============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 -18.062 -8.049 -23.909 -99.200 -91.000 HIS 4 0.900 -10.203 -4.289 -23.333 -99.200 -91.000 HIS 5 0.900 -13.563 -12.079 -23.464 -99.200 -91.000 HIS 6 0.900 -5.493 -8.550 -21.835 -99.200 -91.000 HIS 7 0.900 -9.648 -13.922 -18.488 -99.200 -91.000 HIS 8 0.900 -0.321 -14.137 -22.254 -99.200 -91.000 HIS 10 0.900 2.673 -14.864 -17.193 -99.200 -91.000 HIS 16 0.900 -5.373 -8.527 -5.440 -99.200 -91.000 HIS 18 0.900 -9.221 -2.535 -1.588 -99.200 -91.000 HIS 21 0.900 -4.785 11.830 -1.113 -99.200 -91.000 PHE 27 1.000 -7.205 7.258 -5.073 -99.200 -91.000 PHE 33 1.000 1.912 -0.888 -5.082 -99.200 -91.000 TRP 47 1.040 14.320 11.679 1.613 -99.200 -91.000 TRP6 47 1.020 16.636 11.300 1.387 -99.200 -91.000 TYR 62 0.840 -7.044 2.166 10.120 -99.200 -91.000 PHE 81 1.000 8.180 -15.785 5.748 -99.200 -91.000 PHE 82 1.000 4.277 -10.035 10.862 -99.200 -91.000 PHE 85 1.000 -5.301 -10.275 6.985 -99.200 -91.000 PHE 88 1.000 -2.024 -6.879 4.761 -99.200 -91.000 HIS 91 0.900 -8.415 6.728 5.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj6A1 MET 1 HA 0.01 -0.10 0.18 -0.75 4.52 3.86 2kj6A1 MET 1 HB2 0.03 -0.05 0.05 -0.04 2.15 2.14 2kj6A1 MET 1 HB3 0.02 -0.03 0.06 -0.04 2.03 2.04 2kj6A1 MET 1 HG2 0.04 0.12 -0.25 -0.04 2.63 2.50 2kj6A1 MET 1 HG3 0.03 -0.03 -0.02 -0.04 2.56 2.50 2kj6A1 MET 1 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.07 2kj6A1 GLY 2 H 0.01 0.01 0.02 -0.55 8.43 7.93 2kj6A1 GLY 2 HA2 -0.00 0.26 0.86 -0.51 4.01 4.62 2kj6A1 GLY 2 HA3 -0.08 -0.06 0.35 -0.51 4.01 3.71 2kj6A1 HIS 3 H -0.36 0.20 0.10 -0.55 8.41 7.80 2kj6A1 HIS 3 HA -0.01 0.12 0.79 -0.75 4.63 4.78 2kj6A1 HIS 3 HB2 -0.04 0.05 -0.06 -0.04 3.26 3.16 2kj6A1 HIS 3 HB3 -0.03 0.10 -0.12 -0.04 3.20 3.12 2kj6A1 HIS 3 HD2 -0.08 -0.01 -0.07 -0.04 6.97 6.76 2kj6A1 HIS 3 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2kj6A1 HIS 4 H -0.07 0.17 0.11 -0.55 8.41 8.08 2kj6A1 HIS 4 HA 0.08 0.12 0.74 -0.75 4.63 4.82 2kj6A1 HIS 4 HB2 0.01 -0.00 0.01 -0.04 3.26 3.23 2kj6A1 HIS 4 HB3 0.01 0.01 0.04 -0.04 3.20 3.21 2kj6A1 HIS 4 HD2 0.18 -0.04 -0.12 -0.04 6.97 6.94 2kj6A1 HIS 4 HE1 0.02 0.03 0.03 -0.04 7.75 7.78 2kj6A1 HIS 5 H 0.01 0.19 0.06 -0.55 8.41 8.12 2kj6A1 HIS 5 HA -0.00 0.15 0.77 -0.75 4.63 4.79 2kj6A1 HIS 5 HB2 0.03 -0.01 0.01 -0.04 3.26 3.26 2kj6A1 HIS 5 HB3 0.06 0.07 -0.14 -0.04 3.20 3.15 2kj6A1 HIS 5 HD2 0.14 0.28 0.02 -0.04 6.97 7.36 2kj6A1 HIS 5 HE1 0.09 -0.01 0.04 -0.04 7.75 7.83 2kj6A1 HIS 6 H 0.10 0.23 -0.01 -0.55 8.41 8.18 2kj6A1 HIS 6 HA -0.08 0.18 0.95 -0.75 4.63 4.92 2kj6A1 HIS 6 HB2 -0.06 0.04 -0.03 -0.04 3.26 3.17 2kj6A1 HIS 6 HB3 -0.06 -0.01 -0.04 -0.04 3.20 3.05 2kj6A1 HIS 6 HD2 0.13 -0.02 -0.02 -0.04 6.97 7.02 2kj6A1 HIS 6 HE1 -0.02 0.02 0.01 -0.04 7.75 7.71 2kj6A1 HIS 7 H 0.10 0.24 0.09 -0.55 8.41 8.29 2kj6A1 HIS 7 HA -0.03 0.18 0.92 -0.75 4.63 4.95 2kj6A1 HIS 7 HB2 0.05 0.01 0.14 -0.04 3.26 3.42 2kj6A1 HIS 7 HB3 0.03 -0.01 -0.03 -0.04 3.20 3.15 2kj6A1 HIS 7 HD2 0.00 0.02 -0.05 -0.04 6.97 6.90 2kj6A1 HIS 7 HE1 0.09 0.02 -0.08 -0.04 7.75 7.73 2kj6A1 HIS 8 H 0.14 0.27 0.03 -0.55 8.41 8.30 2kj6A1 HIS 8 HA 0.06 0.15 0.94 -0.75 4.63 5.03 2kj6A1 HIS 8 HB2 0.11 -0.01 -0.03 -0.04 3.26 3.29 2kj6A1 HIS 8 HB3 0.16 0.02 0.05 -0.04 3.20 3.39 2kj6A1 HIS 8 HD2 0.06 0.06 0.02 -0.04 6.97 7.05 2kj6A1 HIS 8 HE1 0.08 -0.01 -0.02 -0.04 7.75 7.76 2kj6A1 SER 9 H -0.09 0.17 0.04 -0.55 8.46 8.03 2kj6A1 SER 9 HA -0.00 -0.01 0.20 -0.75 4.49 3.93 2kj6A1 SER 9 HB2 -0.09 0.00 -0.01 -0.04 3.95 3.81 2kj6A1 SER 9 HB3 -0.05 0.03 0.06 -0.04 3.93 3.92 2kj6A1 HIS 10 H 0.06 0.18 0.11 -0.55 8.41 8.21 2kj6A1 HIS 10 HA -0.00 0.06 0.52 -0.75 4.63 4.45 2kj6A1 HIS 10 HB2 0.03 0.10 0.03 -0.04 3.26 3.39 2kj6A1 HIS 10 HB3 0.02 -0.07 0.02 -0.04 3.20 3.13 2kj6A1 