============================================================================= 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 -20.808 16.499 -11.494 -99.200 -91.000 PHE 4 1.000 -15.427 15.673 -3.684 -99.200 -91.000 HIS 10 0.900 -9.769 13.153 3.455 -99.200 -91.000 TYR 16 0.840 -5.169 8.959 -3.973 -99.200 -91.000 TRP 32 1.040 -4.413 -2.175 -3.460 -99.200 -91.000 TRP6 32 1.020 -2.835 -1.978 -1.719 -99.200 -91.000 HIS 38 0.900 5.828 -8.272 -5.359 -99.200 -91.000 HIS 40 0.900 -0.892 -8.236 -2.785 -99.200 -91.000 TYR 42 0.840 -1.274 -5.015 3.416 -99.200 -91.000 PHE 47 1.000 -6.237 -6.488 5.493 -99.200 -91.000 TYR 56 0.840 -7.378 2.904 -9.419 -99.200 -91.000 TRP 67 1.040 1.766 1.607 1.543 -99.200 -91.000 TRP6 67 1.020 1.365 -0.648 0.973 -99.200 -91.000 PHE 69 1.000 1.654 -4.972 -1.320 -99.200 -91.000 TRP 77 1.040 6.673 -2.014 1.021 -99.200 -91.000 TRP6 77 1.020 6.906 0.184 1.847 -99.200 -91.000 TYR 79 0.840 6.976 5.569 1.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj4A17 TYR 1 HA -0.03 -0.10 0.22 -0.75 4.56 3.90 2kj4A17 TYR 1 HB2 -0.02 -0.01 0.03 -0.04 3.06 3.02 2kj4A17 TYR 1 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.96 2kj4A17 TYR 1 HD2 -0.02 -0.02 -0.09 -0.04 7.15 6.98 2kj4A17 TYR 1 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 2kj4A17 VAL 2 H -0.37 0.13 0.10 -0.55 8.24 7.55 2kj4A17 VAL 2 HA -0.21 0.15 0.94 -0.75 4.13 4.27 2kj4A17 VAL 2 HB -0.22 -0.04 0.12 -0.04 2.12 1.94 2kj4A17 VAL 2 HG13 -0.14 0.07 0.01 -0.04 0.97 0.86 2kj4A17 VAL 2 HG23 -0.09 0.01 -0.07 -0.04 0.95 0.75 2kj4A17 GLU 3 H -0.20 0.13 0.08 -0.55 8.60 8.07 2kj4A17 GLU 3 HA -0.35 0.17 0.69 -0.75 4.29 4.05 2kj4A17 GLU 3 HB2 -0.04 0.03 0.00 -0.04 2.09 2.03 2kj4A17 GLU 3 HB3 0.02 -0.03 0.07 -0.04 1.99 2.02 2kj4A17 GLU 3 HG2 0.01 0.02 -0.14 -0.04 2.34 2.19 2kj4A17 GLU 3 HG3 0.10 0.03 -0.02 -0.04 2.34 2.41 2kj4A17 PHE 4 H 0.11 0.17 0.10 -0.55 8.34 8.18 2kj4A17 PHE 4 HA -0.04 0.08 0.72 -0.75 4.62 4.64 2kj4A17 PHE 4 HB2 -0.02 0.05 0.23 -0.04 3.15 3.36 2kj4A17 PHE 4 HB3 -0.01 -0.06 0.10 -0.04 3.06 3.06 2kj4A17 PHE 4 HD2 -0.00 -0.02 0.06 -0.04 7.28 7.28 2kj4A17 PHE 4 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 2kj4A17 PHE 4 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2kj4A17 SER 5 H 0.01 0.23 0.22 -0.55 8.46 8.37 2kj4A17 SER 5 HA 0.01 0.10 0.10 -0.75 4.49 3.94 2kj4A17 SER 5 HB2 0.01 -0.05 0.06 -0.04 3.95 3.92 2kj4A17 SER 5 HB3 -0.00 0.04 0.13 -0.04 3.93 4.06 2kj4A17 GLU 6 H 0.11 0.08 -0.78 -0.55 8.60 7.46 2kj4A17 GLU 6 HA 0.10 0.01 0.24 -0.75 4.29 3.89 2kj4A17 GLU 6 HB2 0.02 0.02 -0.16 -0.04 2.09 1.94 2kj4A17 GLU 6 HB3 0.05 0.25 0.05 -0.04 1.99 2.30 2kj4A17 GLU 6 HG2 0.22 0.07 0.09 -0.04 2.34 2.68 2kj4A17 GLU 6 HG3 0.04 -0.07 0.09 -0.04 2.34 2.36 2kj4A17 GLU 7 H 0.10 -0.05 -0.19 -0.55 8.60 7.91 2kj4A17 GLU 7 HA 0.04 0.10 0.14 -0.75 4.29 3.82 2kj4A17 GLU 7 HB2 0.07 -0.04 -0.01 -0.04 2.09 2.07 2kj4A17 GLU 7 HB3 0.04 0.04 -0.04 -0.04 1.99 1.98 2kj4A17 GLU 7 HG2 0.03 0.07 -0.02 -0.04 2.34 2.38 2kj4A17 GLU 7 HG3 0.09 -0.17 -0.01 -0.04 2.34 2.20 2kj4A17 CYS 8 H 0.10 0.13 -0.20 -0.55 8.50 7.97 2kj4A17 CYS 8 HA 0.02 0.23 0.46 -0.75 4.58 4.54 2kj4A17 CYS 8 HB2 0.01 -0.03 -0.49 -0.04 2.97 2.43 2kj4A17 CYS 8 HB3 0.02 0.13 -0.52 -0.04 2.97 2.56 2kj4A17 MET 9 H -0.02 0.85 0.23 -0.55 8.47 8.99 2kj4A17 MET 9 HA 0.21 0.16 1.10 -0.75 4.52 5.23 2kj4A17 MET 9 HB2 -0.04 -0.07 -0.02 -0.04 2.15 1.97 2kj4A17 MET 9 HB3 -0.48 0.03 0.01 -0.04 2.03 1.55 2kj4A17 MET 9 HG2 -0.15 0.04 -0.06 -0.04 2.63 2.42 2kj4A17 MET 9 HG3 -0.09 0.32 -0.06 -0.04 2.56 2.68 2kj4A17 MET 9 HE3 -0.00 0.02 -0.00 -0.04 2.10 2.08 