============================================================================= 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 3.801 2.620 -13.943 -99.200 -91.000 PHE 14 1.000 19.220 10.832 -24.689 -99.200 -91.000 PHE 23 1.000 13.684 9.208 -22.582 -99.200 -91.000 TYR 36 0.840 8.042 12.402 -13.053 -99.200 -91.000 TYR 40 0.840 14.883 12.874 -13.121 -99.200 -91.000 PHE 43 1.000 17.402 9.004 -19.835 -99.200 -91.000 HIS 47 0.900 23.028 8.002 -23.152 -99.200 -91.000 HIS 81 0.900 2.031 -14.671 -12.522 -99.200 -91.000 HIS 82 0.900 4.917 -22.202 -10.613 -99.200 -91.000 HIS 83 0.900 9.318 -16.334 -7.597 -99.200 -91.000 HIS 84 0.900 11.520 -23.545 -12.311 -99.200 -91.000 HIS 85 0.900 15.504 -18.148 -9.878 -99.200 -91.000 HIS 86 0.900 14.513 -20.906 -17.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxtA6 MET 1 HA 0.01 -0.09 0.20 -0.75 4.52 3.88 2jxtA6 MET 1 HB2 0.01 -0.00 0.05 -0.04 2.15 2.16 2jxtA6 MET 1 HB3 0.01 -0.00 0.10 -0.04 2.03 2.09 2jxtA6 MET 1 HG2 0.01 -0.03 -0.25 -0.04 2.63 2.32 2jxtA6 MET 1 HG3 0.01 -0.01 -0.05 -0.04 2.56 2.47 2jxtA6 MET 1 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 2jxtA6 LYS 2 H 0.01 0.15 0.04 -0.55 8.42 8.07 2jxtA6 LYS 2 HA 0.01 0.16 0.86 -0.75 4.32 4.60 2jxtA6 LYS 2 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 2jxtA6 LYS 2 HB3 0.01 0.02 -0.09 -0.04 1.79 1.69 2jxtA6 LYS 2 HG2 0.01 0.10 -0.62 -0.04 1.46 0.91 2jxtA6 LYS 2 HG3 0.02 -0.03 -0.10 -0.04 1.46 1.30 2jxtA6 LYS 2 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2jxtA6 LYS 2 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2jxtA6 LYS 2 HE2 0.01 0.32 0.12 -0.04 2.99 3.40 2jxtA6 LYS 2 HE3 0.01 -0.04 0.02 -0.04 2.99 2.95 2jxtA6 MET 3 H 0.01 0.20 0.03 -0.55 8.47 8.17 2jxtA6 MET 3 HA 0.01 0.10 0.74 -0.75 4.52 4.62 2jxtA6 MET 3 HB2 0.01 0.01 0.09 -0.04 2.15 2.21 2jxtA6 MET 3 HB3 0.01 0.03 0.20 -0.04 2.03 2.22 2jxtA6 MET 3 HG2 0.02 0.01 0.00 -0.04 2.63 2.61 2jxtA6 MET 3 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 2jxtA6 MET 3 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2jxtA6 LYS 4 H 0.01 0.32 0.08 -0.55 8.42 8.28 2jxtA6 LYS 4 HA -0.00 0.15 0.89 -0.75 4.32 4.60 2jxtA6 LYS 4 HB2 0.01 -0.01 -0.15 -0.04 1.87 1.68 2jxtA6 LYS 4 HB3 0.01 -0.00 0.12 -0.04 1.79 1.87 2jxtA6 LYS 4 HG2 -0.01 0.08 -0.13 -0.04 1.46 1.36 2jxtA6 LYS 4 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.41 2jxtA6 LYS 4 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2jxtA6 LYS 4 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 2jxtA6 LYS 4 HE2 0.00 0.05 -0.05 -0.04 2.99 2.96 2jxtA6 LYS 4 HE3 0.06 -0.03 -0.00 -0.04 2.99 2.98 2jxtA6 THR 5 H -0.01 0.16 0.03 -0.55 8.28 7.91 2jxtA6 THR 5 HA 0.02 0.05 0.17 -0.75 4.39 3.87 2jxtA6 THR 5 HB 0.01 -0.00 -0.10 -0.04 4.32 4.18 2jxtA6 THR 5 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.07 2jxtA6 LYS 6 H 0.00 0.49 0.24 -0.55 8.42 8.60 2jxtA6 LYS 6 HA -0.15 0.18 0.92 -0.75 4.32 4.51 2jxtA6 LYS 6 HB2 -0.23 -0.01 0.07 -0.04 1.87 1.66 2jxtA6 LYS 6 HB3 -0.36 0.02 0.07 -0.04 1.79 1.48 2jxtA6 LYS 6 HG2 -0.07 0.03 -0.04 -0.04 1.46 1.34 2jxtA6 LYS 6 HG3 -0.02 0.12 -0.13 -0.04 1.46 1.38 2jxtA6 LYS 6 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2jxtA6 LYS 6 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 2jxtA6 LYS 6 HE2 -0.13 -0.01 0.00 -0.04 2.99 2.81 2jxtA6 LYS 6 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 2jxtA6 ILE 7 H -0.29 0.23 0.10 -0.55 8.25 7.75 2jxtA6 ILE 7 HA -0.17 0.18 0.69 -0.75 4.18 4.13 2jxtA6 ILE 7 HB -0.13 0.01 -0.11 -0.04 1.89 1.62 2jxtA6 ILE 7 HG12 -0.06 0.02 -0.19 -0.04 1.49 1.22 2jxtA6 ILE 7 HG13 -0.07 -0.02 -0.30 -0.04 1.21 0.78 2jxtA6 ILE 7 HG23 -0.04 -0.03 -0.35 -0.04 0.93 0.47 2jxtA6 ILE 7 HD13 -0.09 -0.03 -0.09 -0.04 0.88 0.62 2jxtA6 PHE 8 H 0.04 0.78 0.38 -0.55 8.34 8.98 2jxtA6 PHE 8 HA 0.00 0.22 0.91 -0.75 4.62 4.99 2jxtA6 PHE 8 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.13 