============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 17 0.840 246.233 150.984 -29.445 -99.200 -91.000 PHE 25 1.000 242.010 140.184 -28.289 -99.200 -91.000 PHE 42 1.000 244.937 144.684 -27.353 -99.200 -91.000 TYR 43 0.840 246.653 148.463 -23.483 -99.200 -91.000 PHE 61 1.000 241.773 143.839 -31.553 -99.200 -91.000 TYR 84 0.840 216.991 116.744 -41.004 -99.200 -91.000 TRP 102 1.040 235.355 131.133 -32.724 -99.200 -91.000 TRP6 102 1.020 234.330 131.438 -34.828 -99.200 -91.000 HIS 121 0.900 254.514 135.513 -32.354 -99.200 -91.000 TYR 150 0.840 219.302 119.329 -44.185 -99.200 -91.000 HIS 152 0.900 214.312 122.853 -46.985 -99.200 -91.000 TYR 153 0.840 214.071 121.823 -42.870 -99.200 -91.000 TRP 155 1.040 216.112 129.274 -35.827 -99.200 -91.000 TRP6 155 1.020 217.054 127.243 -35.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnqG1 ALA 2 HA 0.01 -0.13 0.18 -0.75 4.34 3.64 1xnqG1 ALA 2 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1xnqG1 ARG 3 H 0.01 0.11 0.11 -0.55 8.46 8.13 1xnqG1 ARG 3 HA 0.01 0.14 0.50 -0.75 4.34 4.24 1xnqG1 ARG 3 HB2 0.01 0.02 0.11 -0.04 1.90 1.99 1xnqG1 ARG 3 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 1xnqG1 ARG 3 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1xnqG1 ARG 3 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1xnqG1 ARG 3 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.15 1xnqG1 ARG 3 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1xnqG1 ARG 4 H 0.00 -0.04 -0.09 -0.55 8.46 7.79 1xnqG1 ARG 4 HA 0.00 0.19 0.72 -0.75 4.34 4.50 1xnqG1 ARG 4 HB2 0.00 -0.07 0.15 -0.04 1.90 1.94 1xnqG1 ARG 4 HB3 0.00 0.01 -0.02 -0.04 1.80 1.76 1xnqG1 ARG 4 HG2 0.00 0.05 -0.01 -0.04 1.67 1.67 1xnqG1 ARG 4 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.57 1xnqG1 ARG 4 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1xnqG1 ARG 4 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1xnqG1 ARG 5 H 0.00 0.01 0.05 -0.55 8.46 7.98 1xnqG1 ARG 5 HA 0.01 0.29 0.91 -0.75 4.34 4.79 1xnqG1 ARG 5 HB2 0.00 -0.04 0.02 -0.04 1.90 1.83 1xnqG1 ARG 5 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 1xnqG1 ARG 5 HG2 0.00 0.08 -0.04 -0.04 1.67 1.68 1xnqG1 ARG 5 HG3 0.00 -0.04 -0.17 -0.04 1.67 1.43 1xnqG1 ARG 5 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.12 1xnqG1 ARG 5 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1xnqG1 ARG 6 H 0.01 0.14 0.02 -0.55 8.46 8.07 1xnqG1 ARG 6 HA 0.01 0.22 0.52 -0.75 4.34 4.34 1xnqG1 ARG 6 HB2 0.01 0.01 0.07 -0.04 1.90 1.94 1xnqG1 ARG 6 HB3 0.00 -0.04 0.13 -0.04 1.80 1.86 1xnqG1 ARG 6 HG2 0.01 0.03 0.04 -0.04 1.67 1.70 1xnqG1 ARG 6 HG3 0.01 0.06 0.01 -0.04 1.67 1.70 1xnqG1 ARG 6 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1xnqG1 ARG 6 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1xnqG1 ALA 7 H 0.00 0.34 -0.39 -0.55 8.40 7.82 1xnqG1 ALA 7 HA 0.00 -0.12 0.28 -0.75 4.34 3.75 1xnqG1 ALA 7 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1xnqG1 GLU 8 H -0.00 -0.02 0.01 -0.55 8.60 8.04 1xnqG1 GLU 8 HA -0.00 0.09 0.40 -0.75 4.29 4.03 1xnqG1 GLU 8 HB2 -0.00 0.04 -0.12 -0.04 2.09 1.97 1xnqG1 GLU 8 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1xnqG1 GLU 8 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.28 1xnqG1 GLU 8 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1xnqG1 VAL 9 H -0.00 0.10 0.13 -0.55 8.24 7.92 1xnqG1 VAL 9 HA -0.01 0.10 0.52 -0.75 4.13 3.99 1xnqG1 VAL 9 HB -0.01 -0.05 0.17 -0.04 2.12 2.18 1xnqG1 VAL 9 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 1xnqG1 VAL 9 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 1xnqG1 ARG 10 H -0.01 0.21 0.18 -0.55 8.46 8.29 1xnqG1 ARG 10 HA -0.00 -0.06 0.29 -0.75 4.34 3.81 1xnqG1 ARG 10 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1xnqG1 ARG 10 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1xnqG1 ARG 10 HG2 -0.01 0.26 -0.21 -0.04 1.67 1.68 1xnqG1 ARG 10 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 1xnqG1 ARG 10 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1xnqG1 ARG 10 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1xnqG1 GLN 11 H -0.00 0.01 0.15 -0.55 8.47 8.08 1xnqG1 GLN 11 HA -0.00 0.14 0.57 -0.75 4.36 4.31 1xnqG1 GLN 11 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.22 1xnqG1 GLN 11 HB3 0.00 -0.01 -0.05 -0.04 2.02 1.92 1xnqG1 GLN 11 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1xnqG1 GLN 11 HG3 0.00 -0.05 0.12 -0.04 2.39 2.43 1xnqG1 GLN 11 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1xnqG1 GLN 11 HE22 0.00 -0.09 0.08 -0.04 7.69 7.63 1xnqG1 LEU 12 H 0.00 0.17 0.16 -0.55 8.37 8.15 1xnqG1 LEU 12 HA -0.00 0.19 0.88 -0.75 4.35 4.66 1xnqG1 LEU 12 HB2 -0.00 0.02 -0.14 -0.04 1.64 1.48 1xnqG1 LEU 12 HB3 0.00 -0.05 -0.15 -0.04 1.64 1.40 1xnqG1 LEU 12 HG -0.01 -0.04 -0.00 -0.04 1.64 1.55 1xnqG1 LEU 12 HD13 -0.01 0.05 -0.08 -0.04 0.93 0.85 1xnqG1 LEU 12 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1xnqG1 GLN 13 H 0.00 0.13 0.09 -0.55 8.47 8.15 1xnqG1 GLN 13 HA 0.01 0.15 0.56 -0.75 4.36 4.32 1xnqG1 GLN 13 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 1xnqG1 GLN 13 HB3 0.02 0.12 -0.02 -0.04 2.02 2.09 1xnqG1 GLN 13 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.29 1xnqG1 GLN 13 HG3 0.01 -0.00 0.00 -0.04 2.39 2.36 1xnqG1 GLN 13 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1xnqG1 GLN 13 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1xnqG1 PRO 14 HA 0.04 -0.11 -0.03 -0.51 4.44 3.83 1xnqG1 PRO 14 HB2 0.04 0.10 -0.09 -0.04 2.28 2.30 1xnqG1 PRO 14 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 1xnqG1 PRO 14 HG2 0.03 0.03 -0.04 -0.04 2.03 2.01 1xnqG1 PRO 14 HG3 0.02 0.06 0.04 -0.04 2.03 2.12 1xnqG1 PRO 14 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1xnqG1 PRO 14 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 1xnqG1 ASP 15 H 0.07 -0.01 -0.35 -0.55 8.40 7.57 1xnqG1 ASP 15 HA 0.09 0.17 0.39 -0.75 4.63 4.53 1xnqG1 ASP 15 HB2 0.12 0.32 0.25 -0.04 2.71 3.36 1xnqG1 ASP 15 HB3 0.18 -0.37 0.19 -0.04 2.70 2.67 1xnqG1 LEU 16 H 0.16 0.16 0.13 -0.55 8.37 8.28 1xnqG1 LEU 16 HA 0.05 0.20 0.46 -0.75 4.35 4.31 1xnqG1 LEU 16 HB2 0.15 -0.05 0.08 -0.04 1.64 1.78 1xnqG1 LEU 16 HB3 0.05 0.05 0.20 -0.04 1.64 1.90 1xnqG1 LEU 16 HG 0.07 0.00 0.04 -0.04 1.64 1.71 1xnqG1 LEU 16 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 1xnqG1 LEU 16 HD23 0.09 -0.01 0.04 -0.04 0.89 0.97 1xnqG1 VAL 17 H 0.13 -0.27 -1.03 -0.55 8.24 6.53 1xnqG1 VAL 17 HA -0.08 0.27 0.63 -0.75 4.13 4.19 1xnqG1 VAL 17 HB 0.28 -0.26 0.10 -0.04 