============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 30 0.900 -5.131 7.713 9.217 -99.200 -91.000 TRP 31 1.040 -4.484 0.362 12.504 -99.200 -91.000 TRP6 31 1.020 -3.730 1.292 14.534 -99.200 -91.000 PHE 38 1.000 2.514 -2.792 9.259 -99.200 -91.000 TYR 40 0.840 2.737 -5.894 -1.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA17 MET 1 HA -0.18 -0.06 0.19 -0.75 4.52 3.72 2jxhA17 MET 1 HB2 -0.43 -0.03 -0.10 -0.04 2.15 1.55 2jxhA17 MET 1 HB3 -0.52 0.03 0.02 -0.04 2.03 1.52 2jxhA17 MET 1 HG2 -0.37 -0.04 0.05 -0.04 2.63 2.23 2jxhA17 MET 1 HG3 -0.84 0.00 -0.03 -0.04 2.56 1.65 2jxhA17 MET 1 HE3 -0.19 0.00 -0.01 -0.04 2.10 1.86 2jxhA17 ALA 2 H -0.12 0.13 -0.00 -0.55 8.40 7.85 2jxhA17 ALA 2 HA -0.09 0.18 0.60 -0.75 4.34 4.28 2jxhA17 ALA 2 HB3 -0.06 0.00 0.12 -0.04 1.41 1.43 2jxhA17 THR 3 H -0.17 0.49 -0.39 -0.55 8.28 7.67 2jxhA17 THR 3 HA -0.11 0.01 0.35 -0.75 4.39 3.89 2jxhA17 THR 3 HB -0.17 -0.02 -0.03 -0.04 4.32 4.06 2jxhA17 THR 3 HG23 -0.23 -0.01 -0.04 -0.04 1.22 0.90 2jxhA17 THR 4 H -0.06 0.20 0.28 -0.55 8.28 8.15 2jxhA17 THR 4 HA -0.04 0.17 0.92 -0.75 4.39 4.68 2jxhA17 THR 4 HB -0.02 0.02 -0.04 -0.04 4.32 4.23 2jxhA17 THR 4 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.05 2jxhA17 THR 5 H -0.02 0.14 0.11 -0.55 8.28 7.96 2jxhA17 THR 5 HA -0.02 0.05 0.49 -0.75 4.39 4.16 2jxhA17 THR 5 HB 0.01 -0.01 0.16 -0.04 4.32 4.43 2jxhA17 THR 5 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 2jxhA17 LEU 6 H -0.01 0.21 0.26 -0.55 8.37 8.28 2jxhA17 LEU 6 HA -0.00 0.16 0.85 -0.75 4.35 4.60 2jxhA17 LEU 6 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.58 2jxhA17 LEU 6 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.64 2jxhA17 LEU 6 HG -0.01 0.17 -0.28 -0.04 1.64 1.47 2jxhA17 LEU 6 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2jxhA17 LEU 6 HD23 -0.01 0.06 -0.21 -0.04 0.89 0.70 2jxhA17 GLY 7 H -0.00 0.13 0.12 -0.55 8.43 8.13 2jxhA17 GLY 7 HA2 0.00 0.05 0.56 -0.51 4.01 4.11 2jxhA17 GLY 7 HA3 0.00 0.02 0.34 -0.51 4.01 3.85 2jxhA17 VAL 8 H -0.00 0.19 0.25 -0.55 8.24 8.13 2jxhA17 VAL 8 HA -0.00 0.19 0.84 -0.75 4.13 4.40 2jxhA17 VAL 8 HB -0.01 -0.00 -0.01 -0.04 2.12 2.06 2jxhA17 VAL 8 HG13 -0.01 0.03 -0.00 -0.04 0.97 0.94 2jxhA17 VAL 8 HG23 -0.00 0.03 -0.27 -0.04 0.95 0.67 2jxhA17 LYS 9 H -0.01 0.19 0.13 -0.55 8.42 8.17 2jxhA17 LYS 9 HA -0.01 0.17 0.94 -0.75 4.32 4.66 2jxhA17 LYS 9 HB2 -0.02 0.00 0.11 -0.04 1.87 1.93 2jxhA17 LYS 9 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.73 2jxhA17 LYS 9 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2jxhA17 LYS 