============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 4.182 3.303 -14.410 -99.200 -91.000 PHE 14 1.000 19.303 11.517 -24.710 -99.200 -91.000 PHE 23 1.000 13.962 9.639 -22.458 -99.200 -91.000 TYR 36 0.840 8.364 11.544 -13.074 -99.200 -91.000 TYR 40 0.840 14.939 12.510 -13.277 -99.200 -91.000 PHE 43 1.000 17.899 8.535 -19.943 -99.200 -91.000 HIS 47 0.900 24.458 7.763 -23.219 -99.200 -91.000 HIS 81 0.900 7.536 -16.009 -15.793 -99.200 -91.000 HIS 82 0.900 5.299 -17.341 -7.790 -99.200 -91.000 HIS 83 0.900 9.412 -21.358 -12.052 -99.200 -91.000 HIS 84 0.900 10.094 -22.749 -3.962 -99.200 -91.000 HIS 85 0.900 19.294 -25.494 -6.481 -99.200 -91.000 HIS 86 0.900 13.069 -28.490 -8.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxtA2 MET 1 HA -0.00 -0.05 0.17 -0.75 4.52 3.88 2jxtA2 MET 1 HB2 -0.00 -0.02 -0.00 -0.04 2.15 2.08 2jxtA2 MET 1 HB3 -0.00 -0.00 0.04 -0.04 2.03 2.03 2jxtA2 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 2jxtA2 MET 1 HG3 -0.00 -0.02 -0.12 -0.04 2.56 2.38 2jxtA2 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2jxtA2 LYS 2 H -0.01 0.09 0.02 -0.55 8.42 7.96 2jxtA2 LYS 2 HA -0.02 -0.01 0.36 -0.75 4.32 3.90 2jxtA2 LYS 2 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.71 2jxtA2 LYS 2 HB3 -0.00 0.17 0.05 -0.04 1.79 1.97 2jxtA2 LYS 2 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.28 2jxtA2 LYS 2 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.36 2jxtA2 LYS 2 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2jxtA2 LYS 2 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2jxtA2 LYS 2 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2jxtA2 LYS 2 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2jxtA2 MET 3 H -0.00 0.54 0.39 -0.55 8.47 8.85 2jxtA2 MET 3 HA -0.01 -0.08 0.38 -0.75 4.52 4.06 2jxtA2 MET 3 HB2 0.00 -0.05 0.17 -0.04 2.15 2.23 2jxtA2 MET 3 HB3 0.00 0.06 0.11 -0.04 2.03 2.16 2jxtA2 MET 3 HG2 -0.00 0.25 -0.12 -0.04 2.63 2.72 2jxtA2 MET 3 HG3 -0.00 -0.09 0.07 -0.04 2.56 2.49 2jxtA2 MET 3 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 2jxtA2 LYS 4 H -0.01 0.02 0.18 -0.55 8.42 8.05 2jxtA2 LYS 4 HA -0.01 0.11 0.48 -0.75 4.32 4.14 2jxtA2 LYS 4 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.85 2jxtA2 LYS 4 HB3 -0.02 0.01 0.08 -0.04 1.79 1.81 2jxtA2 LYS 4 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 2jxtA2 LYS 4 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 2jxtA2 LYS 4 HD2 -0.01 0.11 0.10 -0.04 1.69 1.84 2jxtA2 LYS 4 HD3 -0.01 -0.07 0.07 -0.04 1.68 1.63 2jxtA2 LYS 4 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 2jxtA2 LYS 4 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.93 2jxtA2 THR 5 H -0.01 0.08 0.10 -0.55 8.28 7.90 2jxtA2 THR 5 HA 0.01 0.11 0.36 -0.75 4.39 4.12 2jxtA2 THR 5 HB 0.01 0.02 -0.05 -0.04 4.32 4.26 2jxtA2 THR 5 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 2jxtA2 LYS 6 H 0.01 0.43 0.24 -0.55 8.42 8.56 2jxtA2 LYS 6 HA -0.15 0.12 0.72 -0.75 4.32 4.25 2jxtA2 LYS 6 HB2 -0.27 -0.01 0.02 -0.04 1.87 1.56 2jxtA2 LYS 6 HB3 -0.44 0.01 -0.01 -0.04 1.79 1.31 2jxtA2 LYS 6 HG2 -0.09 0.01 -0.04 -0.04 1.46 1.30 2jxtA2 LYS 6 HG3 -0.02 0.09 0.06 -0.04 1.46 1.56 2jxtA2 LYS 6 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.51 2jxtA2 LYS 6 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2jxtA2 LYS 6 HE2 0.15 0.24 -0.01 -0.04 2.99 3.33 2jxtA2 LYS 6 HE3 0.28 -0.05 -0.13 -0.04 2.99 3.06 2jxtA2 ILE 7 H -0.25 0.37 0.15 -0.55 8.25 7.98 2jxtA2 ILE 7 HA -0.08 0.14 0.82 -0.75 4.18 4.30 2jxtA2 ILE 7 HB -0.11 0.06 -0.24 -0.04 1.89 1.56 2jxtA2 ILE 7 HG12 -0.04 -0.01 -0.23 -0.04 1.49 1.16 2jxtA2 ILE 7 HG13 -0.04 -0.03 -0.29 -0.04 1.21 0.82 2jxtA2 ILE 7 HG23 -0.02 -0.04 -0.42 -0.04 0.93 0.41 2jxtA2 ILE 7 HD13 -0.07 -0.04 -0.19 -0.04 0.88 0.54 2jxtA2 PHE 8 H 0.13 0.79 0.28 -0.55 8.34 8.98 2jxtA2 PHE 8 HA -0.02 0.34 1.07 -0.75 4.62 5.26 2jxtA2 PHE 8 HB2 -0.05 0.01 0.11 -0.04 3.15 