============================================================================= 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 -14.158 9.165 4.031 -99.200 -91.000 PHE 37 1.000 -12.934 21.986 -15.426 -99.200 -91.000 TYR 58 0.840 -22.500 14.034 -6.141 -99.200 -91.000 TYR 60 0.840 -20.917 20.799 -14.361 -99.200 -91.000 TYR 69 0.840 -33.213 30.880 -25.252 -99.200 -91.000 TYR 83 0.840 -26.284 33.574 -19.359 -99.200 -91.000 HIS 84 0.900 -26.312 24.790 -21.212 -99.200 -91.000 TYR 98 0.840 -25.054 28.894 -14.543 -99.200 -91.000 TYR 99 0.840 -21.260 27.053 -21.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7rA20 MET 1 HA 0.00 -0.03 0.14 -0.75 4.52 3.88 2k7rA20 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.14 2k7rA20 MET 1 HB3 0.00 -0.03 -0.04 -0.04 2.03 1.93 2k7rA20 MET 1 HG2 0.00 -0.01 -0.06 -0.04 2.63 2.52 2k7rA20 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 2k7rA20 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2k7rA20 GLU 2 H 0.00 0.19 0.07 -0.55 8.60 8.31 2k7rA20 GLU 2 HA 0.00 0.10 0.59 -0.75 4.29 4.23 2k7rA20 GLU 2 HB2 0.00 0.02 0.00 -0.04 2.09 2.08 2k7rA20 GLU 2 HB3 0.00 -0.03 0.07 -0.04 1.99 2.00 2k7rA20 GLU 2 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.19 2k7rA20 GLU 2 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.23 2k7rA20 PRO 3 HA 0.00 0.07 0.31 -0.51 4.44 4.32 2k7rA20 PRO 3 HB2 0.00 -0.02 0.12 -0.04 2.28 2.34 2k7rA20 PRO 3 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2k7rA20 PRO 3 HG2 0.00 0.00 0.16 -0.04 2.03 2.16 2k7rA20 PRO 3 HG3 0.00 0.03 0.11 -0.04 2.03 2.14 2k7rA20 PRO 3 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 2k7rA20 PRO 3 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 2k7rA20 ILE 4 H 0.00 0.29 0.20 -0.55 8.25 8.19 2k7rA20 ILE 4 HA 0.00 0.13 0.74 -0.75 4.18 4.29 2k7rA20 ILE 4 HB 0.00 -0.01 0.23 -0.04 1.89 2.07 2k7rA20 ILE 4 HG12 0.00 0.29 0.05 -0.04 1.49 1.79 2k7rA20 ILE 4 HG13 0.00 -0.02 0.03 -0.04 1.21 1.18 2k7rA20 ILE 4 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.87 2k7rA20 ILE 4 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 2k7rA20 GLY 5 H 0.00 0.48 -0.14 -0.55 8.43 8.23 2k7rA20 GLY 5 HA2 0.00 0.12 0.94 -0.51 4.01 4.56 2k7rA20 GLY 5 HA3 0.00 0.04 0.20 -0.51 4.01 3.74 2k7rA20 ARG 6 H 0.00 0.20 0.14 -0.55 8.46 8.24 2k7rA20 ARG 6 HA 0.00 0.24 0.88 -0.75 4.34 4.71 2k7rA20 ARG 6 HB2 0.00 0.07 0.21 -0.04 1.90 2.14 2k7rA20 ARG 6 HB3 0.00 0.06 0.00 -0.04 1.80 1.82 2k7rA20 ARG 6 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 2k7rA20 ARG 6 HG3 0.00 0.02 -0.12 -0.04 1.67 1.53 2k7rA20 ARG 6 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2k7rA20 ARG 6 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 2k7rA20 SER 7 H 0.00 0.05 0.07 -0.55 8.46 8.04 2k7rA20 SER 7 HA 0.00 0.18 0.42 -0.75 4.49 4.34 2k7rA20 SER 7 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 2k7rA20 SER 7 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 2k7rA20 LEU 8 H 0.00 0.04 -0.83 -0.55 8.37 7.03 2k7rA20 LEU 8 HA 0.00 0.10 0.34 -0.75 4.35 4.04 2k7rA20 LEU 8 HB2 0.00 -0.02 -0.04 -0.04 1.64 1.54 2k7rA20 LEU 8 HB3 0.00 0.03 -0.08 -0.04 1.64 1.55 2k7rA20 LEU 8 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 2k7rA20 LEU 8 HD13 0.00 0.01 -0.23 -0.04 0.93 0.67 2k7rA20 LEU 8 HD23 0.00 0.01 -0.04 -0.04 0.89 0.83 2k7rA20 GLN 9 H 0.00 0.06 -0.22 -0.55 8.47 7.76 2k7rA20 GLN 9 HA 0.00 0.24 0.84 -0.75 4.36 4.69 2k7rA20 GLN 9 HB2 0.00 -0.09 -0.05 -0.04 2.15 1.98 2k7rA20 GLN 9 HB3 0.00 0.02 -0.10 -0.04 2.02 1.90 2k7rA20 GLN 9 HG2 0.00 -0.09 -0.38 -0.04 2.40 1.89 2k7rA20 GLN 9 HG3 0.00 -0.02 -0.13 -0.04 2.39 2.20 2k7rA20 GLN 9 HE21 0.00 -0.07 -0.15 -0.04 6.97 6.71 2k7rA20 GLN 9 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2k7rA20 GLY 10 H 0.00 0.12 -0.01 -0.55 8.43 8.00 2k7rA20 GLY 10 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 2k7rA20 GLY 10 HA3 0.00 0.14 0.73 -0.51 4.01 4.37 2k7rA20 VAL 11 H 0.00 0.21 -0.03 -0.55 8.24 7.87 2k7rA20 VAL 11 HA 0.00 0.22 0.95 -0.75 4.13 4.55 2k7rA20 VAL 11 HB 0.00 -0.01 0.20 -0.04 2.12 2.27 2k7rA20 VAL 11 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 2k7rA20 VAL 11 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 2k7rA20 THR 12 H 0.00 0.46 0.10 -0.55 8.28 8.30 2k7rA20 THR 12 HA 0.01 0.05 0.38 -0.75 4.39 4.07 2k7rA20 THR 12 HB 0.00 0.15 -0.13 -0.04 4.32 4.30 2k7rA20 THR 12 HG23 0.00 -0.02 -0.22 -0.04 1.22 0.95 2k7rA20 GLY 13 H 0.01 0.09 0.06 -0.55 8.43 8.04 2k7rA20 GLY 13 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 2k7rA20 GLY 13 HA3 0.01 0.15 0.52 -0.51 4.01 4.18 2k7rA20 ARG 14 H 0.01 0.08 -0.01 -0.55 8.46 7.99 2k7rA20 ARG 14 HA 0.01 0.26 0.72 -0.75 4.34 4.57 2k7rA20 ARG 14 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 