============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 17 1.000 -15.082 11.761 4.801 -99.200 -91.000 PHE 37 1.000 -12.136 22.239 -16.042 -99.200 -91.000 TYR 58 0.840 -22.208 13.651 -6.609 -99.200 -91.000 TYR 60 0.840 -20.678 20.472 -15.337 -99.200 -91.000 TYR 69 0.840 -33.884 31.578 -24.002 -99.200 -91.000 TYR 83 0.840 -27.080 33.311 -18.135 -99.200 -91.000 HIS 84 0.900 -27.219 25.069 -21.672 -99.200 -91.000 TYR 98 0.840 -24.991 28.342 -14.364 -99.200 -91.000 TYR 99 0.840 -21.846 27.222 -21.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7rA11 MET 1 HA 0.00 -0.02 0.11 -0.75 4.52 3.86 2k7rA11 MET 1 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 2k7rA11 MET 1 HB3 0.00 -0.02 0.05 -0.04 2.03 2.02 2k7rA11 MET 1 HG2 0.00 0.00 -0.16 -0.04 2.63 2.44 2k7rA11 MET 1 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.49 2k7rA11 MET 1 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.01 2k7rA11 GLU 2 H 0.00 0.16 0.06 -0.55 8.60 8.28 2k7rA11 GLU 2 HA 0.00 0.08 0.33 -0.75 4.29 3.95 2k7rA11 GLU 2 HB2 0.00 -0.05 0.01 -0.04 2.09 2.01 2k7rA11 GLU 2 HB3 0.00 0.04 -0.00 -0.04 1.99 1.99 2k7rA11 GLU 2 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 2k7rA11 GLU 2 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2k7rA11 PRO 3 HA 0.00 0.03 0.47 -0.51 4.44 4.44 2k7rA11 PRO 3 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 2k7rA11 PRO 3 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2k7rA11 PRO 3 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 2k7rA11 PRO 3 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 2k7rA11 PRO 3 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 2k7rA11 PRO 3 HD3 0.00 0.18 0.21 -0.04 3.65 4.00 2k7rA11 ILE 4 H 0.00 0.14 0.22 -0.55 8.25 8.06 2k7rA11 ILE 4 HA 0.00 0.00 0.27 -0.75 4.18 3.70 2k7rA11 ILE 4 HB 0.00 -0.03 0.13 -0.04 1.89 1.96 2k7rA11 ILE 4 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 2k7rA11 ILE 4 HG13 0.00 0.11 0.13 -0.04 1.21 1.42 2k7rA11 ILE 4 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 2k7rA11 ILE 4 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 2k7rA11 GLY 5 H 0.00 0.18 0.15 -0.55 8.43 8.21 2k7rA11 GLY 5 HA2 0.00 0.13 0.82 -0.51 4.01 4.45 2k7rA11 GLY 5 HA3 0.00 0.06 0.29 -0.51 4.01 3.84 2k7rA11 ARG 6 H 0.00 0.20 0.05 -0.55 8.46 8.16 2k7rA11 ARG 6 HA 0.00 0.11 0.70 -0.75 4.34 4.40 2k7rA11 ARG 6 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 2k7rA11 ARG 6 HB3 0.00 0.12 0.04 -0.04 1.80 1.91 2k7rA11 ARG 6 HG2 0.00 0.08 0.00 -0.04 1.67 1.71 2k7rA11 ARG 6 HG3 0.00 -0.34 -0.03 -0.04 1.67 1.26 2k7rA11 ARG 6 HD2 0.00 -0.00 0.10 -0.04 3.22 3.27 2k7rA11 ARG 6 HD3 0.00 0.05 -0.01 -0.04 3.22 3.22 2k7rA11 SER 7 H 0.00 0.18 0.16 -0.55 8.46 8.25 2k7rA11 SER 7 HA 0.00 0.12 0.33 -0.75 4.49 4.18 2k7rA11 SER 7 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2k7rA11 SER 7 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2k7rA11 LEU 8 H 0.00 0.01 -0.47 -0.55 8.37 7.37 2k7rA11 LEU 8 HA 0.00 0.07 0.52 -0.75 4.35 4.19 2k7rA11 LEU 8 HB2 0.00 0.00 0.08 -0.04 1.64 1.68 2k7rA11 LEU 8 HB3 0.00 0.01 -0.07 -0.04 1.64 1.55 2k7rA11 LEU 8 HG 0.00 -0.05 -0.05 -0.04 1.64 1.50 2k7rA11 LEU 8 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2k7rA11 LEU 8 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 2k7rA11 GLN 9 H 0.00 0.35 0.12 -0.55 8.47 8.40 2k7rA11 GLN 9 HA 0.00 0.17 0.76 -0.75 4.36 4.54 2k7rA11 GLN 9 HB2 0.00 0.06 0.05 -0.04 2.15 2.22 2k7rA11 GLN 9 HB3 0.00 -0.04 0.15 -0.04 2.02 2.09 2k7rA11 GLN 9 HG2 0.00 -0.01 -0.27 -0.04 2.40 2.08 2k7rA11 GLN 9 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 2k7rA11 GLN 9 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2k7rA11 GLN 9 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2k7rA11 GLY 10 H 0.00 0.12 0.05 -0.55 8.43 8.06 2k7rA11 GLY 10 HA2 0.00 0.20 0.77 -0.51 4.01 4.47 2k7rA11 GLY 10 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 2k7rA11 VAL 11 H 0.00 0.23 -0.07 -0.55 8.24 7.86 2k7rA11 VAL 11 HA 0.00 0.01 0.49 -0.75 4.13 3.88 2k7rA11 VAL 11 HB 0.00 0.02 0.11 -0.04 2.12 2.21 2k7rA11 VAL 11 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2k7rA11 VAL 11 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 2k7rA11 THR 12 H 0.00 0.20 0.29 -0.55 8.28 8.22 2k7rA11 THR 12 HA 0.00 0.14 0.52 -0.75 4.39 4.30 2k7rA11 THR 12 HB 0.00 0.05 0.06 -0.04 4.32 4.40 2k7rA11 THR 12 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 2k7rA11 GLY 13 H 0.01 0.04 0.05 -0.55 8.43 7.98 2k7rA11 GLY 13 HA2 0.01 0.17 0.83 -0.51 4.01 4.51 2k7rA11 GLY 13 HA3 0.01 0.00 0.28 -0.51 4.01 3.80 2k7rA11 ARG 14 H 0.01 0.15 -0.02 -0.55 8.46 8.05 2k7rA11 ARG 14 HA 0.01 0.19 0.69 -0.75 4.34 4.48 2k7rA11 ARG 14 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 