============================================================================= 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 -4.945 7.259 9.333 -99.200 -91.000 TRP 31 1.040 -3.794 -0.379 12.654 -99.200 -91.000 TRP6 31 1.020 -2.453 0.917 14.095 -99.200 -91.000 PHE 38 1.000 4.080 -3.496 8.803 -99.200 -91.000 TYR 40 0.840 2.719 -5.718 -1.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA7 MET 1 HA -0.44 -0.07 0.16 -0.75 4.52 3.42 2jxhA7 MET 1 HB2 -0.45 0.02 0.06 -0.04 2.15 1.73 2jxhA7 MET 1 HB3 -0.21 0.02 0.14 -0.04 2.03 1.94 2jxhA7 MET 1 HG2 -0.36 -0.05 -0.01 -0.04 2.63 2.17 2jxhA7 MET 1 HG3 -0.69 -0.01 -0.02 -0.04 2.56 1.80 2jxhA7 MET 1 HE3 -0.70 -0.01 -0.04 -0.04 2.10 1.31 2jxhA7 ALA 2 H -0.16 0.15 -0.01 -0.55 8.40 7.84 2jxhA7 ALA 2 HA -0.10 0.23 0.85 -0.75 4.34 4.57 2jxhA7 ALA 2 HB3 -0.06 0.00 0.09 -0.04 1.41 1.40 2jxhA7 THR 3 H -0.17 0.19 -0.45 -0.55 8.28 7.30 2jxhA7 THR 3 HA -0.09 0.00 0.35 -0.75 4.39 3.91 2jxhA7 THR 3 HB -0.10 0.06 -0.03 -0.04 4.32 4.21 2jxhA7 THR 3 HG23 -0.18 0.00 -0.03 -0.04 1.22 0.97 2jxhA7 THR 4 H -0.04 0.11 0.21 -0.55 8.28 8.01 2jxhA7 THR 4 HA -0.02 0.16 0.76 -0.75 4.39 4.54 2jxhA7 THR 4 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 2jxhA7 THR 4 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2jxhA7 THR 5 H 0.00 0.14 0.10 -0.55 8.28 7.97 2jxhA7 THR 5 HA 0.01 0.07 0.52 -0.75 4.39 4.24 2jxhA7 THR 5 HB 0.02 -0.01 0.18 -0.04 4.32 4.46 2jxhA7 THR 5 HG23 0.03 0.00 -0.08 -0.04 1.22 1.14 2jxhA7 LEU 6 H 0.00 0.24 0.27 -0.55 8.37 8.33 2jxhA7 LEU 6 HA 0.00 0.16 0.86 -0.75 4.35 4.62 2jxhA7 LEU 6 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.59 2jxhA7 LEU 6 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 2jxhA7 LEU 6 HG -0.01 0.20 -0.18 -0.04 1.64 1.61 2jxhA7 LEU 6 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 2jxhA7 LEU 6 HD23 -0.00 0.03 -0.29 -0.04 0.89 0.58 2jxhA7 GLY 7 H 0.00 0.12 0.12 -0.55 8.43 8.13 2jxhA7 GLY 7 HA2 0.00 0.06 0.55 -0.51 4.01 4.11 2jxhA7 GLY 7 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2jxhA7 VAL 8 H -0.00 0.20 0.25 -0.55 8.24 8.14 2jxhA7 VAL 8 HA -0.01 0.17 0.77 -0.75 4.13 4.31 2jxhA7 VAL 8 HB -0.00 -0.00 -0.01 -0.04 2.12 2.06 2jxhA7 VAL 8 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.85 2jxhA7 VAL 8 HG23 -0.00 0.02 -0.25 -0.04 0.95 0.68 2jxhA7 LYS 9 H -0.02 0.18 0.12 -0.55 8.42 8.15 2jxhA7 LYS 9 HA -0.01 0.17 0.95 -0.75 4.32 4.67 2jxhA7 LYS 9 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 2jxhA7 LYS 9 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.72 