============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 10 0.900 20.860 34.220 101.818 -99.200 -91.000 TRP 11 1.040 23.931 27.398 106.186 -99.200 -91.000 TRP6 11 1.020 24.517 25.219 105.490 -99.200 -91.000 PHE 27 1.000 29.235 36.945 92.840 -99.200 -91.000 PHE 28 1.000 23.078 33.176 96.850 -99.200 -91.000 HIS 30 0.900 22.405 42.965 95.750 -99.200 -91.000 TYR 32 0.840 23.709 31.034 92.440 -99.200 -91.000 PHE 43 1.000 29.083 32.033 94.916 -99.200 -91.000 PHE 55 1.000 40.746 39.396 104.162 -99.200 -91.000 TRP 57 1.040 42.895 32.429 96.866 -99.200 -91.000 TRP6 57 1.020 41.642 30.441 97.113 -99.200 -91.000 HIS 61 0.900 49.343 37.449 100.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6jA1 MET 1 HA 0.07 -0.12 0.20 -0.75 4.52 3.92 1x6jA1 MET 1 HB2 0.06 0.01 0.02 -0.04 2.15 2.19 1x6jA1 MET 1 HB3 0.04 0.00 -0.01 -0.04 2.03 2.03 1x6jA1 MET 1 HG2 0.08 0.03 -0.13 -0.04 2.63 2.57 1x6jA1 MET 1 HG3 0.12 -0.05 -0.04 -0.04 2.56 2.54 1x6jA1 MET 1 HE3 0.14 0.06 -0.12 -0.04 2.10 2.14 1x6jA1 ASP 2 H 0.08 0.04 0.08 -0.55 8.40 8.05 1x6jA1 ASP 2 HA 0.10 0.42 1.11 -0.75 4.63 5.51 1x6jA1 ASP 2 HB2 0.06 0.06 -0.06 -0.04 2.71 2.74 1x6jA1 ASP 2 HB3 0.08 -0.13 0.05 -0.04 2.70 2.66 1x6jA1 ILE 3 H 0.11 0.15 0.12 -0.55 8.25 8.08 1x6jA1 ILE 3 HA 0.30 0.16 -0.22 -0.75 4.18 3.66 1x6jA1 ILE 3 HB 0.18 0.07 0.03 -0.04 1.89 2.12 1x6jA1 ILE 3 HG12 0.09 -0.05 0.09 -0.04 1.49 1.58 1x6jA1 ILE 3 HG13 0.09 0.03 -0.09 -0.04 1.21 1.21 1x6jA1 ILE 3 HG23 0.15 0.03 -0.09 -0.04 0.93 0.98 1x6jA1 ILE 3 HD13 0.04 0.02 0.03 -0.04 0.88 0.93 1x6jA1 ASN 4 H 0.12 0.03 -0.21 -0.55 8.53 7.93 1x6jA1 ASN 4 HA 0.16 0.27 0.83 -0.75 4.76 5.26 1x6jA1 ASN 4 HB2 0.07 -0.03 0.02 -0.04 2.88 2.91 1x6jA1 ASN 4 HB3 0.07 0.02 0.16 -0.04 2.79 2.99 1x6jA1 ASN 4 HD21 0.04 0.04 -0.03 -0.04 7.03 7.03 1x6jA1 ASN 4 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 1x6jA1 ASN 5 H 0.12 0.41 -0.19 -0.55 8.53 8.33 1x6jA1 ASN 5 HA 0.08 0.21 1.00 -0.75 4.76 5.30 1x6jA1 ASN 5 HB2 0.07 0.04 0.07 -0.04 2.88 3.01 1x6jA1 ASN 5 HB3 0.09 0.04 0.22 -0.04 2.79 3.10 1x6jA1 ASN 5 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1x6jA1 ASN 5 HD22 0.05 0.04 0.03 -0.04 7.74 7.82 1x6jA1 LYS 6 H 0.12 0.32 -0.21 -0.55 8.42 8.10 1x6jA1 LYS 6 HA 0.19 0.14 0.32 -0.75 4.32 4.22 1x6jA1 LYS 6 HB2 0.11 0.00 0.07 -0.04 1.87 2.02 1x6jA1 LYS 6 HB3 0.19 0.05 -0.06 -0.04 1.79 1.94 1x6jA1 LYS 6 HG2 0.16 0.04 -0.02 -0.04 1.46 1.61 1x6jA1 LYS 6 HG3 0.19 0.02 -0.03 -0.04 1.46 1.60 1x6jA1 LYS 6 HD2 0.11 0.03 -0.01 -0.04 1.69 1.78 1x6jA1 LYS 6 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.67 1x6jA1 LYS 6 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.75 1x6jA1 LYS 6 HE3 -0.10 0.00 -0.04 -0.04 2.99 2.81 1x6jA1 ALA 7 H 0.10 0.10 -0.15 -0.55 8.40 7.91 1x6jA1 ALA 7 HA 0.18 0.13 0.44 -0.75 4.34 4.33 1x6jA1 ALA 7 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 1x6jA1 ARG 8 H 0.11 0.08 -0.26 -0.55 8.46 7.83 1x6jA1 ARG 8 HA 0.27 0.08 0.48 -0.75 4.34 4.41 1x6jA1 ARG 8 HB2 0.10 -0.07 0.09 -0.04 1.90 1.98 1x6jA1 ARG 8 HB3 0.13 0.13 0.07 -0.04 1.80 2.10 1x6jA1 ARG 8 HG2 0.20 0.02 -0.02 -0.04 1.67 1.83 1x6jA1 ARG 8 HG3 0.50 0.01 0.02 -0.04 1.67 2.16 1x6jA1 ARG 8 HD2 -0.01 0.01 0.02 -0.04 3.22 3.19 1x6jA1 ARG 8 HD3 0.04 -0.04 0.02 -0.04 3.22 3.19 1x6jA1 ILE 9 H 0.06 0.39 -0.13 -0.55 8.25 8.03 1x6jA1 ILE 9 HA -0.09 0.07 0.46 -0.75 4.18 3.86 1x6jA1 ILE 9 HB -0.16 0.04 0.03 -0.04 1.89 1.75 1x6jA1 ILE 9 HG12 0.06 -0.01 -0.12 -0.04 1.49 1.38 1x6jA1 ILE 9 HG13 0.06 0.07 0.01 -0.04 1.21 1.32 1x6jA1 ILE 9 HG23 -0.15 0.00 -0.15 -0.04 0.93 0.59 1x6jA1 ILE 9 HD13 0.12 -0.01 -0.26 -0.04 0.88 0.68 1x6jA1 HIS 10 H -0.13 0.62 -0.15 -0.55 8.41 8.21 1x6jA1 