============================================================================= 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 -16.293 12.910 0.944 -99.200 -91.000 PHE 4 1.000 -15.963 16.371 -10.319 -99.200 -91.000 HIS 10 0.900 -10.394 13.568 3.584 -99.200 -91.000 TYR 16 0.840 -4.699 9.386 -3.759 -99.200 -91.000 TRP 32 1.040 -4.464 -2.162 -3.592 -99.200 -91.000 TRP6 32 1.020 -2.597 -2.005 -2.170 -99.200 -91.000 HIS 38 0.900 5.579 -7.978 -5.408 -99.200 -91.000 HIS 40 0.900 -1.297 -8.703 -2.294 -99.200 -91.000 TYR 42 0.840 -0.957 -5.096 2.958 -99.200 -91.000 PHE 47 1.000 -6.580 -6.057 5.926 -99.200 -91.000 TYR 56 0.840 -7.496 2.883 -9.204 -99.200 -91.000 TRP 67 1.040 1.399 1.048 1.383 -99.200 -91.000 TRP6 67 1.020 1.373 -1.190 0.679 -99.200 -91.000 PHE 69 1.000 1.786 -5.360 -1.680 -99.200 -91.000 TRP 77 1.040 6.850 -2.342 0.688 -99.200 -91.000 TRP6 77 1.020 7.058 -0.127 1.462 -99.200 -91.000 TYR 79 0.840 7.251 4.613 2.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj4A8 TYR 1 HA -0.32 -0.04 0.12 -0.75 4.56 3.58 2kj4A8 TYR 1 HB2 -0.10 0.01 -0.00 -0.04 3.06 2.93 2kj4A8 TYR 1 HB3 -0.14 0.04 0.12 -0.04 2.98 2.96 2kj4A8 TYR 1 HD2 -0.18 0.00 -0.00 -0.04 7.15 6.94 2kj4A8 TYR 1 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 2kj4A8 VAL 2 H -0.09 0.06 0.06 -0.55 8.24 7.73 2kj4A8 VAL 2 HA -0.06 0.17 0.57 -0.75 4.13 4.05 2kj4A8 VAL 2 HB -0.18 0.11 0.33 -0.04 2.12 2.34 2kj4A8 VAL 2 HG13 -0.34 -0.01 -0.08 -0.04 0.97 0.50 2kj4A8 VAL 2 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.90 2kj4A8 GLU 3 H -0.09 0.24 0.28 -0.55 8.60 8.49 2kj4A8 GLU 3 HA 0.01 0.27 0.77 -0.75 4.29 4.59 2kj4A8 GLU 3 HB2 -0.20 -0.13 -0.00 -0.04 2.09 1.72 2kj4A8 GLU 3 HB3 -0.02 -0.10 0.15 -0.04 1.99 1.98 2kj4A8 GLU 3 HG2 0.05 0.03 -0.09 -0.04 2.34 2.29 2kj4A8 GLU 3 HG3 -0.01 0.15 -0.82 -0.04 2.34 1.62 2kj4A8 PHE 4 H 0.28 0.20 0.14 -0.55 8.34 8.41 2kj4A8 PHE 4 HA -0.02 0.13 0.33 -0.75 4.62 4.31 2kj4A8 PHE 4 HB2 -0.01 0.04 0.10 -0.04 3.15 3.23 2kj4A8 PHE 4 HB3 -0.01 0.03 0.12 -0.04 3.06 3.16 2kj4A8 PHE 4 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 2kj4A8 PHE 4 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 2kj4A8 PHE 4 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2kj4A8 SER 5 H -0.63 0.01 -0.37 -0.55 8.46 6.92 2kj4A8 SER 5 HA -0.27 0.14 0.50 -0.75 4.49 4.11 2kj4A8 SER 5 HB2 -0.40 0.02 -0.04 -0.04 3.95 3.49 2kj4A8 SER 5 HB3 -0.31 0.02 0.06 -0.04 3.93 3.67 2kj4A8 GLU 6 H -0.14 0.41 -0.41 -0.55 8.60 7.91 2kj4A8 GLU 6 HA -0.06 0.19 0.92 -0.75 4.29 4.59 2kj4A8 GLU 6 HB2 -0.13 0.06 -0.24 -0.04 2.09 1.74 2kj4A8 GLU 6 HB3 -0.12 -0.15 0.16 -0.04 1.99 1.85 2kj4A8 GLU 6 HG2 0.01 -0.04 -0.21 -0.04 2.34 2.06 2kj4A8 GLU 6 HG3 -0.02 0.03 -0.09 -0.04 2.34 2.22 2kj4A8 GLU 7 H 0.01 0.23 -0.06 -0.55 8.60 8.23 2kj4A8 GLU 7 HA 0.12 0.21 0.88 -0.75 4.29 4.75 2kj4A8 GLU 7 HB2 0.05 -0.01 0.14 -0.04 2.09 2.23 2kj4A8 GLU 7 HB3 0.13 -0.01 0.09 -0.04 1.99 2.16 2kj4A8 GLU 7 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 2kj4A8 GLU 7 HG3 0.02 0.04 -0.28 -0.04 2.34 2.08 2kj4A8 CYS 8 H 0.16 0.37 -0.04 -0.55 8.50 8.45 2kj4A8 CYS 8 HA 0.03 0.20 -0.03 -0.75 4.58 4.03 2kj4A8 CYS 8 HB2 0.01 -0.18 -0.19 -0.04 2.97 2.57 2kj4A8 CYS 8 HB3 0.02 0.14 -0.21 -0.04 2.97 2.88 2kj4A8 MET 9 H -0.01 0.42 0.21 -0.55 8.47 8.54 2kj4A8 MET 9 HA 0.20 0.13 1.04 -0.75 4.52 5.13 2kj4A8 MET 9 HB2 0.03 -0.02 -0.17 -0.04 2.15 1.95 2kj4A8 MET 9 HB3 -0.14 0.03 -0.00 -0.04 2.03 1.87 2kj4A8 MET 9 HG2 -0.06 0.20 0.09 -0.04 2.63 2.81 2kj4A8 MET 9 HG3 -0.01 -0.03 0.06 -0.04 2.56 2.54 2kj4A8 MET 9 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 2kj4A8 HIS 10 H 0.24 0.22 0.08 -0.55 8.41 8.41 2kj4A8 HIS 10 HA 0.03 0.10 0.59 -0.75 4.63 4.60 2kj4A8 HIS 10 HB2 0.05 0.05 -0.05 -0.04 3.26 3.27 2kj4A8 HIS 10 HB3 0.07 -0.02 -0.03 -0.04 3.20 3.19 2kj4A8 HIS 10 HD2 0.06 -0.08 -0.23 -0.04 6.97 6.67 2kj4A8 HIS 10 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2kj4A8 GLY 11 H -0.16 0.19 0.18 -0.55 8.43 8.10 2kj4A8 GLY 11 HA2 -0.04 0.10 0.36 -0.51 4.01 3.92 2kj4A8 GLY 11 HA3 0.05 0.01 0.60 -0.51 4.01 4.17 2kj4A8 SER 12 H 0.04 0.13 0.21 -0.55 8.46 8.29 2kj4A8 SER 12 HA 0.03 0.24 0.53 -0.75 4.49 4.53 2kj4A8 SER 12 HB2 0.04 -0.11 0.04 -0.04 3.95 3.88 2kj4A8 SER 12 HB3 0.04 0.24 0.06 -0.04 3.93 4.22 2kj4A8 GLY 13 H 0.08 0.24 -0.49 -0.55 8.43 7.71 2kj4A8 GLY 13 HA2 0.12 -0.06 0.20 -0.51 4.01 3.76 2kj4A8 GLY 13 HA3 0.07 0.26 0.79 -0.51 4.01 4.63 2kj4A8 GLU 14 H 0.06 -0.02 -0.09 -0.55 8.60 8.00 2kj4A8 GLU 14 HA -0.00 0.35 0.55 -0.75 4.29 4.44 2kj4A8 GLU 14 HB2 0.04 -0.13 0.13 -0.04 2.09 2.08 2kj4A8 GLU 14 HB3 -0.00 0.09 0.09 -0.04 1.99 2.13 2kj4A8 GLU 14 HG2 -0.00 0.20 0.00 -0.04 2.34 2.50 2kj4A8 GLU 14 HG3 0.03 -0.15 -0.00 -0.04 2.34 2.17 2kj4A8 ASN 15 H 0.10 0.03 -0.16 -0.55 8.53 7.96 2kj4A8 ASN 15 HA 0.01 0.25 0.49 -0.75 4.76 4.75 2kj4A8 ASN 15 HB2 0.06 -0.03 -0.00 -0.04 2.88 2.87 2kj4A8 ASN 15 HB3 0.15 -0.01 0.01 -0.04 2.79 2.90 2kj4A8 ASN 15 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 2kj4A8 ASN 15 HD22 -0.08 -0.00 0.04 -0.04 7.74 7.67 2kj4A8 TYR 16 H 0.15 0.30 -0.70 -0.55 8.29 7.48 2kj4A8 TYR 16 HA 0.01 0.06 0.71 -0.75 4.56 4.59 2kj4A8 TYR 16 HB2 0.04 -0.24 0.14 -0.04 3.06 2.96 2kj4A8 TYR 16 HB3 0.02 0.21 0.24 -0.04 2.98 3.41 2kj4A8 TYR 16 HD2 0.02 0.33 -0.02 -0.04 7.15 7.44 2kj4A8 TYR 16 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 2kj4A8 ASP 17 H -0.29 0.29 0.09 -0.55 8.40 7.94 2kj4A8 ASP 17 HA -0.16 0.25 1.00 -0.75 4.63 4.97 2kj4A8 ASP 17 HB2 -0.07 0.04 -0.06 -0.04 2.71 2.58 2kj4A8 ASP 17 HB3 -0.11 0.08 0.28 -0.04 2.70 2.91 2kj4A8 GLY 18 H -0.93 0.27 -0.22 -0.55 8.43 7.01 2kj4A8 GLY 18 HA2 -0.46 0.21 0.78 -0.51 4.01 4.03 2kj4A8 GLY 18 HA3 -0.81 -0.05 0.33 -0.51 4.01 2.97 2kj4A8 LYS 19 H -0.25 0.12 0.11 -0.55 8.42 7.85 2kj4A8 LYS 19 HA -1.61 0.33 0.92 -0.75 4.32 3.21 2kj4A8 LYS 19 HB2 -0.25 -0.01 0.13 -0.04 1.87 1.69 2kj4A8 LYS 19 HB3 -0.49 0.06 -0.04 -0.04 1.79 1.27 2kj4A8 LYS 19 HG2 -0.07 -0.01 -0.06 -0.04 1.46 1.28 2kj4A8 LYS 19 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.36 2kj4A8 LYS 19 HD2 -0.14 0.06 -0.01 -0.04 1.69 1.56 2kj4A8 LYS 19 HD3 -0.12 -0.07 0.07 -0.04 1.68 1.51 2kj4A8 LYS 19 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 2kj4A8 LYS 19 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2kj4A8 ILE 20 H -0.01 0.02 -0.26 -0.55 8.25 7.45 2kj4A8 ILE 20 HA 0.08 0.07 0.58 -0.75 4.18 4.16 2kj4A8 ILE 20 HB 0.15 -0.00 0.08 -0.04 1.89 2.08 2kj4A8 ILE 20 HG12 0.10 -0.15 0.00 -0.04 1.49 1.40 2kj4A8 ILE 20 HG13 0.08 -0.01 0.10 -0.04 1.21 1.33 2kj4A8 ILE 20 HG23 0.25 -0.00 -0.06 -0.04 0.93 1.09 2kj4A8 ILE 20 HD13 0.06 0.02 -0.04 -0.04 0.88 0.87 2kj4A8 SER 21 H 0.10 0.11 0.18 -0.55 8.46 8.31 2kj4A8 SER 21 HA 0.14 0.37 0.96 -0.75 4.49 5.21 2kj4A8 SER 21 HB2 0.07 0.01 0.23 -0.04 3.95 4.22 2kj4A8 SER 21 HB3 0.21 0.06 -0.22 -0.04 3.93 3.94 2kj4A8 LYS 22 H 0.08 0.10 0.04 -0.55 8.42 8.09 2kj4A8 LYS 22 HA 0.05 0.55 1.08 -0.75 4.32 5.23 2kj4A8 LYS 22 HB2 0.05 -0.04 0.02 -0.04 1.87 1.86 2kj4A8 LYS 22 HB3 0.04 -0.03 -0.10 -0.04 1.79 1.66 2kj4A8 LYS 22 