============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 7.338 23.227 22.991 -99.200 -91.000 TYR 20 0.840 20.040 21.932 36.323 -99.200 -91.000 TRP 28 1.040 19.286 19.834 28.902 -99.200 -91.000 TRP6 28 1.020 18.425 18.222 30.375 -99.200 -91.000 TRP 34 1.040 17.222 10.906 18.541 -99.200 -91.000 TRP6 34 1.020 16.562 9.749 16.599 -99.200 -91.000 TYR 38 0.840 12.118 18.325 18.697 -99.200 -91.000 TYR 45 0.840 1.348 -0.431 30.727 -99.200 -91.000 TYR 54 0.840 2.843 9.314 32.805 -99.200 -91.000 PHE 57 1.000 12.752 17.411 28.627 -99.200 -91.000 TYR 63 0.840 13.125 4.440 38.812 -99.200 -91.000 TRP 64 1.040 12.718 9.749 37.438 -99.200 -91.000 TRP6 64 1.020 14.423 10.633 38.788 -99.200 -91.000 HIS 78 0.900 9.311 16.112 46.126 -99.200 -91.000 TRP 109 1.040 15.486 10.485 29.954 -99.200 -91.000 TRP6 109 1.020 16.298 12.357 31.144 -99.200 -91.000 TRP 112 1.040 22.270 12.374 25.967 -99.200 -91.000 TRP6 112 1.020 24.384 11.652 26.752 -99.200 -91.000 TYR 124 0.840 19.515 16.563 17.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lhiA1 LYS 1 HA -0.07 -0.04 0.19 -0.75 4.32 3.65 1lhiA1 LYS 1 HB2 -0.17 -0.01 0.03 -0.04 1.87 1.68 1lhiA1 LYS 1 HB3 -0.12 -0.04 0.06 -0.04 1.79 1.65 1lhiA1 LYS 1 HG2 -0.26 0.03 -0.02 -0.04 1.46 1.16 1lhiA1 LYS 1 HG3 -0.52 0.00 -0.44 -0.04 1.46 0.46 1lhiA1 LYS 1 HD2 -0.30 -0.02 -0.03 -0.04 1.69 1.29 1lhiA1 LYS 1 HD3 -0.46 0.09 -0.01 -0.04 1.68 1.26 1lhiA1 LYS 1 HE2 -1.94 -0.04 -0.11 -0.04 2.99 0.85 1lhiA1 LYS 1 HE3 -0.55 0.04 -0.09 -0.04 2.99 2.35 1lhiA1 VAL 2 H -0.08 0.13 0.05 -0.55 8.24 7.80 1lhiA1 VAL 2 HA 0.07 0.26 0.83 -0.75 4.13 4.54 1lhiA1 VAL 2 HB -0.01 -0.09 0.17 -0.04 2.12 2.15 1lhiA1 VAL 2 HG13 0.06 0.04 -0.07 -0.04 0.97 0.96 1lhiA1 VAL 2 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1lhiA1 PHE 3 H 0.31 0.63 0.22 -0.55 8.34 8.95 1lhiA1 PHE 3 HA -0.04 -0.00 0.57 -0.75 4.62 4.40 1lhiA1 PHE 3 HB2 -0.07 0.07 0.10 -0.04 3.15 3.21 1lhiA1 PHE 3 HB3 -0.16 0.06 -0.05 -0.04 3.06 2.87 1lhiA1 PHE 3 HD2 -0.07 0.06 -0.04 -0.04 7.28 7.18 1lhiA1 PHE 3 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.27 1lhiA1 PHE 3 HZ -0.06 -0.05 0.03 -0.04 7.32 7.20 1lhiA1 GLU 4 H 0.07 0.04 0.21 -0.55 8.60 8.38 1lhiA1 GLU 4 HA 0.05 0.23 0.61 -0.75 4.29 4.42 1lhiA1 GLU 4 HB2 0.01 -0.24 0.02 -0.04 2.09 1.84 1lhiA1 GLU 4 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1lhiA1 GLU 4 HG2 -0.01 0.04 0.11 -0.04 2.34 2.44 1lhiA1 GLU 4 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.36 1lhiA1 ARG 5 H -0.01 0.21 0.13 -0.55 8.46 8.25 1lhiA1 ARG 5 HA -0.51 0.11 0.36 -0.75 4.34 3.55 1lhiA1 ARG 5 HB2 0.06 0.06 0.14 -0.04 1.90 2.12 1lhiA1 ARG 5 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.83 1lhiA1 ARG 5 HG2 -0.01 0.04 -0.15 -0.04 1.67 1.51 1lhiA1 ARG 5 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 1lhiA1 ARG 5 HD2 0.09 0.12 0.05 -0.04 3.22 3.43 1lhiA1 ARG 5 HD3 0.12 -0.04 0.01 -0.04 3.22 3.26 1lhiA1 CYS 6 H -0.03 0.15 -0.02 -0.55 8.50 8.06 1lhiA1 CYS 6 HA -0.04 0.08 0.50 -0.75 4.58 4.38 1lhiA1 CYS 6 HB2 -0.01 -0.00 0.06 -0.04 2.97 2.98 1lhiA1 CYS 6 HB3 -0.01 0.10 0.10 -0.04 2.97 3.12 1lhiA1 GLU 7 H -0.01 0.06 -0.34 -0.55 8.60 7.76 1lhiA1 GLU 7 HA 0.03 0.09 0.46 -0.75 4.29 4.12 1lhiA1 GLU 7 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 1lhiA1 GLU 7 HB3 0.11 0.06 0.16 -0.04 1.99 2.28 1lhiA1 GLU 7 HG2 0.28 0.01 -0.15 -0.04 2.34 2.43 1lhiA1 GLU 7 HG3 0.06 0.02 0.04 -0.04 2.34 2.42 1lhiA1 LEU 8 H -0.05 0.57 -0.12 -0.55 8.37 8.22 1lhiA1 LEU 8 HA -0.40 0.01 0.44 -0.75 4.35 3.65 1lhiA1 LEU 8 HB2 -0.49 0.01 0.05 -0.04 1.64 1.17 1lhiA1 LEU 8 HB3 -0.43 0.17 0.09 -0.04 1.64 1.43 1lhiA1 LEU 8 HG -0.34 -0.06 -0.25 -0.04 1.64 0.95 1lhiA1 LEU 8 HD13 -0.98 -0.01 -0.01 -0.04 0.93 -0.12 1lhiA1 LEU 8 HD23 -0.38 0.01 -0.07 -0.04 0.89 0.42 1lhiA1 ALA 9 H -0.12 0.51 -0.10 -0.55 8.40 8.14 1lhiA1 ALA 9 HA -0.05 -0.03 0.39 -0.75 4.34 3.89 1lhiA1 ALA 9 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1lhiA1 ARG 10 H -0.03 0.60 -0.20 -0.55 8.46 8.28 1lhiA1 ARG 10 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 1lhiA1 ARG 10 HB2 -0.00 0.08 0.16 -0.04 1.90 2.10 1lhiA1 ARG 10 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.78 1lhiA1 ARG 10 HG2 -0.00 -0.05 -0.05 -0.04 1.67 1.53 1lhiA1 ARG 10 HG3 -0.01 0.15 0.10 -0.04 1.67 1.87 1lhiA1 ARG 10 HD2 0.00 -0.06 0.02 -0.04 3.22 3.14 1lhiA1 ARG 10 HD3 0.00 0.12 0.04 -0.04 3.22 3.34 1lhiA1 THR 11 H -0.05 0.49 -0.20 -0.55 8.28 7.97 1lhiA1 THR 11 HA -0.02 0.02 0.38 -0.75 4.39 4.02 1lhiA1 THR 11 HB -0.19 0.08 0.15 -0.04 4.32 4.32 1lhiA1 THR 11 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 1lhiA1 LEU 12 H -0.13 0.75 -0.04 -0.55 8.37 8.40 1lhiA1 LEU 12 HA -0.14 0.03 0.49 -0.75 4.35 3.96 1lhiA1 LEU 12 HB2 -0.08 0.11 0.10 -0.04 1.64 1.73 1lhiA1 LEU 12 HB3 -0.14 -0.09 -0.02 -0.04 1.64 1.34 1lhiA1 LEU 12 HG -0.21 0.14 0.00 -0.04 1.64 1.53 1lhiA1 LEU 12 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 1lhiA1 LEU 12 