============================================================================= 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 -1.049 28.007 -14.733 -99.200 -91.000 PHE 4 1.000 -3.816 15.499 -13.270 -99.200 -91.000 HIS 10 0.900 -8.887 15.025 4.189 -99.200 -91.000 TYR 16 0.840 -4.721 9.166 -3.674 -99.200 -91.000 TRP 32 1.040 -4.152 -1.949 -3.351 -99.200 -91.000 TRP6 32 1.020 -2.234 -1.831 -1.984 -99.200 -91.000 HIS 38 0.900 6.449 -8.637 -5.238 -99.200 -91.000 HIS 40 0.900 -1.461 -8.317 -1.974 -99.200 -91.000 TYR 42 0.840 -1.439 -5.241 3.221 -99.200 -91.000 PHE 47 1.000 -7.038 -6.289 5.908 -99.200 -91.000 TYR 56 0.840 -7.163 2.749 -9.351 -99.200 -91.000 TRP 67 1.040 1.994 1.192 1.679 -99.200 -91.000 TRP6 67 1.020 2.105 -1.082 1.098 -99.200 -91.000 PHE 69 1.000 1.956 -5.522 -1.451 -99.200 -91.000 TRP 77 1.040 6.719 -2.157 0.987 -99.200 -91.000 TRP6 77 1.020 6.711 0.048 1.820 -99.200 -91.000 TYR 79 0.840 6.813 5.377 1.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj4A4 TYR 1 HA 0.01 -0.00 0.17 -0.75 4.56 3.98 2kj4A4 TYR 1 HB2 0.01 0.01 0.03 -0.04 3.06 3.08 2kj4A4 TYR 1 HB3 0.02 -0.17 0.06 -0.04 2.98 2.85 2kj4A4 TYR 1 HD2 0.02 -0.06 -0.27 -0.04 7.15 6.80 2kj4A4 TYR 1 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 2kj4A4 VAL 2 H 0.23 0.08 0.02 -0.55 8.24 8.02 2kj4A4 VAL 2 HA 0.16 -0.12 0.35 -0.75 4.13 3.77 2kj4A4 VAL 2 HB 0.08 -0.00 -0.02 -0.04 2.12 2.13 2kj4A4 VAL 2 HG13 0.02 0.01 -0.15 -0.04 0.97 0.82 2kj4A4 VAL 2 HG23 0.09 -0.03 -0.26 -0.04 0.95 0.70 2kj4A4 GLU 3 H 0.23 0.06 0.02 -0.55 8.60 8.37 2kj4A4 GLU 3 HA 0.23 0.13 0.42 -0.75 4.29 4.31 2kj4A4 GLU 3 HB2 0.16 -0.07 0.11 -0.04 2.09 2.26 2kj4A4 GLU 3 HB3 0.17 0.03 0.02 -0.04 1.99 2.16 2kj4A4 GLU 3 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 2kj4A4 GLU 3 HG3 0.24 0.04 -0.00 -0.04 2.34 2.57 2kj4A4 PHE 4 H 0.24 0.07 -0.08 -0.55 8.34 8.01 2kj4A4 PHE 4 HA 0.04 0.14 0.75 -0.75 4.62 4.78 2kj4A4 PHE 4 HB2 0.03 -0.02 0.07 -0.04 3.15 3.20 2kj4A4 PHE 4 HB3 0.04 0.04 0.21 -0.04 3.06 3.30 2kj4A4 PHE 4 HD2 0.03 0.05 0.02 -0.04 7.28 7.34 2kj4A4 PHE 4 HE2 0.03 0.04 -0.05 -0.04 7.38 7.35 2kj4A4 PHE 4 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 2kj4A4 SER 5 H -0.11 0.36 0.06 -0.55 8.46 8.22 2kj4A4 SER 5 HA -0.03 0.14 0.48 -0.75 4.49 4.33 2kj4A4 SER 5 HB2 -0.06 -0.05 0.12 -0.04 3.95 3.93 2kj4A4 SER 5 HB3 -0.03 0.19 0.02 -0.04 3.93 4.06 2kj4A4 GLU 6 H -0.73 -0.01 -0.69 -0.55 8.60 6.63 2kj4A4 GLU 6 HA -0.23 0.10 0.52 -0.75 4.29 3.92 2kj4A4 GLU 6 HB2 -1.99 -0.00 0.01 -0.04 2.09 0.06 2kj4A4 GLU 6 HB3 -0.39 -0.02 0.01 -0.04 1.99 1.54 2kj4A4 GLU 6 HG2 -0.45 -0.04 -0.07 -0.04 2.34 1.73 2kj4A4 GLU 6 HG3 -0.41 0.01 -0.00 -0.04 2.34 1.90 2kj4A4 GLU 7 H -0.05 0.08 0.10 -0.55 8.60 8.18 2kj4A4 GLU 7 HA 0.17 -0.03 0.41 -0.75 4.29 4.09 2kj4A4 GLU 7 HB2 0.22 0.22 0.08 -0.04 2.09 2.57 2kj4A4 GLU 7 HB3 0.30 -0.02 0.06 -0.04 1.99 2.28 2kj4A4 GLU 7 HG2 0.10 -0.04 0.06 -0.04 2.34 2.42 2kj4A4 GLU 7 HG3 0.11 -0.06 -0.23 -0.04 2.34 2.12 2kj4A4 CYS 8 H 0.17 0.15 0.12 -0.55 8.50 8.39 2kj4A4 CYS 8 HA 0.06 0.30 0.44 -0.75 4.58 4.62 2kj4A4 CYS 8 HB2 0.05 -0.11 -0.38 -0.04 2.97 2.49 2kj4A4 CYS 8 HB3 0.04 0.14 -0.31 -0.04 2.97 2.80 2kj4A4 MET 9 H 0.03 0.85 0.30 -0.55 8.47 9.10 2kj4A4 MET 9 HA 0.20 0.02 0.62 -0.75 4.52 4.60 2kj4A4 MET 9 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 2kj4A4 MET 9 HB3 0.04 -0.11 -0.06 -0.04 2.03 1.86 2kj4A4 MET 9 HG2 -0.29 -0.07 -0.07 -0.04 2.63 2.16 2kj4A4 MET 9 HG3 -0.14 0.19 -0.06 -0.04 2.56 