HG2 0.04 0.09 -0.28 -0.04 1.46 1.26 2kj4A8 LYS 22 HG3 0.05 -0.20 -0.23 -0.04 1.46 1.04 2kj4A8 LYS 22 HD2 0.03 0.13 -0.04 -0.04 1.69 1.77 2kj4A8 LYS 22 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 2kj4A8 LYS 22 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 2kj4A8 LYS 22 HE3 0.04 0.04 -0.02 -0.04 2.99 3.00 2kj4A8 THR 23 H 0.05 0.39 0.11 -0.55 8.28 8.28 2kj4A8 THR 23 HA 0.10 0.20 0.34 -0.75 4.39 4.27 2kj4A8 THR 23 HB 0.09 0.02 0.12 -0.04 4.32 4.51 2kj4A8 THR 23 HG23 0.08 0.07 -0.25 -0.04 1.22 1.09 2kj4A8 MET 24 H 0.11 0.71 0.28 -0.55 8.47 9.02 2kj4A8 MET 24 HA 0.05 0.14 0.54 -0.75 4.52 4.51 2kj4A8 MET 24 HB2 0.05 0.03 0.04 -0.04 2.15 2.23 2kj4A8 MET 24 HB3 0.10 0.01 -0.16 -0.04 2.03 1.93 2kj4A8 MET 24 HG2 0.13 -0.02 -0.04 -0.04 2.63 2.67 2kj4A8 MET 24 HG3 0.12 0.05 0.14 -0.04 2.56 2.82 2kj4A8 MET 24 HE3 0.01 -0.01 0.03 -0.04 2.10 2.09 2kj4A8 SER 25 H 0.04 0.00 -0.19 -0.55 8.46 7.77 2kj4A8 SER 25 HA 0.01 0.22 0.63 -0.75 4.49 4.61 2kj4A8 SER 25 HB2 0.01 -0.11 -0.01 -0.04 3.95 3.80 2kj4A8 SER 25 HB3 0.00 0.06 0.07 -0.04 3.93 4.02 2kj4A8 GLY 26 H 0.04 0.04 -0.64 -0.55 8.43 7.32 2kj4A8 GLY 26 HA2 0.03 0.15 0.19 -0.51 4.01 3.87 2kj4A8 GLY 26 HA3 0.02 0.15 0.46 -0.51 4.01 4.13 2kj4A8 LEU 27 H 0.03 -0.12 -0.11 -0.55 8.37 7.62 2kj4A8 LEU 27 HA 0.02 0.19 0.65 -0.75 4.35 4.46 2kj4A8 LEU 27 HB2 0.03 -0.07 0.00 -0.04 1.64 1.56 2kj4A8 LEU 27 HB3 0.03 0.04 0.10 -0.04 1.64 1.77 2kj4A8 LEU 27 HG 0.01 0.08 -0.02 -0.04 1.64 1.68 2kj4A8 LEU 27 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.71 2kj4A8 LEU 27 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 2kj4A8 GLU 28 H 0.02 0.06 0.20 -0.55 8.60 8.32 2kj4A8 GLU 28 HA 0.02 0.27 0.66 -0.75 4.29 4.48 2kj4A8 GLU 28 HB2 0.01 -0.02 0.14 -0.04 2.09 2.17 2kj4A8 GLU 28 HB3 0.00 -0.09 0.12 -0.04 1.99 1.98 2kj4A8 GLU 28 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.28 2kj4A8 GLU 28 HG3 -0.01 0.25 0.06 -0.04 2.34 2.60 2kj4A8 CYS 29 H -0.00 0.52 0.36 -0.55 8.50 8.83 2kj4A8 CYS 29 HA -0.03 0.29 0.86 -0.75 4.58 4.95 2kj4A8 CYS 29 HB2 -0.04 -0.14 -0.18 -0.04 2.97 2.57 2kj4A8 CYS 29 HB3 -0.05 0.20 0.13 -0.04 2.97 3.22 2kj4A8 GLN 30 H -0.12 0.68 0.08 -0.55 8.47 8.56 2kj4A8 GLN 30 HA -0.11 0.03 0.66 -0.75 4.36 4.19 2kj4A8 GLN 30 HB2 -0.04 0.07 -0.10 -0.04 2.15 2.04 2kj4A8 GLN 30 HB3 -0.03 -0.11 -0.16 -0.04 2.02 1.68 2kj4A8 GLN 30 HG2 -0.29 0.01 -0.44 -0.04 2.40 1.64 2kj4A8 GLN 30 HG3 -0.11 0.10 -0.08 -0.04 2.39 2.26 2kj4A8 GLN 30 HE21 -0.02 0.35 -0.28 -0.04 6.97 6.98 2kj4A8 GLN 30 HE22 -0.01 0.33 -0.20 -0.04 7.69 7.77 2kj4A8 ALA 31 H -0.13 0.11 0.15 -0.55 8.40 7.98 2kj4A8 ALA 31 HA -0.26 0.21 0.40 -0.75 4.34 3.94 2kj4A8 ALA 31 HB3 -0.05 -0.03 0.03 -0.04 1.41 1.32 2kj4A8 TRP 32 H -0.05 0.69 0.31 -0.55 7.97 8.38 2kj4A8 TRP 32 HA 0.14 0.09 0.28 -0.75 4.62 4.38 2kj4A8 TRP 32 HB2 0.06 0.00 -0.05 -0.04 3.23 3.20 2kj4A8 TRP 32 HB3 0.17 0.03 0.05 -0.04 3.23 3.44 2kj4A8 TRP 32 HD1 -0.04 0.05 -0.46 -0.04 7.22 6.72 2kj4A8 TRP 32 HE1 -0.08 0.53 0.08 -0.04 10.20 10.69 2kj4A8 TRP 32 HE3 0.16 0.04 0.03 -0.04 7.59 7.78 2kj4A8 TRP 32 HZ2 -0.54 0.01 0.25 -0.04 7.44 7.12 2kj4A8 TRP 32 HZ3 -0.89 -0.08 -0.04 -0.04 7.13 6.08 2kj4A8 TRP 32 HH2 -2.51 -0.05 -0.11 -0.04 7.19 4.48 2kj4A8 ASP 33 H 0.19 0.00 -0.30 -0.55 8.40 7.74 2kj4A8 ASP 33 HA 0.17 0.19 0.79 -0.75 4.63 5.03 2kj4A8 ASP 33 HB2 0.07 -0.03 0.14 -0.04 2.71 2.85 2kj4A8 ASP 33 HB3 0.11 0.01 0.08 -0.04 2.70 2.86 2kj4A8 SER 34 H 0.13 0.47 -0.32 -0.55 8.46 8.19 2kj4A8 SER 34 HA 0.04 0.08 0.75 -0.75 4.49 4.61 2kj4A8 SER 34 HB2 0.01 -0.08 0.03 -0.04 3.95 3.87 2kj4A8 SER 34 HB3 0.00 0.17 0.16 -0.04 3.93 4.22 2kj4A8 GLN 35 H 0.03 0.11 0.11 -0.55 8.47 8.18 2kj4A8 GLN 35 HA 0.15 0.39 0.68 -0.75 4.36 4.82 2kj4A8 GLN 35 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 2kj4A8 GLN 35 HB3 0.02 -0.06 0.09 -0.04 2.02 2.03 2kj4A8 GLN 35 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 2kj4A8 GLN 35 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 2kj4A8 GLN 35 HE21 -0.09 -0.04 -0.10 -0.04 6.97 6.70 2kj4A8 GLN 35 HE22 -0.41 0.15 -0.08 -0.04 7.69 7.31 2kj4A8 SER 36 H 0.01 0.06 -0.65 -0.55 8.46 7.33 2kj4A8 SER 36 HA -0.05 0.21 0.82 -0.75 4.49 4.72 2kj4A8 SER 36 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 2kj4A8 SER 36 HB3 -0.04 0.03 0.02 -0.04 3.93 3.90 2kj4A8 PRO 37 HA -0.11 -0.00 0.35 -0.51 4.44 4.17 2kj4A8 PRO 37 HB2 -0.30 -0.02 -0.07 -0.04 2.28 1.85 2kj4A8 PRO 37 HB3 -0.17 0.01 0.04 -0.04 2.02 1.85 2kj4A8 PRO 37 HG2 -1.11 0.06 -0.10 -0.04 2.03 0.84 2kj4A8 PRO 37 HG3 -0.34 0.11 -0.36 -0.04 2.03 1.40 2kj4A8 PRO 37 HD2 -0.12 0.20 0.34 -0.04 3.68 4.05 2kj4A8 PRO 37 HD3 -0.12 0.03 0.08 -0.04 3.65 3.60 2kj4A8 HIS 38 H -0.19 0.21 -0.19 -0.55 8.41 7.71 2kj4A8 HIS 38 HA 0.00 0.06 0.63 -0.75 4.63 4.56 2kj4A8 HIS 38 HB2 -0.29 0.00 -0.01 -0.04 3.26 2.93 2kj4A8 HIS 38 HB3 -0.07 -0.01 -0.13 -0.04 3.20 2.94 2kj4A8 HIS 38 HD2 0.05 -0.04 -0.01 -0.04 6.97 6.93 2kj4A8 HIS 38 HE1 0.08 -0.06 -0.07 -0.04 7.75 7.66 2kj4A8 ALA 39 H 0.11 0.14 0.17 -0.55 8.40 8.27 2kj4A8 ALA 39 HA 0.06 0.09 0.69 -0.75 4.34 4.43 2kj4A8 ALA 39 HB3 0.04 -0.00 0.13 -0.04 1.41 1.54 2kj4A8 HIS 40 H -0.04 0.28 0.20 -0.55 8.41 8.30 2kj4A8 HIS 40 HA 0.10 0.17 0.92 -0.75 4.63 5.06 2kj4A8 HIS 40 HB2 0.13 -0.09 -0.03 -0.04 3.26 3.23 2kj4A8 HIS 40 HB3 -0.41 0.07 -0.36 -0.04 3.20 2.46 2kj4A8 HIS 40 HD2 0.65 -0.20 -0.08 -0.04 6.97 7.30 2kj4A8 HIS 40 HE1 0.01 0.27 -0.21 -0.04 7.75 7.77 2kj4A8 GLY 41 H 0.29 0.17 0.08 -0.55 8.43 8.42 2kj4A8 GLY 41 HA2 0.00 0.19 0.46 -0.51 4.01 4.14 2kj4A8 GLY 41 HA3 0.07 0.02 0.32 -0.51 4.01 3.91 2kj4A8 TYR 42 H 0.52 0.20 -0.64 -0.55 8.29 7.81 2kj4A8 TYR 42 HA 0.55 0.17 0.91 -0.75 4.56 5.44 2kj4A8 TYR 42 HB2 1.00 0.07 0.13 -0.04 3.06 4.21 2kj4A8 TYR 42 HB3 0.43 0.02 0.04 -0.04 2.98 3.43 2kj4A8 TYR 42 HD2 0.41 -0.04 -0.07 -0.04 7.15 7.41 2kj4A8 TYR 42 HE2 0.30 -0.05 -0.05 -0.04 6.85 7.02 2kj4A8 ILE 43 H 0.12 0.37 -0.21 -0.55 8.25 7.99 2kj4A8 ILE 43 HA 0.11 0.36 0.80 -0.75 4.18 4.69 2kj4A8 ILE 43 HB -0.12 -0.10 0.12 -0.04 1.89 1.75 2kj4A8 ILE 43 HG12 -0.03 0.03 -0.18 -0.04 1.49 1.27 2kj4A8 ILE 43 HG13 -0.06 -0.02 -0.01 -0.04 1.21 1.07 2kj4A8 ILE 43 HG23 -0.03 -0.07 -0.00 -0.04 0.93 0.79 2kj4A8 ILE 43 HD13 -0.09 0.06 -0.09 -0.04 0.88 0.71 2kj4A8 PRO 44 HA 0.10 0.16 0.28 -0.51 4.44 4.46 2kj4A8 PRO 44 HB2 0.06 -0.05 -0.03 -0.04 2.28 2.21 2kj4A8 PRO 44 HB3 0.07 0.25 0.15 -0.04 2.02 2.45 2kj4A8 PRO 44 HG2 0.14 -0.07 0.00 -0.04 2.03 2.06 2kj4A8 PRO 44 HG3 0.23 0.13 -0.04 -0.04 2.03 2.31 2kj4A8 PRO 44 HD2 0.09 0.02 0.18 -0.04 3.68 3.93 2kj4A8 PRO 44 HD3 0.23 0.57 0.19 -0.04 3.65 4.60 2kj4A8 SER 45 H -0.01 0.08 -0.53 -0.55 8.46 7.45 2kj4A8 SER 45 HA -0.02 0.13 0.46 -0.75 4.49 4.30 2kj4A8 SER 45 HB2 -0.05 0.00 -0.04 -0.04 3.95 3.82 2kj4A8 SER 45 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 2kj4A8 LYS 46 H -0.18 0.34 -0.23 -0.55 8.42 7.80 2kj4A8 LYS 46 HA -0.21 0.20 0.86 -0.75 4.32 4.41 2kj4A8 LYS 46 HB2 -0.47 -0.01 0.12 -0.04 1.87 1.47 2kj4A8 LYS 46 HB3 -0.28 -0.07 0.02 -0.04 1.79 1.42 2kj4A8 LYS 46 HG2 -0.50 0.27 0.20 -0.04 1.46 1.39 2kj4A8 LYS 46 HG3 -2.08 0.00 -0.11 -0.04 1.46 -0.78 2kj4A8 LYS 46 HD2 -0.24 -0.06 0.05 -0.04 1.69 1.40 2kj4A8 LYS 46 HD3 -0.25 0.19 0.16 -0.04 1.68 1.74 2kj4A8 LYS 46 HE2 -0.41 0.00 0.03 -0.04 2.99 2.58 2kj4A8 LYS 46 HE3 -0.34 -0.03 0.03 -0.04 2.99 2.61 2kj4A8 PHE 47 H -0.12 0.21 -0.30 -0.55 8.34 7.57 2kj4A8 PHE 47 HA -0.02 0.18 0.77 -0.75 4.62 4.79 2kj4A8 PHE 47 HB2 -0.02 0.01 0.08 -0.04 3.15 3.17 2kj4A8 PHE 47 HB3 -0.03 -0.04 0.05 -0.04 3.06 2.99 2kj4A8 PHE 47 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 2kj4A8 PHE 47 HE2 -0.10 0.04 0.01 -0.04 7.38 7.29 2kj4A8 PHE 47 HZ -0.11 -0.01 -0.02 -0.04 7.32 7.13 2kj4A8 PRO 48 HA 0.02 0.23 0.63 -0.51 4.44 4.81 2kj4A8 PRO 48 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 2kj4A8 PRO 48 HB3 -0.00 0.11 0.09 -0.04 2.02 2.18 2kj4A8 PRO 48 HG2 0.01 -0.05 0.08 -0.04 2.03 2.03 2kj4A8 PRO 48 HG3 -0.01 0.10 0.01 -0.04 2.03 2.10 2kj4A8 PRO 48 HD2 0.05 0.10 0.02 -0.04 3.68 3.81 2kj4A8 PRO 48 HD3 -0.02 0.23 -0.51 -0.04 3.65 3.31 2kj4A8 ASN 49 H 0.04 0.21 -0.01 -0.55 8.53 8.22 2kj4A8 ASN 49 HA -0.00 0.09 0.30 -0.75 4.76 4.39 2kj4A8 ASN 49 HB2 0.00 0.03 0.08 -0.04 2.88 2.95 2kj4A8 ASN 49 HB3 0.01 -0.00 0.09 -0.04 2.79 2.85 2kj4A8 ASN 49 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 2kj4A8 ASN 49 HD22 0.04 0.03 -0.05 -0.04 7.74 7.72 2kj4A8 LYS 50 H 0.02 0.05 -0.83 -0.55 8.42 7.10 2kj4A8 LYS 50 HA -0.05 0.20 0.64 -0.75 4.32 4.36 2kj4A8 LYS 50 HB2 -0.04 0.08 -0.07 -0.04 1.87 1.79 2kj4A8 LYS 50 HB3 -0.14 -0.00 0.07 -0.04 1.79 1.68 2kj4A8 LYS 50 HG2 0.01 -0.15 -0.16 -0.04 1.46 1.12 2kj4A8 LYS 50 HG3 -0.12 -0.02 -0.03 -0.04 1.46 1.25 2kj4A8 LYS 50 HD2 -0.09 0.08 0.17 -0.04 1.69 1.81 2kj4A8 LYS 50 HD3 -0.04 0.05 -0.06 -0.04 1.68 1.59 2kj4A8 LYS 50 HE2 -0.01 -0.07 -0.09 -0.04 2.99 2.78 2kj4A8 LYS 50 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 2kj4A8 ASN 51 H -0.03 0.37 -0.33 -0.55 8.53 8.00 2kj4A8 ASN 51 HA -0.02 0.04 0.30 -0.75 4.76 4.32 2kj4A8 ASN 51 HB2 -0.04 0.02 -0.20 -0.04 2.88 2.62 2kj4A8 ASN 51 HB3 -0.04 0.11 0.24 -0.04 2.79 3.05 2kj4A8 ASN 51 HD21 0.02 0.02 0.12 -0.04 7.03 7.15 2kj4A8 ASN 51 HD22 0.03 -0.05 0.02 -0.04 7.74 7.69 2kj4A8 LEU 52 H -0.07 0.17 -0.10 -0.55 8.37 7.82 2kj4A8 LEU 52 HA -0.48 0.16 0.43 -0.75 4.35 3.71 2kj4A8 LEU 52 HB2 -0.16 0.03 0.01 -0.04 1.64 1.47 2kj4A8 LEU 52 HB3 -0.04 -0.08 0.18 -0.04 1.64 1.66 2kj4A8 LEU 52 HG -0.64 0.00 -0.05 -0.04 1.64 0.90 2kj4A8 LEU 52 HD13 -1.42 0.00 -0.06 -0.04 0.93 -0.59 2kj4A8 LEU 52 HD23 0.20 -0.02 -0.22 -0.04 0.89 0.82 2kj4A8 LYS 53 H -0.00 0.50 0.27 -0.55 8.42 8.63 2kj4A8 LYS 53 HA 0.12 0.14 1.07 -0.75 4.32 4.90 2kj4A8 LYS 53 HB2 0.12 0.09 -0.03 -0.04 1.87 2.02 2kj4A8 LYS 53 HB3 0.06 -0.11 0.03 -0.04 1.79 1.73 2kj4A8 LYS 53 HG2 0.04 0.01 -0.22 -0.04 1.46 1.25 2kj4A8 LYS 53 HG3 0.02 -0.01 -0.57 -0.04 1.46 0.86 2kj4A8 LYS 53 HD2 0.06 0.07 -0.05 -0.04 1.69 1.72 2kj4A8 LYS 53 HD3 0.05 -0.05 -0.04 -0.04 1.68 1.59 2kj4A8 LYS 53 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2kj4A8 LYS 53 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 2kj4A8 LYS 54 H 0.04 0.10 0.17 -0.55 8.42 8.18 2kj4A8 LYS 54 HA -0.12 0.01 0.35 -0.75 4.32 3.81 2kj4A8 LYS 54 HB2 -1.28 0.22 0.03 -0.04 1.87 0.79 2kj4A8 LYS 54 HB3 -0.69 -0.07 0.18 -0.04 1.79 1.18 2kj4A8 LYS 54 HG2 -0.14 -0.03 -0.10 -0.04 1.46 1.15 2kj4A8 LYS 54 HG3 -0.39 0.06 -0.03 -0.04 1.46 1.07 2kj4A8 LYS 54 HD2 -0.15 0.01 0.04 -0.04 1.69 1.55 2kj4A8 LYS 54 HD3 -0.09 -0.04 0.09 -0.04 1.68 1.59 2kj4A8 LYS 54 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2kj4A8 LYS 