============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 37 1.000 -71.167 24.412 27.415 -99.200 -91.000 TRP 41 1.040 -70.860 32.330 36.141 -99.200 -91.000 TRP6 41 1.020 -70.458 33.588 38.096 -99.200 -91.000 TYR 59 0.840 -73.412 21.845 19.155 -99.200 -91.000 TYR 70 0.840 -66.762 28.666 24.004 -99.200 -91.000 PHE 73 1.000 -63.196 29.973 29.996 -99.200 -91.000 HIS 75 0.900 -61.142 38.572 22.899 -99.200 -91.000 HIS 94 0.900 -71.879 20.873 6.707 -99.200 -91.000 PHE 98 1.000 -68.355 27.682 8.305 -99.200 -91.000 TRP 100 1.040 -68.454 25.850 18.001 -99.200 -91.000 TRP6 100 1.020 -68.725 26.479 20.251 -99.200 -91.000 PHE 107 1.000 -63.647 13.287 17.748 -99.200 -91.000 TYR 108 0.840 -70.482 14.558 13.200 -99.200 -91.000 TRP 129 1.040 -62.133 12.948 13.570 -99.200 -91.000 TRP6 129 1.020 -60.773 11.261 12.640 -99.200 -91.000 TYR 138 0.840 -64.791 25.238 8.846 -99.200 -91.000 HIS 141 0.900 -68.618 31.327 5.262 -99.200 -91.000 TYR 142 0.840 -64.063 31.076 7.290 -99.200 -91.000 TYR 154 0.840 -78.024 41.816 13.526 -99.200 -91.000 PHE 182 1.000 -76.894 61.788 12.136 -99.200 -91.000 HIS 191 0.900 -82.736 52.082 21.805 -99.200 -91.000 HIS 193 0.900 -80.785 47.244 31.488 -99.200 -91.000 PHE 196 1.000 -75.529 45.160 27.403 -99.200 -91.000 TRP 210 1.040 -73.818 37.546 21.058 -99.200 -91.000 TRP6 210 1.020 -75.252 38.793 19.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kloA1 ASP 3 HA -0.01 -0.09 0.20 -0.75 4.63 3.97 3kloA1 ASP 3 HB2 -0.01 0.04 0.02 -0.04 2.71 2.71 3kloA1 ASP 3 HB3 -0.01 -0.04 -0.05 -0.04 2.70 2.55 3kloA1 GLU 4 H -0.01 0.06 0.09 -0.55 8.60 8.19 3kloA1 GLU 4 HA -0.01 0.16 0.37 -0.75 4.29 4.05 3kloA1 GLU 4 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.04 3kloA1 GLU 4 HB3 -0.01 0.05 0.02 -0.04 1.99 2.02 3kloA1 GLU 4 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 3kloA1 GLU 4 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 3kloA1 ASN 5 H -0.01 -0.05 -0.15 -0.55 8.53 7.77 3kloA1 ASN 5 HA -0.01 0.06 0.43 -0.75 4.76 4.48 3kloA1 ASN 5 HB2 -0.01 -0.06 0.06 -0.04 2.88 2.83 3kloA1 ASN 5 HB3 -0.01 -0.04 -0.00 -0.04 2.79 2.69 3kloA1 ASN 5 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 3kloA1 ASN 5 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 3kloA1 LYS 6 H -0.01 0.08 -0.50 -0.55 8.42 7.43 3kloA1 LYS 6 HA -0.01 0.12 0.13 -0.75 4.32 3.81 3kloA1 LYS 6 HB2 -0.01 0.16 -0.12 -0.04 1.87 1.86 3kloA1 LYS 6 HB3 -0.02 -0.12 -0.22 -0.04 1.79 1.39 3kloA1 LYS 6 HG2 -0.02 -0.03 -0.30 -0.04 1.46 1.07 3kloA1 LYS 6 HG3 -0.01 -0.15 -0.17 -0.04 1.46 1.08 3kloA1 LYS 6 HD2 -0.02 0.09 -0.11 -0.04 1.69 1.61 3kloA1 LYS 6 HD3 -0.02 0.11 -0.23 -0.04 1.68 1.50 3kloA1 LYS 6 HE2 -0.01 -0.10 -0.06 -0.04 2.99 2.77 3kloA1 LYS 6 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 3kloA1 LEU 7 H -0.02 0.45 0.38 -0.55 8.37 8.64 3kloA1 LEU 7 HA -0.01 0.15 0.64 -0.75 4.35 4.38 3kloA1 LEU 7 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 3kloA1 LEU 7 HB3 -0.02 -0.14 0.09 -0.04 1.64 1.53 3kloA1 LEU 7 HG -0.01 -0.01 -0.23 -0.04 1.64 1.35 3kloA1 LEU 7 HD13 -0.00 0.03 0.04 -0.04 0.93 0.95 3kloA1 LEU 7 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3kloA1 ASN 8 H -0.01 0.22 0.21 -0.55 8.53 8.40 3kloA1 ASN 8 HA -0.01 0.15 0.64 -0.75 4.76 4.79 3kloA1 ASN 8 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 3kloA1 ASN 8 HB3 -0.00 0.10 0.32 -0.04 2.79 3.17 3kloA1 ASN 8 HD21 -0.00 -0.07 -0.16 -0.04 7.03 6.76 3kloA1 ASN 8 HD22 -0.01 0.05 -0.10 -0.04 7.74 7.65 3kloA1 VAL 9 H -0.01 0.68 0.37 -0.55 8.24 8.72 3kloA1 VAL 9 HA 0.00 0.21 1.04 -0.75 4.13 4.64 3kloA1 VAL 9 HB -0.02 -0.01 -0.14 -0.04 2.12 1.91 3kloA1 VAL 9 HG13 -0.03 -0.04 -0.34 -0.04 0.97 0.52 3kloA1 VAL 9 HG23 -0.02 0.01 -0.35 -0.04 0.95 0.56 3kloA1 ARG 10 H 0.01 0.81 0.41 -0.55 8.46 9.14 3kloA1 ARG 10 HA -0.02 0.23 1.15 -0.75 4.34 4.94 3kloA1 ARG 10 HB2 0.03 0.03 -0.10 -0.04 1.90 1.83 3kloA1 ARG 10 HB3 0.04 0.00 0.15 -0.04 1.80 1.95 3kloA1 ARG 10 HG2 0.01 -0.01 -0.12 -0.04 1.67 1.51 3kloA1 ARG 10 HG3 -0.06 -0.03 -0.27 -0.04 1.67 1.26 3kloA1 ARG 10 HD2 -0.04 0.00 -0.26 -0.04 3.22 2.88 3kloA1 ARG 10 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.15 3kloA1 MET 11 H -0.06 0.67 0.35 -0.55 8.47 8.88 3kloA1 MET 11 HA -0.08 0.17 0.94 -0.75 4.52 4.79 3kloA1 MET 11 HB2 -0.06 -0.00 -0.07 -0.04 2.15 1.97 3kloA1 MET 11 HB3 -0.07 -0.01 0.06 -0.04 2.03 1.97 3kloA1 MET 11 HG2 -0.09 -0.10 -0.47 -0.04 2.63 1.94 3kloA1 MET 11 HG3 -0.08 0.15 -0.13 -0.04 2.56 2.46 3kloA1 MET 11 HE3 -0.05 -0.01 -0.13 -0.04 2.10 1.87 3kloA1 LEU 12 H -0.17 0.70 0.34 -0.55 8.37 8.69 3kloA1 LEU 12 HA -0.37 0.48 0.84 -0.75 4.35 4.54 3kloA1 LEU 12 HB2 -0.40 -0.01 0.25 -0.04 1.64 1.43 3kloA1 LEU 12 HB3 -1.61 -0.11 0.10 -0.04 1.64 -0.02 3kloA1 LEU 12 HG -0.60 -0.04 -0.05 -0.04 1.64 0.91 3kloA1 LEU 12 HD13 -0.22 0.08 -0.24 -0.04 0.93 0.51 3kloA1 LEU 12 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.88 3kloA1 SER 13 H -0.19 0.47 0.06 -0.55 8.46 8.25 3kloA1 SER 13 HA -0.03 0.03 0.48 -0.75 4.49 4.22 3kloA1 SER 13 HB2 -0.06 0.07 -0.41 -0.04 3.95 3.51 3kloA1 SER 13 HB3 -0.05 0.10 -0.18 -0.04 3.93 3.76 3kloA1 ASP 14 H 0.01 0.09 0.10 -0.55 8.40 8.06 3kloA1 ASP 14 HA 0.01 0.05 0.60 -0.75 4.63 4.53 3kloA1 ASP 14 HB2 0.01 -0.09 -0.08 -0.04 2.71 2.50 3kloA1 ASP 14 HB3 0.01 0.16 -0.02 -0.04 2.70 2.80 3kloA1 VAL 15 H -0.01 0.16 0.16 -0.55 8.24 8.00 3kloA1 VAL 15 HA -0.02 0.17 0.93 -0.75 4.13 4.45 3kloA1 VAL 15 HB -0.02 0.02 0.09 -0.04 2.12 2.17 3kloA1 VAL 15 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.91 3kloA1 VAL 15 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 3kloA1 CYS 16 H -0.01 0.23 0.12 -0.55 8.50 8.30 3kloA1 CYS 16 HA -0.00 0.16 0.36 -0.75 4.58 4.34 3kloA1 CYS 16 HB2 -0.00 -0.04 0.12 -0.04 2.97 3.01 3kloA1 CYS 16 HB3 0.00 0.31 0.03 -0.04 2.97 3.27 3kloA1 MET 17 H -0.00 0.23 0.12 -0.55 8.47 8.27 3kloA1 MET 17 HA -0.01 0.11 0.39 -0.75 4.52 4.26 3kloA1 MET 17 HB2 -0.00 -0.07 0.15 -0.04 2.15 2.19 3kloA1 MET 17 HB3 -0.01 0.07 -0.03 -0.04 2.03 2.03 3kloA1 MET 17 HG2 -0.00 -0.01 0.10 -0.04 2.63 2.68 3kloA1 MET 17 HG3 -0.00 0.05 0.05 -0.04 2.56 2.62 3kloA1 MET 17 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 3kloA1 GLN 18 H -0.00 0.08 -0.24 -0.55 8.47 7.76 3kloA1 GLN 18 HA -0.01 0.10 0.24 -0.75 4.36 3.93 3kloA1 GLN 18 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 3kloA1 GLN 18 HB3 -0.00 0.06 -0.04 -0.04 2.02 2.00 3kloA1 GLN 18 HG2 0.00 0.07 -0.00 -0.04 2.40 2.43 3kloA1 GLN 18 HG3 -0.00 0.00 0.00 -0.04 2.39 2.35 3kloA1 GLN 18 HE21 0.01 0.03 0.00 -0.04 6.97 6.96 3kloA1 GLN 18 HE22 0.01 0.05 -0.00 -0.04 7.69 7.70 3kloA1 SER 19 H -0.01 0.05 -0.19 -0.55 8.46 7.76 3kloA1 SER 19 HA -0.02 0.05 0.39 -0.75 4.49 4.16 3kloA1 SER 19 HB2 -0.02 -0.22 0.17 -0.04 3.95 3.84 3kloA1 SER 19 HB3 -0.03 0.07 0.00 -0.04 3.93 3.93 3kloA1 ARG 20 H -0.02 0.44 -0.04 -0.55 8.46 8.29 3kloA1 ARG 20 HA -0.03 0.03 0.38 -0.75 4.34 3.97 3kloA1 ARG 20 HB2 -0.02 0.10 0.07 -0.04 1.90 2.01 3kloA1 ARG 20 HB3 -0.02 0.03 0.01 -0.04 1.80 1.78 3kloA1 ARG 20 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.63 3kloA1 ARG 20 HG3 -0.02 -0.09 0.02 -0.04 1.67 1.54 3kloA1 ARG 20 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.15 3kloA1 ARG 20 HD3 -0.02 0.05 0.00 -0.04 3.22 3.21 3kloA1 LEU 21 H -0.02 0.51 -0.23 -0.55 8.37 8.08 3kloA1 LEU 21 HA -0.02 0.03 0.53 -0.75 4.35 4.14 3kloA1 LEU 21 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 3kloA1 LEU 21 HB3 -0.02 0.10 0.13 -0.04 1.64 1.81 3kloA1 LEU 21 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 3kloA1 LEU 21 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 3kloA1 LEU 21 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3kloA1 LEU 22 H -0.03 0.60 -0.02 -0.55 8.37 8.37 3kloA1 LEU 22 HA -0.05 -0.03 0.40 -0.75 4.35 3.92 3kloA1 LEU 22 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.62 3kloA1 LEU 22 HB3 -0.04 0.14 0.18 -0.04 1.64 1.88 3kloA1 LEU 22 HG -0.07 0.03 -0.22 -0.04 1.64 1.34 3kloA1 LEU 22 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.76 3kloA1 LEU 22 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 3kloA1 LYS 23 H -0.04 0.62 -0.08 -0.55 8.42 8.36 3kloA1 LYS 23 HA -0.05 -0.00 0.29 -0.75 4.32 3.80 3kloA1 LYS 23 HB2 -0.04 -0.05 -0.02 -0.04 1.87 1.72 3kloA1 LYS 23 HB3 -0.03 0.04 0.14 -0.04 1.79 1.89 3kloA1 LYS 23 HG2 -0.03 0.03 -0.33 -0.04 1.46 1.08 3kloA1 LYS 23 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.36 3kloA1 LYS 23 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 3kloA1 LYS 23 HD3 -0.03 -0.10 -0.00 -0.04 1.68 1.51 3kloA1 LYS 23 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.87 3kloA1 LYS 23 HE3 -0.03 0.00 0.03 -0.04 2.99 2.96 3kloA1 GLU 24 H -0.03 0.55 -0.19 -0.55 8.60 8.38 3kloA1 GLU 24 HA -0.03 0.02 0.41 -0.75 4.29 3.93 3kloA1 GLU 24 HB2 -0.02 0.10 0.19 -0.04 2.09 2.32 3kloA1 GLU 24 HB3 -0.03 0.05 0.18 -0.04 1.99 2.16 3kloA1 GLU 24 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 3kloA1 GLU 24 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 3kloA1 ALA 25 H -0.04 0.69 -0.04 -0.55 8.40 8.46 3kloA1 ALA 25 HA -0.04 -0.02 0.35 -0.75 4.34 3.88 3kloA1 ALA 25 HB3 -0.05 -0.02 0.08 -0.04 1.41 1.38 3kloA1 LEU 26 H -0.06 0.56 -0.27 -0.55 8.37 8.05 3kloA1 LEU 26 HA -0.08 0.00 0.47 -0.75 4.35 3.99 3kloA1 LEU 26 HB2 -0.07 0.09 