2k7rA11 ARG 14 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2k7rA11 ARG 14 HG2 0.01 -0.00 -0.14 -0.04 1.67 1.50 2k7rA11 ARG 14 HG3 0.01 0.14 -0.54 -0.04 1.67 1.24 2k7rA11 ARG 14 HD2 0.01 0.33 -0.35 -0.04 3.22 3.17 2k7rA11 ARG 14 HD3 0.01 -0.13 -0.64 -0.04 3.22 2.42 2k7rA11 PRO 15 HA 0.04 0.08 0.60 -0.51 4.44 4.65 2k7rA11 PRO 15 HB2 0.07 -0.13 0.17 -0.04 2.28 2.36 2k7rA11 PRO 15 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 2k7rA11 PRO 15 HG2 0.04 0.08 0.04 -0.04 2.03 2.15 2k7rA11 PRO 15 HG3 0.03 0.08 0.05 -0.04 2.03 2.14 2k7rA11 PRO 15 HD2 0.02 0.17 -0.02 -0.04 3.68 3.81 2k7rA11 PRO 15 HD3 0.02 0.02 -0.21 -0.04 3.65 3.44 2k7rA11 ASP 16 H 0.05 0.27 0.29 -0.55 8.40 8.46 2k7rA11 ASP 16 HA 0.02 0.11 0.29 -0.75 4.63 4.29 2k7rA11 ASP 16 HB2 0.06 -0.03 0.14 -0.04 2.71 2.83 2k7rA11 ASP 16 HB3 0.03 0.03 0.04 -0.04 2.70 2.77 2k7rA11 PHE 17 H 0.18 0.08 -0.21 -0.55 8.34 7.83 2k7rA11 PHE 17 HA -0.01 0.11 0.36 -0.75 4.62 4.33 2k7rA11 PHE 17 HB2 -0.01 0.05 0.09 -0.04 3.15 3.24 2k7rA11 PHE 17 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.03 2k7rA11 PHE 17 HD2 -0.01 -0.01 -0.04 -0.04 7.28 7.18 2k7rA11 PHE 17 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 2k7rA11 PHE 17 HZ -0.01 0.04 -0.02 -0.04 7.32 7.28 2k7rA11 GLN 18 H 0.13 0.16 -0.15 -0.55 8.47 8.06 2k7rA11 GLN 18 HA -0.25 0.07 0.44 -0.75 4.36 3.87 2k7rA11 GLN 18 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 2k7rA11 GLN 18 HB3 0.10 -0.01 0.09 -0.04 2.02 2.15 2k7rA11 GLN 18 HG2 0.05 0.06 0.09 -0.04 2.40 2.56 2k7rA11 GLN 18 HG3 -0.00 0.06 -0.24 -0.04 2.39 2.16 2k7rA11 GLN 18 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2k7rA11 GLN 18 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2k7rA11 LYS 19 H -0.02 0.40 -0.28 -0.55 8.42 7.97 2k7rA11 LYS 19 HA -0.04 0.05 0.39 -0.75 4.32 3.97 2k7rA11 LYS 19 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 2k7rA11 LYS 19 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.69 2k7rA11 LYS 19 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2k7rA11 LYS 19 HG3 0.00 0.13 -0.13 -0.04 1.46 1.43 2k7rA11 LYS 19 HD2 0.01 -0.05 -0.19 -0.04 1.69 1.42 2k7rA11 LYS 19 HD3 0.01 -0.04 -0.34 -0.04 1.68 1.27 2k7rA11 LYS 19 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 2k7rA11 LYS 19 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.88 2k7rA11 ARG 20 H -0.09 0.63 -0.08 -0.55 8.46 8.36 2k7rA11 ARG 20 HA -0.09 0.07 0.58 -0.75 4.34 4.14 2k7rA11 ARG 20 HB2 -0.10 -0.03 0.07 -0.04 1.90 1.81 2k7rA11 ARG 20 HB3 -0.06 0.01 0.10 -0.04 1.80 1.81 2k7rA11 ARG 20 HG2 -0.13 0.20 0.23 -0.04 1.67 1.93 2k7rA11 ARG 20 HG3 -0.21 0.00 -0.09 -0.04 1.67 1.34 2k7rA11 ARG 20 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.10 2k7rA11 ARG 20 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.12 2k7rA11 LEU 21 H -0.27 0.41 -0.19 -0.55 8.37 7.77 2k7rA11 LEU 21 HA -0.29 0.03 0.42 -0.75 4.35 3.76 2k7rA11 LEU 21 HB2 -0.73 0.04 0.11 -0.04 1.64 1.02 2k7rA11 LEU 21 HB3 -0.34 -0.02 0.28 -0.04 1.64 1.52 2k7rA11 LEU 21 HG -0.16 0.02 -0.26 -0.04 1.64 1.20 2k7rA11 LEU 21 HD13 -0.18 -0.01 0.03 -0.04 0.93 0.73 2k7rA11 LEU 21 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.65 2k7rA11 GLU 22 H -0.14 0.72 -0.04 -0.55 8.60 8.60 2k7rA11 GLU 22 HA -0.08 0.05 0.52 -0.75 4.29 4.02 2k7rA11 GLU 22 HB2 -0.06 0.13 0.10 -0.04 2.09 2.21 2k7rA11 GLU 22 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.92 2k7rA11 GLU 22 HG2 -0.07 0.00 0.05 -0.04 2.34 2.28 2k7rA11 GLU 22 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2k7rA11 GLN 23 H -0.11 0.28 -0.42 -0.55 8.47 7.68 2k7rA11 GLN 23 HA -0.04 0.04 0.47 -0.75 4.36 4.07 2k7rA11 GLN 23 HB2 -0.06 0.30 0.24 -0.04 2.15 2.59 2k7rA11 GLN 23 HB3 -0.10 0.02 0.22 -0.04 2.02 2.12 2k7rA11 GLN 23 HG2 -0.01 -0.02 -0.14 -0.04 2.40 2.20 2k7rA11 GLN 23 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 2k7rA11 GLN 23 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 2k7rA11 GLN 23 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 2k7rA11 MET 24 H -0.23 0.69 -0.02 -0.55 8.47 8.36 2k7rA11 MET 24 HA -0.50 0.05 0.48 -0.75 4.52 3.79 2k7rA11 MET 24 HB2 -1.37 -0.03 0.03 -0.04 2.15 0.73 2k7rA11 MET 24 HB3 -0.85 0.01 0.10 -0.04 2.03 1.25 2k7rA11 MET 24 HG2 -0.29 0.25 0.24 -0.04 2.63 2.79 2k7rA11 MET 24 HG3 -0.28 -0.00 -0.08 -0.04 2.56 2.15 2k7rA11 MET 24 HE3 -0.22 -0.02 -0.17 -0.04 2.10 1.65 2k7rA11 LYS 25 H -0.17 0.40 -0.32 -0.55 8.42 7.78 2k7rA11 LYS 25 HA -0.05 -0.01 0.39 -0.75 4.32 3.90 2k7rA11 LYS 25 HB2 -0.09 0.22 0.20 -0.04 1.87 2.17 2k7rA11 LYS 25 HB3 -0.06 0.11 0.22 -0.04 1.79 2.01 2k7rA11 LYS 25 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 2k7rA11 LYS 25 HG3 -0.02 -0.01 -0.16 -0.04 1.46 1.23 2k7rA11 LYS 25 