2kj4A17 HIS 10 H 0.24 0.17 0.01 -0.55 8.41 8.28 2kj4A17 HIS 10 HA 0.03 0.06 0.34 -0.75 4.63 4.31 2kj4A17 HIS 10 HB2 0.03 0.10 -0.00 -0.04 3.26 3.34 2kj4A17 HIS 10 HB3 0.03 -0.16 0.06 -0.04 3.20 3.09 2kj4A17 HIS 10 HD2 -0.00 -0.09 -0.11 -0.04 6.97 6.72 2kj4A17 HIS 10 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.68 2kj4A17 GLY 11 H -0.01 0.36 0.33 -0.55 8.43 8.56 2kj4A17 GLY 11 HA2 -0.00 0.23 0.44 -0.51 4.01 4.16 2kj4A17 GLY 11 HA3 0.04 -0.02 0.33 -0.51 4.01 3.84 2kj4A17 SER 12 H 0.08 0.13 0.37 -0.55 8.46 8.49 2kj4A17 SER 12 HA 0.04 0.27 0.65 -0.75 4.49 4.70 2kj4A17 SER 12 HB2 0.04 0.09 0.06 -0.04 3.95 4.10 2kj4A17 SER 12 HB3 0.04 0.04 0.14 -0.04 3.93 4.11 2kj4A17 GLY 13 H 0.09 0.52 -0.02 -0.55 8.43 8.47 2kj4A17 GLY 13 HA2 0.10 -0.16 0.17 -0.51 4.01 3.61 2kj4A17 GLY 13 HA3 0.03 0.28 0.70 -0.51 4.01 4.51 2kj4A17 GLU 14 H 0.03 0.05 -0.05 -0.55 8.60 8.09 2kj4A17 GLU 14 HA -0.05 0.31 0.51 -0.75 4.29 4.31 2kj4A17 GLU 14 HB2 -0.02 -0.11 0.09 -0.04 2.09 2.01 2kj4A17 GLU 14 HB3 -0.05 0.11 0.08 -0.04 1.99 2.10 2kj4A17 GLU 14 HG2 -0.02 0.15 0.00 -0.04 2.34 2.43 2kj4A17 GLU 14 HG3 0.01 -0.12 -0.02 -0.04 2.34 2.18 2kj4A17 ASN 15 H -0.03 -0.02 -0.17 -0.55 8.53 7.77 2kj4A17 ASN 15 HA -0.14 0.30 0.65 -0.75 4.76 4.81 2kj4A17 ASN 15 HB2 -0.31 0.02 0.02 -0.04 2.88 2.58 2kj4A17 ASN 15 HB3 -0.60 -0.07 0.08 -0.04 2.79 2.15 2kj4A17 ASN 15 HD21 -0.21 0.06 0.02 -0.04 7.03 6.85 2kj4A17 ASN 15 HD22 -0.23 -0.02 0.04 -0.04 7.74 7.49 2kj4A17 TYR 16 H 0.07 0.39 -0.63 -0.55 8.29 7.57 2kj4A17 TYR 16 HA -0.03 -0.05 0.69 -0.75 4.56 4.42 2kj4A17 TYR 16 HB2 0.01 -0.29 0.15 -0.04 3.06 2.89 2kj4A17 TYR 16 HB3 -0.03 0.32 0.23 -0.04 2.98 3.47 2kj4A17 TYR 16 HD2 -0.00 0.19 0.06 -0.04 7.15 7.36 2kj4A17 TYR 16 HE2 -0.01 0.11 -0.07 -0.04 6.85 6.83 2kj4A17 ASP 17 H -0.30 0.13 0.24 -0.55 8.40 7.92 2kj4A17 ASP 17 HA -0.20 0.35 0.85 -0.75 4.63 4.88 2kj4A17 ASP 17 HB2 -0.14 0.05 -0.03 -0.04 2.71 2.55 2kj4A17 ASP 17 HB3 -0.16 -0.08 0.10 -0.04 2.70 2.52 2kj4A17 GLY 18 H -1.52 -0.01 -0.26 -0.55 8.43 6.09 2kj4A17 GLY 18 HA2 -0.36 0.07 0.39 -0.51 4.01 3.59 2kj4A17 GLY 18 HA3 -0.82 -0.03 0.30 -0.51 4.01 2.95 2kj4A17 LYS 19 H -0.24 0.10 0.13 -0.55 8.42 7.85 2kj4A17 LYS 19 HA -1.67 0.23 0.40 -0.75 4.32 2.53 2kj4A17 LYS 19 HB2 -0.22 -0.01 0.04 -0.04 1.87 1.64 2kj4A17 LYS 19 HB3 -0.46 -0.00 0.12 -0.04 1.79 1.40 2kj4A17 LYS 19 HG2 -0.32 0.08 -0.07 -0.04 1.46 1.12 2kj4A17 LYS 19 HG3 -0.22 -0.05 0.02 -0.04 1.46 1.18 2kj4A17 LYS 19 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 2kj4A17 LYS 19 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 2kj4A17 LYS 19 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2kj4A17 LYS 19 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 2kj4A17 ILE 20 H 0.06 0.03 -0.28 -0.55 8.25 7.50 2kj4A17 ILE 20 HA 0.02 0.01 0.65 -0.75 4.18 4.10 2kj4A17 ILE 20 HB 0.22 -0.00 0.07 -0.04 1.89 2.14 2kj4A17 ILE 20 HG12 0.04 -0.01 0.07 -0.04 1.49 1.54 2kj4A17 ILE 20 HG13 0.06 -0.03 0.02 -0.04 1.21 1.21 2kj4A17 ILE 20 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 2kj4A17 ILE 20 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 2kj4A17 SER 21 H 0.06 0.06 0.30 -0.55 8.46 8.33 2kj4A17 SER 21 HA 0.18 0.26 1.02 -0.75 4.49 5.19 2kj4A17 SER 21 HB2 0.15 -0.02 0.16 -0.04 3.95 4.20 2kj4A17 SER 21 HB3 0.42 0.02 -0.16 -0.04 3.93 4.16 2kj4A17 LYS 22 H 0.06 -0.01 0.15 -0.55 8.42 8.06 2kj4A17 LYS 22 HA 0.04 0.44 1.21 -0.75 4.32 5.25 2kj4A17 LYS 22 HB2 0.03 -0.05 0.05 -0.04 1.87 1.87 2kj4A17 LYS 22 HB3 0.03 -0.03 -0.08 -0.04 1.79 1.67 2kj4A17 LYS 22 HG2 0.04 0.08 -0.21 -0.04 1.46 1.33 2kj4A17 LYS 22 HG3 0.05 -0.15 -0.23 -0.04 1.46 1.09 2kj4A17 LYS 22 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.60 2kj4A17 LYS 22 HD3 0.02 0.12 -0.08 -0.04 1.68 1.70 2kj4A17 LYS 22 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 2kj4A17 LYS 22 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 2kj4A17 THR 23 H 0.04 0.31 0.14 -0.55 8.28 8.22 2kj4A17 THR 23 HA 0.08 0.21 0.34 -0.75 4.39 4.26 2kj4A17 THR 23 HB 0.08 0.06 0.09 -0.04 4.32 4.52 2kj4A17 THR 23 HG23 0.07 0.06 -0.27 -0.04 1.22 1.04 2kj4A17 MET 24 H 0.09 0.85 0.33 -0.55 8.47 9.20 2kj4A17 MET 24 HA 0.04 0.13 0.53 -0.75 4.52 4.46 2kj4A17 MET 24 HB2 0.03 0.04 0.08 -0.04 2.15 2.25 2kj4A17 MET 24 HB3 0.07 -0.02 -0.03 -0.04 2.03 2.02 2kj4A17 MET 24 HG2 0.12 0.16 0.15 -0.04 2.63 3.02 2kj4A17 MET 24 HG3 0.04 -0.00 -0.11 -0.04 2.56 2.45 2kj4A17 MET 24 HE3 0.06 -0.04 0.05 -0.04 2.10 2.13 2kj4A17 SER 25 H 0.03 0.01 -0.27 -0.55 8.46 7.69 2kj4A17 SER 25 HA 0.01 0.24 0.70 -0.75 4.49 4.68 2kj4A17 SER 25 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 2kj4A17 SER 25 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 2kj4A17 GLY 26 H 0.02 0.39 -0.59 -0.55 8.43 7.71 2kj4A17 GLY 26 HA2 0.02 0.11 0.23 -0.51 4.01 3.86 2kj4A17 GLY 26 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 2kj4A17 LEU 27 H 0.02 -0.14 -0.25 -0.55 8.37 7.45 2kj4A17 LEU 27 HA 0.01 0.19 0.59 -0.75 4.35 4.39 2kj4A17 LEU 27 HB2 0.01 -0.09 -0.07 -0.04 1.64 1.45 2kj4A17 LEU 27 HB3 0.00 0.05 -0.01 -0.04 1.64 1.65 2kj4A17 LEU 27 HG -0.00 0.03 -0.19 -0.04 1.64 1.44 2kj4A17 LEU 27 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2kj4A17 LEU 27 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2kj4A17 GLU 28 H 0.01 0.10 0.16 -0.55 8.60 8.32 2kj4A17 GLU 28 HA 0.02 0.17 0.68 -0.75 4.29 4.41 2kj4A17 GLU 28 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 2kj4A17 GLU 28 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 2kj4A17 GLU 28 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 2kj4A17 GLU 28 HG3 0.01 0.34 -0.02 -0.04 2.34 2.63 2kj4A17 CYS 29 H 0.02 0.68 0.41 -0.55 8.50 9.07 2kj4A17 CYS 29 HA -0.02 0.21 0.69 -0.75 4.58 4.70 2kj4A17 CYS 29 HB2 -0.02 -0.18 -0.06 -0.04 2.97 2.67 2kj4A17 CYS 29 HB3 -0.00 0.30 0.22 -0.04 2.97 3.44 2kj4A17 GLN 30 H -0.08 0.64 0.12 -0.55 8.47 8.60 2kj4A17 GLN 30 HA -0.04 0.03 0.62 -0.75 4.36 4.22 2kj4A17 GLN 30 HB2 0.03 -0.02 -0.54 -0.04 2.15 1.58 2kj4A17 GLN 30 HB3 -0.05 -0.08 -0.22 -0.04 2.02 1.62 2kj4A17 GLN 30 HG2 -0.02 0.17 -0.19 -0.04 2.40 2.33 2kj4A17 GLN 30 HG3 0.03 -0.06 0.05 -0.04 2.39 2.37 2kj4A17 GLN 30 HE21 0.14 0.34 0.01 -0.04 6.97 7.42 2kj4A17 GLN 30 HE22 0.16 0.59 -0.10 -0.04 7.69 8.30 2kj4A17 ALA 31 H -0.03 0.10 0.13 -0.55 8.40 8.05 2kj4A17 ALA 31 HA -0.07 0.17 0.44 -0.75 4.34 4.13 2kj4A17 ALA 31 HB3 0.02 -0.03 0.07 -0.04 1.41 1.44 2kj4A17 TRP 32 H 0.09 0.50 0.32 -0.55 7.97 8.33 2kj4A17 TRP 32 HA 0.10 0.09 0.36 -0.75 4.62 4.41 2kj4A17 TRP 32 HB2 0.06 -0.04 -0.07 -0.04 3.23 3.14 2kj4A17 TRP 32 HB3 0.17 0.04 0.01 -0.04 3.23 3.41 2kj4A17 TRP 32 HD1 -0.04 0.05 -0.44 -0.04 7.22 6.75 2kj4A17 TRP 32 HE1 -0.07 0.79 0.10 -0.04 10.20 10.98 2kj4A17 TRP 32 HE3 0.25 0.07 0.02 -0.04 7.59 7.89 2kj4A17 TRP 32 HZ2 -0.57 -0.02 0.18 -0.04 7.44 6.98 2kj4A17 TRP 32 HZ3 -0.39 -0.07 -0.05 -0.04 7.13 6.58 2kj4A17 TRP 32 HH2 -2.12 -0.05 -0.07 -0.04 7.19 4.91 2kj4A17 ASP 33 H 0.23 0.06 -0.34 -0.55 8.40 7.81 2kj4A17 ASP 33 HA 0.17 0.08 0.42 -0.75 4.63 4.55 2kj4A17 ASP 33 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 2kj4A17 ASP 33 HB3 0.12 0.00 0.06 -0.04 2.70 2.84 2kj4A17 SER 34 H 0.17 0.54 -0.44 -0.55 8.46 8.18 2kj4A17 SER 34 HA 0.05 