3.19 2jxtA2 PHE 8 HB3 -0.04 -0.01 -0.08 -0.04 3.06 2.88 2jxtA2 PHE 8 HD2 -0.03 0.10 -0.18 -0.04 7.28 7.13 2jxtA2 PHE 8 HE2 -0.01 0.04 -0.20 -0.04 7.38 7.17 2jxtA2 PHE 8 HZ -0.01 -0.04 -0.23 -0.04 7.32 7.00 2jxtA2 ARG 9 H 0.08 0.62 0.20 -0.55 8.46 8.81 2jxtA2 ARG 9 HA 0.06 0.12 0.82 -0.75 4.34 4.59 2jxtA2 ARG 9 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.85 2jxtA2 ARG 9 HB3 0.03 -0.07 0.19 -0.04 1.80 1.91 2jxtA2 ARG 9 HG2 0.03 0.01 -0.21 -0.04 1.67 1.45 2jxtA2 ARG 9 HG3 0.04 -0.01 -0.17 -0.04 1.67 1.49 2jxtA2 ARG 9 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2jxtA2 ARG 9 HD3 0.02 0.04 -0.07 -0.04 3.22 3.16 2jxtA2 VAL 10 H 0.08 0.80 0.17 -0.55 8.24 8.74 2jxtA2 VAL 10 HA 0.01 0.13 0.67 -0.75 4.13 4.19 2jxtA2 VAL 10 HB 0.14 0.02 0.19 -0.04 2.12 2.43 2jxtA2 VAL 10 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 2jxtA2 VAL 10 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.79 2jxtA2 LYS 11 H -0.05 0.80 0.50 -0.55 8.42 9.12 2jxtA2 LYS 11 HA -0.21 0.30 1.07 -0.75 4.32 4.73 2jxtA2 LYS 11 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 2jxtA2 LYS 11 HB3 -0.07 -0.08 0.28 -0.04 1.79 1.88 2jxtA2 LYS 11 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 2jxtA2 LYS 11 HG3 -0.13 -0.01 -0.13 -0.04 1.46 1.15 2jxtA2 LYS 11 HD2 -0.14 0.36 0.19 -0.04 1.69 2.06 2jxtA2 LYS 11 HD3 -0.05 -0.07 0.02 -0.04 1.68 1.54 2jxtA2 LYS 11 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.87 2jxtA2 LYS 11 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 2jxtA2 GLY 12 H -0.73 0.67 0.35 -0.55 8.43 8.18 2jxtA2 GLY 12 HA2 -0.23 0.05 0.57 -0.51 4.01 3.88 2jxtA2 GLY 12 HA3 -0.52 0.03 0.46 -0.51 4.01 3.47 2jxtA2 LYS 13 H -0.00 0.81 0.35 -0.55 8.42 9.03 2jxtA2 LYS 13 HA 0.17 0.25 0.93 -0.75 4.32 4.92 2jxtA2 LYS 13 HB2 0.02 0.01 -0.01 -0.04 1.87 1.86 2jxtA2 LYS 13 HB3 0.00 -0.02 -0.19 -0.04 1.79 1.54 2jxtA2 LYS 13 HG2 -0.02 0.03 -0.27 -0.04 1.46 1.16 2jxtA2 LYS 13 HG3 -0.04 -0.09 -0.35 -0.04 1.46 0.93 2jxtA2 LYS 13 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 2jxtA2 LYS 13 HD3 -0.03 0.05 -0.16 -0.04 1.68 1.50 2jxtA2 LYS 13 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2jxtA2 LYS 13 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 2jxtA2 PHE 14 H 0.14 0.59 0.28 -0.55 8.34 8.80 2jxtA2 PHE 14 HA 0.03 0.33 0.96 -0.75 4.62 5.19 2jxtA2 PHE 14 HB2 -0.11 0.04 -0.10 -0.04 3.15 2.94 2jxtA2 PHE 14 HB3 -0.18 -0.08 -0.14 -0.04 3.06 2.62 2jxtA2 PHE 14 HD2 0.20 0.03 -0.17 -0.04 7.28 7.30 2jxtA2 PHE 14 HE2 0.04 0.01 -0.13 -0.04 7.38 7.26 2jxtA2 PHE 14 HZ -0.04 0.00 -0.06 -0.04 7.32 7.18 2jxtA2 LEU 15 H 0.09 0.50 0.11 -0.55 8.37 8.52 2jxtA2 LEU 15 HA -0.09 0.18 0.45 -0.75 4.35 4.13 2jxtA2 LEU 15 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 2jxtA2 LEU 15 HB3 0.02 -0.06 0.19 -0.04 1.64 1.76 2jxtA2 LEU 15 HG -0.00 0.02 -0.05 -0.04 1.64 1.56 2jxtA2 LEU 15 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.62 2jxtA2 LEU 15 HD23 -0.03 0.05 -0.32 -0.04 0.89 0.54 2jxtA2 MET 16 H -0.21 0.84 0.44 -0.55 8.47 8.99 2jxtA2 MET 16 HA 0.01 0.10 0.81 -0.75 4.52 4.68 2jxtA2 MET 16 HB2 0.00 0.03 -0.12 -0.04 2.15 2.03 2jxtA2 MET 16 HB3 -0.30 0.02 0.11 -0.04 2.03 1.82 2jxtA2 MET 16 HG2 -0.02 -0.01 -0.19 -0.04 2.63 2.37 2jxtA2 MET 16 HG3 0.06 0.01 0.05 -0.04 2.56 2.64 2jxtA2 MET 16 HE3 -0.06 -0.00 -0.04 -0.04 2.10 1.96 2jxtA2 GLY 17 H -0.00 0.20 0.13 -0.55 8.43 8.21 2jxtA2 GLY 17 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 2jxtA2 GLY 17 HA3 -0.02 0.12 0.49 -0.51 4.01 4.09 2jxtA2 ASP 18 H -0.02 0.07 -0.20 -0.55 8.40 7.70 2jxtA2 ASP 18 HA -0.02 0.01 0.19 -0.75 4.63 4.05 2jxtA2 ASP 18 HB2 -0.01 0.24 0.02 -0.04 2.71 2.91 2jxtA2 ASP 18 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.80 2jxtA2 LYS 19 H -0.06 0.21 -0.81 -0.55 8.42 7.21 2jxtA2 LYS 19 HA -0.05 0.14 0.83 -0.75 4.32 4.49 2jxtA2 LYS 19 HB2 -0.08 0.13 0.01 -0.04 1.87 1.90 2jxtA2 LYS 19 HB3 -0.06 -0.04 -0.01 -0.04 1.79 1.64 2jxtA2 LYS 19 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.27 2jxtA2 LYS 19 HG3 -0.03 0.24 -0.29 -0.04 1.46 1.34 2jxtA2 LYS 19 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2jxtA2 LYS 19 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 2jxtA2 LYS 19 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2jxtA2 LYS 19 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2jxtA2 LEU 20 H -0.06 0.16 0.08 -0.55 8.37 8.00 2jxtA2 LEU 20 HA -0.15 0.22 0.71 -0.75 4.35 4.38 2jxtA2 LEU 20 HB2 -0.05 -0.01 0.13 -0.04 1.64 1.68 2jxtA2 LEU 20 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.45 2jxtA2 LEU 20 HG -0.04 -0.02 -0.14 -0.04 1.64 1.40 2jxtA2 LEU 20 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2jxtA2 LEU 20 HD23 -0.03 0.02 -0.29 -0.04 0.89 0.55 2jxtA2 GLN 21 H -0.41 0.54 0.29 -0.55 8.47 8.34 2jxtA2 GLN 21 HA -0.10 0.21 0.89 -0.75 4.36 4.61 2jxtA2 GLN 21 HB2 -0.80 0.01 0.16 -0.04 2.15 1.48 2jxtA2 GLN 21 HB3 -0.09 0.03 -0.03 -0.04 2.02 1.89 2jxtA2 GLN 21 HG2 -0.12 -0.03 -0.02 -0.04 2.40 2.19 2jxtA2 GLN 21 HG3 -0.09 0.03 -0.02 -0.04 2.39 2.26 2jxtA2 GLN 21 HE21 -0.63 -0.01 0.15 -0.04 6.97 6.43 2jxtA2 GLN 21 HE22 -0.24 0.38 0.11 -0.04 7.69 7.90 2jxtA2 PRO 22 HA 0.02 0.26 0.79 -0.51 4.44 5.00 2jxtA2 PRO 22 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 2jxtA2 PRO 22 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 2jxtA2 PRO 22 HG2 0.03 0.00 0.18 -0.04 2.03 2.20 2jxtA2 PRO 22 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2jxtA2 PRO 22 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 2jxtA2 PRO 22 HD3 -0.02 0.24 0.26 -0.04 3.65 4.09 2jxtA2 PHE 23 H -0.01 0.49 0.36 -0.55 8.34 8.63 2jxtA2 PHE 23 HA 0.17 0.19 0.86 -0.75 4.62 5.08 2jxtA2 PHE 23 HB2 0.23 -0.06 0.03 -0.04 3.15 3.31 2jxtA2 PHE 23 HB3 0.39 0.05 -0.05 -0.04 3.06 3.41 2jxtA2 PHE 23 HD2 0.31 0.02 -0.23 -0.04 7.28 7.34 2jxtA2 PHE 23 HE2 0.04 0.04 -0.32 -0.04 7.38 7.10 2jxtA2 PHE 23 HZ -0.07 -0.03 -0.28 -0.04 7.32 6.90 2jxtA2 THR 24 H 0.30 0.17 0.07 -0.55 8.28 8.26 2jxtA2 THR 24 HA 0.05 0.35 0.82 -0.75 4.39 4.86 2jxtA2 THR 24 HB 0.08 -0.03 0.14 -0.04 4.32 4.46 2jxtA2 THR 24 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.00 2jxtA2 LYS 25 H 0.26 0.72 0.20 -0.55 8.42 9.04 2jxtA2 LYS 25 HA 0.12 0.12 0.88 -0.75 4.32 4.69 2jxtA2 LYS 25 HB2 0.36 0.01 0.11 -0.04 1.87 2.31 2jxtA2 LYS 25 HB3 0.12 0.02 -0.08 -0.04 1.79 1.81 2jxtA2 LYS 25 HG2 0.35 -0.06 -0.19 -0.04 1.46 1.51 2jxtA2 LYS 25 HG3 0.09 -0.00 -0.06 -0.04 1.46 1.45 2jxtA2 LYS 25 HD2 0.03 0.06 0.00 -0.04 1.69 1.75 2jxtA2 LYS 25 HD3 -0.19 0.01 -0.04 -0.04 1.68 1.42 2jxtA2 LYS 25 HE2 -0.11 -0.02 -0.04 -0.04 2.99 2.78 2jxtA2 LYS 25 HE3 0.00 0.05 -0.02 -0.04 2.99 2.98 2jxtA2 GLU 26 H 0.06 0.17 0.21 -0.55 8.60 8.48 2jxtA2 GLU 26 HA 0.06 0.39 1.04 -0.75 4.29 5.03 2jxtA2 GLU 26 HB2 0.02 -0.10 0.19 -0.04 2.09 2.17 2jxtA2 GLU 26 HB3 0.02 0.03 -0.05 -0.04 1.99 1.94 2jxtA2 GLU 26 HG2 0.03 0.04 -0.06 -0.04 2.34 2.31 2jxtA2 GLU 26 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 2jxtA2 LEU 27 H 0.08 0.73 0.35 -0.55 8.37 9.00 2jxtA2 LEU 27 HA 0.03 0.04 0.65 -0.75 4.35 4.32 2jxtA2 LEU 27 HB2 0.02 0.05 0.07 -0.04 1.64 1.74 2jxtA2 LEU 27 HB3 0.02 0.02 -0.20 -0.04 1.64 1.44 2jxtA2 LEU 27 HG 0.06 0.01 -0.18 -0.04 1.64 1.49 2jxtA2 LEU 27 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.80 2jxtA2 LEU 27 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 2jxtA2 ASN 28 H 0.03 0.11 0.13 -0.55 8.53 8.25 2jxtA2 ASN 28 HA 0.06 0.22 0.73 -0.75 4.76 5.02 2jxtA2 ASN 28 HB2 0.01 0.05 -0.16 -0.04 2.88 2.74 2jxtA2 ASN 28 HB3 0.00 -0.03 -0.08 -0.04 2.79 2.64 2jxtA2 ASN 28 HD21 0.03 0.00 -0.32 -0.04 7.03 6.69 2jxtA2 ASN 28 HD22 0.01 0.01 -0.09 -0.04 7.74 7.64 2jxtA2 ALA 29 H 0.15 0.85 0.28 -0.55 8.40 9.13 2jxtA2 ALA 29 HA 0.08 0.08 0.55 -0.75 4.34 4.30 2jxtA2 ALA 29 HB3 0.14 0.01 -0.22 -0.04 1.41 1.30 2jxtA2 ILE 30 H 0.07 0.17 0.14 -0.55 