============================================================================= 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 -2.504 -4.775 -2.856 -99.200 -91.000 TRP 4 1.040 3.565 -10.127 -0.411 -99.200 -91.000 TRP6 4 1.020 5.750 -11.105 -0.597 -99.200 -91.000 TYR 13 0.840 -4.955 -20.579 -5.204 -99.200 -91.000 HIS 17 0.900 -1.562 -17.921 -2.645 -99.200 -91.000 TYR 47 0.840 3.963 -15.868 -4.343 -99.200 -91.000 TYR 66 0.840 -0.337 -2.290 -11.839 -99.200 -91.000 HIS 68 0.900 6.034 2.668 -5.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtqA10 ALA 1 HA -0.15 -0.05 0.17 -0.75 4.34 3.56 2jtqA10 ALA 1 HB3 -0.17 -0.00 0.03 -0.04 1.41 1.23 2jtqA10 GLU 2 H -0.23 0.27 0.13 -0.55 8.60 8.23 2jtqA10 GLU 2 HA -0.17 0.20 0.81 -0.75 4.29 4.37 2jtqA10 GLU 2 HB2 -0.08 0.06 -0.23 -0.04 2.09 1.81 2jtqA10 GLU 2 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.86 2jtqA10 GLU 2 HG2 -0.01 -0.02 -0.26 -0.04 2.34 2.00 2jtqA10 GLU 2 HG3 -0.25 0.05 0.02 -0.04 2.34 2.11 2jtqA10 HIS 3 H -0.10 0.80 0.30 -0.55 8.41 8.86 2jtqA10 HIS 3 HA 0.16 0.14 0.51 -0.75 4.63 4.68 2jtqA10 HIS 3 HB2 0.01 -0.03 -0.18 -0.04 3.26 3.03 2jtqA10 HIS 3 HB3 0.08 -0.03 -0.03 -0.04 3.20 3.17 2jtqA10 HIS 3 HD2 0.05 0.00 -0.27 -0.04 6.97 6.70 2jtqA10 HIS 3 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 2jtqA10 TRP 4 H 0.40 0.26 0.16 -0.55 7.97 8.25 2jtqA10 TRP 4 HA 0.12 0.27 1.00 -0.75 4.62 5.25 2jtqA10 TRP 4 HB2 0.09 0.11 0.25 -0.04 3.23 3.65 2jtqA10 TRP 4 HB3 0.24 -0.08 -0.02 -0.04 3.23 3.33 2jtqA10 TRP 4 HD1 0.05 -0.01 -0.22 -0.04 7.22 7.01 2jtqA10 TRP 4 HE1 0.00 0.02 -0.12 -0.04 10.20 10.06 2jtqA10 TRP 4 HE3 0.06 -0.04 -0.15 -0.04 7.59 7.42 2jtqA10 TRP 4 HZ2 -0.02 0.02 -0.07 -0.04 7.44 7.32 2jtqA10 TRP 4 HZ3 -0.13 -0.05 -0.13 -0.04 7.13 6.78 2jtqA10 TRP 4 HH2 -0.05 -0.01 -0.07 -0.04 7.19 7.02 2jtqA10 ILE 5 H 0.19 0.69 0.19 -0.55 8.25 8.77 2jtqA10 ILE 5 HA 0.04 0.25 1.03 -0.75 4.18 4.75 2jtqA10 ILE 5 HB -0.04 -0.04 0.00 -0.04 1.89 1.77 2jtqA10 ILE 5 HG12 0.05 -0.10 -0.52 -0.04 1.49 0.88 2jtqA10 ILE 5 HG13 -0.05 0.04 -0.18 -0.04 1.21 0.97 2jtqA10 ILE 5 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.65 2jtqA10 ILE 5 HD13 -0.02 0.04 -0.13 -0.04 0.88 0.72 2jtqA10 ASP 6 H -0.11 0.80 0.35 -0.55 8.40 8.90 2jtqA10 ASP 6 HA -0.92 0.11 0.74 -0.75 4.63 3.81 2jtqA10 ASP 6 HB2 -0.55 0.02 0.05 -0.04 2.71 2.19 2jtqA10 ASP 6 HB3 -0.07 0.06 0.24 -0.04 2.70 2.88 2jtqA10 VAL 7 H -0.21 0.66 0.40 -0.55 8.24 8.54 2jtqA10 VAL 7 HA -0.10 0.44 0.67 -0.75 4.13 4.39 2jtqA10 VAL 7 HB -0.06 -0.13 0.19 -0.04 2.12 2.08 2jtqA10 VAL 7 HG13 -0.08 0.09 -0.03 -0.04 0.97 0.91 2jtqA10 VAL 7 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 2jtqA10 ARG 8 H -0.11 0.11 -0.29 -0.55 8.46 7.61 2jtqA10 ARG 8 HA -0.01 -0.06 0.54 -0.75 4.34 4.05 2jtqA10 ARG 8 HB2 -0.01 -0.13 0.08 -0.04 1.90 1.80 2jtqA10 ARG 8 HB3 -0.00 0.16 -0.13 -0.04 1.80 1.78 2jtqA10 ARG 8 HG2 0.04 0.12 0.02 -0.04 1.67 1.81 2jtqA10 ARG 8 HG3 0.04 -0.19 0.10 -0.04 1.67 1.58 2jtqA10 ARG 8 HD2 0.08 0.06 -0.07 -0.04 3.22 3.26 2jtqA10 ARG 8 HD3 0.10 -0.09 -0.36 -0.04 3.22 2.84 2jtqA10 VAL 9 H 0.01 0.04 0.19 -0.55 8.24 7.92 2jtqA10 VAL 9 HA -0.01 0.16 0.52 -0.75 4.13 4.05 2jtqA10 VAL 9 HB 0.01 0.05 0.12 -0.04 2.12 2.26 2jtqA10 VAL 9 HG13 0.00 0.02 0.11 -0.04 0.97 1.07 2jtqA10 VAL 9 HG23 0.02 -0.03 0.07 -0.04 0.95 0.97 2jtqA10 PRO 10 HA 0.12 0.13 0.24 -0.51 4.44 4.42 2jtqA10 PRO 10 HB2 0.14 0.10 0.03 -0.04 2.28 2.50 2jtqA10 PRO 10 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2jtqA10 