 ALA 85 H -0.00 0.44 -0.24 -0.55 8.40 8.05 3kaiA1 ALA 85 HA -0.03 0.07 0.48 -0.75 4.34 4.10 3kaiA1 ALA 85 HB3 0.08 0.06 -0.08 -0.04 1.41 1.43 3kaiA1 LEU 86 H -0.00 0.45 -0.20 -0.55 8.37 8.07 3kaiA1 LEU 86 HA -0.05 0.04 0.50 -0.75 4.35 4.09 3kaiA1 LEU 86 HB2 0.09 0.03 0.08 -0.04 1.64 1.81 3kaiA1 LEU 86 HB3 0.03 0.10 0.13 -0.04 1.64 1.87 3kaiA1 LEU 86 HG 0.04 -0.01 -0.16 -0.04 1.64 1.46 3kaiA1 LEU 86 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 3kaiA1 LEU 86 HD23 0.15 -0.00 -0.03 -0.04 0.89 0.97 3kaiA1 GLU 87 H -0.04 0.45 -0.14 -0.55 8.60 8.32 3kaiA1 GLU 87 HA -0.06 0.04 0.52 -0.75 4.29 4.03 3kaiA1 GLU 87 HB2 -0.08 0.09 0.13 -0.04 2.09 2.19 3kaiA1 GLU 87 HB3 -0.08 -0.02 0.00 -0.04 1.99 1.85 3kaiA1 GLU 87 HG2 -0.04 -0.02 0.04 -0.04 2.34 2.29 3kaiA1 GLU 87 HG3 -0.03 0.15 0.10 -0.04 2.34 2.52 3kaiA1 LEU 88 H -0.14 0.43 -0.28 -0.55 8.37 7.84 3kaiA1 LEU 88 HA -0.42 0.02 0.41 -0.75 4.35 3.60 3kaiA1 LEU 88 HB2 -0.16 0.12 0.18 -0.04 1.64 1.75 3kaiA1 LEU 88 HB3 -0.38 -0.01 -0.04 -0.04 1.64 1.17 3kaiA1 LEU 88 HG -0.15 0.09 0.08 -0.04 1.64 1.61 3kaiA1 LEU 88 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 3kaiA1 LEU 88 HD23 -0.24 -0.01 -0.00 -0.04 0.89 0.60 3kaiA1 ILE 89 H -0.14 0.61 -0.08 -0.55 8.25 8.09 3kaiA1 ILE 89 HA 0.04 -0.00 0.39 -0.75 4.18 3.86 3kaiA1 ILE 89 HB -0.06 0.07 0.16 -0.04 1.89 2.02 3kaiA1 ILE 89 HG12 -0.01 0.01 0.01 -0.04 1.49 1.47 3kaiA1 ILE 89 HG13 -0.06 -0.06 -0.11 -0.04 1.21 0.93 3kaiA1 ILE 89 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.67 3kaiA1 ILE 89 HD13 0.06 0.01 -0.23 -0.04 0.88 0.68 3kaiA1 ASN 90 H -0.09 0.63 -0.20 -0.55 8.53 8.33 3kaiA1 ASN 90 HA -0.00 0.02 0.42 -0.75 4.76 4.45 3kaiA1 ASN 90 HB2 -0.05 0.10 0.17 -0.04 2.88 3.06 3kaiA1 ASN 90 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.69 3kaiA1 ASN 90 HD21 0.02 -0.06 -0.06 -0.04 7.03 6.90 3kaiA1 ASN 90 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 3kaiA1 GLY 91 H -0.18 0.56 -0.13 -0.55 8.43 8.13 3kaiA1 GLY 91 HA2 -0.06 -0.01 0.49 -0.51 4.01 3.92 3kaiA1 GLY 91 HA3 -0.18 0.07 0.30 -0.51 4.01 3.69 3kaiA1 TYR 92 H -0.28 0.52 -0.19 -0.55 8.29 7.79 3kaiA1 TYR 92 HA -0.00 -0.00 0.39 -0.75 4.56 4.19 3kaiA1 TYR 92 HB2 -0.00 0.12 0.07 -0.04 3.06 3.21 3kaiA1 TYR 92 HB3 0.00 -0.08 -0.06 -0.04 2.98 2.80 3kaiA1 TYR 92 HD2 -0.04 -0.05 -0.12 -0.04 7.15 6.90 3kaiA1 TYR 92 HE2 -0.27 -0.02 -0.12 -0.04 6.85 6.40 3kaiA1 ILE 93 H 0.10 0.66 -0.10 -0.55 8.25 8.37 3kaiA1 ILE 93 HA 0.13 0.00 0.48 -0.75 4.18 4.04 3kaiA1 ILE 93 HB 0.05 0.11 0.19 -0.04 1.89 2.20 3kaiA1 ILE 93 HG12 0.12 -0.01 0.02 -0.04 1.49 1.58 3kaiA1 ILE 93 HG13 0.11 0.12 0.03 -0.04 1.21 1.43 3kaiA1 ILE 93 HG23 0.07 -0.01 -0.04 -0.04 0.93 0.90 3kaiA1 ILE 93 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 3kaiA1 GLN 94 H 0.05 0.47 -0.21 -0.55 8.47 8.24 3kaiA1 GLN 94 HA 0.05 0.03 0.36 -0.75 4.36 4.04 3kaiA1 GLN 94 HB2 0.02 0.13 0.22 -0.04 2.15 2.48 3kaiA1 GLN 94 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.92 