============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 1 0.840 -14.888 10.319 -10.051 -99.200 -91.000 PHE 4 1.000 -11.032 10.890 -2.330 -99.200 -91.000 HIS 10 0.900 -10.441 13.687 3.300 -99.200 -91.000 TYR 16 0.840 -4.927 9.259 -3.664 -99.200 -91.000 TRP 32 1.040 -4.390 -1.959 -3.501 -99.200 -91.000 TRP6 32 1.020 -2.485 -1.747 -2.125 -99.200 -91.000 HIS 38 0.900 6.221 -8.330 -5.832 -99.200 -91.000 HIS 40 0.900 -1.720 -8.117 -1.811 -99.200 -91.000 TYR 42 0.840 -1.585 -4.893 3.224 -99.200 -91.000 PHE 47 1.000 -6.815 -5.973 6.136 -99.200 -91.000 TYR 56 0.840 -6.926 3.030 -9.868 -99.200 -91.000 TRP 67 1.040 1.872 1.347 1.430 -99.200 -91.000 TRP6 67 1.020 1.963 -0.912 0.801 -99.200 -91.000 PHE 69 1.000 1.894 -5.242 -1.563 -99.200 -91.000 TRP 77 1.040 6.664 -2.446 0.722 -99.200 -91.000 TRP6 77 1.020 6.633 -0.280 1.657 -99.200 -91.000 TYR 79 0.840 6.770 4.799 1.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj4A20 TYR 1 HA -0.00 -0.02 0.27 -0.75 4.56 4.06 2kj4A20 TYR 1 HB2 0.01 -0.05 0.13 -0.04 3.06 3.11 2kj4A20 TYR 1 HB3 0.00 0.06 0.06 -0.04 2.98 3.06 2kj4A20 TYR 1 HD2 0.02 0.06 0.09 -0.04 7.15 7.28 2kj4A20 TYR 1 HE2 0.02 -0.00 0.05 -0.04 6.85 6.87 2kj4A20 VAL 2 H 0.01 0.04 0.14 -0.55 8.24 7.88 2kj4A20 VAL 2 HA 0.05 0.19 0.89 -0.75 4.13 4.50 2kj4A20 VAL 2 HB 0.02 -0.07 0.07 -0.04 2.12 2.09 2kj4A20 VAL 2 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 2kj4A20 VAL 2 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 2kj4A20 GLU 3 H 0.04 -0.01 0.10 -0.55 8.60 8.19 2kj4A20 GLU 3 HA 0.11 0.20 0.75 -0.75 4.29 4.59 2kj4A20 GLU 3 HB2 0.03 -0.09 -0.18 -0.04 2.09 1.81 2kj4A20 GLU 3 HB3 0.11 0.13 0.04 -0.04 1.99 2.23 2kj4A20 GLU 3 HG2 0.04 -0.02 -0.33 -0.04 2.34 2.00 2kj4A20 GLU 3 HG3 0.06 0.09 -0.21 -0.04 2.34 2.23 2kj4A20 PHE 4 H 0.22 0.16 0.06 -0.55 8.34 8.23 2kj4A20 PHE 4 HA 0.01 0.30 0.92 -0.75 4.62 5.10 2kj4A20 PHE 4 HB2 -0.33 0.06 -0.30 -0.04 3.15 2.54 2kj4A20 PHE 4 HB3 -0.01 -0.03 0.13 -0.04 3.06 3.12 2kj4A20 PHE 4 HD2 0.02 0.08 0.08 -0.04 7.28 7.42 2kj4A20 PHE 4 HE2 -0.10 -0.04 -0.02 -0.04 7.38 7.18 2kj4A20 PHE 4 HZ -0.15 -0.01 0.01 -0.04 7.32 7.12 2kj4A20 SER 5 H 0.02 0.25 -0.01 -0.55 8.46 8.18 2kj4A20 SER 5 HA -0.23 0.10 0.63 -0.75 4.49 4.23 2kj4A20 SER 5 HB2 -0.58 -0.03 0.08 -0.04 3.95 3.37 2kj4A20 SER 5 HB3 -0.29 -0.01 0.06 -0.04 3.93 3.65 2kj4A20 GLU 6 H -0.05 0.12 -0.01 -0.55 8.60 8.11 2kj4A20 GLU 6 HA -0.00 0.04 0.31 -0.75 4.29 3.89 2kj4A20 GLU 6 HB2 0.02 0.26 -0.18 -0.04 2.09 2.15 2kj4A20 GLU 6 HB3 0.01 -0.11 0.09 -0.04 1.99 1.95 2kj4A20 GLU 6 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 2kj4A20 GLU 6 HG3 -0.04 -0.06 -0.20 -0.04 2.34 2.00 2kj4A20 GLU 7 H 0.03 0.13 0.08 -0.55 8.60 8.29 2kj4A20 GLU 7 HA 0.05 0.11 0.30 -0.75 4.29 4.00 2kj4A20 GLU 7 HB2 0.02 0.00 0.17 -0.04 2.09 2.24 2kj4A20 GLU 7 HB3 0.03 0.04 0.19 -0.04 1.99 2.21 2kj4A20 GLU 7 HG2 0.02 0.04 -0.03 -0.04 2.34 2.34 2kj4A20 GLU 7 HG3 0.02 -0.12 0.04 -0.04 2.34 2.23 2kj4A20 CYS 8 H 0.10 0.59 -0.44 -0.55 8.50 8.20 2kj4A20 CYS 8 HA 0.06 0.04 0.12 -0.75 4.58 4.04 2kj4A20 CYS 8 HB2 0.04 -0.08 -0.39 -0.04 2.97 2.50 2kj4A20 CYS 8 HB3 0.04 0.24 -0.16 -0.04 2.97 3.04 2kj4A20 MET 9 H 0.06 0.28 -0.02 -0.55 8.47 8.24 2kj4A20 MET 9 HA 0.29 0.13 0.92 -0.75 4.52 5.10 2kj4A20 MET 9 HB2 0.08 -0.14 -0.04 -0.04 2.15 2.02 2kj4A20 MET 9 HB3 -0.08 0.05 -0.00 -0.04 2.03 1.95 2kj4A20 MET 9 HG2 0.01 0.07 0.14 -0.04 2.63 2.81 2kj4A20 MET 9 HG3 0.04 0.05 -0.31 -0.04 2.56 2.30 2kj4A20 MET 9 HE3 0.01 0.03 0.02 -0.04 2.10 2.12 2kj4A20 HIS 10 H 0.36 0.11 0.04 -0.55 8.41 8.38 2kj4A20 HIS 10 HA 