2.12 2.20 1xnqG1 VAL 17 HG13 -0.51 0.04 -0.08 -0.04 0.97 0.38 1xnqG1 VAL 17 HG23 -0.37 0.01 -0.24 -0.04 0.95 0.31 1xnqG1 TYR 18 H 0.45 0.11 0.11 -0.55 8.29 8.40 1xnqG1 TYR 18 HA 0.04 0.18 0.44 -0.75 4.56 4.46 1xnqG1 TYR 18 HB2 0.10 -0.14 0.08 -0.04 3.06 3.07 1xnqG1 TYR 18 HB3 0.07 0.07 0.11 -0.04 2.98 3.19 1xnqG1 TYR 18 HD2 0.16 -0.04 0.09 -0.04 7.15 7.32 1xnqG1 TYR 18 HE2 0.11 -0.01 0.05 -0.04 6.85 6.96 1xnqG1 GLY 19 H 0.16 -0.28 -0.56 -0.55 8.43 7.20 1xnqG1 GLY 19 HA2 0.08 0.41 0.27 -0.51 4.01 4.26 1xnqG1 GLY 19 HA3 0.06 0.19 0.32 -0.51 4.01 4.07 1xnqG1 ASP 20 H 0.14 0.00 -0.11 -0.55 8.40 7.89 1xnqG1 ASP 20 HA 0.06 0.34 0.98 -0.75 4.63 5.26 1xnqG1 ASP 20 HB2 0.11 0.21 -0.08 -0.04 2.71 2.91 1xnqG1 ASP 20 HB3 0.09 -0.12 0.01 -0.04 2.70 2.63 1xnqG1 VAL 21 H 0.04 0.28 0.16 -0.55 8.24 8.17 1xnqG1 VAL 21 HA 0.02 0.21 0.39 -0.75 4.13 4.00 1xnqG1 VAL 21 HB 0.01 0.06 -0.09 -0.04 2.12 2.06 1xnqG1 VAL 21 HG13 0.02 0.05 -0.14 -0.04 0.97 0.86 1xnqG1 VAL 21 HG23 0.02 0.01 0.09 -0.04 0.95 1.03 1xnqG1 LEU 22 H 0.05 0.15 0.00 -0.55 8.37 8.03 1xnqG1 LEU 22 HA 0.06 0.13 0.31 -0.75 4.35 4.09 1xnqG1 LEU 22 HB2 0.06 0.08 0.08 -0.04 1.64 1.82 1xnqG1 LEU 22 HB3 0.14 -0.05 0.01 -0.04 1.64 1.69 1xnqG1 LEU 22 HG 0.54 -0.03 -0.32 -0.04 1.64 1.78 1xnqG1 LEU 22 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1xnqG1 LEU 22 HD23 -0.07 0.03 -0.07 -0.04 0.89 0.73 1xnqG1 VAL 23 H 0.02 0.03 -0.69 -0.55 8.24 7.04 1xnqG1 VAL 23 HA -0.50 0.11 0.39 -0.75 4.13 3.38 1xnqG1 VAL 23 HB -0.04 0.12 0.10 -0.04 2.12 2.26 1xnqG1 VAL 23 HG13 -0.33 -0.00 -0.12 -0.04 0.97 0.48 1xnqG1 VAL 23 HG23 -0.17 -0.02 -0.02 -0.04 0.95 0.70 1xnqG1 THR 24 H -0.04 0.27 -0.05 -0.55 8.28 7.91 1xnqG1 THR 24 HA -0.10 -0.03 0.35 -0.75 4.39 3.86 1xnqG1 THR 24 HB -0.01 0.07 0.09 -0.04 4.32 4.43 1xnqG1 THR 24 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1xnqG1 ALA 25 H -0.01 0.66 -0.19 -0.55 8.40 8.31 1xnqG1 ALA 25 HA -0.02 0.03 0.31 -0.75 4.34 3.91 1xnqG1 ALA 25 HB3 0.03 0.05 0.01 -0.04 1.41 1.46 1xnqG1 PHE 26 H 0.13 0.54 -0.15 -0.55 8.34 8.31 1xnqG1 PHE 26 HA -0.03 0.04 0.39 -0.75 4.62 4.27 1xnqG1 PHE 26 HB2 0.31 0.02 0.12 -0.04 3.15 3.57 1xnqG1 PHE 26 HB3 -0.35 0.04 0.17 -0.04 3.06 2.88 1xnqG1 PHE 26 HD2 -0.40 -0.00 -0.04 -0.04 7.28 6.79 1xnqG1 PHE 26 HE2 0.23 -0.03 -0.04 -0.04 7.38 7.50 1xnqG1 PHE 26 HZ 0.18 -0.00 -0.08 -0.04 7.32 7.37 1xnqG1 ILE 27 H -0.24 0.78 -0.05 -0.55 8.25 8.20 1xnqG1 ILE 27 HA -0.35 -0.01 0.34 -0.75 4.18 3.40 1xnqG1 ILE 27 HB -0.19 0.08 0.10 -0.04 1.89 1.85 1xnqG1 ILE 27 HG12 -0.73 -0.06 -0.01 -0.04 1.49 0.65 1xnqG1 ILE 27 HG13 -0.59 0.56 0.01 -0.04 1.21 1.14 1xnqG1 ILE 27 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.55 1xnqG1 ILE 27 HD13 -0.31 -0.05 -0.07 -0.04 0.88 0.40 1xnqG1 ASN 28 H -0.13 0.71 -0.29 -0.55 8.53 8.27 1xnqG1 ASN 28 HA -0.09 -0.10 0.39 -0.75 4.76 4.21 1xnqG1 ASN 28 HB2 -0.07 0.28 0.21 -0.04 2.88 3.26 1xnqG1 ASN 28 HB3 -0.06 -0.04 -0.03 -0.04 2.79 2.61 1xnqG1 ASN 28 HD21 -0.03 -0.08 -0.07 -0.04 7.03 6.81 1xnqG1 ASN 28 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.62 1xnqG1 LYS 29 H -0.15 0.43 -0.06 -0.55 8.42 8.08 1xnqG1 LYS 29 HA -0.09 0.01 0.35 -0.75 4.32 3.84 1xnqG1 LYS 29 HB2 -0.23 0.07 0.07 -0.04 1.87 1.75 1xnqG1 LYS 29 HB3 -0.10 -0.01 0.02 -0.04 1.79 1.65 1xnqG1 LYS 29 HG2 -0.06 0.17 0.03 -0.04 1.46 1.56 1xnqG1 LYS 29 HG3 -0.04 -0.07 -0.15 -0.04 1.46 1.17 1xnqG1 LYS 29 HD2 -0.06 -0.00 -0.05 -0.04 1.69 1.54 1xnqG1 LYS 29 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 1xnqG1 LYS 29 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1xnqG1 LYS 29 HE3 -0.05 0.05 0.02 -0.04 2.99 2.97 1xnqG1 ILE 30 H -0.30 0.28 -0.52 -0.55 8.25 7.17 1xnqG1 ILE 30 HA -0.19 0.04 0.49 -0.75 4.18 3.78 1xnqG1 ILE 30 HB -0.23 0.09 0.11 -0.04 1.89 1.82 1xnqG1 ILE 30 HG12 -0.48 -0.04 -0.03 -0.04 1.49 0.91 1xnqG1 ILE 30 HG13 -0.87 0.33 0.01 -0.04 1.21 0.64 1xnqG1 ILE 30 HG23 -0.09 -0.04 -0.07 -0.04 0.93 0.69 1xnqG1 ILE 30 HD13 -0.30 -0.06 -0.08 -0.04 0.88 0.40 1xnqG1 MET 31 H -0.13 0.38 -0.10 -0.55 8.47 8.08 1xnqG1 MET 31 HA -0.06 -0.09 0.32 -0.75 4.52 3.94 1xnqG1 MET 31 HB2 -0.07 -0.03 0.04 -0.04 2.15 2.05 1xnqG1 MET 31 HB3 -0.07 0.29 0.13 -0.04 2.03 2.34 1xnqG1 MET 31 HG2 -0.03 -0.09 -0.35 -0.04 2.63 2.11 1xnqG1 MET 31 HG3 -0.03 -0.08 -0.82 -0.04 2.56 1.59 1xnqG1 MET 31 HE3 -0.04 0.02 -0.04 -0.04 2.10 1.99 1xnqG1 ARG 32 H -0.03 0.16 0.14 -0.55 8.46 8.18 1xnqG1 ARG 32 HA -0.03 0.14 0.74 -0.75 4.34 4.44 1xnqG1 ARG 32 HB2 -0.02 -0.02 0.05 -0.04 1.90 1.87 1xnqG1 ARG 32 HB3 -0.03 0.25 -0.18 -0.04 1.80 1.80 1xnqG1 ARG 32 HG2 -0.02 -0.04 0.09 -0.04 1.67 1.65 1xnqG1 ARG 32 HG3 -0.01 -0.05 -0.09 -0.04 1.67 1.47 1xnqG1 ARG 32 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 1xnqG1 ARG 32 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1xnqG1 ASP 33 H -0.02 0.23 0.13 -0.55 8.40 8.20 1xnqG1 ASP 33 HA -0.01 0.07 0.32 -0.75 4.63 4.25 1xnqG1 ASP 33 HB2 -0.01 0.22 0.34 -0.04 2.71 3.22 1xnqG1 ASP 33 HB3 -0.01 -0.00 0.22 -0.04 2.70 2.87 1xnqG1 GLY 34 H -0.02 0.09 -0.24 -0.55 8.43 7.72 1xnqG1 GLY 34 HA2 -0.02 0.04 0.19 -0.51 4.01 3.71 1xnqG1 GLY 34 HA3 -0.01 0.09 0.29 -0.51 4.01 3.87 1xnqG1 LYS 35 H -0.02 0.22 -0.57 -0.55 8.42 7.50 1xnqG1 LYS 35 HA -0.01 0.17 0.75 -0.75 4.32 4.49 1xnqG1 LYS 35 HB2 -0.01 0.05 0.19 -0.04 1.87 2.06 1xnqG1 LYS 35 HB3 -0.00 -0.18 0.18 -0.04 1.79 1.74 1xnqG1 LYS 35 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.43 1xnqG1 LYS 35 HG3 -0.01 0.20 -0.11 -0.04 1.46 1.50 1xnqG1 LYS 35 HD2 -0.01 0.18 0.10 -0.04 1.69 1.92 1xnqG1 LYS 35 HD3 -0.00 -0.11 0.07 -0.04 1.68 1.60 1xnqG1 LYS 35 HE2 -0.00 0.05 0.05 -0.04 2.99 3.05 1xnqG1 LYS 35 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.98 1xnqG1 LYS 36 H -0.01 0.45 -0.31 -0.55 8.42 8.00 1xnqG1 LYS 36 HA -0.03 0.09 0.28 -0.75 4.32 3.91 1xnqG1 LYS 36 HB2 -0.01 0.07 0.02 -0.04 1.87 1.91 1xnqG1 LYS 36 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 1xnqG1 LYS 36 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.42 1xnqG1 LYS 36 HG3 -0.03 0.04 0.02 -0.04 1.46 1.45 1xnqG1 LYS 36 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1xnqG1 LYS 36 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1xnqG1 LYS 36 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1xnqG1 LYS 36 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1xnqG1 ASN 37 H 0.00 0.08 -0.51 -0.55 8.53 7.56 1xnqG1 ASN 37 HA 0.03 0.13 0.51 -0.75 4.76 4.68 1xnqG1 ASN 37 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 1xnqG1 ASN 37 HB3 0.02 -0.13 