HIS 10 HA -0.80 0.01 0.42 -0.75 4.63 3.51 1x6jA1 HIS 10 HB2 0.03 0.11 0.14 -0.04 3.26 3.51 1x6jA1 HIS 10 HB3 0.03 0.12 0.14 -0.04 3.20 3.44 1x6jA1 HIS 10 HD2 0.05 0.00 0.05 -0.04 6.97 7.03 1x6jA1 HIS 10 HE1 0.08 -0.02 -0.04 -0.04 7.75 7.73 1x6jA1 TRP 11 H 0.22 0.43 -0.24 -0.55 7.97 7.83 1x6jA1 TRP 11 HA -0.18 -0.00 0.45 -0.75 4.62 4.13 1x6jA1 TRP 11 HB2 -0.07 -0.05 0.12 -0.04 3.23 3.19 1x6jA1 TRP 11 HB3 -0.07 0.14 0.22 -0.04 3.23 3.49 1x6jA1 TRP 11 HD1 -0.08 -0.03 0.04 -0.04 7.22 7.11 1x6jA1 TRP 11 HE1 -0.04 -0.03 -0.03 -0.04 10.20 10.06 1x6jA1 TRP 11 HE3 -0.04 0.11 0.10 -0.04 7.59 7.72 1x6jA1 TRP 11 HZ2 -0.03 -0.03 -0.02 -0.04 7.44 7.32 1x6jA1 TRP 11 HZ3 -0.03 -0.03 -0.01 -0.04 7.13 7.03 1x6jA1 TRP 11 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.09 1x6jA1 ALA 12 H -0.21 0.43 -0.13 -0.55 8.40 7.95 1x6jA1 ALA 12 HA -0.92 0.02 0.41 -0.75 4.34 3.10 1x6jA1 ALA 12 HB3 -0.37 0.01 0.09 -0.04 1.41 1.11 1x6jA1 CYS 13 H -0.27 0.33 -0.58 -0.55 8.50 7.43 1x6jA1 CYS 13 HA -0.13 0.04 0.52 -0.75 4.58 4.26 1x6jA1 CYS 13 HB2 -0.12 0.26 0.11 -0.04 2.97 3.18 1x6jA1 CYS 13 HB3 0.06 -0.17 -0.04 -0.04 2.97 2.78 1x6jA1 ARG 14 H -0.22 0.48 -0.17 -0.55 8.46 7.99 1x6jA1 ARG 14 HA -0.07 -0.06 0.74 -0.75 4.34 4.20 1x6jA1 ARG 14 HB2 -0.09 -0.05 0.12 -0.04 1.90 1.84 1x6jA1 ARG 14 HB3 -0.11 0.23 0.23 -0.04 1.80 2.11 1x6jA1 ARG 14 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.57 1x6jA1 ARG 14 HG3 -0.05 0.02 -0.31 -0.04 1.67 1.29 1x6jA1 ARG 14 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1x6jA1 ARG 14 HD3 -0.02 0.07 -0.05 -0.04 3.22 3.18 1x6jA1 ARG 15 H -0.05 0.10 0.19 -0.55 8.46 8.14 1x6jA1 ARG 15 HA -0.10 0.24 0.62 -0.75 4.34 4.34 1x6jA1 ARG 15 HB2 -0.04 -0.04 0.05 -0.04 1.90 1.83 1x6jA1 ARG 15 HB3 -0.07 -0.16 0.12 -0.04 1.80 1.65 1x6jA1 ARG 15 HG2 -0.04 0.22 -0.07 -0.04 1.67 1.75 1x6jA1 ARG 15 HG3 -0.04 -0.09 -0.05 -0.04 1.67 1.45 1x6jA1 ARG 15 HD2 -0.14 0.07 -0.69 -0.04 3.22 2.42 1x6jA1 ARG 15 HD3 -0.11 0.10 -0.13 -0.04 3.22 3.03 1x6jA1 GLY 16 H -0.08 0.15 0.17 -0.55 8.43 8.13 1x6jA1 GLY 16 HA2 -0.05 0.15 0.52 -0.51 4.01 4.12 1x6jA1 GLY 16 HA3 -0.06 -0.00 0.38 -0.51 4.01 3.82 1x6jA1 MET 17 H -0.07 0.06 -0.32 -0.55 8.47 7.60 1x6jA1 MET 17 HA -0.09 0.21 0.80 -0.75 4.52 4.68 1x6jA1 MET 17 HB2 -0.13 0.06 -0.07 -0.04 2.15 1.97 1x6jA1 MET 17 HB3 -0.11 -0.02 0.04 -0.04 2.03 1.90 1x6jA1 MET 17 HG2 -0.22 -0.27 -0.23 -0.04 2.63 1.87 1x6jA1 MET 17 HG3 -0.23 0.08 0.02 -0.04 2.56 2.39 1x6jA1 MET 17 HE3 -0.17 0.01 -0.11 -0.04 2.10 1.79 1x6jA1 ARG 18 H -0.08 0.22 0.17 -0.55 8.46 8.21 1x6jA1 ARG 18 HA -0.03 0.12 0.37 -0.75 4.34 4.05 1x6jA1 ARG 18 HB2 -0.03 0.08 0.13 -0.04 1.90 2.03 1x6jA1 ARG 18 HB3 -0.06 -0.03 0.16 -0.04 1.80 1.83 1x6jA1 ARG 18 HG2 -0.02 0.02 -0.32 -0.04 1.67 1.31 1x6jA1 ARG 18 HG3 -0.00 -0.00 -0.05 -0.04 1.67 1.57 1x6jA1 ARG 18 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1x6jA1 ARG 18 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.15 1x6jA1 GLU 19 H -0.12 0.11 -0.04 -0.55 8.60 8.00 1x6jA1 GLU 19 HA 0.04 0.13 0.41 -0.75 4.29 4.13 1x6jA1 GLU 19 HB2 -0.28 -0.06 -0.01 -0.04 2.09 1.71 1x6jA1 GLU 19 HB3 0.31 0.10 -0.01 -0.04 1.99 2.35 1x6jA1 GLU 19 HG2 0.14 0.08 0.01 -0.04 2.34 2.53 1x6jA1 GLU 19 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1x6jA1 LEU 20 H -0.03 0.12 -0.47 -0.55 8.37 7.45 1x6jA1 LEU 20 HA 0.10 0.19 0.74 -0.75 4.35 4.63 1x6jA1 LEU 20 HB2 -0.02 0.05 0.11 -0.04 1.64 1.74 1x6jA1 LEU 20 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 1x6jA1 LEU 20 HG 0.03 -0.09 -0.09 -0.04 1.64 1.45 1x6jA1 LEU 20 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1x6jA1 LEU 20 HD23 0.17 0.03 -0.19 -0.04 0.89 0.86 1x6jA1 ASP 21 H 