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 1lhiA1 LYS 13 H -0.04 0.65 -0.15 -0.55 8.42 8.32 1lhiA1 LYS 13 HA -0.01 -0.14 0.42 -0.75 4.32 3.83 1lhiA1 LYS 13 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 1lhiA1 LYS 13 HB3 -0.01 0.17 0.10 -0.04 1.79 2.01 1lhiA1 LYS 13 HG2 0.00 0.06 -0.09 -0.04 1.46 1.40 1lhiA1 LYS 13 HG3 0.02 -0.09 0.08 -0.04 1.46 1.42 1lhiA1 LYS 13 HD2 0.02 -0.12 0.02 -0.04 1.69 1.57 1lhiA1 LYS 13 HD3 0.01 0.09 0.02 -0.04 1.68 1.76 1lhiA1 LYS 13 HE2 0.02 -0.10 0.02 -0.04 2.99 2.88 1lhiA1 LYS 13 HE3 0.01 0.08 0.00 -0.04 2.99 3.05 1lhiA1 ARG 14 H -0.03 0.54 -0.13 -0.55 8.46 8.29 1lhiA1 ARG 14 HA -0.02 0.03 0.52 -0.75 4.34 4.12 1lhiA1 ARG 14 HB2 -0.02 0.16 0.20 -0.04 1.90 2.20 1lhiA1 ARG 14 HB3 -0.02 0.03 0.03 -0.04 1.80 1.80 1lhiA1 ARG 14 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1lhiA1 ARG 14 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.68 1lhiA1 ARG 14 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1lhiA1 ARG 14 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 1lhiA1 LEU 15 H -0.07 0.32 -0.38 -0.55 8.37 7.70 1lhiA1 LEU 15 HA -0.06 0.08 0.54 -0.75 4.35 4.15 1lhiA1 LEU 15 HB2 -0.13 0.02 0.11 -0.04 1.64 1.60 1lhiA1 LEU 15 HB3 -0.13 -0.06 0.11 -0.04 1.64 1.52 1lhiA1 LEU 15 HG -0.06 0.17 -0.01 -0.04 1.64 1.70 1lhiA1 LEU 15 HD13 -0.07 -0.05 -0.14 -0.04 0.93 0.62 1lhiA1 LEU 15 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1lhiA1 GLY 16 H -0.05 0.43 -0.60 -0.55 8.43 7.66 1lhiA1 GLY 16 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 1lhiA1 GLY 16 HA3 -0.02 0.08 0.42 -0.51 4.01 3.98 1lhiA1 MET 17 H -0.11 0.41 -0.02 -0.55 8.47 8.21 1lhiA1 MET 17 HA -0.16 0.18 0.46 -0.75 4.52 4.24 1lhiA1 MET 17 HB2 -0.27 -0.04 -0.09 -0.04 2.15 1.71 1lhiA1 MET 17 HB3 -0.98 -0.05 -0.01 -0.04 2.03 0.95 1lhiA1 MET 17 HG2 -0.36 0.08 -0.25 -0.04 2.63 2.06 1lhiA1 MET 17 HG3 -0.49 -0.07 -0.04 -0.04 2.56 1.92 1lhiA1 MET 17 HE3 -2.02 -0.03 -0.06 -0.04 2.10 -0.05 1lhiA1 ASP 18 H 0.04 0.12 -0.18 -0.55 8.40 7.84 1lhiA1 ASP 18 HA 0.20 -0.06 0.45 -0.75 4.63 4.46 1lhiA1 ASP 18 HB2 0.06 -0.02 0.11 -0.04 2.71 2.82 1lhiA1 ASP 18 HB3 0.06 0.11 0.14 -0.04 2.70 2.96 1lhiA1 GLY 19 H 0.22 0.52 0.30 -0.55 8.43 8.93 1lhiA1 GLY 19 HA2 0.08 -0.09 -0.09 -0.51 4.01 3.40 1lhiA1 GLY 19 HA3 0.07 0.11 0.43 -0.51 4.01 4.12 1lhiA1 TYR 20 H 0.36 0.44 -0.37 -0.55 8.29 8.17 1lhiA1 TYR 20 HA 0.07 0.02 0.41 -0.75 4.56 4.31 1lhiA1 TYR 20 HB2 0.06 0.17 0.07 -0.04 3.06 3.32 1lhiA1 TYR 20 HB3 0.32 -0.02 0.09 -0.04 2.98 3.33 1lhiA1 TYR 20 HD2 0.12 0.03 -0.10 -0.04 7.15 7.16 1lhiA1 TYR 20 HE2 0.02 0.09 -0.03 -0.04 6.85 6.89 1lhiA1 ARG 21 H -0.51 0.16 0.21 -0.55 8.46 7.76 1lhiA1 ARG 21 HA -0.24 0.02 0.35 -0.75 4.34 3.72 1lhiA1 ARG 21 HB2 -0.03 0.07 -0.09 -0.04 1.90 1.82 1lhiA1 ARG 21 HB3 -0.10 0.05 0.21 -0.04 1.80 1.92 1lhiA1 ARG 21 HG2 -0.88 -0.09 -0.03 -0.04 1.67 0.63 1lhiA1 ARG 21 HG3 -0.07 0.07 -0.17 -0.04 1.67 1.46 1lhiA1 ARG 21 HD2 -0.18 -0.05 0.06 -0.04 3.22 3.01 1lhiA1 ARG 21 HD3 -0.16 -0.02 0.02 -0.04 3.22 3.02 1lhiA1 GLY 22 H -0.06 0.40 -0.26 -0.55 8.43 7.96 1lhiA1 GLY 22 HA2 -0.03 -0.01 0.20 -0.51 4.01 3.66 1lhiA1 GLY 22 HA3 -0.05 0.07 0.36 -0.51 4.01 3.89 1lhiA1 ILE 23 H 0.03 0.45 -0.76 -0.55 8.25 7.42 1lhiA1 ILE 23 HA -0.15 0.12 0.92 -0.75 4.18 4.31 1lhiA1 ILE 23 HB -0.15 0.12 0.09 -0.04 1.89 1.90 1lhiA1 ILE 23 HG12 -0.49 -0.11 -0.05 -0.04 1.49 0.81 1lhiA1 ILE 23 HG13 -0.19 0.14 -0.30 -0.04 1.21 0.83 1lhiA1 ILE 23 HG23 -1.16 -0.01 -0.13 -0.04 0.93 -0.41 1lhiA1 ILE 23 HD13 -0.29 0.01 -0.00 -0.04 0.88 0.56 1lhiA1 SER 24 H -0.03 0.21 0.14 -0.55 8.46 8.23 1lhiA1 SER 24 HA 0.10 0.05 0.44 -0.75 4.49 4.33 1lhiA1 SER 24 HB2 0.08 -0.06 0.10 -0.04 3.95 4.02 1lhiA1 SER 24 HB3 0.05 0.16 0.09 -0.04 3.93 4.19 1lhiA1 LEU 25 H 0.14 0.18 0.17 -0.55 8.37 8.31 1lhiA1 LEU 25 HA 0.37 0.15 0.29 -0.75 4.35 4.40 1lhiA1 LEU 25 HB2 0.13 0.02 0.10 -0.04 1.64 1.84 1lhiA1 LEU 25 HB3 0.11 -0.01 0.12 -0.04 1.64 1.81 1lhiA1 LEU 25 HG 0.10 -0.01 -0.16 -0.04 1.64 1.53 1lhiA1 LEU 25 HD13 0.07 0.02 -0.08 -0.04 0.93 0.89 1lhiA1 LEU 25 HD23 0.04 0.03 -0.02 -0.04 0.89 0.91 1lhiA1 ALA 26 H 0.12 0.10 -0.15 -0.55 8.40 7.92 1lhiA1 ALA 26 HA 0.16 0.08 0.34 -0.75 4.34 4.17 1lhiA1 ALA 26 HB3 0.16 0.08 -0.02 -0.04 1.41 1.58 1lhiA1 ASN 27 H 0.07 0.22 -0.44 -0.55 8.53 7.84 1lhiA1 ASN 27 HA 0.18 0.09 0.47 -0.75 4.76 4.75 1lhiA1 ASN 27 HB2 -0.16 0.12 0.07 -0.04 2.88 2.86 1lhiA1 ASN 27 HB3 -0.15 0.05 -0.07 -0.04 2.79 2.58 1lhiA1 ASN 27 HD21 0.15 0.05 0.02 -0.04 7.03 7.21 1lhiA1 ASN 27 HD22 0.05 -0.14 0.06 -0.04 7.74 7.67 1lhiA1 TRP 28 H 0.07 0.38 -0.13 -0.55 7.97 7.74 1lhiA1 TRP 28 HA -0.11 0.05 0.43 -0.75 4.62 4.24 1lhiA1 TRP 28 HB2 -0.01 0.12 0.10 -0.04 3.23 3.39 1lhiA1 TRP 28 HB3 -0.01 -0.04 -0.05 -0.04 3.23 3.09 1lhiA1 TRP 28 HD1 -0.02 -0.12 -0.29 -0.04 7.22 6.74 1lhiA1 TRP 28 HE1 0.01 0.20 0.11 -0.04 10.20 10.47 1lhiA1 TRP 28 HE3 -0.55 -0.06 -0.01 -0.04 7.59 6.93 1lhiA1 TRP 28 HZ2 0.03 0.09 -0.06 -0.04 7.44 7.45 1lhiA1 TRP 28 HZ3 -0.69 -0.00 -0.06 -0.04 7.13 