9 HG3 -0.01 0.05 -0.14 -0.04 1.46 1.33 2jxhA17 LYS 9 HD2 -0.01 -0.19 -0.12 -0.04 1.69 1.33 2jxhA17 LYS 9 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 2jxhA17 LYS 9 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2jxhA17 LYS 9 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 2jxhA17 LEU 10 H -0.01 0.28 0.14 -0.55 8.37 8.24 2jxhA17 LEU 10 HA -0.01 0.11 0.78 -0.75 4.35 4.47 2jxhA17 LEU 10 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.59 2jxhA17 LEU 10 HB3 -0.00 0.02 -0.08 -0.04 1.64 1.55 2jxhA17 LEU 10 HG -0.01 0.10 -0.37 -0.04 1.64 1.32 2jxhA17 LEU 10 HD13 0.00 0.00 -0.11 -0.04 0.93 0.79 2jxhA17 LEU 10 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 2jxhA17 ASP 11 H -0.01 0.13 0.13 -0.55 8.40 8.10 2jxhA17 ASP 11 HA -0.00 0.21 0.70 -0.75 4.63 4.78 2jxhA17 ASP 11 HB2 -0.01 -0.24 0.07 -0.04 2.71 2.49 2jxhA17 ASP 11 HB3 -0.01 0.05 0.15 -0.04 2.70 2.86 2jxhA17 ASP 12 H -0.00 0.21 0.18 -0.55 8.40 8.24 2jxhA17 ASP 12 HA 0.00 0.11 0.46 -0.75 4.63 4.45 2jxhA17 ASP 12 HB2 0.00 0.01 0.20 -0.04 2.71 2.88 2jxhA17 ASP 12 HB3 0.00 0.03 0.01 -0.04 2.70 2.71 2jxhA17 PRO 13 HA 0.00 0.11 0.39 -0.51 4.44 4.43 2jxhA17 PRO 13 HB2 -0.00 0.08 -0.07 -0.04 2.28 2.25 2jxhA17 PRO 13 HB3 -0.00 0.09 0.08 -0.04 2.02 2.15 2jxhA17 PRO 13 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.99 2jxhA17 PRO 13 HG3 -0.00 0.13 0.06 -0.04 2.03 2.17 2jxhA17 PRO 13 HD2 -0.00 -0.08 0.13 -0.04 3.68 3.68 2jxhA17 PRO 13 HD3 -0.00 0.20 0.13 -0.04 3.65 3.94 2jxhA17 THR 14 H -0.00 0.07 -0.43 -0.55 8.28 7.37 2jxhA17 THR 14 HA -0.01 0.12 0.51 -0.75 4.39 4.26 2jxhA17 THR 14 HB -0.02 0.09 0.08 -0.04 4.32 4.42 2jxhA17 THR 14 HG23 -0.02 -0.02 0.04 -0.04 1.22 1.19 2jxhA17 ARG 15 H 0.00 0.61 -0.17 -0.55 8.46 8.35 2jxhA17 ARG 15 HA 0.01 0.03 0.34 -0.75 4.34 3.97 2jxhA17 ARG 15 HB2 0.01 0.05 0.05 -0.04 1.90 1.96 2jxhA17 ARG 15 HB3 0.01 0.14 0.20 -0.04 1.80 2.11 2jxhA17 ARG 15 HG2 0.02 0.00 -0.03 -0.04 1.67 1.62 2jxhA17 ARG 15 HG3 0.02 -0.03 -0.14 -0.04 1.67 1.48 2jxhA17 ARG 15 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2jxhA17 ARG 15 HD3 0.02 0.02 -0.04 -0.04 3.22 3.19 2jxhA17 GLU 16 H 0.01 0.52 -0.11 -0.55 8.60 8.46 2jxhA17 GLU 16 HA 0.01 0.06 0.50 -0.75 4.29 4.10 2jxhA17 GLU 16 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 2jxhA17 GLU 16 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 2jxhA17 GLU 16 HG2 0.01 0.13 0.06 -0.04 2.34 2.49 2jxhA17 GLU 16 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.29 2jxhA17 ARG 17 H 0.00 0.57 -0.17 -0.55 8.46 8.31 2jxhA17 ARG 17 HA 0.00 