============================================================================= 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 11.418 4.071 -5.115 -99.200 -91.000 TRP 31 1.040 12.550 -3.369 -8.883 -99.200 -91.000 TRP6 31 1.020 12.103 -1.759 -10.548 -99.200 -91.000 PHE 38 1.000 4.318 -9.489 -9.794 -99.200 -91.000 TYR 40 0.840 1.150 -12.871 0.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxiA1 MET 1 HA -0.10 -0.08 0.19 -0.75 4.52 3.77 2jxiA1 MET 1 HB2 -0.18 0.02 0.04 -0.04 2.15 2.00 2jxiA1 MET 1 HB3 -0.18 -0.02 0.07 -0.04 2.03 1.86 2jxiA1 MET 1 HG2 -0.25 -0.07 -0.18 -0.04 2.63 2.09 2jxiA1 MET 1 HG3 -0.32 0.02 -0.03 -0.04 2.56 2.19 2jxiA1 MET 1 HE3 -0.65 0.01 -0.04 -0.04 2.10 1.37 2jxiA1 ALA 2 H -0.07 0.13 -0.02 -0.55 8.40 7.89 2jxiA1 ALA 2 HA -0.06 0.22 0.80 -0.75 4.34 4.54 2jxiA1 ALA 2 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 2jxiA1 THR 3 H -0.13 0.32 -0.29 -0.55 8.28 7.63 2jxiA1 THR 3 HA -0.10 0.05 0.53 -0.75 4.39 4.12 2jxiA1 THR 3 HB -0.18 0.01 -0.04 -0.04 4.32 4.07 2jxiA1 THR 3 HG23 -0.22 -0.01 -0.05 -0.04 1.22 0.90 2jxiA1 THR 4 H -0.05 0.18 0.23 -0.55 8.28 8.09 2jxiA1 THR 4 HA -0.04 0.15 0.74 -0.75 4.39 4.48 2jxiA1 THR 4 HB -0.02 -0.00 -0.09 -0.04 4.32 4.17 2jxiA1 THR 4 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.18 2jxiA1 THR 5 H -0.02 0.13 0.12 -0.55 8.28 7.96 2jxiA1 THR 5 HA -0.02 0.04 0.50 -0.75 4.39 4.16 2jxiA1 THR 5 HB -0.00 -0.01 0.17 -0.04 4.32 4.43 2jxiA1 THR 5 HG23 0.00 0.02 -0.04 -0.04 1.22 1.15 2jxiA1 LEU 6 H -0.02 0.16 0.26 -0.55 8.37 8.22 2jxiA1 LEU 6 HA -0.01 0.20 0.84 -0.75 4.35 4.63 2jxiA1 LEU 6 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.56 2jxiA1 LEU 6 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 2jxiA1 LEU 6 HG -0.02 0.24 -0.12 -0.04 1.64 1.70 2jxiA1 LEU 6 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2jxiA1 LEU 6 HD23 -0.01 0.03 -0.24 -0.04 0.89 0.62 2jxiA1 GLY 7 H -0.01 0.16 0.07 -0.55 8.43 8.11 2jxiA1 GLY 7 HA2 -0.00 0.16 0.70 -0.51 4.01 4.35 2jxiA1 GLY 7 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 2jxiA1 VAL 8 H -0.01 0.34 0.06 -0.55 8.24 8.08 2jxiA1 VAL 8 HA -0.01 0.15 0.84 -0.75 4.13 4.35 2jxiA1 VAL 8 HB -0.01 0.01 0.04 -0.04 2.12 2.11 2jxiA1 VAL 8 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.74 2jxiA1 VAL 8 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 2jxiA1 LYS 9 H -0.01 0.17 0.13 -0.55 8.42 8.15 2jxiA1 LYS 9 HA -0.01 0.12 0.77 -0.75 4.32 4.45 2jxiA1 LYS 9 HB2 -0.01 -0.00 0.15 -0.04 1.87 1.97 2jxiA1 LYS 9 HB3 -0.01 0.00 -0.04 -0.04 1.79 1.70 2jxiA1 