============================================================================= 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 14 1.000 62.997 0.623 7.969 -99.200 -91.000 HIS 15 0.900 57.627 6.026 9.002 -99.200 -91.000 TYR 17 0.840 57.483 -4.787 6.080 -99.200 -91.000 HIS 25 0.900 64.262 4.134 12.417 -99.200 -91.000 HIS 42 0.900 58.524 -12.457 -6.173 -99.200 -91.000 PHE 43 1.000 65.197 -11.868 -7.563 -99.200 -91.000 PHE 70 1.000 67.083 3.475 7.872 -99.200 -91.000 PHE 73 1.000 65.590 -2.773 5.751 -99.200 -91.000 PHE 76 1.000 68.404 -9.424 4.722 -99.200 -91.000 HIS 85 0.900 79.283 -13.902 -6.421 -99.200 -91.000 PHE 87 1.000 72.966 -14.641 -15.176 -99.200 -91.000 PHE 88 1.000 71.625 -7.719 -14.518 -99.200 -91.000 HIS 90 0.900 76.509 -15.474 -20.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7oA1 SER 1 HA 0.00 0.04 0.22 -0.75 4.49 3.99 2k7oA1 SER 1 HB2 0.00 -0.07 0.05 -0.04 3.95 3.89 2k7oA1 SER 1 HB3 0.00 -0.10 0.08 -0.04 3.93 3.86 2k7oA1 GLU 2 H 0.00 0.19 0.13 -0.55 8.60 8.37 2k7oA1 GLU 2 HA 0.01 0.13 0.48 -0.75 4.29 4.15 2k7oA1 GLU 2 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.16 2k7oA1 GLU 2 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 2k7oA1 GLU 2 HG2 0.00 0.04 0.05 -0.04 2.34 2.40 2k7oA1 GLU 2 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.35 2k7oA1 LEU 3 H 0.00 0.09 -0.17 -0.55 8.37 7.74 2k7oA1 LEU 3 HA 0.00 0.11 0.47 -0.75 4.35 4.18 2k7oA1 LEU 3 HB2 0.00 0.00 0.04 -0.04 1.64 1.65 2k7oA1 LEU 3 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 2k7oA1 LEU 3 HG -0.01 0.05 0.02 -0.04 1.64 1.66 2k7oA1 LEU 3 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2k7oA1 LEU 3 HD23 -0.01 0.02 0.00 -0.04 0.89 0.87 2k7oA1 GLU 4 H 0.01 0.16 -0.40 -0.55 8.60 7.83 2k7oA1 GLU 4 HA 0.02 0.02 0.38 -0.75 4.29 3.95 2k7oA1 GLU 4 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2k7oA1 GLU 4 HB3 0.01 0.27 0.12 -0.04 1.99 2.35 2k7oA1 GLU 4 HG2 0.02 -0.03 -0.17 -0.04 2.34 2.12 2k7oA1 GLU 4 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 2k7oA1 LYS 5 H 0.01 0.34 -0.30 -0.55 8.42 7.92 2k7oA1 LYS 5 HA 0.02 0.04 0.43 -0.75 4.32 4.06 2k7oA1 LYS 5 HB2 0.02 0.04 0.10 -0.04 1.87 1.98 2k7oA1 LYS 5 HB3 0.02 0.11 0.11 -0.04 1.79 1.99 2k7oA1 LYS 5 HG2 0.03 -0.01 -0.14 -0.04 1.46 1.29 2k7oA1 LYS 5 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2k7oA1 LYS 5 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2k7oA1 LYS 5 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2k7oA1 LYS 5 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2k7oA1 LYS 5 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 2k7oA1 ALA 6 H 0.02 0.33 -0.22 -0.55 8.40 7.97 2k7oA1 ALA 6 HA 0.03 0.04 0.40 -0.75 4.34 4.05 2k7oA1 ALA 6 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2k7oA1 MET 7 H 0.03 0.66 -0.09 -0.55 8.47 8.52 2k7oA1 MET 7 HA 0.05 0.02 0.44 -0.75 4.52 4.28 2k7oA1 MET 7 HB2 0.03 0.04 0.12 -0.04 2.15 2.29 2k7oA1 MET 7 HB3 0.03 0.04 0.14 -0.04 2.03 2.20 2k7oA1 MET 7 HG2 0.04 -0.00 -0.03 -0.04 2.63 2.60 2k7oA1 MET 7 HG3 0.06 -0.05 -0.05 -0.04 2.56 2.48 2k7oA1 MET 7 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2k7oA1 VAL 8 H 0.04 0.64 -0.03 -0.55 8.24 8.34 2k7oA1 VAL 8 HA 0.05 -0.04 0.41 -0.75 4.13 3.79 2k7oA1 VAL 8 HB 0.03 0.08 0.18 -0.04 2.12 2.37 2k7oA1 VAL 8 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 2k7oA1 VAL 8 HG23 0.03 -0.02 0.07 -0.04 0.95 0.98 2k7oA1 ALA 9 H 0.05 0.79 -0.24 -0.55 8.40 8.45 2k7oA1 ALA 9 HA 0.06 -0.04 0.39 -0.75 4.34 4.01 2k7oA1 ALA 9 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 2k7oA1 LEU 10 H 0.08 0.52 -0.22 -0.55 8.37 8.21 2k7oA1 LEU 10 HA 0.15 0.01 0.42 -0.75 4.35 4.18 2k7oA1 LEU 10 HB2 0.12 0.16 0.23 -0.04 1.64 2.10 2k7oA1 