============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 1 0.900 -21.239 31.116 69.846 -99.200 -91.000 TYR 29 0.840 -3.325 11.082 33.013 -99.200 -91.000 PHE 52 1.000 -8.720 43.168 55.980 -99.200 -91.000 PHE 106 1.000 -3.373 26.158 24.742 -99.200 -91.000 TYR 122 0.840 -14.063 21.431 48.866 -99.200 -91.000 PHE 129 1.000 -14.668 11.237 51.110 -99.200 -91.000 PHE 132 1.000 -24.667 17.742 52.359 -99.200 -91.000 PHE 150 1.000 -11.463 36.914 48.219 -99.200 -91.000 PHE 168 1.000 -8.473 31.325 52.818 -99.200 -91.000 TYR 185 0.840 -3.911 32.055 49.490 -99.200 -91.000 TYR 194 0.840 -28.018 25.577 51.302 -99.200 -91.000 PHE 199 1.000 -18.964 23.073 60.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkrA1 HIS 0 HA 0.01 -0.09 0.17 -0.75 4.63 3.96 1xkrA1 HIS 0 HB2 0.00 -0.06 0.08 -0.04 3.26 3.24 1xkrA1 HIS 0 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 1xkrA1 HIS 0 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1xkrA1 HIS 0 HE1 -0.01 -0.03 -0.09 -0.04 7.75 7.58 1xkrA1 MET 1 H 0.10 0.05 0.09 -0.55 8.47 8.15 1xkrA1 MET 1 HA -0.09 0.16 0.66 -0.75 4.52 4.49 1xkrA1 MET 1 HB2 0.04 -0.02 0.05 -0.04 2.15 2.18 1xkrA1 MET 1 HB3 -0.01 0.01 -0.07 -0.04 2.03 1.92 1xkrA1 MET 1 HG2 0.03 0.06 -0.07 -0.04 2.63 2.62 1xkrA1 MET 1 HG3 0.05 -0.03 0.00 -0.04 2.56 2.55 1xkrA1 MET 1 HE3 0.21 -0.00 -0.13 -0.04 2.10 2.13 1xkrA1 LYS 2 H -0.12 0.22 0.08 -0.55 8.42 8.04 1xkrA1 LYS 2 HA -0.03 0.16 0.81 -0.75 4.32 4.51 1xkrA1 LYS 2 HB2 -0.14 0.05 0.08 -0.04 1.87 1.82 1xkrA1 LYS 2 HB3 -0.08 -0.02 0.14 -0.04 1.79 1.78 1xkrA1 LYS 2 HG2 -0.02 0.05 -0.05 -0.04 1.46 1.41 1xkrA1 LYS 2 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 1xkrA1 LYS 2 HD2 -0.03 -0.05 -0.15 -0.04 1.69 1.41 1xkrA1 LYS 2 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1xkrA1 LYS 2 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1xkrA1 LYS 2 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1xkrA1 ILE 3 H -0.07 0.25 -0.02 -0.55 8.25 7.86 1xkrA1 ILE 3 HA -0.35 0.16 0.95 -0.75 4.18 4.18 1xkrA1 ILE 3 HB -0.12 0.01 0.06 -0.04 1.89 1.80 1xkrA1 ILE 3 HG12 -0.69 0.07 -0.17 -0.04 1.49 0.65 1xkrA1 ILE 3 HG13 -0.17 -0.11 -0.39 -0.04 1.21 0.50 1xkrA1 ILE 3 HG23 -0.43 0.03 -0.12 -0.04 0.93 0.37 1xkrA1 ILE 3 HD13 0.04 0.00 -0.10 -0.04 0.88 0.79 1xkrA1 SER 4 H -0.17 0.17 0.13 -0.55 8.46 8.05 1xkrA1 SER 4 HA -0.04 0.21 0.62 -0.75 4.49 4.52 1xkrA1 SER 4 HB2 -0.02 -0.02 0.16 -0.04 3.95 4.03 1xkrA1 SER 4 HB3 -0.05 0.18 0.08 -0.04 3.93 4.10 1xkrA1 GLU 5 H -0.01 0.23 0.20 -0.55 8.60 8.47 1xkrA1 GLU 5 HA 0.01 0.13 0.47 -0.75 4.29 4.15 1xkrA1 GLU 5 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 1xkrA1 GLU 5 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 1xkrA1 GLU 5 HG2 0.00 -0.01 0.12 -0.04 2.34 2.41 1xkrA1 GLU 5 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 1xkrA1 ARG 6 H 0.01 0.07 -0.14 -0.55 8.46 7.85 1xkrA1 ARG 6 HA 0.03 0.11 0.38 -0.75 4.34 4.11 1xkrA1 ARG 6 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1xkrA1 ARG 6 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 1xkrA1 ARG 6 HG2 0.04 0.03 -0.20 -0.04 1.67 1.51 1xkrA1 ARG 6 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 1xkrA1 ARG 6 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 1xkrA1 ARG 6 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1xkrA1 GLN 7 H 0.01 0.04 -0.28 -0.55 8.47 7.70 1xkrA1 GLN 7 HA 0.13 0.14 0.45 -0.75 4.36 4.32 1xkrA1 GLN 7 HB2 -0.09 0.05 0.12 -0.04 2.15 2.19 1xkrA1 GLN 7 HB3 0.19 0.04 0.01 -0.04 2.02 2.22 1xkrA1 GLN 7 HG2 0.14 0.15 0.05 -0.04 2.40 2.69 1xkrA1 GLN 7 HG3 0.02 -0.10 0.03 -0.04 2.39 2.30 1xkrA1 GLN 7 HE21 -0.05 0.04 0.02 -0.04 6.97 6.94 1xkrA1 GLN 7 HE22 0.06 0.16 -0.01 -0.04 7.69 7.85 1xkrA1 LYS 8 H 0.06 0.37 -0.24 -0.55 8.42 8.04 1xkrA1 LYS 8 HA 0.16 0.04 0.39 -0.75 4.32 4.15 1xkrA1 LYS 8 HB2 0.05 0.09 0.13 -0.04 1.87 2.10 1xkrA1 LYS 8 HB3 0.08 0.00 -0.01 -0.04 1.79 1.82 1xkrA1 LYS 8 HG2 0.10 -0.05 -0.08 -0.04 1.46 1.39 1xkrA1 LYS 8 HG3 0.03 0.12 -0.06 -0.04 1.46 1.51 1xkrA1 LYS 8 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.59 1xkrA1 LYS 8 HD3 0.05 0.04 -0.02 -0.04 1.68 1.71 1xkrA1 LYS 8 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.86 1xkrA1 LYS 8 HE3 -0.01 0.08 -0.20 -0.04 2.99 2.82 1xkrA1 ASP 9 H 0.06 0.52 -0.16 -0.55 8.40 8.27 1xkrA1 ASP 9 HA 0.05 0.02 0.46 -0.75 4.63 4.40 1xkrA1 ASP 9 HB2 0.04 0.12 0.22 -0.04 2.71 3.05 1xkrA1 ASP 9 HB3 0.04 0.01 -0.04 -0.04 2.70 2.68 1xkrA1 LEU 10 H 0.09 0.43 -0.27 -0.55 8.37 8.08 1xkrA1 LEU 10 HA 0.07 0.02 0.43 -0.75 4.35 4.11 1xkrA1 LEU 10 HB2 0.10 0.11 0.20 -0.04 1.64 2.01 1xkrA1 LEU 10 HB3 0.12 0.10 0.10 -0.04 1.64 1.92 1xkrA1 LEU 10 HG 0.10 0.04 -0.00 -0.04 1.64 1.74 1xkrA1 LEU 10 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 1xkrA1 LEU 10 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 1xkrA1 LEU 11 H 0.12 0.45 -0.19 -0.55 8.37 8.20 1xkrA1 LEU 11 HA 0.08 0.04 0.36 -0.75 4.35 4.08 1xkrA1 LEU 11 HB2 0.13 0.15 0.14 -0.04 1.64 2.01 1xkrA1 LEU 11 HB3 0.11 -0.07 -0.05 -0.04 1.64 1.59 1xkrA1 LEU 11 HG 0.19 0.17 0.03 -0.04 1.64 1.99 1xkrA1 LEU 11 HD13 0.17 -0.03 -0.07 -0.04 0.93 0.95 1xkrA1 LEU 11 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1xkrA1 LYS 12 H 0.07 0.47 -0.24 -0.55 8.42 8.16 1xkrA1 LYS 12 HA 0.04 -0.00 0.34 -0.75 4.32 3.94 1xkrA1 LYS 12 HB2 0.05 -0.01 0.07 -0.04 1.87 1.94 1xkrA1 LYS 12 HB3 0.04 0.12 0.14 -0.04 1.79 2.04 1xkrA1 LYS 12 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.29 1xkrA1 LYS 12 HG3 0.02 -0.06 -0.16 -0.04 1.46 1.22 1xkrA1 LYS 12 HD2 0.02 0.25 -0.18 -0.04 1.69 1.73 1xkrA1 LYS 12 HD3 0.03 -0.12 0.00 -0.04 1.68 1.55 1xkrA1 LYS 12 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1xkrA1 LYS 12 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1xkrA1 GLU 13 H 0.04 0.63 -0.13 -0.55 8.60 8.60 1xkrA1 GLU 13 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 1xkrA1 GLU 13 HB2 0.04 0.15 0.20 -0.04 2.09 2.44 1xkrA1 GLU 13 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 1xkrA1 GLU 13 HG2 0.03 -0.07 0.04 -0.04 2.34 2.31 1xkrA1 GLU 13 HG3 0.04 0.15 0.11 -0.04 2.34 2.60 1xkrA1 ILE 14 H -0.02 0.55 -0.19 -0.55 8.25 8.05 1xkrA1 ILE 14 HA -0.41 0.01 0.37 -0.75 4.18 3.39 1xkrA1 ILE 14 HB -0.02 0.11 0.12 -0.04 1.89 2.06 1xkrA1 ILE 14 HG12 -0.25 -0.03 -0.03 -0.04 1.49 1.14 1xkrA1 ILE 14 HG13 -0.01 0.11 0.04 -0.04 1.21 1.30 1xkrA1 ILE 14 HG23 -0.24 -0.02 -0.26 -0.04 0.93 0.36 1xkrA1 ILE 14 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.77 1xkrA1 GLY 15 H 0.04 0.58 -0.18 -0.55 8.43 8.33 1xkrA1 GLY 15 HA2 0.23 -0.02 0.34 -0.51 4.01 4.05 1xkrA1 GLY 15 HA3 0.07 0.06 0.28 -0.51 4.01 3.91 1xkrA1 ASN 16 H -0.01 0.62 -0.17 -0.55 8.53 8.43 1xkrA1 ASN 16 HA -0.01 -0.04 0.45 -0.75 4.76 4.41 1xkrA1 ASN 16 HB2 -0.01 0.17 0.18 -0.04 2.88 3.18 1xkrA1 ASN 16 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.74 1xkrA1 ASN 16 HD21 0.00 0.38 0.11 -0.04 7.03 7.48 1xkrA1 ASN 16 HD22 0.01 0.19 -0.04 -0.04 7.74 7.85 1xkrA1 ILE 17 H -0.09 0.49 -0.18 -0.55 8.25 7.92 1xkrA1 ILE 17 HA -0.04 0.01 0.46 -0.75 4.18 3.86 1xkrA1 ILE 17 HB -0.37 0.12 0.20 -0.04 1.89 1.80 1xkrA1 ILE 17 HG12 -0.16 0.51 0.16 -0.04 1.49 1.96 1xkrA1 ILE 17 HG13 -0.27 -0.04 0.01 -0.04 1.21 0.87 1xkrA1 ILE 17 HG23 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1xkrA1 ILE 17 HD13 0.03 -0.04 0.01 -0.04 0.88 0.83 1xkrA1 GLY 18 H -0.09 0.59 -0.05 -0.55 8.43 8.33 1xkrA1 GLY 18 HA2 -0.03 0.04 0.34 -0.51 4.01 3.85 1xkrA1 GLY 18 HA3 0.00 0.09 0.18 -0.51 4.01 3.76 1xkrA1 ALA 19 H 0.00 0.53 -0.28 -0.55 8.40 8.11 1xkrA1 ALA 19 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 1xkrA1 ALA 19 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1xkrA1 GLY 20 H -0.01 0.54 -0.19 -0.55 8.43 8.22 1xkrA1 GLY 20 HA2 0.01 -0.01 0.55 -0.51 4.01 4.04 1xkrA1 GLY 20 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 1xkrA1 ASN 21 H 0.00 0.45 -0.17 -0.55 8.53 8.27 1xkrA1 ASN 21 HA 0.01 0.02 0.50 -0.75 4.76 4.53 1xkrA1 ASN 21 HB2 0.00 0.18 0.17 -0.04 2.88 3.19 1xkrA1 ASN 21 HB3 0.00 -0.06 0.05 -0.04 2.79 2.75 1xkrA1 ASN 21 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 1xkrA1 ASN 21 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 1xkrA1 ALA 22 H 0.00 0.45 -0.22 -0.55 8.40 8.08 1xkrA1 ALA 22 HA 0.00 0.01 0.37 -0.75 4.34 3.97 1xkrA1 ALA 22 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 1xkrA1 ALA 23 H 0.01 0.56 -0.22 -0.55 8.40 8.20 