LYS 9 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.41 2jxiA1 LYS 9 HG3 -0.01 0.01 -0.13 -0.04 1.46 1.30 2jxiA1 LYS 9 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 2jxiA1 LYS 9 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2jxiA1 LYS 9 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2jxiA1 LYS 9 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2jxiA1 LEU 10 H -0.01 0.26 0.20 -0.55 8.37 8.27 2jxiA1 LEU 10 HA -0.02 0.15 0.88 -0.75 4.35 4.61 2jxiA1 LEU 10 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 2jxiA1 LEU 10 HB3 -0.01 0.04 -0.06 -0.04 1.64 1.57 2jxiA1 LEU 10 HG -0.02 0.04 -0.35 -0.04 1.64 1.26 2jxiA1 LEU 10 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2jxiA1 LEU 10 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2jxiA1 ASP 11 H -0.01 0.12 0.13 -0.55 8.40 8.10 2jxiA1 ASP 11 HA -0.01 0.18 0.64 -0.75 4.63 4.69 2jxiA1 ASP 11 HB2 -0.01 0.08 0.12 -0.04 2.71 2.86 2jxiA1 ASP 11 HB3 -0.01 -0.18 0.02 -0.04 2.70 2.49 2jxiA1 ASP 12 H -0.00 0.19 0.18 -0.55 8.40 8.21 2jxiA1 ASP 12 HA -0.00 0.12 0.39 -0.75 4.63 4.38 2jxiA1 ASP 12 HB2 -0.00 0.01 0.21 -0.04 2.71 2.88 2jxiA1 ASP 12 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 2jxiA1 PRO 13 HA 0.00 0.10 0.42 -0.51 4.44 4.46 2jxiA1 PRO 13 HB2 -0.00 0.08 -0.04 -0.04 2.28 2.27 2jxiA1 PRO 13 HB3 0.00 0.08 0.09 -0.04 2.02 2.16 2jxiA1 PRO 13 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 2jxiA1 PRO 13 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 2jxiA1 PRO 13 HD2 -0.00 -0.05 0.11 -0.04 3.68 3.70 2jxiA1 PRO 13 HD3 -0.00 0.19 0.16 -0.04 3.65 3.96 2jxiA1 THR 14 H -0.00 0.09 -0.48 -0.55 8.28 7.34 2jxiA1 THR 14 HA -0.00 0.09 0.42 -0.75 4.39 4.14 2jxiA1 THR 14 HB -0.01 0.09 0.10 -0.04 4.32 4.46 2jxiA1 THR 14 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 2jxiA1 ARG 15 H -0.00 0.49 -0.22 -0.55 8.46 8.18 2jxiA1 ARG 15 HA 0.01 0.03 0.42 -0.75 4.34 4.04 2jxiA1 ARG 15 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2jxiA1 ARG 15 HB3 0.00 0.18 0.19 -0.04 1.80 2.14 2jxiA1 ARG 15 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 2jxiA1 ARG 15 HG3 0.01 -0.01 -0.56 -0.04 1.67 1.07 2jxiA1 ARG 15 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 2jxiA1 ARG 15 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 2jxiA1 GLU 16 H 0.00 0.35 -0.20 -0.55 8.60 8.21 2jxiA1 GLU 16 HA 0.01 0.06 0.48 -0.75 4.29 4.08 2jxiA1 GLU 16 HB2 0.00 0.09 0.16 -0.04 2.09 2.31 2jxiA1 GLU 16 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2jxiA1 GLU 16 