============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 8 0.900 9.430 4.966 -20.483 -99.200 -91.000 HIS 11 0.900 11.638 3.738 -7.292 -99.200 -91.000 PHE 33 1.000 6.550 38.431 -3.041 -99.200 -91.000 TYR 36 0.840 11.784 38.879 -9.243 -99.200 -91.000 TYR 37 0.840 9.966 41.873 -1.397 -99.200 -91.000 PHE 44 1.000 10.266 45.813 -8.887 -99.200 -91.000 PHE 59 1.000 -0.579 30.929 -11.628 -99.200 -91.000 PHE 62 1.000 -5.203 22.468 -8.289 -99.200 -91.000 HIS 63 0.900 -11.433 23.824 -12.616 -99.200 -91.000 TYR 76 0.840 3.141 17.473 -16.906 -99.200 -91.000 TYR 81 0.840 2.117 29.956 -17.233 -99.200 -91.000 TYR 129 0.840 -5.804 8.352 -13.003 -99.200 -91.000 HIS 133 0.900 -1.396 14.178 -26.348 -99.200 -91.000 HIS 142 0.900 5.815 38.429 -20.716 -99.200 -91.000 PHE 148 1.000 9.417 49.304 -13.361 -99.200 -91.000 TYR 161 0.840 5.496 29.095 -6.654 -99.200 -91.000 PHE 172 1.000 -2.832 17.079 -5.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lkiA1 ASN 9 HA 0.01 -0.04 0.18 -0.75 4.76 4.15 1lkiA1 ASN 9 HB2 0.03 -0.00 0.06 -0.04 2.88 2.93 1lkiA1 ASN 9 HB3 0.06 -0.00 0.03 -0.04 2.79 2.84 1lkiA1 ASN 9 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1lkiA1 ASN 9 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1lkiA1 ALA 10 H 0.05 0.32 0.08 -0.55 8.40 8.31 1lkiA1 ALA 10 HA 0.04 0.17 0.86 -0.75 4.34 4.67 1lkiA1 ALA 10 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1lkiA1 THR 11 H 0.01 0.25 0.11 -0.55 8.28 8.10 1lkiA1 THR 11 HA 0.05 0.20 0.95 -0.75 4.39 4.83 1lkiA1 THR 11 HB 0.01 -0.19 -0.13 -0.04 4.32 3.97 1lkiA1 THR 11 HG23 0.03 -0.00 0.07 -0.04 1.22 1.27 1lkiA1 CYS 12 H 0.02 0.64 0.23 -0.55 8.50 8.84 1lkiA1 CYS 12 HA -0.06 0.08 0.13 -0.75 4.58 3.98 1lkiA1 CYS 12 HB2 0.01 0.09 0.14 -0.04 2.97 3.17 1lkiA1 CYS 12 HB3 -0.02 -0.00 0.08 -0.04 2.97 2.98 1lkiA1 ALA 13 H 0.03 0.07 -0.26 -0.55 8.40 7.68 1lkiA1 ALA 13 HA 0.13 0.09 0.44 -0.75 4.34 4.25 1lkiA1 ALA 13 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 1lkiA1 ILE 14 H 0.02 0.30 -0.23 -0.55 8.25 7.78 1lkiA1 ILE 14 HA 0.10 0.20 0.92 -0.75 4.18 4.65 1lkiA1 ILE 14 HB 0.03 0.03 0.23 -0.04 1.89 2.14 1lkiA1 ILE 14 HG12 0.02 0.02 0.07 -0.04 1.49 1.56 1lkiA1 ILE 14 HG13 0.02 -0.11 0.08 -0.04 1.21 1.15 1lkiA1 ILE 14 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.86 1lkiA1 ILE 14 HD13 0.02 -0.03 0.04 -0.04 0.88 0.86 1lkiA1 ARG 15 H -0.22 0.23 -0.29 -0.55 8.46 7.63 1lkiA1 ARG 15 HA -0.06 0.17 0.32 -0.75 4.34 4.03 1lkiA1 ARG 15 HB2 -0.12 -0.06 -0.07 -0.04 1.90 1.61 1lkiA1 ARG 15 HB3 -0.15 -0.01 -0.10 -0.04 1.80 1.50 1lkiA1 ARG 15 HG2 -0.70 0.22 0.03 -0.04 1.67 1.17 1lkiA1 ARG 15 HG3 -0.56 -0.04 -0.39 -0.04 1.67 0.64 1lkiA1 ARG 15 HD2 -0.13 -0.07 -0.11 -0.04 3.22 2.87 1lkiA1 ARG 15 HD3 -0.14 -0.04 -0.04 -0.04 3.22 2.96 1lkiA1 HIS 16 H 0.01 0.04 -0.11 -0.55 8.41 7.81 1lkiA1 HIS 16 HA 0.02 -0.04 0.01 -0.75 4.63 3.86 1lkiA1 HIS 16 HB2 0.01 0.03 0.01 -0.04 3.26 3.28 1lkiA1 HIS 16 HB3 0.02 -0.05 0.09 -0.04 3.20 3.22 1lkiA1 HIS 16 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 1lkiA1 HIS 16 HE1 0.01 0.09 0.09 -0.04 7.75 7.89 1lkiA1 PRO 17 HA 0.14 -0.01 0.36 -0.51 4.44 4.42 1lkiA1 PRO 17 HB2 0.09 0.09 0.04 -0.04 2.28 2.46 1lkiA1 PRO 17 HB3 0.08 -0.01 0.09 -0.04 2.02 2.15 1lkiA1 PRO 17 HG2 0.05 0.01 -0.12 -0.04 2.03 1.92 1lkiA1 PRO 17 HG3 0.04 -0.00 0.02 -0.04 2.03 2.05 1lkiA1 PRO 17 HD2 0.04 0.12 0.39 -0.04 3.68 4.19 1lkiA1 PRO 17 HD3 0.06 0.06 0.04 -0.04 3.65 3.76 1lkiA1 CYS 18 H 0.08 0.15 0.16 -0.55 8.50 8.35 1lkiA1 CYS 18 HA 0.05 0.20 0.84 -0.75 4.58 4.93 1lkiA1 CYS 18 HB2 0.02 -0.02 0.09 -0.04 2.97 3.03 1lkiA1 CYS 18 HB3 0.02 0.03 0.12 -0.04 2.97 3.09 1lkiA1 HIS 19 H 0.11 0.11 0.09 -0.55 8.41 8.17 1lkiA1 HIS 19 HA 0.01 0.34 0.65 -0.75 4.63 4.87 1lkiA1 HIS 19 HB2 0.01 0.09 0.05 -0.04 3.26 3.37 1lkiA1 HIS 19 HB3 0.01 -0.10 0.12 -0.04 3.20 3.19 1lkiA1 HIS 19 HD2 0.01 -0.03 0.08 -0.04 6.97 6.97 1lkiA1 HIS 19 HE1 0.01 0.03 0.03 -0.04 7.75 7.77 1lkiA1 GLY 20 H -0.49 0.09 0.11 -0.55 8.43 7.60 1lkiA1 GLY 20 HA2 -0.15 0.21 0.56 -0.51 4.01 4.12 1lkiA1 GLY 20 HA3 -0.23 0.05 0.30 -0.51 4.01 3.61 1lkiA1 ASN 21 H 0.00 0.10 0.02 -0.55 8.53 8.10 1lkiA1 ASN 21 HA -0.00 0.15 0.46 -0.75 4.76 4.61 1lkiA1 ASN 21 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 1lkiA1 ASN 21 HB3 0.04 0.00 0.20 -0.04 2.79 2.98 1lkiA1 ASN 21 HD21 0.02 0.05 0.00 -0.04 7.03 7.06 1lkiA1 ASN 21 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 1lkiA1 LEU 22 H 0.00 0.49 -0.02 -0.55 8.37 8.30 1lkiA1 LEU 22 HA 0.03 0.05 -0.01 -0.75 4.35 3.66 1lkiA1 LEU 22 HB2 0.01 0.13 0.06 -0.04 1.64 1.79 1lkiA1 LEU 22 HB3 0.03 0.02 0.03 -0.04 1.64 1.67 1lkiA1 LEU 22 HG 0.03 0.10 0.02 -0.04 1.64 1.75 1lkiA1 LEU 22 HD13 0.03 0.02 -0.15 -0.04 0.93 0.79 1lkiA1 LEU 22 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1lkiA1 MET 23 H 0.03 0.13 0.03 -0.55 8.47 8.11 1lkiA1 MET 23 HA 0.04 0.11 0.27 -0.75 4.52 4.19 1lkiA1 MET 23 HB2 0.05 -0.02 0.12 -0.04 2.15 2.26 1lkiA1 MET 23 HB3 0.08 0.05 0.01 -0.04 2.03 2.14 1lkiA1 MET 23 HG2 0.07 -0.02 0.05 -0.04 2.63 2.69 1lkiA1 MET 23 HG3 0.10 0.05 0.03 -0.04 2.56 2.69 1lkiA1 MET 23 HE3 0.26 0.01 -0.00 -0.04 2.10 2.33 1lkiA1 ASN 24 H 0.03 0.06 -0.20 -0.55 8.53 7.87 1lkiA1 ASN 24 HA 0.03 0.09 0.52 -0.75 4.76 4.64 1lkiA1 ASN 24 HB2 0.02 -0.01 0.05 -0.04 2.88 2.90 1lkiA1 ASN 24 HB3 0.02 0.05 -0.12 -0.04 2.79 2.69 1lkiA1 ASN 24 HD21 0.02 0.04 -0.00 -0.04 7.03 7.04 1lkiA1 ASN 24 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1lkiA1 GLN 25 H 0.02 0.52 -0.03 -0.55 8.47 8.43 1lkiA1 GLN 25 HA 0.01 0.02 0.60 -0.75 4.36 4.24 1lkiA1 GLN 25 HB2 0.02 0.14 0.10 -0.04 2.15 2.37 1lkiA1 GLN 25 HB3 0.01 -0.00 -0.08 -0.04 2.02 1.91 1lkiA1 GLN 25 HG2 0.03 0.02 0.07 -0.04 2.40 2.48 1lkiA1 GLN 25 HG3 0.05 -0.06 -0.03 -0.04 2.39 2.30 1lkiA1 GLN 25 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 1lkiA1 GLN 25 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 1lkiA1 ILE 26 H -0.01 0.48 -0.20 -0.55 8.25 7.97 1lkiA1 ILE 26 HA -0.05 0.04 0.39 -0.75 4.18 3.81 1lkiA1 ILE 26 HB -0.14 -0.02 0.07 -0.04 1.89 1.76 1lkiA1 ILE 26 HG12 -0.10 -0.06 0.03 -0.04 1.49 1.32 1lkiA1 ILE 26 HG13 -0.10 0.15 0.10 -0.04 1.21 1.32 1lkiA1 ILE 26 HG23 -0.02 0.08 -0.05 -0.04 0.93 0.90 1lkiA1 ILE 26 HD13 -0.62 -0.02 -0.14 -0.04 0.88 0.06 1lkiA1 LYS 27 H -0.02 0.45 -0.10 -0.55 8.42 8.20 1lkiA1 LYS 27 HA -0.03 0.04 0.33 -0.75 4.32 3.90 1lkiA1 LYS 27 HB2 0.03 0.13 0.26 -0.04 1.87 2.24 1lkiA1 LYS 27 HB3 0.03 0.01 0.02 -0.04 1.79 1.80 1lkiA1 LYS 27 HG2 0.07 0.07 0.09 -0.04 1.46 1.65 1lkiA1 LYS 27 HG3 0.11 -0.06 0.06 -0.04 1.46 1.53 1lkiA1 LYS 27 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 1lkiA1 LYS 27 HD3 0.09 0.05 0.02 -0.04 1.68 1.80 1lkiA1 LYS 27 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.91 1lkiA1 LYS 27 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 1lkiA1 ASN 28 H -0.00 0.52 -0.15 -0.55 8.53 8.36 1lkiA1 ASN 28 HA 0.00 0.04 0.53 -0.75 4.76 4.58 1lkiA1 ASN 28 HB2 0.00 0.11 0.13 -0.04 