0.10 -0.04 1.64 1.72 3kloA1 LEU 26 HB3 -0.08 -0.01 -0.08 -0.04 1.64 1.43 3kloA1 LEU 26 HG -0.10 0.02 -0.06 -0.04 1.64 1.45 3kloA1 LEU 26 HD13 -0.11 -0.03 -0.15 -0.04 0.93 0.60 3kloA1 LEU 26 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 3kloA1 GLU 27 H -0.05 0.60 0.08 -0.55 8.60 8.69 3kloA1 GLU 27 HA -0.04 0.13 0.44 -0.75 4.29 4.07 3kloA1 GLU 27 HB2 -0.03 0.01 0.17 -0.04 2.09 2.20 3kloA1 GLU 27 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.07 3kloA1 GLU 27 HG2 -0.03 0.22 0.16 -0.04 2.34 2.64 3kloA1 GLU 27 HG3 -0.04 0.05 0.15 -0.04 2.34 2.46 3kloA1 SER 28 H -0.04 0.40 -0.40 -0.55 8.46 7.87 3kloA1 SER 28 HA -0.03 0.00 0.47 -0.75 4.49 4.18 3kloA1 SER 28 HB2 -0.04 0.19 0.08 -0.04 3.95 4.13 3kloA1 SER 28 HB3 -0.03 -0.10 -0.05 -0.04 3.93 3.72 3kloA1 LYS 29 H -0.05 0.44 -0.17 -0.55 8.42 8.09 3kloA1 LYS 29 HA -0.03 0.15 0.76 -0.75 4.32 4.44 3kloA1 LYS 29 HB2 -0.05 0.14 0.11 -0.04 1.87 2.02 3kloA1 LYS 29 HB3 -0.06 -0.05 0.03 -0.04 1.79 1.67 3kloA1 LYS 29 HG2 -0.04 -0.10 -0.00 -0.04 1.46 1.28 3kloA1 LYS 29 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 3kloA1 LYS 29 HD2 -0.03 0.03 -0.16 -0.04 1.69 1.49 3kloA1 LYS 29 HD3 -0.04 0.11 -0.07 -0.04 1.68 1.64 3kloA1 LYS 29 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 3kloA1 LYS 29 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 3kloA1 LEU 30 H -0.04 0.39 0.01 -0.55 8.37 8.18 3kloA1 LEU 30 HA -0.04 0.18 0.82 -0.75 4.35 4.55 3kloA1 LEU 30 HB2 -0.06 -0.03 -0.11 -0.04 1.64 1.41 3kloA1 LEU 30 HB3 -0.05 0.02 -0.06 -0.04 1.64 1.51 3kloA1 LEU 30 HG -0.07 -0.10 -0.48 -0.04 1.64 0.95 3kloA1 LEU 30 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 3kloA1 LEU 30 HD23 -0.07 0.05 -0.06 -0.04 0.89 0.77 3kloA1 PRO 31 HA -0.02 0.12 0.37 -0.51 4.44 4.39 3kloA1 PRO 31 HB2 -0.02 0.02 0.26 -0.04 2.28 2.50 3kloA1 PRO 31 HB3 -0.02 0.01 0.08 -0.04 2.02 2.06 3kloA1 PRO 31 HG2 -0.02 0.07 0.08 -0.04 2.03 2.11 3kloA1 PRO 31 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 3kloA1 PRO 31 HD2 -0.03 0.09 -0.00 -0.04 3.68 3.70 3kloA1 PRO 31 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 3kloA1 LEU 32 H -0.03 0.65 0.20 -0.55 8.37 8.65 3kloA1 LEU 32 HA -0.02 -0.01 0.95 -0.75 4.35 4.51 3kloA1 LEU 32 HB2 -0.03 0.06 -0.06 -0.04 1.64 1.58 3kloA1 LEU 32 HB3 -0.03 0.03 -0.33 -0.04 1.64 1.27 3kloA1 LEU 32 HG -0.04 0.12 -0.25 -0.04 1.64 1.42 3kloA1 LEU 32 HD13 -0.04 -0.03 -0.40 -0.04 0.93 0.41 3kloA1 LEU 32 HD23 -0.05 -0.02 -0.24 -0.04 0.89 0.54 3kloA1 ALA 33 H -0.02 0.83 0.22 -0.55 8.40 8.88 3kloA1 ALA 33 HA -0.02 0.11 0.93 -0.75 4.34 4.60 3kloA1 ALA 33 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.36 3kloA1 LEU 34 H -0.03 0.19 0.12 -0.55 8.37 8.10 3kloA1 LEU 34 HA -0.03 0.44 0.87 -0.75 4.35 4.87 3kloA1 LEU 34 HB2 -0.04 -0.00 -0.11 -0.04 1.64 1.45 3kloA1 LEU 34 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.59 3kloA1 LEU 34 HG -0.04 0.09 -0.16 -0.04 1.64 1.48 3kloA1 LEU 34 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.65 3kloA1 LEU 34 HD23 -0.05 -0.05 -0.35 -0.04 0.89 0.41 3kloA1 GLU 35 H -0.03 0.55 0.41 -0.55 8.60 8.99 3kloA1 GLU 35 HA -0.03 0.13 0.84 -0.75 4.29 4.48 3kloA1 GLU 35 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.06 3kloA1 GLU 35 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 3kloA1 GLU 35 HG2 -0.04 0.04 -0.13 -0.04 2.34 2.18 3kloA1 GLU 35 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.31 3kloA1 ILE 36 H -0.04 0.16 0.13 -0.55 8.25 7.95 3kloA1 ILE 36 HA -0.07 0.23 1.10 -0.75 4.18 4.68 3kloA1 ILE 36 HB -0.04 -0.06 0.08 -0.04 1.89 1.83 3kloA1 ILE 36 HG12 -0.06 0.03 -0.14 -0.04 1.49 1.29 3kloA1 ILE 36 HG13 -0.05 -0.01 -0.31 -0.04 1.21 0.80 3kloA1 ILE 36 HG23 -0.06 0.01 -0.34 -0.04 0.93 0.49 3kloA1 ILE 36 HD13 -0.04 0.00 -0.15 -0.04 0.88 0.65 3kloA1 THR 37 H -0.12 0.71 0.25 -0.55 8.28 8.56 3kloA1 THR 37 HA -0.09 0.18 0.93 -0.75 4.39 4.65 3kloA1 THR 37 HB -0.17 -0.02 -0.03 -0.04 4.32 4.06 3kloA1 THR 37 HG23 -0.18 0.02 -0.27 -0.04 1.22 0.76 3kloA1 PRO 38 HA -0.09 0.17 0.42 -0.51 4.44 4.43 3kloA1 PRO 38 HB2 0.02 -0.14 -0.05 -0.04 2.28 2.07 3kloA1 PRO 38 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 3kloA1 PRO 38 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 3kloA1 PRO 38 HG3 -0.03 0.02 0.10 -0.04 2.03 2.09 3kloA1 PRO 38 HD2 -0.07 0.07 0.15 -0.04 3.68 3.78 3kloA1 PRO 38 HD3 -0.06 0.26 0.18 -0.04 3.65 3.98 3kloA1 PHE 39 H 0.09 0.17 0.11 -0.55 8.34 8.16 3kloA1 PHE 39 HA 0.02 0.14 0.37 -0.75 4.62 4.39 3kloA1 PHE 39 HB2 0.03 0.00 0.17 -0.04 3.15 3.31 3kloA1 PHE 39 HB3 0.06 -0.01 0.01 -0.04 3.06 3.08 3kloA1 PHE 39 HD2 0.06 0.04 0.00 -0.04 7.28 7.34 3kloA1 PHE 39 HE2 0.04 0.07 -0.12 -0.04 7.38 7.33 3kloA1 PHE 39 HZ -0.06 -0.03 -0.09 -0.04 7.32 7.09 3kloA1 SER 40 H 0.19 0.09 -0.15 -0.55 8.46 8.04 3kloA1 SER 40 HA 0.21 0.07 0.31 -0.75 4.49 4.33 3kloA1 SER 40 HB2 0.14 0.05 0.08 -0.04 3.95 4.18 3kloA1 SER 40 HB3 0.13 -0.04 0.08 -0.04 3.93 4.05 3kloA1 GLU 41 H 0.05 0.43 -0.68 -0.55 8.60 7.85 3kloA1 GLU 41 HA -0.10 0.17 0.75 -0.75 4.29 4.35 3kloA1 GLU 41 HB2 -0.06 0.02 0.03 -0.04 2.09 2.05 3kloA1 GLU 41 HB3 -0.16 0.02 0.02 -0.04 1.99 1.83 3kloA1 GLU 41 HG2 -0.15 0.02 0.03 -0.04 2.34 2.19 3kloA1 GLU 41 HG3 -0.00 0.00 -0.10 -0.04 2.34 2.20 3kloA1 LEU 42 H 0.06 0.60 -0.15 -0.55 8.37 8.33 3kloA1 LEU 42 HA -0.29 0.06 0.26 -0.75 4.35 3.63 3kloA1 LEU 42 HB2 0.06 0.22 0.21 -0.04 1.64 2.09 3kloA1 LEU 42 HB3 0.09 -0.04 -0.03 -0.04 1.64 1.62 3kloA1 LEU 42 HG -0.59 0.02 -0.09 -0.04 1.64 0.95 3kloA1 LEU 42 HD13 -0.74 0.01 -0.07 -0.04 0.93 0.09 3kloA1 LEU 42 HD23 0.15 -0.02 -0.06 -0.04 0.89 0.92 3kloA1 TRP 43 H 0.34 0.19 -0.26 -0.55 7.97 7.69 3kloA1 TRP 43 HA 0.09 0.06 0.24 -0.75 4.62 4.26 3kloA1 TRP 43 HB2 0.04 -0.00 0.09 -0.04 3.23 3.32 3kloA1 TRP 43 HB3 0.05 -0.02 0.09 -0.04 3.23 3.31 3kloA1 TRP 43 HD1 0.03 0.05 -0.02 -0.04 7.22 7.24 3kloA1 TRP 43 HE1 0.02 0.07 0.09 -0.04 10.20 10.34 3kloA1 TRP 43 HE3 0.03 -0.02 -0.16 -0.04 7.59 7.40 3kloA1 TRP 43 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 3kloA1 TRP 43 HZ3 0.02 -0.00 -0.04 -0.04 7.13 7.07 3kloA1 TRP 43 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.14 3kloA1 LEU 44 H -0.75 0.47 -0.65 -0.55 8.37 6.89 3kloA1 LEU 44 HA -0.65 0.10 0.62 -0.75 4.35 3.67 3kloA1 LEU 44 HB2 -0.70 0.23 0.10 -0.04 1.64 1.23 3kloA1 LEU 44 HB3 -0.48 -0.03 0.04 -0.04 1.64 1.13 3kloA1 LEU 44 HG -3.33 -0.06 -0.06 -0.04 1.64 -1.84 3kloA1 LEU 44 HD13 -0.45 -0.01 0.02 -0.04 0.93 0.45 3kloA1 LEU 44 HD23 -0.59 0.00 0.03 -0.04 0.89 0.28 3kloA1 GLU 45 H -0.11 0.68 -0.04 -0.55 8.60 8.59 3kloA1 GLU 45 HA -0.00 0.09 0.69 -0.75 4.29 4.31 3kloA1 GLU 45 HB2 0.23 0.10 0.03 -0.04 2.09 2.41 3kloA1 GLU 45 HB3 0.20 -0.04 0.05 -0.04 1.99 2.16 3kloA1 GLU 45 HG2 -0.16 0.08 -0.04 -0.04 2.34 2.18 3kloA1 GLU 45 HG3 -0.13 -0.03 -0.08 -0.04 2.34 2.06 3kloA1 GLU 46 H 0.17 0.18 -0.27 -0.55 8.60 8.13 3kloA1 GLU 46 HA 0.14 0.05 0.22 -0.75 4.29 3.95 3kloA1 GLU 46 HB2 0.26 -0.04 0.05 -0.04 2.09 2.33 3kloA1 GLU 46 HB3 0.14 0.02 0.03 -0.04 1.99 2.14 3kloA1 GLU 46 HG2 0.05 0.02 -0.23 -0.04 2.34 2.15 3kloA1 GLU 46 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 3kloA1 ASN 47 H 0.04 0.07 -0.42 -0.55 8.53 7.67 3kloA1 ASN 47 HA -0.02 0.33 0.88 -0.75 4.76 5.20 3kloA1 ASN 47 HB2 0.03 -0.03 -0.01 -0.04 2.88 2.83 3kloA1 ASN 47 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 3kloA1 ASN 47 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.93 3kloA1 ASN 47 HD22 0.08 0.01 -0.06 -0.04 7.74 7.72 3kloA1 LYS 48 H 0.01 0.42 -0.23 -0.55 8.42 8.06 3kloA1 LYS 48 HA -0.01 0.11 0.65 -0.75 4.32 4.31 3kloA1 LYS 48 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 3kloA1 LYS 48 HB3 -0.01 -0.13 0.08 -0.04 1.79 1.69 3kloA1 LYS 48 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 3kloA1 LYS 48 HG3 -0.03 0.11 0.10 -0.04 1.46 1.60 3kloA1 LYS 48 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 3kloA1 LYS 48 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 3kloA1 LYS 48 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.88 3kloA1 LYS 48 HE3 -0.10 0.17 -0.06 -0.04 2.99 2.96 3kloA1 PRO 49 HA -0.03 0.18 0.46 -0.51 4.44 4.55 3kloA1 PRO 49 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 3kloA1 PRO 49 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 3kloA1 PRO 49 HG2 -0.01 0.02 0.11 -0.04 2.03 2.10 3kloA1 PRO 49 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 3kloA1 PRO 49 HD2 -0.01 0.01 0.24 -0.04 3.68 3.87 3kloA1 PRO 49 HD3 -0.01 0.19 0.31 -0.04 3.65 4.09 3kloA1 GLU 50 H -0.01 0.11 -0.07 -0.55 8.60 8.07 3kloA1 GLU 50 HA -0.01 0.14 0.35 -0.75 4.29 4.02 3kloA1 GLU 50 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.08 3kloA1 GLU 50 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 3kloA1 GLU 50 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 3kloA1 GLU 50 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 3kloA1 SER 51 H -0.01 0.18 -0.63 -0.55 8.46 7.44 3kloA1 SER 51 HA 0.03 0.00 0.38 -0.75 4.49 4.15 3kloA1 SER 51 HB2 -0.06 0.31 0.02 -0.04 3.95 4.18 3kloA1 SER 51 HB3 -0.16 -0.02 -0.08 -0.04 3.93 3.63 3kloA1 ARG 52 H -0.05 0.32 -0.30 -0.55 8.46 7.87 3kloA1 ARG 52 HA -0.09 0.39 0.38 -0.75 4.34 4.27 3kloA1 ARG 52 HB2 -0.04 0.09 0.13 -0.04 1.90 2.04 3kloA1 ARG 52 HB3 -0.05 -0.05 0.16 -0.04 1.80 1.82 3kloA1 ARG 52 HG2 -0.10 0.18 0.17 -0.04 1.67 1.88 3kloA1 ARG 52 HG3 -0.06 -0.03 0.11 -0.04 1.67 1.65 3kloA1 ARG 52 HD2 -0.06 0.03 0.11 -0.04 3.22 3.25 3kloA1 ARG 52 HD3 -0.06 -0.05 0.06 -0.04 3.22 3.14 3kloA1 SER 53 H -0.02 0.23 -0.86 -0.55 8.46 7.26 3kloA1 SER 53 HA -0.02 0.17 0.69 -0.75 4.49 4.58 3kloA1 SER 53 HB2 -0.01 0.12 0.05 -0.04 3.95 4.07 3kloA1 SER 53 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 3kloA1 ILE 54 H -0.01 0.41 -0.18 -0.55 8.25 7.93 3kloA1 ILE 54 HA 0.01 -0.01 0.43 -0.75 4.18 3.86 3kloA1 ILE 54 HB 0.03 0.11 0.03 -0.04 1.89 2.01 3kloA1 ILE 54 HG12 0.05 -0.08 -0.10 -0.04 1.49 1.33 3kloA1 ILE 54 HG13 0.04 0.05 0.04 -0.04 1.21 1.30 3kloA1 ILE 54 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.74 3kloA1 ILE 54 HD13 0.19 -0.02 -0.04 -0.04 0.88 0.97 3kloA1 GLN 55 H 0.01 0.61 0.43 -0.55 8.47 8.97 3kloA1 GLN 55 HA 0.01 0.18 0.87 -0.75 4.36 4.67 3kloA1 GLN 55 HB2 0.00 -0.03 0.09 -0.04 2.15 2.18 3kloA1 GLN 55 HB3 0.01 -0.03 0.15 -0.04 2.02 2.10 3kloA1 GLN 55 HG2 -0.00 0.04 -0.06 -0.04 2.40 2.33 3kloA1 GLN 55 HG3 -0.00 0.21 -0.04 -0.04 2.39 2.52 3kloA1 GLN 55 HE21 -0.00 0.02 0.05 -0.04 6.97 6.99 3kloA1 GLN 55 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.69 3kloA1 MET 56 H 0.03 0.18 0.27 -0.55 8.47 8.40 3kloA1 MET 56 HA 0.04 0.36 0.72 -0.75 4.52 4.89 3kloA1 MET 56 HB2 0.01 0.10 -0.23 -0.04 2.15 2.00 3kloA1 MET 56 HB3 0.00 -0.11 -0.05 -0.04 2.03 1.83 3kloA1 MET 56 HG2 0.00 -0.13 -0.50 -0.04 2.63 1.96 3kloA1 MET 56 HG3 0.02 0.09 -0.19 -0.04 2.56 2.44 3kloA1 MET 56 HE3 -0.03 -0.04 -0.22 -0.04 2.10 1.77 3kloA1 LEU 57 H 0.07 0.70 0.24 -0.55 8.37 8.83 3kloA1 LEU 57 HA 0.04 0.32 1.10 -0.75 4.35 5.06 3kloA1 LEU 57 HB2 0.16 -0.03 0.15 -0.04 1.64 1.87 3kloA1 LEU 57 HB3 0.13 -0.07 -0.02 -0.04 1.64 1.64 3kloA1 LEU 57 HG 0.15 0.04 -0.21 -0.04 1.64 1.59 3kloA1 LEU 57 HD13 0.37 -0.00 -0.10 -0.04 0.93 1.16 3kloA1 LEU 57 HD23 0.19 0.00 -0.04 -0.04 0.89 1.00 3kloA1 VAL 58 H -0.03 0.50 0.11 -0.55 8.24 8.26 3kloA1 VAL 58 HA -0.05 0.26 0.95 -0.75 4.13 4.54 3kloA1 VAL 58 HB -0.06 -0.08 0.06 -0.04 2.12 1.99 3kloA1 VAL 58 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.59 3kloA1 VAL 58 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.69 3kloA1 ILE 59 H -0.12 0.86 0.32 -0.55 8.25 8.76 3kloA1 ILE 59 HA -0.11 0.08 0.75 -0.75 4.18 4.15 3kloA1 ILE 59 HB -0.41 -0.01 0.11 -0.04 1.89 1.54 3kloA1 ILE 59 HG12 -0.16 0.00 -0.10 -0.04 1.49 1.19 3kloA1 ILE 59 HG13 -0.14 -0.00 -0.32 -0.04 1.21 0.71 3kloA1 ILE 59 HG23 -0.22 -0.02 -0.18 -0.04 0.93 0.47 3kloA1 ILE 59 HD13 -0.91 0.01 -0.09 -0.04 0.88 -0.15 3kloA1 ASP 60 H -0.01 0.49 0.26 -0.55 8.40 8.59 3kloA1 ASP 60 HA 0.05 0.07 0.64 -0.75 4.63 4.65 3kloA1 ASP 60 HB2 -0.00 0.06 0.07 -0.04 2.71 2.79 3kloA1 ASP 60 HB3 0.07 0.13 0.36 -0.04 2.70 3.22 3kloA1 TYR 61 H 0.19 0.75 0.32 -0.55 8.29 9.00 3kloA1 TYR 61 HA 0.07 0.00 0.17 -0.75 4.56 4.05 3kloA1 TYR 61 HB2 0.00 0.11 0.01 -0.04 3.06 3.14 3kloA1 TYR 61 HB3 0.04 0.16 -0.11 -0.04 2.98 3.03 3kloA1 TYR 61 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 3kloA1 TYR 61 HE2 0.32 0.02 -0.03 -0.04 6.85 7.12 3kloA1 SER 62 H 0.13 0.07 -0.31 -0.55 8.46 7.80 3kloA1 SER 62 HA 0.08 0.14 0.56 -0.75 4.49 4.52 3kloA1 SER 62 HB2 0.07 0.01 0.17 -0.04 3.95 4.15 3kloA1 SER 62 HB3 0.09 0.03 0.12 -0.04 3.93 4.14 3kloA1 ARG 63 H 0.10 0.60 -0.32 -0.55 8.46 8.28 3kloA1 ARG 63 HA 0.05 0.20 0.87 -0.75 4.34 4.71 3kloA1 ARG 63 HB2 0.24 0.12 0.09 -0.04 1.90 2.30 3kloA1 ARG 63 HB3 0.19 -0.10 0.19 -0.04 1.80 2.04 3kloA1 ARG 63 HG2 0.07 -0.01 -0.33 -0.04 1.67 1.37 3kloA1 ARG 63 HG3 0.07 -0.20 0.04 -0.04 1.67 1.54 3kloA1 ARG 63 HD2 0.05 -0.09 0.02 -0.04 3.22 3.16 3kloA1 ARG 63 HD3 0.07 -0.03 0.07 -0.04 3.22 3.29 3kloA1 ILE 64 H -0.10 0.38 -0.09 -0.55 8.25 7.89 3kloA1 ILE 64 HA -0.69 0.09 0.74 -0.75 4.18 3.57 3kloA1 ILE 64 HB -0.29 0.00 -0.03 -0.04 1.89 1.53 3kloA1 ILE 64 HG12 -0.40 -0.07 0.02 -0.04 1.49 1.00 3kloA1 ILE 64 HG13 -0.93 -0.01 0.00 -0.04 1.21 0.23 3kloA1 ILE 64 HG23 -0.67 0.10 -0.03 -0.04 0.93 0.29 3kloA1 ILE 64 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.75 3kloA1 SER 65 H -0.37 0.24 0.21 -0.55 8.46 8.00 3kloA1 SER 65 HA -0.12 0.19 0.63 -0.75 4.49 4.44 3kloA1 SER 65 HB2 -0.06 -0.07 0.09 -0.04 3.95 3.87 3kloA1 SER 65 HB3 -0.08 0.22 -0.18 -0.04 3.93 3.85 3kloA1 ASP 66 H -0.05 0.23 0.17 -0.55 8.40 8.20 3kloA1 ASP 66 HA -0.02 0.10 0.31 -0.75 4.63 4.26 3kloA1 ASP 66 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 3kloA1 ASP 66 HB3 0.02 0.06 0.07 -0.04 2.70 2.80 3kloA1 ASP 67 H -0.04 0.07 -0.18 -0.55 8.40 7.71 3kloA1 ASP 67 HA -0.03 0.23 0.49 -0.75 4.63 4.57 3kloA1 ASP 67 HB2 -0.03 0.07 0.10 -0.04 2.71 2.80 3kloA1 ASP 67 HB3 -0.03 0.04 0.08 -0.04 2.70 2.75 3kloA1 VAL 68 H -0.06 0.29 -0.28 -0.55 8.24 7.64 3kloA1 VAL 68 HA 0.06 0.22 0.90 -0.75 4.13 4.56 3kloA1 VAL 68 HB 0.10 -0.00 0.08 -0.04 2.12 2.26 3kloA1 VAL 68 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.86 3kloA1 VAL 68 HG23 -0.41 0.04 0.07 -0.04 0.95 0.61 3kloA1 LEU 69 H 0.01 0.34 -0.21 -0.55 8.37 7.96 3kloA1 LEU 69 HA 0.14 0.03 0.30 -0.75 4.35 4.06 3kloA1 LEU 69 HB2 0.09 0.20 0.17 -0.04 1.64 2.06 3kloA1 LEU 69 HB3 0.07 0.04 0.02 -0.04 1.64 1.73 3kloA1 LEU 69 HG -0.05 0.09 0.04 -0.04 1.64 1.67 3kloA1 LEU 69 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 3kloA1 LEU 69 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.73 3kloA1 THR 70 H 0.10 0.26 -0.14 -0.55 8.28 7.96 3kloA1 THR 70 HA 0.28 0.10 0.47 -0.75 4.39 4.49 3kloA1 THR 70 HB 0.00 0.07 0.01 -0.04 4.32 4.37 3kloA1 THR 70 HG23 0.02 -0.04 -0.25 -0.04 1.22 0.91 3kloA1 ASP 71 H 0.12 0.16 -0.28 -0.55 8.40 7.85 3kloA1 ASP 71 HA 0.16 0.00 0.40 -0.75 4.63 4.44 3kloA1 ASP 71 HB2 0.19 0.18 0.17 -0.04 2.71 3.21 3kloA1 ASP 71 HB3 0.24 -0.06 -0.00 -0.04 2.70 2.83 3kloA1 TYR 72 H 0.33 0.49 -0.15 -0.55 8.29 8.40 3kloA1 TYR 72 HA 0.26 0.01 0.39 -0.75 4.56 4.47 3kloA1 TYR 72 HB2 0.36 -0.06 0.04 -0.04 3.06 3.36 3kloA1 TYR 72 HB3 0.24 0.10 0.12 -0.04 2.98 3.40 3kloA1 TYR 72 HD2 0.29 0.02 -0.15 -0.04 7.15 7.27 3kloA1 TYR 72 HE2 0.36 0.03 -0.09 -0.04 6.85 7.12 3kloA1 SER 73 H 0.31 0.55 -0.10 -0.55 8.46 8.67 3kloA1 SER 73 HA 0.19 0.03 0.24 -0.75 4.49 4.20 3kloA1 SER 73 HB2 0.11 0.06 -0.06 -0.04 3.95 4.02 3kloA1 SER 73 HB3 0.16 0.00 0.09 -0.04 3.93 4.14 3kloA1 SER 74 H 0.16 0.46 -0.28 -0.55 8.46 8.25 3kloA1 SER 74 HA 0.12 0.10 0.49 -0.75 4.49 4.45 3kloA1 SER 74 HB2 0.10 -0.04 -0.01 -0.04 3.95 3.95 3kloA1 SER 74 HB3 0.09 -0.06 0.04 -0.04 3.93 3.96 3kloA1 PHE 75 H 0.22 0.46 -0.17 -0.55 8.34 8.29 3kloA1 PHE 75 HA 0.01 -0.00 0.45 -0.75 4.62 4.32 3kloA1 PHE 75 HB2 0.03 -0.03 0.05 -0.04 3.15 3.16 3kloA1 PHE 75 HB3 -0.12 0.12 0.16 -0.04 3.06 3.18 3kloA1 PHE 75 HD2 -0.08 -0.01 -0.18 -0.04 7.28 6.96 3kloA1 PHE 75 HE2 -0.03 -0.02 -0.24 -0.04 7.38 7.05 3kloA1 PHE 75 HZ -0.03 0.00 -0.11 -0.04 7.32 7.15 3kloA1 LYS 76 H -0.04 0.62 -0.13 -0.55 8.42 8.31 3kloA1 LYS 76 HA -0.09 0.03 0.19 -0.75 4.32 3.69 3kloA1 LYS 76 HB2 -0.22 0.07 0.06 -0.04 1.87 1.75 3kloA1 LYS 76 HB3 0.05 0.07 -0.07 -0.04 1.79 1.80 3kloA1 LYS 76 HG2 -0.12 -0.09 -0.07 -0.04 1.46 1.14 3kloA1 LYS 76 HG3 0.24 -0.07 -0.07 -0.04 1.46 1.52 3kloA1 LYS 76 HD2 0.08 0.01 -0.18 -0.04 1.69 1.56 3kloA1 LYS 76 HD3 0.04 0.06 -0.10 -0.04 1.68 1.64 3kloA1 LYS 76 HE2 0.23 -0.12 -0.16 -0.04 2.99 2.90 3kloA1 LYS 76 HE3 0.28 -0.17 -0.11 -0.04 2.99 2.95 3kloA1 HIS 77 H 0.11 0.38 -0.24 -0.55 8.41 8.11 3kloA1 HIS 77 HA -0.02 0.05 0.24 -0.75 4.63 4.15 3kloA1 HIS 77 HB2 0.02 0.03 0.10 -0.04 3.26 3.37 3kloA1 HIS 77 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 3kloA1 HIS 77 HD2 0.01 -0.06 -0.14 -0.04 6.97 6.73 3kloA1 HIS 77 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 3kloA1 ILE 78 H -0.02 0.45 -0.25 -0.55 8.25 7.88 3kloA1 ILE 78 HA -0.14 -0.00 0.42 -0.75 4.18 3.70 3kloA1 ILE 78 HB -0.09 0.02 0.17 -0.04 1.89 1.95 3kloA1 ILE 78 HG12 0.06 0.35 0.11 -0.04 1.49 1.97 3kloA1 ILE 78 HG13 0.04 -0.15 -0.04 -0.04 1.21 1.02 3kloA1 ILE 78 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 3kloA1 ILE 78 HD13 0.08 -0.04 -0.10 -0.04 0.88 0.78 3kloA1 SER 79 H -0.34 0.46 -0.01 -0.55 8.46 8.02 3kloA1 SER 79 HA -0.19 0.09 0.42 -0.75 4.49 4.06 3kloA1 SER 79 HB2 -0.34 -0.09 -0.30 -0.04 3.95 3.18 3kloA1 SER 79 HB3 -0.35 0.16 0.04 -0.04 3.93 3.74 3kloA1 CYS 80 H -0.26 0.30 -0.06 -0.55 8.50 7.94 3kloA1 CYS 80 HA -0.09 0.21 0.90 -0.75 4.58 4.85 3kloA1 CYS 80 HB2 -0.03 -0.04 0.08 -0.04 2.97 2.95 3kloA1 CYS 80 HB3 -0.09 0.18 -0.15 -0.04 2.97 2.86 3kloA1 PRO 81 HA 0.02 0.01 0.19 -0.51 4.44 4.16 3kloA1 PRO 81 HB2 0.00 -0.05 -0.04 -0.04 2.28 2.16 3kloA1 PRO 81 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 3kloA1 PRO 81 HG2 -0.05 -0.05 -0.01 -0.04 2.03 1.87 3kloA1 PRO 81 HG3 -0.13 0.06 0.02 -0.04 2.03 1.93 3kloA1 PRO 81 HD2 -0.10 0.16 -0.10 -0.04 3.68 3.60 3kloA1 PRO 81 HD3 -0.15 0.27 -0.32 -0.04 3.65 3.41 3kloA1 ASP 82 H -0.01 0.11 -0.42 -0.55 8.40 7.53 3kloA1 ASP 82 HA 0.02 0.16 0.67 -0.75 4.63 4.73 3kloA1 ASP 82 HB2 -0.01 0.04 0.00 -0.04 2.71 2.70 3kloA1 ASP 82 HB3 0.00 -0.02 0.07 -0.04 2.70 2.72 3kloA1 ALA 83 H 0.02 0.30 -0.34 -0.55 8.40 7.84 3kloA1 ALA 83 HA 0.03 0.09 0.33 -0.75 4.34 4.03 3kloA1 ALA 83 HB3 0.05 0.01 -0.26 -0.04 1.41 1.16 3kloA1 LYS 84 H 0.04 0.45 0.30 -0.55 8.42 8.66 3kloA1 LYS 84 HA 0.06 0.18 0.63 -0.75 4.32 4.44 3kloA1 LYS 84 HB2 0.04 -0.12 0.07 -0.04 1.87 1.81 3kloA1 LYS 84 HB3 0.04 -0.03 0.11 -0.04 1.79 1.87 3kloA1 LYS 84 HG2 0.03 0.06 0.08 -0.04 1.46 1.59 3kloA1 LYS 84 HG3 0.02 0.08 0.16 -0.04 1.46 1.69 3kloA1 LYS 84 HD2 0.03 -0.11 -0.02 -0.04 1.69 1.54 3kloA1 LYS 84 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3kloA1 LYS 84 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 3kloA1 LYS 84 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3kloA1 GLU 85 H 0.08 0.62 0.16 -0.55 8.60 8.92 3kloA1 GLU 85 HA 0.05 0.25 0.97 -0.75 4.29 4.81 3kloA1 GLU 85 HB2 -0.03 -0.10 -0.12 -0.04 2.09 1.80 3kloA1 GLU 85 HB3 0.16 0.04 -0.00 -0.04 1.99 2.14 3kloA1 GLU 85 HG2 0.18 0.20 -0.27 -0.04 2.34 2.42 3kloA1 GLU 85 HG3 0.21 -0.07 -0.56 -0.04 2.34 1.88 3kloA1 VAL 86 H -0.04 0.67 0.34 -0.55 8.24 8.66 3kloA1 VAL 86 HA 0.00 0.15 1.05 -0.75 4.13 4.59 3kloA1 VAL 86 HB 0.01 -0.02 0.06 -0.04 2.12 2.14 3kloA1 VAL 86 HG13 0.19 -0.02 -0.25 -0.04 0.97 0.85 3kloA1 VAL 86 HG23 0.06 0.00 -0.28 -0.04 0.95 0.69 3kloA1 ILE 87 H -0.07 0.54 0.40 -0.55 8.25 8.57 3kloA1 ILE 87 HA -0.14 0.22 0.96 -0.75 4.18 4.46 3kloA1 ILE 87 HB -0.17 -0.02 0.28 -0.04 1.89 1.94 3kloA1 ILE 87 HG12 -0.29 -0.01 0.02 -0.04 1.49 1.17 3kloA1 ILE 87 HG13 -0.38 0.02 0.04 -0.04 1.21 0.85 3kloA1 ILE 87 HG23 -0.14 -0.03 -0.11 -0.04 0.93 0.61 3kloA1 ILE 87 HD13 -0.69 -0.01 -0.10 -0.04 0.88 0.05 3kloA1 ILE 88 H 0.00 0.71 0.39 -0.55 8.25 8.80 3kloA1 ILE 88 HA 0.10 0.18 0.94 -0.75 4.18 4.65 3kloA1 ILE 88 HB 0.01 -0.05 0.02 -0.04 1.89 1.83 3kloA1 ILE 88 HG12 -0.00 0.09 -0.22 -0.04 1.49 1.31 3kloA1 ILE 88 HG13 0.02 -0.10 -0.25 -0.04 1.21 0.83 3kloA1 ILE 88 HG23 -0.05 0.02 -0.22 -0.04 0.93 0.64 3kloA1 ILE 88 HD13 -0.04 0.01 -0.17 -0.04 0.88 0.64 3kloA1 ASN 89 H 0.07 0.18 -0.11 -0.55 8.53 8.13 3kloA1 ASN 89 HA 0.09 0.03 0.08 -0.75 4.76 4.20 3kloA1 ASN 89 HB2 0.10 -0.05 -0.01 -0.04 2.88 2.88 3kloA1 ASN 89 HB3 0.09 0.02 0.20 -0.04 2.79 3.06 3kloA1 ASN 89 HD21 0.03 0.05 -0.09 -0.04 7.03 6.97 3kloA1 ASN 89 HD22 0.05 -0.09 -0.13 -0.04 7.74 7.53 3kloA1 CYS 90 H -0.04 0.55 -0.13 -0.55 8.50 8.34 3kloA1 CYS 90 HA -0.10 0.13 0.49 -0.75 4.58 4.35 3kloA1 CYS 90 HB2 -0.29 0.01 -0.06 -0.04 2.97 2.60 3kloA1 CYS 90 HB3 -0.37 -0.11 -0.16 -0.04 2.97 2.30 3kloA1 PRO 91 HA 0.10 0.02 0.52 -0.51 4.44 4.57 3kloA1 PRO 91 HB2 0.05 -0.03 -0.13 -0.04 2.28 2.13 3kloA1 PRO 91 HB3 0.07 0.05 0.05 -0.04 2.02 2.15 3kloA1 PRO 91 HG2 0.14 0.05 0.04 -0.04 2.03 2.22 3kloA1 PRO 91 HG3 0.16 0.11 0.07 -0.04 2.03 2.32 3kloA1 PRO 91 HD2 -0.14 0.07 0.15 -0.04 3.68 3.72 3kloA1 PRO 91 HD3 0.11 0.21 0.23 -0.04 3.65 4.17 3kloA1 GLN 92 H 0.05 0.14 0.15 -0.55 8.47 8.26 3kloA1 GLN 92 HA -0.20 0.07 0.34 -0.75 4.36 3.82 3kloA1 GLN 92 HB2 -0.03 -0.02 0.14 -0.04 2.15 2.20 3kloA1 GLN 92 HB3 -0.12 0.06 -0.01 -0.04 2.02 1.91 3kloA1 GLN 92 HG2 0.00 -0.09 0.07 -0.04 2.40 2.34 3kloA1 GLN 92 HG3 -0.04 0.06 0.03 -0.04 2.39 2.40 3kloA1 GLN 92 HE21 -0.19 0.03 -0.03 -0.04 6.97 6.75 3kloA1 GLN 92 HE22 0.00 -0.09 -0.06 -0.04 7.69 7.51 3kloA1 ASP 93 H -0.01 0.03 -0.25 -0.55 8.40 7.62 3kloA1 ASP 93 HA -0.08 0.16 0.41 -0.75 4.63 4.38 3kloA1 ASP 93 HB2 -0.04 0.04 0.16 -0.04 2.71 2.83 3kloA1 ASP 93 HB3 -0.04 0.01 0.03 -0.04 2.70 2.67 3kloA1 ILE 94 H -0.03 0.36 -0.51 -0.55 8.25 7.53 3kloA1 ILE 94 HA -0.04 0.08 0.39 -0.75 4.18 3.86 3kloA1 ILE 94 HB 0.00 0.20 -0.04 -0.04 1.89 2.01 3kloA1 ILE 94 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 3kloA1 ILE 94 HG13 -0.07 -0.00 -0.02 -0.04 1.21 1.07 3kloA1 ILE 94 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 3kloA1 ILE 94 HD13 -0.05 0.03 -0.14 -0.04 0.88 0.68 3kloA1 GLU 95 H -0.07 0.13 0.12 -0.55 8.60 8.24 3kloA1 GLU 95 HA -0.25 0.11 0.48 -0.75 4.29 3.89 3kloA1 GLU 95 HB2 -0.08 0.08 0.12 -0.04 2.09 2.17 3kloA1 GLU 95 HB3 -0.08 -0.06 0.17 -0.04 1.99 1.97 3kloA1 GLU 95 HG2 -0.13 -0.17 -0.11 -0.04 2.34 1.90 3kloA1 GLU 95 HG3 -0.11 0.06 0.02 -0.04 2.34 2.27 3kloA1 HIS 96 H -0.53 0.22 0.18 -0.55 8.41 7.74 3kloA1 HIS 96 HA -0.18 0.05 0.23 -0.75 4.63 3.98 3kloA1 HIS 96 HB2 -0.22 0.00 0.10 -0.04 3.26 3.10 3kloA1 HIS 96 HB3 -0.28 0.07 0.00 -0.04 3.20 2.95 3kloA1 HIS 96 HD2 -0.04 0.04 0.00 -0.04 6.97 6.92 3kloA1 HIS 96 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 3kloA1 LYS 97 H -0.26 0.08 -0.23 -0.55 8.42 7.46 3kloA1 LYS 97 HA -1.40 0.12 0.28 -0.75 4.32 2.57 3kloA1 LYS 97 HB2 -0.18 -0.00 -0.06 -0.04 1.87 1.58 3kloA1 LYS 97 HB3 -0.23 0.09 0.04 -0.04 1.79 1.66 3kloA1 LYS 97 HG2 -0.23 0.05 -0.02 -0.04 1.46 1.22 3kloA1 LYS 97 HG3 -0.15 -0.10 0.01 -0.04 1.46 1.18 3kloA1 LYS 97 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 3kloA1 LYS 97 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.59 3kloA1 LYS 97 HE2 0.11 0.04 -0.04 -0.04 2.99 3.06 3kloA1 LYS 97 HE3 0.17 0.05 -0.04 -0.04 2.99 3.13 3kloA1 LEU 98 H -0.18 0.41 -0.25 -0.55 8.37 7.80 3kloA1 LEU 98 HA -0.09 0.10 0.54 -0.75 4.35 4.15 3kloA1 LEU 98 HB2 -0.01 0.05 0.03 -0.04 1.64 1.67 3kloA1 LEU 98 HB3 0.04 -0.04 0.07 -0.04 1.64 1.67 3kloA1 LEU 98 HG -0.07 -0.02 0.09 -0.04 1.64 1.61 3kloA1 LEU 98 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 3kloA1 LEU 98 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 3kloA1 LEU 99 H -0.14 0.41 -0.25 -0.55 8.37 7.85 3kloA1 LEU 99 HA 0.33 0.02 0.52 -0.75 4.35 4.47 3kloA1 LEU 99 HB2 -0.01 0.28 0.11 -0.04 1.64 1.98 3kloA1 LEU 99 HB3 0.27 -0.02 0.01 -0.04 1.64 1.86 3kloA1 LEU 99 HG 0.02 -0.00 -0.13 -0.04 1.64 1.48 3kloA1 LEU 99 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 3kloA1 LEU 99 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 3kloA1 PHE 100 H -0.21 0.22 -0.33 -0.55 8.34 7.47 3kloA1 PHE 100 HA 0.09 0.09 0.24 -0.75 4.62 4.29 3kloA1 PHE 100 HB2 -0.17 0.12 0.05 -0.04 3.15 3.11 3kloA1 PHE 100 HB3 -0.05 0.06 0.02 -0.04 3.06 3.04 3kloA1 PHE 100 HD2 -0.59 0.03 -0.09 -0.04 7.28 6.59 3kloA1 PHE 100 HE2 -1.28 -0.03 -0.10 -0.04 7.38 5.93 3kloA1 PHE 100 HZ -0.35 -0.03 -0.47 -0.04 7.32 6.42 3kloA1 LYS 101 H -0.07 0.17 -0.58 -0.55 8.42 7.39 3kloA1 LYS 101 HA -0.07 0.15 0.45 -0.75 4.32 4.09 3kloA1 LYS 101 HB2 -0.34 -0.01 0.10 -0.04 1.87 1.58 3kloA1 LYS 101 HB3 -0.23 0.01 0.10 -0.04 1.79 1.63 3kloA1 LYS 101 HG2 -0.44 0.29 0.08 -0.04 1.46 1.36 3kloA1 LYS 101 HG3 -1.29 -0.02 -0.14 -0.04 1.46 -0.04 3kloA1 LYS 101 HD2 -1.38 -0.08 -0.07 -0.04 1.69 0.12 3kloA1 LYS 101 HD3 -0.56 0.01 -0.03 -0.04 1.68 1.06 3kloA1 LYS 101 HE2 -0.25 -0.12 -0.00 -0.04 2.99 2.59 3kloA1 LYS 101 HE3 -0.22 0.01 0.04 -0.04 2.99 2.78 3kloA1 TRP 102 H 0.01 0.37 -0.24 -0.55 7.97 7.56 3kloA1 TRP 102 HA 0.16 0.04 0.65 -0.75 4.62 4.72 3kloA1 TRP 102 HB2 0.15 0.07 0.18 -0.04 3.23 3.59 3kloA1 TRP 102 HB3 0.13 -0.06 0.01 -0.04 3.23 3.27 3kloA1 TRP 102 HD1 0.11 0.13 0.15 -0.04 7.22 7.58 3kloA1 TRP 102 HE1 0.27 -0.05 -0.02 -0.04 10.20 10.35 3kloA1 TRP 102 HE3 0.07 0.07 -0.05 -0.04 7.59 7.63 3kloA1 TRP 102 HZ2 0.01 -0.06 -0.06 -0.04 7.44 7.29 3kloA1 TRP 102 HZ3 -2.05 0.01 -0.08 -0.04 7.13 4.97 3kloA1 TRP 102 HH2 -0.37 -0.07 -0.07 -0.04 7.19 6.64 3kloA1 ASN 103 H 0.26 0.22 0.15 -0.55 8.53 8.61 3kloA1 ASN 103 HA 0.16 0.14 0.19 -0.75 4.76 4.50 3kloA1 ASN 103 HB2 0.16 -0.02 0.10 -0.04 2.88 3.07 3kloA1 ASN 103 HB3 0.10 0.02 0.03 -0.04 2.79 2.90 3kloA1 ASN 103 HD21 0.04 -0.01 0.04 -0.04 7.03 7.06 3kloA1 ASN 103 HD22 0.09 -0.01 0.03 -0.04 7.74 7.81 3kloA1 ASN 104 H 0.26 -0.03 -0.37 -0.55 8.53 7.84 3kloA1 ASN 104 HA 0.08 0.30 0.93 -0.75 4.76 5.32 3kloA1 ASN 104 HB2 0.15 0.00 0.02 -0.04 2.88 3.02 3kloA1 ASN 104 HB3 0.08 -0.08 0.20 -0.04 2.79 2.95 3kloA1 ASN 104 HD21 0.08 0.04 -0.14 -0.04 7.03 6.97 3kloA1 ASN 104 HD22 0.13 -0.29 -0.36 -0.04 7.74 7.17 3kloA1 LEU 105 H 0.22 0.46 -0.30 -0.55 8.37 8.20 3kloA1 LEU 105 HA 0.11 0.01 0.45 -0.75 4.35 4.17 3kloA1 LEU 105 HB2 0.36 0.14 0.12 -0.04 1.64 2.21 3kloA1 LEU 105 HB3 0.20 0.03 0.06 -0.04 1.64 1.89 3kloA1 LEU 105 HG 0.09 -0.07 -0.29 -0.04 1.64 1.33 3kloA1 LEU 105 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 3kloA1 LEU 105 HD23 0.35 -0.00 -0.09 -0.04 0.89 1.11 3kloA1 ALA 106 H 0.04 0.60 0.53 -0.55 8.40 9.02 3kloA1 ALA 106 HA -0.00 0.20 0.94 -0.75 4.34 4.72 3kloA1 ALA 106 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 3kloA1 GLY 107 H 0.03 0.23 0.35 -0.55 8.43 8.49 3kloA1 GLY 107 HA2 0.03 0.09 0.49 -0.51 4.01 4.11 3kloA1 GLY 107 HA3 0.08 0.05 0.30 -0.51 4.01 3.93 3kloA1 VAL 108 H -0.14 0.59 0.29 -0.55 8.24 8.43 3kloA1 VAL 108 HA -0.16 0.16 1.09 -0.75 4.13 4.48 3kloA1 VAL 108 HB -0.24 -0.05 0.12 -0.04 2.12 1.90 3kloA1 VAL 108 HG13 -0.56 -0.02 -0.14 -0.04 0.97 0.21 3kloA1 VAL 108 HG23 -0.04 0.00 -0.17 -0.04 0.95 0.70 3kloA1 PHE 109 H -0.05 0.71 0.28 -0.55 8.34 8.73 3kloA1 PHE 109 HA -0.00 0.16 0.96 -0.75 4.62 4.98 3kloA1 PHE 109 HB2 -0.06 0.01 0.21 -0.04 3.15 3.28 3kloA1 PHE 109 HB3 -0.00 -0.04 0.06 -0.04 3.06 3.03 3kloA1 PHE 109 HD2 -0.00 0.02 -0.14 -0.04 7.28 7.12 3kloA1 PHE 109 HE2 -0.36 0.07 -0.17 -0.04 7.38 6.88 3kloA1 PHE 109 HZ -0.65 -0.10 -0.16 -0.04 7.32 6.37 3kloA1 TYR 110 H 0.26 0.15 0.16 -0.55 8.29 8.31 3kloA1 TYR 110 HA 0.06 0.24 0.57 -0.75 4.56 4.67 3kloA1 TYR 110 HB2 0.07 -0.02 0.03 -0.04 3.06 3.10 3kloA1 TYR 110 HB3 0.04 -0.02 0.01 -0.04 2.98 2.97 3kloA1 TYR 110 HD2 0.02 0.08 -0.26 -0.04 7.15 6.94 3kloA1 TYR 110 HE2 -0.04 0.05 -0.08 -0.04 6.85 6.74 3kloA1 ILE 111 H 0.20 0.67 0.07 -0.55 8.25 8.65 3kloA1 ILE 111 HA 0.10 -0.01 0.25 -0.75 4.18 