2jxhA7 LYS 9 HG2 -0.01 0.05 -0.18 -0.04 1.46 1.28 2jxhA7 LYS 9 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.37 2jxhA7 LYS 9 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2jxhA7 LYS 9 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2jxhA7 LYS 9 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2jxhA7 LYS 9 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2jxhA7 LEU 10 H -0.01 0.29 0.17 -0.55 8.37 8.28 2jxhA7 LEU 10 HA -0.02 0.10 0.79 -0.75 4.35 4.47 2jxhA7 LEU 10 HB2 -0.01 0.02 0.01 -0.04 1.64 1.63 2jxhA7 LEU 10 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.59 2jxhA7 LEU 10 HG -0.02 0.10 -0.37 -0.04 1.64 1.31 2jxhA7 LEU 10 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 2jxhA7 LEU 10 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2jxhA7 ASP 11 H -0.01 0.08 0.12 -0.55 8.40 8.04 2jxhA7 ASP 11 HA -0.01 0.28 0.84 -0.75 4.63 4.99 2jxhA7 ASP 11 HB2 -0.01 -0.08 0.22 -0.04 2.71 2.81 2jxhA7 ASP 11 HB3 -0.01 0.10 0.07 -0.04 2.70 2.83 2jxhA7 ASP 12 H -0.00 0.18 0.16 -0.55 8.40 8.19 2jxhA7 ASP 12 HA -0.00 0.13 0.48 -0.75 4.63 4.48 2jxhA7 ASP 12 HB2 -0.00 0.01 0.22 -0.04 2.71 2.89 2jxhA7 ASP 12 HB3 -0.00 0.04 0.04 -0.04 2.70 2.73 2jxhA7 PRO 13 HA 0.00 0.11 0.35 -0.51 4.44 4.39 2jxhA7 PRO 13 HB2 -0.00 0.08 -0.05 -0.04 2.28 2.26 2jxhA7 PRO 13 HB3 -0.00 0.09 0.09 -0.04 2.02 2.15 2jxhA7 PRO 13 HG2 -0.01 0.01 0.03 -0.04 2.03 2.03 2jxhA7 PRO 13 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 2jxhA7 PRO 13 HD2 -0.00 -0.06 0.16 -0.04 3.68 3.73 2jxhA7 PRO 13 HD3 -0.00 0.19 0.17 -0.04 3.65 3.96 2jxhA7 THR 14 H -0.01 0.07 -0.45 -0.55 8.28 7.34 2jxhA7 THR 14 HA -0.01 0.13 0.43 -0.75 4.39 4.19 2jxhA7 THR 14 HB -0.02 0.10 0.02 -0.04 4.32 4.38 2jxhA7 THR 14 HG23 -0.02 0.01 0.03 -0.04 1.22 1.20 2jxhA7 ARG 15 H -0.00 0.46 -0.15 -0.55 8.46 8.22 2jxhA7 ARG 15 HA 0.01 0.06 0.37 -0.75 4.34 4.02 2jxhA7 ARG 15 HB2 0.00 0.06 0.08 -0.04 1.90 2.00 2jxhA7 ARG 15 HB3 0.00 0.08 0.11 -0.04 1.80 1.95 2jxhA7 ARG 15 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.50 2jxhA7 ARG 15 HG3 0.02 -0.02 0.03 -0.04 1.67 1.65 2jxhA7 ARG 15 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 2jxhA7 ARG 15 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2jxhA7 GLU 16 H 0.00 0.43 -0.18 -0.55 8.60 8.31 2jxhA7 GLU 16 HA 0.01 0.05 0.49 -0.75 4.29 4.08 2jxhA7 GLU 16 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 2jxhA7 GLU 16 HB3 0.01 -0.00 0.03 -0.04 1.99 1.98 2jxhA7 GLU 16 HG2 0.00 0.16 0.06 -0.04 2.34 2.53 2jxhA7 GLU 16 