============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 19 0.900 -4.940 5.422 7.069 -99.200 -91.000 TYR 23 0.840 6.322 4.568 10.209 -99.200 -91.000 TYR 24 0.840 6.165 2.679 6.016 -99.200 -91.000 PHE 25 1.000 7.409 7.047 0.656 -99.200 -91.000 PHE 28 1.000 7.146 11.215 13.009 -99.200 -91.000 PHE 35 1.000 13.648 3.418 5.957 -99.200 -91.000 TRP 46 1.040 8.843 7.560 -9.982 -99.200 -91.000 TRP6 46 1.020 6.663 7.639 -8.989 -99.200 -91.000 PHE 55 1.000 12.044 -1.677 5.155 -99.200 -91.000 PHE 65 1.000 5.790 -6.813 -5.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7aA9 MET 1 HA 0.00 -0.00 0.13 -0.75 4.52 3.89 1s7aA9 MET 1 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 1s7aA9 MET 1 HB3 0.00 -0.01 0.05 -0.04 2.03 2.04 1s7aA9 MET 1 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.58 1s7aA9 MET 1 HG3 0.00 -0.11 -0.12 -0.04 2.56 2.30 1s7aA9 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1s7aA9 ALA 2 H 0.00 0.16 0.08 -0.55 8.40 8.10 1s7aA9 ALA 2 HA 0.00 -0.05 0.31 -0.75 4.34 3.84 1s7aA9 ALA 2 HB3 0.00 -0.01 -0.14 -0.04 1.41 1.23 1s7aA9 GLU 3 H 0.00 -0.04 -0.75 -0.55 8.60 7.27 1s7aA9 GLU 3 HA 0.00 -0.06 0.23 -0.75 4.29 3.71 1s7aA9 GLU 3 HB2 0.00 -0.02 -0.71 -0.04 2.09 1.32 1s7aA9 GLU 3 HB3 0.00 0.03 0.18 -0.04 1.99 2.16 1s7aA9 GLU 3 HG2 0.00 -0.03 0.08 -0.04 2.34 2.34 1s7aA9 GLU 3 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25 1s7aA9 ASN 4 H 0.00 -0.00 0.16 -0.55 8.53 8.14 1s7aA9 ASN 4 HA 0.00 0.02 0.46 -0.75 4.76 4.48 1s7aA9 ASN 4 HB2 0.00 -0.05 0.18 -0.04 2.88 2.97 1s7aA9 ASN 4 HB3 0.00 0.00 0.01 -0.04 2.79 2.77 1s7aA9 ASN 4 HD21 0.00 0.13 -0.08 -0.04 7.03 7.04 1s7aA9 ASN 4 HD22 0.00 -0.08 0.04 -0.04 7.74 7.66 1s7aA9 GLY 5 H 0.00 0.11 0.12 -0.55 8.43 8.12 1s7aA9 GLY 5 HA2 0.00 0.13 0.89 -0.51 4.01 4.53 1s7aA9 GLY 5 HA3 0.00 0.05 0.27 -0.51 4.01 3.83 1s7aA9 ASP 6 H 0.00 0.15 0.08 -0.55 8.40 8.08 1s7aA9 ASP 6 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1s7aA9 ASP 6 HB2 0.00 0.01 -0.21 -0.04 2.71 2.47 1s7aA9 ASP 6 HB3 0.01 0.10 0.02 -0.04 2.70 2.78 1s7aA9 ASN 7 H 0.01 0.17 0.15 -0.55 8.53 8.30 1s7aA9 ASN 7 HA 0.01 0.19 0.96 -0.75 4.76 5.16 1s7aA9 ASN 7 HB2 0.01 0.04 -0.03 -0.04 2.88 2.86 1s7aA9 ASN 7 HB3 0.01 -0.11 0.18 -0.04 2.79 2.83 1s7aA9 ASN 7 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1s7aA9 ASN 7 HD22 0.00 0.05 0.01 -0.04 7.74 7.77 1s7aA9 GLU 8 H 0.01 0.27 0.13 -0.55 8.60 8.46 1s7aA9 GLU 8 HA 0.01 0.13 0.52 -0.75 4.29 4.19 1s7aA9 GLU 8 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 1s7aA9 GLU 8 HB3 0.01 0.03 0.00 -0.04 1.99 1.98 1s7aA9 GLU 8 HG2 0.01 -0.04 0.09 -0.04 2.34 2.36 1s7aA9 GLU 8 HG3 0.01 0.09 0.03 -0.04 2.34 2.43 1s7aA9 LYS 9 H 0.01 0.10 -0.05 -0.55 8.42 7.92 1s7aA9 LYS 9 HA 0.01 0.11 0.37 -0.75 4.32 4.05 1s7aA9 LYS 9 HB2 0.01 -0.06 0.13 -0.04 1.87 1.90 1s7aA9 LYS 9 HB3 0.01 0.07 -0.03 -0.04 1.79 1.80 1s7aA9 LYS 9 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1s7aA9 LYS 9 HG3 0.01 0.01 0.06 -0.04 1.46 1.49 1s7aA9 LYS 9 HD2 0.00 -0.03 0.06 -0.04 1.69 1.68 1s7aA9 LYS 9 HD3 0.00 0.06 0.03 -0.04 1.68 1.73 1s7aA9 LYS 9 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1s7aA9 LYS 9 HE3 0.00 -0.09 0.07 -0.04 2.99 2.93 1s7aA9 MET 10 H 0.01 0.09 -0.24 -0.55 8.47 7.78 1s7aA9 MET 10 HA 0.01 0.08 0.43 -0.75 4.52 4.29 1s7aA9 MET 10 HB2 0.01 0.05 0.04 -0.04 2.15 2.20 1s7aA9 MET 10 HB3 0.01 -0.02 0.08 -0.04 2.03 2.05 1s7aA9 MET 10 HG2 0.01 0.10 0.10 -0.04 2.63 2.79 1s7aA9 MET 10 HG3 0.01 0.08 -0.19 -0.04 2.56 2.42 1s7aA9 MET 10 HE3 0.01 0.01 -0.04 -0.04 2.10 2.03 1s7aA9 ALA 11 H 0.01 0.26 -0.25 -0.55 8.40 7.87 1s7aA9 ALA 11 HA 0.01 0.05 0.40 -0.75 4.34 4.04 1s7aA9 ALA 11 HB3 0.01 0.05 0.17 -0.04 1.41 1.60 1s7aA9 ALA 12 H 0.01 0.65 -0.13 -0.55 8.40 8.38 1s7aA9 ALA 12 HA 0.03 0.03 0.47 -0.75 4.34 4.11 1s7aA9 ALA 12 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1s7aA9 LEU 13 H 0.02 0.37 -0.27 -0.55 8.37 7.94 1s7aA9 LEU 13 HA 0.02 0.01 0.41 -0.75 4.35 4.04 1s7aA9 LEU 13 HB2 0.02 0.08 0.14 -0.04 1.64 1.83 1s7aA9 LEU 13 HB3 0.01 0.11 0.20 -0.04 1.64 1.93 1s7aA9 LEU 13 HG 0.02 -0.06 -0.01 -0.04 1.64 1.55 1s7aA9 LEU 13 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1s7aA9 LEU 13 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1s7aA9 GLU 14 H 0.01 0.54 -0.24 -0.55 8.60 8.37 1s7aA9 GLU 14 HA 0.01 -0.03 0.43 -0.75 4.29 3.94 1s7aA9 GLU 14 