0.16 -0.04 2.79 2.80 1xnqG1 ASN 37 HD21 0.03 0.04 -0.02 -0.04 7.03 7.03 1xnqG1 ASN 37 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1xnqG1 LEU 38 H 0.01 0.15 0.05 -0.55 8.37 8.03 1xnqG1 LEU 38 HA 0.02 -0.00 0.36 -0.75 4.35 3.97 1xnqG1 LEU 38 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 1xnqG1 LEU 38 HB3 -0.00 0.05 0.14 -0.04 1.64 1.79 1xnqG1 LEU 38 HG -0.01 0.08 -0.21 -0.04 1.64 1.45 1xnqG1 LEU 38 HD13 0.01 -0.03 0.09 -0.04 0.93 0.96 1xnqG1 LEU 38 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 1xnqG1 ALA 39 H -0.01 0.22 -0.82 -0.55 8.40 7.24 1xnqG1 ALA 39 HA -0.04 0.07 0.36 -0.75 4.34 3.98 1xnqG1 ALA 39 HB3 -0.06 0.05 0.01 -0.04 1.41 1.36 1xnqG1 ALA 40 H -0.02 0.47 0.02 -0.55 8.40 8.33 1xnqG1 ALA 40 HA -0.18 -0.05 0.36 -0.75 4.34 3.71 1xnqG1 ALA 40 HB3 0.08 0.00 0.16 -0.04 1.41 1.61 1xnqG1 ARG 41 H 0.06 0.61 -0.18 -0.55 8.46 8.40 1xnqG1 ARG 41 HA 0.20 -0.00 0.33 -0.75 4.34 4.11 1xnqG1 ARG 41 HB2 0.05 0.02 0.09 -0.04 1.90 2.02 1xnqG1 ARG 41 HB3 0.07 -0.02 0.03 -0.04 1.80 1.84 1xnqG1 ARG 41 HG2 0.08 -0.02 -0.08 -0.04 1.67 1.60 1xnqG1 ARG 41 HG3 0.05 0.32 -0.34 -0.04 1.67 1.65 1xnqG1 ARG 41 HD2 0.03 -0.10 -0.18 -0.04 3.22 2.93 1xnqG1 ARG 41 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1xnqG1 ILE 42 H 0.03 0.52 -0.12 -0.55 8.25 8.13 1xnqG1 ILE 42 HA 0.03 -0.13 0.33 -0.75 4.18 3.66 1xnqG1 ILE 42 HB 0.01 0.31 0.26 -0.04 1.89 2.44 1xnqG1 ILE 42 HG12 0.01 -0.22 0.09 -0.04 1.49 1.33 1xnqG1 ILE 42 HG13 0.01 0.23 0.20 -0.04 1.21 1.61 1xnqG1 ILE 42 HG23 0.04 -0.04 -0.21 -0.04 0.93 0.68 1xnqG1 ILE 42 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.81 1xnqG1 PHE 43 H 0.08 0.61 -0.06 -0.55 8.34 8.42 1xnqG1 PHE 43 HA 0.00 -0.02 0.34 -0.75 4.62 4.19 1xnqG1 PHE 43 HB2 -0.13 0.04 0.07 -0.04 3.15 3.08 1xnqG1 PHE 43 HB3 -0.44 0.08 0.12 -0.04 3.06 2.78 1xnqG1 PHE 43 HD2 -0.25 0.02 -0.06 -0.04 7.28 6.96 1xnqG1 PHE 43 HE2 -0.46 -0.04 -0.06 -0.04 7.38 6.78 1xnqG1 PHE 43 HZ -1.00 -0.05 -0.07 -0.04 7.32 6.16 1xnqG1 TYR 44 H -0.06 0.76 -0.07 -0.55 8.29 8.37 1xnqG1 TYR 44 HA -0.24 -0.09 0.50 -0.75 4.56 3.98 1xnqG1 TYR 44 HB2 0.03 0.21 0.25 -0.04 3.06 3.51 1xnqG1 TYR 44 HB3 0.01 -0.08 0.03 -0.04 2.98 2.90 1xnqG1 TYR 44 HD2 0.07 -0.03 -0.11 -0.04 7.15 7.05 1xnqG1 TYR 44 HE2 0.27 -0.08 -0.04 -0.04 6.85 6.96 1xnqG1 ASP 45 H 0.07 0.71 0.03 -0.55 8.40 8.66 1xnqG1 ASP 45 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 1xnqG1 ASP 45 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 1xnqG1 ASP 45 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 1xnqG1 ALA 46 H -0.06 0.58 -0.23 -0.55 8.40 8.14 1xnqG1 ALA 46 HA -0.06 -0.01 0.40 -0.75 4.34 3.92 1xnqG1 ALA 46 HB3 -0.07 0.08 0.14 -0.04 1.41 1.51 1xnqG1 CYS 47 H -0.27 0.45 -0.13 -0.55 8.50 8.00 1xnqG1 CYS 47 HA -0.17 -0.02 0.43 -0.75 4.58 4.06 1xnqG1 CYS 47 HB2 -0.03 0.20 0.20 -0.04 2.97 3.30 1xnqG1 CYS 47 HB3 -0.01 -0.13 0.10 -0.04 2.97 2.88 1xnqG1 LYS 48 H -0.03 0.45 -0.22 -0.55 8.42 8.06 1xnqG1 LYS 48 HA 0.00 0.02 0.49 -0.75 4.32 4.08 1xnqG1 LYS 48 HB2 -0.01 0.26 0.25 -0.04 1.87 2.33 1xnqG1 LYS 48 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.72 1xnqG1 LYS 48 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1xnqG1 LYS 48 HG3 0.00 0.06 0.04 -0.04 1.46 1.53 1xnqG1 LYS 48 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1xnqG1 LYS 48 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1xnqG1 LYS 48 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1xnqG1 LYS 48 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1xnqG1 ILE 49 H -0.03 0.50 -0.05 -0.55 8.25 8.12 1xnqG1 ILE 49 HA -0.00 0.01 0.40 -0.75 4.18 3.83 1xnqG1 ILE 49 HB -0.04 0.13 0.12 -0.04 1.89 2.06 1xnqG1 ILE 49 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.37 1xnqG1 ILE 49 HG13 -0.02 0.03 0.06 -0.04 1.21 1.24 1xnqG1 ILE 49 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1xnqG1 ILE 49 HD13 -0.06 -0.04 -0.23 -0.04 0.88 0.51 1xnqG1 ILE 50 H -0.02 0.41 -0.29 -0.55 8.25 7.81 1xnqG1 ILE 50 HA 0.03 0.06 0.38 -0.75 4.18 3.90 1xnqG1 ILE 50 HB -0.01 0.07 0.09 -0.04 1.89 1.99 1xnqG1 ILE 50 HG12 0.03 0.03 0.01 -0.04 1.49 1.52 1xnqG1 ILE 50 HG13 -0.01 0.21 0.05 -0.04 1.21 1.41 1xnqG1 ILE 50 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 1xnqG1 ILE 50 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 1xnqG1 GLN 51 H 0.01 0.24 -0.57 -0.55 8.47 7.60 1xnqG1 GLN 51 HA 0.02 0.34 0.68 -0.75 4.36 4.65 1xnqG1 GLN 51 HB2 0.01 0.27 0.33 -0.04 2.15 2.71 1xnqG1 GLN 51 HB3 0.01 -0.07 0.04 -0.04 2.02 1.97 1xnqG1 GLN 51 HG2 0.02 0.12 0.11 -0.04 2.40 2.61 1xnqG1 GLN 51 HG3 0.02 -0.12 0.08 -0.04 2.39 2.34 1xnqG1 GLN 51 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 1xnqG1 GLN 51 HE22 0.03 -0.07 0.04 -0.04 7.69 7.65 1xnqG1 GLU 52 H 0.01 0.55 0.18 -0.55 8.60 8.79 1xnqG1 GLU 52 HA 0.01 0.03 0.37 -0.75 4.29 3.95 1xnqG1 GLU 52 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1xnqG1 GLU 52 HB3 0.01 -0.04 0.18 -0.04 1.99 2.10 1xnqG1 GLU 52 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1xnqG1 GLU 52 HG3 0.00 0.24 0.09 -0.04 2.34 2.63 1xnqG1 LYS 53 H 0.02 0.00 -1.55 -0.55 8.42 6.34 1xnqG1 LYS 53 HA 0.02 0.03 0.48 -0.75 4.32 4.10 1xnqG1 LYS 53 HB2 0.05 0.19 -0.10 -0.04 1.87 1.96 1xnqG1 LYS 53 HB3 0.04 -0.10 0.10 -0.04 1.79 1.79 1xnqG1 LYS 53 HG2 0.04 0.02 0.12 -0.04 1.46 1.59 1xnqG1 LYS 53 HG3 0.04 -0.01 -0.53 -0.04 1.46 0.92 1xnqG1 LYS 53 HD2 0.13 -0.01 -0.09 -0.04 1.69 1.68 1xnqG1 LYS 53 HD3 0.10 -0.05 -0.02 -0.04 1.68 1.67 1xnqG1 LYS 53 HE2 0.07 0.01 0.00 -0.04 2.99 3.02 1xnqG1 LYS 53 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.96 1xnqG1 THR 54 H 0.02 0.39 0.03 -0.55 8.28 8.17 1xnqG1 THR 54 HA 0.02 0.02 0.80 -0.75 4.39 4.47 1xnqG1 THR 54 HB 0.02 0.80 0.26 -0.04 4.32 5.36 1xnqG1 THR 54 HG23 0.02 -0.09 -0.03 -0.04 1.22 1.08 1xnqG1 GLY 55 H 0.01 0.11 0.17 -0.55 8.43 8.17 1xnqG1 GLY 55 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 1xnqG1 GLY 55 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 1xnqG1 GLN 56 H 0.02 -0.00 -0.19 -0.55 8.47 7.75 1xnqG1 GLN 56 HA 0.02 0.05 0.54 -0.75 4.36 4.23 1xnqG1 GLN 56 HB2 0.02 0.05 -0.00 -0.04 2.15 2.18 1xnqG1 GLN 56 HB3 0.03 -0.06 0.07 -0.04 2.02 2.01 1xnqG1 GLN 56 HG2 0.02 0.03 -0.00 -0.04 2.40 2.40 1xnqG1 GLN 56 HG3 0.02 -0.00 -0.03 -0.04 2.39 2.34 1xnqG1 GLN 56 HE21 0.01 0.02 0.06 -0.04 6.97 7.02 1xnqG1 GLN 56 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1xnqG1 GLU 57 H 0.04 0.03 0.16 -0.55 8.60 8.28 1xnqG1 GLU 57 HA 0.05 0.19 0.42 -0.75 4.29 4.20 1xnqG1 GLU 57 HB2 0.09 -0.22 -0.03 -0.04 2.09 1.88 1xnqG1 GLU 57 HB3 0.10 0.03 0.13 -0.04 1.99 2.21 1xnqG1 GLU 57 HG2 0.05 0.02 0.06 -0.04 2.34 2.43 1xnqG1 GLU 57 HG3 0.04 0.11 0.10 -0.04 2.34 2.55 1xnqG1 PRO 58 HA 0.01 0.17 0.48 -0.51 4.44 4.60 1xnqG1 PRO 58 HB2 -0.13 -0.04 0.09 -0.04 2.28 2.15 1xnqG1 PRO 58 HB3 -0.01 0.35 0.23 -0.04 2.02 2.55 1xnqG1 PRO 58 HG2 0.34 -0.28 0.20 -0.04 2.03 2.25 1xnqG1 PRO 58 HG3 0.27 0.10 0.10 -0.04 2.03 2.46 1xnqG1 PRO 58 HD2 0.16 0.05 0.23 -0.04 3.68 4.08 1xnqG1 PRO 58 HD3 0.08 0.28 0.21 -0.04 3.65 4.18 1xnqG1 LEU 59 H 0.11 0.19 0.02 -0.55 8.37 8.13 1xnqG1 LEU 59 HA -0.10 0.01 0.28 -0.75 4.35 3.78 1xnqG1 LEU 59 HB2 0.15 -0.02 0.12 -0.04 1.64 1.85 1xnqG1 LEU 59 HB3 0.20 0.04 0.01 -0.04 1.64 1.84 1xnqG1 LEU 59 HG 0.11 0.06 -0.16 -0.04 1.64 1.62 1xnqG1 LEU 59 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 1xnqG1 LEU 59 HD23 0.29 0.01 0.01 -0.04 0.89 1.15 1xnqG1 LYS 60 H 0.07 0.09 -0.72 -0.55 8.42 7.31 1xnqG1 LYS 60 HA 0.06 0.07 0.47 -0.75 4.32 4.16 1xnqG1 LYS 60 HB2 0.05 -0.06 0.02 -0.04 1.87 1.84 1xnqG1 LYS 60 HB3 0.04 0.13 0.03 -0.04 1.79 1.95 1xnqG1 LYS 60 HG2 0.02 0.05 -0.21 -0.04 1.46 1.28 1xnqG1 LYS 60 HG3 0.03 -0.01 0.01 -0.04 1.46 1.46 1xnqG1 LYS 60 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 1xnqG1 LYS 60 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1xnqG1 LYS 60 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1xnqG1 LYS 60 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1xnqG1 VAL 61 H 0.05 0.39 -0.02 -0.55 8.24 8.11 1xnqG1 VAL 61 HA 0.02 0.06 0.37 -0.75 4.13 3.82 1xnqG1 VAL 61 HB 0.05 0.01 0.14 -0.04 2.12 2.28 1xnqG1 VAL 61 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.80 1xnqG1 VAL 61 HG23 0.03 0.08 0.02 -0.04 0.95 1.03 1xnqG1 PHE 62 H 0.15 0.50 -0.13 -0.55 8.34 8.31 1xnqG1 PHE 62 HA -0.10 0.01 0.28 -0.75 4.62 4.07 1xnqG1 PHE 62 HB2 -0.04 -0.00 -0.03 -0.04 3.15 3.03 1xnqG1 PHE 62 HB3 -0.07 0.06 0.03 -0.04 3.06 3.04 1xnqG1 PHE 62 HD2 -0.17 0.01 -0.09 -0.04 7.28 7.00 1xnqG1 PHE 62 HE2 -1.12 -0.04 -0.21 -0.04 7.38 5.96 1xnqG1 PHE 62 HZ -0.31 0.05 -0.03 -0.04 7.32 6.98 1xnqG1 LYS 63 H 0.11 0.38 -0.23 -0.55 8.42 8.13 1xnqG1 LYS 63 HA -0.18 -0.08 0.30 -0.75 4.32 3.61 1xnqG1 LYS 63 HB2 0.00 0.18 0.12 -0.04 1.87 2.13 1xnqG1 LYS 63 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.72 1xnqG1 LYS 63 HG2 0.11 0.46 0.23 -0.04 1.46 2.22 1xnqG1 LYS 63 HG3 0.05 -0.06 0.06 -0.04 1.46 1.47 1xnqG1 LYS 63 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1xnqG1 LYS 63 HD3 0.09 -0.08 0.00 -0.04 1.68 1.65 1xnqG1 LYS 63 HE2 0.14 0.00 0.02 -0.04 2.99 3.11 1xnqG1 LYS 63 HE3 0.08 0.03 -0.01 -0.04 2.99 3.06 1xnqG1 GLN 64 H -0.03 0.44 -0.27 -0.55 8.47 8.07 1xnqG1 GLN 64 HA -0.04 -0.04 0.37 -0.75 4.36 3.89 1xnqG1 GLN 64 HB2 -0.01 -0.05 0.14 -0.04 2.15 2.20 1xnqG1 GLN 64 HB3 -0.02 0.15 0.24 -0.04 2.02 2.35 1xnqG1 GLN 64 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 1xnqG1 GLN 64 HG3 -0.02 0.10 -0.11 -0.04 2.39 2.32 1xnqG1 GLN 64 HE21 -0.01 -0.06 0.02 -0.04 6.97 6.88 1xnqG1 GLN 64 HE22 -0.02 0.09 0.04 -0.04 7.69 7.76 1xnqG1 ALA 65 H -0.10 0.57 -0.02 -0.55 8.40 8.30 1xnqG1 ALA 65 HA -0.05 0.06 0.12 -0.75 4.34 3.71 1xnqG1 ALA 65 HB3 -0.13 -0.01 0.12 -0.04 1.41 1.35 1xnqG1 VAL 66 H -0.38 0.37 -0.02 -0.55 8.24 7.66 1xnqG1 VAL 66 HA -0.18 -0.05 0.27 -0.75 4.13 3.42 1xnqG1 VAL 66 HB -0.32 0.16 0.09 -0.04 2.12 2.02 1xnqG1 VAL 66 HG13 -0.17 -0.02 -0.18 -0.04 0.97 0.56 1xnqG1 VAL 66 HG23 -0.74 -0.01 -0.04 -0.04 0.95 0.11 1xnqG1 GLU 67 H -0.13 0.56 -0.27 -0.55 8.60 8.22 1xnqG1 GLU 67 HA -0.06 -0.09 0.33 -0.75 4.29 3.71 1xnqG1 GLU 67 HB2 -0.06 0.05 0.12 -0.04 2.09 2.16 1xnqG1 GLU 67 HB3 -0.04 0.18 0.10 -0.04 1.99 2.19 1xnqG1 GLU 67 HG2 -0.03 -0.05 -0.00 -0.04 2.34 2.21 1xnqG1 GLU 67 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.29 1xnqG1 ASN 68 H -0.04 0.58 -0.09 -0.55 8.53 8.43 1xnqG1 ASN 68 HA 0.00 0.04 0.61 -0.75 4.76 4.66 1xnqG1 ASN 68 HB2 -0.00 0.07 0.15 -0.04 2.88 3.06 1xnqG1 ASN 68 HB3 0.01 -0.08 0.08 -0.04 2.79 2.76 1xnqG1 ASN 68 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.97 1xnqG1 ASN 68 HD22 -0.01 0.45 0.08 -0.04 7.74 8.22 1xnqG1 VAL 69 H 0.01 0.41 -0.09 -0.55 8.24 8.01 1xnqG1 VAL 69 HA 0.14 0.05 0.39 -0.75 4.13 3.96 1xnqG1 VAL 69 HB 0.06 0.03 0.02 -0.04 2.12 2.20 1xnqG1 VAL 69 HG13 0.42 -0.02 -0.03 -0.04 0.97 1.29 1xnqG1 VAL 69 HG23 0.07 0.01 -0.11 -0.04 0.95 0.87 1xnqG1 LYS 70 H 0.02 0.30 -0.49 -0.55 8.42 7.70 1xnqG1 LYS 70 HA -0.04 0.09 0.54 -0.75 4.32 4.15 1xnqG1 LYS 70 HB2 -0.02 0.11 0.09 -0.04 1.87 2.02 1xnqG1 LYS 70 HB3 -0.04 -0.05 -0.12 -0.04 1.79 1.54 1xnqG1 LYS 70 HG2 -0.09 0.04 -0.19 -0.04 1.46 1.17 1xnqG1 LYS 70 HG3 -0.06 0.23 -0.10 -0.04 1.46 1.49 1xnqG1 LYS 70 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.59 1xnqG1 LYS 70 HD3 -0.05 -0.04 -0.13 -0.04 1.68 1.41 1xnqG1 LYS 70 HE2 -0.08 -0.08 -0.13 -0.04 2.99 2.66 1xnqG1 LYS 70 HE3 -0.09 -0.02 -0.20 -0.04 2.99 2.64 1xnqG1 PRO 71 HA 0.12 0.06 0.56 -0.51 4.44 4.67 1xnqG1 PRO 71 HB2 0.20 0.08 0.02 -0.04 2.28 2.54 1xnqG1 PRO 71 HB3 0.47 0.03 0.16 -0.04 2.02 2.64 1xnqG1 PRO 71 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 1xnqG1 PRO 71 HG3 0.09 -0.03 0.07 -0.04 2.03 2.12 1xnqG1 PRO 71 HD2 -0.18 0.07 0.29 -0.04 3.68 3.82 1xnqG1 PRO 71 HD3 0.14 0.35 0.32 -0.04 3.65 4.42 1xnqG1 ARG 72 H 0.04 0.16 0.23 -0.55 8.46 8.34 1xnqG1 ARG 72 HA 0.00 0.16 0.68 -0.75 4.34 4.43 1xnqG1 ARG 72 HB2 0.00 -0.07 0.05 -0.04 1.90 1.85 1xnqG1 ARG 72 HB3 0.00 0.04 0.08 -0.04 1.80 1.88 1xnqG1 ARG 72 HG2 0.02 0.07 0.20 -0.04 1.67 1.93 1xnqG1 ARG 72 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1xnqG1 ARG 72 HD2 0.01 -0.06 0.01 -0.04 3.22 3.13 1xnqG1 ARG 72 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1xnqG1 MET 73 H 0.03 0.20 0.05 -0.55 8.47 8.20 1xnqG1 MET 73 HA -0.00 0.17 0.73 -0.75 4.52 4.67 1xnqG1 MET 73 HB2 0.01 0.04 -0.01 -0.04 2.15 2.16 1xnqG1 MET 73 HB3 0.01 -0.03 -0.10 -0.04 2.03 1.87 1xnqG1 MET 73 HG2 0.01 -0.06 -0.35 -0.04 2.63 2.19 1xnqG1 MET 73 HG3 0.01 0.03 -0.13 -0.04 2.56 2.43 1xnqG1 MET 73 HE3 0.01 0.01 -0.19 -0.04 2.10 1.88 1xnqG1 GLU 74 H -0.01 0.56 0.22 -0.55 8.60 8.81 1xnqG1 GLU 74 HA 0.03 0.12 0.49 -0.75 4.29 4.17 1xnqG1 GLU 74 HB2 0.06 -0.02 0.05 -0.04 2.09 2.14 1xnqG1 GLU 74 HB3 0.03 0.01 -0.37 -0.04 1.99 1.62 1xnqG1 GLU 74 HG2 -0.06 0.06 -0.26 -0.04 2.34 2.03 1xnqG1 GLU 74 HG3 -0.04 0.11 -0.42 -0.04 2.34 1.95 1xnqG1 VAL 75 H 0.00 0.16 0.07 -0.55 8.24 7.93 1xnqG1 VAL 75 HA -0.03 0.34 0.82 -0.75 4.13 4.51 1xnqG1 VAL 75 HB 0.01 -0.02 -0.35 -0.04 2.12 1.72 1xnqG1 VAL 75 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 1xnqG1 VAL 75 HG23 0.02 -0.02 -0.62 -0.04 0.95 0.29 1xnqG1 ARG 76 H -0.07 0.95 0.26 -0.55 8.46 9.05 1xnqG1 ARG 76 HA -0.08 0.07 0.91 -0.75 4.34 4.49 1xnqG1 ARG 76 HB2 -0.62 0.09 0.11 -0.04 1.90 1.44 1xnqG1 ARG 76 HB3 -0.59 0.05 0.01 -0.04 1.80 1.24 1xnqG1 ARG 76 HG2 -0.21 -0.02 -0.04 -0.04 1.67 1.36 1xnqG1 ARG 76 HG3 -0.26 0.00 -0.36 -0.04 1.67 1.01 1xnqG1 ARG 76 HD2 -0.70 0.06 -0.06 -0.04 3.22 2.47 1xnqG1 ARG 76 HD3 -0.71 -0.01 -0.02 -0.04 3.22 2.43 1xnqG1 SER 77 H 0.05 0.09 0.08 -0.55 8.46 8.14 1xnqG1 SER 77 HA 0.13 0.03 0.21 -0.75 4.49 4.09 1xnqG1 SER 77 HB2 0.07 0.00 0.03 -0.04 3.95 4.01 1xnqG1 SER 77 HB3 0.11 -0.01 0.01 -0.04 3.93 4.01 1xnqG1 ARG 78 H 0.17 0.19 0.10 -0.55 8.46 8.36 1xnqG1 ARG 78 HA 0.15 0.06 0.65 -0.75 4.34 4.44 1xnqG1 ARG 78 HB2 0.79 0.18 -0.14 -0.04 1.90 2.69 1xnqG1 ARG 78 HB3 0.28 0.03 0.06 -0.04 1.80 2.14 1xnqG1 ARG 78 HG2 -0.13 0.12 -0.06 -0.04 1.67 1.57 1xnqG1 ARG 78 HG3 -0.52 -0.06 0.14 -0.04 1.67 1.18 1xnqG1 ARG 78 HD2 0.21 0.09 -0.01 -0.04 3.22 3.48 1xnqG1 ARG 78 HD3 0.19 -0.02 -0.03 -0.04 3.22 3.32 1xnqG1 ARG 79 H -0.10 0.17 0.19 -0.55 8.46 8.17 1xnqG1 ARG 79 HA -0.09 0.20 0.84 -0.75 4.34 4.53 1xnqG1 ARG 79 HB2 -0.07 0.02 0.12 -0.04 1.90 1.92 1xnqG1 ARG 79 HB3 -0.12 0.00 0.13 -0.04 1.80 1.77 1xnqG1 ARG 79 HG2 -0.07 0.02 -0.00 -0.04 1.67 1.58 1xnqG1 ARG 79 HG3 -0.07 0.03 0.00 -0.04 1.67 1.59 1xnqG1 ARG 79 HD2 -0.10 -0.05 -0.06 -0.04 3.22 2.96 1xnqG1 ARG 79 HD3 -0.13 0.05 0.04 -0.04 3.22 3.14 1xnqG1 VAL 80 H -0.20 0.66 0.33 -0.55 8.24 8.48 1xnqG1 VAL 80 HA -0.21 0.22 0.92 -0.75 4.13 4.30 1xnqG1 VAL 80 HB -0.20 0.02 0.08 -0.04 2.12 1.98 1xnqG1 VAL 80 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.67 1xnqG1 VAL 80 HG23 -0.77 0.05 -0.04 -0.04 0.95 0.15 1xnqG1 GLY 81 H -0.13 0.18 -0.08 -0.55 8.43 7.86 1xnqG1 GLY 81 HA2 -0.08 0.01 0.32 -0.51 4.01 3.74 1xnqG1 GLY 81 HA3 -0.09 0.07 0.35 -0.51 4.01 3.83 1xnqG1 GLY 82 H -0.11 -0.17 -0.23 -0.55 8.43 7.38 1xnqG1 GLY 82 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.69 1xnqG1 GLY 82 HA3 -0.07 0.23 0.82 -0.51 4.01 4.49 1xnqG1 ALA 83 H -0.18 -0.06 0.04 -0.55 8.40 7.65 1xnqG1 ALA 83 HA -0.12 0.10 0.44 -0.75 4.34 4.01 1xnqG1 ALA 83 HB3 -0.38 0.08 -0.07 -0.04 1.41 0.99 1xnqG1 ASN 84 H -0.07 0.23 0.11 -0.55 8.53 8.25 1xnqG1 ASN 84 HA -0.06 0.38 1.05 -0.75 4.76 5.37 1xnqG1 ASN 84 HB2 0.01 0.00 0.18 -0.04 2.88 3.03 1xnqG1 ASN 84 HB3 0.03 0.00 -0.01 -0.04 2.79 2.76 1xnqG1 ASN 84 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 1xnqG1 ASN 84 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1xnqG1 TYR 85 H 0.04 0.59 0.21 -0.55 8.29 8.59 1xnqG1 TYR 85 HA -0.18 0.11 0.89 -0.75 4.56 4.63 1xnqG1 TYR 85 HB2 0.06 0.03 0.03 -0.04 3.06 3.14 1xnqG1 TYR 85 HB3 -0.45 0.07 -0.14 -0.04 2.98 2.42 1xnqG1 TYR 85 HD2 0.22 0.07 -0.21 -0.04 7.15 7.18 1xnqG1 TYR 85 HE2 0.16 0.01 -0.08 -0.04 6.85 6.91 1xnqG1 GLN 86 H -0.07 0.16 0.12 -0.55 8.47 8.14 1xnqG1 GLN 86 HA 0.06 0.02 0.22 -0.75 4.36 3.91 1xnqG1 GLN 86 HB2 -0.03 -0.00 0.12 -0.04 2.15 2.20 1xnqG1 GLN 86 HB3 0.01 0.02 -0.16 -0.04 2.02 1.85 1xnqG1 GLN 86 HG2 0.01 0.01 0.03 -0.04 2.40 2.42 1xnqG1 GLN 86 HG3 0.01 0.04 -0.04 -0.04 2.39 2.35 1xnqG1 GLN 86 HE21 0.04 -0.11 -0.10 -0.04 6.97 6.76 1xnqG1 GLN 86 HE22 0.02 0.06 -0.24 -0.04 7.69 7.49 1xnqG1 VAL 87 H 0.13 0.73 0.18 -0.55 8.24 8.73 1xnqG1 VAL 87 HA 0.12 0.14 0.85 -0.75 4.13 4.49 1xnqG1 VAL 87 HB 0.31 0.06 0.11 -0.04 2.12 2.56 1xnqG1 VAL 87 HG13 0.22 0.09 -0.22 -0.04 0.97 1.02 1xnqG1 VAL 87 HG23 0.35 0.03 -0.09 -0.04 0.95 1.20 1xnqG1 PRO 88 HA -0.00 0.26 0.66 -0.51 4.44 4.85 1xnqG1 PRO 88 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 1xnqG1 PRO 88 HB3 0.03 -0.15 -0.01 -0.04 2.02 1.85 1xnqG1 PRO 88 HG2 0.06 0.09 0.06 -0.04 2.03 2.20 1xnqG1 PRO 88 HG3 0.06 -0.13 -0.08 -0.04 2.03 1.83 1xnqG1 PRO 88 HD2 0.13 0.13 -0.02 -0.04 3.68 3.87 1xnqG1 PRO 88 HD3 0.12 0.21 0.10 -0.04 3.65 4.04 1xnqG1 MET 89 H -0.03 0.55 0.35 -0.55 8.47 8.79 1xnqG1 MET 89 HA 0.00 0.01 0.53 -0.75 4.52 4.30 1xnqG1 MET 89 HB2 -0.07 -0.00 0.07 -0.04 2.15 2.10 1xnqG1 MET 89 HB3 -0.01 0.23 0.10 -0.04 2.03 2.31 1xnqG1 MET 89 HG2 -0.15 -0.03 -0.33 -0.04 2.63 2.08 1xnqG1 MET 89 HG3 -0.21 -0.04 -0.09 -0.04 2.56 2.18 1xnqG1 MET 89 HE3 -0.56 -0.04 -0.03 -0.04 2.10 1.44 1xnqG1 GLU 90 H -0.01 0.08 0.16 -0.55 8.60 8.28 1xnqG1 GLU 90 HA -0.01 0.21 0.57 -0.75 4.29 4.30 1xnqG1 GLU 90 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.04 1xnqG1 GLU 90 HB3 -0.01 0.06 0.01 -0.04 1.99 2.00 1xnqG1 GLU 90 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.34 1xnqG1 GLU 90 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 1xnqG1 VAL 91 H -0.02 0.57 0.13 -0.55 8.24 8.36 1xnqG1 VAL 91 HA -0.06 0.08 0.74 -0.75 4.13 4.14 1xnqG1 VAL 91 HB -0.03 0.20 0.07 -0.04 2.12 2.31 1xnqG1 VAL 91 HG13 -0.07 -0.01 -0.25 -0.04 0.97 0.59 1xnqG1 VAL 91 HG23 -0.01 -0.01 -0.38 -0.04 0.95 0.50 1xnqG1 SER 92 H -0.05 0.16 0.07 -0.55 8.46 8.09 1xnqG1 SER 92 HA -0.03 0.14 0.29 -0.75 4.49 4.13 1xnqG1 SER 92 HB2 -0.03 0.02 0.10 -0.04 3.95 4.01 1xnqG1 SER 92 HB3 -0.03 0.13 0.13 -0.04 3.93 4.12 1xnqG1 PRO 93 HA -0.04 0.15 0.39 -0.51 4.44 4.44 1xnqG1 PRO 93 HB2 -0.02 0.02 0.02 -0.04 2.28 2.25 1xnqG1 PRO 93 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 1xnqG1 PRO 93 HG2 -0.02 -0.08 0.09 -0.04 2.03 1.98 1xnqG1 PRO 93 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1xnqG1 PRO 93 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 1xnqG1 PRO 93 HD3 -0.02 0.20 0.19 -0.04 3.65 3.98 1xnqG1 ARG 94 H -0.03 0.08 -0.33 -0.55 8.46 7.62 1xnqG1 ARG 94 HA -0.04 0.09 0.44 -0.75 4.34 4.07 1xnqG1 ARG 94 HB2 -0.03 0.03 0.06 -0.04 1.90 1.92 1xnqG1 ARG 94 HB3 -0.03 -0.04 0.09 -0.04 1.80 1.78 1xnqG1 ARG 94 HG2 -0.03 0.05 -0.05 -0.04 1.67 1.60 1xnqG1 ARG 94 HG3 -0.05 0.02 -0.38 -0.04 1.67 1.23 1xnqG1 ARG 94 HD2 -0.04 -0.04 -0.00 -0.04 3.22 3.11 1xnqG1 ARG 94 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 1xnqG1 ARG 95 H -0.06 0.10 -0.07 -0.55 8.46 7.88 1xnqG1 ARG 95 HA -0.10 0.01 0.36 -0.75 4.34 3.85 1xnqG1 ARG 95 HB2 -0.07 -0.03 0.08 -0.04 1.90 1.84 1xnqG1 ARG 95 HB3 -0.08 0.08 -0.02 -0.04 1.80 1.73 1xnqG1 ARG 95 HG2 -0.13 0.02 -0.07 -0.04 1.67 1.45 1xnqG1 ARG 95 HG3 -0.09 -0.03 0.03 -0.04 1.67 1.54 1xnqG1 ARG 95 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1xnqG1 ARG 95 HD3 -0.08 0.02 -0.05 -0.04 3.22 3.07 1xnqG1 GLN 96 H -0.08 0.53 -0.57 -0.55 8.47 7.80 1xnqG1 GLN 96 HA -0.14 0.11 0.32 -0.75 4.36 3.90 1xnqG1 GLN 96 HB2 -0.06 0.24 -0.15 -0.04 2.15 2.14 1xnqG1 GLN 96 HB3 -0.07 0.06 0.05 -0.04 2.02 2.02 1xnqG1 GLN 96 HG2 -0.06 -0.08 -0.17 -0.04 2.40 2.05 1xnqG1 GLN 96 HG3 -0.06 0.09 -0.13 -0.04 2.39 2.25 1xnqG1 GLN 96 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 1xnqG1 GLN 96 HE22 -0.04 -0.09 -0.02 -0.04 7.69 7.50 1xnqG1 GLN 97 H -0.09 0.43 -0.14 -0.55 8.47 8.13 1xnqG1 GLN 97 HA -0.12 0.07 0.45 -0.75 4.36 4.01 1xnqG1 GLN 97 HB2 -0.07 0.05 0.11 -0.04 2.15 2.20 1xnqG1 GLN 97 HB3 -0.07 0.11 0.14 -0.04 2.02 2.16 1xnqG1 GLN 97 HG2 -0.06 -0.04 -0.21 -0.04 2.40 2.05 1xnqG1 GLN 97 HG3 -0.07 -0.02 0.02 -0.04 2.39 2.28 1xnqG1 GLN 97 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.79 1xnqG1 GLN 97 HE22 -0.02 0.01 -0.11 -0.04 7.69 7.53 1xnqG1 SER 98 H -0.13 0.41 -0.14 -0.55 8.46 8.06 1xnqG1 SER 98 HA -0.11 -0.01 0.36 -0.75 4.49 3.97 1xnqG1 SER 98 HB2 -0.15 0.09 0.07 -0.04 3.95 3.92 1xnqG1 SER 98 HB3 -0.11 -0.03 0.01 -0.04 3.93 3.76 1xnqG1 LEU 99 H -0.32 0.61 -0.21 -0.55 8.37 7.89 1xnqG1 LEU 99 HA -0.75 -0.03 0.42 -0.75 4.35 3.24 1xnqG1 LEU 99 HB2 -0.62 0.22 0.18 -0.04 1.64 1.38 1xnqG1 LEU 99 HB3 -1.84 -0.01 0.02 -0.04 1.64 -0.23 1xnqG1 LEU 99 HG -0.31 0.01 0.07 -0.04 1.64 1.37 1xnqG1 LEU 99 HD13 -0.18 -0.00 -0.07 -0.04 0.93 0.63 1xnqG1 LEU 99 HD23 -0.29 -0.03 0.00 -0.04 0.89 0.53 1xnqG1 ALA 100 H -0.37 0.44 -0.21 -0.55 8.40 7.71 1xnqG1 ALA 100 HA -0.11 0.10 0.26 -0.75 4.34 3.84 1xnqG1 ALA 100 HB3 -0.12 0.03 0.02 -0.04 1.41 1.30 1xnqG1 LEU 101 H -0.11 0.62 -0.08 -0.55 8.37 8.24 1xnqG1 LEU 101 HA 0.14 -0.05 0.38 -0.75 4.35 4.07 1xnqG1 LEU 101 HB2 -0.01 0.10 0.05 -0.04 1.64 1.74 1xnqG1 LEU 101 HB3 0.17 -0.07 -0.03 -0.04 1.64 1.66 1xnqG1 LEU 101 HG -0.04 0.26 0.05 -0.04 1.64 1.87 1xnqG1 LEU 101 HD13 0.07 -0.04 -0.12 -0.04 0.93 0.80 1xnqG1 LEU 101 HD23 0.04 -0.04 -0.03 -0.04 0.89 0.81 1xnqG1 ARG 102 H -0.15 0.63 -0.21 -0.55 8.46 8.17 1xnqG1 ARG 102 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 1xnqG1 ARG 102 HB2 -0.11 0.03 0.12 -0.04 1.90 1.90 1xnqG1 ARG 102 HB3 -0.26 0.07 0.20 -0.04 1.80 1.77 1xnqG1 ARG 102 HG2 0.12 -0.03 -0.23 -0.04 1.67 1.50 1xnqG1 ARG 102 HG3 0.02 -0.02 0.01 -0.04 1.67 1.63 1xnqG1 ARG 102 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1xnqG1 ARG 102 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.17 1xnqG1 TRP 103 H -0.15 0.75 -0.01 -0.55 7.97 8.01 1xnqG1 TRP 103 HA 0.02 -0.06 0.31 -0.75 4.62 4.14 1xnqG1 TRP 103 HB2 0.01 0.18 0.14 -0.04 3.23 3.53 1xnqG1 TRP 103 HB3 0.01 -0.11 0.04 -0.04 3.23 3.13 1xnqG1 TRP 103 HD1 0.00 -0.09 -0.01 -0.04 7.22 7.08 1xnqG1 TRP 103 HE1 -0.01 -0.04 -0.00 -0.04 10.20 10.11 1xnqG1 TRP 103 HE3 -0.01 0.06 -0.01 -0.04 7.59 7.59 1xnqG1 TRP 103 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.32 1xnqG1 TRP 103 HZ3 -0.02 0.16 0.08 -0.04 7.13 7.31 1xnqG1 TRP 103 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.14 1xnqG1 LEU 104 H 0.23 0.61 -0.23 -0.55 8.37 8.43 1xnqG1 LEU 104 HA 0.18 -0.09 0.38 -0.75 4.35 4.06 1xnqG1 LEU 104 HB2 0.40 0.11 0.16 -0.04 1.64 2.26 1xnqG1 LEU 104 HB3 0.32 -0.09 -0.02 -0.04 1.64 1.81 1xnqG1 LEU 104 HG 0.11 0.37 0.03 -0.04 1.64 2.10 1xnqG1 LEU 104 HD13 -0.14 -0.04 -0.10 -0.04 0.93 0.61 1xnqG1 LEU 104 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.78 1xnqG1 VAL 105 H 0.21 0.48 -0.01 -0.55 8.24 8.37 1xnqG1 VAL 105 HA 0.09 -0.10 0.31 -0.75 4.13 3.67 1xnqG1 VAL 105 HB -0.01 0.15 0.06 -0.04 2.12 2.29 1xnqG1 VAL 105 HG13 -0.06 0.03 -0.12 -0.04 0.97 0.78 1xnqG1 VAL 105 HG23 -0.31 -0.01 -0.07 -0.04 0.95 0.53 1xnqG1 GLN 106 H 0.13 0.59 -0.31 -0.55 8.47 8.33 1xnqG1 GLN 106 HA 0.06 0.02 0.36 -0.75 4.36 4.04 1xnqG1 GLN 106 HB2 0.19 0.07 0.11 -0.04 2.15 2.47 1xnqG1 GLN 106 HB3 0.09 -0.06 -0.09 -0.04 2.02 1.93 1xnqG1 GLN 106 HG2 0.08 -0.03 -0.03 -0.04 2.40 2.37 1xnqG1 GLN 106 HG3 0.12 0.12 -0.11 -0.04 2.39 2.47 1xnqG1 GLN 106 HE21 0.15 -0.03 -0.05 -0.04 6.97 7.00 1xnqG1 GLN 106 HE22 0.09 0.00 -0.06 -0.04 7.69 7.68 1xnqG1 ALA 107 H 0.12 0.90 0.08 -0.55 8.40 8.95 1xnqG1 ALA 107 HA 0.03 0.02 0.39 -0.75 4.34 4.04 1xnqG1 ALA 107 HB3 0.06 -0.03 0.07 -0.04 1.41 1.46 1xnqG1 ALA 108 H 0.11 0.83 0.04 -0.55 8.40 8.83 1xnqG1 ALA 108 HA 0.08 -0.06 0.37 -0.75 4.34 3.98 1xnqG1 ALA 108 HB3 0.12 -0.01 -0.06 -0.04 1.41 1.42 1xnqG1 ASN 109 H 0.05 0.63 -0.16 -0.55 8.53 8.51 1xnqG1 ASN 109 HA 0.03 -0.05 0.32 -0.75 4.76 4.31 1xnqG1 ASN 109 HB2 0.03 0.20 0.12 -0.04 2.88 3.18 1xnqG1 ASN 109 HB3 0.02 -0.06 0.13 -0.04 2.79 2.84 1xnqG1 ASN 109 HD21 -0.02 -0.09 0.03 -0.04 7.03 6.91 1xnqG1 ASN 109 HD22 0.01 0.22 0.02 -0.04 7.74 7.94 1xnqG1 GLN 110 H 0.04 0.50 -0.97 -0.55 8.47 7.49 1xnqG1 GLN 110 HA 0.02 0.09 0.88 -0.75 4.36 4.60 1xnqG1 GLN 110 HB2 0.02 0.17 0.23 -0.04 2.15 2.54 1xnqG1 GLN 110 HB3 0.01 -0.16 0.09 -0.04 2.02 1.93 1xnqG1 GLN 110 HG2 0.02 0.22 -0.04 -0.04 2.40 2.55 1xnqG1 GLN 110 HG3 0.01 -0.13 -0.00 -0.04 2.39 2.22 1xnqG1 GLN 110 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 1xnqG1 GLN 110 HE22 0.00 -0.06 0.01 -0.04 7.69 7.61 1xnqG1 ARG 111 H 0.04 0.64 0.17 -0.55 8.46 8.75 1xnqG1 ARG 111 HA 0.03 -0.04 0.42 -0.75 4.34 4.00 1xnqG1 ARG 111 HB2 0.06 0.25 0.23 -0.04 1.90 2.39 1xnqG1 ARG 111 HB3 0.06 -0.20 0.17 -0.04 1.80 1.79 1xnqG1 ARG 111 HG2 0.05 -0.07 0.10 -0.04 1.67 1.71 1xnqG1 ARG 111 HG3 0.05 0.02 0.09 -0.04 1.67 1.79 1xnqG1 ARG 111 HD2 0.09 0.09 0.18 -0.04 3.22 3.53 1xnqG1 ARG 111 HD3 0.12 -0.10 0.10 -0.04 3.22 3.30 1xnqG1 PRO 112 HA 0.02 0.27 0.76 -0.51 4.44 4.99 1xnqG1 PRO 112 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 1xnqG1 PRO 112 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 1xnqG1 PRO 112 HG2 0.04 -0.04 0.06 -0.04 2.03 2.04 1xnqG1 PRO 112 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1xnqG1 PRO 112 HD2 0.04 0.02 0.24 -0.04 3.68 3.95 1xnqG1 PRO 112 HD3 0.02 0.18 0.14 -0.04 3.65 3.95 1xnqG1 GLU 113 H 0.06 0.06 0.01 -0.55 8.60 8.18 1xnqG1 GLU 113 HA 0.04 -0.00 0.42 -0.75 4.29 3.99 1xnqG1 GLU 113 HB2 0.02 -0.06 -0.06 -0.04 2.09 1.96 1xnqG1 GLU 113 HB3 0.09 0.01 0.07 -0.04 1.99 2.12 1xnqG1 GLU 113 HG2 0.07 0.06 0.05 -0.04 2.34 2.47 1xnqG1 GLU 113 HG3 0.06 -0.08 -0.09 -0.04 2.34 2.20 1xnqG1 ARG 114 H 0.02 0.07 0.19 -0.55 8.46 8.18 1xnqG1 ARG 114 HA 0.01 0.18 0.31 -0.75 4.34 4.09 1xnqG1 ARG 114 HB2 0.01 -0.11 0.11 -0.04 1.90 1.87 1xnqG1 ARG 114 HB3 0.01 0.00 0.03 -0.04 1.80 1.80 1xnqG1 ARG 114 HG2 0.01 0.09 0.08 -0.04 1.67 1.81 1xnqG1 ARG 114 HG3 0.01 -0.02 0.14 -0.04 1.67 1.76 1xnqG1 ARG 114 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 1xnqG1 