2.51 2kj4A4 MET 9 HE3 0.00 0.07 -0.05 -0.04 2.10 2.08 2kj4A4 HIS 10 H 0.23 0.13 0.10 -0.55 8.41 8.32 2kj4A4 HIS 10 HA 0.03 0.25 0.36 -0.75 4.63 4.51 2kj4A4 HIS 10 HB2 0.04 0.05 0.04 -0.04 3.26 3.34 2kj4A4 HIS 10 HB3 0.04 -0.13 0.03 -0.04 3.20 3.10 2kj4A4 HIS 10 HD2 0.01 -0.11 -0.11 -0.04 6.97 6.72 2kj4A4 HIS 10 HE1 0.00 -0.01 0.07 -0.04 7.75 7.77 2kj4A4 GLY 11 H 0.09 -0.09 -0.29 -0.55 8.43 7.59 2kj4A4 GLY 11 HA2 -0.06 0.26 0.53 -0.51 4.01 4.23 2kj4A4 GLY 11 HA3 -0.02 -0.07 0.37 -0.51 4.01 3.78 2kj4A4 SER 12 H 0.03 0.15 0.14 -0.55 8.46 8.23 2kj4A4 SER 12 HA 0.04 0.34 0.57 -0.75 4.49 4.69 2kj4A4 SER 12 HB2 0.03 -0.13 0.06 -0.04 3.95 3.86 2kj4A4 SER 12 HB3 0.05 0.19 0.06 -0.04 3.93 4.18 2kj4A4 GLY 13 H 0.07 -0.11 -0.36 -0.55 8.43 7.48 2kj4A4 GLY 13 HA2 0.12 -0.08 0.18 -0.51 4.01 3.72 2kj4A4 GLY 13 HA3 0.06 0.30 0.51 -0.51 4.01 4.38 2kj4A4 GLU 14 H 0.05 0.02 -0.13 -0.55 8.60 7.99 2kj4A4 GLU 14 HA -0.03 0.29 0.66 -0.75 4.29 4.45 2kj4A4 GLU 14 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 2kj4A4 GLU 14 HB3 0.00 -0.10 0.06 -0.04 1.99 1.91 2kj4A4 GLU 14 HG2 -0.06 0.01 0.05 -0.04 2.34 2.30 2kj4A4 GLU 14 HG3 -0.10 0.32 0.25 -0.04 2.34 2.77 2kj4A4 ASN 15 H 0.08 -0.13 -0.20 -0.55 8.53 7.73 2kj4A4 ASN 15 HA -0.01 0.28 0.55 -0.75 4.76 4.82 2kj4A4 ASN 15 HB2 0.03 0.03 0.02 -0.04 2.88 2.91 2kj4A4 ASN 15 HB3 0.12 -0.13 0.02 -0.04 2.79 2.76 2kj4A4 ASN 15 HD21 -0.06 0.11 0.05 -0.04 7.03 7.09 2kj4A4 ASN 15 HD22 -0.11 -0.01 0.04 -0.04 7.74 7.62 2kj4A4 TYR 16 H 0.13 0.36 -0.89 -0.55 8.29 7.35 2kj4A4 TYR 16 HA 0.02 0.08 0.90 -0.75 4.56 4.79 2kj4A4 TYR 16 HB2 0.04 -0.22 0.06 -0.04 3.06 2.90 2kj4A4 TYR 16 HB3 0.02 0.28 0.19 -0.04 2.98 3.43 2kj4A4 TYR 16 HD2 0.04 0.25 -0.05 -0.04 7.15 7.35 2kj4A4 TYR 16 HE2 0.05 -0.03 -0.08 -0.04 6.85 6.74 2kj4A4 ASP 17 H -0.42 0.16 -0.02 -0.55 8.40 7.57 2kj4A4 ASP 17 HA -0.22 0.28 0.80 -0.75 4.63 4.73 2kj4A4 ASP 17 HB2 -0.11 0.08 -0.18 -0.04 2.71 2.46 2kj4A4 ASP 17 HB3 -0.15 -0.06 0.16 -0.04 2.70 2.61 2kj4A4 GLY 18 H -0.80 0.28 -0.05 -0.55 8.43 7.32 2kj4A4 GLY 18 HA2 -0.34 0.20 0.92 -0.51 4.01 4.29 2kj4A4 GLY 18 HA3 -0.48 -0.03 0.34 -0.51 4.01 3.33 2kj4A4 LYS 19 H -0.16 0.13 0.12 -0.55 8.42 7.96 2kj4A4 LYS 19 HA -1.43 0.23 0.66 -0.75 4.32 3.02 2kj4A4 LYS 19 HB2 -0.14 -0.02 0.06 -0.04 1.87 1.74 2kj4A4 LYS 19 HB3 -0.26 0.01 0.14 -0.04 1.79 1.64 2kj4A4 LYS 19 HG2 -0.22 -0.02 -0.14 -0.04 1.46 1.03 2kj4A4 LYS 19 HG3 -0.10 0.00 -0.01 -0.04 1.46 1.31 2kj4A4 LYS 19 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 2kj4A4 LYS 19 HD3 -0.53 0.08 -0.09 -0.04 1.68 1.10 2kj4A4 LYS 19 HE2 -0.02 0.04 -0.09 -0.04 2.99 2.88 2kj4A4 LYS 19 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 2kj4A4 ILE 20 H 0.00 0.01 -0.30 -0.55 8.25 7.41 2kj4A4 ILE 20 HA 0.06 0.08 0.56 -0.75 4.18 4.13 2kj4A4 ILE 20 HB 0.18 -0.00 0.07 -0.04 1.89 2.09 2kj4A4 ILE 20 HG12 0.11 -0.11 0.01 -0.04 1.49 1.46 2kj4A4 ILE 20 HG13 0.09 -0.01 0.10 -0.04 1.21 1.34 2kj4A4 ILE 20 HG23 0.26 -0.01 -0.05 -0.04 0.93 1.09 2kj4A4 ILE 20 HD13 0.08 0.03 -0.05 -0.04 0.88 0.90 2kj4A4 SER 21 H 0.11 0.12 0.21 -0.55 8.46 8.35 2kj4A4 SER 21 HA 0.21 0.42 0.96 -0.75 4.49 5.33 2kj4A4 SER 21 HB2 0.13 0.00 0.19 -0.04 3.95 4.23 2kj4A4 SER 21 HB3 0.34 0.03 -0.23 -0.04 3.93 4.03 2kj4A4 LYS 22 H 0.10 0.09 0.08 -0.55 8.42 8.13 2kj4A4 LYS 22 HA 0.07 0.41 1.13 -0.75 4.32 5.18 2kj4A4 LYS 22 HB2 0.05 -0.07 0.03 -0.04 1.87 1.85 2kj4A4 LYS 22 HB3 0.05 -0.03 -0.08 -0.04 1.79 1.68 2kj4A4 LYS 22 HG2 0.04 0.09 -0.29 -0.04 1.46 1.26 