============================================================================= 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 12.952 -9.804 -2.658 -99.200 -91.000 TYR 10 0.840 19.187 -14.821 6.399 -99.200 -91.000 PHE 12 1.000 22.856 -19.065 1.484 -99.200 -91.000 PHE 18 1.000 31.409 -14.605 4.131 -99.200 -91.000 TYR 25 0.840 31.293 1.301 3.085 -99.200 -91.000 TYR 28 0.840 34.498 -1.751 -1.012 -99.200 -91.000 PHE 37 1.000 28.559 -5.060 11.806 -99.200 -91.000 PHE 58 1.000 35.003 -11.511 1.149 -99.200 -91.000 TRP 70 1.040 29.715 0.204 7.571 -99.200 -91.000 TRP6 70 1.020 28.542 -0.955 9.258 -99.200 -91.000 TYR 86 0.840 43.142 10.610 13.751 -99.200 -91.000 PHE 88 1.000 47.336 6.610 7.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk4A12 GLN 1 HA -0.08 -0.06 0.18 -0.75 4.36 3.64 2kk4A12 GLN 1 HB2 -0.04 -0.05 0.03 -0.04 2.15 2.04 2kk4A12 GLN 1 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.98 2kk4A12 GLN 1 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.33 2kk4A12 GLN 1 HG3 -0.03 0.01 -0.17 -0.04 2.39 2.15 2kk4A12 GLN 1 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 2kk4A12 GLN 1 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 2kk4A12 GLY 2 H -0.12 0.01 0.07 -0.55 8.43 7.84 2kk4A12 GLY 2 HA2 -0.05 -0.03 0.30 -0.51 4.01 3.72 2kk4A12 GLY 2 HA3 -0.05 0.16 0.53 -0.51 4.01 4.13 2kk4A12 HIS 3 H 0.04 0.19 0.16 -0.55 8.41 8.26 2kk4A12 HIS 3 HA -0.00 0.16 0.70 -0.75 4.63 4.73 2kk4A12 HIS 3 HB2 -0.01 0.08 0.03 -0.04 3.26 3.32 2kk4A12 HIS 3 HB3 -0.00 -0.18 0.18 -0.04 3.20 3.15 2kk4A12 HIS 3 HD2 -0.00 -0.01 -0.12 -0.04 6.97 6.79 2kk4A12 HIS 3 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2kk4A12 MET 4 H 0.14 0.06 0.13 -0.55 8.47 8.25 2kk4A12 MET 4 HA 0.04 0.20 0.66 -0.75 4.52 4.66 2kk4A12 MET 4 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 2kk4A12 MET 4 HB3 0.03 -0.12 0.20 -0.04 2.03 2.10 2kk4A12 MET 4 HG2 0.03 0.07 0.05 -0.04 2.63 2.74 2kk4A12 MET 4 HG3 0.05 0.00 0.06 -0.04 2.56 2.63 2kk4A12 MET 4 HE3 0.02 -0.01 0.04 -0.04 2.10 2.11 2kk4A12 ASP 5 H 0.02 0.12 0.17 -0.55 8.40 8.16 2kk4A12 ASP 5 HA 0.02 0.20 0.39 -0.75 4.63 4.49 2kk4A12 ASP 5 HB2 0.02 -0.02 0.06 -0.04 2.71 2.73 2kk4A12 ASP 5 HB3 0.02 0.06 0.08 -0.04 2.70 2.81 2kk4A12 LEU 6 H 0.01 -0.06 -0.09 -0.55 8.37 7.69 2kk4A12 LEU 6 HA 0.01 0.19 0.46 -0.75 4.35 4.26 2kk4A12 LEU 6 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 2kk4A12 LEU 6 HB3 0.01 0.05 0.05 -0.04 1.64 1.70 2kk4A12 LEU 6 HG 0.01 0.07 -0.03 -0.04 1.64 1.65 2kk4A12 LEU 6 HD13 0.01 -0.05 0.03 -0.04 0.93 0.89 2kk4A12 LEU 6 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2kk4A12 ILE 7 H -0.01 -0.04 -0.33 -0.55 8.25 7.32 2kk4A12 ILE 7 HA -0.06 0.03 0.34 -0.75 4.18 3.74 2kk4A12 ILE 7 HB -0.07 -0.08 0.02 -0.04 1.89 1.72 2kk4A12 ILE 7 HG12 -0.17 0.01 -0.27 -0.04 1.49 1.03 2kk4A12 ILE 7 HG13 -0.13 0.01 -0.03 -0.04 1.21 1.02 2kk4A12 ILE 7 HG23 -0.03 0.04 -0.08 -0.04 0.93 0.81 2kk4A12 ILE 7 HD13 -0.44 -0.00 -0.04 -0.04 0.88 0.35 2kk4A12 CYS 8 H -0.11 0.09 0.06 -0.55 8.50 7.99 2kk4A12 CYS 8 HA -0.09 0.26 0.86 -0.75 4.58 4.85 2kk4A12 CYS 8 HB2 -0.13 -0.13 0.21 -0.04 2.97 2.88 2kk4A12 CYS 8 HB3 -0.11 0.16 0.15 -0.04 2.97 3.13 2kk4A12 MET 9 H -0.12 0.19 -0.11 -0.55 8.47 7.89 2kk4A12 MET 9 HA -0.23 0.09 0.50 -0.75 4.52 4.12 2kk4A12 MET 9 HB2 -0.03 -0.01 -0.13 -0.04 2.15 1.94 2kk4A12 MET 9 HB3 0.01 0.09 -0.37 -0.04 2.03 1.72 2kk4A12 MET 9 HG2 -0.12 -0.01 -0.05 -0.04 2.63 2.41 2kk4A12 MET 9 HG3 -0.11 -0.01 -0.15 -0.04 2.56 2.25 2kk4A12 MET 9 HE3 0.04 0.01 -0.08 -0.04 2.10 2.03 2kk4A12 TYR 10 H 0.08 0.44 0.28 -0.55 8.29 8.54 2kk4A12 TYR 10 HA 0.01 -0.01 0.73 -0.75 4.56 4.54 2kk4A12 TYR 10 HB2 0.24 0.00 0.17 -0.04 3.06 3.44 2kk4A12 TYR 10 HB3 -0.13 0.11 0.10 -0.04 2.98 3.02 2kk4A12 TYR 10 HD2 0.02 0.04 0.07 -0.04 7.15 7.24 2kk4A12 TYR 10 HE2 0.00 -0.03 0.00 -0.04 6.85 6.78 2kk4A12 VAL 