LEU 10 HB3 0.19 -0.08 0.02 -0.04 1.64 1.72 2k7oA1 LEU 10 HG 0.08 0.24 0.14 -0.04 1.64 2.06 2k7oA1 LEU 10 HD13 0.06 -0.03 0.00 -0.04 0.93 0.92 2k7oA1 LEU 10 HD23 0.13 -0.02 0.01 -0.04 0.89 0.96 2k7oA1 ILE 11 H 0.12 0.50 -0.07 -0.55 8.25 8.26 2k7oA1 ILE 11 HA 0.20 -0.03 0.43 -0.75 4.18 4.02 2k7oA1 ILE 11 HB 0.08 0.11 0.17 -0.04 1.89 2.20 2k7oA1 ILE 11 HG12 0.12 -0.06 0.04 -0.04 1.49 1.55 2k7oA1 ILE 11 HG13 0.13 0.10 0.10 -0.04 1.21 1.50 2k7oA1 ILE 11 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 2k7oA1 ILE 11 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87 2k7oA1 ASP 12 H 0.10 0.58 -0.09 -0.55 8.40 8.44 2k7oA1 ASP 12 HA 0.11 -0.03 0.38 -0.75 4.63 4.34 2k7oA1 ASP 12 HB2 0.08 0.14 0.16 -0.04 2.71 3.05 2k7oA1 ASP 12 HB3 0.07 -0.04 0.02 -0.04 2.70 2.72 2k7oA1 VAL 13 H 0.13 0.57 -0.24 -0.55 8.24 8.15 2k7oA1 VAL 13 HA 0.10 0.02 0.48 -0.75 4.13 3.98 2k7oA1 VAL 13 HB 0.15 0.10 0.19 -0.04 2.12 2.51 2k7oA1 VAL 13 HG13 0.09 -0.02 -0.08 -0.04 0.97 0.92 2k7oA1 VAL 13 HG23 0.09 -0.01 0.03 -0.04 0.95 1.01 2k7oA1 PHE 14 H 0.27 0.73 -0.04 -0.55 8.34 8.75 2k7oA1 PHE 14 HA -0.04 0.01 0.44 -0.75 4.62 4.29 2k7oA1 PHE 14 HB2 0.01 0.05 0.11 -0.04 3.15 3.28 2k7oA1 PHE 14 HB3 0.08 0.02 0.22 -0.04 3.06 3.34 2k7oA1 PHE 14 HD2 -0.69 0.04 -0.10 -0.04 7.28 6.49 2k7oA1 PHE 14 HE2 -0.64 -0.01 -0.06 -0.04 7.38 6.63 2k7oA1 PHE 14 HZ -0.22 -0.05 -0.12 -0.04 7.32 6.88 2k7oA1 HIS 15 H 0.36 0.65 0.09 -0.55 8.41 8.97 2k7oA1 HIS 15 HA -0.02 -0.06 0.39 -0.75 4.63 4.18 2k7oA1 HIS 15 HB2 0.12 -0.04 0.11 -0.04 3.26 3.41 2k7oA1 HIS 15 HB3 0.06 0.10 0.09 -0.04 3.20 3.41 2k7oA1 HIS 15 HD2 0.01 0.03 -0.14 -0.04 6.97 6.83 2k7oA1 HIS 15 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 2k7oA1 GLN 16 H 0.09 0.45 -0.29 -0.55 8.47 8.18 2k7oA1 GLN 16 HA -0.12 0.03 0.43 -0.75 4.36 3.95 2k7oA1 GLN 16 HB2 0.05 0.14 0.17 -0.04 2.15 2.48 2k7oA1 GLN 16 HB3 0.00 -0.05 0.02 -0.04 2.02 1.96 2k7oA1 GLN 16 HG2 0.05 -0.06 0.03 -0.04 2.40 2.38 2k7oA1 GLN 16 HG3 0.11 0.01 0.12 -0.04 2.39 2.58 2k7oA1 GLN 16 HE21 0.04 -0.03 0.00 -0.04 6.97 6.95 2k7oA1 GLN 16 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.64 2k7oA1 TYR 17 H 0.03 0.43 -0.27 -0.55 8.29 7.93 2k7oA1 TYR 17 HA -0.12 0.04 0.49 -0.75 4.56 4.21 2k7oA1 TYR 17 HB2 -0.07 0.04 0.16 -0.04 3.06 3.14 2k7oA1 TYR 17 HB3 -0.23 0.01 0.21 -0.04 2.98 2.93 2k7oA1 TYR 17 HD2 -0.17 0.01 -0.16 -0.04 7.15 6.79 2k7oA1 TYR 17 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.67 2k7oA1 SER 18 H -0.34 1.14 0.09 -0.55 8.46 8.80 2k7oA1 SER 18 HA -0.34 0.01 0.47 -0.75 4.49 3.87 2k7oA1 SER 18 HB2 -0.51 0.05 0.08 -0.04 3.95 3.53 2k7oA1 SER 18 HB3 -0.42 -0.27 0.13 -0.04 3.93 3.33 2k7oA1 GLY 19 H -0.32 0.34 -0.70 -0.55 8.43 7.20 2k7oA1 GLY 19 HA2 -0.21 0.04 0.47 -0.51 4.01 3.80 2k7oA1 GLY 19 HA3 -0.29 0.02 0.30 -0.51 4.01 3.54 2k7oA1 ARG 20 H -0.32 0.24 -0.72 -0.55 8.46 7.11 2k7oA1 ARG 20 HA -0.19 0.08 0.57 -0.75 4.34 4.05 2k7oA1 ARG 20 HB2 -0.40 -0.04 0.15 -0.04 1.90 1.57 2k7oA1 ARG 20 HB3 -0.26 -0.10 0.02 -0.04 1.80 1.43 2k7oA1 ARG 20 HG2 -0.40 0.11 0.07 -0.04 1.67 1.41 2k7oA1 ARG 20 HG3 -0.87 -0.03 0.14 -0.04 1.67 0.88 2k7oA1 ARG 20 HD2 -0.21 -0.03 0.01 -0.04 3.22 2.96 2k7oA1 ARG 20 HD3 -0.22 -0.08 0.03 -0.04 3.22 2.90 2k7oA1 GLU 21 H -0.19 0.23 0.02 -0.55 8.60 8.12 2k7oA1 GLU 21 HA -0.09 0.13 0.65 -0.75 4.29 4.22 2k7oA1 GLU 21 HB2 -0.10 0.08 -0.22 -0.04 2.09 1.81 2k7oA1 GLU 21 HB3 -0.10 -0.09 -0.02 -0.04 1.99 1.75 2k7oA1 GLU 21 HG2 -0.05 -0.04 -0.09 -0.04 2.34 2.12 2k7oA1 GLU 21 HG3 -0.06 0.03 0.10 -0.04 2.34 2.38 2k7oA1 GLY 22 H -0.05 0.08 0.10 -0.55 8.43 8.01 2k7oA1 GLY 22 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.76 2k7oA1 GLY 22 HA3 -0.04 0.09 0.59 -0.51 4.01 4.14 2k7oA1 ASP 