============================================================================= 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 -3.239 -5.695 -2.790 -99.200 -91.000 TRP 4 1.040 3.192 -10.528 -0.499 -99.200 -91.000 TRP6 4 1.020 5.354 -11.569 -0.546 -99.200 -91.000 TYR 13 0.840 -4.162 -19.815 -4.304 -99.200 -91.000 HIS 17 0.900 -2.767 -20.538 -0.916 -99.200 -91.000 TYR 47 0.840 3.694 -16.274 -4.457 -99.200 -91.000 TYR 66 0.840 -0.038 -1.980 -12.377 -99.200 -91.000 HIS 68 0.900 6.888 1.074 -4.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtqA12 ALA 1 HA -0.07 -0.05 0.17 -0.75 4.34 3.64 2jtqA12 ALA 1 HB3 -0.06 -0.00 0.10 -0.04 1.41 1.40 2jtqA12 GLU 2 H -0.19 0.31 0.15 -0.55 8.60 8.32 2jtqA12 GLU 2 HA -0.04 0.11 0.59 -0.75 4.29 4.20 2jtqA12 GLU 2 HB2 0.02 0.08 -0.09 -0.04 2.09 2.05 2jtqA12 GLU 2 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.92 2jtqA12 GLU 2 HG2 0.07 -0.04 -0.14 -0.04 2.34 2.18 2jtqA12 GLU 2 HG3 -0.10 0.12 0.15 -0.04 2.34 2.46 2jtqA12 HIS 3 H 0.02 0.73 0.29 -0.55 8.41 8.90 2jtqA12 HIS 3 HA 0.23 0.14 0.51 -0.75 4.63 4.76 2jtqA12 HIS 3 HB2 0.06 -0.04 -0.12 -0.04 3.26 3.12 2jtqA12 HIS 3 HB3 0.12 -0.04 -0.02 -0.04 3.20 3.21 2jtqA12 HIS 3 HD2 0.06 -0.04 -0.25 -0.04 6.97 6.70 2jtqA12 HIS 3 HE1 0.06 -0.02 0.02 -0.04 7.75 7.76 2jtqA12 TRP 4 H 0.48 0.27 0.10 -0.55 7.97 8.27 2jtqA12 TRP 4 HA 0.17 0.21 0.88 -0.75 4.62 5.12 2jtqA12 TRP 4 HB2 0.17 0.02 0.04 -0.04 3.23 3.41 2jtqA12 TRP 4 HB3 0.26 -0.08 -0.10 -0.04 3.23 3.27 2jtqA12 TRP 4 HD1 0.08 -0.03 -0.34 -0.04 7.22 6.88 2jtqA12 TRP 4 HE1 0.02 0.04 -0.13 -0.04 10.20 10.09 2jtqA12 TRP 4 HE3 -0.11 -0.10 -0.18 -0.04 7.59 7.16 2jtqA12 TRP 4 HZ2 -0.01 0.04 -0.06 -0.04 7.44 7.37 2jtqA12 TRP 4 HZ3 -0.16 -0.05 -0.10 -0.04 7.13 6.78 2jtqA12 TRP 4 HH2 -0.04 0.08 -0.05 -0.04 7.19 7.14 2jtqA12 ILE 5 H 0.18 0.74 0.19 -0.55 8.25 8.82 2jtqA12 ILE 5 HA 0.07 0.26 0.95 -0.75 4.18 4.70 2jtqA12 ILE 5 HB -0.02 -0.03 0.15 -0.04 1.89 1.96 2jtqA12 ILE 5 HG12 0.05 0.06 -0.20 -0.04 1.49 1.36 2jtqA12 ILE 5 HG13 -0.03 0.01 -0.12 -0.04 1.21 1.03 2jtqA12 ILE 5 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2jtqA12 ILE 5 HD13 0.01 0.02 -0.25 -0.04 0.88 0.62 2jtqA12 ASP 6 H -0.06 0.86 0.31 -0.55 8.40 8.96 2jtqA12 ASP 6 HA -0.96 0.09 0.76 -0.75 4.63 3.77 2jtqA12 ASP 6 HB2 -0.28 0.01 0.03 -0.04 2.71 2.43 2jtqA12 ASP 6 HB3 -0.16 0.05 0.22 -0.04 2.70 2.77 2jtqA12 VAL 7 H -0.23 0.60 0.34 -0.55 8.24 8.40 2jtqA12 VAL 7 HA -0.11 0.43 0.60 -0.75 4.13 4.30 2jtqA12 VAL 7 HB -0.07 -0.09 0.15 -0.04 2.12 2.07 2jtqA12 VAL 7 HG13 -0.08 0.06 0.01 -0.04 0.97 0.92 2jtqA12 VAL 7 HG23 -0.06 0.01 -0.26 -0.04 0.95 0.60 2jtqA12 ARG 8 H -0.17 0.06 -0.47 -0.55 8.46 7.33 2jtqA12 ARG 8 HA -0.04 -0.03 0.50 -0.75 4.34 4.01 2jtqA12 ARG 8 HB2 -0.08 -0.13 0.19 -0.04 1.90 1.83 2jtqA12 ARG 8 HB3 -0.05 0.16 -0.08 -0.04 1.80 1.78 2jtqA12 ARG 8 HG2 0.01 0.14 0.08 -0.04 1.67 1.86 2jtqA12 ARG 8 HG3 0.01 -0.14 0.18 -0.04 1.67 1.68 2jtqA12 ARG 8 HD2 0.06 0.06 -0.00 -0.04 3.22 3.30 2jtqA12 ARG 8 HD3 0.06 -0.17 -0.06 -0.04 3.22 3.01 2jtqA12 VAL 9 H -0.01 0.04 0.19 -0.55 8.24 7.91 2jtqA12 VAL 9 HA -0.03 0.17 0.57 -0.75 4.13 4.08 2jtqA12 VAL 9 HB -0.00 0.04 0.13 -0.04 2.12 2.24 2jtqA12 VAL 9 HG13 -0.01 0.02 0.11 -0.04 0.97 1.05 2jtqA12 VAL 9 HG23 0.01 -0.04 0.08 -0.04 0.95 0.96 2jtqA12 PRO 10 HA -0.02 0.12 0.19 -0.51 4.44 4.22 2jtqA12 PRO 10 HB2 -0.02 0.09 0.01 -0.04 2.28 2.32 2jtqA12 PRO 10 HB3 -0.08 0.09 0.06 -0.04 2.02 2.04 2jtqA12 PRO 10 