6.34 1lhiA1 TRP 28 HH2 -0.09 0.10 -0.16 -0.04 7.19 7.01 1lhiA1 MET 29 H 0.19 0.47 -0.23 -0.55 8.47 8.36 1lhiA1 MET 29 HA 0.13 0.03 0.36 -0.75 4.52 4.29 1lhiA1 MET 29 HB2 0.13 0.04 0.05 -0.04 2.15 2.34 1lhiA1 MET 29 HB3 0.15 0.03 -0.05 -0.04 2.03 2.12 1lhiA1 MET 29 HG2 0.12 0.11 -0.07 -0.04 2.63 2.75 1lhiA1 MET 29 HG3 0.09 -0.04 -0.18 -0.04 2.56 2.40 1lhiA1 MET 29 HE3 -0.15 0.07 0.02 -0.04 2.10 2.00 1lhiA1 CYS 30 H -0.11 0.52 -0.14 -0.55 8.50 8.21 1lhiA1 CYS 30 HA -0.91 0.00 0.44 -0.75 4.58 3.35 1lhiA1 CYS 30 HB2 -0.47 0.00 0.16 -0.04 2.97 2.62 1lhiA1 CYS 30 HB3 -0.03 0.07 0.15 -0.04 2.97 3.11 1lhiA1 LEU 31 H 0.09 0.53 -0.26 -0.55 8.37 8.18 1lhiA1 LEU 31 HA 0.13 -0.01 0.38 -0.75 4.35 4.09 1lhiA1 LEU 31 HB2 0.00 0.00 0.07 -0.04 1.64 1.67 1lhiA1 LEU 31 HB3 0.01 0.10 0.13 -0.04 1.64 1.84 1lhiA1 LEU 31 HG -0.32 0.02 -0.28 -0.04 1.64 1.02 1lhiA1 LEU 31 HD13 -0.47 -0.00 -0.02 -0.04 0.93 0.39 1lhiA1 LEU 31 HD23 -1.36 0.00 -0.03 -0.04 0.89 -0.54 1lhiA1 ALA 32 H 0.15 0.61 -0.10 -0.55 8.40 8.52 1lhiA1 ALA 32 HA 0.01 0.20 0.45 -0.75 4.34 4.24 1lhiA1 ALA 32 HB3 0.10 -0.01 0.06 -0.04 1.41 1.52 1lhiA1 LYS 33 H -0.04 0.64 -0.20 -0.55 8.42 8.26 1lhiA1 LYS 33 HA -0.92 -0.10 0.35 -0.75 4.32 2.90 1lhiA1 LYS 33 HB2 -0.21 0.09 0.11 -0.04 1.87 1.82 1lhiA1 LYS 33 HB3 -0.62 0.12 0.10 -0.04 1.79 1.34 1lhiA1 LYS 33 HG2 -0.87 -0.05 0.01 -0.04 1.46 0.51 1lhiA1 LYS 33 HG3 -0.20 -0.04 -0.03 -0.04 1.46 1.15 1lhiA1 LYS 33 HD2 -1.47 0.02 -0.12 -0.04 1.69 0.09 1lhiA1 LYS 33 HD3 -1.28 0.04 -0.51 -0.04 1.68 -0.11 1lhiA1 LYS 33 HE2 -0.56 -0.02 -0.03 -0.04 2.99 2.34 1lhiA1 LYS 33 HE3 -0.42 -0.03 -0.04 -0.04 2.99 2.46 1lhiA1 TRP 34 H -0.03 0.52 -0.12 -0.55 7.97 7.79 1lhiA1 TRP 34 HA -0.06 0.08 0.56 -0.75 4.62 4.45 1lhiA1 TRP 34 HB2 -0.05 0.05 0.02 -0.04 3.23 3.21 1lhiA1 TRP 34 HB3 -0.02 -0.05 0.01 -0.04 3.23 3.12 1lhiA1 TRP 34 HD1 -0.13 0.14 -0.04 -0.04 7.22 7.14 1lhiA1 TRP 34 HE1 0.12 -0.01 -0.01 -0.04 10.20 10.26 1lhiA1 TRP 34 HE3 -0.02 0.01 0.03 -0.04 7.59 7.57 1lhiA1 TRP 34 HZ2 0.07 -0.02 -0.00 -0.04 7.44 7.44 1lhiA1 TRP 34 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 1lhiA1 TRP 34 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 1lhiA1 GLU 35 H 0.05 0.45 -0.19 -0.55 8.60 8.36 1lhiA1 GLU 35 HA 0.13 0.04 0.54 -0.75 4.29 4.25 1lhiA1 GLU 35 HB2 0.02 0.11 0.08 -0.04 2.09 2.27 1lhiA1 GLU 35 HB3 0.09 -0.05 -0.30 -0.04 1.99 1.69 1lhiA1 GLU 35 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 1lhiA1 GLU 35 HG3 -0.10 0.06 -0.18 -0.04 2.34 2.07 1lhiA1 SER 36 H -0.06 0.46 0.06 -0.55 8.46 8.37 1lhiA1 SER 36 HA -0.01 0.19 0.80 -0.75 4.49 4.72 1lhiA1 SER 36 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 1lhiA1 SER 36 HB3 0.00 0.11 -0.19 -0.04 3.93 3.82 1lhiA1 GLY 37 H -0.24 0.43 0.15 -0.55 8.43 8.23 1lhiA1 GLY 37 HA2 -0.48 0.08 0.37 -0.51 4.01 3.47 1lhiA1 GLY 37 HA3 -0.19 0.05 0.47 -0.51 4.01 3.84 1lhiA1 TYR 38 H -0.19 0.24 -0.19 -0.55 8.29 7.61 1lhiA1 TYR 38 HA -0.09 -0.03 0.16 -0.75 4.56 3.85 1lhiA1 TYR 38 HB2 0.03 0.30 0.22 -0.04 3.06 3.57 1lhiA1 TYR 38 HB3 0.07 -0.15 0.14 -0.04 2.98 2.99 1lhiA1 TYR 38 HD2 -0.06 0.07 -0.14 -0.04 7.15 6.98 1lhiA1 TYR 38 HE2 -0.04 0.03 -0.01 -0.04 6.85 6.78 1lhiA1 ASN 39 H 0.01 0.19 -0.47 -0.55 8.53 7.72 1lhiA1 ASN 39 HA 0.07 0.27 0.81 -0.75 4.76 5.16 1lhiA1 ASN 39 HB2 0.01 0.11 -0.04 -0.04 2.88 2.92 1lhiA1 ASN 39 HB3 0.01 0.10 0.14 -0.04 2.79 3.00 1lhiA1 ASN 39 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 1lhiA1 ASN 39 HD22 0.01 0.09 -0.03 -0.04 7.74 7.77 1lhiA1 THR 40 H 0.08 0.84 0.31 -0.55 8.28 8.96 1lhiA1 THR 40 HA 0.03 -0.13 0.36 -0.75 4.39 3.89 1lhiA1 THR 40 HB 0.06 0.10 0.01 -0.04 4.32 4.44 1lhiA1 THR 40 HG23 0.20 -0.00 0.03 -0.04 1.22 1.40 1lhiA1 ARG 41 H 0.03 0.09 -0.26 -0.55 8.46 7.76 1lhiA1 ARG 41 HA 0.06 0.24 0.80 -0.75 4.34 4.68 1lhiA1 ARG 41 HB2 0.04 -0.04 0.12 -0.04 1.90 1.98 1lhiA1 ARG 41 HB3 0.03 0.06 0.01 -0.04 1.80 1.86 1lhiA1 ARG 41 HG2 0.02 -0.00 -0.07 -0.04 1.67 1.58 1lhiA1 ARG 41 HG3 0.02 0.00 -0.30 -0.04 1.67 1.35 1lhiA1 ARG 41 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1lhiA1 ARG 41 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 1lhiA1 ALA 42 H 0.04 0.25 -0.41 -0.55 8.40 7.73 1lhiA1 ALA 42 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 1lhiA1 ALA 42 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 1lhiA1 THR 43 H 0.01 0.25 0.27 -0.55 8.28 8.27 1lhiA1 THR 43 HA -0.08 0.37 0.95 -0.75 4.39 4.87 1lhiA1 THR 43 HB -0.21 -0.08 0.04 -0.04 4.32 4.02 1lhiA1 THR 43 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 1lhiA1 ASN 44 H -0.11 0.43 0.22 -0.55 8.53 8.53 1lhiA1 ASN 44 HA 0.03 0.14 0.82 -0.75 4.76 4.99 1lhiA1 ASN 44 HB2 0.03 0.13 -0.11 -0.04 2.88 2.89 1lhiA1 ASN 44 HB3 0.03 -0.06 0.08 -0.04 2.79 2.79 1lhiA1 ASN 44 HD21 0.02 -0.01 -0.16 -0.04 7.03 6.83 1lhiA1 ASN 44 HD22 0.03 -0.10 -0.14 -0.04 7.74 7.49 1lhiA1 TYR 45 H 0.13 0.19 0.12 -0.55 8.29 8.17 1lhiA1 TYR 45 HA -0.04 0.13 0.76 -0.75 4.56 4.66 1lhiA1 TYR 45 HB2 -0.03 0.01 