============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 -15.912 32.396 -10.295 -99.200 -91.000 HIS 4 0.900 -11.641 28.478 -3.656 -99.200 -91.000 HIS 5 0.900 -18.724 31.270 -2.541 -99.200 -91.000 HIS 6 0.900 -22.479 26.262 -6.940 -99.200 -91.000 HIS 7 0.900 -17.762 22.161 -2.436 -99.200 -91.000 HIS 8 0.900 -20.993 22.456 -12.326 -99.200 -91.000 HIS 10 0.900 -25.107 14.756 -4.573 -99.200 -91.000 HIS 67 0.900 -10.410 3.552 -1.878 -99.200 -91.000 TYR 72 0.840 -4.614 -3.329 -8.424 -99.200 -91.000 TYR 76 0.840 -0.855 -11.098 -4.554 -99.200 -91.000 PHE 87 1.000 -0.782 -11.646 11.806 -99.200 -91.000 PHE 89 1.000 -0.670 -8.203 0.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk1A7 MET 1 HA 0.19 -0.01 0.13 -0.75 4.52 4.07 2kk1A7 MET 1 HB2 0.02 0.00 0.14 -0.04 2.15 2.27 2kk1A7 MET 1 HB3 0.04 -0.01 0.07 -0.04 2.03 2.09 2kk1A7 MET 1 HG2 -0.03 -0.01 -0.06 -0.04 2.63 2.49 2kk1A7 MET 1 HG3 -0.01 -0.00 0.02 -0.04 2.56 2.52 2kk1A7 MET 1 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 2kk1A7 GLY 2 H 0.09 0.15 0.04 -0.55 8.43 8.16 2kk1A7 GLY 2 HA2 -0.12 0.09 0.30 -0.51 4.01 3.77 2kk1A7 GLY 2 HA3 0.01 -0.02 0.35 -0.51 4.01 3.83 2kk1A7 HIS 3 H 0.04 0.14 0.10 -0.55 8.41 8.14 2kk1A7 HIS 3 HA -0.05 0.07 0.50 -0.75 4.63 4.39 2kk1A7 HIS 3 HB2 -0.01 0.01 0.24 -0.04 3.26 3.47 2kk1A7 HIS 3 HB3 -0.01 0.01 0.16 -0.04 3.20 3.31 2kk1A7 HIS 3 HD2 -0.02 -0.00 0.07 -0.04 6.97 6.97 2kk1A7 HIS 3 HE1 -0.06 0.02 0.00 -0.04 7.75 7.66 2kk1A7 HIS 4 H -0.26 0.59 0.25 -0.55 8.41 8.44 2kk1A7 HIS 4 HA 0.01 0.20 0.63 -0.75 4.63 4.72 2kk1A7 HIS 4 HB2 -0.04 -0.00 0.11 -0.04 3.26 3.29 2kk1A7 HIS 4 HB3 0.00 -0.01 -0.09 -0.04 3.20 3.06 2kk1A7 HIS 4 HD2 -0.01 -0.10 -0.25 -0.04 6.97 6.57 2kk1A7 HIS 4 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 2kk1A7 HIS 5 H 0.00 0.05 0.08 -0.55 8.41 8.00 2kk1A7 HIS 5 HA -0.10 0.12 0.40 -0.75 4.63 4.30 2kk1A7 HIS 5 HB2 -0.14 0.05 0.13 -0.04 3.26 3.26 2kk1A7 HIS 5 HB3 0.02 -0.03 0.07 -0.04 3.20 3.22 2kk1A7 HIS 5 HD2 0.09 -0.02 -0.24 -0.04 6.97 6.76 2kk1A7 HIS 5 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 2kk1A7 HIS 6 H 0.18 0.05 -0.29 -0.55 8.41 7.80 2kk1A7 HIS 6 HA 0.10 0.18 0.77 -0.75 4.63 4.92 2kk1A7 HIS 6 HB2 0.14 -0.02 -0.10 -0.04 3.26 3.25 2kk1A7 HIS 6 HB3 0.09 -0.02 0.02 -0.04 3.20 3.24 2kk1A7 HIS 6 HD2 0.18 -0.09 -0.53 -0.04 6.97 6.48 2kk1A7 HIS 6 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 2kk1A7 HIS 7 H -0.07 0.20 0.10 -0.55 8.41 8.09 2kk1A7 HIS 7 HA 0.07 0.05 0.66 -0.75 4.63 4.66 2kk1A7 HIS 7 HB2 -0.08 0.01 0.21 -0.04 3.26 3.36 2kk1A7 HIS 7 HB3 -0.00 0.02 0.07 -0.04 3.20 3.25 2kk1A7 HIS 7 HD2 0.02 -0.04 -0.00 -0.04 6.97 6.91 2kk1A7 HIS 7 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2kk1A7 HIS 8 H 0.23 0.18 0.19 -0.55 8.41 8.47 2kk1A7 HIS 8 HA 0.24 0.12 0.30 -0.75 4.63 4.54 2kk1A7 HIS 8 HB2 0.18 0.06 0.03 -0.04 3.26 3.49 2kk1A7 HIS 8 HB3 0.10 -0.02 0.07 -0.04 3.20 3.31 2kk1A7 HIS 8 HD2 0.04 -0.00 0.00 -0.04 6.97 6.96 2kk1A7 HIS 8 HE1 0.02 -0.02 0.02 -0.04 7.75 7.73 2kk1A7 SER 9 H 0.14 0.04 -0.28 -0.55 8.46 7.81 2kk1A7 SER 9 HA 0.02 0.23 0.89 -0.75 4.49 4.88 2kk1A7 SER 9 HB2 0.11 0.01 -0.10 -0.04 3.95 3.92 2kk1A7 SER 9 HB3 0.09 -0.02 -0.04 -0.04 3.93 3.92 2kk1A7 HIS 10 H 0.07 0.25 0.17 -0.55 8.41 8.36 2kk1A7 HIS 10 HA -0.01 0.06 0.50 -0.75 4.63 4.42 2kk1A7 HIS 10 HB2 -0.02 0.17 -0.28 -0.04 3.26 3.09 2kk1A7 HIS 10 HB3 -0.02 0.01 -0.12 -0.04 3.20 3.03 2kk1A7 HIS 10 HD2 -0.04 0.05 0.07 -0.04 6.97 7.01 2kk1A7 HIS 10 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 2kk1A7 MET 11 H -0.97 0.11 0.13 -0.55 8.47 7.20 2kk1A7 MET 11 HA -0.08 0.07 0.58 -0.75 4.52 4.34 2kk1A7 MET 11 HB2 -0.28 0.01 0.06 -0.04 2.15 1.90 2kk1A7 MET 11 HB3 -0.09 0.02 0.10 -0.04 2.03 2.02 2kk1A7 MET 11 HG2 -0.13 0.02 0.03 -0.04 2.63 2.51 2kk1A7 MET 11 HG3 -0.31 -0.03 0.06 -0.04 2.56 2.24 2kk1A7 MET 11 HE3 -0.10 0.01 -0.01 -0.04 2.10 1.97 2kk1A7 ALA 12 H -0.00 0.10 0.17 -0.55 8.40 8.12 2kk1A7 ALA 12 HA 0.06 0.24 0.75 -0.75 4.34 4.64 2kk1A7 ALA 12 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2kk1A7 ASN 13 H 0.03 0.22 0.13 -0.55 8.53 8.36 2kk1A7 ASN 13 HA 0.03 0.11 0.34 -0.75 4.76 4.48 2kk1A7 ASN 13 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 2kk1A7 ASN 13 HB3 0.01 0.04 0.19 -0.04 2.79 2.99 2kk1A7 ASN 13 HD21 0.02 -0.04 0.09 -0.04 7.03 7.07 2kk1A7 ASN 13 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 2kk1A7 GLY 14 H 0.01 0.05 -0.79 -0.55 8.43 7.16 2kk1A7 GLY 14 HA2 0.01 0.21 0.68 -0.51 4.01 4.39 2kk1A7 GLY 14 HA3 0.01 0.04 0.26 -0.51 4.01 3.80 2kk1A7 ALA 15 H 0.01 0.16 -0.47 -0.55 8.40 7.55 2kk1A7 ALA 15 HA 0.00 0.15 0.65 -0.75 4.34 4.38 2kk1A7 ALA 15 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2kk1A7 ALA 16 H 0.00 0.11 0.04 -0.55 8.40 8.01 2kk1A7 ALA 16 HA 0.00 0.09 0.47 -0.75 4.34 4.15 2kk1A7 ALA 16 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2kk1A7 GLY 17 H 0.00 0.26 0.19 -0.55 8.43 8.34 2kk1A7 GLY 17 HA2 0.00 0.21 0.33 -0.51 4.01 4.04 2kk1A7 GLY 17 HA3 0.00 0.10 0.36 -0.51 4.01 3.97 2kk1A7 THR 18 H 0.00 0.46 -0.67 -0.55 8.28 7.52 2kk1A7 THR 18 HA 0.00 0.02 0.17 -0.75 4.39 3.83 2kk1A7 THR 18 HB 0.00 0.08 -0.14 -0.04 4.32 4.22 2kk1A7 THR 18 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2kk1A7 LYS 19 H 0.00 0.21 -0.28 -0.55 8.42 7.80 2kk1A7 LYS 19 HA 0.00 0.09 