2k7rA20 ARG 14 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2k7rA20 ARG 14 HG2 0.01 -0.10 -0.59 -0.04 1.67 0.95 2k7rA20 ARG 14 HG3 0.01 -0.00 -0.11 -0.04 1.67 1.52 2k7rA20 ARG 14 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 2k7rA20 ARG 14 HD3 0.01 0.40 0.14 -0.04 3.22 3.72 2k7rA20 PRO 15 HA 0.05 0.13 0.78 -0.51 4.44 4.88 2k7rA20 PRO 15 HB2 0.11 -0.14 0.14 -0.04 2.28 2.36 2k7rA20 PRO 15 HB3 0.06 0.10 0.12 -0.04 2.02 2.26 2k7rA20 PRO 15 HG2 0.04 -0.01 0.14 -0.04 2.03 2.16 2k7rA20 PRO 15 HG3 0.04 0.11 0.06 -0.04 2.03 2.20 2k7rA20 PRO 15 HD2 0.02 0.23 -0.03 -0.04 3.68 3.86 2k7rA20 PRO 15 HD3 0.02 0.03 -0.17 -0.04 3.65 3.50 2k7rA20 ASP 16 H 0.05 0.32 0.18 -0.55 8.40 8.40 2k7rA20 ASP 16 HA 0.02 0.11 0.30 -0.75 4.63 4.31 2k7rA20 ASP 16 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 2k7rA20 ASP 16 HB3 0.03 0.09 0.12 -0.04 2.70 2.90 2k7rA20 PHE 17 H 0.18 0.06 -0.30 -0.55 8.34 7.72 2k7rA20 PHE 17 HA -0.01 0.11 0.45 -0.75 4.62 4.41 2k7rA20 PHE 17 HB2 -0.01 0.05 0.10 -0.04 3.15 3.25 2k7rA20 PHE 17 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.04 2k7rA20 PHE 17 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 2k7rA20 PHE 17 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.34 2k7rA20 PHE 17 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 2k7rA20 GLN 18 H 0.10 0.21 -0.17 -0.55 8.47 8.06 2k7rA20 GLN 18 HA -0.30 0.05 0.39 -0.75 4.36 3.75 2k7rA20 GLN 18 HB2 -0.03 0.03 0.08 -0.04 2.15 2.18 2k7rA20 GLN 18 HB3 0.07 -0.04 0.11 -0.04 2.02 2.12 2k7rA20 GLN 18 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 2k7rA20 GLN 18 HG3 -0.00 0.13 0.02 -0.04 2.39 2.49 2k7rA20 GLN 18 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 2k7rA20 GLN 18 HE22 -0.02 0.03 -0.07 -0.04 7.69 7.59 2k7rA20 LYS 19 H -0.04 0.22 -0.38 -0.55 8.42 7.66 2k7rA20 LYS 19 HA -0.05 0.07 0.33 -0.75 4.32 3.91 2k7rA20 LYS 19 HB2 -0.02 0.14 0.18 -0.04 1.87 2.13 2k7rA20 LYS 19 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 2k7rA20 LYS 19 HG2 -0.00 0.21 -0.05 -0.04 1.46 1.58 2k7rA20 LYS 19 HG3 0.00 -0.04 -0.11 -0.04 1.46 1.26 2k7rA20 LYS 19 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.56 2k7rA20 LYS 19 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.59 2k7rA20 LYS 19 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2k7rA20 LYS 19 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2k7rA20 ARG 20 H -0.10 0.54 -0.11 -0.55 8.46 8.23 2k7rA20 ARG 20 HA -0.10 0.07 0.51 -0.75 4.34 4.06 2k7rA20 ARG 20 HB2 -0.15 0.03 0.13 -0.04 1.90 1.86 2k7rA20 ARG 20 HB3 -0.09 -0.01 0.07 -0.04 1.80 1.73 2k7rA20 ARG 20 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.60 2k7rA20 ARG 20 HG3 -0.05 0.45 0.22 -0.04 1.67 2.25 2k7rA20 ARG 20 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2k7rA20 ARG 20 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.10 2k7rA20 LEU 21 H -0.32 0.58 0.02 -0.55 8.37 8.10 2k7rA20 LEU 21 HA -0.25 0.02 0.29 -0.75 4.35 3.65 2k7rA20 LEU 21 HB2 -0.69 0.00 0.12 -0.04 1.64 1.03 2k7rA20 LEU 21 HB3 -0.54 0.00 0.19 -0.04 1.64 1.25 2k7rA20 LEU 21 HG -0.19 0.02 -0.30 -0.04 1.64 1.13 2k7rA20 LEU 21 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 2k7rA20 LEU 21 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.52 2k7rA20 GLU 22 H -0.18 0.68 -0.06 -0.55 8.60 8.49 2k7rA20 GLU 22 HA -0.09 0.03 0.41 -0.75 4.29 3.88 2k7rA20 GLU 22 HB2 -0.07 0.17 0.08 -0.04 2.09 2.23 2k7rA20 GLU 22 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 2k7rA20 GLU 22 HG2 -0.11 -0.05 0.10 -0.04 2.34 2.24 2k7rA20 GLU 22 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.25 2k7rA20 GLN 23 H -0.11 0.33 -0.37 -0.55 8.47 7.78 2k7rA20 GLN 23 HA -0.04 0.03 0.52 -0.75 4.36 4.12 2k7rA20 GLN 23 HB2 -0.05 0.23 0.24 -0.04 2.15 2.53 2k7rA20 GLN 23 HB3 -0.09 0.01 0.24 -0.04 2.02 2.14 2k7rA20 GLN 23 HG2 -0.01 -0.03 -0.16 -0.04 2.40 2.16 2k7rA20 GLN 23 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.35 2k7rA20 GLN 23 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2k7rA20 GLN 23 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 2k7rA20 MET 24 H -0.20 0.68 0.03 -0.55 8.47 8.43 2k7rA20 MET 24 HA -0.24 0.04 0.44 -0.75 4.52 4.00 2k7rA20 MET 24 HB2 -1.22 -0.04 0.03 -0.04 2.15 0.89 2k7rA20 MET 24 HB3 -0.78 -0.00 0.11 -0.04 2.03 1.32 2k7rA20 MET 24 HG2 -0.27 0.30 0.18 -0.04 2.63 2.80 2k7rA20 MET 24 HG3 -0.25 0.03 -0.01 -0.04 2.56 2.28 2k7rA20 MET 24 HE3 -0.24 -0.02 -0.15 -0.04 2.10 1.65 2k7rA20 LYS 25 H -0.13 0.49 -0.23 -0.55 8.42 8.00 2k7rA20 LYS 25 HA -0.02 -0.00 0.35 -0.75 4.32 3.89 2k7rA20 LYS 25 HB2 -0.08 0.11 0.13 -0.04 1.87 1.99 2k7rA20 LYS 25 HB3 -0.06 0.01 0.15 -0.04 1.79 1.85 2k7rA20 LYS 25 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.25 2k7rA20 LYS 25 