============================================================================= 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 4.950 2.573 -13.653 -99.200 -91.000 PHE 14 1.000 19.053 11.017 -26.013 -99.200 -91.000 PHE 23 1.000 14.030 9.489 -22.535 -99.200 -91.000 TYR 36 0.840 8.436 12.021 -12.521 -99.200 -91.000 TYR 40 0.840 14.982 13.424 -13.305 -99.200 -91.000 PHE 43 1.000 18.161 8.959 -19.249 -99.200 -91.000 HIS 47 0.900 22.061 8.743 -22.068 -99.200 -91.000 HIS 81 0.900 4.231 -16.503 -5.914 -99.200 -91.000 HIS 82 0.900 8.419 -20.745 -11.961 -99.200 -91.000 HIS 83 0.900 0.149 -17.819 -12.514 -99.200 -91.000 HIS 84 0.900 3.409 -24.191 -16.282 -99.200 -91.000 HIS 85 0.900 6.093 -28.706 -9.009 -99.200 -91.000 HIS 86 0.900 8.593 -27.998 -16.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxtA15 MET 1 HA 0.01 -0.09 0.22 -0.75 4.52 3.91 2jxtA15 MET 1 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.12 2jxtA15 MET 1 HB3 0.00 -0.04 0.07 -0.04 2.03 2.01 2jxtA15 MET 1 HG2 0.02 0.12 -0.28 -0.04 2.63 2.45 2jxtA15 MET 1 HG3 0.03 -0.00 -0.02 -0.04 2.56 2.52 2jxtA15 MET 1 HE3 -0.03 -0.00 0.00 -0.04 2.10 2.03 2jxtA15 LYS 2 H 0.02 0.06 0.07 -0.55 8.42 8.01 2jxtA15 LYS 2 HA 0.01 0.09 0.58 -0.75 4.32 4.25 2jxtA15 LYS 2 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 2jxtA15 LYS 2 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 2jxtA15 LYS 2 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 2jxtA15 LYS 2 HG3 0.01 0.14 -0.26 -0.04 1.46 1.31 2jxtA15 LYS 2 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2jxtA15 LYS 2 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2jxtA15 LYS 2 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jxtA15 LYS 2 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2jxtA15 MET 3 H 0.01 0.05 0.13 -0.55 8.47 8.12 2jxtA15 MET 3 HA 0.01 0.02 0.31 -0.75 4.52 4.10 2jxtA15 MET 3 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 2jxtA15 MET 3 HB3 0.02 -0.05 0.12 -0.04 2.03 2.08 2jxtA15 MET 3 HG2 0.02 -0.09 -0.00 -0.04 2.63 2.52 2jxtA15 MET 3 HG3 0.02 0.14 -0.20 -0.04 2.56 2.48 2jxtA15 MET 3 HE3 0.03 0.01 0.05 -0.04 2.10 2.16 2jxtA15 LYS 4 H 0.01 0.08 0.17 -0.55 8.42 8.13 2jxtA15 LYS 4 HA 0.01 0.18 0.82 -0.75 4.32 4.58 2jxtA15 LYS 4 HB2 0.01 -0.03 0.02 -0.04 1.87 1.82 2jxtA15 LYS 4 HB3 0.00 -0.02 0.10 -0.04 1.79 1.84 2jxtA15 LYS 4 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 2jxtA15 LYS 4 HG3 0.02 0.08 -0.01 -0.04 1.46 1.51 2jxtA15 LYS 4 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 2jxtA15 LYS 4 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2jxtA15 LYS 4 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2jxtA15 LYS 4 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2jxtA15 THR 5 H 0.00 0.15 0.10 -0.55 8.28 7.98 2jxtA15 THR 5 HA 0.03 0.05 0.37 -0.75 4.39 4.09 2jxtA15 THR 5 HB 0.02 0.01 -0.03 -0.04 4.32 4.28 2jxtA15 THR 5 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21 2jxtA15 LYS 6 H 0.04 0.58 0.33 -0.55 8.42 8.81 2jxtA15 LYS 6 HA -0.12 0.13 0.87 -0.75 4.32 4.44 2jxtA15 LYS 6 HB2 -0.20 0.04 0.12 -0.04 1.87 1.79 2jxtA15 LYS 6 HB3 -0.32 -0.00 0.07 -0.04 1.79 1.50 2jxtA15 LYS 6 HG2 -0.06 -0.01 -0.09 -0.04 1.46 1.27 2jxtA15 LYS 6 HG3 0.00 0.11 0.10 -0.04 1.46 1.62 2jxtA15 LYS 6 HD2 -0.06 -0.03 0.00 -0.04 1.69 1.56 2jxtA15 LYS 6 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2jxtA15 LYS 6 HE2 0.08 -0.08 0.05 -0.04 2.99 3.01 2jxtA15 LYS 6 HE3 0.14 0.16 0.16 -0.04 2.99 3.41 2jxtA15 ILE 7 H -0.25 0.30 0.17 -0.55 8.25 7.93 2jxtA15 ILE 7 HA -0.09 0.05 0.58 -0.75 4.18 3.96 2jxtA15 ILE 7 HB -0.12 0.07 -0.17 -0.04 1.89 1.63 2jxtA15 ILE 7 HG12 -0.04 0.01 -0.21 -0.04 1.49 1.20 2jxtA15 ILE 7 HG13 -0.04 -0.02 -0.26 -0.04 1.21 0.85 2jxtA15 ILE 7 HG23 -0.03 -0.03 -0.33 -0.04 0.93 0.50 2jxtA15 ILE 7 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.60 2jxtA15 PHE 8 H 0.11 0.70 0.35 -0.55 8.34 8.94 2jxtA15 PHE 8 HA -0.01 0.34 1.11 -0.75 4.62 5.31 2jxtA15 PHE 8 HB2 -0.03 0.02 0.15 -0.04 3.15 3.25 2jxtA15 PHE 8 HB3 -0.02 -0.04 -0.07 -0.04 3.06 2.89 2jxtA15 PHE 8 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.10 2jxtA15 PHE 8 HE2 -0.03 0.03 -0.29 -0.04 7.38 7.05 2jxtA15 PHE 8 HZ -0.03 0.22 -0.23 -0.04 7.32 7.24 2jxtA15 ARG 9 H 0.07 0.62 0.23 -0.55 8.46 8.83 2jxtA15 ARG 9 HA 0.08 0.09 0.93 -0.75 4.34 4.69 2jxtA15 ARG 9 HB2 0.03 -0.03 0.01 -0.04 1.90 1.86 2jxtA15 ARG 9 HB3 0.03 -0.01 0.17 -0.04 1.80 1.95 2jxtA15 ARG 9 HG2 0.04 0.01 -0.19 -0.04 1.67 1.49 2jxtA15 ARG 9 HG3 0.05 -0.01 -0.15 -0.04 1.67 1.52 2jxtA15 ARG 9 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 2jxtA15 ARG 9 HD3 0.02 0.02 -0.07 -0.04 3.22 3.16 2jxtA15 VAL 10 H 0.11 0.73 0.27 -0.55 8.24 8.80 2jxtA15 VAL 10 HA 0.06 0.11 0.76 -0.75 4.13 4.31 2jxtA15 VAL 10 HB 0.17 0.09 0.16 -0.04 2.12 2.51 2jxtA15 VAL 10 HG13 0.12 -0.02 -0.26 -0.04 0.97 0.76 2jxtA15 VAL 10 HG23 0.06 -0.01 -0.10 -0.04 0.95 0.86 2jxtA15 LYS 11 H -0.01 0.76 0.42 -0.55 8.42 9.03 2jxtA15 LYS 11 HA -0.15 0.31 1.11 -0.75 4.32 4.84 2jxtA15 LYS 11 HB2 -0.04 0.02 0.09 -0.04 1.87 1.90 2jxtA15 LYS 11 HB3 -0.05 -0.07 0.30 -0.04 1.79 1.92 2jxtA15 LYS 11 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 2jxtA15 LYS 11 HG3 -0.14 -0.03 -0.13 -0.04 1.46 1.13 2jxtA15 LYS 11 HD2 -0.12 0.32 0.17 -0.04 1.69 2.01 2jxtA15 LYS 11 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.54 2jxtA15 LYS 11 HE2 -0.11 0.05 0.01 -0.04 2.99 2.90 2jxtA15 LYS 11 HE3 -0.03 0.01 -0.12 -0.04 2.99 2.81 2jxtA15 GLY 12 H -0.73 0.68 0.36 -0.55 8.43 8.20 2jxtA15 GLY 12 HA2 -0.28 0.01 0.56 -0.51 4.01 3.79 2jxtA15 GLY 12 HA3 -0.64 0.14 0.50 -0.51 4.01 3.50 2jxtA15 LYS 13 H -0.09 0.66 0.28 -0.55 8.42 8.72 2jxtA15 LYS 13 HA 0.02 0.19 0.94 -0.75 4.32 4.72 2jxtA15 LYS 13 HB2 -0.00 -0.01 -0.06 -0.04 1.87 1.76 2jxtA15 LYS 13 HB3 -0.05 0.01 -0.20 -0.04 1.79 1.50 2jxtA15 LYS 13 HG2 -0.09 0.07 -0.31 -0.04 1.46 1.09 2jxtA15 LYS 13 HG3 -0.08 -0.09 -0.32 -0.04 1.46 0.93 2jxtA15 LYS 13 HD2 -0.04 -0.00 -0.14 -0.04 1.69 1.47 2jxtA15 LYS 13 HD3 -0.05 0.05 -0.18 -0.04 1.68 1.46 2jxtA15 LYS 13 HE2 -0.04 -0.02 -0.11 -0.04 2.99 2.77 2jxtA15 LYS 13 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 2jxtA15 PHE 14 H 0.04 0.73 0.33 -0.55 8.34 8.89 2jxtA15 PHE 14 HA 0.12 0.28 1.12 -0.75 4.62 5.39 2jxtA15 PHE 14 HB2 0.13 0.08 0.01 -0.04 3.15 3.33 2jxtA15 PHE 14 HB3 0.09 -0.08 -0.01 -0.04 3.06 3.02 2jxtA15 PHE 14 HD2 0.38 -0.02 -0.19 -0.04 7.28 7.41 2jxtA15 PHE 14 HE2 0.20 0.00 -0.14 -0.04 7.38 7.40 2jxtA15 PHE 14 HZ 0.16 -0.01 -0.05 -0.04 7.32 7.38 2jxtA15 LEU 15 H 0.17 0.79 0.28 -0.55 8.37 9.07 2jxtA15 LEU 15 HA 0.00 0.14 0.52 -0.75 4.35 4.26 2jxtA15 LEU 15 HB2 0.05 0.05 0.09 -0.04 1.64 1.79 2jxtA15 LEU 15 HB3 0.08 -0.03 0.24 -0.04 1.64 1.89 2jxtA15 LEU 15 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 2jxtA15 LEU 15 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 2jxtA15 LEU 15 HD23 0.01 0.04 -0.33 -0.04 0.89 0.56 2jxtA15 MET 16 H -0.01 0.80 0.37 -0.55 8.47 9.08 2jxtA15 MET 16 HA 0.16 0.13 0.94 -0.75 4.52 4.99 2jxtA15 MET 16 HB2 0.47 0.03 -0.06 -0.04 2.15 2.54 2jxtA15 MET 16 HB3 0.08 0.03 0.17 -0.04 2.03 2.27 2jxtA15 MET 16 HG2 0.11 -0.01 -0.18 -0.04 2.63 2.51 2jxtA15 MET 16 HG3 0.17 0.02 0.02 -0.04 2.56 2.73 2jxtA15 MET 16 HE3 0.11 -0.00 -0.01 -0.04 2.10 2.15 2jxtA15 GLY 17 H 0.07 0.21 0.09 -0.55 8.43 8.25 2jxtA15 GLY 17 HA2 0.03 0.04 0.33 -0.51 4.01 3.90 2jxtA15 GLY 17 HA3 0.03 0.11 0.45 -0.51 4.01 4.09 2jxtA15 ASP 18 H 0.03 0.09 -0.14 -0.55 8.40 7.83 2jxtA15 ASP 18 HA 0.01 -0.00 0.19 -0.75 4.63 4.07 2jxtA15 ASP 18 HB2 0.01 0.17 -0.19 -0.04 2.71 2.66 2jxtA15 ASP 18 HB3 0.00 -0.01 0.18 -0.04 2.70 2.84 2jxtA15 LYS 19 H 0.01 0.15 -0.89 -0.55 8.42 7.13 2jxtA15 LYS 19 HA -0.02 0.13 0.84 -0.75 4.32 4.52 2jxtA15 LYS 19 HB2 -0.02 0.19 0.05 -0.04 1.87 2.05 2jxtA15 LYS 19 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 2jxtA15 LYS 19 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.35 2jxtA15 LYS 19 HG3 -0.00 0.20 -0.29 -0.04 1.46 