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 1s7aA9 GLU 14 HB3 -0.00 0.18 0.20 -0.04 1.99 2.32 1s7aA9 GLU 14 HG2 -0.01 -0.04 0.14 -0.04 2.34 2.40 1s7aA9 GLU 14 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 1s7aA9 ALA 15 H -0.01 0.36 -0.17 -0.55 8.40 8.03 1s7aA9 ALA 15 HA -0.19 0.04 0.48 -0.75 4.34 3.91 1s7aA9 ALA 15 HB3 -0.02 0.04 0.09 -0.04 1.41 1.49 1s7aA9 LYS 16 H 0.03 0.62 -0.08 -0.55 8.42 8.44 1s7aA9 LYS 16 HA 0.16 0.00 0.37 -0.75 4.32 4.10 1s7aA9 LYS 16 HB2 0.05 0.27 0.23 -0.04 1.87 2.38 1s7aA9 LYS 16 HB3 0.05 -0.00 -0.00 -0.04 1.79 1.79 1s7aA9 LYS 16 HG2 0.07 -0.02 0.04 -0.04 1.46 1.51 1s7aA9 LYS 16 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.42 1s7aA9 LYS 16 HD2 0.08 -0.03 0.10 -0.04 1.69 1.80 1s7aA9 LYS 16 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1s7aA9 LYS 16 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1s7aA9 LYS 16 HE3 0.06 0.01 -0.19 -0.04 2.99 2.82 1s7aA9 ILE 17 H 0.03 0.54 -0.28 -0.55 8.25 7.99 1s7aA9 ILE 17 HA 0.08 0.04 0.48 -0.75 4.18 4.02 1s7aA9 ILE 17 HB 0.04 0.17 0.17 -0.04 1.89 2.23 1s7aA9 ILE 17 HG12 0.06 -0.05 0.01 -0.04 1.49 1.47 1s7aA9 ILE 17 HG13 0.04 0.05 0.04 -0.04 1.21 1.30 1s7aA9 ILE 17 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 1s7aA9 ILE 17 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 1s7aA9 CYS 18 H -0.02 0.47 -0.16 -0.55 8.50 8.25 1s7aA9 CYS 18 HA 0.06 -0.03 0.36 -0.75 4.58 4.21 1s7aA9 CYS 18 HB2 -0.20 0.10 0.23 -0.04 2.97 3.06 1s7aA9 CYS 18 HB3 -0.09 -0.11 0.02 -0.04 2.97 2.75 1s7aA9 HIS 19 H -0.11 0.74 -0.17 -0.55 8.41 8.33 1s7aA9 HIS 19 HA 0.04 -0.02 0.36 -0.75 4.63 4.26 1s7aA9 HIS 19 HB2 0.02 0.19 0.14 -0.04 3.26 3.57 1s7aA9 HIS 19 HB3 0.00 -0.04 -0.00 -0.04 3.20 3.12 1s7aA9 HIS 19 HD2 0.01 -0.04 -0.23 -0.04 6.97 6.66 1s7aA9 HIS 19 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1s7aA9 GLN 20 H 0.15 0.38 -0.43 -0.55 8.47 8.02 1s7aA9 GLN 20 HA 0.01 0.03 0.41 -0.75 4.36 4.04 1s7aA9 GLN 20 HB2 0.19 0.27 0.25 -0.04 2.15 2.81 1s7aA9 GLN 20 HB3 0.32 -0.09 0.01 -0.04 2.02 2.22 1s7aA9 GLN 20 HG2 0.04 -0.06 0.05 -0.04 2.40 2.39 1s7aA9 GLN 20 HG3 0.09 0.12 0.11 -0.04 2.39 2.67 1s7aA9 GLN 20 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.91 1s7aA9 GLN 20 HE22 0.01 0.19 0.12 -0.04 7.69 7.97 1s7aA9 ILE 21 H 0.27 0.50 -0.10 -0.55 8.25 8.36 1s7aA9 ILE 21 HA 0.84 -0.05 0.34 -0.75 4.18 4.56 1s7aA9 ILE 21 HB 0.23 0.20 0.14 -0.04 1.89 2.41 1s7aA9 ILE 21 HG12 0.26 0.21 0.10 -0.04 1.49 2.01 1s7aA9 ILE 21 HG13 0.19 -0.02 -0.04 -0.04 1.21 1.30 1s7aA9 ILE 21 HG23 0.37 -0.03 -0.10 -0.04 0.93 1.13 1s7aA9 ILE 21 HD13 0.26 -0.03 -0.05 -0.04 0.88 1.02 1s7aA9 GLU 22 H 0.19 0.52 -0.43 -0.55 8.60 8.33 1s7aA9 GLU 22 HA 0.18 -0.04 0.32 -0.75 4.29 3.99 1s7aA9 GLU 22 HB2 0.17 0.11 0.19 -0.04 2.09 2.52 1s7aA9 GLU 22 HB3 0.12 0.05 -0.00 -0.04 1.99 2.12 1s7aA9 GLU 22 HG2 0.10 0.02 0.03 -0.04 2.34 2.45 1s7aA9 GLU 22 HG3 0.12 -0.09 -0.01 -0.04 2.34 2.32 1s7aA9 TYR 23 H 0.03 0.49 -0.31 -0.55 8.29 7.95 1s7aA9 TYR 23 HA -0.11 0.03 0.42 -0.75 4.56 4.15 1s7aA9 TYR 23 HB2 -0.23 -0.02 0.12 -0.04 3.06 2.89 1s7aA9 TYR 23 HB3 -0.61 0.34 0.28 -0.04 2.98 2.94 1s7aA9 TYR 23 HD2 -1.18 0.03 -0.01 -0.04 7.15 5.95 1s7aA9 TYR 23 HE2 0.09 -0.03 -0.06 -0.04 6.85 6.81 1s7aA9 TYR 24 H -0.66 0.36 -0.12 -0.55 8.29 7.33 1s7aA9 TYR 24 HA -0.58 0.03 0.52 -0.75 4.56 3.78 1s7aA9 TYR 24 HB2 -0.45 0.04 -0.03 -0.04 3.06 2.58 1s7aA9 TYR 24 HB3 -0.23 -0.08 0.03 -0.04 2.98 2.66 1s7aA9 TYR 24 HD2 0.10 0.03 0.08 -0.04 7.15 7.31 1s7aA9 TYR 24 HE2 0.15 -0.11 -0.51 -0.04 6.85 6.34 1s7aA9 PHE 25 H 0.23 0.59 -0.04 -0.55 8.34 8.57 1s7aA9 PHE 25 HA 0.02 0.07 0.66 -0.75 4.62 4.61 1s7aA9 PHE 25 HB2 0.11 0.18 0.03 -0.04 3.15 3.43 1s7aA9 PHE 25 HB3 0.04 0.08 -0.01 -0.04 3.06 3.13 1s7aA9 PHE 25 HD2 0.09 0.06 -0.00 -0.04 7.28 7.39 1s7aA9 PHE 25 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 1s7aA9 PHE 25 HZ 0.05 0.03 -0.11 -0.04 7.32 7.25 1s7aA9 GLY 26 H 0.12 0.56 -0.09 -0.55 8.43 8.47 1s7aA9 GLY 26 HA2 0.10 -0.00 0.36 -0.51 4.01 3.96 1s7aA9 GLY 26 HA3 0.07 0.12 0.48 -0.51 4.01 4.17 1s7aA9 ASP 27 H 0.10 1.87 0.40 -0.55 8.40 10.22 1s7aA9 ASP 27 HA 0.04 -0.02 0.35 -0.75 4.63 4.24 1s7aA9 ASP 27 HB2 0.08 0.20 -0.11 -0.04 2.71 2.84 1s7aA9 ASP 27 HB3 0.04 0.01 0.17 -0.04 2.70 2.89 1s7aA9 PHE 28 H 0.15 0.11 -1.43 -0.55 8.34 6.62 1s7aA9 PHE 28 HA -0.05 0.10 0.56 -0.75 4.62 4.49 1s7aA9 