PRO 10 HG2 0.03 0.03 0.09 -0.04 2.03 2.15 2jtqA10 PRO 10 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 2jtqA10 PRO 10 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 2jtqA10 PRO 10 HD3 -0.01 0.17 0.25 -0.04 3.65 4.02 2jtqA10 GLU 11 H 0.04 0.11 -0.20 -0.55 8.60 8.01 2jtqA10 GLU 11 HA 0.01 0.14 0.32 -0.75 4.29 4.00 2jtqA10 GLU 11 HB2 0.02 0.01 0.08 -0.04 2.09 2.15 2jtqA10 GLU 11 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 2jtqA10 GLU 11 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2jtqA10 GLU 11 HG3 0.00 0.04 -0.07 -0.04 2.34 2.27 2jtqA10 GLN 12 H 0.05 0.20 -0.37 -0.55 8.47 7.81 2jtqA10 GLN 12 HA 0.03 0.17 0.60 -0.75 4.36 4.40 2jtqA10 GLN 12 HB2 0.06 0.03 0.06 -0.04 2.15 2.26 2jtqA10 GLN 12 HB3 0.06 0.04 0.05 -0.04 2.02 2.13 2jtqA10 GLN 12 HG2 0.03 0.09 -0.03 -0.04 2.40 2.45 2jtqA10 GLN 12 HG3 0.03 -0.08 -0.06 -0.04 2.39 2.23 2jtqA10 GLN 12 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 2jtqA10 GLN 12 HE22 0.03 -0.05 0.04 -0.04 7.69 7.67 2jtqA10 TYR 13 H 0.15 0.14 -0.17 -0.55 8.29 7.86 2jtqA10 TYR 13 HA 0.00 0.30 0.55 -0.75 4.56 4.66 2jtqA10 TYR 13 HB2 -0.15 -0.06 0.07 -0.04 3.06 2.88 2jtqA10 TYR 13 HB3 -0.09 -0.04 0.14 -0.04 2.98 2.95 2jtqA10 TYR 13 HD2 -0.46 -0.01 0.01 -0.04 7.15 6.64 2jtqA10 TYR 13 HE2 -0.20 0.01 -0.05 -0.04 6.85 6.56 2jtqA10 GLN 14 H -0.09 0.39 -0.30 -0.55 8.47 7.92 2jtqA10 GLN 14 HA -0.43 0.08 0.34 -0.75 4.36 3.59 2jtqA10 GLN 14 HB2 -0.09 0.12 0.05 -0.04 2.15 2.18 2jtqA10 GLN 14 HB3 -0.13 -0.00 0.10 -0.04 2.02 1.95 2jtqA10 GLN 14 HG2 -0.17 0.07 -0.03 -0.04 2.40 2.23 2jtqA10 GLN 14 HG3 -0.08 -0.05 -0.03 -0.04 2.39 2.18 2jtqA10 GLN 14 HE21 -1.33 -0.04 -0.19 -0.04 6.97 5.36 2jtqA10 GLN 14 HE22 -0.44 0.01 -0.09 -0.04 7.69 7.13 2jtqA10 GLN 15 H -0.05 0.29 -0.84 -0.55 8.47 7.32 2jtqA10 GLN 15 HA -0.03 -0.08 0.88 -0.75 4.36 4.36 2jtqA10 GLN 15 HB2 0.01 0.08 0.14 -0.04 2.15 2.34 2jtqA10 GLN 15 HB3 -0.00 -0.06 0.08 -0.04 2.02 2.00 2jtqA10 GLN 15 HG2 -0.02 0.00 -0.03 -0.04 2.40 2.31 2jtqA10 GLN 15 HG3 -0.03 0.08 -0.28 -0.04 2.39 2.13 2jtqA10 GLN 15 HE21 -0.00 0.50 -0.07 -0.04 6.97 7.36 2jtqA10 GLN 15 HE22 0.01 -0.12 -0.09 -0.04 7.69 7.44 2jtqA10 GLU 16 H 0.04 0.50 0.22 -0.55 8.60 8.82 2jtqA10 GLU 16 HA 0.04 0.27 0.62 -0.75 4.29 4.47 2jtqA10 GLU 16 HB2 0.03 0.04 -0.11 -0.04 2.09 2.01 2jtqA10 GLU 16 HB3 0.07 -0.11 -0.03 -0.04 1.99 1.89 2jtqA10 GLU 16 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.22 2jtqA10 GLU 16 HG3 0.03 0.06 0.10 -0.04 2.34 2.48 2jtqA10 HIS 17 H 0.13 0.62 0.35 -0.55 8.41 8.97 2jtqA10 HIS 17 HA 0.20 -0.01 0.55 -0.75 4.63 4.61 2jtqA10 HIS 17 HB2 0.24 0.15 -0.19 -0.04 3.26 3.43 2jtqA10 HIS 17 HB3 0.13 0.02 -0.10 -0.04 3.20 3.21 2jtqA10 HIS 17 HD2 0.19 0.05 -0.09 -0.04 6.97 7.07 2jtqA10 HIS 17 HE1 -0.02 0.00 -0.49 -0.04 7.75 7.20 2jtqA10 VAL 18 H -0.24 0.05 0.06 -0.55 8.24 7.56 2jtqA10 VAL 18 HA -0.19 0.32 0.67 -0.75 4.13 4.17 2jtqA10 VAL 18 HB -0.37 -0.09 -0.10 -0.04 2.12 1.52 2jtqA10 VAL 18 HG13 -0.55 0.03 -0.26 -0.04 0.97 0.16 2jtqA10 VAL 18 HG23 -0.55 0.00 -0.10 -0.04 0.95 0.26 2jtqA10 GLN 19 H -0.15 0.75 0.06 -0.55 8.47 8.58 2jtqA10 GLN 19 HA -0.03 0.07 0.39 -0.75 4.36 4.04 2jtqA10 GLN 19 HB2 -0.05 0.04 -0.33 -0.04 2.15 1.76 2jtqA10 GLN 19 HB3 -0.08 -0.00 0.01 -0.04 2.02 1.90 2jtqA10 GLN 19 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.37 2jtqA10 GLN 19 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.28 2jtqA10 GLN 19 HE21 -0.04 -0.00 0.03 -0.04 6.97 6.91 2jtqA10 GLN 19 