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 2jtqA12 PRO 10 HG3 -0.03 0.10 0.07 -0.04 2.03 2.13 2jtqA12 PRO 10 HD2 -0.02 0.07 0.23 -0.04 3.68 3.93 2jtqA12 PRO 10 HD3 -0.04 0.18 0.24 -0.04 3.65 3.99 2jtqA12 GLU 11 H 0.02 0.10 -0.22 -0.55 8.60 7.95 2jtqA12 GLU 11 HA 0.05 0.15 0.45 -0.75 4.29 4.19 2jtqA12 GLU 11 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 2jtqA12 GLU 11 HB3 0.02 -0.06 0.02 -0.04 1.99 1.94 2jtqA12 GLU 11 HG2 0.03 0.01 -0.15 -0.04 2.34 2.19 2jtqA12 GLU 11 HG3 0.03 0.05 0.04 -0.04 2.34 2.41 2jtqA12 GLN 12 H 0.05 0.18 -0.26 -0.55 8.47 7.90 2jtqA12 GLN 12 HA 0.06 0.13 0.38 -0.75 4.36 4.17 2jtqA12 GLN 12 HB2 0.06 0.05 0.09 -0.04 2.15 2.31 2jtqA12 GLN 12 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 2jtqA12 GLN 12 HG2 0.04 0.08 -0.02 -0.04 2.40 2.45 2jtqA12 GLN 12 HG3 0.03 -0.06 -0.01 -0.04 2.39 2.31 2jtqA12 GLN 12 HE21 0.02 0.02 0.03 -0.04 6.97 7.00 2jtqA12 GLN 12 HE22 0.02 -0.01 0.05 -0.04 7.69 7.71 2jtqA12 TYR 13 H 0.17 0.16 -0.25 -0.55 8.29 7.82 2jtqA12 TYR 13 HA 0.09 0.16 0.39 -0.75 4.56 4.45 2jtqA12 TYR 13 HB2 -0.05 -0.06 0.03 -0.04 3.06 2.94 2jtqA12 TYR 13 HB3 -0.04 0.19 0.07 -0.04 2.98 3.15 2jtqA12 TYR 13 HD2 -0.09 -0.01 -0.12 -0.04 7.15 6.88 2jtqA12 TYR 13 HE2 -0.25 0.03 -0.17 -0.04 6.85 6.41 2jtqA12 GLN 14 H 0.15 0.26 -0.46 -0.55 8.47 7.88 2jtqA12 GLN 14 HA 0.02 0.08 0.25 -0.75 4.36 3.96 2jtqA12 GLN 14 HB2 0.07 0.17 0.08 -0.04 2.15 2.42 2jtqA12 GLN 14 HB3 0.05 -0.02 0.09 -0.04 2.02 2.10 2jtqA12 GLN 14 HG2 0.11 -0.00 -0.02 -0.04 2.40 2.44 2jtqA12 GLN 14 HG3 0.20 0.01 -0.01 -0.04 2.39 2.55 2jtqA12 GLN 14 HE21 0.08 0.39 -0.14 -0.04 6.97 7.27 2jtqA12 GLN 14 HE22 0.04 -0.09 -0.11 -0.04 7.69 7.49 2jtqA12 GLN 15 H 0.06 0.33 -0.75 -0.55 8.47 7.56 2jtqA12 GLN 15 HA 0.01 0.07 0.89 -0.75 4.36 4.56 2jtqA12 GLN 15 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 2jtqA12 GLN 15 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 2jtqA12 GLN 15 HG2 0.04 0.09 0.06 -0.04 2.40 2.55 2jtqA12 GLN 15 HG3 0.03 -0.08 -0.01 -0.04 2.39 2.29 2jtqA12 GLN 15 HE21 0.04 0.45 -0.01 -0.04 6.97 7.40 2jtqA12 GLN 15 HE22 0.03 -0.03 -0.10 -0.04 7.69 7.55 2jtqA12 GLU 16 H 0.05 0.52 0.18 -0.55 8.60 8.80 2jtqA12 GLU 16 HA -0.09 0.23 0.76 -0.75 4.29 4.43 2jtqA12 GLU 16 HB2 -0.01 0.06 -0.11 -0.04 2.09 1.98 2jtqA12 GLU 16 HB3 0.03 -0.11 -0.01 -0.04 1.99 1.86 2jtqA12 GLU 16 HG2 -0.00 -0.07 -0.18 -0.04 2.34 2.05 2jtqA12 GLU 16 HG3 -0.07 0.09 0.07 -0.04 2.34 2.39 2jtqA12 HIS 17 H -0.25 0.68 0.35 -0.55 8.41 8.65 2jtqA12 HIS 17 HA 0.17 -0.04 0.44 -0.75 4.63 4.45 2jtqA12 HIS 17 HB2 0.23 -0.04 0.04 -0.04 3.26 3.45 2jtqA12 HIS 17 HB3 -0.03 0.05 0.02 -0.04 3.20 3.20 2jtqA12 HIS 17 HD2 0.00 0.20 -0.24 -0.04 6.97 6.89 2jtqA12 HIS 17 HE1 -0.42 0.01 -0.20 -0.04 7.75 7.09 2jtqA12 VAL 18 H 0.29 0.05 0.07 -0.55 8.24 8.10 2jtqA12 VAL 18 HA -0.18 0.22 0.61 -0.75 4.13 4.02 2jtqA12 VAL 18 HB -0.14 -0.08 0.00 -0.04 2.12 1.86 2jtqA12 VAL 18 HG13 -0.77 0.09 -0.13 -0.04 0.97 0.12 2jtqA12 VAL 18 HG23 -0.61 -0.02 -0.05 -0.04 0.95 0.23 2jtqA12 GLN 19 H -0.18 0.68 0.16 -0.55 8.47 8.59 2jtqA12 GLN 19 HA -0.04 -0.01 0.24 -0.75 4.36 3.81 2jtqA12 GLN 19 HB2 -0.12 0.01 -0.36 -0.04 2.15 1.63 2jtqA12 GLN 19 HB3 -0.12 0.01 -0.08 -0.04 2.02 1.79 2jtqA12 GLN 19 HG2 -0.04 0.02 -0.17 -0.04 2.40 2.16 2jtqA12 GLN 19 HG3 -0.05 -0.02 -0.08 -0.04 2.39 2.20 2jtqA12 GLN 19 HE21 -0.09 0.41 0.05 -0.04 6.97 7.30 2jtqA12 GLN 19 HE22 -0.07 -0.06 0.05 -0.04 7.69 7.57 2jtqA12 GLY 20 H 0.10 0.13 0.15 -0.55 8.43 