54 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2kj4A8 ASN 55 H -0.47 0.17 0.08 -0.55 8.53 7.77 2kj4A8 ASN 55 HA -0.41 0.25 0.67 -0.75 4.76 4.52 2kj4A8 ASN 55 HB2 -0.18 0.10 -0.46 -0.04 2.88 2.30 2kj4A8 ASN 55 HB3 -0.18 -0.14 -0.26 -0.04 2.79 2.17 2kj4A8 ASN 55 HD21 -0.09 0.01 0.00 -0.04 7.03 6.91 2kj4A8 ASN 55 HD22 -0.16 -0.13 -0.02 -0.04 7.74 7.38 2kj4A8 TYR 56 H 0.14 0.29 -0.12 -0.55 8.29 8.05 2kj4A8 TYR 56 HA 0.10 0.34 0.65 -0.75 4.56 4.89 2kj4A8 TYR 56 HB2 0.19 0.12 0.13 -0.04 3.06 3.46 2kj4A8 TYR 56 HB3 0.09 0.18 0.02 -0.04 2.98 3.23 2kj4A8 TYR 56 HD2 0.05 0.11 -0.21 -0.04 7.15 7.06 2kj4A8 TYR 56 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 2kj4A8 CYS 57 H 0.28 0.29 0.10 -0.55 8.50 8.63 2kj4A8 CYS 57 HA 0.20 0.15 0.44 -0.75 4.58 4.62 2kj4A8 CYS 57 HB2 0.23 -0.08 0.02 -0.04 2.97 3.11 2kj4A8 CYS 57 HB3 0.13 -0.03 -0.24 -0.04 2.97 2.79 2kj4A8 ARG 58 H 0.15 0.36 0.44 -0.55 8.46 8.86 2kj4A8 ARG 58 HA 0.04 0.38 1.01 -0.75 4.34 5.01 2kj4A8 ARG 58 HB2 -0.75 -0.11 0.05 -0.04 1.90 1.05 2kj4A8 ARG 58 HB3 -0.34 0.05 0.04 -0.04 1.80 1.51 2kj4A8 ARG 58 HG2 0.31 0.26 -0.31 -0.04 1.67 1.89 2kj4A8 ARG 58 HG3 -0.19 -0.10 0.06 -0.04 1.67 1.39 2kj4A8 ARG 58 HD2 0.07 0.31 0.07 -0.04 3.22 3.62 2kj4A8 ARG 58 HD3 0.14 -0.12 -0.07 -0.04 3.22 3.13 2kj4A8 ASN 59 H -0.13 0.43 0.01 -0.55 8.53 8.30 2kj4A8 ASN 59 HA -0.15 0.09 0.76 -0.75 4.76 4.70 2kj4A8 ASN 59 HB2 0.05 0.04 -0.30 -0.04 2.88 2.64 2kj4A8 ASN 59 HB3 0.02 -0.03 -0.52 -0.04 2.79 2.22 2kj4A8 ASN 59 HD21 0.09 0.37 -0.34 -0.04 7.03 7.10 2kj4A8 ASN 59 HD22 0.09 0.31 -0.42 -0.04 7.74 7.68 2kj4A8 PRO 60 HA -0.15 0.24 0.76 -0.51 4.44 4.79 2kj4A8 PRO 60 HB2 -0.27 0.04 -0.05 -0.04 2.28 1.95 2kj4A8 PRO 60 HB3 -0.29 0.10 0.02 -0.04 2.02 1.81 2kj4A8 PRO 60 HG2 0.13 -0.03 0.05 -0.04 2.03 2.15 2kj4A8 PRO 60 HG3 -0.50 0.11 -0.02 -0.04 2.03 1.59 2kj4A8 PRO 60 HD2 -0.10 0.04 0.11 -0.04 3.68 3.69 2kj4A8 PRO 60 HD3 -0.73 0.22 -0.28 -0.04 3.65 2.82 2kj4A8 ASP 61 H 0.11 0.15 0.00 -0.55 8.40 8.11 2kj4A8 ASP 61 HA -0.05 0.07 0.18 -0.75 4.63 4.08 2kj4A8 ASP 61 HB2 0.13 -0.16 -0.04 -0.04 2.71 2.60 2kj4A8 ASP 61 HB3 0.01 0.07 -0.11 -0.04 2.70 2.63 2kj4A8 ARG 62 H 0.03 -0.00 -0.62 -0.55 8.46 7.32 2kj4A8 ARG 62 HA 0.03 0.04 0.19 -0.75 4.34 3.84 2kj4A8 ARG 62 HB2 -0.01 0.24 0.50 -0.04 1.90 2.59 2kj4A8 ARG 62 HB3 0.01 -0.04 0.21 -0.04 1.80 1.94 2kj4A8 ARG 62 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 2kj4A8 ARG 62 HG3 -0.01 0.11 -0.10 -0.04 1.67 1.63 2kj4A8 ARG 62 HD2 0.00 -0.04 0.04 -0.04 3.22 3.19 2kj4A8 ARG 62 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2kj4A8 ASP 63 H 0.10 -0.12 -0.10 -0.55 8.40 7.73 2kj4A8 ASP 63 HA 0.01 0.15 0.49 -0.75 4.63 4.53 2kj4A8 ASP 63 HB2 0.08 -0.07 0.04 -0.04 2.71 2.71 2kj4A8 ASP 63 HB3 0.23 0.20 -0.04 -0.04 2.70 3.05 2kj4A8 LEU 64 H 0.12 0.08 0.12 -0.55 8.37 8.15 2kj4A8 LEU 64 HA 0.05 0.09 0.33 -0.75 4.35 4.06 2kj4A8 LEU 64 HB2 0.07 -0.03 0.13 -0.04 1.64 1.77 2kj4A8 LEU 64 HB3 0.10 -0.03 0.13 -0.04 1.64 1.81 2kj4A8 LEU 64 HG -0.01 0.05 -0.13 -0.04 1.64 1.51 2kj4A8 LEU 64 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 2kj4A8 LEU 64 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 2kj4A8 ARG 65 H 0.21 0.07 -0.02 -0.55 8.46 8.16 2kj4A8 ARG 65 HA 0.09 0.37 0.59 -0.75 4.34 4.64 2kj4A8 ARG 65 HB2 0.06 0.06 0.12 -0.04 1.90 2.11 2kj4A8 ARG 65 HB3 0.03 0.07 -0.11 -0.04 1.80 1.75 2kj4A8 ARG 65 HG2 0.03 -0.17 -0.09 -0.04 1.67 1.40 2kj4A8 ARG 65 HG3 0.27 0.07 -0.08 -0.04 1.67 1.89 2kj4A8 ARG 65 HD2 0.03 0.13 0.05 -0.04 3.22 3.40 2kj4A8 