============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 3 0.840 59.443 18.173 -32.026 -99.200 -91.000 PHE 32 1.000 72.287 21.494 -39.670 -99.200 -91.000 TYR 45 0.840 58.357 28.283 -33.256 -99.200 -91.000 TYR 60 0.840 72.673 35.816 -22.975 -99.200 -91.000 PHE 65 1.000 80.954 32.303 -31.915 -99.200 -91.000 PHE 84 1.000 69.223 35.418 -18.951 -99.200 -91.000 TYR 95 0.840 57.718 37.722 -33.161 -99.200 -91.000 HIS 105 0.900 62.271 31.539 -10.393 -99.200 -91.000 PHE 156 1.000 54.037 31.879 -11.890 -99.200 -91.000 TYR 165 0.840 59.256 43.743 -15.749 -99.200 -91.000 HIS 174 0.900 44.052 38.172 -35.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktiE1 ASP 18 HA 0.04 -0.03 0.23 -0.75 4.63 4.12 3ktiE1 ASP 18 HB2 0.04 0.10 0.07 -0.04 2.71 2.88 3ktiE1 ASP 18 HB3 0.05 -0.06 0.03 -0.04 2.70 2.68 3ktiE1 ILE 19 H 0.06 0.13 0.13 -0.55 8.25 8.02 3ktiE1 ILE 19 HA -0.04 0.19 0.51 -0.75 4.18 4.09 3ktiE1 ILE 19 HB -0.05 0.05 0.11 -0.04 1.89 1.96 3ktiE1 ILE 19 HG12 -0.19 0.02 -0.02 -0.04 1.49 1.26 3ktiE1 ILE 19 HG13 -0.31 -0.01 -0.21 -0.04 1.21 0.64 3ktiE1 ILE 19 HG23 -0.17 0.00 0.07 -0.04 0.93 0.79 3ktiE1 ILE 19 HD13 -0.08 0.02 0.04 -0.04 0.88 0.82 3ktiE1 TYR 20 H 0.22 0.10 0.02 -0.55 8.29 8.08 3ktiE1 TYR 20 HA 0.01 0.15 0.52 -0.75 4.56 4.48 3ktiE1 TYR 20 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 3ktiE1 TYR 20 HB3 0.00 0.07 0.05 -0.04 2.98 3.07 3ktiE1 TYR 20 HD2 0.01 -0.03 0.06 -0.04 7.15 7.15 3ktiE1 TYR 20 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 3ktiE1 SER 21 H 0.11 0.06 -0.35 -0.55 8.46 7.73 3ktiE1 SER 21 HA 0.06 0.09 0.42 -0.75 4.49 4.31 3ktiE1 SER 21 HB2 0.04 0.23 0.00 -0.04 3.95 4.18 3ktiE1 SER 21 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 3ktiE1 ARG 22 H 0.02 0.22 -0.49 -0.55 8.46 7.66 3ktiE1 ARG 22 HA 0.01 0.09 0.52 -0.75 4.34 4.21 3ktiE1 ARG 22 HB2 -0.00 0.15 0.15 -0.04 1.90 2.16 3ktiE1 ARG 22 HB3 -0.02 0.11 0.12 -0.04 1.80 1.97 3ktiE1 ARG 22 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.59 3ktiE1 ARG 22 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3ktiE1 ARG 22 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 3ktiE1 ARG 22 HD3 0.01 -0.00 0.08 -0.04 3.22 3.27 3ktiE1 LEU 23 H -0.01 0.21 -0.22 -0.55 8.37 7.80 3ktiE1 LEU 23 HA -0.04 0.08 0.50 -0.75 4.35 4.14 3ktiE1 LEU 23 HB2 -0.06 -0.03 0.23 -0.04 1.64 1.74 3ktiE1 LEU 23 HB3 -0.05 0.10 -0.06 -0.04 1.64 1.59 3ktiE1 LEU 23 HG -0.07 0.01 -0.01 -0.04 1.64 1.53 3ktiE1 LEU 23 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.80 3ktiE1 LEU 23 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.61 3ktiE1 LEU 24 H 0.04 0.45 -0.11 -0.55 8.37 8.21 3ktiE1 LEU 24 HA 0.02 0.14 0.48 -0.75 4.35 4.24 3ktiE1 LEU 24 HB2 0.08 -0.01 0.15 -0.04 1.64 1.82 3ktiE1 LEU 24 HB3 0.09 0.07 0.12 -0.04 1.64 1.87 3ktiE1 LEU 24 HG 0.22 0.03 -0.09 -0.04 1.64 1.76 3ktiE1 LEU 24 HD13 0.12 -0.01 0.01 -0.04 0.93 1.00 3ktiE1 LEU 24 HD23 0.13 -0.02 -0.00 -0.04 0.89 0.95 3ktiE1 LYS 25 H 0.03 0.19 -0.58 -0.55 8.42 7.51 3ktiE1 LYS 25 HA 0.05 0.03 0.40 -0.75 4.32 4.05 3ktiE1 LYS 25 HB2 0.03 0.07 0.20 -0.04 1.87 2.13 3ktiE1 LYS 25 HB3 0.01 0.12 0.05 -0.04 1.79 1.93 3ktiE1 LYS 25 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 3ktiE1 LYS 25 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 3ktiE1 LYS 25 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 3ktiE1 LYS 25 HD3 0.07 0.01 0.06 -0.04 1.68 1.78 3ktiE1 LYS 25 HE2 0.06 -0.06 0.00 -0.04 2.99 2.95 3ktiE1 LYS 25 HE3 0.05 0.22 0.06 -0.04 2.99 3.28 3ktiE1 ASP 26 H -0.01 0.23 -0.44 -0.55 8.40 7.63 3ktiE1 ASP 26 HA -0.02 0.09 0.56 -0.75 4.63 4.51 3ktiE1 ASP 26 HB2 -0.03 0.07 0.12 -0.04 2.71 2.82 3ktiE1 ASP 26 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.73 3ktiE1 ARG 27 H -0.01 0.40 -0.91 -0.55 8.46 7.39 3ktiE1 ARG 27 HA -0.02 0.06 0.31 -0.75 4.34 3.92 3ktiE1 ARG 27 HB2 -0.03 0.15 0.06 -0.04 1.90 2.03 3ktiE1 ARG 27 HB3 -0.04 -0.02 0.24 -0.04 1.80 1.94 3ktiE1 ARG 27 HG2 -0.07 -0.02 -0.00 -0.04 1.67 1.54 3ktiE1 ARG 27 HG3 -0.04 0.00 -0.25 -0.04 1.67 1.34 3ktiE1 ARG 27 HD2 -0.05 -0.09 -0.04 -0.04 3.22 2.99 3ktiE1 ARG 27 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 3ktiE1 ILE 28 H -0.06 0.34 -0.02 -0.55 8.25 7.96 3ktiE1 ILE 28 HA -0.21 0.24 0.97 -0.75 4.18 4.42 3ktiE1 ILE 28 HB -0.17 -0.01 -0.06 -0.04 1.89 1.61 3ktiE1 ILE 28 HG12 -0.30 0.01 -0.09 -0.04 1.49 1.07 3ktiE1 ILE 28 HG13 -0.12 0.20 -0.38 -0.04 1.21 0.86 3ktiE1 ILE 28 HG23 -0.73 -0.05 -0.27 -0.04 0.93 -0.16 3ktiE1 ILE 28 HD13 -0.12 -0.04 -0.06 -0.04 0.88 0.61 3ktiE1 ILE 29 H -0.13 0.88 0.34 -0.55 8.25 8.79 3ktiE1 ILE 29 HA 0.01 0.10 0.92 -0.75 4.18 4.46 3ktiE1 ILE 29 HB 0.01 0.05 0.07 -0.04 1.89 1.99 3ktiE1 ILE 29 HG12 0.04 -0.01 -0.15 -0.04 1.49 1.32 3ktiE1 ILE 29 HG13 0.00 0.05 -0.33 -0.04 1.21 0.89 3ktiE1 ILE 29 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 3ktiE1 ILE 29 HD13 0.04 0.03 -0.23 -0.04 0.88 0.68 3ktiE1 MET 30 H 0.07 0.15 0.11 -0.55 8.47 8.26 3ktiE1 MET 30 HA 0.12 0.25 1.04 -0.75 4.52 5.18 3ktiE1 MET 30 HB2 0.28 -0.02 0.10 -0.04 2.15 2.47 3ktiE1 MET 30 HB3 0.20 -0.07 -0.00 -0.04 2.03 2.12 3ktiE1 MET 30 HG2 0.19 0.06 -0.14 -0.04 2.63 2.70 3ktiE1 MET 30 HG3 0.27 -0.02 -0.08 -0.04 2.56 2.69 3ktiE1 MET 30 HE3 0.18 0.02 -0.31 -0.04 2.10 1.95 3ktiE1 LEU 31 H 0.11 0.85 0.23 -0.55 8.37 9.02 3ktiE1 LEU 31 HA 0.04 0.06 0.80 -0.75 4.35 4.50 3ktiE1 LEU 31 HB2 0.06 0.02 0.01 -0.04 1.64 1.69 3ktiE1 LEU 31 HB3 0.08 0.15 0.23 -0.04 1.64 2.06 3ktiE1 LEU 31 HG 0.06 -0.07 -0.03 -0.04 1.64 1.56 3ktiE1 LEU 31 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 3ktiE1 LEU 31 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.86 3ktiE1 GLY 32 H 0.03 0.20 -0.11 -0.55 8.43 8.01 3ktiE1 GLY 32 HA2 0.06 0.29 0.95 -0.51 4.01 4.81 3ktiE1 GLY 32 HA3 0.07 -0.04 0.34 -0.51 4.01 3.86 3ktiE1 SER 33 H 0.03 0.16 -0.10 -0.55 8.46 8.00 3ktiE1 SER 33 HA 0.02 0.17 0.64 -0.75 4.49 4.56 3ktiE1 SER 33 HB2 0.00 -0.11 0.21 -0.04 3.95 4.01 3ktiE1 SER 33 HB3 -0.00 0.10 -0.13 -0.04 3.93 3.86 3ktiE1 ALA 34 H 0.01 0.11 0.18 -0.55 8.40 8.15 3ktiE1 ALA 34 HA 0.02 0.15 0.54 -0.75 4.34 4.30 3ktiE1 ALA 34 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 3ktiE1 ILE 35 H 0.02 0.65 0.20 -0.55 8.25 8.56 3ktiE1 ILE 35 HA 0.02 0.13 0.76 -0.75 4.18 4.33 3ktiE1 ILE 35 HB 0.02 -0.13 -0.10 -0.04 1.89 1.64 3ktiE1 ILE 35 HG12 0.04 0.09 -0.12 -0.04 1.49 1.45 3ktiE1 ILE 35 HG13 0.03 0.04 -0.05 -0.04 1.21 1.19 3ktiE1 ILE 35 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.64 3ktiE1 ILE 35 HD13 0.05 -0.02 -0.19 -0.04 0.88 0.69 3ktiE1 ASP 36 H 0.01 0.18 0.22 -0.55 8.40 8.26 3ktiE1 ASP 36 HA 0.00 0.15 0.83 -0.75 4.63 4.86 3ktiE1 ASP 36 HB2 0.00 -0.03 0.20 -0.04 2.71 2.84 3ktiE1 ASP 36 HB3 0.00 0.13 -0.06 -0.04 2.70 2.74 3ktiE1 ASP 37 H -0.00 0.22 0.17 -0.55 8.40 8.24 3ktiE1 ASP 37 HA 0.00 0.10 0.42 -0.75 4.63 4.39 3ktiE1 ASP 37 HB2 -0.00 0.01 0.15 -0.04 2.71 2.82 3ktiE1 ASP 37 HB3 -0.00 0.11 0.02 -0.04 2.70 2.78 3ktiE1 ASN 38 H -0.00 0.08 -0.10 -0.55 8.53 7.96 3ktiE1 ASN 38 HA -0.01 0.15 0.42 -0.75 4.76 4.57 3ktiE1 ASN 38 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.85 3ktiE1 ASN 38 HB3 -0.01 0.10 -0.02 -0.04 2.79 2.82 3ktiE1 ASN 38 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 3ktiE1 ASN 38 HD22 -0.01 0.00 0.02 -0.04 7.74 7.72 3ktiE1 VAL 39 H -0.00 -0.00 -0.19 -0.55 8.24 7.50 3ktiE1 VAL 39 HA -0.01 0.12 0.45 -0.75 4.13 3.95 3ktiE1 VAL 39 HB 0.01 -0.21 0.21 -0.04 2.12 2.09 3ktiE1 VAL 39 HG13 0.01 0.05 -0.13 -0.04 0.97 0.86 3ktiE1 VAL 39 HG23 -0.01 0.06 0.05 -0.04 0.95 1.02 3ktiE1 ALA 40 H 0.01 0.43 -0.11 -0.55 8.40 8.18 3ktiE1 ALA 40 HA 0.03 0.07 0.37 -0.75 4.34 4.05 3ktiE1 ALA 40 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3ktiE1 ASN 41 H 0.00 0.60 -0.08 -0.55 8.53 8.51 3ktiE1 ASN 41 HA 0.00 0.04 0.39 -0.75 4.76 4.44 3ktiE1 ASN 41 HB2 -0.00 0.05 0.13 -0.04 2.88 3.02 3ktiE1 ASN 41 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.78 3ktiE1 ASN 41 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.87 3ktiE1 ASN 41 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.62 3ktiE1 SER 42 H 0.00 0.36 -0.35 -0.55 8.46 7.93 3ktiE1 SER 42 HA -0.01 0.04 0.49 -0.75 4.49 4.26 3ktiE1 SER 42 HB2 -0.01 0.02 0.14 -0.04 3.95 4.05 3ktiE1 SER 42 HB3 -0.01 0.10 0.21 -0.04 3.93 4.19 3ktiE1 ILE 43 H 0.02 0.55 0.01 -0.55 8.25 8.28 3ktiE1 ILE 43 HA 0.03 0.02 0.41 -0.75 4.18 3.89 3ktiE1 ILE 43 HB 0.03 0.04 0.11 -0.04 1.89 2.04 3ktiE1 ILE 43 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.41 3ktiE1 ILE 43 HG13 0.02 0.11 0.08 -0.04 1.21 1.38 3ktiE1 ILE 43 HG23 0.05 0.01 -0.15 -0.04 0.93 0.79 3ktiE1 ILE 43 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.77 3ktiE1 VAL 44 H 0.02 0.63 -0.15 -0.55 8.24 8.20 3ktiE1 VAL 44 HA 0.03 0.07 0.36 -0.75 4.13 3.84 3ktiE1 VAL 44 HB 0.01 0.03 0.12 -0.04 2.12 2.24 3ktiE1 VAL 44 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 3ktiE1 VAL 44 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 3ktiE1 SER 45 H 0.02 0.44 -0.25 -0.55 8.46 8.12 3ktiE1 SER 45 HA 0.03 0.02 0.41 -0.75 4.49 4.19 3ktiE1 SER 45 HB2 0.01 0.14 0.20 -0.04 3.95 4.25 3ktiE1 SER 45 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 3ktiE1 GLN 46 H 0.05 0.50 -0.13 -0.55 8.47 8.34 3ktiE1 GLN 46 HA 0.17 -0.02 0.42 -0.75 4.36 4.18 3ktiE1 GLN 46 HB2 0.06 0.11 0.15 -0.04 2.15 2.43 3ktiE1 GLN 46 HB3 0.09 -0.01 0.01 -0.04 2.02 2.07 3ktiE1 GLN 46 HG2 0.05 -0.05 0.04 -0.04 2.40 2.40 3ktiE1 GLN 46 HG3 0.03 0.26 0.12 -0.04 2.39 2.76 3ktiE1 GLN 46 HE21 0.01 -0.05 -0.08 -0.04 6.97 6.81 3ktiE1 GLN 46 HE22 0.01 0.06 -0.48 -0.04 7.69 7.25 3ktiE1 LEU 47 H 0.06 0.58 -0.21 -0.55 8.37 8.25 3ktiE1 LEU 47 HA 0.05 0.04 0.34 -0.75 4.35 4.02 3ktiE1 LEU 47 HB2 0.05 0.10 0.12 -0.04 1.64 1.86 3ktiE1 LEU 47 HB3 0.05 0.05 -0.09 -0.04 1.64 1.60 3ktiE1 LEU 47 HG 0.04 0.04 -0.01 -0.04 1.64 1.67 3ktiE1 LEU 47 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 3ktiE1 LEU 47 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 3ktiE1 LEU 48 H 0.07 0.42 -0.22 -0.55 8.37 8.09 3ktiE1 LEU 48 HA 0.07 0.07 0.46 -0.75 4.35 4.20 3ktiE1 LEU 48 HB2 0.07 0.07 0.15 -0.04 1.64 1.89 3ktiE1 LEU 48 HB3 0.06 -0.06 0.01 -0.04 1.64 1.61 3ktiE1 LEU 48 HG 0.03 0.28 0.07 -0.04 1.64 1.98 3ktiE1 LEU 48 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.79 3ktiE1 LEU 48 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3ktiE1 PHE 49 H 0.21 0.61 -0.06 -0.55 8.34 8.55 3ktiE1 PHE 49 HA 0.01 -0.01 0.45 -0.75 4.62 4.32 3ktiE1 PHE 49 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 3ktiE1 PHE 49 HB3 0.01 0.10 0.24 -0.04 3.06 3.36 3ktiE1 PHE 49 HD2 0.00 0.00 0.02 -0.04 7.28 7.27 3ktiE1 PHE 49 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 3ktiE1 PHE 49 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 3ktiE1 LEU 50 H 0.03 0.69 0.01 -0.55 8.37 8.54 3ktiE1 LEU 50 HA -0.44 -0.03 0.39 -0.75 4.35 3.52 3ktiE1 LEU 50 HB2 -0.03 0.09 0.05 -0.04 1.64 1.71 3ktiE1 LEU 50 HB3 -0.09 0.06 -0.01 -0.04 1.64 1.56 3ktiE1 LEU 50 HG 0.07 0.09 0.08 -0.04 1.64 1.83 3ktiE1 LEU 50 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3ktiE1 LEU 50 HD23 -0.15 -0.01 0.03 -0.04 0.89 0.72 3ktiE1 ALA 51 H -0.02 0.36 -0.44 -0.55 8.40 7.75 3ktiE1 ALA 51 HA -0.04 0.16 0.32 -0.75 4.34 4.03 3ktiE1 ALA 51 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 3ktiE1 ALA 52 H -0.06 0.37 -0.41 -0.55 8.40 7.76 3ktiE1 ALA 52 HA -0.01 -0.00 0.50 -0.75 4.34 4.07 3ktiE1 ALA 52 HB3 0.01 0.01 0.13 -0.04 1.41 1.51 3ktiE1 GLU 53 H -0.27 0.53 0.03 -0.55 8.60 8.34 3ktiE1 GLU 53 HA -0.13 -0.08 0.39 -0.75 4.29 3.72 3ktiE1 GLU 53 HB2 -0.29 0.20 0.16 -0.04 2.09 2.12 3ktiE1 GLU 53 HB3 -0.20 -0.07 0.05 -0.04 1.99 1.72 3ktiE1 GLU 53 HG2 -0.94 0.19 0.03 -0.04 2.34 1.57 3ktiE1 GLU 53 HG3 -0.88 -0.04 -0.02 -0.04 2.34 1.36 3ktiE1 ASP 54 H -0.11 0.52 -0.43 -0.55 8.40 7.84 3ktiE1 ASP 54 HA -0.05 0.09 0.54 -0.75 4.63 4.46 3ktiE1 ASP 54 HB2 -0.06 0.09 -0.23 -0.04 2.71 2.48 3ktiE1 ASP 54 HB3 -0.06 0.04 0.12 -0.04 2.70 2.76 3ktiE1 PRO 55 HA -0.03 0.16 0.60 -0.51 4.44 4.66 3ktiE1 PRO 55 HB2 -0.03 -0.04 0.11 -0.04 2.28 2.28 3ktiE1 PRO 55 HB3 -0.02 0.09 0.19 -0.04 2.02 2.24 3ktiE1 PRO 55 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.94 3ktiE1 PRO 55 HG3 -0.02 -0.01 0.08 -0.04 2.03 2.05 3ktiE1 PRO 55 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 3ktiE1 PRO 55 HD3 -0.03 0.29 0.11 -0.04 3.65 3.98 3ktiE1 GLU 56 H -0.03 -0.06 -0.38 -0.55 8.60 7.59 3ktiE1 GLU 56 HA -0.02 0.18 0.72 -0.75 4.29 4.41 3ktiE1 GLU 56 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 3ktiE1 GLU 56 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 3ktiE1 GLU 56 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 3ktiE1 GLU 56 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 3ktiE1 LYS 57 H -0.03 -0.05 -0.08 -0.55 8.42 7.71 3ktiE1 LYS 57 HA -0.02 -0.09 0.41 -0.75 4.32 3.87 3ktiE1 LYS 57 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.89 3ktiE1 LYS 57 HB3 -0.04 0.17 -0.05 -0.04 1.79 1.84 3ktiE1 LYS 57 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.34 3ktiE1 LYS 57 HG3 -0.03 -0.00 0.02 -0.04 1.46 1.41 3ktiE1 LYS 57 HD2 -0.02 0.17 0.01 -0.04 1.69 1.81 3ktiE1 LYS 57 HD3 -0.01 -0.09 0.09 -0.04 1.68 1.62 3ktiE1 LYS 57 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 3ktiE1 LYS 57 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 3ktiE1 GLU 58 H -0.01 -0.03 0.20 -0.55 8.60 8.22 3ktiE1 GLU 58 HA -0.00 0.13 0.54 -0.75 4.29 4.21 3ktiE1 GLU 58 HB2 0.01 -0.05 0.17 -0.04 2.09 2.18 3ktiE1 GLU 58 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 3ktiE1 GLU 58 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 3ktiE1 GLU 58 HG3 0.02 0.13 0.13 -0.04 2.34 2.58 3ktiE1 ILE 59 H 0.01 0.63 0.35 -0.55 8.25 8.69 3ktiE1 ILE 59 HA -0.02 0.28 1.00 -0.75 4.18 4.69 3ktiE1 ILE 59 HB 0.01 0.01 -0.01 -0.04 1.89 1.86 3ktiE1 ILE 59 HG12 -0.03 0.00 -0.13 -0.04 1.49 1.29 3ktiE1 ILE 59 HG13 -0.02 0.13 -0.36 -0.04 1.21 0.92 3ktiE1 ILE 