0.11 0.16 0.63 -0.75 4.63 4.78 2kj4A20 HIS 10 HB2 0.35 0.08 0.01 -0.04 3.26 3.66 2kj4A20 HIS 10 HB3 0.24 -0.10 0.06 -0.04 3.20 3.36 2kj4A20 HIS 10 HD2 0.10 -0.09 -0.12 -0.04 6.97 6.82 2kj4A20 HIS 10 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 2kj4A20 GLY 11 H -0.07 0.32 0.16 -0.55 8.43 8.29 2kj4A20 GLY 11 HA2 -0.03 0.11 0.34 -0.51 4.01 3.92 2kj4A20 GLY 11 HA3 0.02 -0.04 0.45 -0.51 4.01 3.93 2kj4A20 SER 12 H 0.03 0.12 0.24 -0.55 8.46 8.30 2kj4A20 SER 12 HA 0.03 0.22 0.56 -0.75 4.49 4.54 2kj4A20 SER 12 HB2 0.02 -0.09 0.05 -0.04 3.95 3.89 2kj4A20 SER 12 HB3 0.03 0.17 0.07 -0.04 3.93 4.16 2kj4A20 GLY 13 H 0.07 0.24 -0.14 -0.55 8.43 8.05 2kj4A20 GLY 13 HA2 0.10 -0.03 0.23 -0.51 4.01 3.79 2kj4A20 GLY 13 HA3 0.02 0.25 0.62 -0.51 4.01 4.39 2kj4A20 GLU 14 H 0.03 0.00 -0.04 -0.55 8.60 8.04 2kj4A20 GLU 14 HA -0.09 0.30 0.58 -0.75 4.29 4.32 2kj4A20 GLU 14 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 2kj4A20 GLU 14 HB3 -0.01 -0.10 0.07 -0.04 1.99 1.90 2kj4A20 GLU 14 HG2 -0.10 0.05 0.02 -0.04 2.34 2.27 2kj4A20 GLU 14 HG3 -0.12 0.18 0.14 -0.04 2.34 2.49 2kj4A20 ASN 15 H 0.05 -0.04 -0.07 -0.55 8.53 7.92 2kj4A20 ASN 15 HA -0.08 0.23 0.51 -0.75 4.76 4.66 2kj4A20 ASN 15 HB2 0.10 -0.04 0.04 -0.04 2.88 2.95 2kj4A20 ASN 15 HB3 0.21 0.02 0.05 -0.04 2.79 3.03 2kj4A20 ASN 15 HD21 0.01 0.01 0.01 -0.04 7.03 7.03 2kj4A20 ASN 15 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.67 2kj4A20 TYR 16 H 0.03 0.10 -0.72 -0.55 8.29 7.15 2kj4A20 TYR 16 HA -0.45 -0.10 0.31 -0.75 4.56 3.56 2kj4A20 TYR 16 HB2 -0.02 -0.19 0.11 -0.04 3.06 2.92 2kj4A20 TYR 16 HB3 -0.09 0.31 0.18 -0.04 2.98 3.34 2kj4A20 TYR 16 HD2 0.04 0.15 0.04 -0.04 7.15 7.34 2kj4A20 TYR 16 HE2 0.06 0.04 -0.00 -0.04 6.85 6.91 2kj4A20 ASP 17 H -1.85 0.06 0.07 -0.55 8.40 6.13 2kj4A20 ASP 17 HA -0.46 0.29 0.91 -0.75 4.63 4.63 2kj4A20 ASP 17 HB2 -0.52 0.11 -0.05 -0.04 2.71 2.21 2kj4A20 ASP 17 HB3 -0.66 -0.06 0.21 -0.04 2.70 2.15 2kj4A20 GLY 18 H -1.02 0.34 -0.10 -0.55 8.43 7.09 2kj4A20 GLY 18 HA2 -0.26 0.23 0.83 -0.51 4.01 4.29 2kj4A20 GLY 18 HA3 -0.67 -0.02 0.24 -0.51 4.01 3.05 2kj4A20 LYS 19 H -0.17 0.21 -0.02 -0.55 8.42 7.89 2kj4A20 LYS 19 HA -1.30 0.10 0.20 -0.75 4.32 2.56 2kj4A20 LYS 19 HB2 -0.14 0.05 0.03 -0.04 1.87 1.78 2kj4A20 LYS 19 HB3 -0.26 -0.03 0.14 -0.04 1.79 1.60 2kj4A20 LYS 19 HG2 -0.12 -0.04 -0.06 -0.04 1.46 1.19 2kj4A20 LYS 19 HG3 -0.03 0.18 0.01 -0.04 1.46 1.58 2kj4A20 LYS 19 HD2 -0.16 -0.02 -0.09 -0.04 1.69 1.37 2kj4A20 LYS 19 HD3 -0.08 0.02 -0.07 -0.04 1.68 1.52 2kj4A20 LYS 19 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.97 2kj4A20 LYS 19 HE3 0.02 0.07 0.01 -0.04 2.99 3.05 2kj4A20 ILE 20 H -0.13 0.15 -0.71 -0.55 8.25 7.01 2kj4A20 ILE 20 HA -0.03 0.13 0.74 -0.75 4.18 4.27 2kj4A20 ILE 20 HB 0.10 0.00 0.01 -0.04 1.89 1.97 2kj4A20 ILE 20 HG12 0.08 -0.08 0.00 -0.04 1.49 1.46 2kj4A20 ILE 20 HG13 0.05 -0.01 0.10 -0.04 1.21 1.32 2kj4A20 ILE 20 HG23 0.23 -0.01 -0.05 -0.04 0.93 1.06 2kj4A20 ILE 20 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 2kj4A20 SER 21 H 0.07 0.13 0.22 -0.55 8.46 8.33 2kj4A20 SER 21 HA 0.20 0.35 1.00 -0.75 4.49 5.29 2kj4A20 SER 21 HB2 0.15 0.02 0.18 -0.04 3.95 4.26 2kj4A20 SER 21 HB3 0.41 0.00 -0.22 -0.04 3.93 4.08 2kj4A20 LYS 22 H 0.08 0.07 0.11 -0.55 8.42 8.12 2kj4A20 LYS 22 HA 0.06 0.48 1.11 -0.75 4.32 5.23 2kj4A20 LYS 22 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 2kj4A20 LYS 22 HB3 0.05 -0.05 -0.10 -0.04 1.79 1.65 2kj4A20 LYS 22 HG2 0.05 0.06 -0.28 -0.04 1.46 1.25 2kj4A20 LYS 22 HG3 0.06 -0.17 -0.19 -0.04 1.46 1.12 2kj4A20 LYS 22 