1.33 2jxtA15 LYS 19 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 2jxtA15 LYS 19 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2jxtA15 LYS 19 HE2 0.01 0.10 0.06 -0.04 2.99 3.12 2jxtA15 LYS 19 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 2jxtA15 LEU 20 H -0.05 0.16 0.07 -0.55 8.37 8.01 2jxtA15 LEU 20 HA -0.12 0.19 0.61 -0.75 4.35 4.27 2jxtA15 LEU 20 HB2 -0.05 -0.01 0.12 -0.04 1.64 1.66 2jxtA15 LEU 20 HB3 -0.06 -0.00 -0.12 -0.04 1.64 1.41 2jxtA15 LEU 20 HG -0.03 -0.02 -0.16 -0.04 1.64 1.39 2jxtA15 LEU 20 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.79 2jxtA15 LEU 20 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.57 2jxtA15 GLN 21 H -0.46 0.59 0.32 -0.55 8.47 8.37 2jxtA15 GLN 21 HA -0.17 0.21 0.96 -0.75 4.36 4.61 2jxtA15 GLN 21 HB2 -1.18 0.02 0.17 -0.04 2.15 1.12 2jxtA15 GLN 21 HB3 -0.24 0.04 0.01 -0.04 2.02 1.78 2jxtA15 GLN 21 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.27 2jxtA15 GLN 21 HG3 -0.09 0.03 -0.02 -0.04 2.39 2.27 2jxtA15 GLN 21 HE21 -0.50 0.01 0.13 -0.04 6.97 6.57 2jxtA15 GLN 21 HE22 -0.12 0.29 0.04 -0.04 7.69 7.87 2jxtA15 PRO 22 HA -0.06 0.23 0.78 -0.51 4.44 4.88 2jxtA15 PRO 22 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 2jxtA15 PRO 22 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.00 2jxtA15 PRO 22 HG2 0.02 0.01 0.16 -0.04 2.03 2.17 2jxtA15 PRO 22 HG3 -0.02 0.03 0.10 -0.04 2.03 2.09 2jxtA15 PRO 22 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 2jxtA15 PRO 22 HD3 -0.06 0.21 0.21 -0.04 3.65 3.96 2jxtA15 PHE 23 H -0.16 0.47 0.28 -0.55 8.34 8.38 2jxtA15 PHE 23 HA 0.21 0.19 0.90 -0.75 4.62 5.16 2jxtA15 PHE 23 HB2 0.18 -0.03 -0.02 -0.04 3.15 3.24 2jxtA15 PHE 23 HB3 0.51 0.07 -0.06 -0.04 3.06 3.53 2jxtA15 PHE 23 HD2 0.31 -0.00 -0.31 -0.04 7.28 7.24 2jxtA15 PHE 23 HE2 0.04 0.09 -0.27 -0.04 7.38 7.20 2jxtA15 PHE 23 HZ -0.08 -0.00 -0.29 -0.04 7.32 6.91 2jxtA15 THR 24 H 0.27 0.19 0.08 -0.55 8.28 8.27 2jxtA15 THR 24 HA 0.10 0.28 0.99 -0.75 4.39 5.01 2jxtA15 THR 24 HB 0.09 -0.03 0.19 -0.04 4.32 4.54 2jxtA15 THR 24 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 2jxtA15 LYS 25 H 0.32 0.66 0.14 -0.55 8.42 8.99 2jxtA15 LYS 25 HA 0.13 0.10 0.80 -0.75 4.32 4.60 2jxtA15 LYS 25 HB2 0.42 0.02 0.07 -0.04 1.87 2.34 2jxtA15 LYS 25 HB3 0.16 -0.00 -0.08 -0.04 1.79 1.82 2jxtA15 LYS 25 HG2 0.23 -0.05 -0.19 -0.04 1.46 1.40 2jxtA15 LYS 25 HG3 0.13 -0.00 -0.09 -0.04 1.46 1.46 2jxtA15 LYS 25 HD2 -0.00 0.03 0.01 -0.04 1.69 1.70 2jxtA15 LYS 25 HD3 -0.27 0.01 -0.05 -0.04 1.68 1.33 2jxtA15 LYS 25 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.81 2jxtA15 LYS 25 HE3 0.03 0.04 -0.10 -0.04 2.99 2.92 2jxtA15 GLU 26 H 0.07 0.19 0.21 -0.55 8.60 8.52 2jxtA15 GLU 26 HA 0.08 0.25 1.05 -0.75 4.29 4.92 2jxtA15 GLU 26 HB2 0.03 -0.06 0.18 -0.04 2.09 2.20 2jxtA15 GLU 26 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 2jxtA15 GLU 26 HG2 0.04 0.04 -0.03 -0.04 2.34 2.36 2jxtA15 GLU 26 HG3 0.05 0.08 -0.08 -0.04 2.34 2.35 2jxtA15 LEU 27 H 0.10 0.74 0.35 -0.55 8.37 9.01 2jxtA15 LEU 27 HA 0.04 0.03 0.52 -0.75 4.35 4.19 2jxtA15 LEU 27 HB2 0.04 0.02 0.02 -0.04 1.64 1.68 2jxtA15 LEU 27 HB3 0.04 0.08 -0.17 -0.04 1.64 1.55 2jxtA15 LEU 27 HG 0.08 -0.04 -0.18 -0.04 1.64 1.46 2jxtA15 LEU 27 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2jxtA15 LEU 27 HD23 0.08 0.03 -0.08 -0.04 0.89 0.88 2jxtA15 ASN 28 H 0.05 0.16 0.11 -0.55 8.53 8.30 2jxtA15 ASN 28 HA 0.11 0.21 0.95 -0.75 4.76 5.27 2jxtA15 ASN 28 HB2 0.02 0.08 -0.29 -0.04 2.88 2.64 2jxtA15 ASN 28 HB3 0.01 -0.06 -0.18 -0.04 2.79 2.52 2jxtA15 ASN 28 HD21 0.00 0.05 -0.22 -0.04 7.03 6.82 2jxtA15 ASN 28 HD22 0.01 0.01 -0.13 -0.04 7.74 7.58 2jxtA15 ALA 29 H 0.30 0.85 0.32 -0.55 8.40 9.33 2jxtA15 ALA 29 HA 0.08 0.14 0.60 -0.75 4.34 4.41 2jxtA15 ALA 29 HB3 0.00 -0.02 -0.13 -0.04 1.41 1.22 2jxtA15 ILE 30 H 0.04 0.05 0.14 -0.55 8.25 7.94 2jxtA15 ILE 30 HA 0.12 0.24 0.88 -0.75 4.18 4.67 2jxtA15 ILE 30 HB 0.02 -0.13 0.18 -0.04 1.89 1.92 2jxtA15 ILE 30 HG12 0.02 0.04 -0.03 -0.04 1.49 1.48 2jxtA15 ILE 30 HG13 0.04 0.14 -0.12 -0.04 1.21 1.22 2jxtA15 ILE 30 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 2jxtA15 ILE 30 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.75 2jxtA15 ARG 31 H -0.04 0.02 0.18 -0.55 8.46 8.07 2jxtA15 ARG 31 HA -0.04 0.33 0.86 -0.75 4.34 4.74 2jxtA15 ARG 31 HB2 -0.06 -0.02 0.13 -0.04 1.90 1.91 2jxtA15 ARG 31 HB3 -0.01 0.14 -0.03 -0.04 1.80 1.85 2jxtA15 ARG 31 HG2 -0.06 -0.06 0.10 -0.04 1.67 1.61 2jxtA15 ARG 31 HG3 -0.08 -0.21 -0.09 -0.04 1.67 1.25 2jxtA15 ARG 31 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.24 2jxtA15 ARG 31 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 2jxtA15 GLU 32 H -0.20 0.26 0.13 -0.55 8.60 8.24 2jxtA15 GLU 32 HA -0.65 0.11 0.30 -0.75 4.29 3.29 2jxtA15 GLU 32 HB2 -0.18 0.01 0.09 -0.04 2.09 1.97 2jxtA15 GLU 32 HB3 -0.37 0.05 0.02 -0.04 1.99 1.64 2jxtA15 GLU 32 HG2 -0.09 0.08 0.02 -0.04 2.34 2.30 2jxtA15 GLU 32 HG3 -0.30 0.03 -0.02 -0.04 2.34 2.02 2jxtA15 GLU 33 H -0.19 0.10 -0.21 -0.55 8.60 7.75 2jxtA15 GLU 33 HA -0.12 0.11 0.38 -0.75 4.29 3.90 2jxtA15 GLU 33 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.99 2jxtA15 GLU 33 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 2jxtA15 GLU 33 HG2 0.16 0.05 0.02 -0.04 2.34 2.53 2jxtA15 GLU 33 HG3 0.02 -0.07 0.04 -0.04 2.34 2.28 2jxtA15 GLU 34 H -0.20 0.22 -0.42 -0.55 8.60 7.65 2jxtA15 GLU 34 HA -0.07 0.09 0.50 -0.75 4.29 4.06 2jxtA15 GLU 34 HB2 -0.17 0.21 0.15 -0.04 2.09 2.24 2jxtA15 GLU 34 HB3 -0.07 0.05 0.03 -0.04 1.99 1.96 2jxtA15 GLU 34 HG2 -0.07 -0.05 0.09 -0.04 2.34 2.27 2jxtA15 GLU 34 HG3 -0.03 -0.29 0.19 -0.04 2.34 2.17 2jxtA15 ILE 35 H -0.40 0.27 -0.20 -0.55 8.25 7.37 2jxtA15 ILE 35 HA -0.18 0.02 0.23 -0.75 4.18 3.50 2jxtA15 ILE 35 HB -0.62 0.21 0.13 -0.04 1.89 1.56 2jxtA15 ILE 35 HG12 -0.32 0.02 -0.08 -0.04 1.49 1.07 2jxtA15 ILE 35 HG13 -0.62 0.01 -0.00 -0.04 1.21 0.55 2jxtA15 ILE 35 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.58 2jxtA15 ILE 35 HD13 -0.71 -0.00 -0.08 -0.04 0.88 0.05 2jxtA15 TYR 36 H -0.60 0.33 -0.25 -0.55 8.29 7.21 2jxtA15 TYR 36 HA -0.50 0.04 0.33 -0.75 4.56 3.68 2jxtA15 TYR 36 HB2 -0.05 0.09 0.11 -0.04 3.06 3.17 2jxtA15 TYR 36 HB3 -0.05 0.02 0.01 -0.04 2.98 2.93 2jxtA15 TYR 36 HD2 -0.10 -0.01 -0.01 -0.04 7.15 6.99 2jxtA15 TYR 36 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.65 2jxtA15 GLU 37 H 0.03 0.34 -0.13 -0.55 8.60 8.30 2jxtA15 GLU 37 HA 0.13 0.02 0.37 -0.75 4.29 4.07 2jxtA15 GLU 37 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 2jxtA15 GLU 37 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 2jxtA15 GLU 37 HG2 0.10 0.04 0.09 -0.04 2.34 2.53 2jxtA15 GLU 37 HG3 0.05 -0.02 0.03 -0.04 2.34 2.37 2jxtA15 ARG 38 H -0.05 0.59 -0.19 -0.55 8.46 8.26 2jxtA15 ARG 38 HA 0.01 0.03 0.42 -0.75 4.34 4.05 2jxtA15 ARG 38 HB2 -0.04 0.06 0.08 -0.04 1.90 1.95 2jxtA15 ARG 38 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 2jxtA15 ARG 38 HG2 -0.04 0.32 -0.03 -0.04 1.67 1.88 2jxtA15 ARG 38 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.46 2jxtA15 ARG 38 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2jxtA15 ARG 38 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 2jxtA15 LEU 39 H -0.10 0.72 -0.05 -0.55 8.37 8.40 2jxtA15 LEU 39 HA 0.13 -0.02 0.43 -0.75 4.35 4.14 2jxtA15 LEU 39 HB2 -0.29 0.11 0.10 -0.04 1.64 1.52 2jxtA15 LEU 39 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.42 2jxtA15 LEU 39 HG -0.04 0.13 0.01 -0.04 1.64 1.70 2jxtA15 LEU 39 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2jxtA15 LEU 39 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.90 2jxtA15 TYR 40 H -0.20 0.68 -0.05 -0.55 8.29 8.17 2jxtA15 TYR 40 HA 0.04 0.04 0.39 -0.75 4.56 4.28 2jxtA15 TYR 40 HB2 0.04 0.07 0.07 -0.04 3.06 3.20 2jxtA15 TYR 40 HB3 0.02 -0.07 0.06 -0.04 2.98 2.95 2jxtA15 TYR 40 HD2 -0.02 -0.03 -0.12 -0.04 7.15 6.95 2jxtA15 TYR 40 HE2 -0.07 0.06 -0.02 -0.04 6.85 6.77 2jxtA15 SER 41 H 0.11 0.35 -0.47 -0.55 8.46 7.91 2jxtA15 SER 