3kaiA1 GLN 94 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 3kaiA1 GLN 94 HG3 0.02 0.14 0.08 -0.04 2.39 2.58 3kaiA1 GLN 94 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 3kaiA1 GLN 94 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 3kaiA1 LYS 95 H 0.08 0.62 -0.05 -0.55 8.42 8.52 3kaiA1 LYS 95 HA 0.06 -0.01 0.54 -0.75 4.32 4.16 3kaiA1 LYS 95 HB2 0.13 0.12 0.08 -0.04 1.87 2.16 3kaiA1 LYS 95 HB3 0.09 -0.11 -0.04 -0.04 1.79 1.69 3kaiA1 LYS 95 HG2 0.06 -0.05 0.03 -0.04 1.46 1.45 3kaiA1 LYS 95 HG3 0.07 0.19 0.07 -0.04 1.46 1.75 3kaiA1 LYS 95 HD2 0.12 0.01 -0.07 -0.04 1.69 1.71 3kaiA1 LYS 95 HD3 0.10 -0.03 -0.08 -0.04 1.68 1.63 3kaiA1 LYS 95 HE2 0.06 0.00 -0.05 -0.04 2.99 2.96 3kaiA1 LYS 95 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 3kaiA1 ILE 96 H 0.11 0.50 -0.29 -0.55 8.25 8.02 3kaiA1 ILE 96 HA 0.10 0.31 0.59 -0.75 4.18 4.43 3kaiA1 ILE 96 HB 0.14 0.10 0.12 -0.04 1.89 2.22 3kaiA1 ILE 96 HG12 0.12 -0.15 -0.31 -0.04 1.49 1.11 3kaiA1 ILE 96 HG13 0.11 0.12 -0.08 -0.04 1.21 1.32 3kaiA1 ILE 96 HG23 0.16 -0.03 -0.13 -0.04 0.93 0.89 3kaiA1 ILE 96 HD13 0.21 -0.03 -0.13 -0.04 0.88 0.89 3kaiA1 LYS 97 H 0.09 0.61 -0.06 -0.55 8.42 8.50 3kaiA1 LYS 97 HA 0.08 0.04 0.51 -0.75 4.32 4.19 3kaiA1 LYS 97 HB2 0.07 0.06 0.19 -0.04 1.87 2.15 3kaiA1 LYS 97 HB3 0.08 -0.07 0.05 -0.04 1.79 1.81 3kaiA1 LYS 97 HG2 0.08 -0.05 0.07 -0.04 1.46 1.51 3kaiA1 LYS 97 HG3 0.08 0.22 0.11 -0.04 1.46 1.83 3kaiA1 LYS 97 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 3kaiA1 LYS 97 HD3 0.07 -0.05 0.05 -0.04 1.68 1.72 3kaiA1 LYS 97 HE2 0.07 -0.01 0.05 -0.04 2.99 3.06 3kaiA1 LYS 97 HE3 0.06 -0.01 0.03 -0.04 2.99 3.03 3kaiA1 SER 98 H 0.07 0.50 -0.08 -0.55 8.46 8.39 3kaiA1 SER 98 HA 0.06 0.08 0.64 -0.75 4.49 4.52 3kaiA1 SER 98 HB2 0.05 -0.04 0.12 -0.04 3.95 4.04 3kaiA1 SER 98 HB3 0.05 0.09 0.13 -0.04 3.93 4.16 3kaiA1 GLY 99 H 0.06 0.34 -0.46 -0.55 8.43 7.83 3kaiA1 GLY 99 HA2 0.05 0.04 0.25 -0.51 4.01 3.85 3kaiA1 GLY 99 HA3 0.05 0.09 0.58 -0.51 4.01 4.21 3kaiA1 GLU 100 H 0.05 0.04 -0.34 -0.55 8.60 7.81 3kaiA1 GLU 100 HA 0.04 0.04 0.38 -0.75 4.29 3.99 3kaiA1 GLU 100 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 3kaiA1 GLU 100 HB3 0.05 0.01 0.16 -0.04 1.99 2.18 3kaiA1 GLU 100 HG2 0.05 -0.02 -0.15 -0.04 2.34 2.18 3kaiA1 GLU 100 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 3kaiA1 GLU 101 H 0.06 0.54 -0.09 -0.55 8.60 8.57 3kaiA1 GLU 101 HA 0.05 0.17 0.83 -0.75 4.29 4.58 3kaiA1 GLU 101 HB2 0.07 -0.03 -0.21 -0.04 2.09 1.88 3kaiA1 GLU 101 HB3 0.05 -0.05 0.00 -0.04 1.99 1.95 3kaiA1 GLU 101 HG2 0.07 -0.09 -0.41 -0.04 2.34 1.88 3kaiA1 GLU 101 HG3 0.10 -0.02 -0.12 -0.04 2.34 2.25 3kaiA1 ASP 102 H 0.04 0.09 0.12 -0.55 8.40 8.10 3kaiA1 ASP 102 HA 0.09 0.43 1.21 -0.75 4.63 5.60 3kaiA1 ASP 102 HB2 0.09 -0.07 0.20 -0.04 2.71 2.88 3kaiA1 ASP 102 HB3 0.06 0.18 0.04 -0.04 2.70 2.93 3kaiA1 PHE 103 H 0.22 0.27 0.15 -0.55 8.34 8.42 3kaiA1 PHE 103 HA 0.02 0.10 