============================================================================= 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 4.570 3.426 -14.178 -99.200 -91.000 PHE 14 1.000 19.373 10.724 -25.600 -99.200 -91.000 PHE 23 1.000 14.200 9.558 -22.343 -99.200 -91.000 TYR 36 0.840 8.009 12.407 -11.553 -99.200 -91.000 TYR 40 0.840 14.916 13.661 -13.704 -99.200 -91.000 PHE 43 1.000 17.948 8.648 -19.663 -99.200 -91.000 HIS 47 0.900 23.472 6.621 -22.253 -99.200 -91.000 HIS 81 0.900 8.023 -17.128 -12.821 -99.200 -91.000 HIS 82 0.900 11.293 -17.500 -4.202 -99.200 -91.000 HIS 83 0.900 8.394 -24.063 -9.287 -99.200 -91.000 HIS 84 0.900 15.516 -21.985 -7.838 -99.200 -91.000 HIS 85 0.900 8.923 -24.378 -15.506 -99.200 -91.000 HIS 86 0.900 15.999 -24.980 -15.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxtA3 MET 1 HA -0.00 -0.05 0.16 -0.75 4.52 3.88 2jxtA3 MET 1 HB2 -0.00 -0.00 0.02 -0.04 2.15 2.13 2jxtA3 MET 1 HB3 -0.00 -0.03 -0.06 -0.04 2.03 1.90 2jxtA3 MET 1 HG2 -0.00 0.03 -0.23 -0.04 2.63 2.38 2jxtA3 MET 1 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.52 2jxtA3 MET 1 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 2jxtA3 LYS 2 H -0.01 0.10 0.03 -0.55 8.42 7.99 2jxtA3 LYS 2 HA -0.01 0.21 0.90 -0.75 4.32 4.67 2jxtA3 LYS 2 HB2 -0.01 -0.05 0.17 -0.04 1.87 1.93 2jxtA3 LYS 2 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 2jxtA3 LYS 2 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 2jxtA3 LYS 2 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 2jxtA3 LYS 2 HD2 -0.01 0.08 0.05 -0.04 1.69 1.76 2jxtA3 LYS 2 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2jxtA3 LYS 2 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2jxtA3 LYS 2 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2jxtA3 MET 3 H -0.01 0.26 0.02 -0.55 8.47 8.19 2jxtA3 MET 3 HA -0.00 0.12 0.80 -0.75 4.52 4.67 2jxtA3 MET 3 HB2 0.00 -0.05 -0.01 -0.04 2.15 2.06 2jxtA3 MET 3 HB3 -0.00 0.02 0.00 -0.04 2.03 2.01 2jxtA3 MET 3 HG2 -0.01 0.08 0.08 -0.04 2.63 2.74 2jxtA3 MET 3 HG3 -0.01 -0.01 -0.07 -0.04 2.56 2.43 2jxtA3 MET 3 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2jxtA3 LYS 4 H -0.00 0.19 0.10 -0.55 8.42 8.16 2jxtA3 LYS 4 HA -0.01 0.14 0.82 -0.75 4.32 4.52 2jxtA3 LYS 4 HB2 -0.02 0.07 -0.25 -0.04 1.87 1.64 2jxtA3 LYS 4 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 2jxtA3 LYS 4 HG2 -0.03 0.14 -0.28 -0.04 1.46 1.25 2jxtA3 LYS 4 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.40 2jxtA3 LYS 4 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 2jxtA3 LYS 4 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 2jxtA3 LYS 4 HE2 -0.02 0.07 -0.09 -0.04 2.99 2.91 2jxtA3 LYS 4 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2jxtA3 THR 5 H -0.01 0.17 0.04 -0.55 8.28 7.93 2jxtA3 THR 5 HA 0.02 -0.07 0.31 -0.75 4.39 3.89 2jxtA3 THR 5 HB 0.00 -0.02 -0.02 -0.04 4.32 4.25 2jxtA3 THR 5 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.17 2jxtA3 LYS 6 H 0.01 0.29 0.18 -0.55 8.42 8.35 2jxtA3 LYS 6 HA -0.14 0.13 0.64 -0.75 4.32 4.20 2jxtA3 LYS 6 HB2 -0.31 0.10 0.09 -0.04 1.87 1.71 2jxtA3 LYS 6 HB3 -0.55 -0.06 0.11 -0.04 1.79 1.25 2jxtA3 LYS 6 HG2 -0.12 -0.01 0.05 -0.04 1.46 1.35 2jxtA3 LYS 6 HG3 -0.03 0.09 0.17 -0.04 1.46 1.65 2jxtA3 LYS 6 HD2 0.16 0.09 0.00 -0.04 1.69 1.90 2jxtA3 LYS 6 HD3 -0.15 -0.09 0.00 -0.04 1.68 1.40 2jxtA3 LYS 6 HE2 0.03 0.06 0.11 -0.04 2.99 3.14 2jxtA3 LYS 6 HE3 0.06 -0.08 0.06 -0.04 2.99 2.99 2jxtA3 ILE 7 H -0.28 0.31 0.19 -0.55 8.25 7.92 2jxtA3 ILE 7 HA -0.08 0.22 0.98 -0.75 4.18 4.55 2jxtA3 ILE 7 HB -0.11 0.02 -0.08 -0.04 1.89 1.68 2jxtA3 ILE 7 HG12 -0.04 -0.03 -0.26 -0.04 1.49 1.12 2jxtA3 ILE 7 HG13 -0.05 0.06 -0.30 -0.04 1.21 0.89 2jxtA3 ILE 7 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.53 2jxtA3 ILE 7 HD13 -0.08 -0.04 -0.19 -0.04 0.88 0.53 2jxtA3 PHE 8 H 0.11 0.74 0.29 -0.55 8.34 8.93 2jxtA3 PHE 8 HA -0.01 0.34 1.13 -0.75 4.62 