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 2jxhA7 ARG 17 H 0.00 0.56 -0.23 -0.55 8.46 8.24 2jxhA7 ARG 17 HA 0.01 0.00 0.47 -0.75 4.34 4.07 2jxhA7 ARG 17 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 2jxhA7 ARG 17 HB3 -0.00 0.11 0.22 -0.04 1.80 2.09 2jxhA7 ARG 17 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2jxhA7 ARG 17 HG3 0.00 -0.02 -0.15 -0.04 1.67 1.46 2jxhA7 ARG 17 HD2 0.01 -0.06 0.11 -0.04 3.22 3.24 2jxhA7 ARG 17 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 2jxhA7 LEU 18 H 0.01 0.54 -0.28 -0.55 8.37 8.09 2jxhA7 LEU 18 HA 0.02 0.03 0.44 -0.75 4.35 4.08 2jxhA7 LEU 18 HB2 0.02 0.16 0.23 -0.04 1.64 2.00 2jxhA7 LEU 18 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.53 2jxhA7 LEU 18 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 2jxhA7 LEU 18 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 2jxhA7 LEU 18 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2jxhA7 LYS 19 H 0.02 0.42 -0.25 -0.55 8.42 8.06 2jxhA7 LYS 19 HA 0.04 -0.02 0.48 -0.75 4.32 4.07 2jxhA7 LYS 19 HB2 0.03 -0.03 0.17 -0.04 1.87 2.00 2jxhA7 LYS 19 HB3 0.02 0.22 0.20 -0.04 1.79 2.18 2jxhA7 LYS 19 HG2 0.02 0.01 -0.16 -0.04 1.46 1.29 2jxhA7 LYS 19 HG3 0.03 -0.05 0.10 -0.04 1.46 1.50 2jxhA7 LYS 19 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2jxhA7 LYS 19 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 2jxhA7 LYS 19 HE2 0.01 -0.00 0.00 -0.04 2.99 2.97 2jxhA7 LYS 19 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2jxhA7 ALA 20 H 0.02 0.40 -0.21 -0.55 8.40 8.06 2jxhA7 ALA 20 HA 0.02 0.02 0.43 -0.75 4.34 4.06 2jxhA7 ALA 20 HB3 0.01 0.05 0.13 -0.04 1.41 1.55 2jxhA7 ALA 21 H 0.02 0.63 -0.11 -0.55 8.40 8.39 2jxhA7 ALA 21 HA 0.02 0.04 0.48 -0.75 4.34 4.13 2jxhA7 ALA 21 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2jxhA7 ALA 22 H 0.04 0.69 -0.18 -0.55 8.40 8.40 2jxhA7 ALA 22 HA 0.08 -0.03 0.37 -0.75 4.34 4.01 2jxhA7 ALA 22 HB3 0.08 0.05 -0.06 -0.04 1.41 1.44 2jxhA7 GLN 23 H 0.03 0.58 -0.21 -0.55 8.47 8.33 2jxhA7 GLN 23 HA 0.02 -0.01 0.44 -0.75 4.36 4.06 2jxhA7 GLN 23 HB2 0.02 0.16 0.23 -0.04 2.15 2.51 2jxhA7 GLN 23 HB3 0.02 -0.05 0.04 -0.04 2.02 1.98 2jxhA7 GLN 23 HG2 0.03 0.29 0.09 -0.04 2.40 2.77 2jxhA7 GLN 23 HG3 0.02 -0.09 -0.02 -0.04 2.39 2.26 2jxhA7 GLN 23 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 2jxhA7 GLN 23 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2jxhA7 SER 24 H 0.03 0.50 -0.19 -0.55 8.46 8.25 2jxhA7 SER 24 HA 0.02 0.02 0.46 -0.75 4.49 4.23 2jxhA7 SER 24 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 