3.76 3kloA1 ILE 111 HB 0.11 0.10 -0.12 -0.04 1.89 1.94 3kloA1 ILE 111 HG12 0.06 0.02 0.10 -0.04 1.49 1.63 3kloA1 ILE 111 HG13 0.07 -0.01 0.07 -0.04 1.21 1.31 3kloA1 ILE 111 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.84 3kloA1 ILE 111 HD13 0.06 0.01 -0.00 -0.04 0.88 0.90 3kloA1 ASP 112 H 0.15 -0.04 -0.64 -0.55 8.40 7.33 3kloA1 ASP 112 HA 0.07 0.30 0.99 -0.75 4.63 5.24 3kloA1 ASP 112 HB2 0.05 0.01 0.17 -0.04 2.71 2.91 3kloA1 ASP 112 HB3 0.05 0.04 -0.06 -0.04 2.70 2.69 3kloA1 ASP 113 H 0.15 0.63 -0.01 -0.55 8.40 8.62 3kloA1 ASP 113 HA 0.15 0.08 0.80 -0.75 4.63 4.90 3kloA1 ASP 113 HB2 0.22 0.09 0.17 -0.04 2.71 3.15 3kloA1 ASP 113 HB3 0.23 0.05 0.01 -0.04 2.70 2.95 3kloA1 ASP 114 H 0.09 0.10 0.17 -0.55 8.40 8.21 3kloA1 ASP 114 HA 0.03 0.26 0.74 -0.75 4.63 4.90 3kloA1 ASP 114 HB2 0.02 -0.06 0.17 -0.04 2.71 2.80 3kloA1 ASP 114 HB3 0.04 0.13 0.08 -0.04 2.70 2.91 3kloA1 MET 115 H -0.01 0.22 0.15 -0.55 8.47 8.29 3kloA1 MET 115 HA -0.07 0.08 0.24 -0.75 4.52 4.02 3kloA1 MET 115 HB2 -0.03 0.00 0.09 -0.04 2.15 2.17 3kloA1 MET 115 HB3 -0.06 0.10 -0.01 -0.04 2.03 2.03 3kloA1 MET 115 HG2 -0.03 -0.05 0.06 -0.04 2.63 2.57 3kloA1 MET 115 HG3 -0.03 0.06 0.02 -0.04 2.56 2.57 3kloA1 MET 115 HE3 -0.08 0.01 -0.08 -0.04 2.10 1.91 3kloA1 ASP 116 H -0.00 0.07 -0.15 -0.55 8.40 7.77 3kloA1 ASP 116 HA -0.02 0.14 0.43 -0.75 4.63 4.42 3kloA1 ASP 116 HB2 0.02 -0.08 0.09 -0.04 2.71 2.70 3kloA1 ASP 116 HB3 0.03 0.06 -0.06 -0.04 2.70 2.69 3kloA1 THR 117 H 0.04 0.12 -0.33 -0.55 8.28 7.56 3kloA1 THR 117 HA 0.07 0.09 0.43 -0.75 4.39 4.23 3kloA1 THR 117 HB 0.15 0.03 0.17 -0.04 4.32 4.62 3kloA1 THR 117 HG23 0.43 0.00 -0.10 -0.04 1.22 1.50 3kloA1 LEU 118 H -0.07 0.38 -0.06 -0.55 8.37 8.08 3kloA1 LEU 118 HA -0.76 0.00 0.34 -0.75 4.35 3.18 3kloA1 LEU 118 HB2 -0.27 -0.02 -0.03 -0.04 1.64 1.28 3kloA1 LEU 118 HB3 -0.23 0.07 0.03 -0.04 1.64 1.47 3kloA1 LEU 118 HG -0.44 0.06 -0.18 -0.04 1.64 1.03 3kloA1 LEU 118 HD13 -1.20 -0.02 -0.04 -0.04 0.93 -0.38 3kloA1 LEU 118 HD23 -0.22 -0.00 -0.10 -0.04 0.89 0.52 3kloA1 ILE 119 H -0.15 0.60 -0.27 -0.55 8.25 7.88 3kloA1 ILE 119 HA -0.18 0.08 0.39 -0.75 4.18 3.71 3kloA1 ILE 119 HB -0.09 0.05 0.09 -0.04 1.89 1.89 3kloA1 ILE 119 HG12 -0.11 0.07 0.00 -0.04 1.49 1.41 3kloA1 ILE 119 HG13 -0.08 -0.02 -0.04 -0.04 1.21 1.03 3kloA1 ILE 119 HG23 -0.08 0.01 -0.08 -0.04 0.93 0.74 3kloA1 ILE 119 HD13 -0.12 0.01 -0.13 -0.04 0.88 0.60 3kloA1 LYS 120 H -0.16 0.40 -0.12 -0.55 8.42 7.99 3kloA1 LYS 120 HA -0.13 0.08 0.42 -0.75 4.32 3.94 3kloA1 LYS 120 HB2 -0.05 0.03 0.13 -0.04 1.87 1.94 3kloA1 LYS 120 HB3 -0.17 -0.00 0.21 -0.04 1.79 1.78 3kloA1 LYS 120 HG2 -0.11 -0.00 -0.21 -0.04 1.46 1.10 3kloA1 LYS 120 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 3kloA1 LYS 120 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.72 3kloA1 LYS 120 HD3 0.23 -0.05 -0.02 -0.04 1.68 1.80 3kloA1 LYS 120 HE2 0.32 0.01 -0.04 -0.04 2.99 3.25 3kloA1 LYS 120 HE3 0.13 0.02 -0.01 -0.04 2.99 3.08 3kloA1 GLY 121 H -0.62 0.62 -0.07 -0.55 8.43 7.82 3kloA1 GLY 121 HA2 -1.45 0.05 0.35 -0.51 4.01 2.45 3kloA1 GLY 121 HA3 -1.53 0.03 0.26 -0.51 4.01 2.26 3kloA1 MET 122 H -0.29 0.58 -0.14 -0.55 8.47 8.07 3kloA1 MET 122 HA -0.05 -0.02 0.29 -0.75 4.52 3.99 3kloA1 MET 122 HB2 -0.20 0.11 0.12 -0.04 2.15 2.14 3kloA1 MET 122 HB3 -0.13 -0.01 -0.06 -0.04 2.03 1.79 3kloA1 MET 122 HG2 -0.54 0.01 0.06 -0.04 2.63 2.12 3kloA1 MET 122 HG3 -0.31 -0.06 -0.07 -0.04 2.56 2.08 3kloA1 MET 122 HE3 -0.08 0.02 -0.13 -0.04 2.10 1.87 3kloA1 SER 123 H -0.16 0.45 -0.46 -0.55 8.46 7.75 3kloA1 SER 123 HA -0.05 0.03 0.32 -0.75 4.49 4.03 3kloA1 SER 123 HB2 -0.04 -0.05 0.08 -0.04 3.95 3.90 3kloA1 SER 123 HB3 -0.08 0.13 0.14 -0.04 3.93 4.07 3kloA1 LYS 124 H -0.10 0.32 -0.32 -0.55 8.42 7.77 3kloA1 LYS 124 HA 0.03 0.07 0.61 -0.75 4.32 4.27 3kloA1 LYS 124 HB2 0.15 0.04 0.06 -0.04 1.87 2.08 3kloA1 LYS 124 HB3 0.15 -0.06 -0.01 -0.04 1.79 1.83 3kloA1 LYS 124 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.39 3kloA1 LYS 124 HG3 -0.01 0.28 0.06 -0.04 1.46 1.75 3kloA1 LYS 124 HD2 0.42 -0.05 -0.03 -0.04 1.69 1.99 3kloA1 LYS 124 HD3 0.18 -0.01 -0.00 -0.04 1.68 1.81 3kloA1 LYS 124 HE2 0.16 -0.06 -0.02 -0.04 2.99 3.03 3kloA1 LYS 124 HE3 0.12 -0.04 -0.01 -0.04 2.99 3.03 3kloA1 ILE 125 H 0.02 0.62 -0.04 -0.55 8.25 8.30 3kloA1 ILE 125 HA 0.06 0.43 0.51 -0.75 4.18 4.42 3kloA1 ILE 125 HB 0.03 0.03 0.10 -0.04 1.89 2.01 3kloA1 ILE 125 HG12 0.10 0.02 -0.12 -0.04 1.49 1.45 3kloA1 ILE 125 HG13 0.14 -0.02 -0.13 -0.04 1.21 1.16 3kloA1 ILE 125 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 3kloA1 ILE 125 HD13 0.16 -0.05 -0.23 -0.04 0.88 0.71 3kloA1 LEU 126 H -0.01 0.66 -0.15 -0.55 8.37 8.32 3kloA1 LEU 126 HA 0.00 0.02 0.33 -0.75 4.35 3.94 3kloA1 LEU 126 HB2 -0.02 0.09 0.11 -0.04 1.64 1.77 3kloA1 LEU 126 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.58 3kloA1 LEU 126 HG -0.01 0.00 0.01 -0.04 1.64 1.60 3kloA1 LEU 126 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 3kloA1 LEU 126 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 3kloA1 GLN 127 H 0.01 0.28 -0.62 -0.55 8.47 7.59 3kloA1 GLN 127 HA 0.01 0.11 0.81 -0.75 4.36 4.54 3kloA1 GLN 127 HB2 0.02 0.07 0.18 -0.04 2.15 2.37 3kloA1 GLN 127 HB3 0.01 -0.09 0.20 -0.04 2.02 2.11 3kloA1 GLN 127 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 3kloA1 GLN 127 HG3 0.00 0.05 -0.03 -0.04 2.39 2.37 3kloA1 GLN 127 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 3kloA1 GLN 127 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 3kloA1 ASP 128 H 0.02 0.71 -0.31 -0.55 8.40 8.27 3kloA1 ASP 128 HA 0.02 0.08 0.36 -0.75 4.63 4.33 3kloA1 ASP 128 HB2 0.01 0.20 0.12 -0.04 2.71 3.00 3kloA1 ASP 128 HB3 0.01 -0.10 0.25 -0.04 2.70 2.82 3kloA1 GLU 129 H 0.04 0.49 -0.10 -0.55 8.60 8.48 3kloA1 GLU 129 HA 0.03 0.08 0.77 -0.75 4.29 4.43 3kloA1 GLU 129 HB2 0.10 -0.07 -0.22 -0.04 2.09 1.86 3kloA1 GLU 129 HB3 0.08 -0.07 0.08 -0.04 1.99 2.04 3kloA1 GLU 129 HG2 0.04 0.01 -0.08 -0.04 2.34 2.27 3kloA1 GLU 129 HG3 0.04 0.13 -0.14 -0.04 2.34 2.33 3kloA1 MET 130 H 0.04 0.07 0.15 -0.55 8.47 8.18 3kloA1 MET 130 HA 0.07 0.37 1.03 -0.75 4.52 5.23 3kloA1 MET 130 HB2 -0.03 -0.11 0.09 -0.04 2.15 2.06 3kloA1 MET 130 HB3 -0.03 -0.01 0.09 -0.04 2.03 2.04 3kloA1 MET 130 HG2 -0.02 0.14 -0.02 -0.04 2.63 2.68 3kloA1 MET 130 HG3 -0.03 -0.03 -0.05 -0.04 2.56 2.41 3kloA1 MET 130 HE3 -0.17 0.01 0.01 -0.04 2.10 1.91 3kloA1 TRP 131 H 0.15 0.64 0.28 -0.55 7.97 8.49 3kloA1 TRP 131 HA -0.07 0.21 0.90 -0.75 4.62 4.91 3kloA1 TRP 131 HB2 -0.05 0.11 -0.04 -0.04 3.23 3.21 3kloA1 TRP 131 HB3 -0.26 -0.14 0.26 -0.04 3.23 3.05 3kloA1 TRP 131 HD1 -1.02 0.07 0.08 -0.04 7.22 6.31 3kloA1 TRP 131 HE1 -0.20 -0.08 0.01 -0.04 10.20 9.88 3kloA1 TRP 131 HE3 -0.00 0.15 0.00 -0.04 7.59 7.70 3kloA1 TRP 131 HZ2 0.06 -0.08 0.00 -0.04 7.44 7.38 3kloA1 TRP 131 HZ3 0.02 0.05 -0.06 -0.04 7.13 7.10 3kloA1 TRP 131 HH2 0.04 -0.01 -0.04 -0.04 7.19 7.13 3kloA1 LEU 132 H -0.15 0.26 -0.17 -0.55 8.37 7.77 3kloA1 LEU 132 HA -0.13 0.10 0.98 -0.75 4.35 4.55 3kloA1 LEU 132 HB2 -0.08 0.05 -0.03 -0.04 1.64 1.54 3kloA1 LEU 132 HB3 -0.01 -0.09 -0.00 -0.04 1.64 1.49 3kloA1 LEU 132 HG -0.06 -0.00 -0.27 -0.04 1.64 1.27 3kloA1 LEU 132 HD13 -0.19 0.04 -0.12 -0.04 0.93 0.62 3kloA1 LEU 132 HD23 0.03 0.00 -0.24 -0.04 0.89 0.63 3kloA1 THR 133 H -0.05 0.08 0.13 -0.55 8.28 7.90 3kloA1 THR 133 HA -0.19 0.16 0.45 -0.75 4.39 4.06 3kloA1 THR 133 HB 0.05 0.08 0.16 -0.04 4.32 4.57 3kloA1 THR 133 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 3kloA1 ARG 134 H -0.10 0.16 0.16 -0.55 8.46 8.13 3kloA1 ARG 134 HA -0.07 0.18 0.45 -0.75 4.34 4.15 3kloA1 ARG 134 HB2 -0.05 -0.09 0.18 -0.04 1.90 1.90 3kloA1 ARG 134 HB3 -0.04 0.07 0.03 -0.04 1.80 1.81 3kloA1 ARG 134 HG2 -0.10 -0.02 0.12 -0.04 1.67 1.63 3kloA1 ARG 134 HG3 -0.06 0.03 0.07 -0.04 1.67 1.67 3kloA1 ARG 134 HD2 -0.05 0.02 0.03 -0.04 3.22 3.18 3kloA1 ARG 134 HD3 -0.07 0.03 0.02 -0.04 3.22 3.16 3kloA1 LYS 135 H -0.04 0.10 -0.01 -0.55 8.42 7.92 3kloA1 LYS 135 HA -0.05 0.11 0.36 -0.75 4.32 3.99 3kloA1 LYS 135 HB2 0.00 -0.06 0.07 -0.04 1.87 1.84 3kloA1 LYS 135 HB3 -0.00 0.06 0.00 -0.04 1.79 1.81 3kloA1 LYS 135 HG2 -0.02 -0.06 0.09 -0.04 1.46 1.43 3kloA1 LYS 135 HG3 0.01 0.03 0.05 -0.04 1.46 1.52 3kloA1 LYS 135 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 3kloA1 LYS 135 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 3kloA1 LYS 135 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3kloA1 LYS 135 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 3kloA1 LEU 136 H -0.08 -0.00 -0.35 -0.55 8.37 7.39 3kloA1 LEU 136 HA -0.49 0.02 0.29 -0.75 4.35 3.42 3kloA1 LEU 136 HB2 0.05 -0.04 0.07 -0.04 1.64 1.68 3kloA1 LEU 136 HB3 0.03 0.00 0.07 -0.04 1.64 1.70 3kloA1 LEU 136 HG 0.30 0.09 -0.18 -0.04 1.64 1.81 3kloA1 LEU 136 HD13 0.08 -0.00 0.02 -0.04 0.93 0.99 3kloA1 LEU 136 HD23 0.19 -0.00 -0.03 -0.04 0.89 1.01 3kloA1 ALA 137 H -0.01 0.64 -0.22 -0.55 8.40 8.26 3kloA1 ALA 137 HA 0.10 0.01 0.35 -0.75 4.34 4.05 3kloA1 ALA 137 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 3kloA1 GLN 138 H -0.01 0.57 -0.18 -0.55 8.47 8.31 3kloA1 GLN 138 HA 0.04 -0.02 0.27 -0.75 4.36 3.90 3kloA1 GLN 138 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.15 3kloA1 GLN 138 HB3 -0.02 0.09 0.17 -0.04 2.02 2.22 3kloA1 GLN 138 HG2 0.02 -0.00 -0.23 -0.04 2.40 2.15 3kloA1 GLN 138 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 3kloA1 GLN 138 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3kloA1 GLN 138 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 3kloA1 GLU 139 H -0.04 0.56 -0.10 -0.55 8.60 8.48 3kloA1 GLU 139 HA 0.08 -0.03 0.47 -0.75 4.29 4.06 3kloA1 GLU 139 HB2 -0.13 0.13 0.14 -0.04 2.09 2.19 3kloA1 GLU 139 HB3 0.05 -0.06 -0.03 -0.04 1.99 1.91 3kloA1 GLU 139 HG2 -0.15 0.08 0.01 -0.04 2.34 2.23 3kloA1 GLU 139 HG3 -0.54 -0.12 -0.03 -0.04 2.34 1.61 3kloA1 TYR 140 H 0.33 0.52 -0.09 -0.55 8.29 8.49 3kloA1 TYR 140 HA 0.08 -0.01 0.42 -0.75 4.56 4.30 3kloA1 TYR 140 HB2 0.05 0.16 0.22 -0.04 3.06 3.46 3kloA1 TYR 140 HB3 -0.01 -0.00 0.00 -0.04 2.98 2.93 3kloA1 TYR 140 HD2 -0.08 0.06 -0.06 -0.04 7.15 7.03 3kloA1 TYR 140 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.79 3kloA1 ILE 141 H 0.19 0.46 -0.07 -0.55 8.25 8.28 3kloA1 ILE 141 HA 0.12 -0.04 0.27 -0.75 4.18 3.78 3kloA1 ILE 141 HB 0.07 0.06 0.15 -0.04 1.89 2.13 3kloA1 ILE 141 HG12 0.04 -0.01 0.02 -0.04 1.49 1.50 3kloA1 ILE 141 HG13 0.08 0.09 0.07 -0.04 1.21 1.40 3kloA1 ILE 141 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.80 3kloA1 ILE 141 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.78 3kloA1 LEU 142 H 0.09 0.58 -0.01 -0.55 8.37 8.48 3kloA1 LEU 142 HA 0.05 -0.04 0.37 -0.75 4.35 3.97 3kloA1 LEU 142 HB2 0.08 0.12 0.17 -0.04 1.64 1.98 3kloA1 LEU 142 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.63 3kloA1 LEU 142 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 3kloA1 LEU 142 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 3kloA1 LEU 142 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.82 3kloA1 HIS 143 H 0.20 0.51 -0.09 -0.55 8.41 8.48 3kloA1 HIS 143 HA -0.04 -0.07 0.39 -0.75 4.63 4.17 3kloA1 HIS 143 HB2 0.13 -0.10 0.12 -0.04 3.26 3.37 3kloA1 HIS 143 HB3 -0.13 0.10 0.25 -0.04 3.20 3.37 3kloA1 HIS 143 HD2 -1.60 0.08 -0.20 -0.04 6.97 5.21 3kloA1 HIS 143 HE1 -0.05 -0.07 -0.17 -0.04 7.75 7.42 3kloA1 TYR 144 H 0.26 0.55 0.11 -0.55 8.29 8.66 3kloA1 TYR 144 HA 0.00 0.29 0.33 -0.75 4.56 4.43 3kloA1 TYR 144 HB2 0.03 -0.00 0.08 -0.04 3.06 3.12 3kloA1 TYR 144 HB3 0.01 -0.05 -0.03 -0.04 2.98 2.87 3kloA1 TYR 144 HD2 -0.10 0.01 0.07 -0.04 7.15 7.08 3kloA1 TYR 144 HE2 -0.60 -0.08 0.00 -0.04 6.85 6.13 3kloA1 ARG 145 H 0.13 0.38 0.05 -0.55 8.46 8.46 3kloA1 ARG 145 HA 0.05 -0.03 0.43 -0.75 4.34 4.04 3kloA1 ARG 145 HB2 0.05 -0.10 0.12 -0.04 1.90 1.93 3kloA1 ARG 145 HB3 0.04 0.22 0.06 -0.04 1.80 2.08 3kloA1 ARG 145 HG2 0.01 0.02 -0.21 -0.04 1.67 1.45 3kloA1 ARG 145 HG3 0.02 -0.04 0.06 -0.04 1.67 1.66 3kloA1 ARG 145 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.12 3kloA1 ARG 145 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3kloA1 ALA 146 H -0.01 0.51 -0.35 -0.55 8.40 8.01 3kloA1 ALA 146 HA -0.03 -0.03 0.57 -0.75 4.34 4.11 3kloA1 ALA 146 HB3 -0.06 -0.01 0.21 -0.04 1.41 1.52 3kloA1 GLY 147 H -0.03 0.58 -0.61 -0.55 8.43 7.82 3kloA1 GLY 147 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 3kloA1 GLY 147 HA3 -0.05 -0.03 0.36 -0.51 4.01 3.77 3kloA1 ASN 148 H -0.27 0.33 -0.25 -0.55 8.53 7.79 3kloA1 ASN 148 HA -0.20 0.04 0.62 -0.75 4.76 4.47 3kloA1 ASN 148 HB2 -1.30 -0.01 -0.15 -0.04 2.88 1.38 3kloA1 ASN 148 HB3 -0.45 -0.06 -0.06 -0.04 2.79 2.18 3kloA1 ASN 148 HD21 -0.15 -0.03 -0.03 -0.04 7.03 6.77 3kloA1 ASN 148 HD22 -0.21 -0.04 -0.05 -0.04 7.74 7.40 3kloA1 SER 149 H -0.11 0.05 0.00 -0.55 8.46 7.86 3kloA1 SER 149 HA -0.19 0.24 0.87 -0.75 4.49 4.65 3kloA1 SER 149 HB2 0.08 0.05 0.08 -0.04 3.95 4.11 3kloA1 SER 149 HB3 0.03 0.08 -0.08 -0.04 3.93 3.92 3kloA1 VAL 150 H -0.02 0.08 0.08 -0.55 8.24 7.84 3kloA1 VAL 150 HA -0.01 0.12 0.27 -0.75 4.13 3.76 3kloA1 VAL 150 HB -0.07 -0.13 -0.09 -0.04 2.12 1.78 3kloA1 VAL 150 HG13 -0.13 0.01 -0.61 -0.04 0.97 0.20 3kloA1 VAL 150 HG23 -0.03 0.07 0.02 -0.04 0.95 0.97 3kloA1 VAL 151 H -0.03 0.21 0.06 -0.55 8.24 7.94 3kloA1 VAL 151 HA -0.01 0.12 0.81 -0.75 4.13 4.29 3kloA1 VAL 151 HB -0.05 -0.02 -0.10 -0.04 2.12 1.91 3kloA1 VAL 151 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 3kloA1 VAL 151 HG23 -0.02 0.07 0.08 -0.04 0.95 1.03 3kloA1 THR 152 H -0.10 0.16 0.07 -0.55 8.28 7.86 3kloA1 THR 152 HA -0.23 0.24 0.32 -0.75 4.39 3.97 3kloA1 THR 152 HB -0.28 -0.15 0.20 -0.04 4.32 4.05 3kloA1 THR 152 HG23 -0.12 0.00 0.13 -0.04 1.22 1.19 3kloA1 SER 153 H -0.21 0.65 0.40 -0.55 8.46 8.75 3kloA1 SER 153 HA -0.05 0.13 0.26 -0.75 4.49 4.07 3kloA1 SER 153 HB2 0.04 -0.28 0.26 -0.04 3.95 3.93 3kloA1 SER 153 HB3 -0.16 0.19 0.23 -0.04 3.93 4.15 3kloA1 GLN 154 H 0.07 0.09 0.19 -0.55 8.47 8.27 3kloA1 GLN 154 HA 0.08 0.26 0.77 -0.75 4.36 4.72 3kloA1 GLN 154 HB2 0.06 -0.05 0.14 -0.04 2.15 2.26 3kloA1 GLN 154 HB3 0.06 0.03 -0.03 -0.04 2.02 2.04 3kloA1 GLN 154 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 3kloA1 GLN 154 HG3 0.03 -0.00 0.01 -0.04 2.39 2.38 3kloA1 GLN 154 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 3kloA1 GLN 154 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 3kloA1 MET 155 H 0.21 0.07 0.06 -0.55 8.47 8.27 3kloA1 MET 155 HA 0.12 0.10 0.35 -0.75 4.52 4.33 3kloA1 MET 155 HB2 0.62 0.00 0.02 -0.04 2.15 2.75 3kloA1 MET 155 HB3 0.09 -0.01 -0.06 -0.04 2.03 2.01 3kloA1 MET 155 HG2 0.09 0.02 -0.03 -0.04 2.63 2.67 3kloA1 MET 155 HG3 0.20 -0.09 0.08 -0.04 2.56 2.72 3kloA1 MET 155 HE3 0.19 0.01 0.04 -0.04 2.10 2.30 3kloA1 TYR 156 H 0.48 0.06 -0.38 -0.55 8.29 7.89 3kloA1 TYR 156 HA 0.28 0.04 0.24 -0.75 4.56 4.37 3kloA1 TYR 156 HB2 0.25 -0.00 -0.03 -0.04 3.06 3.23 3kloA1 TYR 156 HB3 0.09 0.10 -0.06 -0.04 2.98 3.06 3kloA1 TYR 156 HD2 0.10 0.03 -0.26 -0.04 7.15 6.98 3kloA1 TYR 156 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 3kloA1 ALA 157 H 0.32 0.23 -0.28 -0.55 8.40 8.12 3kloA1 ALA 157 HA 0.21 0.03 0.31 -0.75 4.34 4.14 3kloA1 ALA 157 HB3 0.14 0.03 0.10 -0.04 1.41 1.63 3kloA1 LYS 158 H 0.08 0.33 -0.87 -0.55 8.42 7.40 3kloA1 LYS 158 HA 0.01 0.09 0.65 -0.75 4.32 4.33 3kloA1 LYS 158 HB2 0.03 0.16 0.12 -0.04 1.87 2.15 3kloA1 LYS 158 HB3 0.01 -0.10 0.17 -0.04 1.79 1.83 3kloA1 LYS 158 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.37 3kloA1 LYS 158 HG3 0.06 0.25 -0.05 -0.04 1.46 1.68 3kloA1 LYS 158 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.61 3kloA1 LYS 158 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 3kloA1 LYS 158 HE2 0.03 0.01 -0.05 -0.04 2.99 2.93 3kloA1 LYS 158 HE3 0.05 -0.02 -0.18 -0.04 2.99 2.79 3kloA1 LEU 159 H -0.10 0.52 -0.19 -0.55 8.37 8.06 3kloA1 LEU 159 HA -0.05 0.08 0.76 -0.75 4.35 4.38 3kloA1 LEU 159 HB2 -0.27 0.12 0.07 -0.04 1.64 1.52 3kloA1 LEU 159 HB3 -0.12 -0.16 0.01 -0.04 1.64 1.33 3kloA1 LEU 159 HG -0.05 0.14 -0.01 -0.04 1.64 1.67 3kloA1 LEU 159 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 3kloA1 LEU 159 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 3kloA1 THR 160 H -0.04 0.06 0.15 -0.55 8.28 7.90 3kloA1 THR 160 HA -0.03 0.21 0.51 -0.75 4.39 4.32 3kloA1 THR 160 HB -0.00 0.06 0.16 -0.04 4.32 4.50 3kloA1 THR 160 HG23 -0.00 0.04 0.10 -0.04 1.22 1.32 3kloA1 LYS 161 H -0.02 0.17 0.15 -0.55 8.42 8.16 3kloA1 LYS 161 HA -0.04 0.17 0.30 -0.75 4.32 3.99 3kloA1 LYS 161 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.96 3kloA1 LYS 161 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.78 3kloA1 LYS 161 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 3kloA1 LYS 161 HG3 -0.00 0.04 0.02 -0.04 1.46 1.48 3kloA1 LYS 161 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 3kloA1 LYS 161 HD3 -0.02 -0.11 -0.01 -0.04 1.68 1.50 3kloA1 LYS 161 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3kloA1 LYS 161 HE3 0.00 0.10 -0.01 -0.04 2.99 3.04 3kloA1 ARG 162 H -0.05 0.11 -0.01 -0.55 8.46 7.96 3kloA1 ARG 162 HA -0.12 0.11 0.40 -0.75 4.34 3.97 3kloA1 ARG 162 HB2 -0.11 -0.07 0.06 -0.04 1.90 1.74 3kloA1 ARG 162 HB3 -0.56 0.04 -0.12 -0.04 1.80 1.11 3kloA1 ARG 162 HG2 -0.08 0.00 0.05 -0.04 1.67 1.61 3kloA1 ARG 162 HG3 -0.10 0.02 0.01 -0.04 1.67 1.56 3kloA1 ARG 162 HD2 -0.30 -0.01 -0.05 -0.04 3.22 2.82 3kloA1 ARG 162 HD3 -0.23 -0.02 0.01 -0.04 3.22 2.95 3kloA1 GLU 163 H -0.07 0.03 -0.51 -0.55 8.60 7.50 3kloA1 GLU 163 HA -0.07 0.01 0.17 -0.75 4.29 3.64 3kloA1 GLU 163 HB2 -0.05 0.07 0.06 -0.04 2.09 2.12 3kloA1 GLU 163 HB3 -0.04 0.05 -0.02 -0.04 1.99 1.94 3kloA1 GLU 163 HG2 0.12 0.01 -0.03 -0.04 2.34 2.39 3kloA1 GLU 163 HG3 0.06 -0.10 -0.01 -0.04 2.34 2.25 3kloA1 GLN 164 H -0.11 0.64 -0.15 -0.55 8.47 8.30 3kloA1 GLN 164 HA -0.22 -0.00 0.44 -0.75 4.36 3.82 3kloA1 GLN 164 HB2 -0.09 0.06 0.12 -0.04 2.15 2.20 3kloA1 GLN 164 HB3 -0.09 -0.03 -0.05 -0.04 2.02 1.80 3kloA1 GLN 164 HG2 -0.96 -0.02 -0.04 -0.04 2.40 1.34 3kloA1 GLN 164 HG3 -0.27 0.09 -0.15 -0.04 2.39 2.02 3kloA1 GLN 164 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3kloA1 GLN 164 HE22 -0.20 0.06 -0.02 -0.04 7.69 7.49 3kloA1 GLN 165 H -0.04 0.65 -0.05 -0.55 8.47 8.49 3kloA1 GLN 165 HA 0.02 -0.00 0.27 -0.75 4.36 3.90 3kloA1 GLN 165 HB2 -0.06 0.08 0.11 -0.04 2.15 2.24 3kloA1 GLN 165 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.92 3kloA1 GLN 165 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 3kloA1 GLN 165 HG3 -0.03 0.39 0.03 -0.04 2.39 2.74 3kloA1 GLN 165 HE21 0.00 0.01 -0.04 -0.04 6.97 6.91 3kloA1 GLN 165 