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2jxiA1 GLU 16 HG3 0.00 0.10 0.03 -0.04 2.34 2.44 2jxiA1 ARG 17 H 0.01 0.55 -0.13 -0.55 8.46 8.33 2jxiA1 ARG 17 HA 0.01 0.03 0.44 -0.75 4.34 4.07 2jxiA1 ARG 17 HB2 0.00 0.08 0.17 -0.04 1.90 2.11 2jxiA1 ARG 17 HB3 0.01 -0.01 0.00 -0.04 1.80 1.76 2jxiA1 ARG 17 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 2jxiA1 ARG 17 HG3 0.00 0.07 0.03 -0.04 1.67 1.73 2jxiA1 ARG 17 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2jxiA1 ARG 17 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2jxiA1 LEU 18 H 0.01 0.46 -0.33 -0.55 8.37 7.96 2jxiA1 LEU 18 HA 0.02 0.03 0.41 -0.75 4.35 4.06 2jxiA1 LEU 18 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 2jxiA1 LEU 18 HB3 0.02 0.15 0.12 -0.04 1.64 1.89 2jxiA1 LEU 18 HG 0.03 -0.05 -0.14 -0.04 1.64 1.44 2jxiA1 LEU 18 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2jxiA1 LEU 18 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2jxiA1 LYS 19 H 0.02 0.41 -0.23 -0.55 8.42 8.06 2jxiA1 LYS 19 HA 0.04 -0.01 0.47 -0.75 4.32 4.07 2jxiA1 LYS 19 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 2jxiA1 LYS 19 HB3 0.02 0.15 0.18 -0.04 1.79 2.09 2jxiA1 LYS 19 HG2 0.02 0.01 -0.09 -0.04 1.46 1.36 2jxiA1 LYS 19 HG3 0.03 -0.07 0.10 -0.04 1.46 1.47 2jxiA1 LYS 19 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2jxiA1 LYS 19 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2jxiA1 LYS 19 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2jxiA1 LYS 19 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 2jxiA1 ALA 20 H 0.02 0.52 -0.14 -0.55 8.40 8.25 2jxiA1 ALA 20 HA 0.02 0.03 0.47 -0.75 4.34 4.10 2jxiA1 ALA 20 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 2jxiA1 ALA 21 H 0.02 0.65 -0.17 -0.55 8.40 8.36 2jxiA1 ALA 21 HA 0.03 0.03 0.44 -0.75 4.34 4.08 2jxiA1 ALA 21 HB3 0.03 0.04 0.09 -0.04 1.41 1.52 2jxiA1 ALA 22 H 0.04 0.38 -0.38 -0.55 8.40 7.90 2jxiA1 ALA 22 HA 0.06 -0.02 0.33 -0.75 4.34 3.96 2jxiA1 ALA 22 HB3 0.06 0.12 0.00 -0.04 1.41 1.55 2jxiA1 GLN 23 H 0.03 0.37 -0.29 -0.55 8.47 8.03 2jxiA1 GLN 23 HE21 0.03 0.03 -0.08 -0.04 6.97 6.91 2jxiA1 GLN 23 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.59 2jxiA1 GLN 23 HA 0.02 0.03 0.45 -0.75 4.36 4.11 2jxiA1 GLN 23 HB2 0.02 0.18 0.15 -0.04 2.15 2.46 2jxiA1 GLN 23 HB3 0.02 -0.05 0.06 -0.04 2.02 2.01 2jxiA1 GLN 23 HG2 0.02 0.26 0.15 -0.04 2.40 2.78 2jxiA1 GLN 23 HG3 0.02 -0.06 0.05 -0.04 2.39 2.35 2jxiA1 SER 24 H 0.03 0.32 -0.31 -0.55 8.46 7.94 2jxiA1 SER 24 HA 0.02 0.05 0.49 -0.75 4.49 4.29 2jxiA1 SER 24 HB2 0.03 0.14 0.13 -0.04 