0.11 0.98 -0.75 4.49 4.87 2kj4A17 SER 34 HB2 0.05 -0.07 -0.07 -0.04 3.95 3.81 2kj4A17 SER 34 HB3 0.06 0.13 0.15 -0.04 3.93 4.23 2kj4A17 GLN 35 H -0.00 0.11 0.10 -0.55 8.47 8.13 2kj4A17 GLN 35 HA -0.01 0.39 0.82 -0.75 4.36 4.80 2kj4A17 GLN 35 HB2 -0.06 -0.07 0.05 -0.04 2.15 2.03 2kj4A17 GLN 35 HB3 -0.09 -0.06 0.13 -0.04 2.02 1.96 2kj4A17 GLN 35 HG2 -0.45 0.17 0.02 -0.04 2.40 2.10 2kj4A17 GLN 35 HG3 -0.17 -0.01 -0.09 -0.04 2.39 2.07 2kj4A17 GLN 35 HE21 -0.28 0.61 0.05 -0.04 6.97 7.31 2kj4A17 GLN 35 HE22 -0.11 -0.11 -0.08 -0.04 7.69 7.34 2kj4A17 SER 36 H 0.04 0.02 -0.49 -0.55 8.46 7.49 2kj4A17 SER 36 HA 0.03 0.19 0.81 -0.75 4.49 4.77 2kj4A17 SER 36 HB2 0.03 -0.02 0.03 -0.04 3.95 3.94 2kj4A17 SER 36 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 2kj4A17 PRO 37 HA 0.04 0.02 0.38 -0.51 4.44 4.37 2kj4A17 PRO 37 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 2kj4A17 PRO 37 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 2kj4A17 PRO 37 HG2 0.08 0.13 -0.01 -0.04 2.03 2.19 2kj4A17 PRO 37 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 2kj4A17 PRO 37 HD2 0.05 0.20 0.53 -0.04 3.68 4.42 2kj4A17 PRO 37 HD3 0.03 0.01 -0.05 -0.04 3.65 3.60 2kj4A17 HIS 38 H 0.14 0.21 -0.46 -0.55 8.41 7.75 2kj4A17 HIS 38 HA 0.02 0.05 0.68 -0.75 4.63 4.63 2kj4A17 HIS 38 HB2 0.03 -0.06 -0.21 -0.04 3.26 2.98 2kj4A17 HIS 38 HB3 0.03 0.05 -0.05 -0.04 3.20 3.18 2kj4A17 HIS 38 HD2 0.04 -0.13 0.11 -0.04 6.97 6.95 2kj4A17 HIS 38 HE1 0.24 0.18 0.30 -0.04 7.75 8.42 2kj4A17 ALA 39 H -0.21 0.07 0.15 -0.55 8.40 7.86 2kj4A17 ALA 39 HA -0.11 0.17 0.42 -0.75 4.34 4.06 2kj4A17 ALA 39 HB3 -0.08 -0.02 0.06 -0.04 1.41 1.33 2kj4A17 HIS 40 H -0.23 0.20 0.11 -0.55 8.41 7.95 2kj4A17 HIS 40 HA -0.13 -0.01 0.37 -0.75 4.63 4.11 2kj4A17 HIS 40 HB2 -1.05 -0.09 0.06 -0.04 3.26 2.14 2kj4A17 HIS 40 HB3 -0.96 0.31 -0.08 -0.04 3.20 2.42 2kj4A17 HIS 40 HD2 0.27 -0.24 -0.11 -0.04 6.97 6.86 2kj4A17 HIS 40 HE1 -0.03 0.41 -0.13 -0.04 7.75 7.95 2kj4A17 GLY 41 H 0.14 0.17 0.06 -0.55 8.43 8.25 2kj4A17 GLY 41 HA2 -0.04 0.19 0.54 -0.51 4.01 4.18 2kj4A17 GLY 41 HA3 0.03 0.02 0.37 -0.51 4.01 3.91 2kj4A17 TYR 42 H 0.41 0.30 -0.79 -0.55 8.29 7.65 2kj4A17 TYR 42 HA 0.61 0.21 1.04 -0.75 4.56 5.68 2kj4A17 TYR 42 HB2 1.03 0.04 0.06 -0.04 3.06 4.14 2kj4A17 TYR 42 HB3 0.60 0.02 0.00 -0.04 2.98 3.56 2kj4A17 TYR 42 HD2 0.28 -0.02 -0.12 -0.04 7.15 7.25 2kj4A17 TYR 42 HE2 0.06 -0.01 -0.11 -0.04 6.85 6.74 2kj4A17 ILE 43 H 0.21 0.29 -0.20 -0.55 8.25 8.00 2kj4A17 ILE 43 HA 0.15 0.34 0.74 -0.75 4.18 4.65 2kj4A17 ILE 43 HB -0.11 -0.03 0.10 -0.04 1.89 1.80 2kj4A17 ILE 43 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 2kj4A17 ILE 43 HG13 -0.02 0.11 -0.03 -0.04 1.21 1.23 2kj4A17 ILE 43 HG23 -0.04 -0.07 -0.07 -0.04 0.93 0.71 2kj4A17 ILE 43 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 2kj4A17 PRO 44 HA 0.09 0.11 0.27 -0.51 4.44 4.40 2kj4A17 PRO 44 HB2 0.04 -0.03 -0.04 -0.04 2.28 2.21 2kj4A17 PRO 44 HB3 0.03 0.35 0.14 -0.04 2.02 2.50 2kj4A17 PRO 44 HG2 0.15 -0.05 -0.06 -0.04 2.03 2.02 2kj4A17 PRO 44 HG3 0.28 0.04 -0.19 -0.04 2.03 2.12 2kj4A17 PRO 44 HD2 0.10 0.02 0.15 -0.04 3.68 3.90 2kj4A17 PRO 44 HD3 0.26 0.58 0.13 -0.04 3.65 4.58 2kj4A17 SER 45 H -0.01 0.11 -0.37 -0.55 8.46 7.64 2kj4A17 SER 45 HA -0.03 0.12 0.29 -0.75 4.49 4.11 2kj4A17 SER 45 HB2 -0.06 -0.00 -0.02 -0.04 3.95 3.83 2kj4A17 SER 45 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 2kj4A17 LYS 46 H -0.20 0.28 -0.39 -0.55 8.42 7.56 2kj4A17 LYS 46 HA -0.20 0.21 0.86 -0.75 4.32 4.43 2kj4A17 LYS 46 HB2 -0.42 -0.01 0.10 -0.04 1.87 1.50 2kj4A17 LYS 46 HB3 -0.28 -0.08 -0.04 -0.04 1.79 