============================================================================= 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 -16.769 10.911 5.016 -99.200 -91.000 PHE 37 1.000 -12.581 21.712 -16.371 -99.200 -91.000 TYR 58 0.840 -22.532 14.190 -6.535 -99.200 -91.000 TYR 60 0.840 -20.474 20.626 -15.208 -99.200 -91.000 TYR 69 0.840 -34.326 31.612 -23.906 -99.200 -91.000 TYR 83 0.840 -27.165 33.309 -17.951 -99.200 -91.000 HIS 84 0.900 -27.046 25.064 -21.441 -99.200 -91.000 TYR 98 0.840 -25.075 28.641 -14.089 -99.200 -91.000 TYR 99 0.840 -22.012 26.883 -21.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7rA4 MET 1 HA 0.00 -0.02 0.18 -0.75 4.52 3.92 2k7rA4 MET 1 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.07 2k7rA4 MET 1 HB3 0.00 0.00 -0.02 -0.04 2.03 1.97 2k7rA4 MET 1 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 2k7rA4 MET 1 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 2k7rA4 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2k7rA4 GLU 2 H 0.00 0.21 -0.02 -0.55 8.60 8.25 2k7rA4 GLU 2 HA 0.00 0.24 0.92 -0.75 4.29 4.70 2k7rA4 GLU 2 HB2 0.00 0.00 -0.04 -0.04 2.09 2.01 2k7rA4 GLU 2 HB3 0.00 -0.05 0.18 -0.04 1.99 2.08 2k7rA4 GLU 2 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.26 2k7rA4 GLU 2 HG3 0.00 -0.03 -0.20 -0.04 2.34 2.07 2k7rA4 PRO 3 HA 0.00 0.02 0.47 -0.51 4.44 4.42 2k7rA4 PRO 3 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 2k7rA4 PRO 3 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 2k7rA4 PRO 3 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2k7rA4 PRO 3 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2k7rA4 PRO 3 HD2 0.00 0.11 0.15 -0.04 3.68 3.90 2k7rA4 PRO 3 HD3 0.00 0.21 -0.27 -0.04 3.65 3.55 2k7rA4 ILE 4 H 0.00 0.16 0.32 -0.55 8.25 8.18 2k7rA4 ILE 4 HA 0.00 0.21 0.89 -0.75 4.18 4.53 2k7rA4 ILE 4 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 2k7rA4 ILE 4 HG12 0.00 0.12 -0.27 -0.04 1.49 1.31 2k7rA4 ILE 4 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.12 2k7rA4 ILE 4 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2k7rA4 ILE 4 HD13 0.00 0.03 -0.11 -0.04 0.88 0.76 2k7rA4 GLY 5 H 0.00 0.01 0.18 -0.55 8.43 8.08 2k7rA4 GLY 5 HA2 0.00 0.13 0.71 -0.51 4.01 4.34 2k7rA4 GLY 5 HA3 0.00 0.01 0.30 -0.51 4.01 3.82 2k7rA4 ARG 6 H 0.00 0.15 0.17 -0.55 8.46 8.23 2k7rA4 ARG 6 HA 0.00 0.20 0.83 -0.75 4.34 4.62 2k7rA4 ARG 6 HB2 0.00 -0.02 0.06 -0.04 1.90 1.91 2k7rA4 ARG 6 HB3 0.00 0.02 -0.07 -0.04 1.80 1.71 2k7rA4 ARG 6 HG2 0.00 0.03 -0.08 -0.04 1.67 1.58 2k7rA4 ARG 6 HG3 0.00 0.06 -0.24 -0.04 1.67 1.45 2k7rA4 ARG 6 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.12 2k7rA4 ARG 6 HD3 0.00 0.03 -0.05 -0.04 3.22 3.16 2k7rA4 SER 7 H 0.00 0.20 0.07 -0.55 8.46 8.19 2k7rA4 SER 7 HA 0.00 0.06 0.52 -0.75 4.49 4.31 2k7rA4 SER 7 HB2 0.00 0.02 0.22 -0.04 3.95 4.15 2k7rA4 SER 7 HB3 0.00 0.06 0.12 -0.04 3.93 4.07 2k7rA4 LEU 8 H 0.00 0.48 0.26 -0.55 8.37 8.57 2k7rA4 LEU 8 HA 0.00 0.21 0.75 -0.75 4.35 4.55 2k7rA4 LEU 8 HB2 0.00 -0.00 -0.05 -0.04 1.64 1.55 2k7rA4 LEU 8 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 2k7rA4 LEU 8 HG 0.00 -0.03 0.15 -0.04 1.64 1.72 2k7rA4 LEU 8 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2k7rA4 LEU 8 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2k7rA4 GLN 9 H 0.00 0.06 -0.18 -0.55 8.47 7.80 2k7rA4 GLN 9 HA 0.00 0.13 0.85 -0.75 4.36 4.59 2k7rA4 GLN 9 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 2k7rA4 GLN 9 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2k7rA4 GLN 9 HG2 0.00 -0.08 0.13 -0.04 2.40 2.41 2k7rA4 GLN 9 HG3 0.00 0.04 0.15 -0.04 2.39 2.55 2k7rA4 GLN 9 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2k7rA4 GLN 9 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2k7rA4 GLY 10 H 0.00 0.22 0.07 -0.55 8.43 8.18 2k7rA4 GLY 10 HA2 0.00 0.24 0.78 -0.51 4.01 4.52 2k7rA4 GLY 10 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 2k7rA4 VAL 11 H 0.00 0.14 -0.12 -0.55 8.24 7.71 2k7rA4 VAL 11 HA 0.00 0.18 0.78 -0.75 4.13 4.34 2k7rA4 VAL 11 HB 0.01 0.14 0.11 -0.04 2.12 2.34 2k7rA4 VAL 11 HG13 0.00 -0.03 0.05 -0.04 0.97 0.95 2k7rA4 VAL 11 HG23 0.00 -0.01 0.01 -0.04 0.95 0.92 2k7rA4 THR 12 H 0.00 0.17 0.14 -0.55 8.28 8.05 2k7rA4 THR 12 HA 0.00 0.16 0.44 -0.75 4.39 4.24 2k7rA4 THR 12 HB 0.00 0.03 0.10 -0.04 4.32 4.41 2k7rA4 THR 12 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2k7rA4 GLY 13 H 0.01 0.02 -0.86 -0.55 8.43 7.05 2k7rA4 GLY 13 HA2 0.01 0.17 0.91 -0.51 4.01 4.58 2k7rA4 GLY 13 HA3 0.01 -0.01 0.22 -0.51 4.01 3.72 2k7rA4 ARG 14 H 0.01 0.16 -0.05 -0.55 8.46 8.03 2k7rA4 ARG 14 HA 0.01 0.20 0.77 -0.75 4.34 4.57 2k7rA4 ARG 14 HB2 0.01 -0.02 0.07 -0.04 1.90 1.93 2k7rA4 ARG 14 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 2k7rA4 ARG 14 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.53 2k7rA4 ARG 14 HG3 0.01 0.17 -0.23 -0.04 1.67 1.57 2k7rA4 ARG 14 HD2 0.01 0.23 -0.20 -0.04 3.22 3.21 2k7rA4 ARG 14 HD3 0.01 -0.23 -0.73 -0.04 3.22 2.23 2k7rA4 PRO 15 HA 0.04 0.07 0.66 -0.51 4.44 4.71 2k7rA4 PRO 15 HB2 0.09 -0.16 0.07 -0.04 2.28 2.24 2k7rA4 PRO 15 HB3 0.04 0.09 0.11 -0.04 2.02 2.23 2k7rA4 PRO 15 HG2 0.04 0.00 0.12 -0.04 2.03 2.15 2k7rA4 PRO 15 HG3 0.03 0.09 0.04 -0.04 2.03 2.16 2k7rA4 PRO 15 HD2 0.02 0.22 0.02 -0.04 3.68 3.90 2k7rA4 PRO 15 HD3 0.02 0.09 -0.14 -0.04 3.65 3.58 2k7rA4 ASP 16 H 0.05 0.25 0.24 -0.55 8.40 8.40 2k7rA4 ASP 16 HA 0.02 0.14 0.42 -0.75 4.63 4.46 2k7rA4 ASP 16 HB2 0.05 -0.01 0.11 -0.04 2.71 2.82 2k7rA4 ASP 16 HB3 0.02 0.03 0.06 -0.04 2.70 2.78 2k7rA4 PHE 17 H 0.18 0.09 -0.08 -0.55 8.34 7.97 2k7rA4 PHE 17 HA -0.02 0.11 0.35 -0.75 4.62 4.31 2k7rA4 PHE 17 HB2 -0.01 0.04 0.11 -0.04 3.15 3.25 2k7rA4 PHE 17 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.04 2k7rA4 PHE 17 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 2k7rA4 PHE 17 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 2k7rA4 PHE 17 HZ -0.01 0.04 -0.02 -0.04 7.32 7.28 2k7rA4 GLN 18 H 0.14 0.15 -0.34 -0.55 8.47 7.88 2k7rA4 GLN 18 HA -0.09 0.08 0.34 -0.75 4.36 3.93 2k7rA4 GLN 18 HB2 0.02 0.02 0.07 -0.04 2.15 2.22 2k7rA4 GLN 18 HB3 0.11 -0.02 0.07 -0.04 2.02 2.14 2k7rA4 GLN 18 HG2 0.04 0.20 0.07 -0.04 2.40 2.68 2k7rA4 GLN 18 HG3 0.00 0.03 -0.24 -0.04 2.39 2.15 2k7rA4 GLN 18 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 2k7rA4 GLN 18 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 2k7rA4 LYS 19 H -0.02 0.27 -0.38 -0.55 8.42 7.73 2k7rA4 LYS 19 HA -0.04 0.06 0.38 -0.75 4.32 3.97 2k7rA4 LYS 19 HB2 -0.02 0.10 0.17 -0.04 1.87 2.08 2k7rA4 LYS 19 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 2k7rA4 LYS 19 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 2k7rA4 LYS 19 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.44 2k7rA4 LYS 19 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 2k7rA4 LYS 19 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.61 2k7rA4 LYS 19 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2k7rA4 LYS 19 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2k7rA4 ARG 20 H -0.10 0.48 -0.05 -0.55 8.46 8.23 2k7rA4 ARG 20 HA -0.10 0.10 0.65 -0.75 4.34 4.24 2k7rA4 ARG 20 HB2 -0.12 0.00 0.10 -0.04 1.90 1.85 2k7rA4 ARG 20 HB3 -0.08 0.02 0.10 -0.04 1.80 1.80 2k7rA4 ARG 20 HG2 -0.20 0.08 0.11 -0.04 1.67 1.61 2k7rA4 ARG 20 HG3 -0.28 0.02 -0.23 -0.04 1.67 1.14 2k7rA4 ARG 20 HD2 -0.10 0.00 -0.03 -0.04 3.22 3.05 2k7rA4 ARG 20 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2k7rA4 LEU 21 H -0.25 0.28 -0.38 -0.55 8.37 7.48 2k7rA4 LEU 21 HA -0.26 0.06 0.54 -0.75 4.35 3.94 2k7rA4 LEU 21 HB2 -0.52 0.02 0.09 -0.04 1.64 1.20 2k7rA4 LEU 21 HB3 -0.24 0.08 0.24 -0.04 1.64 1.67 2k7rA4 LEU 21 HG -0.11 0.02 -0.27 -0.04 1.64 1.24 2k7rA4 LEU 21 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.76 2k7rA4 LEU 21 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 2k7rA4 GLU 22 H -0.11 0.80 0.07 -0.55 8.60 8.82 2k7rA4 GLU 22 HA -0.05 0.01 0.45 -0.75 4.29 3.95 2k7rA4 GLU 22 HB2 -0.05 0.09 0.18 -0.04 2.09 2.27 2k7rA4 GLU 22 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.92 2k7rA4 GLU 22 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.27 2k7rA4 GLU 22 HG3 -0.04 0.22 0.12 -0.04 2.34 2.59 2k7rA4 GLN 23 H -0.08 0.46 -0.32 -0.55 8.47 7.98 2k7rA4 GLN 23 HA -0.03 0.02 0.33 -0.75 4.36 3.93 2k7rA4 GLN 23 HB2 -0.06 0.25 0.25 -0.04 2.15 2.55 2k7rA4 GLN 23 HB3 -0.09 0.05 0.14 -0.04 2.02 2.08 2k7rA4 GLN 23 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 2k7rA4 GLN 23 HG3 0.00 -0.01 -0.03 -0.04 2.39 2.30 2k7rA4 GLN 23 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2k7rA4 GLN 23 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 2k7rA4 MET 24 H -0.19 0.54 -0.16 -0.55 8.47 8.11 2k7rA4 MET 24 HA -0.20 0.05 0.42 -0.75 4.52 4.03 2k7rA4 MET 24 HB2 -0.88 -0.04 0.04 -0.04 2.15 1.23 2k7rA4 MET 24 HB3 -0.76 0.02 0.13 -0.04 2.03 1.38 2k7rA4 MET 24 HG2 -0.26 0.20 0.34 -0.04 2.63 2.87 2k7rA4 MET 24 HG3 -0.22 -0.00 0.02 -0.04 2.56 2.31 2k7rA4 MET 24 HE3 -0.24 -0.02 -0.13 -0.04 2.10 1.67 2k7rA4 LYS 25 H -0.11 0.61 -0.15 -0.55 8.42 8.21 2k7rA4 LYS 25 HA -0.02 -0.01 0.35 -0.75 4.32 3.89 2k7rA4 LYS 25 HB2 -0.06 0.03 0.11 -0.04 1.87 1.91 2k7rA4 LYS 25 HB3 -0.04 0.05 0.14 -0.04 1.79 1.90 2k7rA4 LYS 25 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 2k7rA4 LYS 25 HG3 -0.01 0.01 -0.17 -0.04 1.46 1.25 2k7rA4 