8.27 2jtqA12 GLY 20 HA2 0.09 0.01 0.32 -0.51 4.01 3.92 2jtqA12 GLY 20 HA3 0.04 0.10 0.47 -0.51 4.01 4.10 2jtqA12 ALA 21 H 0.18 0.33 -0.31 -0.55 8.40 8.06 2jtqA12 ALA 21 HA 0.30 0.10 0.60 -0.75 4.34 4.59 2jtqA12 ALA 21 HB3 0.41 -0.03 -0.05 -0.04 1.41 1.70 2jtqA12 ILE 22 H 0.19 0.61 0.38 -0.55 8.25 8.87 2jtqA12 ILE 22 HA -0.03 0.15 0.79 -0.75 4.18 4.35 2jtqA12 ILE 22 HB -0.05 -0.08 -0.14 -0.04 1.89 1.58 2jtqA12 ILE 22 HG12 0.06 0.09 -0.13 -0.04 1.49 1.47 2jtqA12 ILE 22 HG13 0.07 0.05 0.04 -0.04 1.21 1.33 2jtqA12 ILE 22 HG23 -0.07 0.02 -0.01 -0.04 0.93 0.83 2jtqA12 ILE 22 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 2jtqA12 ASN 23 H -0.48 0.25 0.11 -0.55 8.53 7.86 2jtqA12 ASN 23 HA -0.26 0.21 1.00 -0.75 4.76 4.96 2jtqA12 ASN 23 HB2 -0.80 -0.05 0.04 -0.04 2.88 2.03 2jtqA12 ASN 23 HB3 -1.11 0.01 0.09 -0.04 2.79 1.74 2jtqA12 ASN 23 HD21 -0.10 -0.15 -0.12 -0.04 7.03 6.62 2jtqA12 ASN 23 HD22 -0.11 0.38 -0.40 -0.04 7.74 7.58 2jtqA12 ILE 24 H -0.17 0.62 0.07 -0.55 8.25 8.22 2jtqA12 ILE 24 HA -0.13 0.14 0.46 -0.75 4.18 3.89 2jtqA12 ILE 24 HB -0.10 -0.05 -0.07 -0.04 1.89 1.63 2jtqA12 ILE 24 HG12 -0.11 0.13 -0.15 -0.04 1.49 1.32 2jtqA12 ILE 24 HG13 -0.11 -0.09 -0.61 -0.04 1.21 0.36 2jtqA12 ILE 24 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 2jtqA12 ILE 24 HD13 -0.08 0.00 -0.19 -0.04 0.88 0.57 2jtqA12 PRO 25 HA -0.08 0.33 0.38 -0.51 4.44 4.56 2jtqA12 PRO 25 HB2 -0.05 -0.05 0.04 -0.04 2.28 2.18 2jtqA12 PRO 25 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 2jtqA12 PRO 25 HG2 -0.05 -0.08 0.09 -0.04 2.03 1.95 2jtqA12 PRO 25 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 2jtqA12 PRO 25 HD2 -0.08 0.11 0.18 -0.04 3.68 3.84 2jtqA12 PRO 25 HD3 -0.10 0.17 0.07 -0.04 3.65 3.75 2jtqA12 LEU 26 H -0.06 0.51 0.25 -0.55 8.37 8.52 2jtqA12 LEU 26 HA -0.06 0.07 0.25 -0.75 4.35 3.85 2jtqA12 LEU 26 HB2 -0.05 0.09 0.20 -0.04 1.64 1.84 2jtqA12 LEU 26 HB3 -0.04 -0.04 0.15 -0.04 1.64 1.66 2jtqA12 LEU 26 HG -0.04 0.04 -0.15 -0.04 1.64 1.45 2jtqA12 LEU 26 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 2jtqA12 LEU 26 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2jtqA12 LYS 27 H -0.04 0.07 -0.22 -0.55 8.42 7.68 2jtqA12 LYS 27 HA -0.03 0.10 0.39 -0.75 4.32 4.02 2jtqA12 LYS 27 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.87 2jtqA12 LYS 27 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 2jtqA12 LYS 27 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 2jtqA12 LYS 27 HG3 -0.02 0.04 -0.18 -0.04 1.46 1.26 2jtqA12 LYS 27 HD2 -0.02 0.02 0.08 -0.04 1.69 1.73 2jtqA12 LYS 27 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2jtqA12 LYS 27 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2jtqA12 LYS 27 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2jtqA12 GLU 28 H -0.05 0.37 -0.20 -0.55 8.60 8.18 2jtqA12 GLU 28 HA -0.04 0.13 0.63 -0.75 4.29 4.25 2jtqA12 GLU 28 HB2 -0.05 0.04 0.11 -0.04 2.09 2.15 2jtqA12 GLU 28 HB3 -0.05 -0.01 -0.04 -0.04 1.99 1.85 2jtqA12 GLU 28 HG2 -0.03 -0.00 0.06 -0.04 2.34 2.32 2jtqA12 GLU 28 HG3 -0.03 -0.01 -0.02 -0.04 2.34 2.23 2jtqA12 VAL 29 H -0.06 0.40 -0.25 -0.55 8.24 7.78 2jtqA12 VAL 29 HA -0.08 -0.02 0.26 -0.75 4.13 3.54 2jtqA12 VAL 29 HB -0.08 0.13 0.08 -0.04 2.12 2.21 2jtqA12 VAL 29 HG13 -0.11 0.00 -0.13 -0.04 0.97 0.69 2jtqA12 VAL 29 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.58 2jtqA12 LYS 30 H -0.06 0.39 -0.35 -0.55 8.42 7.84 2jtqA12 LYS 30 HA -0.07 0.06 0.18 -0.75 4.32 3.74 2jtqA12 LYS 