1.35 2kj4A17 LYS 46 HG2 -0.59 0.24 0.10 -0.04 1.46 1.16 2kj4A17 LYS 46 HG3 -2.11 0.02 -0.17 -0.04 1.46 -0.84 2kj4A17 LYS 46 HD2 -0.26 -0.05 0.02 -0.04 1.69 1.35 2kj4A17 LYS 46 HD3 -0.38 0.05 0.07 -0.04 1.68 1.37 2kj4A17 LYS 46 HE2 -0.46 0.01 0.00 -0.04 2.99 2.50 2kj4A17 LYS 46 HE3 -0.30 -0.02 0.02 -0.04 2.99 2.65 2kj4A17 PHE 47 H -0.13 0.17 -0.34 -0.55 8.34 7.48 2kj4A17 PHE 47 HA -0.03 0.20 0.92 -0.75 4.62 4.96 2kj4A17 PHE 47 HB2 -0.03 0.01 0.09 -0.04 3.15 3.18 2kj4A17 PHE 47 HB3 -0.03 -0.04 0.05 -0.04 3.06 3.00 2kj4A17 PHE 47 HD2 0.05 0.03 -0.09 -0.04 7.28 7.23 2kj4A17 PHE 47 HE2 -0.10 0.02 0.06 -0.04 7.38 7.32 2kj4A17 PHE 47 HZ -0.16 -0.00 -0.00 -0.04 7.32 7.12 2kj4A17 PRO 48 HA -0.02 0.20 0.38 -0.51 4.44 4.50 2kj4A17 PRO 48 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 2kj4A17 PRO 48 HB3 -0.02 0.10 0.04 -0.04 2.02 2.10 2kj4A17 PRO 48 HG2 0.00 -0.10 0.12 -0.04 2.03 2.01 2kj4A17 PRO 48 HG3 -0.01 0.09 0.03 -0.04 2.03 2.09 2kj4A17 PRO 48 HD2 0.05 0.11 0.10 -0.04 3.68 3.89 2kj4A17 PRO 48 HD3 -0.03 0.24 -0.40 -0.04 3.65 3.42 2kj4A17 ASN 49 H 0.01 0.20 0.01 -0.55 8.53 8.20 2kj4A17 ASN 49 HA -0.04 0.12 0.35 -0.75 4.76 4.43 2kj4A17 ASN 49 HB2 -0.03 0.03 0.14 -0.04 2.88 2.98 2kj4A17 ASN 49 HB3 -0.02 -0.02 0.09 -0.04 2.79 2.80 2kj4A17 ASN 49 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.95 2kj4A17 ASN 49 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 2kj4A17 LYS 50 H -0.03 0.10 -0.85 -0.55 8.42 7.09 2kj4A17 LYS 50 HA -0.11 0.25 0.74 -0.75 4.32 4.44 2kj4A17 LYS 50 HB2 -0.09 0.10 -0.05 -0.04 1.87 1.79 2kj4A17 LYS 50 HB3 -0.21 -0.08 0.13 -0.04 1.79 1.59 2kj4A17 LYS 50 HG2 0.03 -0.13 -0.12 -0.04 1.46 1.19 2kj4A17 LYS 50 HG3 -0.11 0.03 0.01 -0.04 1.46 1.35 2kj4A17 LYS 50 HD2 -0.08 0.07 0.10 -0.04 1.69 1.74 2kj4A17 LYS 50 HD3 -0.05 -0.03 -0.36 -0.04 1.68 1.20 2kj4A17 LYS 50 HE2 -0.05 0.21 0.04 -0.04 2.99 3.15 2kj4A17 LYS 50 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.84 2kj4A17 ASN 51 H -0.10 0.28 -0.32 -0.55 8.53 7.84 2kj4A17 ASN 51 HA -0.11 0.05 0.23 -0.75 4.76 4.17 2kj4A17 ASN 51 HB2 -0.14 0.19 -0.21 -0.04 2.88 2.67 2kj4A17 ASN 51 HB3 -0.11 -0.05 0.14 -0.04 2.79 2.73 2kj4A17 ASN 51 HD21 -0.09 -0.01 -0.06 -0.04 7.03 6.82 2kj4A17 ASN 51 HD22 -0.09 -0.07 -0.05 -0.04 7.74 7.49 2kj4A17 LEU 52 H -0.23 0.16 -0.17 -0.55 8.37 7.58 2kj4A17 LEU 52 HA -1.05 0.12 0.47 -0.75 4.35 3.14 2kj4A17 LEU 52 HB2 -0.18 0.03 0.15 -0.04 1.64 1.60 2kj4A17 LEU 52 HB3 -0.24 -0.05 0.01 -0.04 1.64 1.32 2kj4A17 LEU 52 HG -1.90 0.02 -0.05 -0.04 1.64 -0.33 2kj4A17 LEU 52 HD13 -0.53 0.04 -0.17 -0.04 0.93 0.23 2kj4A17 LEU 52 HD23 0.26 0.03 -0.25 -0.04 0.89 0.89 2kj4A17 LYS 53 H -0.16 0.43 0.32 -0.55 8.42 8.46 2kj4A17 LYS 53 HA 0.01 0.11 1.01 -0.75 4.32 4.69 2kj4A17 LYS 53 HB2 0.05 0.08 -0.00 -0.04 1.87 1.95 2kj4A17 LYS 53 HB3 -0.03 -0.10 0.00 -0.04 1.79 1.63 2kj4A17 LYS 53 HG2 -0.04 -0.00 -0.29 -0.04 1.46 1.09 2kj4A17 LYS 53 HG3 -0.08 0.15 -0.66 -0.04 1.46 0.83 2kj4A17 LYS 53 HD2 0.00 0.09 -0.03 -0.04 1.69 1.71 2kj4A17 LYS 53 HD3 0.00 -0.07 -0.05 -0.04 1.68 1.52 2kj4A17 LYS 53 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 2kj4A17 LYS 53 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.83 2kj4A17 LYS 54 H -0.03 0.14 0.14 -0.55 8.42 8.12 2kj4A17 LYS 54 HA -0.09 0.03 0.37 -0.75 4.32 3.87 2kj4A17 LYS 54 HB2 -1.26 0.15 0.05 -0.04 1.87 0.77 2kj4A17 LYS 54 HB3 -0.50 0.03 0.16 -0.04 1.79 1.45 2kj4A17 LYS 54 HG2 -0.33 -0.02 -0.07 -0.04 1.46 1.00 2kj4A17 LYS 54 HG3 -0.66 0.06 -0.02 -0.04 1.46 0.79 2kj4A17 LYS 54 HD2 -0.15 0.01 0.04 -0.04 1.69 1.55 2kj4A17 LYS 54 HD3 -0.11 -0.03 0.09 -0.04 1.68 