LYS 25 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 2k7rA4 LYS 25 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 2k7rA4 LYS 25 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2k7rA4 LYS 25 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2k7rA4 GLU 26 H -0.02 0.63 -0.19 -0.55 8.60 8.47 2k7rA4 GLU 26 HA 0.01 0.01 0.40 -0.75 4.29 3.96 2k7rA4 GLU 26 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 2k7rA4 GLU 26 HB3 0.00 0.08 0.12 -0.04 1.99 2.15 2k7rA4 GLU 26 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 2k7rA4 GLU 26 HG3 0.01 0.00 -0.15 -0.04 2.34 2.16 2k7rA4 LYS 27 H 0.04 0.52 -0.13 -0.55 8.42 8.29 2k7rA4 LYS 27 HA 0.06 0.01 0.38 -0.75 4.32 4.02 2k7rA4 LYS 27 HB2 0.20 0.12 0.22 -0.04 1.87 2.37 2k7rA4 LYS 27 HB3 0.17 -0.04 -0.01 -0.04 1.79 1.86 2k7rA4 LYS 27 HG2 0.07 -0.05 0.04 -0.04 1.46 1.48 2k7rA4 LYS 27 HG3 0.07 0.17 0.11 -0.04 1.46 1.77 2k7rA4 LYS 27 HD2 0.10 -0.04 -0.03 -0.04 1.69 1.68 2k7rA4 LYS 27 HD3 0.27 -0.03 -0.08 -0.04 1.68 1.80 2k7rA4 LYS 27 HE2 0.16 0.01 -0.04 -0.04 2.99 3.09 2k7rA4 LYS 27 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2k7rA4 VAL 28 H 0.10 0.63 -0.19 -0.55 8.24 8.22 2k7rA4 VAL 28 HA 0.11 0.00 0.38 -0.75 4.13 3.87 2k7rA4 VAL 28 HB 0.07 0.13 0.10 -0.04 2.12 2.37 2k7rA4 VAL 28 HG13 0.08 -0.03 -0.10 -0.04 0.97 0.89 2k7rA4 VAL 28 HG23 0.19 0.10 -0.03 -0.04 0.95 1.17 2k7rA4 MET 29 H 0.05 0.44 -0.32 -0.55 8.47 8.09 2k7rA4 MET 29 HA 0.05 0.02 0.45 -0.75 4.52 4.28 2k7rA4 MET 29 HB2 0.03 0.12 0.11 -0.04 2.15 2.36 2k7rA4 MET 29 HB3 0.03 -0.07 0.13 -0.04 2.03 2.08 2k7rA4 MET 29 HG2 0.03 -0.07 -0.02 -0.04 2.63 2.53 2k7rA4 MET 29 HG3 0.03 0.17 0.05 -0.04 2.56 2.77 2k7rA4 MET 29 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2k7rA4 LYS 30 H 0.05 0.30 -0.62 -0.55 8.42 7.59 2k7rA4 LYS 30 HA 0.03 0.13 0.82 -0.75 4.32 4.55 2k7rA4 LYS 30 HB2 0.03 0.12 0.12 -0.04 1.87 2.10 2k7rA4 LYS 30 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 2k7rA4 LYS 30 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.33 2k7rA4 LYS 30 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 2k7rA4 LYS 30 HD2 0.02 0.11 -0.36 -0.04 1.69 1.42 2k7rA4 LYS 30 HD3 0.02 0.28 -0.12 -0.04 1.68 1.82 2k7rA4 LYS 30 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.86 2k7rA4 LYS 30 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 2k7rA4 ASP 31 H 0.05 0.27 -0.19 -0.55 8.40 7.98 2k7rA4 ASP 31 HA 0.03 0.08 0.63 -0.75 4.63 4.62 2k7rA4 ASP 31 HB2 0.05 0.15 0.15 -0.04 2.71 3.02 2k7rA4 ASP 31 HB3 0.08 0.06 0.19 -0.04 2.70 2.99 2k7rA4 GLN 32 H 0.04 0.18 0.22 -0.55 8.47 8.37 2k7rA4 GLN 32 HA 0.04 0.15 0.33 -0.75 4.36 4.13 2k7rA4 GLN 32 HB2 0.04 -0.04 0.16 -0.04 2.15 2.28 2k7rA4 GLN 32 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 2k7rA4 GLN 32 HG2 0.03 0.05 0.05 -0.04 2.40 2.49 2k7rA4 GLN 32 HG3 0.03 0.03 0.16 -0.04 2.39 2.56 2k7rA4 GLN 32 HE21 0.01 0.04 0.06 -0.04 6.97 7.04 2k7rA4 GLN 32 HE22 0.01 -0.01 0.03 -0.04 7.69 7.69 2k7rA4 ASP 33 H 0.09 0.10 -0.03 -0.55 8.40 8.02 2k7rA4 ASP 33 HA 0.10 0.12 0.38 -0.75 4.63 4.48 2k7rA4 ASP 33 HB2 0.28 -0.00 0.08 -0.04 2.71 3.03 2k7rA4 ASP 33 HB3 0.18 0.04 0.01 -0.04 2.70 2.89 2k7rA4 VAL 34 H 0.13 0.06 -0.24 -0.55 8.24 7.64 2k7rA4 VAL 34 HA 0.05 0.03 0.35 -0.75 4.13 3.80 2k7rA4 VAL 34 HB 0.09 0.16 0.15 -0.04 2.12 2.48 2k7rA4 VAL 34 HG13 0.08 0.00 -0.14 -0.04 0.97 0.86 2k7rA4 VAL 34 HG23 0.11 -0.02 0.07 -0.04 0.95 1.07 2k7rA4 GLN 35 H 0.08 0.49 -0.19 -0.55 8.47 8.30 2k7rA4 GLN 35 HA 0.06 0.01 0.33 -0.75 4.36 4.02 2k7rA4 GLN 35 HB2 0.04 -0.05 0.02 -0.04 2.15 2.11 2k7rA4 GLN 35 HB3 0.04 0.10 0.06 -0.04 2.02 2.19 2k7rA4 GLN 35 HG2 0.05 0.16 0.13 -0.04 2.40 2.71 2k7rA4 GLN 35 HG3 0.04 -0.04 -0.04 -0.04 2.39 2.31 2k7rA4 GLN 35 HE21 0.03 -0.00 -0.08 -0.04 6.97 6.87 2k7rA4 GLN 35 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.59 2k7rA4 ALA 36 H 0.08 0.39 -0.29 -0.55 8.40 8.02 2k7rA4 ALA 36 HA 0.03 0.04 0.53 -0.75 4.34 4.18 2k7rA4 ALA 36 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 2k7rA4 PHE 37 H 0.19 0.66 -0.11 -0.55 8.34 8.52 2k7rA4 PHE 37 HA -0.03 0.01 0.44 -0.75 4.62 4.29 2k7rA4 PHE 37 HB2 -0.06 0.01 0.10 -0.04 3.15 3.16 2k7rA4 PHE 37 HB3 -0.05 0.18 0.19 -0.04 3.06 3.34 2k7rA4 PHE 37 HD2 -0.06 0.04 -0.09 -0.04 7.28 7.13 2k7rA4 PHE 37 HE2 -0.06 0.03 -0.17 -0.04 7.38 7.15 2k7rA4 PHE 37 HZ -0.06 -0.12 -0.48 -0.04 7.32 6.63 2k7rA4 LEU 38 H 0.12 0.55 -0.23 -0.55 8.37 8.26 2k7rA4 LEU 38 HA -0.10 -0.01 0.31 -0.75 4.35 3.80 2k7rA4 LEU 38 HB2 0.05 0.11 0.17 -0.04 1.64 1.93 2k7rA4 LEU 38 HB3 0.00 -0.00 -0.07 -0.04 1.64 1.52 2k7rA4 LEU 38 HG 0.04 -0.01 -0.07 -0.04 1.64 1.56 2k7rA4 LEU 38 