============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 3 0.900 -3.214 -5.330 -2.587 -99.200 -91.000 TRP 4 1.040 3.128 -10.611 -0.391 -99.200 -91.000 TRP6 4 1.020 5.211 -11.798 -0.507 -99.200 -91.000 TYR 13 0.840 -4.179 -19.430 -4.053 -99.200 -91.000 HIS 17 0.900 -2.912 -20.749 -0.546 -99.200 -91.000 TYR 47 0.840 3.310 -16.470 -4.389 -99.200 -91.000 TYR 66 0.840 0.008 -2.015 -11.888 -99.200 -91.000 HIS 68 0.900 7.059 0.918 -4.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtqA9 ALA 1 HA -0.10 -0.05 0.17 -0.75 4.34 3.61 2jtqA9 ALA 1 HB3 -0.07 -0.00 0.10 -0.04 1.41 1.39 2jtqA9 GLU 2 H -0.21 0.31 0.15 -0.55 8.60 8.31 2jtqA9 GLU 2 HA -0.05 0.11 0.59 -0.75 4.29 4.19 2jtqA9 GLU 2 HB2 0.02 0.08 -0.08 -0.04 2.09 2.08 2jtqA9 GLU 2 HB3 0.05 -0.05 -0.02 -0.04 1.99 1.94 2jtqA9 GLU 2 HG2 0.11 -0.05 -0.15 -0.04 2.34 2.22 2jtqA9 GLU 2 HG3 -0.07 0.12 0.15 -0.04 2.34 2.50 2jtqA9 HIS 3 H 0.03 0.74 0.29 -0.55 8.41 8.92 2jtqA9 HIS 3 HA 0.22 0.13 0.54 -0.75 4.63 4.77 2jtqA9 HIS 3 HB2 0.06 -0.03 -0.12 -0.04 3.26 3.12 2jtqA9 HIS 3 HB3 0.12 -0.03 -0.01 -0.04 3.20 3.24 2jtqA9 HIS 3 HD2 0.07 -0.03 -0.23 -0.04 6.97 6.74 2jtqA9 HIS 3 HE1 0.06 -0.01 0.01 -0.04 7.75 7.76 2jtqA9 TRP 4 H 0.47 0.26 0.13 -0.55 7.97 8.28 2jtqA9 TRP 4 HA 0.16 0.24 0.89 -0.75 4.62 5.14 2jtqA9 TRP 4 HB2 0.16 0.02 0.08 -0.04 3.23 3.44 2jtqA9 TRP 4 HB3 0.25 -0.06 -0.08 -0.04 3.23 3.29 2jtqA9 TRP 4 HD1 0.08 -0.05 -0.33 -0.04 7.22 6.89 2jtqA9 TRP 4 HE1 0.03 0.04 -0.12 -0.04 10.20 10.11 2jtqA9 TRP 4 HE3 -0.07 -0.07 -0.17 -0.04 7.59 7.25 2jtqA9 TRP 4 HZ2 -0.00 0.03 -0.05 -0.04 7.44 7.37 2jtqA9 TRP 4 HZ3 -0.15 -0.03 -0.09 -0.04 7.13 6.82 2jtqA9 TRP 4 HH2 -0.04 -0.00 -0.04 -0.04 7.19 7.07 2jtqA9 ILE 5 H 0.18 0.70 0.17 -0.55 8.25 8.75 2jtqA9 ILE 5 HA 0.09 0.19 0.86 -0.75 4.18 4.56 2jtqA9 ILE 5 HB -0.02 0.02 0.04 -0.04 1.89 1.89 2jtqA9 ILE 5 HG12 -0.04 0.01 -0.15 -0.04 1.49 1.26 2jtqA9 ILE 5 HG13 -0.00 0.02 -0.19 -0.04 1.21 0.99 2jtqA9 ILE 5 HG23 -0.07 -0.01 -0.26 -0.04 0.93 0.54 2jtqA9 ILE 5 HD13 0.07 0.02 -0.36 -0.04 0.88 0.56 2jtqA9 ASP 6 H -0.03 0.83 0.22 -0.55 8.40 8.87 2jtqA9 ASP 6 HA -0.91 0.05 0.71 -0.75 4.63 3.73 2jtqA9 ASP 6 HB2 -0.23 0.07 0.11 -0.04 2.71 2.61 2jtqA9 ASP 6 HB3 -0.15 0.02 0.31 -0.04 2.70 2.84 2jtqA9 VAL 7 H -0.24 0.64 0.39 -0.55 8.24 8.48 2jtqA9 VAL 7 HA -0.11 0.46 0.74 -0.75 4.13 4.46 2jtqA9 VAL 7 HB -0.07 -0.12 0.15 -0.04 2.12 2.04 2jtqA9 VAL 7 HG13 -0.08 0.09 -0.05 -0.04 0.97 0.88 2jtqA9 VAL 7 HG23 -0.06 0.00 -0.20 -0.04 0.95 0.65 2jtqA9 ARG 8 H -0.16 0.10 -0.13 -0.55 8.46 7.73 2jtqA9 ARG 8 HA -0.03 -0.04 0.55 -0.75 4.34 4.06 2jtqA9 ARG 8 HB2 -0.07 -0.13 0.21 -0.04 1.90 1.87 2jtqA9 ARG 8 HB3 -0.04 0.16 -0.09 -0.04 1.80 1.79 2jtqA9 ARG 8 HG2 0.02 0.14 0.08 -0.04 1.67 1.87 2jtqA9 ARG 8 HG3 0.01 -0.17 0.18 -0.04 1.67 1.65 2jtqA9 ARG 8 HD2 0.07 0.08 -0.01 -0.04 3.22 3.31 2jtqA9 ARG 8 HD3 0.07 -0.20 -0.06 -0.04 3.22 2.99 2jtqA9 VAL 9 H -0.01 0.04 0.19 -0.55 8.24 7.91 2jtqA9 VAL 9 HA -0.02 0.17 0.57 -0.75 4.13 4.09 2jtqA9 VAL 9 HB 0.00 0.04 0.12 -0.04 2.12 2.24 2jtqA9 VAL 9 HG13 -0.01 0.02 0.11 -0.04 0.97 1.05 2jtqA9 VAL 9 HG23 0.01 -0.03 0.08 -0.04 0.95 0.97 2jtqA9 PRO 10 HA 0.00 0.12 0.24 -0.51 4.44 4.29 2jtqA9 PRO 10 HB2 -0.02 0.10 0.02 -0.04 2.28 2.34 2jtqA9 PRO 10 HB3 -0.08 0.09 0.07 -0.04 2.02 2.06 2jtqA9 PRO 10 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 2jtqA9 PRO 10 HG3 -0.03 0.10 0.08 -0.04 2.03 2.14 2jtqA9 PRO 10 HD2 -0.01 0.07 0.24 -0.04 3.68 3.93 2jtqA9 PRO 10 HD3 -0.04 0.18 0.24 -0.04 3.65 4.00 2jtqA9 GLU 11 H 0.02 0.09 -0.24 -0.55 8.60 7.93 2jtqA9 GLU 11 HA 0.04 0.15 0.41 -0.75 4.29 4.13 2jtqA9 GLU 11 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 2jtqA9 GLU 11 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.91 2jtqA9 GLU 11 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 2jtqA9 GLU 11 HG3 0.03 0.03 -0.10 -0.04 2.34 2.26 2jtqA9 GLN 12 H 0.06 0.21 -0.34 -0.55 8.47 7.86 2jtqA9 GLN 12 HA 0.06 0.17 0.54 -0.75 4.36 4.37 2jtqA9 GLN 12 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 2jtqA9 GLN 12 HB3 0.07 0.03 0.06 -0.04 2.02 2.13 2jtqA9 GLN 12 HG2 0.04 0.09 -0.04 -0.04 2.40 2.45 2jtqA9 GLN 12 HG3 0.04 -0.07 -0.05 -0.04 2.39 2.26 2jtqA9 GLN 12 HE21 0.02 0.03 0.03 -0.04 6.97 7.00 2jtqA9 GLN 12 HE22 0.02 -0.05 0.05 -0.04 7.69 7.68 2jtqA9 TYR 13 H 0.18 0.12 -0.17 -0.55 8.29 7.87 2jtqA9 TYR 13 HA 0.12 0.22 0.46 -0.75 4.56 4.61 2jtqA9 TYR 13 HB2 -0.02 -0.08 0.04 -0.04 3.06 2.97 2jtqA9 TYR 13 HB3 -0.02 0.14 0.10 -0.04 2.98 3.16 2jtqA9 TYR 13 HD2 -0.04 -0.03 -0.14 -0.04 7.15 6.89 2jtqA9 TYR 13 HE2 -0.16 0.06 -0.21 -0.04 6.85 6.50 2jtqA9 GLN 14 H 0.17 0.30 -0.42 -0.55 8.47 7.97 2jtqA9 GLN 14 HA 0.08 0.07 0.27 -0.75 4.36 4.02 2jtqA9 GLN 14 HB2 0.07 0.13 0.04 -0.04 2.15 2.36 2jtqA9 GLN 14 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 2jtqA9 GLN 14 HG2 0.11 0.01 -0.03 -0.04 2.40 2.45 2jtqA9 GLN 14 HG3 0.18 0.01 -0.03 -0.04 2.39 2.51 2jtqA9 GLN 14 HE21 0.07 0.35 -0.27 -0.04 6.97 7.08 2jtqA9 GLN 14 HE22 0.03 -0.09 -0.14 -0.04 7.69 7.46 2jtqA9 GLN 15 H 0.06 0.30 -0.98 -0.55 8.47 7.30 2jtqA9 GLN 15 HA 0.01 0.05 0.84 -0.75 4.36 4.50 2jtqA9 GLN 15 HB2 0.04 0.07 0.15 -0.04 2.15 2.36 2jtqA9 GLN 15 HB3 0.02 -0.05 0.07 -0.04 2.02 2.01 2jtqA9 GLN 15 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 2jtqA9 GLN 15 HG3 0.04 0.09 -0.36 -0.04 2.39 2.11 2jtqA9 GLN 15 HE21 0.04 0.49 -0.13 -0.04 6.97 7.33 2jtqA9 GLN 15 HE22 0.03 -0.12 -0.12 -0.04 7.69 7.44 2jtqA9 GLU 16 H 0.05 0.60 0.25 -0.55 8.60 8.96 2jtqA9 GLU 16 HA -0.12 0.24 0.75 -0.75 4.29 4.41 2jtqA9 GLU 16 HB2 -0.02 0.05 -0.05 -0.04 2.09 2.03 2jtqA9 GLU 16 HB3 0.03 -0.11 0.01 -0.04 1.99 1.88 2jtqA9 GLU 16 HG2 -0.02 -0.05 -0.16 -0.04 2.34 2.07 2jtqA9 GLU 16 HG3 -0.09 0.08 0.08 -0.04 2.34 2.37 2jtqA9 HIS 17 H -0.31 0.70 0.37 -0.55 8.41 8.62 2jtqA9 HIS 17 HA 0.15 -0.03 0.45 -0.75 4.63 4.44 2jtqA9 HIS 17 HB2 0.05 0.01 0.06 -0.04 3.26 3.34 2jtqA9 HIS 17 HB3 -0.31 0.03 0.04 -0.04 3.20 2.92 2jtqA9 HIS 17 HD2 -0.11 0.20 -0.27 -0.04 6.97 6.74 2jtqA9 HIS 17 HE1 -0.28 -0.02 -0.23 -0.04 7.75 7.18 2jtqA9 VAL 18 H 0.25 0.07 0.08 -0.55 8.24 8.08 2jtqA9 VAL 18 HA -0.20 0.22 0.65 -0.75 4.13 4.05 2jtqA9 VAL 18 HB -0.22 -0.07 0.02 -0.04 2.12 1.81 2jtqA9 VAL 18 HG13 -0.77 0.06 -0.12 -0.04 0.97 0.10 2jtqA9 VAL 18 HG23 -0.65 -0.01 -0.07 -0.04 0.95 0.18 2jtqA9 GLN 19 H -0.18 0.71 0.20 -0.55 8.47 8.65 2jtqA9 GLN 19 HA -0.02 -0.03 0.27 -0.75 4.36 3.82 2jtqA9 GLN 19 HB2 -0.12 0.09 -0.07 -0.04 2.15 2.01 2jtqA9 GLN 19 HB3 -0.14 -0.02 0.10 -0.04 2.02 1.92 2jtqA9 GLN 19 HG2 -0.05 0.01 -0.19 -0.04 2.40 2.13 2jtqA9 GLN 19 HG3 -0.05 -0.03 -0.03 -0.04 2.39 2.25 2jtqA9 GLN 19 HE21 -0.07 0.04 -0.05 -0.04 6.97 6.85 2jtqA9 GLN 19 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 2jtqA9 GLY 20 H 0.09 0.12 0.15 -0.55 8.43 8.25 