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.62 2jtqA10 GLY 20 H -0.15 0.41 -0.56 -0.55 8.43 7.57 2jtqA10 GLY 20 HA2 -0.03 0.06 0.31 -0.51 4.01 3.84 2jtqA10 GLY 20 HA3 -0.14 0.06 0.34 -0.51 4.01 3.75 2jtqA10 ALA 21 H -0.03 0.28 0.18 -0.55 8.40 8.28 2jtqA10 ALA 21 HA 0.18 0.20 0.73 -0.75 4.34 4.69 2jtqA10 ALA 21 HB3 -0.13 -0.01 -0.10 -0.04 1.41 1.14 2jtqA10 ILE 22 H 0.17 0.45 0.33 -0.55 8.25 8.65 2jtqA10 ILE 22 HA 0.16 0.15 0.71 -0.75 4.18 4.45 2jtqA10 ILE 22 HB -0.02 -0.06 -0.08 -0.04 1.89 1.69 2jtqA10 ILE 22 HG12 0.05 0.08 -0.29 -0.04 1.49 1.30 2jtqA10 ILE 22 HG13 0.06 0.07 -0.02 -0.04 1.21 1.27 2jtqA10 ILE 22 HG23 -0.04 0.02 0.03 -0.04 0.93 0.90 2jtqA10 ILE 22 HD13 -0.06 0.01 -0.06 -0.04 0.88 0.72 2jtqA10 ASN 23 H -0.36 0.25 0.13 -0.55 8.53 8.01 2jtqA10 ASN 23 HA -0.22 0.17 0.99 -0.75 4.76 4.95 2jtqA10 ASN 23 HB2 -0.92 -0.02 0.08 -0.04 2.88 1.97 2jtqA10 ASN 23 HB3 -1.60 0.02 0.14 -0.04 2.79 1.32 2jtqA10 ASN 23 HD21 -0.14 -0.12 -0.09 -0.04 7.03 6.64 2jtqA10 ASN 23 HD22 -0.10 0.29 -0.30 -0.04 7.74 7.59 2jtqA10 ILE 24 H -0.16 0.64 0.02 -0.55 8.25 8.20 2jtqA10 ILE 24 HA -0.13 0.14 0.58 -0.75 4.18 4.02 2jtqA10 ILE 24 HB -0.09 -0.05 0.01 -0.04 1.89 1.72 2jtqA10 ILE 24 HG12 -0.10 0.16 -0.21 -0.04 1.49 1.30 2jtqA10 ILE 24 HG13 -0.09 -0.09 -0.59 -0.04 1.21 0.39 2jtqA10 ILE 24 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 2jtqA10 ILE 24 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.62 2jtqA10 PRO 25 HA -0.07 0.22 0.23 -0.51 4.44 4.31 2jtqA10 PRO 25 HB2 -0.03 -0.07 0.01 -0.04 2.28 2.14 2jtqA10 PRO 25 HB3 -0.04 0.12 0.06 -0.04 2.02 2.12 2jtqA10 PRO 25 HG2 -0.04 -0.06 0.07 -0.04 2.03 1.95 2jtqA10 PRO 25 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 2jtqA10 PRO 25 HD2 -0.08 0.11 0.16 -0.04 3.68 3.83 2jtqA10 PRO 25 HD3 -0.11 0.18 0.03 -0.04 3.65 3.71 2jtqA10 LEU 26 H -0.04 0.55 0.29 -0.55 8.37 8.62 2jtqA10 LEU 26 HA -0.05 0.08 0.29 -0.75 4.35 3.92 2jtqA10 LEU 26 HB2 -0.03 0.08 0.23 -0.04 1.64 1.88 2jtqA10 LEU 26 HB3 -0.02 -0.05 0.17 -0.04 1.64 1.70 2jtqA10 LEU 26 HG -0.03 0.01 0.06 -0.04 1.64 1.64 2jtqA10 LEU 26 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2jtqA10 LEU 26 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 2jtqA10 LYS 27 H -0.02 0.07 -0.13 -0.55 8.42 7.79 2jtqA10 LYS 27 HA -0.02 0.10 0.37 -0.75 4.32 4.02 2jtqA10 LYS 27 HB2 -0.01 0.07 0.05 -0.04 1.87 1.94 2jtqA10 LYS 27 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.80 2jtqA10 LYS 27 HG2 -0.02 -0.12 -0.03 -0.04 1.46 1.24 2jtqA10 LYS 27 HG3 -0.02 0.08 -0.15 -0.04 1.46 1.34 2jtqA10 LYS 27 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.67 2jtqA10 LYS 27 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2jtqA10 LYS 27 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 2jtqA10 LYS 27 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.95 2jtqA10 GLU 28 H -0.03 0.35 -0.29 -0.55 8.60 8.08 2jtqA10 GLU 28 HA -0.02 0.12 0.70 -0.75 4.29 4.33 2jtqA10 GLU 28 HB2 -0.04 0.02 0.10 -0.04 2.09 2.12 2jtqA10 GLU 28 HB3 -0.04 -0.01 -0.08 -0.04 1.99 1.82 2jtqA10 GLU 28 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 2jtqA10 GLU 28 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 2jtqA10 VAL 29 H -0.05 0.57 -0.15 -0.55 8.24 8.06 2jtqA10 VAL 29 HA -0.06 -0.04 0.09 -0.75 4.13 3.37 2jtqA10 VAL 29 HB -0.07 0.17 -0.17 -0.04 2.12 2.01 2jtqA10 VAL 29 HG13 -0.07 0.03 -0.06 -0.04 0.97 0.82 2jtqA10 VAL 29 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.73 2jtqA10 LYS 30 H -0.04 0.42 -0.26 -0.55 8.42 8.00 2jtqA10 LYS 30 HA -0.03 0.06 0.23 -0.75 4.32 3.82 2jtqA10 LYS 30 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 2jtqA10 LYS 30 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.78 2jtqA10 LYS 30 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 2jtqA10 LYS 30 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 2jtqA10 LYS 30 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 2jtqA10 LYS 30 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 2jtqA10 LYS 30 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2jtqA10 LYS 30 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2jtqA10 GLU 31 H -0.02 0.36 -0.37 -0.55 8.60 8.03 2jtqA10 GLU 31 HA 0.01 0.19 0.87 -0.75 4.29 4.60 2jtqA10 GLU 31 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.09 2jtqA10 GLU 31 HB3 -0.01 0.04 0.17 -0.04 1.99 2.15 2jtqA10 GLU 31 HG2 0.00 -0.02 -0.18 -0.04 2.34 2.10 2jtqA10 GLU 31 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2jtqA10 ARG 32 H -0.02 0.66 0.13 -0.55 8.46 8.67 2jtqA10 ARG 32 HA -0.01 0.06 0.16 -0.75 4.34 3.79 2jtqA10 ARG 32 HB2 -0.02 0.01 0.03 -0.04 1.90 1.88 2jtqA10 ARG 32 HB3 -0.04 -0.03 -0.16 -0.04 1.80 1.53 2jtqA10 ARG 32 HG2 -0.04 -0.01 -0.15 -0.04 1.67 1.43 2jtqA10 ARG 32 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 2jtqA10 ARG 32 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 2jtqA10 ARG 32 HD3 -0.04 -0.05 -0.06 -0.04 3.22 3.03 2jtqA10 ILE 33 H -0.03 0.68 -0.23 -0.55 8.25 8.12 2jtqA10 ILE 33 HA -0.04 -0.06 0.40 -0.75 4.18 3.73 2jtqA10 ILE 33 HB -0.14 0.00 0.05 -0.04 1.89 1.76 2jtqA10 ILE 33 HG12 -0.75 0.04 -0.05 -0.04 1.49 0.69 2jtqA10 ILE 33 HG13 -0.16 0.02 -0.02 -0.04 1.21 1.01 2jtqA10 ILE 33 HG23 -0.05 0.03 -0.14 -0.04 0.93 0.73 2jtqA10 ILE 33 HD13 -0.15 -0.03 -0.07 -0.04 0.88 0.59 2jtqA10 ALA 34 H 0.05 0.43 -0.35 -0.55 8.40 7.99 2jtqA10 ALA 34 HA 0.15 0.11 0.19 -0.75 4.34 4.04 2jtqA10 ALA 34 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 2jtqA10 THR 35 H 0.02 0.33 -0.64 -0.55 8.28 7.45 2jtqA10 THR 35 HA 0.02 0.15 0.78 -0.75 4.39 4.58 2jtqA10 THR 35 HB -0.00 0.04 0.04 -0.04 4.32 4.36 2jtqA10 THR 35 HG23 0.00 -0.02 0.00 -0.04 1.22 1.17 2jtqA10 ALA 36 H -0.00 0.35 0.10 -0.55 8.40 8.30 2jtqA10 ALA 36 HA -0.04 0.06 0.53 -0.75 4.34 4.13 2jtqA10 ALA 36 HB3 -0.06 -0.03 0.02 -0.04 1.41 1.29 2jtqA10 VAL 37 H 0.05 0.65 -0.10 -0.55 8.24 8.29 2jtqA10 VAL 37 HA 0.08 0.09 0.65 -0.75 4.13 4.20 2jtqA10 VAL 37 HB 0.24 0.05 0.08 -0.04 2.12 2.45 2jtqA10 VAL 37 HG13 0.35 -0.03 -0.08 -0.04 0.97 1.17 2jtqA10 VAL 37 HG23 -0.09 0.00 -0.29 -0.04 0.95 0.53 2jtqA10 PRO 38 HA 0.06 0.18 0.33 -0.51 4.44 4.49 2jtqA10 PRO 38 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.22 2jtqA10 PRO 38 HB3 0.03 0.24 0.08 -0.04 2.02 2.33 2jtqA10 PRO 38 HG2 0.03 -0.06 -0.02 -0.04 2.03 1.95 2jtqA10 PRO 38 HG3 0.02 0.08 -0.02 -0.04 2.03 2.07 2jtqA10 PRO 38 HD2 0.05 0.09 -0.08 -0.04 3.68 3.70 2jtqA10 PRO 38 HD3 0.03 0.24 -0.52 -0.04 3.65 3.36 2jtqA10 ASP 39 H 0.06 0.10 -0.31 -0.55 8.40 7.70 2jtqA10 ASP 39 HA -0.01 0.15 0.36 -0.75 4.63 4.38 2jtqA10 ASP 39 HB2 0.03 0.03 0.04 -0.04 2.71 2.77 2jtqA10 ASP 39 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.64 2jtqA10 LYS 40 H -0.01 0.28 -0.47 -0.55 8.42 7.66 2jtqA10 LYS 40 HA -0.39 0.09 0.28 -0.75 4.32 3.54 2jtqA10 LYS 40 HB2 -0.23 0.11 -0.06 -0.04 1.87 1.65 2jtqA10 LYS 40 HB3 -0.51 -0.05 0.15 -0.04 1.79 1.34 2jtqA10 LYS 40 HG2 -1.18 0.00 -0.06 -0.04 1.46 0.18 2jtqA10 LYS 40 HG3 -0.30 0.11 -0.23 -0.04 