1.59 2kj4A17 LYS 54 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2kj4A17 LYS 54 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 2kj4A17 ASN 55 H -0.33 0.17 0.15 -0.55 8.53 7.98 2kj4A17 ASN 55 HA -0.16 0.17 0.59 -0.75 4.76 4.60 2kj4A17 ASN 55 HB2 -0.07 0.15 -0.47 -0.04 2.88 2.45 2kj4A17 ASN 55 HB3 -0.06 -0.12 -0.29 -0.04 2.79 2.28 2kj4A17 ASN 55 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 2kj4A17 ASN 55 HD22 -0.07 -0.14 -0.07 -0.04 7.74 7.42 2kj4A17 TYR 56 H 0.22 0.48 0.13 -0.55 8.29 8.57 2kj4A17 TYR 56 HA 0.11 0.14 0.65 -0.75 4.56 4.71 2kj4A17 TYR 56 HB2 0.15 0.11 0.12 -0.04 3.06 3.40 2kj4A17 TYR 56 HB3 0.10 0.24 -0.02 -0.04 2.98 3.26 2kj4A17 TYR 56 HD2 0.04 0.08 -0.25 -0.04 7.15 6.98 2kj4A17 TYR 56 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.76 2kj4A17 CYS 57 H 0.26 0.76 0.29 -0.55 8.50 9.26 2kj4A17 CYS 57 HA 0.13 0.05 0.38 -0.75 4.58 4.39 2kj4A17 CYS 57 HB2 0.14 -0.06 0.01 -0.04 2.97 3.03 2kj4A17 CYS 57 HB3 0.04 -0.05 -0.17 -0.04 2.97 2.75 2kj4A17 ARG 58 H 0.03 0.40 0.44 -0.55 8.46 8.78 2kj4A17 ARG 58 HA 0.01 0.28 0.92 -0.75 4.34 4.79 2kj4A17 ARG 58 HB2 -0.52 -0.11 0.06 -0.04 1.90 1.28 2kj4A17 ARG 58 HB3 -0.45 0.06 0.03 -0.04 1.80 1.40 2kj4A17 ARG 58 HG2 0.19 0.26 -0.24 -0.04 1.67 1.84 2kj4A17 ARG 58 HG3 -0.46 -0.03 -0.07 -0.04 1.67 1.07 2kj4A17 ARG 58 HD2 -0.11 -0.02 0.09 -0.04 3.22 3.14 2kj4A17 ARG 58 HD3 0.08 0.21 0.09 -0.04 3.22 3.56 2kj4A17 ASN 59 H -0.20 0.40 0.03 -0.55 8.53 8.21 2kj4A17 ASN 59 HA -0.34 0.07 0.73 -0.75 4.76 4.47 2kj4A17 ASN 59 HB2 -0.05 0.06 -0.19 -0.04 2.88 2.65 2kj4A17 ASN 59 HB3 -0.05 -0.04 -0.47 -0.04 2.79 2.20 2kj4A17 ASN 59 HD21 0.05 0.45 -0.23 -0.04 7.03 7.26 2kj4A17 ASN 59 HD22 0.07 0.17 -0.31 -0.04 7.74 7.62 2kj4A17 PRO 60 HA -0.18 0.21 0.72 -0.51 4.44 4.68 2kj4A17 PRO 60 HB2 -0.18 0.02 -0.07 -0.04 2.28 2.01 2kj4A17 PRO 60 HB3 -0.42 0.14 0.02 -0.04 2.02 1.71 2kj4A17 PRO 60 HG2 -0.12 -0.00 0.00 -0.04 2.03 1.86 2kj4A17 PRO 60 HG3 -0.80 0.10 -0.04 -0.04 2.03 1.25 2kj4A17 PRO 60 HD2 -0.32 -0.00 0.10 -0.04 3.68 3.42 2kj4A17 PRO 60 HD3 -0.77 0.22 -0.33 -0.04 3.65 2.72 2kj4A17 ASP 61 H 0.05 0.10 -0.00 -0.55 8.40 8.00 2kj4A17 ASP 61 HA 0.04 0.14 0.33 -0.75 4.63 4.39 2kj4A17 ASP 61 HB2 0.06 0.06 -0.07 -0.04 2.71 2.71 2kj4A17 ASP 61 HB3 0.26 0.02 -0.01 -0.04 2.70 2.94 2kj4A17 ARG 62 H 0.06 -0.09 -0.29 -0.55 8.46 7.59 2kj4A17 ARG 62 HA 0.04 0.05 0.25 -0.75 4.34 3.93 2kj4A17 ARG 62 HB2 0.01 0.20 0.19 -0.04 1.90 2.26 2kj4A17 ARG 62 HB3 0.02 -0.01 0.15 -0.04 1.80 1.92 2kj4A17 ARG 62 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.54 2kj4A17 ARG 62 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.54 2kj4A17 ARG 62 HD2 -0.02 0.06 -0.24 -0.04 3.22 2.98 2kj4A17 ARG 62 HD3 -0.01 -0.13 -0.94 -0.04 3.22 2.10 2kj4A17 ASP 63 H 0.11 -0.08 -0.09 -0.55 8.40 7.80 2kj4A17 ASP 63 HA 0.03 0.22 0.66 -0.75 4.63 4.79 2kj4A17 ASP 63 HB2 -0.14 0.01 0.03 -0.04 2.71 2.58 2kj4A17 ASP 63 HB3 0.11 0.12 0.02 -0.04 2.70 2.91 2kj4A17 LEU 64 H 0.18 0.08 0.11 -0.55 8.37 8.19 2kj4A17 LEU 64 HA 0.08 0.15 0.46 -0.75 4.35 4.28 2kj4A17 LEU 64 HB2 0.17 -0.03 0.14 -0.04 1.64 1.87 2kj4A17 LEU 64 HB3 0.08 0.03 0.05 -0.04 1.64 1.76 2kj4A17 LEU 64 HG 0.06 0.04 -0.01 -0.04 1.64 1.69 2kj4A17 LEU 64 HD13 0.11 -0.02 0.02 -0.04 0.93 0.99 2kj4A17 LEU 64 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 2kj4A17 ARG 65 H 0.31 0.01 0.02 -0.55 8.46 8.25 2kj4A17 ARG 65 HA 0.12 0.37 0.94 -0.75 4.34 5.01 2kj4A17 ARG 65 HB2 0.11 0.02 -0.16 -0.04 1.90 1.83 2kj4A17 ARG 65 HB3 0.31 -0.14 0.05 -0.04 1.80 1.98 2kj4A17 ARG 65 HG2 0.24 0.23 -0.00 -0.04 1.67 2.09 2kj4A17 ARG 