PHE 28 HB2 -0.04 0.13 0.10 -0.04 3.15 3.29 1s7aA9 PHE 28 HB3 -0.14 0.06 0.08 -0.04 3.06 3.02 1s7aA9 PHE 28 HD2 -0.02 0.04 -0.03 -0.04 7.28 7.22 1s7aA9 PHE 28 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 1s7aA9 PHE 28 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1s7aA9 ASN 29 H -0.06 0.22 -0.10 -0.55 8.53 8.04 1s7aA9 ASN 29 HA -0.21 0.03 0.51 -0.75 4.76 4.34 1s7aA9 ASN 29 HB2 -0.30 0.16 0.41 -0.04 2.88 3.11 1s7aA9 ASN 29 HB3 -0.23 -0.04 0.09 -0.04 2.79 2.58 1s7aA9 ASN 29 HD21 -0.18 0.04 -0.12 -0.04 7.03 6.73 1s7aA9 ASN 29 HD22 -0.09 -0.05 -0.04 -0.04 7.74 7.52 1s7aA9 LEU 30 H -0.11 0.14 -0.22 -0.55 8.37 7.63 1s7aA9 LEU 30 HA -0.19 -0.05 0.36 -0.75 4.35 3.71 1s7aA9 LEU 30 HB2 -0.04 0.10 -0.01 -0.04 1.64 1.65 1s7aA9 LEU 30 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.54 1s7aA9 LEU 30 HG -0.14 0.04 0.11 -0.04 1.64 1.61 1s7aA9 LEU 30 HD13 0.15 -0.06 0.16 -0.04 0.93 1.14 1s7aA9 LEU 30 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 1s7aA9 PRO 31 HA -0.08 0.05 0.25 -0.51 4.44 4.15 1s7aA9 PRO 31 HB2 -0.17 -0.02 -0.02 -0.04 2.28 2.03 1s7aA9 PRO 31 HB3 -0.09 -0.12 0.12 -0.04 2.02 1.88 1s7aA9 PRO 31 HG2 -0.17 0.02 0.21 -0.04 2.03 2.05 1s7aA9 PRO 31 HG3 -0.07 0.28 0.08 -0.04 2.03 2.28 1s7aA9 PRO 31 HD2 -0.17 0.09 -1.34 -0.04 3.68 2.22 1s7aA9 PRO 31 HD3 -0.07 -0.04 -0.37 -0.04 3.65 3.13 1s7aA9 ARG 32 H -0.17 0.25 -0.56 -0.55 8.46 7.42 1s7aA9 ARG 32 HA -0.10 0.16 0.72 -0.75 4.34 4.37 1s7aA9 ARG 32 HB2 -0.14 0.02 -0.26 -0.04 1.90 1.47 1s7aA9 ARG 32 HB3 -0.12 -0.03 -0.05 -0.04 1.80 1.56 1s7aA9 ARG 32 HG2 -0.06 -0.10 0.14 -0.04 1.67 1.61 1s7aA9 ARG 32 HG3 -0.07 0.07 0.09 -0.04 1.67 1.72 1s7aA9 ARG 32 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.07 1s7aA9 ARG 32 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.11 1s7aA9 ASP 33 H -0.22 0.63 0.19 -0.55 8.40 8.45 1s7aA9 ASP 33 HA -0.37 -0.08 0.46 -0.75 4.63 3.89 1s7aA9 ASP 33 HB2 -0.37 0.20 0.00 -0.04 2.71 2.50 1s7aA9 ASP 33 HB3 -0.85 -0.34 0.02 -0.04 2.70 1.49 1s7aA9 LYS 34 H -0.15 0.19 0.34 -0.55 8.42 8.25 1s7aA9 LYS 34 HA -0.11 0.17 0.46 -0.75 4.32 4.10 1s7aA9 LYS 34 HB2 0.09 -0.09 0.14 -0.04 1.87 1.97 1s7aA9 LYS 34 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1s7aA9 LYS 34 HG2 0.02 -0.01 0.27 -0.04 1.46 1.70 1s7aA9 LYS 34 HG3 0.03 -0.02 0.10 -0.04 1.46 1.53 1s7aA9 LYS 34 HD2 -0.08 -0.07 -0.22 -0.04 1.69 1.28 1s7aA9 LYS 34 HD3 -0.05 0.26 0.11 -0.04 1.68 1.96 1s7aA9 LYS 34 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1s7aA9 LYS 34 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1s7aA9 PHE 35 H 0.03 0.11 0.05 -0.55 8.34 7.97 1s7aA9 PHE 35 HA 0.05 0.13 0.44 -0.75 4.62 4.48 1s7aA9 PHE 35 HB2 0.20 0.04 0.04 -0.04 3.15 3.39 1s7aA9 PHE 35 HB3 0.13 0.05 0.12 -0.04 3.06 3.33 1s7aA9 PHE 35 HD2 0.09 0.03 -0.08 -0.04 7.28 7.29 1s7aA9 PHE 35 HE2 -0.13 0.06 0.00 -0.04 7.38 7.27 1s7aA9 PHE 35 HZ -0.12 0.08 0.01 -0.04 7.32 7.24 1s7aA9 LEU 36 H -1.90 0.07 -0.28 -0.55 8.37 5.71 1s7aA9 LEU 36 HA -0.04 0.02 0.36 -0.75 4.35 3.93 1s7aA9 LEU 36 HB2 -1.20 -0.07 0.03 -0.04 1.64 0.36 1s7aA9 LEU 36 HB3 -0.48 0.19 -0.09 -0.04 1.64 1.22 1s7aA9 LEU 36 HG -0.64 0.11 -0.12 -0.04 1.64 0.94 1s7aA9 LEU 36 HD13 -0.12 -0.00 -0.00 -0.04 0.93 0.76 1s7aA9 LEU 36 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.69 1s7aA9 LYS 37 H -0.31 0.30 -0.54 -0.55 8.42 7.31 1s7aA9 LYS 37 HA -0.08 0.03 0.35 -0.75 4.32 3.86 1s7aA9 LYS 37 HB2 -0.16 0.40 0.22 -0.04 1.87 2.29 1s7aA9 LYS 37 HB3 -0.07 0.02 0.00 -0.04 1.79 1.70 1s7aA9 LYS 37 HG2 -0.08 -0.04 0.04 -0.04 1.46 1.35 1s7aA9 LYS 37 HG3 -0.08 0.06 -0.02 -0.04 1.46 1.38 1s7aA9 LYS 37 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 1s7aA9 LYS 37 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.52 1s7aA9 LYS 37 HE2 -0.05 0.06 -0.02 -0.04 2.99 2.94 1s7aA9 LYS 37 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1s7aA9 GLU 38 H -0.03 0.29 -0.47 -0.55 8.60 7.84 1s7aA9 GLU 38 HA 0.01 0.07 0.43 -0.75 4.29 4.05 1s7aA9 GLU 38 HB2 0.07 0.24 0.26 -0.04 2.09 2.62 1s7aA9 GLU 38 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 1s7aA9 GLU 38 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1s7aA9 GLU 38 HG3 0.05 -0.06 0.04 -0.04 2.34 2.34 1s7aA9 GLN 39 H 0.06 0.35 -0.07 -0.55 8.47 8.27 1s7aA9 GLN 39 HA 0.08 0.06 0.48 -0.75 4.36 4.23 1s7aA9 GLN 39 HB2 0.13 0.06 0.19 -0.04 2.15 2.49 1s7aA9 GLN 39 HB3 