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 2k7rA11 LYS 25 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 2k7rA11 LYS 25 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2k7rA11 LYS 25 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2k7rA11 GLU 26 H -0.04 0.63 -0.27 -0.55 8.60 8.37 2k7rA11 GLU 26 HA 0.01 -0.01 0.31 -0.75 4.29 3.84 2k7rA11 GLU 26 HB2 -0.01 0.16 0.18 -0.04 2.09 2.38 2k7rA11 GLU 26 HB3 0.01 0.09 0.16 -0.04 1.99 2.20 2k7rA11 GLU 26 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2k7rA11 GLU 26 HG3 0.00 -0.03 0.00 -0.04 2.34 2.27 2k7rA11 LYS 27 H 0.05 0.46 -0.15 -0.55 8.42 8.22 2k7rA11 LYS 27 HA 0.07 0.03 0.33 -0.75 4.32 3.99 2k7rA11 LYS 27 HB2 0.34 0.11 0.14 -0.04 1.87 2.42 2k7rA11 LYS 27 HB3 0.17 -0.02 -0.02 -0.04 1.79 1.87 2k7rA11 LYS 27 HG2 0.08 -0.03 0.02 -0.04 1.46 1.50 2k7rA11 LYS 27 HG3 0.12 0.11 0.06 -0.04 1.46 1.72 2k7rA11 LYS 27 HD2 0.12 -0.03 -0.02 -0.04 1.69 1.72 2k7rA11 LYS 27 HD3 0.41 -0.01 -0.01 -0.04 1.68 2.03 2k7rA11 LYS 27 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2k7rA11 LYS 27 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 2k7rA11 VAL 28 H 0.10 0.46 -0.33 -0.55 8.24 7.92 2k7rA11 VAL 28 HA 0.12 0.01 0.41 -0.75 4.13 3.91 2k7rA11 VAL 28 HB 0.07 0.15 0.10 -0.04 2.12 2.39 2k7rA11 VAL 28 HG13 0.09 -0.03 -0.07 -0.04 0.97 0.93 2k7rA11 VAL 28 HG23 0.20 0.08 -0.05 -0.04 0.95 1.14 2k7rA11 MET 29 H 0.05 0.46 -0.24 -0.55 8.47 8.19 2k7rA11 MET 29 HA 0.04 -0.00 0.33 -0.75 4.52 4.13 2k7rA11 MET 29 HB2 0.02 0.15 0.12 -0.04 2.15 2.40 2k7rA11 MET 29 HB3 0.02 -0.07 0.07 -0.04 2.03 2.01 2k7rA11 MET 29 HG2 0.02 0.23 0.03 -0.04 2.63 2.86 2k7rA11 MET 29 HG3 0.01 -0.08 -0.05 -0.04 2.56 2.39 2k7rA11 MET 29 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.01 2k7rA11 LYS 30 H 0.05 0.29 -0.61 -0.55 8.42 7.60 2k7rA11 LYS 30 HA 0.03 0.18 0.88 -0.75 4.32 4.66 2k7rA11 LYS 30 HB2 0.03 0.10 0.03 -0.04 1.87 1.98 2k7rA11 LYS 30 HB3 0.02 -0.07 0.15 -0.04 1.79 1.85 2k7rA11 LYS 30 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.37 2k7rA11 LYS 30 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2k7rA11 LYS 30 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.51 2k7rA11 LYS 30 HD3 0.02 -0.06 -0.69 -0.04 1.68 0.91 2k7rA11 LYS 30 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.86 2k7rA11 LYS 30 HE3 0.02 0.17 -0.09 -0.04 2.99 3.05 2k7rA11 ASP 31 H 0.06 0.34 -0.21 -0.55 8.40 8.04 2k7rA11 ASP 31 HA 0.04 0.12 0.82 -0.75 4.63 4.86 2k7rA11 ASP 31 HB2 0.06 0.20 0.15 -0.04 2.71 3.08 2k7rA11 ASP 31 HB3 0.09 0.02 0.18 -0.04 2.70 2.96 2k7rA11 GLN 32 H 0.04 0.21 0.21 -0.55 8.47 8.38 2k7rA11 GLN 32 HA 0.05 0.14 0.32 -0.75 4.36 4.10 2k7rA11 GLN 32 HB2 0.04 0.02 0.02 -0.04 2.15 2.20 2k7rA11 GLN 32 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 2k7rA11 GLN 32 HG2 0.03 0.04 0.20 -0.04 2.40 2.63 2k7rA11 GLN 32 HG3 0.05 -0.15 0.15 -0.04 2.39 2.41 2k7rA11 GLN 32 HE21 0.01 0.02 0.08 -0.04 6.97 7.03 2k7rA11 GLN 32 HE22 0.01 0.01 0.04 -0.04 7.69 7.72 2k7rA11 ASP 33 H 0.10 0.13 -0.02 -0.55 8.40 8.07 2k7rA11 ASP 33 HA 0.11 0.10 0.39 -0.75 4.63 4.48 2k7rA11 ASP 33 HB2 0.28 0.01 0.08 -0.04 2.71 3.04 2k7rA11 ASP 33 HB3 0.30 0.04 -0.02 -0.04 2.70 2.98 2k7rA11 VAL 34 H 0.15 0.06 -0.33 -0.55 8.24 7.57 2k7rA11 VAL 34 HA 0.11 0.03 0.43 -0.75 4.13 3.95 2k7rA11 VAL 34 HB 0.10 0.23 0.11 -0.04 2.12 2.52 2k7rA11 VAL 34 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 2k7rA11 VAL 34 HG23 0.15 -0.02 0.05 -0.04 0.95 1.09 2k7rA11 GLN 35 H 0.08 0.41 -0.30 -0.55 8.47 8.10 2k7rA11 GLN 35 HA 0.05 0.03 0.33 -0.75 4.36 4.01 2k7rA11 GLN 35 HB2 0.04 0.09 0.12 -0.04 2.15 2.36 2k7rA11 GLN 35 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 2k7rA11 GLN 35 HG2 0.05 0.42 0.12 -0.04 2.40 2.95 2k7rA11 GLN 35 HG3 0.03 -0.06 -0.05 -0.04 2.39 2.27 2k7rA11 GLN 35 HE21 0.05 0.07 -0.30 -0.04 6.97 6.75 2k7rA11 GLN 35 HE22 0.04 0.26 -0.16 -0.04 7.69 7.79 2k7rA11 ALA 36 H 0.07 0.41 -0.15 -0.55 8.40 8.19 2k7rA11 ALA 36 HA 0.04 0.02 0.33 -0.75 4.34 3.97 2k7rA11 ALA 36 HB3 0.07 0.04 0.11 -0.04 1.41 1.58 2k7rA11 PHE 37 H 0.18 0.46 -0.25 -0.55 8.34 8.18 2k7rA11 PHE 37 HA -0.02 0.05 0.50 -0.75 4.62 4.39 2k7rA11 PHE 37 HB2 -0.06 0.00 0.09 -0.04 3.15 3.15 2k7rA11 PHE 37 HB3 -0.05 0.10 0.11 -0.04 3.06 3.19 2k7rA11 PHE 37 HD2 -0.05 0.04 -0.08 -0.04 7.28 7.15 2k7rA11 PHE 37 HE2 -0.04 -0.02 -0.14 -0.04 7.38 7.13 2k7rA11 PHE 37 HZ -0.04 -0.08 -0.43 -0.04 7.32 6.73 2k7rA11 LEU 38 H 0.08 0.63 -0.11 -0.55 8.37 8.43 2k7rA11 LEU 38 HA -0.18 -0.02 0.29 -0.75 4.35 3.68 2k7rA11 LEU 38 HB2 0.03 0.18 0.17 -0.04 1.64 1.98 2k7rA11 LEU 38 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.48 2k7rA11 LEU 38 HG 0.03 -0.01 -0.08 -0.04 1.64 1.54 2k7rA11 LEU 38 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2k7rA11 