1xkrA1 ALA 23 HA 0.01 -0.06 0.27 -0.75 4.34 3.81 1xkrA1 ALA 23 HB3 0.01 0.11 0.11 -0.04 1.41 1.60 1xkrA1 THR 24 H 0.03 0.44 -0.20 -0.55 8.28 8.00 1xkrA1 THR 24 HA 0.08 0.03 0.44 -0.75 4.39 4.18 1xkrA1 THR 24 HB 0.04 0.12 0.17 -0.04 4.32 4.61 1xkrA1 THR 24 HG23 0.13 -0.02 -0.03 -0.04 1.22 1.25 1xkrA1 ALA 25 H 0.03 0.43 -0.16 -0.55 8.40 8.15 1xkrA1 ALA 25 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1xkrA1 ALA 25 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1xkrA1 ILE 26 H 0.03 0.65 -0.10 -0.55 8.25 8.27 1xkrA1 ILE 26 HA 0.03 0.00 0.48 -0.75 4.18 3.94 1xkrA1 ILE 26 HB 0.02 0.10 0.06 -0.04 1.89 2.02 1xkrA1 ILE 26 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.39 1xkrA1 ILE 26 HG13 0.01 0.10 0.02 -0.04 1.21 1.30 1xkrA1 ILE 26 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1xkrA1 ILE 26 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1xkrA1 SER 27 H 0.07 0.55 -0.20 -0.55 8.46 8.33 1xkrA1 SER 27 HA 0.02 0.05 0.43 -0.75 4.49 4.24 1xkrA1 SER 27 HB2 0.09 0.19 0.26 -0.04 3.95 4.46 1xkrA1 SER 27 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.94 1xkrA1 TYR 28 H 0.26 0.41 -0.18 -0.55 8.29 8.23 1xkrA1 TYR 28 HA 0.00 -0.00 0.44 -0.75 4.56 4.25 1xkrA1 TYR 28 HB2 0.00 0.17 0.22 -0.04 3.06 3.41 1xkrA1 TYR 28 HB3 0.00 -0.02 -0.04 -0.04 2.98 2.88 1xkrA1 TYR 28 HD2 0.00 0.14 0.04 -0.04 7.15 7.29 1xkrA1 TYR 28 HE2 0.00 -0.03 -0.00 -0.04 6.85 6.78 1xkrA1 MET 29 H 0.13 0.40 -0.12 -0.55 8.47 8.33 1xkrA1 MET 29 HA 0.08 0.01 0.40 -0.75 4.52 4.26 1xkrA1 MET 29 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 1xkrA1 MET 29 HB3 0.04 0.06 0.18 -0.04 2.03 2.27 1xkrA1 MET 29 HG2 0.03 0.03 -0.31 -0.04 2.63 2.34 1xkrA1 MET 29 HG3 0.02 -0.04 0.01 -0.04 2.56 2.52 1xkrA1 MET 29 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.00 1xkrA1 ILE 30 H 0.04 0.55 -0.11 -0.55 8.25 8.18 1xkrA1 ILE 30 HA 0.04 0.22 0.85 -0.75 4.18 4.53 1xkrA1 ILE 30 HB 0.02 -0.02 0.01 -0.04 1.89 1.86 1xkrA1 ILE 30 HG12 0.02 0.32 -0.04 -0.04 1.49 1.75 1xkrA1 ILE 30 HG13 0.01 -0.03 -0.35 -0.04 1.21 0.80 1xkrA1 ILE 30 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1xkrA1 ILE 30 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 1xkrA1 ASN 31 H 0.02 0.30 -0.34 -0.55 8.53 7.97 1xkrA1 ASN 31 HA -0.03 0.04 0.34 -0.75 4.76 4.36 1xkrA1 ASN 31 HB2 0.00 0.18 -0.03 -0.04 2.88 2.99 1xkrA1 ASN 31 HB3 -0.01 -0.11 0.20 -0.04 2.79 2.82 1xkrA1 ASN 31 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 1xkrA1 ASN 31 HD22 0.02 0.05 -0.14 -0.04 7.74 7.63 1xkrA1 LYS 32 H -0.01 0.48 0.09 -0.55 8.42 8.43 1xkrA1 LYS 32 HA -0.02 0.07 0.59 -0.75 4.32 4.22 1xkrA1 LYS 32 HB2 0.00 -0.01 -0.26 -0.04 1.87 1.56 1xkrA1 LYS 32 HB3 -0.00 -0.11 -0.08 -0.04 1.79 1.56 1xkrA1 LYS 32 HG2 -0.01 -0.09 0.09 -0.04 1.46 1.42 1xkrA1 LYS 32 HG3 -0.00 0.38 -0.43 -0.04 1.46 1.38 1xkrA1 LYS 32 HD2 0.00 0.11 -0.10 -0.04 1.69 1.66 1xkrA1 LYS 32 HD3 0.00 -0.13 -0.11 -0.04 1.68 1.41 1xkrA1 LYS 32 HE2 -0.00 0.09 -0.00 -0.04 2.99 3.03 1xkrA1 LYS 32 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1xkrA1 LYS 33 H -0.01 0.11 0.12 -0.55 8.42 8.08 1xkrA1 LYS 33 HA -0.01 0.14 0.70 -0.75 4.32 4.39 1xkrA1 LYS 33 HB2 -0.01 0.01 0.14 -0.04 1.87 1.96 1xkrA1 LYS 33 HB3 -0.01 -0.10 0.21 -0.04 1.79 1.86 1xkrA1 LYS 33 HG2 -0.00 0.08 -0.07 -0.04 1.46 1.43 1xkrA1 LYS 33 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1xkrA1 LYS 33 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1xkrA1 LYS 33 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1xkrA1 LYS 33 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1xkrA1 LYS 33 HE3 -0.00 -0.08 -0.04 -0.04 2.99 2.83 1xkrA1 VAL 34 H 0.01 0.28 0.21 -0.55 8.24 8.18 1xkrA1 VAL 34 HA -0.00 0.37 1.05 -0.75 4.13 4.80 1xkrA1 VAL 34 HB 0.00 -0.03 -0.21 -0.04 2.12 1.84 1xkrA1 VAL 34 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1xkrA1 VAL 34 HG23 -0.00 -0.02 -0.25 -0.04 0.95 0.63 1xkrA1 GLU 35 H -0.00 0.58 0.29 -0.55 8.60 8.92 1xkrA1 GLU 35 HA 0.00 0.14 0.83 -0.75 4.29 4.51 1xkrA1 GLU 35 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1xkrA1 GLU 35 HB3 -0.00 0.01 -0.00 -0.04 1.99 1.96 1xkrA1 GLU 35 HG2 0.00 0.04 -0.05 -0.04 2.34 2.30 1xkrA1 GLU 35 HG3 0.00 -0.04 -0.36 -0.04 2.34 1.90 1xkrA1 ILE 36 H -0.00 0.25 0.11 -0.55 8.25 8.06 1xkrA1 ILE 36 HA -0.02 0.41 1.06 -0.75 4.18 4.88 1xkrA1 ILE 36 HB -0.01 0.14 0.03 -0.04 1.89 2.01 1xkrA1 ILE 36 HG12 -0.02 -0.00 -0.19 -0.04 1.49 1.23 1xkrA1 ILE 36 HG13 -0.01 -0.10 -0.43 -0.04 1.21 0.63 1xkrA1 ILE 36 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 1xkrA1 ILE 36 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.61 1xkrA1 SER 37 H -0.02 0.52 0.28 -0.55 8.46 8.68 1xkrA1 SER 37 HA -0.01 0.21 0.90 -0.75 4.49 4.83 1xkrA1 SER 37 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 1xkrA1 SER 37 HB3 -0.01 0.03 -0.14 -0.04 3.93 3.77 1xkrA1 VAL 38 H -0.01 0.21 0.06 -0.55 8.24 7.95 1xkrA1 VAL 38 HA -0.03 0.38 1.01 -0.75 4.13 4.73 1xkrA1 VAL 38 HB -0.01 0.01 0.09 -0.04 2.12 2.17 1xkrA1 VAL 38 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1xkrA1 VAL 38 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 1xkrA1 PRO 39 HA 0.01 0.04 0.44 -0.51 4.44 4.42 1xkrA1 PRO 39 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 1xkrA1 PRO 39 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1xkrA1 PRO 39 HG2 0.01 -0.05 0.16 -0.04 2.03 2.11 1xkrA1 PRO 39 HG3 0.00 0.02 0.03 -0.04 2.03 2.03 1xkrA1 PRO 39 HD2 -0.03 0.52 0.37 -0.04 3.68 4.50 1xkrA1 PRO 39 HD3 -0.02 0.06 -0.03 -0.04 3.65 3.62 1xkrA1 ASN 40 H 0.02 0.22 -0.00 -0.55 8.53 8.21 1xkrA1 ASN 40 HA 0.03 0.11 0.29 -0.75 4.76 4.44 1xkrA1 ASN 40 HB2 0.04 -0.03 0.18 -0.04 2.88 3.03 1xkrA1 ASN 40 HB3 0.03 0.18 0.03 -0.04 2.79 2.99 1xkrA1 ASN 40 HD21 0.05 -0.01 -0.11 -0.04 7.03 6.92 1xkrA1 ASN 40 HD22 0.04 0.04 -0.25 -0.04 7.74 7.53 1xkrA1 VAL 41 H 0.05 0.20 0.18 -0.55 8.24 8.13 1xkrA1 VAL 41 HA 0.06 0.32 1.01 -0.75 4.13 4.77 1xkrA1 VAL 41 HB 0.08 -0.02 0.04 -0.04 2.12 2.18 1xkrA1 VAL 41 HG13 0.10 -0.00 -0.11 -0.04 0.97 0.91 1xkrA1 VAL 41 HG23 0.04 -0.02 -0.28 -0.04 0.95 0.65 1xkrA1 GLU 42 H 0.15 0.63 0.35 -0.55 8.60 9.18 1xkrA1 GLU 42 HA 0.09 0.09 0.59 -0.75 4.29 4.31 1xkrA1 GLU 42 HB2 0.07 0.01 0.07 -0.04 2.09 2.19 1xkrA1 GLU 42 HB3 0.10 0.06 -0.17 -0.04 1.99 1.94 1xkrA1 GLU 42 HG2 0.32 0.12 -0.02 -0.04 2.34 2.72 1xkrA1 GLU 42 HG3 0.12 -0.05 -0.18 -0.04 2.34 2.19 1xkrA1 ILE 43 H 0.08 0.20 0.11 -0.55 8.25 8.09 1xkrA1 ILE 43 HA 0.12 0.35 1.04 -0.75 4.18 4.93 1xkrA1 ILE 43 HB 0.08 -0.01 0.18 -0.04 1.89 2.10 1xkrA1 ILE 43 HG12 0.13 -0.04 -0.08 -0.04 1.49 1.46 1xkrA1 ILE 43 HG13 0.18 -0.01 -0.06 -0.04 1.21 1.28 1xkrA1 ILE 43 HG23 0.15 -0.00 -0.09 -0.04 0.93 0.95 1xkrA1 ILE 43 HD13 0.24 0.03 -0.16 -0.04 0.88 0.95 1xkrA1 VAL 44 H 0.08 0.48 0.21 -0.55 8.24 8.46 1xkrA1 VAL 44 HA 0.01 0.20 0.77 -0.75 4.13 4.36 1xkrA1 VAL 44 HB -0.06 0.01 -0.22 -0.04 2.12 1.81 1xkrA1 VAL 44 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.66 1xkrA1 VAL 44 HG23 -0.11 0.06 -0.13 -0.04 0.95 0.73 1xkrA1 PRO 45 HA 0.04 0.22 0.35 -0.51 4.44 4.54 1xkrA1 PRO 45 HB2 0.02 -0.06 -0.03 -0.04 2.28 2.17 1xkrA1 PRO 45 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 1xkrA1 PRO 45 HG2 -0.00 -0.06 0.04 -0.04 2.03 1.97 1xkrA1 PRO 45 HG3 0.00 0.11 0.03 -0.04 2.03 2.13 1xkrA1 PRO 45 HD2 -0.01 0.14 0.20 -0.04 3.68 3.96 1xkrA1 PRO 45 HD3 0.01 0.16 0.06 -0.04 3.65 3.84 1xkrA1 ILE 46 H 0.05 0.68 0.29 -0.55 8.25 8.73 1xkrA1 ILE 46 HA 0.07 0.05 0.38 -0.75 4.18 3.93 1xkrA1 ILE 46 HB 0.08 0.12 0.09 -0.04 1.89 2.15 1xkrA1 ILE 46 HG12 0.10 0.10 -0.26 -0.04 1.49 1.39 1xkrA1 ILE 46 HG13 0.17 -0.04 -0.24 -0.04 1.21 1.05 1xkrA1 ILE 46 HG23 0.06 0.02 0.06 -0.04 0.93 1.03 1xkrA1 ILE 46 HD13 0.23 -0.02 -0.04 -0.04 0.88 1.01 1xkrA1 SER 47 H 0.04 0.11 -0.28 -0.55 8.46 7.79 1xkrA1 SER 47 HA 0.05 0.13 0.38 -0.75 4.49 4.29 1xkrA1 SER 47 HB2 0.06 0.03 0.08 -0.04 3.95 4.08 1xkrA1 SER 47 HB3 0.05 0.05 0.04 -0.04 3.93 4.03 1xkrA1 LYS 48 H -0.01 0.50 -0.54 -0.55 8.42 7.82 1xkrA1 LYS 48 HA 0.27 0.21 0.91 -0.75 4.32 4.96 1xkrA1 LYS 48 HB2 -0.01 0.07 0.01 -0.04 1.87 1.91 1xkrA1 LYS 48 HB3 0.07 -0.01 0.09 -0.04 1.79 1.90 1xkrA1 LYS 48 HG2 0.12 0.11 -0.18 -0.04 1.46 1.47 1xkrA1 LYS 48 HG3 0.03 -0.07 -0.20 -0.04 1.46 1.19 1xkrA1 LYS 48 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 1xkrA1 LYS 48 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 1xkrA1 LYS 48 HE2 -0.16 