============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 15 1.040 33.216 30.675 22.802 -99.200 -91.000 TRP6 15 1.020 33.461 30.403 20.527 -99.200 -91.000 PHE 18 1.000 32.393 26.201 27.113 -99.200 -91.000 HIS 25 0.900 36.399 23.305 29.162 -99.200 -91.000 HIS 27 0.900 29.348 16.053 34.358 -99.200 -91.000 PHE 29 1.000 26.494 26.011 32.630 -99.200 -91.000 PHE 30 1.000 23.189 21.816 32.595 -99.200 -91.000 PHE 44 1.000 18.636 23.199 33.468 -99.200 -91.000 PHE 46 1.000 19.334 18.802 29.758 -99.200 -91.000 HIS 63 0.900 20.370 23.691 27.912 -99.200 -91.000 PHE 68 1.000 29.973 28.451 29.263 -99.200 -91.000 TYR 72 0.840 33.385 34.667 20.652 -99.200 -91.000 HIS 97 0.900 15.884 30.539 29.165 -99.200 -91.000 HIS 106 0.900 15.523 29.442 38.772 -99.200 -91.000 PHE 107 1.000 18.658 34.908 33.566 -99.200 -91.000 TRP 126 1.040 40.847 34.873 35.958 -99.200 -91.000 TRP6 126 1.020 41.138 36.288 37.794 -99.200 -91.000 TRP 134 1.040 35.121 35.606 29.553 -99.200 -91.000 TRP6 134 1.020 33.529 34.226 28.291 -99.200 -91.000 TYR 138 0.840 25.521 35.572 32.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2lh3A1 GLY 1 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.67 2lh3A1 GLY 1 HA3 -0.02 -0.05 0.15 -0.51 4.01 3.58 2lh3A1 ALA 2 H -0.02 0.28 0.05 -0.55 8.40 8.16 2lh3A1 ALA 2 HA -0.02 0.07 0.38 -0.75 4.34 4.00 2lh3A1 ALA 2 HB3 -0.02 0.06 -0.05 -0.04 1.41 1.35 2lh3A1 LEU 3 H -0.03 0.18 -0.49 -0.55 8.37 7.48 2lh3A1 LEU 3 HA -0.05 -0.11 0.27 -0.75 4.35 3.71 2lh3A1 LEU 3 HB2 -0.06 0.37 0.24 -0.04 1.64 2.15 2lh3A1 LEU 3 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.55 2lh3A1 LEU 3 HG -0.06 -0.12 -0.18 -0.04 1.64 1.24 2lh3A1 LEU 3 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.74 2lh3A1 LEU 3 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.64 2lh3A1 THR 4 H -0.03 0.01 0.17 -0.55 8.28 7.88 2lh3A1 THR 4 HA -0.02 0.23 0.56 -0.75 4.39 4.40 2lh3A1 THR 4 HB -0.02 0.03 0.20 -0.04 4.32 4.49 2lh3A1 THR 4 HG23 -0.02 0.07 0.12 -0.04 1.22 1.35 2lh3A1 GLU 5 H -0.02 0.24 0.19 -0.55 8.60 8.47 2lh3A1 GLU 5 HA -0.02 0.17 0.43 -0.75 4.29 4.12 2lh3A1 GLU 5 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 2lh3A1 GLU 5 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 2lh3A1 GLU 5 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2lh3A1 GLU 5 HG3 -0.01 0.04 0.09 -0.04 2.34 2.41 2lh3A1 SER 6 H -0.01 0.04 -0.19 -0.55 8.46 7.75 2lh3A1 SER 6 HA -0.00 0.16 0.32 -0.75 4.49 4.21 2lh3A1 SER 6 HB2 -0.01 0.07 0.04 -0.04 3.95 4.01 2lh3A1 SER 6 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2lh3A1 GLN 7 H -0.02 0.02 -0.20 -0.55 8.47 7.72 2lh3A1 GLN 7 HA -0.02 0.04 0.35 -0.75 4.36 3.98 2lh3A1 GLN 7 HB2 -0.04 0.03 0.17 -0.04 2.15 2.26 2lh3A1 GLN 7 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 2lh3A1 GLN 7 HG2 -0.03 0.07 0.04 -0.04 2.40 2.44 2lh3A1 GLN 7 HG3 -0.03 -0.07 0.07 -0.04 2.39 2.33 2lh3A1 GLN 7 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 2lh3A1 GLN 7 HE22 -0.03 0.06 0.04 -0.04 7.69 7.72 2lh3A1 ALA 8 H -0.03 0.58 -0.26 -0.55 8.40 8.14 2lh3A1 ALA 8 HA -0.07 0.04 0.35 -0.75 4.34 3.91 2lh3A1 ALA 8 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41 2lh3A1 ALA 9 H -0.00 0.36 -0.22 -0.55 8.40 7.98 2lh3A1 ALA 9 HA 0.04 0.04 0.38 -0.75 4.34 4.05 2lh3A1 ALA 9 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 2lh3A1 LEU 10 H 0.01 0.31 -0.41 -0.55 8.37 7.74 2lh3A1 LEU 10 HA 0.07 0.04 0.36 -0.75 4.35 4.06 2lh3A1 LEU 10 HB2 0.01 0.16 0.14 -0.04 1.64 1.91 2lh3A1 LEU 10 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 2lh3A1 LEU 10 HG 0.01 0.23 0.02 -0.04 1.64 1.86 2lh3A1 LEU 10 HD13 -0.02 -0.05 -0.13 -0.04 0.93 0.68 2lh3A1 LEU 10 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2lh3A1 VAL 11 H -0.01 0.45 -0.13 -0.55 8.24 7.99 2lh3A1 VAL 11 HA 0.08 0.02 0.42 -0.75 4.13 3.89 2lh3A1 VAL 11 HB -0.15 0.11 0.11 -0.04 2.12 2.15 2lh3A1 VAL 11 HG13 -0.68 -0.01 -0.10 -0.04 0.97 0.13 2lh3A1 VAL 11 HG23 -0.39 0.04 -0.07 -0.04 0.95 0.49 2lh3A1 LYS 12 H 0.11 0.60 -0.13 -0.55 8.42 8.44 2lh3A1 LYS 12 HA 0.34 0.02 0.31 -0.75 4.32 4.23 2lh3A1 LYS 12 HB2 0.22 0.05 0.09 -0.04 1.87 2.18 2lh3A1 LYS 12 HB3 0.14 0.08 0.14 -0.04 1.79 2.11 2lh3A1 LYS 12 HG2 0.19 -0.01 -0.20 -0.04 1.46 1.40 2lh3A1 LYS 12 HG3 0.33 -0.04 0.03 -0.04 1.46 1.74 2lh3A1 LYS 12 HD2 0.19 -0.00 -0.02 -0.04 1.69 1.81 2lh3A1 LYS 12 HD3 0.13 0.01 -0.02 -0.04 1.68 1.75 2lh3A1 LYS 12 HE2 0.14 -0.00 -0.02 -0.04 2.99 3.06 2lh3A1 LYS 12 HE3 0.14 0.00 -0.04 -0.04 2.99 3.05 2lh3A1 SER 13 H 0.14 0.49 -0.10 -0.55 8.46 8.43 2lh3A1 SER 13 HA 0.12 0.03 0.36 -0.75 4.49 4.25 2lh3A1 SER 13 HB2 0.09 0.07 0.12 -0.04 3.95 4.18 2lh3A1 SER 13 HB3 0.11 0.07 0.12 -0.04 3.93 4.20 2lh3A1 SER 14 H 0.26 0.51 -0.21 -0.55 8.46 8.47 2lh3A1 SER 14 HA 0.19 0.04 0.44 -0.75 4.49 4.41 2lh3A1 SER 14 HB2 0.33 -0.04 0.07 -0.04 3.95 4.26 2lh3A1 SER 14 HB3 0.32 0.01 0.09 -0.04 3.93 4.30 2lh3A1 TRP 15 H 0.48 0.59 -0.24 -0.55 7.97 8.24 2lh3A1 TRP 15 HA 0.33 0.01 0.47 -0.75 4.62 4.67 2lh3A1 TRP 15 HB2 0.23 0.01 0.08 -0.04 3.23 3.52 2lh3A1 TRP 15 HB3 -0.34 0.14 0.13 -0.04 3.23 3.12 2lh3A1 TRP 15 HD1 0.32 0.00 -0.06 -0.04 7.22 7.45 2lh3A1 TRP 15 HE1 0.22 -0.04 -0.21 -0.04 10.20 10.13 2lh3A1 TRP 15 HE3 -0.74 0.12 -0.12 -0.04 7.59 6.81 2lh3A1 TRP 15 HZ2 0.12 -0.01 -0.02 -0.04 7.44 7.49 2lh3A1 TRP 15 HZ3 -0.17 0.00 -0.06 -0.04 7.13 6.86 2lh3A1 TRP 15 HH2 0.03 -0.00 -0.03 -0.04 7.19 7.15 2lh3A1 GLU 16 H 0.16 0.52 -0.13 -0.55 8.60 8.60 2lh3A1 GLU 16 HA -0.53 0.02 0.43 -0.75 4.29 3.47 2lh3A1 GLU 16 HB2 0.04 0.15 0.20 -0.04 2.09 2.44 2lh3A1 GLU 16 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.92 2lh3A1 GLU 16 HG2 0.06 -0.06 0.01 -0.04 2.34 2.31 2lh3A1 GLU 16 HG3 0.21 0.18 0.07 -0.04 2.34 2.76 2lh3A1 GLU 17 H 0.03 0.37 -0.25 -0.55 8.60 8.21 2lh3A1 GLU 17 HA -0.05 0.02 0.26 -0.75 4.29 3.77 2lh3A1 GLU 17 HB2 0.06 0.10 0.11 -0.04 2.09 2.32 2lh3A1 GLU 17 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 2lh3A1 GLU 17 HG2 0.02 -0.05 0.01 -0.04 2.34 2.27 2lh3A1 GLU 17 HG3 0.05 0.11 0.03 -0.04 2.34 2.49 2lh3A1 PHE 18 H 0.01 0.40 -0.27 -0.55 