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.37 2k7rA20 LYS 25 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 2k7rA20 LYS 25 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 2k7rA20 LYS 25 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.91 2k7rA20 LYS 25 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 2k7rA20 GLU 26 H -0.03 0.57 -0.24 -0.55 8.60 8.36 2k7rA20 GLU 26 HA 0.01 0.01 0.41 -0.75 4.29 3.97 2k7rA20 GLU 26 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 2k7rA20 GLU 26 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 2k7rA20 GLU 26 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.18 2k7rA20 GLU 26 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2k7rA20 LYS 27 H 0.04 0.52 -0.19 -0.55 8.42 8.24 2k7rA20 LYS 27 HA 0.06 0.00 0.33 -0.75 4.32 3.96 2k7rA20 LYS 27 HB2 0.21 0.15 0.20 -0.04 1.87 2.40 2k7rA20 LYS 27 HB3 0.17 -0.05 -0.01 -0.04 1.79 1.86 2k7rA20 LYS 27 HG2 0.07 -0.05 0.03 -0.04 1.46 1.47 2k7rA20 LYS 27 HG3 0.07 0.17 0.07 -0.04 1.46 1.73 2k7rA20 LYS 27 HD2 0.11 -0.04 -0.04 -0.04 1.69 1.68 2k7rA20 LYS 27 HD3 0.27 -0.03 -0.06 -0.04 1.68 1.82 2k7rA20 LYS 27 HE2 0.20 0.02 -0.03 -0.04 2.99 3.14 2k7rA20 LYS 27 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 2k7rA20 VAL 28 H 0.11 0.55 -0.23 -0.55 8.24 8.12 2k7rA20 VAL 28 HA 0.13 0.00 0.39 -0.75 4.13 3.90 2k7rA20 VAL 28 HB 0.08 0.14 0.12 -0.04 2.12 2.42 2k7rA20 VAL 28 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.90 2k7rA20 VAL 28 HG23 0.21 0.10 -0.03 -0.04 0.95 1.19 2k7rA20 MET 29 H 0.05 0.49 -0.27 -0.55 8.47 8.19 2k7rA20 MET 29 HA 0.06 0.04 0.43 -0.75 4.52 4.29 2k7rA20 MET 29 HB2 0.03 -0.07 0.15 -0.04 2.15 2.22 2k7rA20 MET 29 HB3 0.03 -0.04 0.07 -0.04 2.03 2.05 2k7rA20 MET 29 HG2 0.03 0.17 0.21 -0.04 2.63 2.99 2k7rA20 MET 29 HG3 0.02 0.02 -0.11 -0.04 2.56 2.45 2k7rA20 MET 29 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.96 2k7rA20 LYS 30 H 0.06 0.25 -0.86 -0.55 8.42 7.32 2k7rA20 LYS 30 HA 0.03 0.14 0.87 -0.75 4.32 4.61 2k7rA20 LYS 30 HB2 0.04 0.15 0.07 -0.04 1.87 2.08 2k7rA20 LYS 30 HB3 0.03 -0.10 0.00 -0.04 1.79 1.68 2k7rA20 LYS 30 HG2 0.02 -0.08 -0.04 -0.04 1.46 1.32 2k7rA20 LYS 30 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 2k7rA20 LYS 30 HD2 0.02 0.12 -0.37 -0.04 1.69 1.42 2k7rA20 LYS 30 HD3 0.02 0.21 -0.17 -0.04 1.68 1.70 2k7rA20 LYS 30 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2k7rA20 LYS 30 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.88 2k7rA20 ASP 31 H 0.06 0.29 0.00 -0.55 8.40 8.20 2k7rA20 ASP 31 HA 0.04 0.07 0.56 -0.75 4.63 4.54 2k7rA20 ASP 31 HB2 0.05 0.17 0.18 -0.04 2.71 3.07 2k7rA20 ASP 31 HB3 0.10 0.01 0.22 -0.04 2.70 2.99 2k7rA20 GLN 32 H 0.04 0.19 0.24 -0.55 8.47 8.41 2k7rA20 GLN 32 HA 0.05 0.15 0.34 -0.75 4.36 4.14 2k7rA20 GLN 32 HB2 0.04 -0.02 0.15 -0.04 2.15 2.28 2k7rA20 GLN 32 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 2k7rA20 GLN 32 HG2 0.03 0.04 0.07 -0.04 2.40 2.49 2k7rA20 GLN 32 HG3 0.03 0.05 0.16 -0.04 2.39 2.59 2k7rA20 GLN 32 HE21 0.02 0.05 0.06 -0.04 6.97 7.06 2k7rA20 GLN 32 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 2k7rA20 ASP 33 H 0.09 0.11 -0.07 -0.55 8.40 7.98 2k7rA20 ASP 33 HA 0.11 0.12 0.48 -0.75 4.63 4.59 2k7rA20 ASP 33 HB2 0.23 0.01 0.06 -0.04 2.71 2.97 2k7rA20 ASP 33 HB3 0.25 0.07 0.02 -0.04 2.70 3.01 2k7rA20 VAL 34 H 0.16 0.06 -0.26 -0.55 8.24 7.66 2k7rA20 VAL 34 HA 0.13 0.03 0.46 -0.75 4.13 4.01 2k7rA20 VAL 34 HB 0.12 0.22 0.16 -0.04 2.12 2.57 2k7rA20 VAL 34 HG13 0.12 0.01 -0.11 -0.04 0.97 0.95 2k7rA20 VAL 34 HG23 0.20 -0.02 0.08 -0.04 0.95 1.17 2k7rA20 GLN 35 H 0.09 0.44 -0.32 -0.55 8.47 8.13 2k7rA20 GLN 35 HA 0.05 0.04 0.37 -0.75 4.36 4.07 2k7rA20 GLN 35 HB2 0.05 0.15 0.11 -0.04 2.15 2.41 2k7rA20 GLN 35 HB3 0.03 -0.05 -0.00 -0.04 2.02 1.96 2k7rA20 GLN 35 HG2 0.06 0.42 0.02 -0.04 2.40 2.86 2k7rA20 GLN 35 HG3 0.04 -0.05 -0.07 -0.04 2.39 2.27 2k7rA20 GLN 35 HE21 0.05 0.01 -0.54 -0.04 6.97 6.44 2k7rA20 GLN 35 HE22 0.04 0.23 -0.17 -0.04 7.69 7.74 2k7rA20 ALA 36 H 0.08 0.39 -0.22 -0.55 8.40 8.10 2k7rA20 ALA 36 HA 0.03 0.01 0.36 -0.75 4.34 3.98 2k7rA20 ALA 36 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 2k7rA20 PHE 37 H 0.18 0.48 -0.28 -0.55 8.34 8.16 2k7rA20 PHE 37 HA -0.04 0.04 0.46 -0.75 4.62 4.33 2k7rA20 PHE 37 HB2 -0.08 -0.02 0.11 -0.04 3.15 3.12 2k7rA20 PHE 37 HB3 -0.05 0.15 0.16 -0.04 3.06 3.28 2k7rA20 PHE 37 HD2 -0.06 0.05 -0.05 -0.04 7.28 7.18 2k7rA20 PHE 37 HE2 -0.05 0.01 -0.20 -0.04 7.38 7.11 2k7rA20 PHE 37 HZ -0.04 -0.07 -0.32 -0.04 7.32 6.85 2k7rA20 LEU 38 H 0.06 0.58 -0.15 -0.55 8.37 8.31 2k7rA20 LEU 38 HA -0.27 -0.02 0.27 -0.75 4.35 3.58 2k7rA20 LEU 38 HB2 0.02 0.15 0.18 -0.04 1.64 1.95 2k7rA20 LEU 38 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 