1.46 1.00 2jtqA10 LYS 40 HD2 -0.25 -0.03 -0.06 -0.04 1.69 1.31 2jtqA10 LYS 40 HD3 -0.57 0.05 -0.29 -0.04 1.68 0.83 2jtqA10 LYS 40 HE2 -0.25 -0.06 -0.05 -0.04 2.99 2.59 2jtqA10 LYS 40 HE3 -0.15 -0.03 -0.01 -0.04 2.99 2.77 2jtqA10 ASN 41 H -0.01 0.33 -0.77 -0.55 8.53 7.54 2jtqA10 ASN 41 HA 0.10 0.05 0.38 -0.75 4.76 4.54 2jtqA10 ASN 41 HB2 0.01 0.08 0.07 -0.04 2.88 2.99 2jtqA10 ASN 41 HB3 -0.01 -0.07 -0.04 -0.04 2.79 2.63 2jtqA10 ASN 41 HD21 -0.07 -0.03 -0.17 -0.04 7.03 6.72 2jtqA10 ASN 41 HD22 -0.11 -0.01 -0.06 -0.04 7.74 7.52 2jtqA10 ASP 42 H 0.05 -0.04 -0.30 -0.55 8.40 7.57 2jtqA10 ASP 42 HA -0.14 0.08 0.23 -0.75 4.63 4.04 2jtqA10 ASP 42 HB2 0.11 -0.05 -0.14 -0.04 2.71 2.59 2jtqA10 ASP 42 HB3 -0.33 0.03 -0.44 -0.04 2.70 1.91 2jtqA10 THR 43 H -0.14 0.58 -0.08 -0.55 8.28 8.08 2jtqA10 THR 43 HA 0.06 0.13 0.15 -0.75 4.39 3.98 2jtqA10 THR 43 HB -0.13 -0.06 0.31 -0.04 4.32 4.40 2jtqA10 THR 43 HG23 -0.08 -0.04 -0.29 -0.04 1.22 0.77 2jtqA10 VAL 44 H 0.05 0.59 0.25 -0.55 8.24 8.58 2jtqA10 VAL 44 HA -0.00 0.05 0.60 -0.75 4.13 4.02 2jtqA10 VAL 44 HB -0.09 -0.01 0.18 -0.04 2.12 2.16 2jtqA10 VAL 44 HG13 -0.09 -0.04 -0.20 -0.04 0.97 0.60 2jtqA10 VAL 44 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.93 2jtqA10 LYS 45 H -0.22 0.72 0.26 -0.55 8.42 8.63 2jtqA10 LYS 45 HA -0.25 0.17 0.79 -0.75 4.32 4.28 2jtqA10 LYS 45 HB2 -1.30 -0.00 0.24 -0.04 1.87 0.76 2jtqA10 LYS 45 HB3 -0.99 -0.08 -0.07 -0.04 1.79 0.62 2jtqA10 LYS 45 HG2 -0.44 -0.05 -0.22 -0.04 1.46 0.71 2jtqA10 LYS 45 HG3 -0.61 0.24 -0.02 -0.04 1.46 1.03 2jtqA10 LYS 45 HD2 -1.26 0.01 -0.08 -0.04 1.69 0.32 2jtqA10 LYS 45 HD3 -1.06 -0.06 -0.11 -0.04 1.68 0.41 2jtqA10 LYS 45 HE2 -0.27 -0.04 -0.11 -0.04 2.99 2.54 2jtqA10 LYS 45 HE3 -0.27 0.07 -0.07 -0.04 2.99 2.68 2jtqA10 VAL 46 H -0.07 0.66 0.31 -0.55 8.24 8.59 2jtqA10 VAL 46 HA 0.02 0.29 0.86 -0.75 4.13 4.55 2jtqA10 VAL 46 HB -0.02 -0.13 0.11 -0.04 2.12 2.04 2jtqA10 VAL 46 HG13 -0.07 0.03 -0.08 -0.04 0.97 0.81 2jtqA10 VAL 46 HG23 -0.02 0.03 0.12 -0.04 0.95 1.03 2jtqA10 TYR 47 H -0.02 0.56 0.43 -0.55 8.29 8.71 2jtqA10 TYR 47 HA 0.06 0.16 0.35 -0.75 4.56 4.38 2jtqA10 TYR 47 HB2 0.13 -0.04 -0.28 -0.04 3.06 2.82 2jtqA10 TYR 47 HB3 0.21 0.10 -0.37 -0.04 2.98 2.88 2jtqA10 TYR 47 HD2 0.25 0.06 -0.20 -0.04 7.15 7.23 2jtqA10 TYR 47 HE2 0.15 0.04 -0.15 -0.04 6.85 6.85 2jtqA10 CYS 48 H 0.26 0.41 0.24 -0.55 8.50 8.85 2jtqA10 CYS 48 HA 0.01 0.12 0.63 -0.75 4.58 4.57 2jtqA10 CYS 48 HB2 0.03 -0.01 0.20 -0.04 2.97 3.14 2jtqA10 CYS 48 HB3 0.01 0.16 -0.19 -0.04 2.97 2.92 2jtqA10 ASN 49 H 0.06 0.07 0.20 -0.55 8.53 8.31 2jtqA10 ASN 49 HA 0.10 0.20 0.61 -0.75 4.76 4.91 2jtqA10 ASN 49 HB2 0.05 0.02 0.19 -0.04 2.88 3.10 2jtqA10 ASN 49 HB3 0.04 -0.12 0.20 -0.04 2.79 2.87 2jtqA10 ASN 49 HD21 0.05 -0.02 0.06 -0.04 7.03 7.07 2jtqA10 ASN 49 HD22 0.04 0.10 0.02 -0.04 7.74 7.86 2jtqA10 ALA 50 H 0.06 -0.23 0.02 -0.55 8.40 7.71 2jtqA10 ALA 50 HA 0.06 0.22 0.75 -0.75 4.34 4.61 2jtqA10 ALA 50 HB3 0.04 0.05 -0.07 -0.04 1.41 1.38 2jtqA10 GLY 51 H 0.05 -0.22 0.11 -0.55 8.43 7.83 2jtqA10 GLY 51 HA2 0.06 0.16 0.25 -0.51 4.01 3.97 2jtqA10 GLY 51 HA3 0.04 0.29 0.54 -0.51 4.01 4.37 2jtqA10 ARG 52 H 0.03 0.14 0.14 -0.55 8.46 8.22 2jtqA10 ARG 52 HA 0.02 0.20 0.33 -0.75 4.34 4.13 2jtqA10 ARG 52 HB2 0.01 0.12 0.07 -0.04 1.90 2.06 2jtqA10 ARG 52 HB3 0.02 0.11 0.13 -0.04 1.80 2.01 2jtqA10 ARG 52 HG2 0.02 -0.10 0.16 -0.04 1.67 1.71 2jtqA10 ARG 52 HG3 0.02 -0.12 0.12 -0.04 1.67 1.64 2jtqA10 ARG 52 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 