59 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.65 3ktiE1 ILE 59 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 3ktiE1 SER 60 H -0.04 0.64 0.33 -0.55 8.46 8.84 3ktiE1 SER 60 HA 0.07 0.23 1.05 -0.75 4.49 5.09 3ktiE1 SER 60 HB2 -0.13 0.04 0.17 -0.04 3.95 3.99 3ktiE1 SER 60 HB3 0.09 -0.09 -0.09 -0.04 3.93 3.80 3ktiE1 LEU 61 H 0.11 0.75 0.27 -0.55 8.37 8.96 3ktiE1 LEU 61 HA 0.03 0.17 1.01 -0.75 4.35 4.81 3ktiE1 LEU 61 HB2 0.06 0.02 -0.06 -0.04 1.64 1.63 3ktiE1 LEU 61 HB3 0.09 0.09 0.17 -0.04 1.64 1.96 3ktiE1 LEU 61 HG 0.10 -0.04 -0.30 -0.04 1.64 1.35 3ktiE1 LEU 61 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 3ktiE1 LEU 61 HD23 0.08 0.00 -0.14 -0.04 0.89 0.79 3ktiE1 TYR 62 H 0.12 0.64 0.29 -0.55 8.29 8.79 3ktiE1 TYR 62 HA 0.05 0.11 0.78 -0.75 4.56 4.75 3ktiE1 TYR 62 HB2 0.06 -0.04 0.11 -0.04 3.06 3.15 3ktiE1 TYR 62 HB3 0.04 -0.03 -0.05 -0.04 2.98 2.91 3ktiE1 TYR 62 HD2 0.03 -0.03 -0.30 -0.04 7.15 6.81 3ktiE1 TYR 62 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.67 3ktiE1 ILE 63 H 0.11 0.83 0.43 -0.55 8.25 9.07 3ktiE1 ILE 63 HA 0.10 0.29 1.29 -0.75 4.18 5.10 3ktiE1 ILE 63 HB 0.07 -0.00 0.11 -0.04 1.89 2.03 3ktiE1 ILE 63 HG12 0.09 -0.03 -0.18 -0.04 1.49 1.33 3ktiE1 ILE 63 HG13 0.12 -0.01 -0.60 -0.04 1.21 0.68 3ktiE1 ILE 63 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 3ktiE1 ILE 63 HD13 0.08 0.02 -0.15 -0.04 0.88 0.79 3ktiE1 ASN 64 H 0.07 0.69 0.23 -0.55 8.53 8.97 3ktiE1 ASN 64 HA 0.04 0.27 0.92 -0.75 4.76 5.23 3ktiE1 ASN 64 HB2 0.05 0.01 0.07 -0.04 2.88 2.97 3ktiE1 ASN 64 HB3 0.06 -0.08 0.27 -0.04 2.79 2.99 3ktiE1 ASN 64 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 3ktiE1 ASN 64 HD22 0.05 -0.03 0.04 -0.04 7.74 7.76 3ktiE1 SER 65 H 0.04 0.51 0.28 -0.55 8.46 8.74 3ktiE1 SER 65 HA 0.03 0.16 0.60 -0.75 4.49 4.53 3ktiE1 SER 65 HB2 0.04 0.12 -0.12 -0.04 3.95 3.95 3ktiE1 SER 65 HB3 0.05 -0.04 0.04 -0.04 3.93 3.93 3ktiE1 PRO 66 HA 0.02 0.09 0.61 -0.51 4.44 4.64 3ktiE1 PRO 66 HB2 0.03 0.02 0.07 -0.04 2.28 2.36 3ktiE1 PRO 66 HB3 0.03 0.06 0.00 -0.04 2.02 2.07 3ktiE1 PRO 66 HG2 0.02 0.06 -0.10 -0.04 2.03 1.97 3ktiE1 PRO 66 HG3 0.03 0.04 -0.00 -0.04 2.03 2.05 3ktiE1 PRO 66 HD2 0.03 0.10 -0.16 -0.04 3.68 3.61 3ktiE1 PRO 66 HD3 0.03 0.20 -0.03 -0.04 3.65 3.80 3ktiE1 GLY 67 H 0.02 0.05 -0.29 -0.55 8.43 7.68 3ktiE1 GLY 67 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 3ktiE1 GLY 67 HA3 0.01 0.10 0.76 -0.51 4.01 4.37 3ktiE1 GLY 68 H 0.02 0.19 0.22 -0.55 8.43 8.32 3ktiE1 GLY 68 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 3ktiE1 GLY 68 HA3 0.01 0.17 0.83 -0.51 4.01 4.52 3ktiE1 SER 69 H 0.00 0.65 0.31 -0.55 8.46 8.88 3ktiE1 SER 69 HA -0.01 0.08 0.53 -0.75 4.49 4.34 3ktiE1 SER 69 HB2 -0.00 0.08 0.21 -0.04 3.95 4.19 3ktiE1 SER 69 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 3ktiE1 ILE 70 H -0.03 0.21 0.28 -0.55 8.25 8.16 3ktiE1 ILE 70 HA -0.08 0.13 0.49 -0.75 4.18 3.97 3ktiE1 ILE 70 HB -0.06 -0.04 0.19 -0.04 1.89 1.95 3ktiE1 ILE 70 HG12 -0.09 0.04 0.10 -0.04 1.49 1.49 3ktiE1 ILE 70 HG13 -0.05 0.00 0.21 -0.04 1.21 1.33 3ktiE1 ILE 70 HG23 -0.13 0.03 -0.06 -0.04 0.93 0.72 3ktiE1 ILE 70 HD13 -0.07 0.01 0.08 -0.04 0.88 0.86 3ktiE1 THR 71 H -0.03 0.09 0.00 -0.55 8.28 7.79 3ktiE1 THR 71 HA -0.02 0.18 0.40 -0.75 4.39 4.19 3ktiE1 THR 71 HB -0.01 0.09 0.00 -0.04 4.32 4.37 3ktiE1 THR 71 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 3ktiE1 ALA 72 H -0.01 -0.00 -0.39 -0.55 8.40 7.45 3ktiE1 ALA 72 HA 0.01 0.11 0.34 -0.75 4.34 4.04 3ktiE1 ALA 72 HB3 0.01 0.03 -0.21 -0.04 1.41 1.20 3ktiE1 GLY 73 H -0.00 0.40 -0.30 -0.55 8.43 7.98 3ktiE1 GLY 73 HA2 0.06 0.04 0.38 -0.51 4.01 3.98 3ktiE1 GLY 73 HA3 0.02 0.07 0.26 -0.51 4.01 3.85 3ktiE1 MET 74 H -0.01 0.56 -0.10 -0.55 8.47 8.37 3ktiE1 MET 74 HA 0.14 0.07 0.39 -0.75 4.52 4.36 3ktiE1 MET 74 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 3ktiE1 MET 74 HB3 0.06 0.01 0.02 -0.04 2.03 2.07 3ktiE1 MET 74 HG2 -0.12 0.19 0.06 -0.04 2.63 2.71 3ktiE1 MET 74 HG3 -0.08 -0.03 -0.02 -0.04 2.56 2.39 3ktiE1 MET 74 HE3 -0.09 0.01 -0.02 -0.04 2.10 1.96 3ktiE1 ALA 75 H 0.05 0.33 -0.45 -0.55 8.40 7.78 3ktiE1 ALA 75 HA 0.06 0.04 0.39 -0.75 4.34 4.07 3ktiE1 ALA 75 HB3 0.03 0.04 0.05 -0.04 1.41 1.48 3ktiE1 ILE 76 H 0.09 0.31 -0.27 -0.55 8.25 7.83 3ktiE1 ILE 76 HA 0.06 0.05 0.44 -0.75 4.18 3.98 3ktiE1 ILE 76 HB 0.12 0.13 0.14 -0.04 1.89 2.24 3ktiE1 ILE 76 HG12 0.05 -0.00 0.01 -0.04 1.49 1.50 3ktiE1 ILE 76 HG13 0.06 0.09 0.08 -0.04 1.21 1.39 3ktiE1 ILE 76 HG23 0.08 0.01 -0.16 -0.04 0.93 0.82 3ktiE1 ILE 76 HD13 0.06 -0.04 -0.07 -0.04 0.88 0.78 3ktiE1 TYR 77 H 0.26 0.47 -0.06 -0.55 8.29 8.41 3ktiE1 TYR 77 HA 0.09 0.10 0.34 -0.75 4.56 4.34 3ktiE1 TYR 77 HB2 0.26 -0.02 0.04 -0.04 3.06 3.30 3ktiE1 TYR 77 HB3 0.15 0.03 0.19 -0.04 2.98 3.31 3ktiE1 TYR 77 HD2 0.09 -0.00 -0.07 -0.04 7.15 7.13 3ktiE1 TYR 77 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.79 3ktiE1 ASP 78 H 0.21 0.67 -0.11 -0.55 8.40 8.62 3ktiE1 ASP 78 HA -0.03 0.04 0.37 -0.75 4.63 4.26 3ktiE1 ASP 78 HB2 0.08 0.07 0.12 -0.04 2.71 2.94 3ktiE1 ASP 78 HB3 0.06 -0.03 -0.03 -0.04 2.70 2.65 3ktiE1 THR 79 H 0.04 0.34 -0.38 -0.55 8.28 7.73 3ktiE1 THR 79 HA 0.05 -0.01 0.44 -0.75 4.39 4.12 3ktiE1 THR 79 HB 0.04 0.11 0.15 -0.04 4.32 4.58 3ktiE1 THR 79 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.18 3ktiE1 MET 80 H -0.00 0.50 -0.17 -0.55 8.47 8.25 3ktiE1 MET 80 HA 0.01 0.01 0.36 -0.75 4.52 4.15 3ktiE1 MET 80 HB2 -0.10 0.15 0.18 -0.04 2.15 2.34 3ktiE1 MET 80 HB3 -0.05 0.04 -0.01 -0.04 2.03 1.97 3ktiE1 MET 80 HG2 0.02 -0.03 -0.04 -0.04 2.63 2.55 3ktiE1 MET 80 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.52 3ktiE1 MET 80 HE3 0.03 0.07 -0.18 -0.04 2.10 1.98 3ktiE1 GLN 81 H -0.14 0.28 -0.24 -0.55 8.47 7.83 3ktiE1 GLN 81 HA -0.11 0.10 0.46 -0.75 4.36 4.06 3ktiE1 GLN 81 HB2 -0.08 0.01 0.08 -0.04 2.15 2.12 3ktiE1 GLN 81 HB3 -0.10 -0.07 0.04 -0.04 2.02 1.85 3ktiE1 GLN 81 HG2 -0.70 0.27 -0.00 -0.04 2.40 1.93 3ktiE1 GLN 81 HG3 -0.45 -0.14 -0.03 -0.04 2.39 1.73 3ktiE1 GLN 81 HE21 -0.11 0.05 -0.02 -0.04 6.97 6.85 3ktiE1 GLN 81 HE22 -0.13 -0.10 -0.01 -0.04 7.69 7.41 3ktiE1 PHE 82 H 0.13 0.31 -0.22 -0.55 8.34 8.01 3ktiE1 PHE 82 HA -0.03 -0.03 0.43 -0.75 4.62 4.25 3ktiE1 PHE 82 HB2 -0.02 -0.02 0.11 -0.04 3.15 3.18 3ktiE1 PHE 82 HB3 -0.02 0.04 0.17 -0.04 3.06 3.22 3ktiE1 PHE 82 HD2 -0.01 0.02 -0.12 -0.04 7.28 7.13 3ktiE1 PHE 82 HE2 0.00 -0.04 -0.04 -0.04 7.38 7.25 3ktiE1 PHE 82 HZ 0.00 -0.06 -0.03 -0.04 7.32 7.20 3ktiE1 ILE 83 H 0.15 0.42 -0.03 -0.55 8.25 8.24 3ktiE1 ILE 83 HA 0.01 -0.10 0.41 -0.75 4.18 3.74 3ktiE1 ILE 83 HB 0.03 -0.05 0.06 -0.04 1.89 1.89 3ktiE1 ILE 83 HG12 0.04 0.14 0.08 -0.04 1.49 1.71 3ktiE1 ILE 83 HG13 0.00 0.24 -0.23 -0.04 1.21 1.19 3ktiE1 ILE 83 HG23 0.15 0.01 -0.03 -0.04 0.93 1.02 3ktiE1 ILE 83 HD13 0.03 -0.06 -0.09 -0.04 0.88 0.71 3ktiE1 LYS 84 H -0.05 -0.02 0.19 -0.55 8.42 7.99 3ktiE1 LYS 84 HA -0.08 0.05 0.49 -0.75 4.32 4.03 3ktiE1 LYS 84 HB2 -0.04 0.07 0.27 -0.04 1.87 2.12 3ktiE1 LYS 84 HB3 -0.05 -0.03 0.08 -0.04 1.79 1.74 3ktiE1 LYS 84 HG2 -0.09 -0.04 0.13 -0.04 1.46 1.42 3ktiE1 LYS 84 HG3 -0.06 -0.08 0.08 -0.04 1.46 1.36 3ktiE1 LYS 84 HD2 -0.07 -0.05 0.05 -0.04 1.69 1.58 3ktiE1 LYS 84 HD3 -0.12 0.14 0.01 -0.04 1.68 1.66 3ktiE1 LYS 84 HE2 -0.16 0.01 0.03 -0.04 2.99 2.83 3ktiE1 LYS 84 HE3 -0.08 -0.07 0.03 -0.04 2.99 2.83 3ktiE1 PRO 85 HA -0.02 0.00 0.27 -0.51 4.44 4.18 3ktiE1 PRO 85 HB2 -0.01 -0.11 -0.11 -0.04 2.28 2.01 3ktiE1 PRO 85 HB3 -0.02 0.39 -0.03 -0.04 2.02 2.32 3ktiE1 PRO 85 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.94 3ktiE1 PRO 85 HG3 -0.03 0.02 -0.05 -0.04 2.03 1.93 3ktiE1 PRO 85 HD2 -0.01 -0.05 0.04 -0.04 3.68 3.62 3ktiE1 PRO 85 HD3 -0.02 -0.02 0.30 -0.04 3.65 3.86 3ktiE1 LYS 86 H -0.01 0.05 0.16 -0.55 8.42 8.07 3ktiE1 LYS 86 HA -0.01 0.17 0.60 -0.75 4.32 4.33 3ktiE1 LYS 86 HB2 0.01 -0.09 0.13 -0.04 1.87 1.88 3ktiE1 LYS 86 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 3ktiE1 LYS 86 HG2 -0.01 0.07 0.07 -0.04 1.46 1.54 3ktiE1 LYS 86 HG3 -0.01 0.04 0.11 -0.04 1.46 1.56 3ktiE1 LYS 86 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 3ktiE1 LYS 86 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 3ktiE1 LYS 86 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 3ktiE1 LYS 86 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 3ktiE1 VAL 87 H 0.00 0.19 0.19 -0.55 8.24 8.08 3ktiE1 VAL 87 HA 0.03 0.32 1.15 -0.75 4.13 4.87 3ktiE1 VAL 87 HB 0.01 -0.01 0.17 -0.04 2.12 2.25 3ktiE1 VAL 87 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 3ktiE1 VAL 87 HG23 0.01 0.05 -0.14 -0.04 0.95 0.82 3ktiE1 SER 88 H 0.07 0.52 0.35 -0.55 8.46 8.85 3ktiE1 SER 88 HA 0.08 0.12 0.77 -0.75 4.49 4.71 3ktiE1 SER 88 HB2 0.32 0.07 0.15 -0.04 3.95 4.45 3ktiE1 SER 88 HB3 0.17 -0.06 0.14 -0.04 3.93 4.15 3ktiE1 THR 89 H 0.13 0.51 0.47 -0.55 8.28 8.84 3ktiE1 THR 89 HA 0.15 0.27 1.13 -0.75 4.39 5.19 3ktiE1 THR 89 HB 0.09 -0.11 0.10 -0.04 4.32 4.35 3ktiE1 THR 89 HG23 0.07 0.06 -0.14 -0.04 1.22 1.16 3ktiE1 ILE 90 H 0.17 0.56 0.36 -0.55 8.25 8.79 3ktiE1 ILE 90 HA 0.14 0.25 1.02 -0.75 4.18 4.83 3ktiE1 ILE 90 HB -0.13 -0.08 0.05 -0.04 1.89 1.69 3ktiE1 ILE 90 HG12 -0.16 -0.02 -0.17 -0.04 1.49 1.10 3ktiE1 ILE 90 HG13 0.08 0.06 -0.18 -0.04 1.21 1.13 3ktiE1 ILE 90 HG23 -0.16 -0.03 -0.33 -0.04 0.93 0.37 3ktiE1 ILE 90 HD13 0.29 -0.07 -0.51 -0.04 0.88 0.55 3ktiE1 CYS 91 H 0.05 0.69 0.27 -0.55 8.50 8.96 3ktiE1 CYS 91 HA 0.03 0.24 0.84 -0.75 4.58 4.94 3ktiE1 CYS 91 HB2 0.03 0.06 0.04 -0.04 2.97 3.06 3ktiE1 CYS 91 HB3 0.03 -0.04 0.24 -0.04 2.97 3.15 3ktiE1 ILE 92 H 0.01 0.82 0.28 -0.55 8.25 8.81 3ktiE1 ILE 92 HA -0.03 0.02 0.84 -0.75 4.18 4.26 3ktiE1 ILE 92 HB -0.00 0.03 0.01 -0.04 1.89 1.89 3ktiE1 ILE 92 HG12 -0.17 -0.00 -0.18 -0.04 1.49 1.10 3ktiE1 ILE 92 HG13 -0.12 0.01 -0.42 -0.04 1.21 0.64 3ktiE1 ILE 92 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.75 3ktiE1 ILE 92 HD13 -0.27 -0.00 -0.12 -0.04 0.88 0.45 3ktiE1 GLY 93 H -0.00 0.12 0.05 -0.55 8.43 8.04 3ktiE1 GLY 93 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 3ktiE1 GLY 93 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 3ktiE1 MET 94 H 0.03 0.49 0.24 -0.55 8.47 8.67 3ktiE1 MET 94 HA 0.04 0.28 0.73 -0.75 4.52 4.81 3ktiE1 MET 94 HB2 0.05 0.08 -0.15 -0.04 2.15 2.08 3ktiE1 MET 94 HB3 0.04 -0.06 -0.10 -0.04 2.03 1.87 3ktiE1 MET 94 HG2 0.07 -0.05 -0.18 -0.04 2.63 2.43 3ktiE1 MET 94 HG3 0.04 0.01 -0.43 -0.04 2.56 2.14 3ktiE1 MET 94 HE3 0.27 0.00 -0.14 -0.04 2.10 2.19 3ktiE1 ALA 95 H 0.02 0.60 0.14 -0.55 8.40 8.62 3ktiE1 ALA 95 HA 0.03 0.08 0.73 -0.75 4.34 4.43 3ktiE1 ALA 95 HB3 0.03 0.05 -0.08 -0.04 1.41 1.37 3ktiE1 ALA 96 H 0.00 0.58 0.13 -0.55 8.40 8.57 3ktiE1 ALA 96 HA -0.11 0.25 1.11 -0.75 4.34 4.84 3ktiE1 ALA 96 HB3 -0.08 0.00 -0.01 -0.04 1.41 1.28 3ktiE1 SER 97 H -0.26 0.68 0.24 -0.55 8.46 8.58 3ktiE1 SER 97 HA -0.16 0.12 0.37 -0.75 4.49 4.07 3ktiE1 SER 97 HB2 -0.15 0.12 -0.22 -0.04 3.95 3.67 3ktiE1 SER 97 HB3 -0.00 -0.26 0.30 -0.04 3.93 3.93 3ktiE1 MET 98 H 0.02 0.09 0.28 -0.55 8.47 8.31 3ktiE1 MET 98 HA 0.07 0.15 0.47 -0.75 4.52 4.46 3ktiE1 MET 98 HB2 0.02 -0.13 0.06 -0.04 2.15 2.06 3ktiE1 MET 98 HB3 0.03 0.04 0.02 -0.04 2.03 2.09 3ktiE1 MET 98 HG2 -0.03 0.00 0.03 -0.04 2.63 2.60 3ktiE1 MET 98 HG3 -0.05 0.04 -0.14 -0.04 2.56 2.37 3ktiE1 MET 98 HE3 -0.32 0.04 -0.00 -0.04 2.10 1.77 3ktiE1 GLY 99 H 0.03 0.53 -0.29 -0.55 8.43 8.15 3ktiE1 GLY 99 HA2 0.07 0.10 0.42 -0.51 4.01 4.09 3ktiE1 GLY 99 HA3 0.04 0.05 0.17 -0.51 4.01 3.76 3ktiE1 ALA 100 H 0.03 0.14 -0.88 -0.55 8.40 7.14 3ktiE1 ALA 100 HA 0.03 0.10 0.35 -0.75 4.34 4.05 3ktiE1 ALA 100 HB3 -0.01 0.09 -0.03 -0.04 1.41 1.41 3ktiE1 PHE 101 H 0.19 0.32 -0.25 -0.55 8.34 8.04 3ktiE1 PHE 101 HA -0.00 0.09 0.28 -0.75 4.62 4.24 3ktiE1 PHE 101 HB2 -0.02 -0.00 0.06 -0.04 3.15 3.14 3ktiE1 PHE 101 HB3 -0.01 0.03 0.09 -0.04 3.06 3.13 3ktiE1 PHE 101 HD2 -0.05 0.01 -0.15 -0.04 7.28 7.05 3ktiE1 PHE 101 HE2 -0.46 0.09 0.01 -0.04 7.38 6.97 3ktiE1 PHE 101 HZ -0.51 0.02 -0.02 -0.04 7.32 6.77 3ktiE1 LEU 102 H 0.19 0.35 -0.41 -0.55 8.37 7.96 3ktiE1 LEU 102 HA 0.14 0.09 0.36 -0.75 4.35 4.19 3ktiE1 LEU 102 HB2 0.12 0.03 0.07 -0.04 1.64 1.82 3ktiE1 LEU 102 HB3 0.12 0.02 -0.09 -0.04 1.64 1.64 3ktiE1 LEU 102 HG 0.24 0.07 0.03 -0.04 1.64 1.94 3ktiE1 LEU 102 HD13 0.11 -0.05 -0.06 -0.04 0.93 0.89 3ktiE1 LEU 102 HD23 0.26 0.04 -0.07 -0.04 0.89 1.08 3ktiE1 LEU 103 H 0.06 0.33 -0.32 -0.55 8.37 7.88 3ktiE1 LEU 103 HA 0.05 -0.02 0.35 -0.75 4.35 3.97 3ktiE1 LEU 103 HB2 0.04 -0.06 0.07 -0.04 1.64 1.65 3ktiE1 LEU 103 HB3 0.03 0.12 0.18 -0.04 1.64 1.92 3ktiE1 LEU 103 HG 0.01 0.19 -0.35 -0.04 1.64 1.46 3ktiE1 LEU 103 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.81 3ktiE1 LEU 103 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.72 3ktiE1 ALA 104 H -0.02 0.55 -0.15 -0.55 8.40 8.22 3ktiE1 ALA 104 HA -0.03 0.30 0.44 -0.75 4.34 4.30 3ktiE1 ALA 104 HB3 -0.08 -0.04 0.06 -0.04 1.41 1.32 3ktiE1 ALA 105 H -0.05 0.12 -0.90 -0.55 8.40 7.02 3ktiE1 ALA 105 HA -0.03 0.09 0.59 -0.75 4.34 4.24 3ktiE1 ALA 105 HB3 0.07 -0.02 0.07 -0.04 1.41 1.49 3ktiE1 GLY 106 H -0.00 0.36 -0.34 -0.55 8.43 7.91 3ktiE1 GLY 106 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 3ktiE1 GLY 106 HA3 0.02 -0.09 0.30 -0.51 4.01 3.73 3ktiE1 GLU 107 H 0.01 0.59 0.23 -0.55 8.60 8.88 3ktiE1 GLU 107 HA -0.02 0.03 0.37 -0.75 4.29 3.92 3ktiE1 GLU 107 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.07 3ktiE1 GLU 107 HB3 0.01 -0.10 -0.07 -0.04 1.99 1.79 3ktiE1 GLU 107 HG2 -0.00 -0.06 -0.03 -0.04 2.34 2.21 3ktiE1 GLU 107 HG3 -0.01 0.14 -0.15 -0.04 2.34 2.27 3ktiE1 LYS 108 H -0.03 0.09 0.18 -0.55 8.42 8.11 3ktiE1 LYS 108 HA -0.05 0.12 0.43 -0.75 4.32 4.07 3ktiE1 LYS 108 HB2 -0.03 -0.07 0.15 -0.04 1.87 1.88 3ktiE1 LYS 108 HB3 -0.03 0.01 0.05 -0.04 1.79 1.77 3ktiE1 LYS 108 HG2 -0.03 0.05 0.07 -0.04 1.46 1.51 3ktiE1 LYS 108 HG3 -0.03 0.16 0.11 -0.04 1.46 1.66 3ktiE1 LYS 108 HD2 -0.02 0.04 0.04 -0.04 1.69 1.71 