2kj4A4 LYS 22 HG3 0.05 -0.15 -0.32 -0.04 1.46 1.01 2kj4A4 LYS 22 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 2kj4A4 LYS 22 HD3 0.03 0.12 -0.06 -0.04 1.68 1.73 2kj4A4 LYS 22 HE2 0.03 0.03 -0.07 -0.04 2.99 2.93 2kj4A4 LYS 22 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 2kj4A4 THR 23 H 0.07 0.43 0.16 -0.55 8.28 8.39 2kj4A4 THR 23 HA 0.12 0.20 0.28 -0.75 4.39 4.24 2kj4A4 THR 23 HB 0.11 0.05 0.12 -0.04 4.32 4.56 2kj4A4 THR 23 HG23 0.10 0.07 -0.28 -0.04 1.22 1.07 2kj4A4 MET 24 H 0.13 0.80 0.31 -0.55 8.47 9.16 2kj4A4 MET 24 HA 0.06 0.15 0.58 -0.75 4.52 4.55 2kj4A4 MET 24 HB2 0.05 0.05 0.04 -0.04 2.15 2.25 2kj4A4 MET 24 HB3 0.10 -0.02 -0.15 -0.04 2.03 1.92 2kj4A4 MET 24 HG2 0.10 -0.00 -0.05 -0.04 2.63 2.64 2kj4A4 MET 24 HG3 0.14 0.11 0.13 -0.04 2.56 2.90 2kj4A4 MET 24 HE3 0.00 0.02 -0.10 -0.04 2.10 1.98 2kj4A4 SER 25 H 0.06 0.01 -0.20 -0.55 8.46 7.78 2kj4A4 SER 25 HA 0.02 0.24 0.68 -0.75 4.49 4.67 2kj4A4 SER 25 HB2 0.02 0.05 0.06 -0.04 3.95 4.03 2kj4A4 SER 25 HB3 0.01 0.04 0.03 -0.04 3.93 3.98 2kj4A4 GLY 26 H 0.05 0.27 -0.63 -0.55 8.43 7.57 2kj4A4 GLY 26 HA2 0.04 0.12 0.22 -0.51 4.01 3.88 2kj4A4 GLY 26 HA3 0.02 0.12 0.44 -0.51 4.01 4.08 2kj4A4 LEU 27 H 0.04 -0.14 -0.19 -0.55 8.37 7.54 2kj4A4 LEU 27 HA 0.03 0.20 0.59 -0.75 4.35 4.41 2kj4A4 LEU 27 HB2 0.05 -0.10 -0.05 -0.04 1.64 1.50 2kj4A4 LEU 27 HB3 0.04 0.04 0.04 -0.04 1.64 1.72 2kj4A4 LEU 27 HG 0.03 -0.01 -0.20 -0.04 1.64 1.42 2kj4A4 LEU 27 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2kj4A4 LEU 27 HD23 0.02 0.03 -0.05 -0.04 0.89 0.86 2kj4A4 GLU 28 H 0.04 0.10 0.17 -0.55 8.60 8.36 2kj4A4 GLU 28 HA 0.04 0.29 0.87 -0.75 4.29 4.74 2kj4A4 GLU 28 HB2 0.03 -0.01 0.09 -0.04 2.09 2.15 2kj4A4 GLU 28 HB3 0.03 -0.07 0.14 -0.04 1.99 2.04 2kj4A4 GLU 28 HG2 0.02 0.24 -0.05 -0.04 2.34 2.51 2kj4A4 GLU 28 HG3 0.04 0.06 0.15 -0.04 2.34 2.54 2kj4A4 CYS 29 H 0.04 0.75 0.37 -0.55 8.50 9.11 2kj4A4 CYS 29 HA 0.01 0.20 0.74 -0.75 4.58 4.77 2kj4A4 CYS 29 HB2 0.01 -0.16 -0.15 -0.04 2.97 2.63 2kj4A4 CYS 29 HB3 -0.00 0.23 0.12 -0.04 2.97 3.27 2kj4A4 GLN 30 H -0.07 0.72 0.18 -0.55 8.47 8.76 2kj4A4 GLN 30 HA -0.06 0.05 0.68 -0.75 4.36 4.27 2kj4A4 GLN 30 HB2 0.04 -0.02 -0.27 -0.04 2.15 1.86 2kj4A4 GLN 30 HB3 0.02 -0.04 -0.16 -0.04 2.02 1.79 2kj4A4 GLN 30 HG2 -0.09 0.21 -0.39 -0.04 2.40 2.09 2kj4A4 GLN 30 HG3 -0.05 0.06 -0.01 -0.04 2.39 2.35 2kj4A4 GLN 30 HE21 -0.23 0.28 -0.30 -0.04 6.97 6.68 2kj4A4 GLN 30 HE22 -0.32 0.65 -0.22 -0.04 7.69 7.76 2kj4A4 ALA 31 H -0.09 0.11 0.11 -0.55 8.40 7.98 2kj4A4 ALA 31 HA -0.20 0.19 0.15 -0.75 4.34 3.72 2kj4A4 ALA 31 HB3 -0.04 -0.03 0.02 -0.04 1.41 1.31 2kj4A4 TRP 32 H -0.06 0.83 0.31 -0.55 7.97 8.50 2kj4A4 TRP 32 HA 0.17 0.10 0.39 -0.75 4.62 4.53 2kj4A4 TRP 32 HB2 0.01 -0.06 -0.12 -0.04 3.23 3.02 2kj4A4 TRP 32 HB3 0.02 0.02 0.02 -0.04 3.23 3.26 2kj4A4 TRP 32 HD1 -0.05 0.03 -0.42 -0.04 7.22 6.74 2kj4A4 TRP 32 HE1 -0.03 0.70 0.08 -0.04 10.20 10.90 2kj4A4 TRP 32 HE3 0.05 0.02 0.03 -0.04 7.59 7.65 2kj4A4 TRP 32 HZ2 -0.34 -0.05 0.23 -0.04 7.44 7.24 2kj4A4 TRP 32 HZ3 -0.25 -0.05 -0.04 -0.04 7.13 6.74 2kj4A4 TRP 32 HH2 -1.64 -0.03 -0.14 -0.04 7.19 5.34 2kj4A4 ASP 33 H 0.17 -0.00 -0.31 -0.55 8.40 7.72 2kj4A4 ASP 33 HA 0.18 0.19 0.71 -0.75 4.63 4.95 2kj4A4 ASP 33 HB2 0.06 -0.01 0.14 -0.04 2.71 2.85 2kj4A4 ASP 33 HB3 0.10 -0.01 0.06 -0.04 2.70 2.81 2kj4A4 SER 34 H 0.07 0.44 -0.53 -0.55 8.46 7.89 2kj4A4 SER 34 HA -0.04 0.08 0.81 -0.75 4.49 4.60 2kj4A4 SER 34 HB2 -0.03 -0.11 0.02 -0.04 3.95 3.78 2kj4A4 SER 