0.59 -0.75 4.32 4.24 2kk1A7 LYS 19 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 2kk1A7 LYS 19 HB3 0.00 0.06 0.12 -0.04 1.79 1.93 2kk1A7 LYS 19 HG2 0.00 0.18 0.20 -0.04 1.46 1.80 2kk1A7 LYS 19 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.36 2kk1A7 LYS 19 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2kk1A7 LYS 19 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2kk1A7 LYS 19 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 2kk1A7 LYS 19 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2kk1A7 VAL 20 H 0.00 0.07 -0.39 -0.55 8.24 7.38 2kk1A7 VAL 20 HA 0.00 0.13 0.90 -0.75 4.13 4.41 2kk1A7 VAL 20 HB 0.00 -0.06 0.16 -0.04 2.12 2.18 2kk1A7 VAL 20 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 2kk1A7 VAL 20 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 2kk1A7 ALA 21 H 0.00 0.05 -0.06 -0.55 8.40 7.85 2kk1A7 ALA 21 HA 0.00 0.16 0.65 -0.75 4.34 4.40 2kk1A7 ALA 21 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2kk1A7 LEU 22 H 0.00 0.21 0.11 -0.55 8.37 8.15 2kk1A7 LEU 22 HA 0.00 0.13 0.41 -0.75 4.35 4.14 2kk1A7 LEU 22 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 2kk1A7 LEU 22 HB3 -0.00 0.01 0.15 -0.04 1.64 1.76 2kk1A7 LEU 22 HG 0.00 -0.02 0.05 -0.04 1.64 1.64 2kk1A7 LEU 22 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2kk1A7 LEU 22 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2kk1A7 ARG 23 H 0.00 -0.08 -0.61 -0.55 8.46 7.22 2kk1A7 ARG 23 HA -0.00 0.09 0.51 -0.75 4.34 4.18 2kk1A7 ARG 23 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 2kk1A7 ARG 23 HB3 0.00 -0.02 0.15 -0.04 1.80 1.90 2kk1A7 ARG 23 HG2 -0.00 0.04 -0.04 -0.04 1.67 1.63 2kk1A7 ARG 23 HG3 -0.00 -0.00 -0.00 -0.04 1.67 1.62 2kk1A7 ARG 23 HD2 -0.00 0.04 0.06 -0.04 3.22 3.28 2kk1A7 ARG 23 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 2kk1A7 LYS 24 H -0.00 0.46 0.16 -0.55 8.42 8.48 2kk1A7 LYS 24 HA -0.00 0.17 0.77 -0.75 4.32 4.51 2kk1A7 LYS 24 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.96 2kk1A7 LYS 24 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.72 2kk1A7 LYS 24 HG2 0.00 0.03 -0.22 -0.04 1.46 1.23 2kk1A7 LYS 24 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 2kk1A7 LYS 24 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 2kk1A7 LYS 24 HD3 0.00 0.07 -0.06 -0.04 1.68 1.64 2kk1A7 LYS 24 HE2 0.00 0.21 -0.04 -0.04 2.99 3.12 2kk1A7 LYS 24 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 2kk1A7 THR 25 H -0.00 0.11 0.17 -0.55 8.28 8.01 2kk1A7 THR 25 HA -0.00 0.22 0.87 -0.75 4.39 4.72 2kk1A7 THR 25 HB -0.00 0.02 -0.08 -0.04 4.32 4.22 2kk1A7 THR 25 HG23 -0.00 0.04 -0.02 -0.04 1.22 1.20 2kk1A7 LYS 26 H -0.01 0.10 0.13 -0.55 8.42 8.09 2kk1A7 LYS 26 HA -0.01 0.10 0.50 -0.75 4.32 4.16 2kk1A7 LYS 26 HB2 -0.01 0.05 -0.01 -0.04 1.87 1.86 2kk1A7 LYS 26 HB3 -0.01 -0.11 0.03 -0.04 1.79 1.66 2kk1A7 LYS 26 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2kk1A7 LYS 26 HG3 -0.01 0.01 0.04 -0.04 1.46 1.47 2kk1A7 LYS 26 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2kk1A7 LYS 26 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 2kk1A7 LYS 26 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 2kk1A7 LYS 26 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2kk1A7 GLN 27 H -0.01 0.00 0.10 -0.55 8.47 8.02 2kk1A7 GLN 27 HA -0.01 0.24 0.85 -0.75 4.36 4.69 2kk1A7 GLN 27 HB2 -0.00 0.01 0.01 -0.04 2.15 2.13 2kk1A7 GLN 27 HB3 -0.00 0.10 -0.10 -0.04 2.02 1.98 2kk1A7 GLN 27 HG2 -0.01 0.01 0.05 -0.04 2.40 2.41 2kk1A7 GLN 27 HG3 -0.01 -0.11 0.10 -0.04 2.39 2.33 2kk1A7 GLN 27 HE21 -0.00 -0.05 -0.07 -0.04 6.97 6.81 2kk1A7 GLN 27 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 2kk1A7 ALA 28 H -0.01 0.12 0.17 -0.55 8.40 8.14 2kk1A7 ALA 28 HA -0.01 0.23 0.82 -0.75 4.34 4.63 2kk1A7 ALA 28 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.34 2kk1A7 ALA 29 H -0.01 0.25 0.15 -0.55 8.40 8.25 2kk1A7 ALA 29 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2kk1A7 ALA 29 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 2kk1A7 GLU 30 H -0.00 0.09 -0.10 -0.55 8.60 8.04 2kk1A7 GLU 30 HA -0.00 0.13 0.32 -0.75 4.29 3.99 2kk1A7 GLU 30 HB2 -0.00 -0.03 -0.01 -0.04 2.09 2.01 2kk1A7 GLU 30 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 2kk1A7 GLU 30 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 2kk1A7 GLU 30 HG3 -0.00 -0.09 0.04 -0.04 2.34 2.24 2kk1A7 LYS 31 H -0.01 0.19 -0.83 -0.55 8.42 7.21 2kk1A7 LYS 31 HA -0.01 0.22 0.82 -0.75 4.32 4.60 2kk1A7 LYS 31 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.75 2kk1A7 LYS 31 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 2kk1A7 LYS 31 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 2kk1A7 LYS 31 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2kk1A7 LYS 31 HD2 -0.01 0.05 0.17 -0.04 1.69 1.86 2kk1A7 LYS 31 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 2kk1A7 LYS 31 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 2kk1A7 LYS 31 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 2kk1A7 ILE 32 H -0.01 0.29 0.07 -0.55 8.25 8.05 2kk1A7 ILE 32 HA -0.01 0.00 0.51 -0.75 4.18 3.92 2kk1A7 ILE 32 HB -0.01 0.12 0.23 -0.04 1.89 2.19 2kk1A7 ILE 32 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.36 2kk1A7 ILE 32 HG13 -0.01 0.28 -0.14 -0.04 1.21 1.30 2kk1A7 ILE 32 HG23 -0.02 -0.07 -0.09 -0.04 0.93 0.71 2kk1A7 ILE 32 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2kk1A7 SER 33 H -0.02 0.22 0.26 -0.55 8.46 8.36 2kk1A7 SER 33 HA -0.04 0.11 0.35 -0.75 4.49 4.16 2kk1A7 SER 33 HB2 -0.08 0.04 0.02 -0.04 3.95 3.88 2kk1A7 SER 33 HB3 -0.04 0.08 0.15 -0.04 3.93 4.08 2kk1A7 ALA 34 H -0.02 0.08 -0.13 -0.55 8.40 7.78 2kk1A7 ALA 34 HA 0.00 0.07 0.28 -0.75 4.34 3.94 2kk1A7 ALA 34 HB3 -0.02 0.05 0.02 -0.04 1.41 1.41 2kk1A7 ASP 35 H -0.02 0.15 -0.55 -0.55 8.40 7.44 2kk1A7 ASP 35 HA -0.01 0.10 0.50 -0.75 4.63 4.47 2kk1A7 ASP 35 HB2 -0.01 -0.14 0.09 -0.04 2.71 2.61 2kk1A7 ASP 35 HB3 -0.01 0.24 0.08 -0.04 2.70 2.97 2kk1A7 LYS 36 H -0.01 0.34 -0.13 -0.55 8.42 8.06 2kk1A7 LYS 36 HA 0.01 0.01 0.50 -0.75 4.32 4.09 2kk1A7 LYS 36 HB2 -0.01 0.01 0.04 -0.04 1.87 1.86 2kk1A7 LYS 36 HB3 -0.03 0.15 0.14 -0.04 1.79 2.00 2kk1A7 LYS 36 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 2kk1A7 LYS 36 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2kk1A7 LYS 36 HD2 -0.06 0.02 -0.15 -0.04 1.69 1.45 2kk1A7 LYS 36 HD3 0.02 -0.05 -0.33 -0.04 1.68 1.27 2kk1A7 LYS 36 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2kk1A7 LYS 36 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 2kk1A7 ILE 37 H 0.01 0.41 -0.30 -0.55 8.25 7.82 2kk1A7 ILE 37 HA 0.09 -0.02 0.45 -0.75 4.18 3.95 2kk1A7 ILE 37 HB 0.13 0.11 0.16 -0.04 1.89 2.24 2kk1A7 ILE 37 HG12 -0.07 0.33 -0.11 -0.04 1.49 1.60 2kk1A7 ILE 37 HG13 -0.09 -0.02 -0.05 -0.04 1.21 1.01 2kk1A7 ILE 37 HG23 0.25 0.02 -0.03 -0.04 0.93 1.13 2kk1A7 ILE 37 HD13 -0.46 -0.03 -0.13 -0.04 0.88 0.22 2kk1A7 SER 38 H 0.10 0.43 0.18 -0.55 8.46 8.62 2kk1A7 SER 38 HA 0.17 0.22 0.62 -0.75 4.49 4.74 2kk1A7 SER 38 HB2 0.07 -0.15 0.10 -0.04 3.95 3.92 2kk1A7 SER 38 HB3 0.07 -0.09 0.14 -0.04 3.93 4.01 2kk1A7 LYS 39 H 0.19 0.21 0.15 -0.55 8.42 8.42 2kk1A7 LYS 39 HA -0.11 0.13 0.36 -0.75 4.32 3.94 2kk1A7 LYS 39 HB2 0.20 0.11 0.13 -0.04 1.87 2.27 2kk1A7 LYS 39 HB3 0.08 -0.06 0.16 -0.04 1.79 1.93 2kk1A7 LYS 39 HG2 0.02 -0.04 -0.30 -0.04 1.46 1.10 2kk1A7 LYS 39 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 2kk1A7 LYS 39 HD2 0.07 0.11 0.00 -0.04 1.69 1.83 2kk1A7 LYS 39 HD3 0.05 -0.04 0.00 -0.04 1.68 1.65 2kk1A7 LYS 39 HE2 0.02 0.02 -0.14 -0.04 2.99 2.85 2kk1A7 LYS 39 HE3 0.03 0.07 -0.03 -0.04 2.99 3.02 2kk1A7 GLU 40 H 0.04 0.12 -0.11 -0.55 8.60 8.10 2kk1A7 GLU 40 HA -0.00 0.09 0.39 -0.75 4.29 4.01 2kk1A7 GLU 40 HB2 0.01 0.05 0.02 -0.04 2.09 2.12 2kk1A7 GLU 40 HB3 0.02 0.05 0.09 -0.04 1.99 2.10 2kk1A7 GLU 40 HG2 0.04 -0.09 0.03 -0.04 2.34 2.28 2kk1A7 GLU 40 HG3 0.03 0.06 -0.07 -0.04 2.34 2.32 2kk1A7 ALA 41 H 0.04 0.07 -0.33 -0.55 8.40 7.63 2kk1A7 ALA 41 HA 0.04 0.02 0.32 -0.75 4.34 3.97 2kk1A7 ALA 41 HB3 0.13 0.05 0.12 -0.04 1.41 1.67 2kk1A7 LEU 42 H -0.02 0.55 -0.25 -0.55 8.37 8.10 2kk1A7 LEU 42 HA -0.12 0.01 0.44 -0.75 4.35 3.93 2kk1A7 LEU 42 HB2 -0.20 0.07 -0.02 -0.04 1.64 1.45 2kk1A7 LEU 42 HB3 -0.27 0.11 0.08 -0.04 1.64 1.52 2kk1A7 LEU 42 HG -0.02 -0.07 -0.04 -0.04 1.64 1.47 2kk1A7 LEU 42 HD13 -0.23 0.02 -0.13 -0.04 0.93 0.54 2kk1A7 LEU 42 HD23 -0.05 -0.02 -0.23 -0.04 0.89 0.55 2kk1A7 LEU 43 H -0.08 0.58 -0.05 -0.55 8.37 8.28 2kk1A7 LEU 43 HA -0.06 0.01 0.36 -0.75 4.35 3.90 2kk1A7 LEU 43 HB2 -0.03 0.05 0.15 -0.04 1.64 1.76 2kk1A7 LEU 43 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 2kk1A7 LEU 43 HG -0.06 0.26 0.06 -0.04 1.64 1.86 2kk1A7 LEU 43 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2kk1A7 LEU 43 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2kk1A7 GLU 44 H -0.05 0.69 -0.13 -0.55 8.60 8.56 2kk1A7 GLU 44 HA -0.04 0.03 0.46 -0.75 4.29 3.99 2kk1A7 GLU 44 HB2 -0.03 0.08 0.11 -0.04 2.09 2.20 2kk1A7 GLU 44 HB3 -0.03 -0.04 0.00 -0.04 1.99 1.89 2kk1A7 GLU 44 HG2 -0.01 0.29 0.06 -0.04 2.34 2.63 2kk1A7 GLU 44 HG3 -0.01 -0.06 -0.05 -0.04 2.34 2.19 2kk1A7 CYS 45 H -0.14 0.51 -0.11 -0.55 8.50 8.21 2kk1A7 CYS 45 HA -0.14 0.01 0.45 -0.75 4.58 4.15 2kk1A7 CYS 45 HB2 -0.50 0.10 0.18 -0.04 2.97 2.72 2kk1A7 CYS 45 HB3 -0.48 -0.05 0.03 -0.04 2.97 2.43 2kk1A7 ALA 46 H -0.14 0.66 -0.15 -0.55 8.40 8.22 2kk1A7 ALA 46 HA -0.10 0.02 0.48 -0.75 4.34 3.98 2kk1A7 ALA 46 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 2kk1A7 ASP 47 H -0.06 0.57 -0.20 -0.55 8.40 8.16 2kk1A7 ASP 47 HA -0.03 -0.03 0.41 -0.75 4.63 4.23 2kk1A7 ASP 47 HB2 -0.03 0.15 0.16 -0.04 2.71 2.95 2kk1A7 ASP 47 HB3 -0.04 0.12 0.14 -0.04 2.70 2.89 2kk1A7 LEU 48 H -0.06 0.43 -0.35 -0.55 8.37 7.85 2kk1A7 LEU 48 HA -0.03 -0.01 0.36 -0.75 4.35 3.92 2kk1A7 LEU 48 HB2 -0.06 0.29 0.13 -0.04 1.64 1.96 2kk1A7 LEU 48 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.49 2kk1A7 LEU 48 HG -0.05 0.27 0.11 -0.04 1.64 1.93 2kk1A7 LEU 48 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 2kk1A7 LEU 48 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 2kk1A7 LEU 49 H -0.05 0.34 -0.33 -0.55 8.37 7.78 2kk1A7 LEU 49 HA -0.03 0.01 0.33 -0.75 4.35 3.92 2kk1A7 LEU 49 HB2 -0.05 0.22 0.18 -0.04 1.64 1.95 2kk1A7 LEU 49 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.47 2kk1A7 LEU 49 HG -0.03 -0.04 -0.07 -0.04 1.64 1.46 2kk1A7 LEU 49 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.80 2kk1A7 LEU 49 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 2kk1A7 SER 50 H -0.03 0.39 -0.08 -0.55 8.46 8.19 2kk1A7 SER 50 HA -0.02 0.00 0.35 -0.75 4.49 4.07 2kk1A7 SER 50 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 2kk1A7 SER 50 HB3 -0.02 0.01 0.09 -0.04 3.93 3.96 2kk1A7 SER 51 H -0.02 0.62 -0.08 -0.55 8.46 8.43 2kk1A7 SER 51 HA -0.01 0.00 0.42 -0.75 4.49 4.15 2kk1A7 SER 51 HB2 -0.02 0.09 0.10 -0.04 3.95 4.08 2kk1A7 SER 51 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.84 2kk1A7 ALA 52 H -0.02 0.61 -0.19 -0.55 8.40 8.26 2kk1A7 ALA 52 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 2kk1A7 ALA 52 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 2kk1A7 LEU 53 H -0.01 0.39 -0.38 -0.55 8.37 7.82 2kk1A7 LEU 53 HA -0.01 0.05 0.67 -0.75 4.35 4.30 2kk1A7 LEU 53 HB2 -0.01 0.11 0.15 -0.04 1.64 1.84 2kk1A7 LEU 53 HB3 -0.01 -0.10 0.03 -0.04 1.64 1.52 2kk1A7 LEU 53 HG -0.02 0.20 -0.03 -0.04 1.64 1.75 2kk1A7 LEU 53 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 2kk1A7 LEU 53 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2kk1A7 THR 54 H -0.01 0.40 -0.07 -0.55 8.28 8.05 2kk1A7 THR 54 HA -0.01 -0.01 0.53 -0.75 4.39 4.14 2kk1A7 THR 54 HB -0.01 -0.08 0.08 -0.04 4.32 4.26 2kk1A7 THR 54 HG23 -0.01 0.05 0.03 -0.04 1.22 1.25 2kk1A7 GLU 55 H -0.01 0.26 -0.35 -0.55 8.60 7.96 2kk1A7 GLU 55 HA -0.01 0.14 0.84 -0.75 4.29 4.51 2kk1A7 GLU 55 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 2kk1A7 GLU 55 HB3 -0.01 -0.06 -0.03 -0.04 1.99 1.85 2kk1A7 GLU 55 HG2 -0.01 0.31 0.08 -0.04 2.34 2.67 2kk1A7 GLU 55 HG3 -0.01 0.03 -0.23 -0.04 2.34 2.10 2kk1A7 PRO 56 HA -0.01 0.02 0.47 -0.51 4.44 4.42 2kk1A7 PRO 56 HB2 -0.01 0.04 0.04 -0.04 2.28 2.32 2kk1A7 PRO 56 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 2kk1A7 PRO 56 HG2 -0.00 0.00 0.16 -0.04 2.03 2.15 2kk1A7 PRO 56 HG3 -0.00 0.01 0.11 -0.04 2.03 2.10 2kk1A7 PRO 56 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 2kk1A7 PRO 56 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 2kk1A7 VAL 57 H -0.01 0.20 0.17 -0.55 8.24 8.05 2kk1A7 VAL 57 HA -0.00 0.14 0.73 -0.75 4.13 4.24 2kk1A7 VAL 57 HB -0.00 -0.07 0.08 -0.04 2.12 2.09 2kk1A7 VAL 57 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.66 2kk1A7 VAL 57 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 2kk1A7 PRO 58 HA -0.01 0.29 0.82 -0.51 4.44 5.04 2kk1A7 PRO 58 HB2 -0.00 -0.22 0.12 -0.04 2.28 2.13 2kk1A7 PRO 58 HB3 -0.00 0.14 0.22 -0.04 2.02 2.33 2kk1A7 PRO 58 HG2 -0.00 -0.09 0.18 -0.04 2.03 2.08 2kk1A7 PRO 58 HG3 -0.00 0.08 0.13 -0.04 2.03 2.20 2kk1A7 PRO 58 HD2 -0.00 0.13 0.26 -0.04 3.68 4.03 2kk1A7 PRO 58 HD3 -0.00 0.18 0.18 -0.04 3.65 3.96 2kk1A7 ASN 59 H -0.01 0.36 0.07 -0.55 8.53 8.40 2kk1A7 ASN 59 HA -0.01 0.08 0.35 -0.75 4.76 4.43 2kk1A7 ASN 59 HB2 -0.01 0.20 0.06 -0.04 2.88 3.10 2kk1A7 ASN 59 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.73 2kk1A7 ASN 59 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 2kk1A7 ASN 59 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 2kk1A7 SER 60 H -0.01 0.19 -0.19 -0.55 8.46 7.90 2kk1A7 SER 60 HA -0.01 0.08 0.45 -0.75 4.49 4.26 2kk1A7 SER 60 HB2 -0.00 0.03 0.01 -0.04 3.95 3.94 2kk1A7 SER 60 HB3 -0.00 0.06 0.10 -0.04 3.93 4.04 2kk1A7 GLN 61 H -0.00 0.19 -0.25 -0.55 8.47 7.87 2kk1A7 GLN 61 HA 0.00 0.01 0.43 -0.75 4.36 4.06 2kk1A7 GLN 61 HB2 0.00 -0.04 0.12 -0.04 2.15 2.20 2kk1A7 GLN 61 HB3 -0.00 0.24 0.12 -0.04 2.02 2.34 2kk1A7 GLN 61 HG2 0.00 -0.07 0.03 -0.04 2.40 2.32 2kk1A7 GLN 61 HG3 -0.00 0.03 0.01 -0.04 2.39 2.38 2kk1A7 GLN 61 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 2kk1A7 GLN 61 HE22 -0.01 0.04 -0.10 -0.04 7.69 7.58 2kk1A7 LEU 62 H -0.00 0.41 -0.17 -0.55 8.37 8.05 2kk1A7 LEU 62 HA -0.00 0.04 0.30 -0.75 4.35 3.93 2kk1A7 LEU 62 HB2 -0.00 0.10 0.14 -0.04 1.64 1.84 2kk1A7 LEU 62 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2kk1A7 LEU 62 HG -0.01 0.10 -0.11 -0.04 1.64 1.58 2kk1A7 LEU 62 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2kk1A7 LEU 62 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.74 2kk1A7 VAL 63 H 0.00 0.56 -0.17 -0.55 8.24 8.08 2kk1A7 VAL 63 HA 0.02 0.03 0.47 -0.75 4.13 3.90 2kk1A7 VAL 63 HB -0.01 0.09 0.14 -0.04 2.12 2.30 2kk1A7 VAL 63 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2kk1A7 VAL 63 HG23 -0.00 0.06 0.07 -0.04 0.95 1.03 2kk1A7 ASP 64 H 0.01 0.52 -0.17 -0.55 8.40 8.21 2kk1A7 ASP 64 HA 0.03 0.01 0.43 -0.75 4.63 4.34 2kk1A7 ASP 64 HB2 0.00 0.06 0.12 -0.04 2.71 2.86 2kk1A7 ASP 64 HB3 0.01 0.04 0.23 -0.04 2.70 2.93 2kk1A7 THR 65 H 0.02 0.79 0.08 -0.55 8.28 8.62 2kk1A7 THR 65 HA 0.02 0.01 0.47 -0.75 4.39 4.14 2kk1A7 THR 65 HB -0.01 0.08 0.02 -0.04 4.32 4.37 2kk1A7 THR 65 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.07 2kk1A7 GLY 66 H 0.02 0.48 -0.27 -0.55 8.43 8.11 2kk1A7 GLY 66 HA2 -0.02 0.01 0.50 -0.51 4.01 3.99 2kk1A7 GLY 66 HA3 0.01 0.13 0.32 -0.51 4.01 3.95 2kk1A7 HIS 67 H 0.12 0.52 -0.27 -0.55 8.41 8.23 2kk1A7 HIS 67 HA 0.00 0.00 0.39 -0.75 4.63 4.28 2kk1A7 HIS 67 HB2 0.00 0.14 0.17 -0.04 3.26 3.53 2kk1A7 HIS 67 HB3 0.01 0.10 0.17 -0.04 3.20 3.44 2kk1A7 HIS 67 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 2kk1A7 HIS 67 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 2kk1A7 GLN 68 H 0.10 0.44 -0.18 -0.55 8.47 8.28 2kk1A7 GLN 68 HA 0.06 0.02 0.43 -0.75 4.36 4.11 2kk1A7 GLN 68 HB2 0.22 -0.06 0.08 -0.04 2.15 2.35 2kk1A7 GLN 68 HB3 0.12 0.06 0.12 -0.04 2.02 2.28 2kk1A7 GLN 68 HG2 