============================================================================= 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 -4.330 6.768 10.412 -99.200 -91.000 TRP 31 1.040 -4.014 -1.091 12.609 -99.200 -91.000 TRP6 31 1.020 -2.843 -0.381 14.529 -99.200 -91.000 PHE 38 1.000 4.346 -0.840 8.067 -99.200 -91.000 TYR 40 0.840 2.834 -5.825 -1.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxhA19 MET 1 HA -0.04 -0.01 0.18 -0.75 4.52 3.89 2jxhA19 MET 1 HB2 -0.24 -0.05 -0.04 -0.04 2.15 1.78 2jxhA19 MET 1 HB3 -0.16 -0.05 0.07 -0.04 2.03 1.85 2jxhA19 MET 1 HG2 -0.52 0.01 0.03 -0.04 2.63 2.10 2jxhA19 MET 1 HG3 -0.91 -0.00 0.01 -0.04 2.56 1.61 2jxhA19 MET 1 HE3 -0.45 0.01 -0.02 -0.04 2.10 1.59 2jxhA19 ALA 2 H 0.05 0.11 0.03 -0.55 8.40 8.05 2jxhA19 ALA 2 HA 0.00 0.27 0.84 -0.75 4.34 4.70 2jxhA19 ALA 2 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 2jxhA19 THR 3 H -0.02 0.12 -0.39 -0.55 8.28 7.45 2jxhA19 THR 3 HA 0.05 0.05 0.46 -0.75 4.39 4.19 2jxhA19 THR 3 HB -0.00 0.07 -0.03 -0.04 4.32 4.31 2jxhA19 THR 3 HG23 0.16 -0.02 0.01 -0.04 1.22 1.33 2jxhA19 THR 4 H 0.01 0.14 0.20 -0.55 8.28 8.08 2jxhA19 THR 4 HA 0.00 0.21 0.86 -0.75 4.39 4.70 2jxhA19 THR 4 HB 0.00 -0.03 -0.03 -0.04 4.32 4.22 2jxhA19 THR 4 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 2jxhA19 THR 5 H 0.00 0.16 0.07 -0.55 8.28 7.96 2jxhA19 THR 5 HA -0.02 0.09 0.53 -0.75 4.39 4.23 2jxhA19 THR 5 HB -0.00 0.02 0.06 -0.04 4.32 4.36 2jxhA19 THR 5 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 2jxhA19 LEU 6 H -0.01 0.32 0.26 -0.55 8.37 8.39 2jxhA19 LEU 6 HA -0.01 0.13 0.76 -0.75 4.35 4.48 2jxhA19 LEU 6 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 2jxhA19 LEU 6 HB3 -0.01 0.01 0.00 -0.04 1.64 1.61 2jxhA19 LEU 6 HG -0.00 0.18 -0.11 -0.04 1.64 1.67 2jxhA19 LEU 6 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2jxhA19 LEU 6 HD23 -0.00 0.00 -0.25 -0.04 0.89 0.60 2jxhA19 GLY 7 H -0.01 0.13 0.11 -0.55 8.43 8.12 2jxhA19 GLY 7 HA2 -0.01 0.04 0.44 -0.51 4.01 3.97 2jxhA19 GLY 7 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2jxhA19 VAL 8 H -0.01 0.18 0.28 -0.55 8.24 8.14 2jxhA19 VAL 8 HA -0.02 0.18 0.87 -0.75 4.13 4.41 2jxhA19 VAL 8 HB -0.02 0.02 0.06 -0.04 2.12 2.14 2jxhA19 VAL 8 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 2jxhA19 VAL 8 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 2jxhA19 LYS 9 H -0.03 0.17 0.11 -0.55 8.42 8.12 2jxhA19 LYS 9 HA -0.02 0.13 0.75 -0.75 4.32 4.43 2jxhA19 LYS 9 HB2 -0.03 0.01 0.18 -0.04 1.87 1.99 2jxhA19 LYS 9 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 2jxhA19 