34 HB3 -0.06 0.19 0.10 -0.04 3.93 4.13 2kj4A4 GLN 35 H -0.10 0.10 0.11 -0.55 8.47 8.03 2kj4A4 GLN 35 HA -0.43 0.32 0.80 -0.75 4.36 4.30 2kj4A4 GLN 35 HB2 -0.10 -0.03 0.02 -0.04 2.15 2.00 2kj4A4 GLN 35 HB3 -0.14 -0.06 0.14 -0.04 2.02 1.92 2kj4A4 GLN 35 HG2 -0.08 0.02 -0.14 -0.04 2.40 2.16 2kj4A4 GLN 35 HG3 -0.06 -0.04 -0.00 -0.04 2.39 2.25 2kj4A4 GLN 35 HE21 0.02 -0.03 -0.19 -0.04 6.97 6.74 2kj4A4 GLN 35 HE22 0.16 0.08 -0.14 -0.04 7.69 7.74 2kj4A4 SER 36 H -0.12 0.11 -0.29 -0.55 8.46 7.61 2kj4A4 SER 36 HA -0.10 0.23 0.61 -0.75 4.49 4.48 2kj4A4 SER 36 HB2 -0.06 -0.06 0.03 -0.04 3.95 3.83 2kj4A4 SER 36 HB3 -0.06 0.03 0.00 -0.04 3.93 3.86 2kj4A4 PRO 37 HA -0.09 0.02 0.31 -0.51 4.44 4.17 2kj4A4 PRO 37 HB2 -0.23 0.05 -0.15 -0.04 2.28 1.91 2kj4A4 PRO 37 HB3 -0.07 -0.00 0.03 -0.04 2.02 1.94 2kj4A4 PRO 37 HG2 0.15 0.08 0.01 -0.04 2.03 2.23 2kj4A4 PRO 37 HG3 0.06 0.10 -0.08 -0.04 2.03 2.08 2kj4A4 PRO 37 HD2 0.03 0.11 0.35 -0.04 3.68 4.13 2kj4A4 PRO 37 HD3 -0.01 0.06 0.08 -0.04 3.65 3.74 2kj4A4 HIS 38 H 0.03 0.18 -0.16 -0.55 8.41 7.92 2kj4A4 HIS 38 HA -0.05 0.08 0.75 -0.75 4.63 4.66 2kj4A4 HIS 38 HB2 -0.08 -0.01 -0.00 -0.04 3.26 3.13 2kj4A4 HIS 38 HB3 -0.01 0.05 -0.06 -0.04 3.20 3.13 2kj4A4 HIS 38 HD2 0.07 0.05 0.00 -0.04 6.97 7.04 2kj4A4 HIS 38 HE1 0.08 -0.03 -0.36 -0.04 7.75 7.40 2kj4A4 ALA 39 H -0.01 0.08 0.18 -0.55 8.40 8.10 2kj4A4 ALA 39 HA -0.22 0.13 0.62 -0.75 4.34 4.12 2kj4A4 ALA 39 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.43 2kj4A4 HIS 40 H -0.21 0.25 0.21 -0.55 8.41 8.11 2kj4A4 HIS 40 HA -0.06 0.10 0.48 -0.75 4.63 4.40 2kj4A4 HIS 40 HB2 -0.25 -0.17 0.10 -0.04 3.26 2.91 2kj4A4 HIS 40 HB3 -0.58 0.18 -0.16 -0.04 3.20 2.60 2kj4A4 HIS 40 HD2 0.05 -0.18 -0.47 -0.04 6.97 6.33 2kj4A4 HIS 40 HE1 -0.13 0.01 -0.04 -0.04 7.75 7.55 2kj4A4 GLY 41 H 0.10 0.18 0.08 -0.55 8.43 8.24 2kj4A4 GLY 41 HA2 0.20 0.25 0.86 -0.51 4.01 4.81 2kj4A4 GLY 41 HA3 0.23 0.02 0.34 -0.51 4.01 4.09 2kj4A4 TYR 42 H 0.20 0.17 -0.43 -0.55 8.29 7.69 2kj4A4 TYR 42 HA 0.37 0.15 0.83 -0.75 4.56 5.16 2kj4A4 TYR 42 HB2 -0.28 0.07 0.14 -0.04 3.06 2.94 2kj4A4 TYR 42 HB3 -0.03 0.02 0.06 -0.04 2.98 2.99 2kj4A4 TYR 42 HD2 0.20 0.03 -0.29 -0.04 7.15 7.05 2kj4A4 TYR 42 HE2 0.25 0.00 -0.07 -0.04 6.85 6.99 2kj4A4 ILE 43 H 0.28 0.43 -0.10 -0.55 8.25 8.31 2kj4A4 ILE 43 HA 0.17 0.33 0.77 -0.75 4.18 4.69 2kj4A4 ILE 43 HB -0.09 -0.09 0.15 -0.04 1.89 1.81 2kj4A4 ILE 43 HG12 0.14 0.09 -0.21 -0.04 1.49 1.46 2kj4A4 ILE 43 HG13 0.03 -0.01 -0.01 -0.04 1.21 1.18 2kj4A4 ILE 43 HG23 0.01 -0.07 -0.01 -0.04 0.93 0.82 2kj4A4 ILE 43 HD13 0.14 0.05 -0.15 -0.04 0.88 0.88 2kj4A4 PRO 44 HA 0.03 0.12 0.18 -0.51 4.44 4.25 2kj4A4 PRO 44 HB2 0.03 -0.04 -0.05 -0.04 2.28 2.18 2kj4A4 PRO 44 HB3 0.03 0.52 0.17 -0.04 2.02 2.70 2kj4A4 PRO 44 HG2 0.10 -0.06 -0.01 -0.04 2.03 2.02 2kj4A4 PRO 44 HG3 0.17 0.07 -0.19 -0.04 2.03 2.05 2kj4A4 PRO 44 HD2 0.08 0.03 0.15 -0.04 3.68 3.91 2kj4A4 PRO 44 HD3 0.19 0.52 0.18 -0.04 3.65 4.49 2kj4A4 SER 45 H -0.02 0.06 -0.53 -0.55 8.46 7.43 2kj4A4 SER 45 HA -0.03 0.14 0.51 -0.75 4.49 4.36 2kj4A4 SER 45 HB2 -0.05 -0.00 0.00 -0.04 3.95 3.85 2kj4A4 SER 45 HB3 -0.04 0.03 0.05 -0.04 3.93 3.93 2kj4A4 LYS 46 H -0.19 0.21 -0.19 -0.55 8.42 7.69 2kj4A4 LYS 46 HA -0.20 0.18 0.67 -0.75 4.32 4.22 2kj4A4 LYS 46 HB2 -0.44 0.00 0.10 -0.04 1.87 1.49 2kj4A4 LYS 46 HB3 -0.27 -0.07 0.02 -0.04 1.79 1.43 2kj4A4 LYS 46 HG2 -0.55 0.20 0.20 -0.04 1.46 1.27 2kj4A4 LYS 46 HG3 -2.14 0.02 -0.08 -0.04 1.46 -0.79 2kj4A4 LYS 46 HD2 -0.22 -0.05 