2jtqA9 GLY 20 HA2 0.08 -0.00 0.31 -0.51 4.01 3.89 2jtqA9 GLY 20 HA3 0.03 0.06 0.33 -0.51 4.01 3.93 2jtqA9 ALA 21 H 0.15 0.37 -0.48 -0.55 8.40 7.90 2jtqA9 ALA 21 HA 0.27 0.07 0.61 -0.75 4.34 4.54 2jtqA9 ALA 21 HB3 0.42 -0.02 -0.05 -0.04 1.41 1.72 2jtqA9 ILE 22 H 0.19 0.57 0.39 -0.55 8.25 8.85 2jtqA9 ILE 22 HA -0.03 0.15 0.73 -0.75 4.18 4.28 2jtqA9 ILE 22 HB -0.05 -0.08 -0.12 -0.04 1.89 1.60 2jtqA9 ILE 22 HG12 0.04 0.06 0.05 -0.04 1.49 1.60 2jtqA9 ILE 22 HG13 0.07 0.10 0.11 -0.04 1.21 1.45 2jtqA9 ILE 22 HG23 -0.08 -0.01 0.04 -0.04 0.93 0.84 2jtqA9 ILE 22 HD13 -0.10 -0.00 -0.05 -0.04 0.88 0.68 2jtqA9 ASN 23 H -0.35 0.30 0.15 -0.55 8.53 8.09 2jtqA9 ASN 23 HA -0.23 0.16 0.77 -0.75 4.76 4.70 2jtqA9 ASN 23 HB2 -0.81 -0.01 0.01 -0.04 2.88 2.03 2jtqA9 ASN 23 HB3 -0.92 0.00 0.09 -0.04 2.79 1.92 2jtqA9 ASN 23 HD21 -0.08 -0.12 -0.16 -0.04 7.03 6.62 2jtqA9 ASN 23 HD22 -0.09 0.35 -0.38 -0.04 7.74 7.58 2jtqA9 ILE 24 H -0.15 0.68 0.02 -0.55 8.25 8.25 2jtqA9 ILE 24 HA -0.12 0.14 0.49 -0.75 4.18 3.93 2jtqA9 ILE 24 HB -0.09 -0.04 0.01 -0.04 1.89 1.73 2jtqA9 ILE 24 HG12 -0.10 0.13 -0.06 -0.04 1.49 1.42 2jtqA9 ILE 24 HG13 -0.10 -0.12 -0.52 -0.04 1.21 0.42 2jtqA9 ILE 24 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.69 2jtqA9 ILE 24 HD13 -0.07 0.01 -0.15 -0.04 0.88 0.62 2jtqA9 PRO 25 HA -0.08 0.26 0.22 -0.51 4.44 4.34 2jtqA9 PRO 25 HB2 -0.04 -0.07 0.02 -0.04 2.28 2.15 2jtqA9 PRO 25 HB3 -0.06 0.10 0.07 -0.04 2.02 2.09 2jtqA9 PRO 25 HG2 -0.05 -0.09 0.08 -0.04 2.03 1.93 2jtqA9 PRO 25 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 2jtqA9 PRO 25 HD2 -0.08 0.11 0.17 -0.04 3.68 3.84 2jtqA9 PRO 25 HD3 -0.10 0.18 0.07 -0.04 3.65 3.76 2jtqA9 LEU 26 H -0.05 0.55 0.28 -0.55 8.37 8.60 2jtqA9 LEU 26 HA -0.06 0.08 0.26 -0.75 4.35 3.88 2jtqA9 LEU 26 HB2 -0.04 0.07 0.19 -0.04 1.64 1.82 2jtqA9 LEU 26 HB3 -0.03 -0.06 0.16 -0.04 1.64 1.67 2jtqA9 LEU 26 HG -0.03 0.04 -0.13 -0.04 1.64 1.47 2jtqA9 LEU 26 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 2jtqA9 LEU 26 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 2jtqA9 LYS 27 H -0.03 0.06 -0.19 -0.55 8.42 7.70 2jtqA9 LYS 27 HA -0.03 0.10 0.38 -0.75 4.32 4.02 2jtqA9 LYS 27 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.86 2jtqA9 LYS 27 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.72 2jtqA9 LYS 27 HG2 -0.02 0.04 -0.17 -0.04 1.46 1.28 2jtqA9 LYS 27 HG3 -0.02 0.02 0.04 -0.04 1.46 1.47 2jtqA9 LYS 27 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2jtqA9 LYS 27 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 2jtqA9 LYS 27 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2jtqA9 LYS 27 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2jtqA9 GLU 28 H -0.04 0.31 -0.22 -0.55 8.60 8.10 2jtqA9 GLU 28 HA -0.03 0.11 0.63 -0.75 4.29 4.25 2jtqA9 GLU 28 HB2 -0.05 0.03 0.10 -0.04 2.09 2.13 2jtqA9 GLU 28 HB3 -0.05 -0.00 -0.08 -0.04 1.99 1.82 2jtqA9 GLU 28 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 2jtqA9 GLU 28 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 2jtqA9 VAL 29 H -0.06 0.59 -0.17 -0.55 8.24 8.05 2jtqA9 VAL 29 HA -0.07 -0.03 0.08 -0.75 4.13 3.36 2jtqA9 VAL 29 HB -0.08 0.18 -0.17 -0.04 2.12 2.01 2jtqA9 VAL 29 HG13 -0.08 0.03 -0.09 -0.04 0.97 0.79 2jtqA9 VAL 29 HG23 -0.10 -0.00 -0.09 -0.04 0.95 0.72 2jtqA9 LYS 30 H -0.05 0.37 -0.32 -0.55 8.42 7.86 2jtqA9 LYS 30 HA -0.06 0.05 0.30 -0.75 4.32 3.85 2jtqA9 LYS 