5.34 2jxtA3 PHE 8 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.16 2jxtA3 PHE 8 HB3 -0.01 -0.04 -0.06 -0.04 3.06 2.90 2jxtA3 PHE 8 HD2 -0.03 0.02 -0.31 -0.04 7.28 6.92 2jxtA3 PHE 8 HE2 -0.03 0.08 -0.32 -0.04 7.38 7.07 2jxtA3 PHE 8 HZ -0.03 0.03 -0.19 -0.04 7.32 7.09 2jxtA3 ARG 9 H 0.09 0.54 0.20 -0.55 8.46 8.74 2jxtA3 ARG 9 HA 0.09 0.14 0.82 -0.75 4.34 4.63 2jxtA3 ARG 9 HB2 0.03 -0.03 -0.01 -0.04 1.90 1.85 2jxtA3 ARG 9 HB3 0.05 -0.00 0.13 -0.04 1.80 1.93 2jxtA3 ARG 9 HG2 0.05 0.01 -0.20 -0.04 1.67 1.49 2jxtA3 ARG 9 HG3 0.05 -0.01 -0.19 -0.04 1.67 1.48 2jxtA3 ARG 9 HD2 0.03 0.00 -0.05 -0.04 3.22 3.16 2jxtA3 ARG 9 HD3 0.03 0.02 -0.07 -0.04 3.22 3.16 2jxtA3 VAL 10 H 0.12 0.73 0.21 -0.55 8.24 8.76 2jxtA3 VAL 10 HA 0.06 0.07 0.64 -0.75 4.13 4.14 2jxtA3 VAL 10 HB 0.18 0.01 0.12 -0.04 2.12 2.39 2jxtA3 VAL 10 HG13 0.05 0.02 -0.10 -0.04 0.97 0.90 2jxtA3 VAL 10 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.91 2jxtA3 LYS 11 H -0.02 0.66 0.40 -0.55 8.42 8.91 2jxtA3 LYS 11 HA -0.15 0.30 1.10 -0.75 4.32 4.83 2jxtA3 LYS 11 HB2 -0.03 0.03 0.02 -0.04 1.87 1.84 2jxtA3 LYS 11 HB3 -0.05 -0.09 0.20 -0.04 1.79 1.81 2jxtA3 LYS 11 HG2 -0.05 -0.02 -0.04 -0.04 1.46 1.31 2jxtA3 LYS 11 HG3 -0.11 -0.07 -0.19 -0.04 1.46 1.06 2jxtA3 LYS 11 HD2 -0.19 0.15 0.14 -0.04 1.69 1.74 2jxtA3 LYS 11 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.51 2jxtA3 LYS 11 HE2 -0.06 0.03 -0.11 -0.04 2.99 2.82 2jxtA3 LYS 11 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 2jxtA3 GLY 12 H -0.70 0.80 0.38 -0.55 8.43 8.37 2jxtA3 GLY 12 HA2 -0.29 0.00 0.62 -0.51 4.01 3.83 2jxtA3 GLY 12 HA3 -0.72 0.12 0.53 -0.51 4.01 3.44 2jxtA3 LYS 13 H -0.10 0.74 0.35 -0.55 8.42 8.85 2jxtA3 LYS 13 HA 0.05 0.22 0.84 -0.75 4.32 4.67 2jxtA3 LYS 13 HB2 -0.02 -0.04 -0.08 -0.04 1.87 1.68 2jxtA3 LYS 13 HB3 -0.05 0.01 -0.26 -0.04 1.79 1.45 2jxtA3 LYS 13 HG2 -0.08 0.04 -0.26 -0.04 1.46 1.13 2jxtA3 LYS 13 HG3 -0.09 -0.08 -0.46 -0.04 1.46 0.78 2jxtA3 LYS 13 HD2 -0.05 -0.04 -0.14 -0.04 1.69 1.42 2jxtA3 LYS 13 HD3 -0.06 0.05 -0.16 -0.04 1.68 1.47 2jxtA3 LYS 13 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2jxtA3 LYS 13 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.90 2jxtA3 PHE 14 H -0.03 0.68 0.26 -0.55 8.34 8.70 2jxtA3 PHE 14 HA -0.01 0.26 0.99 -0.75 4.62 5.10 2jxtA3 PHE 14 HB2 -0.14 0.10 0.09 -0.04 3.15 3.16 2jxtA3 PHE 14 HB3 -0.24 -0.09 -0.04 -0.04 3.06 2.65 2jxtA3 PHE 14 HD2 0.18 0.04 -0.17 -0.04 7.28 7.29 2jxtA3 PHE 14 HE2 0.07 -0.02 -0.13 -0.04 7.38 7.27 2jxtA3 PHE 14 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 2jxtA3 LEU 15 H 0.10 0.69 0.29 -0.55 8.37 8.90 2jxtA3 LEU 15 HA -0.07 0.16 0.56 -0.75 4.35 4.25 2jxtA3 LEU 15 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 2jxtA3 LEU 15 HB3 0.04 -0.01 0.16 -0.04 1.64 1.79 2jxtA3 LEU 15 HG 0.00 0.02 -0.07 -0.04 1.64 1.55 2jxtA3 LEU 15 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.65 2jxtA3 LEU 15 HD23 -0.03 0.04 -0.32 -0.04 0.89 0.55 2jxtA3 MET 16 H -0.07 0.77 0.29 -0.55 8.47 8.91 2jxtA3 MET 16 HA 0.07 0.04 0.60 -0.75 4.52 4.47 2jxtA3 MET 16 HB2 0.25 0.10 -0.20 -0.04 2.15 2.27 2jxtA3 MET 16 HB3 -0.03 0.01 0.07 -0.04 2.03 2.04 2jxtA3 MET 16 HG2 0.13 -0.01 0.08 -0.04 2.63 2.79 2jxtA3 MET 16 HG3 0.21 0.00 -0.01 -0.04 2.56 2.72 2jxtA3 MET 16 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 2jxtA3 GLY 17 H 0.03 0.18 0.12 -0.55 8.43 8.22 2jxtA3 GLY 17 HA2 0.01 0.04 0.36 -0.51 4.01 3.92 2jxtA3 GLY 17 HA3 0.01 0.12 0.48 -0.51 4.01 4.11 2jxtA3 ASP 18 H 0.00 0.07 -0.09 -0.55 8.40 7.83 2jxtA3 ASP 18 HA -0.01 0.00 0.22 -0.75 4.63 4.09 2jxtA3 ASP 18 HB2 -0.01 0.20 -0.13 -0.04 2.71 2.73 2jxtA3 ASP 18 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.80 2jxtA3 LYS 19 H -0.03 0.18 -0.92 -0.55 8.42 7.09 2jxtA3 LYS 19 HA -0.04 0.15 0.90 -0.75 4.32 4.57 2jxtA3 LYS 19 HB2 -0.06 0.13 0.03 -0.04 1.87 1.94 2jxtA3 LYS 19 HB3 -0.06 -0.03 -0.03 -0.04 