3.95 4.21 2jxiA1 SER 24 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 2jxiA1 ILE 25 H 0.03 0.34 -0.27 -0.55 8.25 7.81 2jxiA1 ILE 25 HA 0.03 0.14 0.69 -0.75 4.18 4.30 2jxiA1 ILE 25 HB 0.05 -0.01 0.01 -0.04 1.89 1.89 2jxiA1 ILE 25 HG12 0.05 0.00 0.05 -0.04 1.49 1.56 2jxiA1 ILE 25 HG13 0.04 0.01 0.06 -0.04 1.21 1.29 2jxiA1 ILE 25 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.87 2jxiA1 ILE 25 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.85 2jxiA1 ASP 26 H 0.02 0.19 -0.57 -0.55 8.40 7.49 2jxiA1 ASP 26 HA 0.01 0.03 0.31 -0.75 4.63 4.22 2jxiA1 ASP 26 HB2 0.01 0.02 -0.19 -0.04 2.71 2.50 2jxiA1 ASP 26 HB3 0.00 0.09 0.18 -0.04 2.70 2.93 2jxiA1 ARG 27 H 0.04 0.70 0.05 -0.55 8.46 8.69 2jxiA1 ARG 27 HA 0.00 0.16 0.85 -0.75 4.34 4.59 2jxiA1 ARG 27 HB2 0.09 0.03 -0.13 -0.04 1.90 1.84 2jxiA1 ARG 27 HB3 0.14 -0.06 -0.12 -0.04 1.80 1.72 2jxiA1 ARG 27 HG2 0.19 -0.06 -0.08 -0.04 1.67 1.67 2jxiA1 ARG 27 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.61 2jxiA1 ARG 27 HD2 0.01 0.31 -0.41 -0.04 3.22 3.09 2jxiA1 ARG 27 HD3 0.06 0.05 -0.24 -0.04 3.22 3.04 2jxiA1 THR 28 H 0.04 0.14 0.12 -0.55 8.28 8.03 2jxiA1 THR 28 HA 0.06 0.22 0.55 -0.75 4.39 4.46 2jxiA1 THR 28 HB 0.04 0.12 0.11 -0.04 4.32 4.55 2jxiA1 THR 28 HG23 0.11 -0.04 0.12 -0.04 1.22 1.37 2jxiA1 PRO 29 HA 0.09 0.12 0.38 -0.51 4.44 4.52 2jxiA1 PRO 29 HB2 0.07 0.02 0.03 -0.04 2.28 2.36 2jxiA1 PRO 29 HB3 0.06 0.05 0.10 -0.04 2.02 2.18 2jxiA1 PRO 29 HG2 0.04 0.06 0.11 -0.04 2.03 2.19 2jxiA1 PRO 29 HG3 0.05 0.14 0.15 -0.04 2.03 2.32 2jxiA1 PRO 29 HD2 0.07 0.07 0.23 -0.04 3.68 4.00 2jxiA1 PRO 29 HD3 0.05 0.27 0.27 -0.04 3.65 4.21 2jxiA1 HIS 30 H 0.21 0.13 -0.28 -0.55 8.41 7.92 2jxiA1 HIS 30 HA 0.05 0.11 0.38 -0.75 4.63 4.42 2jxiA1 HIS 30 HB2 0.08 0.00 0.08 -0.04 3.26 3.38 2jxiA1 HIS 30 HB3 0.16 0.01 -0.01 -0.04 3.20 3.32 2jxiA1 HIS 30 HD2 0.02 -0.01 0.06 -0.04 6.97 7.00 2jxiA1 HIS 30 HE1 0.04 0.03 -0.01 -0.04 7.75 7.77 2jxiA1 TRP 31 H 0.34 0.15 -0.25 -0.55 7.97 7.67 2jxiA1 TRP 31 HE1 -0.04 0.04 -0.02 -0.04 10.20 10.14 2jxiA1 TRP 31 HA -0.09 0.11 0.53 -0.75 4.62 4.42 2jxiA1 TRP 31 HB2 -0.00 -0.06 0.12 -0.04 3.23 3.25 2jxiA1 TRP 31 HB3 0.00 0.08 0.05 -0.04 3.23 3.32 2jxiA1 TRP 31 HD1 -0.01 0.02 -0.11 -0.04 7.22 7.07 2jxiA1 TRP 31 HE3 -0.06 -0.06 -0.03 -0.04 7.59 7.40 2jxiA1 TRP 31 HZ2 -0.06 0.04 0.01 -0.04 7.44 7.38 2jxiA1 TRP 31 HZ3 -0.05 0.01 -0.00 -0.04 7.13 7.04 2jxiA1 TRP 31 HH2 -0.05 0.04 0.01 -0.04 7.19 7.15 2jxiA1 LEU 32 H 0.20 0.49 -0.18 -0.55 8.37 8.34 2jxiA1 LEU 32 HA 0.11 0.02 0.31 -0.75 4.35 4.04 