0.01 0.38 0.04 -0.55 8.40 8.28 1x6jA1 ASP 21 HA 0.03 0.07 0.49 -0.75 4.63 4.47 1x6jA1 ASP 21 HB2 0.00 0.05 0.22 -0.04 2.71 2.95 1x6jA1 ASP 21 HB3 0.03 0.02 0.02 -0.04 2.70 2.72 1x6jA1 ILE 22 H 0.05 0.35 -0.24 -0.55 8.25 7.86 1x6jA1 ILE 22 HA 0.07 0.06 0.33 -0.75 4.18 3.89 1x6jA1 ILE 22 HB 0.05 0.04 0.06 -0.04 1.89 2.00 1x6jA1 ILE 22 HG12 0.04 0.01 0.02 -0.04 1.49 1.52 1x6jA1 ILE 22 HG13 0.04 -0.06 -0.03 -0.04 1.21 1.12 1x6jA1 ILE 22 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 1x6jA1 ILE 22 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1x6jA1 SER 23 H 0.09 0.16 -0.64 -0.55 8.46 7.52 1x6jA1 SER 23 HA 0.12 0.16 0.81 -0.75 4.49 4.82 1x6jA1 SER 23 HB2 0.11 0.17 0.12 -0.04 3.95 4.31 1x6jA1 SER 23 HB3 0.11 -0.03 0.18 -0.04 3.93 4.15 1x6jA1 ILE 24 H 0.12 0.67 0.20 -0.55 8.25 8.70 1x6jA1 ILE 24 HA 0.27 0.04 0.37 -0.75 4.18 4.10 1x6jA1 ILE 24 HB 0.10 0.11 0.17 -0.04 1.89 2.22 1x6jA1 ILE 24 HG12 0.11 -0.02 -0.04 -0.04 1.49 1.50 1x6jA1 ILE 24 HG13 0.09 0.01 0.10 -0.04 1.21 1.37 1x6jA1 ILE 24 HG23 0.19 -0.00 -0.10 -0.04 0.93 0.98 1x6jA1 ILE 24 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1x6jA1 MET 25 H 0.15 0.28 0.13 -0.55 8.47 8.49 1x6jA1 MET 25 HA 0.27 0.00 0.53 -0.75 4.52 4.57 1x6jA1 MET 25 HB2 0.12 0.43 0.25 -0.04 2.15 2.92 1x6jA1 MET 25 HB3 0.18 -0.06 -0.07 -0.04 2.03 2.04 1x6jA1 MET 25 HG2 0.07 0.05 -0.09 -0.04 2.63 2.62 1x6jA1 MET 25 HG3 0.04 -0.04 -0.00 -0.04 2.56 2.52 1x6jA1 MET 25 HE3 -0.18 0.02 -0.06 -0.04 2.10 1.84 1x6jA1 PRO 26 HA 0.28 0.01 0.44 -0.51 4.44 4.67 1x6jA1 PRO 26 HB2 0.14 0.11 -0.05 -0.04 2.28 2.44 1x6jA1 PRO 26 HB3 0.13 0.00 0.02 -0.04 2.02 2.14 1x6jA1 PRO 26 HG2 0.11 0.27 -0.01 -0.04 2.03 2.37 1x6jA1 PRO 26 HG3 0.14 -0.04 -0.02 -0.04 2.03 2.07 1x6jA1 PRO 26 HD2 0.18 0.12 -0.69 -0.04 3.68 3.25 1x6jA1 PRO 26 HD3 0.15 0.32 0.06 -0.04 3.65 4.14 1x6jA1 PHE 27 H 0.32 0.43 -0.24 -0.55 8.34 8.30 1x6jA1 PHE 27 HA 0.08 0.03 0.44 -0.75 4.62 4.42 1x6jA1 PHE 27 HB2 0.10 0.11 0.16 -0.04 3.15 3.48 1x6jA1 PHE 27 HB3 0.17 0.15 0.19 -0.04 3.06 3.53 1x6jA1 PHE 27 HD2 -0.04 0.07 -0.10 -0.04 7.28 7.16 1x6jA1 PHE 27 HE2 -0.39 0.01 -0.19 -0.04 7.38 6.77 1x6jA1 PHE 27 HZ -0.09 -0.04 -0.16 -0.04 7.32 6.99 1x6jA1 PHE 28 H 0.48 0.64 -0.15 -0.55 8.34 8.76 1x6jA1 PHE 28 HA -0.12 -0.07 0.39 -0.75 4.62 4.07 1x6jA1 PHE 28 HB2 0.33 0.01 0.07 -0.04 3.15 3.53 1x6jA1 PHE 28 HB3 0.21 0.19 0.20 -0.04 3.06 3.61 1x6jA1 PHE 28 HD2 -0.04 0.04 -0.09 -0.04 7.28 7.15 1x6jA1 PHE 28 HE2 -0.68 -0.03 -0.07 -0.04 7.38 6.56 1x6jA1 PHE 28 HZ -0.17 -0.05 0.03 -0.04 7.32 7.09 1x6jA1 GLU 29 H 0.20 0.61 -0.07 -0.55 8.60 8.80 1x6jA1 GLU 29 HA -0.30 -0.03 0.25 -0.75 4.29 3.45 1x6jA1 GLU 29 HB2 0.08 0.07 0.16 -0.04 2.09 2.35 1x6jA1 GLU 29 HB3 -0.24 -0.04 0.02 -0.04 1.99 1.69 1x6jA1 GLU 29 HG2 -0.06 -0.07 0.01 -0.04 2.34 2.18 1x6jA1 GLU 29 HG3 0.32 0.07 0.04 -0.04 2.34 2.72 1x6jA1 HIS 30 H 0.02 0.59 -0.19 -0.55 8.41 8.28 1x6jA1 HIS 30 HA -0.13 0.13 0.85 -0.75 4.63 4.73 1x6jA1 HIS 30 HB2 -0.09 0.12 0.05 -0.04 3.26 3.30 1x6jA1 HIS 30 HB3 -0.09 -0.05 0.04 -0.04 3.20 3.06 1x6jA1 HIS 30 HD2 -0.04 -0.02 0.00 -0.04 6.97 6.87 1x6jA1 HIS 30 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.65 1x6jA1 GLU 31 H -0.37 0.58 -0.02 -0.55 8.60 8.24 1x6jA1 GLU 31 HA -0.26 0.22 1.07 -0.75 4.29 4.57 1x6jA1 GLU 31 HB2 -1.64 0.07 -0.02 -0.04 2.09 0.47 1x6jA1 GLU 31 HB3 -0.51 -0.10 0.02 -0.04 1.99 1.36 1x6jA1 GLU 31 HG2 -0.29 0.04 -0.06 -0.04 2.34 1.98 1x6jA1 GLU 31 HG3 -0.28 -0.06 -0.06 -0.04 2.34 1.91 1x6jA1 TYR 32 H -0.41 0.51 0.14 -0.55 8.29 7.98 1x6jA1 TYR 32 HA -0.36 0.00 0.23 -0.75 4.56 3.67 1x6jA1 TYR 32 HB2 -0.57 -0.01 0.19 -0.04 3.06 2.63 1x6jA1 TYR 32 HB3 -0.73 0.08 0.15 -0.04 