0.04 0.19 0.17 -0.04 2.40 2.76 2kk1A7 GLN 68 HG3 0.02 -0.01 -0.14 -0.04 2.39 2.21 2kk1A7 GLN 68 HE21 0.12 -0.01 -0.01 -0.04 6.97 7.03 2kk1A7 GLN 68 HE22 0.26 -0.05 -0.01 -0.04 7.69 7.85 2kk1A7 LEU 69 H 0.00 0.39 -0.45 -0.55 8.37 7.76 2kk1A7 LEU 69 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 2kk1A7 LEU 69 HB2 -0.04 0.35 0.16 -0.04 1.64 2.06 2kk1A7 LEU 69 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 2kk1A7 LEU 69 HG -0.09 -0.00 0.01 -0.04 1.64 1.51 2kk1A7 LEU 69 HD13 -0.16 -0.03 -0.00 -0.04 0.93 0.69 2kk1A7 LEU 69 HD23 -0.16 0.08 -0.09 -0.04 0.89 0.67 2kk1A7 LEU 70 H -0.07 0.46 -0.38 -0.55 8.37 7.83 2kk1A7 LEU 70 HA -0.03 0.02 0.52 -0.75 4.35 4.10 2kk1A7 LEU 70 HB2 -0.28 0.37 0.20 -0.04 1.64 1.89 2kk1A7 LEU 70 HB3 -0.13 -0.05 0.01 -0.04 1.64 1.43 2kk1A7 LEU 70 HG -0.12 -0.01 0.05 -0.04 1.64 1.52 2kk1A7 LEU 70 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.84 2kk1A7 LEU 70 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2kk1A7 ASP 71 H -0.00 0.33 -0.22 -0.55 8.40 7.96 2kk1A7 ASP 71 HA -0.01 0.04 0.48 -0.75 4.63 4.39 2kk1A7 ASP 71 HB2 -0.02 -0.01 0.12 -0.04 2.71 2.76 2kk1A7 ASP 71 HB3 0.04 0.19 0.19 -0.04 2.70 3.08 2kk1A7 TYR 72 H 0.32 0.46 -0.04 -0.55 8.29 8.48 2kk1A7 TYR 72 HA 0.05 0.03 0.43 -0.75 4.56 4.31 2kk1A7 TYR 72 HB2 0.01 0.08 0.18 -0.04 3.06 3.29 2kk1A7 TYR 72 HB3 0.01 -0.02 -0.03 -0.04 2.98 2.90 2kk1A7 TYR 72 HD2 -0.00 0.17 -0.07 -0.04 7.15 7.20 2kk1A7 TYR 72 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 2kk1A7 CYS 73 H 0.19 0.71 -0.08 -0.55 8.50 8.77 2kk1A7 CYS 73 HA 0.50 -0.00 0.35 -0.75 4.58 4.67 2kk1A7 CYS 73 HB2 0.07 0.06 0.17 -0.04 2.97 3.22 2kk1A7 CYS 73 HB3 0.13 -0.03 0.01 -0.04 2.97 3.04 2kk1A7 SER 74 H 0.10 0.56 -0.22 -0.55 8.46 8.36 2kk1A7 SER 74 HA 0.10 0.00 0.36 -0.75 4.49 4.20 2kk1A7 SER 74 HB2 0.03 -0.06 0.03 -0.04 3.95 3.90 2kk1A7 SER 74 HB3 0.03 0.05 0.14 -0.04 3.93 4.11 2kk1A7 GLY 75 H 0.07 0.45 -0.19 -0.55 8.43 8.21 2kk1A7 GLY 75 HA2 0.02 0.04 0.55 -0.51 4.01 4.11 2kk1A7 GLY 75 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 2kk1A7 TYR 76 H 0.20 0.52 -0.11 -0.55 8.29 8.34 2kk1A7 TYR 76 HA -0.04 0.11 0.43 -0.75 4.56 4.31 2kk1A7 TYR 76 HB2 0.05 0.08 0.09 -0.04 3.06 3.23 2kk1A7 TYR 76 HB3 0.00 -0.02 0.10 -0.04 2.98 3.02 2kk1A7 TYR 76 HD2 -0.33 0.20 -0.14 -0.04 7.15 6.84 2kk1A7 TYR 76 HE2 -0.15 -0.10 -0.12 -0.04 6.85 6.44 2kk1A7 VAL 77 H 0.15 0.68 -0.05 -0.55 8.24 8.47 2kk1A7 VAL 77 HA -0.28 -0.02 0.29 -0.75 4.13 3.36 2kk1A7 VAL 77 HB 0.38 0.04 0.09 -0.04 2.12 2.60 2kk1A7 VAL 77 HG13 0.11 0.04 -0.01 -0.04 0.97 1.07 2kk1A7 VAL 77 HG23 0.14 -0.03 -0.01 -0.04 0.95 1.01 2kk1A7 ASP 78 H -0.02 0.25 -0.47 -0.55 8.40 7.62 2kk1A7 ASP 78 HA -0.03 0.03 0.37 -0.75 4.63 4.25 2kk1A7 ASP 78 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 2kk1A7 ASP 78 HB3 -0.03 0.17 0.07 -0.04 2.70 2.87 2kk1A7 CYS 79 H -0.18 0.42 -0.35 -0.55 8.50 7.83 2kk1A7 CYS 79 HA -0.12 0.03 0.45 -0.75 4.58 4.17 2kk1A7 CYS 79 HB2 -0.40 0.17 0.11 -0.04 2.97 2.82 2kk1A7 CYS 79 HB3 -0.21 -0.10 0.11 -0.04 2.97 2.73 2kk1A7 ILE 80 H -0.22 0.33 -0.49 -0.55 8.25 7.33 2kk1A7 ILE 80 HA -0.19 0.05 0.55 -0.75 4.18 3.83 2kk1A7 ILE 80 HB -0.13 0.16 0.14 -0.04 1.89 2.02 2kk1A7 ILE 80 HG12 -0.33 -0.03 -0.06 -0.04 1.49 1.03 2kk1A7 ILE 80 HG13 -0.44 0.19 -0.04 -0.04 1.21 0.87 2kk1A7 ILE 80 HG23 -0.06 -0.05 -0.15 -0.04 0.93 0.62 2kk1A7 ILE 80 HD13 -0.38 -0.03 -0.10 -0.04 0.88 0.33 2kk1A7 PRO 81 HA -0.04 0.13 0.39 -0.51 4.44 4.41 2kk1A7 PRO 81 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.19 2kk1A7 PRO 81 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 2kk1A7 PRO 81 HG2 -0.03 -0.06 0.11 -0.04 2.03 2.00 2kk1A7 PRO 81 HG3 -0.04 0.06 0.12 -0.04 2.03 2.12 2kk1A7 PRO 81 HD2 -0.08 0.01 0.28 -0.04 3.68 3.84 2kk1A7 PRO 81 HD3 -0.10 0.47 0.38 -0.04 3.65 4.36 2kk1A7 GLN 82 H -0.03 0.17 -0.11 -0.55 8.47 7.94 2kk1A7 GLN 82 HA -0.00 0.09 0.66 -0.75 4.36 4.36 2kk1A7 GLN 82 HB2 0.00 0.04 0.19 -0.04 2.15 2.34 2kk1A7 GLN 82 HB3 0.01 -0.15 0.11 -0.04 2.02 1.95 2kk1A7 GLN 82 HG2 -0.01 0.04 0.07 -0.04 2.40 2.46 2kk1A7 GLN 82 HG3 0.01 0.05 0.06 -0.04 2.39 2.47 2kk1A7 GLN 82 HE21 -0.01 -0.05 -0.22 -0.04 6.97 6.65 2kk1A7 GLN 82 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.64 2kk1A7 THR 83 H 0.01 0.32 0.24 -0.55 8.28 8.30 2kk1A7 THR 83 HA 0.05 0.16 0.34 -0.75 4.39 4.18 2kk1A7 THR 83 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 2kk1A7 THR 83 HG23 0.05 0.01 0.00 -0.04 1.22 1.23 2kk1A7 ARG 84 H 0.03 0.08 -0.22 -0.55 8.46 7.79 2kk1A7 ARG 84 HA 0.05 0.09 0.46 -0.75 4.34 4.19 2kk1A7 ARG 84 HB2 0.03 -0.06 0.09 -0.04 1.90 1.92 2kk1A7 ARG 84 HB3 0.04 0.07 0.00 -0.04 1.80 1.87 2kk1A7 ARG 84 HG2 0.01 -0.05 0.07 -0.04 1.67 1.65 2kk1A7 ARG 84 HG3 0.01 0.06 0.04 -0.04 1.67 1.73 2kk1A7 ARG 84 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2kk1A7 ARG 84 HD3 -0.02 0.03 0.01 -0.04 3.22 3.21 2kk1A7 ASN 85 H 0.05 0.08 -0.13 -0.55 8.53 7.99 2kk1A7 ASN 85 HA 0.10 0.05 0.44 -0.75 4.76 4.60 2kk1A7 ASN 85 HB2 0.03 0.08 0.10 -0.04 2.88 3.05 2kk1A7 ASN 85 HB3 0.07 0.07 -0.01 -0.04 2.79 2.88 2kk1A7 ASN 85 HD21 0.05 0.14 0.06 -0.04 7.03 7.23 2kk1A7 ASN 85 HD22 0.04 -0.12 0.06 -0.04 7.74 7.68 2kk1A7 LYS 86 H 0.07 0.54 -0.24 -0.55 8.42 8.23 2kk1A7 LYS 86 HA 0.08 0.03 0.34 -0.75 4.32 4.03 2kk1A7 LYS 86 HB2 0.02 0.13 -0.02 -0.04 