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2kj4A20 LYS 22 HD3 0.04 0.13 -0.05 -0.04 1.68 1.75 2kj4A20 LYS 22 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 2kj4A20 LYS 22 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.97 2kj4A20 THR 23 H 0.06 0.39 0.17 -0.55 8.28 8.35 2kj4A20 THR 23 HA 0.12 0.18 0.23 -0.75 4.39 4.16 2kj4A20 THR 23 HB 0.10 0.05 0.08 -0.04 4.32 4.51 2kj4A20 THR 23 HG23 0.10 0.07 -0.27 -0.04 1.22 1.09 2kj4A20 MET 24 H 0.11 0.75 0.29 -0.55 8.47 9.08 2kj4A20 MET 24 HA 0.06 0.13 0.49 -0.75 4.52 4.44 2kj4A20 MET 24 HB2 0.04 0.03 0.02 -0.04 2.15 2.21 2kj4A20 MET 24 HB3 0.09 -0.00 -0.20 -0.04 2.03 1.87 2kj4A20 MET 24 HG2 0.12 0.18 0.09 -0.04 2.63 2.98 2kj4A20 MET 24 HG3 0.04 -0.02 -0.10 -0.04 2.56 2.44 2kj4A20 MET 24 HE3 0.05 -0.04 0.03 -0.04 2.10 2.10 2kj4A20 SER 25 H 0.04 0.02 -0.20 -0.55 8.46 7.78 2kj4A20 SER 25 HA 0.02 0.24 0.77 -0.75 4.49 4.76 2kj4A20 SER 25 HB2 0.01 -0.10 -0.02 -0.04 3.95 3.80 2kj4A20 SER 25 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 2kj4A20 GLY 26 H 0.04 0.21 -0.62 -0.55 8.43 7.51 2kj4A20 GLY 26 HA2 0.04 0.12 0.20 -0.51 4.01 3.86 2kj4A20 GLY 26 HA3 0.03 0.14 0.47 -0.51 4.01 4.14 2kj4A20 LEU 27 H 0.04 -0.12 -0.11 -0.55 8.37 7.63 2kj4A20 LEU 27 HA 0.03 0.20 0.69 -0.75 4.35 4.51 2kj4A20 LEU 27 HB2 0.04 -0.06 -0.02 -0.04 1.64 1.56 2kj4A20 LEU 27 HB3 0.04 0.02 0.08 -0.04 1.64 1.74 2kj4A20 LEU 27 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 2kj4A20 LEU 27 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 2kj4A20 LEU 27 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 2kj4A20 GLU 28 H 0.04 0.07 0.19 -0.55 8.60 8.35 2kj4A20 GLU 28 HA 0.05 0.23 0.67 -0.75 4.29 4.48 2kj4A20 GLU 28 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 2kj4A20 GLU 28 HB3 0.03 -0.07 0.11 -0.04 1.99 2.01 2kj4A20 GLU 28 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 2kj4A20 GLU 28 HG3 0.03 0.24 0.05 -0.04 2.34 2.61 2kj4A20 CYS 29 H 0.04 0.55 0.38 -0.55 8.50 8.91 2kj4A20 CYS 29 HA 0.02 0.32 0.87 -0.75 4.58 5.04 2kj4A20 CYS 29 HB2 0.00 -0.14 -0.06 -0.04 2.97 2.72 2kj4A20 CYS 29 HB3 -0.01 0.25 0.24 -0.04 2.97 3.40 2kj4A20 GLN 30 H -0.01 0.69 0.01 -0.55 8.47 8.61 2kj4A20 GLN 30 HA -0.03 0.01 0.67 -0.75 4.36 4.26 2kj4A20 GLN 30 HB2 0.10 0.08 -0.26 -0.04 2.15 2.02 2kj4A20 GLN 30 HB3 0.10 -0.10 -0.13 -0.04 2.02 1.85 2kj4A20 GLN 30 HG2 -0.07 0.21 -0.34 -0.04 2.40 2.16 2kj4A20 GLN 30 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.32 2kj4A20 GLN 30 HE21 -0.30 0.45 -0.13 -0.04 6.97 6.96 2kj4A20 GLN 30 HE22 -0.33 0.36 -0.21 -0.04 7.69 7.47 2kj4A20 ALA 31 H -0.08 0.09 0.12 -0.55 8.40 7.99 2kj4A20 ALA 31 HA -0.22 0.17 0.35 -0.75 4.34 3.88 2kj4A20 ALA 31 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 2kj4A20 TRP 32 H -0.09 0.63 0.32 -0.55 7.97 8.29 2kj4A20 TRP 32 HA 0.11 0.11 0.40 -0.75 4.62 4.48 2kj4A20 TRP 32 HB2 -0.01 -0.03 -0.06 -0.04 3.23 3.09 2kj4A20 TRP 32 HB3 -0.03 0.05 0.06 -0.04 3.23 3.27 2kj4A20 TRP 32 HD1 -0.05 -0.02 -0.46 -0.04 7.22 6.65 2kj4A20 TRP 32 HE1 -0.04 0.65 0.08 -0.04 10.20 10.84 2kj4A20 TRP 32 HE3 0.00 0.03 0.03 -0.04 7.59 7.62 2kj4A20 TRP 32 HZ2 -0.33 0.03 0.21 -0.04 7.44 7.31 2kj4A20 TRP 32 HZ3 -0.14 -0.07 -0.04 -0.04 7.13 6.84 2kj4A20 TRP 32 HH2 -1.57 -0.05 -0.14 -0.04 7.19 5.40 2kj4A20 ASP 33 H 0.18 0.06 -0.26 -0.55 8.40 7.83 2kj4A20 ASP 33 HA 0.15 0.07 0.51 -0.75 4.63 4.61 2kj4A20 ASP 33 HB2 0.08 -0.00 0.09 -0.04 2.71 2.83 2kj4A20 ASP 33 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 2kj4A20 SER 34 H 0.08 0.32 -0.57 -0.55 8.46 7.74 2kj4A20 SER 34 HA -0.03 -0.02 0.45 -0.75 4.49 4.14 