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2k7rA4 LEU 38 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.87 2k7rA4 LYS 39 H -0.02 0.52 -0.13 -0.55 8.42 8.23 2k7rA4 LYS 39 HA -0.04 0.03 0.38 -0.75 4.32 3.93 2k7rA4 LYS 39 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.84 2k7rA4 LYS 39 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.84 2k7rA4 LYS 39 HG2 0.00 0.17 0.24 -0.04 1.46 1.83 2k7rA4 LYS 39 HG3 -0.02 0.09 -0.03 -0.04 1.46 1.46 2k7rA4 LYS 39 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2k7rA4 LYS 39 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2k7rA4 LYS 39 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2k7rA4 LYS 39 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2k7rA4 GLU 40 H -0.10 0.33 -0.48 -0.55 8.60 7.81 2k7rA4 GLU 40 HA -0.08 0.07 0.64 -0.75 4.29 4.16 2k7rA4 GLU 40 HB2 -0.10 0.20 0.20 -0.04 2.09 2.35 2k7rA4 GLU 40 HB3 -0.16 -0.03 -0.01 -0.04 1.99 1.75 2k7rA4 GLU 40 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.28 2k7rA4 GLU 40 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.28 2k7rA4 ASN 41 H -0.29 0.49 -0.18 -0.55 8.53 8.01 2k7rA4 ASN 41 HA -0.18 0.15 0.79 -0.75 4.76 4.76 2k7rA4 ASN 41 HB2 -0.68 0.16 0.10 -0.04 2.88 2.41 2k7rA4 ASN 41 HB3 -0.29 -0.15 0.19 -0.04 2.79 2.50 2k7rA4 ASN 41 HD21 -1.17 0.43 0.08 -0.04 7.03 6.33 2k7rA4 ASN 41 HD22 -0.48 -0.03 -0.04 -0.04 7.74 7.14 2k7rA4 GLU 42 H -0.11 0.27 -0.48 -0.55 8.60 7.74 2k7rA4 GLU 42 HA -0.07 0.08 0.33 -0.75 4.29 3.88 2k7rA4 GLU 42 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.02 2k7rA4 GLU 42 HB3 -0.05 0.08 0.10 -0.04 1.99 2.08 2k7rA4 GLU 42 HG2 -0.05 0.25 -0.01 -0.04 2.34 2.48 2k7rA4 GLU 42 HG3 -0.05 -0.03 -0.23 -0.04 2.34 1.99 2k7rA4 GLU 43 H -0.07 0.10 -0.47 -0.55 8.60 7.61 2k7rA4 GLU 43 HA -0.03 0.10 0.49 -0.75 4.29 4.09 2k7rA4 GLU 43 HB2 -0.04 0.00 0.05 -0.04 2.09 2.06 2k7rA4 GLU 43 HB3 -0.05 0.01 -0.02 -0.04 1.99 1.89 2k7rA4 GLU 43 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.26 2k7rA4 GLU 43 HG3 -0.03 0.01 0.00 -0.04 2.34 2.29 2k7rA4 VAL 44 H -0.07 0.31 -0.33 -0.55 8.24 7.60 2k7rA4 VAL 44 HA -0.03 0.16 0.81 -0.75 4.13 4.31 2k7rA4 VAL 44 HB -0.07 0.03 0.10 -0.04 2.12 2.15 2k7rA4 VAL 44 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.80 2k7rA4 VAL 44 HG23 -0.05 -0.02 -0.08 -0.04 0.95 0.77 2k7rA4 ILE 45 H -0.07 0.59 0.18 -0.55 8.25 8.41 2k7rA4 ILE 45 HA -0.01 -0.01 0.34 -0.75 4.18 3.75 2k7rA4 ILE 45 HB -0.05 0.06 -0.03 -0.04 1.89 1.83 2k7rA4 ILE 45 HG12 0.01 -0.05 -0.12 -0.04 1.49 1.28 2k7rA4 ILE 45 HG13 -0.10 0.09 0.06 -0.04 1.21 1.21 2k7rA4 ILE 45 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 2k7rA4 ILE 45 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 2k7rA4 ASP 46 H 0.00 0.06 0.19 -0.55 8.40 8.10 2k7rA4 ASP 46 HA -0.00 0.32 0.78 -0.75 4.63 4.98 2k7rA4 ASP 46 HB2 -0.00 0.01 0.17 -0.04 2.71 2.85 2k7rA4 ASP 46 HB3 -0.00 0.22 -0.08 -0.04 2.70 2.80 2k7rA4 GLN 47 H 0.00 0.23 0.16 -0.55 8.47 8.32 2k7rA4 GLN 47 HA 0.01 0.14 0.37 -0.75 4.36 4.13 2k7rA4 GLN 47 HB2 0.01 -0.02 0.16 -0.04 2.15 2.26 2k7rA4 GLN 47 HB3 0.01 0.04 0.03 -0.04 2.02 2.05 2k7rA4 GLN 47 HG2 0.00 0.01 0.07 -0.04 2.40 2.44 2k7rA4 GLN 47 HG3 0.01 0.05 0.05 -0.04 2.39 2.45 2k7rA4 GLN 47 HE21 0.01 0.02 0.00 -0.04 6.97 6.95 2k7rA4 GLN 47 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2k7rA4 LYS 48 H 0.01 0.13 -0.03 -0.55 8.42 7.97 2k7rA4 LYS 48 HA 0.01 0.10 0.48 -0.75 4.32 4.16 2k7rA4 LYS 48 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 2k7rA4 LYS 48 HB3 0.01 0.07 -0.01 -0.04 1.79 1.82 2k7rA4 LYS 48 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 2k7rA4 LYS 48 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2k7rA4 LYS 48 HD2 0.01 -0.14 0.06 -0.04 1.69 1.58 2k7rA4 LYS 48 HD3 0.01 0.04 0.06 -0.04 1.68 1.74 2k7rA4 LYS 48 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2k7rA4 LYS 48 HE3 0.00 0.02 0.02 -0.04 2.99 3.00 2k7rA4 MET 49 H 0.01 0.04 -0.29 -0.55 8.47 7.69 2k7rA4 MET 49 HA 0.02 0.11 0.40 -0.75 4.52 4.30 2k7rA4 MET 49 HB2 0.01 -0.00 0.14 -0.04 2.15 2.26 2k7rA4 MET 49 HB3 0.02 0.10 0.10 -0.04 2.03 2.21 2k7rA4 MET 49 HG2 0.04 -0.07 -0.11 -0.04 2.63 2.45 2k7rA4 MET 49 HG3 0.02 0.29 0.08 -0.04 2.56 2.92 2k7rA4 MET 49 HE3 0.01 0.05 -0.01 -0.04 2.10 2.10 2k7rA4 ILE 50 H 0.02 0.35 -0.34 -0.55 8.25 7.73 2k7rA4 ILE 50 HA 0.04 0.04 0.35 -0.75 4.18 3.85 2k7rA4 ILE 50 HB 0.02 0.18 0.20 -0.04 1.89 2.24 2k7rA4 ILE 50 HG12 0.02 0.31 0.04 -0.04 1.49 1.82 2k7rA4 ILE 50 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.10 2k7rA4 ILE 50 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 2k7rA4 ILE 50 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 2k7rA4 