1.79 1.63 2jxtA3 LYS 19 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.31 2jxtA3 LYS 19 HG3 -0.02 0.19 -0.21 -0.04 1.46 1.38 2jxtA3 LYS 19 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.57 2jxtA3 LYS 19 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 2jxtA3 LYS 19 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2jxtA3 LYS 19 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 2jxtA3 LEU 20 H -0.07 0.16 0.06 -0.55 8.37 7.98 2jxtA3 LEU 20 HA -0.15 0.24 0.66 -0.75 4.35 4.35 2jxtA3 LEU 20 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.64 2jxtA3 LEU 20 HB3 -0.07 -0.01 -0.13 -0.04 1.64 1.38 2jxtA3 LEU 20 HG -0.04 -0.03 -0.15 -0.04 1.64 1.37 2jxtA3 LEU 20 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.77 2jxtA3 LEU 20 HD23 -0.03 0.01 -0.31 -0.04 0.89 0.51 2jxtA3 GLN 21 H -0.49 0.63 0.26 -0.55 8.47 8.33 2jxtA3 GLN 21 HA -0.18 0.15 0.72 -0.75 4.36 4.30 2jxtA3 GLN 21 HB2 -1.33 0.02 0.15 -0.04 2.15 0.95 2jxtA3 GLN 21 HB3 -0.26 0.02 -0.04 -0.04 2.02 1.69 2jxtA3 GLN 21 HG2 -0.14 -0.03 -0.01 -0.04 2.40 2.18 2jxtA3 GLN 21 HG3 -0.13 0.01 -0.03 -0.04 2.39 2.20 2jxtA3 GLN 21 HE21 -0.76 0.01 0.12 -0.04 6.97 6.30 2jxtA3 GLN 21 HE22 -0.22 0.23 0.25 -0.04 7.69 7.90 2jxtA3 PRO 22 HA -0.06 0.23 0.78 -0.51 4.44 4.88 2jxtA3 PRO 22 HB2 -0.03 -0.00 0.05 -0.04 2.28 2.26 2jxtA3 PRO 22 HB3 -0.06 0.00 0.10 -0.04 2.02 2.02 2jxtA3 PRO 22 HG2 -0.00 -0.01 0.17 -0.04 2.03 2.15 2jxtA3 PRO 22 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 2jxtA3 PRO 22 HD2 -0.05 0.04 0.26 -0.04 3.68 3.89 2jxtA3 PRO 22 HD3 -0.07 0.28 0.29 -0.04 3.65 4.11 2jxtA3 PHE 23 H -0.08 0.36 0.20 -0.55 8.34 8.28 2jxtA3 PHE 23 HA 0.19 0.16 0.81 -0.75 4.62 5.02 2jxtA3 PHE 23 HB2 0.23 -0.03 -0.04 -0.04 3.15 3.27 2jxtA3 PHE 23 HB3 0.51 0.07 -0.06 -0.04 3.06 3.53 2jxtA3 PHE 23 HD2 0.30 0.01 -0.31 -0.04 7.28 7.24 2jxtA3 PHE 23 HE2 0.04 0.07 -0.19 -0.04 7.38 7.26 2jxtA3 PHE 23 HZ -0.02 -0.02 -0.17 -0.04 7.32 7.07 2jxtA3 THR 24 H 0.26 0.19 0.08 -0.55 8.28 8.25 2jxtA3 THR 24 HA 0.08 0.32 0.99 -0.75 4.39 5.03 2jxtA3 THR 24 HB 0.09 -0.04 0.17 -0.04 4.32 4.51 2jxtA3 THR 24 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.04 2jxtA3 LYS 25 H 0.31 0.67 0.14 -0.55 8.42 8.99 2jxtA3 LYS 25 HA 0.14 0.10 0.69 -0.75 4.32 4.50 2jxtA3 LYS 25 HB2 0.55 0.01 0.00 -0.04 1.87 2.39 2jxtA3 LYS 25 HB3 0.18 -0.03 -0.08 -0.04 1.79 1.81 2jxtA3 LYS 25 HG2 0.02 0.00 -0.12 -0.04 1.46 1.33 2jxtA3 LYS 25 HG3 -0.19 -0.01 -0.09 -0.04 1.46 1.13 2jxtA3 LYS 25 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 2jxtA3 LYS 25 HD3 -0.18 0.00 -0.03 -0.04 1.68 1.43 2jxtA3 LYS 25 HE2 -0.12 -0.05 -0.13 -0.04 2.99 2.66 2jxtA3 LYS 25 HE3 0.02 -0.03 -0.46 -0.04 2.99 2.47 2jxtA3 GLU 26 H 0.06 0.18 0.21 -0.55 8.60 8.50 2jxtA3 GLU 26 HA 0.07 0.28 0.97 -0.75 4.29 4.86 2jxtA3 GLU 26 HB2 0.02 -0.07 0.19 -0.04 2.09 2.20 2jxtA3 GLU 26 HB3 0.02 -0.00 -0.02 -0.04 1.99 1.95 2jxtA3 GLU 26 HG2 0.04 0.06 -0.05 -0.04 2.34 2.35 2jxtA3 GLU 26 HG3 0.05 0.09 -0.01 -0.04 2.34 2.42 2jxtA3 LEU 27 H 0.08 0.64 0.30 -0.55 8.37 8.85 2jxtA3 LEU 27 HA 0.02 0.09 0.62 -0.75 4.35 4.32 2jxtA3 LEU 27 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 2jxtA3 LEU 27 HB3 0.02 0.05 -0.19 -0.04 1.64 1.48 2jxtA3 LEU 27 HG 0.09 -0.05 -0.27 -0.04 1.64 1.36 2jxtA3 LEU 27 HD13 0.01 0.00 -0.12 -0.04 0.93 0.77 2jxtA3 LEU 27 HD23 0.10 0.05 -0.03 -0.04 0.89 0.96 2jxtA3 ASN 28 H 0.02 0.15 0.14 -0.55 8.53 8.29 2jxtA3 ASN 28 HA 0.04 0.32 1.04 -0.75 4.76 5.41 2jxtA3 ASN 28 HB2 0.01 0.07 -0.07 -0.04 2.88 2.84 2jxtA3 ASN 28 HB3 -0.00 -0.00 -0.02 -0.04 2.79 2.72 2jxtA3 ASN 28 HD21 -0.00 0.05 -0.08 -0.04 7.03 6.96 2jxtA3 ASN 28 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 2jxtA3 ALA 29 H 0.14 0.73 0.23 -0.55 8.40 8.95 2jxtA3 ALA 29 HA 0.07 0.12 0.58 -0.75 4.34 4.35 2jxtA3 ALA 29 HB3 0.10 -0.00 -0.15 -0.04 1.41 1.32 2jxtA3 ILE 30 H 0.06 0.17 0.15 -0.55 8.25 8.07 2jxtA3 ILE 