8.34 7.92 2lh3A1 PHE 18 HA -0.24 0.01 0.41 -0.75 4.62 4.05 2lh3A1 PHE 18 HB2 -0.21 0.00 0.09 -0.04 3.15 2.99 2lh3A1 PHE 18 HB3 -0.30 0.18 0.16 -0.04 3.06 3.07 2lh3A1 PHE 18 HD2 -0.45 0.04 -0.14 -0.04 7.28 6.69 2lh3A1 PHE 18 HE2 -0.51 0.02 -0.11 -0.04 7.38 6.74 2lh3A1 PHE 18 HZ -0.59 -0.02 -0.21 -0.04 7.32 6.47 2lh3A1 ASN 19 H -0.48 0.66 -0.10 -0.55 8.53 8.06 2lh3A1 ASN 19 HA -0.36 -0.03 0.37 -0.75 4.76 3.99 2lh3A1 ASN 19 HB2 -1.32 0.14 0.12 -0.04 2.88 1.78 2lh3A1 ASN 19 HB3 -0.59 0.05 -0.05 -0.04 2.79 2.17 2lh3A1 ASN 19 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.93 2lh3A1 ASN 19 HD22 -0.25 0.03 -0.03 -0.04 7.74 7.45 2lh3A1 ALA 20 H -0.25 0.30 -0.71 -0.55 8.40 7.20 2lh3A1 ALA 20 HA -0.17 0.03 0.42 -0.75 4.34 3.87 2lh3A1 ALA 20 HB3 -0.11 0.09 0.08 -0.04 1.41 1.42 2lh3A1 ASN 21 H -0.31 0.55 -0.45 -0.55 8.53 7.78 2lh3A1 ASN 21 HA -0.27 0.07 0.54 -0.75 4.76 4.34 2lh3A1 ASN 21 HB2 -0.32 0.10 -0.22 -0.04 2.88 2.40 2lh3A1 ASN 21 HB3 -1.01 -0.01 0.16 -0.04 2.79 1.89 2lh3A1 ASN 21 HD21 -0.24 -0.03 0.03 -0.04 7.03 6.75 2lh3A1 ASN 21 HD22 -0.33 0.07 0.02 -0.04 7.74 7.46 2lh3A1 ILE 22 H -0.29 0.30 -0.04 -0.55 8.25 7.67 2lh3A1 ILE 22 HA -0.44 0.06 0.42 -0.75 4.18 3.46 2lh3A1 ILE 22 HB -0.12 0.03 0.11 -0.04 1.89 1.87 2lh3A1 ILE 22 HG12 -0.21 0.17 0.11 -0.04 1.49 1.52 2lh3A1 ILE 22 HG13 -0.06 0.00 0.05 -0.04 1.21 1.16 2lh3A1 ILE 22 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2lh3A1 ILE 22 HD13 -0.14 -0.01 0.01 -0.04 0.88 0.70 2lh3A1 PRO 23 HA -0.04 0.04 0.27 -0.51 4.44 4.20 2lh3A1 PRO 23 HB2 -0.10 0.05 0.05 -0.04 2.28 2.25 2lh3A1 PRO 23 HB3 -0.07 0.06 0.12 -0.04 2.02 2.09 2lh3A1 PRO 23 HG2 -0.10 0.07 0.05 -0.04 2.03 2.00 2lh3A1 PRO 23 HG3 -0.08 0.04 0.05 -0.04 2.03 2.00 2lh3A1 PRO 23 HD2 -0.17 0.11 -0.01 -0.04 3.68 3.57 2lh3A1 PRO 23 HD3 -0.11 0.12 0.11 -0.04 3.65 3.72 2lh3A1 LYS 24 H -0.23 0.18 -0.35 -0.55 8.42 7.46 2lh3A1 LYS 24 HA -0.06 0.08 0.42 -0.75 4.32 4.00 2lh3A1 LYS 24 HB2 -0.24 -0.03 0.07 -0.04 1.87 1.63 2lh3A1 LYS 24 HB3 -0.56 0.14 0.16 -0.04 1.79 1.49 2lh3A1 LYS 24 HG2 -0.07 -0.00 -0.30 -0.04 1.46 1.05 2lh3A1 LYS 24 HG3 -0.06 -0.04 -0.01 -0.04 1.46 1.31 2lh3A1 LYS 24 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.56 2lh3A1 LYS 24 HD3 -0.13 -0.02 -0.01 -0.04 1.68 1.47 2lh3A1 LYS 24 HE2 -0.51 0.01 0.02 -0.04 2.99 2.46 2lh3A1 LYS 24 HE3 -0.21 0.02 -0.03 -0.04 2.99 2.73 2lh3A1 HIS 25 H -0.39 0.73 0.19 -0.55 8.41 8.40 2lh3A1 HIS 25 HA -0.06 0.03 0.36 -0.75 4.63 4.20 2lh3A1 HIS 25 HB2 -1.03 0.10 0.04 -0.04 3.26 2.33 2lh3A1 HIS 25 HB3 -0.31 -0.06 0.05 -0.04 3.20 2.83 2lh3A1 HIS 25 HD2 -0.08 -0.06 -0.05 -0.04 6.97 6.74 2lh3A1 HIS 25 HE1 -0.15 0.09 -0.00 -0.04 7.75 7.64 2lh3A1 THR 26 H -0.04 0.67 -0.15 -0.55 8.28 8.21 2lh3A1 THR 26 HA 0.26 0.02 0.46 -0.75 4.39 4.38 2lh3A1 THR 26 HB 0.27 -0.07 0.01 -0.04 4.32 4.49 2lh3A1 THR 26 HG23 0.09 0.03 -0.02 -0.04 1.22 1.28 2lh3A1 HIS 27 H 0.21 0.43 -0.13 -0.55 8.41 8.37 2lh3A1 HIS 27 HA 0.19 0.02 0.44 -0.75 4.63 4.52 2lh3A1 HIS 27 HB2 0.04 0.08 0.21 -0.04 3.26 3.55 2lh3A1 HIS 27 HB3 0.03 0.17 0.30 -0.04 3.20 3.65 2lh3A1 HIS 27 HD2 0.02 0.03 -0.08 -0.04 6.97 6.89 2lh3A1 HIS 27 HE1 0.01 0.08 -0.02 -0.04 7.75 7.77 2lh3A1 ARG 28 H 0.18 0.49 -0.21 -0.55 8.46 8.36 2lh3A1 ARG 28 HA -0.02 -0.01 0.27 -0.75 4.34 3.82 2lh3A1 ARG 28 HB2 0.12 0.07 0.09 -0.04 1.90 2.14 2lh3A1 ARG 28 HB3 0.16 0.13 0.15 -0.04 1.80 2.20 2lh3A1 ARG 28 HG2 0.08 0.01 -0.03 -0.04 1.67 1.70 2lh3A1 ARG 28 HG3 0.07 -0.02 -0.16 -0.04 1.67 1.51 2lh3A1 ARG 28 HD2 0.01 -0.07 0.07 -0.04 3.22 3.19 2lh3A1 ARG 28 HD3 0.05 0.01 0.00 -0.04 3.22 3.25 2lh3A1 PHE 29 H 0.29 0.48 -0.09 -0.55 8.34 8.47 2lh3A1 PHE 29 HA 0.04 0.05 0.38 -0.75 4.62 4.34 2lh3A1 PHE 29 HB2 0.21 0.06 0.13 -0.04 3.15 3.52 2lh3A1 PHE 29 HB3 0.08 0.11 0.20 -0.04 3.06 3.41 2lh3A1 PHE 29 HD2 -0.11 0.07 -0.04 -0.04 7.28 7.15 2lh3A1 PHE 29 HE2 -0.34 0.01 -0.05 -0.04 7.38 6.96 2lh3A1 PHE 29 HZ -0.09 -0.03 -0.05 -0.04 7.32 7.11 2lh3A1 PHE 30 H 0.07 0.48 -0.22 -0.55 8.34 8.11 2lh3A1 PHE 30 HA -0.43 -0.05 0.29 -0.75 4.62 3.67 2lh3A1 PHE 30 HB2 -0.09 0.14 0.15 -0.04 3.15 3.31 2lh3A1 PHE 30 HB3 -0.17 -0.04 0.06 -0.04 3.06 2.86 2lh3A1 PHE 30 HD2 -0.16 0.08 0.02 -0.04 7.28 7.19 2lh3A1 PHE 30 HE2 -0.85 0.01 -0.01 -0.04 7.38 6.49 2lh3A1 PHE 30 HZ -0.10 -0.03 -0.04 -0.04 7.32 7.11 2lh3A1 ILE 31 H -0.16 0.49 -0.15 -0.55 8.25 7.88 2lh3A1 ILE 31 HA -0.11 0.04 0.48 -0.75 4.18 3.84 2lh3A1 ILE 31 HB -0.13 0.18 0.16 -0.04 1.89 2.06 2lh3A1 ILE 31 HG12 -0.59 0.33 0.04 -0.04 1.49 1.23 2lh3A1 ILE 31 HG13 -0.32 -0.04 -0.04 -0.04 1.21 0.77 2lh3A1 ILE 31 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 2lh3A1 ILE 31 HD13 -0.16 -0.01 -0.01 -0.04 0.88 0.66 2lh3A1 LEU 32 H -0.14 0.64 -0.03 -0.55 8.37 8.30 2lh3A1 LEU 32 HA -0.07 -0.01 0.33 -0.75 4.35 3.84 2lh3A1 LEU 32 HB2 -0.11 0.16 0.21 -0.04 1.64 1.86 2lh3A1 LEU 32 HB3 -0.07 -0.09 0.06 -0.04 1.64 1.49 2lh3A1 LEU 32 HG -0.03 0.09 0.05 -0.04 1.64 1.71 2lh3A1 LEU 32 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2lh3A1 LEU 32 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 2lh3A1 VAL 33 H -0.33 0.42 -0.17 -0.55 8.24 7.61 2lh3A1 VAL 33 HA -0.17 0.05 0.34 -0.75 4.13 3.59 2lh3A1 VAL 33 HB -0.20 0.17 0.08 -0.04 2.12 2.13 2lh3A1 VAL 33 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.69 2lh3A1 VAL 33 HG23 -0.81 0.06 -0.09 -0.04 0.95 0.08 2lh3A1 LEU 34 H -0.07 0.53 -0.14 -0.55 8.37 8.14 2lh3A1 LEU 34 HA 0.01 0.06 0.06 -0.75 4.35 3.72 2lh3A1 LEU 34 HB2 -0.03 0.16 0.20 -0.04 1.64 1.94 2lh3A1 LEU 34 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 2lh3A1 LEU 34 HG 0.02 -0.00 0.09 -0.04 1.64 1.70 2lh3A1 LEU 34 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 2lh3A1 LEU 34 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 2lh3A1 GLU 35 H -0.05 0.39 -0.43 -0.55 8.60 7.96 2lh3A1 GLU 35 HA -0.02 0.02 0.34 -0.75 4.29 3.87 2lh3A1 GLU 35 HB2 -0.04 0.13 0.04 -0.04 2.09 2.18 2lh3A1 GLU 35 HB3 -0.03 -0.07 -0.09 -0.04 1.99 1.76 2lh3A1 GLU 35 HG2 -0.02 -0.06 -0.02 -0.04 2.34 2.19 2lh3A1 GLU 35 HG3 -0.04 0.35 -0.03 -0.04 2.34 2.57 2lh3A1 ILE 36 H -0.04 0.35 -0.20 -0.55 8.25 7.82 2lh3A1 ILE 36 HA -0.01 0.05 0.61 -0.75 4.18 4.07 2lh3A1 ILE 36 HB -0.03 0.14 0.24 -0.04 1.89 2.19 2lh3A1 ILE 36 HG12 -0.03 -0.07 0.01 -0.04 1.49 1.37 2lh3A1 ILE 36 HG13 -0.04 0.11 0.03 -0.04 1.21 1.27 2lh3A1 ILE 36 HG23 -0.01 -0.03 0.01 -0.04 0.93 0.86 2lh3A1 ILE 36 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.73 2lh3A1 ALA 37 H 0.00 0.51 -0.14 -0.55 8.40 8.22 2lh3A1 ALA 37 HA 0.02 0.12 0.57 -0.75 4.34 4.29 2lh3A1 ALA 37 HB3 0.06 -0.01 -0.00 -0.04 1.41 1.41 2lh3A1 PRO 38 HA 0.02 0.10 0.57 -0.51 4.44 4.62 2lh3A1 PRO 38 HB2 0.02 -0.02 0.01 -0.04 2.28 2.24 2lh3A1 PRO 38 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2lh3A1 PRO 38 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 2lh3A1 PRO 38 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 2lh3A1 PRO 38 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 2lh3A1 PRO 38 HD3 0.01 0.32 -0.07 -0.04 3.65 3.87 2lh3A1 ALA 39 H 0.04 0.16 -0.20 -0.55 8.40 7.85 2lh3A1 ALA 39 HA 0.03 0.08 0.37 -0.75 4.34 4.06 2lh3A1 ALA 39 HB3 0.04 0.02 0.02 -0.04 1.41 1.46 2lh3A1 ALA 40 H 0.08 0.47 -0.53 -0.55 8.40 7.87 2lh3A1 ALA 40 HA 0.07 0.05 0.36 -0.75 4.34 4.07 2lh3A1 ALA 40 HB3 0.15 0.01 0.00 -0.04 1.41 1.54 2lh3A1 LYS 41 H 0.06 0.45 -0.52 -0.55 8.42 7.86 2lh3A1 LYS 41 HA 0.11 0.01 0.34 -0.75 4.32 4.03 2lh3A1 LYS 41 HB2 0.03 0.07 0.12 -0.04 1.87 2.04 2lh3A1 LYS 41 HB3 0.03 0.01 0.09 -0.04 1.79 1.87 2lh3A1 LYS 41 HG2 0.00 -0.02 -0.49 -0.04 1.46 0.92 2lh3A1 LYS 41 HG3 0.00 -0.08 -0.08 -0.04 1.46 1.27 2lh3A1 LYS 41 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 2lh3A1 LYS 41 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2lh3A1 LYS 41 HE2 0.00 -0.06 -0.24 -0.04 2.99 2.66 2lh3A1 LYS 41 HE3 0.01 0.09 -0.15 -0.04 2.99 2.89 2lh3A1 ASP 42 H 0.02 0.31 -0.14 -0.55 8.40 8.04 2lh3A1 ASP 42 HA -0.02 0.00 0.26 -0.75 4.63 4.12 2lh3A1 ASP 42 HB2 -0.01 0.10 0.04 -0.04 2.71 2.79 2lh3A1 ASP 42 HB3 -0.02 -0.00 0.06 -0.04 2.70 2.69 2lh3A1 LEU 43 H -0.04 0.26 -0.73 -0.55 8.37 7.32 2lh3A1 LEU 43 HA -0.17 0.13 0.43 -0.75 4.35 3.98 2lh3A1 LEU 43 HB2 -0.51 0.11 0.01 -0.04 1.64 1.21 2lh3A1 LEU 43 HB3 -0.59 -0.05 -0.07 -0.04 1.64 0.88 2lh3A1 LEU 43 HG -0.11 -0.04 -0.01 -0.04 1.64 1.43 2lh3A1 LEU 43 HD13 -0.45 -0.04 -0.04 -0.04 0.93 0.37 2lh3A1 LEU 43 HD23 -0.12 0.05 -0.04 -0.04 0.89 0.73 2lh3A1 PHE 44 H -0.02 0.42 -0.10 -0.55 8.34 8.09 2lh3A1 PHE 44 HA -0.46 0.11 0.78 -0.75 4.62 4.30 2lh3A1 PHE 44 HB2 -0.51 0.09 0.16 -0.04 3.15 2.85 2lh3A1 PHE 44 HB3 -1.50 -0.13 0.06 -0.04 3.06 1.44 2lh3A1 PHE 44 HD2 -0.31 0.06 -0.01 -0.04 7.28 6.99 2lh3A1 PHE 44 HE2 0.19 -0.01 -0.07 -0.04 7.38 7.45 2lh3A1 PHE 44 HZ 0.19 -0.03 -0.07 -0.04 7.32 7.37 2lh3A1 SER 45 H -0.28 0.21 0.19 -0.55 8.46 8.03 2lh3A1 SER 45 HA -0.08 0.16 0.39 -0.75 4.49 4.20 2lh3A1 SER 45 HB2 0.00 0.02 0.06 -0.04 3.95 4.00 2lh3A1 SER 45 HB3 -0.04 0.09 0.14 -0.04 3.93 4.08 2lh3A1 PHE 46 H -0.45 0.01 -0.20 -0.55 8.34 7.14 2lh3A1 PHE 46 HA -0.02 0.23 0.53 -0.75 4.62 4.61 2lh3A1 PHE 46 HB2 -0.06 -0.02 0.10 -0.04 3.15 3.13 2lh3A1 PHE 46 HB3 -0.02 -0.02 0.02 -0.04 3.06 3.00 2lh3A1 PHE 46 HD2 -0.14 0.05 -0.14 -0.04 7.28 7.01 2lh3A1 PHE 46 HE2 -0.69 0.06 -0.05 -0.04 7.38 6.65 2lh3A1 PHE 46 HZ -0.67 0.04 -0.03 -0.04 7.32 6.61 2lh3A1 LEU 47 H -0.21 0.47 -0.50 -0.55 8.37 7.58 2lh3A1 LEU 47 HA 0.01 0.10 0.80 -0.75 4.35 4.51 2lh3A1 LEU 47 HB2 -0.08 0.27 0.15 -0.04 1.64 1.94 2lh3A1 LEU 47 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.53 2lh3A1 LEU 47 HG -0.39 -0.15 -0.10 -0.04 1.64 0.96 2lh3A1 LEU 47 HD13 -0.35 0.00 -0.01 -0.04 0.93 0.53 2lh3A1 LEU 47 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.73 2lh3A1 LYS 48 H -0.06 0.37 0.00 -0.55 8.42 8.18 2lh3A1 LYS 48 HA -0.02 0.01 0.38 -0.75 4.32 3.94 2lh3A1 LYS 48 HB2 -0.02 0.05 0.13 -0.04 1.87 1.98 2lh3A1 LYS 48 HB3 -0.02 -0.05 -0.07 -0.04 1.79 1.62 2lh3A1 LYS 48 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 2lh3A1 LYS 48 HG3 -0.07 0.17 -0.08 -0.04 1.46 1.44 2lh3A1 LYS 48 HD2 -0.03 -0.08 0.01 -0.04 1.69 1.55 2lh3A1 LYS 48 HD3 -0.05 0.17 -0.03 -0.04 1.68 1.73 2lh3A1 LYS 48 HE2 -0.05 -0.12 0.04 -0.04 2.99 2.83 2lh3A1 LYS 48 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.96 2lh3A1 GLY 49 H -0.00 0.21 0.13 -0.55 8.43 8.22 2lh3A1 GLY 49 HA2 0.00 -0.03 0.35 -0.51 4.01 3.81 2lh3A1 GLY 49 HA3 0.00 0.12 0.62 -0.51 4.01 4.24 2lh3A1 THR 50 H 0.00 0.27 -0.76 -0.55 8.28 7.25 2lh3A1 THR 50 HA 0.01 -0.00 0.39 -0.75 4.39 4.04 2lh3A1 THR 50 HB 0.02 -0.10 0.10 -0.04 4.32 4.30 2lh3A1 THR 50 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.05 2lh3A1 SER 51 H 0.01 -0.00 0.15 -0.55 8.46 8.07 2lh3A1 SER 51 HA 0.01 0.23 0.93 -0.75 4.49 4.90 2lh3A1 SER 51 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2lh3A1 SER 51 HB3 0.01 -0.08 0.17 -0.04 3.93 3.99 2lh3A1 GLU 52 H 0.02 -0.01 0.14 -0.55 8.60 8.19 2lh3A1 GLU 52 HA 0.02 0.21 0.77 -0.75 4.29 4.53 2lh3A1 GLU 52 HB2 0.03 -0.06 -0.04 -0.04 2.09 1.98 2lh3A1 GLU 52 HB3 0.05 0.07 -0.01 -0.04 1.99 2.05 2lh3A1 GLU 52 HG2 0.02 0.09 -0.11 -0.04 2.34 2.30 2lh3A1 GLU 52 HG3 0.02 -0.11 -0.14 -0.04 2.34 2.07 2lh3A1 VAL 53 H 0.04 0.11 0.06 -0.55 8.24 7.91 2lh3A1 VAL 53 HA 0.03 0.14 0.54 -0.75 4.13 4.08 2lh3A1 VAL 53 HB 0.02 -0.03 0.11 -0.04 2.12 2.18 2lh3A1 VAL 53 HG13 0.04 0.03 -0.03 -0.04 0.97 0.97 2lh3A1 VAL 53 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2lh3A1 PRO 54 HA 0.02 0.02 0.44 -0.51 4.44 4.42 2lh3A1 PRO 54 HB2 -0.00 -0.15 0.00 -0.04 2.28 2.09 2lh3A1 PRO 54 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2lh3A1 PRO 54 HG2 0.04 -0.08 0.09 -0.04 2.03 2.04 2lh3A1 PRO 54 HG3 0.05 0.18 0.15 -0.04 2.03 2.37 2lh3A1 PRO 54 HD2 0.03 0.03 0.25 -0.04 3.68 3.95 2lh3A1 PRO 54 HD3 0.04 0.37 0.34 -0.04 3.65 4.35 2lh3A1 GLN 55 H -0.03 0.07 0.17 -0.55 8.47 8.13 2lh3A1 GLN 55 HA -0.09 0.29 0.91 -0.75 4.36 4.72 2lh3A1 GLN 55 HB2 -0.14 -0.04 0.09 -0.04 2.15 2.02 2lh3A1 GLN 55 HB3 -0.33 0.03 0.08 -0.04 2.02 1.76 2lh3A1 GLN 55 HG2 -0.39 0.17 -0.14 -0.04 2.40 1.99 2lh3A1 GLN 55 HG3 -0.08 -0.06 0.04 -0.04 2.39 2.25 2lh3A1 GLN 55 