HIS 10 HD2 0.00 -0.05 0.02 -0.04 6.97 6.90 2kj6A1 HIS 10 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.64 2kj6A1 GLY 11 H 0.06 0.17 0.01 -0.55 8.43 8.12 2kj6A1 GLY 11 HA2 0.06 0.14 0.65 -0.51 4.01 4.34 2kj6A1 GLY 11 HA3 0.04 0.02 0.40 -0.51 4.01 3.95 2kj6A1 ASP 12 H 0.08 0.52 -0.02 -0.55 8.40 8.43 2kj6A1 ASP 12 HA 0.04 0.07 0.47 -0.75 4.63 4.46 2kj6A1 ASP 12 HB2 0.03 0.01 -0.02 -0.04 2.71 2.69 2kj6A1 ASP 12 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 2kj6A1 ASP 13 H 0.03 0.12 0.09 -0.55 8.40 8.10 2kj6A1 ASP 13 HA 0.03 0.21 0.83 -0.75 4.63 4.94 2kj6A1 ASP 13 HB2 0.04 0.07 0.03 -0.04 2.71 2.80 2kj6A1 ASP 13 HB3 0.04 -0.05 0.21 -0.04 2.70 2.85 2kj6A1 SER 14 H -0.01 0.39 0.13 -0.55 8.46 8.42 2kj6A1 SER 14 HA 0.03 0.09 0.58 -0.75 4.49 4.43 2kj6A1 SER 14 HB2 -0.05 0.01 -0.16 -0.04 3.95 3.71 2kj6A1 SER 14 HB3 -0.03 -0.03 -0.26 -0.04 3.93 3.56 2kj6A1 VAL 15 H 0.04 0.49 0.33 -0.55 8.24 8.55 2kj6A1 VAL 15 HA -0.13 0.23 0.84 -0.75 4.13 4.32 2kj6A1 VAL 15 HB 0.17 0.02 0.04 -0.04 2.12 2.31 2kj6A1 VAL 15 HG13 0.16 0.00 0.01 -0.04 0.97 1.10 2kj6A1 VAL 15 HG23 0.20 0.00 0.04 -0.04 0.95 1.15 2kj6A1 HIS 16 H 0.04 0.73 0.32 -0.55 8.41 8.95 2kj6A1 HIS 16 HA 0.06 0.21 0.63 -0.75 4.63 4.78 2kj6A1 HIS 16 HB2 0.12 0.01 0.13 -0.04 3.26 3.49 2kj6A1 HIS 16 HB3 0.07 -0.02 -0.01 -0.04 3.20 3.20 2kj6A1 HIS 16 HD2 -0.00 0.03 -0.14 -0.04 6.97 6.81 2kj6A1 HIS 16 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 2kj6A1 LEU 17 H 0.20 0.46 -0.06 -0.55 8.37 8.43 2kj6A1 LEU 17 HA 0.30 -0.06 0.52 -0.75 4.35 4.35 2kj6A1 LEU 17 HB2 0.38 0.09 0.17 -0.04 1.64 2.24 2kj6A1 LEU 17 HB3 0.24 -0.00 -0.05 -0.04 1.64 1.79 2kj6A1 LEU 17 HG 0.29 0.03 -0.04 -0.04 1.64 1.88 2kj6A1 LEU 17 HD13 0.17 0.00 -0.04 -0.04 0.93 1.02 2kj6A1 LEU 17 HD23 0.32 -0.05 -0.05 -0.04 0.89 1.06 2kj6A1 HIS 18 H 0.35 0.47 0.27 -0.55 8.41 8.95 2kj6A1 HIS 18 HA 0.09 0.08 0.53 -0.75 4.63 4.58 2kj6A1 HIS 18 HB2 0.11 0.11 0.20 -0.04 3.26 3.64 2kj6A1 HIS 18 HB3 0.09 -0.02 0.01 -0.04 3.20 3.24 2kj6A1 HIS 18 HD2 0.10 0.29 -0.05 -0.04 6.97 7.27 2kj6A1 HIS 18 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 2kj6A1 ILE 19 H 0.11 0.74 0.35 -0.55 8.25 8.89 2kj6A1 ILE 19 HA 0.19 0.07 0.74 -0.75 4.18 4.42 2kj6A1 ILE 19 HB 0.21 0.06 0.29 -0.04 1.89 2.40 2kj6A1 ILE 19 HG12 0.17 -0.07 -0.05 -0.04 1.49 1.50 2kj6A1 ILE 19 HG13 0.22 0.19 0.05 -0.04 1.21 1.63 2kj6A1 ILE 19 HG23 0.20 -0.03 -0.11 -0.04 0.93 0.94 2kj6A1 ILE 19 HD13 0.33 -0.02 0.02 -0.04 0.88 1.17 2kj6A1 THR 20 H 0.24 0.84 0.43 -0.55 8.28 9.24 2kj6A1 THR 20 HA 0.44 0.22 1.10 -0.75 4.39 5.40 2kj6A1 THR 20 HB 0.34 0.01 -0.04 -0.04 4.32 4.60 2kj6A1 THR 20 HG23 0.22 0.01 -0.19 -0.04 1.22 1.23 2kj6A1 HIS 21 H 0.34 0.19 0.15 -0.55 8.41 8.54 2kj6A1 HIS 21 HA -0.05 0.10 0.81 -0.75 4.63 4.74 2kj6A1 HIS 21 HB2 -0.37 0.06 0.08 -0.04 3.26 3.00 2kj6A1 HIS 21 HB3 -0.42 -0.02 0.17 -0.04 3.20 2.89 2kj6A1 HIS 21 HD2 -0.09 0.01 0.12 -0.04 6.97 6.96 2kj6A1 HIS 21 HE1 -0.10 0.07 -0.02 -0.04 7.75 7.66 2kj6A1 ALA 22 H -0.04 0.35 0.31 -0.55 8.40 8.47 2kj6A1 ALA 22 HA 0.03 0.14 0.20 -0.75 4.34 3.95 2kj6A1 ALA 22 HB3 -0.20 0.02 0.13 -0.04 1.41 1.31 2kj6A1 ASN 23 H -0.65 -0.04 -0.53 -0.55 8.53 6.76 2kj6A1 ASN 23 HA -0.18 0.10 0.49 -0.75 4.76 4.42 2kj6A1 ASN 23 HB2 -0.71 -0.04 -0.03 -0.04 2.88 2.07 2kj6A1 ASN 23 HB3 -0.23 0.01 0.05 -0.04 2.79 2.57 2kj6A1 ASN 23 HD21 -0.11 -0.00 -0.00 -0.04 7.03 6.87 2kj6A1 ASN 23 HD22 -0.06 0.04 -0.03 -0.04 7.74 7.65 2kj6A1 LEU 24 H -0.14 0.51 -0.21 -0.55 8.37 7.98 2kj6A1 LEU 24 HA -0.01 0.16 0.86 -0.75 4.35 4.60 2kj6A1 LEU 24 HB2 0.07 0.05 -0.04 -0.04 1.64 1.67 2kj6A1 LEU 24 HB3 0.11 -0.09 -0.13 -0.04 1.64 1.49 2kj6A1 LEU 24 HG -0.00 0.07 -0.10 -0.04 1.64 1.57 2kj6A1 LEU 24 HD13 -0.17 -0.05 -0.19 -0.04 0.93 0.48 2kj6A1 LEU 24 HD23 