30 HA 0.07 0.12 0.58 -0.75 4.18 4.21 2jxtA3 ILE 30 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 2jxtA3 ILE 30 HG12 0.02 0.06 -0.04 -0.04 1.49 1.48 2jxtA3 ILE 30 HG13 0.02 0.04 -0.15 -0.04 1.21 1.08 2jxtA3 ILE 30 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 2jxtA3 ILE 30 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 2jxtA3 ARG 31 H 0.03 0.07 -0.01 -0.55 8.46 8.01 2jxtA3 ARG 31 HA 0.13 0.24 0.53 -0.75 4.34 4.49 2jxtA3 ARG 31 HB2 -0.02 -0.07 0.11 -0.04 1.90 1.88 2jxtA3 ARG 31 HB3 0.04 0.27 -0.11 -0.04 1.80 1.95 2jxtA3 ARG 31 HG2 -0.00 -0.06 -0.15 -0.04 1.67 1.42 2jxtA3 ARG 31 HG3 -0.05 -0.22 -0.14 -0.04 1.67 1.22 2jxtA3 ARG 31 HD2 0.01 0.11 -0.09 -0.04 3.22 3.21 2jxtA3 ARG 31 HD3 0.00 0.05 -0.07 -0.04 3.22 3.16 2jxtA3 GLU 32 H -0.18 0.28 0.11 -0.55 8.60 8.27 2jxtA3 GLU 32 HA -0.64 0.08 0.34 -0.75 4.29 3.31 2jxtA3 GLU 32 HB2 -0.13 0.01 0.09 -0.04 2.09 2.02 2jxtA3 GLU 32 HB3 -0.24 0.06 0.00 -0.04 1.99 1.77 2jxtA3 GLU 32 HG2 -0.30 0.01 -0.00 -0.04 2.34 2.01 2jxtA3 GLU 32 HG3 -0.15 -0.01 0.07 -0.04 2.34 2.20 2jxtA3 GLU 33 H -0.15 0.10 -0.27 -0.55 8.60 7.73 2jxtA3 GLU 33 HA 0.00 0.11 0.31 -0.75 4.29 3.96 2jxtA3 GLU 33 HB2 -0.02 -0.04 -0.02 -0.04 2.09 1.97 2jxtA3 GLU 33 HB3 0.04 0.08 0.00 -0.04 1.99 2.07 2jxtA3 GLU 33 HG2 0.03 0.07 -0.00 -0.04 2.34 2.40 2jxtA3 GLU 33 HG3 0.11 0.06 0.01 -0.04 2.34 2.48 2jxtA3 GLU 34 H -0.19 0.26 -0.45 -0.55 8.60 7.68 2jxtA3 GLU 34 HA -0.05 0.14 0.59 -0.75 4.29 4.21 2jxtA3 GLU 34 HB2 -0.09 0.10 0.17 -0.04 2.09 2.23 2jxtA3 GLU 34 HB3 -0.04 0.06 0.06 -0.04 1.99 2.03 2jxtA3 GLU 34 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 2jxtA3 GLU 34 HG3 -0.00 -0.22 0.13 -0.04 2.34 2.21 2jxtA3 ILE 35 H -0.41 0.29 -0.12 -0.55 8.25 7.46 2jxtA3 ILE 35 HA -0.17 0.02 0.18 -0.75 4.18 3.46 2jxtA3 ILE 35 HB -0.62 0.14 0.12 -0.04 1.89 1.49 2jxtA3 ILE 35 HG12 -0.37 0.01 -0.09 -0.04 1.49 0.98 2jxtA3 ILE 35 HG13 -0.62 0.08 -0.02 -0.04 1.21 0.62 2jxtA3 ILE 35 HG23 -0.16 0.00 -0.14 -0.04 0.93 0.60 2jxtA3 ILE 35 HD13 -1.06 -0.00 -0.10 -0.04 0.88 -0.33 2jxtA3 TYR 36 H -0.74 0.30 -0.26 -0.55 8.29 7.03 2jxtA3 TYR 36 HA -0.35 0.03 0.30 -0.75 4.56 3.79 2jxtA3 TYR 36 HB2 0.01 0.02 0.05 -0.04 3.06 3.10 2jxtA3 TYR 36 HB3 0.05 0.03 0.01 -0.04 2.98 3.03 2jxtA3 TYR 36 HD2 -0.05 0.03 0.00 -0.04 7.15 7.09 2jxtA3 TYR 36 HE2 -0.04 -0.03 -0.08 -0.04 6.85 6.66 2jxtA3 GLU 37 H 0.09 0.22 -0.16 -0.55 8.60 8.20 2jxtA3 GLU 37 HA 0.17 0.03 0.36 -0.75 4.29 4.10 2jxtA3 GLU 37 HB2 0.04 0.13 0.17 -0.04 2.09 2.39 2jxtA3 GLU 37 HB3 0.06 -0.00 0.00 -0.04 1.99 2.01 2jxtA3 GLU 37 HG2 0.13 -0.03 0.08 -0.04 2.34 2.48 2jxtA3 GLU 37 HG3 0.07 0.01 0.06 -0.04 2.34 2.44 2jxtA3 ARG 38 H -0.02 0.47 -0.19 -0.55 8.46 8.16 2jxtA3 ARG 38 HA 0.01 0.03 0.33 -0.75 4.34 3.96 2jxtA3 ARG 38 HB2 -0.03 0.03 0.06 -0.04 1.90 1.92 2jxtA3 ARG 38 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 2jxtA3 ARG 38 HG2 -0.03 0.32 -0.05 -0.04 1.67 1.87 2jxtA3 ARG 38 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.57 2jxtA3 ARG 38 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2jxtA3 ARG 38 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.09 2jxtA3 LEU 39 H -0.06 0.69 -0.05 -0.55 8.37 8.41 2jxtA3 LEU 39 HA 0.08 -0.00 0.39 -0.75 4.35 4.06 2jxtA3 LEU 39 HB2 -0.19 0.11 0.12 -0.04 1.64 1.64 2jxtA3 LEU 39 HB3 0.12 -0.01 -0.08 -0.04 1.64 1.63 2jxtA3 LEU 39 HG 0.02 0.04 -0.00 -0.04 1.64 1.65 2jxtA3 LEU 39 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.92 2jxtA3 LEU 39 HD23 0.20 -0.01 -0.08 -0.04 0.89 0.96 2jxtA3 TYR 40 H -0.19 0.54 -0.02 -0.55 8.29 8.07 2jxtA3 TYR 40 HA 0.10 0.02 0.31 -0.75 4.56 4.24 2jxtA3 TYR 40 HB2 0.07 0.10 0.07 -0.04 3.06 3.26 2jxtA3 TYR 40 HB3 0.05 -0.07 0.06 -0.04 2.98 2.97 2jxtA3 TYR 40 HD2 0.05 -0.02 -0.09 -0.04 7.15 7.05 2jxtA3 TYR 40 HE2 0.03 0.00 -0.08 -0.04 6.85 6.75 2jxtA3 SER 41 H 0.14 0.34 -0.55 -0.55 8.46 7.84 2jxtA3 SER 41 HA 0.09 0.05 0.55 -0.75 