2jxtA6 PHE 8 HB3 -0.01 -0.02 -0.22 -0.04 3.06 2.77 2jxtA6 PHE 8 HD2 -0.00 0.01 -0.12 -0.04 7.28 7.12 2jxtA6 PHE 8 HE2 0.01 0.05 -0.13 -0.04 7.38 7.27 2jxtA6 PHE 8 HZ 0.01 0.04 -0.15 -0.04 7.32 7.18 2jxtA6 ARG 9 H 0.10 0.85 0.21 -0.55 8.46 9.06 2jxtA6 ARG 9 HA 0.07 0.05 0.77 -0.75 4.34 4.48 2jxtA6 ARG 9 HB2 0.03 -0.02 0.02 -0.04 1.90 1.89 2jxtA6 ARG 9 HB3 0.04 -0.00 0.17 -0.04 1.80 1.97 2jxtA6 ARG 9 HG2 0.03 0.03 -0.32 -0.04 1.67 1.38 2jxtA6 ARG 9 HG3 0.04 -0.05 -0.16 -0.04 1.67 1.46 2jxtA6 ARG 9 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 2jxtA6 ARG 9 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.14 2jxtA6 VAL 10 H 0.09 0.68 0.26 -0.55 8.24 8.72 2jxtA6 VAL 10 HA 0.03 0.30 0.87 -0.75 4.13 4.58 2jxtA6 VAL 10 HB 0.18 0.07 0.19 -0.04 2.12 2.52 2jxtA6 VAL 10 HG13 0.12 0.01 -0.11 -0.04 0.97 0.95 2jxtA6 VAL 10 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 2jxtA6 LYS 11 H -0.05 0.56 0.30 -0.55 8.42 8.67 2jxtA6 LYS 11 HA -0.21 0.42 1.11 -0.75 4.32 4.89 2jxtA6 LYS 11 HB2 -0.04 0.01 -0.09 -0.04 1.87 1.71 2jxtA6 LYS 11 HB3 -0.06 -0.08 0.16 -0.04 1.79 1.77 2jxtA6 LYS 11 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.32 2jxtA6 LYS 11 HG3 -0.11 -0.02 -0.13 -0.04 1.46 1.15 2jxtA6 LYS 11 HD2 -0.17 0.15 0.01 -0.04 1.69 1.64 2jxtA6 LYS 11 HD3 -0.05 -0.05 -0.05 -0.04 1.68 1.49 2jxtA6 LYS 11 HE2 -0.02 -0.01 -0.15 -0.04 2.99 2.77 2jxtA6 LYS 11 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.83 2jxtA6 GLY 12 H -1.09 0.53 0.30 -0.55 8.43 7.63 2jxtA6 GLY 12 HA2 -0.28 0.12 0.85 -0.51 4.01 4.19 2jxtA6 GLY 12 HA3 -0.47 0.06 0.51 -0.51 4.01 3.59 2jxtA6 LYS 13 H -0.05 0.74 0.36 -0.55 8.42 8.92 2jxtA6 LYS 13 HA 0.10 0.27 0.93 -0.75 4.32 4.86 2jxtA6 LYS 13 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 2jxtA6 LYS 13 HB3 -0.02 0.01 -0.10 -0.04 1.79 1.64 2jxtA6 LYS 13 HG2 -0.05 0.05 -0.23 -0.04 1.46 1.19 2jxtA6 LYS 13 HG3 -0.08 -0.15 -0.33 -0.04 1.46 0.86 2jxtA6 LYS 13 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.55 2jxtA6 LYS 13 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 2jxtA6 LYS 13 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 2jxtA6 LYS 13 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.80 2jxtA6 PHE 14 H 0.11 0.69 0.33 -0.55 8.34 8.92 2jxtA6 PHE 14 HA -0.08 0.25 0.97 -0.75 4.62 5.00 2jxtA6 PHE 14 HB2 -0.37 0.04 0.00 -0.04 3.15 2.78 2jxtA6 PHE 14 HB3 -0.47 -0.06 -0.14 -0.04 3.06 2.35 2jxtA6 PHE 14 HD2 0.14 0.04 -0.21 -0.04 7.28 7.20 2jxtA6 PHE 14 HE2 -0.10 0.04 -0.16 -0.04 7.38 7.13 2jxtA6 PHE 14 HZ -0.11 0.00 -0.06 -0.04 7.32 7.11 2jxtA6 LEU 15 H 0.01 0.51 0.20 -0.55 8.37 8.55 2jxtA6 LEU 15 HA -0.14 0.14 0.50 -0.75 4.35 4.11 2jxtA6 LEU 15 HB2 -0.03 0.05 0.08 -0.04 1.64 1.70 2jxtA6 LEU 15 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.72 2jxtA6 LEU 15 HG -0.02 0.00 -0.09 -0.04 1.64 1.49 2jxtA6 LEU 15 HD13 -0.02 -0.02 -0.28 -0.04 0.93 0.57 2jxtA6 LEU 15 HD23 -0.05 0.06 -0.43 -0.04 0.89 0.43 2jxtA6 MET 16 H -0.22 0.82 0.29 -0.55 8.47 8.82 2jxtA6 MET 16 HA 0.04 0.13 0.88 -0.75 4.52 4.81 2jxtA6 MET 16 HB2 -0.06 0.01 -0.08 -0.04 2.15 1.97 2jxtA6 MET 16 HB3 -0.17 0.03 0.16 -0.04 2.03 2.01 2jxtA6 MET 16 HG2 0.17 0.03 0.04 -0.04 2.63 2.83 2jxtA6 MET 16 HG3 0.20 -0.01 -0.00 -0.04 2.56 2.71 2jxtA6 MET 16 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2jxtA6 GLY 17 H 0.02 0.20 0.03 -0.55 8.43 8.13 2jxtA6 GLY 17 HA2 0.01 0.03 0.36 -0.51 4.01 3.89 2jxtA6 GLY 17 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 2jxtA6 ASP 18 H -0.01 0.09 -0.08 -0.55 8.40 7.85 2jxtA6 ASP 18 HA -0.02 -0.01 0.26 -0.75 4.63 4.11 2jxtA6 ASP 18 HB2 -0.01 -0.06 -0.14 -0.04 2.71 2.45 2jxtA6 ASP 18 HB3 -0.01 0.27 0.00 -0.04 2.70 2.91 2jxtA6 LYS 19 H -0.05 0.28 -1.22 -0.55 8.42 6.88 2jxtA6 LYS 19 HA -0.05 0.10 0.81 -0.75 4.32 4.42 2jxtA6 LYS 19 HB2 -0.06 0.19 0.09 -0.04 1.87 2.05 2jxtA6 LYS 19 HB3 -0.07 0.00 -0.02 -0.04 