2jxhA7 SER 24 HB3 0.02 0.01 0.14 -0.04 3.93 4.05 2jxhA7 ILE 25 H 0.04 0.30 -0.54 -0.55 8.25 7.49 2jxhA7 ILE 25 HA 0.03 0.16 0.84 -0.75 4.18 4.46 2jxhA7 ILE 25 HB 0.05 -0.01 -0.03 -0.04 1.89 1.86 2jxhA7 ILE 25 HG12 0.07 -0.01 0.05 -0.04 1.49 1.56 2jxhA7 ILE 25 HG13 0.05 0.02 0.08 -0.04 1.21 1.31 2jxhA7 ILE 25 HG23 0.09 -0.00 -0.07 -0.04 0.93 0.91 2jxhA7 ILE 25 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.86 2jxhA7 ASP 26 H 0.03 0.18 -0.41 -0.55 8.40 7.65 2jxhA7 ASP 26 HA 0.01 0.00 0.36 -0.75 4.63 4.26 2jxhA7 ASP 26 HB2 0.00 0.02 -0.16 -0.04 2.71 2.53 2jxhA7 ASP 26 HB3 -0.00 0.09 0.18 -0.04 2.70 2.92 2jxhA7 ARG 27 H 0.05 0.85 0.05 -0.55 8.46 8.85 2jxhA7 ARG 27 HA -0.02 0.15 0.77 -0.75 4.34 4.47 2jxhA7 ARG 27 HB2 0.17 -0.02 -0.09 -0.04 1.90 1.91 2jxhA7 ARG 27 HB3 0.11 -0.14 0.05 -0.04 1.80 1.78 2jxhA7 ARG 27 HG2 -0.09 0.04 -0.06 -0.04 1.67 1.51 2jxhA7 ARG 27 HG3 0.04 0.28 -0.69 -0.04 1.67 1.25 2jxhA7 ARG 27 HD2 0.29 -0.06 -0.11 -0.04 3.22 3.29 2jxhA7 ARG 27 HD3 0.09 -0.08 -0.06 -0.04 3.22 3.13 2jxhA7 THR 28 H 0.05 0.13 0.12 -0.55 8.28 8.03 2jxhA7 THR 28 HA 0.07 0.22 0.55 -0.75 4.39 4.48 2jxhA7 THR 28 HB 0.05 0.11 0.11 -0.04 4.32 4.55 2jxhA7 THR 28 HG23 0.16 -0.08 0.08 -0.04 1.22 1.34 2jxhA7 PRO 29 HA 0.09 0.14 0.26 -0.51 4.44 4.43 2jxhA7 PRO 29 HB2 0.09 -0.02 0.06 -0.04 2.28 2.37 2jxhA7 PRO 29 HB3 0.06 0.08 0.02 -0.04 2.02 2.14 2jxhA7 PRO 29 HG2 0.05 0.06 0.11 -0.04 2.03 2.21 2jxhA7 PRO 29 HG3 0.05 0.06 0.14 -0.04 2.03 2.24 2jxhA7 PRO 29 HD2 0.07 0.08 0.23 -0.04 3.68 4.03 2jxhA7 PRO 29 HD3 0.06 0.28 0.25 -0.04 3.65 4.21 2jxhA7 HIS 30 H 0.21 0.15 -0.23 -0.55 8.41 7.99 2jxhA7 HIS 30 HA 0.05 0.09 0.35 -0.75 4.63 4.37 2jxhA7 HIS 30 HB2 0.07 0.02 0.07 -0.04 3.26 3.38 2jxhA7 HIS 30 HB3 0.13 -0.00 0.02 -0.04 3.20 3.31 2jxhA7 HIS 30 HD2 0.02 -0.02 0.06 -0.04 6.97 6.98 2jxhA7 HIS 30 HE1 0.05 0.03 -0.02 -0.04 7.75 7.76 2jxhA7 TRP 31 H 0.31 0.16 -0.26 -0.55 7.97 7.64 2jxhA7 TRP 31 HA -0.10 0.09 0.48 -0.75 4.62 4.33 2jxhA7 TRP 31 HB2 -0.01 -0.05 0.12 -0.04 3.23 3.26 2jxhA7 TRP 31 HB3 0.01 0.10 0.09 -0.04 3.23 3.40 2jxhA7 TRP 31 HD1 0.02 0.03 -0.19 -0.04 7.22 7.04 2jxhA7 TRP 31 HE1 0.04 0.04 -0.03 -0.04 10.20 10.21 2jxhA7 TRP 31 HE3 -0.06 -0.05 0.02 -0.04 7.59 7.45 2jxhA7 TRP 31 HZ2 0.01 0.03 0.00 -0.04 7.44 7.45 2jxhA7 TRP 31 HZ3 -0.04 0.01 0.01 -0.04 7.13 7.07 2jxhA7 TRP 31 HH2 -0.02 0.03 0.02 -0.04 7.19 7.18 2jxhA7 LEU 32 H 0.22 0.55 -0.18 -0.55 8.37 8.42 2jxhA7 LEU 32 HA 0.07 0.04 0.37 -0.75 4.35 4.08 2jxhA7 LEU 32 HB2 0.13 0.03 -0.07 -0.04 1.64 1.69 