11 H 0.10 0.30 0.09 -0.55 8.24 8.17 2kk4A12 VAL 11 HA 0.18 0.17 0.72 -0.75 4.13 4.45 2kk4A12 VAL 11 HB 0.18 -0.12 -0.17 -0.04 2.12 1.96 2kk4A12 VAL 11 HG13 0.07 0.02 -0.21 -0.04 0.97 0.80 2kk4A12 VAL 11 HG23 0.05 -0.00 -0.19 -0.04 0.95 0.77 2kk4A12 PHE 12 H 0.31 0.69 0.25 -0.55 8.34 9.05 2kk4A12 PHE 12 HA 0.13 -0.10 0.93 -0.75 4.62 4.83 2kk4A12 PHE 12 HB2 0.05 -0.03 -0.10 -0.04 3.15 3.02 2kk4A12 PHE 12 HB3 0.05 0.08 -0.53 -0.04 3.06 2.62 2kk4A12 PHE 12 HD2 0.06 0.09 -0.39 -0.04 7.28 6.99 2kk4A12 PHE 12 HE2 0.08 0.02 -0.08 -0.04 7.38 7.36 2kk4A12 PHE 12 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.23 2kk4A12 LYS 13 H 0.20 0.35 0.09 -0.55 8.42 8.50 2kk4A12 LYS 13 HA 0.00 0.15 0.72 -0.75 4.32 4.44 2kk4A12 LYS 13 HB2 0.17 -0.05 0.04 -0.04 1.87 1.99 2kk4A12 LYS 13 HB3 0.17 -0.01 0.13 -0.04 1.79 2.05 2kk4A12 LYS 13 HG2 0.13 -0.04 -0.00 -0.04 1.46 1.50 2kk4A12 LYS 13 HG3 0.06 0.02 -0.04 -0.04 1.46 1.46 2kk4A12 LYS 13 HD2 -0.02 0.18 -0.20 -0.04 1.69 1.61 2kk4A12 LYS 13 HD3 -0.18 -0.09 -0.13 -0.04 1.68 1.25 2kk4A12 LYS 13 HE2 0.03 -0.15 -0.13 -0.04 2.99 2.70 2kk4A12 LYS 13 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.87 2kk4A12 GLY 14 H 0.05 0.54 0.25 -0.55 8.43 8.72 2kk4A12 GLY 14 HA2 0.04 0.03 0.37 -0.51 4.01 3.93 2kk4A12 GLY 14 HA3 0.05 0.00 0.60 -0.51 4.01 4.15 2kk4A12 GLU 15 H 0.08 0.15 0.27 -0.55 8.60 8.55 2kk4A12 GLU 15 HA 0.06 0.18 0.74 -0.75 4.29 4.52 2kk4A12 GLU 15 HB2 0.03 0.00 0.06 -0.04 2.09 2.14 2kk4A12 GLU 15 HB3 0.03 -0.00 -0.05 -0.04 1.99 1.92 2kk4A12 GLU 15 HG2 0.07 0.02 -0.18 -0.04 2.34 2.21 2kk4A12 GLU 15 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.31 2kk4A12 GLU 16 H 0.13 0.19 0.13 -0.55 8.60 8.50 2kk4A12 GLU 16 HA 0.14 0.09 0.55 -0.75 4.29 4.32 2kk4A12 GLU 16 HB2 0.07 0.03 0.06 -0.04 2.09 2.21 2kk4A12 GLU 16 HB3 0.08 -0.03 0.11 -0.04 1.99 2.12 2kk4A12 GLU 16 HG2 0.11 0.37 0.23 -0.04 2.34 3.01 2kk4A12 GLU 16 HG3 0.12 -0.05 -0.20 -0.04 2.34 2.17 2kk4A12 SER 17 H 0.04 0.13 0.14 -0.55 8.46 8.22 2kk4A12 SER 17 HA -0.63 0.07 0.51 -0.75 4.49 3.68 2kk4A12 SER 17 HB2 -0.23 0.02 0.10 -0.04 3.95 3.81 2kk4A12 SER 17 HB3 -0.13 -0.02 0.17 -0.04 3.93 3.90 2kk4A12 PHE 18 H -0.07 0.34 0.47 -0.55 8.34 8.52 2kk4A12 PHE 18 HA -0.03 0.08 0.57 -0.75 4.62 4.48 2kk4A12 PHE 18 HB2 0.03 -0.12 -0.05 -0.04 3.15 2.97 2kk4A12 PHE 18 HB3 -0.03 0.04 -0.24 -0.04 3.06 2.80 2kk4A12 PHE 18 HD2 0.03 0.00 -0.16 -0.04 7.28 7.12 2kk4A12 PHE 18 HE2 0.10 -0.00 -0.10 -0.04 7.38 7.34 2kk4A12 PHE 18 HZ 0.41 -0.05 -0.10 -0.04 7.32 7.54 2kk4A12 GLY 19 H -0.02 0.57 0.18 -0.55 8.43 8.62 2kk4A12 GLY 19 HA2 -0.13 0.07 0.41 -0.51 4.01 3.84 2kk4A12 GLY 19 HA3 -0.14 0.05 0.32 -0.51 4.01 3.74 2kk4A12 GLU 20 H -0.00 0.47 0.18 -0.55 8.60 8.70 2kk4A12 GLU 20 HA 0.10 0.01 0.94 -0.75 4.29 4.58 2kk4A12 GLU 20 HB2 0.00 0.14 -0.08 -0.04 2.09 2.11 2kk4A12 GLU 20 HB3 0.25 0.01 -0.12 -0.04 1.99 2.09 2kk4A12 GLU 20 HG2 0.00 0.21 0.16 -0.04 2.34 2.67 2kk4A12 GLU 20 HG3 0.01 -0.11 0.02 -0.04 2.34 2.22 2kk4A12 SER 21 H -0.04 0.51 0.20 -0.55 8.46 8.58 2kk4A12 SER 21 HA -0.01 0.06 0.73 -0.75 4.49 4.52 2kk4A12 SER 21 HB2 -0.01 -0.10 -0.01 -0.04 3.95 3.78 2kk4A12 SER 21 HB3 -0.05 0.17 0.14 -0.04 3.93 4.15 2kk4A12 ILE 22 H -0.01 0.40 0.39 -0.55 8.25 8.48 2kk4A12 ILE 22 HA 0.01 0.15 0.70 -0.75 4.18 4.29 2kk4A12 ILE 22 HB 0.08 -0.02 0.01 -0.04 1.89 1.92 2kk4A12 ILE 22 HG12 0.10 0.03 0.04 -0.04 1.49 1.62 2kk4A12 ILE 22 HG13 0.23 -0.03 -0.03 -0.04 1.21 1.34 2kk4A12 ILE 22 HG23 0.15 0.00 0.00 -0.04 0.93 1.05 2kk4A12 ILE 22 HD13 0.18 -0.01 -0.20 -0.04 0.88 0.82 2kk4A12 ASP 23 H -0.06 0.37 0.28 -0.55 8.40 8.45 2kk4A12 ASP 23 HA 0.03 0.22 0.75 -0.75 4.63 4.87 2kk4A12 ASP 23 HB2 0.08 0.07 -0.27 -0.04 2.71 2.55 2kk4A12 ASP 23 HB3 -0.31 -0.08 -0.04 -0.04 2.70 2.23 2kk4A12 VAL 24 H 0.07 0.34 0.19 -0.55 8.24 8.28 2kk4A12 VAL 24 HA -0.00 -0.01 0.54 -0.75 4.13 3.91 2kk4A12 