LYS 9 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2jxhA19 LYS 9 HG3 -0.01 0.04 -0.09 -0.04 1.46 1.35 2jxhA19 LYS 9 HD2 -0.02 -0.09 0.07 -0.04 1.69 1.61 2jxhA19 LYS 9 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2jxhA19 LYS 9 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2jxhA19 LYS 9 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 2jxhA19 LEU 10 H -0.01 0.32 0.17 -0.55 8.37 8.30 2jxhA19 LEU 10 HA -0.02 0.09 0.81 -0.75 4.35 4.47 2jxhA19 LEU 10 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 2jxhA19 LEU 10 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 2jxhA19 LEU 10 HG -0.03 0.05 -0.46 -0.04 1.64 1.16 2jxhA19 LEU 10 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 2jxhA19 LEU 10 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 2jxhA19 ASP 11 H -0.01 0.08 0.12 -0.55 8.40 8.04 2jxhA19 ASP 11 HA -0.01 0.30 0.89 -0.75 4.63 5.06 2jxhA19 ASP 11 HB2 -0.01 -0.07 0.22 -0.04 2.71 2.82 2jxhA19 ASP 11 HB3 -0.01 0.11 0.08 -0.04 2.70 2.84 2jxhA19 ASP 12 H -0.00 0.20 0.16 -0.55 8.40 8.21 2jxhA19 ASP 12 HA -0.00 0.11 0.49 -0.75 4.63 4.48 2jxhA19 ASP 12 HB2 -0.00 0.01 0.20 -0.04 2.71 2.89 2jxhA19 ASP 12 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 2jxhA19 PRO 13 HA 0.00 0.11 0.36 -0.51 4.44 4.40 2jxhA19 PRO 13 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 2jxhA19 PRO 13 HB3 -0.00 0.11 0.06 -0.04 2.02 2.14 2jxhA19 PRO 13 HG2 -0.00 0.08 0.07 -0.04 2.03 2.14 2jxhA19 PRO 13 HG3 -0.00 0.11 0.08 -0.04 2.03 2.17 2jxhA19 PRO 13 HD2 -0.00 -0.03 0.12 -0.04 3.68 3.73 2jxhA19 PRO 13 HD3 -0.00 0.16 0.17 -0.04 3.65 3.94 2jxhA19 THR 14 H -0.01 0.06 -0.40 -0.55 8.28 7.38 2jxhA19 THR 14 HA -0.01 0.11 0.44 -0.75 4.39 4.18 2jxhA19 THR 14 HB -0.02 0.08 0.03 -0.04 4.32 4.37 2jxhA19 THR 14 HG23 -0.02 0.00 0.02 -0.04 1.22 1.19 2jxhA19 ARG 15 H -0.00 0.55 -0.08 -0.55 8.46 8.37 2jxhA19 ARG 15 HA 0.00 0.03 0.37 -0.75 4.34 3.99 2jxhA19 ARG 15 HB2 -0.00 0.16 0.11 -0.04 1.90 2.13 2jxhA19 ARG 15 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 2jxhA19 ARG 15 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 2jxhA19 ARG 15 HG3 0.00 0.02 -0.02 -0.04 1.67 1.63 2jxhA19 ARG 15 HD2 0.01 0.01 -0.11 -0.04 3.22 3.09 2jxhA19 ARG 15 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 2jxhA19 GLU 16 H 0.00 0.72 -0.09 -0.55 8.60 8.69 2jxhA19 GLU 16 HA 0.01 0.04 0.49 -0.75 4.29 4.08 2jxhA19 GLU 16 HB2 0.00 0.06 0.08 -0.04 2.09 2.19 2jxhA19 GLU 16 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 2jxhA19 GLU 16 HG2 0.00 0.09 0.03 -0.04 2.34 2.42 2jxhA19 GLU 16 