2k7rA20 LEU 38 HG 0.03 0.00 -0.06 -0.04 1.64 1.57 2k7rA20 LEU 38 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2k7rA20 LEU 38 HD23 0.16 0.02 -0.08 -0.04 0.89 0.95 2k7rA20 LYS 39 H -0.05 0.65 -0.12 -0.55 8.42 8.35 2k7rA20 LYS 39 HA -0.06 0.04 0.47 -0.75 4.32 4.02 2k7rA20 LYS 39 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.80 2k7rA20 LYS 39 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.79 2k7rA20 LYS 39 HG2 -0.01 0.18 0.16 -0.04 1.46 1.74 2k7rA20 LYS 39 HG3 -0.03 0.09 -0.00 -0.04 1.46 1.48 2k7rA20 LYS 39 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 2k7rA20 LYS 39 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2k7rA20 LYS 39 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2k7rA20 LYS 39 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2k7rA20 GLU 40 H -0.10 0.38 -0.35 -0.55 8.60 7.98 2k7rA20 GLU 40 HA -0.07 0.04 0.45 -0.75 4.29 3.96 2k7rA20 GLU 40 HB2 -0.06 0.36 0.27 -0.04 2.09 2.62 2k7rA20 GLU 40 HB3 -0.08 -0.04 -0.00 -0.04 1.99 1.82 2k7rA20 GLU 40 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 2k7rA20 GLU 40 HG3 -0.04 -0.05 0.08 -0.04 2.34 2.29 2k7rA20 ASN 41 H -0.30 0.46 -0.30 -0.55 8.53 7.84 2k7rA20 ASN 41 HA -0.16 0.17 0.92 -0.75 4.76 4.94 2k7rA20 ASN 41 HB2 -0.80 0.17 0.08 -0.04 2.88 2.29 2k7rA20 ASN 41 HB3 -0.29 -0.16 0.20 -0.04 2.79 2.50 2k7rA20 ASN 41 HD21 -0.62 0.27 -0.00 -0.04 7.03 6.64 2k7rA20 ASN 41 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.62 2k7rA20 GLU 42 H -0.13 0.34 -0.41 -0.55 8.60 7.85 2k7rA20 GLU 42 HA -0.09 0.07 0.44 -0.75 4.29 3.95 2k7rA20 GLU 42 HB2 -0.05 -0.06 0.09 -0.04 2.09 2.04 2k7rA20 GLU 42 HB3 -0.07 0.10 0.18 -0.04 1.99 2.16 2k7rA20 GLU 42 HG2 -0.06 0.30 0.07 -0.04 2.34 2.60 2k7rA20 GLU 42 HG3 -0.05 -0.05 -0.20 -0.04 2.34 2.00 2k7rA20 GLU 43 H -0.08 0.07 -0.57 -0.55 8.60 7.47 2k7rA20 GLU 43 HA -0.04 0.09 0.42 -0.75 4.29 4.01 2k7rA20 GLU 43 HB2 -0.04 0.01 0.04 -0.04 2.09 2.06 2k7rA20 GLU 43 HB3 -0.05 0.00 0.00 -0.04 1.99 1.90 2k7rA20 GLU 43 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.25 2k7rA20 GLU 43 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.22 2k7rA20 VAL 44 H -0.08 0.34 -0.30 -0.55 8.24 7.65 2k7rA20 VAL 44 HA -0.03 0.18 0.80 -0.75 4.13 4.33 2k7rA20 VAL 44 HB -0.06 0.02 0.05 -0.04 2.12 2.09 2k7rA20 VAL 44 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2k7rA20 VAL 44 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.74 2k7rA20 ILE 45 H -0.09 0.52 0.18 -0.55 8.25 8.31 2k7rA20 ILE 45 HA -0.02 -0.04 0.29 -0.75 4.18 3.66 2k7rA20 ILE 45 HB -0.10 0.07 0.01 -0.04 1.89 1.83 2k7rA20 ILE 45 HG12 -0.07 -0.07 -0.08 -0.04 1.49 1.23 2k7rA20 ILE 45 HG13 -0.22 0.14 0.09 -0.04 1.21 1.18 2k7rA20 ILE 45 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.72 2k7rA20 ILE 45 HD13 -0.55 0.00 -0.14 -0.04 0.88 0.15 2k7rA20 ASP 46 H 0.00 0.07 0.20 -0.55 8.40 8.13 2k7rA20 ASP 46 HA -0.01 0.32 0.87 -0.75 4.63 5.06 2k7rA20 ASP 46 HB2 -0.00 0.24 0.02 -0.04 2.71 2.93 2k7rA20 ASP 46 HB3 0.01 -0.29 0.09 -0.04 2.70 2.47 2k7rA20 GLN 47 H 0.00 0.25 0.17 -0.55 8.47 8.34 2k7rA20 GLN 47 HA 0.01 0.16 0.52 -0.75 4.36 4.30 2k7rA20 GLN 47 HB2 0.01 -0.04 0.15 -0.04 2.15 2.23 2k7rA20 GLN 47 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 2k7rA20 GLN 47 HG2 0.00 0.06 0.04 -0.04 2.40 2.46 2k7rA20 GLN 47 HG3 0.00 0.01 0.10 -0.04 2.39 2.47 2k7rA20 GLN 47 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 2k7rA20 GLN 47 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 2k7rA20 LYS 48 H 0.01 0.12 -0.05 -0.55 8.42 7.94 2k7rA20 LYS 48 HA 0.02 0.10 0.40 -0.75 4.32 4.09 2k7rA20 LYS 48 HB2 0.01 -0.01 0.08 -0.04 1.87 1.92 2k7rA20 LYS 48 HB3 0.01 0.07 0.02 -0.04 1.79 1.86 2k7rA20 LYS 48 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 2k7rA20 LYS 48 HG3 0.01 -0.07 0.08 -0.04 1.46 1.43 2k7rA20 LYS 48 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 2k7rA20 LYS 48 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2k7rA20 LYS 48 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2k7rA20 LYS 48 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 2k7rA20 MET 49 H 0.02 -0.00 -0.35 -0.55 8.47 7.59 2k7rA20 MET 49 HA 0.03 0.27 0.50 -0.75 4.52 4.57 2k7rA20 MET 49 HB2 0.02 -0.01 0.14 -0.04 2.15 2.26 2k7rA20 MET 49 HB3 0.03 0.15 0.13 -0.04 2.03 2.30 2k7rA20 MET 49 HG2 0.07 -0.03 -0.24 -0.04 2.63 2.39 2k7rA20 MET 49 HG3 0.04 0.20 -0.25 -0.04 2.56 2.50 2k7rA20 MET 49 HE3 0.01 0.04 -0.01 -0.04 2.10 2.10 2k7rA20 ILE 50 H 0.03 0.33 -0.38 -0.55 8.25 7.68 2k7rA20 ILE 50 HA 0.05 0.04 0.37 -0.75 4.18 3.90 2k7rA20 ILE 50 HB 0.03 0.16 0.18 -0.04 1.89 2.22 2k7rA20 ILE 50 HG12 0.03 0.23 0.07 -0.04 1.49 1.78 2k7rA20 ILE 50 HG13 0.03 -0.00 -0.02 -0.04 1.21 1.17 2k7rA20 ILE 50 