3ktiE1 LYS 108 HD3 -0.02 -0.06 0.12 -0.04 1.68 1.68 3ktiE1 LYS 108 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.93 3ktiE1 LYS 108 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 3ktiE1 GLY 109 H -0.08 0.18 0.18 -0.55 8.43 8.17 3ktiE1 GLY 109 HA2 -0.09 -0.00 0.38 -0.51 4.01 3.78 3ktiE1 GLY 109 HA3 -0.06 0.15 0.66 -0.51 4.01 4.25 3ktiE1 LYS 110 H -0.09 0.73 -0.34 -0.55 8.42 8.16 3ktiE1 LYS 110 HA -0.27 0.14 0.82 -0.75 4.32 4.26 3ktiE1 LYS 110 HB2 0.01 0.13 -0.00 -0.04 1.87 1.97 3ktiE1 LYS 110 HB3 0.13 -0.12 0.16 -0.04 1.79 1.92 3ktiE1 LYS 110 HG2 -0.01 0.07 -0.40 -0.04 1.46 1.08 3ktiE1 LYS 110 HG3 0.04 -0.03 -0.14 -0.04 1.46 1.29 3ktiE1 LYS 110 HD2 0.07 0.12 -0.15 -0.04 1.69 1.69 3ktiE1 LYS 110 HD3 0.06 -0.02 -0.12 -0.04 1.68 1.56 3ktiE1 LYS 110 HE2 0.10 0.00 -0.04 -0.04 2.99 3.01 3ktiE1 LYS 110 HE3 0.27 -0.04 0.00 -0.04 2.99 3.18 3ktiE1 ARG 111 H -0.30 0.05 -0.12 -0.55 8.46 7.55 3ktiE1 ARG 111 HA -0.04 0.17 1.08 -0.75 4.34 4.80 3ktiE1 ARG 111 HB2 -0.11 -0.22 0.19 -0.04 1.90 1.72 3ktiE1 ARG 111 HB3 -0.05 0.10 0.10 -0.04 1.80 1.92 3ktiE1 ARG 111 HG2 -0.02 0.03 0.02 -0.04 1.67 1.66 3ktiE1 ARG 111 HG3 -0.06 0.00 -0.33 -0.04 1.67 1.24 3ktiE1 ARG 111 HD2 -0.03 0.09 0.05 -0.04 3.22 3.29 3ktiE1 ARG 111 HD3 -0.04 0.35 -0.16 -0.04 3.22 3.33 3ktiE1 TYR 112 H 0.18 1.09 0.50 -0.55 8.29 9.51 3ktiE1 TYR 112 HA -0.00 0.37 1.22 -0.75 4.56 5.39 3ktiE1 TYR 112 HB2 -0.01 -0.07 0.05 -0.04 3.06 2.98 3ktiE1 TYR 112 HB3 -0.02 -0.10 0.06 -0.04 2.98 2.89 3ktiE1 TYR 112 HD2 0.01 0.09 -0.16 -0.04 7.15 7.05 3ktiE1 TYR 112 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 3ktiE1 ALA 113 H 0.12 0.42 0.39 -0.55 8.40 8.78 3ktiE1 ALA 113 HA 0.03 0.07 0.82 -0.75 4.34 4.52 3ktiE1 ALA 113 HB3 0.02 0.02 -0.07 -0.04 1.41 1.35 3ktiE1 LEU 114 H -0.01 0.47 0.28 -0.55 8.37 8.57 3ktiE1 LEU 114 HA -0.02 0.16 0.64 -0.75 4.35 4.37 3ktiE1 LEU 114 HB2 -0.02 -0.10 0.19 -0.04 1.64 1.67 3ktiE1 LEU 114 HB3 -0.03 0.01 0.11 -0.04 1.64 1.69 3ktiE1 LEU 114 HG -0.07 0.06 -0.01 -0.04 1.64 1.58 3ktiE1 LEU 114 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.81 3ktiE1 LEU 114 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.75 3ktiE1 PRO 115 HA -0.02 0.05 0.43 -0.51 4.44 4.40 3ktiE1 PRO 115 HB2 -0.03 -0.06 0.13 -0.04 2.28 2.29 3ktiE1 PRO 115 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 3ktiE1 PRO 115 HG2 -0.06 0.03 0.20 -0.04 2.03 2.16 3ktiE1 PRO 115 HG3 -0.06 0.23 0.30 -0.04 2.03 2.46 3ktiE1 PRO 115 HD2 -0.03 -0.00 0.21 -0.04 3.68 3.81 3ktiE1 PRO 115 HD3 -0.04 0.25 0.27 -0.04 3.65 4.09 3ktiE1 ASN 116 H -0.01 0.07 -0.17 -0.55 8.53 7.87 3ktiE1 ASN 116 HA -0.00 0.21 0.98 -0.75 4.76 5.19 3ktiE1 ASN 116 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.87 3ktiE1 ASN 116 HB3 -0.01 0.02 0.19 -0.04 2.79 2.95 3ktiE1 ASN 116 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 3ktiE1 ASN 116 HD22 -0.01 0.01 0.05 -0.04 7.74 7.76 3ktiE1 SER 117 H -0.00 0.45 -0.28 -0.55 8.46 8.08 3ktiE1 SER 117 HA 0.01 0.05 0.42 -0.75 4.49 4.21 3ktiE1 SER 117 HB2 0.01 0.06 -0.01 -0.04 3.95 3.96 3ktiE1 SER 117 HB3 0.01 0.00 -0.18 -0.04 3.93 3.73 3ktiE1 GLU 118 H 0.03 0.37 0.13 -0.55 8.60 8.58 3ktiE1 GLU 118 HA 0.04 0.23 0.90 -0.75 4.29 4.71 3ktiE1 GLU 118 HB2 0.04 0.07 -0.03 -0.04 2.09 2.13 3ktiE1 GLU 118 HB3 0.08 -0.10 0.07 -0.04 1.99 2.00 3ktiE1 GLU 118 HG2 0.20 -0.02 -0.05 -0.04 2.34 2.43 3ktiE1 GLU 118 HG3 0.07 0.04 -0.01 -0.04 2.34 2.40 3ktiE1 VAL 119 H 0.04 0.71 0.30 -0.55 8.24 8.73 3ktiE1 VAL 119 HA -0.00 0.23 0.94 -0.75 4.13 4.54 3ktiE1 VAL 119 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 3ktiE1 VAL 119 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 3ktiE1 VAL 119 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.66 3ktiE1 MET 120 H -0.10 0.44 0.31 -0.55 8.47 8.58 3ktiE1 MET 120 HA -0.27 0.43 0.99 -0.75 4.52 4.91 3ktiE1 MET 120 HB2 -0.44 0.00 -0.20 -0.04 2.15 1.47 3ktiE1 MET 120 HB3 -0.37 -0.17 0.07 -0.04 2.03 1.51 3ktiE1 MET 120 HG2 -0.95 0.14 -0.37 -0.04 2.63 1.41 3ktiE1 MET 120 HG3 -2.27 -0.03 -0.17 -0.04 2.56 0.04 3ktiE1 MET 120 HE3 -0.40 -0.01 -0.10 -0.04 2.10 1.55 3ktiE1 ILE 121 H -0.24 0.61 0.31 -0.55 8.25 8.38 3ktiE1 ILE 121 HA -0.15 0.04 0.98 -0.75 4.18 4.30 3ktiE1 ILE 121 HB -0.01 0.04 0.05 -0.04 1.89 1.94 3ktiE1 ILE 121 HG12 -0.18 0.02 0.07 -0.04 1.49 1.36 3ktiE1 ILE 121 HG13 -0.11 0.09 -0.06 -0.04 1.21 1.08 3ktiE1 ILE 121 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 3ktiE1 ILE 121 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.60 3ktiE1 HIS 122 H 0.10 0.26 0.20 -0.55 8.41 8.42 3ktiE1 HIS 122 HA -0.06 0.27 0.38 -0.75 4.63 4.47 3ktiE1 HIS 122 HB2 -0.06 -0.01 -0.01 -0.04 3.26 3.15 3ktiE1 HIS 122 HB3 -0.13 0.01 -0.15 -0.04 3.20 2.89 3ktiE1 HIS 122 HD2 -0.05 -0.05 -0.36 -0.04 6.97 6.46 3ktiE1 HIS 122 HE1 -0.04 -0.04 -0.05 -0.04 7.75 7.58 3ktiE1 GLN 123 H -0.10 0.19 0.08 -0.55 8.47 8.10 3ktiE1 GLN 123 HA -0.03 0.17 0.93 -0.75 4.36 4.67 3ktiE1 GLN 123 HB2 -0.08 0.04 0.08 -0.04 2.15 2.15 3ktiE1 GLN 123 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 3ktiE1 GLN 123 HG2 -0.05 0.29 0.07 -0.04 2.40 2.67 3ktiE1 GLN 123 HG3 -0.12 -0.10 0.05 -0.04 2.39 2.18 3ktiE1 GLN 123 HE21 -0.03 -0.12 0.06 -0.04 6.97 6.84 3ktiE1 GLN 123 HE22 -0.03 0.50 0.22 -0.04 7.69 8.34 3ktiE1 PRO 124 HA -0.10 -0.04 0.48 -0.51 4.44 4.27 3ktiE1 PRO 124 HB2 -0.07 0.04 0.03 -0.04 2.28 2.23 3ktiE1 PRO 124 HB3 -0.07 -0.04 0.11 -0.04 2.02 1.97 3ktiE1 PRO 124 HG2 -0.07 0.00 0.01 -0.04 2.03 1.93 3ktiE1 PRO 124 HG3 -0.08 0.02 0.04 -0.04 2.03 1.98 3ktiE1 PRO 124 HD2 -0.06 0.11 0.22 -0.04 3.68 3.91 3ktiE1 PRO 124 HD3 -0.05 0.20 0.26 -0.04 3.65 4.02 3ktiE1 LEU 125 H -0.09 0.09 0.25 -0.55 8.37 8.08 3ktiE1 LEU 125 HA -0.09 0.21 0.85 -0.75 4.35 4.56 3ktiE1 LEU 125 HB2 -0.05 -0.08 0.11 -0.04 1.64 1.58 3ktiE1 LEU 125 HB3 -0.05 0.01 0.08 -0.04 1.64 1.63 3ktiE1 LEU 125 HG -0.28 0.11 -0.12 -0.04 1.64 1.31 3ktiE1 LEU 125 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 3ktiE1 LEU 125 HD23 -0.12 0.03 -0.00 -0.04 0.89 0.76 3ktiE1 GLY 126 H -0.04 0.31 0.20 -0.55 8.43 8.35 3ktiE1 GLY 126 HA2 -0.03 0.04 0.45 -0.51 4.01 3.97 3ktiE1 GLY 126 HA3 -0.03 0.05 0.36 -0.51 4.01 3.89 3ktiE1 GLY 127 H -0.02 0.24 0.21 -0.55 8.43 8.31 3ktiE1 GLY 127 HA2 -0.02 0.20 0.79 -0.51 4.01 4.47 3ktiE1 GLY 127 HA3 -0.01 0.02 0.28 -0.51 4.01 3.78 3ktiE1 ALA 128 H -0.01 0.30 0.10 -0.55 8.40 8.24 3ktiE1 ALA 128 HA -0.01 0.08 0.63 -0.75 4.34 4.28 3ktiE1 ALA 128 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 3ktiE1 GLN 129 H -0.01 0.28 0.14 -0.55 8.47 8.33 3ktiE1 GLN 129 HA -0.01 0.20 0.85 -0.75 4.36 4.64 3ktiE1 GLN 129 HB2 -0.01 -0.05 -0.11 -0.04 2.15 1.95 3ktiE1 GLN 129 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 3ktiE1 GLN 129 HG2 -0.00 0.01 -0.00 -0.04 2.40 2.36 3ktiE1 GLN 129 HG3 -0.00 -0.03 0.10 -0.04 2.39 2.41 3ktiE1 GLN 129 HE21 -0.00 0.02 0.06 -0.04 6.97 7.01 3ktiE1 GLN 129 HE22 -0.00 -0.03 0.08 -0.04 7.69 7.70 3ktiE1 GLY 130 H -0.00 0.23 0.16 -0.55 8.43 