41 HA 0.08 0.07 0.65 -0.75 4.49 4.54 2jxtA15 SER 41 HB2 0.06 0.05 0.14 -0.04 3.95 4.16 2jxtA15 SER 41 HB3 0.04 0.13 0.24 -0.04 3.93 4.30 2jxtA15 GLU 42 H 0.07 0.66 0.08 -0.55 8.60 8.86 2jxtA15 GLU 42 HA -0.01 0.01 0.40 -0.75 4.29 3.94 2jxtA15 GLU 42 HB2 -0.02 0.07 0.15 -0.04 2.09 2.25 2jxtA15 GLU 42 HB3 -0.01 0.01 0.21 -0.04 1.99 2.16 2jxtA15 GLU 42 HG2 -0.22 -0.05 -0.19 -0.04 2.34 1.84 2jxtA15 GLU 42 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.24 2jxtA15 PHE 43 H 0.26 0.70 0.08 -0.55 8.34 8.83 2jxtA15 PHE 43 HA -0.02 -0.08 0.37 -0.75 4.62 4.13 2jxtA15 PHE 43 HB2 -0.00 0.15 0.03 -0.04 3.15 3.29 2jxtA15 PHE 43 HB3 -0.02 0.14 -0.04 -0.04 3.06 3.09 2jxtA15 PHE 43 HD2 -0.29 0.12 0.03 -0.04 7.28 7.10 2jxtA15 PHE 43 HE2 -0.73 -0.02 -0.07 -0.04 7.38 6.52 2jxtA15 PHE 43 HZ -1.30 -0.04 -0.11 -0.04 7.32 5.83 2jxtA15 GLY 44 H 0.15 0.17 -0.82 -0.55 8.43 7.39 2jxtA15 GLY 44 HA2 0.09 0.04 0.42 -0.51 4.01 4.05 2jxtA15 GLY 44 HA3 0.08 0.10 0.24 -0.51 4.01 3.92 2jxtA15 SER 45 H 0.04 0.51 0.05 -0.55 8.46 8.51 2jxtA15 SER 45 HA 0.01 0.04 0.38 -0.75 4.49 4.17 2jxtA15 SER 45 HB2 -0.00 -0.05 0.22 -0.04 3.95 4.08 2jxtA15 SER 45 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2jxtA15 LYS 46 H -0.02 0.47 0.15 -0.55 8.42 8.46 2jxtA15 LYS 46 HA -0.04 0.15 0.64 -0.75 4.32 4.32 2jxtA15 LYS 46 HB2 -0.07 -0.00 0.01 -0.04 1.87 1.77 2jxtA15 LYS 46 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.72 2jxtA15 LYS 46 HG2 -0.10 0.08 0.07 -0.04 1.46 1.47 2jxtA15 LYS 46 HG3 -0.12 0.02 -0.06 -0.04 1.46 1.27 2jxtA15 LYS 46 HD2 -0.21 -0.05 -0.06 -0.04 1.69 1.33 2jxtA15 LYS 46 HD3 -0.11 0.01 -0.06 -0.04 1.68 1.49 2jxtA15 LYS 46 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.88 2jxtA15 LYS 46 HE3 -0.09 -0.04 -0.01 -0.04 2.99 2.81 2jxtA15 HIS 47 H -0.01 0.20 -0.04 -0.55 8.41 8.01 2jxtA15 HIS 47 HA -0.14 0.08 0.33 -0.75 4.63 4.14 2jxtA15 HIS 47 HB2 -0.47 -0.11 0.06 -0.04 3.26 2.71 2jxtA15 HIS 47 HB3 -0.08 0.10 0.11 -0.04 3.20 3.30 2jxtA15 HIS 47 HD2 -0.40 -0.03 -0.05 -0.04 6.97 6.44 2jxtA15 HIS 47 HE1 -0.71 0.00 -0.05 -0.04 7.75 6.95 2jxtA15 ARG 48 H 0.04 0.10 -0.48 -0.55 8.46 7.57 2jxtA15 ARG 48 HA 0.03 0.14 0.25 -0.75 4.34 4.02 2jxtA15 ARG 48 HB2 -0.04 0.16 -0.24 -0.04 1.90 1.75 2jxtA15 ARG 48 HB3 0.00 -0.11 0.17 -0.04 1.80 1.82 2jxtA15 ARG 48 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.55 2jxtA15 ARG 48 HG3 -0.02 0.11 -0.32 -0.04 1.67 1.40 2jxtA15 ARG 48 HD2 -0.03 -0.08 -0.04 -0.04 3.22 3.03 2jxtA15 ARG 48 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2jxtA15 VAL 49 H 0.18 0.49 -0.34 -0.55 8.24 8.02 2jxtA15 VAL 49 HA 0.11 0.18 0.90 -0.75 4.13 4.57 2jxtA15 VAL 49 HB 0.38 -0.10 -0.04 -0.04 2.12 2.31 2jxtA15 VAL 49 HG13 0.17 0.01 -0.17 -0.04 0.97 0.93 2jxtA15 VAL 49 HG23 0.27 0.09 -0.12 -0.04 0.95 1.15 2jxtA15 PRO 50 HA 0.03 0.13 0.36 -0.51 4.44 4.44 2jxtA15 PRO 50 HB2 -0.02 -0.14 0.04 -0.04 2.28 2.12 2jxtA15 PRO 50 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 2jxtA15 PRO 50 HG2 0.02 -0.09 0.04 -0.04 2.03 1.96 2jxtA15 PRO 50 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2jxtA15 PRO 50 HD2 0.07 0.11 0.22 -0.04 3.68 4.04 2jxtA15 PRO 50 HD3 0.05 0.28 0.19 -0.04 3.65 4.13 2jxtA15 ARG 51 H -0.09 0.18 0.16 -0.55 8.46 8.15 2jxtA15 ARG 51 HA -0.21 0.11 0.33 -0.75 4.34 3.82 2jxtA15 ARG 51 HB2 -0.87 0.05 0.06 -0.04 1.90 1.09 2jxtA15 ARG 51 HB3 -0.58 0.04 0.15 -0.04 1.80 1.37 2jxtA15 ARG 51 HG2 -0.17 -0.04 0.13 -0.04 1.67 1.55 2jxtA15 ARG 51 HG3 -0.20 0.03 -0.02 -0.04 1.67 1.43 2jxtA15 ARG 51 HD2 -0.29 0.02 -0.02 -0.04 3.22 2.88 2jxtA15 ARG 51 HD3 -0.23 0.02 0.03 -0.04 3.22 2.99 2jxtA15 SER 52 H -0.09 0.04 -0.25 -0.55 8.46 7.62 2jxtA15 SER 52 HA -0.07 0.10 0.35 -0.75 4.49 4.11 2jxtA15 SER 52 HB2 -0.06 -0.03 0.07 -0.04 3.95 3.89 2jxtA15 SER 52 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.85 2jxtA15 LYS 53 H -0.01 0.34 -0.46 -0.55 8.42 7.73 2jxtA15 LYS 53 HA 0.03 0.13 0.74 -0.75 4.32 4.48 2jxtA15 LYS 53 HB2 0.07 0.12 0.03 -0.04 1.87 2.05 2jxtA15 