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2lh3A1 GLN 55 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2lh3A1 ASN 56 H -0.04 0.03 0.00 -0.55 8.53 7.97 2lh3A1 ASN 56 HA -0.05 0.28 0.88 -0.75 4.76 5.12 2lh3A1 ASN 56 HB2 -0.04 -0.01 0.14 -0.04 2.88 2.93 2lh3A1 ASN 56 HB3 -0.04 0.02 0.20 -0.04 2.79 2.93 2lh3A1 ASN 56 HD21 -0.07 0.05 -0.09 -0.04 7.03 6.87 2lh3A1 ASN 56 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 2lh3A1 ASN 57 H -0.05 0.27 -0.33 -0.55 8.53 7.88 2lh3A1 ASN 57 HA -0.04 0.33 0.94 -0.75 4.76 5.23 2lh3A1 ASN 57 HB2 -0.03 0.03 -0.02 -0.04 2.88 2.81 2lh3A1 ASN 57 HB3 -0.12 -0.00 0.06 -0.04 2.79 2.70 2lh3A1 ASN 57 HD21 0.04 0.05 0.05 -0.04 7.03 7.14 2lh3A1 ASN 57 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 2lh3A1 PRO 58 HA -0.04 0.10 0.33 -0.51 4.44 4.32 2lh3A1 PRO 58 HB2 -0.01 0.05 -0.09 -0.04 2.28 2.18 2lh3A1 PRO 58 HB3 -0.02 0.07 0.06 -0.04 2.02 2.10 2lh3A1 PRO 58 HG2 -0.01 0.05 0.08 -0.04 2.03 2.10 2lh3A1 PRO 58 HG3 -0.02 0.11 0.07 -0.04 2.03 2.15 2lh3A1 PRO 58 HD2 -0.03 0.06 0.25 -0.04 3.68 3.92 2lh3A1 PRO 58 HD3 -0.03 0.44 0.29 -0.04 3.65 4.31 2lh3A1 GLU 59 H -0.09 0.16 -0.12 -0.55 8.60 8.01 2lh3A1 GLU 59 HA -0.04 0.15 0.49 -0.75 4.29 4.13 2lh3A1 GLU 59 HB2 -0.11 -0.02 0.07 -0.04 2.09 1.99 2lh3A1 GLU 59 HB3 -0.08 0.04 -0.03 -0.04 1.99 1.88 2lh3A1 GLU 59 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 2lh3A1 GLU 59 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2lh3A1 LEU 60 H -0.50 0.07 -0.26 -0.55 8.37 7.14 2lh3A1 LEU 60 HA -1.22 0.03 0.37 -0.75 4.35 2.77 2lh3A1 LEU 60 HB2 -0.74 -0.03 0.04 -0.04 1.64 0.87 2lh3A1 LEU 60 HB3 -0.26 0.14 0.03 -0.04 1.64 1.51 2lh3A1 LEU 60 HG -0.29 -0.07 -0.01 -0.04 1.64 1.23 2lh3A1 LEU 60 HD13 -0.14 0.04 -0.02 -0.04 0.93 0.77 2lh3A1 LEU 60 HD23 0.21 0.03 -0.38 -0.04 0.89 0.70 2lh3A1 GLN 61 H -0.10 0.40 -0.31 -0.55 8.47 7.91 2lh3A1 GLN 61 HA 0.09 0.06 0.33 -0.75 4.36 4.08 2lh3A1 GLN 61 HB2 -0.01 0.04 0.05 -0.04 2.15 2.18 2lh3A1 GLN 61 HB3 0.01 -0.03 -0.10 -0.04 2.02 1.86 2lh3A1 GLN 61 HG2 0.01 0.01 -0.10 -0.04 2.40 2.28 2lh3A1 GLN 61 HG3 -0.02 0.09 -0.07 -0.04 2.39 2.35 2lh3A1 GLN 61 HE21 -0.04 -0.05 -0.06 -0.04 6.97 6.77 2lh3A1 GLN 61 HE22 -0.03 0.23 0.04 -0.04 7.69 7.89 2lh3A1 ALA 62 H 0.01 0.45 -0.18 -0.55 8.40 8.13 2lh3A1 ALA 62 HA 0.07 0.04 0.42 -0.75 4.34 4.12 2lh3A1 ALA 62 HB3 0.05 0.02 0.13 -0.04 1.41 1.58 2lh3A1 HIS 63 H 0.15 0.53 -0.16 -0.55 8.41 8.38 2lh3A1 HIS 63 HA 0.17 0.02 0.34 -0.75 4.63 4.41 2lh3A1 HIS 63 HB2 0.17 0.02 0.07 -0.04 3.26 3.48 2lh3A1 HIS 63 HB3 0.08 0.10 0.16 -0.04 3.20 3.49 2lh3A1 HIS 63 HD2 0.62 0.02 -0.19 -0.04 6.97 7.37 2lh3A1 HIS 63 HE1 0.42 0.03 -0.06 -0.04 7.75 8.09 2lh3A1 ALA 64 H 0.41 0.67 -0.04 -0.55 8.40 8.89 2lh3A1 ALA 64 HA 0.18 -0.02 0.36 -0.75 4.34 4.11 2lh3A1 ALA 64 HB3 0.33 0.01 0.13 -0.04 1.41 1.84 2lh3A1 GLY 65 H 0.18 0.51 -0.38 -0.55 8.43 8.19 2lh3A1 GLY 65 HA2 0.37 -0.01 0.34 -0.51 4.01 4.20 2lh3A1 GLY 65 HA3 0.20 0.11 0.31 -0.51 4.01 4.12 2lh3A1 LYS 66 H 0.13 0.50 -0.10 -0.55 8.42 8.39 2lh3A1 LYS 66 HA 0.14 0.00 0.41 -0.75 4.32 4.12 2lh3A1 LYS 66 HB2 0.02 0.25 0.20 -0.04 1.87 2.30 2lh3A1 LYS 66 HB3 0.05 -0.09 0.02 -0.04 1.79 1.73 2lh3A1 LYS 66 HG2 0.08 -0.09 0.04 -0.04 1.46 1.45 2lh3A1 LYS 66 HG3 0.09 0.20 0.13 -0.04 1.46 1.84 2lh3A1 LYS 66 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.61 2lh3A1 LYS 66 HD3 0.07 -0.01 -0.12 -0.04 1.68 1.58 2lh3A1 LYS 66 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 2lh3A1 LYS 66 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 2lh3A1 VAL 67 H 0.06 0.39 -0.28 -0.55 8.24 7.86 2lh3A1 VAL 67 HA 0.01 0.00 0.40 -0.75 4.13 3.79 2lh3A1 VAL 67 HB -0.06 0.19 0.14 -0.04 2.12 2.36 2lh3A1 VAL 67 HG13 -0.22 -0.02 -0.10 -0.04 0.97 0.59 2lh3A1 VAL 67 HG23 -0.02 0.07 -0.03 -0.04 0.95 0.93 2lh3A1 PHE 68 H 0.35 0.51 -0.12 -0.55 8.34 8.53 2lh3A1 PHE 68 HA 0.01 0.01 0.34 -0.75 4.62 4.22 2lh3A1 PHE 68 HB2 -0.24 0.14 0.13 -0.04 3.15 3.13 2lh3A1 PHE 68 HB3 -0.18 -0.04 0.03 -0.04 3.06 2.83 2lh3A1 PHE 68 HD2 -0.48 0.14 0.04 -0.04 7.28 6.95 2lh3A1 PHE 68 HE2 -0.89 0.00 -0.00 -0.04 7.38 6.45 2lh3A1 PHE 68 HZ -0.13 0.02 -0.02 -0.04 7.32 7.15 2lh3A1 LYS 69 H 0.33 0.50 -0.23 -0.55 8.42 8.47 2lh3A1 LYS 69 HA 0.01 0.02 0.38 -0.75 4.32 3.98 2lh3A1 LYS 69 HB2 0.42 0.13 0.11 -0.04 1.87 2.49 2lh3A1 LYS 69 HB3 0.17 0.07 0.12 -0.04 1.79 2.11 2lh3A1 LYS 69 HG2 -0.06 -0.08 -0.01 -0.04 1.46 1.26 2lh3A1 LYS 69 HG3 0.23 -0.00 0.03 -0.04 1.46 1.68 2lh3A1 LYS 69 HD2 0.12 -0.03 -0.02 -0.04 1.69 1.71 2lh3A1 LYS 69 HD3 0.23 0.02 -0.02 -0.04 1.68 1.88 2lh3A1 LYS 69 HE2 0.11 0.08 0.00 -0.04 2.99 3.14 2lh3A1 LYS 69 HE3 0.04 -0.04 -0.10 -0.04 2.99 2.85 2lh3A1 LEU 70 H 0.07 0.49 -0.16 -0.55 8.37 8.22 2lh3A1 LEU 70 HA -0.06 0.01 0.39 -0.75 4.35 3.94 2lh3A1 LEU 70 HB2 -0.00 0.21 0.15 -0.04 1.64 1.96 2lh3A1 LEU 70 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.52 2lh3A1 LEU 70 HG 0.04 0.35 0.10 -0.04 1.64 2.09 2lh3A1 LEU 70 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2lh3A1 LEU 70 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.78 2lh3A1 VAL 71 H 0.02 0.40 -0.24 -0.55 8.24 7.86 2lh3A1 VAL 71 HA -0.07 0.04 0.45 -0.75 4.13 3.79 2lh3A1 VAL 71 HB 0.28 0.10 0.11 -0.04 2.12 2.57 2lh3A1 VAL 71 HG13 0.22 -0.01 -0.16 -0.04 0.97 0.98 2lh3A1 VAL 71 HG23 0.03 0.05 0.00 -0.04 0.95 1.00 2lh3A1 TYR 72 H -0.02 0.56 -0.15 -0.55 8.29 8.13 2lh3A1 TYR 72 HA -0.57 -0.00 0.38 -0.75 4.56 3.61 2lh3A1 TYR 72 HB2 -0.43 -0.01 0.07 -0.04 3.06 2.65 2lh3A1 TYR 72 HB3 -0.88 0.20 0.18 -0.04 2.98 2.44 2lh3A1 TYR 72 HD2 -0.83 0.04 -0.07 -0.04 7.15 6.24 2lh3A1 TYR 72 HE2 -0.36 -0.04 -0.05 -0.04 6.85 6.37 2lh3A1 GLU 73 H -0.36 0.58 -0.11 -0.55 8.60 8.17 2lh3A1 GLU 73 HA -0.87 0.01 0.42 -0.75 4.29 3.10 2lh3A1 GLU 73 HB2 -0.23 0.12 0.18 -0.04 2.09 2.11 2lh3A1 GLU 73 HB3 -0.26 -0.07 0.07 -0.04 1.99 1.69 2lh3A1 GLU 73 HG2 -0.36 -0.06 0.04 -0.04 2.34 1.92 2lh3A1 GLU 73 HG3 -0.27 0.25 0.09 -0.04 2.34 2.37 2lh3A1 ALA 74 H -0.27 0.45 -0.29 -0.55 8.40 7.75 2lh3A1 ALA 74 HA -0.19 -0.03 0.35 -0.75 4.34 3.71 2lh3A1 ALA 74 HB3 -0.15 0.07 0.12 -0.04 1.41 1.41 