============================================================================= 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 8.971 3.579 -13.055 -99.200 -91.000 HIS 4 0.900 5.556 3.307 -20.764 -99.200 -91.000 HIS 5 0.900 3.296 -1.867 -12.886 -99.200 -91.000 HIS 6 0.900 2.100 -2.502 -21.627 -99.200 -91.000 HIS 7 0.900 6.874 -5.611 -16.881 -99.200 -91.000 HIS 8 0.900 -0.349 -7.957 -21.447 -99.200 -91.000 HIS 10 0.900 -3.780 -15.709 -17.623 -99.200 -91.000 HIS 16 0.900 -5.038 -8.337 -5.529 -99.200 -91.000 HIS 18 0.900 -8.342 -3.115 -2.077 -99.200 -91.000 HIS 21 0.900 -5.952 11.203 -0.980 -99.200 -91.000 PHE 27 1.000 -6.425 6.640 -4.670 -99.200 -91.000 PHE 33 1.000 3.643 -1.912 -5.797 -99.200 -91.000 TRP 47 1.040 14.185 11.386 0.225 -99.200 -91.000 TRP6 47 1.020 15.977 11.372 -1.309 -99.200 -91.000 TYR 62 0.840 -7.392 2.310 9.389 -99.200 -91.000 PHE 81 1.000 9.043 -16.679 5.302 -99.200 -91.000 PHE 82 1.000 2.608 -11.842 9.219 -99.200 -91.000 PHE 85 1.000 -8.282 -9.544 4.197 -99.200 -91.000 PHE 88 1.000 -3.057 -6.681 5.377 -99.200 -91.000 HIS 91 0.900 -7.376 7.088 6.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj6A15 MET 1 HA 0.01 -0.05 0.12 -0.75 4.52 3.85 2kj6A15 MET 1 HB2 -0.00 -0.13 0.07 -0.04 2.15 2.05 2kj6A15 MET 1 HB3 -0.00 0.02 0.05 -0.04 2.03 2.05 2kj6A15 MET 1 HG2 -0.01 0.02 -0.01 -0.04 2.63 2.58 2kj6A15 MET 1 HG3 -0.01 0.01 -0.26 -0.04 2.56 2.25 2kj6A15 MET 1 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2kj6A15 GLY 2 H 0.00 0.03 0.04 -0.55 8.43 7.96 2kj6A15 GLY 2 HA2 -0.08 -0.07 0.32 -0.51 4.01 3.67 2kj6A15 GLY 2 HA3 -0.04 0.19 0.63 -0.51 4.01 4.28 2kj6A15 HIS 3 H 0.03 0.09 -0.00 -0.55 8.41 7.98 2kj6A15 HIS 3 HA -0.00 0.12 0.67 -0.75 4.63 4.67 2kj6A15 HIS 3 HB2 0.02 0.10 -0.25 -0.04 3.26 3.09 2kj6A15 HIS 3 HB3 0.04 -0.05 0.10 -0.04 3.20 3.25 2kj6A15 HIS 3 HD2 0.04 0.04 -0.00 -0.04 6.97 7.00 2kj6A15 HIS 3 HE1 0.16 -0.05 -0.02 -0.04 7.75 7.79 2kj6A15 HIS 4 H -0.09 0.14 0.05 -0.55 8.41 7.96 2kj6A15 HIS 4 HA 0.06 0.10 0.51 -0.75 4.63 4.54 2kj6A15 HIS 4 HB2 -0.06 0.03 0.10 -0.04 3.26 3.30 2kj6A15 HIS 4 HB3 -0.02 -0.07 0.04 -0.04 3.20 3.12 2kj6A15 HIS 4 HD2 0.01 0.03 -0.02 -0.04 6.97 6.95 2kj6A15 HIS 4 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.67 2kj6A15 HIS 5 H 0.21 0.15 0.01 -0.55 8.41 8.24 2kj6A15 HIS 5 HA 0.08 0.14 0.52 -0.75 4.63 4.61 2kj6A15 HIS 5 HB2 0.16 0.11 -0.07 -0.04 3.26 3.42 2kj6A15 HIS 5 HB3 0.08 -0.01 0.18 -0.04 3.20 3.40 2kj6A15 HIS 5 HD2 0.19 0.04 0.02 -0.04 6.97 7.17 2kj6A15 HIS 5 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.66 2kj6A15 HIS 6 H -0.16 0.20 -0.10 -0.55 8.41 7.80 2kj6A15 HIS 6 HA -0.14 