4.49 4.43 2jxtA3 SER 41 HB2 0.07 0.03 0.10 -0.04 3.95 4.11 2jxtA3 SER 41 HB3 0.05 0.12 0.22 -0.04 3.93 4.27 2jxtA3 GLU 42 H 0.04 0.72 0.13 -0.55 8.60 8.94 2jxtA3 GLU 42 HA -0.05 -0.01 0.36 -0.75 4.29 3.84 2jxtA3 GLU 42 HB2 -0.07 0.07 0.15 -0.04 2.09 2.20 2jxtA3 GLU 42 HB3 -0.18 0.02 0.17 -0.04 1.99 1.95 2jxtA3 GLU 42 HG2 -0.29 -0.02 -0.13 -0.04 2.34 1.86 2jxtA3 GLU 42 HG3 -0.13 -0.02 0.06 -0.04 2.34 2.21 2jxtA3 PHE 43 H 0.14 0.66 -0.04 -0.55 8.34 8.54 2jxtA3 PHE 43 HA -0.02 -0.00 0.43 -0.75 4.62 4.27 2jxtA3 PHE 43 HB2 -0.01 0.12 -0.00 -0.04 3.15 3.22 2jxtA3 PHE 43 HB3 -0.06 0.01 -0.07 -0.04 3.06 2.90 2jxtA3 PHE 43 HD2 -0.28 0.16 -0.06 -0.04 7.28 7.06 2jxtA3 PHE 43 HE2 -0.69 -0.02 -0.09 -0.04 7.38 6.54 2jxtA3 PHE 43 HZ -1.84 -0.04 -0.12 -0.04 7.32 5.28 2jxtA3 GLY 44 H 0.16 0.31 -0.43 -0.55 8.43 7.92 2jxtA3 GLY 44 HA2 0.09 -0.05 0.33 -0.51 4.01 3.87 2jxtA3 GLY 44 HA3 0.08 0.10 0.27 -0.51 4.01 3.94 2jxtA3 SER 45 H 0.03 0.36 -0.35 -0.55 8.46 7.95 2jxtA3 SER 45 HA -0.00 0.09 0.64 -0.75 4.49 4.47 2jxtA3 SER 45 HB2 -0.04 0.02 0.28 -0.04 3.95 4.16 2jxtA3 SER 45 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 2jxtA3 LYS 46 H -0.07 0.63 0.22 -0.55 8.42 8.65 2jxtA3 LYS 46 HA -0.13 0.09 0.35 -0.75 4.32 3.87 2jxtA3 LYS 46 HB2 -0.23 -0.02 0.13 -0.04 1.87 1.70 2jxtA3 LYS 46 HB3 -0.13 -0.05 0.10 -0.04 1.79 1.67 2jxtA3 LYS 46 HG2 -0.16 0.28 0.06 -0.04 1.46 1.60 2jxtA3 LYS 46 HG3 -0.03 0.02 -0.17 -0.04 1.46 1.24 2jxtA3 LYS 46 HD2 -0.28 -0.04 -0.08 -0.04 1.69 1.24 2jxtA3 LYS 46 HD3 -0.14 -0.01 -0.03 -0.04 1.68 1.46 2jxtA3 LYS 46 HE2 -0.12 0.00 0.02 -0.04 2.99 2.85 2jxtA3 LYS 46 HE3 -0.15 0.00 0.02 -0.04 2.99 2.82 2jxtA3 HIS 47 H 0.03 0.17 -0.32 -0.55 8.41 7.74 2jxtA3 HIS 47 HA -0.02 0.15 0.73 -0.75 4.63 4.73 2jxtA3 HIS 47 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 2jxtA3 HIS 47 HB3 0.01 -0.03 0.11 -0.04 3.20 3.25 2jxtA3 HIS 47 HD2 -0.03 -0.02 0.07 -0.04 6.97 6.95 2jxtA3 HIS 47 HE1 -0.18 -0.06 -0.05 -0.04 7.75 7.43 2jxtA3 ARG 48 H 0.05 0.02 -0.34 -0.55 8.46 7.64 2jxtA3 ARG 48 HA 0.04 0.34 0.38 -0.75 4.34 4.36 2jxtA3 ARG 48 HB2 0.04 0.13 -0.07 -0.04 1.90 1.96 2jxtA3 ARG 48 HB3 0.03 -0.09 0.20 -0.04 1.80 1.90 2jxtA3 ARG 48 HG2 0.01 0.09 0.05 -0.04 1.67 1.78 2jxtA3 ARG 48 HG3 0.00 -0.03 -0.29 -0.04 1.67 1.32 2jxtA3 ARG 48 HD2 0.01 -0.05 0.01 -0.04 3.22 3.14 2jxtA3 ARG 48 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2jxtA3 VAL 49 H 0.13 0.35 -0.48 -0.55 8.24 7.69 2jxtA3 VAL 49 HA 0.07 0.16 0.59 -0.75 4.13 4.19 2jxtA3 VAL 49 HB 0.13 -0.12 -0.12 -0.04 2.12 1.97 2jxtA3 VAL 49 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 2jxtA3 VAL 49 HG23 0.11 0.02 -0.11 -0.04 0.95 0.93 2jxtA3 PRO 50 HA 0.02 0.13 0.53 -0.51 4.44 4.61 2jxtA3 PRO 50 HB2 -0.02 -0.14 0.05 -0.04 2.28 2.13 2jxtA3 PRO 50 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 2jxtA3 PRO 50 HG2 0.00 -0.08 0.05 -0.04 2.03 1.97 2jxtA3 PRO 50 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2jxtA3 PRO 50 HD2 0.04 0.08 0.25 -0.04 3.68 4.00 2jxtA3 PRO 50 HD3 0.03 0.35 0.26 -0.04 3.65 4.26 2jxtA3 ARG 51 H -0.08 0.19 0.17 -0.55 8.46 8.18 2jxtA3 ARG 51 HA -0.10 0.10 0.30 -0.75 4.34 3.89 2jxtA3 ARG 51 HB2 -0.87 0.05 0.10 -0.04 1.90 1.15 2jxtA3 ARG 51 HB3 -0.65 0.02 0.14 -0.04 1.80 1.27 2jxtA3 ARG 51 HG2 -0.19 -0.04 0.10 -0.04 1.67 1.50 2jxtA3 ARG 51 HG3 -0.22 0.04 -0.12 -0.04 1.67 1.32 2jxtA3 ARG 51 HD2 -0.43 0.02 -0.02 -0.04 3.22 2.75 2jxtA3 ARG 51 HD3 -0.39 0.00 0.01 -0.04 3.22 2.81 2jxtA3 SER 52 H -0.07 0.02 -0.38 -0.55 8.46 7.48 2jxtA3 SER 52 HA -0.06 0.08 0.43 -0.75 4.49 4.19 2jxtA3 SER 52 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.91 2jxtA3 SER 52 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.84 2jxtA3 LYS 53 H -0.02 0.49 -0.47 -0.55 8.42 7.87 2jxtA3 LYS 53 HA 0.01 0.17 0.80 -0.75 4.32 4.54 2jxtA3 LYS 53 HB2 0.03 0.12 0.05 -0.04 1.87 2.03 2jxtA3 LYS 53 HB3 0.04 -0.08 0.21 -0.04 1.79 