0.05 -0.04 1.69 1.43 2kj4A4 LYS 46 HD3 -0.25 0.09 0.13 -0.04 1.68 1.61 2kj4A4 LYS 46 HE2 -0.07 -0.01 0.05 -0.04 2.99 2.92 2kj4A4 LYS 46 HE3 -0.56 0.01 0.02 -0.04 2.99 2.41 2kj4A4 PHE 47 H -0.16 0.27 -0.12 -0.55 8.34 7.78 2kj4A4 PHE 47 HA -0.09 0.20 0.89 -0.75 4.62 4.87 2kj4A4 PHE 47 HB2 -0.18 0.01 0.08 -0.04 3.15 3.02 2kj4A4 PHE 47 HB3 -0.19 -0.04 0.09 -0.04 3.06 2.88 2kj4A4 PHE 47 HD2 -0.10 0.00 -0.03 -0.04 7.28 7.11 2kj4A4 PHE 47 HE2 0.03 0.10 0.05 -0.04 7.38 7.52 2kj4A4 PHE 47 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 2kj4A4 PRO 48 HA -0.03 0.14 0.48 -0.51 4.44 4.52 2kj4A4 PRO 48 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.20 2kj4A4 PRO 48 HB3 -0.02 0.20 0.11 -0.04 2.02 2.26 2kj4A4 PRO 48 HG2 -0.02 -0.03 0.02 -0.04 2.03 1.96 2kj4A4 PRO 48 HG3 -0.03 0.10 0.00 -0.04 2.03 2.07 2kj4A4 PRO 48 HD2 -0.01 0.17 -0.12 -0.04 3.68 3.68 2kj4A4 PRO 48 HD3 -0.05 0.22 -0.62 -0.04 3.65 3.16 2kj4A4 ASN 49 H -0.00 0.20 -0.15 -0.55 8.53 8.03 2kj4A4 ASN 49 HA -0.03 0.09 0.31 -0.75 4.76 4.37 2kj4A4 ASN 49 HB2 -0.02 0.03 0.06 -0.04 2.88 2.90 2kj4A4 ASN 49 HB3 -0.01 0.01 0.08 -0.04 2.79 2.83 2kj4A4 ASN 49 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2kj4A4 ASN 49 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2kj4A4 LYS 50 H -0.06 0.15 -0.54 -0.55 8.42 7.40 2kj4A4 LYS 50 HA -0.11 0.22 0.78 -0.75 4.32 4.46 2kj4A4 LYS 50 HB2 -0.25 0.01 0.01 -0.04 1.87 1.59 2kj4A4 LYS 50 HB3 -0.25 0.03 0.23 -0.04 1.79 1.76 2kj4A4 LYS 50 HG2 -0.14 -0.11 -0.04 -0.04 1.46 1.14 2kj4A4 LYS 50 HG3 -0.28 0.21 0.13 -0.04 1.46 1.47 2kj4A4 LYS 50 HD2 -0.13 0.04 0.05 -0.04 1.69 1.62 2kj4A4 LYS 50 HD3 -0.09 -0.03 -0.32 -0.04 1.68 1.20 2kj4A4 LYS 50 HE2 -0.07 -0.05 -0.04 -0.04 2.99 2.78 2kj4A4 LYS 50 HE3 -0.10 -0.06 -0.03 -0.04 2.99 2.76 2kj4A4 ASN 51 H -0.08 0.39 -0.45 -0.55 8.53 7.83 2kj4A4 ASN 51 HA -0.07 0.06 0.26 -0.75 4.76 4.26 2kj4A4 ASN 51 HB2 -0.09 0.26 -0.01 -0.04 2.88 3.00 2kj4A4 ASN 51 HB3 -0.05 -0.08 0.22 -0.04 2.79 2.83 2kj4A4 ASN 51 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.90 2kj4A4 ASN 51 HD22 -0.05 -0.05 -0.04 -0.04 7.74 7.56 2kj4A4 LEU 52 H -0.15 0.16 -0.11 -0.55 8.37 7.72 2kj4A4 LEU 52 HA -0.64 0.13 0.44 -0.75 4.35 3.54 2kj4A4 LEU 52 HB2 -0.30 0.05 0.02 -0.04 1.64 1.36 2kj4A4 LEU 52 HB3 -0.12 -0.06 0.13 -0.04 1.64 1.54 2kj4A4 LEU 52 HG -0.24 -0.01 -0.12 -0.04 1.64 1.23 2kj4A4 LEU 52 HD13 -1.30 0.00 -0.04 -0.04 0.93 -0.45 2kj4A4 LEU 52 HD23 0.04 -0.01 -0.40 -0.04 0.89 0.49 2kj4A4 LYS 53 H -0.04 0.49 0.24 -0.55 8.42 8.56 2kj4A4 LYS 53 HA 0.08 0.10 0.96 -0.75 4.32 4.70 2kj4A4 LYS 53 HB2 0.09 0.05 -0.05 -0.04 1.87 1.92 2kj4A4 LYS 53 HB3 0.03 -0.08 -0.01 -0.04 1.79 1.69 2kj4A4 LYS 53 HG2 -0.02 -0.11 -0.91 -0.04 1.46 0.38 2kj4A4 LYS 53 HG3 0.03 0.03 -0.15 -0.04 1.46 1.33 2kj4A4 LYS 53 HD2 -0.00 0.01 -0.11 -0.04 1.69 1.54 2kj4A4 LYS 53 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2kj4A4 LYS 53 HE2 0.02 -0.11 0.07 -0.04 2.99 2.94 2kj4A4 LYS 53 HE3 0.00 0.21 -0.10 -0.04 2.99 3.06 2kj4A4 LYS 54 H 0.03 0.12 0.15 -0.55 8.42 8.16 2kj4A4 LYS 54 HA -0.09 0.00 0.36 -0.75 4.32 3.83 2kj4A4 LYS 54 HB2 -1.10 0.16 -0.04 -0.04 1.87 0.85 2kj4A4 LYS 54 HB3 -0.57 -0.07 0.20 -0.04 1.79 1.31 2kj4A4 LYS 54 HG2 -0.13 -0.03 0.03 -0.04 1.46 1.29 2kj4A4 LYS 54 HG3 -0.26 0.06 -0.02 -0.04 1.46 1.20 2kj4A4 LYS 54 HD2 -0.05 0.02 0.02 -0.04 1.69 1.64 2kj4A4 LYS 54 HD3 -0.12 0.02 0.03 -0.04 1.68 1.57 2kj4A4 LYS 54 HE2 -0.09 -0.03 0.05 -0.04 2.99 2.88 2kj4A4 LYS 54 HE3 -0.04 -0.01 0.07 -0.04 2.99 2.96 2kj4A4 ASN 55 H -0.46 0.17 0.11 -0.55 8.53 7.80 2kj4A4 ASN 55 HA -0.38 0.25 0.68 -0.75 4.76 4.56 2kj4A4 ASN 55 HB2 -0.13 0.10 -0.51 -0.04 2.88 2.30 2kj4A4 ASN 55 HB3 -0.13 -0.15 -0.23 -0.04 2.79 2.24 2kj4A4 ASN 55 HD21 -0.01 0.48 0.14 -0.04 7.03 7.60 2kj4A4 ASN 55 HD22 0.06 -0.08 0.07 -0.04 7.74 7.75 2kj4A4 TYR 56 H 0.08 0.31 -0.12 -0.55 8.29 8.02 2kj4A4 TYR 56 HA 0.14 0.45 0.77 -0.75 4.56 5.17 2kj4A4 TYR 56 HB2 0.21 0.10 0.13 -0.04 3.06 3.45 2kj4A4 TYR 56 HB3 0.16 0.08 -0.01 -0.04 2.98 3.17 2kj4A4 TYR 56 HD2 0.07 0.09 -0.27 -0.04 7.15 7.01 2kj4A4 TYR 56 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.75 2kj4A4 CYS 57 H 0.33 0.25 0.09 -0.55 8.50 8.62 2kj4A4 CYS 57 HA 0.30 0.11 0.21 -0.75 4.58 4.45 2kj4A4 CYS 57 HB2 0.19 -0.08 0.01 -0.04 2.97 3.05 2kj4A4 CYS 57 HB3 0.16 -0.01 -0.26 -0.04 2.97 2.82 2kj4A4 ARG 58 H 0.35 0.36 0.42 -0.55 8.46 9.03 2kj4A4 ARG 58 HA 0.09 0.28 1.02 -0.75 4.34 4.98 2kj4A4 ARG 58 HB2 -0.68 -0.09 0.09 -0.04 1.90 1.17 2kj4A4 ARG 58 HB3 -0.39 0.01 0.03 -0.04 1.80 1.40 2kj4A4 ARG 58 HG2 0.23 0.25 -0.05 -0.04 1.67 2.06 2kj4A4 ARG 58 HG3 -0.25 0.14 0.11 -0.04 1.67 1.63 2kj4A4 ARG 58 HD2 0.03 0.13 0.19 -0.04 3.22 3.52 2kj4A4 ARG 58 HD3 0.23 0.09 -0.39 -0.04 3.22 3.11 2kj4A4 ASN 59 H -0.15 0.42 0.05 -0.55 8.53 8.31 2kj4A4 ASN 59 HA -0.27 0.09 0.78 -0.75 4.76 4.62 2kj4A4 ASN 59 HB2 0.03 0.05 -0.29 -0.04 2.88 2.63 2kj4A4 ASN 59 HB3 -0.02 -0.01 -0.45 -0.04 2.79 2.27 2kj4A4 ASN 59 HD21 0.08 0.47 -0.45 -0.04 7.03 7.09 2kj4A4 ASN 59 HD22 0.07 0.35 -0.43 -0.04 7.74 7.69 2kj4A4 PRO 60 HA -0.34 0.25 0.72 -0.51 4.44 4.55 2kj4A4 PRO 60 HB2 -0.73 0.03 -0.06 -0.04 2.28 1.48 2kj4A4 PRO 60 HB3 -0.67 0.11 -0.01 -0.04 2.02 1.41 2kj4A4 PRO 60 HG2 -0.78 -0.01 0.04 -0.04 2.03 1.24 2kj4A4 PRO 60 HG3 -1.24 0.11 -0.03 -0.04 2.03 0.83 2kj4A4 PRO 60 HD2 -0.46 -0.00 0.12 -0.04 3.68 3.29 2kj4A4 PRO 60 HD3 -0.88 0.24 -0.36 -0.04 3.65 2.61 2kj4A4 ASP 61 H -0.25 0.14 0.02 -0.55 8.40 7.76 2kj4A4 ASP 61 HA -0.30 0.19 0.46 -0.75 4.63 4.23 2kj4A4 ASP 61 HB2 -0.08 0.05 0.04 -0.04 2.71 2.68 2kj4A4 ASP 61 HB3 -0.33 0.01 0.00 -0.04 2.70 2.34 2kj4A4 ARG 62 H -0.08 -0.05 -0.55 -0.55 8.46 7.22 2kj4A4 ARG 62 HA -0.02 0.04 0.19 -0.75 4.34 3.81 2kj4A4 ARG 62 HB2 -0.05 0.21 0.05 -0.04 1.90 2.06 2kj4A4 ARG 62 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.84 2kj4A4 ARG 62 HG2 -0.04 -0.03 -0.08 -0.04 1.67 1.48 2kj4A4 ARG 62 HG3 -0.09 0.07 -0.35 -0.04 1.67 1.26 2kj4A4 ARG 62 HD2 -0.06 0.02 -0.08 -0.04 3.22 3.06 2kj4A4 ARG 62 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2kj4A4 ASP 63 H 0.09 -0.06 -0.09 -0.55 8.40 7.79 2kj4A4 ASP 63 HA 0.02 0.22 0.73 -0.75 4.63 4.85 2kj4A4 ASP 63 HB2 -0.11 -0.00 0.04 -0.04 2.71 2.59 2kj4A4 ASP 63 HB3 0.15 0.21 0.08 -0.04 2.70 3.10 2kj4A4 LEU 64 H 0.17 0.08 0.14 -0.55 8.37 8.22 2kj4A4 LEU 64 HA 0.08 0.13 0.53 -0.75 4.35 4.33 2kj4A4 LEU 64 HB2 0.17 -0.02 0.08 -0.04 1.64 1.84 2kj4A4 LEU 64 HB3 0.08 0.02 0.06 -0.04 1.64 1.76 2kj4A4 LEU 64 HG 0.10 -0.05 0.03 -0.04 1.64 1.68 2kj4A4 LEU 64 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 2kj4A4 LEU 64 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 2kj4A4 ARG 65 H 0.30 0.02 0.07 -0.55 8.46 8.30 2kj4A4 ARG 65 HA 0.14 0.37 0.75 -0.75 4.34 4.84 2kj4A4 ARG 65 HB2 0.43 -0.18 0.02 -0.04 1.90 2.13 2kj4A4 ARG 65 HB3 0.32 0.19 0.08 -0.04 1.80 2.35 2kj4A4 ARG 65 HG2 0.09 0.08 0.12 -0.04 1.67 1.92 2kj4A4 ARG 65 HG3 0.10 -0.04 -0.14 -0.04 1.67 1.55 2kj4A4 ARG 65 HD2 0.03 -0.11 -0.00 -0.04 3.22 