VAL 24 HB -0.02 0.07 -0.06 -0.04 2.12 2.07 2kk4A12 VAL 24 HG13 0.02 0.00 -0.11 -0.04 0.97 0.85 2kk4A12 VAL 24 HG23 -0.04 -0.01 -0.36 -0.04 0.95 0.49 2kk4A12 TYR 25 H 0.07 0.64 0.09 -0.55 8.29 8.54 2kk4A12 TYR 25 HA 0.08 0.11 0.47 -0.75 4.56 4.47 2kk4A12 TYR 25 HB2 0.16 0.02 0.09 -0.04 3.06 3.29 2kk4A12 TYR 25 HB3 0.25 0.06 -0.07 -0.04 2.98 3.19 2kk4A12 TYR 25 HD2 0.06 0.01 -0.06 -0.04 7.15 7.12 2kk4A12 TYR 25 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 2kk4A12 GLY 26 H 0.07 0.19 0.04 -0.55 8.43 8.19 2kk4A12 GLY 26 HA2 -0.01 0.08 0.35 -0.51 4.01 3.91 2kk4A12 GLY 26 HA3 -0.07 -0.00 0.45 -0.51 4.01 3.88 2kk4A12 ASP 27 H -0.24 0.13 0.31 -0.55 8.40 8.06 2kk4A12 ASP 27 HA -0.23 0.20 0.74 -0.75 4.63 4.59 2kk4A12 ASP 27 HB2 -0.25 0.05 0.05 -0.04 2.71 2.51 2kk4A12 ASP 27 HB3 -0.68 0.03 0.09 -0.04 2.70 2.09 2kk4A12 TYR 28 H -0.36 0.41 0.13 -0.55 8.29 7.92 2kk4A12 TYR 28 HA -0.17 0.26 0.51 -0.75 4.56 4.40 2kk4A12 TYR 28 HB2 -0.75 0.05 0.12 -0.04 3.06 2.44 2kk4A12 TYR 28 HB3 -0.13 -0.04 -0.24 -0.04 2.98 2.53 2kk4A12 TYR 28 HD2 -0.26 0.08 -0.22 -0.04 7.15 6.71 2kk4A12 TYR 28 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.75 2kk4A12 LEU 29 H -0.11 0.57 0.24 -0.55 8.37 8.52 2kk4A12 LEU 29 HA -0.06 0.03 0.69 -0.75 4.35 4.25 2kk4A12 LEU 29 HB2 -0.09 0.01 0.03 -0.04 1.64 1.55 2kk4A12 LEU 29 HB3 -0.10 -0.02 0.12 -0.04 1.64 1.60 2kk4A12 LEU 29 HG -0.05 0.02 -0.28 -0.04 1.64 1.28 2kk4A12 LEU 29 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.84 2kk4A12 LEU 29 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 2kk4A12 ILE 30 H -0.12 0.30 0.06 -0.55 8.25 7.94 2kk4A12 ILE 30 HA -0.17 0.07 0.44 -0.75 4.18 3.77 2kk4A12 ILE 30 HB -0.46 -0.08 0.01 -0.04 1.89 1.33 2kk4A12 ILE 30 HG12 -0.29 0.05 -0.15 -0.04 1.49 1.05 2kk4A12 ILE 30 HG13 -1.90 0.02 -0.14 -0.04 1.21 -0.85 2kk4A12 ILE 30 HG23 -0.93 -0.01 -0.21 -0.04 0.93 -0.26 2kk4A12 ILE 30 HD13 -0.43 -0.01 -0.17 -0.04 0.88 0.23 2kk4A12 VAL 31 H -0.01 0.64 0.30 -0.55 8.24 8.62 2kk4A12 VAL 31 HA 0.02 0.24 0.95 -0.75 4.13 4.58 2kk4A12 VAL 31 HB 0.19 -0.02 0.12 -0.04 2.12 2.38 2kk4A12 VAL 31 HG13 0.19 -0.02 -0.34 -0.04 0.97 0.77 2kk4A12 VAL 31 HG23 0.00 0.05 -0.15 -0.04 0.95 0.81 2kk4A12 LYS 32 H 0.01 0.48 0.27 -0.55 8.42 8.63 2kk4A12 LYS 32 HA -0.24 0.15 0.70 -0.75 4.32 4.18 2kk4A12 LYS 32 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 2kk4A12 LYS 32 HB3 -0.04 0.01 0.16 -0.04 1.79 1.88 2kk4A12 LYS 32 HG2 -0.12 -0.00 -0.10 -0.04 1.46 1.19 2kk4A12 LYS 32 HG3 -0.18 -0.02 -0.32 -0.04 1.46 0.89 2kk4A12 LYS 32 HD2 -0.73 0.24 -0.24 -0.04 1.69 0.91 2kk4A12 LYS 32 HD3 -1.20 -0.05 -0.21 -0.04 1.68 0.18 2kk4A12 LYS 32 HE2 -0.25 0.06 -0.47 -0.04 2.99 2.29 2kk4A12 LYS 32 HE3 -0.42 0.03 -0.42 -0.04 2.99 2.13 2kk4A12 VAL 33 H -0.19 0.63 0.34 -0.55 8.24 8.47 2kk4A12 VAL 33 HA -0.19 0.11 0.79 -0.75 4.13 4.09 2kk4A12 VAL 33 HB -0.34 0.04 0.07 -0.04 2.12 1.85 2kk4A12 VAL 33 HG13 -0.61 0.01 -0.25 -0.04 0.97 0.09 2kk4A12 VAL 33 HG23 -0.14 -0.02 -0.01 -0.04 0.95 0.74 2kk4A12 GLY 34 H -0.14 0.19 0.09 -0.55 8.43 8.02 2kk4A12 GLY 34 HA2 -0.09 0.06 0.37 -0.51 4.01 3.84 2kk4A12 GLY 34 HA3 -0.10 -0.01 0.42 -0.51 4.01 3.82 2kk4A12 THR 35 H -0.09 0.14 0.35 -0.55 8.28 8.12 2kk4A12 THR 35 HA -0.11 0.18 0.75 -0.75 4.39 4.46 2kk4A12 THR 35 HB -0.04 0.00 0.14 -0.04 4.32 4.39 2kk4A12 THR 35 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.03 2kk4A12 GLU 36 H -0.16 0.54 0.21 -0.55 8.60 8.64 2kk4A12 GLU 36 HA -0.10 0.19 0.83 -0.75 4.29 4.45 2kk4A12 GLU 36 HB2 -0.03 -0.00 0.02 -0.04 2.09 2.04 2kk4A12 GLU 36 HB3 0.05 0.01 0.07 -0.04 1.99 2.08 2kk4A12 GLU 36 HG2 0.04 0.09 -0.07 -0.04 2.34 2.35 2kk4A12 GLU 36 HG3 -0.02 -0.11 -0.34 -0.04 2.34 1.83 2kk4A12 PHE 37 H 0.21 0.20 0.12 -0.55 8.34 8.31 2kk4A12 PHE 37 HA -0.02 0.19 0.80 -0.75 4.62 4.84 2kk4A12 PHE 37 HB2 0.14 0.05 0.09 -0.04 3.15 3.39 2kk4A12 PHE 37 HB3 -0.21 -0.02 -0.12 -0.04 3.06 2.67 2kk4A12 PHE 37 HD2 0.02 -0.02 -0.12 -0.04 7.28 7.12 2kk4A12 PHE 37 HE2 0.13 0.02 -0.08 -0.04 7.38 7.41 2kk4A12 PHE 37 HZ 0.17 0.03 -0.09 -0.04 7.32 7.39 2kk4A12 LEU 38 H 0.10 0.67 0.20 -0.55 8.37 8.80 2kk4A12 LEU 38 HA 0.17 0.26 0.66 -0.75 4.35 4.69 2kk4A12 LEU 38 HB2 0.26 0.09 0.10 -0.04 1.64 2.05 2kk4A12 LEU 38 HB3 0.39 -0.05 -0.14 -0.04 1.64 1.80 2kk4A12 LEU 38 HG 0.22 0.01 -0.17 -0.04 1.64 1.66 2kk4A12 LEU 38 HD13 0.08 0.03 -0.30 -0.04 0.93 0.70 2kk4A12 LEU 38 HD23 0.37 -0.02 -0.07 -0.04 0.89 1.13 2kk4A12 ALA 39 H 0.13 0.55 0.08 -0.55 8.40 8.61 2kk4A12 ALA 39 HA 0.03 0.12 0.37 -0.75 4.34 4.10 2kk4A12 ALA 39 HB3 0.12 -0.01 -0.02 -0.04 1.41 1.46 2kk4A12 VAL 40 H -0.05 0.68 0.19 -0.55 8.24 8.52 2kk4A12 VAL 40 HA -0.21 0.06 0.56 -0.75 4.13 3.79 2kk4A12 VAL 40 HB -0.86 -0.04 -0.03 -0.04 2.12 1.16 2kk4A12 VAL 40 HG13 -0.53 0.04 -0.11 -0.04 0.97 0.32 2kk4A12 VAL 40 HG23 -0.22 0.08 -0.04 -0.04 0.95 0.73 2kk4A12 PRO 41 HA -0.43 0.18 0.46 -0.51 4.44 4.14 2kk4A12 PRO 41 HB2 -0.13 -0.07 0.07 -0.04 2.28 2.10 2kk4A12 PRO 41 HB3 -0.07 0.08 0.09 -0.04 2.02 2.08 2kk4A12 PRO 41 HG2 -0.02 -0.07 0.11 -0.04 2.03 2.01 2kk4A12 PRO 41 HG3 0.11 0.05 0.10 -0.04 2.03 2.25 2kk4A12 PRO 41 HD2 -0.13 0.05 0.21 -0.04 3.68 3.77 2kk4A12 PRO 41 HD3 0.19 0.21 0.21 -0.04 3.65 4.22 2kk4A12 LYS 42 H -0.28 0.28 0.26 -0.55 8.42 8.13 2kk4A12 LYS 42 HA -0.13 0.08 0.47 -0.75 4.32 3.98 2kk4A12 LYS 42 HB2 -0.14 -0.06 0.14 -0.04 1.87 1.77 2kk4A12 LYS 42 HB3 -0.10 0.06 0.09 -0.04 1.79 1.80 2kk4A12 LYS 42 HG2 -0.19 0.24 0.21 -0.04 1.46 1.68 2kk4A12 LYS 42 HG3 -0.11 0.00 0.06 -0.04 1.46 1.37 2kk4A12 LYS 42 HD2 -0.13 -0.04 -0.04 -0.04 1.69 1.44 2kk4A12 LYS 42 HD3 -0.10 -0.00 -0.08 -0.04 1.68 1.46 2kk4A12 LYS 42 HE2 -0.08 0.00 0.04 -0.04 2.99 2.92 2kk4A12 LYS 42 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2kk4A12 LYS 43 H -0.12 -0.01 -0.19 -0.55 8.42 7.54 2kk4A12 LYS 43 HA -0.05 0.20 0.49 -0.75 4.32 4.20 2kk4A12 LYS 43 HB2 -0.03 0.05 0.04 -0.04 1.87 1.88 2kk4A12 LYS 43 HB3 -0.06 0.00 0.07 -0.04 1.79 1.77 2kk4A12 LYS 43 HG2 -0.08 -0.13 0.02 -0.04 1.46 1.23 2kk4A12 LYS 43 HG3 -0.02 0.05 -0.13 -0.04 1.46 1.32 2kk4A12 LYS 43 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 2kk4A12 LYS 43 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 2kk4A12 LYS 43 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2kk4A12 LYS 43 HE3 -0.04 0.04 0.01 -0.04 2.99 2.97 2kk4A12 SER 44 H -0.08 0.14 -0.40 -0.55 8.46 7.56 2kk4A12 SER 44 HA -0.02 0.09 0.61 -0.75 4.49 4.41 2kk4A12 SER 44 HB2 -0.04 -0.09 0.12 -0.04 3.95 3.89 2kk4A12 SER 44 HB3 -0.21 0.21 0.05 -0.04 3.93 3.95 2kk4A12 ILE 45 H -0.11 0.18 -0.21 -0.55 8.25 7.56 2kk4A12 ILE 45 HA -0.07 0.06 0.61 -0.75 4.18 4.03 2kk4A12 ILE 45 HB -0.07 0.14 0.13 -0.04 1.89 2.05 2kk4A12 ILE 45 HG12 -0.07 -0.02 -0.10 -0.04 1.49 1.27 2kk4A12 ILE 45 HG13 -0.09 -0.03 -0.19 -0.04 1.21 0.87 2kk4A12 ILE 45 HG23 -0.03 -0.00 -0.30 -0.04 0.93 0.55 2kk4A12 ILE 45 HD13 -0.15 -0.05 -0.11 -0.04 0.88 0.53 2kk4A12 LYS 46 H -0.03 0.44 0.38 -0.55 8.42 8.66 2kk4A12 LYS 46 HA -0.02 0.12 0.54 -0.75 4.32 4.21 2kk4A12 LYS 46 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 2kk4A12 LYS 46 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 2kk4A12 LYS 46 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 2kk4A12 LYS 46 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.34 2kk4A12 LYS 46 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 2kk4A12 LYS 46 HD3 -0.02 0.16 -0.15 -0.04 1.68 1.63 2kk4A12 LYS 46 HE2 -0.00 -0.12 0.17 -0.04 2.99 3.00 2kk4A12 LYS 46 HE3 -0.00 -0.06 0.05 -0.04 2.99 2.94 2kk4A12 SER 47 H -0.01 0.30 0.14 -0.55 8.46 8.35 2kk4A12 SER 47 HA -0.02 0.11 0.65 -0.75 4.49 4.48 2kk4A12 SER 47 HB2 -0.01 0.09 -0.24 -0.04 3.95 3.75 2kk4A12 SER 47 HB3 -0.01 -0.08 -0.07 -0.04 3.93 3.73 2kk4A12 VAL 48 H -0.01 0.17 