0.23 1.01 -0.75 4.63 4.97 2kj6A15 HIS 6 HB2 -0.27 -0.05 -0.03 -0.04 3.26 2.87 2kj6A15 HIS 6 HB3 -0.27 -0.00 0.16 -0.04 3.20 3.04 2kj6A15 HIS 6 HD2 -0.09 -0.02 -0.06 -0.04 6.97 6.76 2kj6A15 HIS 6 HE1 0.03 0.00 -0.01 -0.04 7.75 7.72 2kj6A15 HIS 7 H -0.27 0.28 0.14 -0.55 8.41 8.01 2kj6A15 HIS 7 HA -0.17 0.20 0.60 -0.75 4.63 4.50 2kj6A15 HIS 7 HB2 -0.17 0.01 -0.06 -0.04 3.26 3.00 2kj6A15 HIS 7 HB3 -0.09 -0.11 0.07 -0.04 3.20 3.03 2kj6A15 HIS 7 HD2 -0.04 -0.01 0.05 -0.04 6.97 6.93 2kj6A15 HIS 7 HE1 -0.09 0.02 -0.09 -0.04 7.75 7.55 2kj6A15 HIS 8 H 0.11 0.19 -0.02 -0.55 8.41 8.15 2kj6A15 HIS 8 HA -0.04 0.17 0.67 -0.75 4.63 4.68 2kj6A15 HIS 8 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.23 2kj6A15 HIS 8 HB3 -0.00 -0.01 0.12 -0.04 3.20 3.27 2kj6A15 HIS 8 HD2 -0.24 -0.04 -0.26 -0.04 6.97 6.39 2kj6A15 HIS 8 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 2kj6A15 SER 9 H -0.01 0.20 -0.09 -0.55 8.46 8.02 2kj6A15 SER 9 HA 0.05 0.21 0.91 -0.75 4.49 4.90 2kj6A15 SER 9 HB2 -0.02 0.02 0.01 -0.04 3.95 3.91 2kj6A15 SER 9 HB3 -0.01 -0.03 0.14 -0.04 3.93 3.98 2kj6A15 HIS 10 H 0.14 0.27 0.04 -0.55 8.41 8.32 2kj6A15 HIS 10 HA 0.03 0.02 0.42 -0.75 4.63 4.34 2kj6A15 HIS 10 HB2 0.03 0.03 0.09 -0.04 3.26 3.37 2kj6A15 HIS 10 HB3 0.02 0.02 0.18 -0.04 3.20 3.38 2kj6A15 HIS 10 HD2 0.03 0.00 -0.01 -0.04 6.97 6.94 2kj6A15 HIS 10 HE1 0.01 0.02 -0.06 -0.04 7.75 7.67 2kj6A15 GLY 11 H -0.17 0.17 0.23 -0.55 8.43 8.12 2kj6A15 GLY 11 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 2kj6A15 GLY 11 HA3 0.02 0.13 0.53 -0.51 4.01 4.19 2kj6A15 ASP 12 H -0.03 0.36 0.13 -0.55 8.40 8.30 2kj6A15 ASP 12 HA -0.02 0.04 0.27 -0.75 4.63 4.17 2kj6A15 ASP 12 HB2 -0.03 -0.06 -0.05 -0.04 2.71 2.53 2kj6A15 ASP 12 HB3 0.02 0.21 0.15 -0.04 2.70 3.04 2kj6A15 ASP 13 H -0.01 0.03 -0.26 -0.55 8.40 7.61 2kj6A15 ASP 13 HA -0.02 0.17 0.42 -0.75 4.63 4.43 2kj6A15 ASP 13 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 2kj6A15 ASP 13 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 2kj6A15 SER 14 H -0.14 0.56 0.28 -0.55 8.46 8.62 2kj6A15 SER 14 HA -0.06 0.05 0.49 -0.75 4.49 4.22 2kj6A15 SER 14 HB2 -0.18 0.01 -0.37 -0.04 3.95 3.37 2kj6A15 SER 14 HB3 -0.10 0.01 -0.40 -0.04 3.93 3.40 2kj6A15 VAL 15 H -0.07 0.65 0.22 -0.55 8.24 8.49 2kj6A15 VAL 15 HA -0.22 0.15 0.87 -0.75 4.13 4.18 2kj6A15 VAL 15 HB 0.02 0.00 -0.04 -0.04 2.12 2.06 2kj6A15 VAL 15 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 2kj6A15 VAL 15 HG23 0.08 0.05 0.06 -0.04 0.95 1.10 2kj6A15 HIS 16 H -0.21 0.18 0.06 -0.55 8.41 7.89 2kj6A15 HIS 16 HA -0.14 0.11 0.38 -0.75 4.63 4.22 2kj6A15 HIS 16 HB2 -0.16 0.02 0.08 -0.04 3.26 3.16 2kj6A15 