2jxhA7 LEU 32 HB3 0.09 0.08 -0.03 -0.04 1.64 1.73 2jxhA7 LEU 32 HG 0.04 -0.14 0.01 -0.04 1.64 1.51 2jxhA7 LEU 32 HD13 0.07 0.02 -0.27 -0.04 0.93 0.71 2jxhA7 LEU 32 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 2jxhA7 ILE 33 H 0.05 0.45 -0.41 -0.55 8.25 7.79 2jxhA7 ILE 33 HA 0.02 0.00 0.40 -0.75 4.18 3.85 2jxhA7 ILE 33 HB 0.07 0.23 0.19 -0.04 1.89 2.35 2jxhA7 ILE 33 HG12 0.05 -0.06 -0.01 -0.04 1.49 1.43 2jxhA7 ILE 33 HG13 0.09 0.37 -0.03 -0.04 1.21 1.60 2jxhA7 ILE 33 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 2jxhA7 ILE 33 HD13 0.14 -0.03 -0.08 -0.04 0.88 0.86 2jxhA7 LYS 34 H -0.15 0.43 -0.21 -0.55 8.42 7.94 2jxhA7 LYS 34 HA -0.10 0.03 0.34 -0.75 4.32 3.84 2jxhA7 LYS 34 HB2 -0.51 0.11 0.14 -0.04 1.87 1.58 2jxhA7 LYS 34 HB3 -0.31 -0.05 0.04 -0.04 1.79 1.43 2jxhA7 LYS 34 HG2 -0.29 -0.04 0.03 -0.04 1.46 1.12 2jxhA7 LYS 34 HG3 -0.39 0.22 0.19 -0.04 1.46 1.45 2jxhA7 LYS 34 HD2 -1.18 0.01 0.08 -0.04 1.69 0.56 2jxhA7 LYS 34 HD3 -0.53 0.00 0.02 -0.04 1.68 1.13 2jxhA7 LYS 34 HE2 -0.33 -0.02 -0.01 -0.04 2.99 2.58 2jxhA7 LYS 34 HE3 -0.33 0.02 -0.02 -0.04 2.99 2.62 2jxhA7 GLN 35 H -0.17 0.46 -0.14 -0.55 8.47 8.07 2jxhA7 GLN 35 HA 0.13 -0.03 0.47 -0.75 4.36 4.18 2jxhA7 GLN 35 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 2jxhA7 GLN 35 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.96 2jxhA7 GLN 35 HG2 0.06 -0.04 -0.00 -0.04 2.40 2.37 2jxhA7 GLN 35 HG3 -0.39 0.20 0.05 -0.04 2.39 2.20 2jxhA7 GLN 35 HE21 0.12 -0.01 -0.08 -0.04 6.97 6.96 2jxhA7 GLN 35 HE22 0.25 0.05 -0.08 -0.04 7.69 7.88 2jxhA7 ALA 36 H -0.01 0.87 -0.17 -0.55 8.40 8.54 2jxhA7 ALA 36 HA 0.00 -0.00 0.30 -0.75 4.34 3.89 2jxhA7 ALA 36 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47 2jxhA7 ILE 37 H 0.02 0.41 -0.34 -0.55 8.25 7.80 2jxhA7 ILE 37 HA 0.05 0.13 0.74 -0.75 4.18 4.35 2jxhA7 ILE 37 HB 0.01 -0.01 0.06 -0.04 1.89 1.90 2jxhA7 ILE 37 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 2jxhA7 ILE 37 HG13 0.08 -0.01 -0.14 -0.04 1.21 1.10 2jxhA7 ILE 37 HG23 0.04 0.06 0.11 -0.04 0.93 1.09 2jxhA7 ILE 37 HD13 0.04 -0.01 0.06 -0.04 0.88 0.93 2jxhA7 PHE 38 H 0.14 0.63 0.13 -0.55 8.34 8.69 2jxhA7 PHE 38 HA 0.00 0.06 0.52 -0.75 4.62 4.44 2jxhA7 PHE 38 HB2 -0.05 -0.03 0.10 -0.04 3.15 3.12 2jxhA7 PHE 38 HB3 -0.09 0.28 0.18 -0.04 3.06 3.39 2jxhA7 PHE 38 HD2 -0.08 -0.03 -0.04 -0.04 7.28 7.09 2jxhA7 PHE 38 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.28 2jxhA7 PHE 38 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 2jxhA7 ASN 39 H -0.19 0.70 0.11 -0.55 8.53 8.62 