8.27 3ktiE1 GLY 130 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 3ktiE1 GLY 130 HA3 -0.00 0.17 1.01 -0.51 4.01 4.68 3ktiE1 GLN 131 H -0.00 0.13 0.17 -0.55 8.47 8.22 3ktiE1 GLN 131 HA -0.00 0.18 0.53 -0.75 4.36 4.31 3ktiE1 GLN 131 HB2 -0.00 -0.11 0.09 -0.04 2.15 2.09 3ktiE1 GLN 131 HB3 -0.00 0.00 0.16 -0.04 2.02 2.14 3ktiE1 GLN 131 HG2 -0.00 0.08 0.07 -0.04 2.40 2.51 3ktiE1 GLN 131 HG3 -0.00 -0.02 0.12 -0.04 2.39 2.45 3ktiE1 GLN 131 HE21 -0.00 0.05 0.03 -0.04 6.97 7.01 3ktiE1 GLN 131 HE22 -0.00 0.02 0.04 -0.04 7.69 7.71 3ktiE1 ALA 132 H -0.00 0.22 0.18 -0.55 8.40 8.25 3ktiE1 ALA 132 HA -0.00 0.13 0.36 -0.75 4.34 4.07 3ktiE1 ALA 132 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 3ktiE1 THR 133 H -0.00 0.09 -0.19 -0.55 8.28 7.63 3ktiE1 THR 133 HA -0.00 0.12 0.40 -0.75 4.39 4.15 3ktiE1 THR 133 HB -0.00 -0.04 0.03 -0.04 4.32 4.27 3ktiE1 THR 133 HG23 -0.00 0.03 -0.11 -0.04 1.22 1.09 3ktiE1 GLU 134 H -0.00 0.23 -0.33 -0.55 8.60 7.95 3ktiE1 GLU 134 HA -0.01 0.11 0.58 -0.75 4.29 4.22 3ktiE1 GLU 134 HB2 -0.01 0.04 0.10 -0.04 2.09 2.19 3ktiE1 GLU 134 HB3 -0.01 0.10 0.03 -0.04 1.99 2.07 3ktiE1 GLU 134 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 3ktiE1 GLU 134 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.23 3ktiE1 ILE 135 H -0.01 0.52 -0.19 -0.55 8.25 8.02 3ktiE1 ILE 135 HA -0.01 -0.01 0.31 -0.75 4.18 3.71 3ktiE1 ILE 135 HB -0.01 0.15 0.04 -0.04 1.89 2.03 3ktiE1 ILE 135 HG12 -0.01 -0.03 -0.36 -0.04 1.49 1.05 3ktiE1 ILE 135 HG13 -0.01 0.02 -0.39 -0.04 1.21 0.79 3ktiE1 ILE 135 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.74 3ktiE1 ILE 135 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 3ktiE1 GLU 136 H -0.01 0.36 -0.33 -0.55 8.60 8.08 3ktiE1 GLU 136 HA -0.01 0.04 0.41 -0.75 4.29 3.98 3ktiE1 GLU 136 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 3ktiE1 GLU 136 HB3 -0.01 0.10 0.10 -0.04 1.99 2.15 3ktiE1 GLU 136 HG2 -0.01 -0.00 -0.19 -0.04 2.34 2.10 3ktiE1 GLU 136 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.31 3ktiE1 ILE 137 H -0.01 0.32 -0.34 -0.55 8.25 7.67 3ktiE1 ILE 137 HA -0.01 0.05 0.43 -0.75 4.18 3.90 3ktiE1 ILE 137 HB -0.01 0.15 0.22 -0.04 1.89 2.20 3ktiE1 ILE 137 HG12 -0.01 0.44 0.27 -0.04 1.49 2.16 3ktiE1 ILE 137 HG13 -0.01 -0.06 0.07 -0.04 1.21 1.18 3ktiE1 ILE 137 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 3ktiE1 ILE 137 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 3ktiE1 ALA 138 H -0.01 0.45 -0.07 -0.55 8.40 8.23 3ktiE1 ALA 138 HA -0.01 0.01 0.45 -0.75 4.34 4.04 3ktiE1 ALA 138 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 3ktiE1 ALA 139 H -0.01 0.53 -0.24 -0.55 8.40 8.14 3ktiE1 ALA 139 HA -0.02 0.01 0.38 -0.75 4.34 3.95 3ktiE1 ALA 139 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3ktiE1 LYS 140 H -0.01 0.64 -0.05 -0.55 8.42 8.45 3ktiE1 LYS 140 HA -0.01 0.00 0.37 -0.75 4.32 3.93 3ktiE1 LYS 140 HB2 -0.01 0.12 0.17 -0.04 1.87 2.11 3ktiE1 LYS 140 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 3ktiE1 LYS 140 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.42 3ktiE1 LYS 140 HG3 -0.01 0.14 0.12 -0.04 1.46 1.67 3ktiE1 LYS 140 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 3ktiE1 LYS 140 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 3ktiE1 LYS 140 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3ktiE1 LYS 140 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 3ktiE1 ARG 141 H -0.01 0.44 -0.37 -0.55 8.46 7.97 3ktiE1 ARG 141 HA -0.02 0.03 0.45 -0.75 4.34 4.05 3ktiE1 ARG 141 HB2 -0.01 0.04 0.12 -0.04 1.90 2.00 3ktiE1 ARG 141 HB3 -0.02 0.12 0.20 -0.04 1.80 2.07 3ktiE1 ARG 141 HG2 -0.02 -0.03 -0.26 -0.04 1.67 1.31 3ktiE1 ARG 141 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.60 3ktiE1 ARG 141 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 3ktiE1 ARG 141 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 3ktiE1 ILE 142 H -0.02 0.67 0.05 -0.55 8.25 8.40 3ktiE1 ILE 142 HA -0.04 -0.04 0.46 -0.75 4.18 3.81 3ktiE1 ILE 142 HB -0.03 0.03 0.09 -0.04 1.89 1.95 3ktiE1 ILE 142 HG12 -0.05 0.00 -0.05 -0.04 1.49 1.35 3ktiE1 ILE 142 HG13 -0.04 -0.08 -0.02 -0.04 1.21 1.02 3ktiE1 ILE 142 HG23 -0.03 0.05 -0.05 -0.04 0.93 0.86 3ktiE1 ILE 142 HD13 -0.05 -0.01 -0.37 -0.04 0.88 0.42 3ktiE1 LEU 143 H -0.02 0.60 -0.22 -0.55 8.37 8.18 3ktiE1 LEU 143 HA -0.02 0.04 0.48 -0.75 4.35 4.09 3ktiE1 LEU 143 HB2 -0.01 0.11 0.10 -0.04 1.64 1.79 3ktiE1 LEU 143 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 3ktiE1 LEU 143 HG -0.02 0.14 0.03 -0.04 1.64 1.75 3ktiE1 LEU 143 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3ktiE1 LEU 143 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3ktiE1 LEU 144 H -0.02 0.45 -0.20 -0.55 8.37 8.05 3ktiE1 LEU 144 HA -0.01 0.03 0.52 -0.75 4.35 4.13 3ktiE1 LEU 144 HB2 -0.02 0.15 0.24 -0.04 1.64 1.97 3ktiE1 LEU 144 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.54 3ktiE1 LEU 144 HG -0.01 0.17 0.09 -0.04 1.64 1.86 3ktiE1 LEU 144 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 3ktiE1 LEU 144 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 3ktiE1 LEU 145 H -0.03 0.50 -0.09 -0.55 8.37 8.20 3ktiE1 LEU 145 HA -0.05 0.02 0.46 -0.75 4.35 4.03 3ktiE1 LEU 145 HB2 -0.05 0.14 0.20 -0.04 1.64 1.89 3ktiE1 LEU 145 HB3 -0.08 -0.08 0.05 -0.04 1.64 1.49 3ktiE1 LEU 145 HG -0.04 0.28 0.08 -0.04 1.64 1.92 3ktiE1 LEU 145 HD13 -0.05 -0.04 0.01 -0.04 0.93 0.81 3ktiE1 LEU 145 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 3ktiE1 ARG 146 H -0.04 0.53 -0.14 -0.55 8.46 8.26 3ktiE1 ARG 146 HA -0.05 -0.00 0.43 -0.75 4.34 3.96 3ktiE1 ARG 146 HB2 -0.04 0.04 0.18 -0.04 1.90 2.04 3ktiE1 ARG 146 HB3 -0.03 0.12 0.14 -0.04 1.80 1.99 3ktiE1 ARG 146 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.56 3ktiE1 ARG 146 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.67 3ktiE1 ARG 146 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.07 3ktiE1 ARG 146 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 3ktiE1 ASP 147 H -0.02 0.40 -0.28 -0.55 8.40 7.95 3ktiE1 ASP 147 HA -0.00 0.02 0.46 -0.75 4.63 4.35 3ktiE1 ASP 147 HB2 -0.01 0.14 0.21 -0.04 2.71 3.01 3ktiE1 ASP 147 HB3 -0.00 -0.04 -0.00 -0.04 2.70 2.61 3ktiE1 LYS 148 H -0.02 0.58 -0.06 -0.55 8.42 8.36 3ktiE1 LYS 148 HA 0.00 0.01 0.42 -0.75 4.32 4.00 3ktiE1 LYS 148 HB2 -0.02 0.01 0.13 -0.04 1.87 1.96 3ktiE1 LYS 148 HB3 -0.05 0.09 0.22 -0.04 1.79 2.00 3ktiE1 LYS 148 HG2 -0.05 -0.00 -0.21 -0.04 1.46 1.16 3ktiE1 LYS 148 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 3ktiE1 LYS 148 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 3ktiE1 LYS 148 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 3ktiE1 LYS 148 HE2 -0.05 0.02 0.03 -0.04 2.99 2.94 3ktiE1 LYS 148 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.82 3ktiE1 LEU 149 H -0.06 0.64 -0.11 -0.55 8.37 8.29 3ktiE1 LEU 149 HA -0.07 0.04 0.49 -0.75 4.35 4.06 3ktiE1 LEU 149 HB2 -0.09 0.08 0.15 -0.04 1.64 1.75 3ktiE1 LEU 149 HB3 -0.17 -0.04 0.01 -0.04 