23 H -0.01 0.02 0.13 -0.55 8.40 7.99 2k7oA1 ASP 23 HA -0.01 0.05 0.48 -0.75 4.63 4.39 2k7oA1 ASP 23 HB2 0.02 -0.04 0.05 -0.04 2.71 2.69 2k7oA1 ASP 23 HB3 0.02 0.09 -0.00 -0.04 2.70 2.77 2k7oA1 LYS 24 H 0.00 0.05 0.12 -0.55 8.42 8.04 2k7oA1 LYS 24 HA -0.06 0.21 0.34 -0.75 4.32 4.06 2k7oA1 LYS 24 HB2 0.07 -0.05 0.08 -0.04 1.87 1.93 2k7oA1 LYS 24 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 2k7oA1 LYS 24 HG2 -0.13 0.10 -0.01 -0.04 1.46 1.37 2k7oA1 LYS 24 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.42 2k7oA1 LYS 24 HD2 0.06 -0.05 0.02 -0.04 1.69 1.67 2k7oA1 LYS 24 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2k7oA1 LYS 24 HE2 -0.10 0.09 0.02 -0.04 2.99 2.96 2k7oA1 LYS 24 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2k7oA1 HIS 25 H 0.00 0.17 0.09 -0.55 8.41 8.13 2k7oA1 HIS 25 HA 0.26 -0.04 0.28 -0.75 4.63 4.38 2k7oA1 HIS 25 HB2 0.09 -0.04 -0.40 -0.04 3.26 2.87 2k7oA1 HIS 25 HB3 0.07 0.12 0.35 -0.04 3.20 3.70 2k7oA1 HIS 25 HD2 0.10 -0.02 0.14 -0.04 6.97 7.14 2k7oA1 HIS 25 HE1 -0.73 0.02 0.01 -0.04 7.75 7.00 2k7oA1 LYS 26 H -0.01 0.22 -0.06 -0.55 8.42 8.01 2k7oA1 LYS 26 HA 0.08 0.00 0.57 -0.75 4.32 4.22 2k7oA1 LYS 26 HB2 0.07 0.08 -0.32 -0.04 1.87 1.65 2k7oA1 LYS 26 HB3 0.02 0.20 0.01 -0.04 1.79 1.98 2k7oA1 LYS 26 HG2 0.02 -0.07 -0.34 -0.04 1.46 1.03 2k7oA1 LYS 26 HG3 0.05 -0.04 -0.08 -0.04 1.46 1.35 2k7oA1 LYS 26 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 2k7oA1 LYS 26 HD3 0.03 0.04 -0.06 -0.04 1.68 1.65 2k7oA1 LYS 26 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 2k7oA1 LYS 26 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 2k7oA1 LEU 27 H 0.06 0.25 0.05 -0.55 8.37 8.18 2k7oA1 LEU 27 HA -0.01 0.18 0.85 -0.75 4.35 4.61 2k7oA1 LEU 27 HB2 0.10 0.21 0.25 -0.04 1.64 2.16 2k7oA1 LEU 27 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.65 2k7oA1 LEU 27 HG -0.00 0.06 -0.03 -0.04 1.64 1.62 2k7oA1 LEU 27 HD13 -0.16 0.02 -0.21 -0.04 0.93 0.54 2k7oA1 LEU 27 HD23 0.13 0.01 -0.05 -0.04 0.89 0.94 2k7oA1 LYS 28 H -0.01 0.24 0.20 -0.55 8.42 8.30 2k7oA1 LYS 28 HA 0.01 0.20 0.63 -0.75 4.32 4.40 2k7oA1 LYS 28 HB2 -0.01 0.16 0.08 -0.04 1.87 2.06 2k7oA1 LYS 28 HB3 -0.01 -0.13 0.11 -0.04 1.79 1.71 2k7oA1 LYS 28 HG2 -0.00 -0.27 0.14 -0.04 1.46 1.29 2k7oA1 LYS 28 HG3 0.00 0.12 0.11 -0.04 1.46 1.66 2k7oA1 LYS 28 HD2 -0.01 0.09 0.02 -0.04 1.69 1.75 2k7oA1 LYS 28 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2k7oA1 LYS 28 HE2 -0.00 -0.06 0.04 -0.04 2.99 2.92 2k7oA1 LYS 28 HE3 -0.00 0.05 0.04 -0.04 2.99 3.04 2k7oA1 LYS 29 H 0.00 0.27 0.19 -0.55 8.42 8.33 2k7oA1 LYS 29 HA -0.01 0.12 0.38 -0.75 4.32 4.06 2k7oA1 LYS 29 HB2 0.00 0.15 0.15 -0.04 1.87 2.13 2k7oA1 LYS 29 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 2k7oA1 LYS 29 HG2 -0.00 -0.02 -0.22 -0.04 1.46 1.18 2k7oA1 LYS 29 HG3 -0.01 0.03 0.00 -0.04 1.46 1.44 2k7oA1 LYS 29 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.49 2k7oA1 LYS 29 HD3 0.00 0.07 -0.03 -0.04 1.68 1.68 2k7oA1 LYS 29 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 2k7oA1 LYS 29 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2k7oA1 SER 30 H -0.00 0.10 -0.16 -0.55 8.46 7.85 2k7oA1 SER 30 HA -0.00 0.11 0.40 -0.75 4.49 4.25 2k7oA1 SER 30 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 2k7oA1 SER 30 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2k7oA1 GLU 31 H -0.00 -0.02 -0.37 -0.55 8.60 7.66 2k7oA1 GLU 31 HA 0.00 0.11 0.45 -0.75 4.29 4.10 2k7oA1 GLU 31 HB2 -0.04 0.01 0.16 -0.04 2.09 2.18 2k7oA1 GLU 31 HB3 0.01 -0.03 0.21 -0.04 1.99 2.13 2k7oA1 GLU 31 HG2 0.13 -0.01 -0.09 -0.04 2.34 2.32 2k7oA1 GLU 31 HG3 -0.10 0.04 0.11 -0.04 2.34 2.34 2k7oA1 LEU 32 H 0.01 0.60 -0.21 -0.55 8.37 8.23 2k7oA1 LEU 32 HA 