LEU 38 HD23 0.14 0.01 -0.07 -0.04 0.89 0.93 2k7rA11 LYS 39 H -0.03 0.71 -0.13 -0.55 8.42 8.41 2k7rA11 LYS 39 HA -0.05 0.03 0.40 -0.75 4.32 3.94 2k7rA11 LYS 39 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.81 2k7rA11 LYS 39 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 2k7rA11 LYS 39 HG2 -0.00 0.19 0.13 -0.04 1.46 1.73 2k7rA11 LYS 39 HG3 -0.02 0.01 -0.14 -0.04 1.46 1.27 2k7rA11 LYS 39 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.57 2k7rA11 LYS 39 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 2k7rA11 LYS 39 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2k7rA11 LYS 39 HE3 0.02 -0.03 -0.43 -0.04 2.99 2.50 2k7rA11 GLU 40 H -0.10 0.28 -0.45 -0.55 8.60 7.79 2k7rA11 GLU 40 HA -0.07 0.03 0.54 -0.75 4.29 4.04 2k7rA11 GLU 40 HB2 -0.04 0.23 0.23 -0.04 2.09 2.47 2k7rA11 GLU 40 HB3 -0.20 0.08 0.23 -0.04 1.99 2.05 2k7rA11 GLU 40 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 2k7rA11 GLU 40 HG3 -0.07 -0.05 -0.09 -0.04 2.34 2.10 2k7rA11 ASN 41 H -0.37 0.66 -0.08 -0.55 8.53 8.20 2k7rA11 ASN 41 HA -0.16 0.14 0.67 -0.75 4.76 4.65 2k7rA11 ASN 41 HB2 -0.77 0.16 0.10 -0.04 2.88 2.32 2k7rA11 ASN 41 HB3 -0.26 -0.15 0.21 -0.04 2.79 2.55 2k7rA11 ASN 41 HD21 -0.67 0.16 0.04 -0.04 7.03 6.51 2k7rA11 ASN 41 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.64 2k7rA11 GLU 42 H -0.12 0.32 -0.64 -0.55 8.60 7.61 2k7rA11 GLU 42 HA -0.09 0.07 0.34 -0.75 4.29 3.85 2k7rA11 GLU 42 HB2 -0.05 -0.06 0.04 -0.04 2.09 1.98 2k7rA11 GLU 42 HB3 -0.07 0.13 0.12 -0.04 1.99 2.13 2k7rA11 GLU 42 HG2 -0.06 0.28 0.02 -0.04 2.34 2.54 2k7rA11 GLU 42 HG3 -0.05 -0.07 -0.14 -0.04 2.34 2.05 2k7rA11 GLU 43 H -0.07 0.10 -0.36 -0.55 8.60 7.72 2k7rA11 GLU 43 HA -0.03 0.08 0.46 -0.75 4.29 4.04 2k7rA11 GLU 43 HB2 -0.04 0.01 0.07 -0.04 2.09 2.10 2k7rA11 GLU 43 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 2k7rA11 GLU 43 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.24 2k7rA11 GLU 43 HG3 -0.03 0.02 -0.17 -0.04 2.34 2.12 2k7rA11 VAL 44 H -0.07 0.17 -0.29 -0.55 8.24 7.49 2k7rA11 VAL 44 HA -0.03 0.10 0.50 -0.75 4.13 3.95 2k7rA11 VAL 44 HB -0.06 0.04 0.09 -0.04 2.12 2.14 2k7rA11 VAL 44 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.85 2k7rA11 VAL 44 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.83 2k7rA11 ILE 45 H -0.09 0.71 0.14 -0.55 8.25 8.46 2k7rA11 ILE 45 HA -0.02 -0.04 0.38 -0.75 4.18 3.75 2k7rA11 ILE 45 HB -0.09 0.08 -0.05 -0.04 1.89 1.79 2k7rA11 ILE 45 HG12 -0.02 -0.07 -0.11 -0.04 1.49 1.25 2k7rA11 ILE 45 HG13 -0.18 0.10 0.05 -0.04 1.21 1.13 2k7rA11 ILE 45 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 2k7rA11 ILE 45 HD13 -0.43 -0.00 -0.16 -0.04 0.88 0.25 2k7rA11 ASP 46 H -0.00 0.04 0.19 -0.55 8.40 8.09 2k7rA11 ASP 46 HA -0.01 0.34 0.76 -0.75 4.63 4.96 2k7rA11 ASP 46 HB2 -0.00 -0.05 0.19 -0.04 2.71 2.80 2k7rA11 ASP 46 HB3 -0.01 0.25 -0.08 -0.04 2.70 2.83 2k7rA11 GLN 47 H -0.00 0.25 0.16 -0.55 8.47 8.33 2k7rA11 GLN 47 HA 0.01 0.14 0.38 -0.75 4.36 4.13 2k7rA11 GLN 47 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 2k7rA11 GLN 47 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2k7rA11 GLN 47 HG2 0.00 0.05 0.04 -0.04 2.40 2.46 2k7rA11 GLN 47 HG3 -0.00 0.01 0.10 -0.04 2.39 2.46 2k7rA11 GLN 47 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2k7rA11 GLN 47 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2k7rA11 LYS 48 H 0.01 0.11 -0.11 -0.55 8.42 7.87 2k7rA11 LYS 48 HA 0.01 0.10 0.45 -0.75 4.32 4.13 2k7rA11 LYS 48 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2k7rA11 LYS 48 HB3 0.01 0.06 0.02 -0.04 1.79 1.85 2k7rA11 LYS 48 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 2k7rA11 LYS 48 HG3 0.01 -0.04 0.05 -0.04 1.46 1.43 2k7rA11 LYS 48 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 2k7rA11 LYS 48 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2k7rA11 LYS 48 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2k7rA11 LYS 48 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 2k7rA11 MET 49 H 0.01 0.03 -0.22 -0.55 8.47 7.75 2k7rA11 MET 49 HA 0.02 0.23 0.50 -0.75 4.52 4.51 2k7rA11 MET 49 HB2 0.02 0.00 0.13 -0.04 2.15 2.26 2k7rA11 MET 49 HB3 0.02 0.09 0.09 -0.04 2.03 2.19 2k7rA11 MET 49 HG2 0.05 -0.05 -0.24 -0.04 2.63 2.36 2k7rA11 MET 49 HG3 0.03 0.18 -0.30 -0.04 2.56 2.44 2k7rA11 MET 49 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 2k7rA11 ILE 50 H 0.02 0.31 -0.46 -0.55 8.25 7.58 2k7rA11 ILE 50 HA 0.04 0.05 0.33 -0.75 4.18 3.85 2k7rA11 ILE 50 HB 0.02 0.26 0.20 -0.04 1.89 2.32 2k7rA11 ILE 50 HG12 0.02 0.24 0.01 -0.04 1.49 1.72 2k7rA11 ILE 50 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.12 2k7rA11 ILE 50 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 2k7rA11 ILE 50 