1.64 1.41 3ktiE1 LEU 149 HG -0.21 0.18 0.07 -0.04 1.64 1.64 3ktiE1 LEU 149 HD13 -0.20 -0.04 -0.04 -0.04 0.93 0.61 3ktiE1 LEU 149 HD23 -0.85 -0.02 -0.01 -0.04 0.89 -0.03 3ktiE1 ASN 150 H 0.01 0.66 -0.07 -0.55 8.53 8.59 3ktiE1 ASN 150 HA 0.08 0.02 0.41 -0.75 4.76 4.52 3ktiE1 ASN 150 HB2 0.02 0.10 0.16 -0.04 2.88 3.11 3ktiE1 ASN 150 HB3 0.04 -0.08 -0.04 -0.04 2.79 2.66 3ktiE1 ASN 150 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 3ktiE1 ASN 150 HD22 0.01 -0.06 -0.08 -0.04 7.74 7.57 3ktiE1 LYS 151 H 0.04 0.55 -0.20 -0.55 8.42 8.25 3ktiE1 LYS 151 HA 0.03 -0.02 0.46 -0.75 4.32 4.04 3ktiE1 LYS 151 HB2 0.03 0.13 0.13 -0.04 1.87 2.11 3ktiE1 LYS 151 HB3 0.03 -0.03 0.02 -0.04 1.79 1.76 3ktiE1 LYS 151 HG2 0.02 -0.10 0.04 -0.04 1.46 1.38 3ktiE1 LYS 151 HG3 0.02 0.31 0.11 -0.04 1.46 1.86 3ktiE1 LYS 151 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 3ktiE1 LYS 151 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3ktiE1 LYS 151 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.86 3ktiE1 LYS 151 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 3ktiE1 VAL 152 H 0.09 0.36 -0.24 -0.55 8.24 7.90 3ktiE1 VAL 152 HA 0.04 0.06 0.47 -0.75 4.13 3.94 3ktiE1 VAL 152 HB 0.28 0.08 0.17 -0.04 2.12 2.61 3ktiE1 VAL 152 HG13 -0.21 0.00 -0.11 -0.04 0.97 0.62 3ktiE1 VAL 152 HG23 0.07 0.04 0.06 -0.04 0.95 1.08 3ktiE1 LEU 153 H 0.13 0.51 -0.06 -0.55 8.37 8.41 3ktiE1 LEU 153 HA -0.05 0.07 0.34 -0.75 4.35 3.96 3ktiE1 LEU 153 HB2 0.10 0.04 0.14 -0.04 1.64 1.88 3ktiE1 LEU 153 HB3 0.09 -0.02 -0.07 -0.04 1.64 1.59 3ktiE1 LEU 153 HG 0.32 0.07 0.01 -0.04 1.64 2.00 3ktiE1 LEU 153 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 3ktiE1 LEU 153 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3ktiE1 ALA 154 H 0.03 0.53 -0.29 -0.55 8.40 8.13 3ktiE1 ALA 154 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 3ktiE1 ALA 154 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3ktiE1 GLU 155 H 0.01 0.38 -0.24 -0.55 8.60 8.21 3ktiE1 GLU 155 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 3ktiE1 GLU 155 HB2 0.01 0.14 0.21 -0.04 2.09 2.41 3ktiE1 GLU 155 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 3ktiE1 GLU 155 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 3ktiE1 GLU 155 HG3 0.02 0.32 0.15 -0.04 2.34 2.79 3ktiE1 ARG 156 H -0.03 0.59 -0.00 -0.55 8.46 8.47 3ktiE1 ARG 156 HA -0.03 0.01 0.42 -0.75 4.34 3.98 3ktiE1 ARG 156 HB2 -0.07 -0.08 0.09 -0.04 1.90 1.80 3ktiE1 ARG 156 HB3 -0.06 0.25 0.08 -0.04 1.80 2.03 3ktiE1 ARG 156 HG2 -0.09 0.23 -0.04 -0.04 1.67 1.73 3ktiE1 ARG 156 HG3 -0.19 -0.08 -0.19 -0.04 1.67 1.16 3ktiE1 ARG 156 HD2 -0.01 -0.11 -0.06 -0.04 3.22 3.00 3ktiE1 ARG 156 HD3 0.03 -0.11 -0.02 -0.04 3.22 3.08 3ktiE1 THR 157 H -0.04 0.47 -0.11 -0.55 8.28 8.06 3ktiE1 THR 157 HA -0.05 0.46 0.81 -0.75 4.39 4.86 3ktiE1 THR 157 HB -0.15 0.23 0.07 -0.04 4.32 4.43 3ktiE1 THR 157 HG23 0.06 -0.01 -0.27 -0.04 1.22 0.96 3ktiE1 GLY 158 H -0.05 0.44 -0.12 -0.55 8.43 8.15 3ktiE1 GLY 158 HA2 -0.05 -0.01 0.33 -0.51 4.01 3.77 3ktiE1 GLY 158 HA3 -0.06 0.08 0.62 -0.51 4.01 4.14 3ktiE1 GLN 159 H -0.12 0.08 -0.16 -0.55 8.47 7.72 3ktiE1 GLN 159 HA -0.13 0.12 0.58 -0.75 4.36 4.18 3ktiE1 GLN 159 HB2 -0.14 -0.07 -0.01 -0.04 2.15 1.89 3ktiE1 GLN 159 HB3 -0.16 -0.09 0.00 -0.04 2.02 1.72 3ktiE1 GLN 159 HG2 -0.42 0.19 -0.09 -0.04 2.40 2.03 3ktiE1 GLN 159 HG3 -0.95 -0.08 -0.05 -0.04 2.39 1.27 3ktiE1 GLN 159 HE21 -0.30 -0.11 0.00 -0.04 6.97 6.52 3ktiE1 GLN 159 HE22 -0.49 0.57 0.07 -0.04 7.69 7.80 3ktiE1 PRO 160 HA -0.02 0.14 0.50 -0.51 4.44 4.55 3ktiE1 PRO 160 HB2 -0.01 -0.15 0.06 -0.04 2.28 2.15 3ktiE1 PRO 160 HB3 -0.02 0.12 0.13 -0.04 2.02 2.22 3ktiE1 PRO 160 HG2 -0.02 -0.17 0.08 -0.04 2.03 1.89 3ktiE1 PRO 160 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 3ktiE1 PRO 160 HD2 -0.07 0.10 0.24 -0.04 3.68 3.91 3ktiE1 PRO 160 HD3 -0.05 0.24 0.20 -0.04 3.65 4.01 3ktiE1 LEU 161 H -0.00 0.19 0.18 -0.55 8.37 8.19 3ktiE1 LEU 161 HA 0.01 0.16 0.38 -0.75 4.35 4.15 3ktiE1 LEU 161 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 3ktiE1 LEU 161 HB3 0.01 -0.05 0.11 -0.04 1.64 1.67 3ktiE1 LEU 161 HG 0.01 -0.05 -0.20 -0.04 1.64 1.36 3ktiE1 LEU 161 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 3ktiE1 LEU 161 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3ktiE1 GLU 162 H 0.01 0.12 -0.18 -0.55 8.60 7.99 3ktiE1 GLU 162 HA 0.01 0.08 0.39 -0.75 4.29 4.02 3ktiE1 GLU 162 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 3ktiE1 GLU 162 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 3ktiE1 GLU 162 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 3ktiE1 GLU 162 HG3 0.01 0.05 -0.05 -0.04 2.34 2.30 3ktiE1 VAL 163 H 0.01 0.35 -0.48 -0.55 8.24 7.57 3ktiE1 VAL 163 HA 0.04 0.07 0.54 -0.75 4.13 4.04 3ktiE1 VAL 163 HB -0.01 0.22 0.07 -0.04 2.12 2.37 3ktiE1 VAL 163 HG13 0.07 0.01 -0.13 -0.04 0.97 0.88 3ktiE1 VAL 163 HG23 0.00 -0.02 -0.00 -0.04 0.95 0.89 3ktiE1 ILE 164 H 0.04 0.38 -0.11 -0.55 8.25 8.01 3ktiE1 ILE 164 HA 0.15 0.06 0.30 -0.75 4.18 3.94 3ktiE1 ILE 164 HB 0.04 0.09 0.12 -0.04 1.89 2.10 3ktiE1 ILE 164 HG12 0.02 0.10 -0.12 -0.04 1.49 1.45 3ktiE1 ILE 164 HG13 0.04 0.03 -0.12 -0.04 1.21 1.12 3ktiE1 ILE 164 HG23 0.08 0.00 -0.12 -0.04 0.93 0.85 3ktiE1 ILE 164 HD13 0.14 0.00 -0.15 -0.04 0.88 0.83 3ktiE1 GLU 165 H 0.04 0.53 -0.19 -0.55 8.60 8.43 3ktiE1 GLU 165 HA 0.03 0.04 0.32 -0.75 4.29 3.91 3ktiE1 GLU 165 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 3ktiE1 GLU 165 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.90 3ktiE1 GLU 165 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 3ktiE1 GLU 165 HG3 0.02 0.48 0.04 -0.04 2.34 2.84 3ktiE1 ARG 166 H 0.03 0.38 -0.27 -0.55 8.46 8.05 3ktiE1 ARG 166 HA 0.02 0.02 0.47 -0.75 4.34 4.09 3ktiE1 ARG 166 HB2 0.04 0.10 0.17 -0.04 1.90 2.16 3ktiE1 ARG 166 HB3 0.03 -0.04 0.01 -0.04 1.80 1.75 3ktiE1 ARG 166 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 3ktiE1 ARG 166 HG3 0.02 0.18 0.11 -0.04 1.67 1.94 3ktiE1 ARG 166 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 3ktiE1 ARG 166 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 3ktiE1 ASP 167 H 0.06 0.64 -0.18 -0.55 8.40 8.37 3ktiE1 ASP 167 HA 0.02 0.03 0.46 -0.75 4.63 4.38 3ktiE1 ASP 167 HB2 0.13 0.07 0.06 -0.04 2.71 2.92 3ktiE1 ASP 167 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.59 3ktiE1 THR 168 H 0.03 0.41 -0.38 -0.55 8.28 7.79 3ktiE1 THR 168 HA 0.01 0.22 0.69 -0.75 4.39 4.55 3ktiE1 THR 168 HB 0.04 -0.15 -0.27 -0.04 4.32 3.90 3ktiE1 THR 168 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.06 3ktiE1 ASP 169 H 0.01 0.32 -0.38 -0.55 8.40 7.80 3ktiE1 ASP 169 HA -0.00 -0.03 0.32 -0.75 4.63 4.17 3ktiE1 ASP 169 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 3ktiE1 ASP 169 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 3ktiE1 ARG 170 H 0.01 0.28 -0.30 -0.55 8.46 7.90 3ktiE1 ARG 170 HA 0.01 0.10 0.78 -0.75 4.34 4.47 3ktiE1 ARG 170 HB2 0.02 0.08 -0.08 -0.04 1.90 1.88 3ktiE1 ARG 