0.02 0.01 0.38 -0.75 4.35 4.01 2k7oA1 LEU 32 HB2 -0.01 -0.01 -0.04 -0.04 1.64 1.54 2k7oA1 LEU 32 HB3 -0.02 0.08 0.13 -0.04 1.64 1.79 2k7oA1 LEU 32 HG -0.10 0.01 -0.22 -0.04 1.64 1.29 2k7oA1 LEU 32 HD13 -0.20 -0.01 -0.00 -0.04 0.93 0.67 2k7oA1 LEU 32 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 2k7oA1 LYS 33 H 0.01 0.52 -0.22 -0.55 8.42 8.16 2k7oA1 LYS 33 HA -0.00 0.03 0.39 -0.75 4.32 3.98 2k7oA1 LYS 33 HB2 0.00 -0.04 0.10 -0.04 1.87 1.90 2k7oA1 LYS 33 HB3 0.01 0.11 0.13 -0.04 1.79 2.00 2k7oA1 LYS 33 HG2 0.01 0.04 -0.18 -0.04 1.46 1.29 2k7oA1 LYS 33 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 2k7oA1 LYS 33 HD2 0.00 -0.09 -0.05 -0.04 1.69 1.51 2k7oA1 LYS 33 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 2k7oA1 LYS 33 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 2k7oA1 LYS 33 HE3 0.01 0.03 -0.10 -0.04 2.99 2.88 2k7oA1 GLU 34 H 0.04 0.34 -0.29 -0.55 8.60 8.15 2k7oA1 GLU 34 HA 0.05 0.03 0.40 -0.75 4.29 4.01 2k7oA1 GLU 34 HB2 0.04 -0.00 0.12 -0.04 2.09 2.20 2k7oA1 GLU 34 HB3 0.14 0.09 0.14 -0.04 1.99 2.32 2k7oA1 GLU 34 HG2 0.03 0.00 -0.02 -0.04 2.34 2.31 2k7oA1 GLU 34 HG3 0.16 -0.01 -0.17 -0.04 2.34 2.28 2k7oA1 LEU 35 H 0.15 0.52 -0.13 -0.55 8.37 8.36 2k7oA1 LEU 35 HA -0.17 0.01 0.40 -0.75 4.35 3.84 2k7oA1 LEU 35 HB2 -0.12 0.03 0.10 -0.04 1.64 1.62 2k7oA1 LEU 35 HB3 -0.04 0.08 0.17 -0.04 1.64 1.80 2k7oA1 LEU 35 HG -0.38 -0.05 0.03 -0.04 1.64 1.20 2k7oA1 LEU 35 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.51 2k7oA1 LEU 35 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 2k7oA1 ILE 36 H -0.02 0.55 -0.12 -0.55 8.25 8.12 2k7oA1 ILE 36 HA 0.02 -0.13 0.41 -0.75 4.18 3.73 2k7oA1 ILE 36 HB 0.00 0.05 0.13 -0.04 1.89 2.03 2k7oA1 ILE 36 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.41 2k7oA1 ILE 36 HG13 -0.09 0.07 0.09 -0.04 1.21 1.25 2k7oA1 ILE 36 HG23 0.05 0.01 -0.05 -0.04 0.93 0.90 2k7oA1 ILE 36 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 2k7oA1 ASN 37 H 0.01 0.43 -0.21 -0.55 8.53 8.21 2k7oA1 ASN 37 HA -0.01 0.05 0.31 -0.75 4.76 4.36 2k7oA1 ASN 37 HB2 0.01 -0.01 0.10 -0.04 2.88 2.93 2k7oA1 ASN 37 HB3 0.02 0.02 0.13 -0.04 2.79 2.91 2k7oA1 ASN 37 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 2k7oA1 ASN 37 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.63 2k7oA1 ASN 38 H 0.01 0.54 -0.19 -0.55 8.53 8.34 2k7oA1 ASN 38 HA -0.02 0.03 0.54 -0.75 4.76 4.55 2k7oA1 ASN 38 HB2 0.05 0.04 0.13 -0.04 2.88 3.07 2k7oA1 ASN 38 HB3 0.04 -0.07 -0.02 -0.04 2.79 2.70 2k7oA1 ASN 38 HD21 0.17 -0.02 -0.06 -0.04 7.03 7.08 2k7oA1 ASN 38 HD22 0.06 -0.07 -0.02 -0.04 7.74 7.67 2k7oA1 GLU 39 H -0.05 0.73 0.06 -0.55 8.60 8.80 2k7oA1 GLU 39 HA -0.03 0.06 0.67 -0.75 4.29 4.24 2k7oA1 GLU 39 HB2 -0.05 0.06 0.17 -0.04 2.09 2.23 2k7oA1 GLU 39 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 2k7oA1 GLU 39 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 2k7oA1 GLU 39 HG3 -0.14 -0.01 0.00 -0.04 2.34 2.15 2k7oA1 LEU 40 H 0.02 0.13 0.10 -0.55 8.37 8.07 2k7oA1 LEU 40 HA 0.08 -0.03 0.66 -0.75 4.35 4.31 2k7oA1 LEU 40 HB2 0.12 -0.04 0.08 -0.04 1.64 1.76 2k7oA1 LEU 40 HB3 0.12 -0.02 0.24 -0.04 1.64 1.95 2k7oA1 LEU 40 HG 0.10 0.05 -0.17 -0.04 1.64 1.58 2k7oA1 LEU 40 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.95 2k7oA1 LEU 40 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 2k7oA1 SER 41 H -0.09 -0.01 0.24 -0.55 8.46 8.05 2k7oA1 SER 41 HA -0.01 0.38 0.84 -0.75 4.49 4.95 2k7oA1 SER 41 HB2 -0.06 -0.10 0.09 -0.04 3.95 3.85 2k7oA1 SER 41 HB3 -0.09 0.29 -0.26 -0.04 3.93 3.83 2k7oA1 HIS 42 H -0.28 0.10 0.23 -0.55 8.41 7.92 2k7oA1 HIS 42 HA -0.18 0.11 0.45 -0.75 4.63 4.25 2k7oA1 HIS 42 HB2 -0.42 -0.02 0.13 -0.04 3.26 2.91 2k7oA1 HIS 42 HB3 -0.51 -0.00 