0.01 -0.04 3.06 3.01 1lhiA1 TYR 45 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.02 1lhiA1 TYR 45 HD2 -0.00 -0.04 -0.16 -0.04 7.15 6.91 1lhiA1 TYR 45 HE2 0.01 0.08 -0.13 -0.04 6.85 6.77 1lhiA1 ASN 46 H -0.41 0.84 0.29 -0.55 8.53 8.69 1lhiA1 ASN 46 HA -0.18 0.10 0.73 -0.75 4.76 4.65 1lhiA1 ASN 46 HB2 -0.18 -0.02 0.20 -0.04 2.88 2.84 1lhiA1 ASN 46 HB3 -0.12 -0.07 0.09 -0.04 2.79 2.65 1lhiA1 ASN 46 HD21 0.02 0.02 -0.17 -0.04 7.03 6.86 1lhiA1 ASN 46 HD22 -0.03 -0.07 -0.44 -0.04 7.74 7.15 1lhiA1 ALA 47 H -0.23 0.28 0.06 -0.55 8.40 7.97 1lhiA1 ALA 47 HA -0.46 0.11 0.40 -0.75 4.34 3.64 1lhiA1 ALA 47 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1lhiA1 GLY 48 H -0.11 0.04 -0.21 -0.55 8.43 7.60 1lhiA1 GLY 48 HA2 -0.03 0.10 0.37 -0.51 4.01 3.94 1lhiA1 GLY 48 HA3 -0.05 0.02 0.25 -0.51 4.01 3.72 1lhiA1 ASP 49 H -0.13 0.10 -0.20 -0.55 8.40 7.62 1lhiA1 ASP 49 HA -0.04 0.29 0.93 -0.75 4.63 5.05 1lhiA1 ASP 49 HB2 -0.04 0.07 0.15 -0.04 2.71 2.86 1lhiA1 ASP 49 HB3 -0.03 -0.01 -0.14 -0.04 2.70 2.48 1lhiA1 ARG 50 H -0.17 0.24 -0.01 -0.55 8.46 7.96 1lhiA1 ARG 50 HA -0.09 0.01 0.30 -0.75 4.34 3.81 1lhiA1 ARG 50 HB2 0.02 0.27 -0.02 -0.04 1.90 2.13 1lhiA1 ARG 50 HB3 0.11 0.01 0.24 -0.04 1.80 2.11 1lhiA1 ARG 50 HG2 0.16 -0.04 0.04 -0.04 1.67 1.78 1lhiA1 ARG 50 HG3 0.02 0.02 -0.19 -0.04 1.67 1.49 1lhiA1 ARG 50 HD2 0.03 0.03 -0.09 -0.04 3.22 3.15 1lhiA1 ARG 50 HD3 0.06 0.01 0.00 -0.04 3.22 3.26 1lhiA1 SER 51 H -0.12 -0.01 -0.17 -0.55 8.46 7.62 1lhiA1 SER 51 HA 0.05 0.16 0.70 -0.75 4.49 4.66 1lhiA1 SER 51 HB2 0.02 -0.23 0.09 -0.04 3.95 3.79 1lhiA1 SER 51 HB3 -0.05 0.17 -0.03 -0.04 3.93 3.98 1lhiA1 THR 52 H 0.12 0.12 0.24 -0.55 8.28 8.21 1lhiA1 THR 52 HA -0.01 0.29 0.98 -0.75 4.39 4.89 1lhiA1 THR 52 HB -0.13 -0.07 -0.06 -0.04 4.32 4.02 1lhiA1 THR 52 HG23 -0.54 0.03 -0.27 -0.04 1.22 0.41 1lhiA1 ASP 53 H -0.08 0.64 0.27 -0.55 8.40 8.68 1lhiA1 ASP 53 HA 0.16 0.13 0.30 -0.75 4.63 4.47 1lhiA1 ASP 53 HB2 0.04 -0.02 0.11 -0.04 2.71 2.79 1lhiA1 ASP 53 HB3 0.14 0.07 -0.17 -0.04 2.70 2.70 1lhiA1 TYR 54 H 0.33 0.62 0.11 -0.55 8.29 8.80 1lhiA1 TYR 54 HA 0.10 0.31 1.13 -0.75 4.56 5.34 1lhiA1 TYR 54 HB2 0.13 -0.03 0.09 -0.04 3.06 3.21 1lhiA1 TYR 54 HB3 0.09 0.10 -0.20 -0.04 2.98 2.94 1lhiA1 TYR 54 HD2 0.10 0.15 -0.11 -0.04 7.15 7.24 1lhiA1 TYR 54 HE2 0.07 -0.03 -0.10 -0.04 6.85 6.74 1lhiA1 GLY 55 H 0.14 0.69 0.20 -0.55 8.43 8.92 1lhiA1 GLY 55 HA2 0.09 0.38 0.44 -0.51 4.01 4.40 1lhiA1 GLY 55 HA3 0.12 0.06 0.66 -0.51 4.01 4.34 1lhiA1 ILE 56 H -0.05 0.18 0.17 -0.55 8.25 8.00 1lhiA1 ILE 56 HA -0.09 0.19 0.23 -0.75 4.18 3.75 1lhiA1 ILE 56 HB -0.15 0.07 -0.09 -0.04 1.89 1.68 1lhiA1 ILE 56 HG12 -0.43 -0.04 -0.13 -0.04 1.49 0.85 1lhiA1 ILE 56 HG13 -0.10 -0.08 -0.24 -0.04 1.21 0.76 1lhiA1 ILE 56 HG23 -0.90 -0.00 -0.08 -0.04 0.93 -0.09 1lhiA1 ILE 56 HD13 -0.23 0.01 -0.14 -0.04 0.88 0.49 1lhiA1 PHE 57 H -0.00 0.10 -0.23 -0.55 8.34 7.65 1lhiA1 PHE 57 HA -0.10 0.19 0.63 -0.75 4.62 4.58 1lhiA1 PHE 57 HB2 0.11 -0.00 -0.06 -0.04 3.15 3.15 1lhiA1 PHE 57 HB3 -0.08 0.02 0.03 -0.04 3.06 2.98 1lhiA1 PHE 57 HD2 -0.12 0.05 -0.13 -0.04 7.28 7.04 1lhiA1 PHE 57 HE2 -0.12 0.01 -0.15 -0.04 7.38 7.07 1lhiA1 PHE 57 HZ -0.30 -0.02 -0.10 -0.04 7.32 6.87 1lhiA1 GLN 58 H 0.15 0.42 -0.70 -0.55 8.47 7.80 1lhiA1 GLN 58 HA 0.20 0.04 -0.15 -0.75 4.36 3.69 1lhiA1 GLN 58 HB2 0.25 0.02 -0.25 -0.04 2.15 2.13 1lhiA1 GLN 58 HB3 0.21 -0.12 -0.01 -0.04 2.02 2.07 1lhiA1 GLN 58 HG2 0.10 0.10 -0.40 -0.04 2.40 2.15 1lhiA1 GLN 58 HG3 0.11 0.18 -0.17 -0.04 2.39 2.47 1lhiA1 GLN 58 HE21 0.04 0.01 -0.59 -0.04 6.97 6.39 1lhiA1 GLN 58 HE22 0.09 0.47 -0.32 -0.04 7.69 7.89 1lhiA1 ILE 59 H 0.33 0.41 -0.08 -0.55 8.25 8.36 1lhiA1 ILE 59 HA 0.31 0.09 0.58 -0.75 4.18 4.40 1lhiA1 ILE 59 HB 0.27 0.04 0.06 -0.04 1.89 2.23 1lhiA1 ILE 59 HG12 0.30 0.04 -0.12 -0.04 1.49 1.67 1lhiA1 ILE 59 HG13 0.50 -0.02 -0.35 -0.04 1.21 1.30 1lhiA1 ILE 59 HG23 0.16 -0.01 -0.18 -0.04 0.93 0.85 1lhiA1 ILE 59 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.94 1lhiA1 ASN 60 H 0.38 0.16 0.21 -0.55 8.53 8.74 1lhiA1 ASN 60 HA 0.28 0.28 0.71 -0.75 4.76 5.28 1lhiA1 ASN 60 HB2 0.28 0.15 0.11 -0.04 2.88 3.37 1lhiA1 ASN 60 HB3 0.48 -0.05 0.13 -0.04 2.79 3.30 1lhiA1 ASN 60 HD21 0.06 -0.02 -0.14 -0.04 7.03 6.90 1lhiA1 ASN 60 HD22 0.13 0.09 -0.17 -0.04 7.74 7.76 1lhiA1 SER 61 H 0.23 0.50 0.34 -0.55 8.46 8.98 1lhiA1 SER 61 HA 0.16 0.03 0.44 -0.75 4.49 4.37 1lhiA1 SER 61 HB2 0.13 -0.09 0.13 -0.04 3.95 4.08 1lhiA1 SER 61 HB3 0.42 0.08 0.13 -0.04 3.93 4.52 1lhiA1 ARG 62 H -0.08 0.03 -0.19 -0.55 8.46 7.67 1lhiA1 ARG 62 HA -0.26 0.12 0.47 -0.75 4.34 3.91 1lhiA1 ARG 62 HB2 -0.31 -0.01 0.07 -0.04 1.90 1.61 1lhiA1 ARG 62 HB3 -1.02 -0.06 0.05 -0.04 1.80 0.74 1lhiA1 ARG 62 HG2 -1.20 -0.02 -0.10 -0.04 1.67 0.31 1lhiA1 ARG 62 HG3 -0.41 0.13 0.01 -0.04 1.67 1.37 1lhiA1 ARG 62 HD2 -0.23 -0.06 -0.01 -0.04 3.22 2.88 1lhiA1 ARG 62 HD3 -0.18 0.05 0.00 -0.04 3.22 3.06 1lhiA1 TYR 63 H -0.31 0.04 -0.12 -0.55 8.29 7.35 1lhiA1 TYR 63 HA -0.36 