30 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 2jtqA12 LYS 30 HB3 -0.03 0.07 0.01 -0.04 1.79 1.80 2jtqA12 LYS 30 HG2 -0.02 0.04 0.12 -0.04 1.46 1.55 2jtqA12 LYS 30 HG3 -0.04 -0.01 -0.00 -0.04 1.46 1.37 2jtqA12 LYS 30 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 2jtqA12 LYS 30 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 2jtqA12 LYS 30 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 2jtqA12 LYS 30 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2jtqA12 GLU 31 H -0.04 0.30 -0.68 -0.55 8.60 7.64 2jtqA12 GLU 31 HA -0.00 0.18 0.76 -0.75 4.29 4.47 2jtqA12 GLU 31 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.05 2jtqA12 GLU 31 HB3 -0.02 0.00 0.13 -0.04 1.99 2.06 2jtqA12 GLU 31 HG2 -0.01 -0.03 -0.17 -0.04 2.34 2.09 2jtqA12 GLU 31 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 2jtqA12 ARG 32 H -0.04 0.68 0.21 -0.55 8.46 8.76 2jtqA12 ARG 32 HA -0.02 0.03 0.23 -0.75 4.34 3.82 2jtqA12 ARG 32 HB2 -0.04 0.01 0.07 -0.04 1.90 1.91 2jtqA12 ARG 32 HB3 -0.05 -0.01 -0.10 -0.04 1.80 1.59 2jtqA12 ARG 32 HG2 -0.05 -0.01 -0.04 -0.04 1.67 1.53 2jtqA12 ARG 32 HG3 -0.03 -0.00 0.04 -0.04 1.67 1.64 2jtqA12 ARG 32 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.04 2jtqA12 ARG 32 HD3 -0.05 0.03 -0.03 -0.04 3.22 3.13 2jtqA12 ILE 33 H -0.06 0.55 -0.16 -0.55 8.25 8.03 2jtqA12 ILE 33 HA -0.05 -0.01 0.42 -0.75 4.18 3.79 2jtqA12 ILE 33 HB -0.14 -0.04 0.06 -0.04 1.89 1.73 2jtqA12 ILE 33 HG12 -0.34 0.01 -0.08 -0.04 1.49 1.03 2jtqA12 ILE 33 HG13 -0.03 0.08 -0.06 -0.04 1.21 1.16 2jtqA12 ILE 33 HG23 -0.23 0.02 -0.16 -0.04 0.93 0.51 2jtqA12 ILE 33 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 2jtqA12 ALA 34 H 0.02 0.38 -0.35 -0.55 8.40 7.90 2jtqA12 ALA 34 HA 0.15 0.12 0.17 -0.75 4.34 4.03 2jtqA12 ALA 34 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2jtqA12 THR 35 H 0.01 0.17 -0.31 -0.55 8.28 7.60 2jtqA12 THR 35 HA 0.01 0.09 0.54 -0.75 4.39 4.27 2jtqA12 THR 35 HB -0.01 -0.01 -0.03 -0.04 4.32 4.23 2jtqA12 THR 35 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 2jtqA12 ALA 36 H -0.01 0.44 -0.12 -0.55 8.40 8.16 2jtqA12 ALA 36 HA -0.04 0.03 0.38 -0.75 4.34 3.95 2jtqA12 ALA 36 HB3 -0.09 -0.03 0.01 -0.04 1.41 1.26 2jtqA12 VAL 37 H 0.03 0.65 -0.23 -0.55 8.24 8.14 2jtqA12 VAL 37 HA 0.08 0.08 0.68 -0.75 4.13 4.21 2jtqA12 VAL 37 HB 0.15 0.02 0.03 -0.04 2.12 2.28 2jtqA12 VAL 37 HG13 0.27 0.01 -0.11 -0.04 0.97 1.10 2jtqA12 VAL 37 HG23 -0.16 -0.00 -0.30 -0.04 0.95 0.45 2jtqA12 PRO 38 HA 0.05 0.14 0.42 -0.51 4.44 4.55 2jtqA12 PRO 38 HB2 0.01 -0.07 0.01 -0.04 2.28 2.18 2jtqA12 PRO 38 HB3 0.02 0.17 0.13 -0.04 2.02 2.30 2jtqA12 PRO 38 HG2 0.03 -0.07 0.01 -0.04 2.03 1.96 2jtqA12 PRO 38 HG3 0.02 0.04 0.01 -0.04 2.03 2.07 2jtqA12 PRO 38 HD2 0.05 0.09 -0.02 -0.04 3.68 3.76 2jtqA12 PRO 38 HD3 0.03 0.27 -0.34 -0.04 3.65 3.57 2jtqA12 ASP 39 H 0.05 0.11 -0.38 -0.55 8.40 7.63 2jtqA12 ASP 39 HA -0.04 0.06 0.60 -0.75 4.63 4.50 2jtqA12 ASP 39 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 2jtqA12 ASP 39 HB3 0.04 0.03 0.08 -0.04 2.70 2.80 2jtqA12 LYS 40 H -0.18 0.29 0.20 -0.55 8.42 8.17 2jtqA12 LYS 40 HA -0.75 0.14 0.36 -0.75 4.32 3.32 2jtqA12 LYS 40 HB2 -0.25 -0.03 0.13 -0.04 1.87 1.68 2jtqA12 LYS 40 HB3 -0.43 0.00 0.16 -0.04 1.79 1.48 2jtqA12 LYS 40 HG2 -1.41 0.01 -0.03 -0.04 1.46 -0.02 2jtqA12 LYS 40 HG3 -0.38 0.08 0.09 -0.04 1.46 1.21 2jtqA12 LYS 40 HD2 -0.21 -0.06 0.02 -0.04 1.69 1.40 2jtqA12 LYS 40 HD3 -0.38 0.09 -0.26 -0.04 1.68 1.09 