0.11 -0.04 3.20 2.75 2k7oA1 HIS 42 HD2 -0.09 0.02 -0.04 -0.04 6.97 6.82 2k7oA1 HIS 42 HE1 -0.01 -0.01 0.06 -0.04 7.75 7.74 2k7oA1 PHE 43 H 0.08 -0.04 -0.31 -0.55 8.34 7.51 2k7oA1 PHE 43 HA 0.01 0.19 0.80 -0.75 4.62 4.86 2k7oA1 PHE 43 HB2 0.00 -0.03 -0.02 -0.04 3.15 3.07 2k7oA1 PHE 43 HB3 -0.01 0.01 0.05 -0.04 3.06 3.07 2k7oA1 PHE 43 HD2 0.01 -0.00 0.01 -0.04 7.28 7.25 2k7oA1 PHE 43 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 2k7oA1 PHE 43 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 2k7oA1 LEU 44 H 0.09 0.04 -0.31 -0.55 8.37 7.65 2k7oA1 LEU 44 HA 0.06 0.08 0.70 -0.75 4.35 4.43 2k7oA1 LEU 44 HB2 0.07 0.01 -0.23 -0.04 1.64 1.45 2k7oA1 LEU 44 HB3 0.08 0.06 -0.11 -0.04 1.64 1.63 2k7oA1 LEU 44 HG 0.05 0.15 -0.27 -0.04 1.64 1.53 2k7oA1 LEU 44 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 2k7oA1 LEU 44 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 2k7oA1 GLU 45 H 0.03 0.02 -0.05 -0.55 8.60 8.06 2k7oA1 GLU 45 HA 0.02 0.30 0.83 -0.75 4.29 4.69 2k7oA1 GLU 45 HB2 0.01 -0.09 0.14 -0.04 2.09 2.11 2k7oA1 GLU 45 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 2k7oA1 GLU 45 HG2 0.01 0.11 -0.04 -0.04 2.34 2.38 2k7oA1 GLU 45 HG3 0.01 0.00 -0.48 -0.04 2.34 1.84 2k7oA1 GLU 46 H 0.01 0.08 0.09 -0.55 8.60 8.23 2k7oA1 GLU 46 HA 0.01 -0.01 0.28 -0.75 4.29 3.82 2k7oA1 GLU 46 HB2 0.02 0.23 -0.17 -0.04 2.09 2.14 2k7oA1 GLU 46 HB3 0.02 -0.19 0.19 -0.04 1.99 1.97 2k7oA1 GLU 46 HG2 0.01 0.01 0.04 -0.04 2.34 2.37 2k7oA1 GLU 46 HG3 0.02 -0.07 -0.11 -0.04 2.34 2.13 2k7oA1 ILE 47 H 0.02 0.03 0.14 -0.55 8.25 7.89 2k7oA1 ILE 47 HA 0.01 -0.14 0.37 -0.75 4.18 3.67 2k7oA1 ILE 47 HB 0.02 0.32 -0.12 -0.04 1.89 2.07 2k7oA1 ILE 47 HG12 0.02 -0.11 -0.02 -0.04 1.49 1.34 2k7oA1 ILE 47 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.12 2k7oA1 ILE 47 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.87 2k7oA1 ILE 47 HD13 0.03 0.04 -0.07 -0.04 0.88 0.84 2k7oA1 LYS 48 H 0.01 -0.03 0.02 -0.55 8.42 7.87 2k7oA1 LYS 48 HA 0.01 0.30 0.77 -0.75 4.32 4.64 2k7oA1 LYS 48 HB2 0.01 0.03 0.07 -0.04 1.87 1.93 2k7oA1 LYS 48 HB3 0.01 0.04 -0.11 -0.04 1.79 1.69 2k7oA1 LYS 48 HG2 0.01 -0.14 0.03 -0.04 1.46 1.31 2k7oA1 LYS 48 HG3 0.01 -0.01 -0.29 -0.04 1.46 1.13 2k7oA1 LYS 48 HD2 0.00 0.05 -0.04 -0.04 1.69 1.66 2k7oA1 LYS 48 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 2k7oA1 LYS 48 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2k7oA1 LYS 48 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2k7oA1 GLU 49 H 0.01 -0.01 0.08 -0.55 8.60 8.13 2k7oA1 GLU 49 HA 0.00 0.27 0.82 -0.75 4.29 4.64 2k7oA1 GLU 49 HB2 0.00 0.16 -0.10 -0.04 2.09 2.11 2k7oA1 GLU 49 HB3 0.01 -0.11 0.05 -0.04 1.99 1.90 2k7oA1 GLU 49 HG2 0.00 -0.45 0.02 -0.04 2.34 1.88 2k7oA1 GLU 49 HG3 0.00 0.12 0.14 -0.04 2.34 2.57 2k7oA1 GLN 50 H 0.00 0.27 0.14 -0.55 8.47 8.34 2k7oA1 GLN 50 HA 0.00 0.14 0.42 -0.75 4.36 4.16 2k7oA1 GLN 50 HB2 0.00 0.00 0.14 -0.04 2.15 2.25 2k7oA1 GLN 50 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 2k7oA1 GLN 50 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 2k7oA1 GLN 50 HG3 0.00 0.01 0.07 -0.04 2.39 2.44 2k7oA1 GLN 50 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 2k7oA1 GLN 50 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2k7oA1 GLU 51 H 0.00 0.14 -0.13 -0.55 8.60 8.06 2k7oA1 GLU 51 HA 0.01 0.09 0.39 -0.75 4.29 4.01 2k7oA1 GLU 51 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 2k7oA1 GLU 51 HB3 0.01 0.08 0.02 -0.04 1.99 2.05 2k7oA1 GLU 51 HG2 0.00 -0.08 0.07 -0.04 2.34 2.29 2k7oA1 GLU 51 HG3 0.00 0.08 0.03 -0.04 2.34 2.41 2k7oA1 VAL 52 H 0.01 0.17 -0.48 -0.55 8.24 7.38 2k7oA1 VAL 52 HA 0.01 0.10 0.45 -0.75 4.13 3.94 2k7oA1 VAL 52 HB 0.01 0.13 0.18 -0.04 2.12 2.40 