1.79 1.67 2jxtA6 LYS 19 HG2 -0.03 -0.04 -0.03 -0.04 1.46 1.32 2jxtA6 LYS 19 HG3 -0.03 0.04 -0.10 -0.04 1.46 1.34 2jxtA6 LYS 19 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.59 2jxtA6 LYS 19 HD3 -0.02 0.07 0.06 -0.04 1.68 1.74 2jxtA6 LYS 19 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 2jxtA6 LYS 19 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 2jxtA6 LEU 20 H -0.08 0.14 0.13 -0.55 8.37 8.02 2jxtA6 LEU 20 HA -0.20 0.22 0.76 -0.75 4.35 4.38 2jxtA6 LEU 20 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 2jxtA6 LEU 20 HB3 -0.08 -0.01 -0.10 -0.04 1.64 1.41 2jxtA6 LEU 20 HG -0.05 -0.00 -0.10 -0.04 1.64 1.44 2jxtA6 LEU 20 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.79 2jxtA6 LEU 20 HD23 -0.06 0.00 -0.28 -0.04 0.89 0.51 2jxtA6 GLN 21 H -0.49 0.62 0.35 -0.55 8.47 8.40 2jxtA6 GLN 21 HA -0.11 0.20 0.94 -0.75 4.36 4.64 2jxtA6 GLN 21 HB2 -0.85 -0.00 0.12 -0.04 2.15 1.38 2jxtA6 GLN 21 HB3 -0.05 0.08 0.04 -0.04 2.02 2.04 2jxtA6 GLN 21 HG2 -0.08 -0.02 -0.01 -0.04 2.40 2.25 2jxtA6 GLN 21 HG3 -0.08 0.02 0.01 -0.04 2.39 2.30 2jxtA6 GLN 21 HE21 -0.70 -0.01 0.05 -0.04 6.97 6.27 2jxtA6 GLN 21 HE22 -0.26 0.34 -0.01 -0.04 7.69 7.72 2jxtA6 PRO 22 HA 0.01 0.31 0.80 -0.51 4.44 5.05 2jxtA6 PRO 22 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.23 2jxtA6 PRO 22 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 2jxtA6 PRO 22 HG2 0.05 0.01 0.09 -0.04 2.03 2.13 2jxtA6 PRO 22 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2jxtA6 PRO 22 HD2 0.02 0.09 0.26 -0.04 3.68 4.01 2jxtA6 PRO 22 HD3 -0.02 0.17 0.17 -0.04 3.65 3.93 2jxtA6 PHE 23 H -0.25 0.63 0.35 -0.55 8.34 8.52 2jxtA6 PHE 23 HA 0.14 0.16 0.82 -0.75 4.62 4.98 2jxtA6 PHE 23 HB2 0.13 -0.01 -0.08 -0.04 3.15 3.15 2jxtA6 PHE 23 HB3 0.31 0.10 -0.25 -0.04 3.06 3.19 2jxtA6 PHE 23 HD2 0.30 0.05 -0.36 -0.04 7.28 7.23 2jxtA6 PHE 23 HE2 0.06 0.11 -0.34 -0.04 7.38 7.16 2jxtA6 PHE 23 HZ 0.02 0.00 -0.28 -0.04 7.32 7.03 2jxtA6 THR 24 H 0.20 0.21 0.09 -0.55 8.28 8.23 2jxtA6 THR 24 HA 0.08 0.33 1.06 -0.75 4.39 5.11 2jxtA6 THR 24 HB 0.07 -0.02 0.19 -0.04 4.32 4.53 2jxtA6 THR 24 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 2jxtA6 LYS 25 H 0.26 0.71 0.13 -0.55 8.42 8.97 2jxtA6 LYS 25 HA 0.07 0.14 0.95 -0.75 4.32 4.73 2jxtA6 LYS 25 HB2 0.28 -0.02 0.08 -0.04 1.87 2.18 2jxtA6 LYS 25 HB3 0.01 0.02 -0.06 -0.04 1.79 1.72 2jxtA6 LYS 25 HG2 0.28 -0.07 -0.31 -0.04 1.46 1.31 2jxtA6 LYS 25 HG3 -0.35 0.01 -0.11 -0.04 1.46 0.97 2jxtA6 LYS 25 HD2 -0.02 0.10 -0.04 -0.04 1.69 1.69 2jxtA6 LYS 25 HD3 -0.24 0.02 -0.10 -0.04 1.68 1.31 2jxtA6 LYS 25 HE2 -0.36 -0.02 -0.05 -0.04 2.99 2.52 2jxtA6 LYS 25 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.84 2jxtA6 GLU 26 H 0.04 0.19 0.14 -0.55 8.60 8.42 2jxtA6 GLU 26 HA 0.05 0.21 0.92 -0.75 4.29 4.72 2jxtA6 GLU 26 HB2 0.01 -0.07 0.14 -0.04 2.09 2.13 2jxtA6 GLU 26 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 2jxtA6 GLU 26 HG2 0.03 0.03 -0.05 -0.04 2.34 2.31 2jxtA6 GLU 26 HG3 0.03 0.06 -0.03 -0.04 2.34 2.37 2jxtA6 LEU 27 H 0.06 0.61 0.29 -0.55 8.37 8.79 2jxtA6 LEU 27 HA 0.01 0.07 0.58 -0.75 4.35 4.26 2jxtA6 LEU 27 HB2 0.02 0.02 0.01 -0.04 1.64 1.65 2jxtA6 LEU 27 HB3 0.01 0.07 -0.24 -0.04 1.64 1.44 2jxtA6 LEU 27 HG 0.11 -0.06 -0.25 -0.04 1.64 1.40 2jxtA6 LEU 27 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2jxtA6 LEU 27 HD23 0.07 0.05 0.01 -0.04 0.89 0.98 2jxtA6 ASN 28 H 0.01 0.18 0.09 -0.55 8.53 8.26 2jxtA6 ASN 28 HA 0.00 0.24 0.82 -0.75 4.76 5.06 2jxtA6 ASN 28 HB2 -0.02 0.03 -0.23 -0.04 2.88 2.62 2jxtA6 ASN 28 HB3 -0.03 -0.01 -0.17 -0.04 2.79 2.54 2jxtA6 ASN 28 HD21 -0.02 0.03 -0.20 -0.04 7.03 6.80 2jxtA6 ASN 28 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.59 2jxtA6 ALA 29 H 0.15 0.85 0.32 -0.55 8.40 9.16 2jxtA6 ALA 29 HA 0.09 0.16 0.85 -0.75 4.34 4.69 2jxtA6 ALA 29 HB3 0.18 -0.00 -0.11 -0.04 1.41 1.44 2jxtA6 ILE 30 H 0.08 0.16 0.16 -0.55 8.25 8.09 