2.98 2.44 1x6jA1 TYR 32 HD2 -0.17 -0.00 -0.08 -0.04 7.15 6.85 1x6jA1 TYR 32 HE2 0.23 0.05 -0.00 -0.04 6.85 7.09 1x6jA1 ASP 33 H -0.20 0.19 -0.21 -0.55 8.40 7.64 1x6jA1 ASP 33 HA -0.20 0.04 0.31 -0.75 4.63 4.03 1x6jA1 ASP 33 HB2 -0.13 0.06 -0.01 -0.04 2.71 2.59 1x6jA1 ASP 33 HB3 -0.10 -0.01 0.02 -0.04 2.70 2.57 1x6jA1 SER 34 H -0.20 0.38 -0.53 -0.55 8.46 7.57 1x6jA1 SER 34 HA -0.10 0.02 0.31 -0.75 4.49 3.97 1x6jA1 SER 34 HB2 -0.08 -0.07 0.09 -0.04 3.95 3.84 1x6jA1 SER 34 HB3 -0.12 -0.00 0.06 -0.04 3.93 3.83 1x6jA1 LEU 35 H -0.24 0.43 -0.31 -0.55 8.37 7.70 1x6jA1 LEU 35 HA -0.07 -0.01 0.59 -0.75 4.35 4.10 1x6jA1 LEU 35 HB2 -0.30 0.13 0.03 -0.04 1.64 1.46 1x6jA1 LEU 35 HB3 -0.08 -0.21 -0.03 -0.04 1.64 1.28 1x6jA1 LEU 35 HG -0.23 0.18 0.01 -0.04 1.64 1.56 1x6jA1 LEU 35 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.75 1x6jA1 LEU 35 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.73 1x6jA1 SER 36 H -0.04 0.07 0.17 -0.55 8.46 8.12 1x6jA1 SER 36 HA -0.05 0.19 0.61 -0.75 4.49 4.49 1x6jA1 SER 36 HB2 -0.02 0.01 0.20 -0.04 3.95 4.10 1x6jA1 SER 36 HB3 -0.02 0.15 0.19 -0.04 3.93 4.21 1x6jA1 ASP 37 H -0.02 0.19 0.18 -0.55 8.40 8.19 1x6jA1 ASP 37 HA -0.03 0.18 0.48 -0.75 4.63 4.50 1x6jA1 ASP 37 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 1x6jA1 ASP 37 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 1x6jA1 ASP 38 H 0.00 0.08 -0.14 -0.55 8.40 7.80 1x6jA1 ASP 38 HA 0.03 0.12 0.46 -0.75 4.63 4.48 1x6jA1 ASP 38 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 1x6jA1 ASP 38 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 1x6jA1 GLU 39 H 0.01 0.02 -0.27 -0.55 8.60 7.81 1x6jA1 GLU 39 HA 0.07 0.05 0.46 -0.75 4.29 4.12 1x6jA1 GLU 39 HB2 -0.01 0.11 0.07 -0.04 2.09 2.22 1x6jA1 GLU 39 HB3 0.05 0.09 -0.03 -0.04 1.99 2.06 1x6jA1 GLU 39 HG2 0.04 0.05 0.02 -0.04 2.34 2.40 1x6jA1 GLU 39 HG3 0.01 -0.12 0.04 -0.04 2.34 2.23 1x6jA1 LYS 40 H -0.01 0.56 -0.23 -0.55 8.42 8.19 1x6jA1 LYS 40 HA 0.21 0.07 0.49 -0.75 4.32 4.34 1x6jA1 LYS 40 HB2 0.02 0.03 0.15 -0.04 1.87 2.02 1x6jA1 LYS 40 HB3 0.16 -0.04 -0.01 -0.04 1.79 1.86 1x6jA1 LYS 40 HG2 -1.02 0.02 0.01 -0.04 1.46 0.43 1x6jA1 LYS 40 HG3 -0.27 0.20 -0.07 -0.04 1.46 1.28 1x6jA1 LYS 40 HD2 -0.13 -0.14 -0.07 -0.04 1.69 1.31 1x6jA1 LYS 40 HD3 -0.19 -0.01 -0.03 -0.04 1.68 1.40 1x6jA1 LYS 40 HE2 -0.75 0.07 -0.09 -0.04 2.99 2.18 1x6jA1 LYS 40 HE3 -0.29 0.31 -0.06 -0.04 2.99 2.91 1x6jA1 ARG 41 H 0.10 0.48 -0.14 -0.55 8.46 8.35 1x6jA1 ARG 41 HA 0.13 0.05 0.39 -0.75 4.34 4.15 1x6jA1 ARG 41 HB2 0.06 0.10 0.18 -0.04 1.90 2.20 1x6jA1 ARG 41 HB3 0.06 -0.02 0.00 -0.04 1.80 1.80 1x6jA1 ARG 41 HG2 0.08 -0.02 0.07 -0.04 1.67 1.76 1x6jA1 ARG 41 HG3 0.07 0.07 0.10 -0.04 1.67 1.87 1x6jA1 ARG 41 HD2 0.04 0.01 0.01 -0.04 3.22 3.24 1x6jA1 ARG 41 HD3 0.05 -0.03 0.01 -0.04 3.22 3.20 1x6jA1 ILE 42 H 0.10 0.48 -0.19 -0.55 8.25 8.10 1x6jA1 ILE 42 HA 0.06 -0.01 0.43 -0.75 4.18 3.92 1x6jA1 ILE 42 HB 0.10 0.11 0.12 -0.04 1.89 2.17 1x6jA1 ILE 42 HG12 0.03 -0.11 -0.02 -0.04 1.49 1.35 1x6jA1 ILE 42 HG13 0.05 0.07 0.05 -0.04 1.21 1.34 1x6jA1 ILE 42 HG23 0.05 0.00 -0.23 -0.04 0.93 0.71 1x6jA1 ILE 42 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1x6jA1 PHE 43 H 0.31 0.58 -0.18 -0.55 8.34 8.49 1x6jA1 PHE 43 HA 0.09 -0.02 0.46 -0.75 4.62 4.39 1x6jA1 PHE 43 HB2 0.22 0.01 0.09 -0.04 3.15 3.43 1x6jA1 PHE 43 HB3 0.31 0.12 0.16 -0.04 3.06 3.61 1x6jA1 PHE 43 HD2 0.21 -0.00 -0.09 -0.04 7.28 7.35 1x6jA1 PHE 43 HE2 0.11 0.00 -0.09 -0.04 7.38 7.36 1x6jA1 PHE 43 HZ 0.31 0.06 -0.06 -0.04 7.32 7.58 1x6jA1 ILE 44 H 0.26 0.60 -0.17 -0.55 8.25 8.39 1x6jA1 ILE 44 HA -0.07 0.02 0.36 -0.75 4.18 3.73 1x6jA1 ILE 44 HB 0.12 0.09 0.13 -0.04 1.89 2.19 