65 HG3 0.08 0.02 0.12 -0.04 1.67 1.84 2kj4A17 ARG 65 HD2 0.05 0.00 0.12 -0.04 3.22 3.35 2kj4A17 ARG 65 HD3 0.03 -0.02 0.02 -0.04 3.22 3.20 2kj4A17 PRO 66 HA -0.07 0.11 0.41 -0.51 4.44 4.38 2kj4A17 PRO 66 HB2 -0.06 -0.05 -0.10 -0.04 2.28 2.04 2kj4A17 PRO 66 HB3 -0.07 0.10 -0.25 -0.04 2.02 1.76 2kj4A17 PRO 66 HG2 -0.10 -0.07 0.04 -0.04 2.03 1.85 2kj4A17 PRO 66 HG3 -0.02 0.04 -0.00 -0.04 2.03 2.01 2kj4A17 PRO 66 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 2kj4A17 PRO 66 HD3 0.05 0.61 0.27 -0.04 3.65 4.54 2kj4A17 TRP 67 H -0.36 0.74 0.42 -0.55 7.97 8.22 2kj4A17 TRP 67 HA 0.04 -0.09 0.90 -0.75 4.62 4.73 2kj4A17 TRP 67 HB2 -0.01 0.09 0.04 -0.04 3.23 3.31 2kj4A17 TRP 67 HB3 -0.22 0.02 -0.18 -0.04 3.23 2.81 2kj4A17 TRP 67 HD1 -0.25 0.19 0.03 -0.04 7.22 7.15 2kj4A17 TRP 67 HE1 -0.34 -0.20 -0.00 -0.04 10.20 9.61 2kj4A17 TRP 67 HE3 -0.46 0.06 -0.33 -0.04 7.59 6.82 2kj4A17 TRP 67 HZ2 -0.61 -0.07 -0.05 -0.04 7.44 6.67 2kj4A17 TRP 67 HZ3 -2.37 0.03 -0.19 -0.04 7.13 4.56 2kj4A17 TRP 67 HH2 -1.08 0.01 -0.09 -0.04 7.19 5.99 2kj4A17 CYS 68 H 0.41 0.69 0.34 -0.55 8.50 9.38 2kj4A17 CYS 68 HA -0.48 0.14 0.59 -0.75 4.58 4.07 2kj4A17 CYS 68 HB2 0.00 -0.08 -0.50 -0.04 2.97 2.35 2kj4A17 CYS 68 HB3 -0.04 0.02 -0.17 -0.04 2.97 2.74 2kj4A17 PHE 69 H -0.51 0.23 0.15 -0.55 8.34 7.65 2kj4A17 PHE 69 HA 0.20 0.08 0.86 -0.75 4.62 5.01 2kj4A17 PHE 69 HB2 -0.50 0.06 0.08 -0.04 3.15 2.75 2kj4A17 PHE 69 HB3 -0.03 0.22 0.02 -0.04 3.06 3.23 2kj4A17 PHE 69 HD2 -0.41 0.25 0.08 -0.04 7.28 7.15 2kj4A17 PHE 69 HE2 0.25 -0.03 -0.04 -0.04 7.38 7.53 2kj4A17 PHE 69 HZ 0.40 -0.09 -0.06 -0.04 7.32 7.53 2kj4A17 THR 70 H 0.32 0.42 0.06 -0.55 8.28 8.53 2kj4A17 THR 70 HA 0.04 0.14 0.68 -0.75 4.39 4.49 2kj4A17 THR 70 HB -0.08 -0.19 -0.05 -0.04 4.32 3.96 2kj4A17 THR 70 HG23 0.01 -0.03 -0.22 -0.04 1.22 0.95 2kj4A17 THR 71 H -0.01 0.44 0.19 -0.55 8.28 8.35 2kj4A17 THR 71 HA 0.01 0.15 0.59 -0.75 4.39 4.38 2kj4A17 THR 71 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 2kj4A17 THR 71 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 2kj4A17 ASP 72 H -0.11 -0.06 -0.28 -0.55 8.40 7.42 2kj4A17 ASP 72 HA -0.08 0.14 0.52 -0.75 4.63 4.46 2kj4A17 ASP 72 HB2 -0.06 0.01 0.06 -0.04 2.71 2.68 2kj4A17 ASP 72 HB3 -0.11 -0.02 0.05 -0.04 2.70 2.59 2kj4A17 PRO 73 HA -0.11 0.18 0.39 -0.51 4.44 4.39 2kj4A17 PRO 73 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 2kj4A17 PRO 73 HB3 0.05 0.07 0.06 -0.04 2.02 2.16 2kj4A17 PRO 73 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 2kj4A17 PRO 73 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 2kj4A17 PRO 73 HD2 -0.05 -0.02 0.21 -0.04 3.68 3.78 2kj4A17 PRO 73 HD3 -0.05 0.19 0.28 -0.04 3.65 4.04 2kj4A17 ASN 74 H -0.07 0.01 -0.14 -0.55 8.53 7.79 2kj4A17 ASN 74 HA 0.01 0.12 0.37 -0.75 4.76 4.50 2kj4A17 ASN 74 HB2 -0.02 0.01 0.05 -0.04 2.88 2.88 2kj4A17 ASN 74 HB3 -0.04 -0.06 0.06 -0.04 2.79 2.71 2kj4A17 ASN 74 HD21 -0.04 -0.03 -0.20 -0.04 7.03 6.72 2kj4A17 ASN 74 HD22 -0.03 -0.01 -0.10 -0.04 7.74 7.56 2kj4A17 LYS 75 H -0.10 -0.07 -0.29 -0.55 8.42 7.41 2kj4A17 LYS 75 HA -0.06 0.07 0.62 -0.75 4.32 4.19 2kj4A17 LYS 75 HB2 -0.07 -0.08 0.01 -0.04 1.87 1.69 2kj4A17 LYS 75 HB3 -0.07 0.04 -0.13 -0.04 1.79 1.59 2kj4A17 LYS 75 HG2 -0.06 -0.07 -0.09 -0.04 1.46 1.19 2kj4A17 LYS 75 HG3 -0.11 0.12 -0.04 -0.04 1.46 1.38 2kj4A17 LYS 75 HD2 -0.11 0.04 0.05 -0.04 1.69 1.63 2kj4A17 LYS 75 HD3 -0.08 -0.04 -0.02 -0.04 1.68 1.51 2kj4A17 LYS 75 HE2 -0.12 -0.01 0.03 -0.04 2.99 2.85 2kj4A17 LYS 75 HE3 -0.10 -0.07 0.03 -0.04 2.99 2.81 2kj4A17 ARG 76 H -0.06 0.08 0.19 -0.55 8.46 8.12 2kj4A17 ARG 76 HA 0.49 0.30 