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 2k7rA11 GLU 51 H 0.01 0.40 -0.01 -0.55 8.60 8.46 2k7rA11 GLU 51 HA 0.00 0.05 0.46 -0.75 4.29 4.04 2k7rA11 GLU 51 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2k7rA11 GLU 51 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 2k7rA11 GLU 51 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 2k7rA11 GLU 51 HG3 0.00 0.14 0.10 -0.04 2.34 2.54 2k7rA11 LYS 52 H 0.02 0.68 -0.12 -0.55 8.42 8.44 2k7rA11 LYS 52 HA 0.02 0.01 0.50 -0.75 4.32 4.10 2k7rA11 LYS 52 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 2k7rA11 LYS 52 HB3 0.02 0.12 0.20 -0.04 1.79 2.10 2k7rA11 LYS 52 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 2k7rA11 LYS 52 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 2k7rA11 LYS 52 HD2 0.02 -0.01 0.14 -0.04 1.69 1.80 2k7rA11 LYS 52 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 2k7rA11 LYS 52 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2k7rA11 LYS 52 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2k7rA11 SER 53 H 0.03 0.38 -0.52 -0.55 8.46 7.80 2k7rA11 SER 53 HA 0.02 0.14 0.94 -0.75 4.49 4.84 2k7rA11 SER 53 HB2 0.04 0.10 0.16 -0.04 3.95 4.21 2k7rA11 SER 53 HB3 0.02 0.13 0.32 -0.04 3.93 4.37 2k7rA11 LEU 54 H 0.02 0.35 -0.35 -0.55 8.37 7.84 2k7rA11 LEU 54 HA 0.04 0.07 0.41 -0.75 4.35 4.11 2k7rA11 LEU 54 HB2 -0.01 0.21 0.30 -0.04 1.64 2.10 2k7rA11 LEU 54 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2k7rA11 LEU 54 HG -0.07 0.00 0.00 -0.04 1.64 1.54 2k7rA11 LEU 54 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2k7rA11 LEU 54 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 2k7rA11 ASN 55 H 0.03 0.21 -0.19 -0.55 8.53 8.03 2k7rA11 ASN 55 HA 0.08 0.06 0.41 -0.75 4.76 4.56 2k7rA11 ASN 55 HB2 0.05 0.02 0.01 -0.04 2.88 2.92 2k7rA11 ASN 55 HB3 0.03 0.03 0.08 -0.04 2.79 2.89 2k7rA11 ASN 55 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2k7rA11 ASN 55 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2k7rA11 LYS 56 H 0.04 0.15 -0.34 -0.55 8.42 7.71 2k7rA11 LYS 56 HA 0.05 0.05 0.47 -0.75 4.32 4.13 2k7rA11 LYS 56 HB2 0.01 0.16 0.22 -0.04 1.87 2.22 2k7rA11 LYS 56 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 2k7rA11 LYS 56 HG2 0.02 -0.09 0.07 -0.04 1.46 1.42 2k7rA11 LYS 56 HG3 0.00 0.20 0.17 -0.04 1.46 1.79 2k7rA11 LYS 56 HD2 0.00 -0.05 0.05 -0.04 1.69 1.66 2k7rA11 LYS 56 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.63 2k7rA11 LYS 56 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2k7rA11 LYS 56 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 2k7rA11 LEU 57 H 0.05 0.77 0.06 -0.55 8.37 8.70 2k7rA11 LEU 57 HA 0.06 0.01 0.35 -0.75 4.35 4.01 2k7rA11 LEU 57 HB2 0.09 0.06 0.15 -0.04 1.64 1.90 2k7rA11 LEU 57 HB3 0.10 -0.04 0.03 -0.04 1.64 1.68 2k7rA11 LEU 57 HG 0.04 0.24 0.05 -0.04 1.64 1.92 2k7rA11 LEU 57 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.89 2k7rA11 LEU 57 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.76 2k7rA11 TYR 58 H 0.19 0.68 -0.21 -0.55 8.29 8.40 2k7rA11 TYR 58 HA 0.03 0.02 0.40 -0.75 4.56 4.26 2k7rA11 TYR 58 HB2 0.01 0.11 0.09 -0.04 3.06 3.23 2k7rA11 TYR 58 HB3 0.01 0.04 0.06 -0.04 2.98 3.05 2k7rA11 TYR 58 HD2 0.01 0.03 -0.02 -0.04 7.15 7.12 2k7rA11 TYR 58 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 2k7rA11 GLU 59 H 0.13 0.44 -0.24 -0.55 8.60 8.38 2k7rA11 GLU 59 HA -0.03 -0.01 0.43 -0.75 4.29 3.93 2k7rA11 GLU 59 HB2 0.06 0.11 0.19 -0.04 2.09 2.41 2k7rA11 GLU 59 HB3 0.06 0.10 0.19 -0.04 1.99 2.31 2k7rA11 GLU 59 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.19 2k7rA11 GLU 59 HG3 0.02 -0.04 0.05 -0.04 2.34 2.32 2k7rA11 TYR 60 H 0.13 0.56 -0.29 -0.55 8.29 8.14 2k7rA11 TYR 60 HA -0.07 0.01 0.33 -0.75 4.56 4.08 2k7rA11 TYR 60 HB2 -0.08 -0.02 -0.00 -0.04 3.06 2.92 2k7rA11 TYR 60 HB3 -0.04 0.16 0.15 -0.04 2.98 3.21 2k7rA11 TYR 60 HD2 -0.09 0.01 -0.11 -0.04 7.15 6.92 2k7rA11 TYR 60 HE2 -0.05 0.00 -0.22 -0.04 6.85 6.54 2k7rA11 ILE 61 H 0.03 0.46 -0.12 -0.55 8.25 8.06 2k7rA11 ILE 61 HA -0.30 -0.01 0.26 -0.75 4.18 3.38 2k7rA11 ILE 61 HB -0.05 -0.06 0.05 -0.04 1.89 1.79 2k7rA11 ILE 61 HG12 -0.08 0.11 0.22 -0.04 1.49 1.70 2k7rA11 ILE 61 HG13 -0.24 0.03 -0.12 -0.04 1.21 0.84 2k7rA11 ILE 61 HG23 0.15 0.04 0.06 -0.04 0.93 1.15 2k7rA11 ILE 61 HD13 0.12 -0.02 -0.16 -0.04 0.88 0.77 2k7rA11 GLU 62 H -0.22 0.35 -0.28 -0.55 8.60 7.90 2k7rA11 GLU 62 HA -0.18 0.06 0.60 -0.75 4.29 4.02 2k7rA11 GLU 62 HB2 -0.24 0.05 0.04 -0.04 2.09 1.91 2k7rA11 GLU 62 HB3 -0.19 -0.09 0.05 -0.04 1.99 1.73 2k7rA11 GLU 62 HG2 -0.38 -0.04 -0.05 -0.04 2.34 1.82 2k7rA11 GLU 62 HG3 -0.79 0.27 0.07 -0.04 2.34 1.86 2k7rA11 GLN 63 H -0.16 0.27 -0.28 -0.55 8.47 7.76 2k7rA11 GLN 63 HA -0.08 -0.01 0.53 -0.75 4.36 4.04 2k7rA11 GLN 63 HB2 -0.03 -0.17 