0.16 -0.00 -0.04 -0.04 0.89 0.97 2kj6A1 LYS 25 H 0.05 0.11 0.08 -0.55 8.42 8.10 2kj6A1 LYS 25 HA 0.06 0.14 0.43 -0.75 4.32 4.20 2kj6A1 LYS 25 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 2kj6A1 LYS 25 HB3 0.05 -0.06 0.12 -0.04 1.79 1.85 2kj6A1 LYS 25 HG2 0.04 0.00 -0.14 -0.04 1.46 1.32 2kj6A1 LYS 25 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 2kj6A1 LYS 25 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2kj6A1 LYS 25 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2kj6A1 LYS 25 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2kj6A1 LYS 25 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2kj6A1 SER 26 H 0.09 0.09 -0.10 -0.55 8.46 8.00 2kj6A1 SER 26 HA 0.12 0.21 0.75 -0.75 4.49 4.82 2kj6A1 SER 26 HB2 0.06 0.07 -0.13 -0.04 3.95 3.91 2kj6A1 SER 26 HB3 0.06 -0.03 0.11 -0.04 3.93 4.03 2kj6A1 PHE 27 H 0.26 0.27 -0.12 -0.55 8.34 8.19 2kj6A1 PHE 27 HA 0.06 0.18 0.92 -0.75 4.62 5.02 2kj6A1 PHE 27 HB2 0.10 0.05 0.06 -0.04 3.15 3.32 2kj6A1 PHE 27 HB3 0.12 -0.14 0.36 -0.04 3.06 3.35 2kj6A1 PHE 27 HD2 0.08 0.08 0.07 -0.04 7.28 7.47 2kj6A1 PHE 27 HE2 0.05 0.01 -0.02 -0.04 7.38 7.38 2kj6A1 PHE 27 HZ 0.04 0.01 -0.03 -0.04 7.32 7.29 2kj6A1 SER 28 H -0.10 0.26 -0.09 -0.55 8.46 7.98 2kj6A1 SER 28 HA -0.07 0.10 0.46 -0.75 4.49 4.23 2kj6A1 SER 28 HB2 -0.09 -0.00 0.05 -0.04 3.95 3.87 2kj6A1 SER 28 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.87 2kj6A1 ALA 29 H -0.21 0.51 0.08 -0.55 8.40 8.23 2kj6A1 ALA 29 HA -0.26 0.18 0.86 -0.75 4.34 4.37 2kj6A1 ALA 29 HB3 -0.38 0.03 0.07 -0.04 1.41 1.10 2kj6A1 ASP 30 H -0.25 0.20 -0.16 -0.55 8.40 7.65 2kj6A1 ASP 30 HA -0.12 0.46 0.77 -0.75 4.63 4.99 2kj6A1 ASP 30 HB2 -0.08 0.01 -0.19 -0.04 2.71 2.41 2kj6A1 ASP 30 HB3 -1.03 -0.03 -0.12 -0.04 2.70 1.49 2kj6A1 ALA 31 H -0.00 0.46 0.08 -0.55 8.40 8.39 2kj6A1 ALA 31 HA -0.17 0.07 0.59 -0.75 4.34 4.08 2kj6A1 ALA 31 HB3 -0.31 0.01 0.01 -0.04 1.41 1.08 2kj6A1 ARG 32 H -0.20 0.12 0.16 -0.55 8.46 7.99 2kj6A1 ARG 32 HA -0.12 0.39 0.69 -0.75 4.34 4.54 2kj6A1 ARG 32 HB2 -0.08 -0.03 -0.07 -0.04 1.90 1.68 2kj6A1 ARG 32 HB3 -0.03 0.05 0.03 -0.04 1.80 1.81 2kj6A1 ARG 32 HG2 -0.08 0.02 0.13 -0.04 1.67 1.70 2kj6A1 ARG 32 HG3 -0.17 -0.04 0.18 -0.04 1.67 1.60 2kj6A1 ARG 32 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 2kj6A1 ARG 32 HD3 -0.04 -0.00 0.02 -0.04 3.22 3.16 2kj6A1 PHE 33 H 0.03 0.51 0.34 -0.55 8.34 8.66 2kj6A1 PHE 33 HA 0.01 0.15 0.87 -0.75 4.62 4.90 2kj6A1 PHE 33 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 2kj6A1 PHE 33 HB3 0.02 0.02 -0.00 -0.04 3.06 3.05 2kj6A1 PHE 33 HD2 0.03 -0.02 0.02 -0.04 7.28 7.28 2kj6A1 PHE 33 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 2kj6A1 PHE 33 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.26 2kj6A1 SER 34 H 0.16 0.17 0.15 -0.55 8.46 8.39 2kj6A1 SER 34 HA 0.07 0.32 0.79 -0.75 4.49 4.92 2kj6A1 SER 34 HB2 0.06 0.06 0.18 -0.04 3.95 4.21 2kj6A1 SER 34 HB3 0.07 -0.06 0.20 -0.04 3.93 4.10 2kj6A1 PRO 35 HA 0.08 0.14 0.33 -0.51 4.44 4.48 2kj6A1 PRO 35 HB2 0.12 -0.34 0.19 -0.04 2.28 2.20 2kj6A1 PRO 35 HB3 0.13 0.09 0.14 -0.04 2.02 2.34 2kj6A1 PRO 35 HG2 0.08 0.06 -0.05 -0.04 2.03 2.08 2kj6A1 PRO 35 HG3 0.09 0.09 -0.02 -0.04 2.03 2.15 2kj6A1 PRO 35 HD2 0.06 0.27 0.15 -0.04 3.68 4.11 2kj6A1 PRO 35 HD3 0.07 0.09 0.26 -0.04 3.65 4.04 2kj6A1 GLN 36 H 0.05 0.13 -0.94 -0.55 8.47 7.16 2kj6A1 GLN 36 HA 0.02 0.12 0.75 -0.75 4.36 4.50 2kj6A1 GLN 36 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 2kj6A1 GLN 36 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2kj6A1 GLN 36 HG2 0.04 -0.06 -0.11 -0.04 2.40 2.22 2kj6A1 GLN 36 HG3 0.02 0.04 -0.01 -0.04 2.39 2.39 2kj6A1 GLN 36 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2kj6A1 GLN 36 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.63 