3.09 2kj4A4 ARG 65 HD3 0.12 0.14 0.11 -0.04 3.22 3.54 2kj4A4 PRO 66 HA 0.06 0.11 0.32 -0.51 4.44 4.42 2kj4A4 PRO 66 HB2 0.02 -0.06 -0.18 -0.04 2.28 2.02 2kj4A4 PRO 66 HB3 0.06 0.07 -0.45 -0.04 2.02 1.66 2kj4A4 PRO 66 HG2 -0.08 -0.02 0.02 -0.04 2.03 1.91 2kj4A4 PRO 66 HG3 0.05 0.06 -0.00 -0.04 2.03 2.09 2kj4A4 PRO 66 HD2 0.04 0.09 0.18 -0.04 3.68 3.95 2kj4A4 PRO 66 HD3 0.07 0.43 0.13 -0.04 3.65 4.24 2kj4A4 TRP 67 H -0.11 0.82 0.37 -0.55 7.97 8.50 2kj4A4 TRP 67 HA 0.11 -0.03 0.92 -0.75 4.62 4.87 2kj4A4 TRP 67 HB2 0.12 0.11 0.07 -0.04 3.23 3.49 2kj4A4 TRP 67 HB3 -0.25 0.00 -0.22 -0.04 3.23 2.72 2kj4A4 TRP 67 HD1 -0.22 0.19 0.10 -0.04 7.22 7.24 2kj4A4 TRP 67 HE1 -0.33 -0.16 -0.01 -0.04 10.20 9.66 2kj4A4 TRP 67 HE3 -0.12 0.09 -0.21 -0.04 7.59 7.30 2kj4A4 TRP 67 HZ2 -0.10 -0.05 -0.06 -0.04 7.44 7.20 2kj4A4 TRP 67 HZ3 -1.50 0.03 -0.20 -0.04 7.13 5.41 2kj4A4 TRP 67 HH2 -0.58 0.01 -0.08 -0.04 7.19 6.50 2kj4A4 CYS 68 H 0.60 0.70 0.33 -0.55 8.50 9.58 2kj4A4 CYS 68 HA -0.27 0.14 0.62 -0.75 4.58 4.32 2kj4A4 CYS 68 HB2 0.13 -0.09 -0.54 -0.04 2.97 2.42 2kj4A4 CYS 68 HB3 0.02 0.01 -0.23 -0.04 2.97 2.73 2kj4A4 PHE 69 H -0.45 0.23 0.15 -0.55 8.34 7.72 2kj4A4 PHE 69 HA 0.26 0.09 0.88 -0.75 4.62 5.10 2kj4A4 PHE 69 HB2 -0.26 0.06 0.11 -0.04 3.15 3.02 2kj4A4 PHE 69 HB3 -0.00 0.16 0.01 -0.04 3.06 3.18 2kj4A4 PHE 69 HD2 -0.16 0.14 0.05 -0.04 7.28 7.26 2kj4A4 PHE 69 HE2 0.12 -0.03 -0.04 -0.04 7.38 7.40 2kj4A4 PHE 69 HZ -0.17 -0.09 -0.03 -0.04 7.32 6.99 2kj4A4 THR 70 H 0.15 0.41 0.15 -0.55 8.28 8.44 2kj4A4 THR 70 HA 0.09 0.18 0.66 -0.75 4.39 4.56 2kj4A4 THR 70 HB 0.09 0.14 -0.05 -0.04 4.32 4.45 2kj4A4 THR 70 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.16 2kj4A4 THR 71 H 0.07 0.52 0.21 -0.55 8.28 8.53 2kj4A4 THR 71 HA 0.13 0.19 0.70 -0.75 4.39 4.66 2kj4A4 THR 71 HB 0.03 0.06 -0.16 -0.04 4.32 4.21 2kj4A4 THR 71 HG23 0.03 0.04 -0.00 -0.04 1.22 1.25 2kj4A4 ASP 72 H 0.15 0.08 -0.64 -0.55 8.40 7.43 2kj4A4 ASP 72 HA 0.07 0.19 0.61 -0.75 4.63 4.74 2kj4A4 ASP 72 HB2 0.06 0.00 0.03 -0.04 2.71 2.76 2kj4A4 ASP 72 HB3 0.09 0.00 0.10 -0.04 2.70 2.85 2kj4A4 PRO 73 HA -0.08 0.15 0.24 -0.51 4.44 4.24 2kj4A4 PRO 73 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.22 2kj4A4 PRO 73 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 2kj4A4 PRO 73 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 2kj4A4 PRO 73 HG3 -0.01 0.06 0.08 -0.04 2.03 2.13 2kj4A4 PRO 73 HD2 0.04 0.01 0.24 -0.04 3.68 3.92 2kj4A4 PRO 73 HD3 0.02 0.29 0.26 -0.04 3.65 4.18 2kj4A4 ASN 74 H 0.07 -0.03 -0.38 -0.55 8.53 7.64 2kj4A4 ASN 74 HA 0.06 0.17 0.69 -0.75 4.76 4.93 2kj4A4 ASN 74 HB2 0.03 0.01 0.03 -0.04 2.88 2.90 2kj4A4 ASN 74 HB3 0.03 -0.07 0.06 -0.04 2.79 2.76 2kj4A4 ASN 74 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 2kj4A4 ASN 74 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.63 2kj4A4 LYS 75 H 0.10 -0.05 -0.19 -0.55 8.42 7.72 2kj4A4 LYS 75 HA -0.02 0.03 0.30 -0.75 4.32 3.88 2kj4A4 LYS 75 HB2 0.02 -0.07 0.04 -0.04 1.87 1.83 2kj4A4 LYS 75 HB3 0.04 0.01 -0.00 -0.04 1.79 1.79 2kj4A4 LYS 75 HG2 -0.01 -0.06 -0.12 -0.04 1.46 1.22 2kj4A4 LYS 75 HG3 -0.06 0.03 -0.28 -0.04 1.46 1.11 2kj4A4 LYS 75 HD2 -0.10 -0.01 0.05 -0.04 1.69 1.59 2kj4A4 LYS 75 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 2kj4A4 LYS 75 HE2 -0.09 -0.08 0.00 -0.04 2.99 2.78 2kj4A4 LYS 75 HE3 -0.22 0.30 0.10 -0.04 2.99 3.13 2kj4A4 ARG 76 H -0.08 0.10 0.22 -0.55 8.46 8.15 2kj4A4 ARG 76 HA -0.17 0.18 0.50 -0.75 4.34 4.10 2kj4A4 ARG 76 HB2 