1.87 1.96 2kk1A7 LYS 86 HB3 0.08 -0.03 0.13 -0.04 1.79 1.93 2kk1A7 LYS 86 HG2 0.09 -0.08 -0.18 -0.04 1.46 1.25 2kk1A7 LYS 86 HG3 0.06 -0.04 0.03 -0.04 1.46 1.46 2kk1A7 LYS 86 HD2 0.03 -0.08 -0.06 -0.04 1.69 1.53 2kk1A7 LYS 86 HD3 -0.01 0.30 0.03 -0.04 1.68 1.96 2kk1A7 LYS 86 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.85 2kk1A7 LYS 86 HE3 0.06 -0.09 -0.02 -0.04 2.99 2.89 2kk1A7 PHE 87 H 0.23 0.66 -0.12 -0.55 8.34 8.55 2kk1A7 PHE 87 HA 0.06 0.03 0.48 -0.75 4.62 4.43 2kk1A7 PHE 87 HB2 0.03 0.08 0.16 -0.04 3.15 3.37 2kk1A7 PHE 87 HB3 0.04 0.05 0.19 -0.04 3.06 3.29 2kk1A7 PHE 87 HD2 0.02 0.02 -0.07 -0.04 7.28 7.22 2kk1A7 PHE 87 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2kk1A7 PHE 87 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2kk1A7 ALA 88 H 0.25 0.51 -0.03 -0.55 8.40 8.58 2kk1A7 ALA 88 HA 0.08 -0.01 0.41 -0.75 4.34 4.06 2kk1A7 ALA 88 HB3 0.12 0.03 0.10 -0.04 1.41 1.62 2kk1A7 PHE 89 H 0.22 0.57 -0.36 -0.55 8.34 8.22 2kk1A7 PHE 89 HA 0.01 -0.01 0.48 -0.75 4.62 4.34 2kk1A7 PHE 89 HB2 0.06 0.11 0.06 -0.04 3.15 3.33 2kk1A7 PHE 89 HB3 0.04 0.14 0.14 -0.04 3.06 3.34 2kk1A7 PHE 89 HD2 0.05 0.04 -0.08 -0.04 7.28 7.25 2kk1A7 PHE 89 HE2 0.03 0.06 -0.00 -0.04 7.38 7.42 2kk1A7 PHE 89 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.23 2kk1A7 ARG 90 H 0.10 0.59 -0.08 -0.55 8.46 8.51 2kk1A7 ARG 90 HA -0.02 0.01 0.47 -0.75 4.34 4.04 2kk1A7 ARG 90 HB2 -0.20 0.12 0.27 -0.04 1.90 2.04 2kk1A7 ARG 90 HB3 -0.12 -0.07 0.03 -0.04 1.80 1.60 2kk1A7 ARG 90 HG2 0.11 0.25 0.11 -0.04 1.67 2.10 2kk1A7 ARG 90 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 2kk1A7 ARG 90 HD2 0.07 0.01 -0.02 -0.04 3.22 3.24 2kk1A7 ARG 90 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2kk1A7 GLU 91 H -0.25 0.66 -0.02 -0.55 8.60 8.45 2kk1A7 GLU 91 HA -0.17 0.02 0.40 -0.75 4.29 3.79 2kk1A7 GLU 91 HB2 -0.12 -0.04 0.05 -0.04 2.09 1.93 2kk1A7 GLU 91 HB3 -0.37 0.03 0.09 -0.04 1.99 1.70 2kk1A7 GLU 91 HG2 -0.11 0.09 0.20 -0.04 2.34 2.48 2kk1A7 GLU 91 HG3 -0.07 0.04 -0.06 -0.04 2.34 2.20 2kk1A7 ALA 92 H -0.12 0.56 -0.22 -0.55 8.40 8.08 2kk1A7 ALA 92 HA -0.09 -0.01 0.46 -0.75 4.34 3.95 2kk1A7 ALA 92 HB3 -0.14 0.04 0.10 -0.04 1.41 1.37 2kk1A7 VAL 93 H -0.28 0.68 -0.09 -0.55 8.24 7.99 2kk1A7 VAL 93 HA -0.20 -0.02 0.48 -0.75 4.13 3.63 2kk1A7 VAL 93 HB -0.19 0.17 0.16 -0.04 2.12 2.22 2kk1A7 VAL 93 HG13 -0.10 -0.03 -0.05 -0.04 0.97 0.75 2kk1A7 VAL 93 HG23 -0.61 0.05 0.07 -0.04 0.95 0.41 2kk1A7 SER 94 H -0.12 0.51 -0.33 -0.55 8.46 7.97 2kk1A7 SER 94 HA -0.06 -0.02 0.46 -0.75 4.49 4.11 2kk1A7 SER 94 HB2 -0.08 0.25 0.20 -0.04 3.95 4.28 2kk1A7 SER 94 HB3 -0.06 -0.09 0.05 -0.04 3.93 3.79 2kk1A7 LYS 95 H -0.08 0.52 -0.16 -0.55 8.42 8.14 2kk1A7 LYS 95 HA -0.04 -0.01 0.51 -0.75 4.32 4.03 2kk1A7 LYS 95 HB2 -0.06 0.23 0.23 -0.04 1.87 2.22 2kk1A7 LYS 95 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.65 2kk1A7 LYS 95 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 2kk1A7 LYS 95 HG3 -0.03 -0.06 0.04 -0.04 1.46 1.37 2kk1A7 LYS 95 HD2 -0.05 -0.09 -0.01 -0.04 1.69 1.50 2kk1A7 LYS 95 HD3 -0.06 0.16 0.01 -0.04 1.68 1.75 2kk1A7 LYS 95 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2kk1A7 LYS 95 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 2kk1A7 LEU 96 H -0.08 0.43 -0.22 -0.55 8.37 7.96 2kk1A7 LEU 96 HA -0.05 0.00 0.36 -0.75 4.35 3.91 2kk1A7 LEU 96 HB2 -0.09 0.02 0.08 -0.04 1.64 1.60 2kk1A7 LEU 96 HB3 -0.09 0.17 0.21 -0.04 1.64 1.89 2kk1A7 LEU 96 HG -0.05 -0.01 -0.22 -0.04 1.64 1.33 2kk1A7 LEU 96 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 2kk1A7 LEU 96 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 2kk1A7 GLU 97 H -0.05 0.63 -0.03 -0.55 8.60 8.60 2kk1A7 GLU 97 HA -0.01 0.03 0.40 -0.75 4.29 3.95 2kk1A7 GLU 97 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2kk1A7 GLU 97 HB3 -0.03 0.02 0.11 -0.04 1.99 2.05 2kk1A7 GLU 97 HG2 -0.04 0.18 0.23 -0.04 2.34 2.67 2kk1A7 GLU 97 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2kk1A7 LEU 98 H -0.03 0.50 -0.21 -0.55 8.37 8.09 2kk1A7 LEU 98 HA -0.01 -0.00 0.49 -0.75 4.35 4.07 2kk1A7 LEU 98 HB2 -0.02 0.12 0.19 -0.04 1.64 1.89 2kk1A7 LEU 98 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 2kk1A7 LEU 98 HG -0.03 0.29 0.14 -0.04 1.64 2.01 2kk1A7 LEU 98 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2kk1A7 LEU 98 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.82 2kk1A7 SER 99 H -0.02 0.71 -0.15 -0.55 8.46 8.46 2kk1A7 SER 99 HA -0.01 -0.04 0.38 -0.75 4.49 4.07 2kk1A7 SER 99 HB2 -0.02 0.04 0.02 -0.04 3.95 3.95 2kk1A7 SER 99 HB3 -0.02 0.14 0.06 -0.04 3.93 4.07 2kk1A7 LEU 100 H -0.01 0.44 -0.37 -0.55 8.37 7.88 2kk1A7 LEU 100 HA 0.00 0.02 0.55 -0.75 4.35 4.17 2kk1A7 LEU 100 HB2 0.02 0.14 0.18 -0.04 1.64 1.93 2kk1A7 LEU 100 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 2kk1A7 LEU 100 HG -0.01 0.21 -0.00 -0.04 1.64 1.80 2kk1A7 LEU 100 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.67 2kk1A7 LEU 100 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 2kk1A7 GLN 101 H 0.00 0.59 -0.02 -0.55 8.47 8.49 2kk1A7 GLN 101 HA 0.00 0.04 0.51 -0.75 4.36 4.16 2kk1A7 GLN 101 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.11 2kk1A7 GLN 101 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 2kk1A7 GLN 101 HG2 -0.00 0.18 0.35 -0.04 2.40 2.89 2kk1A7 GLN 101 