2jtqA12 LYS 40 HE2 -0.18 -0.04 -0.01 -0.04 2.99 2.72 2jtqA12 LYS 40 HE3 -0.13 -0.06 0.03 -0.04 2.99 2.79 2jtqA12 ASN 41 H -0.07 0.03 -0.51 -0.55 8.53 7.43 2jtqA12 ASN 41 HA 0.02 0.06 0.60 -0.75 4.76 4.69 2jtqA12 ASN 41 HB2 -0.06 -0.04 -0.01 -0.04 2.88 2.73 2jtqA12 ASN 41 HB3 -0.08 0.02 -0.06 -0.04 2.79 2.63 2jtqA12 ASN 41 HD21 -0.39 0.04 0.12 -0.04 7.03 6.75 2jtqA12 ASN 41 HD22 -0.32 0.01 -0.01 -0.04 7.74 7.38 2jtqA12 ASP 42 H 0.04 0.41 -0.36 -0.55 8.40 7.94 2jtqA12 ASP 42 HA -0.00 0.07 0.46 -0.75 4.63 4.41 2jtqA12 ASP 42 HB2 0.10 0.00 -0.00 -0.04 2.71 2.77 2jtqA12 ASP 42 HB3 0.17 -0.00 -0.19 -0.04 2.70 2.63 2jtqA12 THR 43 H 0.03 0.52 -0.14 -0.55 8.28 8.14 2jtqA12 THR 43 HA 0.14 0.45 0.62 -0.75 4.39 4.84 2jtqA12 THR 43 HB 0.01 -0.10 0.40 -0.04 4.32 4.60 2jtqA12 THR 43 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 2jtqA12 VAL 44 H 0.09 0.52 -0.13 -0.55 8.24 8.17 2jtqA12 VAL 44 HA 0.04 0.04 0.56 -0.75 4.13 4.01 2jtqA12 VAL 44 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 2jtqA12 VAL 44 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 2jtqA12 VAL 44 HG23 0.16 0.06 -0.15 -0.04 0.95 0.98 2jtqA12 LYS 45 H -0.21 0.72 0.40 -0.55 8.42 8.78 2jtqA12 LYS 45 HA -0.28 0.26 0.80 -0.75 4.32 4.34 2jtqA12 LYS 45 HB2 -0.98 -0.09 0.21 -0.04 1.87 0.98 2jtqA12 LYS 45 HB3 -0.99 -0.09 -0.03 -0.04 1.79 0.64 2jtqA12 LYS 45 HG2 -0.54 0.07 0.01 -0.04 1.46 0.96 2jtqA12 LYS 45 HG3 -1.58 -0.00 0.00 -0.04 1.46 -0.16 2jtqA12 LYS 45 HD2 -1.71 -0.07 -0.07 -0.04 1.69 -0.20 2jtqA12 LYS 45 HD3 -0.56 -0.00 -0.09 -0.04 1.68 0.99 2jtqA12 LYS 45 HE2 -0.25 0.05 -0.03 -0.04 2.99 2.72 2jtqA12 LYS 45 HE3 -0.26 -0.01 -0.05 -0.04 2.99 2.63 2jtqA12 VAL 46 H -0.11 0.52 0.38 -0.55 8.24 8.48 2jtqA12 VAL 46 HA 0.04 0.32 1.03 -0.75 4.13 4.77 2jtqA12 VAL 46 HB -0.03 -0.12 0.09 -0.04 2.12 2.02 2jtqA12 VAL 46 HG13 -0.06 0.05 -0.22 -0.04 0.97 0.70 2jtqA12 VAL 46 HG23 -0.04 -0.00 0.02 -0.04 0.95 0.89 2jtqA12 TYR 47 H 0.03 0.62 0.41 -0.55 8.29 8.80 2jtqA12 TYR 47 HA 0.05 0.19 0.63 -0.75 4.56 4.68 2jtqA12 TYR 47 HB2 0.14 -0.00 -0.18 -0.04 3.06 2.98 2jtqA12 TYR 47 HB3 0.19 0.09 -0.38 -0.04 2.98 2.85 2jtqA12 TYR 47 HD2 0.24 -0.02 -0.20 -0.04 7.15 7.13 2jtqA12 TYR 47 HE2 0.24 0.05 -0.18 -0.04 6.85 6.91 2jtqA12 CYS 48 H 0.22 0.52 0.39 -0.55 8.50 9.09 2jtqA12 CYS 48 HA -0.08 0.12 0.45 -0.75 4.58 4.32 2jtqA12 CYS 48 HB2 -0.01 -0.03 0.19 -0.04 2.97 3.07 2jtqA12 CYS 48 HB3 -0.05 0.16 -0.14 -0.04 2.97 2.90 2jtqA12 ASN 49 H 0.03 0.16 0.19 -0.55 8.53 8.37 2jtqA12 ASN 49 HA 0.08 0.07 0.67 -0.75 4.76 4.83 2jtqA12 ASN 49 HB2 0.04 0.03 0.18 -0.04 2.88 3.09 2jtqA12 ASN 49 HB3 0.03 -0.00 0.20 -0.04 2.79 2.98 2jtqA12 ASN 49 HD21 0.04 -0.01 0.05 -0.04 7.03 7.07 2jtqA12 ASN 49 HD22 0.03 0.08 0.01 -0.04 7.74 7.83 2jtqA12 ALA 50 H 0.07 0.14 0.25 -0.55 8.40 8.31 2jtqA12 ALA 50 HA 0.05 0.05 0.30 -0.75 4.34 3.98 2jtqA12 ALA 50 HB3 0.03 0.07 0.03 -0.04 1.41 1.49 2jtqA12 GLY 51 H 0.08 0.11 -0.79 -0.55 8.43 7.29 2jtqA12 GLY 51 HA2 0.06 0.09 0.21 -0.51 4.01 3.86 2jtqA12 GLY 51 HA3 0.05 0.14 0.27 -0.51 4.01 3.96 2jtqA12 ARG 52 H 0.03 0.42 -0.41 -0.55 8.46 7.95 2jtqA12 ARG 52 HA 0.01 0.15 0.24 -0.75 4.34 3.98 2jtqA12 ARG 52 HB2 0.01 0.04 0.09 -0.04 1.90 2.00 2jtqA12 ARG 52 HB3 0.02 0.08 0.06 -0.04 1.80 1.92 2jtqA12 ARG 52 HG2 0.02 -0.06 0.08 -0.04 1.67 1.66 2jtqA12 ARG 52 HG3 0.01 -0.01 -0.18 -0.04 1.67 1.45 2jtqA12 ARG 52 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 2jtqA12 ARG 52 HD3 0.01 0.04 0.00 -0.04 3.22 