30 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.84 2jtqA9 LYS 30 HB3 -0.03 0.08 0.02 -0.04 1.79 1.82 2jtqA9 LYS 30 HG2 -0.01 0.04 -0.15 -0.04 1.46 1.29 2jtqA9 LYS 30 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 2jtqA9 LYS 30 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 2jtqA9 LYS 30 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2jtqA9 LYS 30 HE2 0.00 0.05 -0.02 -0.04 2.99 2.97 2jtqA9 LYS 30 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2jtqA9 GLU 31 H -0.03 0.37 -0.28 -0.55 8.60 8.12 2jtqA9 GLU 31 HA 0.00 0.17 0.79 -0.75 4.29 4.50 2jtqA9 GLU 31 HB2 -0.02 0.03 0.16 -0.04 2.09 2.22 2jtqA9 GLU 31 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 2jtqA9 GLU 31 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.31 2jtqA9 GLU 31 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2jtqA9 ARG 32 H -0.03 0.66 0.11 -0.55 8.46 8.65 2jtqA9 ARG 32 HA -0.02 0.04 0.20 -0.75 4.34 3.82 2jtqA9 ARG 32 HB2 -0.03 0.00 0.02 -0.04 1.90 1.85 2jtqA9 ARG 32 HB3 -0.05 -0.03 -0.17 -0.04 1.80 1.51 2jtqA9 ARG 32 HG2 -0.04 -0.00 -0.13 -0.04 1.67 1.45 2jtqA9 ARG 32 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.63 2jtqA9 ARG 32 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.13 2jtqA9 ARG 32 HD3 -0.05 -0.06 -0.06 -0.04 3.22 3.01 2jtqA9 ILE 33 H -0.05 0.68 -0.21 -0.55 8.25 8.12 2jtqA9 ILE 33 HA -0.05 -0.05 0.34 -0.75 4.18 3.67 2jtqA9 ILE 33 HB -0.16 -0.00 0.03 -0.04 1.89 1.72 2jtqA9 ILE 33 HG12 -0.54 0.02 -0.09 -0.04 1.49 0.83 2jtqA9 ILE 33 HG13 -0.08 0.07 -0.07 -0.04 1.21 1.09 2jtqA9 ILE 33 HG23 -0.21 0.04 -0.14 -0.04 0.93 0.57 2jtqA9 ILE 33 HD13 -0.10 -0.03 -0.10 -0.04 0.88 0.62 2jtqA9 ALA 34 H 0.04 0.33 -0.40 -0.55 8.40 7.82 2jtqA9 ALA 34 HA 0.17 0.12 0.19 -0.75 4.34 4.08 2jtqA9 ALA 34 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2jtqA9 THR 35 H 0.02 0.25 -0.41 -0.55 8.28 7.59 2jtqA9 THR 35 HA 0.02 0.09 0.60 -0.75 4.39 4.34 2jtqA9 THR 35 HB -0.01 0.06 0.07 -0.04 4.32 4.41 2jtqA9 THR 35 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.13 2jtqA9 ALA 36 H -0.00 0.43 -0.03 -0.55 8.40 8.25 2jtqA9 ALA 36 HA -0.04 0.02 0.30 -0.75 4.34 3.88 2jtqA9 ALA 36 HB3 -0.06 -0.03 -0.01 -0.04 1.41 1.26 2jtqA9 VAL 37 H 0.05 0.70 -0.24 -0.55 8.24 8.20 2jtqA9 VAL 37 HA 0.09 0.08 0.65 -0.75 4.13 4.19 2jtqA9 VAL 37 HB 0.18 0.02 0.02 -0.04 2.12 2.29 2jtqA9 VAL 37 HG13 0.30 0.01 -0.11 -0.04 0.97 1.12 2jtqA9 VAL 37 HG23 -0.09 -0.01 -0.29 -0.04 0.95 0.52 2jtqA9 PRO 38 HA 0.05 0.21 0.45 -0.51 4.44 4.64 2jtqA9 PRO 38 HB2 0.02 -0.08 -0.04 -0.04 2.28 2.14 2jtqA9 PRO 38 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 2jtqA9 PRO 38 HG2 0.03 -0.04 0.02 -0.04 2.03 1.99 2jtqA9 PRO 38 HG3 0.03 0.19 0.03 -0.04 2.03 2.24 2jtqA9 PRO 38 HD2 0.06 -0.00 0.05 -0.04 3.68 3.74 2jtqA9 PRO 38 HD3 0.04 0.26 -0.47 -0.04 3.65 3.44 2jtqA9 ASP 39 H 0.06 0.10 -0.34 -0.55 8.40 7.68 2jtqA9 ASP 39 HA -0.04 0.05 0.50 -0.75 4.63 4.39 2jtqA9 ASP 39 HB2 0.02 0.05 0.04 -0.04 2.71 2.77 2jtqA9 ASP 39 HB3 0.06 0.02 0.08 -0.04 2.70 2.81 2jtqA9 LYS 40 H -0.19 0.29 0.25 -0.55 8.42 8.22 2jtqA9 LYS 40 HA -0.92 0.15 0.37 -0.75 4.32 3.16 2jtqA9 LYS 40 HB2 -0.25 -0.04 0.15 -0.04 1.87 1.69 2jtqA9 LYS 40 HB3 -0.42 0.03 0.19 -0.04 1.79 1.55 2jtqA9 LYS 40 HG2 -1.42 0.01 -0.03 -0.04 1.46 -0.03 2jtqA9 LYS 40 HG3 -0.38 0.10 0.10 -0.04 1.46 1.24 2jtqA9 LYS 40 HD2 -0.20 -0.06 0.02 -0.04 1.69 1.41 2jtqA9 