0.32 -0.75 4.62 4.31 3kaiA1 PHE 103 HB2 0.03 0.10 0.08 -0.04 3.15 3.33 3kaiA1 PHE 103 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 3kaiA1 PHE 103 HD2 0.04 0.03 -0.20 -0.04 7.28 7.10 3kaiA1 PHE 103 HE2 0.07 0.06 -0.25 -0.04 7.38 7.21 3kaiA1 PHE 103 HZ 0.11 -0.14 -0.47 -0.04 7.32 6.78 3kaiA1 GLU 104 H 0.18 0.10 -0.16 -0.55 8.60 8.18 3kaiA1 GLU 104 HA 0.09 0.21 0.25 -0.75 4.29 4.09 3kaiA1 GLU 104 HB2 0.07 -0.07 0.05 -0.04 2.09 2.10 3kaiA1 GLU 104 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 3kaiA1 GLU 104 HG2 0.09 0.05 0.03 -0.04 2.34 2.47 3kaiA1 GLU 104 HG3 0.22 0.13 0.07 -0.04 2.34 2.71 3kaiA1 SER 105 H -0.01 0.07 -0.40 -0.55 8.46 7.57 3kaiA1 SER 105 HA -0.07 0.10 0.43 -0.75 4.49 4.20 3kaiA1 SER 105 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 3kaiA1 SER 105 HB3 -0.02 0.12 0.14 -0.04 3.93 4.13 3kaiA1 LEU 106 H -0.12 0.47 -0.09 -0.55 8.37 8.09 3kaiA1 LEU 106 HA -0.11 0.04 0.47 -0.75 4.35 3.99 3kaiA1 LEU 106 HB2 -0.28 0.09 0.05 -0.04 1.64 1.46 3kaiA1 LEU 106 HB3 -0.40 -0.04 -0.05 -0.04 1.64 1.11 3kaiA1 LEU 106 HG -0.02 0.12 -0.09 -0.04 1.64 1.61 3kaiA1 LEU 106 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 3kaiA1 LEU 106 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.88 3kaiA1 ALA 107 H -0.37 0.65 -0.17 -0.55 8.40 7.96 3kaiA1 ALA 107 HA -0.26 -0.08 0.39 -0.75 4.34 3.64 3kaiA1 ALA 107 HB3 -0.34 0.01 -0.10 -0.04 1.41 0.95 3kaiA1 SER 108 H -0.14 0.50 -0.18 -0.55 8.46 8.09 3kaiA1 SER 108 HA -0.08 0.15 0.39 -0.75 4.49 4.20 3kaiA1 SER 108 HB2 -0.12 0.04 0.15 -0.04 3.95 3.99 3kaiA1 SER 108 HB3 -0.11 -0.05 0.05 -0.04 3.93 3.78 3kaiA1 GLN 109 H -0.27 0.42 -0.15 -0.55 8.47 7.93 3kaiA1 GLN 109 HA -0.15 0.08 0.67 -0.75 4.36 4.20 3kaiA1 GLN 109 HB2 -1.04 0.05 0.16 -0.04 2.15 1.29 3kaiA1 GLN 109 HB3 -1.72 -0.06 -0.00 -0.04 2.02 0.20 3kaiA1 GLN 109 HG2 -0.30 -0.03 0.02 -0.04 2.40 2.05 3kaiA1 GLN 109 HG3 -0.27 0.04 0.05 -0.04 2.39 2.16 3kaiA1 GLN 109 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.84 3kaiA1 GLN 109 HE22 -0.26 0.00 -0.01 -0.04 7.69 7.38 3kaiA1 PHE 110 H -0.14 0.44 -0.06 -0.55 8.34 8.02 3kaiA1 PHE 110 HA -0.08 0.18 0.65 -0.75 4.62 4.62 3kaiA1 PHE 110 HB2 -0.46 0.07 0.01 -0.04 3.15 2.74 3kaiA1 PHE 110 HB3 -0.08 -0.08 0.04 -0.04 3.06 2.90 3kaiA1 PHE 110 HD2 -0.23 0.02 -0.06 -0.04 7.28 6.97 3kaiA1 PHE 110 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 3kaiA1 PHE 110 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 3kaiA1 SER 111 H 0.08 0.48 0.12 -0.55 8.46 8.59 3kaiA1 SER 111 HA -0.03 0.17 0.49 -0.75 4.49 4.37 3kaiA1 SER 111 HB2 -0.09 -0.01 0.29 -0.04 3.95 4.11 3kaiA1 SER 111 HB3 0.09 0.16 0.27 -0.04 3.93 4.41 3kaiA1 ASP 112 H -0.05 0.77 0.36 -0.55 8.40 8.93 3kaiA1 ASP 112 HA -0.24 0.06 0.56 -0.75 4.63 4.26 3kaiA1 ASP 112 HB2 -0.08 -0.04 0.03 -0.04 2.71 2.58 3kaiA1 ASP 112 HB3 -0.10 0.03 0.18 -0.04 2.70 2.77 3kaiA1 CYS 113 H 0.14 0.12 -0.62 -0.55 8.50 7.60 3kaiA1 CYS 113 HA 0.13 0.24 0.91 -0.75 4.58 