1.92 2jxtA3 LYS 53 HG2 0.01 -0.11 -0.27 -0.04 1.46 1.04 2jxtA3 LYS 53 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 2jxtA3 LYS 53 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.57 2jxtA3 LYS 53 HD3 0.00 0.17 -0.08 -0.04 1.68 1.73 2jxtA3 LYS 53 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 2jxtA3 LYS 53 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2jxtA3 VAL 54 H -0.00 0.46 -0.19 -0.55 8.24 7.97 2jxtA3 VAL 54 HA 0.02 0.19 1.01 -0.75 4.13 4.60 2jxtA3 VAL 54 HB 0.15 -0.04 0.03 -0.04 2.12 2.22 2jxtA3 VAL 54 HG13 -0.15 -0.02 -0.17 -0.04 0.97 0.58 2jxtA3 VAL 54 HG23 -0.15 0.04 -0.29 -0.04 0.95 0.50 2jxtA3 LYS 55 H 0.17 0.64 0.30 -0.55 8.42 8.98 2jxtA3 LYS 55 HA 0.11 0.14 0.88 -0.75 4.32 4.70 2jxtA3 LYS 55 HB2 0.04 0.06 -0.22 -0.04 1.87 1.70 2jxtA3 LYS 55 HB3 0.03 -0.07 0.05 -0.04 1.79 1.75 2jxtA3 LYS 55 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 2jxtA3 LYS 55 HG3 0.01 0.06 -0.27 -0.04 1.46 1.22 2jxtA3 LYS 55 HD2 0.05 -0.05 0.15 -0.04 1.69 1.79 2jxtA3 LYS 55 HD3 0.02 0.02 0.00 -0.04 1.68 1.67 2jxtA3 LYS 55 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 2jxtA3 LYS 55 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 2jxtA3 ILE 56 H 0.10 0.19 0.13 -0.55 8.25 8.12 2jxtA3 ILE 56 HA 0.00 0.11 0.88 -0.75 4.18 4.42 2jxtA3 ILE 56 HB 0.09 0.01 0.07 -0.04 1.89 2.02 2jxtA3 ILE 56 HG12 0.11 0.03 -0.13 -0.04 1.49 1.45 2jxtA3 ILE 56 HG13 0.10 -0.01 -0.12 -0.04 1.21 1.13 2jxtA3 ILE 56 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 2jxtA3 ILE 56 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.77 2jxtA3 GLU 57 H -0.08 0.51 0.47 -0.55 8.60 8.95 2jxtA3 GLU 57 HA -0.02 0.18 0.94 -0.75 4.29 4.63 2jxtA3 GLU 57 HB2 -0.09 0.08 -0.03 -0.04 2.09 2.01 2jxtA3 GLU 57 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.85 2jxtA3 GLU 57 HG2 -0.05 0.05 -0.22 -0.04 2.34 2.08 2jxtA3 GLU 57 HG3 -0.11 -0.10 -0.21 -0.04 2.34 1.88 2jxtA3 GLU 58 H -0.05 0.61 0.43 -0.55 8.60 9.04 2jxtA3 GLU 58 HA 0.00 0.16 0.86 -0.75 4.29 4.56 2jxtA3 GLU 58 HB2 -0.02 0.07 -0.19 -0.04 2.09 1.90 2jxtA3 GLU 58 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.94 2jxtA3 GLU 58 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 2jxtA3 GLU 58 HG3 0.01 0.03 0.09 -0.04 2.34 2.42 2jxtA3 ILE 59 H 0.02 0.25 0.17 -0.55 8.25 8.14 2jxtA3 ILE 59 HA 0.04 0.13 0.91 -0.75 4.18 4.50 2jxtA3 ILE 59 HB -0.01 0.01 0.05 -0.04 1.89 1.90 2jxtA3 ILE 59 HG12 -0.04 0.05 -0.14 -0.04 1.49 1.31 2jxtA3 ILE 59 HG13 -0.00 -0.04 -0.44 -0.04 1.21 0.69 2jxtA3 ILE 59 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.59 2jxtA3 ILE 59 HD13 -0.12 -0.01 -0.08 -0.04 0.88 0.63 2jxtA3 GLU 60 H 0.14 0.22 -0.00 -0.55 8.60 8.42 2jxtA3 GLU 60 HA 0.10 0.15 0.87 -0.75 4.29 4.65 2jxtA3 GLU 60 HB2 0.05 0.03 -0.12 -0.04 2.09 2.00 2jxtA3 GLU 60 HB3 0.06 0.09 0.07 -0.04 1.99 2.16 2jxtA3 GLU 60 HG2 0.02 0.00 -0.04 -0.04 2.34 2.29 2jxtA3 GLU 60 HG3 0.02 0.05 -0.25 -0.04 2.34 2.12 2jxtA3 GLU 61 H 0.07 0.18 0.17 -0.55 8.60 8.47 2jxtA3 GLU 61 HA -0.30 0.22 0.94 -0.75 4.29 4.40 2jxtA3 GLU 61 HB2 -0.06 -0.06 0.01 -0.04 2.09 1.94 2jxtA3 GLU 61 HB3 -0.05 -0.00 0.11 -0.04 1.99 2.01 2jxtA3 GLU 61 HG2 -0.23 0.11 -0.15 -0.04 2.34 2.03 2jxtA3 GLU 61 HG3 -0.67 -0.04 0.03 -0.04 2.34 1.61 2jxtA3 ILE 62 H -0.22 0.72 0.40 -0.55 8.25 8.60 2jxtA3 ILE 62 HA -0.06 0.15 0.80 -0.75 4.18 4.32 2jxtA3 ILE 62 HB -0.04 -0.06 0.10 -0.04 1.89 1.85 2jxtA3 ILE 62 HG12 -0.07 0.11 -0.09 -0.04 1.49 1.40 2jxtA3 ILE 62 HG13 -0.07 -0.01 -0.30 -0.04 1.21 0.79 2jxtA3 ILE 62 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 2jxtA3 ILE 62 HD13 -0.01 0.00 -0.27 -0.04 0.88 0.56 2jxtA3 SER 63 H -0.04 0.12 0.16 -0.55 8.46 8.15 2jxtA3 SER 63 HA -0.06 0.25 0.79 -0.75 4.49 4.71 2jxtA3 SER 63 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.93 2jxtA3 SER 63 HB3 -0.03 0.06 0.11 -0.04 3.93 4.04 2jxtA3 PRO 64 HA -0.03 0.07 0.29 -0.51 4.44 4.26 2jxtA3 