ARG 114 HD3 0.01 0.01 0.03 -0.04 3.22 3.22 1xnqG1 ARG 115 H 0.00 0.02 -0.14 -0.55 8.46 7.79 1xnqG1 ARG 115 HA -0.00 0.08 0.52 -0.75 4.34 4.18 1xnqG1 ARG 115 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.88 1xnqG1 ARG 115 HB3 -0.01 -0.07 -0.03 -0.04 1.80 1.65 1xnqG1 ARG 115 HG2 -0.00 0.05 0.01 -0.04 1.67 1.69 1xnqG1 ARG 115 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 1xnqG1 ARG 115 HD2 -0.00 0.05 0.00 -0.04 3.22 3.23 1xnqG1 ARG 115 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 1xnqG1 ALA 116 H 0.00 0.18 0.20 -0.55 8.40 8.24 1xnqG1 ALA 116 HA 0.01 0.20 0.31 -0.75 4.34 4.11 1xnqG1 ALA 116 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1xnqG1 ALA 117 H -0.00 0.10 -0.06 -0.55 8.40 7.89 1xnqG1 ALA 117 HA 0.02 0.08 0.27 -0.75 4.34 3.95 1xnqG1 ALA 117 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 1xnqG1 VAL 118 H -0.05 0.12 -0.57 -0.55 8.24 7.19 1xnqG1 VAL 118 HA -0.21 0.03 0.35 -0.75 4.13 3.55 1xnqG1 VAL 118 HB -0.09 0.18 0.09 -0.04 2.12 2.26 1xnqG1 VAL 118 HG13 -0.48 -0.01 -0.12 -0.04 0.97 0.32 1xnqG1 VAL 118 HG23 -0.08 -0.04 -0.01 -0.04 0.95 0.78 1xnqG1 ARG 119 H -0.03 0.49 -0.03 -0.55 8.46 8.34 1xnqG1 ARG 119 HA 0.06 -0.07 0.34 -0.75 4.34 3.91 1xnqG1 ARG 119 HB2 0.04 0.12 0.04 -0.04 1.90 2.05 1xnqG1 ARG 119 HB3 0.06 0.08 -0.06 -0.04 1.80 1.83 1xnqG1 ARG 119 HG2 0.05 -0.24 -0.01 -0.04 1.67 1.42 1xnqG1 ARG 119 HG3 0.02 0.14 -0.08 -0.04 1.67 1.71 1xnqG1 ARG 119 HD2 0.04 0.17 -0.09 -0.04 3.22 3.30 1xnqG1 ARG 119 HD3 0.03 0.20 -0.27 -0.04 3.22 3.13 1xnqG1 ILE 120 H 0.05 0.37 -0.42 -0.55 8.25 7.70 1xnqG1 ILE 120 HA 0.18 0.03 0.39 -0.75 4.18 4.02 1xnqG1 ILE 120 HB 0.13 0.09 0.08 -0.04 1.89 2.14 1xnqG1 ILE 120 HG12 0.18 -0.02 -0.08 -0.04 1.49 1.52 1xnqG1 ILE 120 HG13 0.20 0.00 -0.06 -0.04 1.21 1.31 1xnqG1 ILE 120 HG23 0.45 -0.02 -0.17 -0.04 0.93 1.15 1xnqG1 ILE 120 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.70 1xnqG1 ALA 121 H 0.01 0.53 0.05 -0.55 8.40 8.45 1xnqG1 ALA 121 HA 0.04 -0.03 0.35 -0.75 4.34 3.94 1xnqG1 ALA 121 HB3 -0.06 -0.00 0.15 -0.04 1.41 1.45 1xnqG1 HIS 122 H 0.01 0.80 -0.09 -0.55 8.41 8.58 1xnqG1 HIS 122 HA 0.03 0.03 0.43 -0.75 4.63 4.36 1xnqG1 HIS 122 HB2 0.03 0.07 0.02 -0.04 3.26 3.35 1xnqG1 HIS 122 HB3 0.02 -0.04 -0.03 -0.04 3.20 3.12 1xnqG1 HIS 122 HD2 0.02 -0.04 -0.06 -0.04 6.97 6.84 1xnqG1 HIS 122 HE1 0.01 0.04 -0.05 -0.04 7.75 7.71 1xnqG1 GLU 123 H 0.14 0.83 -0.01 -0.55 8.60 9.02 1xnqG1 GLU 123 HA 0.08 -0.07 0.37 -0.75 4.29 3.91 1xnqG1 GLU 123 HB2 0.11 0.09 0.20 -0.04 2.09 2.45 1xnqG1 GLU 123 HB3 0.14 0.07 0.17 -0.04 1.99 2.33 1xnqG1 GLU 123 HG2 0.12 0.06 0.06 -0.04 2.34 2.55 1xnqG1 GLU 123 HG3 0.10 -0.01 -0.10 -0.04 2.34 2.29 1xnqG1 LEU 124 H 0.11 0.85 -0.17 -0.55 8.37 8.62 1xnqG1 LEU 124 HA 0.04 -0.03 0.37 -0.75 4.35 3.97 1xnqG1 LEU 124 HB2 0.08 0.20 0.14 -0.04 1.64 2.02 1xnqG1 LEU 124 HB3 0.07 -0.10 -0.08 -0.04 1.64 1.49 1xnqG1 LEU 124 HG 0.16 0.23 0.00 -0.04 1.64 1.99 1xnqG1 LEU 124 HD13 0.19 -0.04 -0.12 -0.04 0.93 0.91 1xnqG1 LEU 124 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.74 1xnqG1 MET 125 H 0.08 0.59 -0.11 -0.55 8.47 8.48 1xnqG1 MET 125 HA 0.03 -0.02 0.44 -0.75 4.52 4.22 1xnqG1 MET 125 HB2 0.07 0.08 0.23 -0.04 2.15 2.49 1xnqG1 MET 125 HB3 0.03 -0.05 0.05 -0.04 2.03 2.02 1xnqG1 MET 125 HG2 0.05 -0.08 0.03 -0.04 2.63 2.60 1xnqG1 MET 125 HG3 0.09 0.44 0.14 -0.04 2.56 3.18 1xnqG1 MET 125 HE3 0.25 -0.04 -0.40 -0.04 2.10 1.88 1xnqG1 ASP 126 H 0.04 0.87 0.05 -0.55 8.40 8.82 1xnqG1 ASP 126 HA 0.00 -0.05 0.31 -0.75 4.63 4.14 1xnqG1 ASP 126 HB2 0.04 0.11 0.11 -0.04 2.71 2.93 1xnqG1 ASP 126 HB3 0.02 -0.00 -0.27 -0.04 2.70 2.40 1xnqG1 ALA 127 H 0.03 0.44 -0.53 -0.55 8.40 7.79 1xnqG1 ALA 127 HA 0.01 0.10 0.52 -0.75 4.34 4.21 1xnqG1 ALA 127 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1xnqG1 ALA 128 H 0.01 0.51 0.04 -0.55 8.40 8.40 1xnqG1 ALA 128 HA -0.01 -0.01 0.27 -0.75 4.34 3.83 1xnqG1 ALA 128 HB3 0.01 -0.01 0.14 -0.04 1.41 1.50 1xnqG1 GLU 129 H 0.00 0.51 -0.10 -0.55 8.60 8.47 1xnqG1 GLU 129 HA -0.00 -0.01 0.40 -0.75 4.29 3.93 1xnqG1 GLU 129 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 1xnqG1 GLU 129 HB3 -0.00 -0.04 -0.05 -0.04 1.99 1.85 1xnqG1 GLU 129 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1xnqG1 GLU 129 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 1xnqG1 GLY 130 H -0.00 0.36 -0.13 -0.55 8.43 8.11 1xnqG1 GLY 130 HA2 -0.00 0.10 0.28 -0.51 4.01 3.89 1xnqG1 GLY 130 HA3 -0.00 0.13 0.93 -0.51 4.01 4.55 1xnqG1 LYS 131 H -0.00 0.41 0.24 -0.55 8.42 8.52 1xnqG1 LYS 131 HA -0.01 0.20 0.79 -0.75 4.32 4.55 1xnqG1 LYS 131 HB2 -0.01 -0.20 0.15 -0.04 1.87 1.77 1xnqG1 LYS 131 HB3 -0.01 0.05 -0.05 -0.04 1.79 1.74 1xnqG1 LYS 131 HG2 -0.00 0.04 0.07 -0.04 1.46 1.52 1xnqG1 LYS 131 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.28 1xnqG1 LYS 131 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 1xnqG1 LYS 131 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.62 1xnqG1 LYS 131 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1xnqG1 LYS 131 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1xnqG1 GLY 132 H -0.01 0.08 0.04 -0.55 8.43 8.00 1xnqG1 GLY 132 HA2 0.00 -0.01 0.36 -0.51 4.01 3.85 1xnqG1 GLY 132 HA3 0.01 0.16 0.47 -0.51 4.01 4.14 1xnqG1 GLY 133 H 0.00 0.17 0.09 -0.55 8.43 8.14 1xnqG1 GLY 133 HA2 -0.04 0.06 0.30 -0.51 4.01 3.83 1xnqG1 GLY 133 HA3 -0.01 0.11 0.31 -0.51 4.01 3.90 1xnqG1 ALA 134 H 0.03 0.07 -0.21 -0.55 8.40 7.74 1xnqG1 ALA 134 HA 0.05 0.06 0.30 -0.75 4.34 3.99 1xnqG1 ALA 134 HB3 0.11 0.02 -0.01 -0.04 1.41 1.48 1xnqG1 VAL 135 H 0.02 0.16 -0.19 -0.55 8.24 7.68 1xnqG1 VAL 135 HA 0.04 0.04 0.18 -0.75 4.13 3.64 1xnqG1 VAL 135 HB 0.01 0.17 -0.13 -0.04 2.12 2.13 1xnqG1 VAL 135 HG13 -0.01 0.05 -0.37 -0.04 0.97 0.60 1xnqG1 VAL 135 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 1xnqG1 LYS 136 H -0.06 0.26 -0.79 -0.55 8.42 7.27 1xnqG1 LYS 136 HA -0.07 0.06 0.45 -0.75 4.32 4.01 1xnqG1 LYS 136 HB2 -0.06 -0.04 -0.06 -0.04 1.87 1.67 1xnqG1 LYS 136 HB3 -0.10 0.09 0.15 -0.04 1.79 1.89 1xnqG1 LYS 136 HG2 -0.10 -0.05 -0.24 -0.04 1.46 1.02 1xnqG1 LYS 136 HG3 -0.06 -0.00 -0.04 -0.04 1.46 1.31 1xnqG1 LYS 136 HD2 -0.09 0.01 -0.05 -0.04 1.69 1.53 1xnqG1 LYS 136 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.49 1xnqG1 LYS 136 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 1xnqG1 LYS 136 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.80 1xnqG1 LYS 137 H -0.25 0.52 0.16 -0.55 8.42 8.30 1xnqG1 LYS 137 HA -0.37 -0.05 0.38 -0.75 4.32 3.52 1xnqG1 