3.24 2jtqA12 GLN 53 H 0.01 -0.11 -0.38 -0.55 8.47 7.44 2jtqA12 GLN 53 HA -0.01 0.24 0.80 -0.75 4.36 4.64 2jtqA12 GLN 53 HB2 -0.01 0.06 -0.13 -0.04 2.15 2.04 2jtqA12 GLN 53 HB3 -0.01 -0.08 -0.05 -0.04 2.02 1.83 2jtqA12 GLN 53 HG2 -0.03 0.02 -0.06 -0.04 2.40 2.28 2jtqA12 GLN 53 HG3 -0.02 0.05 0.09 -0.04 2.39 2.46 2jtqA12 GLN 53 HE21 -0.04 0.43 0.13 -0.04 6.97 7.45 2jtqA12 GLN 53 HE22 -0.03 -0.06 0.09 -0.04 7.69 7.65 2jtqA12 SER 54 H 0.01 -0.03 -0.16 -0.55 8.46 7.73 2jtqA12 SER 54 HA -0.02 0.12 0.40 -0.75 4.49 4.24 2jtqA12 SER 54 HB2 0.03 0.17 -0.27 -0.04 3.95 3.84 2jtqA12 SER 54 HB3 0.03 -0.12 -0.26 -0.04 3.93 3.54 2jtqA12 GLY 55 H 0.01 0.31 -0.18 -0.55 8.43 8.02 2jtqA12 GLY 55 HA2 -0.00 0.09 0.47 -0.51 4.01 4.05 2jtqA12 GLY 55 HA3 0.00 0.14 0.26 -0.51 4.01 3.91 2jtqA12 GLN 56 H -0.01 0.10 -0.32 -0.55 8.47 7.70 2jtqA12 GLN 56 HA -0.01 0.09 0.40 -0.75 4.36 4.09 2jtqA12 GLN 56 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 2jtqA12 GLN 56 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2jtqA12 GLN 56 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 2jtqA12 GLN 56 HG3 -0.02 -0.01 -0.12 -0.04 2.39 2.21 2jtqA12 GLN 56 HE21 -0.01 -0.11 0.14 -0.04 6.97 6.95 2jtqA12 GLN 56 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 2jtqA12 ALA 57 H -0.02 0.42 -0.20 -0.55 8.40 8.04 2jtqA12 ALA 57 HA -0.04 0.03 0.38 -0.75 4.34 3.95 2jtqA12 ALA 57 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2jtqA12 LYS 58 H -0.03 0.57 -0.18 -0.55 8.42 8.23 2jtqA12 LYS 58 HA -0.04 0.04 0.35 -0.75 4.32 3.92 2jtqA12 LYS 58 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.81 2jtqA12 LYS 58 HB3 -0.02 0.13 0.15 -0.04 1.79 2.01 2jtqA12 LYS 58 HG2 -0.02 0.03 -0.27 -0.04 1.46 1.16 2jtqA12 LYS 58 HG3 -0.03 -0.01 -0.08 -0.04 1.46 1.31 2jtqA12 LYS 58 HD2 -0.04 -0.09 -0.11 -0.04 1.69 1.41 2jtqA12 LYS 58 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 2jtqA12 LYS 58 HE2 -0.03 0.06 -0.10 -0.04 2.99 2.89 2jtqA12 LYS 58 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2jtqA12 GLU 59 H -0.02 0.33 -0.27 -0.55 8.60 8.09 2jtqA12 GLU 59 HA -0.01 0.08 0.39 -0.75 4.29 4.00 2jtqA12 GLU 59 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 2jtqA12 GLU 59 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 2jtqA12 GLU 59 HG2 -0.01 0.13 0.06 -0.04 2.34 2.48 2jtqA12 GLU 59 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2jtqA12 ILE 60 H -0.02 0.49 -0.08 -0.55 8.25 8.08 2jtqA12 ILE 60 HA -0.01 0.03 0.50 -0.75 4.18 3.94 2jtqA12 ILE 60 HB -0.04 0.05 0.20 -0.04 1.89 2.05 2jtqA12 ILE 60 HG12 -0.02 -0.00 0.03 -0.04 1.49 1.45 2jtqA12 ILE 60 HG13 -0.02 0.04 0.03 -0.04 1.21 1.22 2jtqA12 ILE 60 HG23 -0.05 -0.00 -0.11 -0.04 0.93 0.73 2jtqA12 ILE 60 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 2jtqA12 LEU 61 H -0.05 0.65 -0.12 -0.55 8.37 8.30 2jtqA12 LEU 61 HA -0.11 0.05 0.46 -0.75 4.35 3.99 2jtqA12 LEU 61 HB2 -0.08 0.10 0.12 -0.04 1.64 1.74 2jtqA12 LEU 61 HB3 -0.20 -0.02 0.04 -0.04 1.64 1.42 2jtqA12 LEU 61 HG -0.14 0.07 -0.00 -0.04 1.64 1.53 2jtqA12 LEU 61 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.59 2jtqA12 LEU 61 HD23 -0.40 -0.01 -0.12 -0.04 0.89 0.31 2jtqA12 SER 62 H 0.00 0.40 -0.22 -0.55 8.46 8.10 2jtqA12 SER 62 HA 0.06 0.16 0.55 -0.75 4.49 4.51 2jtqA12 SER 62 HB2 0.01 0.06 0.18 -0.04 3.95 4.16 2jtqA12 SER 62 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 2jtqA12 GLU 63 H 0.01 0.52 -0.14 -0.55 8.60 8.45 2jtqA12 GLU 63 HA 0.02 0.02 0.48 -0.75 4.29 