0.01 -0.01 -0.04 2.99 2.79 1xkrA1 LYS 48 HE3 -0.16 -0.02 0.01 -0.04 2.99 2.79 1xkrA1 VAL 49 H -0.19 0.37 -0.13 -0.55 8.24 7.74 1xkrA1 VAL 49 HA -0.52 0.07 0.25 -0.75 4.13 3.18 1xkrA1 VAL 49 HB -0.77 0.08 0.06 -0.04 2.12 1.45 1xkrA1 VAL 49 HG13 -0.75 -0.01 -0.16 -0.04 0.97 0.00 1xkrA1 VAL 49 HG23 -0.17 0.03 -0.04 -0.04 0.95 0.73 1xkrA1 ILE 50 H -0.47 0.18 -0.34 -0.55 8.25 7.07 1xkrA1 ILE 50 HA -0.51 0.01 0.23 -0.75 4.18 3.16 1xkrA1 ILE 50 HB -0.29 0.00 -0.01 -0.04 1.89 1.55 1xkrA1 ILE 50 HG12 -0.28 0.01 -0.04 -0.04 1.49 1.14 1xkrA1 ILE 50 HG13 -0.46 0.05 -0.16 -0.04 1.21 0.59 1xkrA1 ILE 50 HG23 -0.90 0.03 -0.16 -0.04 0.93 -0.14 1xkrA1 ILE 50 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.63 1xkrA1 PHE 51 H -0.32 0.32 -0.55 -0.55 8.34 7.25 1xkrA1 PHE 51 HA -0.11 0.09 0.38 -0.75 4.62 4.22 1xkrA1 PHE 51 HB2 -0.14 0.16 0.05 -0.04 3.15 3.18 1xkrA1 PHE 51 HB3 -0.10 -0.01 0.07 -0.04 3.06 2.99 1xkrA1 PHE 51 HD2 -0.08 0.03 0.03 -0.04 7.28 7.22 1xkrA1 PHE 51 HE2 -0.04 0.05 0.00 -0.04 7.38 7.35 1xkrA1 PHE 51 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.21 1xkrA1 ILE 52 H -0.27 0.49 -0.35 -0.55 8.25 7.56 1xkrA1 ILE 52 HA -0.12 0.07 0.50 -0.75 4.18 3.88 1xkrA1 ILE 52 HB -0.50 0.11 0.04 -0.04 1.89 1.49 1xkrA1 ILE 52 HG12 -0.24 -0.01 -0.08 -0.04 1.49 1.13 1xkrA1 ILE 52 HG13 -0.34 0.05 -0.05 -0.04 1.21 0.83 1xkrA1 ILE 52 HG23 -0.19 -0.03 -0.10 -0.04 0.93 0.57 1xkrA1 ILE 52 HD13 -0.93 -0.03 -0.10 -0.04 0.88 -0.22 1xkrA1 ALA 53 H -0.25 0.23 -0.27 -0.55 8.40 7.55 1xkrA1 ALA 53 HA -0.14 -0.04 0.34 -0.75 4.34 3.76 1xkrA1 ALA 53 HB3 -0.12 0.02 -0.05 -0.04 1.41 1.22 1xkrA1 LYS 54 H 0.03 0.05 0.14 -0.55 8.42 8.09 1xkrA1 LYS 54 HA 0.01 0.20 0.48 -0.75 4.32 4.26 1xkrA1 LYS 54 HB2 0.05 -0.11 0.13 -0.04 1.87 1.89 1xkrA1 LYS 54 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 1xkrA1 LYS 54 HG2 0.05 0.09 0.05 -0.04 1.46 1.60 1xkrA1 LYS 54 HG3 0.09 0.00 0.09 -0.04 1.46 1.60 1xkrA1 LYS 54 HD2 0.06 -0.07 0.05 -0.04 1.69 1.69 1xkrA1 LYS 54 HD3 0.04 0.00 0.03 -0.04 1.68 1.72 1xkrA1 LYS 54 HE2 0.05 0.04 0.02 -0.04 2.99 3.07 1xkrA1 LYS 54 HE3 0.09 0.01 0.02 -0.04 2.99 3.07 1xkrA1 ASP 55 H 0.01 0.05 -0.18 -0.55 8.40 7.73 1xkrA1 ASP 55 HA 0.00 0.28 0.75 -0.75 4.63 4.91 1xkrA1 ASP 55 HB2 0.02 0.12 -0.14 -0.04 2.71 2.66 1xkrA1 ASP 55 HB3 0.02 -0.09 0.14 -0.04 2.70 2.72 1xkrA1 PRO 56 HA -0.06 0.09 0.41 -0.51 4.44 4.36 1xkrA1 PRO 56 HB2 -0.08 -0.02 0.01 -0.04 2.28 2.14 1xkrA1 PRO 56 HB3 -0.14 0.17 0.02 -0.04 2.02 2.03 1xkrA1 PRO 56 HG2 -0.02 -0.02 -0.02 -0.04 2.03 1.93 1xkrA1 PRO 56 HG3 -0.02 0.11 0.00 -0.04 2.03 2.08 1xkrA1 PRO 56 HD2 -0.01 0.10 0.17 -0.04 3.68 3.91 1xkrA1 PRO 56 HD3 -0.02 0.33 -0.03 -0.04 3.65 3.89 1xkrA1 GLU 57 H -0.00 0.09 -0.46 -0.55 8.60 7.68 1xkrA1 GLU 57 HA -0.00 0.13 0.81 -0.75 4.29 4.48 1xkrA1 GLU 57 HB2 0.00 0.02 -0.00 -0.04 2.09 2.07 1xkrA1 GLU 57 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 1xkrA1 GLU 57 HG2 -0.00 0.02 -0.08 -0.04 2.34 2.24 1xkrA1 GLU 57 HG3 -0.01 -0.04 -0.14 -0.04 2.34 2.12 1xkrA1 GLU 58 H 0.01 0.37 -0.20 -0.55 8.60 8.23 1xkrA1 GLU 58 HA 0.02 0.05 0.45 -0.75 4.29 4.06 1xkrA1 GLU 58 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 1xkrA1 GLU 58 HB3 0.04 0.05 0.13 -0.04 1.99 2.17 1xkrA1 GLU 58 HG2 0.04 0.19 -0.25 -0.04 2.34 2.28 1xkrA1 GLU 58 HG3 0.03 0.00 0.11 -0.04 2.34 2.43 1xkrA1 ILE 59 H 0.02 0.12 0.21 -0.55 8.25 8.05 1xkrA1 ILE 59 HA 0.02 0.09 0.45 -0.75 4.18 3.99 1xkrA1 ILE 59 HB 0.01 -0.07 0.13 -0.04 1.89 1.93 1xkrA1 ILE 59 HG12 0.01 0.02 0.10 -0.04 1.49 1.58 1xkrA1 ILE 59 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 1xkrA1 ILE 59 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.66 1xkrA1 ILE 59 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1xkrA1 VAL 60 H 0.02 0.71 0.31 -0.55 8.24 8.73 1xkrA1 VAL 60 HA 0.03 0.15 0.97 -0.75 4.13 4.53 1xkrA1 VAL 60 HB 0.07 0.11 -0.01 -0.04 2.12 2.25 1xkrA1 VAL 60 HG13 0.07 -0.02 -0.27 -0.04 0.97 0.71 1xkrA1 VAL 60 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 1xkrA1 VAL 61 H 0.03 0.67 0.35 -0.55 8.24 8.74 1xkrA1 VAL 61 HA 0.00 0.28 1.06 -0.75 4.13 4.71 1xkrA1 VAL 61 HB 0.01 -0.02 0.23 -0.04 2.12 2.30 1xkrA1 VAL 61 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1xkrA1 VAL 61 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 1xkrA1 GLY 62 H -0.01 0.80 0.43 -0.55 8.43 9.10 1xkrA1 GLY 62 HA2 -0.00 0.38 1.14 -0.51 4.01 5.01 1xkrA1 GLY 62 HA3 -0.04 -0.05 0.37 -0.51 4.01 3.78 1xkrA1 VAL 63 H -0.02 0.59 0.32 -0.55 8.24 8.58 1xkrA1 VAL 63 HA -0.03 0.37 1.03 -0.75 4.13 4.75 1xkrA1 VAL 63 HB -0.02 -0.08 0.18 -0.04 2.12 2.16 1xkrA1 VAL 63 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.75 1xkrA1 VAL 63 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 1xkrA1 LYS 64 H -0.03 0.68 0.32 -0.55 8.42 8.83 1xkrA1 LYS 64 HA -0.03 0.25 1.09 -0.75 4.32 4.88 1xkrA1 LYS 64 HB2 -0.05 -0.05 -0.02 -0.04 1.87 1.70 1xkrA1 LYS 64 HB3 -0.04 0.01 0.15 -0.04 1.79 1.87 1xkrA1 LYS 64 HG2 -0.03 0.04 -0.37 -0.04 1.46 1.06 1xkrA1 LYS 64 HG3 -0.04 -0.03 -0.14 -0.04 1.46 1.22 1xkrA1 LYS 64 HD2 -0.05 -0.03 -0.10 -0.04 1.69 1.47 1xkrA1 LYS 64 HD3 -0.04 0.00 -0.08 -0.04 1.68 1.53 1xkrA1 LYS 64 HE2 -0.03 0.02 -0.12 -0.04 2.99 2.82 1xkrA1 LYS 64 HE3 -0.03 -0.02 -0.14 -0.04 2.99 2.76 1xkrA1 MET 65 H -0.02 0.67 0.30 -0.55 8.47 8.88 1xkrA1 MET 65 HA -0.02 0.30 0.95 -0.75 4.52 4.99 1xkrA1 MET 65 HB2 -0.01 -0.04 -0.06 -0.04 2.15 2.00 1xkrA1 MET 65 HB3 0.00 -0.08 0.19 -0.04 2.03 2.10 1xkrA1 MET 65 HG2 -0.01 0.03 -0.20 -0.04 2.63 2.41 1xkrA1 MET 65 HG3 -0.01 0.29 0.01 -0.04 2.56 2.81 1xkrA1 MET 65 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 1xkrA1 PRO 66 HA -0.03 0.13 0.84 -0.51 4.44 4.87 1xkrA1 PRO 66 HB2 -0.03 0.03 0.04 -0.04 2.28 2.27 1xkrA1 PRO 66 HB3 -0.03 0.01 0.12 -0.04 2.02 2.07 1xkrA1 PRO 66 HG2 -0.03 -0.08 0.07 -0.04 2.03 1.96 1xkrA1 PRO 66 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1xkrA1 PRO 66 HD2 -0.02 0.35 0.11 -0.04 3.68 4.08 1xkrA1 PRO 66 HD3 -0.03 0.06 -0.11 -0.04 3.65 3.53 1xkrA1 VAL 67 H -0.06 0.68 0.34 -0.55 8.24 8.65 1xkrA1 VAL 67 HA -0.05 0.28 0.98 -0.75 4.13 4.59 1xkrA1 VAL 67 HB -0.08 0.07 -0.02 -0.04 2.12 2.05 1xkrA1 VAL 67 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.67 1xkrA1 VAL 67 HG23 -0.11 -0.02 -0.49 -0.04 0.95 0.28 1xkrA1 THR 68 H -0.07 0.61 0.32 -0.55 8.28 8.59 1xkrA1 THR 68 HA -0.13 0.13 0.84 -0.75 4.39 4.48 1xkrA1 THR 68 HB -0.06 0.02 -0.24 -0.04 4.32 4.00 1xkrA1 THR 68 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.96 1xkrA1 GLY 69 H -0.08 0.18 0.11 -0.55 8.43 8.09 1xkrA1 GLY 69 HA2 -0.02 0.01 0.32 -0.51 4.01 3.80 1xkrA1 GLY 69 HA3 -0.04 0.18 1.03 -0.51 4.01 4.68 1xkrA1 ASP 70 H -0.01 0.73 0.33 -0.55 8.40 8.91 1xkrA1 ASP 70 HA 0.06 0.06 0.47 -0.75 4.63 4.46 1xkrA1 ASP 70 HB2 0.07 0.00 0.05 -0.04 2.71 2.79 1xkrA1 ASP 70 HB3 0.18 0.05 0.06 -0.04 2.70 2.94 1xkrA1 ILE 71 H -0.20 0.18 -0.45 -0.55 8.25 7.23 1xkrA1 ILE 71 HA -0.48 0.15 0.70 -0.75 4.18 3.80 1xkrA1 ILE 71 HB -0.27 -0.02 -0.15 -0.04 1.89 1.41 1xkrA1 ILE 71 HG12 -0.86 -0.08 -0.45 -0.04 1.49 0.07 1xkrA1 ILE 71 HG13 -0.49 0.00 -0.21 -0.04 1.21 0.47 1xkrA1 ILE 71 HG23 -0.23 -0.01 -0.31 -0.04 0.93 0.33 1xkrA1 ILE 71 HD13 -0.60 0.07 -0.05 -0.04 0.88 0.25 1xkrA1 GLU 72 H -1.56 0.17 0.06 -0.55 8.60 6.73 1xkrA1 GLU 72 HA -0.31 0.33 0.86 -0.75 4.29 4.41 1xkrA1 GLU 72 HB2 -0.69 -0.06 0.10 -0.04 2.09 1.40 1xkrA1 GLU 72 HB3 -0.22 0.04 0.09 -0.04 1.99 1.86 1xkrA1 GLU 72 HG2 -0.52 0.03 -0.29 -0.04 2.34 1.52 1xkrA1 GLU 72 HG3 -0.11 0.01 -0.02 -0.04 2.34 2.19 1xkrA1 GLY 73 H -0.14 0.59 0.30 -0.55 8.43 8.64 1xkrA1 GLY 73 HA2 -0.06 0.01 0.33 -0.51 4.01 3.78 1xkrA1 GLY 73 HA3 -0.08 0.18 0.87 -0.51 4.01 4.48 1xkrA1 SER 74 H -0.02 0.60 0.29 -0.55 8.46 8.78 1xkrA1 SER 74 HA -0.03 0.18 0.67 -0.75 4.49 4.56 1xkrA1 SER 74 HB2 -0.02 -0.01 -0.14 -0.04 3.95 3.74 1xkrA1 SER 74 HB3 -0.03 0.06 -0.20 -0.04 3.93 3.72 1xkrA1 VAL 75 H -0.00 0.63 0.30 -0.55 8.24 8.61 1xkrA1 VAL 75 HA 0.01 0.27 1.12 -0.75 4.13 4.78 1xkrA1 VAL 75 HB 0.04 -0.00 0.18 -0.04 2.12 2.29 1xkrA1 VAL 75 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.84 1xkrA1 VAL 75 HG23 0.13 -0.01 -0.11 -0.04 0.95 0.93 1xkrA1 LEU 76 H -0.01 0.62 0.35 -0.55 8.37 8.78 1xkrA1 LEU 76 HA -0.02 0.32 1.20 -0.75 4.35 5.10 1xkrA1 LEU 76 HB2 -0.03 -0.01 -0.13 -0.04 1.64 1.43 1xkrA1 LEU 76 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 1xkrA1 LEU 76 HG 0.01 0.01 -0.45 -0.04 1.64 1.16 1xkrA1 LEU 76 HD13 -0.07 0.02 -0.18 -0.04 0.93 0.65 1xkrA1 LEU 76 HD23 -0.19 -0.02 -0.17 -0.04 0.89 0.47 1xkrA1 LEU 77 H -0.01 0.66 0.38 -0.55 8.37 8.84 1xkrA1 LEU 77 HA -0.01 0.26 1.04 -0.75 4.35 4.89 1xkrA1 LEU 77 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1xkrA1 LEU 77 HB3 -0.01 -0.10 0.18 -0.04 1.64 1.66 1xkrA1 LEU 77 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 1xkrA1 LEU 77 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.71 1xkrA1 LEU 77 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 1xkrA1 ILE 78 H 0.07 0.81 0.39 -0.55 8.25 8.96 1xkrA1 ILE 78 HA 0.07 0.33 1.13 -0.75 4.18 4.96 1xkrA1 ILE 78 HB 0.31 -0.03 0.16 -0.04 1.89 2.28 1xkrA1 ILE 78 HG12 0.17 -0.01 -0.41 -0.04 1.49 1.20 1xkrA1 ILE 78 HG13 0.43 -0.02 -0.14 -0.04 1.21 1.44 1xkrA1 ILE 78 HG23 0.22 -0.03 -0.18 -0.04 0.93 0.91 1xkrA1 ILE 78 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 1xkrA1 MET 79 H 0.04 0.80 0.33 -0.55 8.47 9.09 1xkrA1 MET 79 HA 0.00 0.12 1.04 -0.75 4.52 4.92 1xkrA1 MET 79 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 1xkrA1 MET 79 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.97 1xkrA1 MET 79 HG2 -0.03 0.03 -0.06 -0.04 2.63 2.53 1xkrA1 MET 79 HG3 -0.01 -0.02 -0.30 -0.04 2.56 2.19 1xkrA1 MET 79 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.98 1xkrA1 GLY 80 H 0.03 0.21 0.18 -0.55 8.43 8.30 1xkrA1 GLY 80 HA2 0.06 0.16 0.59 -0.51 4.01 4.31 1xkrA1 GLY 80 HA3 0.06 0.04 0.39 -0.51 4.01 3.99 1xkrA1 THR 81 H 0.03 0.18 0.20 -0.55 8.28 8.15 1xkrA1 THR 81 HA 0.02 0.10 0.34 -0.75 4.39 4.10 1xkrA1 THR 81 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 1xkrA1 THR 81 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 1xkrA1 THR 82 H 0.02 0.08 -0.05 -0.55 8.28 7.77 1xkrA1 THR 82 HA 0.01 0.12 0.39 -0.75 4.39 4.15 1xkrA1 THR 82 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 1xkrA1 THR 82 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 1xkrA1 VAL 83 H -0.00 0.05 -0.19 -0.55 8.24 7.54 1xkrA1 VAL 83 HA -0.01 0.08 0.38 -0.75 4.13 3.82 1xkrA1 VAL 83 HB -0.02 -0.02 0.08 -0.04 2.12 2.13 1xkrA1 VAL 83 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 1xkrA1 VAL 83 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 1xkrA1 VAL 84 H 0.00 0.56 -0.14 -0.55 8.24 8.11 1xkrA1 VAL 84 HA 0.00 0.02 0.36 -0.75 4.13 3.76 1xkrA1 VAL 84 HB 0.01 0.07 0.05 -0.04 2.12 2.21 1xkrA1 VAL 84 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1xkrA1 VAL 84 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1xkrA1 LYS 85 H 0.01 0.57 -0.11 -0.55 8.42 8.33 1xkrA1 LYS 85 HA 0.01 0.01 0.38 -0.75 4.32 3.97 1xkrA1 LYS 85 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 1xkrA1 LYS 85 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 1xkrA1 LYS 85 HG2 0.01 0.06 -0.04 -0.04 1.46 1.44 1xkrA1 LYS 85 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1xkrA1 LYS 85 HD2 0.01 -0.09 -0.09 -0.04 1.69 1.47 1xkrA1 LYS 85 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1xkrA1 LYS 85 HE2 0.01 0.32 -0.19 -0.04 2.99 3.08 1xkrA1 LYS 85 HE3 0.01 -0.18 -0.14 -0.04 2.99 2.64 1xkrA1 LYS 86 H 0.00 0.47 -0.22 -0.55 8.42 8.11 1xkrA1 LYS 86 HA 0.00 0.03 0.40 -0.75 4.32 4.01 1xkrA1 LYS 86 HB2 -0.00 0.12 0.14 -0.04 1.87 2.09 1xkrA1 LYS 86 HB3 -0.00 0.03 0.09 -0.04 1.79 1.87 1xkrA1 LYS 86 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 1xkrA1 LYS 86 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.33 1xkrA1 LYS 86 HD2 0.00 -0.01 0.03 -0.04 1.69 1.66 1xkrA1 LYS 86 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1xkrA1 LYS 86 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 1xkrA1 LYS 86 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1xkrA1 ILE 87 H 0.00 0.59 -0.03 -0.55 8.25 8.26 1xkrA1 ILE 87 HA 0.01 0.04 0.41 -0.75 4.18 3.88 1xkrA1 ILE 87 HB 0.00 0.07 0.14 -0.04 1.89 2.06 1xkrA1 ILE 87 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.41 1xkrA1 ILE 87 HG13 -0.01 0.13 0.07 -0.04 1.21 1.37 1xkrA1 ILE 87 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 1xkrA1 ILE 87 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 1xkrA1 LEU 88 H 0.02 0.60 -0.14 -0.55 8.37 8.29 1xkrA1 LEU 88 HA 0.04 -0.01 0.41 -0.75 4.35 4.04 1xkrA1 LEU 88 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 1xkrA1 LEU 88 HB3 0.04 0.02 0.10 -0.04 1.64 1.75 1xkrA1 LEU 88 HG 0.02 0.13 0.06 -0.04 1.64 1.81 1xkrA1 LEU 88 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1xkrA1 LEU 88 HD23 0.04 -0.01 0.00 -0.04 0.89 0.89 1xkrA1 GLU 89 H 0.02 0.47 -0.32 -0.55 8.60 8.22 1xkrA1 GLU 89 HA 0.01 -0.10 -0.07 -0.75 4.29 3.38 1xkrA1 GLU 89 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 1xkrA1 GLU 89 HB3 0.01 0.12 0.13 -0.04 1.99 2.21 1xkrA1 GLU 89 HG2 0.01 0.05 -0.27 -0.04 2.34 2.08 1xkrA1 GLU 89 HG3 0.01 -0.06 -0.17 -0.04 2.34 2.08 1xkrA1 ILE 90 H 0.01 0.50 -0.16 -0.55 8.25 8.06 1xkrA1 ILE 90 HA 0.01 0.03 0.36 -0.75 4.18 3.83 1xkrA1 ILE 90 HB 0.01 0.07 0.14 -0.04 1.89 2.07 1xkrA1 ILE 90 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.41 1xkrA1 ILE 90 HG13 0.01 0.09 0.05 -0.04 1.21 1.32 1xkrA1 ILE 90 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1xkrA1 ILE 90 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.72 1xkrA1 LEU 91 H 0.03 0.44 -0.15 -0.55 8.37 8.15 1xkrA1 LEU 91 HA 0.05 0.16 0.50 -0.75 4.35 4.31 1xkrA1 LEU 91 HB2 0.05 0.00 0.06 -0.04 1.64 1.71 1xkrA1 LEU 91 HB3 0.07 -0.06 0.13 -0.04 1.64 1.73 1xkrA1 LEU 91 HG 0.20 -0.02 -0.25 -0.04 1.64 1.53 1xkrA1 LEU 91 HD13 0.08 0.00 -0.00 -0.04 0.93 0.97 1xkrA1 LEU 91 HD23 0.06 -0.04 -0.07 -0.04 0.89 0.80 1xkrA1 THR 92 H 0.05 0.64 0.07 -0.55 8.28 8.49 1xkrA1 THR 92 HA 0.02 0.19 0.86 -0.75 4.39 4.70 1xkrA1 THR 92 HB 0.00 -0.08 0.15 -0.04 4.32 4.35 1xkrA1 THR 92 HG23 0.17 -0.03 -0.02 -0.04 1.22 1.30 1xkrA1 GLY 93 H 0.02 0.40 -0.23 -0.55 8.43 8.07 1xkrA1 GLY 93 HA2 0.00 0.11 0.34 -0.51 4.01 3.96 1xkrA1 GLY 93 HA3 -0.00 0.04 0.54 -0.51 4.01 4.07 1xkrA1 ARG 94 H 0.01 0.17 -0.35 -0.55 8.46 7.74 1xkrA1 ARG 94 HA 0.00 0.11 0.80 -0.75 4.34 4.50 1xkrA1 ARG 94 HB2 -0.00 0.08 -0.30 -0.04 1.90 1.64 1xkrA1 ARG 94 HB3 0.00 -0.06 -0.09 -0.04 1.80 1.61 1xkrA1 ARG 94 HG2 0.01 0.00 -0.30 -0.04 1.67 1.33 1xkrA1 ARG 94 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 1xkrA1 ARG 94 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.12 1xkrA1 ARG 94 HD3 0.00 -0.06 -0.13 -0.04 3.22 2.99 1xkrA1 ALA 95 H 0.01 0.18 0.07 -0.55 8.40 8.11 1xkrA1 ALA 95 HA 0.01 0.15 0.72 -0.75 4.34 4.47 1xkrA1 ALA 95 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1xkrA1 PRO 96 HA 0.01 0.02 0.41 -0.51 4.44 4.37 1xkrA1 PRO 96 HB2 0.01 0.16 0.02 -0.04 2.28 2.43 1xkrA1 PRO 96 HB3 0.02 -0.01 0.07 -0.04 2.02 2.05 1xkrA1 PRO 96 HG2 0.01 -0.01 -0.08 -0.04 2.03 1.91 1xkrA1 PRO 96 HG3 0.02 -0.01 -0.00 -0.04 2.03 2.00 1xkrA1 PRO 96 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1xkrA1 PRO 96 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 1xkrA1 ASP 97 H 0.01 0.09 0.16 -0.55 8.40 8.11 1xkrA1 ASP 97 HA 0.01 0.16 0.53 -0.75 4.63 4.57 1xkrA1 ASP 97 HB2 0.01 -0.06 0.11 -0.04 2.71 2.72 1xkrA1 ASP 97 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 1xkrA1 ASN 98 H 0.01 0.11 -0.02 -0.55 8.53 8.08 1xkrA1 ASN 98 HA 0.01 0.23 0.76 -0.75 4.76 5.00 1xkrA1 ASN 98 HB2 0.01 -0.08 0.10 -0.04 2.88 2.86 1xkrA1 ASN 98 HB3 0.01 0.12 -0.09 -0.04 2.79 2.79 1xkrA1 ASN 98 HD21 0.01 0.07 -0.04 -0.04 7.03 7.03 1xkrA1 ASN 98 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1xkrA1 LEU 99 H 0.01 0.19 0.09 -0.55 8.37 8.12 1xkrA1 LEU 99 HA 0.01 0.21 0.67 -0.75 4.35 4.49 1xkrA1 LEU 99 HB2 0.01 0.00 -0.06 -0.04 1.64 1.55 1xkrA1 LEU 99 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 1xkrA1 LEU 99 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 1xkrA1 LEU 99 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 1xkrA1 LEU 99 HD23 0.01 0.02 -0.22 -0.04 0.89 0.66 1xkrA1 LEU 100 H 0.01 -0.01 -0.21 -0.55 8.37 7.61 1xkrA1 LEU 100 HA 0.00 0.17 0.41 -0.75 4.35 4.18 1xkrA1 LEU 100 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.58 1xkrA1 LEU 100 HB3 0.00 0.08 0.02 -0.04 1.64 1.71 1xkrA1 LEU 100 HG 0.01 -0.16 0.03 -0.04 1.64 1.48 1xkrA1 LEU 100 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1xkrA1 LEU 100 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 1xkrA1 ASN 101 H 0.01 0.06 -0.37 -0.55 8.53 7.68 1xkrA1 ASN 101 HA 0.01 0.29 0.83 -0.75 4.76 5.13 1xkrA1 ASN 101 HB2 0.01 -0.10 -0.05 -0.04 2.88 2.70 1xkrA1 ASN 101 HB3 0.01 -0.00 0.15 -0.04 2.79 2.91 1xkrA1 ASN 101 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 1xkrA1 ASN 101 HD22 0.01 0.48 -0.10 -0.04 7.74 8.09 1xkrA1 LEU 102 H 0.01 0.22 -0.26 -0.55 8.37 7.79 1xkrA1 LEU 102 HA 0.02 0.01 0.41 -0.75 4.35 4.03 1xkrA1 LEU 102 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 1xkrA1 LEU 102 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 1xkrA1 LEU 102 HG 0.01 0.12 -0.04 -0.04 1.64 1.70 1xkrA1 LEU 102 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1xkrA1 LEU 102 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1xkrA1 ASP 103 H 0.04 0.07 0.18 -0.55 8.40 8.15 1xkrA1 ASP 103 HA 0.03 0.19 0.48 -0.75 4.63 4.57 1xkrA1 ASP 103 HB2 0.05 -0.03 0.19 -0.04 2.71 2.88 1xkrA1 ASP 103 HB3 0.03 0.13 0.16 -0.04 2.70 2.98 1xkrA1 GLU 104 H 0.05 0.19 0.17 -0.55 8.60 8.46 1xkrA1 GLU 104 HA 0.02 0.14 0.40 -0.75 4.29 4.10 1xkrA1 GLU 104 HB2 0.06 -0.02 0.15 -0.04 2.09 2.24 1xkrA1 GLU 104 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 1xkrA1 GLU 104 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 1xkrA1 GLU 104 HG3 0.02 -0.00 0.09 -0.04 2.34 2.41 1xkrA1 PHE 105 H 0.20 0.08 -0.14 -0.55 8.34 7.92 1xkrA1 PHE 105 HA -0.00 0.13 0.38 -0.75 4.62 4.37 1xkrA1 PHE 105 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 1xkrA1 PHE 105 HB3 0.00 -0.04 0.06 -0.04 3.06 3.04 1xkrA1 PHE 105 HD2 0.00 -0.03 -0.12 -0.04 7.28 7.08 1xkrA1 PHE 105 HE2 0.00 0.05 -0.05 -0.04 7.38 7.34 1xkrA1 PHE 105 HZ 0.00 0.08 -0.02 -0.04 7.32 7.35 1xkrA1 SER 106 H 0.17 0.07 -0.21 -0.55 8.46 7.95 1xkrA1 SER 106 HA 0.07 0.12 0.40 -0.75 4.49 4.32 1xkrA1 SER 106 HB2 0.06 -0.01 0.06 -0.04 3.95 4.03 1xkrA1 SER 106 HB3 0.05 0.04 0.01 -0.04 3.93 3.98 1xkrA1 ALA 107 H 0.02 0.49 -0.26 -0.55 8.40 8.11 1xkrA1 ALA 107 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1xkrA1 ALA 107 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1xkrA1 SER 108 H -0.07 0.55 -0.20 -0.55 8.46 8.19 1xkrA1 SER 108 HA -0.07 0.01 0.39 -0.75 4.49 4.07 1xkrA1 SER 108 HB2 -0.22 0.12 0.16 -0.04 3.95 3.98 1xkrA1 SER 108 HB3 -0.15 -0.03 0.02 -0.04 3.93 3.74 1xkrA1 ALA 109 H -0.19 0.43 -0.24 -0.55 8.40 7.85 1xkrA1 ALA 109 HA -0.16 0.05 0.40 -0.75 4.34 3.87 1xkrA1 ALA 109 HB3 -0.15 0.04 0.08 -0.04 1.41 1.34 1xkrA1 LEU 110 H -0.05 0.61 -0.12 -0.55 8.37 8.26 1xkrA1 LEU 110 HA -0.03 0.00 0.39 -0.75 4.35 3.96 1xkrA1 LEU 110 HB2 -0.02 0.16 0.19 -0.04 1.64 1.93 1xkrA1 LEU 110 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.48 1xkrA1 LEU 110 HG -0.01 -0.07 -0.00 -0.04 1.64 1.52 1xkrA1 LEU 110 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1xkrA1 LEU 110 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1xkrA1 ARG 111 H -0.05 0.57 -0.22 -0.55 8.46 8.21 1xkrA1 ARG 111 HA -0.03 -0.02 0.35 -0.75 4.34 3.89 1xkrA1 ARG 111 HB2 -0.04 0.04 0.08 -0.04 1.90 1.94 1xkrA1 ARG 111 HB3 -0.05 0.15 0.15 -0.04 1.80 2.01 1xkrA1 ARG 111 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.42 1xkrA1 ARG 111 HG3 -0.03 -0.08 -0.10 -0.04 1.67 1.41 1xkrA1 ARG 111 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1xkrA1 ARG 111 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1xkrA1 GLU 112 H -0.06 0.58 -0.19 -0.55 8.60 8.38 1xkrA1 GLU 112 HA -0.04 0.01 0.43 -0.75 4.29 3.93 1xkrA1 GLU 112 HB2 -0.07 0.03 0.11 -0.04 2.09 2.12 1xkrA1 GLU 112 HB3 -0.07 0.13 0.15 -0.04 1.99 2.16 1xkrA1 GLU 112 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 1xkrA1 GLU 112 HG3 -0.04 -0.01 -0.17 -0.04 2.34 2.08 1xkrA1 ILE 113 H -0.04 0.53 -0.20 -0.55 8.25 7.99 1xkrA1 ILE 113 HA -0.02 0.03 0.41 -0.75 4.18 3.84 1xkrA1 ILE 113 HB -0.02 0.15 0.16 -0.04 1.89 2.13 1xkrA1 ILE 113 HG12 -0.01 -0.05 -0.05 -0.04 1.49 1.34 1xkrA1 ILE 113 HG13 -0.01 -0.04 -0.01 -0.04 1.21 1.11 1xkrA1 ILE 113 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1xkrA1 ILE 113 HD13 -0.02 0.15 -0.03 -0.04 0.88 0.94 1xkrA1 GLY 114 H -0.02 0.51 -0.27 -0.55 8.43 8.10 1xkrA1 GLY 114 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.83 1xkrA1 GLY 114 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 1xkrA1 ASN 115 H -0.02 0.50 -0.18 -0.55 8.53 8.28 1xkrA1 ASN 115 HA -0.01 0.00 0.37 -0.75 4.76 4.36 1xkrA1 ASN 115 HB2 -0.02 0.06 0.12 -0.04 2.88 3.00 1xkrA1 ASN 115 HB3 -0.02 0.14 0.17 -0.04 2.79 3.04 1xkrA1 ASN 115 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1xkrA1 ASN 115 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 1xkrA1 ILE 116 H -0.02 0.56 -0.23 -0.55 8.25 8.02 1xkrA1 ILE 116 HA -0.01 0.02 0.43 -0.75 4.18 3.86 1xkrA1 ILE 116 HB -0.01 0.11 0.16 -0.04 1.89 2.11 1xkrA1 ILE 116 HG12 -0.02 -0.05 -0.00 -0.04 1.49 1.38 1xkrA1 ILE 116 HG13 -0.02 0.10 0.05 -0.04 1.21 1.30 1xkrA1 ILE 116 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.78 1xkrA1 ILE 116 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.68 1xkrA1 MET 117 H -0.01 0.62 -0.05 -0.55 8.47 8.48 1xkrA1 MET 117 HA 0.00 0.01 0.32 -0.75 4.52 4.09 1xkrA1 MET 117 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 1xkrA1 MET 117 HB3 -0.03 -0.06 -0.07 -0.04 2.03 1.83 1xkrA1 MET 117 HG2 -0.02 0.30 0.04 -0.04 2.63 2.91 1xkrA1 MET 117 HG3 -0.03 -0.08 -0.09 -0.04 2.56 2.32 1xkrA1 MET 117 HE3 -0.04 -0.01 -0.11 -0.04 2.10 1.90 1xkrA1 CYS 118 H 0.00 0.76 -0.09 -0.55 8.50 8.63 1xkrA1 CYS 118 HA 0.06 -0.01 0.38 -0.75 4.58 4.26 1xkrA1 CYS 118 HB2 0.01 0.11 0.09 -0.04 2.97 3.13 1xkrA1 CYS 118 HB3 0.02 -0.04 0.00 -0.04 2.97 2.91 1xkrA1 GLY 119 H 0.01 0.62 -0.14 -0.55 8.43 8.38 1xkrA1 GLY 119 HA2 0.01 -0.01 0.33 -0.51 4.01 3.82 1xkrA1 GLY 119 HA3 0.00 0.15 0.33 -0.51 4.01 3.98 1xkrA1 THR 120 H 0.02 0.66 -0.11 -0.55 8.28 8.30 1xkrA1 THR 120 HA -0.00 0.00 0.45 -0.75 4.39 4.08 1xkrA1 THR 120 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 1xkrA1 THR 120 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 1xkrA1 TYR 121 H 0.12 0.40 -0.41 -0.55 8.29 7.84 1xkrA1 TYR 121 HA -0.05 -0.00 0.44 -0.75 4.56 4.19 1xkrA1 TYR 121 HB2 -0.04 0.04 0.05 -0.04 3.06 3.06 1xkrA1 TYR 121 HB3 -0.03 0.16 0.13 -0.04 2.98 3.20 1xkrA1 TYR 121 HD2 -0.05 0.03 -0.10 -0.04 7.15 7.00 1xkrA1 TYR 121 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.65 1xkrA1 VAL 122 H 0.03 0.64 -0.04 -0.55 8.24 8.33 1xkrA1 VAL 122 HA -0.21 -0.03 0.33 -0.75 4.13 3.46 1xkrA1 VAL 122 HB -0.02 0.12 0.10 -0.04 2.12 2.29 1xkrA1 VAL 122 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1xkrA1 VAL 122 HG23 0.04 0.05 -0.04 -0.04 0.95 0.96 1xkrA1 SER 123 H -0.05 0.60 -0.20 -0.55 8.46 8.26 1xkrA1 SER 123 HA -0.01 0.01 0.37 -0.75 4.49 4.11 1xkrA1 SER 123 HB2 -0.01 0.07 0.11 -0.04 3.95 4.08 1xkrA1 SER 123 HB3 -0.02 0.09 0.12 -0.04 3.93 4.08 1xkrA1 ALA 124 H -0.12 0.46 -0.25 -0.55 8.40 7.93 1xkrA1 ALA 124 HA -0.00 -0.00 0.46 -0.75 4.34 4.04 1xkrA1 ALA 124 HB3 -0.32 0.02 0.14 -0.04 1.41 1.21 1xkrA1 LEU 125 H -0.38 0.65 -0.06 -0.55 8.37 8.04 1xkrA1 LEU 125 HA -0.13 -0.01 0.32 -0.75 4.35 3.79 1xkrA1 LEU 125 HB2 -0.70 0.02 0.03 -0.04 1.64 0.95 1xkrA1 LEU 125 HB3 -0.26 0.07 0.07 -0.04 1.64 1.48 1xkrA1 LEU 125 HG 0.05 0.01 -0.25 -0.04 1.64 1.41 1xkrA1 LEU 125 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 1xkrA1 LEU 125 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.65 1xkrA1 ALA 126 H -0.04 0.69 -0.16 -0.55 8.40 8.34 1xkrA1 ALA 126 HA 0.21 -0.08 0.31 -0.75 4.34 4.02 1xkrA1 ALA 126 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 1xkrA1 ASP 127 H 0.09 0.59 -0.01 -0.55 8.40 8.51 1xkrA1 ASP 127 HA 0.02 0.02 0.41 -0.75 4.63 4.33 1xkrA1 ASP 127 HB2 0.23 0.09 0.19 -0.04 2.71 3.19 1xkrA1 ASP 127 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 1xkrA1 PHE 128 H 0.43 0.64 -0.07 -0.55 8.34 8.78 1xkrA1 PHE 128 HA -0.04 0.02 0.41 -0.75 4.62 4.25 1xkrA1 PHE 128 HB2 -0.03 0.17 0.12 -0.04 3.15 3.38 1xkrA1 PHE 128 HB3 -0.02 -0.06 0.05 -0.04 3.06 2.99 1xkrA1 PHE 128 HD2 -0.02 0.03 0.08 -0.04 7.28 7.34 1xkrA1 PHE 128 HE2 -0.01 -0.03 -0.00 -0.04 7.38 7.30 1xkrA1 PHE 128 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.24 1xkrA1 LEU 129 H 0.06 0.37 -0.32 -0.55 8.37 7.93 1xkrA1 LEU 129 HA -0.09 0.20 0.90 -0.75 4.35 4.61 1xkrA1 LEU 129 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1xkrA1 LEU 129 HB3 -0.24 -0.05 0.13 -0.04 1.64 1.44 1xkrA1 LEU 129 HG 0.09 -0.02 -0.15 -0.04 1.64 1.53 1xkrA1 LEU 129 HD13 0.15 -0.00 -0.03 -0.04 0.93 1.01 1xkrA1 LEU 129 HD23 0.05 0.03 -0.18 -0.04 0.89 0.75 1xkrA1 GLY 130 H -0.10 0.31 -0.17 -0.55 8.43 7.93 1xkrA1 GLY 130 HA2 -0.10 0.01 0.31 -0.51 4.01 3.72 1xkrA1 GLY 130 HA3 -0.21 0.01 0.48 -0.51 4.01 3.79 1xkrA1 PHE 131 H 0.02 0.65 0.12 -0.55 8.34 8.57 1xkrA1 PHE 131 HA 0.01 0.17 0.86 -0.75 4.62 4.91 1xkrA1 PHE 131 HB2 -0.01 -0.02 -0.06 -0.04 3.15 3.02 1xkrA1 PHE 131 HB3 -0.00 -0.09 -0.22 -0.04 3.06 2.70 1xkrA1 PHE 131 HD2 0.01 -0.01 -0.13 -0.04 7.28 7.10 1xkrA1 PHE 131 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.24 1xkrA1 PHE 131 HZ 0.02 0.08 -0.31 -0.04 7.32 7.08 1xkrA1 LYS 132 H 0.19 0.16 0.13 -0.55 8.42 8.34 1xkrA1 LYS 132 HA 0.05 0.15 0.66 -0.75 4.32 4.44 1xkrA1 LYS 132 HB2 0.06 -0.08 0.24 -0.04 1.87 2.05 1xkrA1 LYS 132 HB3 0.03 0.01 0.05 -0.04 1.79 1.85 1xkrA1 LYS 132 HG2 0.06 0.05 -0.04 -0.04 1.46 1.48 1xkrA1 LYS 132 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1xkrA1 LYS 132 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 1xkrA1 LYS 132 HD3 0.03 0.07 -0.08 -0.04 1.68 1.65 1xkrA1 LYS 132 HE2 0.02 0.06 -0.09 -0.04 2.99 2.94 1xkrA1 LYS 132 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1xkrA1 ILE 133 H 0.03 0.28 0.05 -0.55 8.25 8.06 1xkrA1 ILE 133 HA -0.03 0.21 1.15 -0.75 4.18 4.75 1xkrA1 ILE 133 HB -0.01 0.01 0.01 -0.04 1.89 1.85 1xkrA1 ILE 133 HG12 -0.10 -0.06 -0.26 -0.04 1.49 1.03 1xkrA1 ILE 133 HG13 0.06 -0.11 -0.65 -0.04 1.21 0.47 1xkrA1 ILE 133 HG23 -0.07 0.05 -0.17 -0.04 0.93 0.70 1xkrA1 ILE 133 HD13 -0.06 0.02 -0.19 -0.04 0.88 0.61 1xkrA1 ASP 134 H -0.03 0.58 0.30 -0.55 8.40 8.70 1xkrA1 ASP 134 HA -0.02 0.11 0.70 -0.75 4.63 4.67 1xkrA1 ASP 134 HB2 -0.03 -0.03 0.02 -0.04 2.71 2.64 1xkrA1 ASP 134 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 1xkrA1 THR 135 H -0.02 0.18 0.19 -0.55 8.28 8.08 1xkrA1 THR 135 HA -0.03 0.28 1.09 -0.75 4.39 4.98 1xkrA1 THR 135 HB -0.02 0.12 0.03 -0.04 4.32 4.42 1xkrA1 THR 135 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.98 1xkrA1 LEU 136 H -0.02 0.62 0.19 -0.55 8.37 8.61 1xkrA1 LEU 136 HA -0.02 0.11 0.78 -0.75 4.35 4.47 1xkrA1 LEU 136 HB2 -0.02 0.02 0.08 -0.04 1.64 1.67 1xkrA1 LEU 136 HB3 -0.02 0.02 0.12 -0.04 1.64 1.72 1xkrA1 LEU 136 HG -0.03 -0.03 -0.28 -0.04 1.64 1.26 1xkrA1 LEU 136 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.78 1xkrA1 LEU 136 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1xkrA1 PRO 137 HA -0.02 0.08 0.47 -0.51 4.44 4.47 1xkrA1 PRO 137 HB2 -0.02 0.10 0.03 -0.04 2.28 2.35 1xkrA1 PRO 137 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.08 1xkrA1 PRO 137 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 1xkrA1 PRO 137 HG3 -0.02 0.01 0.09 -0.04 2.03 2.07 1xkrA1 PRO 137 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 1xkrA1 PRO 137 HD3 -0.02 0.12 0.17 -0.04 3.65 3.88 1xkrA1 PRO 138 HA -0.02 0.29 0.63 -0.51 4.44 4.83 1xkrA1 PRO 138 HB2 -0.02 -0.03 -0.07 -0.04 2.28 2.11 1xkrA1 PRO 138 HB3 -0.02 0.00 0.00 -0.04 2.02 1.96 1xkrA1 PRO 138 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.01 1xkrA1 PRO 138 HG3 -0.02 0.01 0.05 -0.04 2.03 2.02 1xkrA1 PRO 138 HD2 -0.02 0.03 0.24 -0.04 3.68 3.88 1xkrA1 PRO 138 HD3 -0.02 0.16 0.17 -0.04 3.65 3.92 1xkrA1 GLN 139 H -0.02 0.64 0.37 -0.55 8.47 8.90 1xkrA1 GLN 139 HA -0.02 0.13 0.94 -0.75 4.36 4.65 1xkrA1 GLN 139 HB2 -0.03 -0.09 0.22 -0.04 2.15 2.21 1xkrA1 GLN 139 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.95 1xkrA1 GLN 139 HG2 -0.02 -0.01 -0.05 -0.04 2.40 2.27 1xkrA1 GLN 139 HG3 -0.02 0.23 -0.12 -0.04 2.39 2.43 1xkrA1 GLN 139 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.83 1xkrA1 GLN 139 HE22 -0.02 0.08 -0.03 -0.04 7.69 7.68 1xkrA1 LEU 140 H -0.02 0.18 0.15 -0.55 8.37 8.13 1xkrA1 LEU 140 HA -0.02 0.29 1.00 -0.75 4.35 4.86 1xkrA1 LEU 140 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.58 1xkrA1 LEU 140 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.69 1xkrA1 LEU 140 HG -0.02 0.04 -0.03 -0.04 1.64 1.58 1xkrA1 LEU 140 HD13 -0.01 -0.02 -0.23 -0.04 0.93 0.62 1xkrA1 LEU 140 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 1xkrA1 VAL 141 H -0.02 0.70 0.43 -0.55 8.24 8.79 1xkrA1 VAL 141 HA -0.02 0.16 0.82 -0.75 4.13 4.34 1xkrA1 VAL 141 HB -0.04 0.06 -0.15 -0.04 2.12 1.96 1xkrA1 VAL 141 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.88 1xkrA1 VAL 141 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 1xkrA1 ILE 142 H -0.01 0.26 0.13 -0.55 8.25 8.08 1xkrA1 ILE 142 HA -0.00 0.35 1.03 -0.75 4.18 4.79 1xkrA1 ILE 142 HB -0.00 -0.01 0.18 -0.04 1.89 2.02 1xkrA1 ILE 142 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.41 1xkrA1 ILE 142 HG13 -0.01 -0.11 -0.32 -0.04 1.21 0.74 1xkrA1 ILE 142 HG23 0.00 0.06 -0.14 -0.04 0.93 0.81 1xkrA1 ILE 142 HD13 0.00 0.05 -0.01 -0.04 0.88 0.88 1xkrA1 ASP 143 H -0.00 0.58 0.23 -0.55 8.40 8.66 1xkrA1 ASP 143 HA -0.00 0.09 0.49 -0.75 4.63 4.45 1xkrA1 ASP 143 HB2 -0.02 0.04 -0.45 -0.04 2.71 2.24 1xkrA1 ASP 143 HB3 -0.02 0.02 -0.16 -0.04 2.70 2.50 1xkrA1 MET 144 H 0.00 0.15 0.15 -0.55 8.47 8.22 1xkrA1 MET 144 HA 0.01 0.21 0.37 -0.75 4.52 4.36 1xkrA1 MET 144 HB2 0.00 0.06 0.13 -0.04 2.15 2.30 1xkrA1 MET 144 HB3 0.00 -0.14 0.13 -0.04 2.03 1.99 1xkrA1 MET 144 HG2 0.01 -0.11 0.04 -0.04 2.63 2.53 1xkrA1 MET 144 HG3 0.01 0.22 -0.11 -0.04 2.56 2.64 1xkrA1 MET 144 HE3 0.00 0.02 0.04 -0.04 2.10 2.12 1xkrA1 ILE 145 H 0.04 0.66 0.20 -0.55 8.25 8.60 1xkrA1 ILE 145 HA 0.08 0.03 0.33 -0.75 4.18 3.87 1xkrA1 ILE 145 HB 0.09 0.04 0.10 -0.04 1.89 2.08 1xkrA1 ILE 145 HG12 0.27 -0.01 -0.10 -0.04 1.49 1.61 1xkrA1 ILE 145 HG13 0.33 -0.03 0.01 -0.04 1.21 1.49 1xkrA1 ILE 145 HG23 0.02 0.02 -0.00 -0.04 0.93 0.93 1xkrA1 ILE 145 HD13 0.11 0.00 -0.07 -0.04 0.88 0.89 1xkrA1 SER 146 H 0.02 0.31 -0.14 -0.55 8.46 8.11 1xkrA1 SER 146 HA 0.03 0.04 0.33 -0.75 4.49 4.13 1xkrA1 SER 146 HB2 -0.03 -0.00 0.01 -0.04 3.95 3.88 1xkrA1 SER 146 HB3 -0.04 0.16 0.12 -0.04 3.93 4.13 1xkrA1 ALA 147 H 0.01 0.18 -0.30 -0.55 8.40 7.74 1xkrA1 ALA 147 HA -0.00 0.06 0.41 -0.75 4.34 4.06 1xkrA1 ALA 147 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1xkrA1 ILE 148 H -0.02 0.41 -0.22 -0.55 8.25 7.86 1xkrA1 ILE 148 HA -0.13 0.04 0.34 -0.75 4.18 3.69 1xkrA1 ILE 148 HB -0.17 0.12 0.06 -0.04 1.89 1.86 1xkrA1 ILE 148 HG12 -0.09 -0.01 -0.12 -0.04 1.49 1.23 1xkrA1 ILE 148 HG13 -0.05 0.07 -0.17 -0.04 1.21 1.01 1xkrA1 ILE 148 HG23 -0.45 -0.00 -0.18 -0.04 0.93 0.25 1xkrA1 ILE 148 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.58 1xkrA1 PHE 149 H 0.07 0.50 -0.18 -0.55 8.34 8.18 1xkrA1 PHE 149 HA -0.02 0.05 0.45 -0.75 4.62 4.34 1xkrA1 PHE 149 HB2 -0.08 0.09 0.06 -0.04 3.15 3.17 1xkrA1 PHE 149 HB3 -0.07 -0.00 0.02 -0.04 3.06 2.97 1xkrA1 PHE 149 HD2 -0.04 0.15 -0.02 -0.04 7.28 7.33 1xkrA1 PHE 149 HE2 0.02 -0.00 -0.11 -0.04 7.38 7.25 1xkrA1 PHE 149 HZ 0.08 0.02 -0.16 -0.04 7.32 7.21 1xkrA1 ALA 150 H 0.03 0.38 -0.33 -0.55 8.40 7.94 1xkrA1 ALA 150 HA 0.03 0.04 0.44 -0.75 4.34 4.09 1xkrA1 ALA 150 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1xkrA1 GLU 151 H -0.03 0.54 -0.10 -0.55 8.60 8.46 1xkrA1 GLU 151 HA -0.01 0.03 0.37 -0.75 4.29 3.92 1xkrA1 GLU 151 HB2 -0.06 0.13 0.14 -0.04 2.09 2.25 1xkrA1 GLU 151 HB3 -0.04 -0.02 -0.00 -0.04 1.99 1.89 1xkrA1 GLU 151 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 1xkrA1 GLU 151 HG3 -0.02 0.08 0.08 -0.04 2.34 2.44 1xkrA1 ALA 152 H -0.07 0.46 -0.19 -0.55 8.40 8.04 1xkrA1 ALA 152 HA -0.04 0.04 0.35 -0.75 4.34 3.94 1xkrA1 ALA 152 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 1xkrA1 SER 153 H 0.04 0.58 -0.29 -0.55 8.46 8.24 1xkrA1 SER 153 HA 0.05 -0.03 0.35 -0.75 4.49 4.11 1xkrA1 SER 153 HB2 0.05 0.13 0.15 -0.04 3.95 4.24 1xkrA1 SER 153 HB3 0.05 -0.08 -0.02 -0.04 3.93 3.84 1xkrA1 ILE 154 H 0.02 0.51 -0.20 -0.55 8.25 8.02 1xkrA1 ILE 154 HA 0.02 0.02 0.38 -0.75 4.18 3.84 1xkrA1 ILE 154 HB 0.00 0.11 0.15 -0.04 1.89 2.11 1xkrA1 ILE 154 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 1xkrA1 ILE 154 HG13 0.01 0.17 0.08 -0.04 1.21 1.44 1xkrA1 ILE 154 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1xkrA1 ILE 154 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1xkrA1 GLU 155 H 0.00 0.46 -0.19 -0.55 8.60 8.33 1xkrA1 GLU 155 HA 0.00 0.01 0.37 -0.75 4.29 3.92 1xkrA1 GLU 155 HB2 -0.01 0.12 0.15 -0.04 2.09 2.31 1xkrA1 GLU 155 HB3 -0.00 -0.02 -0.04 -0.04 1.99 1.89 1xkrA1 GLU 155 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.30 1xkrA1 GLU 155 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.24 