2lh3A1 ALA 75 H -0.34 0.48 -0.17 -0.55 8.40 7.82 2lh3A1 ALA 75 HA -0.20 -0.00 0.36 -0.75 4.34 3.74 2lh3A1 ALA 75 HB3 -0.34 0.03 0.08 -0.04 1.41 1.13 2lh3A1 ILE 76 H -0.42 0.47 -0.19 -0.55 8.25 7.57 2lh3A1 ILE 76 HA -0.18 0.04 0.55 -0.75 4.18 3.84 2lh3A1 ILE 76 HB -0.38 0.11 0.16 -0.04 1.89 1.74 2lh3A1 ILE 76 HG12 -0.67 0.27 0.08 -0.04 1.49 1.13 2lh3A1 ILE 76 HG13 -0.50 -0.03 0.01 -0.04 1.21 0.65 2lh3A1 ILE 76 HG23 -0.14 -0.02 -0.08 -0.04 0.93 0.65 2lh3A1 ILE 76 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.70 2lh3A1 GLN 77 H -0.25 0.54 -0.02 -0.55 8.47 8.19 2lh3A1 GLN 77 HA -0.13 -0.02 0.39 -0.75 4.36 3.86 2lh3A1 GLN 77 HB2 -0.18 0.06 0.16 -0.04 2.15 2.15 2lh3A1 GLN 77 HB3 -0.15 0.07 0.23 -0.04 2.02 2.12 2lh3A1 GLN 77 HG2 -0.10 0.25 0.13 -0.04 2.40 2.65 2lh3A1 GLN 77 HG3 -0.10 -0.06 0.12 -0.04 2.39 2.31 2lh3A1 GLN 77 HE21 -0.08 -0.01 0.03 -0.04 6.97 6.87 2lh3A1 GLN 77 HE22 -0.08 0.02 0.03 -0.04 7.69 7.62 2lh3A1 LEU 78 H -0.15 0.47 -0.34 -0.55 8.37 7.80 2lh3A1 LEU 78 HA -0.08 -0.07 0.11 -0.75 4.35 3.56 2lh3A1 LEU 78 HB2 -0.12 0.11 0.09 -0.04 1.64 1.67 2lh3A1 LEU 78 HB3 -0.08 0.06 -0.06 -0.04 1.64 1.52 2lh3A1 LEU 78 HG -0.11 0.06 -0.23 -0.04 1.64 1.33 2lh3A1 LEU 78 HD13 -0.09 -0.04 -0.20 -0.04 0.93 0.56 2lh3A1 LEU 78 HD23 -0.06 -0.02 -0.21 -0.04 0.89 0.55 2lh3A1 GLU 79 H -0.11 0.41 -0.14 -0.55 8.60 8.21 2lh3A1 GLU 79 HA -0.06 0.21 0.49 -0.75 4.29 4.17 2lh3A1 GLU 79 HB2 -0.08 -0.03 0.12 -0.04 2.09 2.06 2lh3A1 GLU 79 HB3 -0.07 0.02 0.15 -0.04 1.99 2.05 2lh3A1 GLU 79 HG2 -0.04 0.16 -0.07 -0.04 2.34 2.35 2lh3A1 GLU 79 HG3 -0.04 -0.07 -0.34 -0.04 2.34 1.85 2lh3A1 VAL 80 H -0.08 0.60 -0.00 -0.55 8.24 8.21 2lh3A1 VAL 80 HA -0.04 0.02 0.51 -0.75 4.13 3.86 2lh3A1 VAL 80 HB -0.07 0.05 0.13 -0.04 2.12 2.18 2lh3A1 VAL 80 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.69 2lh3A1 VAL 80 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2lh3A1 THR 81 H -0.07 0.55 0.13 -0.55 8.28 8.34 2lh3A1 THR 81 HA -0.04 0.16 0.83 -0.75 4.39 4.58 2lh3A1 THR 81 HB -0.05 -0.04 0.05 -0.04 4.32 4.24 2lh3A1 THR 81 HG23 -0.06 -0.02 0.01 -0.04 1.22 1.12 2lh3A1 GLY 82 H -0.06 0.26 -0.03 -0.55 8.43 8.05 2lh3A1 GLY 82 HA2 -0.05 0.22 0.38 -0.51 4.01 4.06 2lh3A1 GLY 82 HA3 -0.04 0.06 0.61 -0.51 4.01 4.14 2lh3A1 VAL 83 H -0.06 0.12 -0.25 -0.55 8.24 7.50 2lh3A1 VAL 83 HA -0.06 0.19 0.71 -0.75 4.13 4.22 2lh3A1 VAL 83 HB -0.05 0.00 -0.15 -0.04 2.12 1.88 2lh3A1 VAL 83 HG13 -0.04 0.02 -0.26 -0.04 0.97 0.64 2lh3A1 VAL 83 HG23 -0.05 -0.03 -0.35 -0.04 0.95 0.48 2lh3A1 VAL 84 H -0.07 0.17 0.04 -0.55 8.24 7.83 2lh3A1 VAL 84 HA -0.09 0.12 0.81 -0.75 4.13 4.22 2lh3A1 VAL 84 HB -0.08 0.02 0.06 -0.04 2.12 2.09 2lh3A1 VAL 84 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 2lh3A1 VAL 84 HG23 -0.10 0.00 -0.13 -0.04 0.95 0.69 2lh3A1 VAL 85 H -0.08 0.15 0.05 -0.55 8.24 7.82 2lh3A1 VAL 85 HA -0.05 0.12 0.66 -0.75 4.13 4.10 2lh3A1 VAL 85 HB -0.06 -0.04 0.10 -0.04 2.12 2.09 2lh3A1 VAL 85 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 2lh3A1 VAL 85 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.82 2lh3A1 THR 86 H -0.04 0.19 0.12 -0.55 8.28 8.00 2lh3A1 THR 86 HA -0.04 0.01 0.56 -0.75 4.39 4.17 2lh3A1 THR 86 HB -0.03 0.00 0.16 -0.04 4.32 4.41 2lh3A1 THR 86 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.06 2lh3A1 ASP 87 H -0.03 0.07 0.18 -0.55 8.40 8.08 2lh3A1 ASP 87 HA -0.02 0.31 0.79 -0.75 4.63 4.96 2lh3A1 ASP 87 HB2 -0.01 -0.05 0.19 -0.04 2.71 2.80 2lh3A1 ASP 87 HB3 -0.02 0.14 -0.07 -0.04 2.70 2.71 2lh3A1 ALA 88 H -0.00 0.23 0.15 -0.55 8.40 8.22 2lh3A1 ALA 88 HA 0.00 0.12 0.37 -0.75 4.34 4.08 2lh3A1 ALA 88 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2lh3A1 THR 89 H 0.00 0.08 -0.12 -0.55 8.28 7.69 2lh3A1 THR 89 HA 0.02 0.15 0.41 -0.75 4.39 4.22 2lh3A1 THR 89 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 2lh3A1 THR 89 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2lh3A1 LEU 90 H 0.00 0.11 -0.23 -0.55 8.37 7.71 2lh3A1 LEU 90 HA 0.03 0.08 0.38 -0.75 4.35 4.08 2lh3A1 LEU 90 HB2 -0.01 0.03 0.11 -0.04 1.64 1.72 2lh3A1 LEU 90 HB3 -0.01 0.05 0.01 -0.04 1.64 1.66 2lh3A1 LEU 90 HG -0.02 -0.11 0.08 -0.04 1.64 1.55 2lh3A1 LEU 90 HD13 -0.05 0.03 -0.00 -0.04 0.93 0.86 2lh3A1 LEU 90 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 2lh3A1 LYS 91 H 0.01 0.36 -0.26 -0.55 8.42 7.98 2lh3A1 LYS 91 HA 0.02 0.09 0.48 -0.75 4.32 4.16 2lh3A1 LYS 91 HB2 0.01 0.11 0.10 -0.04 1.87 2.06 2lh3A1 LYS 91 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 2lh3A1 LYS 91 HG2 -0.00 -0.03 -0.06 -0.04 1.46 1.33 2lh3A1 LYS 91 HG3 -0.00 0.31 -0.06 -0.04 1.46 1.67 2lh3A1 LYS 91 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.53 2lh3A1 LYS 91 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 2lh3A1 LYS 91 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.88 2lh3A1 LYS 91 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.84 2lh3A1 ASN 92 H 0.03 0.47 -0.13 -0.55 8.53 8.34 2lh3A1 ASN 92 HA 0.03 0.05 0.43 -0.75 4.76 4.51 2lh3A1 ASN 92 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 2lh3A1 ASN 92 HB3 0.03 0.05 0.18 -0.04 2.79 3.00 2lh3A1 ASN 92 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 2lh3A1 ASN 92 HD22 0.03 0.03 -0.13 -0.04 7.74 7.62 2lh3A1 LEU 93 H 0.06 0.48 -0.23 -0.55 8.37 8.14 2lh3A1 LEU 93 HA 0.07 -0.01 0.30 -0.75 4.35 3.95 2lh3A1 LEU 93 HB2 0.09 0.13 0.19 -0.04 1.64 2.02 2lh3A1 LEU 93 HB3 0.23 -0.03 -0.06 -0.04 1.64 1.73 2lh3A1 LEU 93 HG 0.07 0.07 -0.01 -0.04 1.64 1.74 2lh3A1 LEU 93 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.91 2lh3A1 LEU 93 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 2lh3A1 GLY 94 H 0.10 0.41 -0.23 -0.55 8.43 8.17 2lh3A1 GLY 94 HA2 0.19 -0.01 0.17 -0.51 4.01 3.86 2lh3A1 GLY 94 HA3 0.09 0.09 0.03 -0.51 4.01 3.71 2lh3A1 SER 95 H 0.06 0.36 -0.37 -0.55 8.46 7.97 2lh3A1 SER 95 HA 0.04 0.05 0.44 -0.75 4.49 4.27 2lh3A1 SER 95 HB2 0.03 -0.00 0.13 -0.04 3.95 4.06 2lh3A1 SER 95 HB3 0.02 0.17 0.21 -0.04 3.93 4.29 2lh3A1 VAL 96 H 0.01 0.53 0.03 -0.55 8.24 8.27 2lh3A1 VAL 96 HA -0.02 0.06 0.48 -0.75 4.13 3.89 2lh3A1 VAL 96 