2jxhA7 ASN 39 HA -0.69 0.00 0.48 -0.75 4.76 3.80 2jxhA7 ASN 39 HB2 -0.29 -0.10 0.10 -0.04 2.88 2.55 2jxhA7 ASN 39 HB3 -0.12 0.15 -0.06 -0.04 2.79 2.73 2jxhA7 ASN 39 HD21 -0.05 0.01 -0.11 -0.04 7.03 6.83 2jxhA7 ASN 39 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.59 2jxhA7 TYR 40 H 0.04 0.23 -0.70 -0.55 8.29 7.31 2jxhA7 TYR 40 HA -0.07 0.03 0.48 -0.75 4.56 4.25 2jxhA7 TYR 40 HB2 -0.04 0.20 0.22 -0.04 3.06 3.41 2jxhA7 TYR 40 HB3 -0.03 0.24 0.20 -0.04 2.98 3.35 2jxhA7 TYR 40 HD2 -0.02 0.02 0.02 -0.04 7.15 7.13 2jxhA7 TYR 40 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.76 2jxhA7 LEU 41 H 0.01 0.33 -0.34 -0.55 8.37 7.82 2jxhA7 LEU 41 HA -0.21 0.01 0.42 -0.75 4.35 3.82 2jxhA7 LEU 41 HB2 0.06 0.21 0.26 -0.04 1.64 2.13 2jxhA7 LEU 41 HB3 0.01 -0.07 0.05 -0.04 1.64 1.60 2jxhA7 LEU 41 HG 0.13 0.28 0.15 -0.04 1.64 2.15 2jxhA7 LEU 41 HD13 0.10 -0.03 0.02 -0.04 0.93 0.97 2jxhA7 LEU 41 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 2jxhA7 GLU 42 H -0.23 0.63 0.05 -0.55 8.60 8.51 2jxhA7 GLU 42 HA -0.08 0.00 0.37 -0.75 4.29 3.83 2jxhA7 GLU 42 HB2 -0.35 -0.01 0.08 -0.04 2.09 1.76 2jxhA7 GLU 42 HB3 -0.37 0.00 0.11 -0.04 1.99 1.69 2jxhA7 GLU 42 HG2 -0.10 0.05 -0.18 -0.04 2.34 2.07 2jxhA7 GLU 42 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 2jxhA7 LYS 43 H -0.17 0.71 -0.22 -0.55 8.42 8.17 2jxhA7 LYS 43 HA -0.09 -0.00 0.43 -0.75 4.32 3.90 2jxhA7 LYS 43 HB2 -0.09 0.01 0.10 -0.04 1.87 1.85 2jxhA7 LYS 43 HB3 -0.10 0.04 0.11 -0.04 1.79 1.80 2jxhA7 LYS 43 HG2 -0.05 0.01 -0.14 -0.04 1.46 1.24 2jxhA7 LYS 43 HG3 -0.05 -0.05 0.03 -0.04 1.46 1.35 2jxhA7 LYS 43 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 2jxhA7 LYS 43 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2jxhA7 LYS 43 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2jxhA7 LYS 43 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2jxhA7 LEU 44 H -0.23 0.41 -0.20 -0.55 8.37 7.81 2jxhA7 LEU 44 HA -0.12 0.06 0.70 -0.75 4.35 4.23 2jxhA7 LEU 44 HB2 -0.20 -0.07 0.07 -0.04 1.64 1.40 2jxhA7 LEU 44 HB3 -0.42 -0.02 0.12 -0.04 1.64 1.28 2jxhA7 LEU 44 HG -0.29 -0.00 0.23 -0.04 1.64 1.53 2jxhA7 LEU 44 HD13 -0.14 -0.05 -0.12 -0.04 0.93 0.58 2jxhA7 LEU 44 HD23 -0.92 -0.00 -0.06 -0.04 0.89 -0.14 2jxhA7 GLU 45 H -0.15 0.54 0.00 -0.55 8.60 8.44 2jxhA7 GLU 45 HA -0.06 0.06 0.20 -0.75 4.29 3.74 2jxhA7 GLU 45 HB2 -0.05 0.17 -0.24 -0.04 2.09 1.93 2jxhA7 GLU 45 HB3 -0.04 -0.11 0.08 -0.04 1.99 1.89 2jxhA7 GLU 45 HG2 -0.06 0.34 -0.00 -0.04 2.34 2.57 2jxhA7 GLU 45 HG3 -0.03 -0.07 -0.01 -0.04 2.34 2.19