5.11 3kaiA1 CYS 113 HB2 0.09 0.04 -0.06 -0.04 2.97 2.99 3kaiA1 CYS 113 HB3 0.07 0.00 0.01 -0.04 2.97 3.01 3kaiA1 SER 114 H 0.14 0.22 0.14 -0.55 8.46 8.42 3kaiA1 SER 114 HA 0.06 0.11 0.46 -0.75 4.49 4.37 3kaiA1 SER 114 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 3kaiA1 SER 114 HB3 0.08 0.03 0.12 -0.04 3.93 4.13 3kaiA1 SER 115 H 0.12 0.03 -0.42 -0.55 8.46 7.64 3kaiA1 SER 115 HA 0.02 0.14 0.33 -0.75 4.49 4.23 3kaiA1 SER 115 HB2 0.13 0.12 -0.25 -0.04 3.95 3.91 3kaiA1 SER 115 HB3 0.12 0.04 -0.07 -0.04 3.93 3.98 3kaiA1 ALA 116 H 0.07 0.47 -0.49 -0.55 8.40 7.91 3kaiA1 ALA 116 HA 0.01 -0.03 0.27 -0.75 4.34 3.84 3kaiA1 ALA 116 HB3 0.07 0.05 0.13 -0.04 1.41 1.62 3kaiA1 LYS 117 H -0.23 0.35 -0.26 -0.55 8.42 7.72 3kaiA1 LYS 117 HA -0.26 0.07 0.35 -0.75 4.32 3.73 3kaiA1 LYS 117 HB2 -0.15 0.04 -0.01 -0.04 1.87 1.71 3kaiA1 LYS 117 HB3 -0.16 -0.02 -0.01 -0.04 1.79 1.55 3kaiA1 LYS 117 HG2 -0.42 0.05 0.11 -0.04 1.46 1.16 3kaiA1 LYS 117 HG3 -0.24 -0.03 0.05 -0.04 1.46 1.19 3kaiA1 LYS 117 HD2 -0.31 0.00 0.07 -0.04 1.69 1.41 3kaiA1 LYS 117 HD3 -0.70 0.03 0.01 -0.04 1.68 0.98 3kaiA1 LYS 117 HE2 -0.23 -0.02 0.02 -0.04 2.99 2.72 3kaiA1 LYS 117 HE3 -0.30 0.00 0.02 -0.04 2.99 2.68 3kaiA1 ALA 118 H -0.05 0.28 -0.41 -0.55 8.40 7.67 3kaiA1 ALA 118 HA -0.03 0.21 0.87 -0.75 4.34 4.64 3kaiA1 ALA 118 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 3kaiA1 ARG 119 H -0.04 0.46 -0.24 -0.55 8.46 8.10 3kaiA1 ARG 119 HA -0.01 0.13 0.35 -0.75 4.34 4.06 3kaiA1 ARG 119 HB2 0.06 0.11 0.06 -0.04 1.90 2.09 3kaiA1 ARG 119 HB3 0.07 -0.14 0.24 -0.04 1.80 1.94 3kaiA1 ARG 119 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 3kaiA1 ARG 119 HG3 -0.01 0.03 -0.18 -0.04 1.67 1.47 3kaiA1 ARG 119 HD2 0.01 0.02 -0.07 -0.04 3.22 3.15 3kaiA1 ARG 119 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.12 3kaiA1 GLY 120 H 0.05 0.44 -0.33 -0.55 8.43 8.04 3kaiA1 GLY 120 HA2 0.16 -0.07 0.07 -0.51 4.01 3.66 3kaiA1 GLY 120 HA3 0.25 0.13 0.50 -0.51 4.01 4.38 3kaiA1 ASP 121 H 0.12 0.47 -0.39 -0.55 8.40 8.05 3kaiA1 ASP 121 HA 0.15 0.00 0.52 -0.75 4.63 4.55 3kaiA1 ASP 121 HB2 0.08 0.02 0.07 -0.04 2.71 2.84 3kaiA1 ASP 121 HB3 0.06 0.12 0.16 -0.04 2.70 3.01 3kaiA1 LEU 122 H 0.15 0.62 0.48 -0.55 8.37 9.08 3kaiA1 LEU 122 HA 0.07 0.07 0.72 -0.75 4.35 4.45 3kaiA1 LEU 122 HB2 0.20 0.14 0.09 -0.04 1.64 2.02 3kaiA1 LEU 122 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.63 3kaiA1 LEU 122 HG 0.13 0.12 -0.03 -0.04 1.64 1.82 3kaiA1 LEU 122 HD13 -0.45 -0.03 -0.13 -0.04 0.93 0.28 3kaiA1 LEU 122 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 3kaiA1 GLY 123 H 0.08 -0.02 -0.07 -0.55 8.43 7.88 3kaiA1 GLY 123 HA2 0.04 -0.03 0.29 -0.51 4.01 3.80 3kaiA1 GLY 123 HA3 0.06 0.12 0.63 -0.51 4.01 4.32 3kaiA1 ALA 124 H 0.03 0.07 0.17 -0.55 8.40 8.12 3kaiA1 ALA 124 HA -0.18 0.23 0.60 -0.75 4.34 4.23 3kaiA1 ALA 124 HB3 -0.05 -0.02 -0.00 -0.04 1.41 1.29 3kaiA1 PHE 125 H -0.48 0.68 0.45 -0.55 8.34 8.43 3kaiA1 PHE 125 HA 