0.02 0.49 -0.75 4.34 4.11 2jxhA17 ARG 17 HB2 -0.00 0.13 0.16 -0.04 1.90 2.14 2jxhA17 ARG 17 HB3 -0.00 0.03 0.11 -0.04 1.80 1.90 2jxhA17 ARG 17 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.58 2jxhA17 ARG 17 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 2jxhA17 ARG 17 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2jxhA17 ARG 17 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 2jxhA17 LEU 18 H 0.01 0.73 -0.24 -0.55 8.37 8.32 2jxhA17 LEU 18 HA 0.01 0.03 0.49 -0.75 4.35 4.12 2jxhA17 LEU 18 HB2 0.01 0.17 0.20 -0.04 1.64 1.97 2jxhA17 LEU 18 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 2jxhA17 LEU 18 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 2jxhA17 LEU 18 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 2jxhA17 LEU 18 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2jxhA17 LYS 19 H 0.02 0.36 -0.38 -0.55 8.42 7.86 2jxhA17 LYS 19 HA 0.03 -0.01 0.50 -0.75 4.32 4.08 2jxhA17 LYS 19 HB2 0.02 0.01 0.20 -0.04 1.87 2.06 2jxhA17 LYS 19 HB3 0.02 0.22 0.18 -0.04 1.79 2.17 2jxhA17 LYS 19 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 2jxhA17 LYS 19 HG3 0.03 -0.06 0.09 -0.04 1.46 1.48 2jxhA17 LYS 19 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2jxhA17 LYS 19 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2jxhA17 LYS 19 HE2 0.02 0.02 0.06 -0.04 2.99 3.05 2jxhA17 LYS 19 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2jxhA17 ALA 20 H 0.01 0.39 -0.19 -0.55 8.40 8.07 2jxhA17 ALA 20 HA 0.01 0.03 0.48 -0.75 4.34 4.11 2jxhA17 ALA 20 HB3 0.01 0.05 0.13 -0.04 1.41 1.55 2jxhA17 ALA 21 H 0.01 0.54 -0.18 -0.55 8.40 8.22 2jxhA17 ALA 21 HA 0.01 0.04 0.48 -0.75 4.34 4.12 2jxhA17 ALA 21 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2jxhA17 ALA 22 H 0.03 0.62 -0.25 -0.55 8.40 8.24 2jxhA17 ALA 22 HA 0.05 -0.04 0.38 -0.75 4.34 3.98 2jxhA17 ALA 22 HB3 0.05 0.12 0.01 -0.04 1.41 1.55 2jxhA17 GLN 23 H 0.02 0.54 -0.19 -0.55 8.47 8.28 2jxhA17 GLN 23 HA 0.00 0.00 0.42 -0.75 4.36 4.04 2jxhA17 GLN 23 HB2 0.01 0.18 0.21 -0.04 2.15 2.50 2jxhA17 GLN 23 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 2jxhA17 GLN 23 HG2 0.01 0.27 0.12 -0.04 2.40 2.76 2jxhA17 GLN 23 HG3 0.01 -0.08 0.01 -0.04 2.39 2.29 2jxhA17 GLN 23 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 2jxhA17 GLN 23 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.59 2jxhA17 SER 24 H 0.01 0.40 -0.34 -0.55 8.46 7.98 2jxhA17 SER 24 HA 0.00 0.01 0.43 -0.75 4.49 4.18 2jxhA17 SER 24 HB2 0.01 0.19 0.17 -0.04 3.95 4.28 2jxhA17 SER 24 HB3 0.00 -0.06 0.06 -0.04 3.93 3.89 