2k7oA1 VAL 52 HG13 0.02 0.00 0.03 -0.04 0.97 0.97 2k7oA1 VAL 52 HG23 0.01 -0.02 0.06 -0.04 0.95 0.95 2k7oA1 VAL 53 H 0.01 0.27 -0.25 -0.55 8.24 7.72 2k7oA1 VAL 53 HA 0.01 0.07 0.49 -0.75 4.13 3.95 2k7oA1 VAL 53 HB 0.00 0.11 0.20 -0.04 2.12 2.39 2k7oA1 VAL 53 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2k7oA1 VAL 53 HG23 0.01 0.03 0.01 -0.04 0.95 0.95 2k7oA1 ASP 54 H 0.01 0.61 -0.02 -0.55 8.40 8.44 2k7oA1 ASP 54 HA 0.01 -0.00 0.38 -0.75 4.63 4.26 2k7oA1 ASP 54 HB2 0.01 0.07 0.16 -0.04 2.71 2.90 2k7oA1 ASP 54 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2k7oA1 LYS 55 H 0.01 0.45 -0.27 -0.55 8.42 8.05 2k7oA1 LYS 55 HA 0.01 0.05 0.46 -0.75 4.32 4.09 2k7oA1 LYS 55 HB2 0.01 0.06 0.16 -0.04 1.87 2.06 2k7oA1 LYS 55 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 2k7oA1 LYS 55 HG2 0.01 0.15 0.12 -0.04 1.46 1.69 2k7oA1 LYS 55 HG3 0.01 -0.04 0.02 -0.04 1.46 1.42 2k7oA1 LYS 55 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2k7oA1 LYS 55 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2k7oA1 LYS 55 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2k7oA1 LYS 55 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2k7oA1 VAL 56 H 0.02 0.43 -0.09 -0.55 8.24 8.04 2k7oA1 VAL 56 HA 0.03 0.04 0.39 -0.75 4.13 3.84 2k7oA1 VAL 56 HB 0.02 0.04 0.19 -0.04 2.12 2.33 2k7oA1 VAL 56 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 2k7oA1 VAL 56 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 2k7oA1 MET 57 H 0.01 0.92 -0.08 -0.55 8.47 8.77 2k7oA1 MET 57 HA -0.01 -0.01 0.38 -0.75 4.52 4.13 2k7oA1 MET 57 HB2 -0.01 0.10 0.07 -0.04 2.15 2.28 2k7oA1 MET 57 HB3 0.00 0.01 0.07 -0.04 2.03 2.07 2k7oA1 MET 57 HG2 -0.02 -0.03 -0.03 -0.04 2.63 2.51 2k7oA1 MET 57 HG3 -0.01 -0.09 -0.02 -0.04 2.56 2.40 2k7oA1 MET 57 HE3 0.01 -0.03 -0.35 -0.04 2.10 1.68 2k7oA1 GLU 58 H 0.01 0.57 -0.14 -0.55 8.60 8.49 2k7oA1 GLU 58 HA 0.01 -0.07 0.40 -0.75 4.29 3.88 2k7oA1 GLU 58 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 2k7oA1 GLU 58 HB3 0.01 -0.03 0.04 -0.04 1.99 1.98 2k7oA1 GLU 58 HG2 0.01 0.03 0.15 -0.04 2.34 2.48 2k7oA1 GLU 58 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 2k7oA1 THR 59 H 0.02 0.46 -0.30 -0.55 8.28 7.92 2k7oA1 THR 59 HA 0.02 0.03 0.37 -0.75 4.39 4.05 2k7oA1 THR 59 HB 0.03 0.05 0.13 -0.04 4.32 4.49 2k7oA1 THR 59 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 2k7oA1 LEU 60 H 0.03 0.61 -0.22 -0.55 8.37 8.25 2k7oA1 LEU 60 HA 0.07 -0.03 0.36 -0.75 4.35 4.00 2k7oA1 LEU 60 HB2 0.06 0.06 0.08 -0.04 1.64 1.80 2k7oA1 LEU 60 HB3 0.01 0.06 0.15 -0.04 1.64 1.82 2k7oA1 LEU 60 HG 0.17 -0.02 0.02 -0.04 1.64 1.76 2k7oA1 LEU 60 HD13 -0.24 -0.02 -0.06 -0.04 0.93 0.58 2k7oA1 LEU 60 HD23 0.02 -0.04 -0.27 -0.04 0.89 0.56 2k7oA1 ASP 61 H 0.02 0.66 -0.20 -0.55 8.40 8.33 2k7oA1 ASP 61 HA 0.03 -0.13 0.44 -0.75 4.63 4.22 2k7oA1 ASP 61 HB2 0.02 0.29 0.22 -0.04 2.71 3.20 2k7oA1 ASP 61 HB3 0.02 -0.43 0.13 -0.04 2.70 2.38 2k7oA1 GLU 62 H 0.03 0.12 0.37 -0.55 8.60 8.57 2k7oA1 GLU 62 HA 0.02 0.20 0.42 -0.75 4.29 4.18 2k7oA1 GLU 62 HB2 0.02 -0.18 0.19 -0.04 2.09 2.09 2k7oA1 GLU 62 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 2k7oA1 GLU 62 HG2 0.01 0.08 0.09 -0.04 2.34 2.48 2k7oA1 GLU 62 HG3 0.02 0.15 0.19 -0.04 2.34 2.67 2k7oA1 ASP 63 H 0.02 -0.05 -0.08 -0.55 8.40 7.74 2k7oA1 ASP 63 HA 0.02 0.25 0.70 -0.75 4.63 4.84 2k7oA1 ASP 63 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 2k7oA1 ASP 63 HB3 0.02 0.01 0.05 -0.04 2.70 2.75 2k7oA1 GLY 64 H 0.02 0.19 -0.48 -0.55 8.43 7.62 2k7oA1 GLY 64 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 2k7oA1 GLY 64 HA3 0.01 0.15 0.42 -0.51 4.01 4.09 2k7oA1 ASP 65 H 0.02 -0.03 -0.29 -0.55 8.40 7.56 2k7oA1 ASP 65 HA 0.02 0.17 0.36 -0.75 4.63 