LYS 53 HB3 0.09 -0.01 0.21 -0.04 1.79 2.04 2jxtA15 LYS 53 HG2 0.02 -0.11 -0.10 -0.04 1.46 1.24 2jxtA15 LYS 53 HG3 0.05 0.03 0.03 -0.04 1.46 1.53 2jxtA15 LYS 53 HD2 0.04 -0.04 -0.00 -0.04 1.69 1.65 2jxtA15 LYS 53 HD3 0.02 0.12 -0.24 -0.04 1.68 1.54 2jxtA15 LYS 53 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 2jxtA15 LYS 53 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 2jxtA15 VAL 54 H 0.00 0.31 -0.30 -0.55 8.24 7.70 2jxtA15 VAL 54 HA 0.02 0.12 0.97 -0.75 4.13 4.49 2jxtA15 VAL 54 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 2jxtA15 VAL 54 HG13 -0.73 -0.03 -0.21 -0.04 0.97 -0.05 2jxtA15 VAL 54 HG23 -0.20 0.05 -0.26 -0.04 0.95 0.50 2jxtA15 LYS 55 H 0.19 0.53 0.24 -0.55 8.42 8.82 2jxtA15 LYS 55 HA 0.09 0.14 0.88 -0.75 4.32 4.67 2jxtA15 LYS 55 HB2 0.05 0.03 -0.28 -0.04 1.87 1.64 2jxtA15 LYS 55 HB3 0.04 -0.05 -0.06 -0.04 1.79 1.68 2jxtA15 LYS 55 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.37 2jxtA15 LYS 55 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 2jxtA15 LYS 55 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.61 2jxtA15 LYS 55 HD3 0.05 0.02 0.20 -0.04 1.68 1.91 2jxtA15 LYS 55 HE2 0.02 -0.02 -0.44 -0.04 2.99 2.52 2jxtA15 LYS 55 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 2jxtA15 ILE 56 H 0.06 0.18 0.14 -0.55 8.25 8.08 2jxtA15 ILE 56 HA -0.00 0.08 0.71 -0.75 4.18 4.22 2jxtA15 ILE 56 HB 0.10 0.01 0.01 -0.04 1.89 1.97 2jxtA15 ILE 56 HG12 0.20 0.03 -0.24 -0.04 1.49 1.43 2jxtA15 ILE 56 HG13 0.12 -0.01 -0.20 -0.04 1.21 1.08 2jxtA15 ILE 56 HG23 0.05 0.01 -0.26 -0.04 0.93 0.69 2jxtA15 ILE 56 HD13 0.19 -0.00 -0.14 -0.04 0.88 0.88 2jxtA15 GLU 57 H -0.08 0.59 0.47 -0.55 8.60 9.04 2jxtA15 GLU 57 HA -0.02 0.18 0.95 -0.75 4.29 4.65 2jxtA15 GLU 57 HB2 -0.09 0.01 0.06 -0.04 2.09 2.03 2jxtA15 GLU 57 HB3 -0.04 -0.01 0.00 -0.04 1.99 1.90 2jxtA15 GLU 57 HG2 -0.05 0.06 -0.12 -0.04 2.34 2.19 2jxtA15 GLU 57 HG3 -0.10 -0.12 -0.16 -0.04 2.34 1.91 2jxtA15 GLU 58 H -0.05 0.53 0.31 -0.55 8.60 8.84 2jxtA15 GLU 58 HA 0.00 0.18 0.92 -0.75 4.29 4.64 2jxtA15 GLU 58 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.00 2jxtA15 GLU 58 HB3 -0.02 -0.04 0.19 -0.04 1.99 2.08 2jxtA15 GLU 58 HG2 0.01 -0.01 -0.31 -0.04 2.34 1.99 2jxtA15 GLU 58 HG3 0.01 0.04 -0.04 -0.04 2.34 2.30 2jxtA15 ILE 59 H 0.03 0.22 0.13 -0.55 8.25 8.08 2jxtA15 ILE 59 HA 0.05 0.14 0.88 -0.75 4.18 4.50 2jxtA15 ILE 59 HB 0.03 0.01 0.11 -0.04 1.89 1.99 2jxtA15 ILE 59 HG12 0.02 0.01 -0.12 -0.04 1.49 1.35 2jxtA15 ILE 59 HG13 0.03 -0.00 -0.19 -0.04 1.21 1.01 2jxtA15 ILE 59 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 2jxtA15 ILE 59 HD13 -0.05 -0.00 -0.07 -0.04 0.88 0.71 2jxtA15 GLU 60 H 0.08 0.50 0.14 -0.55 8.60 8.77 2jxtA15 GLU 60 HA 0.05 0.17 0.93 -0.75 4.29 4.68 2jxtA15 GLU 60 HB2 0.03 0.02 -0.03 -0.04 2.09 2.07 2jxtA15 GLU 60 HB3 0.03 0.02 0.15 -0.04 1.99 2.16 2jxtA15 GLU 60 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 2jxtA15 GLU 60 HG3 0.00 -0.01 -0.32 -0.04 2.34 1.97 2jxtA15 GLU 61 H 0.03 0.19 0.14 -0.55 8.60 8.42 2jxtA15 GLU 61 HA -0.20 0.21 0.87 -0.75 4.29 4.42 2jxtA15 GLU 61 HB2 0.10 -0.04 0.03 -0.04 2.09 2.14 2jxtA15 GLU 61 HB3 -0.02 -0.00 0.16 -0.04 1.99 2.09 2jxtA15 GLU 61 HG2 -0.61 0.06 -0.05 -0.04 2.34 1.70 2jxtA15 GLU 61 HG3 0.06 -0.04 -0.03 -0.04 2.34 2.28 2jxtA15 ILE 62 H -0.23 0.76 0.35 -0.55 8.25 8.57 2jxtA15 ILE 62 HA -0.07 0.18 0.90 -0.75 4.18 4.43 2jxtA15 ILE 62 HB -0.05 -0.06 0.06 -0.04 1.89 1.80 2jxtA15 ILE 62 HG12 -0.08 0.03 -0.18 -0.04 1.49 1.22 2jxtA15 ILE 62 HG13 -0.08 0.00 -0.35 -0.04 1.21 0.74 2jxtA15 ILE 62 HG23 -0.03 -0.00 -0.25 -0.04 0.93 0.61 2jxtA15 ILE 62 HD13 -0.02 0.00 -0.23 -0.04 0.88 0.59 2jxtA15 SER 63 H -0.06 0.11 0.13 -0.55 8.46 8.11 2jxtA15 SER 63 HA -0.07 0.22 0.65 -0.75 4.49 4.53 2jxtA15 SER 63 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.90 2jxtA15 SER 63 HB3 -0.04 0.04 0.10 -0.04 3.93 3.99 2jxtA15 PRO 64 HA -0.04 0.06 0.28 -0.51 4.44 4.24 2jxtA15 PRO 64 HB2 -0.02 0.03 0.05 -0.04 2.28 2.29 