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.25 2jxhA19 ARG 17 H 0.00 0.59 -0.14 -0.55 8.46 8.37 2jxhA19 ARG 17 HA 0.01 0.01 0.48 -0.75 4.34 4.09 2jxhA19 ARG 17 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 2jxhA19 ARG 17 HB3 0.00 0.02 0.19 -0.04 1.80 1.97 2jxhA19 ARG 17 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 2jxhA19 ARG 17 HG3 0.01 -0.02 -0.19 -0.04 1.67 1.42 2jxhA19 ARG 17 HD2 0.01 -0.07 0.12 -0.04 3.22 3.24 2jxhA19 ARG 17 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2jxhA19 LEU 18 H 0.01 0.79 -0.18 -0.55 8.37 8.45 2jxhA19 LEU 18 HA 0.02 0.01 0.46 -0.75 4.35 4.08 2jxhA19 LEU 18 HB2 0.01 0.17 0.20 -0.04 1.64 1.97 2jxhA19 LEU 18 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.53 2jxhA19 LEU 18 HG 0.02 -0.04 -0.01 -0.04 1.64 1.57 2jxhA19 LEU 18 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.78 2jxhA19 LEU 18 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2jxhA19 LYS 19 H 0.02 0.39 -0.36 -0.55 8.42 7.91 2jxhA19 LYS 19 HA 0.03 -0.02 0.41 -0.75 4.32 3.98 2jxhA19 LYS 19 HB2 0.02 0.05 0.21 -0.04 1.87 2.11 2jxhA19 LYS 19 HB3 0.02 0.10 0.15 -0.04 1.79 2.02 2jxhA19 LYS 19 HG2 0.02 -0.06 0.10 -0.04 1.46 1.48 2jxhA19 LYS 19 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2jxhA19 LYS 19 HD2 0.01 0.03 -0.13 -0.04 1.69 1.56 2jxhA19 LYS 19 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2jxhA19 LYS 19 HE2 0.02 -0.03 0.03 -0.04 2.99 2.96 2jxhA19 LYS 19 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2jxhA19 ALA 20 H 0.02 0.43 -0.16 -0.55 8.40 8.14 2jxhA19 ALA 20 HA 0.01 0.03 0.48 -0.75 4.34 4.11 2jxhA19 ALA 20 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 2jxhA19 ALA 21 H 0.02 0.66 -0.11 -0.55 8.40 8.43 2jxhA19 ALA 21 HA 0.03 0.03 0.47 -0.75 4.34 4.12 2jxhA19 ALA 21 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 2jxhA19 ALA 22 H 0.04 0.86 -0.15 -0.55 8.40 8.60 2jxhA19 ALA 22 HA 0.07 -0.05 0.37 -0.75 4.34 3.98 2jxhA19 ALA 22 HB3 0.06 0.06 -0.03 -0.04 1.41 1.45 2jxhA19 GLN 23 H 0.03 0.39 -0.32 -0.55 8.47 8.02 2jxhA19 GLN 23 HA 0.01 0.02 0.45 -0.75 4.36 4.09 2jxhA19 GLN 23 HB2 0.01 0.20 0.21 -0.04 2.15 2.53 2jxhA19 GLN 23 HB3 0.01 -0.05 0.07 -0.04 2.02 2.00 2jxhA19 GLN 23 HG2 0.02 0.31 0.17 -0.04 2.40 2.86 2jxhA19 GLN 23 HG3 0.01 -0.08 0.03 -0.04 2.39 2.31 2jxhA19 GLN 23 HE21 0.01 0.06 -0.11 -0.04 6.97 6.89 2jxhA19 GLN 23 HE22 0.00 -0.05 -0.06 -0.04 7.69 7.55 2jxhA19 SER 24 H 0.02 0.40 -0.27 -0.55 8.46 8.06 2jxhA19 SER 24 HA 0.02 0.01 0.46 -0.75 4.49 4.23 2jxhA19 SER 24 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 2jxhA19 SER 24 