0.09 -0.04 2.15 2.00 2k7rA11 GLN 63 HB3 -0.06 0.22 0.15 -0.04 2.02 2.29 2k7rA11 GLN 63 HG2 -0.19 0.37 0.04 -0.04 2.40 2.58 2k7rA11 GLN 63 HG3 -0.10 0.08 -0.33 -0.04 2.39 2.00 2k7rA11 GLN 63 HE21 0.00 0.28 -0.14 -0.04 6.97 7.08 2k7rA11 GLN 63 HE22 0.06 -0.10 -0.12 -0.04 7.69 7.49 2k7rA11 SER 64 H -0.07 0.01 0.09 -0.55 8.46 7.94 2k7rA11 SER 64 HA -0.10 0.03 0.40 -0.75 4.49 4.06 2k7rA11 SER 64 HB2 -0.09 -0.01 -0.06 -0.04 3.95 3.75 2k7rA11 SER 64 HB3 -0.06 -0.02 0.10 -0.04 3.93 3.90 2k7rA11 LYS 65 H -0.14 0.11 0.25 -0.55 8.42 8.08 2k7rA11 LYS 65 HA -0.20 0.16 0.60 -0.75 4.32 4.13 2k7rA11 LYS 65 HB2 -0.16 0.09 0.18 -0.04 1.87 1.95 2k7rA11 LYS 65 HB3 -0.07 -0.08 0.07 -0.04 1.79 1.67 2k7rA11 LYS 65 HG2 -0.17 0.07 0.09 -0.04 1.46 1.40 2k7rA11 LYS 65 HG3 -0.04 -0.08 0.05 -0.04 1.46 1.35 2k7rA11 LYS 65 HD2 0.09 -0.05 -0.08 -0.04 1.69 1.61 2k7rA11 LYS 65 HD3 0.09 0.06 0.14 -0.04 1.68 1.94 2k7rA11 LYS 65 HE2 0.25 -0.01 0.02 -0.04 2.99 3.20 2k7rA11 LYS 65 HE3 0.20 0.05 0.04 -0.04 2.99 3.25 2k7rA11 ASN 66 H -0.14 -0.07 -0.07 -0.55 8.53 7.70 2k7rA11 ASN 66 HA -0.41 0.18 0.59 -0.75 4.76 4.36 2k7rA11 ASN 66 HB2 -0.04 -0.09 0.14 -0.04 2.88 2.84 2k7rA11 ASN 66 HB3 -0.04 0.04 0.06 -0.04 2.79 2.81 2k7rA11 ASN 66 HD21 -0.02 0.03 -0.07 -0.04 7.03 6.93 2k7rA11 ASN 66 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.56 2k7rA11 CYS 67 H -0.08 0.24 0.14 -0.55 8.50 8.26 2k7rA11 CYS 67 HA -0.07 0.13 0.49 -0.75 4.58 4.37 2k7rA11 CYS 67 HB2 0.03 -0.12 0.21 -0.04 2.97 3.05 2k7rA11 CYS 67 HB3 -0.16 0.40 -0.24 -0.04 2.97 2.92 2k7rA11 SER 68 H 0.03 0.20 0.19 -0.55 8.46 8.34 2k7rA11 SER 68 HA 0.02 0.17 0.39 -0.75 4.49 4.31 2k7rA11 SER 68 HB2 0.01 -0.04 0.20 -0.04 3.95 4.08 2k7rA11 SER 68 HB3 0.05 -0.02 0.13 -0.04 3.93 4.04 2k7rA11 TYR 69 H 0.17 -0.05 -0.25 -0.55 8.29 7.62 2k7rA11 TYR 69 HA -0.01 0.14 0.41 -0.75 4.56 4.35 2k7rA11 TYR 69 HB2 -0.02 -0.14 0.10 -0.04 3.06 2.96 2k7rA11 TYR 69 HB3 0.02 0.03 -0.08 -0.04 2.98 2.90 2k7rA11 TYR 69 HD2 -0.02 -0.04 -0.04 -0.04 7.15 7.01 2k7rA11 TYR 69 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.77 2k7rA11 CYS 70 H 0.10 0.26 -0.50 -0.55 8.50 7.82 2k7rA11 CYS 70 HA 0.02 0.22 0.73 -0.75 4.58 4.79 2k7rA11 CYS 70 HB2 0.09 0.01 0.13 -0.04 2.97 3.16 2k7rA11 CYS 70 HB3 0.15 -0.03 -0.11 -0.04 2.97 2.94 2k7rA11 SER 71 H 0.02 0.16 0.03 -0.55 8.46 8.13 2k7rA11 SER 71 HA 0.01 0.20 0.98 -0.75 4.49 4.91 2k7rA11 SER 71 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.88 2k7rA11 SER 71 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 2k7rA11 GLU 72 H -0.01 0.18 0.05 -0.55 8.60 8.28 2k7rA11 GLU 72 HA -0.02 0.17 0.50 -0.75 4.29 4.19 2k7rA11 GLU 72 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2k7rA11 GLU 72 HB3 -0.01 -0.01 0.21 -0.04 1.99 2.14 2k7rA11 GLU 72 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 2k7rA11 GLU 72 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.34 2k7rA11 ASP 73 H -0.01 0.77 -0.40 -0.55 8.40 8.21 2k7rA11 ASP 73 HA -0.01 0.07 0.54 -0.75 4.63 4.47 2k7rA11 ASP 73 HB2 -0.01 0.14 -0.10 -0.04 2.71 2.70 2k7rA11 ASP 73 HB3 -0.01 -0.03 -0.12 -0.04 2.70 2.49 2k7rA11 GLU 74 H -0.01 0.19 0.11 -0.55 8.60 8.35 2k7rA11 GLU 74 HA -0.00 0.20 0.81 -0.75 4.29 4.55 2k7rA11 GLU 74 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2k7rA11 GLU 74 HB3 -0.00 0.04 0.17 -0.04 1.99 2.15 2k7rA11 GLU 74 HG2 -0.01 0.07 -0.07 -0.04 2.34 2.30 2k7rA11 GLU 74 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.17 2k7rA11 ASN 75 H -0.01 0.02 -0.19 -0.55 8.53 7.81 2k7rA11 ASN 75 HA -0.01 0.23 0.72 -0.75 4.76 4.95 2k7rA11 ASN 75 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 2k7rA11 ASN 75 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 2k7rA11 ASN 75 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.00 2k7rA11 ASN 75 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2k7rA11 CYS 76 H -0.01 0.45 -0.65 -0.55 8.50 7.75 2k7rA11 CYS 76 HA -0.02 0.03 0.38 -0.75 4.58 4.22 2k7rA11 CYS 76 HB2 -0.00 0.09 0.01 -0.04 2.97 3.03 2k7rA11 CYS 76 HB3 -0.00 0.11 0.10 -0.04 2.97 3.14 2k7rA11 ASN 77 H -0.02 0.12 0.19 -0.55 8.53 8.27 2k7rA11 ASN 77 HA -0.01 0.17 0.50 -0.75 4.76 4.66 2k7rA11 ASN 77 HB2 -0.02 0.05 0.10 -0.04 2.88 2.96 2k7rA11 ASN 77 HB3 -0.03 -0.06 0.11 -0.04 2.79 2.77 2k7rA11 ASN 77 HD21 -0.02 0.01 0.03 -0.04 7.03 7.02 2k7rA11 ASN 77 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.70 2k7rA11 ASN 78 H -0.02 -0.10 -0.20 -0.55 8.53 7.67 2k7rA11 ASN 78 HA 0.00 0.02 0.32 -0.75 4.76 4.35 2k7rA11 ASN 78 HB2 -0.02 0.08 0.09 -0.04 2.88 2.98 2k7rA11 ASN 78 HB3 -0.01 -0.13 -0.01 -0.04 2.79 2.60 2k7rA11 ASN 78 HD21 0.01 -0.33 -0.03 -0.04 7.03 6.64 2k7rA11 ASN 78 HD22 0.08 0.45 -0.17 -0.04 7.74 8.05 2k7rA11 LEU 79 H -0.00 0.09 0.14 -0.55 8.37 8.05 