2jxiA1 LEU 32 HB2 0.12 0.09 -0.07 -0.04 1.64 1.74 2jxiA1 LEU 32 HB3 0.08 0.08 -0.05 -0.04 1.64 1.71 2jxiA1 LEU 32 HG 0.08 -0.01 -0.09 -0.04 1.64 1.58 2jxiA1 LEU 32 HD13 0.05 0.03 -0.04 -0.04 0.93 0.93 2jxiA1 LEU 32 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 2jxiA1 ILE 33 H 0.03 0.35 -0.49 -0.55 8.25 7.60 2jxiA1 ILE 33 HA 0.01 0.03 0.35 -0.75 4.18 3.81 2jxiA1 ILE 33 HB -0.03 0.15 0.11 -0.04 1.89 2.09 2jxiA1 ILE 33 HG12 0.03 -0.06 0.02 -0.04 1.49 1.44 2jxiA1 ILE 33 HG13 0.07 0.32 0.10 -0.04 1.21 1.65 2jxiA1 ILE 33 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2jxiA1 ILE 33 HD13 0.11 -0.02 0.01 -0.04 0.88 0.94 2jxiA1 LYS 34 H -0.16 0.31 -0.18 -0.55 8.42 7.83 2jxiA1 LYS 34 HA -0.09 0.09 0.59 -0.75 4.32 4.16 2jxiA1 LYS 34 HB2 -0.24 -0.02 0.07 -0.04 1.87 1.63 2jxiA1 LYS 34 HB3 -0.25 0.01 0.05 -0.04 1.79 1.56 2jxiA1 LYS 34 HG2 -0.55 0.20 0.14 -0.04 1.46 1.21 2jxiA1 LYS 34 HG3 -0.56 -0.01 -0.16 -0.04 1.46 0.69 2jxiA1 LYS 34 HD2 -0.50 -0.05 -0.01 -0.04 1.69 1.09 2jxiA1 LYS 34 HD3 -0.57 0.01 0.03 -0.04 1.68 1.11 2jxiA1 LYS 34 HE2 -1.25 0.01 0.01 -0.04 2.99 1.72 2jxiA1 LYS 34 HE3 -2.29 -0.02 0.04 -0.04 2.99 0.68 2jxiA1 GLN 35 H -0.11 0.31 -0.24 -0.55 8.47 7.88 2jxiA1 GLN 35 HE21 0.15 -0.01 0.02 -0.04 6.97 7.08 2jxiA1 GLN 35 HE22 0.10 0.01 -0.02 -0.04 7.69 7.74 2jxiA1 GLN 35 HA 0.02 0.08 0.56 -0.75 4.36 4.26 2jxiA1 GLN 35 HB2 0.07 -0.01 0.05 -0.04 2.15 2.22 2jxiA1 GLN 35 HB3 0.11 -0.00 -0.03 -0.04 2.02 2.06 2jxiA1 GLN 35 HG2 -0.30 0.20 -0.01 -0.04 2.40 2.24 2jxiA1 GLN 35 HG3 0.31 -0.02 -0.10 -0.04 2.39 2.54 2jxiA1 ALA 36 H 0.03 0.66 -0.13 -0.55 8.40 8.40 2jxiA1 ALA 36 HA 0.07 0.05 0.37 -0.75 4.34 4.08 2jxiA1 ALA 36 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2jxiA1 ILE 37 H 0.04 0.31 -0.19 -0.55 8.25 7.86 2jxiA1 ILE 37 HA 0.06 0.06 0.42 -0.75 4.18 3.96 2jxiA1 ILE 37 HB 0.00 0.01 0.09 -0.04 1.89 1.96 2jxiA1 ILE 37 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 2jxiA1 ILE 37 HG13 0.09 0.00 -0.20 -0.04 1.21 1.06 2jxiA1 ILE 37 HG23 0.04 0.04 0.06 -0.04 0.93 1.03 2jxiA1 ILE 37 HD13 0.01 -0.01 0.03 -0.04 0.88 0.88 2jxiA1 PHE 38 H 0.18 0.32 -0.34 -0.55 8.34 7.94 2jxiA1 PHE 38 HA 0.01 0.03 0.44 -0.75 4.62 4.36 2jxiA1 PHE 38 HB2 -0.04 0.13 0.16 -0.04 3.15 3.36 2jxiA1 PHE 38 HB3 -0.02 0.07 0.15 -0.04 3.06 3.22 2jxiA1 PHE 38 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 2jxiA1 PHE 38 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 2jxiA1 PHE 38 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 2jxiA1 ASN 39 H 0.16 0.69 -0.16 -0.55 8.53 8.68 