GLU 51 H 0.02 0.50 -0.01 -0.55 8.60 8.56 2k7rA4 GLU 51 HA 0.01 0.02 0.39 -0.75 4.29 3.96 2k7rA4 GLU 51 HB2 0.02 0.07 0.15 -0.04 2.09 2.30 2k7rA4 GLU 51 HB3 0.02 -0.03 0.08 -0.04 1.99 2.01 2k7rA4 GLU 51 HG2 0.01 0.26 0.14 -0.04 2.34 2.72 2k7rA4 GLU 51 HG3 0.01 -0.05 0.02 -0.04 2.34 2.29 2k7rA4 LYS 52 H 0.02 0.61 -0.19 -0.55 8.42 8.31 2k7rA4 LYS 52 HA 0.02 0.03 0.47 -0.75 4.32 4.08 2k7rA4 LYS 52 HB2 0.02 0.09 0.14 -0.04 1.87 2.08 2k7rA4 LYS 52 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 2k7rA4 LYS 52 HG2 0.02 0.13 0.06 -0.04 1.46 1.63 2k7rA4 LYS 52 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.36 2k7rA4 LYS 52 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2k7rA4 LYS 52 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 2k7rA4 LYS 52 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 2k7rA4 LYS 52 HE3 0.02 0.01 0.08 -0.04 2.99 3.06 2k7rA4 SER 53 H 0.03 0.42 -0.38 -0.55 8.46 7.98 2k7rA4 SER 53 HA 0.03 0.16 0.96 -0.75 4.49 4.88 2k7rA4 SER 53 HB2 0.02 -0.07 0.22 -0.04 3.95 4.07 2k7rA4 SER 53 HB3 0.03 -0.06 0.13 -0.04 3.93 3.98 2k7rA4 LEU 54 H 0.02 0.34 -0.31 -0.55 8.37 7.88 2k7rA4 LEU 54 HA 0.04 0.05 0.40 -0.75 4.35 4.09 2k7rA4 LEU 54 HB2 0.01 0.30 0.22 -0.04 1.64 2.13 2k7rA4 LEU 54 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2k7rA4 LEU 54 HG 0.01 0.05 -0.04 -0.04 1.64 1.62 2k7rA4 LEU 54 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2k7rA4 LEU 54 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2k7rA4 ASN 55 H 0.03 0.21 -0.23 -0.55 8.53 7.99 2k7rA4 ASN 55 HA 0.07 0.08 0.41 -0.75 4.76 4.57 2k7rA4 ASN 55 HB2 0.05 0.02 0.02 -0.04 2.88 2.93 2k7rA4 ASN 55 HB3 0.03 0.02 0.08 -0.04 2.79 2.88 2k7rA4 ASN 55 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 2k7rA4 ASN 55 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 2k7rA4 LYS 56 H 0.04 0.13 -0.32 -0.55 8.42 7.72 2k7rA4 LYS 56 HA 0.04 0.04 0.36 -0.75 4.32 4.01 2k7rA4 LYS 56 HB2 0.01 0.13 0.13 -0.04 1.87 2.10 2k7rA4 LYS 56 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.66 2k7rA4 LYS 56 HG2 0.03 -0.09 0.12 -0.04 1.46 1.47 2k7rA4 LYS 56 HG3 0.01 0.22 0.15 -0.04 1.46 1.80 2k7rA4 LYS 56 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.61 2k7rA4 LYS 56 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2k7rA4 LYS 56 HE2 0.01 0.06 0.11 -0.04 2.99 3.13 2k7rA4 LYS 56 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 2k7rA4 LEU 57 H 0.04 0.79 0.01 -0.55 8.37 8.67 2k7rA4 LEU 57 HA 0.01 0.00 0.33 -0.75 4.35 3.94 2k7rA4 LEU 57 HB2 0.08 0.08 0.11 -0.04 1.64 1.86 2k7rA4 LEU 57 HB3 0.06 -0.04 0.02 -0.04 1.64 1.64 2k7rA4 LEU 57 HG 0.02 0.23 0.01 -0.04 1.64 1.85 2k7rA4 LEU 57 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 2k7rA4 LEU 57 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 2k7rA4 TYR 58 H 0.17 0.53 -0.32 -0.55 8.29 8.13 2k7rA4 TYR 58 HA 0.02 0.02 0.42 -0.75 4.56 4.27 2k7rA4 TYR 58 HB2 0.00 0.08 0.10 -0.04 3.06 3.20 2k7rA4 TYR 58 HB3 0.00 0.07 0.11 -0.04 2.98 3.13 2k7rA4 TYR 58 HD2 -0.00 0.03 -0.02 -0.04 7.15 7.11 2k7rA4 TYR 58 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 2k7rA4 GLU 59 H 0.11 0.51 -0.13 -0.55 8.60 8.54 2k7rA4 GLU 59 HA -0.06 -0.00 0.39 -0.75 4.29 3.86 2k7rA4 GLU 59 HB2 0.05 0.15 0.21 -0.04 2.09 2.46 2k7rA4 GLU 59 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 2k7rA4 GLU 59 HG2 0.09 0.30 0.14 -0.04 2.34 2.83 2k7rA4 GLU 59 HG3 0.05 -0.09 -0.01 -0.04 2.34 2.25 2k7rA4 TYR 60 H 0.10 0.51 -0.32 -0.55 8.29 8.03 2k7rA4 TYR 60 HA -0.10 0.01 0.32 -0.75 4.56 4.03 2k7rA4 TYR 60 HB2 -0.10 -0.03 -0.02 -0.04 3.06 2.87 2k7rA4 TYR 60 HB3 -0.08 0.21 0.14 -0.04 2.98 3.20 2k7rA4 TYR 60 HD2 -0.11 0.01 -0.16 -0.04 7.15 6.85 2k7rA4 TYR 60 HE2 -0.06 0.09 -0.39 -0.04 6.85 6.45 2k7rA4 ILE 61 H -0.01 0.41 -0.13 -0.55 8.25 7.97 2k7rA4 ILE 61 HA -0.33 0.02 0.34 -0.75 4.18 3.46 2k7rA4 ILE 61 HB -0.08 -0.06 0.07 -0.04 1.89 1.78 2k7rA4 ILE 61 HG12 -0.14 0.13 0.22 -0.04 1.49 1.66 2k7rA4 ILE 61 HG13 -0.31 0.04 -0.14 -0.04 1.21 0.77 2k7rA4 ILE 61 HG23 0.12 0.03 0.08 -0.04 0.93 1.11 2k7rA4 ILE 61 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 2k7rA4 GLU 62 H -0.28 0.39 -0.26 -0.55 8.60 7.90 2k7rA4 GLU 62 HA -0.21 0.01 0.55 -0.75 4.29 3.89 2k7rA4 GLU 62 HB2 -0.24 0.07 0.07 -0.04 2.09 1.95 2k7rA4 GLU 62 HB3 -0.20 -0.09 0.06 -0.04 1.99 1.72 2k7rA4 GLU 62 HG2 -0.85 0.15 0.07 -0.04 2.34 1.67 2k7rA4 GLU 62 HG3 -0.83 -0.10 -0.05 -0.04 2.34 1.33 2k7rA4 GLN 63 H -0.20 0.28 -0.40 -0.55 8.47 7.60 2k7rA4 GLN 63 HA -0.10 0.00 0.61 -0.75 4.36 4.12 2k7rA4 GLN 63 HB2 -0.17 0.20 0.10 -0.04 2.15 2.24 2k7rA4 GLN 63 HB3 -0.09 -0.11 0.10 -0.04 2.02 1.89 2k7rA4 GLN 63 HG2 -0.03 -0.11 0.04 -0.04 