8.25 8.07 2jxtA2 ILE 30 HA 0.07 0.13 0.56 -0.75 4.18 4.19 2jxtA2 ILE 30 HB 0.04 -0.08 0.11 -0.04 1.89 1.92 2jxtA2 ILE 30 HG12 0.02 0.06 0.02 -0.04 1.49 1.55 2jxtA2 ILE 30 HG13 0.03 0.09 -0.00 -0.04 1.21 1.28 2jxtA2 ILE 30 HG23 0.03 0.02 -0.08 -0.04 0.93 0.87 2jxtA2 ILE 30 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 2jxtA2 ARG 31 H 0.07 0.09 -0.06 -0.55 8.46 8.02 2jxtA2 ARG 31 HA 0.16 0.25 0.52 -0.75 4.34 4.51 2jxtA2 ARG 31 HB2 0.04 -0.04 0.11 -0.04 1.90 1.97 2jxtA2 ARG 31 HB3 0.05 0.22 -0.21 -0.04 1.80 1.83 2jxtA2 ARG 31 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 2jxtA2 ARG 31 HG3 0.01 -0.30 -0.21 -0.04 1.67 1.14 2jxtA2 ARG 31 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 2jxtA2 ARG 31 HD3 0.02 0.04 -0.04 -0.04 3.22 3.21 2jxtA2 GLU 32 H -0.03 0.25 0.11 -0.55 8.60 8.38 2jxtA2 GLU 32 HA -0.75 0.12 0.27 -0.75 4.29 3.18 2jxtA2 GLU 32 HB2 -0.04 0.00 0.10 -0.04 2.09 2.12 2jxtA2 GLU 32 HB3 -0.13 0.04 0.02 -0.04 1.99 1.88 2jxtA2 GLU 32 HG2 -0.04 0.07 0.01 -0.04 2.34 2.34 2jxtA2 GLU 32 HG3 -0.38 0.03 -0.02 -0.04 2.34 1.94 2jxtA2 GLU 33 H 0.00 0.11 -0.23 -0.55 8.60 7.93 2jxtA2 GLU 33 HA 0.23 0.10 0.39 -0.75 4.29 4.25 2jxtA2 GLU 33 HB2 0.03 0.01 -0.03 -0.04 2.09 2.07 2jxtA2 GLU 33 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 2jxtA2 GLU 33 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 2jxtA2 GLU 33 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 2jxtA2 GLU 34 H -0.03 0.39 -0.52 -0.55 8.60 7.90 2jxtA2 GLU 34 HA 0.02 0.13 0.54 -0.75 4.29 4.23 2jxtA2 GLU 34 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 2jxtA2 GLU 34 HB3 0.01 0.05 0.19 -0.04 1.99 2.19 2jxtA2 GLU 34 HG2 0.02 -0.06 -0.05 -0.04 2.34 2.21 2jxtA2 GLU 34 HG3 0.03 -0.07 0.08 -0.04 2.34 2.34 2jxtA2 ILE 35 H -0.14 0.37 -0.41 -0.55 8.25 7.51 2jxtA2 ILE 35 HA -0.15 0.14 0.46 -0.75 4.18 3.88 2jxtA2 ILE 35 HB -0.72 0.06 0.15 -0.04 1.89 1.33 2jxtA2 ILE 35 HG12 -0.38 0.04 -0.12 -0.04 1.49 0.98 2jxtA2 ILE 35 HG13 -0.54 0.01 0.02 -0.04 1.21 0.66 2jxtA2 ILE 35 HG23 -0.30 -0.01 -0.17 -0.04 0.93 0.41 2jxtA2 ILE 35 HD13 -1.11 -0.00 -0.04 -0.04 0.88 -0.32 2jxtA2 TYR 36 H -0.20 0.24 -0.04 -0.55 8.29 7.74 2jxtA2 TYR 36 HA -0.45 0.04 0.19 -0.75 4.56 3.59 2jxtA2 TYR 36 HB2 -0.10 0.03 0.10 -0.04 3.06 3.05 2jxtA2 TYR 36 HB3 -0.28 0.04 0.01 -0.04 2.98 2.71 2jxtA2 TYR 36 HD2 -0.05 0.02 0.05 -0.04 7.15 7.13 2jxtA2 TYR 36 HE2 -0.05 -0.01 -0.13 -0.04 6.85 6.62 2jxtA2 GLU 37 H 0.03 0.19 -0.20 -0.55 8.60 8.07 2jxtA2 GLU 37 HA 0.12 0.04 0.33 -0.75 4.29 4.02 2jxtA2 GLU 37 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 2jxtA2 GLU 37 HB3 0.05 0.03 -0.01 -0.04 1.99 2.03 2jxtA2 GLU 37 HG2 0.08 0.00 0.06 -0.04 2.34 2.44 2jxtA2 GLU 37 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 2jxtA2 ARG 38 H -0.06 0.29 -0.34 -0.55 8.46 7.80 2jxtA2 ARG 38 HA -0.00 0.04 0.37 -0.75 4.34 3.99 2jxtA2 ARG 38 HB2 -0.05 0.14 0.15 -0.04 1.90 2.11 2jxtA2 ARG 38 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.76 2jxtA2 ARG 38 HG2 -0.02 0.09 0.12 -0.04 1.67 1.83 2jxtA2 ARG 38 HG3 -0.01 0.07 0.11 -0.04 1.67 1.80 2jxtA2 ARG 38 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 2jxtA2 ARG 38 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 2jxtA2 LEU 39 H -0.14 0.47 -0.13 -0.55 8.37 8.02 2jxtA2 LEU 39 HA 0.06 0.01 0.54 -0.75 4.35 4.21 2jxtA2 LEU 39 HB2 -0.24 0.11 0.06 -0.04 1.64 1.53 2jxtA2 LEU 39 HB3 0.11 -0.03 -0.06 -0.04 1.64 1.61 2jxtA2 LEU 39 HG -0.06 0.08 -0.07 -0.04 1.64 1.55 2jxtA2 LEU 39 HD13 0.05 -0.00 -0.11 -0.04 0.93 0.83 2jxtA2 LEU 39 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 2jxtA2 TYR 40 H -0.25 0.62 -0.06 -0.55 8.29 8.04 2jxtA2 TYR 40 HA 0.06 0.03 0.37 -0.75 4.56 4.27 2jxtA2 TYR 40 HB2 0.05 0.12 0.07 -0.04 3.06 3.26 2jxtA2 TYR 40 HB3 0.03 -0.07 0.06 -0.04 2.98 2.97 2jxtA2 TYR 40 HD2 0.02 -0.02 -0.13 -0.04 7.15 6.98 2jxtA2 TYR 40 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.76 