0.15 -0.03 0.02 -0.04 2.02 2.11 1s7aA9 GLN 39 HG2 0.16 -0.06 0.05 -0.04 2.40 2.51 1s7aA9 GLN 39 HG3 0.11 -0.00 0.10 -0.04 2.39 2.55 1s7aA9 GLN 39 HE21 0.23 -0.09 -0.02 -0.04 6.97 7.04 1s7aA9 GLN 39 HE22 0.14 -0.03 0.07 -0.04 7.69 7.84 1s7aA9 ILE 40 H 0.05 0.68 -0.05 -0.55 8.25 8.38 1s7aA9 ILE 40 HA 0.03 -0.07 0.29 -0.75 4.18 3.68 1s7aA9 ILE 40 HB 0.05 0.13 0.10 -0.04 1.89 2.13 1s7aA9 ILE 40 HG12 0.02 0.04 -0.01 -0.04 1.49 1.50 1s7aA9 ILE 40 HG13 -0.04 0.01 0.02 -0.04 1.21 1.15 1s7aA9 ILE 40 HG23 -0.02 0.05 -0.06 -0.04 0.93 0.85 1s7aA9 ILE 40 HD13 0.13 -0.03 0.05 -0.04 0.88 0.99 1s7aA9 LYS 41 H 0.01 0.40 -0.47 -0.55 8.42 7.80 1s7aA9 LYS 41 HA -0.01 0.01 0.47 -0.75 4.32 4.04 1s7aA9 LYS 41 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.91 1s7aA9 LYS 41 HB3 0.00 0.12 0.14 -0.04 1.79 2.01 1s7aA9 LYS 41 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.32 1s7aA9 LYS 41 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1s7aA9 LYS 41 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1s7aA9 LYS 41 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1s7aA9 LYS 41 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1s7aA9 LYS 41 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.92 1s7aA9 LEU 42 H 0.03 0.31 -0.31 -0.55 8.37 7.86 1s7aA9 LEU 42 HA 0.04 -0.05 0.39 -0.75 4.35 3.97 1s7aA9 LEU 42 HB2 0.07 0.05 0.36 -0.04 1.64 2.08 1s7aA9 LEU 42 HB3 0.08 -0.11 0.17 -0.04 1.64 1.74 1s7aA9 LEU 42 HG 0.05 -0.02 0.00 -0.04 1.64 1.63 1s7aA9 LEU 42 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 1s7aA9 LEU 42 HD23 0.07 0.00 0.10 -0.04 0.89 1.03 1s7aA9 ASP 43 H 0.07 0.07 -0.26 -0.55 8.40 7.74 1s7aA9 ASP 43 HA 0.05 0.12 0.61 -0.75 4.63 4.65 1s7aA9 ASP 43 HB2 0.05 0.19 -0.07 -0.04 2.71 2.84 1s7aA9 ASP 43 HB3 0.09 -0.06 -0.00 -0.04 2.70 2.69 1s7aA9 GLU 44 H 0.03 0.25 0.10 -0.55 8.60 8.43 1s7aA9 GLU 44 HA 0.01 0.01 0.33 -0.75 4.29 3.89 1s7aA9 GLU 44 HB2 0.18 -0.05 -0.69 -0.04 2.09 1.48 1s7aA9 GLU 44 HB3 0.40 0.04 0.11 -0.04 1.99 2.50 1s7aA9 GLU 44 HG2 0.07 -0.01 0.08 -0.04 2.34 2.44 1s7aA9 GLU 44 HG3 0.14 -0.04 -0.03 -0.04 2.34 2.38 1s7aA9 GLY 45 H -0.02 -0.03 -0.58 -0.55 8.43 7.25 1s7aA9 GLY 45 HA2 -0.12 0.36 0.46 -0.51 4.01 4.20 1s7aA9 GLY 45 HA3 -0.32 0.06 0.61 -0.51 4.01 3.85 1s7aA9 TRP 46 H 0.11 0.15 -0.09 -0.55 7.97 7.59 1s7aA9 TRP 46 HA -0.00 0.12 0.65 -0.75 4.62 4.63 1s7aA9 TRP 46 HB2 0.00 0.14 -0.02 -0.04 3.23 3.31 1s7aA9 TRP 46 HB3 -0.00 -0.11 -0.07 -0.04 3.23 3.00 1s7aA9 TRP 46 HD1 -0.01 0.05 -0.16 -0.04 7.22 7.06 1s7aA9 TRP 46 HE1 -0.01 -0.03 -0.08 -0.04 10.20 10.03 1s7aA9 TRP 46 HE3 -0.03 -0.07 -0.21 -0.04 7.59 7.24 1s7aA9 TRP 46 HZ2 -0.02 -0.01 -0.14 -0.04 7.44 7.22 1s7aA9 TRP 46 HZ3 -0.06 0.26 -0.06 -0.04 7.13 7.23 1s7aA9 TRP 46 HH2 -0.04 -0.02 -0.58 -0.04 7.19 6.51 1s7aA9 VAL 47 H 0.29 0.52 0.12 -0.55 8.24 8.63 1s7aA9 VAL 47 HA 0.17 0.19 0.86 -0.75 4.13 4.60 1s7aA9 VAL 47 HB 0.28 0.06 0.15 -0.04 2.12 2.56 1s7aA9 VAL 47 HG13 0.20 -0.02 0.02 -0.04 0.97 1.13 1s7aA9 VAL 47 HG23 0.22 0.05 -0.22 -0.04 0.95 0.96 1s7aA9 PRO 48 HA 0.03 0.28 0.81 -0.51 4.44 5.05 1s7aA9 PRO 48 HB2 -0.02 -0.16 0.12 -0.04 2.28 2.18 1s7aA9 PRO 48 HB3 -0.03 0.18 0.17 -0.04 2.02 2.30 1s7aA9 PRO 48 HG2 0.05 -0.04 0.17 -0.04 2.03 2.17 1s7aA9 PRO 48 HG3 0.04 0.17 0.14 -0.04 2.03 2.34 1s7aA9 PRO 48 HD2 0.11 -0.02 0.32 -0.04 3.68 4.05 1s7aA9 PRO 48 HD3 0.11 0.33 0.38 -0.04 3.65 4.43 1s7aA9 LEU 49 H 0.03 0.35 0.07 -0.55 8.37 8.28 1s7aA9 LEU 49 HA 0.20 0.06 0.27 -0.75 4.35 4.12 1s7aA9 LEU 49 HB2 0.51 0.04 0.00 -0.04 1.64 2.15 1s7aA9 LEU 49 HB3 0.33 0.03 0.05 -0.04 1.64 2.01 1s7aA9 LEU 49 HG 0.11 -0.05 -0.10 -0.04 1.64 1.56 1s7aA9 LEU 49 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1s7aA9 LEU 49 HD23 0.16 0.02 -0.15 -0.04 0.89 0.87 1s7aA9 GLU 50 H 0.13 0.02 -1.12 -0.55 8.60 7.09 1s7aA9 GLU 50 HA 0.39 0.08 0.40 -0.75 4.29 4.41 1s7aA9 GLU 50 HB2 0.13 0.06 0.03 -0.04 2.09 2.27 1s7aA9 GLU 50 HB3 0.12 0.01 0.07 -0.04 1.99 2.15 1s7aA9 GLU 50 HG2 0.08 -0.02 0.10 -0.04 2.34 2.45 1s7aA9 GLU 50 HG3 0.07 0.07 -0.01 -0.04 2.34 2.44 1s7aA9 ILE 51 H 0.12 0.42 -0.02 -0.55 8.25 8.22 1s7aA9 ILE 51 HA -0.03 0.07 0.36 -0.75 4.18 3.83 1s7aA9 ILE 51 HB 0.19 0.00 0.03 -0.04 1.89 2.07 1s7aA9 ILE 51 HG12 0.12 0.18 0.23 -0.04 1.49 1.98 1s7aA9 ILE 51 HG13 0.13 0.01 0.10 -0.04 1.21 1.41 1s7aA9 ILE 51 HG23 0.23 -0.00 -0.04 -0.04 0.93 1.08 1s7aA9 ILE 51 HD13 