1x6jA1 ILE 44 HG12 0.14 -0.04 -0.10 -0.04 1.49 1.45 1x6jA1 ILE 44 HG13 0.36 0.13 -0.04 -0.04 1.21 1.62 1x6jA1 ILE 44 HG23 0.04 0.06 -0.13 -0.04 0.93 0.86 1x6jA1 ILE 44 HD13 0.20 -0.01 -0.39 -0.04 0.88 0.63 1x6jA1 ARG 45 H 0.04 0.37 -0.28 -0.55 8.46 8.03 1x6jA1 ARG 45 HA -0.01 0.04 0.41 -0.75 4.34 4.02 1x6jA1 ARG 45 HB2 0.03 0.05 0.11 -0.04 1.90 2.05 1x6jA1 ARG 45 HB3 0.02 0.12 0.16 -0.04 1.80 2.05 1x6jA1 ARG 45 HG2 0.01 -0.06 -0.13 -0.04 1.67 1.45 1x6jA1 ARG 45 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 1x6jA1 ARG 45 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1x6jA1 ARG 45 HD3 0.02 0.04 -0.01 -0.04 3.22 3.24 1x6jA1 LEU 46 H -0.03 0.64 -0.06 -0.55 8.37 8.37 1x6jA1 LEU 46 HA 0.04 -0.10 0.50 -0.75 4.35 4.03 1x6jA1 LEU 46 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 1x6jA1 LEU 46 HB3 -0.18 0.19 0.13 -0.04 1.64 1.75 1x6jA1 LEU 46 HG 0.03 0.01 -0.09 -0.04 1.64 1.55 1x6jA1 LEU 46 HD13 0.21 -0.03 0.05 -0.04 0.93 1.12 1x6jA1 LEU 46 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 1x6jA1 LEU 47 H -0.25 0.44 -0.38 -0.55 8.37 7.63 1x6jA1 LEU 47 HA -0.21 -0.01 0.26 -0.75 4.35 3.63 1x6jA1 LEU 47 HB2 -0.24 0.18 0.08 -0.04 1.64 1.62 1x6jA1 LEU 47 HB3 -0.27 0.04 0.02 -0.04 1.64 1.38 1x6jA1 LEU 47 HG -0.83 0.19 -0.03 -0.04 1.64 0.93 1x6jA1 LEU 47 HD13 -0.28 -0.04 -0.15 -0.04 0.93 0.43 1x6jA1 LEU 47 HD23 -0.41 -0.01 -0.12 -0.04 0.89 0.32 1x6jA1 GLU 48 H -0.08 0.30 -0.39 -0.55 8.60 7.88 1x6jA1 GLU 48 HA -0.09 0.07 0.68 -0.75 4.29 4.19 1x6jA1 GLU 48 HB2 -0.02 0.13 0.07 -0.04 2.09 2.23 1x6jA1 GLU 48 HB3 -0.03 -0.12 0.09 -0.04 1.99 1.89 1x6jA1 GLU 48 HG2 -0.06 0.17 0.07 -0.04 2.34 2.48 1x6jA1 GLU 48 HG3 -0.02 -0.09 0.03 -0.04 2.34 2.22 1x6jA1 CYS 49 H -0.01 0.47 -0.16 -0.55 8.50 8.26 1x6jA1 CYS 49 HA 0.02 -0.04 0.59 -0.75 4.58 4.39 1x6jA1 CYS 49 HB2 0.07 0.15 0.09 -0.04 2.97 3.23 1x6jA1 CYS 49 HB3 0.01 -0.16 0.11 -0.04 2.97 2.90 1x6jA1 ASP 50 H -0.07 0.02 0.17 -0.55 8.40 7.97 1x6jA1 ASP 50 HA -0.08 0.22 0.60 -0.75 4.63 4.61 1x6jA1 ASP 50 HB2 -0.11 -0.15 0.09 -0.04 2.71 2.50 1x6jA1 ASP 50 HB3 -0.08 -0.00 0.14 -0.04 2.70 2.72 1x6jA1 ASP 51 H -0.09 0.18 0.18 -0.55 8.40 8.12 1x6jA1 ASP 51 HA -0.10 0.11 0.40 -0.75 4.63 4.29 1x6jA1 ASP 51 HB2 -0.08 0.04 0.15 -0.04 2.71 2.77 1x6jA1 ASP 51 HB3 -0.08 -0.04 -0.00 -0.04 2.70 2.53 1x6jA1 PRO 52 HA -0.04 0.08 0.51 -0.51 4.44 4.48 1x6jA1 PRO 52 HB2 -0.10 0.03 -0.00 -0.04 2.28 2.16 1x6jA1 PRO 52 HB3 -0.06 0.07 0.07 -0.04 2.02 2.06 1x6jA1 PRO 52 HG2 -0.07 0.08 0.05 -0.04 2.03 2.05 1x6jA1 PRO 52 HG3 -0.07 0.06 0.05 -0.04 2.03 2.04 1x6jA1 PRO 52 HD2 -0.10 0.04 -0.05 -0.04 3.68 3.52 1x6jA1 PRO 52 HD3 -0.08 0.08 0.12 -0.04 3.65 3.73 1x6jA1 ASP 53 H -0.29 0.18 -0.29 -0.55 8.40 7.45 1x6jA1 ASP 53 HA -0.69 0.10 0.52 -0.75 4.63 3.81 1x6jA1 ASP 53 HB2 -0.58 0.11 0.12 -0.04 2.71 2.32 1x6jA1 ASP 53 HB3 -1.92 0.01 -0.06 -0.04 2.70 0.69 1x6jA1 LEU 54 H -0.38 0.48 -0.06 -0.55 8.37 7.87 1x6jA1 LEU 54 HA -0.13 0.03 0.40 -0.75 4.35 3.89 1x6jA1 LEU 54 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.57 1x6jA1 LEU 54 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 1x6jA1 LEU 54 HG -0.13 0.08 -0.19 -0.04 1.64 1.35 1x6jA1 LEU 54 HD13 -0.06 0.02 -0.11 -0.04 0.93 0.74 1x6jA1 LEU 54 HD23 0.13 0.04 -0.03 -0.04 0.89 0.99 1x6jA1 PHE 55 H -0.03 0.55 -0.27 -0.55 8.34 8.04 1x6jA1 PHE 55 HA -0.05 0.06 0.37 -0.75 4.62 4.24 1x6jA1 PHE 55 HB2 -0.08 -0.06 0.03 -0.04 3.15 3.00 1x6jA1 PHE 55 HB3 -0.11 0.07 0.09 -0.04 3.06 3.07 1x6jA1 PHE 55 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 1x6jA1 PHE 55 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 1x6jA1 PHE 55 HZ -0.02 0.03 -0.03 -0.04 7.32 7.25 1x6jA1 ASN 56 H -0.16 0.42 -0.12 -0.55 8.53 8.12 1x6jA1 ASN 56 HA -0.15 -0.01 0.44 -0.75 4.76 4.28 1x6jA1 ASN 56 HB2 -0.32 0.04 0.19 -0.04 2.88 2.75 1x6jA1 ASN 56 HB3 0.00 0.21 -0.03 -0.04 2.79 2.93 1x6jA1 ASN 56 HD21 0.09 -0.07 -0.01 -0.04 7.03 6.99 1x6jA1 ASN 56 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.60 1x6jA1 TRP 57 H -0.35 0.56 -0.24 -0.55 7.97 7.40 1x6jA1 TRP 57 HA -0.04 0.15 0.24 -0.75 4.62 4.22 1x6jA1 TRP 57 HB2 -0.03 0.04 0.11 -0.04 3.23 3.31 1x6jA1 TRP 57 HB3 -0.03 -0.05 0.02 -0.04 3.23 3.13 1x6jA1 TRP 57 HD1 -0.03 0.16 -0.50 -0.04 7.22 6.81 1x6jA1 TRP 57 HE1 -0.02 0.02 -0.28 -0.04 10.20 9.88 1x6jA1 TRP 57 HE3 -0.02 0.06 -0.07 -0.04 7.59 7.51 1x6jA1 TRP 57 HZ2 -0.01 -0.03 -0.04 -0.04 7.44 7.31 1x6jA1 TRP 57 HZ3 -0.03 0.05 -0.03 -0.04 7.13 7.08 1x6jA1 TRP 57 HH2 -0.02 -0.03 -0.00 -0.04 7.19 7.10 1x6jA1 LEU 58 H 0.06 0.57 -0.10 -0.55 8.37 8.35 1x6jA1 LEU 58 HA 0.05 0.04 0.39 -0.75 4.35 4.07 1x6jA1 LEU 58 HB2 -0.01 0.04 0.14 -0.04 1.64 1.77 1x6jA1 LEU 58 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1x6jA1 LEU 58 HG 0.10 0.01 0.08 -0.04 1.64 1.79 1x6jA1 LEU 58 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 1x6jA1 LEU 58 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 1x6jA1 MET 59 H -0.25 0.49 -0.26 -0.55 8.47 7.90 1x6jA1 MET 59 HA -0.13 0.09 0.66 -0.75 4.52 4.39 1x6jA1 MET 59 HB2 -0.52 0.18 0.13 -0.04 2.15 1.90 1x6jA1 MET 59 HB3 -0.22 -0.08 0.05 -0.04 2.03 1.74 1x6jA1 MET 59 HG2 -0.83 -0.01 -0.03 -0.04 2.63 1.72 1x6jA1 MET 59 HG3 -0.55 -0.09 -0.01 -0.04 2.56 1.88 1x6jA1 MET 59 HE3 -0.05 -0.02 0.03 -0.04 2.10 2.02 1x6jA1 ASN 60 H 0.02 0.43 -0.54 -0.55 8.53 7.90 1x6jA1 ASN 60 HA 0.07 0.20 0.32 -0.75 4.76 4.59 1x6jA1 ASN 60 HB2 0.01 0.13 0.02 -0.04 2.88 3.00 1x6jA1 ASN 60 HB3 0.02 -0.13 0.21 -0.04 2.79 2.86 1x6jA1 ASN 60 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.89 1x6jA1 ASN 60 HD22 -0.00 0.02 -0.28 -0.04 7.74 7.44 1x6jA1 HIS 61 H 0.09 0.38 -0.27 -0.55 8.41 8.07 1x6jA1 HIS 61 HA 0.01 0.04 0.71 -0.75 4.63 4.63 1x6jA1 HIS 61 HB2 -0.05 0.02 0.06 -0.04 3.26 3.25 1x6jA1 HIS 61 HB3 -0.03 -0.08 0.18 -0.04 3.20 3.22 1x6jA1 HIS 61 HD2 0.00 0.04 0.02 -0.04 6.97 7.00 1x6jA1 HIS 61 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 1x6jA1 GLY 62 H 0.00 0.30 -0.09 -0.55 8.43 8.10 1x6jA1 GLY 62 HA2 -0.01 -0.00 0.25 -0.51 4.01 3.73 1x6jA1 GLY 62 HA3 -0.00 0.00 0.47 -0.51 4.01 3.98 1x6jA1 LYS 63 H 0.07 0.27 0.15 -0.55 8.42 8.35 1x6jA1 LYS 63 HA -0.26 0.14 0.62 -0.75 4.32 4.05 1x6jA1 LYS 63 HB2 -0.25 0.01 0.00 -0.04 1.87 1.60 1x6jA1 LYS 63 HB3 -0.09 0.15 -0.40 -0.04 1.79 1.41 1x6jA1 LYS 63 HG2 -0.07 -0.10 -0.20 -0.04 1.46 1.05 1x6jA1 LYS 63 HG3 -0.14 0.02 -0.39 -0.04 1.46 0.91 1x6jA1 LYS 63 HD2 -0.13 0.03 -0.12 -0.04 1.69 1.43 1x6jA1 LYS 63 HD3 -0.08 0.01 -0.12 -0.04 1.68 1.45 1x6jA1 LYS 63 HE2 -0.06 -0.04 -0.09 -0.04 2.99 2.76 1x6jA1 LYS 63 HE3 -0.08 0.02 -0.11 -0.04 2.99 2.78 1x6jA1 PRO 64 HA -0.63 0.04 0.47 -0.51 4.44 3.82 1x6jA1 PRO 64 HB2 -0.59 0.03 -0.04 -0.04 2.28 1.64 1x6jA1 PRO 64 HB3 -1.21 0.02 0.07 -0.04 2.02 0.86 1x6jA1 PRO 64 HG2 -0.76 0.01 -0.39 -0.04 2.03 0.86 1x6jA1 PRO 64 HG3 -2.59 0.09 -0.04 -0.04 2.03 -0.55 1x6jA1 PRO 64 HD2 -0.54 0.08 0.13 -0.04 3.68 3.31 1x6jA1 PRO 64 HD3 -0.98 0.21 0.18 -0.04 3.65 3.02 1x6jA1 ALA 65 H -0.14 0.13 0.19 -0.55 8.40 8.04 1x6jA1 ALA 65 HA -0.10 0.16 0.52 -0.75 4.34 4.17 1x6jA1 ALA 65 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1x6jA1 ASP 66 H -0.18 0.03 -0.14 -0.55 8.40 7.56 1x6jA1 ASP 66 HA -0.07 0.13 0.56 -0.75 4.63 4.50 1x6jA1 ASP 66 HB2 -0.07 0.09 0.09 -0.04 2.71 2.78 1x6jA1 ASP 66 HB3 -0.14 -0.03 0.15 -0.04 2.70 2.63 1x6jA1 ALA 67 H -0.07 0.23 0.19 -0.55 8.40 8.21 