HB -0.02 -0.02 0.10 -0.04 2.12 2.13 2lh3A1 VAL 96 HG13 -0.07 0.15 0.06 -0.04 0.97 1.07 2lh3A1 VAL 96 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.76 2lh3A1 HIS 97 H 0.04 0.47 -0.32 -0.55 8.41 8.05 2lh3A1 HIS 97 HA -0.00 -0.02 0.23 -0.75 4.63 4.09 2lh3A1 HIS 97 HB2 0.09 0.15 0.06 -0.04 3.26 3.52 2lh3A1 HIS 97 HB3 0.07 -0.06 -0.05 -0.04 3.20 3.13 2lh3A1 HIS 97 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.82 2lh3A1 HIS 97 HE1 0.09 -0.08 -0.07 -0.04 7.75 7.64 2lh3A1 VAL 98 H 0.10 0.39 -0.15 -0.55 8.24 8.04 2lh3A1 VAL 98 HA 0.07 0.09 0.54 -0.75 4.13 4.07 2lh3A1 VAL 98 HB 0.05 0.15 0.16 -0.04 2.12 2.43 2lh3A1 VAL 98 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.88 2lh3A1 VAL 98 HG23 0.08 0.08 0.02 -0.04 0.95 1.08 2lh3A1 SER 99 H 0.01 0.53 -0.11 -0.55 8.46 8.35 2lh3A1 SER 99 HA -0.00 -0.02 0.33 -0.75 4.49 4.04 2lh3A1 SER 99 HB2 -0.02 0.12 0.11 -0.04 3.95 4.11 2lh3A1 SER 99 HB3 -0.01 -0.09 0.07 -0.04 3.93 3.86 2lh3A1 LYS 100 H -0.03 0.28 -0.50 -0.55 8.42 7.62 2lh3A1 LYS 100 HA -0.07 0.15 0.73 -0.75 4.32 4.38 2lh3A1 LYS 100 HB2 -0.10 0.05 0.08 -0.04 1.87 1.86 2lh3A1 LYS 100 HB3 -0.19 -0.04 0.11 -0.04 1.79 1.63 2lh3A1 LYS 100 HG2 -0.08 0.17 0.02 -0.04 1.46 1.53 2lh3A1 LYS 100 HG3 -0.13 -0.13 -0.01 -0.04 1.46 1.15 2lh3A1 LYS 100 HD2 -0.14 0.10 0.11 -0.04 1.69 1.72 2lh3A1 LYS 100 HD3 -0.07 0.09 -0.05 -0.04 1.68 1.61 2lh3A1 LYS 100 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2lh3A1 LYS 100 HE3 -0.05 -0.09 0.03 -0.04 2.99 2.83 2lh3A1 GLY 101 H -0.01 0.56 -0.23 -0.55 8.43 8.20 2lh3A1 GLY 101 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 2lh3A1 GLY 101 HA3 -0.01 0.06 0.57 -0.51 4.01 4.11 2lh3A1 VAL 102 H 0.01 0.49 -0.01 -0.55 8.24 8.19 2lh3A1 VAL 102 HA -0.01 0.03 0.57 -0.75 4.13 3.96 2lh3A1 VAL 102 HB 0.14 -0.02 -0.01 -0.04 2.12 2.19 2lh3A1 VAL 102 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 2lh3A1 VAL 102 HG23 -0.10 0.01 -0.06 -0.04 0.95 0.76 2lh3A1 ALA 103 H 0.95 0.09 0.16 -0.55 8.40 9.05 2lh3A1 ALA 103 HA 0.18 0.26 0.75 -0.75 4.34 4.78 2lh3A1 ALA 103 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2lh3A1 ASP 104 H 0.13 0.25 0.14 -0.55 8.40 8.36 2lh3A1 ASP 104 HA 0.35 0.08 0.41 -0.75 4.63 4.71 2lh3A1 ASP 104 HB2 0.05 0.00 0.04 -0.04 2.71 2.76 2lh3A1 ASP 104 HB3 0.04 0.03 -0.01 -0.04 2.70 2.71 2lh3A1 ALA 105 H 0.06 0.11 -0.24 -0.55 8.40 7.78 2lh3A1 ALA 105 HA 0.08 0.17 0.54 -0.75 4.34 4.37 2lh3A1 ALA 105 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 2lh3A1 HIS 106 H 0.16 0.32 -0.42 -0.55 8.41 7.92 2lh3A1 HIS 106 HA 0.02 0.11 0.41 -0.75 4.63 4.41 2lh3A1 HIS 106 HB2 -0.04 0.36 0.13 -0.04 3.26 3.68 2lh3A1 HIS 106 HB3 -0.10 -0.03 -0.04 -0.04 3.20 2.99 2lh3A1 HIS 106 HD2 0.01 0.00 -0.00 -0.04 6.97 6.94 2lh3A1 HIS 106 HE1 -0.01 0.28 0.09 -0.04 7.75 8.06 2lh3A1 PHE 107 H 0.42 0.26 -0.32 -0.55 8.34 8.15 2lh3A1 PHE 107 HA 0.17 -0.03 0.36 -0.75 4.62 4.36 2lh3A1 PHE 107 HB2 0.09 0.21 0.12 -0.04 3.15 3.53 2lh3A1 PHE 107 HB3 0.22 -0.06 -0.01 -0.04 3.06 3.17 2lh3A1 PHE 107 HD2 0.04 -0.02 0.06 -0.04 7.28 7.32 2lh3A1 PHE 107 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.11 2lh3A1 PHE 107 HZ -0.23 0.03 -0.16 -0.04 7.32 6.92 2lh3A1 PRO 108 HA 0.07 0.01 0.41 -0.51 4.44 4.43 2lh3A1 PRO 108 HB2 0.04 0.07 -0.05 -0.04 2.28 2.31 2lh3A1 PRO 108 HB3 0.05 0.00 0.09 -0.04 2.02 2.13 2lh3A1 PRO 108 HG2 0.07 0.10 0.04 -0.04 2.03 2.20 2lh3A1 PRO 108 HG3 0.09 0.02 0.04 -0.04 2.03 2.13 2lh3A1 PRO 108 HD2 0.15 0.26 -0.25 -0.04 3.68 3.79 2lh3A1 PRO 108 HD3 0.21 0.17 0.08 -0.04 3.65 4.07 2lh3A1 VAL 109 H 0.07 0.38 -0.43 -0.55 8.24 7.72 2lh3A1 VAL 109 HA 0.00 0.05 0.36 -0.75 4.13 3.79 2lh3A1 VAL 109 HB 0.06 0.25 0.23 -0.04 2.12 2.61 2lh3A1 VAL 109 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2lh3A1 VAL 109 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 2lh3A1 VAL 110 H 0.02 0.30 -0.01 -0.55 8.24 8.01 2lh3A1 VAL 110 HA 0.01 0.06 0.34 -0.75 4.13 3.78 2lh3A1 VAL 110 HB 0.07 0.06 0.11 -0.04 2.12 2.32 2lh3A1 VAL 110 HG13 0.28 -0.01 -0.04 -0.04 0.97 1.16 2lh3A1 VAL 110 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 2lh3A1 LYS 111 H -0.12 0.44 -0.33 -0.55 8.42 7.85 2lh3A1 LYS 111 HA -1.07 -0.01 0.25 -0.75 4.32 2.73 2lh3A1 LYS 111 HB2 -0.49 0.04 0.05 -0.04 1.87 1.42 2lh3A1 LYS 111 HB3 -0.17 0.12 0.17 -0.04 1.79 1.87 2lh3A1 LYS 111 HG2 -0.15 -0.02 -0.28 -0.04 1.46 0.97 2lh3A1 LYS 111 HG3 -0.39 -0.04 -0.03 -0.04 1.46 0.96 2lh3A1 LYS 111 HD2 0.11 -0.01 -0.05 -0.04 1.69 1.69 2lh3A1 LYS 111 HD3 0.01 0.03 -0.03 -0.04 1.68 1.64 2lh3A1 LYS 111 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.96 2lh3A1 LYS 111 HE3 0.10 0.01 0.02 -0.04 2.99 3.08 2lh3A1 GLU 112 H -0.10 0.66 0.05 -0.55 8.60 8.67 2lh3A1 GLU 112 HA -0.06 -0.00 0.43 -0.75 4.29 3.89 2lh3A1 GLU 112 HB2 -0.04 0.15 0.16 -0.04 2.09 2.32 2lh3A1 GLU 112 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.93 2lh3A1 GLU 112 HG2 -0.03 0.17 0.14 -0.04 2.34 2.58 2lh3A1 GLU 112 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 2lh3A1 ALA 113 H -0.07 0.39 -0.38 -0.55 8.40 7.80 2lh3A1 ALA 113 HA -0.03 0.02 0.22 -0.75 4.34 3.79 2lh3A1 ALA 113 HB3 -0.14 0.04 0.01 -0.04 1.41 1.27 2lh3A1 ILE 114 H -0.05 0.52 -0.17 -0.55 8.25 8.00 2lh3A1 ILE 114 HA 0.17 0.01 0.38 -0.75 4.18 3.98 2lh3A1 ILE 114 HB -0.25 0.13 0.15 -0.04 1.89 1.88 2lh3A1 ILE 114 HG12 -0.83 -0.06 -0.02 -0.04 1.49 0.53 2lh3A1 ILE 114 HG13 -0.03 0.24 0.05 -0.04 1.21 1.44 2lh3A1 ILE 114 HG23 -0.26 -0.02 -0.12 -0.04 0.93 0.48 2lh3A1 ILE 114 HD13 -0.30 -0.03 -0.08 -0.04 0.88 0.43 2lh3A1 LEU 115 H -0.09 0.66 0.00 -0.55 8.37 8.39 2lh3A1 LEU 115 HA -0.09 -0.03 0.32 -0.75 4.35 3.80 2lh3A1 LEU 115 HB2 -0.02 0.08 0.14 -0.04 1.64 1.81 2lh3A1 LEU 115 HB3 0.06 -0.06 0.01 -0.04 1.64 1.61 2lh3A1 LEU 115 HG -0.03 0.11 0.03 -0.04 1.64 1.71 2lh3A1 LEU 115 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2lh3A1 LEU 115 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.89 2lh3A1 LYS 116 H -0.03 0.68 -0.07 -0.55 8.42 8.44 2lh3A1 LYS 116 HA -0.07 0.02 0.38 -0.75 4.32 3.89 2lh3A1 LYS 116 HB2 -0.02 0.13 0.11 -0.04 1.87 2.05 2lh3A1 