0.05 0.07 0.51 -0.75 4.62 4.50 3kaiA1 PHE 125 HB2 0.07 -0.03 0.10 -0.04 3.15 3.25 3kaiA1 PHE 125 HB3 0.03 0.11 -0.03 -0.04 3.06 3.13 3kaiA1 PHE 125 HD2 0.14 0.14 -0.33 -0.04 7.28 7.20 3kaiA1 PHE 125 HE2 0.14 -0.02 -0.13 -0.04 7.38 7.33 3kaiA1 PHE 125 HZ 0.10 -0.01 -0.17 -0.04 7.32 7.19 3kaiA1 SER 126 H 0.27 0.15 0.14 -0.55 8.46 8.47 3kaiA1 SER 126 HA 0.39 0.27 1.12 -0.75 4.49 5.51 3kaiA1 SER 126 HB2 0.10 0.18 0.25 -0.04 3.95 4.44 3kaiA1 SER 126 HB3 0.11 -0.09 -0.03 -0.04 3.93 3.87 3kaiA1 ARG 127 H -0.09 0.26 0.17 -0.55 8.46 8.25 3kaiA1 ARG 127 HA -0.00 -0.02 0.59 -0.75 4.34 4.15 3kaiA1 ARG 127 HB2 -0.24 0.05 0.12 -0.04 1.90 1.79 3kaiA1 ARG 127 HB3 -0.17 -0.03 0.05 -0.04 1.80 1.60 3kaiA1 ARG 127 HG2 -0.71 -0.04 -0.02 -0.04 1.67 0.85 3kaiA1 ARG 127 HG3 -1.49 0.10 0.01 -0.04 1.67 0.26 3kaiA1 ARG 127 HD2 -0.32 0.02 -0.00 -0.04 3.22 2.88 3kaiA1 ARG 127 HD3 -0.25 -0.07 -0.02 -0.04 3.22 2.85 3kaiA1 GLY 128 H 0.00 0.06 0.17 -0.55 8.43 8.12 3kaiA1 GLY 128 HA2 -0.00 0.00 0.32 -0.51 4.01 3.81 3kaiA1 GLY 128 HA3 0.01 0.20 0.73 -0.51 4.01 4.43 3kaiA1 GLN 129 H 0.06 0.03 0.05 -0.55 8.47 8.08 3kaiA1 GLN 129 HA -0.00 0.30 1.15 -0.75 4.36 5.05 3kaiA1 GLN 129 HB2 0.02 -0.00 -0.02 -0.04 2.15 2.11 3kaiA1 GLN 129 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.95 3kaiA1 GLN 129 HG2 0.05 0.04 -0.17 -0.04 2.40 2.28 3kaiA1 GLN 129 HG3 0.11 0.13 -0.24 -0.04 2.39 2.36 3kaiA1 GLN 129 HE21 0.10 0.07 0.03 -0.04 6.97 7.13 3kaiA1 GLN 129 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3kaiA1 MET 130 H -0.03 -0.00 0.11 -0.55 8.47 8.00 3kaiA1 MET 130 HA -0.21 0.17 0.64 -0.75 4.52 4.37 3kaiA1 MET 130 HB2 -0.09 -0.03 -0.04 -0.04 2.15 1.94 3kaiA1 MET 130 HB3 -0.33 -0.04 0.02 -0.04 2.03 1.64 3kaiA1 MET 130 HG2 -0.69 -0.01 -0.11 -0.04 2.63 1.78 3kaiA1 MET 130 HG3 -1.10 0.04 -0.13 -0.04 2.56 1.34 3kaiA1 MET 130 HE3 -0.42 0.02 -0.09 -0.04 2.10 1.57 3kaiA1 GLN 131 H -0.13 0.10 0.12 -0.55 8.47 8.01 3kaiA1 GLN 131 HA -0.01 0.14 0.57 -0.75 4.36 4.31 3kaiA1 GLN 131 HB2 0.03 -0.10 0.02 -0.04 2.15 2.06 3kaiA1 GLN 131 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 3kaiA1 GLN 131 HG2 -0.03 0.11 0.10 -0.04 2.40 2.54 3kaiA1 GLN 131 HG3 -0.06 0.01 0.11 -0.04 2.39 2.41 3kaiA1 GLN 131 HE21 0.05 -0.09 0.00 -0.04 6.97 6.89 3kaiA1 GLN 131 HE22 0.01 0.11 0.02 -0.04 7.69 7.79 3kaiA1 LYS 132 H 0.03 0.15 0.18 -0.55 8.42 8.23 3kaiA1 LYS 132 HA 0.05 0.05 0.16 -0.75 4.32 3.82 3kaiA1 LYS 132 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 3kaiA1 LYS 132 HB3 0.03 0.06 0.10 -0.04 1.79 1.94 3kaiA1 LYS 132 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 3kaiA1 LYS 132 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 3kaiA1 LYS 132 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 3kaiA1 LYS 132 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 3kaiA1 LYS 132 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3kaiA1 LYS 132 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 