2.40 2.26 2k7rA4 GLN 63 HG3 -0.07 0.26 0.07 -0.04 2.39 2.61 2k7rA4 GLN 63 HE21 -0.02 0.21 -0.54 -0.04 6.97 6.58 2k7rA4 GLN 63 HE22 0.03 -0.08 -0.14 -0.04 7.69 7.46 2k7rA4 SER 64 H -0.09 0.04 0.14 -0.55 8.46 8.01 2k7rA4 SER 64 HA -0.12 -0.00 0.45 -0.75 4.49 4.07 2k7rA4 SER 64 HB2 -0.09 0.07 0.19 -0.04 3.95 4.07 2k7rA4 SER 64 HB3 -0.12 -0.10 -0.04 -0.04 3.93 3.63 2k7rA4 LYS 65 H -0.16 0.18 0.28 -0.55 8.42 8.17 2k7rA4 LYS 65 HA -0.20 0.15 0.61 -0.75 4.32 4.13 2k7rA4 LYS 65 HB2 -0.16 0.09 0.17 -0.04 1.87 1.93 2k7rA4 LYS 65 HB3 -0.09 -0.08 0.13 -0.04 1.79 1.71 2k7rA4 LYS 65 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 2k7rA4 LYS 65 HG3 -0.00 0.03 0.11 -0.04 1.46 1.56 2k7rA4 LYS 65 HD2 -0.02 -0.03 0.06 -0.04 1.69 1.65 2k7rA4 LYS 65 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 2k7rA4 LYS 65 HE2 0.03 -0.04 0.02 -0.04 2.99 2.97 2k7rA4 LYS 65 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2k7rA4 ASN 66 H -0.18 -0.07 -0.20 -0.55 8.53 7.54 2k7rA4 ASN 66 HA -0.43 0.21 0.73 -0.75 4.76 4.52 2k7rA4 ASN 66 HB2 -0.07 -0.10 0.13 -0.04 2.88 2.80 2k7rA4 ASN 66 HB3 -0.06 0.03 0.01 -0.04 2.79 2.73 2k7rA4 ASN 66 HD21 -0.04 0.00 -0.07 -0.04 7.03 6.89 2k7rA4 ASN 66 HD22 -0.05 -0.01 -0.08 -0.04 7.74 7.57 2k7rA4 CYS 67 H -0.12 0.24 0.13 -0.55 8.50 8.21 2k7rA4 CYS 67 HA -0.08 0.15 0.40 -0.75 4.58 4.30 2k7rA4 CYS 67 HB2 0.04 -0.12 0.27 -0.04 2.97 3.11 2k7rA4 CYS 67 HB3 -0.15 0.42 -0.16 -0.04 2.97 3.04 2k7rA4 SER 68 H 0.03 0.21 0.20 -0.55 8.46 8.35 2k7rA4 SER 68 HA 0.01 0.13 0.26 -0.75 4.49 4.13 2k7rA4 SER 68 HB2 0.05 -0.03 0.10 -0.04 3.95 4.02 2k7rA4 SER 68 HB3 0.00 0.09 0.07 -0.04 3.93 4.05 2k7rA4 TYR 69 H 0.18 -0.04 -0.21 -0.55 8.29 7.67 2k7rA4 TYR 69 HA -0.00 0.15 0.40 -0.75 4.56 4.35 2k7rA4 TYR 69 HB2 -0.01 -0.16 0.12 -0.04 3.06 2.97 2k7rA4 TYR 69 HB3 0.01 0.03 -0.06 -0.04 2.98 2.92 2k7rA4 TYR 69 HD2 -0.02 -0.04 0.01 -0.04 7.15 7.05 2k7rA4 TYR 69 HE2 -0.02 0.03 -0.00 -0.04 6.85 6.81 2k7rA4 CYS 70 H 0.10 0.24 -0.59 -0.55 8.50 7.70 2k7rA4 CYS 70 HA 0.05 0.19 0.63 -0.75 4.58 4.70 2k7rA4 CYS 70 HB2 0.09 0.00 0.13 -0.04 2.97 3.16 2k7rA4 CYS 70 HB3 0.15 -0.04 -0.12 -0.04 2.97 2.92 2k7rA4 SER 71 H 0.02 0.18 -0.00 -0.55 8.46 8.12 2k7rA4 SER 71 HA 0.01 0.20 0.99 -0.75 4.49 4.93 2k7rA4 SER 71 HB2 -0.01 0.00 -0.09 -0.04 3.95 3.82 2k7rA4 SER 71 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 2k7rA4 GLU 72 H -0.01 0.17 0.14 -0.55 8.60 8.36 2k7rA4 GLU 72 HA -0.02 0.18 0.37 -0.75 4.29 4.07 2k7rA4 GLU 72 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 2k7rA4 GLU 72 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 2k7rA4 GLU 72 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.30 2k7rA4 GLU 72 HG3 -0.02 0.04 0.09 -0.04 2.34 2.41 2k7rA4 ASP 73 H -0.01 0.01 -0.35 -0.55 8.40 7.50 2k7rA4 ASP 73 HA -0.01 0.12 0.60 -0.75 4.63 4.58 2k7rA4 ASP 73 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.76 2k7rA4 ASP 73 HB3 -0.02 -0.06 0.12 -0.04 2.70 2.70 2k7rA4 GLU 74 H -0.01 0.46 0.23 -0.55 8.60 8.73 2k7rA4 GLU 74 HA -0.01 0.11 0.50 -0.75 4.29 4.13 2k7rA4 GLU 74 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 2k7rA4 GLU 74 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 2k7rA4 GLU 74 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.30 2k7rA4 GLU 74 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 2k7rA4 ASN 75 H -0.01 -0.03 -0.47 -0.55 8.53 7.47 2k7rA4 ASN 75 HA -0.01 0.12 0.32 -0.75 4.76 4.45 2k7rA4 ASN 75 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 2k7rA4 ASN 75 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.69 2k7rA4 ASN 75 HD21 -0.01 -0.01 -0.19 -0.04 7.03 6.77 2k7rA4 ASN 75 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2k7rA4 CYS 76 H -0.01 0.24 -0.53 -0.55 8.50 7.65 2k7rA4 CYS 76 HA -0.02 0.03 0.38 -0.75 4.58 4.22 2k7rA4 CYS 76 HB2 -0.02 0.02 0.08 -0.04 2.97 3.01 2k7rA4 CYS 76 HB3 -0.03 -0.00 -0.07 -0.04 2.97 2.83 2k7rA4 ASN 77 H -0.01 0.16 0.18 -0.55 8.53 8.30 2k7rA4 ASN 77 HA -0.00 0.13 0.67 -0.75 4.76 4.80 2k7rA4 ASN 77 HB2 -0.01 0.07 0.11 -0.04 2.88 3.01 2k7rA4 ASN 77 HB3 -0.01 -0.03 0.21 -0.04 2.79 2.91 2k7rA4 ASN 77 HD21 -0.01 0.00 0.01 -0.04 7.03 7.00 2k7rA4 ASN 77 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2k7rA4 ASN 78 H 0.00 0.28 0.15 -0.55 8.53 8.41 2k7rA4 ASN 78 HA -0.00 0.15 0.83 -0.75 4.76 4.98 2k7rA4 ASN 78 HB2 0.01 -0.04 0.05 -0.04 2.88 2.86 2k7rA4 ASN 78 HB3 0.02 0.07 -0.12 -0.04 2.79 2.72 2k7rA4 ASN 78 HD21 0.01 -0.21 0.11 -0.04 7.03 6.91 2k7rA4 ASN 78 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 2k7rA4 LEU 79 H 0.01 0.20 0.14 -0.55 8.37 8.17 2k7rA4 LEU 79 HA -0.02 0.10 0.42 -0.75 4.35 4.09 2k7rA4 LEU 79 