1x6jA1 ALA 67 HA -0.11 0.16 0.11 -0.75 4.34 3.74 1x6jA1 ALA 67 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 1x6jA1 GLU 68 H -0.06 0.07 -0.23 -0.55 8.60 7.83 1x6jA1 GLU 68 HA -0.03 0.10 0.48 -0.75 4.29 4.08 1x6jA1 GLU 68 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.02 1x6jA1 GLU 68 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.97 1x6jA1 GLU 68 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 1x6jA1 GLU 68 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.24 1x6jA1 LEU 69 H -0.10 0.10 -0.22 -0.55 8.37 7.60 1x6jA1 LEU 69 HA -0.06 0.10 0.50 -0.75 4.35 4.14 1x6jA1 LEU 69 HB2 -0.27 0.08 0.12 -0.04 1.64 1.53 1x6jA1 LEU 69 HB3 -0.25 0.04 0.02 -0.04 1.64 1.40 1x6jA1 LEU 69 HG -0.07 -0.10 0.01 -0.04 1.64 1.44 1x6jA1 LEU 69 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 1x6jA1 LEU 69 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1x6jA1 GLU 70 H -0.21 0.53 -0.10 -0.55 8.60 8.27 1x6jA1 GLU 70 HA -0.26 0.05 0.50 -0.75 4.29 3.83 1x6jA1 GLU 70 HB2 -0.24 0.13 0.01 -0.04 2.09 1.96 1x6jA1 GLU 70 HB3 -0.13 0.03 0.07 -0.04 1.99 1.91 1x6jA1 GLU 70 HG2 -0.09 -0.02 -0.32 -0.04 2.34 1.86 1x6jA1 GLU 70 HG3 -0.15 0.01 0.01 -0.04 2.34 2.17 1x6jA1 MET 71 H -0.07 0.57 -0.17 -0.55 8.47 8.25 1x6jA1 MET 71 HA -0.03 0.04 0.42 -0.75 4.52 4.19 1x6jA1 MET 71 HB2 -0.03 -0.00 0.10 -0.04 2.15 2.18 1x6jA1 MET 71 HB3 -0.02 0.08 0.16 -0.04 2.03 2.21 1x6jA1 MET 71 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1x6jA1 MET 71 HG3 -0.00 -0.04 -0.01 -0.04 2.56 2.47 1x6jA1 MET 71 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 1x6jA1 MET 72 H -0.03 0.41 -0.26 -0.55 8.47 8.04 1x6jA1 MET 72 HA 0.03 0.00 0.45 -0.75 4.52 4.25 1x6jA1 MET 72 HB2 0.06 0.02 0.07 -0.04 2.15 2.26 1x6jA1 MET 72 HB3 0.03 0.08 0.12 -0.04 2.03 2.22 1x6jA1 MET 72 HG2 0.23 -0.03 -0.15 -0.04 2.63 2.65 1x6jA1 MET 72 HG3 0.18 0.03 -0.11 -0.04 2.56 2.62 1x6jA1 MET 72 HE3 0.15 -0.03 0.00 -0.04 2.10 2.18 1x6jA1 VAL 73 H -0.04 0.64 -0.05 -0.55 8.24 8.25 1x6jA1 VAL 73 HA 0.01 0.00 0.38 -0.75 4.13 3.77 1x6jA1 VAL 73 HB -0.06 0.11 0.18 -0.04 2.12 2.31 1x6jA1 VAL 73 HG13 0.08 -0.01 -0.24 -0.04 0.97 0.77 1x6jA1 VAL 73 HG23 0.12 0.00 0.02 -0.04 0.95 1.06 1x6jA1 ARG 74 H -0.03 0.45 -0.28 -0.55 8.46 8.05 1x6jA1 ARG 74 HA -0.00 0.06 0.41 -0.75 4.34 4.05 1x6jA1 ARG 74 HB2 -0.02 0.07 0.12 -0.04 1.90 2.03 1x6jA1 ARG 74 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.72 1x6jA1 ARG 74 HG2 -0.02 -0.00 0.02 -0.04 1.67 1.63 1x6jA1 ARG 74 HG3 -0.04 0.06 0.05 -0.04 1.67 1.71 1x6jA1 ARG 74 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1x6jA1 ARG 74 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.02 1x6jA1 LEU 75 H -0.01 0.44 -0.20 -0.55 8.37 8.06 1x6jA1 LEU 75 HA 0.05 0.00 0.57 -0.75 4.35 4.21 1x6jA1 LEU 75 HB2 0.04 0.04 0.14 -0.04 1.64 1.82 1x6jA1 LEU 75 HB3 0.04 0.08 0.16 -0.04 1.64 1.88 1x6jA1 LEU 75 HG 0.24 0.01 -0.12 -0.04 1.64 1.73 1x6jA1 LEU 75 HD13 0.07 -0.01 0.04 -0.04 0.93 0.98 1x6jA1 LEU 75 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.91 1x6jA1 ILE 76 H -0.14 0.60 -0.09 -0.55 8.25 8.07 1x6jA1 ILE 76 HA -0.27 -0.01 0.50 -0.75 4.18 3.64 1x6jA1 ILE 76 HB -0.14 0.19 0.17 -0.04 1.89 2.07 1x6jA1 ILE 76 HG12 -1.88 -0.05 0.01 -0.04 1.49 -0.47 1x6jA1 ILE 76 HG13 -0.72 0.04 0.06 -0.04 1.21 0.54 1x6jA1 ILE 76 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.69 1x6jA1 ILE 76 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1x6jA1 GLN 77 H -0.01 0.44 -0.19 -0.55 8.47 8.16 1x6jA1 GLN 77 HA 0.03 0.04 0.40 -0.75 4.36 4.08 1x6jA1 GLN 77 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1x6jA1 GLN 77 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1x6jA1 GLN 