2jxhA17 ILE 25 H 0.01 0.35 -0.36 -0.55 8.25 7.70 2jxhA17 ILE 25 HA 0.01 0.16 0.76 -0.75 4.18 4.35 2jxhA17 ILE 25 HB 0.02 -0.01 -0.02 -0.04 1.89 1.84 2jxhA17 ILE 25 HG12 0.04 -0.02 0.04 -0.04 1.49 1.51 2jxhA17 ILE 25 HG13 0.02 0.02 0.08 -0.04 1.21 1.29 2jxhA17 ILE 25 HG23 0.06 0.03 -0.07 -0.04 0.93 0.91 2jxhA17 ILE 25 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 2jxhA17 ASP 26 H -0.00 0.19 -0.46 -0.55 8.40 7.58 2jxhA17 ASP 26 HA -0.03 0.00 0.32 -0.75 4.63 4.17 2jxhA17 ASP 26 HB2 -0.02 0.02 -0.18 -0.04 2.71 2.48 2jxhA17 ASP 26 HB3 -0.05 0.10 0.20 -0.04 2.70 2.92 2jxhA17 ARG 27 H -0.01 0.80 0.04 -0.55 8.46 8.74 2jxhA17 ARG 27 HA -0.18 0.16 0.85 -0.75 4.34 4.43 2jxhA17 ARG 27 HB2 0.07 0.03 -0.10 -0.04 1.90 1.86 2jxhA17 ARG 27 HB3 0.13 -0.10 -0.10 -0.04 1.80 1.69 2jxhA17 ARG 27 HG2 0.15 -0.03 -0.12 -0.04 1.67 1.62 2jxhA17 ARG 27 HG3 -0.74 -0.08 0.01 -0.04 1.67 0.82 2jxhA17 ARG 27 HD2 -0.21 0.19 -0.23 -0.04 3.22 2.94 2jxhA17 ARG 27 HD3 -0.04 0.14 -0.64 -0.04 3.22 2.64 2jxhA17 THR 28 H -0.04 0.12 0.12 -0.55 8.28 7.92 2jxhA17 THR 28 HA 0.04 0.24 0.60 -0.75 4.39 4.52 2jxhA17 THR 28 HB 0.03 0.08 0.13 -0.04 4.32 4.52 2jxhA17 THR 28 HG23 0.23 -0.08 -0.04 -0.04 1.22 1.29 2jxhA17 PRO 29 HA 0.08 0.13 0.30 -0.51 4.44 4.44 2jxhA17 PRO 29 HB2 0.10 -0.03 0.09 -0.04 2.28 2.39 2jxhA17 PRO 29 HB3 0.07 0.09 0.06 -0.04 2.02 2.19 2jxhA17 PRO 29 HG2 0.05 0.06 0.10 -0.04 2.03 2.21 2jxhA17 PRO 29 HG3 0.05 0.09 0.13 -0.04 2.03 2.26 2jxhA17 PRO 29 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 2jxhA17 PRO 29 HD3 0.05 0.26 0.24 -0.04 3.65 4.16 2jxhA17 HIS 30 H 0.21 0.14 -0.17 -0.55 8.41 8.05 2jxhA17 HIS 30 HA 0.06 0.10 0.40 -0.75 4.63 4.43 2jxhA17 HIS 30 HB2 0.07 0.03 0.09 -0.04 3.26 3.40 2jxhA17 HIS 30 HB3 0.13 -0.03 0.06 -0.04 3.20 3.32 2jxhA17 HIS 30 HD2 0.03 -0.00 0.01 -0.04 6.97 6.96 2jxhA17 HIS 30 HE1 0.00 0.04 -0.04 -0.04 7.75 7.71 2jxhA17 TRP 31 H 0.37 0.08 -0.21 -0.55 7.97 7.66 2jxhA17 TRP 31 HA -0.03 0.08 0.41 -0.75 4.62 4.33 2jxhA17 TRP 31 HB2 0.07 -0.02 0.11 -0.04 3.23 3.34 2jxhA17 TRP 31 HB3 0.05 0.04 0.11 -0.04 3.23 3.39 2jxhA17 TRP 31 HD1 0.05 0.01 -0.36 -0.04 7.22 6.87 2jxhA17 TRP 31 HE1 0.09 0.05 -0.04 -0.04 10.20 10.25 2jxhA17 TRP 31 HE3 0.07 -0.05 0.02 -0.04 7.59 7.58 2jxhA17 TRP 31 HZ2 0.05 0.04 -0.00 -0.04 7.44 7.48 2jxhA17 TRP 31 HZ3 0.04 0.00 0.01 -0.04 7.13 7.14 2jxhA17 TRP 31 HH2 0.02 0.02 0.01 -0.04 7.19 7.21 2jxhA17 LEU 32 H 0.26 0.76 -0.19 -0.55 8.37 8.65 2jxhA17 LEU 32 HA 0.22 0.05 0.35 -0.75 4.35 4.21 2jxhA17 LEU 32 HB2 0.13 0.03 -0.17 -0.04 1.64 1.58 2jxhA17 LEU 32 