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 2k7rA4 LEU 79 HB3 -0.00 0.02 0.10 -0.04 1.64 1.72 2k7rA4 LEU 79 HG -0.04 0.04 -0.18 -0.04 1.64 1.42 2k7rA4 LEU 79 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2k7rA4 LEU 79 HD23 0.07 -0.02 0.09 -0.04 0.89 1.00 2k7rA4 LEU 80 H -0.02 0.07 -0.32 -0.55 8.37 7.55 2k7rA4 LEU 80 HA -0.09 0.15 0.65 -0.75 4.35 4.30 2k7rA4 LEU 80 HB2 -0.73 -0.03 -0.02 -0.04 1.64 0.83 2k7rA4 LEU 80 HB3 -0.51 0.01 -0.08 -0.04 1.64 1.01 2k7rA4 LEU 80 HG -0.30 0.11 0.05 -0.04 1.64 1.46 2k7rA4 LEU 80 HD13 -0.30 -0.03 -0.33 -0.04 0.93 0.23 2k7rA4 LEU 80 HD23 -0.84 -0.00 -0.08 -0.04 0.89 -0.07 2k7rA4 GLU 81 H 0.04 0.22 0.04 -0.55 8.60 8.36 2k7rA4 GLU 81 HA 0.07 0.12 0.79 -0.75 4.29 4.52 2k7rA4 GLU 81 HB2 0.04 0.09 0.07 -0.04 2.09 2.25 2k7rA4 GLU 81 HB3 0.05 0.07 0.08 -0.04 1.99 2.16 2k7rA4 GLU 81 HG2 0.08 0.10 0.05 -0.04 2.34 2.53 2k7rA4 GLU 81 HG3 0.13 0.06 -0.06 -0.04 2.34 2.44 2k7rA4 GLY 82 H 0.06 0.03 0.19 -0.55 8.43 8.17 2k7rA4 GLY 82 HA2 -0.26 -0.03 0.38 -0.51 4.01 3.59 2k7rA4 GLY 82 HA3 -0.41 0.21 0.75 -0.51 4.01 4.05 2k7rA4 TYR 83 H 0.16 0.11 -0.42 -0.55 8.29 7.58 2k7rA4 TYR 83 HA 0.00 0.15 0.89 -0.75 4.56 4.85 2k7rA4 TYR 83 HB2 0.09 0.05 -0.24 -0.04 3.06 2.92 2k7rA4 TYR 83 HB3 0.24 0.01 -0.17 -0.04 2.98 3.01 2k7rA4 TYR 83 HD2 -0.03 -0.01 -0.52 -0.04 7.15 6.55 2k7rA4 TYR 83 HE2 -0.05 0.01 -0.09 -0.04 6.85 6.67 2k7rA4 HIS 84 H -0.13 0.57 0.24 -0.55 8.41 8.55 2k7rA4 HIS 84 HA -0.09 0.28 0.67 -0.75 4.63 4.73 2k7rA4 HIS 84 HB2 -1.29 -0.10 0.03 -0.04 3.26 1.87 2k7rA4 HIS 84 HB3 -0.27 0.20 0.08 -0.04 3.20 3.17 2k7rA4 HIS 84 HD2 0.05 0.13 0.13 -0.04 6.97 7.23 2k7rA4 HIS 84 HE1 0.01 -0.15 -0.18 -0.04 7.75 7.39 2k7rA4 PRO 85 HA -0.81 0.26 0.68 -0.51 4.44 4.07 2k7rA4 PRO 85 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.19 2k7rA4 PRO 85 HB3 -0.51 -0.03 0.05 -0.04 2.02 1.49 2k7rA4 PRO 85 HG2 -0.27 0.01 0.02 -0.04 2.03 1.74 2k7rA4 PRO 85 HG3 -0.21 -0.01 -0.02 -0.04 2.03 1.75 2k7rA4 PRO 85 HD2 -0.15 0.20 0.28 -0.04 3.68 3.97 2k7rA4 PRO 85 HD3 -0.12 0.09 0.16 -0.04 3.65 3.74 2k7rA4 LYS 86 H -0.10 0.68 0.31 -0.55 8.42 8.76 2k7rA4 LYS 86 HA 0.12 0.12 0.66 -0.75 4.32 4.47 2k7rA4 LYS 86 HB2 0.04 0.03 0.00 -0.04 1.87 1.90 2k7rA4 LYS 86 HB3 0.48 0.08 -0.20 -0.04 1.79 2.11 2k7rA4 LYS 86 HG2 0.18 0.02 -0.43 -0.04 1.46 1.19 2k7rA4 LYS 86 HG3 0.03 -0.12 -0.31 -0.04 1.46 1.02 2k7rA4 LYS 86 HD2 0.20 0.02 -0.19 -0.04 1.69 1.67 2k7rA4 LYS 86 HD3 0.12 -0.05 -0.23 -0.04 1.68 1.47 2k7rA4 LYS 86 HE2 0.02 0.05 -0.20 -0.04 2.99 2.82 2k7rA4 LYS 86 HE3 -0.01 0.03 -0.08 -0.04 2.99 2.88 2k7rA4 LEU 87 H -0.55 0.13 0.11 -0.55 8.37 7.52 2k7rA4 LEU 87 HA -0.49 0.27 0.85 -0.75 4.35 4.23 2k7rA4 LEU 87 HB2 -1.75 -0.02 0.09 -0.04 1.64 -0.08 2k7rA4 LEU 87 HB3 -1.49 0.03 -0.00 -0.04 1.64 0.13 2k7rA4 LEU 87 HG -1.67 -0.03 -0.05 -0.04 1.64 -0.15 2k7rA4 LEU 87 HD13 -0.61 0.00 -0.05 -0.04 0.93 0.23 2k7rA4 LEU 87 HD23 -0.57 0.02 -0.10 -0.04 0.89 0.20 2k7rA4 VAL 88 H -0.18 0.71 0.37 -0.55 8.24 8.59 2k7rA4 VAL 88 HA 0.18 0.18 0.71 -0.75 4.13 4.44 2k7rA4 VAL 88 HB 0.05 0.03 -0.06 -0.04 2.12 2.10 2k7rA4 VAL 88 HG13 0.01 0.02 -0.29 -0.04 0.97 0.68 2k7rA4 VAL 88 HG23 0.00 0.01 -0.25 -0.04 0.95 0.66 2k7rA4 VAL 89 H 0.16 0.22 0.06 -0.55 8.24 8.14 2k7rA4 VAL 89 HA 0.10 0.18 1.00 -0.75 4.13 4.65 2k7rA4 VAL 89 HB 0.03 0.01 0.07 -0.04 2.12 2.19 2k7rA4 VAL 89 HG13 0.03 -0.00 -0.42 -0.04 0.97 0.54 2k7rA4 VAL 89 HG23 0.16 0.01 -0.18 -0.04 0.95 0.90 2k7rA4 ASN 90 H 0.04 0.79 0.14 -0.55 8.53 8.96 2k7rA4 ASN 90 HA 0.02 0.13 0.84 -0.75 4.76 5.00 2k7rA4 ASN 90 HB2 0.02 0.07 0.09 -0.04 2.88 3.03 2k7rA4 ASN 90 HB3 0.02 -0.02 0.00 -0.04 2.79 2.75 2k7rA4 ASN 90 HD21 0.02 0.00 -0.10 -0.04 7.03 6.91 2k7rA4 ASN 90 HD22 0.02 0.01 -0.12 -0.04 7.74 7.61 2k7rA4 GLY 91 H 0.01 0.23 0.06 -0.55 8.43 8.19 2k7rA4 GLY 91 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 2k7rA4 GLY 91 HA3 0.01 0.02 0.55 -0.51 4.01 4.07 2k7rA4 ARG 92 H 0.01 0.19 0.27 -0.55 8.46 8.38 2k7rA4 ARG 92 HA 0.01 0.25 0.79 -0.75 4.34 4.63 2k7rA4 ARG 92 HB2 0.01 -0.00 0.05 -0.04 1.90 1.92 2k7rA4 ARG 92 HB3 0.01 -0.04 0.14 -0.04 1.80 1.87 2k7rA4 ARG 92 HG2 0.01 -0.07 -0.23 -0.04 1.67 1.33 2k7rA4 ARG 92 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.60 2k7rA4 ARG 92 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2k7rA4 ARG 92 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 2k7rA4 SER 93 H 0.02 0.49 -0.04 -0.55 8.46 8.39 2k7rA4 SER 93 HA 0.02 0.16 0.97 -0.75 4.49 4.88 2k7rA4 SER 93 HB2 0.02 0.08 -0.02 -0.04 3.95 3.99 2k7rA4 SER 93 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.84 2k7rA4 ILE 94 H 0.03 0.16 0.15 -0.55 8.25 8.05 2k7rA4 ILE 94 HA 