0.12 -0.55 8.24 7.97 2kk4A12 VAL 48 HA 0.01 0.08 0.86 -0.75 4.13 4.33 2kk4A12 VAL 48 HB 0.00 -0.00 0.11 -0.04 2.12 2.19 2kk4A12 VAL 48 HG13 -0.01 -0.00 0.07 -0.04 0.97 0.98 2kk4A12 VAL 48 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 2kk4A12 GLU 49 H 0.02 0.58 0.20 -0.55 8.60 8.84 2kk4A12 GLU 49 HA -0.01 0.18 0.74 -0.75 4.29 4.46 2kk4A12 GLU 49 HB2 -0.03 -0.06 -0.13 -0.04 2.09 1.83 2kk4A12 GLU 49 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.94 2kk4A12 GLU 49 HG2 -0.02 0.00 -0.29 -0.04 2.34 1.99 2kk4A12 GLU 49 HG3 -0.07 0.03 -0.11 -0.04 2.34 2.15 2kk4A12 ASP 50 H -0.01 0.17 0.09 -0.55 8.40 8.11 2kk4A12 ASP 50 HA 0.07 0.07 0.55 -0.75 4.63 4.57 2kk4A12 ASP 50 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 2kk4A12 ASP 50 HB3 0.02 0.03 0.13 -0.04 2.70 2.84 2kk4A12 GLY 51 H 0.12 0.29 0.32 -0.55 8.43 8.62 2kk4A12 GLY 51 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 2kk4A12 GLY 51 HA3 0.06 0.09 0.42 -0.51 4.01 4.07 2kk4A12 ARG 52 H 0.05 0.22 -0.57 -0.55 8.46 7.60 2kk4A12 ARG 52 HA 0.25 0.38 0.86 -0.75 4.34 5.08 2kk4A12 ARG 52 HB2 -0.07 -0.12 -0.16 -0.04 1.90 1.50 2kk4A12 ARG 52 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.67 2kk4A12 ARG 52 HG2 -0.07 0.06 -0.21 -0.04 1.67 1.41 2kk4A12 ARG 52 HG3 -0.05 0.14 -0.37 -0.04 1.67 1.34 2kk4A12 ARG 52 HD2 -0.29 -0.07 -0.09 -0.04 3.22 2.73 2kk4A12 ARG 52 HD3 -1.04 0.02 -0.10 -0.04 3.22 2.06 2kk4A12 ILE 53 H 0.27 0.50 0.19 -0.55 8.25 8.67 2kk4A12 ILE 53 HA 0.05 0.11 0.77 -0.75 4.18 4.36 2kk4A12 ILE 53 HB 0.08 -0.07 -0.04 -0.04 1.89 1.82 2kk4A12 ILE 53 HG12 0.05 -0.03 -0.56 -0.04 1.49 0.90 2kk4A12 ILE 53 HG13 0.01 0.02 -0.19 -0.04 1.21 1.00 2kk4A12 ILE 53 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2kk4A12 ILE 53 HD13 0.02 0.02 0.02 -0.04 0.88 0.89 2kk4A12 VAL 54 H 0.03 0.49 0.19 -0.55 8.24 8.40 2kk4A12 VAL 54 HA 0.10 0.29 0.83 -0.75 4.13 4.60 2kk4A12 VAL 54 HB 0.01 -0.00 0.24 -0.04 2.12 2.32 2kk4A12 VAL 54 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 2kk4A12 VAL 54 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 2kk4A12 ILE 55 H 0.01 0.65 0.41 -0.55 8.25 8.78 2kk4A12 ILE 55 HA -0.06 0.23 0.84 -0.75 4.18 4.43 2kk4A12 ILE 55 HB -0.18 -0.04 -0.17 -0.04 1.89 1.45 2kk4A12 ILE 55 HG12 -0.15 0.11 -0.17 -0.04 1.49 1.24 2kk4A12 ILE 55 HG13 -0.17 -0.04 -0.17 -0.04 1.21 0.79 2kk4A12 ILE 55 HG23 -0.19 0.01 -0.28 -0.04 0.93 0.43 2kk4A12 ILE 55 HD13 -0.83 -0.02 -0.20 -0.04 0.88 -0.22 2kk4A12 GLY 56 H -0.02 0.62 0.26 -0.55 8.43 8.75 2kk4A12 GLY 56 HA2 0.01 0.08 0.70 -0.51 4.01 4.28 2kk4A12 GLY 56 HA3 0.01 0.07 0.38 -0.51 4.01 3.96 2kk4A12 GLU 57 H 0.05 0.26 0.22 -0.55 8.60 8.59 2kk4A12 GLU 57 HA 0.10 0.05 0.39 -0.75 4.29 4.08 2kk4A12 GLU 57 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 2kk4A12 GLU 57 HB3 0.02 0.22 0.04 -0.04 1.99 2.23 2kk4A12 GLU 57 HG2 0.03 -0.06 -0.17 -0.04 2.34 2.10 2kk4A12 GLU 57 HG3 0.03 -0.02 -0.18 -0.04 2.34 2.13 2kk4A12 PHE 58 H -0.07 0.28 0.19 -0.55 8.34 8.19 2kk4A12 PHE 58 HA -0.01 0.12 0.43 -0.75 4.62 4.40 2kk4A12 PHE 58 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 2kk4A12 PHE 58 HB3 -0.04 0.18 -0.10 -0.04 3.06 3.07 2kk4A12 PHE 58 HD2 -0.06 -0.01 -0.35 -0.04 7.28 6.83 2kk4A12 PHE 58 HE2 -0.26 0.03 -0.19 -0.04 7.38 6.91 2kk4A12 PHE 58 HZ 0.22 0.06 -0.13 -0.04 7.32 7.42 2kk4A12 ASP 59 H 0.15 0.22 0.09 -0.55 8.40 8.31 2kk4A12 ASP 59 HA -0.11 0.12 0.71 -0.75 4.63 4.61 2kk4A12 ASP 59 HB2 0.02 -0.09 0.14 -0.04 2.71 2.74 2kk4A12 ASP 59 HB3 0.02 0.11 0.13 -0.04 2.70 2.93 2kk4A12 GLU 60 H -0.40 0.40 0.21 -0.55 8.60 8.27 2kk4A12 GLU 60 HA -0.27 0.12 0.35 -0.75 4.29 3.73 2kk4A12 GLU 60 HB2 -0.08 0.06 -0.01 -0.04 2.09 2.02 2kk4A12 GLU 60 HB3 -0.85 0.07 0.02 -0.04 1.99 1.19 2kk4A12 GLU 60 HG2 -0.25 0.00 0.19 -0.04 2.34 2.24 2kk4A12 GLU 60 HG3 -0.11 -0.01 0.01 -0.04 2.34 2.19 2kk4A12 GLU 61 H -0.08 0.12 0.00 -0.55 8.60 