PRO 64 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.30 2jxtA3 PRO 64 HB3 -0.03 0.06 0.09 -0.04 2.02 2.11 2jxtA3 PRO 64 HG2 -0.01 0.03 0.01 -0.04 2.03 2.03 2jxtA3 PRO 64 HG3 -0.02 0.11 0.02 -0.04 2.03 2.11 2jxtA3 PRO 64 HD2 -0.03 0.08 0.22 -0.04 3.68 3.91 2jxtA3 PRO 64 HD3 -0.05 0.21 0.19 -0.04 3.65 3.96 2jxtA3 GLU 65 H -0.01 0.01 -0.63 -0.55 8.60 7.42 2jxtA3 GLU 65 HA 0.00 0.24 0.78 -0.75 4.29 4.56 2jxtA3 GLU 65 HB2 0.00 0.05 0.08 -0.04 2.09 2.18 2jxtA3 GLU 65 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 2jxtA3 GLU 65 HG2 -0.01 -0.13 -0.05 -0.04 2.34 2.11 2jxtA3 GLU 65 HG3 -0.01 0.03 -0.18 -0.04 2.34 2.15 2jxtA3 GLU 66 H -0.02 0.46 -0.16 -0.55 8.60 8.34 2jxtA3 GLU 66 HA -0.00 0.20 0.70 -0.75 4.29 4.43 2jxtA3 GLU 66 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 2jxtA3 GLU 66 HB3 -0.01 0.02 0.16 -0.04 1.99 2.12 2jxtA3 GLU 66 HG2 -0.02 -0.11 -0.05 -0.04 2.34 2.12 2jxtA3 GLU 66 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.30 2jxtA3 VAL 67 H -0.01 0.14 -0.49 -0.55 8.24 7.33 2jxtA3 VAL 67 HA -0.00 0.04 0.48 -0.75 4.13 3.90 2jxtA3 VAL 67 HB -0.01 0.12 -0.07 -0.04 2.12 2.13 2jxtA3 VAL 67 HG13 -0.00 -0.05 -0.14 -0.04 0.97 0.73 2jxtA3 VAL 67 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 2jxtA3 GLN 68 H 0.01 0.08 0.13 -0.55 8.47 8.14 2jxtA3 GLN 68 HA 0.01 0.22 0.65 -0.75 4.36 4.49 2jxtA3 GLN 68 HB2 0.02 -0.05 0.11 -0.04 2.15 2.18 2jxtA3 GLN 68 HB3 0.01 0.02 0.01 -0.04 2.02 2.01 2jxtA3 GLN 68 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 2jxtA3 GLN 68 HG3 0.01 0.04 -0.03 -0.04 2.39 2.37 2jxtA3 GLN 68 HE21 0.00 0.28 -0.34 -0.04 6.97 6.88 2jxtA3 GLN 68 HE22 0.01 0.07 -0.51 -0.04 7.69 7.22 2jxtA3 ASP 69 H 0.01 -0.03 0.03 -0.55 8.40 7.86 2jxtA3 ASP 69 HA 0.00 0.19 0.51 -0.75 4.63 4.58 2jxtA3 ASP 69 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 2jxtA3 ASP 69 HB3 0.00 -0.09 0.11 -0.04 2.70 2.68 2jxtA3 PRO 70 HA 0.00 0.15 0.32 -0.51 4.44 4.40 2jxtA3 PRO 70 HB2 0.00 0.03 0.01 -0.04 2.28 2.29 2jxtA3 PRO 70 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 2jxtA3 PRO 70 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.07 2jxtA3 PRO 70 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 2jxtA3 PRO 70 HD2 -0.00 0.02 0.27 -0.04 3.68 3.92 2jxtA3 PRO 70 HD3 0.00 0.34 0.31 -0.04 3.65 4.26 2jxtA3 VAL 71 H -0.01 0.11 -0.18 -0.55 8.24 7.62 2jxtA3 VAL 71 HA -0.01 0.16 0.46 -0.75 4.13 3.99 2jxtA3 VAL 71 HB -0.02 -0.06 0.09 -0.04 2.12 2.09 2jxtA3 VAL 71 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.85 2jxtA3 VAL 71 HG23 -0.02 0.02 0.03 -0.04 0.95 0.95 2jxtA3 VAL 72 H -0.01 0.07 -0.12 -0.55 8.24 7.63 2jxtA3 VAL 72 HA -0.01 0.08 0.35 -0.75 4.13 3.80 2jxtA3 VAL 72 HB -0.00 0.03 -0.06 -0.04 2.12 2.04 2jxtA3 VAL 72 HG13 -0.01 0.00 -0.30 -0.04 0.97 0.62 2jxtA3 VAL 72 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2jxtA3 LYS 73 H -0.01 0.36 -0.33 -0.55 8.42 7.89 2jxtA3 LYS 73 HA -0.01 0.03 0.38 -0.75 4.32 3.97 2jxtA3 LYS 73 HB2 -0.00 0.07 -0.03 -0.04 1.87 1.86 2jxtA3 LYS 73 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 2jxtA3 LYS 73 HG2 0.01 -0.09 -0.20 -0.04 1.46 1.13 2jxtA3 LYS 73 HG3 0.00 0.33 0.12 -0.04 1.46 1.88 2jxtA3 LYS 73 HD2 0.01 0.14 -0.06 -0.04 1.69 1.74 2jxtA3 LYS 73 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.55 2jxtA3 LYS 73 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jxtA3 LYS 73 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.88 2jxtA3 ALA 74 H -0.01 0.47 -0.16 -0.55 8.40 8.17 2jxtA3 ALA 74 HA -0.01 0.01 0.39 -0.75 4.34 3.97 2jxtA3 ALA 74 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 2jxtA3 LEU 75 H -0.02 0.44 -0.37 -0.55 8.37 7.88 2jxtA3 LEU 75 HA -0.02 0.01 0.36 -0.75 4.35 3.95 2jxtA3 LEU 75 HB2 -0.02 0.19 0.13 -0.04 1.64 1.90 2jxtA3 LEU 75 HB3 -0.02 0.08 0.06 -0.04 1.64 1.71 2jxtA3 LEU 75 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 2jxtA3 LEU 75 