4.43 2k7oA1 ASP 65 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 2k7oA1 ASP 65 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 2k7oA1 GLY 66 H 0.02 0.00 -0.72 -0.55 8.43 7.19 2k7oA1 GLY 66 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 2k7oA1 GLY 66 HA3 0.02 0.15 0.53 -0.51 4.01 4.20 2k7oA1 GLU 67 H 0.03 0.03 -0.80 -0.55 8.60 7.31 2k7oA1 GLU 67 HA 0.02 0.19 0.82 -0.75 4.29 4.57 2k7oA1 GLU 67 HB2 0.04 -0.04 -0.11 -0.04 2.09 1.94 2k7oA1 GLU 67 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 2k7oA1 GLU 67 HG2 0.02 -0.06 -0.11 -0.04 2.34 2.15 2k7oA1 GLU 67 HG3 0.02 0.03 -0.33 -0.04 2.34 2.02 2k7oA1 CYS 68 H 0.05 0.57 0.16 -0.55 8.50 8.73 2k7oA1 CYS 68 HA 0.06 0.07 0.89 -0.75 4.58 4.86 2k7oA1 CYS 68 HB2 0.03 0.04 -0.08 -0.04 2.97 2.92 2k7oA1 CYS 68 HB3 0.10 -0.01 0.15 -0.04 2.97 3.17 2k7oA1 ASP 69 H 0.08 0.14 0.06 -0.55 8.40 8.13 2k7oA1 ASP 69 HA 0.12 0.20 0.43 -0.75 4.63 4.62 2k7oA1 ASP 69 HB2 0.08 -0.11 0.12 -0.04 2.71 2.76 2k7oA1 ASP 69 HB3 0.13 -0.05 0.16 -0.04 2.70 2.89 2k7oA1 PHE 70 H 0.15 0.23 0.16 -0.55 8.34 8.32 2k7oA1 PHE 70 HA -0.29 0.14 0.38 -0.75 4.62 4.09 2k7oA1 PHE 70 HB2 -0.79 0.07 0.13 -0.04 3.15 2.52 2k7oA1 PHE 70 HB3 0.02 -0.04 0.13 -0.04 3.06 3.13 2k7oA1 PHE 70 HD2 -0.97 -0.01 -0.04 -0.04 7.28 6.22 2k7oA1 PHE 70 HE2 -0.39 0.03 -0.04 -0.04 7.38 6.94 2k7oA1 PHE 70 HZ -0.10 0.02 -0.03 -0.04 7.32 7.18 2k7oA1 GLN 71 H 0.12 0.07 -0.10 -0.55 8.47 8.01 2k7oA1 GLN 71 HA -0.17 0.14 0.38 -0.75 4.36 3.96 2k7oA1 GLN 71 HB2 0.03 -0.12 0.11 -0.04 2.15 2.13 2k7oA1 GLN 71 HB3 -0.00 0.09 0.02 -0.04 2.02 2.09 2k7oA1 GLN 71 HG2 0.15 -0.09 0.09 -0.04 2.40 2.51 2k7oA1 GLN 71 HG3 0.08 0.07 0.05 -0.04 2.39 2.54 2k7oA1 GLN 71 HE21 0.29 -0.03 -0.01 -0.04 6.97 7.18 2k7oA1 GLN 71 HE22 0.17 0.05 -0.02 -0.04 7.69 7.85 2k7oA1 GLU 72 H 0.02 0.03 -0.17 -0.55 8.60 7.94 2k7oA1 GLU 72 HA -0.01 0.10 0.43 -0.75 4.29 4.05 2k7oA1 GLU 72 HB2 0.06 -0.05 0.10 -0.04 2.09 2.16 2k7oA1 GLU 72 HB3 0.04 0.11 0.04 -0.04 1.99 2.14 2k7oA1 GLU 72 HG2 0.02 0.10 0.12 -0.04 2.34 2.54 2k7oA1 GLU 72 HG3 0.03 -0.05 0.10 -0.04 2.34 2.37 2k7oA1 PHE 73 H 0.10 0.51 -0.39 -0.55 8.34 8.01 2k7oA1 PHE 73 HA 0.02 -0.02 0.29 -0.75 4.62 4.15 2k7oA1 PHE 73 HB2 0.07 0.07 -0.02 -0.04 3.15 3.22 2k7oA1 PHE 73 HB3 -0.27 0.12 0.15 -0.04 3.06 3.01 2k7oA1 PHE 73 HD2 -0.12 0.01 -0.13 -0.04 7.28 7.00 2k7oA1 PHE 73 HE2 0.07 0.01 -0.06 -0.04 7.38 7.36 2k7oA1 PHE 73 HZ 0.14 0.03 -0.05 -0.04 7.32 7.40 2k7oA1 MET 74 H -0.18 0.47 -0.41 -0.55 8.47 7.81 2k7oA1 MET 74 HA -0.23 0.02 0.42 -0.75 4.52 3.98 2k7oA1 MET 74 HB2 -0.21 0.19 0.17 -0.04 2.15 2.26 2k7oA1 MET 74 HB3 -0.17 -0.05 0.05 -0.04 2.03 1.82 2k7oA1 MET 74 HG2 -0.71 0.18 0.10 -0.04 2.63 2.15 2k7oA1 MET 74 HG3 -0.45 -0.05 0.03 -0.04 2.56 2.05 2k7oA1 MET 74 HE3 -0.07 -0.00 0.01 -0.04 2.10 1.99 2k7oA1 ALA 75 H -0.10 0.34 -0.23 -0.55 8.40 7.86 2k7oA1 ALA 75 HA -0.09 0.01 0.46 -0.75 4.34 3.97 2k7oA1 ALA 75 HB3 -0.03 0.00 0.17 -0.04 1.41 1.52 2k7oA1 PHE 76 H 0.01 0.57 -0.00 -0.55 8.34 8.37 2k7oA1 PHE 76 HA -0.13 0.01 0.36 -0.75 4.62 4.11 2k7oA1 PHE 76 HB2 -0.12 -0.02 0.07 -0.04 3.15 3.03 2k7oA1 PHE 76 HB3 -0.33 0.12 0.10 -0.04 3.06 2.90 2k7oA1 PHE 76 HD2 -0.18 0.03 -0.14 -0.04 7.28 6.94 2k7oA1 PHE 76 HE2 -0.06 0.01 -0.06 -0.04 7.38 7.23 2k7oA1 PHE 76 HZ -0.03 0.04 -0.04 -0.04 7.32 7.24 2k7oA1 VAL 77 H -0.25 0.49 -0.39 -0.55 8.24 7.53 2k7oA1 VAL 77 HA -0.20 0.00 0.38 -0.75 4.13 3.56 2k7oA1 VAL 77 HB -0.23 0.12 0.22 -0.04 2.12 2.18 2k7oA1 VAL 77 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.75 2k7oA1 VAL 77 HG23 -0.55 0.01 0.01 -0.04 0.95 0.38 2k7oA1 SER 78 H -0.17 0.66 -0.09 -0.55 8.46 8.31 2k7oA1 SER 78 HA -0.12 -0.00 0.48 -0.75 4.49 4.09 2k7oA1 SER 78 HB2 -0.11 0.09 0.25 -0.04 3.95 4.15 2k7oA1 SER 78 HB3 -0.09 -0.08 0.06 -0.04 3.93 3.77 2k7oA1 MET 79 H -0.20 1.09 0.08 -0.55 8.47 8.89 2k7oA1 MET 79 HA -0.17 -0.04 0.35 -0.75 4.52 3.91 2k7oA1 MET 79 HB2 -0.19 -0.01 0.04 -0.04 2.15 1.95 2k7oA1 MET 79 HB3 -0.50 0.11 0.12 -0.04 2.03 1.73 2k7oA1 MET 79 HG2 -0.23 -0.01 -0.13 -0.04 2.63 2.22 2k7oA1 MET 79 HG3 -0.14 -0.02 -0.00 -0.04 2.56 2.36 2k7oA1 MET 79 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.98 2k7oA1 VAL 80 H -0.40 0.57 -0.39 -0.55 8.24 7.47 2k7oA1 VAL 80 HA -0.27 -0.02 0.38 -0.75 4.13 3.46 2k7oA1 VAL 80 HB -0.24 0.25 0.14 -0.04 2.12 2.24 2k7oA1 VAL 80 HG13 -0.16 -0.03 -0.02 -0.04 0.97 0.72 2k7oA1 VAL 80 HG23 -0.48 0.02 0.03 -0.04 0.95 0.47 2k7oA1 THR 81 H -0.18 0.40 -0.51 -0.55 8.28 7.44 2k7oA1 THR 81 HA -0.12 0.04 0.61 -0.75 4.39 4.17 2k7oA1 THR 81 HB -0.10 0.01 0.21 -0.04 4.32 4.39 2k7oA1 THR 81 HG23 -0.07 -0.03 -0.01 -0.04 1.22 1.07 2k7oA1 THR 82 H -0.13 0.68 0.16 -0.55 8.28 8.44 2k7oA1 THR 82 HA -0.11 0.04 0.42 -0.75 4.39 3.98 2k7oA1 THR 82 HB -0.09 -0.05 0.05 -0.04 4.32 4.20 2k7oA1 THR 82 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.06 2k7oA1 ALA 83 H -0.17 0.53 -0.38 -0.55 8.40 7.83 2k7oA1 ALA 83 HA -0.17 -0.03 0.46 -0.75 4.34 3.84 2k7oA1 ALA 83 HB3 -0.15 -0.05 0.03 -0.04 1.41 1.19 2k7oA1 CYS 84 H -0.17 0.27 -0.21 -0.55 8.50 7.85 2k7oA1 CYS 84 HA -0.10 -0.04 0.55 -0.75 4.58 4.23 2k7oA1 CYS 84 HB2 -0.12 0.12 0.20 -0.04 2.97 3.13 2k7oA1 CYS 84 HB3 -0.07 -0.02 0.03 -0.04 2.97 2.87 2k7oA1 HIS 85 H 0.04 0.04 0.16 -0.55 8.41 8.11 2k7oA1 HIS 85 HA 0.01 0.15 0.51 -0.75 4.63 4.55 2k7oA1 HIS 85 HB2 0.04 -0.04 0.03 -0.04 3.26 3.25 2k7oA1 HIS 85 HB3 0.02 -0.04 0.06 -0.04 3.20 3.21 2k7oA1 HIS 85 HD2 0.00 -0.04 0.07 -0.04 6.97 6.96 2k7oA1 HIS 85 HE1 -0.01 -0.04 0.00 -0.04 7.75 7.66 2k7oA1 GLU 86 H 0.15 0.12 0.13 -0.55 8.60 8.45 2k7oA1 GLU 86 HA 0.19 0.07 0.50 -0.75 4.29 4.29 2k7oA1 GLU 86 HB2 0.09 0.01 0.20 -0.04 2.09 2.35 2k7oA1 GLU 86 HB3 0.14 -0.08 0.03 -0.04 1.99 2.04 2k7oA1 GLU 86 HG2 0.10 0.03 0.03 -0.04 2.34 2.47 2k7oA1 GLU 86 HG3 0.07 0.06 0.08 -0.04 2.34 2.51 2k7oA1 PHE 87 H 0.19 0.24 0.26 -0.55 8.34 8.47 2k7oA1 PHE 87 HA -0.04 0.17 0.74 -0.75 4.62 4.73 2k7oA1 PHE 87 HB2 -0.10 0.09 0.05 -0.04 3.15 3.14 2k7oA1 PHE 87 HB3 -0.37 0.01 0.08 -0.04 3.06 2.74 2k7oA1 PHE 87 HD2 -0.24 0.01 -0.03 -0.04 7.28 6.99 2k7oA1 PHE 87 HE2 -0.07 0.01 0.02 -0.04 7.38 7.29 2k7oA1 PHE 87 HZ -0.03 0.00 0.01 -0.04 7.32 7.26 2k7oA1 PHE 88 H 0.24 0.06 -0.10 -0.55 8.34 7.98 2k7oA1 PHE 88 HA 0.05 0.21 0.60 -0.75 4.62 4.74 2k7oA1 PHE 88 HB2 0.03 -0.02 0.05 -0.04 3.15 3.17 2k7oA1 PHE 88 HB3 0.03 0.04 0.15 -0.04 3.06 3.23 2k7oA1 PHE 88 HD2 0.07 -0.02 0.06 -0.04 7.28 7.34 2k7oA1 PHE 88 HE2 0.05 0.03 0.00 -0.04 7.38 7.42 2k7oA1 PHE 88 HZ 0.04 0.02 -0.01 -0.04 7.32 7.34 2k7oA1 GLU 89 H -0.03 0.10 -0.69 -0.55 8.60 7.44 2k7oA1 GLU 89 HA 0.03 0.13 0.55 -0.75 4.29 4.24 2k7oA1 GLU 89 HB2 -0.03 0.07 -0.03 -0.04 2.09 2.07 2k7oA1 GLU 89 HB3 -0.00 -0.01 0.06 -0.04 1.99 1.99 2k7oA1 GLU 89 HG2 0.04 0.02 -0.05 -0.04 2.34 2.30 2k7oA1 GLU 89 HG3 0.06 -0.12 -0.14 -0.04 2.34 2.10 2k7oA1 HIS 90 H -0.15 0.17 -0.36 -0.55 8.41 7.53 2k7oA1 HIS 90 HA -0.13 0.10 0.74 -0.75 4.63 4.59 2k7oA1 HIS 90 HB2 -0.37 -0.03 0.00 -0.04 3.26 2.83 2k7oA1 HIS 90 HB3 -0.54 0.09 0.06 -0.04 3.20 2.77 2k7oA1 HIS 90 HD2 -0.11 0.01 -0.11 -0.04 6.97 6.72 2k7oA1 HIS 90 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.64 2k7oA1 GLU 91 H -0.72 0.11 0.04 -0.55 8.60 7.48 2k7oA1 GLU 91 HA -0.17 0.11 0.13 -0.75 4.29 3.60 2k7oA1 GLU 91 HB2 -0.47 -0.01 0.08 -0.04 2.09 1.65 2k7oA1 GLU 91 HB3 -0.18 0.02 0.06 -0.04 1.99 1.85 2k7oA1 GLU 91 HG2 -0.12 0.03 0.01 -0.04 2.34 2.22 2k7oA1 GLU 91 HG3 -0.21 -0.00 0.06 -0.04 2.34 2.15