2.88 3.08 1lkiA1 ASN 28 HB3 0.00 -0.04 -0.13 -0.04 2.79 2.58 1lkiA1 ASN 28 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.90 1lkiA1 ASN 28 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1lkiA1 GLN 29 H -0.02 0.60 -0.05 -0.55 8.47 8.46 1lkiA1 GLN 29 HA -0.01 0.01 0.70 -0.75 4.36 4.31 1lkiA1 GLN 29 HB2 -0.04 0.09 0.16 -0.04 2.15 2.32 1lkiA1 GLN 29 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.97 1lkiA1 GLN 29 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.35 1lkiA1 GLN 29 HG3 -0.01 0.20 0.10 -0.04 2.39 2.65 1lkiA1 GLN 29 HE21 -0.00 0.02 -0.26 -0.04 6.97 6.68 1lkiA1 GLN 29 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1lkiA1 LEU 30 H -0.05 0.77 -0.03 -0.55 8.37 8.51 1lkiA1 LEU 30 HA -0.03 -0.00 0.42 -0.75 4.35 3.99 1lkiA1 LEU 30 HB2 -0.05 0.11 0.19 -0.04 1.64 1.85 1lkiA1 LEU 30 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1lkiA1 LEU 30 HG -0.16 0.04 0.02 -0.04 1.64 1.50 1lkiA1 LEU 30 HD13 -0.31 -0.01 -0.11 -0.04 0.93 0.45 1lkiA1 LEU 30 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 1lkiA1 ALA 31 H -0.01 0.35 -0.33 -0.55 8.40 7.86 1lkiA1 ALA 31 HA -0.00 0.01 0.25 -0.75 4.34 3.84 1lkiA1 ALA 31 HB3 0.00 0.05 0.15 -0.04 1.41 1.58 1lkiA1 GLN 32 H -0.00 0.43 -0.18 -0.55 8.47 8.17 1lkiA1 GLN 32 HA 0.01 0.01 0.40 -0.75 4.36 4.02 1lkiA1 GLN 32 HB2 0.00 0.12 0.20 -0.04 2.15 2.43 1lkiA1 GLN 32 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 1lkiA1 GLN 32 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1lkiA1 GLN 32 HG3 0.00 0.17 0.12 -0.04 2.39 2.65 1lkiA1 GLN 32 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 1lkiA1 GLN 32 HE22 0.00 0.06 -0.14 -0.04 7.69 7.57 1lkiA1 LEU 33 H 0.01 0.61 -0.15 -0.55 8.37 8.30 1lkiA1 LEU 33 HA 0.07 -0.01 0.36 -0.75 4.35 4.02 1lkiA1 LEU 33 HB2 0.03 0.19 0.18 -0.04 1.64 1.99 1lkiA1 LEU 33 HB3 0.08 -0.01 0.05 -0.04 1.64 1.72 1lkiA1 LEU 33 HG 0.21 -0.03 -0.01 -0.04 1.64 1.76 1lkiA1 LEU 33 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.94 1lkiA1 LEU 33 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1lkiA1 ASN 34 H -0.01 0.58 -0.13 -0.55 8.53 8.42 1lkiA1 ASN 34 HA -0.10 -0.03 0.14 -0.75 4.76 4.01 1lkiA1 ASN 34 HB2 -0.05 0.02 0.01 -0.04 2.88 2.81 1lkiA1 ASN 34 HB3 -0.03 0.09 0.11 -0.04 2.79 2.92 1lkiA1 ASN 34 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 1lkiA1 ASN 34 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 1lkiA1 GLY 35 H -0.01 0.49 -0.28 -0.55 8.43 8.08 1lkiA1 GLY 35 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 1lkiA1 GLY 35 HA3 -0.00 0.04 0.34 -0.51 4.01 3.89 1lkiA1 SER 36 H 0.01 0.49 -0.27 -0.55 8.46 8.15 1lkiA1 SER 36 HA 0.02 0.11 0.89 -0.75 4.49 4.76 1lkiA1 SER 36 HB2 0.04 -0.10 0.13 -0.04 3.95 3.97 1lkiA1 SER 36 HB3 0.02 -0.01 0.00 -0.04 3.93 3.91 1lkiA1 ALA 37 H -0.02 0.38 -0.12 -0.55 8.40 8.09 1lkiA1 ALA 37 HA 0.12 0.03 0.23 -0.75 4.34 3.97 1lkiA1 ALA 37 HB3 -0.26 0.05 0.07 -0.04 1.41 1.23 1lkiA1 ASN 38 H -0.01 0.25 0.00 -0.55 8.53 8.22 1lkiA1 ASN 38 HA 0.09 0.08 0.56 -0.75 4.76 4.73 1lkiA1 ASN 38 HB2 -0.01 0.07 0.13 -0.04 2.88 3.03 1lkiA1 ASN 38 HB3 0.03 0.02 0.04 -0.04 2.79 2.84 1lkiA1 ASN 38 HD21 0.09 -0.00 -0.03 -0.04 7.03 7.05 1lkiA1 ASN 38 HD22 0.05 0.02 -0.06 -0.04 7.74 7.70 1lkiA1 ALA 39 H 0.04 0.19 -0.24 -0.55 8.40 7.85 1lkiA1 ALA 39 HA 0.03 0.02 0.51 -0.75 4.34 4.15 1lkiA1 ALA 39 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 1lkiA1 LEU 40 H 0.09 0.43 -0.19 -0.55 8.37 8.16 1lkiA1 LEU 40 HA 0.06 0.01 0.58 -0.75 4.35 4.25 1lkiA1 LEU 40 HB2 0.10 0.04 0.08 -0.04 1.64 1.83 1lkiA1 LEU 40 HB3 0.17 0.14 0.17 -0.04 1.64 2.08 1lkiA1 LEU 40 HG 0.12 -0.00 -0.23 -0.04 1.64 1.49 1lkiA1 LEU 40 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1lkiA1 LEU 40 HD23 0.10 0.00 -0.04 -0.04 0.89 0.92 1lkiA1 PHE 41 H 0.26 0.57 -0.03 -0.55 8.34 8.58 1lkiA1 PHE 41 HA 0.10 0.02 0.40 -0.75 4.62 4.37 1lkiA1 PHE 41 HB2 0.08 0.06 0.07 -0.04 3.15 3.32 1lkiA1 PHE 41 HB3 0.07 0.11 0.22 -0.04 3.06 3.42 1lkiA1 PHE 41 HD2 0.15 -0.03 -0.12 -0.04 7.28 7.25 1lkiA1 PHE 41 HE2 0.16 0.06 -0.03 -0.04 7.38 7.53 1lkiA1 PHE 41 HZ 0.05 0.04 -0.07 -0.04 7.32 7.30 1lkiA1 ILE 42 H 0.11 0.60 -0.06 -0.55 8.25 8.35 1lkiA1 ILE 42 HA -1.08 -0.00 0.47 -0.75 4.18 2.81 1lkiA1 ILE 42 HB -0.07 0.08 0.15 -0.04 1.89 2.00 1lkiA1 ILE 42 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1lkiA1 ILE 42 HG13 0.24 0.03 0.05 -0.04 1.21 1.49 1lkiA1 ILE 42 HG23 -0.25 -0.02 -0.11 -0.04 0.93 0.52 1lkiA1 ILE 42 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 1lkiA1 SER 43 H -0.09 0.52 -0.22 -0.55 8.46 8.12 1lkiA1 SER 43 HA -0.14 -0.03 0.37 -0.75 4.49 3.93 1lkiA1 SER 43 HB2 -0.04 0.08 0.13 -0.04 3.95 4.08 1lkiA1 SER 43 HB3 -0.01 0.14 0.16 -0.04 3.93 4.18 1lkiA1 TYR 44 H 0.01 0.49 -0.29 -0.55 8.29 7.95 1lkiA1 TYR 44 HA -0.12 -0.00 0.35 -0.75 4.56 4.04 1lkiA1 TYR 44 HB2 -0.05 0.03 0.08 -0.04 3.06 3.07 1lkiA1 TYR 44 HB3 -0.12 0.13 0.15 -0.04 2.98 3.10 1lkiA1 TYR 44 HD2 -0.10 -0.01 -0.16 -0.04 7.15 6.84 1lkiA1 TYR 44 HE2 -0.18 0.03 -0.07 -0.04 6.85 6.59 1lkiA1 TYR 45 H -0.16 0.51 0.01 -0.55 8.29 8.10 1lkiA1 TYR 45 HA -0.30 0.08 0.43 -0.75 4.56 4.02 1lkiA1 TYR 45 HB2 -0.01 -0.06 -0.04 -0.04 3.06 2.91 1lkiA1 TYR 45 HB3 -0.27 0.06 0.06 -0.04 2.98 2.79 1lkiA1 TYR 45 HD2 -0.73 0.03 -0.29 -0.04 7.15 6.12 1lkiA1 TYR 45 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.69 1lkiA1 THR 46 H -0.46 0.52 -0.15 -0.55 8.28 7.63 1lkiA1 THR 46 HA 0.03 -0.04 0.38 -0.75 4.39 4.00 1lkiA1 THR 46 HB -0.21 0.14 0.12 -0.04 4.32 4.34 1lkiA1 THR 46 HG23 -0.07 -0.03 -0.08 -0.04 1.22 1.01 1lkiA1 ALA 47 H -0.20 0.42 -0.32 -0.55 8.40 7.77 1lkiA1 ALA 47 HA -0.10 -0.01 0.22 -0.75 4.34 3.69 1lkiA1 ALA 47 HB3 -0.18 -0.00 0.14 -0.04 1.41 1.33 1lkiA1 GLN 48 H -0.26 0.33 -0.35 -0.55 8.47 7.63 1lkiA1 GLN 48 HA -0.22 0.04 0.49 -0.75 4.36 3.92 1lkiA1 GLN 48 HB2 -0.48 0.08 0.08 -0.04 2.15 1.78 1lkiA1 GLN 48 HB3 -0.51 -0.08 0.09 -0.04 2.02 1.48 1lkiA1 GLN 48 HG2 -0.81 0.26 0.09 -0.04 2.40 1.90 1lkiA1 GLN 48 HG3 -1.25 -0.07 -0.02 -0.04 2.39 1.00 1lkiA1 GLN 48 HE21 -0.70 -0.08 -0.07 -0.04 6.97 6.07 1lkiA1 GLN 48 HE22 -1.10 0.37 0.03 -0.04 7.69 6.95 1lkiA1 GLY 49 H -0.01 0.30 -0.26 -0.55 8.43 7.92 1lkiA1 GLY 49 HA2 0.05 -0.01 0.35 -0.51 4.01 3.89 1lkiA1 GLY 49 HA3 0.05 0.08 0.54 -0.51 4.01 4.17 1lkiA1 GLU 50 H 0.07 0.07 0.14 -0.55 8.60 8.33 1lkiA1 GLU 50 HA 0.09 -0.12 0.33 -0.75 4.29 3.83 1lkiA1 GLU 50 HB2 0.04 0.02 0.15 -0.04 2.09 2.26 1lkiA1 GLU 50 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 1lkiA1 GLU 50 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 1lkiA1 GLU 50 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 1lkiA1 PRO 51 HA 0.01 -0.04 0.26 -0.51 4.44 4.16 1lkiA1 PRO 51 HB2 -0.09 0.01 0.12 -0.04 2.28 2.27 1lkiA1 PRO 51 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 1lkiA1 PRO 51 HG2 -0.14 0.04 -0.01 -0.04 2.03 1.89 1lkiA1 PRO 51 HG3 -0.13 0.01 0.05 -0.04 2.03 1.91 1lkiA1 PRO 51 HD2 0.25 0.15 0.32 -0.04 3.68 4.36 1lkiA1 PRO 51 HD3 0.05 