0.20 1.29 -0.75 4.56 4.94 1lhiA1 TYR 63 HB2 -2.25 0.01 -0.09 -0.04 3.06 0.69 1lhiA1 TYR 63 HB3 -1.10 0.02 -0.00 -0.04 2.98 1.86 1lhiA1 TYR 63 HD2 -0.21 0.01 -0.02 -0.04 7.15 6.89 1lhiA1 TYR 63 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.76 1lhiA1 TRP 64 H 0.05 0.34 0.18 -0.55 7.97 8.00 1lhiA1 TRP 64 HA 0.02 -0.00 0.98 -0.75 4.62 4.86 1lhiA1 TRP 64 HB2 0.09 0.08 -0.05 -0.04 3.23 3.31 1lhiA1 TRP 64 HB3 0.04 0.00 -0.04 -0.04 3.23 3.19 1lhiA1 TRP 64 HD1 0.13 -0.01 0.15 -0.04 7.22 7.45 1lhiA1 TRP 64 HE1 -0.14 0.03 0.01 -0.04 10.20 10.06 1lhiA1 TRP 64 HE3 -0.03 -0.08 -0.09 -0.04 7.59 7.35 1lhiA1 TRP 64 HZ2 -0.30 0.02 -0.00 -0.04 7.44 7.12 1lhiA1 TRP 64 HZ3 -0.05 0.08 -0.18 -0.04 7.13 6.93 1lhiA1 TRP 64 HH2 -0.13 0.07 0.02 -0.04 7.19 7.11 1lhiA1 CYS 65 H 0.16 0.22 0.10 -0.55 8.50 8.44 1lhiA1 CYS 65 HA 0.07 0.15 0.64 -0.75 4.58 4.69 1lhiA1 CYS 65 HB2 -0.02 0.00 -0.31 -0.04 2.97 2.60 1lhiA1 CYS 65 HB3 0.10 0.05 -0.27 -0.04 2.97 2.81 1lhiA1 ASN 66 H -0.00 0.66 0.30 -0.55 8.53 8.94 1lhiA1 ASN 66 HA -0.00 0.22 0.92 -0.75 4.76 5.14 1lhiA1 ASN 66 HB2 0.01 0.07 -0.05 -0.04 2.88 2.87 1lhiA1 ASN 66 HB3 0.00 -0.01 0.10 -0.04 2.79 2.84 1lhiA1 ASN 66 HD21 0.00 0.05 -0.08 -0.04 7.03 6.96 1lhiA1 ASN 66 HD22 0.00 0.01 -0.09 -0.04 7.74 7.62 1lhiA1 ASP 67 H 0.01 0.18 0.20 -0.55 8.40 8.25 1lhiA1 ASP 67 HA -0.03 0.17 0.86 -0.75 4.63 4.88 1lhiA1 ASP 67 HB2 0.08 0.08 0.14 -0.04 2.71 2.98 1lhiA1 ASP 67 HB3 -0.07 0.00 -0.08 -0.04 2.70 2.51 1lhiA1 GLY 68 H 0.01 0.02 0.09 -0.55 8.43 8.00 1lhiA1 GLY 68 HA2 0.01 0.04 0.38 -0.51 4.01 3.92 1lhiA1 GLY 68 HA3 0.01 0.16 0.35 -0.51 4.01 4.03 1lhiA1 LYS 69 H 0.05 0.12 -0.66 -0.55 8.42 7.37 1lhiA1 LYS 69 HA 0.03 0.26 0.90 -0.75 4.32 4.75 1lhiA1 LYS 69 HB2 0.05 0.05 0.16 -0.04 1.87 2.09 1lhiA1 LYS 69 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1lhiA1 LYS 69 HG2 0.07 0.06 -0.00 -0.04 1.46 1.55 1lhiA1 LYS 69 HG3 0.10 0.01 -0.16 -0.04 1.46 1.38 1lhiA1 LYS 69 HD2 0.03 0.03 -0.02 -0.04 1.69 1.70 1lhiA1 LYS 69 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1lhiA1 LYS 69 HE2 0.14 -0.06 -0.05 -0.04 2.99 2.98 1lhiA1 LYS 69 HE3 0.11 0.02 -0.09 -0.04 2.99 3.00 1lhiA1 THR 70 H 0.03 -0.12 -0.23 -0.55 8.28 7.40 1lhiA1 THR 70 HA 0.05 0.44 0.77 -0.75 4.39 4.89 1lhiA1 THR 70 HB -0.01 0.04 -0.07 -0.04 4.32 4.23 1lhiA1 THR 70 HG23 -0.04 0.04 -0.27 -0.04 1.22 0.90 1lhiA1 GLY 71 H -0.01 -0.04 -0.09 -0.55 8.43 7.74 1lhiA1 GLY 71 HA2 -0.01 -0.08 0.36 -0.51 4.01 3.76 1lhiA1 GLY 71 HA3 -0.01 0.33 0.73 -0.51 4.01 4.55 1lhiA1 GLY 72 H -0.03 0.09 0.15 -0.55 8.43 8.10 1lhiA1 GLY 72 HA2 -0.04 0.01 0.33 -0.51 4.01 3.80 1lhiA1 GLY 72 HA3 -0.05 0.07 0.41 -0.51 4.01 3.94 1lhiA1 ALA 73 H -0.06 -0.16 -0.20 -0.55 8.40 7.43 1lhiA1 ALA 73 HA -0.17 0.38 0.89 -0.75 4.34 4.68 1lhiA1 ALA 73 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 1lhiA1 VAL 74 H -0.18 0.70 0.40 -0.55 8.24 8.61 1lhiA1 VAL 74 HA -0.05 0.11 0.75 -0.75 4.13 4.19 1lhiA1 VAL 74 HB -0.08 -0.10 0.10 -0.04 2.12 2.01 1lhiA1 VAL 74 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 1lhiA1 VAL 74 HG23 -0.15 0.05 0.13 -0.04 0.95 0.94 1lhiA1 ASN 75 H -0.02 0.18 -0.07 -0.55 8.53 8.06 1lhiA1 ASN 75 HA 0.00 0.06 0.08 -0.75 4.76 4.15 1lhiA1 ASN 75 HB2 0.01 0.04 -0.44 -0.04 2.88 2.46 1lhiA1 ASN 75 HB3 0.05 0.05 -0.01 -0.04 2.79 2.83 1lhiA1 ASN 75 HD21 0.07 -0.03 -0.13 -0.04 7.03 6.90 1lhiA1 ASN 75 HD22 0.06 0.06 -0.07 -0.04 7.74 7.75 1lhiA1 ALA 76 H -0.11 0.76 0.10 -0.55 8.40 8.61 1lhiA1 ALA 76 HA -0.13 0.04 0.41 -0.75 4.34 3.90 1lhiA1 ALA 76 HB3 -0.06 0.00 0.08 -0.04 1.41 1.40 1lhiA1 CYS 77 H 0.11 0.45 -0.04 -0.55 8.50 8.47 1lhiA1 CYS 77 HA -0.08 0.17 0.68 -0.75 4.58 4.60 1lhiA1 CYS 77 HB2 0.10 0.09 0.03 -0.04 2.97 3.14 1lhiA1 CYS 77 HB3 0.04 -0.03 0.07 -0.04 2.97 3.01 1lhiA1 HIS 78 H -0.18 0.42 -0.48 -0.55 8.41 7.63 1lhiA1 HIS 78 HA 0.03 0.01 0.29 -0.75 4.63 4.21 1lhiA1 HIS 78 HB2 0.03 0.09 0.15 -0.04 3.26 3.50 1lhiA1 HIS 78 HB3 0.02 -0.08 0.13 -0.04 3.20 3.22 1lhiA1 HIS 78 HD2 0.02 -0.01 0.05 -0.04 6.97 6.98 1lhiA1 HIS 78 HE1 0.04 -0.04 0.00 -0.04 7.75 7.70 1lhiA1 LEU 79 H 0.06 0.13 -0.04 -0.55 8.37 7.98 1lhiA1 LEU 79 HA 0.05 0.15 0.74 -0.75 4.35 4.54 1lhiA1 LEU 79 HB2 0.04 -0.08 -0.20 -0.04 1.64 1.36 1lhiA1 LEU 79 HB3 0.02 0.04 -0.07 -0.04 1.64 1.59 1lhiA1 LEU 79 HG 0.05 0.34 -0.48 -0.04 1.64 1.52 1lhiA1 LEU 79 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1lhiA1 LEU 79 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 1lhiA1 SER 80 H 0.01 0.17 0.16 -0.55 8.46 8.25 1lhiA1 SER 80 HA -0.02 0.23 0.63 -0.75 4.49 4.57 1lhiA1 SER 80 HB2 -0.01 0.11 0.12 -0.04 3.95 4.13 1lhiA1 SER 80 HB3 -0.01 -0.03 0.14 -0.04 3.93 3.99 1lhiA1 CYS 81 H -0.14 0.62 0.17 -0.55 8.50 8.61 1lhiA1 CYS 81 HA -0.24 0.09 0.26 -0.75 4.58 3.93 1lhiA1 CYS 81 HB2 -0.68 0.02 -0.06 -0.04 2.97 2.21 1lhiA1 CYS 81 HB3 -1.78 0.07 -0.07 -0.04 2.97 1.15 1lhiA1 SER 82 H -0.12 0.06 -0.33 -0.55 8.46 7.53 1lhiA1 SER 82 HA -0.03 0.13 0.30 -0.75 4.49 4.14 1lhiA1 SER 82 