2jtqA10 ARG 52 HD3 0.01 0.09 0.04 -0.04 3.22 3.32 2jtqA10 GLN 53 H 0.02 -0.06 -0.05 -0.55 8.47 7.83 2jtqA10 GLN 53 HA 0.00 0.21 0.40 -0.75 4.36 4.22 2jtqA10 GLN 53 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2jtqA10 GLN 53 HB3 0.01 -0.08 0.04 -0.04 2.02 1.95 2jtqA10 GLN 53 HG2 -0.01 0.07 -0.00 -0.04 2.40 2.41 2jtqA10 GLN 53 HG3 -0.01 0.07 0.09 -0.04 2.39 2.50 2jtqA10 GLN 53 HE21 -0.02 0.50 0.22 -0.04 6.97 7.63 2jtqA10 GLN 53 HE22 -0.01 -0.06 0.12 -0.04 7.69 7.70 2jtqA10 SER 54 H 0.03 -0.05 -0.24 -0.55 8.46 7.65 2jtqA10 SER 54 HA -0.00 0.11 0.39 -0.75 4.49 4.23 2jtqA10 SER 54 HB2 0.05 0.14 -0.29 -0.04 3.95 3.81 2jtqA10 SER 54 HB3 0.05 -0.13 -0.34 -0.04 3.93 3.46 2jtqA10 GLY 55 H 0.02 0.44 -0.25 -0.55 8.43 8.09 2jtqA10 GLY 55 HA2 0.01 0.07 0.47 -0.51 4.01 4.04 2jtqA10 GLY 55 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 2jtqA10 GLN 56 H 0.00 0.33 -0.10 -0.55 8.47 8.16 2jtqA10 GLN 56 HA -0.00 0.06 0.43 -0.75 4.36 4.09 2jtqA10 GLN 56 HB2 -0.00 0.05 0.22 -0.04 2.15 2.37 2jtqA10 GLN 56 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 2jtqA10 GLN 56 HG2 0.00 0.00 0.09 -0.04 2.40 2.45 2jtqA10 GLN 56 HG3 -0.00 -0.03 0.07 -0.04 2.39 2.39 2jtqA10 GLN 56 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2jtqA10 GLN 56 HE22 -0.00 0.04 0.02 -0.04 7.69 7.70 2jtqA10 ALA 57 H -0.01 0.48 -0.13 -0.55 8.40 8.20 2jtqA10 ALA 57 HA -0.03 0.02 0.40 -0.75 4.34 3.98 2jtqA10 ALA 57 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2jtqA10 LYS 58 H -0.01 0.56 -0.21 -0.55 8.42 8.20 2jtqA10 LYS 58 HA -0.03 0.04 0.41 -0.75 4.32 3.99 2jtqA10 LYS 58 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.83 2jtqA10 LYS 58 HB3 -0.01 0.10 0.17 -0.04 1.79 2.01 2jtqA10 LYS 58 HG2 -0.01 0.02 -0.25 -0.04 1.46 1.18 2jtqA10 LYS 58 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 2jtqA10 LYS 58 HD2 -0.02 -0.08 -0.24 -0.04 1.69 1.30 2jtqA10 LYS 58 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 2jtqA10 LYS 58 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2jtqA10 LYS 58 HE3 -0.02 0.08 -0.11 -0.04 2.99 2.90 2jtqA10 GLU 59 H -0.01 0.40 -0.18 -0.55 8.60 8.26 2jtqA10 GLU 59 HA -0.00 0.05 0.39 -0.75 4.29 3.98 2jtqA10 GLU 59 HB2 -0.00 0.08 0.21 -0.04 2.09 2.34 2jtqA10 GLU 59 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 2jtqA10 GLU 59 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2jtqA10 GLU 59 HG3 -0.00 0.13 0.06 -0.04 2.34 2.49 2jtqA10 ILE 60 H -0.01 0.60 -0.02 -0.55 8.25 8.27 2jtqA10 ILE 60 HA 0.00 0.01 0.37 -0.75 4.18 3.80 2jtqA10 ILE 60 HB -0.02 0.05 0.19 -0.04 1.89 2.08 2jtqA10 ILE 60 HG12 -0.00 -0.01 0.03 -0.04 1.49 1.46 2jtqA10 ILE 60 HG13 -0.01 0.03 0.07 -0.04 1.21 1.26 2jtqA10 ILE 60 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2jtqA10 ILE 60 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.68 2jtqA10 LEU 61 H -0.03 0.67 -0.10 -0.55 8.37 8.37 2jtqA10 LEU 61 HA 0.02 0.03 0.38 -0.75 4.35 4.02 2jtqA10 LEU 61 HB2 -0.06 0.08 0.12 -0.04 1.64 1.74 2jtqA10 LEU 61 HB3 -0.16 0.01 0.04 -0.04 1.64 1.49 2jtqA10 LEU 61 HG -0.11 0.07 0.05 -0.04 1.64 1.61 2jtqA10 LEU 61 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.56 2jtqA10 LEU 61 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.47 2jtqA10 SER 62 H 0.02 0.44 -0.26 -0.55 8.46 8.10 2jtqA10 SER 62 HA 0.06 0.15 0.52 -0.75 4.49 4.46 2jtqA10 SER 62 HB2 0.01 0.07 0.19 -0.04 3.95 4.18 2jtqA10 SER 62 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 2jtqA10 GLU 63 H 0.02 0.54 -0.06 -0.55 8.60 8.56 2jtqA10 GLU 63 HA 0.02 0.03 0.45 -0.75 4.29 4.03 2jtqA10 GLU 63 HB2 0.02 0.09 0.18 -0.04 2.09 2.34 2jtqA10 GLU 63 HB3 0.02 -0.05 0.06 -0.04 1.99 1.97 2jtqA10 GLU 63 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2jtqA10 GLU 63 HG3 0.01 0.11 0.05 -0.04 2.34 2.47 2jtqA10 MET 64 H 0.07 0.46 -0.15 -0.55 8.47 8.31 2jtqA10 MET 64 HA 0.06 0.01 0.50 -0.75 4.52 4.34 2jtqA10 MET 64 HB2 0.23 0.05 0.14 -0.04 2.15 2.53 2jtqA10 MET 64 HB3 0.26 -0.03 0.10 -0.04 2.03 2.32 2jtqA10 MET 64 HG2 0.05 0.07 0.04 -0.04 2.63 2.75 2jtqA10 MET 64 HG3 0.06 -0.09 -0.02 -0.04 2.56 2.47 2jtqA10 MET 64 HE3 0.10 -0.00 0.09 -0.04 2.10 2.24 2jtqA10 GLY 65 H 0.07 0.32 -0.76 -0.55 8.43 7.52 2jtqA10 GLY 65 HA2 0.01 0.07 0.21 -0.51 4.01 3.79 2jtqA10 GLY 65 HA3 -0.03 0.00 0.33 -0.51 4.01 3.81 2jtqA10 TYR 66 H 0.24 0.45 -0.06 -0.55 8.29 8.36 2jtqA10 TYR 66 HA 0.02 0.06 0.71 -0.75 4.56 4.59 2jtqA10 TYR 66 HB2 0.00 0.00 -0.02 -0.04 3.06 3.01 2jtqA10 TYR 66 HB3 0.02 0.09 -0.04 -0.04 2.98 3.02 2jtqA10 TYR 66 HD2 0.02 0.11 -0.02 -0.04 7.15 7.22 2jtqA10 TYR 66 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 2jtqA10 THR 67 H -0.00 0.31 0.17 -0.55 8.28 8.21 2jtqA10 THR 67 HA -0.04 0.05 0.26 -0.75 4.39 3.91 2jtqA10 THR 67 HB -0.04 -0.07 0.09 -0.04 4.32 4.25 2jtqA10 THR 67 HG23 -0.04 0.03 0.02 -0.04 1.22 1.20 2jtqA10 HIS 68 H 0.18 0.27 -0.29 -0.55 8.41 8.02 2jtqA10 HIS 68 HA 0.00 0.09 0.67 -0.75 4.63 4.63 2jtqA10 HIS 68 HB2 0.01 0.13 -0.27 -0.04 3.26 3.09 2jtqA10 HIS 68 HB3 -0.02 -0.09 -0.06 -0.04 3.20 2.98 2jtqA10 HIS 68 HD2 -0.01 -0.08 -0.19 -0.04 6.97 6.65 2jtqA10 HIS 68 HE1 -0.02 -0.07 0.00 -0.04 7.75 7.62 2jtqA10 VAL 69 H 0.03 0.34 0.13 -0.55 8.24 8.19 2jtqA10 VAL 69 HA 0.00 0.16 0.70 -0.75 4.13 4.24 2jtqA10 VAL 69 HB 0.00 -0.02 -0.02 -0.04 2.12 2.04 2jtqA10 VAL 69 HG13 -0.04 -0.00 0.05 -0.04 0.97 0.94 2jtqA10 VAL 69 HG23 0.07 0.02 -0.29 -0.04 0.95 0.70 2jtqA10 GLU 70 H -0.08 0.74 0.35 -0.55 8.60 9.06 2jtqA10 GLU 70 HA -0.05 0.14 0.58 -0.75 4.29 4.20 2jtqA10 GLU 70 HB2 -0.12 0.04 -0.20 -0.04 2.09 1.77 2jtqA10 GLU 70 HB3 -0.22 -0.05 -0.11 -0.04 1.99 1.57 2jtqA10 GLU 70 HG2 -0.08 -0.07 0.10 -0.04 2.34 2.25 2jtqA10 GLU 70 HG3 -0.06 0.07 0.13 -0.04 2.34 2.44 2jtqA10 ASN 71 H -0.05 0.29 0.18 -0.55 8.53 8.40 2jtqA10 ASN 71 HA -0.02 0.22 0.99 -0.75 4.76 5.20 2jtqA10 ASN 71 HB2 -0.01 0.07 -0.04 -0.04 2.88 2.85 2jtqA10 ASN 71 HB3 -0.01 0.03 0.11 -0.04 2.79 2.89 2jtqA10 ASN 71 HD21 0.01 0.27 -0.33 -0.04 7.03 6.94 2jtqA10 ASN 71 HD22 0.03 -0.21 -0.32 -0.04 7.74 7.21 2jtqA10 ALA 72 H 0.06 0.70 0.19 -0.55 8.40 8.80 2jtqA10 ALA 72 HA 0.05 0.23 0.77 -0.75 4.34 4.63 2jtqA10 ALA 72 HB3 0.16 0.02 -0.10 -0.04 1.41 1.44 2jtqA10 GLY 73 H 0.07 0.09 -0.14 -0.55 8.43 7.91 2jtqA10 GLY 73 HA2 0.06 -0.06 0.34 -0.51 4.01 3.85 2jtqA10 GLY 73 HA3 0.07 0.17 0.44 -0.51 4.01 4.17 2jtqA10 GLY 74 H 0.09 0.44 0.31 -0.55 8.43 8.72 2jtqA10 GLY 74 HA2 0.26 -0.14 0.54 -0.51 4.01 4.16 2jtqA10 GLY 74 HA3 0.13 -0.10 -0.42 -0.51 4.01 3.11 2jtqA10 LEU 75 H 0.23 0.58 0.23 -0.55 8.37 8.87 2jtqA10 LEU 75 HA -0.09 0.05 0.19 -0.75 4.35 3.74 2jtqA10 LEU 75 HB2 0.32 -0.05 0.08 -0.04 1.64 1.95 2jtqA10 LEU 75 HB3 0.13 0.01 0.06 -0.04 1.64 1.80 2jtqA10 LEU 75 HG 0.03 0.10 -0.11 -0.04 1.64 1.62 2jtqA10 LEU 75 HD13 -0.17 0.00 -0.12 -0.04 0.93 0.60 2jtqA10 LEU 75 HD23 0.22 -0.03 -0.29 -0.04 0.89 0.75 2jtqA10 LYS 76 H 0.06 0.14 -0.23 -0.55 8.42 7.83 2jtqA10 LYS 76 HA 0.01 0.12 0.55 -0.75 4.32 4.25 2jtqA10 LYS 76 HB2 0.03 -0.06 0.11 -0.04 1.87 1.91 2jtqA10 