LYS 40 HD3 -0.34 0.08 -0.29 -0.04 1.68 1.09 2jtqA9 LYS 40 HE2 -0.17 -0.03 -0.01 -0.04 2.99 2.74 2jtqA9 LYS 40 HE3 -0.13 -0.06 0.04 -0.04 2.99 2.80 2jtqA9 ASN 41 H -0.07 0.02 -0.51 -0.55 8.53 7.43 2jtqA9 ASN 41 HA 0.02 0.06 0.61 -0.75 4.76 4.70 2jtqA9 ASN 41 HB2 -0.06 -0.04 -0.01 -0.04 2.88 2.73 2jtqA9 ASN 41 HB3 -0.08 0.01 -0.05 -0.04 2.79 2.63 2jtqA9 ASN 41 HD21 -0.38 0.03 0.12 -0.04 7.03 6.77 2jtqA9 ASN 41 HD22 -0.32 0.01 -0.01 -0.04 7.74 7.38 2jtqA9 ASP 42 H 0.06 0.42 -0.36 -0.55 8.40 7.97 2jtqA9 ASP 42 HA -0.01 0.07 0.47 -0.75 4.63 4.41 2jtqA9 ASP 42 HB2 0.10 -0.00 -0.01 -0.04 2.71 2.76 2jtqA9 ASP 42 HB3 0.19 0.00 -0.20 -0.04 2.70 2.65 2jtqA9 THR 43 H 0.02 0.51 -0.15 -0.55 8.28 8.11 2jtqA9 THR 43 HA 0.14 0.42 0.63 -0.75 4.39 4.82 2jtqA9 THR 43 HB 0.02 -0.11 0.41 -0.04 4.32 4.59 2jtqA9 THR 43 HG23 -0.04 0.00 -0.06 -0.04 1.22 1.09 2jtqA9 VAL 44 H 0.08 0.50 -0.13 -0.55 8.24 8.14 2jtqA9 VAL 44 HA 0.03 0.04 0.55 -0.75 4.13 4.00 2jtqA9 VAL 44 HB -0.03 -0.06 0.08 -0.04 2.12 2.07 2jtqA9 VAL 44 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.65 2jtqA9 VAL 44 HG23 0.11 0.06 -0.15 -0.04 0.95 0.93 2jtqA9 LYS 45 H -0.20 0.72 0.41 -0.55 8.42 8.79 2jtqA9 LYS 45 HA -0.31 0.29 0.82 -0.75 4.32 4.36 2jtqA9 LYS 45 HB2 -1.05 -0.06 0.23 -0.04 1.87 0.95 2jtqA9 LYS 45 HB3 -1.19 -0.10 -0.02 -0.04 1.79 0.45 2jtqA9 LYS 45 HG2 -0.53 0.09 0.01 -0.04 1.46 0.99 2jtqA9 LYS 45 HG3 -1.55 -0.03 -0.01 -0.04 1.46 -0.17 2jtqA9 LYS 45 HD2 -1.52 -0.08 -0.06 -0.04 1.69 -0.02 2jtqA9 LYS 45 HD3 -0.53 0.02 -0.09 -0.04 1.68 1.04 2jtqA9 LYS 45 HE2 -0.21 0.06 -0.03 -0.04 2.99 2.77 2jtqA9 LYS 45 HE3 -0.16 -0.02 -0.05 -0.04 2.99 2.72 2jtqA9 VAL 46 H -0.14 0.45 0.36 -0.55 8.24 8.37 2jtqA9 VAL 46 HA 0.03 0.35 0.99 -0.75 4.13 4.74 2jtqA9 VAL 46 HB -0.04 -0.12 0.07 -0.04 2.12 1.99 2jtqA9 VAL 46 HG13 -0.07 0.06 -0.25 -0.04 0.97 0.67 2jtqA9 VAL 46 HG23 -0.05 0.01 0.00 -0.04 0.95 0.87 2jtqA9 TYR 47 H 0.01 0.45 0.35 -0.55 8.29 8.55 2jtqA9 TYR 47 HA 0.05 0.31 0.66 -0.75 4.56 4.82 2jtqA9 TYR 47 HB2 0.14 -0.02 -0.05 -0.04 3.06 3.10 2jtqA9 TYR 47 HB3 0.20 0.10 -0.32 -0.04 2.98 2.91 2jtqA9 TYR 47 HD2 0.25 0.04 -0.18 -0.04 7.15 7.22 2jtqA9 TYR 47 HE2 0.24 0.06 -0.16 -0.04 6.85 6.95 2jtqA9 CYS 48 H 0.24 0.40 0.30 -0.55 8.50 8.88 2jtqA9 CYS 48 HA -0.07 0.15 0.42 -0.75 4.58 4.33 2jtqA9 CYS 48 HB2 0.00 -0.03 0.25 -0.04 2.97 3.15 2jtqA9 CYS 48 HB3 -0.04 0.17 -0.04 -0.04 2.97 3.03 2jtqA9 ASN 49 H 0.05 0.09 0.20 -0.55 8.53 8.33 2jtqA9 ASN 49 HA 0.11 0.19 0.62 -0.75 4.76 4.93 2jtqA9 ASN 49 HB2 0.06 0.05 0.16 -0.04 2.88 3.11 2jtqA9 ASN 49 HB3 0.04 -0.10 0.24 -0.04 2.79 2.93 2jtqA9 ASN 49 HD21 0.04 -0.02 0.04 -0.04 7.03 7.05 2jtqA9 ASN 49 HD22 0.04 0.10 0.00 -0.04 7.74 7.84 2jtqA9 ALA 50 H 0.05 0.03 0.15 -0.55 8.40 8.08 2jtqA9 ALA 50 HA 0.04 0.27 0.40 -0.75 4.34 4.30 2jtqA9 ALA 50 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 2jtqA9 GLY 51 H 0.05 -0.11 -0.20 -0.55 8.43 7.62 2jtqA9 GLY 51 HA2 0.07 0.20 -0.05 -0.51 4.01 3.71 2jtqA9 GLY 51 HA3 0.05 0.31 0.49 -0.51 4.01 4.35 2jtqA9 ARG 52 H 0.02 0.11 -0.25 -0.55 8.46 7.80 2jtqA9 ARG 52 HA 0.01 0.21 0.37 -0.75 4.34 4.17 2jtqA9 ARG 52 HB2 0.01 0.10 0.04 -0.04 1.90 2.01 2jtqA9 ARG 52 HB3 0.01 0.12 0.04 -0.04 1.80 1.92 2jtqA9 ARG 52 HG2 0.01 -0.18 0.08 -0.04 1.67 1.54 2jtqA9 ARG 52 HG3 0.01 0.01 -0.02 -0.04 1.67 1.62 2jtqA9 ARG 52 HD2 0.01 0.00 0.02 -0.04 3.22 3.20 2jtqA9 ARG 52 HD3 0.01 