2jxtA15 PRO 64 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 2jxtA15 PRO 64 HG2 -0.02 0.08 0.09 -0.04 2.03 2.14 2jxtA15 PRO 64 HG3 -0.03 0.13 0.12 -0.04 2.03 2.20 2jxtA15 PRO 64 HD2 -0.03 0.09 0.19 -0.04 3.68 3.90 2jxtA15 PRO 64 HD3 -0.05 0.18 0.27 -0.04 3.65 4.01 2jxtA15 GLU 65 H -0.03 0.11 -0.22 -0.55 8.60 7.92 2jxtA15 GLU 65 HA -0.02 0.20 0.61 -0.75 4.29 4.32 2jxtA15 GLU 65 HB2 -0.02 0.05 0.16 -0.04 2.09 2.23 2jxtA15 GLU 65 HB3 -0.03 0.01 0.05 -0.04 1.99 1.99 2jxtA15 GLU 65 HG2 -0.03 0.02 -0.19 -0.04 2.34 2.10 2jxtA15 GLU 65 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.28 2jxtA15 GLU 66 H -0.03 0.41 -0.50 -0.55 8.60 7.93 2jxtA15 GLU 66 HA -0.02 0.21 0.76 -0.75 4.29 4.48 2jxtA15 GLU 66 HB2 -0.03 0.06 0.04 -0.04 2.09 2.11 2jxtA15 GLU 66 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 2jxtA15 GLU 66 HG2 -0.03 -0.10 -0.11 -0.04 2.34 2.05 2jxtA15 GLU 66 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.25 2jxtA15 VAL 67 H -0.02 0.22 -0.31 -0.55 8.24 7.58 2jxtA15 VAL 67 HA -0.01 -0.01 0.44 -0.75 4.13 3.80 2jxtA15 VAL 67 HB -0.01 0.10 0.05 -0.04 2.12 2.22 2jxtA15 VAL 67 HG13 -0.00 -0.05 -0.12 -0.04 0.97 0.76 2jxtA15 VAL 67 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.82 2jxtA15 GLN 68 H 0.00 0.07 0.17 -0.55 8.47 8.16 2jxtA15 GLN 68 HA 0.00 0.23 0.70 -0.75 4.36 4.53 2jxtA15 GLN 68 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 2jxtA15 GLN 68 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 2jxtA15 GLN 68 HG2 0.00 0.05 -0.03 -0.04 2.40 2.38 2jxtA15 GLN 68 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.35 2jxtA15 GLN 68 HE21 -0.00 0.06 -0.13 -0.04 6.97 6.86 2jxtA15 GLN 68 HE22 -0.00 -0.00 -0.12 -0.04 7.69 7.53 2jxtA15 ASP 69 H 0.01 -0.06 0.04 -0.55 8.40 7.84 2jxtA15 ASP 69 HA 0.01 0.21 0.57 -0.75 4.63 4.67 2jxtA15 ASP 69 HB2 0.01 0.04 0.15 -0.04 2.71 2.88 2jxtA15 ASP 69 HB3 0.01 -0.12 0.09 -0.04 2.70 2.63 2jxtA15 PRO 70 HA -0.00 0.15 0.32 -0.51 4.44 4.40 2jxtA15 PRO 70 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.27 2jxtA15 PRO 70 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 2jxtA15 PRO 70 HG2 -0.01 -0.05 0.14 -0.04 2.03 2.07 2jxtA15 PRO 70 HG3 -0.00 0.11 0.11 -0.04 2.03 2.21 2jxtA15 PRO 70 HD2 -0.00 0.03 0.28 -0.04 3.68 3.95 2jxtA15 PRO 70 HD3 0.00 0.33 0.29 -0.04 3.65 4.23 2jxtA15 VAL 71 H -0.01 0.14 -0.08 -0.55 8.24 7.74 2jxtA15 VAL 71 HA -0.01 0.14 0.38 -0.75 4.13 3.90 2jxtA15 VAL 71 HB -0.01 -0.05 0.09 -0.04 2.12 2.12 2jxtA15 VAL 71 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 2jxtA15 VAL 71 HG23 -0.01 0.02 0.05 -0.04 0.95 0.96 2jxtA15 VAL 72 H -0.00 0.06 -0.20 -0.55 8.24 7.55 2jxtA15 VAL 72 HA 0.00 0.08 0.37 -0.75 4.13 3.82 2jxtA15 VAL 72 HB 0.00 0.03 -0.02 -0.04 2.12 2.09 2jxtA15 VAL 72 HG13 0.01 -0.00 -0.27 -0.04 0.97 0.66 2jxtA15 VAL 72 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.76 2jxtA15 LYS 73 H -0.00 0.44 -0.24 -0.55 8.42 8.06 2jxtA15 LYS 73 HA -0.01 0.03 0.33 -0.75 4.32 3.91 2jxtA15 LYS 73 HB2 -0.01 0.05 -0.01 -0.04 1.87 1.87 2jxtA15 LYS 73 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 2jxtA15 LYS 73 HG2 -0.01 -0.05 -0.09 -0.04 1.46 1.26 2jxtA15 LYS 73 HG3 -0.02 0.09 0.09 -0.04 1.46 1.58 2jxtA15 LYS 73 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 2jxtA15 LYS 73 HD3 -0.01 0.18 -0.06 -0.04 1.68 1.74 2jxtA15 LYS 73 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.85 2jxtA15 LYS 73 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2jxtA15 ALA 74 H -0.01 0.39 -0.37 -0.55 8.40 7.87 2jxtA15 ALA 74 HA -0.01 0.03 0.45 -0.75 4.34 4.06 2jxtA15 ALA 74 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 2jxtA15 LEU 75 H -0.01 0.48 -0.14 -0.55 8.37 8.16 2jxtA15 LEU 75 HA -0.01 0.02 0.33 -0.75 4.35 3.94 2jxtA15 LEU 75 HB2 -0.00 0.14 0.16 -0.04 1.64 1.90 2jxtA15 LEU 75 HB3 -0.00 0.00 0.05 -0.04 1.64 1.65 2jxtA15 LEU 75 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 2jxtA15 LEU 75 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 