2jxtA6 ILE 30 HA 0.08 0.15 0.58 -0.75 4.18 4.23 2jxtA6 ILE 30 HB 0.04 -0.05 0.10 -0.04 1.89 1.95 2jxtA6 ILE 30 HG12 0.03 0.05 -0.01 -0.04 1.49 1.52 2jxtA6 ILE 30 HG13 0.03 0.03 -0.09 -0.04 1.21 1.14 2jxtA6 ILE 30 HG23 0.04 0.02 -0.06 -0.04 0.93 0.88 2jxtA6 ILE 30 HD13 0.03 -0.02 0.00 -0.04 0.88 0.85 2jxtA6 ARG 31 H 0.07 0.07 0.00 -0.55 8.46 8.05 2jxtA6 ARG 31 HA 0.05 0.25 0.60 -0.75 4.34 4.48 2jxtA6 ARG 31 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 2jxtA6 ARG 31 HB3 0.03 0.22 -0.18 -0.04 1.80 1.83 2jxtA6 ARG 31 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.59 2jxtA6 ARG 31 HG3 0.01 -0.27 -0.12 -0.04 1.67 1.25 2jxtA6 ARG 31 HD2 0.02 0.09 -0.08 -0.04 3.22 3.21 2jxtA6 ARG 31 HD3 0.01 0.04 -0.06 -0.04 3.22 3.16 2jxtA6 GLU 32 H -0.13 0.27 0.11 -0.55 8.60 8.31 2jxtA6 GLU 32 HA -0.40 0.08 0.34 -0.75 4.29 3.56 2jxtA6 GLU 32 HB2 -0.09 0.01 0.10 -0.04 2.09 2.08 2jxtA6 GLU 32 HB3 -0.08 0.06 0.01 -0.04 1.99 1.93 2jxtA6 GLU 32 HG2 -0.59 0.02 -0.01 -0.04 2.34 1.72 2jxtA6 GLU 32 HG3 -0.49 -0.01 0.03 -0.04 2.34 1.83 2jxtA6 GLU 33 H -0.01 0.09 -0.28 -0.55 8.60 7.85 2jxtA6 GLU 33 HA 0.06 0.12 0.42 -0.75 4.29 4.13 2jxtA6 GLU 33 HB2 -0.00 -0.03 -0.01 -0.04 2.09 2.01 2jxtA6 GLU 33 HB3 -0.03 0.06 0.01 -0.04 1.99 1.99 2jxtA6 GLU 33 HG2 -0.07 0.06 0.01 -0.04 2.34 2.30 2jxtA6 GLU 33 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 2jxtA6 GLU 34 H 0.01 0.26 -0.35 -0.55 8.60 7.98 2jxtA6 GLU 34 HA 0.03 0.08 0.47 -0.75 4.29 4.11 2jxtA6 GLU 34 HB2 0.03 0.21 0.20 -0.04 2.09 2.48 2jxtA6 GLU 34 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 2jxtA6 GLU 34 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 2jxtA6 GLU 34 HG3 0.04 -0.24 0.15 -0.04 2.34 2.25 2jxtA6 ILE 35 H -0.02 0.26 -0.23 -0.55 8.25 7.71 2jxtA6 ILE 35 HA -0.04 0.00 0.17 -0.75 4.18 3.56 2jxtA6 ILE 35 HB -0.23 0.20 0.11 -0.04 1.89 1.93 2jxtA6 ILE 35 HG12 -0.03 0.00 -0.05 -0.04 1.49 1.37 2jxtA6 ILE 35 HG13 -0.19 -0.02 0.04 -0.04 1.21 1.00 2jxtA6 ILE 35 HG23 -0.17 0.00 -0.16 -0.04 0.93 0.56 2jxtA6 ILE 35 HD13 -0.51 0.00 -0.05 -0.04 0.88 0.27 2jxtA6 TYR 36 H 0.16 0.26 -0.33 -0.55 8.29 7.84 2jxtA6 TYR 36 HA -0.39 0.05 0.33 -0.75 4.56 3.79 2jxtA6 TYR 36 HB2 -0.13 0.07 0.13 -0.04 3.06 3.09 2jxtA6 TYR 36 HB3 -0.24 0.03 0.03 -0.04 2.98 2.75 2jxtA6 TYR 36 HD2 -0.02 0.06 0.05 -0.04 7.15 7.20 2jxtA6 TYR 36 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.70 2jxtA6 GLU 37 H -0.02 0.28 -0.04 -0.55 8.60 8.28 2jxtA6 GLU 37 HA 0.06 0.03 0.39 -0.75 4.29 4.02 2jxtA6 GLU 37 HB2 0.03 0.07 0.14 -0.04 2.09 2.28 2jxtA6 GLU 37 HB3 0.08 -0.01 0.05 -0.04 1.99 2.06 2jxtA6 GLU 37 HG2 0.17 -0.01 0.04 -0.04 2.34 2.50 2jxtA6 GLU 37 HG3 0.06 0.06 0.10 -0.04 2.34 2.53 2jxtA6 ARG 38 H -0.05 0.60 -0.15 -0.55 8.46 8.31 2jxtA6 ARG 38 HA -0.00 0.03 0.38 -0.75 4.34 3.99 2jxtA6 ARG 38 HB2 -0.03 0.06 -0.02 -0.04 1.90 1.87 2jxtA6 ARG 38 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.70 2jxtA6 ARG 38 HG2 0.00 0.27 -0.07 -0.04 1.67 1.83 2jxtA6 ARG 38 HG3 0.01 -0.05 -0.16 -0.04 1.67 1.44 2jxtA6 ARG 38 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 2jxtA6 ARG 38 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2jxtA6 LEU 39 H -0.12 0.67 -0.14 -0.55 8.37 8.24 2jxtA6 LEU 39 HA -0.04 -0.01 0.47 -0.75 4.35 4.01 2jxtA6 LEU 39 HB2 -0.12 0.18 0.12 -0.04 1.64 1.77 2jxtA6 LEU 39 HB3 0.25 -0.06 -0.05 -0.04 1.64 1.74 2jxtA6 LEU 39 HG -0.05 0.13 0.03 -0.04 1.64 1.71 2jxtA6 LEU 39 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 2jxtA6 LEU 39 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2jxtA6 TYR 40 H -0.16 0.53 -0.11 -0.55 8.29 8.00 2jxtA6 TYR 40 HA 0.13 0.02 0.37 -0.75 4.56 4.33 2jxtA6 TYR 40 HB2 0.06 0.14 0.19 -0.04 3.06 3.41 2jxtA6 TYR 40 HB3 0.06 -0.07 0.05 -0.04 2.98 2.97 2jxtA6 TYR 40 HD2 0.06 -0.06 -0.02 -0.04 7.15 7.08 2jxtA6 TYR 40 HE2 0.07 0.03 -0.02 -0.04 6.85 6.89 2jxtA6 SER 41 H 0.13 0.50 -0.24 -0.55 8.46 