0.08 0.09 -0.04 3.65 3.83 1lkiA1 PHE 52 H 0.28 0.66 0.02 -0.55 8.34 8.75 1lkiA1 PHE 52 HA 0.02 0.03 -0.01 -0.75 4.62 3.91 1lkiA1 PHE 52 HB2 0.03 0.30 0.08 -0.04 3.15 3.52 1lkiA1 PHE 52 HB3 0.01 -0.07 -0.05 -0.04 3.06 2.91 1lkiA1 PHE 52 HD2 0.04 0.12 -0.14 -0.04 7.28 7.26 1lkiA1 PHE 52 HE2 0.01 0.05 -0.07 -0.04 7.38 7.32 1lkiA1 PHE 52 HZ -0.41 -0.05 -0.18 -0.04 7.32 6.64 1lkiA1 PRO 53 HA -0.06 0.08 0.18 -0.51 4.44 4.13 1lkiA1 PRO 53 HB2 0.09 0.01 -0.02 -0.04 2.28 2.31 1lkiA1 PRO 53 HB3 0.20 0.03 0.02 -0.04 2.02 2.23 1lkiA1 PRO 53 HG2 0.11 0.02 -0.03 -0.04 2.03 2.08 1lkiA1 PRO 53 HG3 0.22 0.15 -0.10 -0.04 2.03 2.25 1lkiA1 PRO 53 HD2 0.11 -0.03 -0.25 -0.04 3.68 3.47 1lkiA1 PRO 53 HD3 0.23 0.35 -0.12 -0.04 3.65 4.06 1lkiA1 ASN 54 H 0.01 0.15 -0.38 -0.55 8.53 7.77 1lkiA1 ASN 54 HA -0.00 0.14 0.57 -0.75 4.76 4.72 1lkiA1 ASN 54 HB2 -0.00 -0.00 -0.01 -0.04 2.88 2.83 1lkiA1 ASN 54 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 1lkiA1 ASN 54 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1lkiA1 ASN 54 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 1lkiA1 ASN 55 H -0.05 0.49 -0.41 -0.55 8.53 8.01 1lkiA1 ASN 55 HA -0.04 0.12 0.83 -0.75 4.76 4.92 1lkiA1 ASN 55 HB2 -0.11 0.38 0.10 -0.04 2.88 3.21 1lkiA1 ASN 55 HB3 -0.08 -0.16 0.19 -0.04 2.79 2.70 1lkiA1 ASN 55 HD21 -0.04 -0.05 -0.08 -0.04 7.03 6.82 1lkiA1 ASN 55 HD22 -0.06 0.33 0.03 -0.04 7.74 8.00 1lkiA1 VAL 56 H -0.08 0.22 -0.15 -0.55 8.24 7.68 1lkiA1 VAL 56 HA -0.08 0.09 0.06 -0.75 4.13 3.44 1lkiA1 VAL 56 HB -0.44 0.09 0.03 -0.04 2.12 1.75 1lkiA1 VAL 56 HG13 -0.09 0.00 0.02 -0.04 0.97 0.86 1lkiA1 VAL 56 HG23 -0.36 0.00 -0.08 -0.04 0.95 0.48 1lkiA1 GLU 57 H -0.02 0.07 -0.19 -0.55 8.60 7.90 1lkiA1 GLU 57 HA 0.03 0.15 0.05 -0.75 4.29 3.76 1lkiA1 GLU 57 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 1lkiA1 GLU 57 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 1lkiA1 GLU 57 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1lkiA1 GLU 57 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.32 1lkiA1 LYS 58 H -0.01 0.13 -0.30 -0.55 8.42 7.69 1lkiA1 LYS 58 HA 0.00 0.11 0.45 -0.75 4.32 4.13 1lkiA1 LYS 58 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.79 1lkiA1 LYS 58 HB3 -0.03 0.08 0.13 -0.04 1.79 1.93 1lkiA1 LYS 58 HG2 -0.00 0.02 -0.13 -0.04 1.46 1.31 1lkiA1 LYS 58 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 1lkiA1 LYS 58 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1lkiA1 LYS 58 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1lkiA1 LYS 58 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 1lkiA1 LYS 58 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1lkiA1 LEU 59 H -0.03 0.53 0.10 -0.55 8.37 8.42 1lkiA1 LEU 59 HA 0.01 0.08 0.55 -0.75 4.35 4.23 1lkiA1 LEU 59 HB2 -0.13 0.06 -0.04 -0.04 1.64 1.49 1lkiA1 LEU 59 HB3 -0.17 -0.03 0.04 -0.04 1.64 1.44 1lkiA1 LEU 59 HG -0.12 -0.02 0.02 -0.04 1.64 1.48 1lkiA1 LEU 59 HD13 -0.65 0.01 -0.16 -0.04 0.93 0.09 1lkiA1 LEU 59 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1lkiA1 CYS 60 H 0.08 0.35 -0.34 -0.55 8.50 8.05 1lkiA1 CYS 60 HA 0.18 0.14 0.66 -0.75 4.58 4.81 1lkiA1 CYS 60 HB2 0.26 0.14 0.01 -0.04 2.97 3.35 1lkiA1 CYS 60 HB3 0.46 -0.00 0.05 -0.04 2.97 3.43 1lkiA1 ALA 61 H 0.06 0.16 -0.34 -0.55 8.40 7.72 1lkiA1 ALA 61 HA 0.02 0.03 0.54 -0.75 4.34 4.18 1lkiA1 ALA 61 HB3 0.01 0.05 0.08 -0.04 1.41 1.52 1lkiA1 PRO 62 HA -0.05 0.10 0.38 -0.51 4.44 4.36 1lkiA1 PRO 62 HB2 -0.08 -0.05 -0.08 -0.04 2.28 2.02 1lkiA1 PRO 62 HB3 -0.13 0.02 -0.01 -0.04 2.02 1.86 1lkiA1 PRO 62 HG2 -0.07 -0.01 0.05 -0.04 2.03 1.95 1lkiA1 PRO 62 HG3 -0.10 0.11 0.01 -0.04 2.03 2.01 1lkiA1 PRO 62 HD2 -0.03 0.05 0.17 -0.04 3.68 3.83 1lkiA1 PRO 62 HD3 -0.04 0.15 0.22 -0.04 3.65 3.93 1lkiA1 ASN 63 H -0.04 0.23 0.05 -0.55 8.53 8.21 1lkiA1 ASN 63 HA 0.00 0.11 0.75 -0.75 4.76 4.87 1lkiA1 ASN 63 HB2 0.03 0.19 -0.14 -0.04 2.88 2.91 1lkiA1 ASN 63 HB3 0.06 -0.01 0.11 -0.04 2.79 2.90 1lkiA1 ASN 63 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 1lkiA1 ASN 63 HD22 0.03 0.09 -0.03 -0.04 7.74 7.79 1lkiA1 MET 64 H -0.00 0.20 0.03 -0.55 8.47 8.15 1lkiA1 MET 64 HA 0.04 0.16 0.56 -0.75 4.52 4.52 1lkiA1 MET 64 HB2 0.00 0.00 0.06 -0.04 2.15 2.17 1lkiA1 MET 64 HB3 0.02 0.07 0.07 -0.04 2.03 2.16 1lkiA1 MET 64 HG2 -0.07 -0.05 -0.09 -0.04 2.63 2.39 1lkiA1 MET 64 HG3 -0.04 0.02 -0.02 -0.04 2.56 2.48 1lkiA1 MET 64 HE3 0.06 0.02 -0.03 -0.04 2.10 2.11 1lkiA1 THR 65 H 0.05 0.07 -0.22 -0.55 8.28 7.63 1lkiA1 THR 65 HA 0.04 0.05 0.12 -0.75 4.39 3.85 1lkiA1 THR 65 HB 0.06 -0.02 0.03 -0.04 4.32 4.35 1lkiA1 THR 65 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 1lkiA1 ASP 66 H 0.11 0.06 -0.18 -0.55 8.40 7.84 1lkiA1 ASP 66 HA 0.03 0.23 0.89 -0.75 4.63 5.03 1lkiA1 ASP 66 HB2 0.11 -0.08 -0.01 -0.04 2.71 2.69 1lkiA1 ASP 66 HB3 0.18 0.01 -0.01 -0.04 2.70 2.83 1lkiA1 PHE 67 H 0.16 0.32 -0.42 -0.55 8.34 7.84 1lkiA1 PHE 67 HA -0.27 0.11 0.45 -0.75 4.62 4.15 1lkiA1 PHE 67 HB2 -0.00 0.00 0.09 -0.04 3.15 3.20 1lkiA1 PHE 67 HB3 -0.03 -0.00 0.07 -0.04 3.06 3.06 1lkiA1 PHE 67 HD2 0.04 0.07 -0.08 -0.04 7.28 7.27 1lkiA1 PHE 67 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.35 1lkiA1 PHE 67 HZ 0.12 -0.06 -0.07 -0.04 7.32 7.28 1lkiA1 PRO 68 HA -0.16 -0.00 0.46 -0.51 4.44 4.23 1lkiA1 PRO 68 HB2 -0.26 -0.03 0.02 -0.04 2.28 1.98 1lkiA1 PRO 68 HB3 -0.17 0.01 0.04 -0.04 2.02 1.87 1lkiA1 PRO 68 HG2 -0.57 0.03 0.09 -0.04 2.03 1.54 1lkiA1 PRO 68 HG3 -0.71 0.08 0.08 -0.04 2.03 1.44 1lkiA1 PRO 68 HD2 -1.67 0.03 0.19 -0.04 3.68 2.19 1lkiA1 PRO 68 HD3 -1.53 0.21 0.26 -0.04 3.65 2.55 1lkiA1 SER 69 H 0.01 0.06 0.16 -0.55 8.46 8.14 1lkiA1 SER 69 HA 0.07 0.08 0.52 -0.75 4.49 4.40 1lkiA1 SER 69 HB2 0.07 -0.01 0.13 -0.04 3.95 4.11 1lkiA1 SER 69 HB3 0.12 -0.06 -0.14 -0.04 3.93 3.81 1lkiA1 PHE 70 H 0.08 0.19 0.11 -0.55 8.34 8.17 1lkiA1 PHE 70 HA 0.06 0.16 0.60 -0.75 4.62 4.69 1lkiA1 PHE 70 HB2 0.08 0.11 -0.13 -0.04 3.15 3.17 1lkiA1 PHE 70 HB3 0.04 -0.02 0.05 -0.04 3.06 3.09 1lkiA1 PHE 70 HD2 0.06 0.01 -0.17 -0.04 7.28 7.14 1lkiA1 PHE 70 HE2 0.12 0.08 -0.07 -0.04 7.38 7.47 1lkiA1 PHE 70 HZ 0.06 0.04 -0.07 -0.04 7.32 7.31 1lkiA1 HIS 71 H -0.34 0.22 -0.02 -0.55 8.41 7.72 1lkiA1 HIS 71 HA -0.27 0.18 0.96 -0.75 4.63 4.74 1lkiA1 HIS 71 HB2 -0.23 0.01 0.11 -0.04 3.26 3.11 1lkiA1 HIS 71 HB3 -0.19 -0.04 -0.01 -0.04 3.20 2.92 1lkiA1 HIS 71 HD2 -0.08 -0.01 -0.03 -0.04 6.97 6.80 1lkiA1 HIS 71 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.64 1lkiA1 GLY 72 H -0.28 0.22 0.03 -0.55 8.43 7.85 1lkiA1 GLY 72 HA2 -0.43 0.16 0.54 -0.51 4.01 3.77 1lkiA1 GLY 72 HA3 -0.11 0.11 0.21 -0.51 4.01 3.72 1lkiA1 ASN 73 H -0.11 0.01 -0.09 -0.55 8.53 7.80 1lkiA1 ASN 73 HA -0.07 0.26 0.83 -0.75 4.76 5.02 1lkiA1 ASN 73 HB2 -0.03 -0.06 0.00 -0.04 2.88 2.75 1lkiA1 ASN 73 HB3 -0.04 0.01 0.18 -0.04 2.79 2.90 1lkiA1 ASN 73 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 1lkiA1 ASN 73 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72 1lkiA1 GLY 74 H -0.14 0.10 -0.40 -0.55 8.43 7.43 1lkiA1 GLY 74 HA2 -0.08 0.11 0.72 -0.51 4.01 4.26 1lkiA1 GLY 74 HA3 -0.11 0.00 0.30 -0.51 4.01 3.69 1lkiA1 THR 75 H -0.08 0.06 0.12 -0.55 8.28 7.83 1lkiA1 THR 75 HA -0.05 0.22 0.68 -0.75 4.39 4.48 1lkiA1 THR 75 HB -0.05 -0.02 0.20 -0.04 4.32 4.40 1lkiA1 THR 75 HG23 -0.05 0.04 0.09 -0.04 1.22 1.26 1lkiA1 GLU 76 H -0.03 0.17 0.14 -0.55 8.60 8.34 1lkiA1 GLU 76 HA -0.04 0.21 0.44 -0.75 4.29 4.14 1lkiA1 GLU 76 HB2 0.05 0.10 0.11 -0.04 2.09 2.31 1lkiA1 GLU 76 HB3 0.07 -0.03 0.17 -0.04 1.99 2.16 1lkiA1 GLU 76 HG2 0.13 -0.00 -0.34 -0.04 2.34 2.08 1lkiA1 GLU 76 HG3 0.16 0.01 -0.04 -0.04 2.34 2.42 1lkiA1 LYS 77 H -0.28 0.11 -0.04 -0.55 8.42 7.65 1lkiA1 LYS 77 HA -0.57 0.09 0.38 -0.75 4.32 3.46 1lkiA1 LYS 77 HB2 -1.19 0.05 0.09 -0.04 1.87 0.78 1lkiA1 LYS 77 HB3 -0.35 -0.06 0.03 -0.04 1.79 1.36 1lkiA1 LYS 77 HG2 -0.30 -0.03 -0.15 -0.04 1.46 0.94 1lkiA1 LYS 77 HG3 -0.67 0.06 0.01 -0.04 1.46 0.82 1lkiA1 LYS 77 HD2 -0.18 0.02 -0.00 -0.04 1.69 1.49 1lkiA1 LYS 77 HD3 -0.17 -0.05 -0.09 -0.04 1.68 1.34 1lkiA1 LYS 77 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.80 1lkiA1 LYS 77 HE3 -0.08 0.03 -0.02 -0.04 2.99 2.89 1lkiA1 THR 78 H -0.15 0.04 -0.42 -0.55 8.28 7.20 1lkiA1 THR 78 HA -0.09 0.09 0.47 -0.75 4.39 4.11 1lkiA1 THR 78 HB -0.11 0.05 0.13 -0.04 4.32 4.35 1lkiA1 THR 78 HG23 -0.13 0.03 -0.01 -0.04 1.22 1.07 1lkiA1 LYS 79 H -0.08 0.46 -0.15 -0.55 8.42 8.10 1lkiA1 LYS 79 HA -0.07 0.08 0.32 -0.75 4.32 3.89 1lkiA1 LYS 79 HB2 -0.01 0.09 0.17 -0.04 1.87 2.07 1lkiA1 LYS 79 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.66 1lkiA1 LYS 79 HG2 -0.24 0.01 0.14 -0.04 1.46 1.33 1lkiA1 LYS 79 HG3 -0.15 0.21 -0.09 -0.04 1.46 1.39 1lkiA1 LYS 79 HD2 -0.49 -0.07 0.06 -0.04 1.69 1.15 1lkiA1 LYS 79 HD3 -0.25 0.23 0.08 -0.04 1.68 1.69 1lkiA1 LYS 79 HE2 -0.29 -0.16 0.01 -0.04 2.99 2.52 1lkiA1 LYS 79 HE3 -0.65 0.25 0.09 -0.04 2.99 2.64 1lkiA1 LEU 80 H 0.08 0.44 -0.32 -0.55 8.37 8.02 1lkiA1 LEU 80 HA 0.29 0.04 0.34 -0.75 4.35 4.26 1lkiA1 LEU 80 HB2 0.05 0.09 0.12 -0.04 1.64 1.85 1lkiA1 LEU 80 HB3 0.13 -0.02 0.01 -0.04 1.64 1.71 1lkiA1 LEU 80 HG 0.26 0.08 -0.03 -0.04 1.64 1.91 1lkiA1 LEU 80 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.97 1lkiA1 LEU 80 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.97 1lkiA1 VAL 81 H 0.03 0.51 -0.08 -0.55 8.24 8.15 1lkiA1 VAL 81 HA 0.07 0.01 0.41 -0.75 4.13 3.87 1lkiA1 VAL 81 HB -0.01 0.08 0.22 -0.04 2.12 2.37 1lkiA1 VAL 81 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1lkiA1 VAL 81 HG23 -0.05 0.02 0.05 -0.04 0.95 0.92 1lkiA1 GLU 82 H 0.11 0.59 -0.10 -0.55 8.60 8.65 1lkiA1 GLU 82 HA 0.14 0.04 0.39 -0.75 4.29 4.11 1lkiA1 GLU 82 HB2 0.24 0.11 0.11 -0.04 2.09 2.51 1lkiA1 GLU 82 HB3 0.25 0.05 0.11 -0.04 1.99 2.36 1lkiA1 GLU 82 HG2 0.03 0.01 0.11 -0.04 2.34 2.45 1lkiA1 GLU 82 HG3 -0.06 0.02 -0.03 -0.04 2.34 2.22 1lkiA1 LEU 83 H 0.33 0.48 -0.19 -0.55 8.37 8.44 1lkiA1 LEU 83 HA 0.16 0.01 0.35 -0.75 4.35 4.11 1lkiA1 LEU 83 HB2 0.39 0.07 0.10 -0.04 1.64 2.16 1lkiA1 LEU 83 HB3 0.21 0.08 0.15 -0.04 1.64 2.03 1lkiA1 LEU 83 HG -0.01 -0.04 -0.20 -0.04 1.64 1.34 1lkiA1 LEU 83 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 1lkiA1 LEU 83 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 1lkiA1 TYR 84 H 0.24 0.51 -0.25 -0.55 8.29 8.25 1lkiA1 TYR 84 HA 0.02 -0.02 0.35 -0.75 4.56 4.15 1lkiA1 TYR 84 HB2 0.04 0.05 0.09 -0.04 3.06 3.19 1lkiA1 TYR 84 HB3 0.04 0.13 0.13 -0.04 2.98 3.24 1lkiA1 TYR 84 HD2 0.02 0.01 -0.18 -0.04 7.15 6.96 1lkiA1 TYR 84 HE2 0.01 0.08 -0.04 -0.04 6.85 6.86 1lkiA1 ARG 85 H 0.19 0.51 -0.12 -0.55 8.46 8.49 1lkiA1 ARG 85 HA 0.13 0.01 0.45 -0.75 4.34 4.16 1lkiA1 ARG 85 HB2 0.10 0.09 0.24 -0.04 1.90 2.29 1lkiA1 ARG 85 HB3 0.04 -0.04 0.10 -0.04 1.80 1.86 1lkiA1 ARG 85 HG2 0.12 0.01 0.20 -0.04 1.67 1.95 1lkiA1 ARG 85 HG3 0.14 0.01 0.10 -0.04 1.67 1.88 1lkiA1 ARG 85 HD2 0.05 -0.05 0.06 -0.04 3.22 3.24 1lkiA1 ARG 85 HD3 0.05 -0.01 0.08 -0.04 3.22 3.29 1lkiA1 MET 86 H 0.05 0.57 -0.13 -0.55 8.47 8.42 1lkiA1 MET 86 HA -0.13 0.02 0.34 -0.75 4.52 4.00 1lkiA1 MET 86 HB2 0.03 0.11 0.07 -0.04 2.15 2.32 1lkiA1 MET 86 HB3 0.00 0.03 0.14 -0.04 2.03 2.16 1lkiA1 MET 86 HG2 -0.06 -0.08 -0.14 -0.04 2.63 2.31 1lkiA1 MET 86 HG3 -0.27 0.02 0.01 -0.04 2.56 2.28 1lkiA1 MET 86 HE3 0.10 -0.02 -0.11 -0.04 2.10 2.03 1lkiA1 VAL 87 H -0.07 0.67 -0.02 -0.55 8.24 8.27 1lkiA1 VAL 87 HA -0.07 -0.01 0.48 -0.75 4.13 3.77 1lkiA1 VAL 87 HB -0.15 0.13 0.14 -0.04 2.12 2.20 1lkiA1 VAL 87 HG13 -0.12 -0.02 -0.00 -0.04 0.97 0.79 1lkiA1 VAL 87 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.88 1lkiA1 ALA 88 H -0.21 0.65 -0.11 -0.55 8.40 8.18 1lkiA1 ALA 88 HA -0.17 -0.02 0.40 -0.75 4.34 3.78 1lkiA1 ALA 88 HB3 -0.17 0.02 0.06 -0.04 1.41 1.29 1lkiA1 TYR 89 H 0.05 0.59 -0.07 -0.55 8.29 8.31 1lkiA1 TYR 89 HA -0.09 0.03 0.58 -0.75 4.56 4.32 1lkiA1 TYR 89 HB2 -0.11 0.07 0.16 -0.04 3.06 3.14 1lkiA1 TYR 89 HB3 -0.19 0.14 0.25 -0.04 2.98 3.14 1lkiA1 TYR 89 HD2 -0.19 0.04 -0.10 -0.04 7.15 6.86 1lkiA1 TYR 89 HE2 -0.07 0.02 0.02 -0.04 6.85 6.78 1lkiA1 LEU 90 H 0.02 0.68 0.01 -0.55 8.37 8.54 1lkiA1 LEU 90 HA -0.12 -0.02 0.33 -0.75 4.35 3.78 1lkiA1 LEU 90 HB2 -0.06 0.17 0.22 -0.04 1.64 1.93 1lkiA1 LEU 90 HB3 -0.17 -0.03 -0.04 -0.04 1.64 1.36 1lkiA1 LEU 90 HG -0.27 -0.06 -0.01 -0.04 1.64 1.26 1lkiA1 LEU 90 HD13 0.18 -0.01 0.01 -0.04 0.93 1.08 1lkiA1 LEU 90 HD23 0.16 0.02 -0.07 -0.04 0.89 0.95 1lkiA1 SER 91 H -0.12 0.83 -0.09 -0.55 8.46 8.53 1lkiA1 SER 91 HA -0.13 -0.06 0.38 -0.75 4.49 3.93 1lkiA1 SER 91 HB2 -0.11 -0.01 0.09 -0.04 3.95 3.88 1lkiA1 SER 91 HB3 -0.12 0.11 0.16 -0.04 3.93 4.05 1lkiA1 ALA 92 H -0.14 0.58 -0.14 -0.55 8.40 8.15 1lkiA1 ALA 92 HA -0.10 -0.02 0.48 -0.75 4.34 3.95 1lkiA1 ALA 92 HB3 -0.14 0.04 0.17 -0.04 1.41 1.44 1lkiA1 SER 93 H -0.29 0.69 -0.03 -0.55 8.46 8.29 1lkiA1 SER 93 HA -0.19 -0.01 0.41 -0.75 4.49 3.94 1lkiA1 SER 93 HB2 -0.26 0.13 0.18 -0.04 3.95 3.96 1lkiA1 SER 93 HB3 -0.17 -0.09 0.00 -0.04 3.93 3.63 1lkiA1 LEU 94 H -0.15 0.79 0.02 -0.55 8.37 8.49 1lkiA1 LEU 94 HA -0.09 -0.04 0.48 -0.75 4.35 3.94 1lkiA1 LEU 94 HB2 -0.13 0.23 0.18 -0.04 1.64 1.88 1lkiA1 LEU 94 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.44 1lkiA1 LEU 94 HG -0.10 -0.06 0.04 -0.04 1.64 1.48 1lkiA1 LEU 94 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 1lkiA1 LEU 94 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.53 1lkiA1 THR 95 H -0.09 0.60 -0.23 -0.55 8.28 8.02 1lkiA1 THR 95 HA -0.04 -0.02 0.54 -0.75 4.39 4.11 1lkiA1 THR 95 HB -0.07 0.20 0.20 -0.04 4.32 4.62 1lkiA1 THR 95 HG23 -0.04 -0.03 -0.05 -0.04 1.22 1.06 1lkiA1 ASN 96 H -0.07 0.49 -0.13 -0.55 8.53 8.27 1lkiA1 ASN 96 HA -0.03 0.00 0.44 -0.75 4.76 4.42 1lkiA1 ASN 96 HB2 -0.07 0.19 0.23 -0.04 2.88 3.19 1lkiA1 ASN 96 HB3 -0.04 -0.11 0.03 -0.04 2.79 2.64 1lkiA1 ASN 96 HD21 -0.08 -0.03 -0.00 -0.04 7.03 6.87 1lkiA1 ASN 96 HD22 -0.11 0.04 -0.01 -0.04 7.74 7.62 1lkiA1 ILE 97 H -0.04 0.59 0.02 -0.55 8.25 8.27 1lkiA1 ILE 97 HA 0.02 -0.01 0.45 -0.75 4.18 3.88 1lkiA1 ILE 97 HB -0.03 0.10 0.19 -0.04 1.89 2.10 1lkiA1 ILE 97 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 1lkiA1 ILE 97 HG13 -0.03 0.12 0.06 -0.04 1.21 1.32 1lkiA1 ILE 97 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 1lkiA1 ILE 97 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.72 1lkiA1 THR 98 H -0.02 0.68 -0.13 -0.55 8.28 8.26 1lkiA1 THR 98 HA 0.01 -0.03 0.37 -0.75 4.39 3.99 1lkiA1 THR 98 HB -0.02 0.16 0.16 -0.04 4.32 4.58 1lkiA1 THR 98 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07 1lkiA1 ARG 99 H -0.01 0.50 -0.16 -0.55 8.46 8.24 1lkiA1 ARG 99 HA -0.01 0.02 0.52 -0.75 4.34 4.12 1lkiA1 ARG 99 HB2 -0.01 0.13 0.15 -0.04 1.90 2.12 1lkiA1 ARG 99 HB3 -0.01 -0.05 -0.05 -0.04 1.80 1.65 1lkiA1 ARG 99 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1lkiA1 ARG 99 HG3 -0.02 0.01 0.06 -0.04 1.67 1.68 1lkiA1 ARG 99 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 1lkiA1 ARG 99 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1lkiA1 ASP 100 H 0.00 0.57 -0.09 -0.55 8.40 8.34 1lkiA1 ASP 100 HA 0.01 0.02 0.60 -0.75 4.63 4.51 1lkiA1 ASP 100 HB2 0.02 0.18 0.15 -0.04 2.71 3.02 1lkiA1 ASP 100 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 1lkiA1 GLN 101 H 0.01 0.72 -0.07 -0.55 8.47 8.59 1lkiA1 GLN 101 HA -0.03 -0.04 0.38 -0.75 4.36 3.92 1lkiA1 GLN 101 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 1lkiA1 GLN 101 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 1lkiA1 GLN 101 HG2 0.07 0.08 0.02 -0.04 2.40 2.53 1lkiA1 GLN 101 HG3 0.12 -0.05 -0.07 -0.04 2.39 2.36 1lkiA1 GLN 101 HE21 -0.16 0.01 -0.06 -0.04 6.97 6.72 1lkiA1 GLN 101 HE22 0.04 -0.02 -0.10 -0.04 7.69 7.58 1lkiA1 LYS 102 H -0.01 0.48 -0.17 -0.55 8.42 8.17 1lkiA1 LYS 102 HA -0.02 0.02 0.26 -0.75 4.32 3.83 1lkiA1 LYS 102 HB2 -0.01 0.15 0.13 -0.04 1.87 2.10 1lkiA1 LYS 102 HB3 -0.01 -0.02 -0.14 -0.04 1.79 1.58 1lkiA1 LYS 102 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1lkiA1 LYS 102 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1lkiA1 LYS 102 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1lkiA1 LYS 102 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1lkiA1 LYS 102 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1lkiA1 LYS 102 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1lkiA1 VAL 103 H -0.01 0.26 -0.50 -0.55 8.24 7.45 1lkiA1 VAL 103 HA -0.01 0.08 0.73 -0.75 4.13 4.18 1lkiA1 VAL 103 HB -0.00 0.13 0.14 -0.04 2.12 2.35 1lkiA1 VAL 103 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.77 1lkiA1 VAL 103 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 1lkiA1 LEU 104 H -0.01 0.55 0.11 -0.55 8.37 8.48 1lkiA1 LEU 104 HA -0.00 0.03 0.65 -0.75 4.35 4.27 1lkiA1 LEU 104 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 1lkiA1 LEU 104 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.51 1lkiA1 LEU 104 HG 0.00 0.18 0.05 -0.04 1.64 1.83 1lkiA1 LEU 104 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1lkiA1 LEU 104 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1lkiA1 ASN 105 H -0.04 0.74 -0.13 -0.55 8.53 8.55 1lkiA1 ASN 105 HA -0.04 0.17 0.84 -0.75 4.76 4.98 1lkiA1 ASN 105 HB2 -0.09 -0.01 0.17 -0.04 2.88 2.91 1lkiA1 ASN 105 HB3 -0.08 -0.12 0.18 -0.04 2.79 2.73 1lkiA1 ASN 105 HD21 -0.19 -0.00 -0.08 -0.04 7.03 6.72 1lkiA1 ASN 105 HD22 -0.20 -0.08 -0.08 -0.04 7.74 7.34 1lkiA1 PRO 106 HA -0.02 0.18 0.37 -0.51 4.44 4.46 1lkiA1 PRO 106 HB2 -0.01 -0.07 -0.00 -0.04 2.28 2.16 1lkiA1 PRO 106 HB3 -0.01 0.19 0.14 -0.04 2.02 2.29 1lkiA1 PRO 106 HG2 -0.01 -0.07 -0.00 -0.04 2.03 1.90 1lkiA1 PRO 106 HG3 -0.01 0.06 0.02 -0.04 2.03 2.06 1lkiA1 PRO 106 HD2 -0.02 0.13 -0.10 -0.04 3.68 3.64 1lkiA1 PRO 106 HD3 -0.02 0.30 -0.54 -0.04 3.65 3.36 1lkiA1 THR 107 H -0.03 0.12 -0.38 -0.55 8.28 7.44 1lkiA1 THR 107 HA -0.02 0.20 0.79 -0.75 4.39 4.61 1lkiA1 THR 107 HB -0.02 -0.04 0.14 -0.04 4.32 4.37 1lkiA1 THR 107 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.14 1lkiA1 ALA 108 H -0.04 0.52 -0.31 -0.55 8.40 8.03 1lkiA1 ALA 108 HA -0.04 0.03 0.48 -0.75 4.34 4.05 1lkiA1 ALA 108 HB3 -0.07 0.05 0.15 -0.04 1.41 1.49 1lkiA1 VAL 109 H -0.03 0.41 0.26 -0.55 8.24 8.34 1lkiA1 VAL 109 HA -0.02 0.16 0.57 -0.75 4.13 4.09 1lkiA1 VAL 109 HB -0.02 -0.03 0.16 -0.04 2.12 2.19 1lkiA1 VAL 109 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1lkiA1 VAL 109 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.95 1lkiA1 SER 110 H -0.03 0.15 0.06 -0.55 8.46 8.10 1lkiA1 SER 110 HA -0.02 0.08 0.42 -0.75 4.49 4.22 1lkiA1 SER 110 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 1lkiA1 SER 110 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 1lkiA1 LEU 111 H -0.03 0.09 -0.42 -0.55 8.37 7.47 1lkiA1 LEU 111 HA -0.01 0.06 0.47 -0.75 4.35 4.12 1lkiA1 LEU 111 HB2 -0.06 0.06 -0.01 -0.04 1.64 1.58 1lkiA1 LEU 111 HB3 -0.04 0.13 0.03 -0.04 1.64 1.71 1lkiA1 LEU 111 HG 0.02 -0.01 -0.25 -0.04 1.64 1.36 1lkiA1 LEU 111 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.83 1lkiA1 LEU 111 HD23 -0.10 0.04 -0.04 -0.04 0.89 0.75 1lkiA1 GLN 112 H -0.02 0.35 -0.23 -0.55 8.47 8.02 1lkiA1 GLN 112 HA -0.00 0.02 0.39 -0.75 4.36 4.01 1lkiA1 GLN 112 HB2 -0.01 0.13 0.21 -0.04 2.15 2.44 1lkiA1 GLN 112 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.92 1lkiA1 GLN 112 HG2 -0.02 0.13 0.07 -0.04 2.40 2.53 1lkiA1 GLN 112 HG3 -0.01 0.02 0.03 -0.04 2.39 2.38 1lkiA1 GLN 112 HE21 -0.01 0.40 0.15 -0.04 6.97 7.47 1lkiA1 GLN 112 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.52 1lkiA1 VAL 113 H -0.01 0.51 -0.09 -0.55 8.24 8.10 1lkiA1 VAL 113 HA -0.01 0.03 0.53 -0.75 4.13 3.92 1lkiA1 VAL 113 HB -0.01 0.04 0.16 -0.04 2.12 2.27 1lkiA1 VAL 113 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1lkiA1 VAL 113 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1lkiA1 LYS 114 H -0.00 0.59 -0.14 -0.55 8.42 8.31 1lkiA1 LYS 114 HA 0.01 -0.00 0.26 -0.75 4.32 3.84 1lkiA1 LYS 114 HB2 0.01 0.08 0.20 -0.04 1.87 2.12 1lkiA1 LYS 114 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 1lkiA1 LYS 114 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.37 1lkiA1 LYS 114 HG3 -0.00 0.13 0.09 -0.04 1.46 1.63 1lkiA1 LYS 114 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1lkiA1 LYS 114 HD3 0.01 -0.01 -0.14 -0.04 1.68 1.50 1lkiA1 LYS 114 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1lkiA1 LYS 114 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1lkiA1 LEU 115 H 0.01 0.60 -0.15 -0.55 8.37 8.28 1lkiA1 LEU 115 HA 0.00 -0.01 0.32 -0.75 4.35 3.91 1lkiA1 LEU 115 HB2 0.01 0.26 0.20 -0.04 1.64 2.07 1lkiA1 LEU 115 HB3 -0.01 0.01 0.01 -0.04 1.64 1.61 1lkiA1 LEU 115 HG -0.00 0.01 0.00 -0.04 1.64 1.62 1lkiA1 LEU 115 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1lkiA1 LEU 115 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 1lkiA1 ASN 116 H -0.01 0.60 -0.05 -0.55 8.53 8.53 1lkiA1 ASN 116 HA -0.02 -0.01 0.38 -0.75 4.76 4.35 1lkiA1 ASN 116 HB2 -0.01 0.14 0.17 -0.04 2.88 3.13 1lkiA1 ASN 116 