2kj4A20 SER 34 HB2 -0.03 -0.16 0.06 -0.04 3.95 3.79 2kj4A20 SER 34 HB3 -0.05 0.20 0.15 -0.04 3.93 4.18 2kj4A20 GLN 35 H -0.09 0.10 0.17 -0.55 8.47 8.11 2kj4A20 GLN 35 HA -0.45 0.20 0.52 -0.75 4.36 3.87 2kj4A20 GLN 35 HB2 -0.08 0.06 0.04 -0.04 2.15 2.12 2kj4A20 GLN 35 HB3 -0.08 -0.05 0.11 -0.04 2.02 1.95 2kj4A20 GLN 35 HG2 -0.06 -0.06 0.06 -0.04 2.40 2.31 2kj4A20 GLN 35 HG3 -0.11 -0.01 0.16 -0.04 2.39 2.40 2kj4A20 GLN 35 HE21 -0.19 -0.02 0.14 -0.04 6.97 6.86 2kj4A20 GLN 35 HE22 -0.08 0.51 0.25 -0.04 7.69 8.33 2kj4A20 SER 36 H -0.17 0.26 -0.67 -0.55 8.46 7.33 2kj4A20 SER 36 HA -0.14 0.21 0.47 -0.75 4.49 4.27 2kj4A20 SER 36 HB2 -0.09 0.04 -0.27 -0.04 3.95 3.60 2kj4A20 SER 36 HB3 -0.08 -0.06 -0.06 -0.04 3.93 3.68 2kj4A20 PRO 37 HA -0.15 0.04 0.35 -0.51 4.44 4.17 2kj4A20 PRO 37 HB2 -0.36 0.04 -0.03 -0.04 2.28 1.89 2kj4A20 PRO 37 HB3 -0.17 -0.02 0.09 -0.04 2.02 1.88 2kj4A20 PRO 37 HG2 -0.58 0.07 0.12 -0.04 2.03 1.60 2kj4A20 PRO 37 HG3 -0.20 0.11 0.07 -0.04 2.03 1.97 2kj4A20 PRO 37 HD2 -0.05 0.17 0.49 -0.04 3.68 4.24 2kj4A20 PRO 37 HD3 -0.09 0.02 0.01 -0.04 3.65 3.55 2kj4A20 HIS 38 H -0.17 0.22 -0.10 -0.55 8.41 7.82 2kj4A20 HIS 38 HA -0.03 0.01 0.38 -0.75 4.63 4.24 2kj4A20 HIS 38 HB2 -0.06 0.03 0.05 -0.04 3.26 3.24 2kj4A20 HIS 38 HB3 0.09 0.00 -0.01 -0.04 3.20 3.24 2kj4A20 HIS 38 HD2 0.08 -0.11 -0.01 -0.04 6.97 6.89 2kj4A20 HIS 38 HE1 0.06 -0.00 -0.56 -0.04 7.75 7.20 2kj4A20 ALA 39 H 0.05 0.07 0.17 -0.55 8.40 8.15 2kj4A20 ALA 39 HA -0.15 0.14 0.39 -0.75 4.34 3.97 2kj4A20 ALA 39 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 2kj4A20 HIS 40 H -0.23 0.32 0.25 -0.55 8.41 8.20 2kj4A20 HIS 40 HA -0.12 0.10 0.45 -0.75 4.63 4.31 2kj4A20 HIS 40 HB2 -0.36 -0.17 0.10 -0.04 3.26 2.79 2kj4A20 HIS 40 HB3 -0.74 0.14 -0.12 -0.04 3.20 2.43 2kj4A20 HIS 40 HD2 0.01 -0.19 -0.55 -0.04 6.97 6.19 2kj4A20 HIS 40 HE1 -0.07 0.08 -0.01 -0.04 7.75 7.71 2kj4A20 GLY 41 H -0.11 0.17 0.06 -0.55 8.43 8.00 2kj4A20 GLY 41 HA2 0.16 0.29 0.97 -0.51 4.01 4.92 2kj4A20 GLY 41 HA3 0.16 0.02 0.33 -0.51 4.01 4.01 2kj4A20 TYR 42 H 0.05 0.20 -0.38 -0.55 8.29 7.60 2kj4A20 TYR 42 HA 0.44 0.16 0.77 -0.75 4.56 5.19 2kj4A20 TYR 42 HB2 -0.16 0.08 0.16 -0.04 3.06 3.10 2kj4A20 TYR 42 HB3 -0.09 0.03 0.03 -0.04 2.98 2.91 2kj4A20 TYR 42 HD2 0.28 0.08 -0.21 -0.04 7.15 7.26 2kj4A20 TYR 42 HE2 0.34 0.02 -0.07 -0.04 6.85 7.10 2kj4A20 ILE 43 H 0.21 0.41 -0.16 -0.55 8.25 8.17 2kj4A20 ILE 43 HA 0.16 0.40 0.85 -0.75 4.18 4.83 2kj4A20 ILE 43 HB -0.04 -0.13 0.12 -0.04 1.89 1.81 2kj4A20 ILE 43 HG12 0.12 0.02 -0.24 -0.04 1.49 1.34 2kj4A20 ILE 43 HG13 0.04 -0.01 -0.02 -0.04 1.21 1.18 2kj4A20 ILE 43 HG23 0.03 -0.04 0.00 -0.04 0.93 0.87 2kj4A20 ILE 43 HD13 0.16 0.07 -0.17 -0.04 0.88 0.90 2kj4A20 PRO 44 HA 0.01 0.14 0.23 -0.51 4.44 4.30 2kj4A20 PRO 44 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 2kj4A20 PRO 44 HB3 -0.01 0.12 0.12 -0.04 2.02 2.22 2kj4A20 PRO 44 HG2 0.08 -0.03 0.01 -0.04 2.03 2.05 2kj4A20 PRO 44 HG3 0.11 0.07 -0.05 -0.04 2.03 2.12 2kj4A20 PRO 44 HD2 0.08 0.04 0.14 -0.04 3.68 3.90 2kj4A20 PRO 44 HD3 0.16 0.52 0.10 -0.04 3.65 4.39 2kj4A20 SER 45 H -0.01 0.03 -0.68 -0.55 8.46 7.25 2kj4A20 SER 45 HA -0.03 0.13 0.37 -0.75 4.49 4.20 2kj4A20 SER 45 HB2 -0.05 -0.00 -0.03 -0.04 3.95 3.84 2kj4A20 SER 45 HB3 -0.04 0.02 0.02 -0.04 3.93 3.89 2kj4A20 LYS 46 H -0.16 0.31 -0.13 -0.55 8.42 7.88 2kj4A20 LYS 46 HA -0.20 0.16 0.69 -0.75 4.32 4.22 2kj4A20 LYS 46 HB2 -0.42 -0.01 0.11 -0.04 1.87 1.50 2kj4A20 LYS 46 HB3 -0.24 -0.07 0.05 -0.04 1.79 1.48 2kj4A20 LYS 46 HG2 -0.34 -0.02 0.17 -0.04 1.46 1.22 2kj4A20 LYS 46 HG3 -1.63 