0.79 -0.75 4.34 5.15 2kj4A17 ARG 76 HB2 0.12 0.03 0.12 -0.04 1.90 2.13 2kj4A17 ARG 76 HB3 0.06 -0.08 0.16 -0.04 1.80 1.89 2kj4A17 ARG 76 HG2 0.34 -0.05 0.01 -0.04 1.67 1.92 2kj4A17 ARG 76 HG3 0.57 -0.01 -0.06 -0.04 1.67 2.13 2kj4A17 ARG 76 HD2 0.27 0.14 0.11 -0.04 3.22 3.69 2kj4A17 ARG 76 HD3 0.19 -0.01 0.01 -0.04 3.22 3.38 2kj4A17 TRP 77 H -0.20 0.18 0.23 -0.55 7.97 7.63 2kj4A17 TRP 77 HA 0.05 0.07 0.67 -0.75 4.62 4.66 2kj4A17 TRP 77 HB2 -0.29 0.06 0.03 -0.04 3.23 2.99 2kj4A17 TRP 77 HB3 -0.36 0.12 -0.12 -0.04 3.23 2.83 2kj4A17 TRP 77 HD1 -0.09 0.03 -0.18 -0.04 7.22 6.93 2kj4A17 TRP 77 HE1 -0.21 0.02 -0.05 -0.04 10.20 9.92 2kj4A17 TRP 77 HE3 -0.48 0.05 -0.35 -0.04 7.59 6.76 2kj4A17 TRP 77 HZ2 -0.27 0.01 -0.04 -0.04 7.44 7.10 2kj4A17 TRP 77 HZ3 -1.35 -0.01 -0.12 -0.04 7.13 5.61 2kj4A17 TRP 77 HH2 -0.37 -0.01 -0.04 -0.04 7.19 6.73 2kj4A17 GLU 78 H 0.34 0.77 0.31 -0.55 8.60 9.47 2kj4A17 GLU 78 HA -0.09 0.10 0.74 -0.75 4.29 4.29 2kj4A17 GLU 78 HB2 0.08 0.04 -0.09 -0.04 2.09 2.08 2kj4A17 GLU 78 HB3 0.09 0.01 0.02 -0.04 1.99 2.07 2kj4A17 GLU 78 HG2 -0.06 0.14 -0.18 -0.04 2.34 2.19 2kj4A17 GLU 78 HG3 -0.00 -0.08 -0.06 -0.04 2.34 2.16 2kj4A17 TYR 79 H 0.26 0.11 0.17 -0.55 8.29 8.28 2kj4A17 TYR 79 HA 0.39 0.17 0.71 -0.75 4.56 5.07 2kj4A17 TYR 79 HB2 0.08 -0.09 0.12 -0.04 3.06 3.13 2kj4A17 TYR 79 HB3 0.12 0.13 -0.08 -0.04 2.98 3.12 2kj4A17 TYR 79 HD2 0.11 0.08 0.02 -0.04 7.15 7.32 2kj4A17 TYR 79 HE2 0.13 -0.06 0.05 -0.04 6.85 6.93 2kj4A17 CYS 80 H 0.32 0.77 0.43 -0.55 8.50 9.47 2kj4A17 CYS 80 HA 0.11 -0.02 0.93 -0.75 4.58 4.85 2kj4A17 CYS 80 HB2 0.09 0.10 -0.30 -0.04 2.97 2.82 2kj4A17 CYS 80 HB3 0.03 0.04 -0.19 -0.04 2.97 2.80 2kj4A17 ASP 81 H 0.05 0.18 -0.12 -0.55 8.40 7.96 2kj4A17 ASP 81 HA 0.03 0.21 0.87 -0.75 4.63 4.99 2kj4A17 ASP 81 HB2 0.03 -0.06 -0.02 -0.04 2.71 2.62 2kj4A17 ASP 81 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 2kj4A17 ILE 82 H -0.03 0.35 0.02 -0.55 8.25 8.03 2kj4A17 ILE 82 HA -0.06 0.18 0.74 -0.75 4.18 4.29 2kj4A17 ILE 82 HB -0.23 0.00 -0.00 -0.04 1.89 1.62 2kj4A17 ILE 82 HG12 -0.16 0.00 -0.22 -0.04 1.49 1.07 2kj4A17 ILE 82 HG13 -0.11 -0.02 -0.45 -0.04 1.21 0.58 2kj4A17 ILE 82 HG23 -0.39 0.01 -0.08 -0.04 0.93 0.43 2kj4A17 ILE 82 HD13 -0.64 -0.00 -0.13 -0.04 0.88 0.07 2kj4A17 PRO 83 HA -0.01 0.00 0.49 -0.51 4.44 4.41 2kj4A17 PRO 83 HB2 -0.00 -0.10 0.18 -0.04 2.28 2.32 2kj4A17 PRO 83 HB3 0.00 0.11 0.17 -0.04 2.02 2.25 2kj4A17 PRO 83 HG2 0.01 0.11 0.11 -0.04 2.03 2.22 2kj4A17 PRO 83 HG3 -0.00 0.01 0.13 -0.04 2.03 2.12 2kj4A17 PRO 83 HD2 -0.03 0.06 0.21 -0.04 3.68 3.88 2kj4A17 PRO 83 HD3 -0.02 0.21 0.14 -0.04 3.65 3.93 2kj4A17 ARG 84 H -0.01 0.13 0.24 -0.55 8.46 8.27 2kj4A17 ARG 84 HA -0.02 0.14 0.85 -0.75 4.34 4.56 2kj4A17 ARG 84 HB2 -0.01 0.08 0.05 -0.04 1.90 1.99 2kj4A17 ARG 84 HB3 -0.01 0.11 0.06 -0.04 1.80 1.91 2kj4A17 ARG 84 HG2 -0.01 -0.07 0.17 -0.04 1.67 1.73 2kj4A17 ARG 84 HG3 -0.01 -0.05 -0.14 -0.04 1.67 1.44 2kj4A17 ARG 84 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2kj4A17 ARG 84 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 2kj4A17 CYS 85 H -0.01 0.40 0.31 -0.55 8.50 8.65 2kj4A17 CYS 85 HA -0.01 0.23 0.93 -0.75 4.58 4.97 2kj4A17 CYS 85 HB2 -0.01 0.27 0.07 -0.04 2.97 3.26 2kj4A17 CYS 85 HB3 -0.05 -0.26 0.02 -0.04 2.97 2.64 2kj4A17 ALA 86 H -0.02 0.22 0.07 -0.55 8.40 8.13 2kj4A17 ALA 86 HA -0.02 0.24 0.80 -0.75 4.34 4.61 2kj4A17 ALA 86 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2kj4A17 ALA 87 H -0.05 0.00 -0.57 -0.55 8.40 7.23 2kj4A17 ALA 87 HA -0.04 0.27 0.60 -0.75 4.34 4.41 2kj4A17 ALA 87 HB3 -0.06 0.02 -0.01 -0.04 1.41 1.32