8.29 2jxtA6 SER 41 HA 0.07 0.03 0.46 -0.75 4.49 4.30 2jxtA6 SER 41 HB2 0.05 -0.01 0.10 -0.04 3.95 4.05 2jxtA6 SER 41 HB3 0.02 0.17 0.15 -0.04 3.93 4.24 2jxtA6 GLU 42 H -0.01 0.40 -0.16 -0.55 8.60 8.29 2jxtA6 GLU 42 HA -0.11 0.00 0.44 -0.75 4.29 3.86 2jxtA6 GLU 42 HB2 -0.17 0.01 0.13 -0.04 2.09 2.02 2jxtA6 GLU 42 HB3 -0.30 0.16 0.25 -0.04 1.99 2.06 2jxtA6 GLU 42 HG2 -0.48 -0.02 -0.04 -0.04 2.34 1.76 2jxtA6 GLU 42 HG3 -0.64 0.01 -0.30 -0.04 2.34 1.36 2jxtA6 PHE 43 H -0.02 0.71 -0.01 -0.55 8.34 8.47 2jxtA6 PHE 43 HA -0.07 0.01 0.35 -0.75 4.62 4.15 2jxtA6 PHE 43 HB2 -0.03 0.12 0.02 -0.04 3.15 3.22 2jxtA6 PHE 43 HB3 -0.09 -0.03 -0.05 -0.04 3.06 2.85 2jxtA6 PHE 43 HD2 -0.43 0.11 -0.15 -0.04 7.28 6.78 2jxtA6 PHE 43 HE2 -0.94 -0.02 -0.14 -0.04 7.38 6.25 2jxtA6 PHE 43 HZ -2.67 -0.05 -0.18 -0.04 7.32 4.39 2jxtA6 GLY 44 H 0.13 0.49 -0.38 -0.55 8.43 8.13 2jxtA6 GLY 44 HA2 0.08 -0.04 0.49 -0.51 4.01 4.04 2jxtA6 GLY 44 HA3 0.06 0.07 0.30 -0.51 4.01 3.94 2jxtA6 SER 45 H -0.00 0.45 -0.24 -0.55 8.46 8.13 2jxtA6 SER 45 HA -0.01 0.06 0.52 -0.75 4.49 4.30 2jxtA6 SER 45 HB2 -0.06 0.02 0.30 -0.04 3.95 4.17 2jxtA6 SER 45 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.84 2jxtA6 LYS 46 H -0.09 0.52 0.17 -0.55 8.42 8.47 2jxtA6 LYS 46 HA -0.13 0.13 0.47 -0.75 4.32 4.04 2jxtA6 LYS 46 HB2 -0.26 -0.01 0.14 -0.04 1.87 1.71 2jxtA6 LYS 46 HB3 -0.13 -0.04 0.07 -0.04 1.79 1.65 2jxtA6 LYS 46 HG2 -0.17 0.08 0.07 -0.04 1.46 1.41 2jxtA6 LYS 46 HG3 -0.11 0.03 -0.14 -0.04 1.46 1.20 2jxtA6 LYS 46 HD2 -0.22 -0.05 -0.07 -0.04 1.69 1.32 2jxtA6 LYS 46 HD3 -0.13 0.01 -0.04 -0.04 1.68 1.47 2jxtA6 LYS 46 HE2 -0.10 -0.03 0.00 -0.04 2.99 2.81 2jxtA6 LYS 46 HE3 -0.12 0.02 0.02 -0.04 2.99 2.87 2jxtA6 HIS 47 H 0.03 0.03 -0.47 -0.55 8.41 7.46 2jxtA6 HIS 47 HA 0.03 0.14 0.72 -0.75 4.63 4.77 2jxtA6 HIS 47 HB2 0.03 0.02 0.06 -0.04 3.26 3.33 2jxtA6 HIS 47 HB3 0.12 -0.04 0.03 -0.04 3.20 3.27 2jxtA6 HIS 47 HD2 -0.28 -0.08 -0.21 -0.04 6.97 6.35 2jxtA6 HIS 47 HE1 0.15 -0.03 -0.01 -0.04 7.75 7.82 2jxtA6 ARG 48 H 0.08 -0.02 -0.18 -0.55 8.46 7.78 2jxtA6 ARG 48 HA 0.06 0.16 0.43 -0.75 4.34 4.23 2jxtA6 ARG 48 HB2 0.06 0.14 -0.11 -0.04 1.90 1.95 2jxtA6 ARG 48 HB3 0.04 -0.10 0.21 -0.04 1.80 1.91 2jxtA6 ARG 48 HG2 0.02 0.08 0.09 -0.04 1.67 1.82 2jxtA6 ARG 48 HG3 0.02 0.01 -0.20 -0.04 1.67 1.46 2jxtA6 ARG 48 HD2 0.02 -0.06 0.01 -0.04 3.22 3.14 2jxtA6 ARG 48 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2jxtA6 VAL 49 H 0.15 0.36 -0.41 -0.55 8.24 7.79 2jxtA6 VAL 49 HA 0.08 0.15 0.54 -0.75 4.13 4.14 2jxtA6 VAL 49 HB 0.13 -0.12 -0.10 -0.04 2.12 1.99 2jxtA6 VAL 49 HG13 0.04 0.01 -0.16 -0.04 0.97 0.83 2jxtA6 VAL 49 HG23 0.23 0.01 -0.12 -0.04 0.95 1.03 2jxtA6 PRO 50 HA -0.02 0.08 0.46 -0.51 4.44 4.45 2jxtA6 PRO 50 HB2 -0.04 -0.13 -0.00 -0.04 2.28 2.06 2jxtA6 PRO 50 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 2jxtA6 PRO 50 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.02 2jxtA6 PRO 50 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 2jxtA6 PRO 50 HD2 0.03 0.12 0.26 -0.04 3.68 4.04 2jxtA6 PRO 50 HD3 0.02 0.28 0.24 -0.04 3.65 4.15 2jxtA6 ARG 51 H -0.14 0.17 0.17 -0.55 8.46 8.11 2jxtA6 ARG 51 HA -0.34 0.13 0.24 -0.75 4.34 3.62 2jxtA6 ARG 51 HB2 -1.97 0.03 0.09 -0.04 1.90 0.02 2jxtA6 ARG 51 HB3 -0.48 0.04 0.14 -0.04 1.80 1.46 2jxtA6 ARG 51 HG2 -0.22 -0.08 0.08 -0.04 1.67 1.41 2jxtA6 ARG 51 HG3 -0.37 0.05 -0.19 -0.04 1.67 1.12 2jxtA6 ARG 51 HD2 -0.36 0.00 -0.01 -0.04 3.22 2.81 2jxtA6 ARG 51 HD3 -0.15 0.02 0.02 -0.04 3.22 3.06 2jxtA6 SER 52 H -0.14 0.05 -0.27 -0.55 8.46 7.55 2jxtA6 SER 52 HA -0.08 0.12 0.46 -0.75 4.49 4.24 2jxtA6 SER 52 HB2 -0.07 -0.02 0.06 -0.04 3.95 3.88 2jxtA6 SER 52 HB3 -0.05 -0.00 -0.03 -0.04 3.93 3.81 2jxtA6 LYS 53 H -0.07 0.42 -0.46 -0.55 8.42 7.76 2jxtA6 LYS 53 HA -0.02 0.15 0.67 -0.75 4.32 4.36 2jxtA6 LYS 53 HB2 -0.02 0.19 0.05 -0.04 1.87 2.05 2jxtA6 LYS 53 HB3 -0.01 -0.11 0.18 -0.04 