0.01 0.05 0.18 -0.04 1.90 2.09 2kj4A4 ARG 76 HB3 -0.09 -0.09 0.21 -0.04 1.80 1.79 2kj4A4 ARG 76 HG2 0.23 -0.03 0.02 -0.04 1.67 1.85 2kj4A4 ARG 76 HG3 0.34 -0.00 -0.06 -0.04 1.67 1.91 2kj4A4 ARG 76 HD2 0.18 0.06 0.04 -0.04 3.22 3.46 2kj4A4 ARG 76 HD3 0.15 0.00 0.02 -0.04 3.22 3.35 2kj4A4 TRP 77 H -0.27 0.19 0.20 -0.55 7.97 7.54 2kj4A4 TRP 77 HA -0.03 0.03 0.71 -0.75 4.62 4.58 2kj4A4 TRP 77 HB2 0.03 0.11 0.05 -0.04 3.23 3.38 2kj4A4 TRP 77 HB3 -0.33 0.10 -0.11 -0.04 3.23 2.86 2kj4A4 TRP 77 HD1 -0.26 0.01 -0.16 -0.04 7.22 6.77 2kj4A4 TRP 77 HE1 -0.32 0.02 -0.04 -0.04 10.20 9.81 2kj4A4 TRP 77 HE3 -0.31 0.10 -0.36 -0.04 7.59 6.98 2kj4A4 TRP 77 HZ2 -0.38 0.01 -0.05 -0.04 7.44 6.99 2kj4A4 TRP 77 HZ3 -1.34 -0.01 -0.17 -0.04 7.13 5.57 2kj4A4 TRP 77 HH2 -0.48 -0.01 -0.05 -0.04 7.19 6.61 2kj4A4 GLU 78 H 0.43 0.80 0.34 -0.55 8.60 9.62 2kj4A4 GLU 78 HA -0.05 0.12 0.85 -0.75 4.29 4.45 2kj4A4 GLU 78 HB2 0.14 0.04 -0.04 -0.04 2.09 2.19 2kj4A4 GLU 78 HB3 0.13 0.01 0.07 -0.04 1.99 2.17 2kj4A4 GLU 78 HG2 -0.01 0.06 -0.40 -0.04 2.34 1.95 2kj4A4 GLU 78 HG3 0.04 -0.06 -0.10 -0.04 2.34 2.18 2kj4A4 TYR 79 H 0.29 0.10 0.18 -0.55 8.29 8.31 2kj4A4 TYR 79 HA 0.44 0.17 0.73 -0.75 4.56 5.15 2kj4A4 TYR 79 HB2 0.09 -0.09 0.10 -0.04 3.06 3.12 2kj4A4 TYR 79 HB3 0.14 0.18 -0.04 -0.04 2.98 3.22 2kj4A4 TYR 79 HD2 0.08 0.06 0.00 -0.04 7.15 7.26 2kj4A4 TYR 79 HE2 0.10 -0.06 0.01 -0.04 6.85 6.86 2kj4A4 CYS 80 H 0.35 0.76 0.35 -0.55 8.50 9.41 2kj4A4 CYS 80 HA 0.16 0.00 0.91 -0.75 4.58 4.90 2kj4A4 CYS 80 HB2 0.18 -0.03 -0.26 -0.04 2.97 2.82 2kj4A4 CYS 80 HB3 0.08 0.04 -0.14 -0.04 2.97 2.92 2kj4A4 ASP 81 H 0.08 0.19 -0.12 -0.55 8.40 8.01 2kj4A4 ASP 81 HA 0.06 0.21 0.93 -0.75 4.63 5.08 2kj4A4 ASP 81 HB2 0.05 -0.07 -0.01 -0.04 2.71 2.64 2kj4A4 ASP 81 HB3 0.04 0.03 0.19 -0.04 2.70 2.92 2kj4A4 ILE 82 H 0.00 0.33 0.04 -0.55 8.25 8.07 2kj4A4 ILE 82 HA -0.00 0.22 0.85 -0.75 4.18 4.49 2kj4A4 ILE 82 HB -0.19 0.01 -0.00 -0.04 1.89 1.67 2kj4A4 ILE 82 HG12 -0.07 0.02 -0.27 -0.04 1.49 1.13 2kj4A4 ILE 82 HG13 -0.06 -0.09 -0.50 -0.04 1.21 0.53 2kj4A4 ILE 82 HG23 -0.23 0.02 -0.16 -0.04 0.93 0.52 2kj4A4 ILE 82 HD13 -0.57 -0.01 -0.14 -0.04 0.88 0.12 2kj4A4 PRO 83 HA 0.02 0.02 0.47 -0.51 4.44 4.44 2kj4A4 PRO 83 HB2 0.04 0.00 0.04 -0.04 2.28 2.32 2kj4A4 PRO 83 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2kj4A4 PRO 83 HG2 0.07 0.16 0.09 -0.04 2.03 2.32 2kj4A4 PRO 83 HG3 0.05 -0.02 0.09 -0.04 2.03 2.10 2kj4A4 PRO 83 HD2 0.05 0.25 0.30 -0.04 3.68 4.24 2kj4A4 PRO 83 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 2kj4A4 ARG 84 H 0.01 0.19 0.15 -0.55 8.46 8.26 2kj4A4 ARG 84 HA 0.02 0.06 1.17 -0.75 4.34 4.83 2kj4A4 ARG 84 HB2 0.00 0.03 -0.05 -0.04 1.90 1.84 2kj4A4 ARG 84 HB3 0.00 -0.08 0.11 -0.04 1.80 1.79 2kj4A4 ARG 84 HG2 0.00 0.24 -0.03 -0.04 1.67 1.84 2kj4A4 ARG 84 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.51 2kj4A4 ARG 84 HD2 -0.02 -0.12 -0.18 -0.04 3.22 2.86 2kj4A4 ARG 84 HD3 -0.01 -0.07 -0.80 -0.04 3.22 2.29 2kj4A4 CYS 85 H 0.04 0.41 -0.02 -0.55 8.50 8.39 2kj4A4 CYS 85 HA 0.01 0.20 0.98 -0.75 4.58 5.01 2kj4A4 CYS 85 HB2 0.06 -0.00 -0.21 -0.04 2.97 2.78 2kj4A4 CYS 85 HB3 0.04 -0.07 -0.08 -0.04 2.97 2.82 2kj4A4 ALA 86 H 0.00 0.13 0.12 -0.55 8.40 8.10 2kj4A4 ALA 86 HA -0.07 0.23 0.58 -0.75 4.34 4.32 2kj4A4 ALA 86 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 2kj4A4 ALA 87 H 0.03 0.05 -0.14 -0.55 8.40 7.80 2kj4A4 ALA 87 HA 0.16 0.30 0.74 -0.75 4.34 4.79 2kj4A4 ALA 87 HB3 0.04 0.01 0.00 -0.04 1.41 1.43