HB3 0.03 0.17 0.16 -0.04 3.93 4.25 2jxhA19 ILE 25 H 0.04 0.34 -0.40 -0.55 8.25 7.68 2jxhA19 ILE 25 HA 0.03 0.16 0.81 -0.75 4.18 4.43 2jxhA19 ILE 25 HB 0.06 -0.01 -0.02 -0.04 1.89 1.88 2jxhA19 ILE 25 HG12 0.11 -0.07 -0.02 -0.04 1.49 1.47 2jxhA19 ILE 25 HG13 0.08 -0.00 0.06 -0.04 1.21 1.31 2jxhA19 ILE 25 HG23 0.09 0.02 -0.06 -0.04 0.93 0.94 2jxhA19 ILE 25 HD13 0.05 0.01 0.04 -0.04 0.88 0.94 2jxhA19 ASP 26 H 0.02 0.16 -0.49 -0.55 8.40 7.54 2jxhA19 ASP 26 HA -0.01 0.01 0.34 -0.75 4.63 4.22 2jxhA19 ASP 26 HB2 -0.02 0.16 -0.12 -0.04 2.71 2.68 2jxhA19 ASP 26 HB3 -0.04 -0.10 0.20 -0.04 2.70 2.72 2jxhA19 ARG 27 H 0.02 0.86 0.04 -0.55 8.46 8.83 2jxhA19 ARG 27 HA -0.10 0.16 0.86 -0.75 4.34 4.51 2jxhA19 ARG 27 HB2 0.15 -0.03 -0.09 -0.04 1.90 1.89 2jxhA19 ARG 27 HB3 0.16 -0.15 0.01 -0.04 1.80 1.79 2jxhA19 ARG 27 HG2 0.02 0.31 -0.47 -0.04 1.67 1.49 2jxhA19 ARG 27 HG3 0.23 -0.07 -0.13 -0.04 1.67 1.66 2jxhA19 ARG 27 HD2 -0.24 0.34 0.01 -0.04 3.22 3.29 2jxhA19 ARG 27 HD3 -0.32 -0.02 -0.03 -0.04 3.22 2.81 2jxhA19 THR 28 H 0.02 0.12 0.13 -0.55 8.28 8.00 2jxhA19 THR 28 HA 0.05 0.25 0.67 -0.75 4.39 4.61 2jxhA19 THR 28 HB 0.02 0.10 0.11 -0.04 4.32 4.51 2jxhA19 THR 28 HG23 0.17 -0.05 0.00 -0.04 1.22 1.30 2jxhA19 PRO 29 HA 0.07 0.12 0.28 -0.51 4.44 4.41 2jxhA19 PRO 29 HB2 0.08 -0.03 0.09 -0.04 2.28 2.38 2jxhA19 PRO 29 HB3 0.05 0.08 0.05 -0.04 2.02 2.16 2jxhA19 PRO 29 HG2 0.05 0.06 0.10 -0.04 2.03 2.20 2jxhA19 PRO 29 HG3 0.04 0.09 0.12 -0.04 2.03 2.24 2jxhA19 PRO 29 HD2 0.06 0.08 0.22 -0.04 3.68 4.01 2jxhA19 PRO 29 HD3 0.05 0.27 0.24 -0.04 3.65 4.17 2jxhA19 HIS 30 H 0.19 0.14 -0.20 -0.55 8.41 8.00 2jxhA19 HIS 30 HA 0.03 0.09 0.37 -0.75 4.63 4.37 2jxhA19 HIS 30 HB2 0.05 0.03 0.08 -0.04 3.26 3.38 2jxhA19 HIS 30 HB3 0.10 -0.04 0.07 -0.04 3.20 3.28 2jxhA19 HIS 30 HD2 0.05 0.01 -0.33 -0.04 6.97 6.66 2jxhA19 HIS 30 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 2jxhA19 TRP 31 H 0.38 0.09 -0.17 -0.55 7.97 7.72 2jxhA19 TRP 31 HA 0.07 0.09 0.42 -0.75 4.62 4.44 2jxhA19 TRP 31 HB2 0.05 -0.01 0.13 -0.04 3.23 3.35 2jxhA19 TRP 31 HB3 0.02 0.03 0.13 -0.04 3.23 3.37 2jxhA19 TRP 31 HD1 -0.01 0.01 -0.30 -0.04 7.22 6.88 2jxhA19 TRP 31 HE1 -0.03 0.04 -0.03 -0.04 10.20 10.14 2jxhA19 TRP 31 HE3 0.02 -0.04 0.03 -0.04 7.59 7.55 2jxhA19 TRP 31 HZ2 -0.03 0.02 0.00 -0.04 7.44 7.39 2jxhA19 TRP 31 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.11 2jxhA19 TRP 31 HH2 -0.03 0.03 0.01 -0.04 7.19 7.16 2jxhA19 LEU 32 H 0.24 0.72 -0.21 -0.55 8.37 8.57 2jxhA19 LEU 32 HA 0.16 0.03 0.37 -0.75 4.35 4.15 2jxhA19 LEU 32 HB2 0.13 0.02 -0.13 -0.04 