4.06 2jtqA12 GLU 63 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 2jtqA12 GLU 63 HB3 0.01 0.13 0.23 -0.04 1.99 2.32 2jtqA12 GLU 63 HG2 0.01 0.03 -0.10 -0.04 2.34 2.24 2jtqA12 GLU 63 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2jtqA12 MET 64 H 0.05 0.41 -0.16 -0.55 8.47 8.22 2jtqA12 MET 64 HA 0.08 0.02 0.52 -0.75 4.52 4.39 2jtqA12 MET 64 HB2 0.14 0.05 0.14 -0.04 2.15 2.44 2jtqA12 MET 64 HB3 0.27 -0.04 0.12 -0.04 2.03 2.34 2jtqA12 MET 64 HG2 0.04 -0.01 0.05 -0.04 2.63 2.67 2jtqA12 MET 64 HG3 0.01 0.13 0.06 -0.04 2.56 2.72 2jtqA12 MET 64 HE3 0.08 -0.01 -0.05 -0.04 2.10 2.07 2jtqA12 GLY 65 H 0.10 0.29 -0.82 -0.55 8.43 7.45 2jtqA12 GLY 65 HA2 0.05 0.08 0.27 -0.51 4.01 3.90 2jtqA12 GLY 65 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 2jtqA12 TYR 66 H 0.31 0.50 -0.03 -0.55 8.29 8.53 2jtqA12 TYR 66 HA 0.02 0.05 0.72 -0.75 4.56 4.59 2jtqA12 TYR 66 HB2 0.00 -0.02 -0.00 -0.04 3.06 3.00 2jtqA12 TYR 66 HB3 0.02 -0.03 0.03 -0.04 2.98 2.95 2jtqA12 TYR 66 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 2jtqA12 TYR 66 HE2 0.01 0.10 -0.11 -0.04 6.85 6.80 2jtqA12 THR 67 H 0.02 0.45 0.20 -0.55 8.28 8.40 2jtqA12 THR 67 HA 0.05 0.12 0.43 -0.75 4.39 4.23 2jtqA12 THR 67 HB 0.05 -0.04 0.08 -0.04 4.32 4.38 2jtqA12 THR 67 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 2jtqA12 HIS 68 H 0.16 0.21 -0.08 -0.55 8.41 8.15 2jtqA12 HIS 68 HA 0.01 0.17 0.77 -0.75 4.63 4.83 2jtqA12 HIS 68 HB2 0.01 -0.12 -0.25 -0.04 3.26 2.86 2jtqA12 HIS 68 HB3 0.01 0.11 -0.45 -0.04 3.20 2.83 2jtqA12 HIS 68 HD2 -0.00 0.05 -0.04 -0.04 6.97 6.93 2jtqA12 HIS 68 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.65 2jtqA12 VAL 69 H 0.05 0.14 -0.17 -0.55 8.24 7.71 2jtqA12 VAL 69 HA 0.00 0.13 0.50 -0.75 4.13 4.01 2jtqA12 VAL 69 HB -0.03 -0.06 0.02 -0.04 2.12 2.01 2jtqA12 VAL 69 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 2jtqA12 VAL 69 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2jtqA12 GLU 70 H -0.09 0.54 0.19 -0.55 8.60 8.70 2jtqA12 GLU 70 HA -0.10 0.08 0.59 -0.75 4.29 4.11 2jtqA12 GLU 70 HB2 -0.14 0.16 -0.27 -0.04 2.09 1.80 2jtqA12 GLU 70 HB3 -0.20 -0.08 -0.04 -0.04 1.99 1.63 2jtqA12 GLU 70 HG2 -0.13 0.07 -0.11 -0.04 2.34 2.13 2jtqA12 GLU 70 HG3 -0.11 0.00 0.08 -0.04 2.34 2.28 2jtqA12 ASN 71 H -0.06 0.20 0.13 -0.55 8.53 8.24 2jtqA12 ASN 71 HA -0.04 0.10 0.89 -0.75 4.76 4.96 2jtqA12 ASN 71 HB2 -0.02 0.04 0.11 -0.04 2.88 2.97 2jtqA12 ASN 71 HB3 -0.02 0.05 0.12 -0.04 2.79 2.89 2jtqA12 ASN 71 HD21 -0.01 0.26 -0.29 -0.04 7.03 6.95 2jtqA12 ASN 71 HD22 0.02 -0.23 -0.30 -0.04 7.74 7.19 2jtqA12 ALA 72 H 0.01 0.64 0.34 -0.55 8.40 8.85 2jtqA12 ALA 72 HA -0.01 0.23 0.73 -0.75 4.34 4.54 2jtqA12 ALA 72 HB3 -0.08 0.02 -0.10 -0.04 1.41 1.21 2jtqA12 GLY 73 H 0.05 0.09 -0.02 -0.55 8.43 8.00 2jtqA12 GLY 73 HA2 0.06 -0.00 0.32 -0.51 4.01 3.88 2jtqA12 GLY 73 HA3 0.07 0.11 0.32 -0.51 4.01 4.00 2jtqA12 GLY 74 H 0.10 0.36 0.33 -0.55 8.43 8.67 2jtqA12 GLY 74 HA2 0.29 0.12 0.76 -0.51 4.01 4.67 2jtqA12 GLY 74 HA3 0.14 -0.14 0.44 -0.51 4.01 3.94 2jtqA12 LEU 75 H 0.18 0.24 0.22 -0.55 8.37 8.47 2jtqA12 LEU 75 HA -0.01 0.10 0.23 -0.75 4.35 3.92 2jtqA12 LEU 75 HB2 0.09 -0.05 0.09 -0.04 1.64 1.73 2jtqA12 LEU 75 HB3 0.03 0.11 0.01 -0.04 1.64 1.75 2jtqA12 LEU 75 HG 0.30 -0.09 0.03 -0.04 1.64 1.84 2jtqA12 LEU 75 HD13 0.17 0.03 -0.12 -0.04 0.93 0.98 2jtqA12 LEU 75 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 2jtqA12 LYS 76 H 0.05 -0.05 -0.37 -0.55 8.42 7.50 2jtqA12 LYS 76 HA 0.01 