8.10 2kk4A12 GLU 61 HA 0.01 0.16 0.47 -0.75 4.29 4.18 2kk4A12 GLU 61 HB2 0.00 0.08 0.04 -0.04 2.09 2.17 2kk4A12 GLU 61 HB3 -0.02 0.06 0.11 -0.04 1.99 2.10 2kk4A12 GLU 61 HG2 -0.04 -0.06 0.09 -0.04 2.34 2.29 2kk4A12 GLU 61 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.24 2kk4A12 GLU 62 H 0.01 0.04 -0.33 -0.55 8.60 7.77 2kk4A12 GLU 62 HA 0.04 0.13 0.51 -0.75 4.29 4.21 2kk4A12 GLU 62 HB2 0.05 0.04 0.08 -0.04 2.09 2.21 2kk4A12 GLU 62 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 2kk4A12 GLU 62 HG2 0.02 0.07 -0.01 -0.04 2.34 2.38 2kk4A12 GLU 62 HG3 0.01 -0.11 -0.00 -0.04 2.34 2.20 2kk4A12 ALA 63 H 0.11 0.39 -0.16 -0.55 8.40 8.18 2kk4A12 ALA 63 HA 0.12 0.11 0.50 -0.75 4.34 4.31 2kk4A12 ALA 63 HB3 0.37 0.01 -0.07 -0.04 1.41 1.67 2kk4A12 ARG 64 H 0.11 0.22 -0.52 -0.55 8.46 7.71 2kk4A12 ARG 64 HA 0.12 0.21 0.58 -0.75 4.34 4.50 2kk4A12 ARG 64 HB2 0.08 0.10 0.12 -0.04 1.90 2.16 2kk4A12 ARG 64 HB3 0.06 0.19 0.19 -0.04 1.80 2.21 2kk4A12 ARG 64 HG2 0.06 -0.01 -0.19 -0.04 1.67 1.49 2kk4A12 ARG 64 HG3 0.06 -0.02 -0.02 -0.04 1.67 1.65 2kk4A12 ARG 64 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2kk4A12 ARG 64 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 2kk4A12 GLU 65 H 0.06 0.37 -0.00 -0.55 8.60 8.49 2kk4A12 GLU 65 HA 0.06 0.11 0.50 -0.75 4.29 4.20 2kk4A12 GLU 65 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 2kk4A12 GLU 65 HB3 0.04 0.04 0.14 -0.04 1.99 2.17 2kk4A12 GLU 65 HG2 0.04 -0.00 0.31 -0.04 2.34 2.65 2kk4A12 GLU 65 HG3 0.04 0.05 0.02 -0.04 2.34 2.40 2kk4A12 LEU 66 H 0.06 0.51 -0.11 -0.55 8.37 8.29 2kk4A12 LEU 66 HA 0.06 0.08 0.76 -0.75 4.35 4.49 2kk4A12 LEU 66 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 2kk4A12 LEU 66 HB3 0.02 0.18 0.17 -0.04 1.64 1.97 2kk4A12 LEU 66 HG 0.02 0.03 -0.07 -0.04 1.64 1.57 2kk4A12 LEU 66 HD13 -0.14 -0.02 -0.03 -0.04 0.93 0.71 2kk4A12 LEU 66 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.65 2kk4A12 GLY 67 H 0.11 0.10 -0.65 -0.55 8.43 7.45 2kk4A12 GLY 67 HA2 0.20 -0.03 0.65 -0.51 4.01 4.32 2kk4A12 GLY 67 HA3 0.19 0.46 0.45 -0.51 4.01 4.60 2kk4A12 ARG 68 H 0.13 0.30 -0.26 -0.55 8.46 8.07 2kk4A12 ARG 68 HA 0.13 0.05 0.68 -0.75 4.34 4.45 2kk4A12 ARG 68 HB2 0.08 -0.03 0.12 -0.04 1.90 2.03 2kk4A12 ARG 68 HB3 0.07 0.11 0.26 -0.04 1.80 2.20 2kk4A12 ARG 68 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 2kk4A12 ARG 68 HG3 0.03 0.03 -0.24 -0.04 1.67 1.44 2kk4A12 ARG 68 HD2 0.03 -0.10 0.00 -0.04 3.22 3.11 2kk4A12 ARG 68 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.16 2kk4A12 LYS 69 H 0.08 0.22 -0.20 -0.55 8.42 7.96 2kk4A12 LYS 69 HA 0.01 0.06 0.48 -0.75 4.32 4.11 2kk4A12 LYS 69 HB2 0.04 0.00 0.17 -0.04 1.87 2.04 2kk4A12 LYS 69 HB3 0.07 0.22 0.20 -0.04 1.79 2.24 2kk4A12 LYS 69 HG2 0.04 -0.02 0.02 -0.04 1.46 1.45 2kk4A12 LYS 69 HG3 0.03 0.02 -0.16 -0.04 1.46 1.30 2kk4A12 LYS 69 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 2kk4A12 LYS 69 HD3 -0.01 -0.01 0.11 -0.04 1.68 1.73 2kk4A12 LYS 69 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 2kk4A12 LYS 69 HE3 0.02 0.03 0.05 -0.04 2.99 3.06 2kk4A12 TRP 70 H 0.19 0.33 -0.42 -0.55 7.97 7.52 2kk4A12 TRP 70 HA -0.36 0.06 0.50 -0.75 4.62 4.06 2kk4A12 TRP 70 HB2 -0.18 0.01 0.10 -0.04 3.23 3.12 2kk4A12 TRP 70 HB3 -0.11 0.23 0.14 -0.04 3.23 3.45 2kk4A12 TRP 70 HD1 -1.10 -0.01 -0.03 -0.04 7.22 6.04 2kk4A12 TRP 70 HE1 -0.16 0.02 -0.11 -0.04 10.20 9.91 2kk4A12 TRP 70 HE3 -0.36 0.12 -0.04 -0.04 7.59 7.27 2kk4A12 TRP 70 HZ2 -0.16 0.02 -0.08 -0.04 7.44 7.17 2kk4A12 TRP 70 HZ3 -1.96 0.00 -0.08 -0.04 7.13 5.05 2kk4A12 TRP 70 HH2 -0.49 0.02 -0.09 -0.04 7.19 6.60 2kk4A12 LEU 71 H 0.14 0.44 -0.18 -0.55 8.37 8.23 2kk4A12 LEU 71 HA -0.57 0.02 0.35 -0.75 4.35 3.40 2kk4A12 LEU 71 HB2 0.03 0.14 0.21 -0.04 1.64 1.97 2kk4A12 LEU 71 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 2kk4A12 LEU 71 HG 0.31 0.14 0.14 -0.04 1.64 2.19 2kk4A12 LEU 71 HD13 0.28 -0.03 0.05 -0.04 0.93 1.18 2kk4A12 LEU 71 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.70 2kk4A12 GLU 72 H -0.09 0.33 -0.54 -0.55 8.60 7.75 2kk4A12 GLU 72 HA -0.09 0.06 0.33 -0.75 4.29 3.84 2kk4A12 GLU 72 HB2 -0.03 0.12 0.09 -0.04 2.09 2.22 2kk4A12 GLU 72 HB3 -0.05 0.07 0.18 -0.04 1.99 2.15 2kk4A12 GLU 72 HG2 -0.05 -0.03 -0.06 -0.04 2.34 2.16 2kk4A12 GLU 72 HG3 -0.03 0.06 0.03 -0.04 2.34 2.36 2kk4A12 GLU 73 H -0.19 0.44 -0.16 -0.55 8.60 8.15 2kk4A12 GLU 73 HA -0.12 0.11 0.66 -0.75 4.29 4.19 2kk4A12 GLU 73 HB2 -0.11 -0.06 0.15 -0.04 2.09 2.03 2kk4A12 GLU 73 HB3 -0.13 0.06 0.18 -0.04 1.99 2.07 2kk4A12 GLU 73 HG2 -0.29 -0.11 0.05 -0.04 2.34 1.95 2kk4A12 GLU 73 HG3 -0.47 0.33 0.11 -0.04 2.34 2.27 2kk4A12 LYS 74 H -0.44 0.39 -0.29 -0.55 8.42 7.52 2kk4A12 LYS 74 HA -0.34 0.03 0.51 -0.75 4.32 3.77 2kk4A12 LYS 74 HB2 -0.47 0.15 0.05 -0.04 1.87 1.55 2kk4A12 LYS 74 HB3 -0.44 -0.06 0.08 -0.04 1.79 1.33 2kk4A12 LYS 74 HG2 -1.34 0.31 -0.11 -0.04 1.46 0.27 2kk4A12 LYS 74 HG3 -1.50 -0.09 -0.07 -0.04 1.46 -0.23 2kk4A12 LYS 74 HD2 -0.67 0.02 -0.09 -0.04 1.69 0.91 2kk4A12 LYS 74 HD3 -1.70 -0.07 -0.10 -0.04 1.68 -0.23 2kk4A12 LYS 74 HE2 -0.55 -0.04 -0.03 -0.04 2.99 2.33 2kk4A12 LYS 74 HE3 -0.38 0.03 0.02 -0.04 2.99 2.62 2kk4A12 SER 75 H -0.18 0.17 -0.86 -0.55 8.46 7.05 2kk4A12 SER 75 HA -0.08 0.12 0.22 -0.75 4.49 4.00 2kk4A12 SER 75 HB2 -0.09 0.14 -0.03 -0.04 3.95 3.93 2kk4A12 SER 75 HB3 -0.06 -0.10 0.11 -0.04 3.93 3.84 2kk4A12 LYS 76 H -0.13 0.26 -0.08 -0.55 8.42 7.91 2kk4A12 LYS 76 HA -0.08 0.06 0.45 -0.75 4.32 4.01 2kk4A12 LYS 76 HB2 -0.08 -0.01 -0.06 -0.04 1.87 1.68 2kk4A12 LYS 76 HB3 -0.04 -0.02 -0.06 -0.04 1.79 1.62 2kk4A12 LYS 76 HG2 -0.19 0.18 0.03 -0.04 1.46 1.43 2kk4A12 LYS 76 HG3 -0.09 -0.12 -0.01 -0.04 1.46 1.20 2kk4A12 LYS 76 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.58 2kk4A12 LYS 76 HD3 -0.09 0.07 -0.02 -0.04 1.68 1.59 2kk4A12 LYS 76 HE2 -0.20 0.02 -0.02 -0.04 2.99 2.75 2kk4A12 LYS 76 HE3 -0.05 -0.05 -0.00 -0.04 2.99 2.84 2kk4A12 PRO 77 HA -0.02 0.08 0.36 -0.51 4.44 4.35 2kk4A12 PRO 77 HB2 -0.01 -0.15 0.02 -0.04 2.28 2.10 2kk4A12 PRO 77 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 2kk4A12 PRO 77 HG2 -0.01 -0.06 0.12 -0.04 2.03 2.03 2kk4A12 PRO 77 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2kk4A12 PRO 77 HD2 -0.03 0.04 0.22 -0.04 3.68 3.86 2kk4A12 PRO 77 HD3 -0.04 0.24 0.24 -0.04 3.65 4.05 2kk4A12 VAL 78 H -0.01 0.17 0.10 -0.55 8.24 7.95 2kk4A12 VAL 78 HA 0.00 0.13 0.16 -0.75 4.13 3.67 2kk4A12 VAL 78 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 2kk4A12 VAL 78 HG13 0.02 0.06 -0.06 -0.04 0.97 0.95 2kk4A12 VAL 78 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 2kk4A12 THR 79 H -0.01 0.01 -0.78 -0.55 8.28 6.96 2kk4A12 THR 79 HA -0.00 0.05 0.31 -0.75 4.39 3.99 2kk4A12 THR 79 HB -0.00 0.00 -0.01 -0.04 4.32 4.27 2kk4A12 THR 79 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.11 2kk4A12 LEU 80 H -0.00 0.19 -0.21 -0.55 8.37 7.80 2kk4A12 LEU 80 HA 0.00 0.07 0.60 -0.75 4.35 4.27 2kk4A12 LEU 80 HB2 0.01 0.06 0.05 -0.04 1.64 1.71 2kk4A12 LEU 80 HB3 0.01 -0.11 0.02 -0.04 1.64 1.52 2kk4A12 LEU 80 HG 0.01 0.03 0.01 -0.04 1.64 1.65 2kk4A12 LEU 80 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 2kk4A12 LEU 80 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 2kk4A12 GLU 81 H 0.00 0.13 0.17 -0.55 8.60 8.36 2kk4A12 GLU 81 HA 0.00 0.21 0.27 -0.75 4.29 4.02 2kk4A12 GLU 81 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 2kk4A12 GLU 81 HB3 0.00 -0.05 0.11 -0.04 1.99 2.00 2kk4A12 GLU 81 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 2kk4A12 GLU 81 HG3 0.00 0.00 -0.09 -0.04 2.34 2.21 2kk4A12 GLU 82 H 0.01 0.05 -0.08 -0.55 8.60 8.03 2kk4A12 GLU 82 HA 0.01 0.11 0.38 -0.75 4.29 4.03 2kk4A12 GLU 82 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2kk4A12 