2jxtA15 LEU 75 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.87 2jxtA15 VAL 76 H -0.01 0.35 -0.43 -0.55 8.24 7.60 2jxtA15 VAL 76 HA -0.02 0.09 0.65 -0.75 4.13 4.10 2jxtA15 VAL 76 HB -0.02 0.10 0.14 -0.04 2.12 2.29 2jxtA15 VAL 76 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 2jxtA15 VAL 76 HG23 -0.02 0.06 -0.09 -0.04 0.95 0.86 2jxtA15 GLN 77 H -0.02 0.53 0.05 -0.55 8.47 8.49 2jxtA15 GLN 77 HA -0.05 -0.03 0.31 -0.75 4.36 3.84 2jxtA15 GLN 77 HB2 -0.03 0.08 0.12 -0.04 2.15 2.28 2jxtA15 GLN 77 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.99 2jxtA15 GLN 77 HG2 -0.04 -0.09 0.04 -0.04 2.40 2.27 2jxtA15 GLN 77 HG3 -0.03 0.28 0.17 -0.04 2.39 2.77 2jxtA15 GLN 77 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2jxtA15 GLN 77 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.57 2jxtA15 ARG 78 H -0.03 0.28 -0.64 -0.55 8.46 7.52 2jxtA15 ARG 78 HA -0.03 0.04 0.38 -0.75 4.34 3.98 2jxtA15 ARG 78 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 2jxtA15 ARG 78 HB3 -0.02 0.04 0.06 -0.04 1.80 1.85 2jxtA15 ARG 78 HG2 -0.02 0.19 -0.16 -0.04 1.67 1.64 2jxtA15 ARG 78 HG3 -0.02 -0.04 -0.20 -0.04 1.67 1.36 2jxtA15 ARG 78 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 2jxtA15 ARG 78 HD3 -0.01 0.03 0.07 -0.04 3.22 3.27 2jxtA15 LEU 79 H -0.05 0.41 -0.37 -0.55 8.37 7.81 2jxtA15 LEU 79 HA -0.10 0.18 0.85 -0.75 4.35 4.52 2jxtA15 LEU 79 HB2 -0.05 -0.05 0.16 -0.04 1.64 1.65 2jxtA15 LEU 79 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.55 2jxtA15 LEU 79 HG -0.03 0.23 0.13 -0.04 1.64 1.92 2jxtA15 LEU 79 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 2jxtA15 LEU 79 HD23 -0.01 -0.05 0.06 -0.04 0.89 0.86 2jxtA15 GLU 80 H -0.10 0.31 -0.17 -0.55 8.60 8.10 2jxtA15 GLU 80 HA -0.07 0.05 0.60 -0.75 4.29 4.11 2jxtA15 GLU 80 HB2 -0.09 0.11 0.16 -0.04 2.09 2.22 2jxtA15 GLU 80 HB3 -0.06 0.02 0.03 -0.04 1.99 1.94 2jxtA15 GLU 80 HG2 -0.04 0.11 -0.12 -0.04 2.34 2.25 2jxtA15 GLU 80 HG3 -0.03 -0.07 -0.06 -0.04 2.34 2.14 2jxtA15 HIS 81 H 0.06 0.08 0.17 -0.55 8.41 8.17 2jxtA15 HIS 81 HA -0.04 0.18 0.69 -0.75 4.63 4.71 2jxtA15 HIS 81 HB2 -0.19 -0.05 0.01 -0.04 3.26 3.00 2jxtA15 HIS 81 HB3 -0.08 0.03 -0.04 -0.04 3.20 3.06 2jxtA15 HIS 81 HD2 -0.05 -0.04 0.07 -0.04 6.97 6.89 2jxtA15 HIS 81 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 2jxtA15 HIS 82 H 0.17 0.17 0.08 -0.55 8.41 8.30 2jxtA15 HIS 82 HA 0.02 0.09 0.79 -0.75 4.63 4.77 2jxtA15 HIS 82 HB2 -0.04 -0.04 0.15 -0.04 3.26 3.29 2jxtA15 HIS 82 HB3 -0.15 0.15 0.05 -0.04 3.20 3.21 2jxtA15 HIS 82 HD2 -0.10 -0.01 0.02 -0.04 6.97 6.83 2jxtA15 HIS 82 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.69 2jxtA15 HIS 83 H 0.27 0.21 0.12 -0.55 8.41 8.47 2jxtA15 HIS 83 HA 0.05 0.06 0.23 -0.75 4.63 4.21 2jxtA15 HIS 83 HB2 0.07 -0.03 0.10 -0.04 3.26 3.36 2jxtA15 HIS 83 HB3 0.06 0.01 0.02 -0.04 3.20 3.24 2jxtA15 HIS 83 HD2 -0.01 0.15 0.13 -0.04 6.97 7.20 2jxtA15 HIS 83 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2jxtA15 HIS 84 H -0.02 0.05 -0.18 -0.55 8.41 7.72 2jxtA15 HIS 84 HA 0.12 0.18 0.90 -0.75 4.63 5.08 2jxtA15 HIS 84 HB2 0.08 0.04 -0.02 -0.04 3.26 3.33 2jxtA15 HIS 84 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.19 2jxtA15 HIS 84 HD2 0.08 0.08 -0.40 -0.04 6.97 6.68 2jxtA15 HIS 84 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2jxtA15 HIS 85 H 0.25 0.13 0.06 -0.55 8.41 8.30 2jxtA15 HIS 85 HA 0.03 0.06 0.41 -0.75 4.63 4.39 2jxtA15 HIS 85 HB2 0.04 0.04 0.10 -0.04 3.26 3.40 2jxtA15 HIS 85 HB3 0.07 -0.02 0.17 -0.04 3.20 3.37 2jxtA15 HIS 85 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.80 2jxtA15 HIS 85 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2jxtA15 HIS 86 H -0.25 0.25 0.16 -0.55 8.41 8.03 2jxtA15 HIS 86 HA -0.11 0.15 0.36 -0.75 4.63 4.27 2jxtA15 HIS 86 HB2 0.20 0.07 -0.23 -0.04 3.26 3.26 2jxtA15 HIS 86 HB3 -0.01 0.03 -0.03 -0.04 3.20 3.14 2jxtA15 HIS 86 HD2 -0.01 -0.00 0.02 -0.04 6.97 6.93 2jxtA15 HIS 86 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72