LYS 116 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.65 2lh3A1 LYS 116 HG2 -0.06 -0.06 0.01 -0.04 1.46 1.30 2lh3A1 LYS 116 HG3 -0.04 0.05 0.06 -0.04 1.46 1.49 2lh3A1 LYS 116 HD2 -0.04 0.02 -0.14 -0.04 1.69 1.49 2lh3A1 LYS 116 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2lh3A1 LYS 116 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 2lh3A1 LYS 116 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2lh3A1 THR 117 H 0.04 0.48 -0.16 -0.55 8.28 8.09 2lh3A1 THR 117 HA 0.03 0.01 0.31 -0.75 4.39 3.99 2lh3A1 THR 117 HB 0.25 0.06 0.23 -0.04 4.32 4.82 2lh3A1 THR 117 HG23 0.08 -0.02 -0.02 -0.04 1.22 1.22 2lh3A1 ILE 118 H -0.13 0.76 -0.07 -0.55 8.25 8.26 2lh3A1 ILE 118 HA -0.19 -0.02 0.30 -0.75 4.18 3.52 2lh3A1 ILE 118 HB -0.42 0.10 0.11 -0.04 1.89 1.64 2lh3A1 ILE 118 HG12 -0.47 0.13 0.06 -0.04 1.49 1.17 2lh3A1 ILE 118 HG13 -2.02 -0.05 -0.03 -0.04 1.21 -0.92 2lh3A1 ILE 118 HG23 -0.37 -0.02 -0.11 -0.04 0.93 0.39 2lh3A1 ILE 118 HD13 -0.38 -0.02 -0.07 -0.04 0.88 0.37 2lh3A1 LYS 119 H -0.08 0.49 -0.25 -0.55 8.42 8.03 2lh3A1 LYS 119 HA 0.03 -0.05 0.24 -0.75 4.32 3.79 2lh3A1 LYS 119 HB2 -0.18 0.08 0.14 -0.04 1.87 1.86 2lh3A1 LYS 119 HB3 -0.20 0.12 0.16 -0.04 1.79 1.82 2lh3A1 LYS 119 HG2 -0.48 -0.00 -0.02 -0.04 1.46 0.92 2lh3A1 LYS 119 HG3 -1.48 -0.07 0.05 -0.04 1.46 -0.08 2lh3A1 LYS 119 HD2 -0.41 0.02 -0.03 -0.04 1.69 1.23 2lh3A1 LYS 119 HD3 -0.89 -0.04 -0.03 -0.04 1.68 0.68 2lh3A1 LYS 119 HE2 -1.16 -0.06 -0.03 -0.04 2.99 1.71 2lh3A1 LYS 119 HE3 -0.31 0.07 -0.04 -0.04 2.99 2.66 2lh3A1 GLU 120 H -0.08 0.44 -0.21 -0.55 8.60 8.21 2lh3A1 GLU 120 HA -0.06 -0.00 0.35 -0.75 4.29 3.82 2lh3A1 GLU 120 HB2 -0.04 0.12 0.15 -0.04 2.09 2.28 2lh3A1 GLU 120 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.89 2lh3A1 GLU 120 HG2 -0.05 -0.07 -0.01 -0.04 2.34 2.17 2lh3A1 GLU 120 HG3 -0.06 0.27 0.06 -0.04 2.34 2.56 2lh3A1 VAL 121 H -0.11 0.49 0.02 -0.55 8.24 8.09 2lh3A1 VAL 121 HA -0.14 0.01 0.35 -0.75 4.13 3.59 2lh3A1 VAL 121 HB -0.14 0.02 0.14 -0.04 2.12 2.10 2lh3A1 VAL 121 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.62 2lh3A1 VAL 121 HG23 -0.66 0.04 -0.04 -0.04 0.95 0.25 2lh3A1 VAL 122 H 0.03 0.60 -0.09 -0.55 8.24 8.24 2lh3A1 VAL 122 HA 0.06 0.09 0.45 -0.75 4.13 3.99 2lh3A1 VAL 122 HB 0.14 -0.11 -0.03 -0.04 2.12 2.08 2lh3A1 VAL 122 HG13 0.13 0.00 -0.02 -0.04 0.97 1.04 2lh3A1 VAL 122 HG23 0.28 0.07 -0.14 -0.04 0.95 1.11 2lh3A1 GLY 123 H 0.04 0.32 -0.25 -0.55 8.43 8.00 2lh3A1 GLY 123 HA2 0.01 0.15 0.32 -0.51 4.01 3.98 2lh3A1 GLY 123 HA3 0.04 0.02 0.40 -0.51 4.01 3.95 2lh3A1 ALA 124 H 0.06 0.17 0.22 -0.55 8.40 8.30 2lh3A1 ALA 124 HA 0.11 0.05 0.36 -0.75 4.34 4.11 2lh3A1 ALA 124 HB3 0.06 0.00 0.12 -0.04 1.41 1.55 2lh3A1 LYS 125 H 0.12 0.41 -0.50 -0.55 8.42 7.89 2lh3A1 LYS 125 HA 0.08 0.13 0.64 -0.75 4.32 4.41 2lh3A1 LYS 125 HB2 0.10 0.15 -0.06 -0.04 1.87 2.02 2lh3A1 LYS 125 HB3 0.07 -0.09 0.08 -0.04 1.79 1.81 2lh3A1 LYS 125 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.44 2lh3A1 LYS 125 HG3 0.06 0.03 0.02 -0.04 1.46 1.54 2lh3A1 LYS 125 HD2 0.05 -0.06 0.00 -0.04 1.69 1.65 2lh3A1 LYS 125 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.66 2lh3A1 LYS 125 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.99 2lh3A1 LYS 125 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.94 2lh3A1 TRP 126 H 0.30 0.31 -0.40 -0.55 7.97 7.64 2lh3A1 TRP 126 HA 0.05 -0.05 0.35 -0.75 4.62 4.22 2lh3A1 TRP 126 HB2 0.01 0.30 0.11 -0.04 3.23 3.62 2lh3A1 TRP 126 HB3 0.02 -0.04 0.04 -0.04 3.23 3.21 2lh3A1 TRP 126 HD1 0.01 0.04 -0.07 -0.04 7.22 7.16 2lh3A1 TRP 126 HE1 0.01 -0.00 -0.04 -0.04 10.20 10.12 2lh3A1 TRP 126 HE3 0.02 0.03 -0.25 -0.04 7.59 7.34 2lh3A1 TRP 126 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 2lh3A1 TRP 126 HZ3 0.02 -0.03 -0.14 -0.04 7.13 6.94 2lh3A1 TRP 126 HH2 0.02 -0.02 -0.08 -0.04 7.19 7.07 2lh3A1 SER 127 H -0.74 0.17 0.25 -0.55 8.46 7.59 2lh3A1 SER 127 HA -0.24 0.29 0.63 -0.75 4.49 4.42 2lh3A1 SER 127 HB2 -0.14 -0.14 0.17 -0.04 3.95 3.80 2lh3A1 SER 127 HB3 -0.10 0.27 -0.04 -0.04 3.93 4.03 2lh3A1 GLU 128 H -0.23 0.26 0.17 -0.55 8.60 8.25 2lh3A1 GLU 128 HA -0.41 0.16 0.49 -0.75 4.29 3.78 2lh3A1 GLU 128 HB2 -0.09 -0.02 0.16 -0.04 2.09 2.10 2lh3A1 GLU 128 HB3 -0.07 0.06 0.03 -0.04 1.99 1.97 2lh3A1 GLU 128 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2lh3A1 GLU 128 HG3 -0.03 0.01 0.07 -0.04 2.34 2.35 2lh3A1 GLU 129 H -0.15 0.13 -0.02 -0.55 8.60 8.01 2lh3A1 GLU 129 HA -0.08 0.11 0.34 -0.75 4.29 3.91 2lh3A1 GLU 129 HB2 -0.06 0.05 0.10 -0.04 2.09 2.13 2lh3A1 GLU 129 HB3 -0.08 0.04 0.03 -0.04 1.99 1.93 2lh3A1 GLU 129 HG2 -0.04 0.04 -0.08 -0.04 2.34 2.23 2lh3A1 GLU 129 HG3 -0.04 -0.03 -0.05 -0.04 2.34 2.17 2lh3A1 LEU 130 H -0.25 0.08 -0.42 -0.55 8.37 7.23 2lh3A1 LEU 130 HA -0.01 0.06 0.43 -0.75 4.35 4.08 2lh3A1 LEU 130 HB2 -0.09 0.03 0.08 -0.04 1.64 1.62 2lh3A1 LEU 130 HB3 -0.41 0.05 0.17 -0.04 1.64 1.41 2lh3A1 LEU 130 HG 0.22 -0.02 -0.30 -0.04 1.64 1.51 2lh3A1 LEU 130 HD13 0.29 -0.01 -0.09 -0.04 0.93 1.08 2lh3A1 LEU 130 HD23 0.10 0.03 -0.08 -0.04 0.89 0.90 2lh3A1 ASN 131 H -0.42 0.48 -0.06 -0.55 8.53 7.99 2lh3A1 ASN 131 HA 0.16 0.05 0.37 -0.75 4.76 4.59 2lh3A1 ASN 131 HB2 -0.34 0.05 0.13 -0.04 2.88 2.67 2lh3A1 ASN 131 HB3 -0.13 0.10 0.20 -0.04 2.79 2.91 2lh3A1 ASN 131 HD21 0.26 -0.00 -0.01 -0.04 7.03 7.24 2lh3A1 ASN 131 HD22 0.48 0.02 0.04 -0.04 7.74 8.24 2lh3A1 SER 132 H -0.08 0.57 -0.11 -0.55 8.46 8.30 2lh3A1 SER 132 HA 0.04 0.04 0.37 -0.75 4.49 4.19 2lh3A1 SER 132 HB2 -0.00 0.00 0.05 -0.04 3.95 3.95 2lh3A1 SER 132 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 2lh3A1 ALA 133 H 0.00 0.40 -0.24 -0.55 8.40 8.02 2lh3A1 ALA 133 HA -0.03 -0.01 0.32 -0.75 4.34 3.87 2lh3A1 ALA 133 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2lh3A1 TRP 134 H 0.30 0.62 -0.09 -0.55 7.97 8.25 2lh3A1 TRP 134 HA 0.06 0.00 0.35 -0.75 4.62 4.28 2lh3A1 TRP 134 HB2 0.09 0.11 0.07 -0.04 3.23 3.45 2lh3A1 TRP 134 HB3 0.08 -0.05 -0.08 -0.04 3.23 3.14 2lh3A1 TRP 134 HD1 0.07 0.15 -0.03 -0.04 7.22 7.37 2lh3A1 TRP 134 HE1 0.14 0.01 -0.02 -0.04 10.20 10.28 