1xkrA1 GLU 156 H 0.02 0.37 -0.23 -0.55 8.60 8.22 1xkrA1 GLU 156 HA 0.02 0.08 0.57 -0.75 4.29 4.21 1xkrA1 GLU 156 HB2 0.04 -0.00 0.08 -0.04 2.09 2.16 1xkrA1 GLU 156 HB3 0.04 0.04 0.09 -0.04 1.99 2.12 1xkrA1 GLU 156 HG2 0.03 0.20 0.04 -0.04 2.34 2.57 1xkrA1 GLU 156 HG3 0.04 -0.07 -0.05 -0.04 2.34 2.22 1xkrA1 LEU 157 H 0.02 0.36 -0.17 -0.55 8.37 8.03 1xkrA1 LEU 157 HA 0.02 0.37 1.05 -0.75 4.35 5.04 1xkrA1 LEU 157 HB2 0.02 0.11 0.07 -0.04 1.64 1.80 1xkrA1 LEU 157 HB3 0.02 -0.06 0.14 -0.04 1.64 1.69 1xkrA1 LEU 157 HG 0.03 -0.05 -0.19 -0.04 1.64 1.40 1xkrA1 LEU 157 HD13 0.03 -0.05 -0.02 -0.04 0.93 0.85 1xkrA1 LEU 157 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1xkrA1 GLU 158 H 0.02 0.37 -0.08 -0.55 8.60 8.36 1xkrA1 GLU 158 HA 0.01 0.01 0.43 -0.75 4.29 3.99 1xkrA1 GLU 158 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 1xkrA1 GLU 158 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 1xkrA1 GLU 158 HG2 0.01 0.20 0.10 -0.04 2.34 2.61 1xkrA1 GLU 158 HG3 0.01 -0.08 -0.04 -0.04 2.34 2.19 1xkrA1 ASP 159 H 0.02 0.13 -0.28 -0.55 8.40 7.72 1xkrA1 ASP 159 HA 0.01 0.22 0.72 -0.75 4.63 4.82 1xkrA1 ASP 159 HB2 0.01 -0.03 0.13 -0.04 2.71 2.79 1xkrA1 ASP 159 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 1xkrA1 ASN 160 H 0.02 0.46 -0.06 -0.55 8.53 8.40 1xkrA1 ASN 160 HA 0.02 0.04 0.44 -0.75 4.76 4.50 1xkrA1 ASN 160 HB2 0.02 -0.14 0.22 -0.04 2.88 2.93 1xkrA1 ASN 160 HB3 0.02 0.18 -0.05 -0.04 2.79 2.89 1xkrA1 ASN 160 HD21 0.03 0.16 0.07 -0.04 7.03 7.25 1xkrA1 ASN 160 HD22 0.02 -0.07 -0.14 -0.04 7.74 7.52 1xkrA1 SER 161 H 0.02 0.10 0.16 -0.55 8.46 8.18 1xkrA1 SER 161 HA 0.02 0.31 0.94 -0.75 4.49 5.01 1xkrA1 SER 161 HB2 0.02 -0.02 0.08 -0.04 3.95 3.98 1xkrA1 SER 161 HB3 0.02 -0.01 0.15 -0.04 3.93 4.04 1xkrA1 GLU 162 H 0.03 0.05 -0.03 -0.55 8.60 8.10 1xkrA1 GLU 162 HA 0.04 -0.00 0.61 -0.75 4.29 4.18 1xkrA1 GLU 162 HB2 0.04 0.08 0.16 -0.04 2.09 2.33 1xkrA1 GLU 162 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 1xkrA1 GLU 162 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 1xkrA1 GLU 162 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 1xkrA1 ASP 163 H 0.04 -0.01 0.25 -0.55 8.40 8.14 1xkrA1 ASP 163 HA 0.05 0.32 0.83 -0.75 4.63 5.08 1xkrA1 ASP 163 HB2 0.04 -0.29 0.17 -0.04 2.71 2.59 1xkrA1 ASP 163 HB3 0.04 0.19 -0.17 -0.04 2.70 2.71 1xkrA1 GLN 164 H 0.06 -0.05 0.13 -0.55 8.47 8.06 1xkrA1 GLN 164 HA 0.06 0.08 0.30 -0.75 4.36 4.06 1xkrA1 GLN 164 HB2 0.08 -0.10 0.13 -0.04 2.15 2.22 1xkrA1 GLN 164 HB3 0.10 0.01 -0.04 -0.04 2.02 2.06 1xkrA1 GLN 164 HG2 0.12 -0.01 -0.09 -0.04 2.40 2.38 1xkrA1 GLN 164 HG3 0.09 0.06 -0.15 -0.04 2.39 2.35 1xkrA1 GLN 164 HE21 0.04 0.02 -0.08 -0.04 6.97 6.91 1xkrA1 GLN 164 HE22 0.05 0.08 -0.30 -0.04 7.69 7.49 1xkrA1 ILE 165 H 0.08 0.51 0.33 -0.55 8.25 8.61 1xkrA1 ILE 165 HA 0.08 0.24 1.01 -0.75 4.18 4.76 1xkrA1 ILE 165 HB 0.10 0.14 0.03 -0.04 1.89 2.12 1xkrA1 ILE 165 HG12 0.09 0.25 -0.03 -0.04 1.49 1.76 1xkrA1 ILE 165 HG13 0.16 -0.08 -0.53 -0.04 1.21 0.73 1xkrA1 ILE 165 HG23 0.09 0.02 -0.13 -0.04 0.93 0.87 1xkrA1 ILE 165 HD13 0.18 -0.03 -0.17 -0.04 0.88 0.82 1xkrA1 VAL 166 H 0.08 0.56 0.33 -0.55 8.24 8.66 1xkrA1 VAL 166 HA 0.12 0.16 0.90 -0.75 4.13 4.55 1xkrA1 VAL 166 HB 0.04 -0.10 0.28 -0.04 2.12 2.30 1xkrA1 VAL 166 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 1xkrA1 VAL 166 HG23 0.04 0.01 -0.01 -0.04 0.95 0.96 1xkrA1 PHE 167 H 0.21 0.76 0.41 -0.55 8.34 9.16 1xkrA1 PHE 167 HA 0.00 0.18 1.05 -0.75 4.62 5.10 1xkrA1 PHE 167 HB2 0.00 -0.04 -0.08 -0.04 3.15 2.99 1xkrA1 PHE 167 HB3 0.01 -0.02 0.06 -0.04 3.06 3.07 1xkrA1 PHE 167 HD2 0.00 -0.04 -0.20 -0.04 7.28 7.00 1xkrA1 PHE 167 HE2 -0.06 -0.03 -0.15 -0.04 7.38 7.09 1xkrA1 PHE 167 HZ -0.54 -0.03 -0.11 -0.04 7.32 6.59 1xkrA1 VAL 168 H -0.64 0.77 0.46 -0.55 8.24 8.29 1xkrA1 VAL 168 HA -0.12 0.22 1.04 -0.75 4.13 4.51 1xkrA1 VAL 168 HB -0.25 0.03 -0.03 -0.04 2.12 1.83 1xkrA1 VAL 168 HG13 -0.15 -0.02 -0.26 -0.04 0.97 0.49 1xkrA1 VAL 168 HG23 -0.07 0.04 -0.15 -0.04 0.95 0.73 1xkrA1 GLU 169 H -0.07 0.30 0.25 -0.55 8.60 8.53 1xkrA1 GLU 169 HA -0.09 0.20 0.99 -0.75 4.29 4.63 1xkrA1 GLU 169 HB2 0.14 -0.01 0.05 -0.04 2.09 2.22 1xkrA1 GLU 169 HB3 0.02 -0.05 0.21 -0.04 1.99 2.12 1xkrA1 GLU 169 HG2 -0.06 0.01 -0.15 -0.04 2.34 2.09 1xkrA1 GLU 169 HG3 -0.07 0.05 0.04 -0.04 2.34 2.32 1xkrA1 THR 170 H -0.20 0.62 0.21 -0.55 8.28 8.37 1xkrA1 THR 170 HA -0.09 0.29 1.03 -0.75 4.39 4.87 1xkrA1 THR 170 HB -0.08 0.02 -0.11 -0.04 4.32 4.11 1xkrA1 THR 170 HG23 -0.11 0.00 -0.23 -0.04 1.22 0.84 1xkrA1 LEU 171 H -0.05 0.78 0.30 -0.55 8.37 8.85 1xkrA1 LEU 171 HA -0.07 0.18 0.76 -0.75 4.35 4.48 1xkrA1 LEU 171 HB2 -0.03 0.03 0.03 -0.04 1.64 1.62 1xkrA1 LEU 171 HB3 -0.03 -0.11 0.20 -0.04 1.64 1.66 1xkrA1 LEU 171 HG -0.03 0.01 -0.19 -0.04 1.64 1.39 1xkrA1 LEU 171 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 1xkrA1 LEU 171 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1xkrA1 LEU 172 H -0.05 0.84 0.27 -0.55 8.37 8.87 1xkrA1 LEU 172 HA -0.03 0.22 0.91 -0.75 4.35 4.70 1xkrA1 LEU 172 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1xkrA1 LEU 172 HB3 -0.04 -0.05 0.16 -0.04 1.64 1.67 1xkrA1 LEU 172 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 1xkrA1 LEU 172 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1xkrA1 LEU 172 HD23 -0.01 -0.01 -0.33 -0.04 0.89 0.50 1xkrA1 LYS 173 H -0.01 0.85 0.36 -0.55 8.42 9.06 1xkrA1 LYS 173 HA -0.01 0.12 0.99 -0.75 4.32 4.66 1xkrA1 LYS 173 HB2 -0.01 0.02 -0.05 -0.04 1.87 1.79 1xkrA1 LYS 173 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.75 1xkrA1 LYS 173 HG2 -0.01 -0.04 -0.12 -0.04 1.46 1.24 1xkrA1 LYS 173 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1xkrA1 LYS 173 HD2 -0.00 -0.10 -0.31 -0.04 1.69 1.23 1xkrA1 LYS 173 HD3 -0.01 0.08 -0.28 -0.04 1.68 1.43 1xkrA1 LYS 173 HE2 -0.01 -0.00 -0.16 -0.04 2.99 2.78 1xkrA1 LYS 173 HE3 -0.00 -0.14 -0.05 -0.04 2.99 2.76 1xkrA1 VAL 174 H -0.01 0.21 0.06 -0.55 8.24 7.96 1xkrA1 VAL 174 HA -0.00 0.26 0.81 -0.75 4.13 4.45 1xkrA1 VAL 174 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 1xkrA1 VAL 174 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.77 1xkrA1 VAL 174 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1xkrA1 GLU 175 H -0.00 0.48 0.22 -0.55 8.60 8.75 1xkrA1 GLU 175 HA -0.00 0.14 0.35 -0.75 4.29 4.02 1xkrA1 GLU 175 HB2 -0.00 0.02 0.22 -0.04 2.09 2.29 1xkrA1 GLU 175 HB3 -0.00 0.00 -0.00 -0.04 1.99 1.94 1xkrA1 GLU 175 HG2 -0.00 0.04 0.04 -0.04 2.34 2.37 1xkrA1 GLU 175 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.31 1xkrA1 GLU 176 H -0.00 0.07 -0.06 -0.55 8.60 8.06 1xkrA1 GLU 176 HA -0.00 0.13 0.52 -0.75 4.29 4.18 1xkrA1 GLU 176 HB2 -0.00 0.01 0.13 -0.04 2.09 2.18 1xkrA1 GLU 176 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.01 1xkrA1 GLU 176 HG2 -0.00 -0.02 -0.15 -0.04 2.34 2.13 1xkrA1 GLU 176 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.28 1xkrA1 GLU 177 H -0.00 0.30 -0.86 -0.55 8.60 7.49 1xkrA1 GLU 177 HA -0.00 0.07 0.78 -0.75 4.29 4.39 1xkrA1 GLU 177 HB2 -0.00 -0.13 -0.08 -0.04 2.09 1.83 1xkrA1 GLU 177 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.97 1xkrA1 GLU 177 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 1xkrA1 GLU 177 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1xkrA1 GLU 178 H -0.00 0.03 0.12 -0.55 8.60 8.20 1xkrA1 GLU 178 HA -0.00 0.05 0.29 -0.75 4.29 3.87 1xkrA1 GLU 178 HB2 -0.00 0.01 0.18 -0.04 2.09 2.24 1xkrA1 GLU 178 HB3 -0.00 -0.06 0.22 -0.04 1.99 2.11 1xkrA1 GLU 178 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 1xkrA1 GLU 178 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 1xkrA1 GLU 179 H -0.00 0.02 0.10 -0.55 8.60 8.17 1xkrA1 GLU 179 HA -0.00 0.23 0.82 -0.75 4.29 4.58 1xkrA1 GLU 179 HB2 -0.00 -0.08 0.02 -0.04 2.09 1.99 1xkrA1 GLU 179 HB3 -0.00 0.09 0.08 -0.04 1.99 2.11 1xkrA1 GLU 179 HG2 -0.00 -0.08 -0.08 -0.04 2.34 2.13 1xkrA1 GLU 179 HG3 0.00 -0.03 0.00 -0.04 2.34 2.27 1xkrA1 PRO 180 HA -0.02 0.15 0.55 -0.51 4.44 4.61 1xkrA1 PRO 180 HB2 -0.02 -0.02 -0.22 -0.04 2.28 1.98 1xkrA1 PRO 180 HB3 -0.01 0.02 -0.11 -0.04 2.02 1.88 1xkrA1 PRO 180 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.00 1xkrA1 PRO 180 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 1xkrA1 PRO 180 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1xkrA1 PRO 180 HD3 -0.01 0.18 0.13 -0.04 3.65 3.91 1xkrA1 LEU 181 H -0.03 0.62 