HB3 0.10 0.07 -0.02 -0.04 1.64 1.74 2jxhA17 LEU 32 HG 0.06 0.06 -0.10 -0.04 1.64 1.61 2jxhA17 LEU 32 HD13 0.04 -0.05 -0.21 -0.04 0.93 0.66 2jxhA17 LEU 32 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.77 2jxhA17 ILE 33 H 0.05 0.55 -0.29 -0.55 8.25 8.01 2jxhA17 ILE 33 HA 0.01 -0.00 0.33 -0.75 4.18 3.76 2jxhA17 ILE 33 HB -0.08 0.21 0.20 -0.04 1.89 2.17 2jxhA17 ILE 33 HG12 0.02 -0.07 0.01 -0.04 1.49 1.41 2jxhA17 ILE 33 HG13 0.04 0.38 0.10 -0.04 1.21 1.69 2jxhA17 ILE 33 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2jxhA17 ILE 33 HD13 0.05 -0.04 -0.07 -0.04 0.88 0.78 2jxhA17 LYS 34 H -0.12 0.43 -0.17 -0.55 8.42 8.00 2jxhA17 LYS 34 HA -0.04 0.03 0.38 -0.75 4.32 3.93 2jxhA17 LYS 34 HB2 -0.15 -0.04 0.05 -0.04 1.87 1.68 2jxhA17 LYS 34 HB3 -0.25 0.01 0.09 -0.04 1.79 1.60 2jxhA17 LYS 34 HG2 -0.35 0.30 0.21 -0.04 1.46 1.58 2jxhA17 LYS 34 HG3 -0.22 -0.02 -0.14 -0.04 1.46 1.03 2jxhA17 LYS 34 HD2 -0.47 -0.01 -0.01 -0.04 1.69 1.16 2jxhA17 LYS 34 HD3 -0.54 -0.03 0.01 -0.04 1.68 1.08 2jxhA17 LYS 34 HE2 -1.44 0.00 0.01 -0.04 2.99 1.53 2jxhA17 LYS 34 HE3 -2.39 -0.06 0.05 -0.04 2.99 0.55 2jxhA17 GLN 35 H 0.02 0.44 -0.33 -0.55 8.47 8.06 2jxhA17 GLN 35 HA 0.05 -0.03 0.54 -0.75 4.36 4.16 2jxhA17 GLN 35 HB2 0.12 0.08 0.16 -0.04 2.15 2.47 2jxhA17 GLN 35 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.93 2jxhA17 GLN 35 HG2 0.32 -0.05 0.00 -0.04 2.40 2.63 2jxhA17 GLN 35 HG3 0.13 0.19 0.02 -0.04 2.39 2.70 2jxhA17 GLN 35 HE21 0.23 -0.01 -0.07 -0.04 6.97 7.08 2jxhA17 GLN 35 HE22 0.23 0.06 -0.10 -0.04 7.69 7.84 2jxhA17 ALA 36 H 0.02 0.98 0.01 -0.55 8.40 8.86 2jxhA17 ALA 36 HA -0.00 0.00 0.22 -0.75 4.34 3.81 2jxhA17 ALA 36 HB3 0.00 0.01 0.06 -0.04 1.41 1.43 2jxhA17 ILE 37 H 0.03 0.39 -0.36 -0.55 8.25 7.76 2jxhA17 ILE 37 HA 0.08 0.13 0.70 -0.75 4.18 4.33 2jxhA17 ILE 37 HB 0.02 -0.01 0.05 -0.04 1.89 1.90 2jxhA17 ILE 37 HG12 0.05 -0.00 -0.03 -0.04 1.49 1.47 2jxhA17 ILE 37 HG13 0.12 -0.01 -0.20 -0.04 1.21 1.08 2jxhA17 ILE 37 HG23 0.06 0.06 0.10 -0.04 0.93 1.11 2jxhA17 ILE 37 HD13 0.05 -0.01 0.02 -0.04 0.88 0.90 2jxhA17 PHE 38 H 0.16 0.57 0.10 -0.55 8.34 8.62 2jxhA17 PHE 38 HA 0.02 0.07 0.53 -0.75 4.62 4.48 2jxhA17 PHE 38 HB2 -0.03 -0.04 0.10 -0.04 3.15 3.14 2jxhA17 PHE 38 HB3 -0.05 0.21 0.21 -0.04 3.06 3.40 2jxhA17 PHE 38 HD2 -0.05 0.04 -0.14 -0.04 7.28 7.08 2jxhA17 PHE 38 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.25 2jxhA17 PHE 38 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 2jxhA17 ASN 39 H -0.47 0.69 0.11 -0.55 8.53 8.32 2jxhA17 ASN 39 HA -0.68 -0.00 0.52 -0.75 4.76 3.84 