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 2k7rA20 ILE 50 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 2k7rA20 GLU 51 H 0.02 0.49 -0.04 -0.55 8.60 8.53 2k7rA20 GLU 51 HA 0.01 0.04 0.36 -0.75 4.29 3.95 2k7rA20 GLU 51 HB2 0.02 0.05 0.14 -0.04 2.09 2.26 2k7rA20 GLU 51 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2k7rA20 GLU 51 HG2 0.02 0.26 0.07 -0.04 2.34 2.65 2k7rA20 GLU 51 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.25 2k7rA20 LYS 52 H 0.03 0.57 -0.21 -0.55 8.42 8.25 2k7rA20 LYS 52 HA 0.03 0.05 0.57 -0.75 4.32 4.21 2k7rA20 LYS 52 HB2 0.02 0.01 0.13 -0.04 1.87 2.00 2k7rA20 LYS 52 HB3 0.03 0.13 0.21 -0.04 1.79 2.12 2k7rA20 LYS 52 HG2 0.02 -0.04 0.08 -0.04 1.46 1.49 2k7rA20 LYS 52 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 2k7rA20 LYS 52 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 2k7rA20 LYS 52 HD3 0.03 -0.01 -0.49 -0.04 1.68 1.16 2k7rA20 LYS 52 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 2k7rA20 LYS 52 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 2k7rA20 SER 53 H 0.03 0.58 -0.11 -0.55 8.46 8.42 2k7rA20 SER 53 HA 0.03 0.07 0.58 -0.75 4.49 4.42 2k7rA20 SER 53 HB2 0.05 0.12 0.16 -0.04 3.95 4.23 2k7rA20 SER 53 HB3 0.02 -0.00 0.27 -0.04 3.93 4.18 2k7rA20 LEU 54 H 0.03 0.28 -0.81 -0.55 8.37 7.32 2k7rA20 LEU 54 HA 0.05 0.05 0.38 -0.75 4.35 4.08 2k7rA20 LEU 54 HB2 0.01 0.29 0.11 -0.04 1.64 2.01 2k7rA20 LEU 54 HB3 -0.01 -0.05 -0.07 -0.04 1.64 1.47 2k7rA20 LEU 54 HG 0.02 0.10 -0.05 -0.04 1.64 1.67 2k7rA20 LEU 54 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 2k7rA20 LEU 54 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.77 2k7rA20 ASN 55 H 0.04 0.26 -0.19 -0.55 8.53 8.09 2k7rA20 ASN 55 HA 0.09 0.07 0.44 -0.75 4.76 4.60 2k7rA20 ASN 55 HB2 0.05 0.02 0.00 -0.04 2.88 2.91 2k7rA20 ASN 55 HB3 0.04 0.02 0.10 -0.04 2.79 2.91 2k7rA20 ASN 55 HD21 0.03 -0.04 0.07 -0.04 7.03 7.05 2k7rA20 ASN 55 HD22 0.03 0.08 0.11 -0.04 7.74 7.92 2k7rA20 LYS 56 H 0.05 0.13 -0.22 -0.55 8.42 7.81 2k7rA20 LYS 56 HA 0.05 0.04 0.40 -0.75 4.32 4.06 2k7rA20 LYS 56 HB2 0.01 0.10 0.18 -0.04 1.87 2.12 2k7rA20 LYS 56 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.67 2k7rA20 LYS 56 HG2 0.03 -0.12 0.12 -0.04 1.46 1.45 2k7rA20 LYS 56 HG3 0.01 0.33 0.20 -0.04 1.46 1.96 2k7rA20 LYS 56 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.63 2k7rA20 LYS 56 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2k7rA20 LYS 56 HE2 0.01 0.04 0.16 -0.04 2.99 3.16 2k7rA20 LYS 56 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2k7rA20 LEU 57 H 0.05 0.76 -0.02 -0.55 8.37 8.62 2k7rA20 LEU 57 HA 0.02 0.01 0.31 -0.75 4.35 3.95 2k7rA20 LEU 57 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 2k7rA20 LEU 57 HB3 0.09 -0.03 0.02 -0.04 1.64 1.67 2k7rA20 LEU 57 HG 0.03 0.24 0.03 -0.04 1.64 1.90 2k7rA20 LEU 57 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.88 2k7rA20 LEU 57 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.67 2k7rA20 TYR 58 H 0.19 0.52 -0.30 -0.55 8.29 8.15 2k7rA20 TYR 58 HA 0.04 0.04 0.47 -0.75 4.56 4.35 2k7rA20 TYR 58 HB2 0.02 0.10 0.11 -0.04 3.06 3.24 2k7rA20 TYR 58 HB3 0.02 0.05 0.12 -0.04 2.98 3.13 2k7rA20 TYR 58 HD2 0.01 0.04 -0.02 -0.04 7.15 7.14 2k7rA20 TYR 58 HE2 -0.00 0.00 0.00 -0.04 6.85 6.81 2k7rA20 GLU 59 H 0.13 0.56 -0.12 -0.55 8.60 8.62 2k7rA20 GLU 59 HA -0.06 -0.01 0.41 -0.75 4.29 3.88 2k7rA20 GLU 59 HB2 0.07 0.12 0.17 -0.04 2.09 2.41 2k7rA20 GLU 59 HB3 0.05 0.09 0.11 -0.04 1.99 2.20 2k7rA20 GLU 59 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 2k7rA20 GLU 59 HG3 0.03 -0.04 0.01 -0.04 2.34 2.31 2k7rA20 TYR 60 H 0.12 0.41 -0.46 -0.55 8.29 7.81 2k7rA20 TYR 60 HA -0.07 0.02 0.35 -0.75 4.56 4.11 2k7rA20 TYR 60 HB2 -0.08 -0.04 -0.03 -0.04 3.06 2.87 2k7rA20 TYR 60 HB3 -0.06 0.20 0.14 -0.04 2.98 3.22 2k7rA20 TYR 60 HD2 -0.08 0.03 -0.11 -0.04 7.15 6.95 2k7rA20 TYR 60 HE2 -0.05 0.15 -0.22 -0.04 6.85 6.69 2k7rA20 ILE 61 H -0.03 0.38 -0.12 -0.55 8.25 7.94 2k7rA20 ILE 61 HA -0.40 0.03 0.46 -0.75 4.18 3.52 2k7rA20 ILE 61 HB -0.10 -0.06 0.07 -0.04 1.89 1.76 2k7rA20 ILE 61 HG12 -0.11 0.11 0.26 -0.04 1.49 1.71 2k7rA20 ILE 61 HG13 -0.31 0.04 -0.09 -0.04 1.21 0.80 2k7rA20 ILE 61 HG23 0.10 0.02 0.07 -0.04 0.93 1.09 2k7rA20 ILE 61 HD13 0.10 -0.03 -0.12 -0.04 0.88 0.79 2k7rA20 GLU 62 H -0.28 0.38 -0.22 -0.55 8.60 7.94 2k7rA20 GLU 62 HA -0.21 0.02 0.56 -0.75 4.29 3.91 2k7rA20 GLU 62 HB2 -0.24 0.04 0.09 -0.04 2.09 1.95 2k7rA20 GLU 62 HB3 -0.19 -0.08 0.03 -0.04 1.99 1.71 2k7rA20 GLU 62 HG2 -0.91 0.22 0.07 -0.04 2.34 1.68 2k7rA20 GLU 62 HG3 -0.68 -0.10 -0.03 -0.04 2.34 1.49 2k7rA20 GLN 63 H -0.16 0.28 -0.29 -0.55 8.47 7.75 2k7rA20 GLN 63 HA -0.08 0.02 0.43 -0.75 4.36 3.97 2k7rA20 GLN 63 HB2 -0.04 -0.17 0.14 -0.04 2.15 2.04 2k7rA20 