0.08 -0.01 -0.04 3.22 3.26 2jtqA9 GLN 53 H 0.01 -0.03 -0.07 -0.55 8.47 7.83 2jtqA9 GLN 53 HA -0.01 0.19 0.38 -0.75 4.36 4.17 2jtqA9 GLN 53 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.20 2jtqA9 GLN 53 HB3 -0.01 -0.07 0.00 -0.04 2.02 1.89 2jtqA9 GLN 53 HG2 -0.03 0.07 -0.06 -0.04 2.40 2.34 2jtqA9 GLN 53 HG3 -0.02 0.06 0.08 -0.04 2.39 2.47 2jtqA9 GLN 53 HE21 -0.04 0.51 0.18 -0.04 6.97 7.58 2jtqA9 GLN 53 HE22 -0.02 -0.06 0.11 -0.04 7.69 7.68 2jtqA9 SER 54 H 0.01 -0.06 -0.36 -0.55 8.46 7.51 2jtqA9 SER 54 HA -0.02 0.10 0.40 -0.75 4.49 4.22 2jtqA9 SER 54 HB2 0.03 0.18 -0.20 -0.04 3.95 3.92 2jtqA9 SER 54 HB3 0.02 -0.08 -0.33 -0.04 3.93 3.50 2jtqA9 GLY 55 H 0.01 0.34 -0.31 -0.55 8.43 7.92 2jtqA9 GLY 55 HA2 -0.00 0.05 0.49 -0.51 4.01 4.04 2jtqA9 GLY 55 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 2jtqA9 GLN 56 H -0.01 0.48 -0.06 -0.55 8.47 8.35 2jtqA9 GLN 56 HA -0.01 0.07 0.42 -0.75 4.36 4.08 2jtqA9 GLN 56 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 2jtqA9 GLN 56 HB3 -0.01 0.04 0.15 -0.04 2.02 2.16 2jtqA9 GLN 56 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 2jtqA9 GLN 56 HG3 -0.01 0.00 -0.11 -0.04 2.39 2.22 2jtqA9 GLN 56 HE21 -0.01 -0.10 0.16 -0.04 6.97 6.98 2jtqA9 GLN 56 HE22 -0.01 0.05 0.03 -0.04 7.69 7.72 2jtqA9 ALA 57 H -0.02 0.49 -0.18 -0.55 8.40 8.13 2jtqA9 ALA 57 HA -0.04 0.01 0.38 -0.75 4.34 3.94 2jtqA9 ALA 57 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2jtqA9 LYS 58 H -0.03 0.56 -0.22 -0.55 8.42 8.17 2jtqA9 LYS 58 HA -0.04 0.04 0.34 -0.75 4.32 3.90 2jtqA9 LYS 58 HB2 -0.03 -0.05 0.05 -0.04 1.87 1.79 2jtqA9 LYS 58 HB3 -0.02 0.15 0.17 -0.04 1.79 2.04 2jtqA9 LYS 58 HG2 -0.02 0.02 -0.28 -0.04 1.46 1.14 2jtqA9 LYS 58 HG3 -0.03 0.00 -0.10 -0.04 1.46 1.29 2jtqA9 LYS 58 HD2 -0.04 -0.10 -0.08 -0.04 1.69 1.42 2jtqA9 LYS 58 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2jtqA9 LYS 58 HE2 -0.03 0.07 -0.08 -0.04 2.99 2.90 2jtqA9 LYS 58 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2jtqA9 GLU 59 H -0.02 0.33 -0.27 -0.55 8.60 8.10 2jtqA9 GLU 59 HA -0.01 0.07 0.38 -0.75 4.29 3.98 2jtqA9 GLU 59 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 2jtqA9 GLU 59 HB3 -0.00 -0.01 0.06 -0.04 1.99 1.99 2jtqA9 GLU 59 HG2 -0.01 0.12 0.07 -0.04 2.34 2.48 2jtqA9 GLU 59 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2jtqA9 ILE 60 H -0.02 0.48 -0.06 -0.55 8.25 8.11 2jtqA9 ILE 60 HA -0.01 0.02 0.45 -0.75 4.18 3.89 2jtqA9 ILE 60 HB -0.03 0.05 0.20 -0.04 1.89 2.07 2jtqA9 ILE 60 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 2jtqA9 ILE 60 HG13 -0.01 0.05 0.05 -0.04 1.21 1.25 2jtqA9 ILE 60 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.77 2jtqA9 ILE 60 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 2jtqA9 LEU 61 H -0.04 0.65 -0.13 -0.55 8.37 8.31 2jtqA9 LEU 61 HA -0.04 0.05 0.41 -0.75 4.35 4.01 2jtqA9 LEU 61 HB2 -0.07 0.09 0.10 -0.04 1.64 1.72 2jtqA9 LEU 61 HB3 -0.16 -0.02 0.04 -0.04 1.64 1.46 2jtqA9 LEU 61 HG -0.12 0.06 0.00 -0.04 1.64 1.55 2jtqA9 LEU 61 HD13 -0.23 -0.01 -0.10 -0.04 0.93 0.55 2jtqA9 LEU 61 HD23 -0.27 -0.01 -0.11 -0.04 0.89 0.46 2jtqA9 SER 62 H 0.01 0.42 -0.23 -0.55 8.46 8.11 2jtqA9 SER 62 HA 0.06 0.19 0.59 -0.75 4.49 4.57 2jtqA9 SER 62 HB2 0.01 0.05 0.20 -0.04 3.95 4.16 2jtqA9 SER 62 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 2jtqA9 GLU 63 H 0.02 0.56 -0.07 -0.55 8.60 8.56 2jtqA9 GLU 63 HA 0.02 0.03 