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2jxtA3 LEU 75 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2jxtA3 VAL 76 H -0.03 0.39 -0.38 -0.55 8.24 7.67 2jxtA3 VAL 76 HA -0.04 0.10 0.72 -0.75 4.13 4.16 2jxtA3 VAL 76 HB -0.03 0.09 0.15 -0.04 2.12 2.29 2jxtA3 VAL 76 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 2jxtA3 VAL 76 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.88 2jxtA3 GLN 77 H -0.04 0.55 0.11 -0.55 8.47 8.53 2jxtA3 GLN 77 HA -0.09 -0.01 0.34 -0.75 4.36 3.85 2jxtA3 GLN 77 HB2 -0.04 0.05 0.12 -0.04 2.15 2.23 2jxtA3 GLN 77 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 2jxtA3 GLN 77 HG2 0.04 -0.07 0.00 -0.04 2.40 2.33 2jxtA3 GLN 77 HG3 -0.00 0.34 -0.00 -0.04 2.39 2.68 2jxtA3 GLN 77 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.96 2jxtA3 GLN 77 HE22 0.11 -0.03 -0.03 -0.04 7.69 7.70 2jxtA3 ARG 78 H -0.12 0.42 -0.38 -0.55 8.46 7.82 2jxtA3 ARG 78 HA -0.26 0.12 0.43 -0.75 4.34 3.87 2jxtA3 ARG 78 HB2 -0.05 -0.04 -0.02 -0.04 1.90 1.75 2jxtA3 ARG 78 HB3 -0.07 -0.01 0.07 -0.04 1.80 1.74 2jxtA3 ARG 78 HG2 -0.05 0.19 0.02 -0.04 1.67 1.78 2jxtA3 ARG 78 HG3 -0.06 -0.03 -0.06 -0.04 1.67 1.48 2jxtA3 ARG 78 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 2jxtA3 ARG 78 HD3 -0.02 0.01 0.06 -0.04 3.22 3.22 2jxtA3 LEU 79 H -0.09 0.31 -0.27 -0.55 8.37 7.77 2jxtA3 LEU 79 HA -0.04 0.10 0.61 -0.75 4.35 4.27 2jxtA3 LEU 79 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.62 2jxtA3 LEU 79 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 2jxtA3 LEU 79 HG -0.05 0.24 0.24 -0.04 1.64 2.03 2jxtA3 LEU 79 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2jxtA3 LEU 79 HD23 -0.03 -0.02 0.08 -0.04 0.89 0.88 2jxtA3 GLU 80 H -0.12 0.33 -0.21 -0.55 8.60 8.05 2jxtA3 GLU 80 HA -0.01 0.03 0.54 -0.75 4.29 4.09 2jxtA3 GLU 80 HB2 -0.07 0.14 0.16 -0.04 2.09 2.27 2jxtA3 GLU 80 HB3 0.06 -0.06 0.00 -0.04 1.99 1.95 2jxtA3 GLU 80 HG2 -0.04 0.19 -0.07 -0.04 2.34 2.37 2jxtA3 GLU 80 HG3 -0.00 -0.09 -0.09 -0.04 2.34 2.11 2jxtA3 HIS 81 H -0.35 0.51 -0.19 -0.55 8.41 7.83 2jxtA3 HIS 81 HA 0.02 0.11 0.73 -0.75 4.63 4.73 2jxtA3 HIS 81 HB2 0.02 -0.03 -0.02 -0.04 3.26 3.19 2jxtA3 HIS 81 HB3 -0.00 0.00 -0.11 -0.04 3.20 3.04 2jxtA3 HIS 81 HD2 -0.00 -0.07 -0.07 -0.04 6.97 6.78 2jxtA3 HIS 81 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.65 2jxtA3 HIS 82 H 0.14 0.17 -0.07 -0.55 8.41 8.10 2jxtA3 HIS 82 HA -0.05 0.17 0.80 -0.75 4.63 4.80 2jxtA3 HIS 82 HB2 -0.03 0.09 0.10 -0.04 3.26 3.38 2jxtA3 HIS 82 HB3 -0.00 -0.03 0.21 -0.04 3.20 3.33 2jxtA3 HIS 82 HD2 0.01 -0.02 0.05 -0.04 6.97 6.96 2jxtA3 HIS 82 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 2jxtA3 HIS 83 H -0.07 0.41 -0.06 -0.55 8.41 8.15 2jxtA3 HIS 83 HA -0.18 0.02 0.58 -0.75 4.63 4.30 2jxtA3 HIS 83 HB2 -0.02 0.13 -0.28 -0.04 3.26 3.05 2jxtA3 HIS 83 HB3 -0.00 -0.02 -0.20 -0.04 3.20 2.94 2jxtA3 HIS 83 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 2jxtA3 HIS 83 HE1 -0.01 -0.05 -0.09 -0.04 7.75 7.56 2jxtA3 HIS 84 H -0.30 0.12 0.08 -0.55 8.41 7.76 2jxtA3 HIS 84 HA -0.19 0.05 0.47 -0.75 4.63 4.21 2jxtA3 HIS 84 HB2 -0.18 -0.01 0.18 -0.04 3.26 3.20 2jxtA3 HIS 84 HB3 -0.17 0.02 0.01 -0.04 3.20 3.02 2jxtA3 HIS 84 HD2 -0.11 0.02 0.00 -0.04 6.97 6.85 2jxtA3 HIS 84 HE1 -0.07 0.01 -0.01 -0.04 7.75 7.64 2jxtA3 HIS 85 H -0.12 0.27 0.31 -0.55 8.41 8.33 2jxtA3 HIS 85 HA -0.14 0.10 0.71 -0.75 4.63 4.55 2jxtA3 HIS 85 HB2 -0.10 0.06 -0.22 -0.04 3.26 2.96 2jxtA3 HIS 85 HB3 -0.08 0.06 0.01 -0.04 3.20 3.15 2jxtA3 HIS 85 HD2 0.06 0.02 0.04 -0.04 6.97 7.04 2jxtA3 HIS 85 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 2jxtA3 HIS 86 H -0.51 0.19 0.04 -0.55 8.41 7.59 2jxtA3 HIS 86 HA -0.15 0.27 0.76 -0.75 4.63 4.75 2jxtA3 HIS 86 HB2 -0.19 0.01 0.07 -0.04 3.26 3.11 2jxtA3 HIS 86 HB3 -0.12 0.03 0.06 -0.04 3.20 3.13 2jxtA3 HIS 86 HD2 -0.09 0.01 -0.10 -0.04 6.97 6.75 2jxtA3 HIS 86 HE1 -0.03 0.00 -0.06 -0.04 7.75 7.62