0.05 -0.13 -0.04 1.46 -0.30 2kj4A20 LYS 46 HD2 -0.25 0.31 0.16 -0.04 1.69 1.87 2kj4A20 LYS 46 HD3 -0.68 -0.04 0.02 -0.04 1.68 0.94 2kj4A20 LYS 46 HE2 -0.18 -0.03 0.03 -0.04 2.99 2.78 2kj4A20 LYS 46 HE3 -0.10 -0.04 0.05 -0.04 2.99 2.85 2kj4A20 PHE 47 H -0.14 0.26 -0.28 -0.55 8.34 7.62 2kj4A20 PHE 47 HA -0.06 0.21 0.86 -0.75 4.62 4.87 2kj4A20 PHE 47 HB2 -0.15 0.00 0.05 -0.04 3.15 3.02 2kj4A20 PHE 47 HB3 -0.15 -0.05 0.02 -0.04 3.06 2.84 2kj4A20 PHE 47 HD2 -0.05 -0.01 -0.03 -0.04 7.28 7.15 2kj4A20 PHE 47 HE2 0.12 0.07 -0.02 -0.04 7.38 7.51 2kj4A20 PHE 47 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.31 2kj4A20 PRO 48 HA -0.02 0.25 0.39 -0.51 4.44 4.55 2kj4A20 PRO 48 HB2 -0.02 0.01 0.01 -0.04 2.28 2.24 2kj4A20 PRO 48 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 2kj4A20 PRO 48 HG2 -0.00 -0.09 0.12 -0.04 2.03 2.01 2kj4A20 PRO 48 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 2kj4A20 PRO 48 HD2 0.04 0.10 0.11 -0.04 3.68 3.89 2kj4A20 PRO 48 HD3 -0.03 0.27 -0.30 -0.04 3.65 3.54 2kj4A20 ASN 49 H -0.00 0.17 -0.04 -0.55 8.53 8.12 2kj4A20 ASN 49 HA -0.04 0.10 0.27 -0.75 4.76 4.32 2kj4A20 ASN 49 HB2 -0.04 0.03 0.09 -0.04 2.88 2.92 2kj4A20 ASN 49 HB3 -0.02 -0.02 0.08 -0.04 2.79 2.80 2kj4A20 ASN 49 HD21 -0.04 -0.02 -0.06 -0.04 7.03 6.88 2kj4A20 ASN 49 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 2kj4A20 LYS 50 H -0.07 0.14 -0.75 -0.55 8.42 7.19 2kj4A20 LYS 50 HA -0.19 0.25 0.50 -0.75 4.32 4.12 2kj4A20 LYS 50 HB2 -0.18 0.05 -0.02 -0.04 1.87 1.68 2kj4A20 LYS 50 HB3 -0.40 -0.10 0.16 -0.04 1.79 1.42 2kj4A20 LYS 50 HG2 -0.21 0.11 -0.04 -0.04 1.46 1.28 2kj4A20 LYS 50 HG3 -0.10 -0.19 -0.15 -0.04 1.46 0.98 2kj4A20 LYS 50 HD2 -0.45 -0.07 -0.05 -0.04 1.69 1.08 2kj4A20 LYS 50 HD3 -0.53 0.14 -0.05 -0.04 1.68 1.20 2kj4A20 LYS 50 HE2 -0.29 -0.02 -0.03 -0.04 2.99 2.61 2kj4A20 LYS 50 HE3 -0.19 0.06 -0.00 -0.04 2.99 2.81 2kj4A20 ASN 51 H -0.13 0.21 -0.55 -0.55 8.53 7.51 2kj4A20 ASN 51 HA -0.12 0.03 0.20 -0.75 4.76 4.11 2kj4A20 ASN 51 HB2 -0.15 0.05 -0.11 -0.04 2.88 2.63 2kj4A20 ASN 51 HB3 -0.20 0.15 -0.11 -0.04 2.79 2.58 2kj4A20 ASN 51 HD21 -0.24 0.26 -0.10 -0.04 7.03 6.92 2kj4A20 ASN 51 HD22 -0.20 -0.13 0.03 -0.04 7.74 7.40 2kj4A20 LEU 52 H -0.21 0.13 -0.21 -0.55 8.37 7.53 2kj4A20 LEU 52 HA -0.67 0.19 0.62 -0.75 4.35 3.74 2kj4A20 LEU 52 HB2 -0.14 -0.07 0.10 -0.04 1.64 1.49 2kj4A20 LEU 52 HB3 -0.17 -0.03 0.00 -0.04 1.64 1.40 2kj4A20 LEU 52 HG -0.41 0.03 -0.11 -0.04 1.64 1.11 2kj4A20 LEU 52 HD13 -1.79 0.04 -0.10 -0.04 0.93 -0.95 2kj4A20 LEU 52 HD23 -0.25 -0.04 -0.22 -0.04 0.89 0.33 2kj4A20 LYS 53 H -0.01 0.53 0.28 -0.55 8.42 8.67 2kj4A20 LYS 53 HA 0.03 0.11 0.99 -0.75 4.32 4.69 2kj4A20 LYS 53 HB2 0.07 0.04 -0.00 -0.04 1.87 1.93 2kj4A20 LYS 53 HB3 -0.03 -0.08 -0.02 -0.04 1.79 1.62 2kj4A20 LYS 53 HG2 -0.05 0.08 -0.36 -0.04 1.46 1.09 2kj4A20 LYS 53 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.35 2kj4A20 LYS 53 HD2 -0.04 0.01 -0.11 -0.04 1.69 1.51 2kj4A20 LYS 53 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 2kj4A20 LYS 53 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.92 2kj4A20 LYS 53 HE3 -0.04 -0.01 -0.45 -0.04 2.99 2.45 2kj4A20 LYS 54 H -0.04 0.15 0.13 -0.55 8.42 8.11 2kj4A20 LYS 54 HA -0.09 0.02 0.38 -0.75 4.32 3.87 2kj4A20 LYS 54 HB2 -1.01 0.05 0.07 -0.04 1.87 0.93 2kj4A20 LYS 54 HB3 -0.36 0.05 0.13 -0.04 1.79 1.58 2kj4A20 LYS 54 HG2 -0.18 0.00 0.08 -0.04 1.46 1.33 2kj4A20 LYS 54 HG3 -0.33 0.01 -0.09 -0.04 1.46 1.01 2kj4A20 LYS 54 HD2 -0.14 0.02 -0.02 -0.04 1.69 1.52 2kj4A20 LYS 54 HD3 -0.53 0.04 -0.04 -0.04 1.68 1.12 2kj4A20 LYS 