1.64 1.62 2jxhA19 LEU 32 HB3 0.09 0.06 -0.04 -0.04 1.64 1.71 2jxhA19 LEU 32 HG 0.05 -0.09 -0.38 -0.04 1.64 1.19 2jxhA19 LEU 32 HD13 0.08 -0.00 -0.15 -0.04 0.93 0.82 2jxhA19 LEU 32 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 2jxhA19 ILE 33 H 0.01 0.65 -0.20 -0.55 8.25 8.15 2jxhA19 ILE 33 HA -0.02 -0.02 0.37 -0.75 4.18 3.76 2jxhA19 ILE 33 HB -0.15 0.17 0.17 -0.04 1.89 2.04 2jxhA19 ILE 33 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 2jxhA19 ILE 33 HG13 -0.01 0.29 0.07 -0.04 1.21 1.52 2jxhA19 ILE 33 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2jxhA19 ILE 33 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 2jxhA19 LYS 34 H -0.20 0.41 -0.31 -0.55 8.42 7.77 2jxhA19 LYS 34 HA -0.14 0.01 0.42 -0.75 4.32 3.86 2jxhA19 LYS 34 HB2 -0.70 0.16 0.17 -0.04 1.87 1.47 2jxhA19 LYS 34 HB3 -0.74 -0.06 0.06 -0.04 1.79 1.01 2jxhA19 LYS 34 HG2 -0.32 -0.06 0.02 -0.04 1.46 1.05 2jxhA19 LYS 34 HG3 -0.37 0.19 0.13 -0.04 1.46 1.37 2jxhA19 LYS 34 HD2 -0.41 -0.05 -0.01 -0.04 1.69 1.19 2jxhA19 LYS 34 HD3 -0.26 -0.02 -0.03 -0.04 1.68 1.33 2jxhA19 LYS 34 HE2 -0.99 -0.02 0.02 -0.04 2.99 1.96 2jxhA19 LYS 34 HE3 -0.81 0.05 0.02 -0.04 2.99 2.20 2jxhA19 GLN 35 H -0.22 0.55 -0.03 -0.55 8.47 8.23 2jxhA19 GLN 35 HA -0.04 -0.02 0.38 -0.75 4.36 3.92 2jxhA19 GLN 35 HB2 0.08 0.03 0.13 -0.04 2.15 2.35 2jxhA19 GLN 35 HB3 0.10 -0.02 0.00 -0.04 2.02 2.06 2jxhA19 GLN 35 HG2 -0.31 0.18 0.02 -0.04 2.40 2.25 2jxhA19 GLN 35 HG3 0.38 0.02 -0.05 -0.04 2.39 2.70 2jxhA19 GLN 35 HE21 0.18 0.04 -0.01 -0.04 6.97 7.13 2jxhA19 GLN 35 HE22 0.09 -0.00 -0.02 -0.04 7.69 7.72 2jxhA19 ALA 36 H 0.02 1.12 -0.08 -0.55 8.40 8.92 2jxhA19 ALA 36 HA 0.07 0.01 0.34 -0.75 4.34 4.01 2jxhA19 ALA 36 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 2jxhA19 ILE 37 H 0.09 0.49 -0.16 -0.55 8.25 8.12 2jxhA19 ILE 37 HA 0.10 0.09 0.61 -0.75 4.18 4.22 2jxhA19 ILE 37 HB 0.04 0.01 0.11 -0.04 1.89 2.01 2jxhA19 ILE 37 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 2jxhA19 ILE 37 HG13 0.04 -0.02 0.02 -0.04 1.21 1.21 2jxhA19 ILE 37 HG23 0.20 0.05 0.05 -0.04 0.93 1.20 2jxhA19 ILE 37 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.85 2jxhA19 PHE 38 H 0.34 0.59 -0.03 -0.55 8.34 8.69 2jxhA19 PHE 38 HA 0.00 0.05 0.54 -0.75 4.62 4.45 2jxhA19 PHE 38 HB2 -0.05 0.09 0.14 -0.04 3.15 3.29 2jxhA19 PHE 38 HB3 -0.03 -0.03 -0.02 -0.04 3.06 2.94 2jxhA19 PHE 38 HD2 -0.06 0.08 0.07 -0.04 7.28 7.33 2jxhA19 PHE 38 HE2 -0.07 -0.02 0.01 -0.04 7.38 7.26 2jxhA19 PHE 38 HZ -0.07 -0.08 -0.01 -0.04 7.32 7.12 2jxhA19 ASN 39 H 0.18 1.00 0.07 -0.55 8.53 9.23 2jxhA19 ASN 