0.05 -0.00 0.00 -0.04 0.88 0.89 1s7aA9 MET 52 H 0.17 0.10 -0.37 -0.55 8.47 7.82 1s7aA9 MET 52 HA 0.18 0.03 0.46 -0.75 4.52 4.45 1s7aA9 MET 52 HB2 0.16 -0.07 0.05 -0.04 2.15 2.25 1s7aA9 MET 52 HB3 0.12 0.07 -0.10 -0.04 2.03 2.08 1s7aA9 MET 52 HG2 0.09 0.02 -0.08 -0.04 2.63 2.62 1s7aA9 MET 52 HG3 -0.11 0.00 -0.03 -0.04 2.56 2.38 1s7aA9 MET 52 HE3 -0.71 0.00 -0.08 -0.04 2.10 1.27 1s7aA9 ILE 53 H 0.15 0.95 0.04 -0.55 8.25 8.85 1s7aA9 ILE 53 HA -0.00 0.04 0.41 -0.75 4.18 3.88 1s7aA9 ILE 53 HB 0.11 0.17 0.26 -0.04 1.89 2.39 1s7aA9 ILE 53 HG12 -0.88 -0.11 0.01 -0.04 1.49 0.46 1s7aA9 ILE 53 HG13 -0.31 -0.04 0.19 -0.04 1.21 1.01 1s7aA9 ILE 53 HG23 -0.20 -0.02 -0.13 -0.04 0.93 0.53 1s7aA9 ILE 53 HD13 0.11 0.03 -0.05 -0.04 0.88 0.92 1s7aA9 LYS 54 H 0.02 0.49 -0.22 -0.55 8.42 8.16 1s7aA9 LYS 54 HA -0.03 0.09 0.56 -0.75 4.32 4.19 1s7aA9 LYS 54 HB2 -0.09 -0.06 0.06 -0.04 1.87 1.75 1s7aA9 LYS 54 HB3 -0.04 -0.04 0.06 -0.04 1.79 1.73 1s7aA9 LYS 54 HG2 -0.07 0.02 0.02 -0.04 1.46 1.39 1s7aA9 LYS 54 HG3 -0.12 0.05 0.03 -0.04 1.46 1.38 1s7aA9 LYS 54 HD2 -0.36 -0.05 -0.30 -0.04 1.69 0.94 1s7aA9 LYS 54 HD3 -0.19 -0.04 -0.05 -0.04 1.68 1.35 1s7aA9 LYS 54 HE2 -0.65 0.19 0.10 -0.04 2.99 2.59 1s7aA9 LYS 54 HE3 -0.61 -0.06 -0.02 -0.04 2.99 2.26 1s7aA9 PHE 55 H 0.10 0.16 -0.52 -0.55 8.34 7.54 1s7aA9 PHE 55 HA -0.06 0.01 0.51 -0.75 4.62 4.32 1s7aA9 PHE 55 HB2 -0.07 0.25 0.38 -0.04 3.15 3.67 1s7aA9 PHE 55 HB3 -0.08 -0.27 0.12 -0.04 3.06 2.79 1s7aA9 PHE 55 HD2 -0.11 -0.04 -0.02 -0.04 7.28 7.06 1s7aA9 PHE 55 HE2 -0.18 -0.02 -0.02 -0.04 7.38 7.12 1s7aA9 PHE 55 HZ -0.61 -0.05 0.00 -0.04 7.32 6.62 1s7aA9 ASN 56 H 0.22 0.19 0.22 -0.55 8.53 8.61 1s7aA9 ASN 56 HA 0.06 0.11 0.29 -0.75 4.76 4.47 1s7aA9 ASN 56 HB2 0.07 0.05 0.15 -0.04 2.88 3.11 1s7aA9 ASN 56 HB3 0.07 -0.01 0.01 -0.04 2.79 2.82 1s7aA9 ASN 56 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1s7aA9 ASN 56 HD22 0.01 0.01 -0.02 -0.04 7.74 7.71 1s7aA9 ARG 57 H 0.11 0.00 -0.39 -0.55 8.46 7.63 1s7aA9 ARG 57 HA 0.02 0.09 0.35 -0.75 4.34 4.04 1s7aA9 ARG 57 HB2 -0.14 -0.07 0.05 -0.04 1.90 1.69 1s7aA9 ARG 57 HB3 0.24 0.06 -0.04 -0.04 1.80 2.01 1s7aA9 ARG 57 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.53 1s7aA9 ARG 57 HG3 -0.21 0.00 0.01 -0.04 1.67 1.43 1s7aA9 ARG 57 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1s7aA9 ARG 57 HD3 -0.04 0.05 0.04 -0.04 3.22 3.23 1s7aA9 LEU 58 H 0.09 0.15 -0.20 -0.55 8.37 7.87 1s7aA9 LEU 58 HA 0.13 0.18 0.83 -0.75 4.35 4.74 1s7aA9 LEU 58 HB2 0.23 -0.05 -0.06 -0.04 1.64 1.72 1s7aA9 LEU 58 HB3 0.08 0.12 0.10 -0.04 1.64 1.89 1s7aA9 LEU 58 HG 0.09 0.10 -0.31 -0.04 1.64 1.48 1s7aA9 LEU 58 HD13 0.15 -0.02 0.07 -0.04 0.93 1.09 1s7aA9 LEU 58 HD23 0.11 -0.03 -0.12 -0.04 0.89 0.81 1s7aA9 ASN 59 H 0.09 0.64 0.10 -0.55 8.53 8.81 1s7aA9 ASN 59 HA 0.02 0.06 0.25 -0.75 4.76 4.34 1s7aA9 ASN 59 HB2 0.04 0.26 -0.17 -0.04 2.88 2.96 1s7aA9 ASN 59 HB3 0.05 -0.07 -0.23 -0.04 2.79 2.50 1s7aA9 ASN 59 HD21 0.02 -0.04 -0.28 -0.04 7.03 6.69 1s7aA9 ASN 59 HD22 -0.00 -0.07 -0.17 -0.04 7.74 7.46 1s7aA9 ARG 60 H 0.04 0.19 -0.81 -0.55 8.46 7.32 1s7aA9 ARG 60 HA 0.01 -0.01 0.26 -0.75 4.34 3.85 1s7aA9 ARG 60 HB2 0.02 0.23 0.04 -0.04 1.90 2.16 1s7aA9 ARG 60 HB3 0.02 0.02 -0.12 -0.04 1.80 1.68 1s7aA9 ARG 60 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 1s7aA9 ARG 60 HG3 0.01 -0.01 0.12 -0.04 1.67 1.74 1s7aA9 ARG 60 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1s7aA9 ARG 60 HD3 0.01 0.06 0.01 -0.04 3.22 3.25 1s7aA9 LEU 61 H 0.03 0.50 -0.68 -0.55 8.37 7.68 1s7aA9 LEU 61 HA 0.02 0.11 0.78 -0.75 4.35 4.50 1s7aA9 LEU 61 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 1s7aA9 LEU 61 HB3 0.04 -0.12 0.16 -0.04 1.64 1.67 1s7aA9 LEU 61 HG 0.02 -0.02 0.00 -0.04 1.64 1.60 1s7aA9 LEU 61 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 1s7aA9 LEU 61 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1s7aA9 THR 62 H 0.03 0.30 0.13 -0.55 8.28 8.19 1s7aA9 THR 62 HA -0.01 0.15 0.73 -0.75 4.39 4.51 1s7aA9 THR 62 HB 0.01 0.06 -0.33 -0.04 4.32 4.02 1s7aA9 THR 62 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 1s7aA9 THR 63 H -0.05 0.07 0.16 -0.55 8.28 7.91 1s7aA9 THR 63 HA -0.10 0.24 0.83 -0.75 4.39 4.61 1s7aA9 THR 63 HB -0.19 -0.07 0.02 -0.04 4.32 4.04 1s7aA9 THR 63 HG23 -0.08 -0.05 0.08 -0.04 1.22 1.12 1s7aA9 ASP 64 H -0.07 0.02 0.08 -0.55 8.40 7.88 1s7aA9 ASP 64 