0.49 -0.75 4.29 4.08 2jtqA9 GLU 63 HB2 0.01 0.11 0.21 -0.04 2.09 2.39 2jtqA9 GLU 63 HB3 0.01 -0.06 0.07 -0.04 1.99 1.98 2jtqA9 GLU 63 HG2 0.01 0.09 0.07 -0.04 2.34 2.47 2jtqA9 GLU 63 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 2jtqA9 MET 64 H 0.05 0.42 -0.15 -0.55 8.47 8.25 2jtqA9 MET 64 HA 0.07 0.01 0.53 -0.75 4.52 4.38 2jtqA9 MET 64 HB2 0.15 0.06 0.17 -0.04 2.15 2.48 2jtqA9 MET 64 HB3 0.23 -0.03 0.13 -0.04 2.03 2.31 2jtqA9 MET 64 HG2 0.03 0.08 0.05 -0.04 2.63 2.75 2jtqA9 MET 64 HG3 0.01 -0.07 0.01 -0.04 2.56 2.47 2jtqA9 MET 64 HE3 0.08 -0.01 0.11 -0.04 2.10 2.25 2jtqA9 GLY 65 H 0.08 0.31 -0.76 -0.55 8.43 7.51 2jtqA9 GLY 65 HA2 0.04 0.07 0.26 -0.51 4.01 3.87 2jtqA9 GLY 65 HA3 0.01 -0.00 0.39 -0.51 4.01 3.91 2jtqA9 TYR 66 H 0.27 0.46 -0.02 -0.55 8.29 8.45 2jtqA9 TYR 66 HA 0.02 0.06 0.79 -0.75 4.56 4.67 2jtqA9 TYR 66 HB2 0.00 0.03 0.05 -0.04 3.06 3.11 2jtqA9 TYR 66 HB3 0.02 -0.06 0.03 -0.04 2.98 2.93 2jtqA9 TYR 66 HD2 0.02 0.04 -0.07 -0.04 7.15 7.09 2jtqA9 TYR 66 HE2 0.02 0.06 -0.13 -0.04 6.85 6.75 2jtqA9 THR 67 H 0.03 0.49 0.21 -0.55 8.28 8.46 2jtqA9 THR 67 HA 0.05 0.12 0.46 -0.75 4.39 4.28 2jtqA9 THR 67 HB 0.06 -0.04 0.09 -0.04 4.32 4.39 2jtqA9 THR 67 HG23 -0.00 0.05 -0.03 -0.04 1.22 1.19 2jtqA9 HIS 68 H 0.18 0.21 -0.07 -0.55 8.41 8.18 2jtqA9 HIS 68 HA 0.01 0.17 0.73 -0.75 4.63 4.79 2jtqA9 HIS 68 HB2 0.01 -0.10 -0.25 -0.04 3.26 2.89 2jtqA9 HIS 68 HB3 0.02 0.07 -0.45 -0.04 3.20 2.79 2jtqA9 HIS 68 HD2 -0.00 0.07 -0.05 -0.04 6.97 6.94 2jtqA9 HIS 68 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.65 2jtqA9 VAL 69 H 0.06 0.16 -0.20 -0.55 8.24 7.70 2jtqA9 VAL 69 HA -0.00 0.11 0.50 -0.75 4.13 3.99 2jtqA9 VAL 69 HB -0.00 0.00 -0.03 -0.04 2.12 2.05 2jtqA9 VAL 69 HG13 -0.04 0.00 -0.07 -0.04 0.97 0.82 2jtqA9 VAL 69 HG23 0.07 0.01 -0.15 -0.04 0.95 0.83 2jtqA9 GLU 70 H -0.09 0.58 0.18 -0.55 8.60 8.71 2jtqA9 GLU 70 HA -0.10 0.08 0.68 -0.75 4.29 4.20 2jtqA9 GLU 70 HB2 -0.14 0.15 -0.23 -0.04 2.09 1.83 2jtqA9 GLU 70 HB3 -0.19 -0.05 -0.04 -0.04 1.99 1.67 2jtqA9 GLU 70 HG2 -0.15 0.01 -0.23 -0.04 2.34 1.94 2jtqA9 GLU 70 HG3 -0.10 -0.02 0.06 -0.04 2.34 2.23 2jtqA9 ASN 71 H -0.07 0.19 0.12 -0.55 8.53 8.22 2jtqA9 ASN 71 HA -0.05 0.09 0.82 -0.75 4.76 4.87 2jtqA9 ASN 71 HB2 -0.03 0.05 0.12 -0.04 2.88 2.97 2jtqA9 ASN 71 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 2jtqA9 ASN 71 HD21 -0.01 0.26 -0.32 -0.04 7.03 6.92 2jtqA9 ASN 71 HD22 0.01 -0.12 -0.33 -0.04 7.74 7.25 2jtqA9 ALA 72 H -0.02 0.63 0.34 -0.55 8.40 8.80 2jtqA9 ALA 72 HA -0.05 0.20 0.71 -0.75 4.34 4.45 2jtqA9 ALA 72 HB3 -0.14 0.01 -0.05 -0.04 1.41 1.18 2jtqA9 GLY 73 H 0.03 0.06 -0.13 -0.55 8.43 7.85 2jtqA9 GLY 73 HA2 0.05 0.01 0.29 -0.51 4.01 3.86 2jtqA9 GLY 73 HA3 0.06 0.13 0.51 -0.51 4.01 4.20 2jtqA9 GLY 74 H 0.09 0.35 0.23 -0.55 8.43 8.55 2jtqA9 GLY 74 HA2 0.25 -0.01 0.60 -0.51 4.01 4.34 2jtqA9 GLY 74 HA3 0.12 -0.09 -0.04 -0.51 4.01 3.50 2jtqA9 LEU 75 H 0.21 0.54 0.41 -0.55 8.37 8.99 2jtqA9 LEU 75 HA 0.04 0.06 0.29 -0.75 4.35 3.99 2jtqA9 LEU 75 HB2 0.11 -0.07 0.18 -0.04 1.64 1.82 2jtqA9 LEU 75 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 2jtqA9 LEU 75 HG 0.38 -0.03 0.03 -0.04 1.64 1.98 2jtqA9 LEU 75 HD13 0.18 -0.00 -0.14 -0.04 0.93 0.93 2jtqA9 LEU 75 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 2jtqA9 LYS 76 H 0.06 0.24 -0.25 -0.55 8.42 7.91 2jtqA9 LYS 76 HA 0.02 0.10 0.47 -0.75 4.32 4.17 2jtqA9 