2k7rA11 LEU 79 HA -0.04 0.19 0.58 -0.75 4.35 4.33 2k7rA11 LEU 79 HB2 -0.09 -0.08 0.15 -0.04 1.64 1.58 2k7rA11 LEU 79 HB3 -0.07 0.01 0.03 -0.04 1.64 1.57 2k7rA11 LEU 79 HG -0.00 0.01 0.09 -0.04 1.64 1.70 2k7rA11 LEU 79 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2k7rA11 LEU 79 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.85 2k7rA11 LEU 80 H -0.30 0.09 -0.02 -0.55 8.37 7.58 2k7rA11 LEU 80 HA -0.15 0.17 0.62 -0.75 4.35 4.23 2k7rA11 LEU 80 HB2 -1.71 -0.00 0.07 -0.04 1.64 -0.05 2k7rA11 LEU 80 HB3 -0.47 0.01 -0.01 -0.04 1.64 1.12 2k7rA11 LEU 80 HG -0.95 0.01 -0.06 -0.04 1.64 0.61 2k7rA11 LEU 80 HD13 -0.29 0.02 -0.06 -0.04 0.93 0.56 2k7rA11 LEU 80 HD23 -0.46 -0.02 -0.09 -0.04 0.89 0.28 2k7rA11 GLU 81 H -0.02 0.44 0.02 -0.55 8.60 8.49 2k7rA11 GLU 81 HA 0.02 0.01 0.44 -0.75 4.29 4.00 2k7rA11 GLU 81 HB2 -0.00 0.18 0.01 -0.04 2.09 2.24 2k7rA11 GLU 81 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 2k7rA11 GLU 81 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 2k7rA11 GLU 81 HG3 0.05 0.05 -0.12 -0.04 2.34 2.28 2k7rA11 GLY 82 H 0.00 0.02 0.19 -0.55 8.43 8.10 2k7rA11 GLY 82 HA2 -0.34 -0.04 0.37 -0.51 4.01 3.49 2k7rA11 GLY 82 HA3 -0.53 0.23 0.82 -0.51 4.01 4.01 2k7rA11 TYR 83 H 0.06 0.28 -0.15 -0.55 8.29 7.93 2k7rA11 TYR 83 HA 0.03 0.10 0.92 -0.75 4.56 4.86 2k7rA11 TYR 83 HB2 0.02 0.13 -0.10 -0.04 3.06 3.06 2k7rA11 TYR 83 HB3 0.17 -0.02 -0.12 -0.04 2.98 2.97 2k7rA11 TYR 83 HD2 -0.06 -0.04 -0.63 -0.04 7.15 6.38 2k7rA11 TYR 83 HE2 -0.05 -0.00 -0.13 -0.04 6.85 6.63 2k7rA11 HIS 84 H -0.08 0.63 0.28 -0.55 8.41 8.69 2k7rA11 HIS 84 HA -0.02 0.25 0.69 -0.75 4.63 4.80 2k7rA11 HIS 84 HB2 -0.79 -0.09 0.03 -0.04 3.26 2.38 2k7rA11 HIS 84 HB3 -0.19 0.17 0.11 -0.04 3.20 3.25 2k7rA11 HIS 84 HD2 0.08 0.01 0.06 -0.04 6.97 7.08 2k7rA11 HIS 84 HE1 0.06 -0.14 -0.14 -0.04 7.75 7.48 2k7rA11 PRO 85 HA -0.96 0.22 0.55 -0.51 4.44 3.75 2k7rA11 PRO 85 HB2 0.21 -0.02 -0.06 -0.04 2.28 2.37 2k7rA11 PRO 85 HB3 -0.38 -0.02 0.06 -0.04 2.02 1.64 2k7rA11 PRO 85 HG2 -0.05 -0.03 0.11 -0.04 2.03 2.02 2k7rA11 PRO 85 HG3 -0.15 0.13 0.02 -0.04 2.03 1.99 2k7rA11 PRO 85 HD2 -0.08 0.24 0.32 -0.04 3.68 4.11 2k7rA11 PRO 85 HD3 -0.03 0.13 0.18 -0.04 3.65 3.89 2k7rA11 LYS 86 H -0.26 0.73 0.31 -0.55 8.42 8.64 2k7rA11 LYS 86 HA 0.02 0.14 0.81 -0.75 4.32 4.53 2k7rA11 LYS 86 HB2 0.49 0.05 -0.19 -0.04 1.87 2.18 2k7rA11 LYS 86 HB3 0.06 -0.12 -0.12 -0.04 1.79 1.56 2k7rA11 LYS 86 HG2 -0.08 0.16 -0.18 -0.04 1.46 1.32 2k7rA11 LYS 86 HG3 0.05 0.01 -0.00 -0.04 1.46 1.48 2k7rA11 LYS 86 HD2 0.02 -0.08 -0.20 -0.04 1.69 1.38 2k7rA11 LYS 86 HD3 0.00 0.03 -0.09 -0.04 1.68 1.58 2k7rA11 LYS 86 HE2 0.29 -0.02 -0.16 -0.04 2.99 3.06 2k7rA11 LYS 86 HE3 0.04 -0.02 -0.10 -0.04 2.99 2.87 2k7rA11 LEU 87 H -0.41 0.15 0.10 -0.55 8.37 7.66 2k7rA11 LEU 87 HA -0.53 0.35 0.86 -0.75 4.35 4.28 2k7rA11 LEU 87 HB2 -1.14 -0.03 0.11 -0.04 1.64 0.53 2k7rA11 LEU 87 HB3 -1.36 0.01 -0.02 -0.04 1.64 0.23 2k7rA11 LEU 87 HG -1.24 -0.03 -0.07 -0.04 1.64 0.27 2k7rA11 LEU 87 HD13 -0.38 0.00 -0.07 -0.04 0.93 0.44 2k7rA11 LEU 87 HD23 -0.67 0.02 -0.15 -0.04 0.89 0.05 2k7rA11 VAL 88 H -0.34 0.64 0.31 -0.55 8.24 8.30 2k7rA11 VAL 88 HA 0.00 0.18 0.82 -0.75 4.13 4.38 2k7rA11 VAL 88 HB 0.01 0.04 -0.06 -0.04 2.12 2.07 2k7rA11 VAL 88 HG13 -0.03 0.01 -0.27 -0.04 0.97 0.63 2k7rA11 VAL 88 HG23 -0.06 0.00 -0.21 -0.04 0.95 0.64 2k7rA11 VAL 89 H 0.20 0.19 0.10 -0.55 8.24 8.18 2k7rA11 VAL 89 HA 0.15 0.14 0.85 -0.75 4.13 4.52 2k7rA11 VAL 89 HB 0.23 0.01 -0.04 -0.04 2.12 2.28 2k7rA11 VAL 89 HG13 0.07 -0.01 0.09 -0.04 0.97 1.09 2k7rA11 VAL 89 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.70 2k7rA11 ASN 90 H 0.05 0.70 0.17 -0.55 8.53 8.90 2k7rA11 ASN 90 HA 0.02 0.14 0.91 -0.75 4.76 5.08 2k7rA11 ASN 90 HB2 0.01 0.10 0.14 -0.04 2.88 3.08 2k7rA11 ASN 90 HB3 0.01 -0.03 0.04 -0.04 2.79 2.76 2k7rA11 ASN 90 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.89 2k7rA11 ASN 90 HD22 -0.00 -0.01 -0.14 -0.04 7.74 7.55 2k7rA11 GLY 91 H 0.02 0.21 -0.01 -0.55 8.43 8.10 2k7rA11 GLY 91 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 2k7rA11 GLY 91 HA3 0.01 0.02 0.50 -0.51 4.01 4.03 2k7rA11 ARG 92 H 0.01 0.18 0.24 -0.55 8.46 8.34 2k7rA11 ARG 92 HA 0.02 0.22 0.83 -0.75 4.34 4.65 2k7rA11 ARG 92 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 2k7rA11 ARG 92 HB3 0.01 -0.04 0.17 -0.04 1.80 1.90 2k7rA11 ARG 92 HG2 0.01 -0.03 -0.20 -0.04 1.67 1.40 2k7rA11 ARG 92 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2k7rA11 ARG 92 HD2 0.01 -0.10 0.02 -0.04 3.22 3.11 2k7rA11 ARG 92 HD3 0.01 0.07 0.08 -0.04 3.22 3.35 2k7rA11 SER 93 H 0.02 0.52 -0.12 -0.55 8.46 8.34 2k7rA11 SER 93 HA 0.03 0.17 0.94 -0.75 4.49 4.87 2k7rA11 SER 93 HB2 0.02 0.05 -0.04 -0.04 3.95 3.94 2k7rA11 SER 93 HB3 0.02 -0.00 -0.05 -0.04 3.93 3.85 2k7rA11 ILE 94 H 0.03 0.19 0.12 -0.55 8.25 8.04 2k7rA11 ILE 94 HA 0.04 0.18 0.95 -0.75 4.18 4.61 2k7rA11 ILE 94 HB 0.03 -0.02 0.13 -0.04 1.89 2.00 2k7rA11 ILE 94 HG12 0.24 0.01 -0.16 -0.04 1.49 1.54 2k7rA11 ILE 94 HG13 0.09 -0.06 -0.19 -0.04 1.21 1.00 2k7rA11 ILE 94 HG23 -0.08 0.02 -0.14 -0.04 0.93 0.69 2k7rA11 ILE 94 HD13 0.16 0.00 -0.17 -0.04 0.88 0.84 2k7rA11 ASP 95 H -0.07 0.78 0.40 -0.55 8.40 8.96 2k7rA11 ASP 95 HA -0.04 0.19 0.83 -0.75 4.63 4.85 2k7rA11 ASP 95 HB2 -0.02 0.04 -0.09 -0.04 2.71 2.60 2k7rA11 ASP 95 HB3 -0.04 -0.01 -0.11 -0.04 2.70 2.50 2k7rA11 ILE 96 H -0.05 0.17 0.10 -0.55 8.25 7.93 2k7rA11 ILE 96 HA -0.19 0.40 1.08 -0.75 4.18 4.72 2k7rA11 ILE 96 HB -0.03 -0.04 0.16 -0.04 1.89 1.94 2k7rA11 ILE 96 HG12 -0.14 0.06 -0.24 -0.04 1.49 1.12 2k7rA11 ILE 96 HG13 -0.07 -0.15 -0.39 -0.04 1.21 0.56 2k7rA11 ILE 96 HG23 -0.15 0.02 -0.10 -0.04 0.93 0.65 2k7rA11 ILE 96 HD13 0.05 0.08 -0.04 -0.04 0.88 0.93 2k7rA11 GLU 97 H -0.14 0.63 0.25 -0.55 8.60 8.79 2k7rA11 GLU 97 HA 0.01 0.17 0.84 -0.75 4.29 4.55 2k7rA11 GLU 97 HB2 -0.02 0.03 -0.03 -0.04 2.09 2.03 2k7rA11 GLU 97 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 2k7rA11 GLU 97 HG2 -0.04 -0.06 -0.19 -0.04 2.34 2.01 2k7rA11 GLU 97 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.24 2k7rA11 TYR 98 H 0.07 0.18 0.13 -0.55 8.29 8.12 2k7rA11 TYR 98 HA -0.10 0.40 0.95 -0.75 4.56 5.06 2k7rA11 TYR 98 HB2 -0.26 -0.06 0.01 -0.04 3.06 2.71 2k7rA11 TYR 98 HB3 -0.24 0.01 -0.14 -0.04 2.98 2.57 2k7rA11 TYR 98 HD2 -0.04 -0.03 -0.35 -0.04 7.15 6.69 2k7rA11 TYR 98 HE2 -0.03 0.06 -0.14 -0.04 6.85 6.70 2k7rA11 TYR 99 H -0.32 0.63 0.24 -0.55 8.29 8.29 2k7rA11 TYR 99 HA 0.15 0.16 0.94 -0.75 4.56 5.06 2k7rA11 TYR 99 HB2 0.06 0.04 0.03 -0.04 3.06 3.14 2k7rA11 TYR 99 HB3 0.05 -0.02 -0.04 -0.04 2.98 2.93 2k7rA11 TYR 99 HD2 -0.00 0.06 -0.27 -0.04 7.15 6.89 2k7rA11 TYR 99 HE2 -0.06 0.01 -0.14 -0.04 6.85 6.62 2k7rA11 GLU 100 H 0.28 0.11 0.10 -0.55 8.60 8.55 2k7rA11 GLU 100 HA -0.03 0.12 0.45 -0.75 4.29 4.07 2k7rA11 GLU 100 HB2 0.07 -0.04 0.09 -0.04 2.09 2.18 2k7rA11 GLU 100 HB3 -0.09 0.09 0.02 -0.04 1.99 1.97 2k7rA11 GLU 100 HG2 -0.06 0.04 -0.03 -0.04 2.34 2.24 2k7rA11 GLU 100 HG3 0.22 -0.04 0.05 -0.04 2.34 2.52 2k7rA11 CYS 101 H -0.13 0.72 0.41 -0.55 8.50 8.96 2k7rA11 CYS 101 HA -0.25 0.10 0.35 -0.75 4.58 4.02 2k7rA11 CYS 101 HB2 0.08 0.00 -0.17 -0.04 2.97 2.84 2k7rA11 CYS 101 HB3 -0.01 -0.00 0.08 -0.04 2.97 3.00 2k7rA11 PRO 102 HA 0.01 0.10 0.29 -0.51 4.44 4.34 2k7rA11 PRO 102 HB2 0.00 0.05 0.02 -0.04 2.28 2.30 2k7rA11 PRO 102 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 2k7rA11 PRO 102 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 2k7rA11 PRO 102 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2k7rA11 PRO 102 HD2 -0.35 0.04 0.17 -0.04 3.68 3.49 2k7rA11 PRO 102 HD3 0.00 0.23 0.16 -0.04 3.65 4.00 2k7rA11 VAL 103 H 0.04 0.04 -0.65 -0.55 8.24 7.13 2k7rA11 VAL 103 HA 0.04 0.13 0.38 -0.75 4.13 3.93 2k7rA11 VAL 103 HB 0.08 -0.06 0.01 -0.04 2.12 2.11 2k7rA11 VAL 103 HG13 0.19 0.05 -0.22 -0.04 0.97 0.96 2k7rA11 VAL 103 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 2k7rA11 LYS 104 H 0.06 0.48 -0.32 -0.55 8.42 8.08 2k7rA11 LYS 104 HA 0.11 0.04 0.39 -0.75 4.32 4.11 2k7rA11 LYS 104 HB2 0.01 0.08 -0.03 -0.04 1.87 1.88 2k7rA11 LYS 104 HB3 0.02 -0.06 0.03 -0.04 1.79 1.73 2k7rA11 LYS 104 HG2 0.11 -0.04 0.02 -0.04 1.46 1.50 2k7rA11 LYS 104 HG3 -0.04 0.12 0.05 -0.04 1.46 1.56 2k7rA11 LYS 104 HD2 -0.14 -0.01 -0.01 -0.04 1.69 1.49 2k7rA11 LYS 104 HD3 -0.11 -0.04 0.01 -0.04 1.68 1.51 2k7rA11 LYS 104 HE2 -0.73 -0.03 0.04 -0.04 2.99 2.22 2k7rA11 LYS 104 HE3 -0.54 0.10 0.11 -0.04 2.99 2.62 2k7rA11 ARG 105 H 0.03 0.31 -0.57 -0.55 8.46 7.68 2k7rA11 ARG 105 HA 0.02 0.00 0.57 -0.75 4.34 4.17 2k7rA11 ARG 105 HB2 0.01 -0.09 0.09 -0.04 1.90 1.87 2k7rA11 ARG 105 HB3 0.01 0.16 0.24 -0.04 1.80 2.17 2k7rA11 ARG 105 HG2 0.01 0.06 -0.09 -0.04 1.67 1.60 2k7rA11 ARG 105 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 2k7rA11 ARG 105 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 2k7rA11 ARG 105 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 2k7rA11 LYS 106 H 0.02 0.21 0.12 -0.55 8.42 8.21 2k7rA11 LYS 106 HA 0.01 0.21 0.41 -0.75 4.32 4.20 2k7rA11 LYS 106 HB2 0.01 -0.03 0.10 -0.04 1.87 1.90 2k7rA11 LYS 106 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2k7rA11 LYS 106 HG2 0.03 0.25 -0.04 -0.04 1.46 1.66 2k7rA11 LYS 106 HG3 0.02 -0.07 0.01 -0.04 1.46 1.38 2k7rA11 LYS 106 HD2 0.02 0.13 -0.28 -0.04 1.69 1.51 2k7rA11 LYS 106 HD3 0.03 0.01 -0.04 -0.04 1.68 1.63 2k7rA11 LYS 106 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2k7rA11 LYS 106 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93