HA -0.12 0.11 0.46 -0.75 4.63 4.33 1s7aA9 ASP 64 HB2 -0.02 0.05 0.22 -0.04 2.71 2.91 1s7aA9 ASP 64 HB3 0.00 -0.26 0.17 -0.04 2.70 2.57 1s7aA9 PHE 65 H -0.28 0.29 0.31 -0.55 8.34 8.11 1s7aA9 PHE 65 HA 0.02 0.05 0.30 -0.75 4.62 4.24 1s7aA9 PHE 65 HB2 0.01 -0.05 0.17 -0.04 3.15 3.23 1s7aA9 PHE 65 HB3 0.01 0.08 0.03 -0.04 3.06 3.13 1s7aA9 PHE 65 HD2 0.02 -0.02 0.04 -0.04 7.28 7.27 1s7aA9 PHE 65 HE2 0.02 -0.05 -0.29 -0.04 7.38 7.02 1s7aA9 PHE 65 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 1s7aA9 ASN 66 H 0.13 0.03 -0.37 -0.55 8.53 7.77 1s7aA9 ASN 66 HA 0.07 0.16 0.46 -0.75 4.76 4.70 1s7aA9 ASN 66 HB2 0.06 -0.09 0.08 -0.04 2.88 2.89 1s7aA9 ASN 66 HB3 0.04 0.06 -0.05 -0.04 2.79 2.80 1s7aA9 ASN 66 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 1s7aA9 ASN 66 HD22 0.03 0.05 0.00 -0.04 7.74 7.78 1s7aA9 VAL 67 H 0.04 0.02 -0.13 -0.55 8.24 7.62 1s7aA9 VAL 67 HA 0.03 0.09 0.43 -0.75 4.13 3.92 1s7aA9 VAL 67 HB 0.01 -0.06 0.17 -0.04 2.12 2.20 1s7aA9 VAL 67 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1s7aA9 VAL 67 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1s7aA9 ILE 68 H 0.05 0.80 -0.16 -0.55 8.25 8.40 1s7aA9 ILE 68 HA 0.06 0.06 0.32 -0.75 4.18 3.86 1s7aA9 ILE 68 HB 0.05 -0.03 -0.28 -0.04 1.89 1.58 1s7aA9 ILE 68 HG12 0.09 -0.02 -0.07 -0.04 1.49 1.45 1s7aA9 ILE 68 HG13 0.08 0.11 -0.15 -0.04 1.21 1.21 1s7aA9 ILE 68 HG23 0.18 0.04 -0.10 -0.04 0.93 1.01 1s7aA9 ILE 68 HD13 0.15 -0.02 -0.19 -0.04 0.88 0.78 1s7aA9 VAL 69 H 0.10 0.51 -0.18 -0.55 8.24 8.12 1s7aA9 VAL 69 HA 0.07 -0.03 0.36 -0.75 4.13 3.77 1s7aA9 VAL 69 HB 0.03 0.02 0.10 -0.04 2.12 2.23 1s7aA9 VAL 69 HG13 0.10 -0.10 0.09 -0.04 0.97 1.02 1s7aA9 VAL 69 HG23 0.06 -0.07 0.11 -0.04 0.95 1.01 1s7aA9 GLU 70 H 0.04 0.37 -0.41 -0.55 8.60 8.06 1s7aA9 GLU 70 HA 0.02 0.02 0.37 -0.75 4.29 3.95 1s7aA9 GLU 70 HB2 0.03 0.33 0.27 -0.04 2.09 2.67 1s7aA9 GLU 70 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 1s7aA9 GLU 70 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 1s7aA9 GLU 70 HG3 0.02 -0.01 0.08 -0.04 2.34 2.38 1s7aA9 ALA 71 H 0.03 0.36 -0.36 -0.55 8.40 7.89 1s7aA9 ALA 71 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 1s7aA9 ALA 71 HB3 0.02 0.11 0.19 -0.04 1.41 1.69 1s7aA9 LEU 72 H 0.04 0.32 -0.24 -0.55 8.37 7.94 1s7aA9 LEU 72 HA 0.02 -0.01 0.49 -0.75 4.35 4.10 1s7aA9 LEU 72 HB2 0.04 0.13 0.10 -0.04 1.64 1.87 1s7aA9 LEU 72 HB3 0.05 -0.07 0.02 -0.04 1.64 1.60 1s7aA9 LEU 72 HG 0.06 0.36 0.11 -0.04 1.64 2.13 1s7aA9 LEU 72 HD13 0.10 -0.03 -0.13 -0.04 0.93 0.82 1s7aA9 LEU 72 HD23 0.06 -0.03 -0.14 -0.04 0.89 0.75 1s7aA9 SER 73 H 0.02 0.55 -0.16 -0.55 8.46 8.32 1s7aA9 SER 73 HA 0.01 -0.01 0.34 -0.75 4.49 4.07 1s7aA9 SER 73 HB2 0.01 -0.05 0.09 -0.04 3.95 3.97 1s7aA9 SER 73 HB3 0.01 0.23 0.15 -0.04 3.93 4.29 1s7aA9 LYS 74 H 0.01 0.17 -0.80 -0.55 8.42 7.24 1s7aA9 LYS 74 HA 0.00 0.12 0.74 -0.75 4.32 4.43 1s7aA9 LYS 74 HB2 -0.00 0.11 0.03 -0.04 1.87 1.96 1s7aA9 LYS 74 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.72 1s7aA9 LYS 74 HG2 0.01 0.05 -0.13 -0.04 1.46 1.34 1s7aA9 LYS 74 HG3 0.00 -0.08 -0.02 -0.04 1.46 1.33 1s7aA9 LYS 74 HD2 0.00 -0.08 -0.03 -0.04 1.69 1.54 1s7aA9 LYS 74 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1s7aA9 LYS 74 HE2 0.01 0.42 -0.38 -0.04 2.99 2.99 1s7aA9 LYS 74 HE3 0.01 -0.06 -0.21 -0.04 2.99 2.69 1s7aA9 SER 75 H 0.00 0.20 -0.11 -0.55 8.46 8.01 1s7aA9 SER 75 HA -0.02 -0.06 0.37 -0.75 4.49 4.03 1s7aA9 SER 75 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.99 1s7aA9 SER 75 HB3 0.01 0.29 0.30 -0.04 3.93 4.50 1s7aA9 LYS 76 H 0.00 0.04 0.09 -0.55 8.42 8.00 1s7aA9 LYS 76 HA 0.01 0.08 0.49 -0.75 4.32 4.14 1s7aA9 LYS 76 HB2 0.01 0.34 -0.42 -0.04 1.87 1.76 1s7aA9 LYS 76 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 1s7aA9 LYS 76 HG2 0.01 -0.11 0.11 -0.04 1.46 1.43 1s7aA9 LYS 76 HG3 0.01 0.08 0.11 -0.04 1.46 1.62 1s7aA9 LYS 76 HD2 0.01 0.02 0.05 -0.04 1.69 1.72 1s7aA9 LYS 76 HD3 0.01 -0.04 0.07 -0.04 1.68 1.67 1s7aA9 LYS 76 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1s7aA9 LYS 76 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1s7aA9 ALA 77 H 0.02 0.12 0.14 -0.55 8.40 8.13 1s7aA9 ALA 77 HA 0.03 0.29 0.82 -0.75 4.34 4.72 1s7aA9 ALA 77 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1s7aA9 GLU 78 H 0.01 0.08 -0.32 -0.55 8.60 7.83 1s7aA9 GLU 78 HA 0.01 0.05 0.27 -0.75 4.29 3.87 