54 HE2 -0.18 -0.01 0.01 -0.04 2.99 2.77 2kj4A20 LYS 54 HE3 -0.11 -0.01 0.02 -0.04 2.99 2.85 2kj4A20 ASN 55 H -0.38 0.17 0.15 -0.55 8.53 7.93 2kj4A20 ASN 55 HA -0.39 0.16 0.65 -0.75 4.76 4.43 2kj4A20 ASN 55 HB2 -0.13 0.07 -0.35 -0.04 2.88 2.43 2kj4A20 ASN 55 HB3 -0.12 -0.13 -0.23 -0.04 2.79 2.26 2kj4A20 ASN 55 HD21 -0.00 0.41 0.15 -0.04 7.03 7.55 2kj4A20 ASN 55 HD22 0.06 -0.08 0.05 -0.04 7.74 7.73 2kj4A20 TYR 56 H 0.16 0.49 0.12 -0.55 8.29 8.50 2kj4A20 TYR 56 HA 0.10 0.29 0.83 -0.75 4.56 5.03 2kj4A20 TYR 56 HB2 0.14 0.09 0.12 -0.04 3.06 3.37 2kj4A20 TYR 56 HB3 0.09 0.23 0.10 -0.04 2.98 3.36 2kj4A20 TYR 56 HD2 0.02 0.05 -0.32 -0.04 7.15 6.86 2kj4A20 TYR 56 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.66 2kj4A20 CYS 57 H 0.28 0.46 0.23 -0.55 8.50 8.92 2kj4A20 CYS 57 HA 0.28 0.10 0.31 -0.75 4.58 4.53 2kj4A20 CYS 57 HB2 0.22 -0.08 0.00 -0.04 2.97 3.07 2kj4A20 CYS 57 HB3 0.15 -0.02 -0.18 -0.04 2.97 2.88 2kj4A20 ARG 58 H 0.25 0.47 0.47 -0.55 8.46 9.09 2kj4A20 ARG 58 HA 0.04 0.25 0.92 -0.75 4.34 4.79 2kj4A20 ARG 58 HB2 -0.67 -0.11 0.08 -0.04 1.90 1.16 2kj4A20 ARG 58 HB3 -0.44 0.04 0.08 -0.04 1.80 1.44 2kj4A20 ARG 58 HG2 0.26 0.25 -0.27 -0.04 1.67 1.87 2kj4A20 ARG 58 HG3 -0.32 0.04 0.08 -0.04 1.67 1.43 2kj4A20 ARG 58 HD2 -0.14 0.04 0.12 -0.04 3.22 3.20 2kj4A20 ARG 58 HD3 0.07 0.17 0.10 -0.04 3.22 3.52 2kj4A20 ASN 59 H -0.20 0.40 0.05 -0.55 8.53 8.23 2kj4A20 ASN 59 HA -0.29 0.09 0.75 -0.75 4.76 4.56 2kj4A20 ASN 59 HB2 0.00 0.03 -0.18 -0.04 2.88 2.70 2kj4A20 ASN 59 HB3 -0.05 -0.05 -0.44 -0.04 2.79 2.21 2kj4A20 ASN 59 HD21 0.07 0.37 -0.26 -0.04 7.03 7.17 2kj4A20 ASN 59 HD22 0.08 0.25 -0.35 -0.04 7.74 7.68 2kj4A20 PRO 60 HA -0.42 0.24 0.65 -0.51 4.44 4.40 2kj4A20 PRO 60 HB2 -0.87 0.00 -0.04 -0.04 2.28 1.33 2kj4A20 PRO 60 HB3 -0.79 0.23 0.06 -0.04 2.02 1.48 2kj4A20 PRO 60 HG2 -0.97 -0.04 0.06 -0.04 2.03 1.04 2kj4A20 PRO 60 HG3 -1.42 0.12 -0.00 -0.04 2.03 0.69 2kj4A20 PRO 60 HD2 -0.60 -0.00 0.09 -0.04 3.68 3.12 2kj4A20 PRO 60 HD3 -0.93 0.23 -0.35 -0.04 3.65 2.56 2kj4A20 ASP 61 H -0.36 0.14 0.00 -0.55 8.40 7.64 2kj4A20 ASP 61 HA -0.40 0.16 0.30 -0.75 4.63 3.93 2kj4A20 ASP 61 HB2 -0.10 0.05 0.02 -0.04 2.71 2.64 2kj4A20 ASP 61 HB3 -0.37 0.01 0.01 -0.04 2.70 2.31 2kj4A20 ARG 62 H -0.11 -0.07 -0.71 -0.55 8.46 7.02 2kj4A20 ARG 62 HA -0.03 0.04 0.17 -0.75 4.34 3.77 2kj4A20 ARG 62 HB2 -0.07 0.16 -0.14 -0.04 1.90 1.81 2kj4A20 ARG 62 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.81 2kj4A20 ARG 62 HG2 -0.06 -0.05 -0.05 -0.04 1.67 1.47 2kj4A20 ARG 62 HG3 -0.13 0.18 -0.25 -0.04 1.67 1.44 2kj4A20 ARG 62 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 2kj4A20 ARG 62 HD3 -0.06 -0.04 -0.04 -0.04 3.22 3.05 2kj4A20 ASP 63 H 0.09 -0.05 -0.13 -0.55 8.40 7.75 2kj4A20 ASP 63 HA 0.03 0.22 0.69 -0.75 4.63 4.82 2kj4A20 ASP 63 HB2 -0.03 0.00 -0.03 -0.04 2.71 2.62 2kj4A20 ASP 63 HB3 0.15 0.11 0.04 -0.04 2.70 2.97 2kj4A20 LEU 64 H 0.17 0.10 0.12 -0.55 8.37 8.21 2kj4A20 LEU 64 HA 0.07 0.12 0.37 -0.75 4.35 4.16 2kj4A20 LEU 64 HB2 0.11 -0.03 0.10 -0.04 1.64 1.78 2kj4A20 LEU 64 HB3 0.04 0.03 0.06 -0.04 1.64 1.72 2kj4A20 LEU 64 HG 0.04 0.03 0.01 -0.04 1.64 1.67 2kj4A20 LEU 64 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 2kj4A20 LEU 64 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 2kj4A20 ARG 65 H 0.33 0.07 -0.09 -0.55 8.46 8.22 2kj4A20 ARG 65 HA 0.13 0.26 0.70 -0.75 4.34 4.67 2kj4A20 ARG 65 HB2 0.05 0.01 -0.17 -0.04 1.90 1.75 2kj4A20 ARG 65 HB3 0.29 -0.12 0.02 -0.04 1.80 1.95 2kj4A20 ARG 65 HG2 0.19 0.23 0.10 -0.04 1.67 2.14 2kj4A20 ARG 65 HG3 0.06 -0.00 0.13 -0.04 