39 HA 0.09 -0.00 0.46 -0.75 4.76 4.56 2jxhA19 ASN 39 HB2 0.10 -0.02 0.11 -0.04 2.88 3.03 2jxhA19 ASN 39 HB3 0.11 0.07 0.04 -0.04 2.79 2.97 2jxhA19 ASN 39 HD21 0.08 0.01 -0.07 -0.04 7.03 7.00 2jxhA19 ASN 39 HD22 0.06 -0.00 -0.04 -0.04 7.74 7.72 2jxhA19 TYR 40 H 0.19 0.30 -0.54 -0.55 8.29 7.69 2jxhA19 TYR 40 HA 0.01 0.02 0.47 -0.75 4.56 4.31 2jxhA19 TYR 40 HB2 0.01 0.12 0.20 -0.04 3.06 3.35 2jxhA19 TYR 40 HB3 -0.00 0.20 0.19 -0.04 2.98 3.33 2jxhA19 TYR 40 HD2 -0.01 0.02 0.00 -0.04 7.15 7.12 2jxhA19 TYR 40 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 2jxhA19 LEU 41 H 0.06 0.34 -0.37 -0.55 8.37 7.85 2jxhA19 LEU 41 HA -0.22 0.03 0.41 -0.75 4.35 3.82 2jxhA19 LEU 41 HB2 -0.10 0.19 0.25 -0.04 1.64 1.93 2jxhA19 LEU 41 HB3 -0.12 -0.07 0.03 -0.04 1.64 1.44 2jxhA19 LEU 41 HG -0.02 0.26 0.13 -0.04 1.64 1.97 2jxhA19 LEU 41 HD13 -0.28 -0.03 0.01 -0.04 0.93 0.58 2jxhA19 LEU 41 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.75 2jxhA19 GLU 42 H -0.00 0.63 -0.03 -0.55 8.60 8.66 2jxhA19 GLU 42 HA -0.02 -0.05 0.38 -0.75 4.29 3.84 2jxhA19 GLU 42 HB2 0.04 0.04 0.19 -0.04 2.09 2.31 2jxhA19 GLU 42 HB3 0.02 -0.00 0.01 -0.04 1.99 1.98 2jxhA19 GLU 42 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 2jxhA19 GLU 42 HG3 0.07 0.20 -0.02 -0.04 2.34 2.55 2jxhA19 LYS 43 H -0.04 0.70 -0.21 -0.55 8.42 8.31 2jxhA19 LYS 43 HA -0.02 0.04 0.50 -0.75 4.32 4.08 2jxhA19 LYS 43 HB2 -0.07 0.12 0.15 -0.04 1.87 2.03 2jxhA19 LYS 43 HB3 -0.03 -0.07 0.01 -0.04 1.79 1.66 2jxhA19 LYS 43 HG2 0.02 -0.06 0.03 -0.04 1.46 1.40 2jxhA19 LYS 43 HG3 0.03 0.21 0.06 -0.04 1.46 1.72 2jxhA19 LYS 43 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.67 2jxhA19 LYS 43 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.62 2jxhA19 LYS 43 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 2jxhA19 LYS 43 HE3 0.06 -0.01 -0.09 -0.04 2.99 2.92 2jxhA19 LEU 44 H -0.20 0.38 -0.24 -0.55 8.37 7.76 2jxhA19 LEU 44 HA -0.11 0.09 0.69 -0.75 4.35 4.27 2jxhA19 LEU 44 HB2 -0.17 -0.08 0.14 -0.04 1.64 1.50 2jxhA19 LEU 44 HB3 -0.32 -0.05 0.08 -0.04 1.64 1.32 2jxhA19 LEU 44 HG -0.32 0.18 0.22 -0.04 1.64 1.68 2jxhA19 LEU 44 HD13 -0.14 -0.04 -0.15 -0.04 0.93 0.55 2jxhA19 LEU 44 HD23 -0.79 -0.03 -0.06 -0.04 0.89 -0.03 2jxhA19 GLU 45 H -0.08 0.15 -0.68 -0.55 8.60 7.44 2jxhA19 GLU 45 HA -0.05 0.07 0.35 -0.75 4.29 3.91 2jxhA19 GLU 45 HB2 -0.07 0.05 -0.23 -0.04 2.09 1.80 2jxhA19 GLU 45 HB3 -0.07 0.10 -0.04 -0.04 1.99 1.94 2jxhA19 GLU 45 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.26 2jxhA19 GLU 45 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.31