77 HG2 0.02 0.02 0.08 -0.04 2.40 2.47 1x6jA1 GLN 77 HG3 0.01 0.25 0.12 -0.04 2.39 2.73 1x6jA1 GLN 77 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1x6jA1 GLN 77 HE22 0.02 0.13 0.10 -0.04 7.69 7.90 1x6jA1 THR 78 H 0.03 0.57 -0.04 -0.55 8.28 8.30 1x6jA1 THR 78 HA 0.03 0.02 0.53 -0.75 4.39 4.22 1x6jA1 THR 78 HB 0.05 0.07 0.22 -0.04 4.32 4.62 1x6jA1 THR 78 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.10 1x6jA1 ARG 79 H 0.12 0.71 -0.02 -0.55 8.46 8.72 1x6jA1 ARG 79 HA 0.06 0.02 0.47 -0.75 4.34 4.13 1x6jA1 ARG 79 HB2 0.37 0.07 0.10 -0.04 1.90 2.40 1x6jA1 ARG 79 HB3 0.10 -0.03 -0.02 -0.04 1.80 1.80 1x6jA1 ARG 79 HG2 0.16 0.09 0.09 -0.04 1.67 1.97 1x6jA1 ARG 79 HG3 0.18 -0.05 -0.03 -0.04 1.67 1.74 1x6jA1 ARG 79 HD2 0.01 0.02 0.00 -0.04 3.22 3.20 1x6jA1 ARG 79 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 1x6jA1 ASN 80 H 0.14 0.62 -0.15 -0.55 8.53 8.59 1x6jA1 ASN 80 HA 0.08 -0.01 0.47 -0.75 4.76 4.55 1x6jA1 ASN 80 HB2 0.09 0.16 0.21 -0.04 2.88 3.29 1x6jA1 ASN 80 HB3 0.08 -0.05 0.02 -0.04 2.79 2.80 1x6jA1 ASN 80 HD21 0.18 0.36 0.20 -0.04 7.03 7.73 1x6jA1 ASN 80 HD22 0.10 -0.07 0.07 -0.04 7.74 7.80 1x6jA1 ARG 81 H 0.05 0.48 -0.20 -0.55 8.46 8.24 1x6jA1 ARG 81 HA 0.03 0.00 0.40 -0.75 4.34 4.01 1x6jA1 ARG 81 HB2 0.03 0.08 0.17 -0.04 1.90 2.14 1x6jA1 ARG 81 HB3 0.03 0.10 0.18 -0.04 1.80 2.07 1x6jA1 ARG 81 HG2 0.01 -0.01 -0.20 -0.04 1.67 1.43 1x6jA1 ARG 81 HG3 0.02 -0.03 0.04 -0.04 1.67 1.65 1x6jA1 ARG 81 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1x6jA1 ARG 81 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 1x6jA1 GLU 82 H 0.03 0.39 -0.22 -0.55 8.60 8.25 1x6jA1 GLU 82 HA 0.01 0.06 0.50 -0.75 4.29 4.11 1x6jA1 GLU 82 HB2 0.01 0.07 0.07 -0.04 2.09 2.21 1x6jA1 GLU 82 HB3 0.00 -0.07 0.06 -0.04 1.99 1.94 1x6jA1 GLU 82 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 1x6jA1 GLU 82 HG3 0.02 0.19 0.09 -0.04 2.34 2.60 1x6jA1 ARG 83 H 0.01 0.27 -0.29 -0.55 8.46 7.90 1x6jA1 ARG 83 HA -0.03 0.04 0.61 -0.75 4.34 4.20 1x6jA1 ARG 83 HB2 -0.03 0.10 0.10 -0.04 1.90 2.02 1x6jA1 ARG 83 HB3 -0.04 0.02 0.06 -0.04 1.80 1.80 1x6jA1 ARG 83 HG2 -0.17 -0.03 -0.03 -0.04 1.67 1.40 1x6jA1 ARG 83 HG3 -0.10 -0.04 0.03 -0.04 1.67 1.52 1x6jA1 ARG 83 HD2 -0.63 -0.06 -0.04 -0.04 3.22 2.45 1x6jA1 ARG 83 HD3 -0.11 -0.01 -0.07 -0.04 3.22 2.99 1x6jA1 GLY 84 H -0.00 0.35 -0.13 -0.55 8.43 8.10 1x6jA1 GLY 84 HA2 -0.02 -0.03 0.21 -0.51 4.01 3.66 1x6jA1 GLY 84 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 1x6jA1 PRO 85 HA -0.00 0.03 0.54 -0.51 4.44 4.50 1x6jA1 PRO 85 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1x6jA1 PRO 85 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 1x6jA1 PRO 85 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1x6jA1 PRO 85 HG3 0.00 0.04 0.07 -0.04 2.03 2.09 1x6jA1 PRO 85 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 1x6jA1 PRO 85 HD3 -0.00 0.12 0.19 -0.04 3.65 3.91 1x6jA1 VAL 86 H 0.00 0.14 0.17 -0.55 8.24 8.00 1x6jA1 VAL 86 HA 0.00 0.13 0.68 -0.75 4.13 4.19 1x6jA1 VAL 86 HB 0.00 -0.05 0.18 -0.04 2.12 2.21 1x6jA1 VAL 86 HG13 0.00 -0.03 -0.15 -0.04 0.97 0.76 1x6jA1 VAL 86 HG23 0.00 0.05 -0.00 -0.04 0.95 0.96 1x6jA1 ALA 87 H 0.01 0.22 0.11 -0.55 8.40 8.19 1x6jA1 ALA 87 HA 0.01 0.09 0.67 -0.75 4.34 4.35 1x6jA1 ALA 87 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1x6jA1 ILE 88 H 0.00 0.13 0.07 -0.55 8.25 7.90 1x6jA1 ILE 88 HA 0.00 0.16 0.41 -0.75 4.18 4.00 1x6jA1 ILE 88 HB 0.00 0.00 0.07 -0.04 1.89 1.92 1x6jA1 ILE 88 HG12 0.00 0.01 0.11 -0.04 1.49 1.58 1x6jA1 ILE 88 HG13 0.00 -0.00 0.05 -0.04 1.21 1.22 1x6jA1 ILE 88 HG23 0.00 0.01 -0.01 -0.04 0.93 0.90 1x6jA1 ILE 88 HD13 0.00 0.00 0.03 -0.04 0.88 0.87