GLN 63 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 2k7rA20 GLN 63 HG2 -0.14 0.21 0.09 -0.04 2.40 2.51 2k7rA20 GLN 63 HG3 -0.14 0.02 -0.47 -0.04 2.39 1.77 2k7rA20 GLN 63 HE21 0.14 -0.08 -0.05 -0.04 6.97 6.95 2k7rA20 GLN 63 HE22 0.05 0.09 -0.04 -0.04 7.69 7.75 2k7rA20 SER 64 H -0.06 0.05 0.10 -0.55 8.46 8.01 2k7rA20 SER 64 HA -0.11 0.03 0.58 -0.75 4.49 4.24 2k7rA20 SER 64 HB2 -0.05 0.07 0.06 -0.04 3.95 3.99 2k7rA20 SER 64 HB3 -0.03 -0.10 0.21 -0.04 3.93 3.96 2k7rA20 LYS 65 H -0.19 0.31 0.28 -0.55 8.42 8.27 2k7rA20 LYS 65 HA -0.31 0.12 0.56 -0.75 4.32 3.93 2k7rA20 LYS 65 HB2 -0.42 0.21 0.13 -0.04 1.87 1.74 2k7rA20 LYS 65 HB3 -0.19 -0.10 0.12 -0.04 1.79 1.58 2k7rA20 LYS 65 HG2 -0.07 -0.05 -0.03 -0.04 1.46 1.27 2k7rA20 LYS 65 HG3 -0.45 0.07 0.07 -0.04 1.46 1.11 2k7rA20 LYS 65 HD2 0.01 -0.15 0.02 -0.04 1.69 1.53 2k7rA20 LYS 65 HD3 -0.35 0.05 0.02 -0.04 1.68 1.36 2k7rA20 LYS 65 HE2 -0.12 0.13 0.06 -0.04 2.99 3.02 2k7rA20 LYS 65 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2k7rA20 ASN 66 H -0.18 -0.01 -0.09 -0.55 8.53 7.71 2k7rA20 ASN 66 HA -0.56 0.17 0.76 -0.75 4.76 4.38 2k7rA20 ASN 66 HB2 -0.08 -0.11 0.16 -0.04 2.88 2.80 2k7rA20 ASN 66 HB3 -0.07 0.00 0.05 -0.04 2.79 2.73 2k7rA20 ASN 66 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 2k7rA20 ASN 66 HD22 -0.04 0.00 -0.05 -0.04 7.74 7.60 2k7rA20 CYS 67 H -0.20 0.13 0.18 -0.55 8.50 8.06 2k7rA20 CYS 67 HA -0.09 0.30 0.85 -0.75 4.58 4.89 2k7rA20 CYS 67 HB2 0.05 -0.08 0.23 -0.04 2.97 3.13 2k7rA20 CYS 67 HB3 -0.23 0.34 -0.16 -0.04 2.97 2.89 2k7rA20 SER 68 H 0.04 0.20 0.22 -0.55 8.46 8.37 2k7rA20 SER 68 HA 0.01 0.53 0.34 -0.75 4.49 4.61 2k7rA20 SER 68 HB2 0.06 -0.04 0.11 -0.04 3.95 4.04 2k7rA20 SER 68 HB3 0.02 0.09 0.11 -0.04 3.93 4.11 2k7rA20 TYR 69 H 0.19 -0.06 -0.37 -0.55 8.29 7.50 2k7rA20 TYR 69 HA 0.01 0.19 0.51 -0.75 4.56 4.52 2k7rA20 TYR 69 HB2 0.03 -0.17 0.09 -0.04 3.06 2.96 2k7rA20 TYR 69 HB3 0.03 0.01 -0.08 -0.04 2.98 2.90 2k7rA20 TYR 69 HD2 0.01 -0.05 -0.07 -0.04 7.15 6.99 2k7rA20 TYR 69 HE2 -0.00 0.06 0.04 -0.04 6.85 6.90 2k7rA20 CYS 70 H 0.10 0.20 -0.36 -0.55 8.50 7.89 2k7rA20 CYS 70 HA 0.04 0.21 0.66 -0.75 4.58 4.73 2k7rA20 CYS 70 HB2 0.08 -0.00 0.06 -0.04 2.97 3.07 2k7rA20 CYS 70 HB3 0.14 -0.04 -0.09 -0.04 2.97 2.94 2k7rA20 SER 71 H 0.03 0.42 0.21 -0.55 8.46 8.58 2k7rA20 SER 71 HA 0.00 0.14 0.97 -0.75 4.49 4.85 2k7rA20 SER 71 HB2 -0.01 0.06 0.01 -0.04 3.95 3.97 2k7rA20 SER 71 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.84 2k7rA20 GLU 72 H -0.01 0.17 0.07 -0.55 8.60 8.28 2k7rA20 GLU 72 HA -0.02 0.21 0.33 -0.75 4.29 4.05 2k7rA20 GLU 72 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 2k7rA20 GLU 72 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 2k7rA20 GLU 72 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 2k7rA20 GLU 72 HG3 -0.04 0.07 -0.13 -0.04 2.34 2.21 2k7rA20 ASP 73 H -0.01 0.01 -0.18 -0.55 8.40 7.67 2k7rA20 ASP 73 HA -0.01 0.05 0.23 -0.75 4.63 4.15 2k7rA20 ASP 73 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.69 2k7rA20 ASP 73 HB3 -0.01 0.05 0.09 -0.04 2.70 2.78 2k7rA20 GLU 74 H -0.01 0.15 0.20 -0.55 8.60 8.40 2k7rA20 GLU 74 HA -0.01 0.15 0.30 -0.75 4.29 3.98 2k7rA20 GLU 74 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 2k7rA20 GLU 74 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 2k7rA20 GLU 74 HG2 -0.01 0.01 0.06 -0.04 2.34 2.36 2k7rA20 GLU 74 HG3 -0.01 0.07 0.09 -0.04 2.34 2.45 2k7rA20 ASN 75 H -0.01 -0.00 -0.42 -0.55 8.53 7.55 2k7rA20 ASN 75 HA -0.02 0.10 0.36 -0.75 4.76 4.45 2k7rA20 ASN 75 HB2 -0.02 -0.01 -0.05 -0.04 2.88 2.77 2k7rA20 ASN 75 HB3 -0.02 0.06 0.06 -0.04 2.79 2.85 2k7rA20 ASN 75 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.91 2k7rA20 ASN 75 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 2k7rA20 CYS 76 H -0.02 0.36 -0.52 -0.55 8.50 7.77 2k7rA20 CYS 76 HA -0.04 0.23 0.78 -0.75 4.58 4.80 2k7rA20 CYS 76 HB2 -0.03 0.07 -0.06 -0.04 2.97 2.91 2k7rA20 CYS 76 HB3 -0.05 -0.05 0.05 -0.04 2.97 2.88 2k7rA20 ASN 77 H -0.02 0.35 -0.40 -0.55 8.53 7.92 2k7rA20 ASN 77 HA -0.01 -0.02 0.39 -0.75 4.76 4.37 2k7rA20 ASN 77 HB2 -0.00 -0.05 0.05 -0.04 2.88 2.84 2k7rA20 ASN 77 HB3 -0.01 0.06 0.15 -0.04 2.79 2.96 2k7rA20 ASN 77 HD21 -0.01 0.70 0.21 -0.04 7.03 7.88 2k7rA20 ASN 77 HD22 -0.01 -0.09 0.01 -0.04 7.74 7.61 2k7rA20 ASN 78 H 0.01 0.13 0.19 -0.55 8.53 8.30 2k7rA20 ASN 78 HA -0.00 0.16 0.88 -0.75 4.76 5.04 2k7rA20 ASN 78 HB2 0.04 -0.03 -0.12 -0.04 2.88 2.73 2k7rA20 ASN 78 HB3 -0.00 0.17 0.01 -0.04 2.79 2.92 2k7rA20 ASN 78 HD21 -0.04 0.33 -0.19 -0.04 7.03 7.10 2k7rA20 ASN 78 HD22 -0.03 -0.33 0.02 -0.04 7.74 7.36 2k7rA20 LEU 79 H -0.01 0.19 0.11 -0.55 8.37 8.11 2k7rA20 LEU 79 HA -0.02 0.09 0.44 -0.75 4.35 4.11 2k7rA20 LEU 79 HB2 -0.05 