LYS 76 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 2jtqA9 LYS 76 HB3 0.04 -0.05 0.08 -0.04 1.79 1.82 2jtqA9 LYS 76 HG2 0.03 0.06 -0.24 -0.04 1.46 1.27 2jtqA9 LYS 76 HG3 0.03 -0.04 -0.00 -0.04 1.46 1.41 2jtqA9 LYS 76 HD2 0.05 -0.05 0.03 -0.04 1.69 1.68 2jtqA9 LYS 76 HD3 0.05 -0.03 -0.08 -0.04 1.68 1.58 2jtqA9 LYS 76 HE2 0.04 -0.13 -0.04 -0.04 2.99 2.82 2jtqA9 LYS 76 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 2jtqA9 ASP 77 H 0.04 0.34 -0.13 -0.55 8.40 8.11 2jtqA9 ASP 77 HA 0.02 0.18 0.77 -0.75 4.63 4.84 2jtqA9 ASP 77 HB2 0.03 -0.03 -0.11 -0.04 2.71 2.56 2jtqA9 ASP 77 HB3 0.04 -0.06 0.06 -0.04 2.70 2.70 2jtqA9 ILE 78 H 0.03 0.11 0.07 -0.55 8.25 7.91 2jtqA9 ILE 78 HA 0.04 0.04 0.54 -0.75 4.18 4.05 2jtqA9 ILE 78 HB -0.03 -0.02 0.01 -0.04 1.89 1.81 2jtqA9 ILE 78 HG12 0.16 0.10 0.01 -0.04 1.49 1.71 2jtqA9 ILE 78 HG13 0.09 0.01 -0.04 -0.04 1.21 1.22 2jtqA9 ILE 78 HG23 -0.13 -0.00 -0.11 -0.04 0.93 0.64 2jtqA9 ILE 78 HD13 0.03 -0.04 -0.27 -0.04 0.88 0.56 2jtqA9 ALA 79 H -0.00 0.12 0.15 -0.55 8.40 8.12 2jtqA9 ALA 79 HA -0.04 0.23 0.74 -0.75 4.34 4.52 2jtqA9 ALA 79 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2jtqA9 MET 80 H -0.11 0.03 -0.16 -0.55 8.47 7.68 2jtqA9 MET 80 HA -0.14 0.14 0.64 -0.75 4.52 4.40 2jtqA9 MET 80 HB2 -0.39 -0.07 -0.04 -0.04 2.15 1.60 2jtqA9 MET 80 HB3 -0.43 0.10 0.03 -0.04 2.03 1.69 2jtqA9 MET 80 HG2 -0.14 -0.12 0.02 -0.04 2.63 2.35 2jtqA9 MET 80 HG3 -0.92 0.00 -0.01 -0.04 2.56 1.58 2jtqA9 MET 80 HE3 -0.43 0.01 -0.00 -0.04 2.10 1.64 2jtqA9 PRO 81 HA -0.10 0.04 0.44 -0.51 4.44 4.31 2jtqA9 PRO 81 HB2 -0.13 -0.05 0.12 -0.04 2.28 2.18 2jtqA9 PRO 81 HB3 -0.09 0.07 0.11 -0.04 2.02 2.06 2jtqA9 PRO 81 HG2 -0.10 0.04 0.10 -0.04 2.03 2.02 2jtqA9 PRO 81 HG3 -0.08 0.06 0.10 -0.04 2.03 2.07 2jtqA9 PRO 81 HD2 -0.20 0.08 0.21 -0.04 3.68 3.72 2jtqA9 PRO 81 HD3 -0.12 0.16 0.22 -0.04 3.65 3.88 2jtqA9 LYS 82 H -0.11 0.10 0.22 -0.55 8.42 8.08 2jtqA9 LYS 82 HA -0.17 0.17 0.83 -0.75 4.32 4.40 2jtqA9 LYS 82 HB2 -0.10 -0.04 -0.01 -0.04 1.87 1.67 2jtqA9 LYS 82 HB3 -0.13 0.01 0.03 -0.04 1.79 1.66 2jtqA9 LYS 82 HG2 -0.09 0.06 0.03 -0.04 1.46 1.42 2jtqA9 LYS 82 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.31 2jtqA9 LYS 82 HD2 -0.08 -0.09 -0.12 -0.04 1.69 1.36 2jtqA9 LYS 82 HD3 -0.13 0.02 -0.22 -0.04 1.68 1.30 2jtqA9 LYS 82 HE2 -0.08 -0.18 -0.06 -0.04 2.99 2.63 2jtqA9 LYS 82 HE3 -0.07 0.15 -0.07 -0.04 2.99 2.95 2jtqA9 VAL 83 H -0.31 0.65 0.35 -0.55 8.24 8.38 2jtqA9 VAL 83 HA -0.20 0.11 0.59 -0.75 4.13 3.88 2jtqA9 VAL 83 HB -0.80 0.00 -0.06 -0.04 2.12 1.22 2jtqA9 VAL 83 HG13 -0.19 0.01 -0.06 -0.04 0.97 0.68 2jtqA9 VAL 83 HG23 -0.13 -0.01 -0.19 -0.04 0.95 0.58 2jtqA9 LYS 84 H -0.17 0.26 0.14 -0.55 8.42 8.10 2jtqA9 LYS 84 HA -0.15 0.19 0.81 -0.75 4.32 4.42 2jtqA9 LYS 84 HB2 -0.08 -0.03 -0.00 -0.04 1.87 1.72 2jtqA9 LYS 84 HB3 -0.06 0.08 0.08 -0.04 1.79 1.85 2jtqA9 LYS 84 HG2 -0.09 0.06 0.04 -0.04 1.46 1.43 2jtqA9 LYS 84 HG3 -0.12 -0.11 -0.43 -0.04 1.46 0.76 2jtqA9 LYS 84 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.61 2jtqA9 LYS 84 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.52 2jtqA9 LYS 84 HE2 -0.06 -0.01 -0.09 -0.04 2.99 2.79 2jtqA9 LYS 84 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.86 2jtqA9 GLY 85 H -0.04 0.59 0.04 -0.55 8.43 8.47 2jtqA9 GLY 85 HA2 -0.00 0.18 0.19 -0.51 4.01 3.86 2jtqA9 GLY 85 HA3 -0.02 0.03 0.34 -0.51 4.01 3.86