0.06 0.19 0.97 -0.75 4.18 4.64 2k7rA4 ILE 94 HB 0.03 -0.04 0.12 -0.04 1.89 1.97 2k7rA4 ILE 94 HG12 0.14 0.02 -0.14 -0.04 1.49 1.47 2k7rA4 ILE 94 HG13 0.06 -0.06 -0.11 -0.04 1.21 1.06 2k7rA4 ILE 94 HG23 0.01 0.04 -0.07 -0.04 0.93 0.86 2k7rA4 ILE 94 HD13 0.13 0.00 -0.15 -0.04 0.88 0.82 2k7rA4 ASP 95 H -0.01 0.79 0.41 -0.55 8.40 9.05 2k7rA4 ASP 95 HA -0.01 0.18 0.88 -0.75 4.63 4.92 2k7rA4 ASP 95 HB2 0.01 0.01 -0.20 -0.04 2.71 2.49 2k7rA4 ASP 95 HB3 0.00 -0.00 -0.11 -0.04 2.70 2.55 2k7rA4 ILE 96 H -0.01 0.18 0.11 -0.55 8.25 7.99 2k7rA4 ILE 96 HA -0.11 0.36 1.10 -0.75 4.18 4.78 2k7rA4 ILE 96 HB 0.01 -0.04 0.15 -0.04 1.89 1.97 2k7rA4 ILE 96 HG12 -0.06 0.05 -0.22 -0.04 1.49 1.22 2k7rA4 ILE 96 HG13 -0.03 -0.17 -0.35 -0.04 1.21 0.62 2k7rA4 ILE 96 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.76 2k7rA4 ILE 96 HD13 0.04 0.07 -0.04 -0.04 0.88 0.91 2k7rA4 GLU 97 H -0.06 0.60 0.23 -0.55 8.60 8.82 2k7rA4 GLU 97 HA 0.07 0.17 0.82 -0.75 4.29 4.60 2k7rA4 GLU 97 HB2 0.04 0.04 -0.08 -0.04 2.09 2.05 2k7rA4 GLU 97 HB3 0.07 -0.01 0.08 -0.04 1.99 2.09 2k7rA4 GLU 97 HG2 0.01 -0.10 -0.29 -0.04 2.34 1.92 2k7rA4 GLU 97 HG3 0.03 0.01 -0.12 -0.04 2.34 2.22 2k7rA4 TYR 98 H 0.15 0.18 0.13 -0.55 8.29 8.20 2k7rA4 TYR 98 HA 0.03 0.43 0.99 -0.75 4.56 5.26 2k7rA4 TYR 98 HB2 -0.16 -0.06 0.00 -0.04 3.06 2.80 2k7rA4 TYR 98 HB3 -0.12 -0.02 -0.18 -0.04 2.98 2.63 2k7rA4 TYR 98 HD2 -0.01 -0.07 -0.35 -0.04 7.15 6.69 2k7rA4 TYR 98 HE2 -0.02 0.06 -0.16 -0.04 6.85 6.68 2k7rA4 TYR 99 H -0.10 0.68 0.23 -0.55 8.29 8.56 2k7rA4 TYR 99 HA 0.16 0.15 0.96 -0.75 4.56 5.08 2k7rA4 TYR 99 HB2 0.04 0.06 0.02 -0.04 3.06 3.14 2k7rA4 TYR 99 HB3 0.06 -0.02 -0.07 -0.04 2.98 2.91 2k7rA4 TYR 99 HD2 -0.01 0.07 -0.25 -0.04 7.15 6.92 2k7rA4 TYR 99 HE2 -0.07 0.05 -0.14 -0.04 6.85 6.64 2k7rA4 GLU 100 H 0.23 0.12 0.09 -0.55 8.60 8.49 2k7rA4 GLU 100 HA -0.21 0.08 0.47 -0.75 4.29 3.88 2k7rA4 GLU 100 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 2k7rA4 GLU 100 HB3 -0.12 0.08 -0.04 -0.04 1.99 1.87 2k7rA4 GLU 100 HG2 0.17 -0.05 -0.00 -0.04 2.34 2.42 2k7rA4 GLU 100 HG3 0.05 0.00 0.02 -0.04 2.34 2.36 2k7rA4 CYS 101 H -0.21 0.68 0.43 -0.55 8.50 8.85 2k7rA4 CYS 101 HA -0.25 0.13 0.43 -0.75 4.58 4.13 2k7rA4 CYS 101 HB2 0.00 0.03 -0.16 -0.04 2.97 2.81 2k7rA4 CYS 101 HB3 -0.09 -0.07 0.12 -0.04 2.97 2.89 2k7rA4 PRO 102 HA 0.00 0.40 0.25 -0.51 4.44 4.58 2k7rA4 PRO 102 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 2k7rA4 PRO 102 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 2k7rA4 PRO 102 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 2k7rA4 PRO 102 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2k7rA4 PRO 102 HD2 -0.16 0.02 0.17 -0.04 3.68 3.67 2k7rA4 PRO 102 HD3 0.06 0.26 0.20 -0.04 3.65 4.13 2k7rA4 VAL 103 H 0.01 -0.02 -0.95 -0.55 8.24 6.73 2k7rA4 VAL 103 HA 0.04 0.13 0.59 -0.75 4.13 4.14 2k7rA4 VAL 103 HB 0.14 -0.02 -0.03 -0.04 2.12 2.17 2k7rA4 VAL 103 HG13 0.08 0.02 -0.04 -0.04 0.97 1.00 2k7rA4 VAL 103 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 2k7rA4 LYS 104 H -0.00 0.28 -0.03 -0.55 8.42 8.12 2k7rA4 LYS 104 HA 0.09 0.11 0.52 -0.75 4.32 4.29 2k7rA4 LYS 104 HB2 -0.20 -0.02 0.08 -0.04 1.87 1.69 2k7rA4 LYS 104 HB3 -0.30 -0.05 0.09 -0.04 1.79 1.48 2k7rA4 LYS 104 HG2 -0.21 0.17 0.17 -0.04 1.46 1.55 2k7rA4 LYS 104 HG3 -0.22 0.02 -0.12 -0.04 1.46 1.09 2k7rA4 LYS 104 HD2 -0.94 -0.12 0.12 -0.04 1.69 0.71 2k7rA4 LYS 104 HD3 -0.52 0.15 0.16 -0.04 1.68 1.42 2k7rA4 LYS 104 HE2 -0.49 -0.00 0.02 -0.04 2.99 2.47 2k7rA4 LYS 104 HE3 -0.55 -0.03 0.04 -0.04 2.99 2.41 2k7rA4 ARG 105 H -0.03 0.26 -0.36 -0.55 8.46 7.77 2k7rA4 ARG 105 HA -0.01 0.10 0.56 -0.75 4.34 4.24 2k7rA4 ARG 105 HB2 -0.04 0.01 -0.10 -0.04 1.90 1.72 2k7rA4 ARG 105 HB3 -0.03 -0.02 0.00 -0.04 1.80 1.70 2k7rA4 ARG 105 HG2 -0.00 0.03 -0.22 -0.04 1.67 1.44 2k7rA4 ARG 105 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.61 2k7rA4 ARG 105 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 2k7rA4 ARG 105 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2k7rA4 LYS 106 H 0.00 0.12 -0.15 -0.55 8.42 7.84 2k7rA4 LYS 106 HA 0.00 0.25 0.74 -0.75 4.32 4.56 2k7rA4 LYS 106 HB2 0.01 0.34 0.02 -0.04 1.87 2.20 2k7rA4 LYS 106 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 2k7rA4 LYS 106 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 2k7rA4 LYS 106 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 2k7rA4 LYS 106 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2k7rA4 LYS 106 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2k7rA4 LYS 106 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2k7rA4 LYS 106 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95