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 3kloA1 ILE 166 H -0.06 0.60 -0.27 -0.55 8.25 7.97 3kloA1 ILE 166 HA -0.02 -0.00 0.29 -0.75 4.18 3.70 3kloA1 ILE 166 HB -0.05 0.08 0.03 -0.04 1.89 1.90 3kloA1 ILE 166 HG12 -0.07 -0.03 -0.07 -0.04 1.49 1.28 3kloA1 ILE 166 HG13 -0.15 0.20 -0.02 -0.04 1.21 1.20 3kloA1 ILE 166 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 3kloA1 ILE 166 HD13 -0.18 -0.04 -0.09 -0.04 0.88 0.53 3kloA1 ILE 167 H 0.04 0.60 -0.15 -0.55 8.25 8.19 3kloA1 ILE 167 HA 0.13 -0.04 0.48 -0.75 4.18 3.99 3kloA1 ILE 167 HB 0.11 0.15 0.14 -0.04 1.89 2.24 3kloA1 ILE 167 HG12 0.44 -0.03 -0.06 -0.04 1.49 1.80 3kloA1 ILE 167 HG13 0.33 -0.02 -0.06 -0.04 1.21 1.42 3kloA1 ILE 167 HG23 0.30 0.06 0.01 -0.04 0.93 1.25 3kloA1 ILE 167 HD13 0.18 -0.02 -0.07 -0.04 0.88 0.94 3kloA1 LYS 168 H 0.16 0.64 0.01 -0.55 8.42 8.67 3kloA1 LYS 168 HA 0.11 0.02 0.21 -0.75 4.32 3.90 3kloA1 LYS 168 HB2 0.08 0.12 0.04 -0.04 1.87 2.07 3kloA1 LYS 168 HB3 0.06 -0.00 -0.14 -0.04 1.79 1.66 3kloA1 LYS 168 HG2 0.12 -0.01 -0.09 -0.04 1.46 1.44 3kloA1 LYS 168 HG3 0.30 0.02 -0.09 -0.04 1.46 1.65 3kloA1 LYS 168 HD2 0.08 0.01 -0.10 -0.04 1.69 1.63 3kloA1 LYS 168 HD3 0.06 -0.00 -0.11 -0.04 1.68 1.59 3kloA1 LYS 168 HE2 0.15 0.00 -0.10 -0.04 2.99 3.00 3kloA1 LYS 168 HE3 0.30 -0.04 -0.16 -0.04 2.99 3.05 3kloA1 LEU 169 H 0.05 0.41 -0.46 -0.55 8.37 7.81 3kloA1 LEU 169 HA 0.02 0.04 0.30 -0.75 4.35 3.96 3kloA1 LEU 169 HB2 0.01 0.08 0.06 -0.04 1.64 1.76 3kloA1 LEU 169 HB3 0.00 -0.11 -0.05 -0.04 1.64 1.44 3kloA1 LEU 169 HG 0.00 0.36 0.04 -0.04 1.64 1.99 3kloA1 LEU 169 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 3kloA1 LEU 169 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 3kloA1 LEU 170 H 0.06 0.49 -0.06 -0.55 8.37 8.32 3kloA1 LEU 170 HA 0.06 0.02 0.37 -0.75 4.35 4.04 3kloA1 LEU 170 HB2 0.10 0.18 0.23 -0.04 1.64 2.11 3kloA1 LEU 170 HB3 0.13 -0.00 0.05 -0.04 1.64 1.77 3kloA1 LEU 170 HG 0.11 -0.05 -0.02 -0.04 1.64 1.63 3kloA1 LEU 170 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.91 3kloA1 LEU 170 HD23 0.08 0.01 0.02 -0.04 0.89 0.96 3kloA1 GLY 171 H 0.09 0.63 -0.24 -0.55 8.43 8.36 3kloA1 GLY 171 HA2 0.04 0.09 0.55 -0.51 4.01 4.17 3kloA1 GLY 171 HA3 0.05 -0.05 0.25 -0.51 4.01 3.75 3kloA1 SER 172 H 0.03 0.29 -0.74 -0.55 8.46 7.49 3kloA1 SER 172 HA 0.01 0.11 0.53 -0.75 4.49 4.39 3kloA1 SER 172 HB2 0.01 0.10 0.12 -0.04 3.95 4.14 3kloA1 SER 172 HB3 0.01 -0.11 0.15 -0.04 3.93 3.94 3kloA1 GLY 173 H 0.03 0.48 0.16 -0.55 8.43 8.56 3kloA1 GLY 173 HA2 0.03 0.03 0.39 -0.51 4.01 3.94 3kloA1 GLY 173 HA3 0.02 0.06 0.45 -0.51 4.01 4.03 3kloA1 ALA 174 H 0.02 0.30 -0.10 -0.55 8.40 8.08 3kloA1 ALA 174 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3kloA1 ALA 174 HB3 0.01 -0.02 -0.11 -0.04 1.41 1.24 3kloA1 SER 175 H 0.01 0.06 0.16 -0.55 8.46 8.14 3kloA1 SER 175 HA 0.03 0.21 0.61 -0.75 4.49 4.58 3kloA1 SER 175 HB2 0.02 0.19 0.14 -0.04 3.95 4.26 3kloA1 SER 175 HB3 0.01 -0.13 0.14 -0.04 3.93 3.91 3kloA1 ASN 176 H 0.03 0.20 0.14 -0.55 8.53 8.35 3kloA1 ASN 176 HA 0.02 0.14 0.51 -0.75 4.76 4.68 3kloA1 ASN 176 HB2 0.02 -0.03 0.19 -0.04 2.88 3.02 3kloA1 ASN 176 HB3 0.02 0.03 -0.01 -0.04 2.79 2.79 3kloA1 ASN 176 HD21 0.04 0.04 0.01 -0.04 7.03 7.07 3kloA1 ASN 176 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 3kloA1 ILE 177 H 0.01 0.13 -0.04 -0.55 8.25 7.81 3kloA1 ILE 177 HA 0.00 0.04 0.39 -0.75 4.18 3.86 3kloA1 ILE 177 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 3kloA1 ILE 177 HG12 0.01 0.08 0.03 -0.04 1.49 1.57 3kloA1 ILE 177 HG13 0.01 -0.04 0.06 -0.04 1.21 1.19 3kloA1 ILE 177 HG23 0.00 0.03 -0.18 -0.04 0.93 0.75 3kloA1 ILE 177 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 3kloA1 GLU 178 H 0.00 -0.01 -0.29 -0.55 8.60 7.76 3kloA1 GLU 178 HA -0.02 0.08 0.44 -0.75 4.29 4.04 3kloA1 GLU 178 HB2 0.00 -0.17 0.16 -0.04 2.09 2.04 3kloA1 GLU 178 HB3 -0.01 0.11 -0.07 -0.04 1.99 1.99 3kloA1 GLU 178 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 3kloA1 GLU 178 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.31 3kloA1 ILE 179 H -0.01 0.57 -0.30 -0.55 8.25 7.96 3kloA1 ILE 179 HA -0.04 0.05 0.37 -0.75 4.18 3.80 3kloA1 ILE 179 HB -0.00 0.12 0.19 -0.04 1.89 2.16 3kloA1 ILE 179 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.42 3kloA1 ILE 179 HG13 -0.00 -0.06 -0.13 -0.04 1.21 0.98 3kloA1 ILE 179 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 3kloA1 ILE 179 HD13 0.03 -0.00 -0.19 -0.04 0.88 0.67 3kloA1 ALA 180 H -0.02 0.62 0.01 -0.55 8.40 8.47 3kloA1 ALA 180 HA -0.03 -0.04 0.30 -0.75 4.34 3.81 3kloA1 ALA 180 HB3 -0.00 0.09 -0.03 -0.04 1.41 1.42 3kloA1 ASP 181 H -0.05 0.51 -0.32 -0.55 8.40 8.00 3kloA1 ASP 181 HA -0.06 -0.02 0.28 -0.75 4.63 4.08 3kloA1 ASP 181 HB2 -0.04 0.10 0.11 -0.04 2.71 2.83 3kloA1 ASP 181 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.65 3kloA1 LYS 182 H -0.15 0.40 -0.19 -0.55 8.42 7.93 3kloA1 LYS 182 HA -0.34 0.09 0.69 -0.75 4.32 4.00 3kloA1 LYS 182 HB2 -0.12 0.05 0.14 -0.04 1.87 1.90 3kloA1 LYS 182 HB3 -0.15 -0.03 0.01 -0.04 1.79 1.58 3kloA1 LYS 182 HG2 -0.10 -0.02 0.03 -0.04 1.46 1.32 3kloA1 LYS 182 HG3 -0.08 0.07 0.02 -0.04 1.46 1.43 3kloA1 LYS 182 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 3kloA1 LYS 182 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 3kloA1 LYS 182 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3kloA1 LYS 182 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 3kloA1 LEU 183 H -0.22 0.51 -0.13 -0.55 8.37 7.97 3kloA1 LEU 183 HA -0.25 0.16 0.75 -0.75 4.35 4.25 3kloA1 LEU 183 HB2 -0.09 -0.01 -0.03 -0.04 1.64 1.47 3kloA1 LEU 183 HB3 -0.06 -0.07 0.08 -0.04 1.64 1.55 3kloA1 LEU 183 HG -0.10 0.11 -0.07 -0.04 1.64 1.54 3kloA1 LEU 183 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.63 3kloA1 LEU 183 HD23 -0.07 0.01 -0.16 -0.04 0.89 0.63 3kloA1 PHE 184 H -0.52 0.17 -0.47 -0.55 8.34 6.97 3kloA1 PHE 184 HA 0.00 -0.02 0.29 -0.75 4.62 4.15 3kloA1 PHE 184 HB2 -0.00 0.09 0.09 -0.04 3.15 3.29 3kloA1 PHE 184 HB3 0.00 -0.08 0.11 -0.04 3.06 3.05 3kloA1 PHE 184 HD2 -0.00 -0.02 -0.11 -0.04 7.28 7.11 3kloA1 PHE 184 HE2 0.00 -0.05 0.01 -0.04 7.38 7.30 3kloA1 PHE 184 HZ 0.00 -0.05 0.02 -0.04 7.32 7.25 3kloA1 VAL 185 H 0.03 0.46 0.05 -0.55 8.24 8.22 3kloA1 VAL 185 HA 0.06 0.11 0.78 -0.75 4.13 4.33 3kloA1 VAL 185 HB -0.00 0.05 -0.27 -0.04 2.12 1.86 3kloA1 VAL 185 HG13 0.03 -0.06 -0.13 -0.04 0.97 0.76 3kloA1 VAL 185 HG23 0.04 0.06 -0.13 -0.04 0.95 0.88 3kloA1 SER 186 H 0.03 0.13 0.13 -0.55 8.46 8.21 3kloA1 SER 186 HA 0.02 0.15 0.52 -0.75 4.49 4.42 3kloA1 SER 186 HB2 0.02 0.15 0.12 -0.04 3.95 4.20 3kloA1 SER 186 HB3 0.02 -0.00 0.14 -0.04 3.93 4.04 3kloA1 GLU 187 H 0.01 0.21 0.18 -0.55 8.60 8.46 3kloA1 GLU 187 HA 0.01 0.13 0.38 -0.75 4.29 4.06 3kloA1 GLU 187 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 3kloA1 GLU 187 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 3kloA1 GLU 187 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.20 3kloA1 GLU 187 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 3kloA1 ASN 188 H 0.01 0.12 -0.07 -0.55 8.53 8.05 3kloA1 ASN 188 HA 0.00 0.10 0.44 -0.75 4.76 4.55 3kloA1 ASN 188 HB2 -0.00 -0.00 0.03 -0.04 2.88 2.86 3kloA1 ASN 188 HB3 -0.01 0.07 0.02 -0.04 2.79 2.82 3kloA1 ASN 188 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 3kloA1 ASN 188 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 3kloA1 THR 189 H 0.02 0.02 -0.59 -0.55 8.28 7.18 3kloA1 THR 189 HA 0.02 0.08 0.35 -0.75 4.39 4.08 3kloA1 THR 189 HB 0.05 0.26 0.08 -0.04 4.32 4.66 3kloA1 THR 189 HG23 0.14 0.02 -0.11 -0.04 1.22 1.22 3kloA1 VAL 190 H 0.04 0.41 -0.15 -0.55 8.24 7.98 3kloA1 VAL 190 HA 0.10 0.04 0.35 -0.75 4.13 3.87 3kloA1 VAL 190 HB 0.00 0.04 -0.01 -0.04 2.12 2.12 3kloA1 VAL 190 HG13 0.01 0.11 0.09 -0.04 0.97 1.15 3kloA1 VAL 190 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 3kloA1 LYS 191 H 0.01 0.36 -0.27 -0.55 8.42 7.98 3kloA1 LYS 191 HA -0.01 -0.01 0.35 -0.75 4.32 3.89 3kloA1 LYS 191 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 3kloA1 LYS 191 HB3 -0.01 0.18 0.11 -0.04 1.79 2.03 3kloA1 LYS 191 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 3kloA1 LYS 191 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 3kloA1 LYS 191 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 3kloA1 LYS 191 HD3 0.00 0.03 -0.01 -0.04 1.68 1.65 3kloA1 LYS 191 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3kloA1 LYS 191 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 3kloA1 THR 192 H -0.02 0.44 -0.46 -0.55 8.28 7.69 3kloA1 THR 192 HA -0.09 0.04 0.35 -0.75 4.39 3.94 3kloA1 THR 192 HB -0.14 0.13 0.11 -0.04 4.32 4.38 3kloA1 THR 192 HG23 -0.16 -0.02 -0.05 -0.04 1.22 0.95 3kloA1 HIS 193 H 0.05 0.39 -0.07 -0.55 8.41 8.24 3kloA1 HIS 193 HA -0.06 0.05 0.55 -0.75 4.63 4.41 3kloA1 HIS 193 HB2 -0.05 0.10 0.14 -0.04 3.26 3.41 3kloA1 HIS 193 HB3 -0.06 -0.05 -0.07 -0.04 3.20 2.98 3kloA1 HIS 193 HD2 -0.03 0.10 -0.20 -0.04 6.97 6.80 3kloA1 HIS 193 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 3kloA1 LEU 194 H -0.05 0.61 -0.13 -0.55 8.37 8.25 3kloA1 LEU 194 HA -0.24 -0.00 0.30 -0.75 4.35 3.65 3kloA1 LEU 194 HB2 -0.23 0.15 0.10 -0.04 1.64 1.62 3kloA1 LEU 194 HB3 -0.51 -0.05 -0.04 -0.04 1.64 0.99 3kloA1 LEU 194 HG -0.02 0.15 -0.01 -0.04 1.64 1.72 3kloA1 LEU 194 HD13 0.05 -0.03 -0.09 -0.04 0.93 