170 HB3 0.02 -0.07 0.10 -0.04 1.80 1.81 3ktiE1 ARG 170 HG2 0.01 0.13 -0.68 -0.04 1.67 1.08 3ktiE1 ARG 170 HG3 0.01 0.01 -0.17 -0.04 1.67 1.48 3ktiE1 ARG 170 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3ktiE1 ARG 170 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.16 3ktiE1 ASP 171 H 0.05 0.05 0.12 -0.55 8.40 8.07 3ktiE1 ASP 171 HA -0.05 0.05 0.41 -0.75 4.63 4.28 3ktiE1 ASP 171 HB2 0.12 -0.02 0.16 -0.04 2.71 2.92 3ktiE1 ASP 171 HB3 -0.09 -0.02 -0.03 -0.04 2.70 2.53 3ktiE1 ASN 172 H -0.21 0.52 0.36 -0.55 8.53 8.65 3ktiE1 ASN 172 HA -0.03 0.09 0.94 -0.75 4.76 5.01 3ktiE1 ASN 172 HB2 -0.07 0.29 0.17 -0.04 2.88 3.22 3ktiE1 ASN 172 HB3 -0.14 -0.06 0.32 -0.04 2.79 2.87 3ktiE1 ASN 172 HD21 -0.20 -0.09 -0.02 -0.04 7.03 6.69 3ktiE1 ASN 172 HD22 -0.13 0.23 0.09 -0.04 7.74 7.89 3ktiE1 PHE 173 H 0.18 0.18 0.09 -0.55 8.34 8.23 3ktiE1 PHE 173 HA -0.06 0.15 0.83 -0.75 4.62 4.79 3ktiE1 PHE 173 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.19 3ktiE1 PHE 173 HB3 -0.03 0.02 -0.03 -0.04 3.06 2.97 3ktiE1 PHE 173 HD2 -0.03 0.06 -0.08 -0.04 7.28 7.19 3ktiE1 PHE 173 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.24 3ktiE1 PHE 173 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 3ktiE1 LYS 174 H 0.05 0.86 0.47 -0.55 8.42 9.25 3ktiE1 LYS 174 HA 0.02 0.13 0.98 -0.75 4.32 4.69 3ktiE1 LYS 174 HB2 -0.05 0.02 0.02 -0.04 1.87 1.82 3ktiE1 LYS 174 HB3 -0.03 -0.09 -0.04 -0.04 1.79 1.59 3ktiE1 LYS 174 HG2 -0.09 0.00 -0.12 -0.04 1.46 1.21 3ktiE1 LYS 174 HG3 -0.13 0.04 -0.52 -0.04 1.46 0.81 3ktiE1 LYS 174 HD2 -0.25 -0.01 -0.16 -0.04 1.69 1.22 3ktiE1 LYS 174 HD3 -0.16 -0.01 -0.29 -0.04 1.68 1.17 3ktiE1 LYS 174 HE2 -0.50 0.04 -0.12 -0.04 2.99 2.36 3ktiE1 LYS 174 HE3 -1.51 0.03 -0.10 -0.04 2.99 1.37 3ktiE1 SER 175 H 0.02 0.07 0.19 -0.55 8.46 8.18 3ktiE1 SER 175 HA 0.02 0.30 0.64 -0.75 4.49 4.69 3ktiE1 SER 175 HB2 0.01 0.07 0.22 -0.04 3.95 4.21 3ktiE1 SER 175 HB3 0.01 0.09 0.15 -0.04 3.93 4.14 3ktiE1 ALA 176 H 0.01 0.37 0.18 -0.55 8.40 8.41 3ktiE1 ALA 176 HA 0.01 0.07 0.28 -0.75 4.34 3.95 3ktiE1 ALA 176 HB3 0.01 0.06 0.01 -0.04 1.41 1.45 3ktiE1 GLU 177 H 0.01 0.10 -0.14 -0.55 8.60 8.02 3ktiE1 GLU 177 HA 0.01 0.14 0.37 -0.75 4.29 4.06 3ktiE1 GLU 177 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 3ktiE1 GLU 177 HB3 0.01 0.06 -0.00 -0.04 1.99 2.02 3ktiE1 GLU 177 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 3ktiE1 GLU 177 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 3ktiE1 GLU 178 H 0.02 0.01 -0.25 -0.55 8.60 7.83 3ktiE1 GLU 178 HA 0.04 0.12 0.48 -0.75 4.29 4.17 3ktiE1 GLU 178 HB2 0.01 -0.07 0.15 -0.04 2.09 2.14 3ktiE1 GLU 178 HB3 0.00 0.10 0.03 -0.04 1.99 2.08 3ktiE1 GLU 178 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 3ktiE1 GLU 178 HG3 0.01 -0.10 0.07 -0.04 2.34 2.28 3ktiE1 ALA 179 H 0.02 0.59 -0.26 -0.55 8.40 8.21 3ktiE1 ALA 179 HA 0.06 0.04 0.33 -0.75 4.34 4.00 3ktiE1 ALA 179 HB3 0.02 0.03 -0.07 -0.04 1.41 1.35 3ktiE1 LEU 180 H 0.03 0.36 -0.39 -0.55 8.37 7.82 3ktiE1 LEU 180 HA 0.01 0.17 0.37 -0.75 4.35 4.15 3ktiE1 LEU 180 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.52 3ktiE1 LEU 180 HB3 0.02 0.06 0.10 -0.04 1.64 1.77 3ktiE1 LEU 180 HG 0.00 0.03 -0.26 -0.04 1.64 1.37 3ktiE1 LEU 180 HD13 -0.01 0.07 -0.29 -0.04 0.93 0.66 3ktiE1 LEU 180 HD23 0.00 -0.04 -0.06 -0.04 0.89 0.75 3ktiE1 GLU 181 H 0.04 0.38 -0.13 -0.55 8.60 8.34 3ktiE1 GLU 181 HA 0.02 0.04 0.41 -0.75 4.29 4.00 3ktiE1 GLU 181 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 3ktiE1 GLU 181 HB3 0.06 0.04 0.21 -0.04 1.99 2.26 3ktiE1 GLU 181 HG2 0.05 -0.09 -0.02 -0.04 2.34 2.24 3ktiE1 GLU 181 HG3 0.06 0.06 -0.25 -0.04 2.34 2.17 3ktiE1 TYR 182 H 0.16 0.45 -0.26 -0.55 8.29 8.09 3ktiE1 TYR 182 HA -0.01 0.02 0.38 -0.75 4.56 4.20 3ktiE1 TYR 182 HB2 -0.00 0.08 0.06 -0.04 3.06 3.15 3ktiE1 TYR 182 HB3 -0.01 -0.06 -0.02 -0.04 2.98 2.86 3ktiE1 TYR 182 HD2 -0.00 -0.00 -0.11 -0.04 7.15 7.00 3ktiE1 TYR 182 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.69 3ktiE1 GLY 183 H 0.06 0.24 -0.41 -0.55 8.43 7.78 3ktiE1 GLY 183 HA2 -0.02 0.09 0.32 -0.51 4.01 3.89 3ktiE1 GLY 183 HA3 -0.06 0.30 0.88 -0.51 4.01 4.62 3ktiE1 LEU 184 H 0.10 0.32 0.07 -0.55 8.37 8.31 3ktiE1 LEU 184 HA 0.03 0.14 0.50 -0.75 4.35 4.27 3ktiE1 LEU 184 HB2 0.06 -0.05 0.02 -0.04 1.64 1.62 3ktiE1 LEU 184 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.50 3ktiE1 LEU 184 HG 0.29 0.05 -0.18 -0.04 1.64 1.76 3ktiE1 LEU 184 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.74 3ktiE1 LEU 184 HD23 0.08 0.01 -0.11 -0.04 0.89 0.82 3ktiE1 ILE 185 H 0.01 0.25 -0.11 -0.55 8.25 7.85 3ktiE1 ILE 185 HA -0.04 0.24 0.74 -0.75 4.18 4.36 3ktiE1 ILE 185 HB -0.03 0.05 -0.18 -0.04 1.89 1.69 3ktiE1 ILE 185 HG12 0.01 -0.10 -0.55 -0.04 1.49 0.81 3ktiE1 ILE 185 HG13 -0.01 0.03 -0.44 -0.04 1.21 0.76 3ktiE1 ILE 185 HG23 0.01 -0.02 -0.43 -0.04 0.93 0.45 3ktiE1 ILE 185 HD13 0.01 0.04 -0.24 -0.04 0.88 0.66 3ktiE1 ASP 186 H -0.14 0.59 0.28 -0.55 8.40 8.58 3ktiE1 ASP 186 HA -0.07 0.22 0.86 -0.75 4.63 4.90 3ktiE1 ASP 186 HB2 -0.25 0.04 0.01 -0.04 2.71 2.46 3ktiE1 ASP 186 HB3 -0.12 0.02 0.09 -0.04 2.70 2.64 3ktiE1 LYS 187 H -0.14 0.43 0.25 -0.55 8.42 8.41 3ktiE1 LYS 187 HA -0.01 0.09 0.58 -0.75 4.32 4.23 3ktiE1 LYS 187 HB2 -0.04 0.14 -0.25 -0.04 1.87 1.68 3ktiE1 LYS 187 HB3 -0.03 -0.03 -0.12 -0.04 1.79 1.57 3ktiE1 LYS 187 HG2 0.11 0.05 -0.26 -0.04 1.46 1.32 3ktiE1 LYS 187 HG3 0.04 -0.04 0.11 -0.04 1.46 1.52 3ktiE1 LYS 187 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 3ktiE1 LYS 187 HD3 0.17 -0.02 -0.09 -0.04 1.68 1.70 3ktiE1 LYS 187 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 3ktiE1 LYS 187 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.97 3ktiE1 ILE 188 H 0.03 0.19 0.13 -0.55 8.25 8.05 3ktiE1 ILE 188 HA 0.05 0.21 0.97 -0.75 4.18 4.66 3ktiE1 ILE 188 HB 0.00 -0.05 0.08 -0.04 1.89 1.88 3ktiE1 ILE 188 HG12 0.01 0.04 -0.19 -0.04 1.49 1.32 3ktiE1 ILE 188 HG13 0.01 -0.04 -0.19 -0.04 1.21 0.94 3ktiE1 ILE 188 HG23 -0.01 0.08 -0.15 -0.04 0.93 0.81 3ktiE1 ILE 188 HD13 0.00 0.00 -0.25 -0.04 0.88 0.59 3ktiE1 LEU 189 H 0.04 0.40 0.24 -0.55 8.37 8.50 3ktiE1 LEU 189 HA 0.02 0.10 0.59 -0.75 4.35 4.30 3ktiE1 LEU 189 HB2 -0.04 -0.05 -0.02 -0.04 1.64 1.49 3ktiE1 LEU 189 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 3ktiE1 LEU 189 HG 0.06 -0.03 -0.07 -0.04 1.64 1.57 3ktiE1 LEU 189 HD13 -0.18 -0.00 -0.12 -0.04 0.93 0.58 3ktiE1 LEU 189 HD23 -0.12 0.03 -0.14 -0.04 0.89 0.62 3ktiE1 THR 190 H -0.05 0.10 0.11 -0.55 8.28 7.89 3ktiE1 THR 190 HA -0.12 0.18 0.96 -0.75 4.39 4.65 3ktiE1 THR 190 HB -0.66 -0.02 -0.03 -0.04 4.32 3.57 3ktiE1 THR 190 HG23 -0.15 0.02 -0.20 -0.04 1.22 0.85 3ktiE1 HIS 191 H -0.01 0.19 0.09 -0.55 8.41 8.14 3ktiE1 HIS 191 HA -0.01 0.20 0.52 -0.75 4.63 4.59 3ktiE1 HIS 191 HB2 -0.01 0.03 0.05 -0.04 3.26 3.30 3ktiE1 HIS 191 HB3 -0.01 0.11 -0.10 -0.04 3.20 3.16 3ktiE1 HIS 191 HD2 -0.00 0.03 -0.06 -0.04 6.97 6.89 3ktiE1 HIS 191 HE1 0.00 0.04 0.01 -0.04 7.75 7.75