1.67 1.82 2kj4A20 ARG 65 HD2 0.09 -0.11 0.01 -0.04 3.22 3.18 2kj4A20 ARG 65 HD3 0.05 0.02 0.11 -0.04 3.22 3.35 2kj4A20 PRO 66 HA 0.13 0.06 0.45 -0.51 4.44 4.56 2kj4A20 PRO 66 HB2 0.00 -0.05 -0.14 -0.04 2.28 2.05 2kj4A20 PRO 66 HB3 0.01 0.09 -0.30 -0.04 2.02 1.78 2kj4A20 PRO 66 HG2 -0.11 -0.05 0.04 -0.04 2.03 1.88 2kj4A20 PRO 66 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2kj4A20 PRO 66 HD2 0.04 0.05 0.19 -0.04 3.68 3.93 2kj4A20 PRO 66 HD3 0.06 0.42 0.19 -0.04 3.65 4.28 2kj4A20 TRP 67 H -0.05 0.87 0.40 -0.55 7.97 8.65 2kj4A20 TRP 67 HA 0.16 -0.07 0.90 -0.75 4.62 4.85 2kj4A20 TRP 67 HB2 0.15 0.18 0.04 -0.04 3.23 3.56 2kj4A20 TRP 67 HB3 -0.01 0.02 -0.27 -0.04 3.23 2.93 2kj4A20 TRP 67 HD1 -0.08 0.19 0.09 -0.04 7.22 7.38 2kj4A20 TRP 67 HE1 -0.28 -0.17 -0.03 -0.04 10.20 9.68 2kj4A20 TRP 67 HE3 0.00 0.14 -0.17 -0.04 7.59 7.52 2kj4A20 TRP 67 HZ2 -0.10 -0.06 -0.05 -0.04 7.44 7.19 2kj4A20 TRP 67 HZ3 -1.57 0.03 -0.22 -0.04 7.13 5.34 2kj4A20 TRP 67 HH2 -0.44 0.02 -0.08 -0.04 7.19 6.65 2kj4A20 CYS 68 H 0.62 0.71 0.32 -0.55 8.50 9.61 2kj4A20 CYS 68 HA -0.27 0.11 0.45 -0.75 4.58 4.11 2kj4A20 CYS 68 HB2 0.12 -0.07 -0.52 -0.04 2.97 2.45 2kj4A20 CYS 68 HB3 0.03 0.01 -0.21 -0.04 2.97 2.77 2kj4A20 PHE 69 H -0.40 0.24 0.16 -0.55 8.34 7.78 2kj4A20 PHE 69 HA 0.34 0.02 0.87 -0.75 4.62 5.10 2kj4A20 PHE 69 HB2 -0.20 0.13 0.14 -0.04 3.15 3.18 2kj4A20 PHE 69 HB3 0.08 0.17 0.07 -0.04 3.06 3.35 2kj4A20 PHE 69 HD2 -0.06 0.21 0.06 -0.04 7.28 7.45 2kj4A20 PHE 69 HE2 0.32 -0.03 -0.06 -0.04 7.38 7.57 2kj4A20 PHE 69 HZ 0.05 -0.09 -0.02 -0.04 7.32 7.22 2kj4A20 THR 70 H 0.19 0.42 0.05 -0.55 8.28 8.38 2kj4A20 THR 70 HA 0.09 0.24 0.75 -0.75 4.39 4.71 2kj4A20 THR 70 HB 0.07 -0.13 -0.05 -0.04 4.32 4.16 2kj4A20 THR 70 HG23 0.04 -0.03 -0.18 -0.04 1.22 1.01 2kj4A20 THR 71 H 0.08 0.50 0.22 -0.55 8.28 8.53 2kj4A20 THR 71 HA 0.13 0.18 0.75 -0.75 4.39 4.70 2kj4A20 THR 71 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 2kj4A20 THR 71 HG23 0.03 0.01 -0.29 -0.04 1.22 0.93 2kj4A20 ASP 72 H 0.10 -0.04 -0.06 -0.55 8.40 7.86 2kj4A20 ASP 72 HA 0.07 0.10 0.35 -0.75 4.63 4.39 2kj4A20 ASP 72 HB2 0.04 -0.01 0.11 -0.04 2.71 2.82 2kj4A20 ASP 72 HB3 0.05 -0.03 0.10 -0.04 2.70 2.78 2kj4A20 PRO 73 HA 0.08 0.14 0.28 -0.51 4.44 4.43 2kj4A20 PRO 73 HB2 0.04 -0.04 0.06 -0.04 2.28 2.30 2kj4A20 PRO 73 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 2kj4A20 PRO 73 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 2kj4A20 PRO 73 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 2kj4A20 PRO 73 HD2 0.04 0.00 0.21 -0.04 3.68 3.89 2kj4A20 PRO 73 HD3 0.04 0.24 0.27 -0.04 3.65 4.16 2kj4A20 ASN 74 H 0.07 0.01 -0.24 -0.55 8.53 7.82 2kj4A20 ASN 74 HA 0.06 0.09 0.31 -0.75 4.76 4.46 2kj4A20 ASN 74 HB2 0.02 -0.01 0.06 -0.04 2.88 2.90 2kj4A20 ASN 74 HB3 0.02 -0.05 0.04 -0.04 2.79 2.75 2kj4A20 ASN 74 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 2kj4A20 ASN 74 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 2kj4A20 LYS 75 H 0.04 0.01 -0.30 -0.55 8.42 7.62 2kj4A20 LYS 75 HA -0.09 0.03 0.39 -0.75 4.32 3.90 2kj4A20 LYS 75 HB2 -0.02 -0.09 0.03 -0.04 1.87 1.75 2kj4A20 LYS 75 HB3 -0.03 0.05 -0.06 -0.04 1.79 1.71 2kj4A20 LYS 75 HG2 -0.06 -0.10 -0.13 -0.04 1.46 1.13 2kj4A20 LYS 75 HG3 -0.14 0.09 -0.17 -0.04 1.46 1.20 2kj4A20 LYS 75 HD2 -0.16 0.01 0.06 -0.04 1.69 1.56 2kj4A20 LYS 75 HD3 -0.09 -0.05 -0.02 -0.04 1.68 1.49 2kj4A20 LYS 75 HE2 -0.12 -0.12 0.02 -0.04 2.99 2.73 2kj4A20 LYS 75 HE3 -0.31 0.36 0.19 -0.04 2.99 3.19 2kj4A20 ARG 76 H -0.16 0.07 0.25 -0.55 8.46 8.07 2kj4A20 ARG 76 HA -0.55 0.28 0.81 -0.75 