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 1lkiA1 ASN 116 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1lkiA1 ASN 116 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.63 1lkiA1 ALA 117 H -0.00 0.54 -0.20 -0.55 8.40 8.19 1lkiA1 ALA 117 HA -0.01 -0.01 0.45 -0.75 4.34 4.03 1lkiA1 ALA 117 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 1lkiA1 THR 118 H 0.00 0.51 -0.11 -0.55 8.28 8.12 1lkiA1 THR 118 HA 0.01 -0.01 0.41 -0.75 4.39 4.05 1lkiA1 THR 118 HB -0.01 0.16 0.19 -0.04 4.32 4.62 1lkiA1 THR 118 HG23 -0.06 -0.02 -0.16 -0.04 1.22 0.94 1lkiA1 ILE 119 H -0.04 0.62 0.05 -0.55 8.25 8.33 1lkiA1 ILE 119 HA -0.07 -0.02 0.51 -0.75 4.18 3.86 1lkiA1 ILE 119 HB -0.03 0.11 0.12 -0.04 1.89 2.04 1lkiA1 ILE 119 HG12 -0.07 -0.02 0.02 -0.04 1.49 1.37 1lkiA1 ILE 119 HG13 -0.06 0.12 0.07 -0.04 1.21 1.31 1lkiA1 ILE 119 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1lkiA1 ILE 119 HD13 -0.04 -0.01 -0.22 -0.04 0.88 0.57 1lkiA1 ASP 120 H -0.02 0.60 -0.25 -0.55 8.40 8.18 1lkiA1 ASP 120 HA -0.02 -0.00 0.52 -0.75 4.63 4.37 1lkiA1 ASP 120 HB2 -0.01 0.24 0.22 -0.04 2.71 3.12 1lkiA1 ASP 120 HB3 -0.01 -0.08 -0.01 -0.04 2.70 2.56 1lkiA1 VAL 121 H -0.01 0.46 -0.03 -0.55 8.24 8.10 1lkiA1 VAL 121 HA -0.01 0.03 0.68 -0.75 4.13 4.08 1lkiA1 VAL 121 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 1lkiA1 VAL 121 HG13 0.00 0.04 0.10 -0.04 0.97 1.07 1lkiA1 VAL 121 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.86 1lkiA1 MET 122 H -0.03 0.57 -0.16 -0.55 8.47 8.30 1lkiA1 MET 122 HA -0.05 -0.03 0.31 -0.75 4.52 4.00 1lkiA1 MET 122 HB2 -0.07 0.15 0.25 -0.04 2.15 2.44 1lkiA1 MET 122 HB3 -0.09 -0.02 0.04 -0.04 2.03 1.92 1lkiA1 MET 122 HG2 -0.07 -0.07 0.03 -0.04 2.63 2.49 1lkiA1 MET 122 HG3 -0.04 0.02 -0.00 -0.04 2.56 2.49 1lkiA1 MET 122 HE3 -0.31 -0.01 -0.07 -0.04 2.10 1.67 1lkiA1 ARG 123 H -0.04 0.54 -0.15 -0.55 8.46 8.26 1lkiA1 ARG 123 HA -0.05 0.03 0.44 -0.75 4.34 4.00 1lkiA1 ARG 123 HB2 -0.02 0.11 0.14 -0.04 1.90 2.09 1lkiA1 ARG 123 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 1lkiA1 ARG 123 HG2 -0.04 -0.04 0.00 -0.04 1.67 1.56 1lkiA1 ARG 123 HG3 -0.04 0.12 0.03 -0.04 1.67 1.74 1lkiA1 ARG 123 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1lkiA1 ARG 123 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1lkiA1 GLY 124 H -0.02 0.41 -0.21 -0.55 8.43 8.07 1lkiA1 GLY 124 HA2 -0.00 0.03 0.43 -0.51 4.01 3.96 1lkiA1 GLY 124 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 1lkiA1 LEU 125 H -0.03 0.61 -0.15 -0.55 8.37 8.26 1lkiA1 LEU 125 HA -0.02 -0.05 0.27 -0.75 4.35 3.80 1lkiA1 LEU 125 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 1lkiA1 LEU 125 HB3 -0.05 0.16 0.16 -0.04 1.64 1.87 1lkiA1 LEU 125 HG -0.07 -0.01 -0.16 -0.04 1.64 1.36 1lkiA1 LEU 125 HD13 -0.09 -0.03 0.03 -0.04 0.93 0.80 1lkiA1 LEU 125 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.70 1lkiA1 LEU 126 H -0.05 0.63 -0.09 -0.55 8.37 8.31 1lkiA1 LEU 126 HA -0.04 -0.04 0.37 -0.75 4.35 3.88 1lkiA1 LEU 126 HB2 -0.05 0.15 0.14 -0.04 1.64 1.84 1lkiA1 LEU 126 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 1lkiA1 LEU 126 HG -0.17 0.23 0.05 -0.04 1.64 1.71 1lkiA1 LEU 126 HD13 -0.18 -0.01 -0.12 -0.04 0.93 0.58 1lkiA1 LEU 126 HD23 -0.73 -0.05 -0.01 -0.04 0.89 0.06 1lkiA1 SER 127 H 0.03 0.58 -0.17 -0.55 8.46 8.35 1lkiA1 SER 127 HA 0.07 0.03 0.48 -0.75 4.49 4.32 1lkiA1 SER 127 HB2 0.02 0.15 0.22 -0.04 3.95 4.30 1lkiA1 SER 127 HB3 0.03 -0.05 -0.01 -0.04 3.93 3.86 1lkiA1 ASN 128 H 0.03 0.53 -0.13 -0.55 8.53 8.41 1lkiA1 ASN 128 HA 0.04 -0.03 0.33 -0.75 4.76 4.34 1lkiA1 ASN 128 HB2 0.01 0.14 0.10 -0.04 2.88 3.09 1lkiA1 ASN 128 HB3 0.02 -0.09 -0.03 -0.04 2.79 2.65 1lkiA1 ASN 128 HD21 0.02 -0.05 -0.09 -0.04 7.03 6.87 1lkiA1 ASN 128 HD22 0.00 -0.01 -0.19 -0.04 7.74 7.51 1lkiA1 VAL 129 H 0.07 0.65 -0.12 -0.55 8.24 8.29 1lkiA1 VAL 129 HA 0.08 -0.04 0.48 -0.75 4.13 3.89 1lkiA1 VAL 129 HB 0.24 0.10 0.13 -0.04 2.12 2.55 1lkiA1 VAL 129 HG13 0.19 -0.02 -0.06 -0.04 0.97 1.03 1lkiA1 VAL 129 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1lkiA1 LEU 130 H 0.17 0.71 -0.08 -0.55 8.37 8.63 1lkiA1 LEU 130 HA -0.10 -0.04 0.27 -0.75 4.35 3.73 1lkiA1 LEU 130 HB2 0.13 0.26 0.14 -0.04 1.64 2.14 1lkiA1 LEU 130 HB3 -0.00 0.07 -0.06 -0.04 1.64 1.60 1lkiA1 LEU 130 HG -0.17 0.01 -0.09 -0.04 1.64 1.35 1lkiA1 LEU 130 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.65 1lkiA1 LEU 130 HD23 -0.22 -0.03 -0.21 -0.04 0.89 0.39 1lkiA1 CYS 131 H 0.03 0.67 -0.13 -0.55 8.50 8.51 1lkiA1 CYS 131 HA -0.03 0.00 0.41 -0.75 4.58 4.21 1lkiA1 CYS 131 HB2 0.02 0.15 0.22 -0.04 2.97 3.32 1lkiA1 CYS 131 HB3 0.01 -0.10 0.07 -0.04 2.97 2.91 1lkiA1 ARG 132 H 0.04 0.53 -0.23 -0.55 8.46 8.25 1lkiA1 ARG 132 HA 0.02 -0.02 0.24 -0.75 4.34 3.82 1lkiA1 ARG 132 HB2 0.06 -0.02 0.10 -0.04 1.90 1.99 1lkiA1 ARG 132 HB3 0.09 0.19 0.19 -0.04 1.80 2.24 1lkiA1 ARG 132 HG2 0.16 -0.00 -0.05 -0.04 1.67 1.74 1lkiA1 ARG 132 HG3 0.17 -0.04 -0.17 -0.04 1.67 1.60 1lkiA1 ARG 132 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 1lkiA1 ARG 132 HD3 0.06 -0.06 -0.00 -0.04 3.22 3.17 1lkiA1 LEU 133 H 0.06 0.61 -0.14 -0.55 8.37 8.36 1lkiA1 LEU 133 HA 0.26 -0.03 0.31 -0.75 4.35 4.14 1lkiA1 LEU 133 HB2 0.01 0.28 0.11 -0.04 1.64 2.00 1lkiA1 LEU 133 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.42 1lkiA1 LEU 133 HG -0.02 -0.02 -0.07 -0.04 1.64 1.49 1lkiA1 LEU 133 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1lkiA1 LEU 133 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.61 1lkiA1 CYS 134 H 0.00 0.65 -0.19 -0.55 8.50 8.41 1lkiA1 CYS 134 HA -0.00 -0.18 0.65 -0.75 4.58 4.29 1lkiA1 CYS 134 HB2 -0.04 0.14 0.15 -0.04 2.97 3.17 1lkiA1 CYS 134 HB3 -0.03 -0.03 0.06 -0.04 2.97 2.92 1lkiA1 ASN 135 H -0.02 0.56 0.04 -0.55 8.53 8.57 1lkiA1 ASN 135 HA -0.03 0.08 0.30 -0.75 4.76 4.36 1lkiA1 ASN 135 HB2 -0.03 0.04 0.12 -0.04 2.88 2.96 1lkiA1 ASN 135 HB3 -0.03 -0.03 -0.01 -0.04 2.79 2.68 1lkiA1 ASN 135 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 1lkiA1 ASN 135 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1lkiA1 LYS 136 H -0.09 0.44 0.07 -0.55 8.42 8.28 1lkiA1 LYS 136 HA -0.21 0.11 0.74 -0.75 4.32 4.21 1lkiA1 LYS 136 HB2 -0.22 0.01 0.17 -0.04 1.87 1.78 1lkiA1 LYS 136 HB3 -0.88 0.01 -0.03 -0.04 1.79 0.84 1lkiA1 LYS 136 HG2 -0.26 0.02 0.08 -0.04 1.46 1.26 1lkiA1 LYS 136 HG3 -0.26 -0.06 0.02 -0.04 1.46 1.12 1lkiA1 LYS 136 HD2 -1.51 -0.05 -0.09 -0.04 1.69 -0.00 1lkiA1 LYS 136 HD3 -0.71 0.06 -0.05 -0.04 1.68 0.94 1lkiA1 LYS 136 HE2 -0.11 -0.05 0.00 -0.04 2.99 2.79 1lkiA1 LYS 136 HE3 -0.16 0.02 0.03 -0.04 2.99 2.84 1lkiA1 TYR 137 H -0.03 0.16 -0.18 -0.55 8.29 7.68 1lkiA1 TYR 137 HA -0.01 0.22 0.93 -0.75 4.56 4.95 1lkiA1 TYR 137 HB2 -0.02 0.15 0.14 -0.04 3.06 3.30 1lkiA1 TYR 137 HB3 -0.02 -0.03 0.09 -0.04 2.98 2.99 1lkiA1 TYR 137 HD2 0.00 0.07 -0.04 -0.04 7.15 7.14 1lkiA1 TYR 137 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1lkiA1 ARG 138 H 0.02 0.14 -0.24 -0.55 8.46 7.83 1lkiA1 ARG 138 