LYS 76 HB3 0.02 0.03 0.02 -0.04 1.79 1.81 2jtqA10 LYS 76 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 2jtqA10 LYS 76 HG3 0.04 -0.02 0.10 -0.04 1.46 1.54 2jtqA10 LYS 76 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 2jtqA10 LYS 76 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2jtqA10 LYS 76 HE2 0.02 0.04 0.00 -0.04 2.99 3.02 2jtqA10 LYS 76 HE3 0.04 -0.03 0.02 -0.04 2.99 2.97 2jtqA10 ASP 77 H 0.02 0.21 -0.07 -0.55 8.40 8.01 2jtqA10 ASP 77 HA 0.01 0.09 0.54 -0.75 4.63 4.51 2jtqA10 ASP 77 HB2 0.03 -0.08 0.13 -0.04 2.71 2.74 2jtqA10 ASP 77 HB3 0.03 0.05 0.21 -0.04 2.70 2.94 2jtqA10 ILE 78 H -0.03 0.20 -0.06 -0.55 8.25 7.82 2jtqA10 ILE 78 HA -0.04 -0.01 0.42 -0.75 4.18 3.80 2jtqA10 ILE 78 HB -0.20 0.01 0.02 -0.04 1.89 1.68 2jtqA10 ILE 78 HG12 0.04 0.01 -0.04 -0.04 1.49 1.47 2jtqA10 ILE 78 HG13 -0.01 0.12 -0.02 -0.04 1.21 1.25 2jtqA10 ILE 78 HG23 -0.35 -0.02 -0.13 -0.04 0.93 0.39 2jtqA10 ILE 78 HD13 -0.33 -0.05 -0.25 -0.04 0.88 0.20 2jtqA10 ALA 79 H -0.07 0.09 0.13 -0.55 8.40 8.01 2jtqA10 ALA 79 HA -0.07 0.25 0.75 -0.75 4.34 4.52 2jtqA10 ALA 79 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 2jtqA10 MET 80 H -0.18 0.03 -0.18 -0.55 8.47 7.59 2jtqA10 MET 80 HA -0.14 0.11 0.62 -0.75 4.52 4.36 2jtqA10 MET 80 HB2 -0.39 -0.07 -0.04 -0.04 2.15 1.61 2jtqA10 MET 80 HB3 -0.32 0.08 0.02 -0.04 2.03 1.77 2jtqA10 MET 80 HG2 -0.21 0.06 0.02 -0.04 2.63 2.45 2jtqA10 MET 80 HG3 -0.26 -0.11 -0.00 -0.04 2.56 2.14 2jtqA10 MET 80 HE3 -0.47 0.02 -0.07 -0.04 2.10 1.54 2jtqA10 PRO 81 HA -0.07 0.06 0.42 -0.51 4.44 4.34 2jtqA10 PRO 81 HB2 -0.09 -0.01 0.04 -0.04 2.28 2.17 2jtqA10 PRO 81 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 2jtqA10 PRO 81 HG2 -0.07 0.05 0.08 -0.04 2.03 2.05 2jtqA10 PRO 81 HG3 -0.06 0.05 0.10 -0.04 2.03 2.08 2jtqA10 PRO 81 HD2 -0.15 0.07 0.17 -0.04 3.68 3.73 2jtqA10 PRO 81 HD3 -0.10 0.15 0.21 -0.04 3.65 3.88 2jtqA10 LYS 82 H -0.05 0.13 0.20 -0.55 8.42 8.14 2jtqA10 LYS 82 HA -0.06 0.21 0.92 -0.75 4.32 4.64 2jtqA10 LYS 82 HB2 -0.02 -0.06 -0.03 -0.04 1.87 1.72 2jtqA10 LYS 82 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 2jtqA10 LYS 82 HG2 -0.06 0.05 -0.07 -0.04 1.46 1.33 2jtqA10 LYS 82 HG3 -0.03 -0.03 -0.05 -0.04 1.46 1.31 2jtqA10 LYS 82 HD2 -0.04 -0.11 -0.20 -0.04 1.69 1.31 2jtqA10 LYS 82 HD3 -0.11 0.01 -0.35 -0.04 1.68 1.19 2jtqA10 LYS 82 HE2 -0.14 -0.18 -0.16 -0.04 2.99 2.47 2jtqA10 LYS 82 HE3 -0.10 0.13 -0.15 -0.04 2.99 2.83 2jtqA10 VAL 83 H 0.03 0.65 0.33 -0.55 8.24 8.70 2jtqA10 VAL 83 HA 0.01 0.11 0.65 -0.75 4.13 4.14 2jtqA10 VAL 83 HB 0.10 -0.02 -0.08 -0.04 2.12 2.08 2jtqA10 VAL 83 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 2jtqA10 VAL 83 HG23 0.03 0.00 -0.24 -0.04 0.95 0.70 2jtqA10 LYS 84 H -0.00 0.24 0.13 -0.55 8.42 8.24 2jtqA10 LYS 84 HA -0.01 0.18 0.49 -0.75 4.32 4.23 2jtqA10 LYS 84 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.74 2jtqA10 LYS 84 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.85 2jtqA10 LYS 84 HG2 0.01 0.12 0.08 -0.04 1.46 1.63 2jtqA10 LYS 84 HG3 0.00 -0.12 -0.48 -0.04 1.46 0.82 2jtqA10 LYS 84 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2jtqA10 LYS 84 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2jtqA10 LYS 84 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2jtqA10 LYS 84 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 2jtqA10 GLY 85 H -0.03 0.25 0.05 -0.55 8.43 8.15 2jtqA10 GLY 85 HA2 -0.03 0.06 0.34 -0.51 4.01 3.87 2jtqA10 GLY 85 HA3 -0.06 0.15 0.19 -0.51 4.01 3.77