1.79 1.81 2jxtA6 LYS 53 HG2 -0.02 -0.10 -0.10 -0.04 1.46 1.20 2jxtA6 LYS 53 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 2jxtA6 LYS 53 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2jxtA6 LYS 53 HD3 -0.02 0.10 -0.24 -0.04 1.68 1.48 2jxtA6 LYS 53 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2jxtA6 LYS 53 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2jxtA6 VAL 54 H -0.06 0.30 -0.41 -0.55 8.24 7.53 2jxtA6 VAL 54 HA -0.12 0.10 0.89 -0.75 4.13 4.24 2jxtA6 VAL 54 HB 0.15 0.09 0.16 -0.04 2.12 2.48 2jxtA6 VAL 54 HG13 -0.32 -0.03 -0.22 -0.04 0.97 0.36 2jxtA6 VAL 54 HG23 -0.22 0.02 -0.19 -0.04 0.95 0.53 2jxtA6 LYS 55 H 0.09 0.69 0.26 -0.55 8.42 8.91 2jxtA6 LYS 55 HA 0.08 0.13 0.71 -0.75 4.32 4.49 2jxtA6 LYS 55 HB2 0.03 0.03 -0.08 -0.04 1.87 1.81 2jxtA6 LYS 55 HB3 0.05 -0.02 0.19 -0.04 1.79 1.97 2jxtA6 LYS 55 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 2jxtA6 LYS 55 HG3 0.02 -0.03 -0.29 -0.04 1.46 1.12 2jxtA6 LYS 55 HD2 0.03 0.03 -0.06 -0.04 1.69 1.65 2jxtA6 LYS 55 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.58 2jxtA6 LYS 55 HE2 0.08 -0.06 0.09 -0.04 2.99 3.05 2jxtA6 LYS 55 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 2jxtA6 ILE 56 H 0.11 0.25 0.11 -0.55 8.25 8.17 2jxtA6 ILE 56 HA 0.07 -0.00 0.59 -0.75 4.18 4.08 2jxtA6 ILE 56 HB -0.05 0.02 0.09 -0.04 1.89 1.91 2jxtA6 ILE 56 HG12 0.09 -0.01 -0.14 -0.04 1.49 1.40 2jxtA6 ILE 56 HG13 0.08 0.09 -0.10 -0.04 1.21 1.24 2jxtA6 ILE 56 HG23 -0.16 -0.01 -0.26 -0.04 0.93 0.47 2jxtA6 ILE 56 HD13 -0.46 -0.00 -0.08 -0.04 0.88 0.29 2jxtA6 GLU 57 H -0.09 0.09 0.16 -0.55 8.60 8.22 2jxtA6 GLU 57 HA -0.02 0.17 0.82 -0.75 4.29 4.51 2jxtA6 GLU 57 HB2 -0.10 0.29 0.40 -0.04 2.09 2.64 2jxtA6 GLU 57 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.94 2jxtA6 GLU 57 HG2 -0.06 -0.00 -0.08 -0.04 2.34 2.16 2jxtA6 GLU 57 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.23 2jxtA6 GLU 58 H -0.08 0.33 0.30 -0.55 8.60 8.60 2jxtA6 GLU 58 HA -0.02 0.19 0.95 -0.75 4.29 4.65 2jxtA6 GLU 58 HB2 -0.04 0.05 0.00 -0.04 2.09 2.07 2jxtA6 GLU 58 HB3 -0.05 -0.00 0.26 -0.04 1.99 2.16 2jxtA6 GLU 58 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 2jxtA6 GLU 58 HG3 -0.00 -0.01 -0.19 -0.04 2.34 2.09 2jxtA6 ILE 59 H -0.01 0.23 0.05 -0.55 8.25 7.97 2jxtA6 ILE 59 HA 0.02 0.17 0.63 -0.75 4.18 4.25 2jxtA6 ILE 59 HB -0.04 0.01 0.09 -0.04 1.89 1.91 2jxtA6 ILE 59 HG12 -0.10 0.04 -0.14 -0.04 1.49 1.25 2jxtA6 ILE 59 HG13 -0.08 -0.04 -0.63 -0.04 1.21 0.42 2jxtA6 ILE 59 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.59 2jxtA6 ILE 59 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.49 2jxtA6 GLU 60 H 0.06 0.73 0.09 -0.55 8.60 8.93 2jxtA6 GLU 60 HA 0.07 0.13 0.79 -0.75 4.29 4.52 2jxtA6 GLU 60 HB2 0.04 -0.04 0.17 -0.04 2.09 2.22 2jxtA6 GLU 60 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 2jxtA6 GLU 60 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 2jxtA6 GLU 60 HG3 0.02 0.03 -0.03 -0.04 2.34 2.31 2jxtA6 GLU 61 H 0.13 0.18 0.18 -0.55 8.60 8.55 2jxtA6 GLU 61 HA 0.07 0.09 0.66 -0.75 4.29 4.35 2jxtA6 GLU 61 HB2 0.32 -0.03 0.09 -0.04 2.09 2.43 2jxtA6 GLU 61 HB3 0.09 -0.01 0.14 -0.04 1.99 2.16 2jxtA6 GLU 61 HG2 -0.07 0.09 -0.17 -0.04 2.34 2.15 2jxtA6 GLU 61 HG3 -0.27 0.00 0.00 -0.04 2.34 2.03 2jxtA6 ILE 62 H -0.15 0.60 0.38 -0.55 8.25 8.52 2jxtA6 ILE 62 HA -0.03 0.18 0.84 -0.75 4.18 4.42 2jxtA6 ILE 62 HB -0.03 -0.10 0.11 -0.04 1.89 1.83 2jxtA6 ILE 62 HG12 -0.07 0.11 -0.12 -0.04 1.49 1.37 2jxtA6 ILE 62 HG13 -0.07 0.02 -0.32 -0.04 1.21 0.79 2jxtA6 ILE 62 HG23 -0.00 0.03 -0.22 -0.04 0.93 0.70 2jxtA6 ILE 62 HD13 -0.02 -0.02 -0.26 -0.04 0.88 0.54 2jxtA6 SER 63 H -0.03 0.12 0.16 -0.55 8.46 8.16 2jxtA6 SER 63 HA -0.04 0.25 0.78 -0.75 4.49 4.72 2jxtA6 SER 63 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.93 2jxtA6 SER 63 HB3 -0.00 0.06 0.13 -0.04 3.93 4.07 2jxtA6 PRO 64 HA -0.05 0.04 0.31 -0.51 