1s7aA9 GLU 78 HB2 0.01 -0.02 -0.24 -0.04 2.09 1.80 1s7aA9 GLU 78 HB3 0.01 0.26 -0.02 -0.04 1.99 2.20 1s7aA9 GLU 78 HG2 0.01 0.04 0.05 -0.04 2.34 2.39 1s7aA9 GLU 78 HG3 0.00 -0.02 0.14 -0.04 2.34 2.42 1s7aA9 LEU 79 H 0.02 -0.25 -0.65 -0.55 8.37 6.94 1s7aA9 LEU 79 HA 0.01 0.29 0.87 -0.75 4.35 4.76 1s7aA9 LEU 79 HB2 0.04 0.16 -0.10 -0.04 1.64 1.69 1s7aA9 LEU 79 HB3 0.05 -0.13 -0.06 -0.04 1.64 1.46 1s7aA9 LEU 79 HG 0.08 -0.02 -0.06 -0.04 1.64 1.60 1s7aA9 LEU 79 HD13 0.11 -0.04 -0.38 -0.04 0.93 0.58 1s7aA9 LEU 79 HD23 0.05 0.01 0.15 -0.04 0.89 1.06 1s7aA9 MET 80 H -0.00 -0.15 0.05 -0.55 8.47 7.82 1s7aA9 MET 80 HA -0.14 0.28 0.91 -0.75 4.52 4.82 1s7aA9 MET 80 HB2 0.02 -0.10 -0.04 -0.04 2.15 1.98 1s7aA9 MET 80 HB3 0.00 0.04 -0.08 -0.04 2.03 1.95 1s7aA9 MET 80 HG2 0.05 -0.02 -0.08 -0.04 2.63 2.55 1s7aA9 MET 80 HG3 -0.07 -0.01 0.00 -0.04 2.56 2.44 1s7aA9 MET 80 HE3 -0.95 -0.02 -0.11 -0.04 2.10 0.98 1s7aA9 GLU 81 H -0.12 0.28 0.21 -0.55 8.60 8.42 1s7aA9 GLU 81 HA 0.06 0.12 0.71 -0.75 4.29 4.43 1s7aA9 GLU 81 HB2 -0.09 -0.02 -0.44 -0.04 2.09 1.50 1s7aA9 GLU 81 HB3 -0.06 0.01 -0.10 -0.04 1.99 1.80 1s7aA9 GLU 81 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 1s7aA9 GLU 81 HG3 0.15 0.02 -0.03 -0.04 2.34 2.44 1s7aA9 ILE 82 H 0.14 0.24 0.14 -0.55 8.25 8.22 1s7aA9 ILE 82 HA 0.31 0.23 1.01 -0.75 4.18 4.98 1s7aA9 ILE 82 HB 0.03 0.09 0.09 -0.04 1.89 2.06 1s7aA9 ILE 82 HG12 0.06 -0.03 -0.09 -0.04 1.49 1.39 1s7aA9 ILE 82 HG13 0.10 -0.04 -0.48 -0.04 1.21 0.75 1s7aA9 ILE 82 HG23 -0.01 -0.07 0.10 -0.04 0.93 0.91 1s7aA9 ILE 82 HD13 0.05 0.00 -0.13 -0.04 0.88 0.76 1s7aA9 SER 83 H -0.51 0.10 0.10 -0.55 8.46 7.60 1s7aA9 SER 83 HA -0.51 0.16 0.30 -0.75 4.49 3.68 1s7aA9 SER 83 HB2 -1.21 0.17 0.09 -0.04 3.95 2.96 1s7aA9 SER 83 HB3 -0.60 -0.10 0.10 -0.04 3.93 3.30 1s7aA9 GLU 84 H -0.22 0.15 0.16 -0.55 8.60 8.14 1s7aA9 GLU 84 HA -0.07 0.23 0.56 -0.75 4.29 4.26 1s7aA9 GLU 84 HB2 -0.10 -0.05 0.15 -0.04 2.09 2.05 1s7aA9 GLU 84 HB3 -0.07 0.03 0.01 -0.04 1.99 1.92 1s7aA9 GLU 84 HG2 -0.04 0.04 0.00 -0.04 2.34 2.30 1s7aA9 GLU 84 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 1s7aA9 ASP 85 H -0.18 -0.05 -0.21 -0.55 8.40 7.42 1s7aA9 ASP 85 HA -0.08 0.20 0.55 -0.75 4.63 4.56 1s7aA9 ASP 85 HB2 -0.13 -0.01 0.02 -0.04 2.71 2.55 1s7aA9 ASP 85 HB3 -0.15 -0.10 -0.09 -0.04 2.70 2.32 1s7aA9 LYS 86 H -0.12 0.09 -0.51 -0.55 8.42 7.33 1s7aA9 LYS 86 HA -0.04 0.07 0.21 -0.75 4.32 3.80 1s7aA9 LYS 86 HB2 -0.04 0.05 -0.84 -0.04 1.87 1.00 1s7aA9 LYS 86 HB3 -0.02 -0.01 0.27 -0.04 1.79 1.99 1s7aA9 LYS 86 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1s7aA9 LYS 86 HG3 -0.01 0.07 -0.08 -0.04 1.46 1.40 1s7aA9 LYS 86 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1s7aA9 LYS 86 HD3 0.01 0.07 -0.17 -0.04 1.68 1.55 1s7aA9 LYS 86 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1s7aA9 LYS 86 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 1s7aA9 THR 87 H -0.13 -0.02 -0.13 -0.55 8.28 7.45 1s7aA9 THR 87 HA -0.08 0.20 0.75 -0.75 4.39 4.50 1s7aA9 THR 87 HB -0.12 0.16 -0.31 -0.04 4.32 4.02 1s7aA9 THR 87 HG23 -0.16 -0.03 -0.17 -0.04 1.22 0.82 1s7aA9 LYS 88 H -0.05 0.18 0.08 -0.55 8.42 8.07 1s7aA9 LYS 88 HA 0.06 0.06 0.75 -0.75 4.32 4.44 1s7aA9 LYS 88 HB2 0.10 0.12 -0.18 -0.04 1.87 1.86 1s7aA9 LYS 88 HB3 -0.14 -0.01 -0.50 -0.04 1.79 1.10 1s7aA9 LYS 88 HG2 -0.43 -0.33 0.06 -0.04 1.46 0.72 1s7aA9 LYS 88 HG3 0.08 0.17 -0.36 -0.04 1.46 1.32 1s7aA9 LYS 88 HD2 -2.78 0.01 -0.05 -0.04 1.69 -1.18 1s7aA9 LYS 88 HD3 -0.51 0.12 -0.13 -0.04 1.68 1.12 1s7aA9 LYS 88 HE2 -0.32 0.08 -0.15 -0.04 2.99 2.55 1s7aA9 LYS 88 HE3 -0.57 -0.20 -0.07 -0.04 2.99 2.12 1s7aA9 ILE 89 H 0.22 1.05 0.40 -0.55 8.25 9.37 1s7aA9 ILE 89 HA 0.20 0.28 0.97 -0.75 4.18 4.87 1s7aA9 ILE 89 HB 0.03 0.02 0.00 -0.04 1.89 1.90 1s7aA9 ILE 89 HG12 0.23 0.01 -0.03 -0.04 1.49 1.65 1s7aA9 ILE 89 HG13 0.20 0.03 -0.27 -0.04 1.21 1.14 1s7aA9 ILE 89 HG23 0.13 0.03 -0.47 -0.04 0.93 0.58 1s7aA9 ILE 89 HD13 0.33 -0.01 -0.13 -0.04 0.88 1.02 1s7aA9 ARG 90 H -0.15 0.42 0.33 -0.55 8.46 8.50 1s7aA9 ARG 90 HA -0.37 0.02 0.68 -0.75 4.34 3.93 1s7aA9 ARG 90 HB2 -0.57 0.10 0.06 -0.04 1.90 1.45 1s7aA9 ARG 90 HB3 -0.47 -0.15 -0.24 -0.04 1.80 0.89 1s7aA9 ARG 90 HG2 -0.75 0.05 -0.01 -0.04 1.67 0.92 1s7aA9 ARG 90 HG3 -0.58 0.02 -0.47 -0.04 1.67 0.60 1s7aA9 ARG 90 HD2 -1.27 0.19 0.10 -0.04 3.22 2.20 1s7aA9 ARG 90 HD3 -4.51 -0.11 -0.03 -0.04 3.22 -1.48 1s7aA9 ARG 91 H -0.24 0.10 0.12 -0.55 8.46 7.88 1s7aA9 ARG 91 HA -0.27 0.15 0.57 -0.75 4.34 4.03 1s7aA9 ARG 91 HB2 0.33 -0.11 0.14 -0.04 1.90 2.23 1s7aA9 ARG 91 HB3 -0.01 0.01 0.06 -0.04 1.80 1.83 1s7aA9 ARG 91 HG2 0.07 0.08 0.16 -0.04 1.67 1.94 1s7aA9 ARG 91 HG3 0.16 -0.05 0.10 -0.04 1.67 1.84 1s7aA9 ARG 91 HD2 -0.04 0.04 -0.62 -0.04 3.22 2.56 1s7aA9 ARG 91 HD3 0.01 0.11 -0.06 -0.04 3.22 3.24 1s7aA9 SER 92 H -0.10 0.37 0.03 -0.55 8.46 8.21 1s7aA9 SER 92 HA -0.13 0.05 0.30 -0.75 4.49 3.95 1s7aA9 SER 92 HB2 -0.06 -0.03 -0.33 -0.04 3.95 3.49 1s7aA9 SER 92 HB3 -0.04 0.12 0.06 -0.04 3.93 4.03 1s7aA9 PRO 93 HA -0.07 0.12 0.30 -0.51 4.44 4.28 1s7aA9 PRO 93 HB2 -0.07 -0.01 -0.05 -0.04 2.28 2.12 1s7aA9 PRO 93 HB3 -0.11 0.04 0.10 -0.04 2.02 2.01 1s7aA9 PRO 93 HG2 -0.09 -0.05 0.06 -0.04 2.03 1.91 1s7aA9 PRO 93 HG3 -0.17 0.08 0.08 -0.04 2.03 1.98 1s7aA9 PRO 93 HD2 -0.15 -0.03 0.20 -0.04 3.68 3.66 1s7aA9 PRO 93 HD3 -0.24 0.45 0.30 -0.04 3.65 4.12 1s7aA9 SER 94 H -0.05 0.05 -0.38 -0.55 8.46 7.53 1s7aA9 SER 94 HA -0.02 0.02 0.31 -0.75 4.49 4.04 1s7aA9 SER 94 HB2 -0.02 0.03 -0.06 -0.04 3.95 3.85 1s7aA9 SER 94 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1s7aA9 LYS 95 H -0.03 0.45 -0.70 -0.55 8.42 7.58 1s7aA9 LYS 95 HA -0.01 0.12 0.92 -0.75 4.32 4.60 1s7aA9 LYS 95 HB2 -0.01 0.03 0.17 -0.04 1.87 2.01 1s7aA9 LYS 95 HB3 0.00 0.02 0.03 -0.04 1.79 1.79 1s7aA9 LYS 95 HG2 -0.01 -0.18 -0.25 -0.04 1.46 0.97 1s7aA9 LYS 95 HG3 0.00 0.18 0.08 -0.04 1.46 1.68 1s7aA9 LYS 95 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1s7aA9 LYS 95 HD3 -0.00 0.16 0.03 -0.04 1.68 1.83 1s7aA9 LYS 95 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.87 1s7aA9 LYS 95 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1s7aA9 PRO 96 HA -0.01 0.06 0.41 -0.51 4.44 4.38 1s7aA9 PRO 96 HB2 -0.00 -0.00 -0.12 -0.04 2.28 2.12 1s7aA9 PRO 96 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 1s7aA9 PRO 96 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.05 1s7aA9 PRO 96 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 1s7aA9 PRO 96 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 1s7aA9 PRO 96 HD3 -0.01 0.21 0.14 -0.04 3.65 3.96 1s7aA9 LEU 97 H -0.01 0.13 0.13 -0.55 8.37 8.08 1s7aA9 LEU 97 HA 0.01 0.22 0.97 -0.75 4.35 4.80 1s7aA9 LEU 97 HB2 0.02 -0.03 0.13 -0.04 1.64 1.72 1s7aA9 LEU 97 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 1s7aA9 LEU 97 HG -0.02 -0.06 0.17 -0.04 1.64 1.69 1s7aA9 LEU 97 HD13 -0.03 0.01 -0.36 -0.04 0.93 0.51 1s7aA9 LEU 97 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.77 1s7aA9 PRO 98 HA -0.01 0.08 0.62 -0.51 4.44 4.62 1s7aA9 PRO 98 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 1s7aA9 PRO 98 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 1s7aA9 PRO 98 HG2 0.02 0.03 -0.00 -0.04 2.03 2.04 1s7aA9 PRO 98 HG3 0.02 0.02 0.02 -0.04 2.03 2.04 1s7aA9 PRO 98 HD2 0.02 0.11 0.25 -0.04 3.68 4.03 1s7aA9 PRO 98 HD3 0.01 0.28 0.14 -0.04 3.65 4.04 1s7aA9 GLU 99 H -0.02 0.11 0.18 -0.55 8.60 8.32 1s7aA9 GLU 99 HA -0.06 0.23 0.92 -0.75 4.29 4.62 1s7aA9 GLU 99 HB2 -0.06 0.04 0.01 -0.04 2.09 2.04 1s7aA9 GLU 99 HB3 -0.04 -0.06 0.10 -0.04 1.99 1.94 1s7aA9 GLU 99 HG2 -0.05 0.06 -0.18 -0.04 2.34 2.13 1s7aA9 GLU 99 HG3 -0.09 -0.11 0.10 -0.04 2.34 2.20 1s7aA9 VAL 100 H -0.09 0.16 0.15 -0.55 8.24 7.91 1s7aA9 VAL 100 HA -0.01 0.08 0.61 -0.75 4.13 4.06 1s7aA9 VAL 100 HB -0.01 0.01 0.00 -0.04 2.12 2.08 1s7aA9 VAL 100 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 1s7aA9 VAL 100 HG23 -0.12 0.01 0.05 -0.04 0.95 0.85 1s7aA9 THR 101 H -0.01 0.14 0.16 -0.55 8.28 8.02 1s7aA9 THR 101 HA -0.02 0.17 0.87 -0.75 4.39 4.65 1s7aA9 THR 101 HB -0.01 0.06 -0.09 -0.04 4.32 4.24 1s7aA9 THR 101 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 1s7aA9 ASP 102 H -0.02 0.13 0.12 -0.55 8.40 8.08 1s7aA9 ASP 102 HA -0.01 0.03 0.45 -0.75 4.63 4.35 1s7aA9 ASP 102 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.81 1s7aA9 ASP 102 HB3 -0.01 0.00 0.03 -0.04 2.70 2.69 1s7aA9 GLU 103 H 0.00 0.15 0.11 -0.55 8.60 8.32 1s7aA9 GLU 103 HA -0.00 0.24 0.70 -0.75 4.29 4.47 1s7aA9 GLU 103 HB2 0.00 0.04 0.04 -0.04 2.09 2.13 1s7aA9 GLU 103 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 1s7aA9 GLU 103 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1s7aA9 GLU 103 HG3 -0.00 0.12 -0.21 -0.04 2.34 2.21