3kaiA1 PRO 133 HA 0.05 0.15 0.49 -0.51 4.44 4.62 3kaiA1 PRO 133 HB2 0.11 0.05 -0.04 -0.04 2.28 2.36 3kaiA1 PRO 133 HB3 0.09 0.10 0.12 -0.04 2.02 2.29 3kaiA1 PRO 133 HG2 0.11 0.10 0.16 -0.04 2.03 2.35 3kaiA1 PRO 133 HG3 0.07 0.05 0.09 -0.04 2.03 2.21 3kaiA1 PRO 133 HD2 0.08 -0.04 -0.08 -0.04 3.68 3.60 3kaiA1 PRO 133 HD3 0.06 0.02 0.14 -0.04 3.65 3.83 3kaiA1 PHE 134 H 0.14 0.09 -0.29 -0.55 8.34 7.72 3kaiA1 PHE 134 HA -0.11 0.09 0.38 -0.75 4.62 4.23 3kaiA1 PHE 134 HB2 -0.28 -0.08 -0.02 -0.04 3.15 2.73 3kaiA1 PHE 134 HB3 -0.18 0.09 0.01 -0.04 3.06 2.94 3kaiA1 PHE 134 HD2 -0.63 -0.00 -0.28 -0.04 7.28 6.32 3kaiA1 PHE 134 HE2 -0.15 0.01 -0.17 -0.04 7.38 7.02 3kaiA1 PHE 134 HZ -0.14 0.05 -0.22 -0.04 7.32 6.96 3kaiA1 GLU 135 H 0.16 0.49 -0.18 -0.55 8.60 8.53 3kaiA1 GLU 135 HA 0.38 0.03 0.21 -0.75 4.29 4.16 3kaiA1 GLU 135 HB2 0.15 -0.07 -0.06 -0.04 2.09 2.07 3kaiA1 GLU 135 HB3 0.11 0.04 0.01 -0.04 1.99 2.11 3kaiA1 GLU 135 HG2 0.17 0.09 -0.45 -0.04 2.34 2.10 3kaiA1 GLU 135 HG3 0.40 0.01 -0.10 -0.04 2.34 2.62 3kaiA1 ASP 136 H 0.08 0.76 -0.03 -0.55 8.40 8.66 3kaiA1 ASP 136 HA 0.10 0.02 0.52 -0.75 4.63 4.52 3kaiA1 ASP 136 HB2 0.02 0.08 0.13 -0.04 2.71 2.89 3kaiA1 ASP 136 HB3 -0.00 -0.01 -0.06 -0.04 2.70 2.58 3kaiA1 ALA 137 H -0.03 0.51 -0.24 -0.55 8.40 8.10 3kaiA1 ALA 137 HA -0.10 -0.01 0.24 -0.75 4.34 3.72 3kaiA1 ALA 137 HB3 -0.16 0.03 0.09 -0.04 1.41 1.33 3kaiA1 SER 138 H -0.08 0.59 -0.18 -0.55 8.46 8.24 3kaiA1 SER 138 HA -0.14 -0.04 0.30 -0.75 4.49 3.86 3kaiA1 SER 138 HB2 0.29 0.07 0.07 -0.04 3.95 4.34 3kaiA1 SER 138 HB3 0.02 -0.06 -0.12 -0.04 3.93 3.72 3kaiA1 PHE 139 H 0.27 0.53 -0.25 -0.55 8.34 8.34 3kaiA1 PHE 139 HA -0.03 0.07 0.34 -0.75 4.62 4.26 3kaiA1 PHE 139 HB2 0.01 0.04 0.06 -0.04 3.15 3.22 3kaiA1 PHE 139 HB3 -0.01 0.00 0.02 -0.04 3.06 3.03 3kaiA1 PHE 139 HD2 0.06 0.22 -0.03 -0.04 7.28 7.48 3kaiA1 PHE 139 HE2 0.16 -0.00 -0.37 -0.04 7.38 7.13 3kaiA1 PHE 139 HZ 0.01 -0.03 -0.10 -0.04 7.32 7.15 3kaiA1 ALA 140 H 0.01 0.33 -0.42 -0.55 8.40 7.77 3kaiA1 ALA 140 HA 0.01 0.12 0.67 -0.75 4.34 4.39 3kaiA1 ALA 140 HB3 -0.11 -0.02 0.02 -0.04 1.41 1.27 3kaiA1 LEU 141 H -0.07 0.32 -0.26 -0.55 8.37 7.82 3kaiA1 LEU 141 HA -0.01 -0.05 0.46 -0.75 4.35 3.99 3kaiA1 LEU 141 HB2 -0.10 0.13 0.04 -0.04 1.64 1.68 3kaiA1 LEU 141 HB3 -0.06 0.04 -0.01 -0.04 1.64 1.57 3kaiA1 LEU 141 HG -0.10 0.17 -0.10 -0.04 1.64 1.57 3kaiA1 LEU 141 HD13 -0.12 -0.03 -0.18 -0.04 0.93 0.57 3kaiA1 LEU 141 HD23 -0.05 -0.04 -0.38 -0.04 0.89 0.38 3kaiA1 ARG 142 H 0.04 0.03 0.09 -0.55 8.46 8.07 3kaiA1 ARG 142 HA -0.01 0.16 0.65 -0.75 4.34 4.39 3kaiA1 ARG 142 HB2 0.03 -0.05 0.03 -0.04 1.90 1.86 3kaiA1 ARG 142 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 3kaiA1 ARG 142 HG2 0.04 0.04 -0.05 -0.04 1.67 1.65 3kaiA1 ARG 142 HG3 0.10 0.06 -0.08 -0.04 1.67 1.71 3kaiA1 ARG 142 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 3kaiA1 ARG 142 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 3kaiA1 THR 143 