4.44 4.23 2jxtA6 PRO 64 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2jxtA6 PRO 64 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 2jxtA6 PRO 64 HG2 0.00 0.08 0.10 -0.04 2.03 2.16 2jxtA6 PRO 64 HG3 -0.05 0.09 0.13 -0.04 2.03 2.17 2jxtA6 PRO 64 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 2jxtA6 PRO 64 HD3 -0.04 0.20 0.30 -0.04 3.65 4.07 2jxtA6 GLU 65 H 0.01 0.03 -0.43 -0.55 8.60 7.66 2jxtA6 GLU 65 HA 0.01 0.19 0.56 -0.75 4.29 4.29 2jxtA6 GLU 65 HB2 0.02 0.06 0.02 -0.04 2.09 2.16 2jxtA6 GLU 65 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 2jxtA6 GLU 65 HG2 0.01 -0.14 -0.01 -0.04 2.34 2.17 2jxtA6 GLU 65 HG3 0.01 0.05 -0.16 -0.04 2.34 2.21 2jxtA6 GLU 66 H -0.01 0.23 -0.19 -0.55 8.60 8.09 2jxtA6 GLU 66 HA 0.00 0.12 0.33 -0.75 4.29 3.98 2jxtA6 GLU 66 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 2jxtA6 GLU 66 HB3 -0.00 0.01 0.08 -0.04 1.99 2.03 2jxtA6 GLU 66 HG2 -0.00 0.07 0.00 -0.04 2.34 2.38 2jxtA6 GLU 66 HG3 -0.00 -0.09 0.06 -0.04 2.34 2.26 2jxtA6 VAL 67 H -0.01 0.14 -0.61 -0.55 8.24 7.21 2jxtA6 VAL 67 HA -0.01 -0.11 0.22 -0.75 4.13 3.48 2jxtA6 VAL 67 HB -0.01 0.12 -0.03 -0.04 2.12 2.15 2jxtA6 VAL 67 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.70 2jxtA6 VAL 67 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.77 2jxtA6 GLN 68 H 0.00 0.00 0.17 -0.55 8.47 8.09 2jxtA6 GLN 68 HA 0.00 0.23 0.62 -0.75 4.36 4.46 2jxtA6 GLN 68 HB2 0.01 -0.09 0.09 -0.04 2.15 2.12 2jxtA6 GLN 68 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2jxtA6 GLN 68 HG2 0.01 0.02 0.07 -0.04 2.40 2.46 2jxtA6 GLN 68 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 2jxtA6 GLN 68 HE21 0.00 0.06 0.03 -0.04 6.97 7.03 2jxtA6 GLN 68 HE22 0.01 -0.06 -0.03 -0.04 7.69 7.57 2jxtA6 ASP 69 H 0.00 -0.05 0.03 -0.55 8.40 7.83 2jxtA6 ASP 69 HA -0.00 0.22 0.58 -0.75 4.63 4.68 2jxtA6 ASP 69 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 2jxtA6 ASP 69 HB3 -0.01 -0.10 0.13 -0.04 2.70 2.69 2jxtA6 PRO 70 HA 0.00 0.15 0.28 -0.51 4.44 4.36 2jxtA6 PRO 70 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 2jxtA6 PRO 70 HB3 0.01 0.11 0.10 -0.04 2.02 2.20 2jxtA6 PRO 70 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.06 2jxtA6 PRO 70 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 2jxtA6 PRO 70 HD2 -0.00 0.02 0.27 -0.04 3.68 3.93 2jxtA6 PRO 70 HD3 0.00 0.37 0.32 -0.04 3.65 4.30 2jxtA6 VAL 71 H -0.01 0.11 -0.19 -0.55 8.24 7.60 2jxtA6 VAL 71 HA -0.01 0.17 0.47 -0.75 4.13 4.01 2jxtA6 VAL 71 HB -0.02 -0.06 0.09 -0.04 2.12 2.09 2jxtA6 VAL 71 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.85 2jxtA6 VAL 71 HG23 -0.02 0.02 0.02 -0.04 0.95 0.94 2jxtA6 VAL 72 H -0.02 0.07 -0.12 -0.55 8.24 7.63 2jxtA6 VAL 72 HA -0.02 0.10 0.44 -0.75 4.13 3.90 2jxtA6 VAL 72 HB -0.01 0.01 -0.01 -0.04 2.12 2.06 2jxtA6 VAL 72 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 2jxtA6 VAL 72 HG23 -0.02 0.12 0.07 -0.04 0.95 1.08 2jxtA6 LYS 73 H -0.01 0.45 -0.25 -0.55 8.42 8.06 2jxtA6 LYS 73 HA -0.02 0.02 0.33 -0.75 4.32 3.89 2jxtA6 LYS 73 HB2 -0.01 0.11 -0.06 -0.04 1.87 1.87 2jxtA6 LYS 73 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 2jxtA6 LYS 73 HG2 -0.01 -0.06 -0.12 -0.04 1.46 1.23 2jxtA6 LYS 73 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 2jxtA6 LYS 73 HD2 0.00 0.22 -0.14 -0.04 1.69 1.73 2jxtA6 LYS 73 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.49 2jxtA6 LYS 73 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 2jxtA6 LYS 73 HE3 0.00 0.06 0.04 -0.04 2.99 3.05 2jxtA6 ALA 74 H -0.01 0.39 -0.35 -0.55 8.40 7.88 2jxtA6 ALA 74 HA -0.01 0.03 0.41 -0.75 4.34 4.03 2jxtA6 ALA 74 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2jxtA6 LEU 75 H -0.02 0.33 -0.39 -0.55 8.37 7.75 2jxtA6 LEU 75 HA -0.03 0.04 0.41 -0.75 4.35 4.02 2jxtA6 LEU 75 HB2 -0.02 0.15 0.19 -0.04 1.64 1.92 2jxtA6 LEU 75 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 