0.82 3kloA1 LEU 194 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.81 3kloA1 HIS 195 H -0.21 0.41 -0.25 -0.55 8.41 7.81 3kloA1 HIS 195 HA -0.58 0.01 0.32 -0.75 4.63 3.63 3kloA1 HIS 195 HB2 -0.18 -0.01 0.09 -0.04 3.26 3.13 3kloA1 HIS 195 HB3 -0.17 0.15 0.07 -0.04 3.20 3.20 3kloA1 HIS 195 HD2 -0.09 0.02 -0.30 -0.04 6.97 6.55 3kloA1 HIS 195 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 3kloA1 ASN 196 H -0.11 0.31 -0.44 -0.55 8.53 7.73 3kloA1 ASN 196 HA -0.06 0.06 0.55 -0.75 4.76 4.55 3kloA1 ASN 196 HB2 -0.05 0.12 0.19 -0.04 2.88 3.10 3kloA1 ASN 196 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 3kloA1 ASN 196 HD21 -0.13 -0.04 -0.01 -0.04 7.03 6.81 3kloA1 ASN 196 HD22 -0.09 -0.07 0.03 -0.04 7.74 7.57 3kloA1 VAL 197 H -0.17 0.53 0.02 -0.55 8.24 8.06 3kloA1 VAL 197 HA -0.07 0.08 0.42 -0.75 4.13 3.80 3kloA1 VAL 197 HB -0.10 0.06 0.12 -0.04 2.12 2.15 3kloA1 VAL 197 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 3kloA1 VAL 197 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 3kloA1 PHE 198 H -0.26 0.56 -0.35 -0.55 8.34 7.73 3kloA1 PHE 198 HA -0.21 -0.18 0.37 -0.75 4.62 3.85 3kloA1 PHE 198 HB2 -0.25 0.16 0.03 -0.04 3.15 3.05 3kloA1 PHE 198 HB3 -0.17 0.22 0.18 -0.04 3.06 3.24 3kloA1 PHE 198 HD2 -0.12 -0.02 -0.19 -0.04 7.28 6.91 3kloA1 PHE 198 HE2 -0.01 -0.05 -0.14 -0.04 7.38 7.13 3kloA1 PHE 198 HZ 0.01 -0.08 -0.14 -0.04 7.32 7.06 3kloA1 LYS 199 H -0.07 0.39 -1.25 -0.55 8.42 6.93 3kloA1 LYS 199 HA -0.11 -0.22 0.07 -0.75 4.32 3.30 3kloA1 LYS 199 HB2 -0.07 0.01 0.01 -0.04 1.87 1.78 3kloA1 LYS 199 HB3 -0.07 -0.06 0.14 -0.04 1.79 1.75 3kloA1 LYS 199 HG2 -0.08 -0.06 -0.03 -0.04 1.46 1.25 3kloA1 LYS 199 HG3 -0.09 0.24 -0.74 -0.04 1.46 0.83 3kloA1 LYS 199 HD2 -0.15 0.17 -0.11 -0.04 1.69 1.55 3kloA1 LYS 199 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.59 3kloA1 LYS 199 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.80 3kloA1 LYS 199 HE3 -0.18 0.03 -0.04 -0.04 2.99 2.76 3kloA1 LYS 200 H -0.09 0.13 0.10 -0.55 8.42 8.00 3kloA1 LYS 200 HA -0.10 0.09 0.28 -0.75 4.32 3.84 3kloA1 LYS 200 HB2 -0.05 0.08 0.07 -0.04 1.87 1.92 3kloA1 LYS 200 HB3 -0.06 -0.00 -0.01 -0.04 1.79 1.68 3kloA1 LYS 200 HG2 -0.06 -0.01 0.05 -0.04 1.46 1.40 3kloA1 LYS 200 HG3 -0.05 0.04 0.04 -0.04 1.46 1.44 3kloA1 LYS 200 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 3kloA1 LYS 200 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 3kloA1 LYS 200 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.94 3kloA1 LYS 200 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.95 3kloA1 ILE 201 H -0.29 0.32 -0.10 -0.55 8.25 7.62 3kloA1 ILE 201 HA -0.67 -0.01 0.24 -0.75 4.18 2.98 3kloA1 ILE 201 HB -2.48 -0.01 0.02 -0.04 1.89 -0.63 3kloA1 ILE 201 HG12 -0.30 0.05 -0.11 -0.04 1.49 1.09 3kloA1 ILE 201 HG13 -0.56 -0.02 -0.69 -0.04 1.21 -0.11 3kloA1 ILE 201 HG23 -0.61 0.10 -0.02 -0.04 0.93 0.36 3kloA1 ILE 201 HD13 -0.40 0.00 -0.09 -0.04 0.88 0.35 3kloA1 ASN 202 H -0.21 0.04 -0.84 -0.55 8.53 6.97 3kloA1 ASN 202 HA -0.13 0.14 0.11 -0.75 4.76 4.12 3kloA1 ASN 202 HB2 -0.14 0.26 -0.66 -0.04 2.88 2.29 3kloA1 ASN 202 HB3 -0.11 -0.11 0.26 -0.04 2.79 2.79 3kloA1 ASN 202 HD21 -0.07 -0.05 0.07 -0.04 7.03 6.94 3kloA1 ASN 202 HD22 -0.08 -0.06 0.16 -0.04 7.74 7.72 3kloA1 ALA 203 H -0.24 0.01 -0.16 -0.55 8.40 7.46 3kloA1 ALA 203 HA -0.22 0.02 0.45 -0.75 4.34 3.84 3kloA1 ALA 203 HB3 -0.61 0.05 0.06 -0.04 1.41 0.87 3kloA1 LYS 204 H -0.15 0.16 0.21 -0.55 8.42 8.08 3kloA1 LYS 204 HA -0.13 0.13 0.45 -0.75 4.32 4.02 3kloA1 LYS 204 HB2 -0.08 -0.06 0.04 -0.04 1.87 1.73 3kloA1 LYS 204 HB3 -0.12 0.02 0.12 -0.04 1.79 1.77 3kloA1 LYS 204 HG2 -0.14 0.09 0.05 -0.04 1.46 1.42 3kloA1 LYS 204 HG3 -0.09 -0.03 0.12 -0.04 1.46 1.43 3kloA1 LYS 204 HD2 -0.15 -0.01 0.03 -0.04 1.69 1.53 3kloA1 LYS 204 HD3 -0.29 0.01 0.04 -0.04 1.68 1.40 3kloA1 LYS 204 HE2 -0.22 0.05 0.04 -0.04 2.99 2.82 3kloA1 LYS 204 HE3 -0.13 -0.04 0.05 -0.04 2.99 2.83 3kloA1 ASN 205 H -0.31 0.00 -0.36 -0.55 8.53 7.32 3kloA1 ASN 205 HA -0.19 0.23 0.38 -0.75 4.76 4.43 3kloA1 ASN 205 HB2 -0.04 -0.12 0.17 -0.04 2.88 2.85 3kloA1 ASN 205 HB3 -0.05 0.27 -0.19 -0.04 2.79 2.78 3kloA1 ASN 205 HD21 0.01 0.06 -0.08 -0.04 7.03 6.98 3kloA1 ASN 205 HD22 -0.00 0.12 -0.09 -0.04 7.74 7.72 3kloA1 ARG 206 H -0.05 0.20 0.12 -0.55 8.46 8.18 3kloA1 ARG 206 HA -0.14 0.13 0.35 -0.75 4.34 3.92 3kloA1 ARG 206 HB2 0.16 0.04 0.10 -0.04 1.90 2.16 3kloA1 ARG 206 HB3 0.05 -0.00 0.12 -0.04 1.80 1.93 3kloA1 ARG 206 HG2 0.10 -0.00 -0.10 -0.04 1.67 1.63 3kloA1 ARG 206 HG3 0.21 0.01 -0.01 -0.04 1.67 1.85 3kloA1 ARG 206 HD2 0.09 -0.03 0.00 -0.04 3.22 3.24 3kloA1 ARG 206 HD3 0.06 0.02 -0.05 -0.04 3.22 3.21 3kloA1 LEU 207 H -0.02 0.11 0.01 -0.55 8.37 7.92 3kloA1 LEU 207 HA 0.02 0.14 0.35 -0.75 4.35 4.11 3kloA1 LEU 207 HB2 0.02 0.00 0.09 -0.04 1.64 1.72 3kloA1 LEU 207 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 3kloA1 LEU 207 HG 0.05 0.04 -0.13 -0.04 1.64 1.56 3kloA1 LEU 207 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 3kloA1 LEU 207 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 3kloA1 GLN 208 H -0.07 0.01 -0.42 -0.55 8.47 7.45 3kloA1 GLN 208 HA 0.03 0.14 0.36 -0.75 4.36 4.13 3kloA1 GLN 208 HB2 -0.17 -0.06 0.04 -0.04 2.15 1.92 3kloA1 GLN 208 HB3 -0.08 0.05 -0.09 -0.04 2.02 1.87 3kloA1 GLN 208 HG2 0.04 0.09 -0.02 -0.04 2.40 2.47 3kloA1 GLN 208 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.28 3kloA1 GLN 208 HE21 0.07 -0.02 -0.09 -0.04 6.97 6.89 3kloA1 GLN 208 HE22 0.10 0.06 -0.04 -0.04 7.69 7.77 3kloA1 ALA 209 H -0.23 0.38 -0.12 -0.55 8.40 7.88 3kloA1 ALA 209 HA 0.05 -0.01 0.31 -0.75 4.34 3.94 3kloA1 ALA 209 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 3kloA1 LEU 210 H 0.03 0.76 -0.13 -0.55 8.37 8.49 3kloA1 LEU 210 HA 0.10 -0.01 0.31 -0.75 4.35 4.00 3kloA1 LEU 210 HB2 0.06 -0.04 0.02 -0.04 1.64 1.64 3kloA1 LEU 210 HB3 0.04 0.05 0.11 -0.04 1.64 1.80 3kloA1 LEU 210 HG 0.00 0.07 -0.26 -0.04 1.64 1.41 3kloA1 LEU 210 HD13 0.02 0.01 0.01 -0.04 0.93 0.94 3kloA1 LEU 210 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 3kloA1 ILE 211 H 0.05 0.50 -0.25 -0.55 8.25 8.01 3kloA1 ILE 211 HA -0.07 0.08 0.51 -0.75 4.18 3.95 3kloA1 ILE 211 HB 0.05 0.04 0.10 -0.04 1.89 2.03 3kloA1 ILE 211 HG12 -0.27 0.02 -0.02 -0.04 1.49 1.18 3kloA1 ILE 211 HG13 -0.03 0.02 0.01 -0.04 1.21 1.17 3kloA1 ILE 211 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.65 3kloA1 ILE 211 HD13 0.10 -0.04 -0.10 -0.04 0.88 0.81 3kloA1 TRP 212 H 0.24 0.53 -0.10 -0.55 7.97 8.10 3kloA1 TRP 212 HA -0.00 0.02 0.47 -0.75 4.62 4.36 3kloA1 TRP 212 HB2 -0.01 -0.02 0.02 -0.04 3.23 3.18 3kloA1 TRP 212 HB3 0.00 0.14 0.20 -0.04 3.23 3.53 3kloA1 TRP 212 HD1 0.00 -0.00 -0.05 -0.04 7.22 7.13 3kloA1 TRP 212 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.09 3kloA1 TRP 212 HE3 0.06 0.11 -0.14 -0.04 7.59 7.57 3kloA1 TRP 212 HZ2 0.04 -0.15 -0.03 -0.04 7.44 7.26 3kloA1 TRP 212 HZ3 0.14 0.02 -0.12 -0.04 7.13 7.13 3kloA1 TRP 212 HH2 0.14 -0.10 -0.14 -0.04 7.19 7.05 3kloA1 ALA 213 H 0.31 0.85 -0.01 -0.55 8.40 9.00 3kloA1 ALA 213 HA -0.08 -0.10 0.29 -0.75 4.34 3.69 3kloA1 ALA 213 HB3 0.16 0.04 0.08 -0.04 1.41 1.65 3kloA1 LYS 214 H -0.02 0.43 -0.18 -0.55 8.42 8.10 3kloA1 LYS 214 HA -0.06 0.13 0.35 -0.75 4.32 3.99 3kloA1 LYS 214 HB2 -0.08 0.06 0.11 -0.04 1.87 1.92 3kloA1 LYS 214 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 3kloA1 LYS 214 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 3kloA1 LYS 214 HG3 -0.02 0.07 0.12 -0.04 1.46 1.59 3kloA1 LYS 214 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.50 3kloA1 LYS 214 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 3kloA1 LYS 214 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.85 3kloA1 LYS 214 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 3kloA1 ASN 215 H -0.17 0.33 -0.62 -0.55 8.53 7.51 3kloA1 ASN 215 HA -0.11 0.16 0.80 -0.75 4.76 4.86 3kloA1 ASN 215 HB2 -0.08 0.06 0.04 -0.04 2.88 2.85 3kloA1 ASN 215 HB3 -0.16 -0.04 0.07 -0.04 2.79 2.61 3kloA1 ASN 215 HD21 -0.05 0.30 0.18 -0.04 7.03 7.42 3kloA1 ASN 215 HD22 -0.08 -0.11 0.06 -0.04 7.74 7.56 3kloA1 ASN 216 H -0.40 0.37 -0.02 -0.55 8.53 7.94 3kloA1 ASN 216 HA -0.39 0.26 1.05 -0.75 4.76 4.93 3kloA1 ASN 216 HB2 -1.72 0.20 -0.05 -0.04 2.88 1.27 3kloA1 ASN 216 HB3 -1.19 -0.26 0.07 -0.04 2.79 1.37 3kloA1 ASN 216 HD21 -0.26 -0.04 -0.05 -0.04 7.03 6.64 3kloA1 ASN 216 HD22 -2.43 -0.05 -0.05 -0.04 7.74 5.17 3kloA1 ILE 217 H -0.30 0.65 0.11 -0.55 8.25 8.16 3kloA1 ILE 217 HA -0.37 0.03 0.90 -0.75 4.18 3.99 3kloA1 ILE 217 HB -0.29 -0.08 -0.01 -0.04 1.89 1.47 3kloA1 ILE 217 HG12 0.03 -0.08 -0.11 -0.04 1.49 1.29 3kloA1 ILE 217 HG13 -0.13 0.08 -0.32 -0.04 1.21 0.80 3kloA1 ILE 217 HG23 -0.07 0.02 0.01 -0.04 0.93 0.84 3kloA1 ILE 217 HD13 -0.69 -0.01 -0.15 -0.04 0.88 -0.01 3kloA1 GLY 218 H -0.23 0.13 -0.02 -0.55 8.43 7.77 3kloA1 GLY 218 HA2 -0.10 0.24 0.90 -0.51 4.01 4.55 3kloA1 GLY 218 HA3 -0.10 0.12 0.15 -0.51 4.01 3.66 3kloA1 ILE 219 H -0.06 0.19 0.06 -0.55 8.25 7.88 3kloA1 ILE 219 HA -0.05 0.05 0.08 -0.75 4.18 3.50 3kloA1 ILE 219 HB -0.05 0.03 0.04 -0.04 1.89 1.87 3kloA1 ILE 219 HG12 -0.03 0.03 0.07 -0.04 1.49 1.51 3kloA1 ILE 219 HG13 -0.05 -0.05 0.13 -0.04 1.21 1.21 3kloA1 ILE 219 HG23 -0.03 0.00 0.04 -0.04 0.93 0.90 3kloA1 ILE 219 HD13 -0.03 0.02 0.04 -0.04 0.88 0.87