4.34 4.12 2kj4A20 ARG 76 HB2 0.05 0.04 0.13 -0.04 1.90 2.08 2kj4A20 ARG 76 HB3 0.16 -0.08 0.15 -0.04 1.80 1.99 2kj4A20 ARG 76 HG2 0.46 -0.01 -0.09 -0.04 1.67 1.99 2kj4A20 ARG 76 HG3 0.19 0.03 0.08 -0.04 1.67 1.93 2kj4A20 ARG 76 HD2 0.19 -0.01 0.03 -0.04 3.22 3.39 2kj4A20 ARG 76 HD3 0.34 -0.05 -0.00 -0.04 3.22 3.46 2kj4A20 TRP 77 H -0.26 0.15 0.23 -0.55 7.97 7.53 2kj4A20 TRP 77 HA -0.04 0.02 0.66 -0.75 4.62 4.51 2kj4A20 TRP 77 HB2 -0.16 0.08 0.04 -0.04 3.23 3.16 2kj4A20 TRP 77 HB3 -0.48 0.12 -0.11 -0.04 3.23 2.72 2kj4A20 TRP 77 HD1 -0.18 0.00 -0.13 -0.04 7.22 6.87 2kj4A20 TRP 77 HE1 -0.26 0.01 -0.04 -0.04 10.20 9.88 2kj4A20 TRP 77 HE3 -0.62 0.09 -0.30 -0.04 7.59 6.72 2kj4A20 TRP 77 HZ2 -0.36 0.01 -0.04 -0.04 7.44 7.01 2kj4A20 TRP 77 HZ3 -1.83 0.00 -0.16 -0.04 7.13 5.10 2kj4A20 TRP 77 HH2 -0.62 -0.01 -0.05 -0.04 7.19 6.47 2kj4A20 GLU 78 H 0.40 0.78 0.33 -0.55 8.60 9.56 2kj4A20 GLU 78 HA -0.38 0.09 0.63 -0.75 4.29 3.88 2kj4A20 GLU 78 HB2 -0.05 0.02 -0.23 -0.04 2.09 1.79 2kj4A20 GLU 78 HB3 0.08 -0.00 -0.04 -0.04 1.99 1.99 2kj4A20 GLU 78 HG2 0.07 0.10 0.16 -0.04 2.34 2.64 2kj4A20 GLU 78 HG3 -0.09 0.05 0.17 -0.04 2.34 2.43 2kj4A20 TYR 79 H 0.18 0.10 0.18 -0.55 8.29 8.19 2kj4A20 TYR 79 HA 0.47 0.14 0.67 -0.75 4.56 5.08 2kj4A20 TYR 79 HB2 0.06 -0.09 0.09 -0.04 3.06 3.08 2kj4A20 TYR 79 HB3 0.14 0.22 0.05 -0.04 2.98 3.35 2kj4A20 TYR 79 HD2 0.07 0.08 -0.01 -0.04 7.15 7.25 2kj4A20 TYR 79 HE2 0.05 -0.06 0.03 -0.04 6.85 6.82 2kj4A20 CYS 80 H 0.38 0.81 0.45 -0.55 8.50 9.60 2kj4A20 CYS 80 HA 0.16 -0.01 0.89 -0.75 4.58 4.86 2kj4A20 CYS 80 HB2 0.20 -0.06 -0.25 -0.04 2.97 2.82 2kj4A20 CYS 80 HB3 0.12 0.05 -0.27 -0.04 2.97 2.83 2kj4A20 ASP 81 H 0.08 0.23 -0.12 -0.55 8.40 8.03 2kj4A20 ASP 81 HA 0.04 0.21 0.91 -0.75 4.63 5.04 2kj4A20 ASP 81 HB2 0.04 -0.05 0.01 -0.04 2.71 2.66 2kj4A20 ASP 81 HB3 0.03 0.03 0.15 -0.04 2.70 2.87 2kj4A20 ILE 82 H -0.01 0.33 0.01 -0.55 8.25 8.03 2kj4A20 ILE 82 HA -0.09 0.14 0.65 -0.75 4.18 4.13 2kj4A20 ILE 82 HB -0.15 0.01 0.02 -0.04 1.89 1.73 2kj4A20 ILE 82 HG12 -0.07 0.06 -0.31 -0.04 1.49 1.13 2kj4A20 ILE 82 HG13 -0.33 0.01 -0.11 -0.04 1.21 0.74 2kj4A20 ILE 82 HG23 -0.55 0.02 -0.06 -0.04 0.93 0.30 2kj4A20 ILE 82 HD13 -0.30 0.01 -0.23 -0.04 0.88 0.31 2kj4A20 PRO 83 HA 0.01 0.03 0.47 -0.51 4.44 4.44 2kj4A20 PRO 83 HB2 0.05 -0.13 -0.14 -0.04 2.28 2.01 2kj4A20 PRO 83 HB3 0.04 0.19 -0.08 -0.04 2.02 2.13 2kj4A20 PRO 83 HG2 0.07 0.01 -0.03 -0.04 2.03 2.04 2kj4A20 PRO 83 HG3 0.03 0.06 0.02 -0.04 2.03 2.11 2kj4A20 PRO 83 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 2kj4A20 PRO 83 HD3 0.01 0.27 0.13 -0.04 3.65 4.02 2kj4A20 ARG 84 H 0.01 0.13 0.23 -0.55 8.46 8.27 2kj4A20 ARG 84 HA 0.00 0.15 0.78 -0.75 4.34 4.52 2kj4A20 ARG 84 HB2 0.00 -0.04 0.14 -0.04 1.90 1.95 2kj4A20 ARG 84 HB3 0.00 0.07 0.07 -0.04 1.80 1.90 2kj4A20 ARG 84 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 2kj4A20 ARG 84 HG3 -0.00 0.04 0.04 -0.04 1.67 1.71 2kj4A20 ARG 84 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2kj4A20 ARG 84 HD3 -0.01 0.17 -0.04 -0.04 3.22 3.30 2kj4A20 CYS 85 H 0.01 0.23 0.26 -0.55 8.50 8.45 2kj4A20 CYS 85 HA 0.01 0.26 1.04 -0.75 4.58 5.14 2kj4A20 CYS 85 HB2 0.03 0.19 0.09 -0.04 2.97 3.24 2kj4A20 CYS 85 HB3 0.00 0.06 0.05 -0.04 2.97 3.04 2kj4A20 ALA 86 H 0.00 0.19 0.09 -0.55 8.40 8.13 2kj4A20 ALA 86 HA -0.00 0.15 0.54 -0.75 4.34 4.27 2kj4A20 ALA 86 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 2kj4A20 ALA 87 H -0.01 0.29 -1.13 -0.55 8.40 7.00 2kj4A20 ALA 87 HA -0.02 0.18 0.43 -0.75 4.34 4.18 2kj4A20 ALA 87 HB3 -0.03 0.03 -0.10 -0.04 1.41 1.26