HIS 16 HB3 -0.32 -0.00 -0.06 -0.04 3.20 2.78 2kj6A15 HIS 16 HD2 -0.12 -0.02 -0.14 -0.04 6.97 6.64 2kj6A15 HIS 16 HE1 -0.06 0.03 0.07 -0.04 7.75 7.75 2kj6A15 LEU 17 H 0.01 0.55 -0.05 -0.55 8.37 8.32 2kj6A15 LEU 17 HA 0.14 0.03 0.76 -0.75 4.35 4.53 2kj6A15 LEU 17 HB2 0.13 0.11 0.21 -0.04 1.64 2.05 2kj6A15 LEU 17 HB3 0.16 -0.00 -0.05 -0.04 1.64 1.71 2kj6A15 LEU 17 HG 0.13 0.08 -0.10 -0.04 1.64 1.71 2kj6A15 LEU 17 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.00 2kj6A15 LEU 17 HD23 0.30 -0.02 -0.10 -0.04 0.89 1.03 2kj6A15 HIS 18 H 0.24 0.47 0.19 -0.55 8.41 8.76 2kj6A15 HIS 18 HA 0.12 -0.01 0.53 -0.75 4.63 4.51 2kj6A15 HIS 18 HB2 0.13 0.17 0.13 -0.04 3.26 3.65 2kj6A15 HIS 18 HB3 0.12 0.06 -0.06 -0.04 3.20 3.28 2kj6A15 HIS 18 HD2 0.05 -0.02 0.02 -0.04 6.97 6.98 2kj6A15 HIS 18 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.59 2kj6A15 ILE 19 H 0.24 0.48 0.39 -0.55 8.25 8.81 2kj6A15 ILE 19 HA 0.13 0.04 0.77 -0.75 4.18 4.36 2kj6A15 ILE 19 HB 0.40 0.06 0.21 -0.04 1.89 2.52 2kj6A15 ILE 19 HG12 0.09 -0.03 -0.01 -0.04 1.49 1.49 2kj6A15 ILE 19 HG13 0.16 0.03 0.13 -0.04 1.21 1.49 2kj6A15 ILE 19 HG23 -0.23 -0.02 -0.12 -0.04 0.93 0.53 2kj6A15 ILE 19 HD13 0.14 -0.01 -0.03 -0.04 0.88 0.94 2kj6A15 THR 20 H 0.12 0.66 0.18 -0.55 8.28 8.69 2kj6A15 THR 20 HA 0.22 0.19 0.99 -0.75 4.39 5.05 2kj6A15 THR 20 HB 0.29 -0.12 -0.08 -0.04 4.32 4.37 2kj6A15 THR 20 HG23 0.24 0.04 -0.08 -0.04 1.22 1.38 2kj6A15 HIS 21 H 0.18 0.22 0.12 -0.55 8.41 8.39 2kj6A15 HIS 21 HA -0.15 0.06 0.63 -0.75 4.63 4.41 2kj6A15 HIS 21 HB2 -0.48 0.00 0.06 -0.04 3.26 2.81 2kj6A15 HIS 21 HB3 -0.02 0.31 0.05 -0.04 3.20 3.49 2kj6A15 HIS 21 HD2 -0.16 0.12 0.13 -0.04 6.97 7.01 2kj6A15 HIS 21 HE1 -0.04 0.04 0.00 -0.04 7.75 7.71 2kj6A15 ALA 22 H -0.07 0.22 0.20 -0.55 8.40 8.21 2kj6A15 ALA 22 HA 0.11 0.14 0.37 -0.75 4.34 4.20 2kj6A15 ALA 22 HB3 -0.14 0.01 0.20 -0.04 1.41 1.44 2kj6A15 ASN 23 H -0.38 0.04 0.07 -0.55 8.53 7.71 2kj6A15 ASN 23 HA -0.08 0.11 0.42 -0.75 4.76 4.46 2kj6A15 ASN 23 HB2 -0.32 -0.06 0.12 -0.04 2.88 2.58 2kj6A15 ASN 23 HB3 -0.11 0.04 -0.02 -0.04 2.79 2.66 2kj6A15 ASN 23 HD21 -0.10 -0.01 0.04 -0.04 7.03 6.93 2kj6A15 ASN 23 HD22 -0.06 0.06 0.03 -0.04 7.74 7.74 2kj6A15 LEU 24 H -0.43 0.00 -0.26 -0.55 8.37 7.14 2kj6A15 LEU 24 HA 0.04 0.11 0.69 -0.75 4.35 4.44 2kj6A15 LEU 24 HB2 0.32 -0.06 0.06 -0.04 1.64 1.92 2kj6A15 LEU 24 HB3 0.26 0.05 -0.10 -0.04 1.64 1.81 2kj6A15 LEU 24 HG 0.10 0.05 -0.05 -0.04 1.64 1.70 2kj6A15 LEU 24 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 2kj6A15 LEU 24 HD23 0.26 0.01 -0.03 -0.04 0.89 1.09 2kj6A15 LYS 25 H 0.05 0.25 0.02 -0.55 8.42 8.18 2kj6A15 LYS 25 HA 0.11 0.29 