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 1lhiA1 SER 82 HB3 -0.02 -0.04 -0.03 -0.04 3.93 3.80 1lhiA1 ALA 83 H -0.03 0.40 -0.42 -0.55 8.40 7.80 1lhiA1 ALA 83 HA 0.01 0.05 0.35 -0.75 4.34 3.99 1lhiA1 ALA 83 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1lhiA1 LEU 84 H -0.01 0.43 -0.54 -0.55 8.37 7.71 1lhiA1 LEU 84 HA 0.06 0.00 0.53 -0.75 4.35 4.20 1lhiA1 LEU 84 HB2 0.08 0.17 -0.03 -0.04 1.64 1.82 1lhiA1 LEU 84 HB3 0.15 -0.00 0.02 -0.04 1.64 1.77 1lhiA1 LEU 84 HG 0.03 -0.03 -0.14 -0.04 1.64 1.46 1lhiA1 LEU 84 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.91 1lhiA1 LEU 84 HD23 0.09 -0.01 -0.22 -0.04 0.89 0.71 1lhiA1 LEU 85 H 0.04 0.37 -0.41 -0.55 8.37 7.83 1lhiA1 LEU 85 HA 0.08 0.46 0.91 -0.75 4.35 5.05 1lhiA1 LEU 85 HB2 0.07 0.01 0.06 -0.04 1.64 1.74 1lhiA1 LEU 85 HB3 0.08 -0.02 0.16 -0.04 1.64 1.82 1lhiA1 LEU 85 HG 0.18 -0.03 -0.27 -0.04 1.64 1.47 1lhiA1 LEU 85 HD13 0.21 -0.04 -0.07 -0.04 0.93 0.98 1lhiA1 LEU 85 HD23 0.19 0.06 -0.04 -0.04 0.89 1.06 1lhiA1 GLN 86 H 0.04 0.14 -0.16 -0.55 8.47 7.95 1lhiA1 GLN 86 HA 0.02 0.07 0.50 -0.75 4.36 4.20 1lhiA1 GLN 86 HB2 0.03 0.21 0.12 -0.04 2.15 2.47 1lhiA1 GLN 86 HB3 0.02 -0.24 0.18 -0.04 2.02 1.93 1lhiA1 GLN 86 HG2 0.02 -0.02 0.04 -0.04 2.40 2.39 1lhiA1 GLN 86 HG3 0.02 0.05 0.09 -0.04 2.39 2.50 1lhiA1 GLN 86 HE21 0.01 -0.11 0.09 -0.04 6.97 6.92 1lhiA1 GLN 86 HE22 0.02 0.46 0.28 -0.04 7.69 8.40 1lhiA1 ASP 87 H 0.01 0.07 0.16 -0.55 8.40 8.10 1lhiA1 ASP 87 HA 0.00 0.21 0.52 -0.75 4.63 4.61 1lhiA1 ASP 87 HB2 -0.02 -0.07 0.11 -0.04 2.71 2.69 1lhiA1 ASP 87 HB3 -0.06 -0.03 -0.01 -0.04 2.70 2.55 1lhiA1 ASN 88 H 0.02 0.01 -0.05 -0.55 8.53 7.97 1lhiA1 ASN 88 HA 0.05 0.11 0.55 -0.75 4.76 4.72 1lhiA1 ASN 88 HB2 0.01 0.06 0.10 -0.04 2.88 3.01 1lhiA1 ASN 88 HB3 0.02 0.00 0.15 -0.04 2.79 2.92 1lhiA1 ASN 88 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 1lhiA1 ASN 88 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 1lhiA1 ILE 89 H 0.08 0.20 0.12 -0.55 8.25 8.10 1lhiA1 ILE 89 HA 0.03 0.21 0.57 -0.75 4.18 4.23 1lhiA1 ILE 89 HB -0.07 -0.08 0.11 -0.04 1.89 1.81 1lhiA1 ILE 89 HG12 0.04 0.04 0.05 -0.04 1.49 1.58 1lhiA1 ILE 89 HG13 -0.05 -0.01 -0.14 -0.04 1.21 0.97 1lhiA1 ILE 89 HG23 0.05 0.08 -0.09 -0.04 0.93 0.93 1lhiA1 ILE 89 HD13 -0.35 0.01 -0.07 -0.04 0.88 0.43 1lhiA1 ALA 90 H 0.01 0.12 -0.30 -0.55 8.40 7.68 1lhiA1 ALA 90 HA -0.03 0.10 0.28 -0.75 4.34 3.94 1lhiA1 ALA 90 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1lhiA1 ASP 91 H 0.01 0.18 -0.16 -0.55 8.40 7.88 1lhiA1 ASP 91 HA 0.00 0.13 0.50 -0.75 4.63 4.51 1lhiA1 ASP 91 HB2 0.02 0.15 -0.01 -0.04 2.71 2.83 1lhiA1 ASP 91 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 1lhiA1 ALA 92 H 0.03 0.14 -0.23 -0.55 8.40 7.80 1lhiA1 ALA 92 HA 0.10 0.06 0.41 -0.75 4.34 4.15 1lhiA1 ALA 92 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 1lhiA1 VAL 93 H 0.02 0.65 -0.12 -0.55 8.24 8.24 1lhiA1 VAL 93 HA -0.13 0.01 0.45 -0.75 4.13 3.70 1lhiA1 VAL 93 HB -0.09 0.10 0.09 -0.04 2.12 2.18 1lhiA1 VAL 93 HG13 -0.28 0.01 -0.13 -0.04 0.97 0.53 1lhiA1 VAL 93 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.81 1lhiA1 ALA 94 H -0.07 0.53 -0.11 -0.55 8.40 8.20 1lhiA1 ALA 94 HA -0.15 0.03 0.39 -0.75 4.34 3.86 1lhiA1 ALA 94 HB3 -0.04 0.03 0.12 -0.04 1.41 1.47 1lhiA1 CYS 95 H -0.03 0.39 -0.38 -0.55 8.50 7.94 1lhiA1 CYS 95 HA -0.02 0.06 0.55 -0.75 4.58 4.42 1lhiA1 CYS 95 HB2 0.04 0.07 0.04 -0.04 2.97 3.07 1lhiA1 CYS 95 HB3 0.05 0.07 0.09 -0.04 2.97 3.13 1lhiA1 ALA 96 H -0.10 0.60 -0.04 -0.55 8.40 8.31 1lhiA1 ALA 96 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 1lhiA1 ALA 96 HB3 -0.52 0.01 0.07 -0.04 1.41 0.94 1lhiA1 LYS 97 H -0.29 0.63 -0.25 -0.55 8.42 7.96 1lhiA1 LYS 97 HA -0.16 -0.00 0.33 -0.75 4.32 3.74 1lhiA1 LYS 97 HB2 -0.30 0.15 0.09 -0.04 1.87 1.76 1lhiA1 LYS 97 HB3 -0.61 -0.04 -0.03 -0.04 1.79 1.07 1lhiA1 LYS 97 HG2 -1.34 -0.06 -0.04 -0.04 1.46 -0.02 1lhiA1 LYS 97 HG3 -0.61 0.13 -0.01 -0.04 1.46 0.92 1lhiA1 LYS 97 HD2 -0.36 -0.03 -0.08 -0.04 1.69 1.18 1lhiA1 LYS 97 HD3 -0.67 -0.03 -0.04 -0.04 1.68 0.91 1lhiA1 LYS 97 HE2 -0.57 -0.01 -0.16 -0.04 2.99 2.21 1lhiA1 LYS 97 HE3 -0.40 -0.08 -0.16 -0.04 2.99 2.31 1lhiA1 ARG 98 H -0.09 0.39 -0.26 -0.55 8.46 7.95 1lhiA1 ARG 98 HA 0.05 0.01 0.40 -0.75 4.34 4.05 1lhiA1 ARG 98 HB2 0.03 0.02 0.11 -0.04 1.90 2.02 1lhiA1 ARG 98 HB3 -0.01 0.11 0.18 -0.04 1.80 2.04 1lhiA1 ARG 98 HG2 0.20 -0.04 -0.24 -0.04 1.67 1.55 1lhiA1 ARG 98 HG3 0.29 -0.04 -0.41 -0.04 1.67 1.47 1lhiA1 ARG 98 HD2 0.11 -0.03 0.05 -0.04 3.22 3.31 1lhiA1 ARG 98 HD3 0.07 0.05 -0.00 -0.04 3.22 3.30 1lhiA1 VAL 99 H -0.32 0.58 -0.14 -0.55 8.24 7.81 1lhiA1 VAL 99 HA -1.13 -0.04 0.37 -0.75 4.13 2.58 1lhiA1 VAL 99 HB -0.42 0.17 0.10 -0.04 2.12 1.93 1lhiA1 VAL 99 HG13 -1.20 -0.02 -0.18 -0.04 0.97 -0.47 1lhiA1 VAL 99 HG23 -1.73 0.04 -0.01 -0.04 0.95 -0.79 1lhiA1 VAL 100 H 0.02 0.48 -0.22 -0.55 8.24 7.98 1lhiA1 VAL 100 HA -0.06 0.07 0.53 -0.75 4.13 3.92 1lhiA1 VAL 100 HB 0.02 -0.09 0.08 -0.04 2.12 2.09 