2jxiA1 ASN 39 HD21 0.08 -0.00 0.01 -0.04 7.03 7.07 2jxiA1 ASN 39 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 2jxiA1 ASN 39 HA -0.00 0.03 0.44 -0.75 4.76 4.48 2jxiA1 ASN 39 HB2 0.12 0.05 0.09 -0.04 2.88 3.10 2jxiA1 ASN 39 HB3 0.09 0.07 0.08 -0.04 2.79 3.00 2jxiA1 TYR 40 H 0.15 0.38 -0.40 -0.55 8.29 7.87 2jxiA1 TYR 40 HA -0.02 0.03 0.44 -0.75 4.56 4.25 2jxiA1 TYR 40 HB2 -0.01 0.04 0.13 -0.04 3.06 3.19 2jxiA1 TYR 40 HB3 -0.02 0.25 0.22 -0.04 2.98 3.39 2jxiA1 TYR 40 HD2 -0.02 0.02 -0.01 -0.04 7.15 7.11 2jxiA1 TYR 40 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 2jxiA1 LEU 41 H -0.02 0.42 -0.19 -0.55 8.37 8.03 2jxiA1 LEU 41 HA -0.28 0.02 0.46 -0.75 4.35 3.80 2jxiA1 LEU 41 HB2 -0.24 0.17 0.12 -0.04 1.64 1.65 2jxiA1 LEU 41 HB3 -0.17 -0.05 0.05 -0.04 1.64 1.44 2jxiA1 LEU 41 HG 0.07 0.13 0.09 -0.04 1.64 1.89 2jxiA1 LEU 41 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2jxiA1 LEU 41 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2jxiA1 GLU 42 H -0.19 0.25 -0.43 -0.55 8.60 7.68 2jxiA1 GLU 42 HA -0.17 0.03 0.50 -0.75 4.29 3.89 2jxiA1 GLU 42 HB2 -0.25 0.07 0.11 -0.04 2.09 1.98 2jxiA1 GLU 42 HB3 -0.08 0.11 0.14 -0.04 1.99 2.13 2jxiA1 GLU 42 HG2 -0.04 0.02 -0.08 -0.04 2.34 2.19 2jxiA1 GLU 42 HG3 -0.09 -0.03 0.05 -0.04 2.34 2.23 2jxiA1 LYS 43 H -0.11 0.51 -0.18 -0.55 8.42 8.08 2jxiA1 LYS 43 HA -0.06 0.06 0.53 -0.75 4.32 4.11 2jxiA1 LYS 43 HB2 -0.08 0.09 0.15 -0.04 1.87 2.00 2jxiA1 LYS 43 HB3 -0.05 -0.05 -0.00 -0.04 1.79 1.64 2jxiA1 LYS 43 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 2jxiA1 LYS 43 HG3 -0.01 0.07 0.02 -0.04 1.46 1.50 2jxiA1 LYS 43 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2jxiA1 LYS 43 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 2jxiA1 LYS 43 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.92 2jxiA1 LYS 43 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jxiA1 LEU 44 H -0.21 0.21 -0.26 -0.55 8.37 7.57 2jxiA1 LEU 44 HA -0.11 0.17 0.84 -0.75 4.35 4.50 2jxiA1 LEU 44 HB2 -0.15 -0.03 0.02 -0.04 1.64 1.44 2jxiA1 LEU 44 HB3 -0.20 -0.03 0.03 -0.04 1.64 1.40 2jxiA1 LEU 44 HG -0.37 0.16 0.20 -0.04 1.64 1.58 2jxiA1 LEU 44 HD13 -0.19 -0.03 -0.06 -0.04 0.93 0.61 2jxiA1 LEU 44 HD23 -0.72 -0.04 -0.04 -0.04 0.89 0.05 2jxiA1 GLU 45 H -0.15 0.34 -0.17 -0.55 8.60 8.08 2jxiA1 GLU 45 HA -0.10 0.11 0.22 -0.75 4.29 3.76 2jxiA1 GLU 45 HB2 -0.06 0.11 -0.21 -0.04 2.09 1.89 2jxiA1 GLU 45 HB3 -0.06 -0.08 0.06 -0.04 1.99 1.87 2jxiA1 GLU 45 HG2 -0.08 -0.04 0.06 -0.04 2.34 2.24 2jxiA1 GLU 45 HG3 -0.07 0.25 -0.15 -0.04 2.34 2.32