0.03 0.05 -0.04 1.64 1.63 2k7rA20 LEU 79 HB3 -0.03 0.03 0.12 -0.04 1.64 1.72 2k7rA20 LEU 79 HG -0.12 0.01 0.00 -0.04 1.64 1.50 2k7rA20 LEU 79 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.83 2k7rA20 LEU 79 HD23 -0.02 0.00 0.10 -0.04 0.89 0.93 2k7rA20 LEU 80 H -0.08 0.10 -0.11 -0.55 8.37 7.73 2k7rA20 LEU 80 HA -0.10 0.17 0.71 -0.75 4.35 4.37 2k7rA20 LEU 80 HB2 -0.41 -0.02 0.03 -0.04 1.64 1.20 2k7rA20 LEU 80 HB3 -0.47 0.02 0.10 -0.04 1.64 1.25 2k7rA20 LEU 80 HG -0.27 -0.04 -0.11 -0.04 1.64 1.18 2k7rA20 LEU 80 HD13 -0.44 0.03 -0.07 -0.04 0.93 0.41 2k7rA20 LEU 80 HD23 -1.05 0.00 -0.08 -0.04 0.89 -0.28 2k7rA20 GLU 81 H 0.03 0.44 -0.05 -0.55 8.60 8.48 2k7rA20 GLU 81 HA 0.10 -0.03 0.52 -0.75 4.29 4.13 2k7rA20 GLU 81 HB2 0.07 0.17 0.13 -0.04 2.09 2.41 2k7rA20 GLU 81 HB3 0.09 0.06 0.11 -0.04 1.99 2.20 2k7rA20 GLU 81 HG2 0.23 0.06 -0.19 -0.04 2.34 2.40 2k7rA20 GLU 81 HG3 0.15 -0.30 0.08 -0.04 2.34 2.22 2k7rA20 GLY 82 H 0.13 -0.01 0.19 -0.55 8.43 8.19 2k7rA20 GLY 82 HA2 -0.16 -0.03 0.36 -0.51 4.01 3.67 2k7rA20 GLY 82 HA3 -0.21 0.21 0.68 -0.51 4.01 4.19 2k7rA20 TYR 83 H 0.27 0.23 -0.32 -0.55 8.29 7.92 2k7rA20 TYR 83 HA 0.00 0.16 0.98 -0.75 4.56 4.94 2k7rA20 TYR 83 HB2 0.21 0.11 -0.13 -0.04 3.06 3.20 2k7rA20 TYR 83 HB3 0.30 -0.03 -0.06 -0.04 2.98 3.15 2k7rA20 TYR 83 HD2 0.04 0.05 -0.49 -0.04 7.15 6.71 2k7rA20 TYR 83 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 2k7rA20 HIS 84 H -0.20 0.64 0.32 -0.55 8.41 8.62 2k7rA20 HIS 84 HA -0.21 0.29 0.68 -0.75 4.63 4.63 2k7rA20 HIS 84 HB2 -1.13 -0.11 -0.00 -0.04 3.26 1.98 2k7rA20 HIS 84 HB3 -0.26 0.25 0.05 -0.04 3.20 3.20 2k7rA20 HIS 84 HD2 -0.00 0.09 0.08 -0.04 6.97 7.09 2k7rA20 HIS 84 HE1 -0.00 -0.13 -0.08 -0.04 7.75 7.50 2k7rA20 PRO 85 HA -0.77 0.35 0.78 -0.51 4.44 4.29 2k7rA20 PRO 85 HB2 0.09 -0.04 -0.04 -0.04 2.28 2.25 2k7rA20 PRO 85 HB3 -0.53 -0.03 0.04 -0.04 2.02 1.45 2k7rA20 PRO 85 HG2 -0.14 -0.03 0.14 -0.04 2.03 1.96 2k7rA20 PRO 85 HG3 -0.19 0.13 0.04 -0.04 2.03 1.97 2k7rA20 PRO 85 HD2 -0.23 0.31 0.29 -0.04 3.68 4.00 2k7rA20 PRO 85 HD3 -0.36 0.15 0.13 -0.04 3.65 3.52 2k7rA20 LYS 86 H -0.06 0.78 0.33 -0.55 8.42 8.92 2k7rA20 LYS 86 HA -0.14 0.10 0.51 -0.75 4.32 4.04 2k7rA20 LYS 86 HB2 0.05 -0.03 0.08 -0.04 1.87 1.92 2k7rA20 LYS 86 HB3 0.42 0.03 -0.25 -0.04 1.79 1.94 2k7rA20 LYS 86 HG2 -0.03 0.17 -0.52 -0.04 1.46 1.04 2k7rA20 LYS 86 HG3 0.01 -0.02 -0.14 -0.04 1.46 1.27 2k7rA20 LYS 86 HD2 0.38 0.00 -0.33 -0.04 1.69 1.70 2k7rA20 LYS 86 HD3 0.11 0.02 -0.32 -0.04 1.68 1.45 2k7rA20 LYS 86 HE2 0.13 0.01 -0.23 -0.04 2.99 2.86 2k7rA20 LYS 86 HE3 0.05 -0.06 -0.25 -0.04 2.99 2.69 2k7rA20 LEU 87 H -0.60 0.11 0.10 -0.55 8.37 7.43 2k7rA20 LEU 87 HA -0.44 0.32 0.71 -0.75 4.35 4.19 2k7rA20 LEU 87 HB2 -2.71 -0.04 0.04 -0.04 1.64 -1.10 2k7rA20 LEU 87 HB3 -1.16 0.00 -0.01 -0.04 1.64 0.43 2k7rA20 LEU 87 HG -0.73 -0.02 -0.06 -0.04 1.64 0.80 2k7rA20 LEU 87 HD13 -0.52 0.00 -0.22 -0.04 0.93 0.15 2k7rA20 LEU 87 HD23 -1.09 -0.02 -0.02 -0.04 0.89 -0.28 2k7rA20 VAL 88 H -0.18 0.70 0.30 -0.55 8.24 8.51 2k7rA20 VAL 88 HA 0.13 0.17 0.73 -0.75 4.13 4.40 2k7rA20 VAL 88 HB 0.04 0.04 -0.08 -0.04 2.12 2.09 2k7rA20 VAL 88 HG13 0.02 0.02 -0.23 -0.04 0.97 0.75 2k7rA20 VAL 88 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.72 2k7rA20 VAL 89 H 0.17 0.20 0.06 -0.55 8.24 8.12 2k7rA20 VAL 89 HA 0.12 0.12 0.73 -0.75 4.13 4.34 2k7rA20 VAL 89 HB 0.16 -0.01 -0.06 -0.04 2.12 2.17 2k7rA20 VAL 89 HG13 0.04 -0.00 0.09 -0.04 0.97 1.06 2k7rA20 VAL 89 HG23 0.04 -0.02 -0.27 -0.04 0.95 0.66 2k7rA20 ASN 90 H 0.05 0.79 0.25 -0.55 8.53 9.06 2k7rA20 ASN 90 HA 0.03 0.14 0.93 -0.75 4.76 5.10 2k7rA20 ASN 90 HB2 0.02 0.05 0.14 -0.04 2.88 3.05 2k7rA20 ASN 90 HB3 0.02 -0.03 0.04 -0.04 2.79 2.77 2k7rA20 ASN 90 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.92 2k7rA20 ASN 90 HD22 0.02 -0.01 -0.12 -0.04 7.74 7.59 2k7rA20 GLY 91 H 0.02 0.22 0.01 -0.55 8.43 8.13 2k7rA20 GLY 91 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 2k7rA20 GLY 91 HA3 0.02 0.04 0.69 -0.51 4.01 4.24 2k7rA20 ARG 92 H 0.02 0.17 0.18 -0.55 8.46 8.27 2k7rA20 ARG 92 HA 0.02 0.22 0.81 -0.75 4.34 4.64 2k7rA20 ARG 92 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 2k7rA20 ARG 92 HB3 0.02 -0.04 0.13 -0.04 1.80 1.86 2k7rA20 ARG 92 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 2k7rA20 ARG 92 HG3 0.01 0.01 0.03 -0.04 1.67 1.69 2k7rA20 ARG 92 HD2 0.01 0.05 -0.09 -0.04 3.22 3.15 2k7rA20 ARG 92 HD3 0.01 -0.05 -0.55 -0.04 3.22 2.59 2k7rA20 SER 93 H 0.03 0.37 -0.24 -0.55 8.46 8.07 2k7rA20 SER 93 HA 0.03 0.16 0.96 -0.75 4.49 4.89 2k7rA20 SER 93 HB2 0.02 0.12 0.12 -0.04 3.95 4.16 2k7rA20 SER 93 HB3 0.02 0.04 0.00 -0.04 3.93 3.95 2k7rA20 ILE 94 H 0.03 0.16 0.17 -0.55 8.25 8.06 2k7rA20 ILE 94 HA 0.05 0.24 1.01 -0.75 4.18 4.72 2k7rA20 ILE 94 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 2k7rA20 ILE 94 HG12 0.20 0.01 -0.22 -0.04 1.49 1.43 2k7rA20 ILE 94 HG13 0.09 -0.05 -0.24 -0.04 1.21 0.96 2k7rA20 ILE 94 HG23 -0.11 0.02 -0.17 -0.04 0.93 0.63 2k7rA20 ILE 94 HD13 0.23 0.00 -0.17 -0.04 0.88 0.90 2k7rA20 ASP 95 H -0.02 0.80 0.40 -0.55 8.40 9.03 2k7rA20 ASP 95 HA -0.02 0.19 0.89 -0.75 4.63 4.93 2k7rA20 ASP 95 HB2 0.01 0.02 -0.06 -0.04 2.71 2.63 2k7rA20 ASP 95 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.62 2k7rA20 ILE 96 H -0.00 0.19 0.11 -0.55 8.25 7.99 2k7rA20 ILE 96 HA -0.11 0.27 1.00 -0.75 4.18 4.59 2k7rA20 ILE 96 HB 0.04 -0.03 0.11 -0.04 1.89 1.97 2k7rA20 ILE 96 HG12 -0.12 0.04 -0.31 -0.04 1.49 1.06 2k7rA20 ILE 96 HG13 -0.04 -0.17 -0.44 -0.04 1.21 0.53 2k7rA20 ILE 96 HG23 0.05 0.02 -0.16 -0.04 0.93 0.79 2k7rA20 ILE 96 HD13 0.07 0.07 -0.09 -0.04 0.88 0.89 2k7rA20 GLU 97 H -0.02 0.70 0.26 -0.55 8.60 8.99 2k7rA20 GLU 97 HA 0.15 0.17 0.89 -0.75 4.29 4.75 2k7rA20 GLU 97 HB2 0.06 0.06 -0.02 -0.04 2.09 2.15 2k7rA20 GLU 97 HB3 0.11 -0.04 0.15 -0.04 1.99 2.17 2k7rA20 GLU 97 HG2 0.03 -0.10 -0.30 -0.04 2.34 1.93 2k7rA20 GLU 97 HG3 0.05 0.01 -0.07 -0.04 2.34 2.28 2k7rA20 TYR 98 H 0.23 0.15 0.18 -0.55 8.29 8.30 2k7rA20 TYR 98 HA 0.10 0.49 1.08 -0.75 4.56 5.47 2k7rA20 TYR 98 HB2 -0.04 -0.08 -0.01 -0.04 3.06 2.89 2k7rA20 TYR 98 HB3 0.07 -0.01 -0.12 -0.04 2.98 2.88 2k7rA20 TYR 98 HD2 0.05 -0.11 -0.41 -0.04 7.15 6.64 2k7rA20 TYR 98 HE2 -0.01 0.07 -0.16 -0.04 6.85 6.71 2k7rA20 TYR 99 H -0.03 0.62 0.34 -0.55 8.29 8.66 2k7rA20 TYR 99 HA 0.22 0.13 0.70 -0.75 4.56 4.85 2k7rA20 TYR 99 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 2k7rA20 TYR 99 HB3 0.07 0.02 -0.11 -0.04 2.98 2.92 2k7rA20 TYR 99 HD2 -0.01 0.11 -0.25 -0.04 7.15 6.96 2k7rA20 TYR 99 HE2 -0.07 0.02 -0.18 -0.04 6.85 6.58 2k7rA20 GLU 100 H 0.13 0.12 0.12 -0.55 8.60 8.42 2k7rA20 GLU 100 HA -0.56 0.16 0.57 -0.75 4.29 3.70 2k7rA20 GLU 100 HB2 -0.09 -0.05 0.11 -0.04 2.09 2.02 2k7rA20 GLU 100 HB3 -0.25 0.11 -0.03 -0.04 1.99 1.77 2k7rA20 GLU 100 HG2 -1.09 0.06 -0.03 -0.04 2.34 1.25 2k7rA20 GLU 100 HG3 -0.19 -0.06 0.01 -0.04 2.34 2.06 2k7rA20 CYS 101 H -0.24 0.76 0.37 -0.55 8.50 8.84 2k7rA20 CYS 101 HA -0.25 0.11 0.46 -0.75 4.58 4.15 2k7rA20 CYS 101 HB2 0.05 0.04 -0.16 -0.04 2.97 2.85 2k7rA20 CYS 101 HB3 -0.05 -0.01 0.08 -0.04 2.97 2.95 2k7rA20 PRO 102 HA -0.01 0.13 0.35 -0.51 4.44 4.40 2k7rA20 PRO 102 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 2k7rA20 PRO 102 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2k7rA20 PRO 102 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 2k7rA20 PRO 102 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 2k7rA20 PRO 102 HD2 -0.13 0.04 0.22 -0.04 3.68 3.77 2k7rA20 PRO 102 HD3 0.07 0.32 0.23 -0.04 3.65 4.23 2k7rA20 VAL 103 H 0.01 0.12 -0.34 -0.55 8.24 7.48 2k7rA20 VAL 103 HA 0.04 0.07 0.35 -0.75 4.13 3.84 2k7rA20 VAL 103 HB 0.11 0.02 -0.08 -0.04 2.12 2.13 2k7rA20 VAL 103 HG13 0.06 0.02 0.06 -0.04 0.97 1.07 2k7rA20 VAL 103 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 2k7rA20 LYS 104 H 0.03 0.33 -0.60 -0.55 8.42 7.62 2k7rA20 LYS 104 HA 0.36 0.06 0.38 -0.75 4.32 4.37 2k7rA20 LYS 104 HB2 -0.24 -0.07 0.12 -0.04 1.87 1.64 2k7rA20 LYS 104 HB3 -0.12 0.12 0.05 -0.04 1.79 1.81 2k7rA20 LYS 104 HG2 -0.36 -0.03 0.10 -0.04 1.46 1.14 2k7rA20 LYS 104 HG3 -0.45 -0.03 0.05 -0.04 1.46 0.99 2k7rA20 LYS 104 HD2 -0.10 0.00 -0.13 -0.04 1.69 1.41 2k7rA20 LYS 104 HD3 -0.01 0.04 -0.19 -0.04 1.68 1.48 2k7rA20 LYS 104 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2k7rA20 LYS 104 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 2k7rA20 ARG 105 H 0.03 0.36 -0.58 -0.55 8.46 7.71 2k7rA20 ARG 105 HA 0.03 0.22 0.82 -0.75 4.34 4.65 2k7rA20 ARG 105 HB2 0.00 -0.04 0.15 -0.04 1.90 1.97 2k7rA20 ARG 105 HB3 -0.01 -0.02 -0.15 -0.04 1.80 1.57 2k7rA20 ARG 105 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.60 2k7rA20 ARG 105 HG3 -0.00 0.04 -0.00 -0.04 1.67 1.66 2k7rA20 ARG 105 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2k7rA20 ARG 105 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2k7rA20 LYS 106 H 0.04 0.28 -0.31 -0.55 8.42 7.87 2k7rA20 LYS 106 HA 0.01 0.16 0.54 -0.75 4.32 4.28 2k7rA20 LYS 106 HB2 0.03 0.10 0.10 -0.04 1.87 2.05 2k7rA20 LYS 106 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 2k7rA20 LYS 106 HG2 0.02 0.01 -0.10 -0.04 1.46 1.35 2k7rA20 LYS 106 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 2k7rA20 LYS 106 HD2 0.02 -0.08 -0.07 -0.04 1.69 1.51 2k7rA20 LYS 106 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 2k7rA20 LYS 106 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2k7rA20 LYS 106 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93