2jxtA2 SER 41 H 0.10 0.35 -0.47 -0.55 8.46 7.89 2jxtA2 SER 41 HA 0.07 0.07 0.55 -0.75 4.49 4.43 2jxtA2 SER 41 HB2 0.04 0.02 0.09 -0.04 3.95 4.07 2jxtA2 SER 41 HB3 0.02 0.18 0.23 -0.04 3.93 4.32 2jxtA2 GLU 42 H 0.02 0.56 0.07 -0.55 8.60 8.70 2jxtA2 GLU 42 HA -0.07 0.03 0.37 -0.75 4.29 3.86 2jxtA2 GLU 42 HB2 -0.09 0.05 0.16 -0.04 2.09 2.17 2jxtA2 GLU 42 HB3 -0.17 0.01 0.21 -0.04 1.99 2.00 2jxtA2 GLU 42 HG2 -0.36 -0.03 -0.20 -0.04 2.34 1.71 2jxtA2 GLU 42 HG3 -0.17 -0.01 0.05 -0.04 2.34 2.17 2jxtA2 PHE 43 H 0.11 0.65 0.03 -0.55 8.34 8.57 2jxtA2 PHE 43 HA -0.09 -0.04 0.40 -0.75 4.62 4.12 2jxtA2 PHE 43 HB2 -0.04 0.14 0.03 -0.04 3.15 3.23 2jxtA2 PHE 43 HB3 -0.11 0.00 -0.05 -0.04 3.06 2.86 2jxtA2 PHE 43 HD2 -0.34 0.14 -0.02 -0.04 7.28 7.02 2jxtA2 PHE 43 HE2 -0.80 -0.01 -0.08 -0.04 7.38 6.45 2jxtA2 PHE 43 HZ -1.33 -0.04 -0.11 -0.04 7.32 5.79 2jxtA2 GLY 44 H 0.14 0.28 -0.57 -0.55 8.43 7.73 2jxtA2 GLY 44 HA2 0.07 -0.06 0.21 -0.51 4.01 3.73 2jxtA2 GLY 44 HA3 0.06 0.14 0.25 -0.51 4.01 3.96 2jxtA2 SER 45 H -0.01 0.37 -0.44 -0.55 8.46 7.83 2jxtA2 SER 45 HA -0.02 0.12 0.74 -0.75 4.49 4.57 2jxtA2 SER 45 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2jxtA2 SER 45 HB3 -0.07 0.04 0.27 -0.04 3.93 4.13 2jxtA2 LYS 46 H -0.13 0.61 0.22 -0.55 8.42 8.57 2jxtA2 LYS 46 HA -0.20 0.06 0.32 -0.75 4.32 3.74 2jxtA2 LYS 46 HB2 -0.47 -0.01 0.03 -0.04 1.87 1.38 2jxtA2 LYS 46 HB3 -0.23 -0.03 0.10 -0.04 1.79 1.58 2jxtA2 LYS 46 HG2 -0.27 0.26 -0.04 -0.04 1.46 1.37 2jxtA2 LYS 46 HG3 -0.23 -0.01 0.00 -0.04 1.46 1.19 2jxtA2 LYS 46 HD2 -0.60 -0.06 -0.11 -0.04 1.69 0.89 2jxtA2 LYS 46 HD3 -0.21 0.01 -0.06 -0.04 1.68 1.38 2jxtA2 LYS 46 HE2 -0.21 0.02 -0.00 -0.04 2.99 2.75 2jxtA2 LYS 46 HE3 -0.26 -0.01 -0.03 -0.04 2.99 2.64 2jxtA2 HIS 47 H -0.04 0.28 -0.07 -0.55 8.41 8.03 2jxtA2 HIS 47 HA 0.01 0.21 0.82 -0.75 4.63 4.91 2jxtA2 HIS 47 HB2 0.01 -0.03 0.04 -0.04 3.26 3.25 2jxtA2 HIS 47 HB3 0.07 -0.01 0.13 -0.04 3.20 3.35 2jxtA2 HIS 47 HD2 -0.23 -0.05 -0.10 -0.04 6.97 6.55 2jxtA2 HIS 47 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2jxtA2 ARG 48 H 0.03 0.06 -0.41 -0.55 8.46 7.59 2jxtA2 ARG 48 HA 0.04 0.33 0.33 -0.75 4.34 4.29 2jxtA2 ARG 48 HB2 0.05 0.08 -0.03 -0.04 1.90 1.97 2jxtA2 ARG 48 HB3 0.03 -0.08 0.18 -0.04 1.80 1.89 2jxtA2 ARG 48 HG2 0.01 0.18 0.00 -0.04 1.67 1.82 2jxtA2 ARG 48 HG3 0.02 -0.05 -0.38 -0.04 1.67 1.23 2jxtA2 ARG 48 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2jxtA2 ARG 48 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 2jxtA2 VAL 49 H 0.13 0.30 -0.54 -0.55 8.24 7.58 2jxtA2 VAL 49 HA 0.08 0.14 0.45 -0.75 4.13 4.05 2jxtA2 VAL 49 HB 0.13 -0.13 -0.08 -0.04 2.12 2.01 2jxtA2 VAL 49 HG13 0.07 0.00 -0.18 -0.04 0.97 0.83 2jxtA2 VAL 49 HG23 0.18 0.01 -0.11 -0.04 0.95 0.99 2jxtA2 PRO 50 HA -0.03 0.17 0.56 -0.51 4.44 4.63 2jxtA2 PRO 50 HB2 -0.06 -0.16 0.10 -0.04 2.28 2.12 2jxtA2 PRO 50 HB3 -0.02 0.14 0.12 -0.04 2.02 2.22 2jxtA2 PRO 50 HG2 -0.01 -0.13 0.06 -0.04 2.03 1.90 2jxtA2 PRO 50 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 2jxtA2 PRO 50 HD2 0.03 0.05 0.24 -0.04 3.68 3.96 2jxtA2 PRO 50 HD3 0.03 0.42 0.33 -0.04 3.65 4.38 2jxtA2 ARG 51 H -0.23 0.21 0.17 -0.55 8.46 8.06 2jxtA2 ARG 51 HA -0.33 0.08 0.40 -0.75 4.34 3.73 2jxtA2 ARG 51 HB2 -0.74 0.06 0.08 -0.04 1.90 1.27 2jxtA2 ARG 51 HB3 -1.74 0.00 0.11 -0.04 1.80 0.13 2jxtA2 ARG 51 HG2 -0.30 -0.05 0.12 -0.04 1.67 1.40 2jxtA2 ARG 51 HG3 -0.25 0.05 -0.10 -0.04 1.67 1.33 2jxtA2 ARG 51 HD2 -0.29 0.01 -0.02 -0.04 3.22 2.88 2jxtA2 ARG 51 HD3 -0.43 -0.01 0.01 -0.04 3.22 2.75 2jxtA2 SER 52 H -0.12 0.01 -0.33 -0.55 8.46 7.48 2jxtA2 SER 52 HA -0.06 0.10 0.49 -0.75 4.49 4.27 2jxtA2 SER 52 HB2 -0.05 -0.02 0.07 -0.04 3.95 3.91 2jxtA2 SER 52 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.83 2jxtA2 LYS 53 H -0.04 0.35 -0.32 -0.55 8.42 7.86 2jxtA2 LYS 53 HA 0.01 0.16 0.77 -0.75 4.32 4.51 2jxtA2 LYS 53 HB2 0.03 0.10 0.07 -0.04 1.87 2.03 2jxtA2 