HA 0.01 0.18 0.44 -0.75 4.34 4.21 1lkiA1 ARG 138 HB2 0.02 0.10 -0.25 -0.04 1.90 1.73 1lkiA1 ARG 138 HB3 0.01 -0.07 0.21 -0.04 1.80 1.91 1lkiA1 ARG 138 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.64 1lkiA1 ARG 138 HG3 -0.02 0.08 -0.13 -0.04 1.67 1.57 1lkiA1 ARG 138 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.13 1lkiA1 ARG 138 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1lkiA1 VAL 139 H 0.02 0.23 0.01 -0.55 8.24 7.95 1lkiA1 VAL 139 HA -0.03 0.14 0.27 -0.75 4.13 3.76 1lkiA1 VAL 139 HB 0.02 0.17 -0.06 -0.04 2.12 2.21 1lkiA1 VAL 139 HG13 -0.07 -0.04 -0.31 -0.04 0.97 0.51 1lkiA1 VAL 139 HG23 -0.06 0.00 0.00 -0.04 0.95 0.86 1lkiA1 GLY 140 H -0.01 0.02 -0.35 -0.55 8.43 7.53 1lkiA1 GLY 140 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 1lkiA1 GLY 140 HA3 -0.01 0.19 0.67 -0.51 4.01 4.34 1lkiA1 HIS 141 H -0.20 0.69 -0.19 -0.55 8.41 8.16 1lkiA1 HIS 141 HA -0.07 0.05 0.52 -0.75 4.63 4.38 1lkiA1 HIS 141 HB2 -0.03 0.14 -0.04 -0.04 3.26 3.29 1lkiA1 HIS 141 HB3 -0.02 -0.04 -0.02 -0.04 3.20 3.08 1lkiA1 HIS 141 HD2 -0.01 -0.05 -0.15 -0.04 6.97 6.72 1lkiA1 HIS 141 HE1 -0.01 -0.02 -0.10 -0.04 7.75 7.58 1lkiA1 VAL 142 H -0.01 0.61 0.22 -0.55 8.24 8.51 1lkiA1 VAL 142 HA -0.06 0.13 0.92 -0.75 4.13 4.38 1lkiA1 VAL 142 HB -0.28 -0.01 0.07 -0.04 2.12 1.86 1lkiA1 VAL 142 HG13 0.03 0.02 -0.08 -0.04 0.97 0.89 1lkiA1 VAL 142 HG23 -0.26 -0.01 -0.14 -0.04 0.95 0.49 1lkiA1 ASP 143 H 0.04 0.13 0.10 -0.55 8.40 8.12 1lkiA1 ASP 143 HA 0.10 0.14 0.83 -0.75 4.63 4.94 1lkiA1 ASP 143 HB2 0.05 -0.04 0.15 -0.04 2.71 2.83 1lkiA1 ASP 143 HB3 0.06 0.05 0.00 -0.04 2.70 2.77 1lkiA1 VAL 144 H 0.08 0.19 0.12 -0.55 8.24 8.08 1lkiA1 VAL 144 HA 0.10 0.17 0.89 -0.75 4.13 4.53 1lkiA1 VAL 144 HB 0.09 0.08 0.00 -0.04 2.12 2.26 1lkiA1 VAL 144 HG13 0.21 0.01 -0.14 -0.04 0.97 1.01 1lkiA1 VAL 144 HG23 0.07 0.01 -0.02 -0.04 0.95 0.96 1lkiA1 PRO 145 HA 0.04 0.05 0.43 -0.51 4.44 4.45 1lkiA1 PRO 145 HB2 0.08 0.08 -0.02 -0.04 2.28 2.38 1lkiA1 PRO 145 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 1lkiA1 PRO 145 HG2 -0.08 0.04 0.06 -0.04 2.03 2.01 1lkiA1 PRO 145 HG3 -0.02 -0.00 0.08 -0.04 2.03 2.05 1lkiA1 PRO 145 HD2 0.08 0.13 0.21 -0.04 3.68 4.05 1lkiA1 PRO 145 HD3 0.06 0.12 0.27 -0.04 3.65 4.06 1lkiA1 PRO 146 HA 0.04 0.07 0.63 -0.51 4.44 4.67 1lkiA1 PRO 146 HB2 0.03 0.01 -0.09 -0.04 2.28 2.19 1lkiA1 PRO 146 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1lkiA1 PRO 146 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1lkiA1 PRO 146 HG3 0.03 0.00 0.06 -0.04 2.03 2.08 1lkiA1 PRO 146 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1lkiA1 PRO 146 HD3 0.03 0.14 0.15 -0.04 3.65 3.93 1lkiA1 VAL 147 H -0.01 0.12 0.13 -0.55 8.24 7.94 1lkiA1 VAL 147 HA -0.02 0.21 0.84 -0.75 4.13 4.41 1lkiA1 VAL 147 HB -0.11 -0.06 0.12 -0.04 2.12 2.03 1lkiA1 VAL 147 HG13 -0.31 0.03 -0.08 -0.04 0.97 0.57 1lkiA1 VAL 147 HG23 -0.20 0.02 0.01 -0.04 0.95 0.73 1lkiA1 PRO 148 HA -0.09 0.02 0.36 -0.51 4.44 4.22 1lkiA1 PRO 148 HB2 -0.51 -0.02 -0.08 -0.04 2.28 1.63 1lkiA1 PRO 148 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 1lkiA1 PRO 148 HG2 -0.24 -0.02 0.02 -0.04 2.03 1.75 1lkiA1 PRO 148 HG3 0.08 0.04 0.03 -0.04 2.03 2.13 1lkiA1 PRO 148 HD2 -0.08 0.09 0.21 -0.04 3.68 3.86 1lkiA1 PRO 148 HD3 0.13 0.23 0.13 -0.04 3.65 4.10 1lkiA1 ASP 149 H -0.13 0.17 0.11 -0.55 8.40 8.01 1lkiA1 ASP 149 HA -0.14 0.17 0.81 -0.75 4.63 4.72 1lkiA1 ASP 149 HB2 -0.06 0.12 0.10 -0.04 2.71 2.83 1lkiA1 ASP 149 HB3 -0.05 -0.00 0.22 -0.04 2.70 2.83 1lkiA1 HIS 150 H -0.14 0.26 -0.06 -0.55 8.41 7.93 1lkiA1 HIS 150 HA 0.01 0.19 0.78 -0.75 4.63 4.86 1lkiA1 HIS 150 HB2 -0.00 0.06 -0.02 -0.04 3.26 3.26 1lkiA1 HIS 150 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 1lkiA1 HIS 150 HD2 0.00 0.04 -0.09 -0.04 6.97 6.88 1lkiA1 HIS 150 HE1 0.04 0.01 -0.08 -0.04 7.75 7.68 1lkiA1 SER 151 H 0.03 0.11 -0.27 -0.55 8.46 7.78 1lkiA1 SER 151 HA 0.05 0.11 0.11 -0.75 4.49 4.00 1lkiA1 SER 151 HB2 0.02 0.06 0.07 -0.04 3.95 4.06 1lkiA1 SER 151 HB3 0.01 -0.00 0.07 -0.04 3.93 3.97 1lkiA1 ASP 152 H 0.05 0.04 -0.37 -0.55 8.40 7.57 1lkiA1 ASP 152 HA 0.03 0.18 0.58 -0.75 4.63 4.67 1lkiA1 ASP 152 HB2 0.03 -0.00 0.09 -0.04 2.71 2.79 1lkiA1 ASP 152 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 1lkiA1 LYS 153 H 0.07 0.51 -0.23 -0.55 8.42 8.21 1lkiA1 LYS 153 HA 0.04 0.08 0.73 -0.75 4.32 4.42 1lkiA1 LYS 153 HB2 0.04 0.13 0.04 -0.04 1.87 2.03 1lkiA1 LYS 153 HB3 0.02 -0.12 0.11 -0.04 1.79 1.76 1lkiA1 LYS 153 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 1lkiA1 LYS 153 HG3 0.09 -0.06 -0.06 -0.04 1.46 1.38 1lkiA1 LYS 153 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1lkiA1 LYS 153 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 1lkiA1 LYS 153 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1lkiA1 LYS 153 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 1lkiA1 GLU 154 H 0.05 0.06 0.14 -0.55 8.60 8.31 1lkiA1 GLU 154 HA 0.05 0.14 0.48 -0.75 4.29 4.21 1lkiA1 GLU 154 HB2 0.06 0.07 0.20 -0.04 2.09 2.37 1lkiA1 GLU 154 HB3 0.10 -0.15 0.13 -0.04 1.99 2.03 1lkiA1 GLU 154 HG2 0.06 0.04 0.15 -0.04 2.34 2.54 1lkiA1 GLU 154 HG3 0.05 0.07 0.08 -0.04 2.34 2.50 1lkiA1 ALA 155 H 0.06 0.19 0.19 -0.55 8.40 8.30 1lkiA1 ALA 155 HA 0.05 0.14 0.47 -0.75 4.34 4.24 1lkiA1 ALA 155 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 1lkiA1 PHE 156 H 0.22 0.08 -0.16 -0.55 8.34 7.93 1lkiA1 PHE 156 HA 0.11 0.16 0.54 -0.75 4.62 4.68 1lkiA1 PHE 156 HB2 0.05 0.05 0.09 -0.04 3.15 3.30 1lkiA1 PHE 156 HB3 0.04 -0.06 0.05 -0.04 3.06 3.05 1lkiA1 PHE 156 HD2 0.08 0.01 -0.06 -0.04 7.28 7.28 1lkiA1 PHE 156 HE2 -0.08 0.04 -0.02 -0.04 7.38 7.28 1lkiA1 PHE 156 HZ -0.24 0.02 -0.03 -0.04 7.32 7.02 1lkiA1 GLN 157 H 0.12 0.07 -0.25 -0.55 8.47 7.87 1lkiA1 GLN 157 HA -0.05 0.06 0.45 -0.75 4.36 4.06 1lkiA1 GLN 157 HB2 0.03 0.26 0.11 -0.04 2.15 2.51 1lkiA1 GLN 157 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.93 1lkiA1 GLN 157 HG2 0.12 -0.08 0.07 -0.04 2.40 2.46 1lkiA1 GLN 157 HG3 0.05 -0.02 0.07 -0.04 2.39 2.45 1lkiA1 GLN 157 HE21 0.15 0.04 -0.01 -0.04 6.97 7.11 1lkiA1 GLN 157 HE22 0.17 -0.03 -0.01 -0.04 7.69 7.78 1lkiA1 ARG 158 H -0.00 0.39 -0.26 -0.55 8.46 8.03 1lkiA1 ARG 158 HA -0.03 0.02 0.46 -0.75 4.34 4.02 1lkiA1 ARG 158 HB2 0.02 0.11 0.07 -0.04 1.90 2.06 1lkiA1 ARG 158 HB3 0.03 -0.04 -0.04 -0.04 1.80 1.71 1lkiA1 ARG 158 HG2 0.03 -0.07 -0.10 -0.04 1.67 1.49 1lkiA1 ARG 158 HG3 0.03 0.18 -0.23 -0.04 1.67 1.61 1lkiA1 ARG 158 HD2 0.06 -0.14 -0.20 -0.04 3.22 2.90 1lkiA1 ARG 158 HD3 0.05 0.19 -0.13 -0.04 3.22 3.29 1lkiA1 LYS 159 H -0.04 0.50 -0.08 -0.55 8.42 8.25 1lkiA1 LYS 159 HA 0.03 0.02 0.49 -0.75 4.32 4.10 1lkiA1 LYS 159 HB2 -0.10 0.06 0.17 -0.04 1.87 1.96 1lkiA1 LYS 159 HB3 -0.36 -0.00 0.02 -0.04 1.79 1.40 1lkiA1 LYS 159 HG2 -0.12 -0.03 0.03 -0.04 1.46 1.30 1lkiA1 LYS 159 HG3 -0.02 0.14 0.12 -0.04 1.46 1.66 1lkiA1 LYS 159 HD2 0.13 -0.08 0.03 -0.04 1.69 1.73 1lkiA1 LYS 159 HD3 -0.05 0.06 0.03 -0.04 1.68 