2kj6A1 MET 37 H 0.03 0.25 -0.10 -0.55 8.47 8.10 2kj6A1 MET 37 HA -0.01 0.06 0.71 -0.75 4.52 4.52 2kj6A1 MET 37 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 2kj6A1 MET 37 HB3 -0.02 0.01 0.11 -0.04 2.03 2.09 2kj6A1 MET 37 HG2 -0.08 0.12 -0.18 -0.04 2.63 2.44 2kj6A1 MET 37 HG3 -0.04 -0.05 0.05 -0.04 2.56 2.48 2kj6A1 MET 37 HE3 0.04 0.01 0.03 -0.04 2.10 2.13 2kj6A1 SER 38 H -0.03 0.10 0.17 -0.55 8.46 8.15 2kj6A1 SER 38 HA -0.05 0.27 0.63 -0.75 4.49 4.59 2kj6A1 SER 38 HB2 -0.05 0.29 0.27 -0.04 3.95 4.42 2kj6A1 SER 38 HB3 -0.04 0.11 0.00 -0.04 3.93 3.97 2kj6A1 VAL 39 H -0.08 0.37 0.23 -0.55 8.24 8.21 2kj6A1 VAL 39 HA -0.09 0.10 0.51 -0.75 4.13 3.90 2kj6A1 VAL 39 HB -0.09 -0.00 0.18 -0.04 2.12 2.16 2kj6A1 VAL 39 HG13 -0.09 0.01 -0.01 -0.04 0.97 0.84 2kj6A1 VAL 39 HG23 -0.11 0.03 0.00 -0.04 0.95 0.83 2kj6A1 GLU 40 H -0.07 0.36 0.02 -0.55 8.60 8.37 2kj6A1 GLU 40 HA -0.08 0.07 0.40 -0.75 4.29 3.93 2kj6A1 GLU 40 HB2 -0.07 0.06 0.10 -0.04 2.09 2.14 2kj6A1 GLU 40 HB3 -0.05 -0.02 0.10 -0.04 1.99 1.98 2kj6A1 GLU 40 HG2 -0.06 -0.00 -0.22 -0.04 2.34 2.02 2kj6A1 GLU 40 HG3 -0.08 -0.00 0.04 -0.04 2.34 2.25 2kj6A1 ALA 41 H -0.05 0.10 -0.36 -0.55 8.40 7.54 2kj6A1 ALA 41 HA -0.02 0.08 0.34 -0.75 4.34 3.98 2kj6A1 ALA 41 HB3 -0.03 0.05 0.10 -0.04 1.41 1.49 2kj6A1 VAL 42 H -0.06 0.36 -0.15 -0.55 8.24 7.84 2kj6A1 VAL 42 HA -0.04 0.05 0.29 -0.75 4.13 3.67 2kj6A1 VAL 42 HB -0.12 0.02 0.07 -0.04 2.12 2.05 2kj6A1 VAL 42 HG13 -0.09 0.02 0.03 -0.04 0.97 0.89 2kj6A1 VAL 42 HG23 -0.11 -0.00 -0.01 -0.04 0.95 0.79 2kj6A1 LYS 43 H -0.05 0.36 -0.37 -0.55 8.42 7.81 2kj6A1 LYS 43 HA -0.01 0.07 0.47 -0.75 4.32 4.09 2kj6A1 LYS 43 HB2 -0.08 0.11 0.21 -0.04 1.87 2.07 2kj6A1 LYS 43 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.67 2kj6A1 LYS 43 HG2 -0.07 0.30 0.11 -0.04 1.46 1.76 2kj6A1 LYS 43 HG3 -0.08 -0.05 0.01 -0.04 1.46 1.29 2kj6A1 LYS 43 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.63 2kj6A1 LYS 43 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 2kj6A1 LYS 43 HE2 -0.05 0.07 0.01 -0.04 2.99 2.98 2kj6A1 LYS 43 HE3 -0.07 -0.04 0.00 -0.04 2.99 2.85 2kj6A1 GLU 44 H -0.02 0.47 0.04 -0.55 8.60 8.54 2kj6A1 GLU 44 HA 0.21 0.01 0.40 -0.75 4.29 4.17 2kj6A1 GLU 44 HB2 0.01 0.12 0.15 -0.04 2.09 2.32 2kj6A1 GLU 44 HB3 0.13 -0.00 0.06 -0.04 1.99 2.14 2kj6A1 GLU 44 HG2 -0.33 -0.02 0.05 -0.04 2.34 2.00 2kj6A1 GLU 44 HG3 -0.19 0.01 0.08 -0.04 2.34 2.20 2kj6A1 LYS 45 H 0.04 0.40 -0.38 -0.55 8.42 7.93 2kj6A1 LYS 45 HA 0.06 0.04 0.42 -0.75 4.32 4.09 2kj6A1 LYS 45 HB2 0.02 0.10 0.09 -0.04 1.87 2.04 2kj6A1 LYS 45 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 2kj6A1 LYS 45 HG2 0.02 0.01 -0.16 -0.04 1.46 1.29 2kj6A1 LYS 45 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 2kj6A1 LYS 45 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 2kj6A1 LYS 45 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.63 2kj6A1 LYS 45 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2kj6A1 LYS 45 HE3 -0.00 0.04 -0.13 -0.04 2.99 2.86 2kj6A1 LEU 46 H 0.07 0.42 -0.16 -0.55 8.37 8.15 2kj6A1 LEU 46 HA 0.03 0.11 0.66 -0.75 4.35 4.40 2kj6A1 LEU 46 HB2 0.06 0.12 0.16 -0.04 1.64 1.94 2kj6A1 LEU 46 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 2kj6A1 LEU 46 HG 0.01 0.12 0.09 -0.04 1.64 1.82 2kj6A1 LEU 46 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2kj6A1 LEU 46 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2kj6A1 TRP 47 H 0.24 0.43 -0.08 -0.55 7.97 8.02 2kj6A1 TRP 47 HA -0.02 0.02 0.46 -0.75 4.62 4.33 2kj6A1 TRP 47 HB2 -0.02 0.08 0.09 -0.04 3.23 3.33 2kj6A1 TRP 47 HB3 -0.02 0.01 0.23 -0.04 3.23 3.41 2kj6A1 TRP 47 HD1 -0.02 0.18 0.10 -0.04 7.22 7.44 2kj6A1 TRP 47 HE1 -0.01 -0.03 -0.11 -0.04 10.20 10.01 2kj6A1 TRP 47 HE3 -0.01 0.05 -0.02 -0.04 7.59 7.56 2kj6A1 TRP 47 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 2kj6A1 TRP 47 HZ3 -0.01 0.00 -0.03 -0.04 7.13 7.06 2kj6A1 TRP 47 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.11 2kj6A1 LYS 48 H 0.23 0.72 -0.05 -0.55 8.42 8.76 2kj6A1 LYS 48 HA -0.34 0.04 0.40 -0.75 4.32 3.66 2kj6A1 LYS 48 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 2kj6A1 LYS 48 HB3 0.16 -0.05 0.11 -0.04 1.79 1.96 2kj6A1 LYS 48 HG2 0.11 0.32 0.21 -0.04 1.46 2.05 2kj6A1 LYS 48 HG3 0.02 0.06 -0.11 -0.04 1.46 1.39 2kj6A1 LYS 48 HD2 0.09 -0.06 -0.02 -0.04 1.69 1.66 2kj6A1 LYS 48 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 2kj6A1 LYS 48 HE2 0.01 0.02 -0.06 -0.04 2.99 2.93 2kj6A1 LYS 48 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2kj6A1 LYS 49 H -0.01 0.09 -0.68 -0.55 8.42 7.26 2kj6A1 LYS 49 HA -0.05 0.07 0.43 -0.75 4.32 4.02 2kj6A1 LYS 49 HB2 0.00 0.13 0.16 -0.04 1.87 2.12 2kj6A1 LYS 49 HB3 -0.01 0.00 0.21 -0.04 1.79 1.96 2kj6A1 LYS 49 HG2 -0.02 0.01 -0.15 -0.04 1.46 1.26 2kj6A1 LYS 49 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 2kj6A1 LYS 49 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 2kj6A1 LYS 49 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2kj6A1 LYS 49 HE2 0.01 0.18 0.02 -0.04 2.99 3.16 2kj6A1 LYS 49 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 2kj6A1 CYS 50 H -0.06 0.63 0.10 -0.55 8.50 8.62 2kj6A1 CYS 50 HA -0.06 0.13 0.62 -0.75 4.58 4.52 2kj6A1 CYS 50 HB2 -0.03 -0.01 0.06 -0.04 2.97 2.94 2kj6A1 CYS 50 HB3 -0.04 -0.03 -0.02 -0.04 2.97 2.84 2kj6A1 GLY 51 H -0.22 0.33 0.02 -0.55 8.43 8.01 2kj6A1 GLY 51 HA2 -0.55 0.09 0.36 -0.51 4.01 3.39 2kj6A1 GLY 51 HA3 -0.25 0.07 0.54 -0.51 4.01 3.86 2kj6A1 THR 52 H -0.14 0.20 0.13 -0.55 8.28 7.92 2kj6A1 THR 52 HA -0.01 0.17 0.75 -0.75 4.39 4.54 2kj6A1 THR 52 HB -0.03 0.16 -0.31 -0.04 4.32 4.10 2kj6A1 THR 52 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 2kj6A1 SER 53 H 0.06 0.19 0.12 -0.55 8.46 8.29 2kj6A1 SER 53 HA 0.20 0.13 0.76 -0.75 4.49 4.82 2kj6A1 SER 53 HB2 0.06 -0.05 0.04 -0.04 3.95 3.96 2kj6A1 SER 53 HB3 0.11 0.08 0.06 -0.04 3.93 4.14 2kj6A1 VAL 54 H 0.10 0.24 0.12 -0.55 8.24 8.16 2kj6A1 VAL 54 HA 0.03 0.15 0.59 -0.75 4.13 4.15 2kj6A1 VAL 54 HB 0.01 0.06 0.20 -0.04 2.12 2.35 2kj6A1 VAL 54 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 2kj6A1 VAL 54 HG23 0.03 0.01 0.07 -0.04 0.95 1.01 2kj6A1 ASN 55 H 0.02 0.28 -0.70 -0.55 8.53 7.60 2kj6A1 ASN 55 HA -0.01 0.16 0.42 -0.75 4.76 4.58 2kj6A1 ASN 55 HB2 0.00 -0.02 -0.01 -0.04 2.88 2.81 2kj6A1 ASN 55 HB3 0.01 0.02 0.01 -0.04 2.79 2.79 2kj6A1 ASN 55 HD21 0.00 0.01 -0.26 -0.04 7.03 6.73 2kj6A1 ASN 55 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.60 2kj6A1 SER 56 H 0.01 0.14 -0.07 -0.55 8.46 8.00 2kj6A1 SER 56 HA -0.00 0.16 0.43 -0.75 4.49 4.32 2kj6A1 SER 56 HB2 0.00 -0.04 -0.10 -0.04 3.95 3.78 2kj6A1 SER 56 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2kj6A1 MET 57 H -0.01 0.14 -0.97 -0.55 8.47 7.09 2kj6A1 MET 57 HA -0.01 0.21 1.01 -0.75 4.52 4.98 2kj6A1 MET 57 HB2 -0.00 -0.04 -0.11 -0.04 2.15 1.95 2kj6A1 MET 57 HB3 -0.01 0.05 0.07 -0.04 2.03 2.10 2kj6A1 MET 57 HG2 -0.02 0.02 -0.25 -0.04 2.63 2.34 2kj6A1 MET 57 HG3 -0.01 -0.04 -0.12 -0.04 2.56 2.35 2kj6A1 MET 57 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.98 2kj6A1 ALA 58 H -0.02 0.64 0.13 -0.55 8.40 8.60 2kj6A1 ALA 58 HA -0.04 0.16 0.62 -0.75 4.34 4.33 2kj6A1 ALA 58 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2kj6A1 LEU 59 H -0.06 0.19 0.09 -0.55 8.37 8.05 2kj6A1 LEU 59 HA -0.06 0.18 0.88 -0.75 4.35 4.60 2kj6A1 LEU 59 HB2 -0.08 -0.03 0.17 -0.04 1.64 1.66 2kj6A1 LEU 59 HB3 -0.07 -0.01 -0.04 -0.04 1.64 1.47 2kj6A1 LEU 59 HG -0.05 0.08 -0.20 -0.04 1.64 1.43 2kj6A1 LEU 59 