LYS 53 HB3 0.05 -0.06 0.14 -0.04 1.79 1.89 2jxtA2 LYS 53 HG2 0.00 -0.11 -0.11 -0.04 1.46 1.20 2jxtA2 LYS 53 HG3 0.03 0.05 0.03 -0.04 1.46 1.53 2jxtA2 LYS 53 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 2jxtA2 LYS 53 HD3 0.01 0.11 -0.11 -0.04 1.68 1.65 2jxtA2 LYS 53 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2jxtA2 LYS 53 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 2jxtA2 VAL 54 H -0.03 0.18 -0.01 -0.55 8.24 7.83 2jxtA2 VAL 54 HA 0.06 0.06 0.70 -0.75 4.13 4.20 2jxtA2 VAL 54 HB 0.04 -0.04 0.02 -0.04 2.12 2.10 2jxtA2 VAL 54 HG13 -0.08 -0.03 -0.22 -0.04 0.97 0.60 2jxtA2 VAL 54 HG23 -0.24 0.05 -0.22 -0.04 0.95 0.50 2jxtA2 LYS 55 H 0.21 0.52 0.23 -0.55 8.42 8.82 2jxtA2 LYS 55 HA 0.11 0.11 0.79 -0.75 4.32 4.57 2jxtA2 LYS 55 HB2 0.06 0.09 -0.21 -0.04 1.87 1.76 2jxtA2 LYS 55 HB3 0.07 0.00 0.13 -0.04 1.79 1.95 2jxtA2 LYS 55 HG2 0.04 -0.00 -0.24 -0.04 1.46 1.22 2jxtA2 LYS 55 HG3 0.05 0.02 0.00 -0.04 1.46 1.49 2jxtA2 LYS 55 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 2jxtA2 LYS 55 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 2jxtA2 LYS 55 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 2jxtA2 LYS 55 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2jxtA2 ILE 56 H 0.16 0.15 0.06 -0.55 8.25 8.07 2jxtA2 ILE 56 HA 0.03 0.02 0.57 -0.75 4.18 4.04 2jxtA2 ILE 56 HB 0.18 0.01 0.04 -0.04 1.89 2.08 2jxtA2 ILE 56 HG12 0.22 0.01 -0.16 -0.04 1.49 1.51 2jxtA2 ILE 56 HG13 0.23 -0.02 -0.11 -0.04 1.21 1.28 2jxtA2 ILE 56 HG23 -0.01 0.02 -0.26 -0.04 0.93 0.64 2jxtA2 ILE 56 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 2jxtA2 GLU 57 H -0.08 0.56 0.48 -0.55 8.60 9.01 2jxtA2 GLU 57 HA -0.00 0.17 0.91 -0.75 4.29 4.62 2jxtA2 GLU 57 HB2 -0.08 0.04 0.13 -0.04 2.09 2.14 2jxtA2 GLU 57 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 2jxtA2 GLU 57 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.23 2jxtA2 GLU 57 HG3 -0.07 -0.07 -0.03 -0.04 2.34 2.12 2jxtA2 GLU 58 H -0.05 0.45 0.36 -0.55 8.60 8.81 2jxtA2 GLU 58 HA 0.00 0.20 0.91 -0.75 4.29 4.65 2jxtA2 GLU 58 HB2 -0.01 0.03 -0.12 -0.04 2.09 1.96 2jxtA2 GLU 58 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.99 2jxtA2 GLU 58 HG2 0.01 -0.03 -0.12 -0.04 2.34 2.15 2jxtA2 GLU 58 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 2jxtA2 ILE 59 H 0.02 0.21 0.10 -0.55 8.25 8.03 2jxtA2 ILE 59 HA 0.03 0.23 0.95 -0.75 4.18 4.64 2jxtA2 ILE 59 HB 0.01 -0.01 0.08 -0.04 1.89 1.94 2jxtA2 ILE 59 HG12 -0.06 0.02 -0.24 -0.04 1.49 1.17 2jxtA2 ILE 59 HG13 -0.03 -0.04 -0.48 -0.04 1.21 0.62 2jxtA2 ILE 59 HG23 0.05 -0.00 -0.25 -0.04 0.93 0.70 2jxtA2 ILE 59 HD13 -0.20 -0.00 -0.11 -0.04 0.88 0.52 2jxtA2 GLU 60 H 0.05 0.52 0.20 -0.55 8.60 8.83 2jxtA2 GLU 60 HA 0.05 0.11 0.71 -0.75 4.29 4.40 2jxtA2 GLU 60 HB2 0.03 -0.05 0.15 -0.04 2.09 2.17 2jxtA2 GLU 60 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 2jxtA2 GLU 60 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2jxtA2 GLU 60 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 2jxtA2 GLU 61 H 0.02 0.18 0.13 -0.55 8.60 8.38 2jxtA2 GLU 61 HA -0.26 0.22 0.95 -0.75 4.29 4.45 2jxtA2 GLU 61 HB2 0.08 -0.00 -0.01 -0.04 2.09 2.12 2jxtA2 GLU 61 HB3 -0.03 -0.02 0.21 -0.04 1.99 2.11 2jxtA2 GLU 61 HG2 -0.23 0.05 -0.17 -0.04 2.34 1.95 2jxtA2 GLU 61 HG3 -0.61 -0.00 -0.09 -0.04 2.34 1.60 2jxtA2 ILE 62 H -0.18 0.65 0.22 -0.55 8.25 8.39 2jxtA2 ILE 62 HA -0.07 0.15 0.73 -0.75 4.18 4.24 2jxtA2 ILE 62 HB -0.04 -0.06 0.05 -0.04 1.89 1.80 2jxtA2 ILE 62 HG12 -0.07 0.05 -0.23 -0.04 1.49 1.20 2jxtA2 ILE 62 HG13 -0.07 0.03 -0.40 -0.04 1.21 0.72 2jxtA2 ILE 62 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.67 2jxtA2 ILE 62 HD13 -0.02 -0.02 -0.34 -0.04 0.88 0.46 2jxtA2 SER 63 H -0.05 0.10 0.14 -0.55 8.46 8.10 2jxtA2 SER 63 HA -0.08 0.24 0.71 -0.75 4.49 4.60 2jxtA2 SER 63 HB2 -0.03 -0.07 0.07 -0.04 3.95 3.87 2jxtA2 SER 63 HB3 -0.04 0.05 0.12 -0.04 3.93 4.03 2jxtA2 PRO 64 HA -0.04 0.06 0.31 -0.51 4.44 4.26 2jxtA2 PRO 64 HB2 -0.06 0.07 -0.04 -0.04 2.28 2.21 2jxtA2 PRO 64 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 2jxtA2 PRO 64 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 2jxtA2 PRO 64 HG3 -0.06 0.12 0.06 -0.04 2.03 2.11 2jxtA2 PRO 64 HD2 -0.05 0.09 0.24 -0.04 3.68 3.92 2jxtA2 PRO 64 HD3 -0.06 0.24 0.20 -0.04 3.65 3.99 2jxtA2 GLU 65 H -0.03 0.08 -0.38 -0.55 8.60 7.73 2jxtA2 GLU 65 HA 0.01 0.20 0.55 -0.75 4.29 4.29 2jxtA2 GLU 65 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 2jxtA2 GLU 65 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2jxtA2 GLU 65 HG2 -0.02 -0.12 -0.03 -0.04 2.34 2.13 2jxtA2 GLU 65 HG3 -0.01 0.04 -0.23 -0.04 2.34 2.11 2jxtA2 GLU 66 H -0.02 0.35 -0.38 -0.55 8.60 8.00 2jxtA2 GLU 66 HA -0.01 0.19 0.66 -0.75 4.29 4.38 2jxtA2 GLU 66 HB2 -0.03 0.05 0.05 -0.04 2.09 2.12 2jxtA2 GLU 66 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.01 2jxtA2 GLU 66 HG2 -0.01 0.09 -0.05 -0.04 2.34 2.32 2jxtA2 GLU 66 HG3 -0.02 -0.10 -0.06 -0.04 2.34 2.12 2jxtA2 VAL 67 H -0.01 0.16 -0.41 -0.55 8.24 7.43 2jxtA2 VAL 67 HA -0.00 -0.05 0.31 -0.75 4.13 3.63 2jxtA2 VAL 67 HB -0.00 0.12 0.01 -0.04 2.12 2.20 2jxtA2 VAL 67 HG13 0.00 -0.06 -0.12 -0.04 0.97 0.75 2jxtA2 VAL 67 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.77 2jxtA2 GLN 68 H 0.01 0.05 0.17 -0.55 8.47 8.14 2jxtA2 GLN 68 HA 0.01 0.22 0.66 -0.75 4.36 4.49 2jxtA2 GLN 68 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 2jxtA2 GLN 68 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 2jxtA2 GLN 68 HG2 0.01 0.01 0.06 -0.04 2.40 2.44 2jxtA2 GLN 68 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 2jxtA2 GLN 68 HE21 0.00 0.14 -0.50 -0.04 6.97 6.57 2jxtA2 GLN 68 HE22 0.00 -0.01 -0.18 -0.04 7.69 7.46 2jxtA2 ASP 69 H 0.01 -0.04 0.04 -0.55 8.40 7.86 2jxtA2 ASP 69 HA 0.01 0.17 0.52 -0.75 4.63 4.57 2jxtA2 ASP 69 HB2 0.01 0.03 0.20 -0.04 2.71 2.91 2jxtA2 ASP 69 HB3 0.01 -0.07 0.14 -0.04 2.70 2.73 2jxtA2 PRO 70 HA 0.01 0.16 0.32 -0.51 4.44 4.41 2jxtA2 PRO 70 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 2jxtA2 PRO 70 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 2jxtA2 PRO 70 HG2 -0.00 -0.05 0.14 -0.04 2.03 2.08 2jxtA2 PRO 70 HG3 -0.00 0.10 0.11 -0.04 2.03 2.21 2jxtA2 PRO 70 HD2 -0.00 0.02 0.28 -0.04 3.68 3.93 2jxtA2 PRO 70 HD3 0.00 0.34 0.30 -0.04 3.65 4.25 2jxtA2 VAL 71 H -0.01 0.13 -0.09 -0.55 8.24 7.72 2jxtA2 VAL 71 HA -0.00 0.14 0.34 -0.75 4.13 3.85 2jxtA2 VAL 71 HB -0.02 -0.06 0.11 -0.04 2.12 2.11 2jxtA2 VAL 71 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.86 2jxtA2 VAL 71 HG23 -0.02 0.02 0.05 -0.04 0.95 0.97 2jxtA2 VAL 72 H -0.00 0.08 -0.13 -0.55 8.24 7.64 2jxtA2 VAL 72 HA -0.00 0.10 0.46 -0.75 4.13 3.94 2jxtA2 VAL 72 HB 0.00 0.02 -0.00 -0.04 2.12 2.10 2jxtA2 VAL 72 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.72 2jxtA2 VAL 72 HG23 -0.00 0.11 0.16 -0.04 0.95 1.17 2jxtA2 LYS 73 H 0.00 0.38 -0.25 -0.55 8.42 7.99 2jxtA2 LYS 73 HA -0.01 0.03 0.41 -0.75 4.32 4.00 2jxtA2 LYS 73 HB2 0.00 0.01 -0.02 -0.04 1.87 1.82 2jxtA2 LYS 73 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 2jxtA2 LYS 73 HG2 0.02 -0.07 -0.20 -0.04 1.46 1.17 2jxtA2 LYS 73 HG3 0.01 0.19 0.11 -0.04 1.46 1.72 2jxtA2 LYS 73 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 2jxtA2 LYS 73 HD3 0.01 0.28 -0.04 -0.04 1.68 1.88 2jxtA2 LYS 73 HE2 0.01 -0.01 -0.27 -0.04 2.99 2.68 2jxtA2 LYS 73 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.82 2jxtA2 ALA 74 H 0.01 0.54 -0.24 -0.55 8.40 8.17 2jxtA2 ALA 74 HA 0.03 0.01 0.44 -0.75 4.34 4.07 2jxtA2 ALA 74 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2jxtA2 LEU 75 H 0.00 0.33 -0.35 -0.55 8.37 7.80 2jxtA2 LEU 75 HA 0.00 0.03 0.36 -0.75 4.35 3.99 2jxtA2 LEU 75 HB2 -0.00 0.13 0.19 -0.04 1.64 1.92 2jxtA2 LEU 75 HB3 -0.00 0.07 0.14 -0.04 1.64 1.81 2jxtA2 LEU 75 HG -0.00 0.00 0.07 -0.04 1.64 1.67 2jxtA2 LEU 75 