1lhiA1 VAL 100 HG13 0.16 0.02 -0.24 -0.04 0.97 0.86 1lhiA1 VAL 100 HG23 0.42 0.03 -0.08 -0.04 0.95 1.28 1lhiA1 ARG 101 H 0.06 0.38 -0.51 -0.55 8.46 7.84 1lhiA1 ARG 101 HA 0.04 0.03 0.55 -0.75 4.34 4.20 1lhiA1 ARG 101 HB2 0.09 0.16 0.13 -0.04 1.90 2.24 1lhiA1 ARG 101 HB3 0.07 -0.10 0.12 -0.04 1.80 1.85 1lhiA1 ARG 101 HG2 0.12 -0.07 -0.00 -0.04 1.67 1.68 1lhiA1 ARG 101 HG3 0.22 0.31 0.00 -0.04 1.67 2.16 1lhiA1 ARG 101 HD2 0.08 -0.04 0.02 -0.04 3.22 3.24 1lhiA1 ARG 101 HD3 0.17 -0.06 -0.03 -0.04 3.22 3.26 1lhiA1 ASP 102 H 0.03 0.30 -0.37 -0.55 8.40 7.82 1lhiA1 ASP 102 HA 0.04 0.09 0.56 -0.75 4.63 4.56 1lhiA1 ASP 102 HB2 0.09 0.29 0.16 -0.04 2.71 3.21 1lhiA1 ASP 102 HB3 0.04 -0.15 0.03 -0.04 2.70 2.58 1lhiA1 PRO 103 HA -0.02 0.12 0.32 -0.51 4.44 4.35 1lhiA1 PRO 103 HB2 -0.02 -0.00 0.04 -0.04 2.28 2.26 1lhiA1 PRO 103 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1lhiA1 PRO 103 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1lhiA1 PRO 103 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1lhiA1 PRO 103 HD2 0.00 0.07 0.21 -0.04 3.68 3.91 1lhiA1 PRO 103 HD3 0.01 0.19 0.23 -0.04 3.65 4.04 1lhiA1 GLN 104 H -0.03 0.07 -0.19 -0.55 8.47 7.77 1lhiA1 GLN 104 HA -0.04 0.04 0.29 -0.75 4.36 3.90 1lhiA1 GLN 104 HB2 -0.07 0.06 -0.05 -0.04 2.15 2.04 1lhiA1 GLN 104 HB3 -0.06 -0.11 -0.18 -0.04 2.02 1.63 1lhiA1 GLN 104 HG2 -0.03 0.00 -0.05 -0.04 2.40 2.29 1lhiA1 GLN 104 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.28 1lhiA1 GLN 104 HE21 -0.02 0.05 -0.13 -0.04 6.97 6.84 1lhiA1 GLN 104 HE22 -0.01 -0.03 -0.14 -0.04 7.69 7.48 1lhiA1 GLY 105 H -0.06 0.47 -0.36 -0.55 8.43 7.93 1lhiA1 GLY 105 HA2 -0.09 0.33 0.42 -0.51 4.01 4.17 1lhiA1 GLY 105 HA3 -0.14 0.01 0.44 -0.51 4.01 3.80 1lhiA1 ILE 106 H -0.36 0.20 0.20 -0.55 8.25 7.74 1lhiA1 ILE 106 HA -0.12 0.05 0.39 -0.75 4.18 3.74 1lhiA1 ILE 106 HB -0.84 0.05 0.10 -0.04 1.89 1.15 1lhiA1 ILE 106 HG12 -2.36 -0.03 -0.06 -0.04 1.49 -1.00 1lhiA1 ILE 106 HG13 -1.53 -0.03 0.01 -0.04 1.21 -0.37 1lhiA1 ILE 106 HG23 -1.22 0.02 -0.02 -0.04 0.93 -0.34 1lhiA1 ILE 106 HD13 -0.98 0.01 -0.03 -0.04 0.88 -0.16 1lhiA1 ARG 107 H -0.22 0.53 -0.31 -0.55 8.46 7.91 1lhiA1 ARG 107 HA 0.19 0.02 0.42 -0.75 4.34 4.22 1lhiA1 ARG 107 HB2 -0.01 0.16 0.04 -0.04 1.90 2.05 1lhiA1 ARG 107 HB3 0.09 -0.06 0.06 -0.04 1.80 1.85 1lhiA1 ARG 107 HG2 0.32 -0.06 0.01 -0.04 1.67 1.89 1lhiA1 ARG 107 HG3 -0.08 -0.05 0.04 -0.04 1.67 1.53 1lhiA1 ARG 107 HD2 0.01 0.11 0.04 -0.04 3.22 3.33 1lhiA1 ARG 107 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 1lhiA1 ALA 108 H -0.11 0.44 -0.58 -0.55 8.40 7.60 1lhiA1 ALA 108 HA -0.12 -0.00 0.26 -0.75 4.34 3.72 1lhiA1 ALA 108 HB3 -0.51 0.00 -0.02 -0.04 1.41 0.84 1lhiA1 TRP 109 H 0.32 0.35 -0.45 -0.55 7.97 7.64 1lhiA1 TRP 109 HA 0.08 0.13 0.79 -0.75 4.62 4.87 1lhiA1 TRP 109 HB2 0.10 0.08 0.15 -0.04 3.23 3.51 1lhiA1 TRP 109 HB3 0.13 -0.13 0.00 -0.04 3.23 3.19 1lhiA1 TRP 109 HD1 0.11 -0.02 0.00 -0.04 7.22 7.27 1lhiA1 TRP 109 HE1 0.09 0.27 -0.12 -0.04 10.20 10.40 1lhiA1 TRP 109 HE3 -0.19 0.15 0.04 -0.04 7.59 7.55 1lhiA1 TRP 109 HZ2 -0.11 -0.05 -0.08 -0.04 7.44 7.16 1lhiA1 TRP 109 HZ3 -0.21 -0.00 -0.08 -0.04 7.13 6.79 1lhiA1 TRP 109 HH2 -0.13 0.03 -0.00 -0.04 7.19 7.05 1lhiA1 VAL 110 H 0.20 0.23 0.16 -0.55 8.24 8.28 1lhiA1 VAL 110 HA 0.15 0.13 0.32 -0.75 4.13 3.98 1lhiA1 VAL 110 HB 0.09 0.08 0.10 -0.04 2.12 2.34 1lhiA1 VAL 110 HG13 0.10 0.01 -0.02 -0.04 0.97 1.02 1lhiA1 VAL 110 HG23 0.04 0.00 0.00 -0.04 0.95 0.96 1lhiA1 ALA 111 H 0.24 0.11 -0.25 -0.55 8.40 7.96 1lhiA1 ALA 111 HA 0.02 0.09 0.40 -0.75 4.34 4.10 1lhiA1 ALA 111 HB3 0.16 0.04 -0.05 -0.04 1.41 1.52 1lhiA1 TRP 112 H 0.38 0.27 -0.38 -0.55 7.97 7.70 1lhiA1 TRP 112 HA -0.03 0.03 0.33 -0.75 4.62 4.20 1lhiA1 TRP 112 HB2 -0.01 -0.04 0.06 -0.04 3.23 3.20 1lhiA1 TRP 112 HB3 0.09 0.27 0.13 -0.04 3.23 3.69 1lhiA1 TRP 112 HD1 -0.15 0.04 -0.03 -0.04 7.22 7.04 1lhiA1 TRP 112 HE1 -0.16 -0.09 -0.06 -0.04 10.20 9.86 1lhiA1 TRP 112 HE3 0.00 0.10 -0.26 -0.04 7.59 7.39 1lhiA1 TRP 112 HZ2 -0.09 -0.03 -0.05 -0.04 7.44 7.22 1lhiA1 TRP 112 HZ3 -0.03 0.04 -0.08 -0.04 7.13 7.03 1lhiA1 TRP 112 HH2 -0.05 0.01 -0.02 -0.04 7.19 7.09 1lhiA1 ARG 113 H 0.30 0.37 -0.09 -0.55 8.46 8.49 1lhiA1 ARG 113 HA -0.23 -0.03 0.42 -0.75 4.34 3.75 1lhiA1 ARG 113 HB2 0.06 0.16 0.16 -0.04 1.90 2.24 1lhiA1 ARG 113 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.75 1lhiA1 ARG 113 HG2 0.30 -0.06 0.04 -0.04 1.67 1.91 1lhiA1 ARG 113 HG3 0.33 0.12 0.06 -0.04 1.67 2.13 1lhiA1 ARG 113 HD2 0.08 -0.02 0.02 -0.04 3.22 3.26 1lhiA1 ARG 113 HD3 0.09 -0.04 0.00 -0.04 3.22 3.23 1lhiA1 ASN 114 H -0.08 0.46 -0.16 -0.55 8.53 8.20 1lhiA1 ASN 114 HA -0.16 0.11 0.57 -0.75 4.76 4.53 1lhiA1 ASN 114 HB2 -0.15 0.01 0.07 -0.04 2.88 2.77 1lhiA1 ASN 114 HB3 -0.17 -0.03 -0.04 -0.04 2.79 2.51 1lhiA1 ASN 114 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.88 1lhiA1 ASN 114 HD22 -0.04 -0.04 -0.08 -0.04 7.74 7.54 1lhiA1 ARG 115 H -0.31 0.49 -0.10 -0.55 8.46 7.99 1lhiA1 ARG 115 HA -0.46 0.20 0.95 -0.75 4.34 4.28 1lhiA1 ARG 115 HB2 -0.56 0.05 -0.04 -0.04 1.90 1.31 1lhiA1 ARG 115 HB3 -1.59 -0.07 0.07 -0.04 1.80 0.16 1lhiA1 ARG 115 HG2 -0.43 -0.14 -0.13 -0.04 1.67 0.93 1lhiA1 ARG 115 HG3 -0.41 -0.04 0.04 -0.04 1.67 1.22 1lhiA1 ARG 115 HD2 -2.38 -0.02 -0.00 -0.04 3.22 0.78 1lhiA1 ARG 115 HD3 -1.12 0.02 -0.03 -0.04 3.22 2.04 1lhiA1 CYS 116 H -0.56 0.41 0.00 -0.55 8.50 7.80 1lhiA1 CYS 116 HA -0.23 0.15 0.89 -0.75 4.58 4.65 1lhiA1 CYS 116 HB2 -1.59 0.11 0.06 -0.04 2.97 1.50 1lhiA1 CYS 116 HB3 -0.43 -0.13 -0.07 -0.04 2.97 2.30 1lhiA1 GLN 117 H -1.06 0.44 0.16 -0.55 8.47 7.46 1lhiA1 GLN 117 HA -0.79 -0.10 0.50 -0.75 4.36 3.23 1lhiA1 GLN 117 HB2 -1.67 -0.06 0.05 -0.04 2.15 0.42 1lhiA1 GLN 117 HB3 -0.58 0.29 0.23 -0.04 2.02 1.93 1lhiA1 GLN 117 HG2 -0.19 0.05 -0.32 -0.04 2.40 1.90 1lhiA1 GLN 117 HG3 -0.10 -0.09 0.02 -0.04 2.39 2.18 1lhiA1 GLN 117 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 1lhiA1 GLN 117 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.63 1lhiA1 ASN 118 H -0.13 0.06 0.20 -0.55 8.53 8.11 1lhiA1 ASN 118 HA -0.05 -0.04 0.35 -0.75 4.76 4.28 1lhiA1 ASN 118 HB2 -0.10 0.22 -0.05 -0.04 2.88 2.91 1lhiA1 ASN 118 HB3 -0.05 -0.04 0.19 -0.04 2.79 2.85 1lhiA1 ASN 118 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1lhiA1 ASN 118 HD22 -0.01 -0.00 0.10 -0.04 7.74 7.78 1lhiA1 ARG 119 H -0.10 0.29 -0.17 -0.55 8.46 7.92 1lhiA1 ARG 119 HA -0.04 0.19 0.81 -0.75 4.34 4.55 1lhiA1 ARG 119 HB2 -0.04 0.04 -0.21 -0.04 1.90 1.65 1lhiA1 ARG 119 HB3 -0.01 -0.09 -0.04 -0.04 1.80 1.63 1lhiA1 ARG 119 HG2 -0.10 0.07 -0.36 -0.04 1.67 1.24 1lhiA1 ARG 119 HG3 -0.19 0.06 -0.69 -0.04 1.67 0.81 1lhiA1 ARG 119 HD2 -0.08 0.14 -0.17 -0.04 3.22 3.07 1lhiA1 ARG 119 HD3 -0.06 -0.11 -0.08 -0.04 3.22 2.93 1lhiA1 ASP 120 H 0.01 0.21 0.08 -0.55 8.40 8.15 1lhiA1 ASP 120 HA 0.03 0.06 0.56 -0.75 4.63 4.52 1lhiA1 ASP 120 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1lhiA1 ASP 120 HB3 0.01 0.05 0.23 -0.04 2.70 2.95 1lhiA1 VAL 121 H 0.09 0.28 0.17 -0.55 8.24 8.22 1lhiA1 VAL 121 HA 0.30 0.24 0.74 -0.75 4.13 4.65 1lhiA1 VAL 121 HB 0.30 0.01 0.06 -0.04 2.12 2.45 1lhiA1 VAL 121 HG13 0.14 0.06 -0.10 -0.04 0.97 1.02 1lhiA1 VAL 121 HG23 0.12 -0.01 -0.10 -0.04 0.95 0.93 1lhiA1 ARG 122 H 0.06 0.14 -0.26 -0.55 8.46 7.85 1lhiA1 ARG 122 HA 0.08 0.03 0.36 -0.75 4.34 4.06 1lhiA1 ARG 122 HB2 0.02 0.06 -0.00 -0.04 1.90 1.94 1lhiA1 ARG 122 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 1lhiA1 ARG 122 HG2 0.05 0.01 0.02 -0.04 1.67 1.70 1lhiA1 ARG 122 HG3 0.05 -0.08 0.05 -0.04 1.67 1.65 1lhiA1 ARG 122 HD2 0.02 0.02 -0.01 -0.04 3.22 3.22 1lhiA1 ARG 122 HD3 0.03 0.04 0.00 -0.04 3.22 3.25 1lhiA1 GLN 123 H -0.04 0.19 -0.35 -0.55 8.47 7.72 1lhiA1 GLN 123 HA -0.07 0.04 0.29 -0.75 4.36 3.87 1lhiA1 GLN 123 HB2 -0.23 0.05 0.00 -0.04 2.15 1.93 1lhiA1 GLN 123 HB3 -0.14 0.02 0.07 -0.04 2.02 1.93 1lhiA1 GLN 123 HG2 -0.29 0.02 0.03 -0.04 2.40 2.12 1lhiA1 GLN 123 HG3 -1.10 0.01 -0.09 -0.04 2.39 1.17 1lhiA1 GLN 123 HE21 -0.04 0.03 0.02 -0.04 6.97 6.94 1lhiA1 GLN 123 HE22 -0.09 0.06 0.07 -0.04 7.69 7.69 1lhiA1 TYR 124 H -0.02 0.32 -0.32 -0.55 8.29 7.72 1lhiA1 TYR 124 HA 0.06 0.10 0.33 -0.75 4.56 4.30 1lhiA1 TYR 124 HB2 0.09 0.05 0.07 -0.04 3.06 3.23 1lhiA1 TYR 124 HB3 0.10 -0.05 -0.02 -0.04 2.98 2.97 1lhiA1 TYR 124 HD2 0.10 0.08 0.04 -0.04 7.15 7.33 1lhiA1 TYR 124 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 1lhiA1 VAL 125 H 0.11 0.34 -0.24 -0.55 8.24 7.90 1lhiA1 VAL 125 HA 0.06 0.21 0.88 -0.75 4.13 4.53 1lhiA1 VAL 125 HB 0.05 -0.07 0.11 -0.04 2.12 2.17 1lhiA1 VAL 125 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.84 1lhiA1 VAL 125 HG23 0.07 0.00 -0.05 -0.04 0.95 0.94 1lhiA1 GLN 126 H 0.02 0.31 -0.12 -0.55 8.47 8.13 1lhiA1 GLN 126 HA 0.02 -0.09 0.45 -0.75 4.36 3.98 1lhiA1 GLN 126 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 1lhiA1 GLN 126 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 1lhiA1 GLN 126 HG2 -0.02 0.19 0.12 -0.04 2.40 2.65 1lhiA1 GLN 126 HG3 -0.01 -0.00 -0.11 -0.04 2.39 2.23 1lhiA1 GLN 126 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1lhiA1 GLN 126 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1lhiA1 GLY 127 H 0.01 0.10 0.23 -0.55 8.43 8.22 1lhiA1 GLY 127 HA2 0.01 -0.01 0.36 -0.51 4.01 3.85 1lhiA1 GLY 127 HA3 0.00 0.10 0.40 -0.51 4.01 4.00 1lhiA1 CYS 128 H 0.01 0.44 -0.16 -0.55 8.50 8.24 1lhiA1 CYS 128 HA 0.00 0.16 0.59 -0.75 4.58 4.58 1lhiA1 CYS 128 HB2 0.01 -0.01 0.04 -0.04 2.97 2.96 1lhiA1 CYS 128 HB3 -0.00 -0.01 0.15 -0.04 2.97 3.07 1lhiA1 GLY 129 H 0.01 0.02 -0.19 -0.55 8.43 7.72 1lhiA1 GLY 129 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 1lhiA1 GLY 129 HA3 0.01 0.13 0.47 -0.51 4.01 4.10 1lhiA1 VAL 130 H 0.02 0.02 -0.22 -0.55 8.24 7.51 1lhiA1 VAL 130 HA 0.01 0.31 0.63 -0.75 4.13 4.33 1lhiA1 VAL 130 HB 0.02 0.01 -0.01 -0.04 2.12 2.09 1lhiA1 VAL 130 HG13 0.00 0.04 -0.35 -0.04 0.97 0.62 1lhiA1 VAL 130 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89