0.37 -0.55 8.37 8.79 1xkrA1 LEU 181 HA -0.03 0.00 0.61 -0.75 4.35 4.17 1xkrA1 LEU 181 HB2 -0.03 -0.00 0.19 -0.04 1.64 1.76 1xkrA1 LEU 181 HB3 -0.04 -0.09 0.02 -0.04 1.64 1.48 1xkrA1 LEU 181 HG -0.02 0.11 0.08 -0.04 1.64 1.77 1xkrA1 LEU 181 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1xkrA1 LEU 181 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1xkrA1 THR 182 H -0.07 0.09 0.22 -0.55 8.28 7.97 1xkrA1 THR 182 HA -0.15 0.38 1.07 -0.75 4.39 4.94 1xkrA1 THR 182 HB -0.11 -0.10 0.18 -0.04 4.32 4.24 1xkrA1 THR 182 HG23 -0.32 -0.00 -0.12 -0.04 1.22 0.74 1xkrA1 SER 183 H -0.25 0.74 0.46 -0.55 8.46 8.86 1xkrA1 SER 183 HA -0.33 0.07 0.98 -0.75 4.49 4.46 1xkrA1 SER 183 HB2 -0.14 0.00 0.06 -0.04 3.95 3.83 1xkrA1 SER 183 HB3 -0.10 0.10 0.19 -0.04 3.93 4.08 1xkrA1 TYR 184 H -0.05 0.59 0.43 -0.55 8.29 8.71 1xkrA1 TYR 184 HA -0.22 0.25 1.24 -0.75 4.56 5.07 1xkrA1 TYR 184 HB2 0.04 -0.09 0.11 -0.04 3.06 3.08 1xkrA1 TYR 184 HB3 -0.29 0.09 0.09 -0.04 2.98 2.83 1xkrA1 TYR 184 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 1xkrA1 TYR 184 HE2 0.08 -0.04 -0.07 -0.04 6.85 6.78 1xkrA1 MET 185 H -0.29 0.73 0.37 -0.55 8.47 8.74 1xkrA1 MET 185 HA -0.08 0.36 1.10 -0.75 4.52 5.14 1xkrA1 MET 185 HB2 -0.21 -0.05 -0.06 -0.04 2.15 1.80 1xkrA1 MET 185 HB3 -0.25 0.02 -0.07 -0.04 2.03 1.69 1xkrA1 MET 185 HG2 -0.08 0.04 0.02 -0.04 2.63 2.56 1xkrA1 MET 185 HG3 -0.10 -0.08 -0.31 -0.04 2.56 2.03 1xkrA1 MET 185 HE3 -0.10 -0.01 -0.31 -0.04 2.10 1.65 1xkrA1 MET 186 H -0.08 0.48 0.35 -0.55 8.47 8.67 1xkrA1 MET 186 HA -0.11 0.29 0.91 -0.75 4.52 4.86 1xkrA1 MET 186 HB2 0.15 0.05 -0.06 -0.04 2.15 2.25 1xkrA1 MET 186 HB3 0.13 -0.01 -0.13 -0.04 2.03 1.97 1xkrA1 MET 186 HG2 0.09 0.03 0.08 -0.04 2.63 2.79 1xkrA1 MET 186 HG3 0.15 -0.01 -0.18 -0.04 2.56 2.49 1xkrA1 MET 186 HE3 0.25 0.00 -0.31 -0.04 2.10 2.01 1xkrA1 MET 187 H -0.01 0.60 0.34 -0.55 8.47 8.85 1xkrA1 MET 187 HA 0.03 0.18 0.92 -0.75 4.52 4.89 1xkrA1 MET 187 HB2 0.06 0.01 0.07 -0.04 2.15 2.24 1xkrA1 MET 187 HB3 0.06 -0.10 0.26 -0.04 2.03 2.21 1xkrA1 MET 187 HG2 0.16 0.04 -0.07 -0.04 2.63 2.72 1xkrA1 MET 187 HG3 0.20 0.00 -0.07 -0.04 2.56 2.65 1xkrA1 MET 187 HE3 -0.04 0.00 -0.26 -0.04 2.10 1.77 1xkrA1 ILE 188 H 0.03 0.82 0.29 -0.55 8.25 8.84 1xkrA1 ILE 188 HA 0.05 0.15 0.87 -0.75 4.18 4.50 1xkrA1 ILE 188 HB 0.02 -0.05 0.17 -0.04 1.89 1.99 1xkrA1 ILE 188 HG12 0.09 0.01 -0.17 -0.04 1.49 1.38 1xkrA1 ILE 188 HG13 0.06 -0.02 -0.27 -0.04 1.21 0.94 1xkrA1 ILE 188 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 1xkrA1 ILE 188 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 1xkrA1 PRO 189 HA -0.01 0.18 0.79 -0.51 4.44 4.88 1xkrA1 PRO 189 HB2 0.11 -0.03 0.00 -0.04 2.28 2.32 1xkrA1 PRO 189 HB3 0.02 0.00 -0.06 -0.04 2.02 1.94 1xkrA1 PRO 189 HG2 0.06 0.04 0.07 -0.04 2.03 2.16 1xkrA1 PRO 189 HG3 0.04 -0.07 0.04 -0.04 2.03 2.00 1xkrA1 PRO 189 HD2 0.06 0.17 0.34 -0.04 3.68 4.21 1xkrA1 PRO 189 HD3 0.04 0.20 -0.00 -0.04 3.65 3.85 1xkrA1 LYS 190 H 0.01 0.59 0.33 -0.55 8.42 8.80 1xkrA1 LYS 190 HA 0.07 0.14 0.52 -0.75 4.32 4.30 1xkrA1 LYS 190 HB2 0.14 -0.03 0.07 -0.04 1.87 2.01 1xkrA1 LYS 190 HB3 0.15 0.05 0.11 -0.04 1.79 2.06 1xkrA1 LYS 190 HG2 -0.04 -0.02 -0.27 -0.04 1.46 1.09 1xkrA1 LYS 190 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.30 1xkrA1 LYS 190 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1xkrA1 LYS 190 HD3 0.03 0.05 -0.03 -0.04 1.68 1.69 1xkrA1 LYS 190 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1xkrA1 LYS 190 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1xkrA1 PRO 191 HA 0.05 -0.07 0.50 -0.51 4.44 4.40 1xkrA1 PRO 191 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1xkrA1 PRO 191 HB3 0.03 -0.01 0.17 -0.04 2.02 2.17 1xkrA1 PRO 191 HG2 0.06 0.02 0.13 -0.04 2.03 2.20 1xkrA1 PRO 191 HG3 0.04 0.09 0.11 -0.04 2.03 2.22 1xkrA1 PRO 191 HD2 0.08 0.08 0.24 -0.04 3.68 4.04 1xkrA1 PRO 191 HD3 0.05 0.24 0.20 -0.04 3.65 4.10 1xkrA1 GLY 192 H -0.00 0.08 0.19 -0.55 8.43 8.16 1xkrA1 GLY 192 HA2 -0.07 -0.02 0.40 -0.51 4.01 3.81 1xkrA1 GLY 192 HA3 -0.20 0.21 0.50 -0.51 4.01 4.01 1xkrA1 TYR 193 H 0.04 0.55 -0.38 -0.55 8.29 7.94 1xkrA1 TYR 193 HA -0.05 0.14 0.56 -0.75 4.56 4.46 1xkrA1 TYR 193 HB2 -0.05 0.15 0.11 -0.04 3.06 3.23 1xkrA1 TYR 193 HB3 -0.12 -0.02 0.07 -0.04 2.98 2.86 1xkrA1 TYR 193 HD2 -0.10 0.08 -0.01 -0.04 7.15 7.08 1xkrA1 TYR 193 HE2 -0.05 0.10 -0.05 -0.04 6.85 6.81 1xkrA1 LEU 194 H 0.07 0.14 -0.08 -0.55 8.37 7.95 1xkrA1 LEU 194 HA -0.07 0.13 0.45 -0.75 4.35 4.11 1xkrA1 LEU 194 HB2 0.05 0.14 0.06 -0.04 1.64 1.86 1xkrA1 LEU 194 HB3 0.09 -0.08 0.03 -0.04 1.64 1.65 1xkrA1 LEU 194 HG 0.27 -0.02 -0.21 -0.04 1.64 1.63 1xkrA1 LEU 194 HD13 -0.16 0.01 -0.03 -0.04 0.93 0.71 1xkrA1 LEU 194 HD23 0.19 0.03 -0.16 -0.04 0.89 0.91 1xkrA1 VAL 195 H 0.05 0.05 -0.28 -0.55 8.24 7.51 1xkrA1 VAL 195 HA 0.22 0.05 0.36 -0.75 4.13 4.00 1xkrA1 VAL 195 HB 0.02 0.15 0.10 -0.04 2.12 2.35 1xkrA1 VAL 195 HG13 0.05 0.02 -0.10 -0.04 0.97 0.89 1xkrA1 VAL 195 HG23 0.07 -0.02 0.02 -0.04 0.95 0.97 1xkrA1 LYS 196 H 0.01 0.27 -0.27 -0.55 8.42 7.87 1xkrA1 LYS 196 HA 0.10 0.03 0.40 -0.75 4.32 4.09 1xkrA1 LYS 196 HB2 0.02 0.10 0.18 -0.04 1.87 2.13 1xkrA1 LYS 196 HB3 0.14 0.03 0.03 -0.04 1.79 1.96 1xkrA1 LYS 196 HG2 0.00 -0.05 0.04 -0.04 1.46 1.42 1xkrA1 LYS 196 HG3 -0.10 0.21 0.12 -0.04 1.46 1.65 1xkrA1 LYS 196 HD2 -0.38 -0.03 -0.03 -0.04 1.69 1.21 1xkrA1 LYS 196 HD3 -0.01 0.05 0.03 -0.04 1.68 1.72 1xkrA1 LYS 196 HE2 -0.10 -0.03 0.00 -0.04 2.99 2.82 1xkrA1 LYS 196 HE3 -0.31 -0.02 -0.04 -0.04 2.99 2.57 1xkrA1 ILE 197 H 0.02 0.39 -0.25 -0.55 8.25 7.86 1xkrA1 ILE 197 HA 0.33 0.07 0.36 -0.75 4.18 4.19 1xkrA1 ILE 197 HB -0.26 0.10 0.19 -0.04 1.89 1.87 1xkrA1 ILE 197 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.40 1xkrA1 ILE 197 HG13 -0.09 0.15 0.05 -0.04 1.21 1.27 1xkrA1 ILE 197 HG23 -0.20 -0.02 -0.16 -0.04 0.93 0.51 1xkrA1 ILE 197 HD13 -0.08 -0.05 -0.09 -0.04 0.88 0.62 1xkrA1 PHE 198 H -0.02 0.44 -0.14 -0.55 8.34 8.06 1xkrA1 PHE 198 HA 0.07 0.03 0.41 -0.75 4.62 4.37 1xkrA1 PHE 198 HB2 0.05 0.09 0.12 -0.04 3.15 3.37 1xkrA1 PHE 198 HB3 0.04 -0.03 0.03 -0.04 3.06 3.06 1xkrA1 PHE 198 HD2 0.05 0.00 -0.07 -0.04 7.28 7.22 1xkrA1 PHE 198 HE2 0.06 -0.03 -0.15 -0.04 7.38 7.22 1xkrA1 PHE 198 HZ 0.06 -0.03 -0.11 -0.04 7.32 7.20 1xkrA1 GLU 199 H 0.17 0.42 -0.29 -0.55 8.60 8.35 1xkrA1 GLU 199 HA 0.10 0.00 0.35 -0.75 4.29 3.99 1xkrA1 GLU 199 HB2 0.09 0.00 0.11 -0.04 2.09 2.26 1xkrA1 GLU 199 HB3 0.11 0.22 0.17 -0.04 1.99 2.45 1xkrA1 GLU 199 HG2 0.05 0.02 -0.17 -0.04 2.34 2.19 1xkrA1 GLU 199 HG3 0.05 -0.06 0.04 -0.04 2.34 2.33 1xkrA1 ARG 200 H 0.11 0.40 -0.28 -0.55 8.46 8.13 1xkrA1 ARG 200 HA -0.02 -0.00 0.40 -0.75 4.34 3.97 1xkrA1 ARG 200 HB2 -0.02 0.11 0.12 -0.04 1.90 2.08 1xkrA1 ARG 200 HB3 -0.15 0.03 0.19 -0.04 1.80 1.83 1xkrA1 ARG 200 HG2 0.05 0.11 0.10 -0.04 1.67 1.89 1xkrA1 ARG 200 HG3 -0.83 0.06 0.06 -0.04 1.67 0.91 1xkrA1 ARG 200 HD2 -0.25 0.09 0.10 -0.04 3.22 3.11 1xkrA1 ARG 200 HD3 -0.07 -0.10 -0.01 -0.04 3.22 3.00 1xkrA1 MET 201 H 0.10 0.46 -0.56 -0.55 8.47 7.93 1xkrA1 MET 201 HA 0.05 0.11 0.62 -0.75 4.52 4.54 1xkrA1 MET 201 HB2 0.15 0.19 0.13 -0.04 2.15 2.58 1xkrA1 MET 201 HB3 0.10 -0.15 0.14 -0.04 2.03 2.08 1xkrA1 MET 201 HG2 0.10 -0.00 -0.03 -0.04 2.63 2.66 1xkrA1 MET 201 HG3 0.14 0.16 0.01 -0.04 2.56 2.83 1xkrA1 MET 201 HE3 0.11 0.00 -0.10 -0.04 2.10 2.07 1xkrA1 GLY 202 H 0.04 0.40 -0.30 -0.55 8.43 8.03 1xkrA1 GLY 202 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1xkrA1 GLY 202 HA3 0.02 0.09 0.71 -0.51 4.01 4.32 1xkrA1 ILE 203 H 0.01 0.12 0.15 -0.55 8.25 7.98 1xkrA1 ILE 203 HA 0.01 0.17 0.46 -0.75 4.18 4.07 1xkrA1 ILE 203 HB 0.01 0.02 0.08 -0.04 1.89 1.95 1xkrA1 ILE 203 HG12 0.01 -0.05 0.12 -0.04 1.49 1.53 1xkrA1 ILE 203 HG13 0.01 0.03 -0.16 -0.04 1.21 1.04 1xkrA1 ILE 203 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 1xkrA1 ILE 203 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 1xkrA1 GLN 204 H 0.01 0.09 -0.18 -0.55 8.47 7.85 1xkrA1 GLN 204 HA 0.01 0.15 0.38 -0.75 4.36 4.14 1xkrA1 GLN 204 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 1xkrA1 GLN 204 HB3 0.01 -0.01 0.05 -0.04 2.02 2.02 1xkrA1 GLN 204 HG2 0.02 0.08 0.01 -0.04 2.40 2.47 1xkrA1 GLN 204 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 1xkrA1 GLN 204 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1xkrA1 GLN 204 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66