ARG 65 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.10 2kj4A8 PRO 66 HA 0.10 0.10 0.30 -0.51 4.44 4.43 2kj4A8 PRO 66 HB2 0.03 -0.07 -0.21 -0.04 2.28 1.99 2kj4A8 PRO 66 HB3 0.06 0.11 -0.46 -0.04 2.02 1.69 2kj4A8 PRO 66 HG2 -0.03 -0.00 0.05 -0.04 2.03 2.01 2kj4A8 PRO 66 HG3 0.07 0.08 -0.03 -0.04 2.03 2.11 2kj4A8 PRO 66 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 2kj4A8 PRO 66 HD3 0.05 0.35 0.22 -0.04 3.65 4.24 2kj4A8 TRP 67 H -0.23 0.73 0.33 -0.55 7.97 8.25 2kj4A8 TRP 67 HA 0.14 -0.06 0.90 -0.75 4.62 4.84 2kj4A8 TRP 67 HB2 0.04 0.12 0.11 -0.04 3.23 3.47 2kj4A8 TRP 67 HB3 0.05 0.01 -0.15 -0.04 3.23 3.09 2kj4A8 TRP 67 HD1 -0.09 0.15 0.08 -0.04 7.22 7.32 2kj4A8 TRP 67 HE1 -0.22 -0.19 0.03 -0.04 10.20 9.78 2kj4A8 TRP 67 HE3 -0.33 0.10 -0.28 -0.04 7.59 7.04 2kj4A8 TRP 67 HZ2 -0.62 -0.06 -0.04 -0.04 7.44 6.67 2kj4A8 TRP 67 HZ3 -2.28 0.03 -0.21 -0.04 7.13 4.62 2kj4A8 TRP 67 HH2 -1.49 0.00 -0.08 -0.04 7.19 5.58 2kj4A8 CYS 68 H 0.48 0.60 0.28 -0.55 8.50 9.30 2kj4A8 CYS 68 HA -0.47 0.15 0.57 -0.75 4.58 4.07 2kj4A8 CYS 68 HB2 0.05 -0.10 -0.51 -0.04 2.97 2.37 2kj4A8 CYS 68 HB3 -0.03 0.03 -0.25 -0.04 2.97 2.68 2kj4A8 PHE 69 H -0.59 0.24 0.15 -0.55 8.34 7.59 2kj4A8 PHE 69 HA 0.18 0.08 0.92 -0.75 4.62 5.04 2kj4A8 PHE 69 HB2 -0.46 0.07 0.12 -0.04 3.15 2.84 2kj4A8 PHE 69 HB3 -0.02 0.17 0.06 -0.04 3.06 3.23 2kj4A8 PHE 69 HD2 -0.43 0.29 0.06 -0.04 7.28 7.15 2kj4A8 PHE 69 HE2 0.12 -0.03 -0.07 -0.04 7.38 7.36 2kj4A8 PHE 69 HZ 0.30 -0.09 -0.07 -0.04 7.32 7.42 2kj4A8 THR 70 H 0.28 0.36 0.06 -0.55 8.28 8.44 2kj4A8 THR 70 HA 0.09 0.22 0.60 -0.75 4.39 4.55 2kj4A8 THR 70 HB 0.12 -0.25 0.06 -0.04 4.32 4.20 2kj4A8 THR 70 HG23 0.07 -0.04 -0.18 -0.04 1.22 1.03 2kj4A8 THR 71 H 0.04 0.54 0.20 -0.55 8.28 8.51 2kj4A8 THR 71 HA -0.03 0.20 0.74 -0.75 4.39 4.55 2kj4A8 THR 71 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 2kj4A8 THR 71 HG23 -0.03 0.01 -0.30 -0.04 1.22 0.86 2kj4A8 ASP 72 H 0.06 -0.03 -0.13 -0.55 8.40 7.76 2kj4A8 ASP 72 HA -0.00 0.16 0.60 -0.75 4.63 4.63 2kj4A8 ASP 72 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 2kj4A8 ASP 72 HB3 0.05 -0.04 0.11 -0.04 2.70 2.78 2kj4A8 PRO 73 HA -0.08 0.19 0.33 -0.51 4.44 4.36 2kj4A8 PRO 73 HB2 0.01 0.02 -0.04 -0.04 2.28 2.22 2kj4A8 PRO 73 HB3 -0.09 0.06 0.05 -0.04 2.02 2.01 2kj4A8 PRO 73 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 2kj4A8 PRO 73 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2kj4A8 PRO 73 HD2 -0.00 -0.01 0.24 -0.04 3.68 3.86 2kj4A8 PRO 73 HD3 -0.04 0.29 0.25 -0.04 3.65 4.11 2kj4A8 ASN 74 H 0.05 -0.01 -0.26 -0.55 8.53 7.76 2kj4A8 ASN 74 HA 0.04 0.10 0.34 -0.75 4.76 4.49 2kj4A8 ASN 74 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 2kj4A8 ASN 74 HB3 0.01 -0.07 0.02 -0.04 2.79 2.71 2kj4A8 ASN 74 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.93 2kj4A8 ASN 74 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 2kj4A8 LYS 75 H 0.06 -0.04 -0.22 -0.55 8.42 7.66 2kj4A8 LYS 75 HA -0.07 0.08 0.70 -0.75 4.32 4.28 2kj4A8 LYS 75 HB2 0.03 -0.03 0.01 -0.04 1.87 1.84 2kj4A8 LYS 75 HB3 -0.06 0.00 -0.13 -0.04 1.79 1.57 2kj4A8 LYS 75 HG2 -0.05 -0.04 -0.05 -0.04 1.46 1.28 2kj4A8 LYS 75 HG3 -0.05 -0.05 -0.03 -0.04 1.46 1.29 2kj4A8 LYS 75 HD2 -0.23 0.13 0.06 -0.04 1.69 1.62 2kj4A8 LYS 75 HD3 -0.19 0.01 0.10 -0.04 1.68 1.56 2kj4A8 LYS 75 HE2 -0.17 0.01 0.04 -0.04 2.99 2.83 2kj4A8 LYS 75 HE3 -0.10 0.00 -0.02 -0.04 2.99 2.84 2kj4A8 ARG 76 H -0.13 0.14 0.19 -0.55 8.46 8.11 2kj4A8 ARG 76 HA -0.47 0.30 0.91 -0.75 4.34 4.32 2kj4A8 ARG 76 HB2 0.02 