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.77 2kj6A1 LEU 59 HD23 -0.04 0.03 -0.19 -0.04 0.89 0.66 2kj6A1 GLU 60 H -0.10 0.47 0.06 -0.55 8.60 8.50 2kj6A1 GLU 60 HA -0.26 0.07 0.75 -0.75 4.29 4.10 2kj6A1 GLU 60 HB2 -0.11 0.25 0.30 -0.04 2.09 2.48 2kj6A1 GLU 60 HB3 -0.90 -0.02 0.07 -0.04 1.99 1.10 2kj6A1 GLU 60 HG2 -0.06 -0.08 -0.07 -0.04 2.34 2.09 2kj6A1 GLU 60 HG3 0.07 0.04 0.02 -0.04 2.34 2.43 2kj6A1 LEU 61 H -0.23 0.28 0.15 -0.55 8.37 8.02 2kj6A1 LEU 61 HA -0.12 0.29 0.75 -0.75 4.35 4.52 2kj6A1 LEU 61 HB2 -0.14 0.04 0.04 -0.04 1.64 1.53 2kj6A1 LEU 61 HB3 -0.16 -0.17 0.24 -0.04 1.64 1.51 2kj6A1 LEU 61 HG -0.11 -0.02 -0.20 -0.04 1.64 1.27 2kj6A1 LEU 61 HD13 -0.06 0.05 -0.16 -0.04 0.93 0.72 2kj6A1 LEU 61 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 2kj6A1 TYR 62 H -0.02 0.85 0.45 -0.55 8.29 9.01 2kj6A1 TYR 62 HA 0.01 0.25 0.88 -0.75 4.56 4.94 2kj6A1 TYR 62 HB2 0.02 0.03 0.11 -0.04 3.06 3.18 2kj6A1 TYR 62 HB3 0.00 -0.02 0.05 -0.04 2.98 2.98 2kj6A1 TYR 62 HD2 0.03 -0.03 -0.31 -0.04 7.15 6.79 2kj6A1 TYR 62 HE2 0.08 -0.01 -0.06 -0.04 6.85 6.82 2kj6A1 ASP 63 H 0.14 0.27 0.31 -0.55 8.40 8.56 2kj6A1 ASP 63 HA -0.09 0.22 0.92 -0.75 4.63 4.93 2kj6A1 ASP 63 HB2 -0.17 0.01 0.23 -0.04 2.71 2.73 2kj6A1 ASP 63 HB3 -0.03 0.10 0.10 -0.04 2.70 2.83 2kj6A1 ASP 64 H -0.01 0.15 0.18 -0.55 8.40 8.17 2kj6A1 ASP 64 HA 0.01 0.20 0.52 -0.75 4.63 4.60 2kj6A1 ASP 64 HB2 0.11 0.01 0.12 -0.04 2.71 2.91 2kj6A1 ASP 64 HB3 0.11 -0.01 0.08 -0.04 2.70 2.83 2kj6A1 SER 65 H 0.05 -0.07 -0.04 -0.55 8.46 7.85 2kj6A1 SER 65 HA 0.02 0.17 0.49 -0.75 4.49 4.41 2kj6A1 SER 65 HB2 0.05 0.00 0.09 -0.04 3.95 4.05 2kj6A1 SER 65 HB3 0.04 -0.12 0.05 -0.04 3.93 3.86 2kj6A1 GLY 66 H 0.02 -0.22 -0.14 -0.55 8.43 7.55 2kj6A1 GLY 66 HA2 -0.09 0.09 0.17 -0.51 4.01 3.68 2kj6A1 GLY 66 HA3 -0.06 0.28 0.91 -0.51 4.01 4.62 2kj6A1 SER 67 H 0.07 -0.16 0.18 -0.55 8.46 8.00 2kj6A1 SER 67 HA 0.10 0.29 0.91 -0.75 4.49 5.04 2kj6A1 SER 67 HB2 0.07 -0.06 -0.05 -0.04 3.95 3.86 2kj6A1 SER 67 HB3 0.06 0.08 0.04 -0.04 3.93 4.07 2kj6A1 LYS 68 H 0.14 0.20 0.12 -0.55 8.42 8.32 2kj6A1 LYS 68 HA 0.05 0.31 0.83 -0.75 4.32 4.75 2kj6A1 LYS 68 HB2 -0.08 -0.02 0.11 -0.04 1.87 1.84 2kj6A1 LYS 68 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 2kj6A1 LYS 68 HG2 0.07 -0.04 0.17 -0.04 1.46 1.62 2kj6A1 LYS 68 HG3 0.01 0.06 0.15 -0.04 1.46 1.64 2kj6A1 LYS 68 HD2 0.01 0.02 0.05 -0.04 1.69 1.74 2kj6A1 LYS 68 HD3 -0.02 0.01 0.06 -0.04 1.68 1.68 2kj6A1 LYS 68 HE2 0.09 -0.02 0.02 -0.04 2.99 3.04 2kj6A1 LYS 68 HE3 0.08 0.01 0.04 -0.04 2.99 3.08 2kj6A1 VAL 69 H -0.01 0.59 0.35 -0.55 8.24 8.62 2kj6A1 VAL 69 HA 0.01 0.14 0.51 -0.75 4.13 4.04 2kj6A1 VAL 69 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 2kj6A1 VAL 69 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 2kj6A1 VAL 69 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.72 2kj6A1 ALA 70 H -0.09 0.17 -0.13 -0.55 8.40 7.81 2kj6A1 ALA 70 HA -0.15 -0.04 0.65 -0.75 4.34 4.04 2kj6A1 ALA 70 HB3 -0.12 0.01 0.17 -0.04 1.41 1.43 2kj6A1 VAL 71 H -0.14 0.06 0.30 -0.55 8.24 7.91 2kj6A1 VAL 71 HA -0.05 0.33 0.84 -0.75 4.13 4.49 2kj6A1 VAL 71 HB -0.04 0.16 -0.03 -0.04 2.12 2.17 2kj6A1 VAL 71 HG13 -0.11 -0.07 0.03 -0.04 0.97 0.78 2kj6A1 VAL 71 HG23 -0.01 0.02 0.11 -0.04 0.95 1.03 2kj6A1 LEU 72 H -0.11 0.01 0.05 -0.55 8.37 7.77 2kj6A1 LEU 72 HA -0.09 0.01 0.33 -0.75 4.35 3.84 2kj6A1 LEU 72 HB2 -0.05 0.33 -0.09 -0.04 1.64 1.79 2kj6A1 LEU 72 HB3 -0.06 0.01 0.15 -0.04 1.64 1.70 2kj6A1 LEU 72 HG -0.05 0.06 -0.05 -0.04 1.64 1.56 2kj6A1 LEU 72 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.83 2kj6A1 LEU 72 HD23 -0.06 -0.01 -0.26 -0.04 0.89 0.52 2kj6A1 SER 73 H -0.10 0.10 -0.87 -0.55 8.46 7.05 2kj6A1 SER 73 HA -0.06 0.23 0.78 -0.75 4.49 4.69 2kj6A1 SER 73 HB2 -0.08 -0.01 -0.02 -0.04 3.95 3.80 2kj6A1 SER 73 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 2kj6A1 ASP 74 H -0.18 -0.06 -0.08 -0.55 8.40 7.54 2kj6A1 ASP 74 HA -0.25 0.21 0.45 -0.75 4.63 4.28 2kj6A1 ASP 74 HB2 -0.28 0.11 0.12 -0.04 2.71 2.62 2kj6A1 ASP 74 HB3 -0.47 0.10 0.10 -0.04 2.70 2.39 2kj6A1 ASP 75 H -0.11 0.15 -0.88 -0.55 8.40 7.02 2kj6A1 ASP 75 HA -0.10 -0.03 0.34 -0.75 4.63 4.09 2kj6A1 ASP 75 HB2 -0.08 -0.06 0.08 -0.04 2.71 2.61 2kj6A1 ASP 75 HB3 -0.08 0.09 0.07 -0.04 2.70 2.74 2kj6A1 SER 76 H -0.07 0.25 -0.54 -0.55 8.46 7.55 2kj6A1 SER 76 HA -0.04 0.10 0.83 -0.75 4.49 4.63 2kj6A1 SER 76 HB2 -0.02 0.04 0.16 -0.04 3.95 4.08 2kj6A1 SER 76 HB3 -0.04 -0.02 -0.06 -0.04 3.93 3.77 2kj6A1 ARG 77 H -0.06 0.32 -0.25 -0.55 8.46 7.92 2kj6A1 ARG 77 HA 0.03 0.26 0.94 -0.75 4.34 4.82 2kj6A1 ARG 77 HB2 -0.07 -0.10 0.02 -0.04 1.90 1.71 2kj6A1 ARG 77 HB3 0.17 0.08 -0.03 -0.04 1.80 1.98 2kj6A1 ARG 77 HG2 -0.03 -0.00 -0.10 -0.04 1.67 1.49 2kj6A1 ARG 77 HG3 0.03 -0.04 -0.12 -0.04 1.67 1.50 2kj6A1 ARG 77 HD2 0.04 0.21 -0.18 -0.04 3.22 3.25 2kj6A1 ARG 77 HD3 0.05 -0.02 -0.10 -0.04 3.22 3.11 2kj6A1 PRO 78 HA 0.04 0.17 0.52 -0.51 4.44 4.66 2kj6A1 PRO 78 HB2 0.14 -0.09 0.01 -0.04 2.28 2.29 2kj6A1 PRO 78 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2kj6A1 PRO 78 HG2 0.11 -0.01 0.09 -0.04 2.03 2.19 2kj6A1 PRO 78 HG3 -0.12 0.07 0.07 -0.04 2.03 2.01 2kj6A1 PRO 78 HD2 0.07 0.10 0.22 -0.04 3.68 4.04 2kj6A1 PRO 78 HD3 -0.01 0.18 0.10 -0.04 3.65 3.89 2kj6A1 LEU 79 H 0.05 0.36 0.32 -0.55 8.37 8.54 2kj6A1 LEU 79 HA 0.04 0.04 0.37 -0.75 4.35 4.05 2kj6A1 LEU 79 HB2 0.08 -0.03 0.21 -0.04 1.64 1.86 2kj6A1 LEU 79 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.67 2kj6A1 LEU 79 HG -0.05 0.16 0.19 -0.04 1.64 1.90 2kj6A1 LEU 79 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 2kj6A1 LEU 79 HD23 -0.23 -0.01 0.05 -0.04 0.89 0.66 2kj6A1 GLY 80 H 0.15 0.23 -0.15 -0.55 8.43 8.12 2kj6A1 GLY 80 HA2 0.22 0.17 0.35 -0.51 4.01 4.24 2kj6A1 GLY 80 HA3 0.16 0.00 0.26 -0.51 4.01 3.92 2kj6A1 PHE 81 H 0.30 0.37 -0.72 -0.55 8.34 7.74 2kj6A1 PHE 81 HA 0.07 0.18 0.78 -0.75 4.62 4.90 2kj6A1 PHE 81 HB2 0.07 -0.09 -0.06 -0.04 3.15 3.03 2kj6A1 PHE 81 HB3 0.10 0.13 0.03 -0.04 3.06 3.27 2kj6A1 PHE 81 HD2 0.06 0.01 -0.05 -0.04 7.28 7.25 2kj6A1 PHE 81 HE2 0.02 -0.02 0.00 -0.04 7.38 7.35 2kj6A1 PHE 81 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2kj6A1 PHE 82 H 0.32 0.19 -0.13 -0.55 8.34 8.18 2kj6A1 PHE 82 HA 0.01 0.13 0.58 -0.75 4.62 4.59 2kj6A1 PHE 82 HB2 0.10 0.03 -0.01 -0.04 3.15 3.23 2kj6A1 PHE 82 HB3 0.08 -0.00 0.13 -0.04 3.06 3.23 2kj6A1 PHE 82 HD2 0.08 0.02 -0.14 -0.04 7.28 7.20 2kj6A1 PHE 82 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.33 2kj6A1 PHE 82 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2kj6A1 SER 83 H 0.38 0.39 0.14 -0.55 8.46 8.82 2kj6A1 SER 83 HA 0.17 0.25 0.86 -0.75 4.49 5.02 2kj6A1 SER 83 HB2 0.72 -0.06 0.02 -0.04 3.95 4.59 2kj6A1 SER 83 HB3 0.73 0.01 -0.07 -0.04 3.93 4.56 2kj6A1 PRO 84 HA 0.04 0.12 0.50 -0.51 4.44 4.59 2kj6A1 PRO 84 HB2 -0.18 -0.02 0.16 -0.04 2.28 2.20 2kj6A1 PRO 84 HB3 -0.06 0.06 0.04 -0.04 2.02 2.02 2kj6A1 PRO 84 HG2 -0.12 0.01 0.08 -0.04 2.03 1.96 2kj6A1 PRO 84 HG3 -0.06 0.09 -0.02 -0.04 2.03 2.00 2kj6A1 PRO 84 HD2 -0.10 0.06 0.13 -0.04 3.68 3.72 2kj6A1 PRO 84 HD3 0.01 0.24 0.15 -0.04 3.65 4.01 2kj6A1 PHE 85 H 0.13 0.39 0.17 -0.55 8.34 8.48 2kj6A1 PHE 85 HA -0.14 0.13 0.72 -0.75 4.62 4.58 2kj6A1 PHE 85 HB2 -1.16 0.03 -0.12 -0.04 3.15 1.86 2kj6A1 PHE 85 HB3 -0.65 -0.05 -0.16 -0.04 3.06 2.16 2kj6A1 PHE 85 HD2 -0.06 -0.01 -0.26 -0.04 7.28 6.92 2kj6A1 PHE 85 HE2 0.05 -0.03 -0.02 -0.04 7.38 7.33 2kj6A1 PHE 85 HZ 0.04 -0.02 0.00 -0.04 7.32 7.30 2kj6A1 ASP 86 H 0.01 0.18 0.10 -0.55 8.40 8.14 2kj6A1 ASP 86 HA 0.09 0.10 0.50 -0.75 4.63 4.56 2kj6A1 ASP 86 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 2kj6A1 ASP 86 HB3 0.06 -0.01 0.14 -0.04 2.70 2.85 2kj6A1 GLY 87 H -0.01 0.09 -0.14 -0.55 8.43 7.83 2kj6A1 GLY 87 HA2 0.15 -0.06 0.37 -0.51 4.01 3.96 2kj6A1 GLY 87 HA3 0.19 0.28 0.33 -0.51 4.01 4.30 2kj6A1 PHE 88 H 0.31 0.08 0.01 -0.55 8.34 8.19 2kj6A1 PHE 88 HA -0.05 0.15 0.67 -0.75 4.62 4.64 2kj6A1 PHE 88 HB2 0.03 -0.04 -0.02 -0.04 3.15 3.08 2kj6A1 PHE 88 HB3 -0.04 0.07 0.01 -0.04 3.06 3.06 2kj6A1 PHE 88 HD2 -0.09 0.00 -0.05 -0.04 7.28 7.09 2kj6A1 PHE 88 HE2 -0.07 0.02 -0.07 -0.04 7.38 7.22 2kj6A1 PHE 88 HZ 0.24 0.17 -0.02 -0.04 7.32 7.67 2kj6A1 ARG 89 H 0.16 0.49 0.22 -0.55 8.46 8.78 2kj6A1 ARG 89 HA 0.16 0.17 0.77 -0.75 4.34 4.68 2kj6A1 ARG 89 HB2 0.18 0.04 0.14 -0.04 1.90 2.23 2kj6A1 ARG 89 HB3 0.21 0.01 0.03 -0.04 1.80 2.00 2kj6A1 ARG 89 HG2 0.01 -0.04 -0.17 -0.04 1.67 1.44 2kj6A1 ARG 89 HG3 0.04 0.09 -0.11 -0.04 1.67 1.65 2kj6A1 ARG 89 HD2 0.04 0.00 -0.06 -0.04 3.22 3.17 2kj6A1 ARG 89 HD3 0.06 0.03 -0.03 -0.04 3.22 3.24 2kj6A1 LEU 90 H 0.20 0.61 0.20 -0.55 8.37 8.84 2kj6A1 LEU 90 HA 0.05 0.10 0.78 -0.75 4.35 4.53 2kj6A1 LEU 90 HB2 0.16 0.15 0.01 -0.04 1.64 1.91 2kj6A1 LEU 90 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.61 2kj6A1 LEU 90 HG 0.12 -0.05 -0.29 -0.04 1.64 1.38 2kj6A1 LEU 90 HD13 0.09 0.00 -0.15 -0.04 0.93 0.83 2kj6A1 LEU 90 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.67 2kj6A1 HIS 91 H 0.11 0.61 0.14 -0.55 8.41 8.72 2kj6A1 HIS 91 HA 0.13 0.25 1.06 -0.75 4.63 5.32 2kj6A1 HIS 91 HB2 0.27 -0.01 0.04 -0.04 3.26 3.53 2kj6A1 HIS 91 HB3 0.19 -0.05 0.22 -0.04 3.20 3.52 2kj6A1 HIS 91 HD2 0.13 0.01 -0.04 -0.04 6.97 7.03 2kj6A1 HIS 91 HE1 0.07 -0.00 -0.04 -0.04 7.75 7.74 2kj6A1 ILE 92 H 0.04 0.72 0.25 -0.55 8.25 8.71 2kj6A1 ILE 92 HA -0.04 0.10 0.53 -0.75 4.18 4.02 2kj6A1 ILE 92 HB 0.07 -0.11 0.25 -0.04 1.89 2.06 2kj6A1 ILE 92 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.34 2kj6A1 ILE 92 HG13 0.07 0.09 -0.08 -0.04 1.21 1.26 2kj6A1 ILE 92 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 2kj6A1 ILE 92 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.72 2kj6A1 ILE 93 H -0.07 0.50 0.29 -0.55 8.25 8.43 2kj6A1 ILE 93 HA -0.11 0.12 0.74 -0.75 4.18 4.17 2kj6A1 ILE 93 HB -0.03 -0.11 0.23 -0.04 1.89 1.94 2kj6A1 ILE 93 HG12 -0.04 0.06 0.05 -0.04 1.49 1.53 2kj6A1 ILE 93 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 2kj6A1 ILE 93 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 2kj6A1 ILE 93 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.76 2kj6A1 ASP 94 H -0.03 0.36 0.03 -0.55 8.40 8.21 2kj6A1 ASP 94 HA 0.01 0.11 0.78 -0.75 4.63 4.77 2kj6A1 ASP 94 HB2 0.14 -0.02 0.01 -0.04 2.71 2.81 2kj6A1 ASP 94 HB3 0.08 -0.02 0.17 -0.04 2.70 2.89 2kj6A1 LEU 95 H -0.00 0.76 0.31 -0.55 8.37 8.90 2kj6A1 LEU 95 HA -0.01 0.15 0.67 -0.75 4.35 4.40 2kj6A1 LEU 95 HB2 -0.00 0.11 0.16 -0.04 1.64 1.87 2kj6A1 LEU 95 HB3 -0.00 -0.04 0.20 -0.04 1.64 1.75 2kj6A1 LEU 95 HG -0.01 0.00 -0.19 -0.04 1.64 1.40 2kj6A1 LEU 95 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2kj6A1 LEU 95 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 2kj6A1 ASP 96 H 0.01 0.05 -0.51 -0.55 8.40 7.40 2kj6A1 ASP 96 HA 0.00 0.22 0.90 -0.75 4.63 5.00 2kj6A1 ASP 96 HB2 0.01 -0.05 -0.05 -0.04 2.71 2.58 2kj6A1 ASP 96 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 2kj6A1 PRO 97 HA 0.01 0.14 0.37 -0.51 4.44 4.45 2kj6A1 PRO 97 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 2kj6A1 PRO 97 HB3 -0.02 0.04 -0.00 -0.04 2.02 2.01 2kj6A1 PRO 97 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.00 2kj6A1 PRO 97 HG3 -0.01 0.07 -0.11 -0.04 2.03 1.94 2kj6A1 PRO 97 HD2 -0.00 0.08 0.05 -0.04 3.68 3.77 2kj6A1 PRO 97 HD3 -0.00 0.37 -0.56 -0.04 3.65 3.42