H -0.03 0.11 0.09 -0.55 8.28 7.90 3kaiA1 THR 143 HA -0.07 0.02 0.24 -0.75 4.39 3.83 3kaiA1 THR 143 HB -0.03 -0.01 0.12 -0.04 4.32 4.36 3kaiA1 THR 143 HG23 -0.04 0.00 -0.22 -0.04 1.22 0.92 3kaiA1 GLY 144 H -0.06 0.71 0.27 -0.55 8.43 8.80 3kaiA1 GLY 144 HA2 -0.05 -0.04 0.38 -0.51 4.01 3.79 3kaiA1 GLY 144 HA3 -0.03 0.06 0.58 -0.51 4.01 4.11 3kaiA1 GLU 145 H -0.04 0.57 -0.17 -0.55 8.60 8.42 3kaiA1 GLU 145 HA 0.00 0.07 0.50 -0.75 4.29 4.11 3kaiA1 GLU 145 HB2 0.03 -0.01 -0.03 -0.04 2.09 2.04 3kaiA1 GLU 145 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 3kaiA1 GLU 145 HG2 0.04 0.15 -0.01 -0.04 2.34 2.48 3kaiA1 GLU 145 HG3 0.08 -0.02 0.06 -0.04 2.34 2.42 3kaiA1 MET 146 H 0.01 0.15 0.23 -0.55 8.47 8.32 3kaiA1 MET 146 HA -0.07 0.28 1.11 -0.75 4.52 5.09 3kaiA1 MET 146 HB2 -0.03 -0.03 0.04 -0.04 2.15 2.10 3kaiA1 MET 146 HB3 0.03 -0.03 0.12 -0.04 2.03 2.11 3kaiA1 MET 146 HG2 0.07 0.29 -0.04 -0.04 2.63 2.91 3kaiA1 MET 146 HG3 0.00 -0.02 -0.05 -0.04 2.56 2.45 3kaiA1 MET 146 HE3 0.11 0.01 0.00 -0.04 2.10 2.18 3kaiA1 SER 147 H -0.02 0.44 0.32 -0.55 8.46 8.65 3kaiA1 SER 147 HA -0.05 -0.00 0.45 -0.75 4.49 4.13 3kaiA1 SER 147 HB2 -0.06 0.31 0.17 -0.04 3.95 4.33 3kaiA1 SER 147 HB3 -0.09 -0.08 0.09 -0.04 3.93 3.81 3kaiA1 GLY 148 H -0.02 0.19 -0.28 -0.55 8.43 7.78 3kaiA1 GLY 148 HA2 0.06 0.06 0.77 -0.51 4.01 4.39 3kaiA1 GLY 148 HA3 0.07 0.25 0.35 -0.51 4.01 4.17 3kaiA1 PRO 149 HA -0.01 0.22 0.47 -0.51 4.44 4.61 3kaiA1 PRO 149 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 3kaiA1 PRO 149 HB3 -0.15 -0.04 -0.00 -0.04 2.02 1.79 3kaiA1 PRO 149 HG2 0.08 -0.00 0.05 -0.04 2.03 2.12 3kaiA1 PRO 149 HG3 0.02 0.01 -0.01 -0.04 2.03 2.01 3kaiA1 PRO 149 HD2 0.11 0.13 0.21 -0.04 3.68 4.10 3kaiA1 PRO 149 HD3 0.07 0.11 0.21 -0.04 3.65 4.00 3kaiA1 VAL 150 H -0.01 0.37 0.33 -0.55 8.24 8.38 3kaiA1 VAL 150 HA 0.15 0.18 0.76 -0.75 4.13 4.48 3kaiA1 VAL 150 HB 0.05 -0.09 0.07 -0.04 2.12 2.10 3kaiA1 VAL 150 HG13 0.03 -0.02 -0.32 -0.04 0.97 0.61 3kaiA1 VAL 150 HG23 -0.03 0.09 -0.19 -0.04 0.95 0.78 3kaiA1 PHE 151 H 0.47 0.22 0.13 -0.55 8.34 8.62 3kaiA1 PHE 151 HA 0.19 0.23 0.82 -0.75 4.62 5.10 3kaiA1 PHE 151 HB2 0.09 -0.01 0.14 -0.04 3.15 3.33 3kaiA1 PHE 151 HB3 0.11 0.03 0.01 -0.04 3.06 3.17 3kaiA1 PHE 151 HD2 0.08 0.02 -0.05 -0.04 7.28 7.29 3kaiA1 PHE 151 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 3kaiA1 PHE 151 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 3kaiA1 THR 152 H 0.29 0.65 0.37 -0.55 8.28 9.05 3kaiA1 THR 152 HA 0.18 0.22 0.75 -0.75 4.39 4.79 3kaiA1 THR 152 HB 0.15 -0.08 0.16 -0.04 4.32 4.51 3kaiA1 THR 152 HG23 0.12 0.03 -0.23 -0.04 1.22 1.10 3kaiA1 ASP 153 H 0.10 0.14 0.15 -0.55 8.40 8.25 3kaiA1 ASP 153 HA 0.10 0.18 0.45 -0.75 4.63 4.61 3kaiA1 ASP 153 HB2 0.05 -0.03 0.11 -0.04 2.71 2.79 3kaiA1 ASP 153 HB3 0.04 0.05 0.14 -0.04 2.70 2.90 3kaiA1 SER 154 H 0.13 -0.02 -0.35 -0.55 8.46 7.67 3kaiA1 SER 154 HA -0.01 0.06 0.83 -0.75 4.49 4.62 3kaiA1 SER 154 HB2 0.18 -0.03 -0.08 -0.04 3.95 3.97 3kaiA1 SER 154 HB3 0.02 0.05 -0.09 -0.04 3.93 3.87 3kaiA1 GLY 155 H 0.08 0.22 -0.04 -0.55 8.43 8.14 3kaiA1 GLY 155 HA2 -0.19 -0.01 0.11 -0.51 4.01 3.41 3kaiA1 GLY 155 HA3 -0.18 0.16 0.78 -0.51 4.01 4.26 3kaiA1 ILE 156 H -0.12 0.61 0.25 -0.55 8.25 8.45 3kaiA1 ILE 156 HA -0.16 0.26 0.95 -0.75 4.18 4.48 3kaiA1 ILE 156 HB -0.12 0.01 0.02 -0.04 1.89 1.75 3kaiA1 ILE 156 HG12 -0.56 0.04 -0.19 -0.04 1.49 0.74 3kaiA1 ILE 156 HG13 0.08 -0.10 -0.27 -0.04 1.21 0.88 3kaiA1 ILE 156 HG23 -0.45 0.01 -0.18 -0.04 0.93 0.28 3kaiA1 ILE 156 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 3kaiA1 HIS 157 H 0.12 0.59 0.34 -0.55 8.41 8.92 3kaiA1 HIS 157 HA 0.11 0.25 0.77 -0.75 4.63 5.01 3kaiA1 HIS 157 HB2 0.15 0.02 0.00 -0.04 3.26 3.39 3kaiA1 HIS 157 HB3 0.37 0.04 -0.13 -0.04 3.20 3.44 3kaiA1 HIS 157 HD2 0.15 0.25 -0.15 -0.04 6.97 7.18 3kaiA1 HIS 157 HE1 0.13 -0.00 -0.17 -0.04 7.75 7.66 3kaiA1 ILE 158 H 0.20 0.54 0.34 -0.55 8.25 8.77 3kaiA1 ILE 158 HA 0.13 0.31 0.46 -0.75 4.18 4.33 3kaiA1 ILE 158 HB 0.29 -0.13 0.10 -0.04 1.89 2.11 3kaiA1 ILE 158 HG12 0.13 0.09 -0.07 -0.04 1.49 1.60 3kaiA1 ILE 158 HG13 0.12 -0.06 -0.14 -0.04 1.21 1.09 3kaiA1 ILE 158 HG23 0.25 0.06 -0.15 -0.04 0.93 1.05 3kaiA1 ILE 158 HD13 0.17 0.00 -0.09 -0.04 0.88 0.93 3kaiA1 ILE 159 H 0.06 0.26 0.07 -0.55 8.25 8.10 3kaiA1 ILE 159 HA 0.16 0.24 0.87 -0.75 4.18 4.70 3kaiA1 ILE 159 HB -0.16 0.00 0.03 -0.04 1.89 1.72 3kaiA1 ILE 159 HG12 -0.39 -0.01 -0.20 -0.04 1.49 0.86 3kaiA1 ILE 159 HG13 -0.07 -0.10 -0.35 -0.04 1.21 0.65 3kaiA1 ILE 159 HG23 -0.22 0.02 -0.19 -0.04 0.93 0.50 3kaiA1 ILE 159 HD13 -0.81 0.01 -0.08 -0.04 0.88 -0.04 3kaiA1 LEU 160 H -0.13 0.69 0.26 -0.55 8.37 8.64 3kaiA1 LEU 160 HA -0.21 0.28 0.96 -0.75 4.35 4.63 3kaiA1 LEU 160 HB2 -1.05 -0.03 -0.06 -0.04 1.64 0.46 3kaiA1 LEU 160 HB3 -0.69 -0.13 0.08 -0.04 1.64 0.86 3kaiA1 LEU 160 HG -0.24 -0.00 -0.46 -0.04 1.64 0.91 3kaiA1 LEU 160 HD13 -0.17 0.06 -0.22 -0.04 0.93 0.56 3kaiA1 LEU 160 HD23 -0.36 -0.03 -0.08 -0.04 0.89 0.37 3kaiA1 ARG 161 H -0.12 0.70 0.17 -0.55 8.46 8.66 3kaiA1 ARG 161 HA -0.11 0.09 0.83 -0.75 4.34 4.39 3kaiA1 ARG 161 HB2 -0.13 0.06 0.01 -0.04 1.90 1.81 3kaiA1 ARG 161 HB3 -0.10 0.12 0.09 -0.04 1.80 1.87 3kaiA1 ARG 161 HG2 -0.11 -0.25 -0.32 -0.04 1.67 0.94 3kaiA1 ARG 161 HG3 -0.17 0.05 0.04 -0.04 1.67 1.56 3kaiA1 ARG 161 HD2 -0.23 0.14 -0.07 -0.04 3.22 3.02 3kaiA1 ARG 161 HD3 -0.12 0.14 -0.44 -0.04 3.22 2.77 3kaiA1 THR 162 H -0.10 0.81 0.46 -0.55 8.28 8.90 3kaiA1 THR 162 HA -0.08 0.19 0.93 -0.75 4.39 4.68 3kaiA1 THR 162 HB -0.04 -0.02 0.03 -0.04 4.32 4.25 3kaiA1 THR 162 HG23 -0.08 0.02 -0.19 -0.04 1.22 0.93 3kaiA1 GLU 163 H -0.12 0.47 0.13 -0.55 8.60 8.53 3kaiA1 GLU 163 HA -0.07 0.21 0.44 -0.75 4.29 4.11 3kaiA1 GLU 163 HB2 -0.10 -0.10 -0.00 -0.04 2.09 1.84 3kaiA1 GLU 163 HB3 -0.07 0.05 0.05 -0.04 1.99 1.97 3kaiA1 GLU 163 HG2 -0.05 0.09 0.03 -0.04 2.34 2.37 3kaiA1 GLU 163 HG3 -0.05 -0.01 -0.57 -0.04 2.34 1.66