0.05 0.12 -0.04 1.90 2.04 2kj4A8 ARG 76 HB3 0.16 -0.04 0.11 -0.04 1.80 1.99 2kj4A8 ARG 76 HG2 0.30 -0.04 -0.05 -0.04 1.67 1.84 2kj4A8 ARG 76 HG3 -0.09 0.06 0.07 -0.04 1.67 1.67 2kj4A8 ARG 76 HD2 0.14 0.02 0.02 -0.04 3.22 3.35 2kj4A8 ARG 76 HD3 0.28 -0.04 -0.01 -0.04 3.22 3.41 2kj4A8 TRP 77 H -0.25 0.13 0.17 -0.55 7.97 7.48 2kj4A8 TRP 77 HA -0.01 0.05 0.71 -0.75 4.62 4.62 2kj4A8 TRP 77 HB2 -0.16 0.12 0.03 -0.04 3.23 3.18 2kj4A8 TRP 77 HB3 -0.31 0.11 -0.24 -0.04 3.23 2.74 2kj4A8 TRP 77 HD1 -0.17 0.00 -0.16 -0.04 7.22 6.85 2kj4A8 TRP 77 HE1 -0.24 0.02 -0.05 -0.04 10.20 9.89 2kj4A8 TRP 77 HE3 -0.37 0.13 -0.46 -0.04 7.59 6.84 2kj4A8 TRP 77 HZ2 -0.32 0.01 -0.05 -0.04 7.44 7.05 2kj4A8 TRP 77 HZ3 -1.86 -0.03 -0.16 -0.04 7.13 5.03 2kj4A8 TRP 77 HH2 -0.81 0.00 -0.05 -0.04 7.19 6.30 2kj4A8 GLU 78 H 0.35 0.70 0.31 -0.55 8.60 9.41 2kj4A8 GLU 78 HA -0.42 0.10 0.62 -0.75 4.29 3.83 2kj4A8 GLU 78 HB2 0.07 -0.02 0.01 -0.04 2.09 2.11 2kj4A8 GLU 78 HB3 0.02 -0.02 0.18 -0.04 1.99 2.13 2kj4A8 GLU 78 HG2 -0.19 0.11 0.10 -0.04 2.34 2.32 2kj4A8 GLU 78 HG3 -0.07 -0.04 -0.43 -0.04 2.34 1.76 2kj4A8 TYR 79 H 0.18 0.10 0.17 -0.55 8.29 8.19 2kj4A8 TYR 79 HA 0.47 0.13 0.69 -0.75 4.56 5.10 2kj4A8 TYR 79 HB2 0.12 -0.09 0.06 -0.04 3.06 3.12 2kj4A8 TYR 79 HB3 0.17 0.22 0.03 -0.04 2.98 3.36 2kj4A8 TYR 79 HD2 0.14 0.07 0.03 -0.04 7.15 7.34 2kj4A8 TYR 79 HE2 0.09 -0.04 0.02 -0.04 6.85 6.88 2kj4A8 CYS 80 H 0.37 0.66 0.41 -0.55 8.50 9.39 2kj4A8 CYS 80 HA 0.15 0.01 0.92 -0.75 4.58 4.90 2kj4A8 CYS 80 HB2 0.17 -0.09 -0.25 -0.04 2.97 2.76 2kj4A8 CYS 80 HB3 0.11 0.10 -0.25 -0.04 2.97 2.88 2kj4A8 ASP 81 H 0.07 0.21 -0.13 -0.55 8.40 8.00 2kj4A8 ASP 81 HA 0.03 0.18 0.84 -0.75 4.63 4.92 2kj4A8 ASP 81 HB2 0.04 -0.07 0.04 -0.04 2.71 2.67 2kj4A8 ASP 81 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 2kj4A8 ILE 82 H -0.03 0.32 -0.01 -0.55 8.25 7.98 2kj4A8 ILE 82 HA -0.18 0.10 0.45 -0.75 4.18 3.80 2kj4A8 ILE 82 HB -0.16 -0.01 0.04 -0.04 1.89 1.73 2kj4A8 ILE 82 HG12 -0.05 0.09 -0.31 -0.04 1.49 1.18 2kj4A8 ILE 82 HG13 -0.17 0.02 -0.08 -0.04 1.21 0.94 2kj4A8 ILE 82 HG23 -0.75 0.05 -0.12 -0.04 0.93 0.06 2kj4A8 ILE 82 HD13 -0.30 -0.00 -0.23 -0.04 0.88 0.31 2kj4A8 PRO 83 HA -0.03 0.02 0.47 -0.51 4.44 4.39 2kj4A8 PRO 83 HB2 -0.03 -0.17 -0.13 -0.04 2.28 1.91 2kj4A8 PRO 83 HB3 0.01 0.20 0.05 -0.04 2.02 2.23 2kj4A8 PRO 83 HG2 0.04 -0.00 0.01 -0.04 2.03 2.04 2kj4A8 PRO 83 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2kj4A8 PRO 83 HD2 -0.16 0.03 0.16 -0.04 3.68 3.66 2kj4A8 PRO 83 HD3 -0.04 0.30 0.17 -0.04 3.65 4.03 2kj4A8 ARG 84 H -0.02 0.21 0.23 -0.55 8.46 8.32 2kj4A8 ARG 84 HA -0.03 0.05 1.08 -0.75 4.34 4.69 2kj4A8 ARG 84 HB2 -0.02 0.08 0.01 -0.04 1.90 1.93 2kj4A8 ARG 84 HB3 -0.03 0.14 -0.07 -0.04 1.80 1.80 2kj4A8 ARG 84 HG2 -0.02 -0.09 0.13 -0.04 1.67 1.65 2kj4A8 ARG 84 HG3 -0.02 0.01 -0.14 -0.04 1.67 1.49 2kj4A8 ARG 84 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 2kj4A8 ARG 84 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 2kj4A8 CYS 85 H -0.01 0.26 0.14 -0.55 8.50 8.34 2kj4A8 CYS 85 HA -0.01 0.17 0.98 -0.75 4.58 4.96 2kj4A8 CYS 85 HB2 -0.01 0.09 0.15 -0.04 2.97 3.15 2kj4A8 CYS 85 HB3 -0.02 -0.09 0.03 -0.04 2.97 2.86 2kj4A8 ALA 86 H -0.01 0.21 0.12 -0.55 8.40 8.17 2kj4A8 ALA 86 HA -0.02 0.12 0.19 -0.75 4.34 3.88 2kj4A8 ALA 86 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2kj4A8 ALA 87 H -0.02 -0.01 -1.04 -0.55 8.40 6.79 2kj4A8 ALA 87 HA -0.02 0.26 0.76 -0.75 4.34 4.59 2kj4A8 ALA 87 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32