2jxtA6 LEU 75 HG -0.02 0.00 0.04 -0.04 1.64 1.62 2jxtA6 LEU 75 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2jxtA6 LEU 75 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2jxtA6 VAL 76 H -0.03 0.38 -0.32 -0.55 8.24 7.71 2jxtA6 VAL 76 HA -0.05 0.07 0.60 -0.75 4.13 4.00 2jxtA6 VAL 76 HB -0.05 0.12 0.14 -0.04 2.12 2.29 2jxtA6 VAL 76 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 2jxtA6 VAL 76 HG23 -0.04 0.06 -0.09 -0.04 0.95 0.83 2jxtA6 GLN 77 H -0.05 0.72 0.10 -0.55 8.47 8.69 2jxtA6 GLN 77 HA -0.10 -0.05 0.26 -0.75 4.36 3.72 2jxtA6 GLN 77 HB2 -0.03 0.05 0.08 -0.04 2.15 2.20 2jxtA6 GLN 77 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.96 2jxtA6 GLN 77 HG2 -0.06 -0.07 0.00 -0.04 2.40 2.23 2jxtA6 GLN 77 HG3 -0.04 0.17 0.09 -0.04 2.39 2.56 2jxtA6 GLN 77 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.85 2jxtA6 GLN 77 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.63 2jxtA6 ARG 78 H -0.08 0.23 -0.87 -0.55 8.46 7.19 2jxtA6 ARG 78 HA -0.14 0.01 0.36 -0.75 4.34 3.82 2jxtA6 ARG 78 HB2 -0.08 -0.07 0.04 -0.04 1.90 1.75 2jxtA6 ARG 78 HB3 -0.05 0.12 0.06 -0.04 1.80 1.90 2jxtA6 ARG 78 HG2 -0.08 0.24 -0.04 -0.04 1.67 1.75 2jxtA6 ARG 78 HG3 -0.12 -0.03 -0.22 -0.04 1.67 1.25 2jxtA6 ARG 78 HD2 -0.04 -0.02 0.08 -0.04 3.22 3.20 2jxtA6 ARG 78 HD3 -0.05 -0.06 0.04 -0.04 3.22 3.11 2jxtA6 LEU 79 H -0.16 0.48 -0.17 -0.55 8.37 7.97 2jxtA6 LEU 79 HA -0.40 0.18 0.85 -0.75 4.35 4.23 2jxtA6 LEU 79 HB2 -0.08 -0.05 0.12 -0.04 1.64 1.60 2jxtA6 LEU 79 HB3 -0.12 -0.02 0.00 -0.04 1.64 1.46 2jxtA6 LEU 79 HG -0.09 0.18 0.14 -0.04 1.64 1.83 2jxtA6 LEU 79 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2jxtA6 LEU 79 HD23 -0.04 -0.03 0.05 -0.04 0.89 0.83 2jxtA6 GLU 80 H -0.15 0.12 -0.24 -0.55 8.60 7.79 2jxtA6 GLU 80 HA -0.11 0.01 0.33 -0.75 4.29 3.76 2jxtA6 GLU 80 HB2 -0.16 0.09 0.06 -0.04 2.09 2.03 2jxtA6 GLU 80 HB3 -0.51 -0.01 -0.00 -0.04 1.99 1.43 2jxtA6 GLU 80 HG2 -0.12 0.14 -0.33 -0.04 2.34 1.99 2jxtA6 GLU 80 HG3 -0.16 -0.03 -0.11 -0.04 2.34 2.00 2jxtA6 HIS 81 H -0.33 0.05 0.11 -0.55 8.41 7.70 2jxtA6 HIS 81 HA 0.08 0.02 0.37 -0.75 4.63 4.35 2jxtA6 HIS 81 HB2 0.05 0.03 0.00 -0.04 3.26 3.30 2jxtA6 HIS 81 HB3 0.04 0.01 0.13 -0.04 3.20 3.33 2jxtA6 HIS 81 HD2 0.01 0.02 0.06 -0.04 6.97 7.01 2jxtA6 HIS 81 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 2jxtA6 HIS 82 H 0.13 0.13 0.21 -0.55 8.41 8.33 2jxtA6 HIS 82 HA -0.10 0.02 0.31 -0.75 4.63 4.11 2jxtA6 HIS 82 HB2 0.03 -0.09 -0.14 -0.04 3.26 3.02 2jxtA6 HIS 82 HB3 0.07 0.15 0.00 -0.04 3.20 3.38 2jxtA6 HIS 82 HD2 -0.03 -0.00 0.05 -0.04 6.97 6.95 2jxtA6 HIS 82 HE1 -0.05 -0.02 -0.00 -0.04 7.75 7.62 2jxtA6 HIS 83 H 0.01 0.30 -0.20 -0.55 8.41 7.97 2jxtA6 HIS 83 HA -0.10 -0.03 0.33 -0.75 4.63 4.08 2jxtA6 HIS 83 HB2 -0.19 -0.07 -0.03 -0.04 3.26 2.93 2jxtA6 HIS 83 HB3 -0.12 0.15 -0.01 -0.04 3.20 3.17 2jxtA6 HIS 83 HD2 -0.25 -0.12 -0.09 -0.04 6.97 6.47 2jxtA6 HIS 83 HE1 -0.03 -0.08 0.02 -0.04 7.75 7.61 2jxtA6 HIS 84 H -0.08 0.16 0.16 -0.55 8.41 8.10 2jxtA6 HIS 84 HA -0.34 0.10 0.88 -0.75 4.63 4.52 2jxtA6 HIS 84 HB2 -0.30 0.11 -0.16 -0.04 3.26 2.88 2jxtA6 HIS 84 HB3 -0.16 -0.04 0.07 -0.04 3.20 3.02 2jxtA6 HIS 84 HD2 -0.12 -0.10 -0.23 -0.04 6.97 6.48 2jxtA6 HIS 84 HE1 -0.03 -0.06 0.02 -0.04 7.75 7.63 2jxtA6 HIS 85 H -0.63 0.14 0.13 -0.55 8.41 7.50 2jxtA6 HIS 85 HA -0.30 0.11 0.64 -0.75 4.63 4.32 2jxtA6 HIS 85 HB2 -0.23 0.03 0.05 -0.04 3.26 3.07 2jxtA6 HIS 85 HB3 -0.14 -0.07 0.06 -0.04 3.20 3.01 2jxtA6 HIS 85 HD2 -0.07 -0.01 -0.06 -0.04 6.97 6.78 2jxtA6 HIS 85 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 2jxtA6 HIS 86 H -0.03 0.09 0.07 -0.55 8.41 7.99 2jxtA6 HIS 86 HA 0.03 0.25 0.66 -0.75 4.63 4.81 2jxtA6 HIS 86 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 2jxtA6 HIS 86 HB3 0.03 0.01 0.06 -0.04 3.20 3.26 2jxtA6 HIS 86 HD2 0.12 0.02 -0.09 -0.04 6.97 6.98 2jxtA6 HIS 86 HE1 0.05 -0.00 -0.02 -0.04 7.75 7.74