HG3 -0.00 -0.02 0.11 -0.04 2.39 2.44 2kk1A7 GLN 101 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 2kk1A7 GLN 101 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 2kk1A7 GLU 102 H -0.01 0.64 -0.01 -0.55 8.60 8.68 2kk1A7 GLU 102 HA -0.01 0.05 0.36 -0.75 4.29 3.94 2kk1A7 GLU 102 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.05 2kk1A7 GLU 102 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 2kk1A7 GLU 102 HG2 -0.01 0.19 0.20 -0.04 2.34 2.68 2kk1A7 GLU 102 HG3 -0.01 -0.03 -0.12 -0.04 2.34 2.15 2kk1A7 LEU 103 H -0.01 0.28 -0.60 -0.55 8.37 7.50 2kk1A7 LEU 103 HA -0.01 -0.03 0.50 -0.75 4.35 4.06 2kk1A7 LEU 103 HB2 -0.01 0.17 0.13 -0.04 1.64 1.89 2kk1A7 LEU 103 HB3 -0.00 0.16 0.21 -0.04 1.64 1.96 2kk1A7 LEU 103 HG -0.01 -0.03 -0.22 -0.04 1.64 1.34 2kk1A7 LEU 103 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.83 2kk1A7 LEU 103 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2kk1A7 GLN 104 H -0.00 0.56 0.02 -0.55 8.47 8.50 2kk1A7 GLN 104 HA -0.01 -0.04 0.26 -0.75 4.36 3.82 2kk1A7 GLN 104 HB2 -0.01 -0.04 0.07 -0.04 2.15 2.13 2kk1A7 GLN 104 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 2kk1A7 GLN 104 HG2 -0.01 0.18 0.26 -0.04 2.40 2.79 2kk1A7 GLN 104 HG3 -0.01 0.01 -0.09 -0.04 2.39 2.25 2kk1A7 GLN 104 HE21 0.00 0.23 -0.19 -0.04 6.97 6.98 2kk1A7 GLN 104 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.53 2kk1A7 VAL 105 H -0.01 0.36 -0.40 -0.55 8.24 7.64 2kk1A7 VAL 105 HA -0.01 0.10 0.59 -0.75 4.13 4.06 2kk1A7 VAL 105 HB -0.01 -0.03 0.06 -0.04 2.12 2.09 2kk1A7 VAL 105 HG13 -0.01 0.02 -0.00 -0.04 0.97 0.93 2kk1A7 VAL 105 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.88 2kk1A7 SER 106 H -0.01 0.24 -0.25 -0.55 8.46 7.90 2kk1A7 SER 106 HA -0.01 0.16 0.77 -0.75 4.49 4.66 2kk1A7 SER 106 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 2kk1A7 SER 106 HB3 -0.01 0.08 0.21 -0.04 3.93 4.18 2kk1A7 SER 107 H -0.01 0.62 0.21 -0.55 8.46 8.74 2kk1A7 SER 107 HA -0.01 0.00 0.30 -0.75 4.49 4.03 2kk1A7 SER 107 HB2 -0.01 -0.11 0.06 -0.04 3.95 3.85 2kk1A7 SER 107 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 2kk1A7 ALA 108 H -0.01 0.18 -0.11 -0.55 8.40 7.91 2kk1A7 ALA 108 HA -0.01 0.02 0.23 -0.75 4.34 3.83 2kk1A7 ALA 108 HB3 -0.01 0.07 -0.03 -0.04 1.41 1.40 2kk1A7 ALA 109 H -0.01 -0.04 -0.52 -0.55 8.40 7.29 2kk1A7 ALA 109 HA -0.02 0.20 0.74 -0.75 4.34 4.51 2kk1A7 ALA 109 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 2kk1A7 ALA 110 H -0.02 0.21 0.15 -0.55 8.40 8.20 2kk1A7 ALA 110 HA -0.02 0.10 0.51 -0.75 4.34 4.18 2kk1A7 ALA 110 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2kk1A7 GLY 111 H -0.01 0.06 -0.16 -0.55 8.43 7.77 2kk1A7 GLY 111 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 2kk1A7 GLY 111 HA3 -0.01 0.09 0.33 -0.51 4.01 3.91 2kk1A7 VAL 112 H -0.01 0.10 0.07 -0.55 8.24 7.86 2kk1A7 VAL 112 HA -0.01 0.29 0.97 -0.75 4.13 4.63 2kk1A7 VAL 112 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 2kk1A7 VAL 112 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.94 2kk1A7 VAL 112 HG23 -0.01 -0.05 -0.09 -0.04 0.95 0.76 2kk1A7 PRO 113 HA -0.01 0.09 0.65 -0.51 4.44 4.67 2kk1A7 PRO 113 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 2kk1A7 PRO 113 HB3 -0.01 0.16 0.01 -0.04 2.02 2.14 2kk1A7 PRO 113 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 2kk1A7 PRO 113 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 2kk1A7 PRO 113 HD2 -0.01 0.08 0.27 -0.04 3.68 3.98 2kk1A7 PRO 113 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 2kk1A7 GLY 114 H -0.01 0.18 0.11 -0.55 8.43 8.17 2kk1A7 GLY 114 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 2kk1A7 GLY 114 HA3 -0.01 0.14 0.29 -0.51 4.01 3.92 2kk1A7 THR 115 H -0.01 0.27 -1.03 -0.55 8.28 6.96 2kk1A7 THR 115 HA -0.01 0.06 0.30 -0.75 4.39 3.99 2kk1A7 THR 115 HB -0.01 0.02 0.02 -0.04 4.32 4.32 2kk1A7 THR 115 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 2kk1A7 ASN 116 H -0.01 0.07 -0.24 -0.55 8.53 7.80 2kk1A7 ASN 116 HA -0.01 0.32 0.87 -0.75 4.76 5.19 2kk1A7 ASN 116 HB2 -0.01 -0.06 0.06 -0.04 2.88 2.84 2kk1A7 ASN 116 HB3 -0.01 0.16 -0.10 -0.04 2.79 2.80 2kk1A7 ASN 116 HD21 -0.01 0.08 -0.07 -0.04 7.03 6.99 2kk1A7 ASN 116 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 2kk1A7 PRO 117 HA -0.01 0.11 0.39 -0.51 4.44 4.41 2kk1A7 PRO 117 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 2kk1A7 PRO 117 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2kk1A7 PRO 117 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 2kk1A7 PRO 117 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 2kk1A7 PRO 117 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 2kk1A7 PRO 117 HD3 -0.01 0.29 0.21 -0.04 3.65 4.11 2kk1A7 VAL 118 H -0.01 0.16 -0.40 -0.55 8.24 7.44 2kk1A7 VAL 118 HA -0.01 0.05 0.35 -0.75 4.13 3.77 2kk1A7 VAL 118 HB -0.01 0.01 -0.01 -0.04 2.12 2.07 2kk1A7 VAL 118 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.88 2kk1A7 VAL 118 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2kk1A7 LEU 119 H -0.01 0.33 -0.26 -0.55 8.37 7.88 2kk1A7 LEU 119 HA -0.01 0.07 0.46 -0.75 4.35 4.12 2kk1A7 LEU 119 HB2 -0.01 0.05 0.12 -0.04 1.64 1.75 2kk1A7 LEU 119 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 2kk1A7 LEU 119 HG -0.01 -0.04 0.11 -0.04 1.64 1.66 2kk1A7 LEU 119 HD13 -0.01 0.03 0.14 -0.04 0.93 1.05 2kk1A7 LEU 119 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2kk1A7 ASN 120 H -0.01 0.27 -0.26 -0.55 8.53 7.99 2kk1A7 ASN 120 HA -0.01 0.09 0.56 -0.75 4.76 4.64 2kk1A7 ASN 120 HB2 -0.01 0.15 0.15 -0.04 2.88 3.13 2kk1A7 ASN 120 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 2kk1A7 ASN 120 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.03 2kk1A7 ASN 120 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72 2kk1A7 ASN 121 H -0.01 0.40 -0.07 -0.55 8.53 8.31 2kk1A7 ASN 121 HA -0.02 0.02 0.47 -0.75 4.76 4.48 2kk1A7 ASN 121 HB2 -0.01 0.15 0.18 -0.04 2.88 3.16 2kk1A7 ASN 121 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 2kk1A7 ASN 121 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 2kk1A7 ASN 121 HD22 -0.01 -0.02 -0.15 -0.04 7.74 7.51 2kk1A7 LEU 122 H -0.02 0.60 -0.12 -0.55 8.37 8.29 2kk1A7 LEU 122 HA -0.03 0.01 0.44 -0.75 4.35 4.02 2kk1A7 LEU 122 HB2 -0.02 0.18 0.12 -0.04 1.64 1.88 2kk1A7 LEU 122 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.50 2kk1A7 LEU 122 HG -0.01 0.10 -0.02 -0.04 1.64 1.66 2kk1A7 LEU 122 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2kk1A7 LEU 122 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 2kk1A7 LEU 123 H -0.02 0.36 -0.27 -0.55 8.37 7.89 2kk1A7 LEU 123 HA -0.02 0.00 0.36 -0.75 4.35 3.94 2kk1A7 LEU 123 HB2 -0.02 0.08 0.14 -0.04 1.64 1.81 2kk1A7 LEU 123 HB3 -0.01 0.14 0.21 -0.04 1.64 1.93 2kk1A7 LEU 123 HG -0.01 -0.03 -0.18 -0.04 1.64 1.37 2kk1A7 LEU 123 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2kk1A7 LEU 123 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 2kk1A7 SER 124 H -0.02 0.69 -0.08 -0.55 8.46 8.51 2kk1A7 SER 124 HA -0.02 -0.01 0.36 -0.75 4.49 4.07 2kk1A7 SER 124 HB2 -0.01 0.02 0.11 -0.04 3.95 4.02 2kk1A7 SER 124 HB3 -0.02 0.09 0.16 -0.04 3.93 4.12 2kk1A7 CYS 125 H -0.03 0.66 -0.17 -0.55 8.50 8.41 2kk1A7 CYS 125 HA -0.04 -0.02 0.43 -0.75 4.58 4.20 2kk1A7 CYS 125 HB2 -0.04 0.11 0.14 -0.04 2.97 3.13 2kk1A7 CYS 125 HB3 -0.06 -0.05 -0.02 -0.04 2.97 2.80 2kk1A7 VAL 126 H -0.04 0.73 -0.07 -0.55 8.24 8.31 2kk1A7 VAL 126 HA -0.06 -0.03 0.43 -0.75 4.13 3.71 2kk1A7 VAL 126 HB -0.03 0.13 0.14 -0.04 2.12 2.32 2kk1A7 VAL 126 HG13 -0.04 -0.03 -0.08 -0.04 0.97 0.79 2kk1A7 VAL 126 HG23 -0.04 0.06 0.03 -0.04 0.95 0.95 2kk1A7 GLN 127 H -0.03 0.64 -0.15 -0.55 8.47 8.38 2kk1A7 GLN 127 HA -0.02 -0.01 0.42 -0.75 4.36 3.99 2kk1A7 GLN 127 HB2 -0.01 0.16 0.15 -0.04 2.15 2.41 2kk1A7 GLN 127 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 2kk1A7 GLN 127 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.29 2kk1A7 GLN 127 HG3 -0.02 0.31 0.06 -0.04 2.39 2.71 2kk1A7 GLN 127 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2kk1A7 GLN 127 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.56 2kk1A7 GLU 128 H -0.02 0.56 -0.17 -0.55 8.60 8.42 2kk1A7 GLU 128 HA -0.00 -0.00 0.44 -0.75 4.29 3.97 2kk1A7 GLU 128 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 2kk1A7 GLU 128 HB3 -0.04 0.12 0.22 -0.04 1.99 2.24 2kk1A7 GLU 128 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 2kk1A7 GLU 128 HG3 -0.01 -0.02 -0.17 -0.04 2.34 2.10 2kk1A7 ILE 129 H -0.06 0.71 0.00 -0.55 8.25 8.36 2kk1A7 ILE 129 HA -0.08 -0.01 0.34 -0.75 4.18 3.68 2kk1A7 ILE 129 HB -0.09 0.07 0.15 -0.04 1.89 1.98 2kk1A7 ILE 129 HG12 -0.32 -0.08 -0.08 -0.04 1.49 0.97 2kk1A7 ILE 129 HG13 -0.14 0.28 0.02 -0.04 1.21 1.34 2kk1A7 ILE 129 HG23 -0.21 -0.01 -0.12 -0.04 0.93 0.54 2kk1A7 ILE 129 HD13 -0.18 -0.02 -0.12 -0.04 0.88 0.51 2kk1A7 SER 130 H -0.02 0.65 -0.10 -0.55 8.46 8.45 2kk1A7 SER 130 HA 0.02 -0.03 0.38 -0.75 4.49 4.11 2kk1A7 SER 130 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 2kk1A7 SER 130 HB3 -0.01 0.11 0.12 -0.04 3.93 4.10 2kk1A7 ASP 131 H 0.01 0.54 -0.25 -0.55 8.40 8.15 2kk1A7 ASP 131 HA 0.02 -0.02 0.31 -0.75 4.63 4.19 2kk1A7 ASP 131 HB2 0.01 0.15 0.16 -0.04 2.71 3.00 2kk1A7 ASP 131 HB3 0.02 0.07 0.18 -0.04 2.70 2.93 2kk1A7 VAL 132 H 0.06 0.70 -0.12 -0.55 8.24 8.33 2kk1A7 VAL 132 HA 0.08 -0.03 0.38 -0.75 4.13 3.80 2kk1A7 VAL 132 HB 0.21 0.15 0.11 -0.04 2.12 2.54 2kk1A7 VAL 132 HG13 0.19 -0.04 -0.09 -0.04 0.97 0.99 2kk1A7 VAL 132 HG23 0.07 0.07 -0.06 -0.04 0.95 0.99 2kk1A7 VAL 133 H 0.13 0.50 -0.19 -0.55 8.24 8.14 2kk1A7 VAL 133 HA 0.10 -0.02 0.43 -0.75 4.13 3.89 2kk1A7 VAL 133 HB 0.04 0.16 0.13 -0.04 2.12 2.41 2kk1A7 VAL 133 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 2kk1A7 VAL 133 HG23 0.13 0.07 0.02 -0.04 0.95 1.13 2kk1A7 GLN 134 H 0.05 0.46 -0.29 -0.55 8.47 8.14 2kk1A7 GLN 134 HA 0.03 -0.01 0.42 -0.75 4.36 4.04 2kk1A7 GLN 134 HB2 0.02 0.13 0.08 -0.04 2.15 2.34 2kk1A7 GLN 134 HB3 0.02 -0.08 0.13 -0.04 2.02 2.04 2kk1A7 GLN 134 HG2 0.01 -0.10 -0.02 -0.04 2.40 2.25 2kk1A7 GLN 134 HG3 0.02 0.42 0.02 -0.04 2.39 2.81 2kk1A7 GLN 134 HE21 0.00 -0.01 -0.17 -0.04 6.97 6.75 2kk1A7 GLN 134 HE22 0.00 -0.04 -0.09 -0.04 7.69 7.52 2kk1A7 ARG 135 H 0.05 0.30 -0.80 -0.55 8.46 7.46 2kk1A7 ARG 135 HA 0.03 0.09 0.42 -0.75 4.34 4.13 2kk1A7 ARG 135 HB2 0.05 0.17 0.14 -0.04 1.90 2.21 2kk1A7 ARG 135 HB3 0.03 -0.11 0.07 -0.04 1.80 1.74 2kk1A7 ARG 135 HG2 0.03 -0.06 -0.07 -0.04 1.67 1.52 2kk1A7 ARG 135 HG3 0.04 0.42 0.05 -0.04 1.67 2.14 2kk1A7 ARG 135 HD2 0.06 -0.02 0.05 -0.04 3.22 3.27 2kk1A7 ARG 135 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.12