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2jxtA2 LEU 75 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 2jxtA2 VAL 76 H -0.01 0.37 -0.31 -0.55 8.24 7.74 2jxtA2 VAL 76 HA -0.02 0.13 0.78 -0.75 4.13 4.27 2jxtA2 VAL 76 HB -0.04 0.06 0.13 -0.04 2.12 2.23 2jxtA2 VAL 76 HG13 -0.05 -0.02 -0.01 -0.04 0.97 0.86 2jxtA2 VAL 76 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.86 2jxtA2 GLN 77 H -0.03 0.67 0.12 -0.55 8.47 8.68 2jxtA2 GLN 77 HA -0.27 -0.04 0.38 -0.75 4.36 3.68 2jxtA2 GLN 77 HB2 0.03 0.07 0.09 -0.04 2.15 2.30 2jxtA2 GLN 77 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 2jxtA2 GLN 77 HG2 -0.11 -0.10 -0.03 -0.04 2.40 2.12 2jxtA2 GLN 77 HG3 -0.03 0.15 0.07 -0.04 2.39 2.55 2jxtA2 GLN 77 HE21 0.05 -0.10 -0.11 -0.04 6.97 6.77 2jxtA2 GLN 77 HE22 0.08 0.02 -0.03 -0.04 7.69 7.72 2jxtA2 ARG 78 H -0.00 0.43 -0.46 -0.55 8.46 7.88 2jxtA2 ARG 78 HA 0.07 0.05 0.40 -0.75 4.34 4.12 2jxtA2 ARG 78 HB2 0.03 -0.05 -0.01 -0.04 1.90 1.83 2jxtA2 ARG 78 HB3 0.03 0.08 0.07 -0.04 1.80 1.94 2jxtA2 ARG 78 HG2 0.00 0.13 -0.16 -0.04 1.67 1.60 2jxtA2 ARG 78 HG3 0.01 -0.04 -0.13 -0.04 1.67 1.46 2jxtA2 ARG 78 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.08 2jxtA2 ARG 78 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.13 2jxtA2 LEU 79 H -0.01 0.27 -0.28 -0.55 8.37 7.80 2jxtA2 LEU 79 HA 0.04 0.14 0.57 -0.75 4.35 4.34 2jxtA2 LEU 79 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.62 2jxtA2 LEU 79 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.62 2jxtA2 LEU 79 HG -0.02 0.21 0.20 -0.04 1.64 1.99 2jxtA2 LEU 79 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.76 2jxtA2 LEU 79 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.88 2jxtA2 GLU 80 H -0.07 0.33 -0.07 -0.55 8.60 8.24 2jxtA2 GLU 80 HA 0.03 0.06 0.60 -0.75 4.29 4.23 2jxtA2 GLU 80 HB2 -0.38 -0.01 0.14 -0.04 2.09 1.80 2jxtA2 GLU 80 HB3 -0.22 -0.03 0.02 -0.04 1.99 1.72 2jxtA2 GLU 80 HG2 -0.09 0.14 0.02 -0.04 2.34 2.37 2jxtA2 GLU 80 HG3 -0.12 -0.08 -0.04 -0.04 2.34 2.05 2jxtA2 HIS 81 H -0.25 0.60 -0.10 -0.55 8.41 8.12 2jxtA2 HIS 81 HA -0.24 0.06 0.55 -0.75 4.63 4.25 2jxtA2 HIS 81 HB2 0.06 0.11 0.18 -0.04 3.26 3.58 2jxtA2 HIS 81 HB3 0.20 -0.07 0.11 -0.04 3.20 3.40 2jxtA2 HIS 81 HD2 -0.04 0.03 -0.10 -0.04 6.97 6.82 2jxtA2 HIS 81 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 2jxtA2 HIS 82 H -0.51 0.48 -0.59 -0.55 8.41 7.25 2jxtA2 HIS 82 HA -0.07 0.11 0.45 -0.75 4.63 4.36 2jxtA2 HIS 82 HB2 -0.14 -0.07 0.03 -0.04 3.26 3.05 2jxtA2 HIS 82 HB3 -0.08 0.13 0.10 -0.04 3.20 3.31 2jxtA2 HIS 82 HD2 -0.08 -0.07 0.07 -0.04 6.97 6.84 2jxtA2 HIS 82 HE1 -0.04 -0.09 0.13 -0.04 7.75 7.69 2jxtA2 HIS 83 H 0.05 0.21 0.27 -0.55 8.41 8.39 2jxtA2 HIS 83 HA -0.02 0.16 0.85 -0.75 4.63 4.86 2jxtA2 HIS 83 HB2 0.02 0.00 0.05 -0.04 3.26 3.30 2jxtA2 HIS 83 HB3 0.08 -0.06 0.16 -0.04 3.20 3.33 2jxtA2 HIS 83 HD2 0.04 -0.04 -0.02 -0.04 6.97 6.91 2jxtA2 HIS 83 HE1 -0.04 -0.05 -0.06 -0.04 7.75 7.56 2jxtA2 HIS 84 H 0.23 0.15 0.15 -0.55 8.41 8.40 2jxtA2 HIS 84 HA 0.06 0.19 0.87 -0.75 4.63 5.01 2jxtA2 HIS 84 HB2 -0.09 -0.01 -0.00 -0.04 3.26 3.13 2jxtA2 HIS 84 HB3 -0.04 0.01 0.09 -0.04 3.20 3.21 2jxtA2 HIS 84 HD2 0.05 -0.01 -0.09 -0.04 6.97 6.87 2jxtA2 HIS 84 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2jxtA2 HIS 85 H 0.18 0.13 0.13 -0.55 8.41 8.31 2jxtA2 HIS 85 HA 0.06 0.05 0.52 -0.75 4.63 4.50 2jxtA2 HIS 85 HB2 0.03 0.02 0.08 -0.04 3.26 3.34 2jxtA2 HIS 85 HB3 0.01 0.02 0.13 -0.04 3.20 3.31 2jxtA2 HIS 85 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 2jxtA2 HIS 85 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 2jxtA2 HIS 86 H -0.21 0.11 0.11 -0.55 8.41 7.87 2jxtA2 HIS 86 HA -0.15 0.24 0.69 -0.75 4.63 4.65 2jxtA2 HIS 86 HB2 -0.14 0.00 0.10 -0.04 3.26 3.18 2jxtA2 HIS 86 HB3 -0.09 0.01 0.06 -0.04 3.20 3.14 2jxtA2 HIS 86 HD2 -0.02 0.05 0.05 -0.04 6.97 7.00 2jxtA2 HIS 86 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68