0.16 0.56 -0.75 4.32 4.31 2jtqA12 LYS 76 HB2 0.03 -0.05 0.03 -0.04 1.87 1.85 2jtqA12 LYS 76 HB3 0.02 0.09 0.10 -0.04 1.79 1.96 2jtqA12 LYS 76 HG2 0.02 0.09 0.02 -0.04 1.46 1.55 2jtqA12 LYS 76 HG3 0.04 -0.17 0.03 -0.04 1.46 1.32 2jtqA12 LYS 76 HD2 0.03 -0.04 0.03 -0.04 1.69 1.66 2jtqA12 LYS 76 HD3 0.02 0.08 0.02 -0.04 1.68 1.76 2jtqA12 LYS 76 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 2jtqA12 LYS 76 HE3 0.03 -0.10 0.02 -0.04 2.99 2.90 2jtqA12 ASP 77 H 0.03 0.39 0.02 -0.55 8.40 8.30 2jtqA12 ASP 77 HA 0.02 0.22 0.77 -0.75 4.63 4.89 2jtqA12 ASP 77 HB2 0.03 -0.05 -0.13 -0.04 2.71 2.52 2jtqA12 ASP 77 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 2jtqA12 ILE 78 H 0.02 0.05 0.01 -0.55 8.25 7.78 2jtqA12 ILE 78 HA 0.09 0.13 0.28 -0.75 4.18 3.92 2jtqA12 ILE 78 HB -0.08 -0.06 0.02 -0.04 1.89 1.73 2jtqA12 ILE 78 HG12 0.24 0.13 -0.02 -0.04 1.49 1.80 2jtqA12 ILE 78 HG13 0.08 0.02 -0.05 -0.04 1.21 1.21 2jtqA12 ILE 78 HG23 -0.19 -0.00 -0.18 -0.04 0.93 0.52 2jtqA12 ILE 78 HD13 -0.20 -0.06 -0.23 -0.04 0.88 0.34 2jtqA12 ALA 79 H -0.03 0.03 -0.26 -0.55 8.40 7.59 2jtqA12 ALA 79 HA -0.04 -0.01 0.24 -0.75 4.34 3.77 2jtqA12 ALA 79 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2jtqA12 MET 80 H -0.13 0.11 -0.04 -0.55 8.47 7.87 2jtqA12 MET 80 HA -0.14 0.19 0.67 -0.75 4.52 4.48 2jtqA12 MET 80 HB2 -0.42 -0.14 -0.07 -0.04 2.15 1.48 2jtqA12 MET 80 HB3 -0.41 0.08 0.06 -0.04 2.03 1.72 2jtqA12 MET 80 HG2 -0.17 0.17 -0.46 -0.04 2.63 2.13 2jtqA12 MET 80 HG3 -0.80 -0.07 -0.11 -0.04 2.56 1.54 2jtqA12 MET 80 HE3 -0.33 -0.01 -0.01 -0.04 2.10 1.71 2jtqA12 PRO 81 HA -0.11 0.06 0.53 -0.51 4.44 4.41 2jtqA12 PRO 81 HB2 -0.11 0.06 0.04 -0.04 2.28 2.23 2jtqA12 PRO 81 HB3 -0.09 0.03 0.14 -0.04 2.02 2.06 2jtqA12 PRO 81 HG2 -0.16 0.04 0.08 -0.04 2.03 1.95 2jtqA12 PRO 81 HG3 -0.10 0.06 0.07 -0.04 2.03 2.03 2jtqA12 PRO 81 HD2 -0.19 0.12 0.23 -0.04 3.68 3.80 2jtqA12 PRO 81 HD3 -0.11 0.15 0.14 -0.04 3.65 3.79 2jtqA12 LYS 82 H -0.11 0.18 0.24 -0.55 8.42 8.17 2jtqA12 LYS 82 HA -0.17 0.14 0.96 -0.75 4.32 4.49 2jtqA12 LYS 82 HB2 -0.11 -0.03 0.02 -0.04 1.87 1.71 2jtqA12 LYS 82 HB3 -0.14 0.03 0.00 -0.04 1.79 1.63 2jtqA12 LYS 82 HG2 -0.11 -0.01 -0.20 -0.04 1.46 1.10 2jtqA12 LYS 82 HG3 -0.14 0.12 -0.39 -0.04 1.46 1.01 2jtqA12 LYS 82 HD2 -0.08 0.02 -0.05 -0.04 1.69 1.54 2jtqA12 LYS 82 HD3 -0.07 -0.03 -0.06 -0.04 1.68 1.48 2jtqA12 LYS 82 HE2 -0.07 -0.12 -0.07 -0.04 2.99 2.68 2jtqA12 LYS 82 HE3 -0.09 0.02 -0.01 -0.04 2.99 2.87 2jtqA12 VAL 83 H -0.35 0.66 0.34 -0.55 8.24 8.34 2jtqA12 VAL 83 HA -0.21 0.10 0.52 -0.75 4.13 3.79 2jtqA12 VAL 83 HB -1.01 -0.01 -0.02 -0.04 2.12 1.04 2jtqA12 VAL 83 HG13 -0.17 0.02 -0.04 -0.04 0.97 0.74 2jtqA12 VAL 83 HG23 -0.13 -0.01 -0.14 -0.04 0.95 0.63 2jtqA12 LYS 84 H -0.16 0.27 0.16 -0.55 8.42 8.14 2jtqA12 LYS 84 HA -0.13 0.20 0.76 -0.75 4.32 4.39 2jtqA12 LYS 84 HB2 -0.07 -0.02 -0.01 -0.04 1.87 1.72 2jtqA12 LYS 84 HB3 -0.06 0.09 0.16 -0.04 1.79 1.94 2jtqA12 LYS 84 HG2 -0.11 0.05 -0.19 -0.04 1.46 1.17 2jtqA12 LYS 84 HG3 -0.11 -0.08 -0.34 -0.04 1.46 0.89 2jtqA12 LYS 84 HD2 -0.05 0.00 -0.04 -0.04 1.69 1.56 2jtqA12 LYS 84 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 2jtqA12 LYS 84 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.87 2jtqA12 LYS 84 HE3 -0.07 -0.02 -0.07 -0.04 2.99 2.80 2jtqA12 GLY 85 H -0.04 0.61 0.11 -0.55 8.43 8.57 2jtqA12 GLY 85 HA2 -0.02 0.10 0.30 -0.51 4.01 3.89 2jtqA12 GLY 85 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87