2jxhA17 ASN 39 HB2 -0.60 -0.09 0.11 -0.04 2.88 2.26 2jxhA17 ASN 39 HB3 -0.21 0.13 -0.12 -0.04 2.79 2.55 2jxhA17 ASN 39 HD21 -0.09 -0.01 -0.07 -0.04 7.03 6.82 2jxhA17 ASN 39 HD22 -0.06 0.02 -0.05 -0.04 7.74 7.61 2jxhA17 TYR 40 H 0.01 0.20 -0.80 -0.55 8.29 7.15 2jxhA17 TYR 40 HA -0.07 0.02 0.54 -0.75 4.56 4.30 2jxhA17 TYR 40 HB2 -0.04 0.13 0.24 -0.04 3.06 3.35 2jxhA17 TYR 40 HB3 -0.04 0.26 0.26 -0.04 2.98 3.43 2jxhA17 TYR 40 HD2 -0.02 0.03 0.05 -0.04 7.15 7.18 2jxhA17 TYR 40 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 2jxhA17 LEU 41 H -0.03 0.31 -0.32 -0.55 8.37 7.78 2jxhA17 LEU 41 HA -0.37 0.04 0.41 -0.75 4.35 3.68 2jxhA17 LEU 41 HB2 0.04 0.22 0.23 -0.04 1.64 2.09 2jxhA17 LEU 41 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 2jxhA17 LEU 41 HG 0.09 0.27 0.15 -0.04 1.64 2.10 2jxhA17 LEU 41 HD13 0.07 -0.03 0.01 -0.04 0.93 0.95 2jxhA17 LEU 41 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.69 2jxhA17 GLU 42 H -0.14 0.55 0.02 -0.55 8.60 8.48 2jxhA17 GLU 42 HA -0.02 -0.01 0.40 -0.75 4.29 3.91 2jxhA17 GLU 42 HB2 -0.11 0.02 0.08 -0.04 2.09 2.05 2jxhA17 GLU 42 HB3 -0.22 0.04 0.14 -0.04 1.99 1.91 2jxhA17 GLU 42 HG2 -0.03 0.04 -0.12 -0.04 2.34 2.19 2jxhA17 GLU 42 HG3 0.05 -0.03 0.04 -0.04 2.34 2.35 2jxhA17 LYS 43 H -0.12 0.72 -0.22 -0.55 8.42 8.24 2jxhA17 LYS 43 HA -0.05 0.00 0.40 -0.75 4.32 3.92 2jxhA17 LYS 43 HB2 -0.05 0.11 0.15 -0.04 1.87 2.03 2jxhA17 LYS 43 HB3 -0.03 -0.06 -0.02 -0.04 1.79 1.64 2jxhA17 LYS 43 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.33 2jxhA17 LYS 43 HG3 -0.07 0.26 0.08 -0.04 1.46 1.68 2jxhA17 LYS 43 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 2jxhA17 LYS 43 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.58 2jxhA17 LYS 43 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.85 2jxhA17 LYS 43 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 2jxhA17 LEU 44 H -0.16 0.34 -0.24 -0.55 8.37 7.77 2jxhA17 LEU 44 HA -0.06 0.07 0.64 -0.75 4.35 4.25 2jxhA17 LEU 44 HB2 -0.11 -0.03 0.08 -0.04 1.64 1.54 2jxhA17 LEU 44 HB3 -0.13 -0.07 0.08 -0.04 1.64 1.48 2jxhA17 LEU 44 HG -0.32 0.16 0.18 -0.04 1.64 1.62 2jxhA17 LEU 44 HD13 -0.17 -0.04 -0.13 -0.04 0.93 0.55 2jxhA17 LEU 44 HD23 -0.66 -0.05 -0.02 -0.04 0.89 0.12 2jxhA17 GLU 45 H -0.09 0.11 -0.63 -0.55 8.60 7.44 2jxhA17 GLU 45 HA -0.03 0.04 0.18 -0.75 4.29 3.73 2jxhA17 GLU 45 HB2 -0.03 0.17 -0.12 -0.04 2.09 2.08 2jxhA17 GLU 45 HB3 -0.02 -0.11 0.06 -0.04 1.99 1.89 2jxhA17 GLU 45 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 2jxhA17 GLU 45 HG3 -0.03 0.18 -0.26 -0.04 2.34 2.19