GLU 82 HB3 0.01 0.05 0.02 -0.04 1.99 2.04 2kk4A12 GLU 82 HG2 0.01 -0.09 0.07 -0.04 2.34 2.29 2kk4A12 GLU 82 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2kk4A12 LEU 83 H 0.01 0.03 -0.52 -0.55 8.37 7.35 2kk4A12 LEU 83 HA 0.01 0.08 0.31 -0.75 4.35 3.99 2kk4A12 LEU 83 HB2 0.01 -0.17 -0.01 -0.04 1.64 1.43 2kk4A12 LEU 83 HB3 0.00 0.14 -0.06 -0.04 1.64 1.68 2kk4A12 LEU 83 HG 0.01 -0.06 -0.06 -0.04 1.64 1.49 2kk4A12 LEU 83 HD13 -0.00 0.04 -0.09 -0.04 0.93 0.84 2kk4A12 LEU 83 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.60 2kk4A12 LYS 84 H 0.01 0.19 -0.49 -0.55 8.42 7.57 2kk4A12 LYS 84 HA 0.02 -0.02 0.27 -0.75 4.32 3.83 2kk4A12 LYS 84 HB2 0.00 0.33 0.09 -0.04 1.87 2.25 2kk4A12 LYS 84 HB3 0.01 0.07 0.07 -0.04 1.79 1.90 2kk4A12 LYS 84 HG2 0.01 -0.08 0.07 -0.04 1.46 1.42 2kk4A12 LYS 84 HG3 0.00 -0.05 0.07 -0.04 1.46 1.44 2kk4A12 LYS 84 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 2kk4A12 LYS 84 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.56 2kk4A12 LYS 84 HE2 -0.01 -0.10 -0.03 -0.04 2.99 2.81 2kk4A12 LYS 84 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2kk4A12 SER 85 H 0.01 0.20 -0.68 -0.55 8.46 7.44 2kk4A12 SER 85 HA 0.01 0.00 0.40 -0.75 4.49 4.15 2kk4A12 SER 85 HB2 -0.02 -0.05 0.01 -0.04 3.95 3.85 2kk4A12 SER 85 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 2kk4A12 TYR 86 H 0.10 0.27 0.34 -0.55 8.29 8.46 2kk4A12 TYR 86 HA -0.05 0.00 0.60 -0.75 4.56 4.36 2kk4A12 TYR 86 HB2 -0.04 0.10 0.11 -0.04 3.06 3.19 2kk4A12 TYR 86 HB3 -0.06 0.01 0.13 -0.04 2.98 3.02 2kk4A12 TYR 86 HD2 -0.05 0.07 -0.15 -0.04 7.15 6.98 2kk4A12 TYR 86 HE2 -0.01 0.07 -0.07 -0.04 6.85 6.80 2kk4A12 GLY 87 H -0.46 0.05 0.09 -0.55 8.43 7.57 2kk4A12 GLY 87 HA2 -0.45 0.15 0.44 -0.51 4.01 3.64 2kk4A12 GLY 87 HA3 -0.35 -0.04 0.34 -0.51 4.01 3.44 2kk4A12 PHE 88 H -0.38 -0.10 0.08 -0.55 8.34 7.39 2kk4A12 PHE 88 HA -0.05 0.25 0.82 -0.75 4.62 4.89 2kk4A12 PHE 88 HB2 -0.09 -0.09 0.06 -0.04 3.15 2.99 2kk4A12 PHE 88 HB3 -0.03 0.05 -0.02 -0.04 3.06 3.02 2kk4A12 PHE 88 HD2 -0.04 -0.02 -0.04 -0.04 7.28 7.14 2kk4A12 PHE 88 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 2kk4A12 PHE 88 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2kk4A12 GLY 89 H -0.04 0.03 0.05 -0.55 8.43 7.93 2kk4A12 GLY 89 HA2 0.10 0.15 0.57 -0.51 4.01 4.32 2kk4A12 GLY 89 HA3 0.07 0.10 0.30 -0.51 4.01 3.97 2kk4A12 GLU 90 H -0.22 0.12 0.12 -0.55 8.60 8.08 2kk4A12 GLU 90 HA -0.02 0.19 0.71 -0.75 4.29 4.42 2kk4A12 GLU 90 HB2 -0.05 0.13 0.08 -0.04 2.09 2.21 2kk4A12 GLU 90 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.94 2kk4A12 GLU 90 HG2 -0.14 0.08 0.01 -0.04 2.34 2.25 2kk4A12 GLU 90 HG3 -0.11 0.14 0.03 -0.04 2.34 2.35 2kk4A12 GLU 91 H 0.09 0.01 -0.06 -0.55 8.60 8.10 2kk4A12 GLU 91 HA 0.03 0.20 0.78 -0.75 4.29 4.55 2kk4A12 GLU 91 HB2 0.08 0.06 -0.03 -0.04 2.09 2.16 2kk4A12 GLU 91 HB3 0.17 -0.04 0.09 -0.04 1.99 2.16 2kk4A12 GLU 91 HG2 0.04 0.01 -0.17 -0.04 2.34 2.17 2kk4A12 GLU 91 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 2kk4A12 GLY 92 H 0.02 0.24 -0.13 -0.55 8.43 8.02 2kk4A12 GLY 92 HA2 0.03 0.08 0.32 -0.51 4.01 3.93 2kk4A12 GLY 92 HA3 0.04 0.02 0.45 -0.51 4.01 4.01 2kk4A12 GLU 93 H 0.02 0.17 0.06 -0.55 8.60 8.30 2kk4A12 GLU 93 HA 0.01 0.05 0.31 -0.75 4.29 3.91 2kk4A12 GLU 93 HB2 0.00 0.15 0.01 -0.04 2.09 2.21 2kk4A12 GLU 93 HB3 0.01 0.03 0.22 -0.04 1.99 2.20 2kk4A12 GLU 93 HG2 0.01 -0.12 -0.14 -0.04 2.34 2.04 2kk4A12 GLU 93 HG3 0.00 0.05 -0.01 -0.04 2.34 2.35 2kk4A12 GLY 94 H 0.01 -0.09 -0.33 -0.55 8.43 7.48 2kk4A12 GLY 94 HA2 0.01 0.16 0.34 -0.51 4.01 4.00 2kk4A12 GLY 94 HA3 0.01 -0.06 0.25 -0.51 4.01 3.70 2kk4A12 SER 95 H 0.01 0.09 0.03 -0.55 8.46 8.04 2kk4A12 SER 95 HA 0.01 0.18 0.34 -0.75 4.49 4.26 2kk4A12 SER 95 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 2kk4A12 SER 95 HB3 0.01 0.03 0.06 -0.04 3.93 3.99