1.68 1lkiA1 LYS 159 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1lkiA1 LYS 159 HE3 0.05 -0.08 -0.07 -0.04 2.99 2.85 1lkiA1 LYS 160 H -0.17 0.56 -0.17 -0.55 8.42 8.09 1lkiA1 LYS 160 HA 0.26 0.07 0.45 -0.75 4.32 4.36 1lkiA1 LYS 160 HB2 -0.39 -0.01 0.13 -0.04 1.87 1.55 1lkiA1 LYS 160 HB3 -0.15 0.03 0.18 -0.04 1.79 1.82 1lkiA1 LYS 160 HG2 0.00 -0.02 -0.15 -0.04 1.46 1.25 1lkiA1 LYS 160 HG3 0.02 0.16 0.15 -0.04 1.46 1.75 1lkiA1 LYS 160 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1lkiA1 LYS 160 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.56 1lkiA1 LYS 160 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1lkiA1 LYS 160 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 1lkiA1 LEU 161 H -0.05 0.55 -0.10 -0.55 8.37 8.22 1lkiA1 LEU 161 HA -0.01 0.03 0.52 -0.75 4.35 4.14 1lkiA1 LEU 161 HB2 -0.08 0.08 0.13 -0.04 1.64 1.72 1lkiA1 LEU 161 HB3 -0.08 -0.07 -0.03 -0.04 1.64 1.43 1lkiA1 LEU 161 HG -0.11 0.12 0.10 -0.04 1.64 1.71 1lkiA1 LEU 161 HD13 -0.55 -0.03 -0.10 -0.04 0.93 0.20 1lkiA1 LEU 161 HD23 -0.10 -0.02 0.00 -0.04 0.89 0.74 1lkiA1 GLY 162 H 0.01 0.64 -0.10 -0.55 8.43 8.43 1lkiA1 GLY 162 HA2 -0.09 -0.02 0.58 -0.51 4.01 3.98 1lkiA1 GLY 162 HA3 -0.11 0.08 0.24 -0.51 4.01 3.71 1lkiA1 CYS 163 H 0.03 0.44 -0.32 -0.55 8.50 8.10 1lkiA1 CYS 163 HA -0.20 -0.02 0.53 -0.75 4.58 4.14 1lkiA1 CYS 163 HB2 0.25 0.13 0.13 -0.04 2.97 3.44 1lkiA1 CYS 163 HB3 0.25 0.26 0.15 -0.04 2.97 3.58 1lkiA1 GLN 164 H 0.06 0.52 -0.03 -0.55 8.47 8.47 1lkiA1 GLN 164 HA 0.09 0.17 0.15 -0.75 4.36 4.01 1lkiA1 GLN 164 HB2 0.05 0.01 0.20 -0.04 2.15 2.37 1lkiA1 GLN 164 HB3 0.05 -0.09 -0.01 -0.04 2.02 1.93 1lkiA1 GLN 164 HG2 0.07 0.01 -0.05 -0.04 2.40 2.39 1lkiA1 GLN 164 HG3 0.05 0.22 0.05 -0.04 2.39 2.68 1lkiA1 GLN 164 HE21 0.03 -0.11 -0.08 -0.04 6.97 6.77 1lkiA1 GLN 164 HE22 0.04 0.02 -0.12 -0.04 7.69 7.58 1lkiA1 LEU 165 H 0.04 0.59 -0.10 -0.55 8.37 8.35 1lkiA1 LEU 165 HA 0.14 -0.01 0.48 -0.75 4.35 4.22 1lkiA1 LEU 165 HB2 0.08 0.08 0.15 -0.04 1.64 1.92 1lkiA1 LEU 165 HB3 -0.01 0.10 0.14 -0.04 1.64 1.83 1lkiA1 LEU 165 HG 0.15 -0.07 -0.16 -0.04 1.64 1.52 1lkiA1 LEU 165 HD13 0.31 -0.00 0.01 -0.04 0.93 1.20 1lkiA1 LEU 165 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.76 1lkiA1 LEU 166 H -0.01 0.56 -0.17 -0.55 8.37 8.20 1lkiA1 LEU 166 HA 0.20 -0.04 0.44 -0.75 4.35 4.20 1lkiA1 LEU 166 HB2 0.12 0.15 0.14 -0.04 1.64 2.02 1lkiA1 LEU 166 HB3 0.28 -0.09 0.04 -0.04 1.64 1.83 1lkiA1 LEU 166 HG -0.21 0.18 0.08 -0.04 1.64 1.65 1lkiA1 LEU 166 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.58 1lkiA1 LEU 166 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.80 1lkiA1 GLY 167 H 0.15 0.65 -0.20 -0.55 8.43 8.49 1lkiA1 GLY 167 HA2 -0.42 -0.06 0.37 -0.51 4.01 3.39 1lkiA1 GLY 167 HA3 -0.02 0.30 0.27 -0.51 4.01 4.05 1lkiA1 THR 168 H -0.02 0.53 -0.23 -0.55 8.28 8.02 1lkiA1 THR 168 HA -0.21 -0.02 0.38 -0.75 4.39 3.79 1lkiA1 THR 168 HB -0.20 0.14 0.20 -0.04 4.32 4.42 1lkiA1 THR 168 HG23 -0.83 -0.01 -0.09 -0.04 1.22 0.24 1lkiA1 TYR 169 H 0.11 0.75 0.04 -0.55 8.29 8.65 1lkiA1 TYR 169 HA 0.02 -0.04 0.33 -0.75 4.56 4.11 1lkiA1 TYR 169 HB2 0.17 0.00 0.09 -0.04 3.06 3.28 1lkiA1 TYR 169 HB3 0.04 0.11 0.19 -0.04 2.98 3.27 1lkiA1 TYR 169 HD2 0.07 0.02 0.00 -0.04 7.15 7.20 1lkiA1 TYR 169 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.76 1lkiA1 LYS 170 H -0.11 0.63 -0.19 -0.55 8.42 8.19 1lkiA1 LYS 170 HA -0.44 -0.05 0.32 -0.75 4.32 3.39 1lkiA1 LYS 170 HB2 -0.19 -0.12 -0.08 -0.04 1.87 1.44 1lkiA1 LYS 170 HB3 -0.24 0.33 0.13 -0.04 1.79 1.97 1lkiA1 LYS 170 HG2 -0.31 0.11 -0.08 -0.04 1.46 1.14 1lkiA1 LYS 170 HG3 -0.21 -0.09 -0.13 -0.04 1.46 0.99 1lkiA1 LYS 170 HD2 -0.23 -0.12 -0.02 -0.04 1.69 1.28 1lkiA1 LYS 170 HD3 -0.79 0.04 -0.03 -0.04 1.68 0.86 1lkiA1 LYS 170 HE2 -0.95 0.06 -0.01 -0.04 2.99 2.04 1lkiA1 LYS 170 HE3 -0.34 0.02 -0.03 -0.04 2.99 2.60 1lkiA1 GLN 171 H -0.21 0.42 -0.23 -0.55 8.47 7.91 1lkiA1 GLN 171 HA -0.14 0.07 0.63 -0.75 4.36 4.16 1lkiA1 GLN 171 HB2 -0.17 0.20 0.18 -0.04 2.15 2.32 1lkiA1 GLN 171 HB3 -0.15 -0.00 0.06 -0.04 2.02 1.89 1lkiA1 GLN 171 HG2 -0.09 -0.05 0.06 -0.04 2.40 2.27 1lkiA1 GLN 171 HG3 -0.12 -0.02 0.03 -0.04 2.39 2.25 1lkiA1 GLN 171 HE21 -0.06 -0.02 -0.00 -0.04 6.97 6.85 1lkiA1 GLN 171 HE22 -0.07 -0.02 -0.01 -0.04 7.69 7.55 1lkiA1 VAL 172 H -0.18 0.60 0.05 -0.55 8.24 8.17 1lkiA1 VAL 172 HA -0.07 0.02 0.40 -0.75 4.13 3.72 1lkiA1 VAL 172 HB -0.05 0.07 0.05 -0.04 2.12 2.14 1lkiA1 VAL 172 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 1lkiA1 VAL 172 HG23 -0.32 0.04 0.01 -0.04 0.95 0.64 1lkiA1 ILE 173 H -0.20 0.70 -0.09 -0.55 8.25 8.12 1lkiA1 ILE 173 HA -0.09 -0.01 0.42 -0.75 4.18 3.74 1lkiA1 ILE 173 HB -0.37 0.12 0.08 -0.04 1.89 1.68 1lkiA1 ILE 173 HG12 -0.05 -0.02 -0.08 -0.04 1.49 1.30 1lkiA1 ILE 173 HG13 -0.08 -0.02 0.01 -0.04 1.21 1.08 1lkiA1 ILE 173 HG23 -0.33 0.03 -0.05 -0.04 0.93 0.54 1lkiA1 ILE 173 HD13 0.02 -0.02 0.02 -0.04 0.88 0.87 1lkiA1 SER 174 H -0.12 0.33 -0.34 -0.55 8.46 7.78 1lkiA1 SER 174 HA -0.06 0.00 0.24 -0.75 4.49 3.93 1lkiA1 SER 174 HB2 -0.06 0.05 -0.04 -0.04 3.95 3.87 1lkiA1 SER 174 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.83 1lkiA1 VAL 175 H -0.05 0.29 -0.20 -0.55 8.24 7.73 1lkiA1 VAL 175 HA 0.01 0.06 0.65 -0.75 4.13 4.10 1lkiA1 VAL 175 HB -0.00 0.16 0.18 -0.04 2.12 2.42 1lkiA1 VAL 175 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 1lkiA1 VAL 175 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1lkiA1 VAL 176 H -0.07 0.50 -0.11 -0.55 8.24 8.01 1lkiA1 VAL 176 HA -0.13 -0.01 0.21 -0.75 4.13 3.44 1lkiA1 VAL 176 HB -0.14 0.10 0.17 -0.04 2.12 2.21 1lkiA1 VAL 176 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.59 1lkiA1 VAL 176 HG23 -0.60 0.04 -0.04 -0.04 0.95 0.30 1lkiA1 VAL 177 H -0.01 0.55 -0.11 -0.55 8.24 8.12 1lkiA1 VAL 177 HA 0.09 -0.05 0.20 -0.75 4.13 3.62 1lkiA1 VAL 177 HB 0.01 0.12 0.08 -0.04 2.12 2.29 1lkiA1 VAL 177 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1lkiA1 VAL 177 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.91 1lkiA1 GLN 178 H 0.05 0.32 -0.51 -0.55 8.47 7.78 1lkiA1 GLN 178 HA 0.05 0.05 0.33 -0.75 4.36 4.04 1lkiA1 GLN 178 HB2 0.04 0.20 0.08 -0.04 2.15 2.43 1lkiA1 GLN 178 HB3 0.03 -0.08 0.11 -0.04 2.02 2.03 1lkiA1 GLN 178 HG2 0.02 -0.07 0.03 -0.04 2.40 2.34 1lkiA1 GLN 178 HG3 0.02 0.05 0.05 -0.04 2.39 2.47 1lkiA1 GLN 178 HE21 -0.01 -0.09 -0.03 -0.04 6.97 6.80 1lkiA1 GLN 178 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1lkiA1 ALA 179 H 0.14 0.56 -0.29 -0.55 8.40 8.26 1lkiA1 ALA 179 HA -0.03 0.16 0.88 -0.75 4.34 4.60 1lkiA1 ALA 179 HB3 0.07 0.01 0.13 -0.04 1.41 1.57 1lkiA1 PHE 180 H 0.18 0.39 -0.24 -0.55 8.34 8.12 1lkiA1 PHE 180 HA 0.06 0.21 0.72 -0.75 4.62 4.86 1lkiA1 PHE 180 HB2 0.04 0.11 0.04 -0.04 3.15 3.30 1lkiA1 PHE 180 HB3 0.05 -0.07 0.03 -0.04 3.06 3.02 1lkiA1 PHE 180 HD2 0.07 0.07 -0.08 -0.04 7.28 7.30 1lkiA1 PHE 180 HE2 0.14 -0.03 -0.10 -0.04 7.38 7.34 1lkiA1 PHE 180 HZ 0.21 0.04 -0.24 -0.04 7.32 7.30