LYS 137 HB2 -1.18 0.10 0.15 -0.04 1.87 0.90 1xnqG1 LYS 137 HB3 -1.15 -0.05 0.07 -0.04 1.79 0.61 1xnqG1 LYS 137 HG2 -0.34 -0.07 0.08 -0.04 1.46 1.09 1xnqG1 LYS 137 HG3 -0.30 0.24 0.16 -0.04 1.46 1.52 1xnqG1 LYS 137 HD2 -0.52 -0.00 0.05 -0.04 1.69 1.18 1xnqG1 LYS 137 HD3 -0.56 -0.03 0.02 -0.04 1.68 1.07 1xnqG1 LYS 137 HE2 -0.08 -0.04 -0.12 -0.04 2.99 2.71 1xnqG1 LYS 137 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 1xnqG1 LYS 138 H -0.38 0.40 -0.34 -0.55 8.42 7.54 1xnqG1 LYS 138 HA -0.14 -0.04 0.36 -0.75 4.32 3.74 1xnqG1 LYS 138 HB2 0.25 0.05 0.05 -0.04 1.87 2.17 1xnqG1 LYS 138 HB3 0.02 0.20 0.04 -0.04 1.79 2.01 1xnqG1 LYS 138 HG2 0.23 -0.18 -0.18 -0.04 1.46 1.29 1xnqG1 LYS 138 HG3 0.18 0.08 -0.38 -0.04 1.46 1.31 1xnqG1 LYS 138 HD2 0.03 0.08 -0.12 -0.04 1.69 1.64 1xnqG1 LYS 138 HD3 0.04 -0.14 -0.54 -0.04 1.68 1.00 1xnqG1 LYS 138 HE2 0.06 -0.11 -0.09 -0.04 2.99 2.81 1xnqG1 LYS 138 HE3 0.05 0.41 -0.01 -0.04 2.99 3.40 1xnqG1 GLU 139 H -0.10 0.46 -0.14 -0.55 8.60 8.28 1xnqG1 GLU 139 HA -0.03 -0.01 0.45 -0.75 4.29 3.95 1xnqG1 GLU 139 HB2 -0.06 0.04 0.19 -0.04 2.09 2.21 1xnqG1 GLU 139 HB3 -0.04 -0.10 0.04 -0.04 1.99 1.85 1xnqG1 GLU 139 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.27 1xnqG1 GLU 139 HG3 -0.03 0.48 0.21 -0.04 2.34 2.96 1xnqG1 ASP 140 H -0.14 0.61 -0.07 -0.55 8.40 8.26 1xnqG1 ASP 140 HA -0.06 0.01 0.44 -0.75 4.63 4.26 1xnqG1 ASP 140 HB2 -0.17 0.10 0.17 -0.04 2.71 2.76 1xnqG1 ASP 140 HB3 -0.09 -0.07 -0.02 -0.04 2.70 2.48 1xnqG1 VAL 141 H -0.15 0.82 0.02 -0.55 8.24 8.37 1xnqG1 VAL 141 HA -0.02 -0.08 0.42 -0.75 4.13 3.70 1xnqG1 VAL 141 HB 0.02 0.20 0.28 -0.04 2.12 2.57 1xnqG1 VAL 141 HG13 0.13 0.00 -0.01 -0.04 0.97 1.06 1xnqG1 VAL 141 HG23 -0.06 0.02 0.04 -0.04 0.95 0.91 1xnqG1 GLU 142 H 0.01 0.61 0.06 -0.55 8.60 8.74 1xnqG1 GLU 142 HA 0.02 -0.05 0.28 -0.75 4.29 3.79 1xnqG1 GLU 142 HB2 0.01 0.11 0.10 -0.04 2.09 2.27 1xnqG1 GLU 142 HB3 0.01 -0.06 0.06 -0.04 1.99 1.95 1xnqG1 GLU 142 HG2 0.05 -0.10 0.19 -0.04 2.34 2.43 1xnqG1 GLU 142 HG3 0.06 0.26 0.21 -0.04 2.34 2.83 1xnqG1 ARG 143 H -0.02 0.23 -0.78 -0.55 8.46 7.33 1xnqG1 ARG 143 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 1xnqG1 ARG 143 HB2 -0.03 0.14 0.20 -0.04 1.90 2.17 1xnqG1 ARG 143 HB3 -0.03 0.17 0.24 -0.04 1.80 2.14 1xnqG1 ARG 143 HG2 -0.01 -0.02 -0.16 -0.04 1.67 1.44 1xnqG1 ARG 143 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.60 1xnqG1 ARG 143 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.12 1xnqG1 ARG 143 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 1xnqG1 MET 144 H -0.01 0.45 -0.00 -0.55 8.47 8.36 1xnqG1 MET 144 HA 0.00 -0.05 0.24 -0.75 4.52 3.96 1xnqG1 MET 144 HB2 0.00 0.05 0.08 -0.04 2.15 2.25 1xnqG1 MET 144 HB3 0.01 -0.14 -0.13 -0.04 2.03 1.73 1xnqG1 MET 144 HG2 -0.00 -0.06 -0.02 -0.04 2.63 2.51 1xnqG1 MET 144 HG3 -0.02 0.21 0.08 -0.04 2.56 2.79 1xnqG1 MET 144 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1xnqG1 ALA 145 H 0.01 0.52 -0.22 -0.55 8.40 8.16 1xnqG1 ALA 145 HA 0.02 -0.15 0.07 -0.75 4.34 3.52 1xnqG1 ALA 145 HB3 0.01 0.01 -0.26 -0.04 1.41 1.12 1xnqG1 GLU 146 H 0.02 -0.06 0.03 -0.55 8.60 8.05 1xnqG1 GLU 146 HA 0.00 -0.31 0.46 -0.75 4.29 3.69 1xnqG1 GLU 146 HB2 0.00 -0.10 -0.07 -0.04 2.09 1.88 1xnqG1 GLU 146 HB3 0.00 0.41 -0.18 -0.04 1.99 2.18 1xnqG1 GLU 146 HG2 -0.01 -0.15 0.02 -0.04 2.34 2.16 1xnqG1 GLU 146 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.27 1xnqG1 ALA 147 H 0.02 -3.09 0.49 -0.55 8.40 5.28 1xnqG1 ALA 147 HA -0.00 -0.02 0.37 -0.75 4.34 3.94 1xnqG1 ALA 147 HB3 0.01 0.16 0.12 -0.04 1.41 1.66 1xnqG1 ASN 148 H 0.03 -1.36 0.45 -0.55 8.53 7.09 1xnqG1 ASN 148 HA 0.16 0.15 0.57 -0.75 4.76 4.88 1xnqG1 ASN 148 HB2 0.08 0.00 -0.05 -0.04 2.88 2.87 1xnqG1 ASN 148 HB3 0.21 0.16 0.24 -0.04 2.79 3.36 1xnqG1 ASN 148 HD21 0.02 -0.04 -0.19 -0.04 7.03 6.78 1xnqG1 ASN 148 HD22 0.03 0.51 -0.40 -0.04 7.74 7.84 1xnqG1 ARG 149 H -0.00 -0.02 0.29 -0.55 8.46 8.17 1xnqG1 ARG 149 HA 0.00 0.14 0.48 -0.75 4.34 4.22 1xnqG1 ARG 149 HB2 -0.01 -0.01 0.21 -0.04 1.90 2.06 1xnqG1 ARG 149 HB3 -0.04 0.07 0.05 -0.04 1.80 1.84 1xnqG1 ARG 149 HG2 -0.04 -0.01 0.19 -0.04 1.67 1.77 1xnqG1 ARG 149 HG3 -0.01 0.03 0.13 -0.04 1.67 1.79 1xnqG1 ARG 149 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.15 1xnqG1 ARG 149 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1xnqG1 ALA 150 H -0.18 -0.03 -1.02 -0.55 8.40 6.62 1xnqG1 ALA 150 HA -0.28 0.13 0.52 -0.75 4.34 3.95 1xnqG1 ALA 150 HB3 -0.65 0.02 0.01 -0.04 1.41 0.75 1xnqG1 TYR 151 H -0.15 0.65 0.00 -0.55 8.29 8.24 1xnqG1 TYR 151 HA -0.25 0.14 0.77 -0.75 4.56 4.47 1xnqG1 TYR 151 HB2 -0.13 0.17 0.07 -0.04 3.06 3.13 1xnqG1 TYR 151 HB3 -0.55 -0.03 0.09 -0.04 2.98 2.45 1xnqG1 TYR 151 HD2 -0.30 0.14 0.07 -0.04 7.15 7.02 1xnqG1 TYR 151 HE2 -0.42 0.01 0.00 -0.04 6.85 6.40 1xnqG1 ALA 152 H 0.02 0.25 -0.49 -0.55 8.40 7.64 1xnqG1 ALA 152 HA 0.09 0.23 0.37 -0.75 4.34 4.27 1xnqG1 ALA 152 HB3 0.04 -0.00 0.08 -0.04 1.41 1.48 1xnqG1 HIS 153 H 0.50 0.09 -0.63 -0.55 8.41 7.83 1xnqG1 HIS 153 HA 0.08 0.13 0.58 -0.75 4.63 4.66 1xnqG1 HIS 153 HB2 0.11 -0.03 0.11 -0.04 3.26 3.42 1xnqG1 HIS 153 HB3 0.03 0.00 0.03 -0.04 3.20 3.22 1xnqG1 HIS 153 HD2 0.21 -0.04 -0.04 -0.04 6.97 7.05 1xnqG1 HIS 153 HE1 -0.45 0.02 0.06 -0.04 7.75 7.33 1xnqG1 TYR 154 H -0.01 0.61 -0.37 -0.55 8.29 7.97 1xnqG1 TYR 154 HA -0.05 0.04 0.59 -0.75 4.56 4.38 1xnqG1 TYR 154 HB2 0.11 0.19 0.14 -0.04 3.06 3.45 1xnqG1 TYR 154 HB3 0.05 -0.05 0.11 -0.04 2.98 3.05 1xnqG1 TYR 154 HD2 -0.19 -0.00 -0.26 -0.04 7.15 6.66 1xnqG1 TYR 154 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.81 1xnqG1 ARG 155 H 0.18 0.34 -0.79 -0.55 8.46 7.64 1xnqG1 ARG 155 HA 0.16 0.15 0.28 -0.75 4.34 4.18 1xnqG1 ARG 155 HB2 0.12 -0.11 0.07 -0.04 1.90 1.94 1xnqG1 ARG 155 HB3 0.13 -0.02 -0.05 -0.04 1.80 1.82 1xnqG1 ARG 155 HG2 0.12 0.09 0.07 -0.04 1.67 1.91 1xnqG1 ARG 155 HG3 0.09 -0.06 0.05 -0.04 1.67 1.71 1xnqG1 ARG 155 HD2 0.07 -0.06 0.03 -0.04 3.22 3.22 1xnqG1 ARG 155 HD3 0.09 -0.01 0.03 -0.04 3.22 3.29 1xnqG1 TRP 156 H 0.18 -0.01 -0.24 -0.55 7.97 7.35 1xnqG1 TRP 156 HA 0.03 -0.01 0.13 -0.75 4.62 4.02 1xnqG1 TRP 156 HB2 0.06 0.17 -0.18 -0.04 3.23 3.24 1xnqG1 TRP 156 HB3 0.04 0.23 0.45 -0.04 3.23 3.92 1xnqG1 TRP 156 HD1 0.02 -0.04 0.04 -0.04 7.22 7.19 1xnqG1 TRP 156 HE1 0.01 -0.04 0.01 -0.04 10.20 10.14 1xnqG1 TRP 156 HE3 0.06 0.08 -0.03 -0.04 7.59 7.66 1xnqG1 TRP 156 HZ2 0.01 -0.06 0.01 -0.04 7.44 7.36 1xnqG1 TRP 156 HZ3 0.04 0.14 -0.22 -0.04 7.13 7.05 1xnqG1 TRP 156 HH2 0.02 0.06 0.08 -0.04 7.19 7.31