2lh3A1 TRP 134 HE3 0.07 -0.04 -0.04 -0.04 7.59 7.54 2lh3A1 TRP 134 HZ2 0.29 0.02 -0.14 -0.04 7.44 7.56 2lh3A1 TRP 134 HZ3 0.06 -0.02 -0.04 -0.04 7.13 7.09 2lh3A1 TRP 134 HH2 0.40 0.03 -0.03 -0.04 7.19 7.54 2lh3A1 THR 135 H 0.21 0.45 -0.24 -0.55 8.28 8.15 2lh3A1 THR 135 HA 0.19 0.03 0.47 -0.75 4.39 4.32 2lh3A1 THR 135 HB 0.10 0.10 0.21 -0.04 4.32 4.69 2lh3A1 THR 135 HG23 0.09 -0.02 -0.07 -0.04 1.22 1.17 2lh3A1 ILE 136 H 0.07 0.57 -0.06 -0.55 8.25 8.28 2lh3A1 ILE 136 HA 0.03 0.01 0.30 -0.75 4.18 3.78 2lh3A1 ILE 136 HB -0.01 0.12 0.12 -0.04 1.89 2.07 2lh3A1 ILE 136 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 2lh3A1 ILE 136 HG13 0.02 0.28 0.11 -0.04 1.21 1.57 2lh3A1 ILE 136 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.73 2lh3A1 ILE 136 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.66 2lh3A1 ALA 137 H -0.01 0.51 -0.16 -0.55 8.40 8.19 2lh3A1 ALA 137 HA -0.08 0.01 0.22 -0.75 4.34 3.74 2lh3A1 ALA 137 HB3 -0.19 0.04 0.09 -0.04 1.41 1.31 2lh3A1 TYR 138 H 0.20 0.58 -0.24 -0.55 8.29 8.28 2lh3A1 TYR 138 HA 0.04 -0.01 0.48 -0.75 4.56 4.32 2lh3A1 TYR 138 HB2 0.15 0.08 0.12 -0.04 3.06 3.37 2lh3A1 TYR 138 HB3 0.09 0.07 0.15 -0.04 2.98 3.25 2lh3A1 TYR 138 HD2 0.04 0.03 -0.16 -0.04 7.15 7.02 2lh3A1 TYR 138 HE2 0.08 0.01 -0.12 -0.04 6.85 6.77 2lh3A1 ASP 139 H 0.19 0.65 0.04 -0.55 8.40 8.73 2lh3A1 ASP 139 HA 0.13 -0.01 0.38 -0.75 4.63 4.37 2lh3A1 ASP 139 HB2 0.06 0.15 0.17 -0.04 2.71 3.06 2lh3A1 ASP 139 HB3 0.04 -0.04 -0.04 -0.04 2.70 2.61 2lh3A1 GLU 140 H -0.01 0.62 -0.17 -0.55 8.60 8.50 2lh3A1 GLU 140 HA -0.05 0.02 0.40 -0.75 4.29 3.91 2lh3A1 GLU 140 HB2 -0.06 0.06 0.03 -0.04 2.09 2.08 2lh3A1 GLU 140 HB3 -0.06 -0.08 0.03 -0.04 1.99 1.84 2lh3A1 GLU 140 HG2 -0.02 0.26 0.05 -0.04 2.34 2.58 2lh3A1 GLU 140 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.17 2lh3A1 LEU 141 H -0.11 0.55 -0.23 -0.55 8.37 8.04 2lh3A1 LEU 141 HA -0.12 -0.01 0.41 -0.75 4.35 3.87 2lh3A1 LEU 141 HB2 -0.13 0.05 0.14 -0.04 1.64 1.65 2lh3A1 LEU 141 HB3 -0.22 0.12 0.18 -0.04 1.64 1.68 2lh3A1 LEU 141 HG -0.14 -0.06 -0.16 -0.04 1.64 1.24 2lh3A1 LEU 141 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 2lh3A1 LEU 141 HD23 -0.10 0.02 -0.20 -0.04 0.89 0.56 2lh3A1 ALA 142 H -0.27 0.74 -0.08 -0.55 8.40 8.24 2lh3A1 ALA 142 HA -0.28 -0.04 0.34 -0.75 4.34 3.61 2lh3A1 ALA 142 HB3 -0.32 0.02 0.07 -0.04 1.41 1.14 2lh3A1 ILE 143 H -0.14 0.52 -0.17 -0.55 8.25 7.92 2lh3A1 ILE 143 HA -0.14 0.01 0.34 -0.75 4.18 3.63 2lh3A1 ILE 143 HB -0.08 0.20 0.19 -0.04 1.89 2.15 2lh3A1 ILE 143 HG12 -0.06 -0.08 0.04 -0.04 1.49 1.35 2lh3A1 ILE 143 HG13 -0.06 0.30 0.12 -0.04 1.21 1.52 2lh3A1 ILE 143 HG23 -0.07 -0.02 -0.03 -0.04 0.93 0.78 2lh3A1 ILE 143 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.71 2lh3A1 VAL 144 H -0.12 0.31 -0.41 -0.55 8.24 7.48 2lh3A1 VAL 144 HA -0.08 0.02 0.30 -0.75 4.13 3.61 2lh3A1 VAL 144 HB -0.09 0.19 0.17 -0.04 2.12 2.35 2lh3A1 VAL 144 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.75 2lh3A1 VAL 144 HG23 -0.08 0.08 0.03 -0.04 0.95 0.95 2lh3A1 ILE 145 H -0.14 0.54 -0.00 -0.55 8.25 8.10 2lh3A1 ILE 145 HA -0.04 0.02 0.42 -0.75 4.18 3.83 2lh3A1 ILE 145 HB -0.07 0.06 0.12 -0.04 1.89 1.95 2lh3A1 ILE 145 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 2lh3A1 ILE 145 HG13 -0.06 0.13 0.06 -0.04 1.21 1.30 2lh3A1 ILE 145 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 2lh3A1 ILE 145 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2lh3A1 LYS 146 H -0.32 0.73 -0.01 -0.55 8.42 8.26 2lh3A1 LYS 146 HA -0.24 -0.01 0.36 -0.75 4.32 3.69 2lh3A1 LYS 146 HB2 -0.35 0.25 0.13 -0.04 1.87 1.86 2lh3A1 LYS 146 HB3 -0.24 -0.04 -0.00 -0.04 1.79 1.47 2lh3A1 LYS 146 HG2 -0.52 -0.09 0.05 -0.04 1.46 0.85 2lh3A1 LYS 146 HG3 -1.47 -0.05 0.03 -0.04 1.46 -0.08 2lh3A1 LYS 146 HD2 -0.95 -0.05 0.01 -0.04 1.69 0.66 2lh3A1 LYS 146 HD3 -0.64 0.13 -0.13 -0.04 1.68 1.00 2lh3A1 LYS 146 HE2 -0.21 0.04 -0.04 -0.04 2.99 2.74 2lh3A1 LYS 146 HE3 -0.18 -0.05 0.00 -0.04 2.99 2.72 2lh3A1 LYS 147 H -0.13 0.33 -0.46 -0.55 8.42 7.61 2lh3A1 LYS 147 HA -0.06 0.02 0.40 -0.75 4.32 3.93 2lh3A1 LYS 147 HB2 -0.08 0.22 0.17 -0.04 1.87 2.14 2lh3A1 LYS 147 HB3 -0.06 0.17 0.21 -0.04 1.79 2.08 2lh3A1 LYS 147 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.34 2lh3A1 LYS 147 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.40 2lh3A1 LYS 147 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.59 2lh3A1 LYS 147 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 2lh3A1 LYS 147 HE2 -0.05 0.05 0.06 -0.04 2.99 3.01 2lh3A1 LYS 147 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2lh3A1 GLU 148 H -0.04 0.42 -0.06 -0.55 8.60 8.38 2lh3A1 GLU 148 HA -0.00 0.01 0.38 -0.75 4.29 3.91 2lh3A1 GLU 148 HB2 0.02 0.10 0.15 -0.04 2.09 2.32 2lh3A1 GLU 148 HB3 0.02 -0.06 0.17 -0.04 1.99 2.08 2lh3A1 GLU 148 HG2 -0.02 0.33 0.08 -0.04 2.34 2.68 2lh3A1 GLU 148 HG3 -0.00 -0.12 -0.31 -0.04 2.34 1.86 2lh3A1 MET 149 H -0.01 0.42 -0.35 -0.55 8.47 7.98 2lh3A1 MET 149 HA 0.07 0.15 0.57 -0.75 4.52 4.55 2lh3A1 MET 149 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 2lh3A1 MET 149 HB3 0.07 -0.02 -0.14 -0.04 2.03 1.90 2lh3A1 MET 149 HG2 0.16 0.12 0.06 -0.04 2.63 2.93 2lh3A1 MET 149 HG3 0.09 0.06 -0.00 -0.04 2.56 2.66 2lh3A1 MET 149 HE3 0.19 -0.01 -0.21 -0.04 2.10 2.03 2lh3A1 ASP 150 H -0.01 0.51 0.05 -0.55 8.40 8.41 2lh3A1 ASP 150 HA 0.01 0.06 0.51 -0.75 4.63 4.46 2lh3A1 ASP 150 HB2 -0.02 0.14 0.25 -0.04 2.71 3.04 2lh3A1 ASP 150 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.73 2lh3A1 ASP 151 H -0.00 0.34 -0.27 -0.55 8.40 7.93 2lh3A1 ASP 151 HA 0.00 0.06 0.30 -0.75 4.63 4.24 2lh3A1 ASP 151 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2lh3A1 ASP 151 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 2lh3A1 ALA 152 H 0.02 0.20 -0.49 -0.55 8.40 7.59 2lh3A1 ALA 152 HA 0.02 0.07 0.68 -0.75 4.34 4.36 2lh3A1 ALA 152 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 2lh3A1 ALA 153 H 0.02 0.36 -0.46 -0.55 8.40 7.78 2lh3A1 ALA 153 HA 0.02 0.13 0.46 -0.75 4.34 4.20 2lh3A1 ALA 153 HB3 0.02 0.04 0.10 -0.04 1.41 1.54