0.25 -0.75 4.32 4.22 2kj6A15 LYS 25 HB2 0.06 -0.02 0.02 -0.04 1.87 1.88 2kj6A15 LYS 25 HB3 0.05 0.11 0.08 -0.04 1.79 1.98 2kj6A15 LYS 25 HG2 0.04 -0.02 0.15 -0.04 1.46 1.59 2kj6A15 LYS 25 HG3 0.05 -0.03 -0.00 -0.04 1.46 1.43 2kj6A15 LYS 25 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 2kj6A15 LYS 25 HD3 0.03 0.05 0.05 -0.04 1.68 1.77 2kj6A15 LYS 25 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2kj6A15 LYS 25 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 2kj6A15 SER 26 H 0.10 0.05 -0.21 -0.55 8.46 7.85 2kj6A15 SER 26 HA 0.10 0.22 0.79 -0.75 4.49 4.84 2kj6A15 SER 26 HB2 0.06 -0.02 0.16 -0.04 3.95 4.11 2kj6A15 SER 26 HB3 0.05 0.01 0.06 -0.04 3.93 4.00 2kj6A15 PHE 27 H 0.26 0.41 -0.11 -0.55 8.34 8.34 2kj6A15 PHE 27 HA 0.07 0.11 0.87 -0.75 4.62 4.91 2kj6A15 PHE 27 HB2 0.14 0.07 0.06 -0.04 3.15 3.37 2kj6A15 PHE 27 HB3 0.10 0.27 0.33 -0.04 3.06 3.72 2kj6A15 PHE 27 HD2 0.08 0.10 0.03 -0.04 7.28 7.45 2kj6A15 PHE 27 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2kj6A15 PHE 27 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 2kj6A15 SER 28 H -0.16 0.25 -0.05 -0.55 8.46 7.95 2kj6A15 SER 28 HA 0.01 0.12 0.57 -0.75 4.49 4.44 2kj6A15 SER 28 HB2 -0.10 0.00 0.20 -0.04 3.95 4.01 2kj6A15 SER 28 HB3 -0.04 -0.00 0.08 -0.04 3.93 3.93 2kj6A15 ALA 29 H 0.04 0.51 0.00 -0.55 8.40 8.41 2kj6A15 ALA 29 HA -0.08 0.05 0.50 -0.75 4.34 4.06 2kj6A15 ALA 29 HB3 -0.21 0.03 -0.09 -0.04 1.41 1.10 2kj6A15 ASP 30 H -0.04 0.16 0.06 -0.55 8.40 8.04 2kj6A15 ASP 30 HA -0.06 0.17 0.86 -0.75 4.63 4.85 2kj6A15 ASP 30 HB2 -0.39 -0.06 -0.37 -0.04 2.71 1.86 2kj6A15 ASP 30 HB3 -0.49 0.03 -0.09 -0.04 2.70 2.10 2kj6A15 ALA 31 H 0.01 0.87 0.21 -0.55 8.40 8.95 2kj6A15 ALA 31 HA -0.15 0.12 0.74 -0.75 4.34 4.30 2kj6A15 ALA 31 HB3 0.22 0.00 0.12 -0.04 1.41 1.71 2kj6A15 ARG 32 H -0.25 0.33 0.01 -0.55 8.46 7.99 2kj6A15 ARG 32 HA -0.13 0.54 0.77 -0.75 4.34 4.76 2kj6A15 ARG 32 HB2 -0.19 -0.02 -0.25 -0.04 1.90 1.40 2kj6A15 ARG 32 HB3 0.04 -0.05 -0.17 -0.04 1.80 1.59 2kj6A15 ARG 32 HG2 -0.16 0.05 0.12 -0.04 1.67 1.64 2kj6A15 ARG 32 HG3 -0.14 -0.04 0.00 -0.04 1.67 1.46 2kj6A15 ARG 32 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2kj6A15 ARG 32 HD3 0.06 0.02 -0.09 -0.04 3.22 3.17 2kj6A15 PHE 33 H 0.06 0.38 0.29 -0.55 8.34 8.52 2kj6A15 PHE 33 HA 0.03 0.20 0.85 -0.75 4.62 4.95 2kj6A15 PHE 33 HB2 0.01 0.02 0.01 -0.04 3.15 3.15 2kj6A15 PHE 33 HB3 0.03 -0.04 0.08 -0.04 3.06 3.09 2kj6A15 PHE 33 HD2 0.05 0.03 -0.08 -0.04 7.28 7.24 2kj6A15 PHE 33 HE2 0.04 0.00 -0.07 -0.04 7.38 7.31 2kj6A15 PHE 33 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 2kj6A15 SER 34 H 0.20 0.14 0.14 -0.55 8.46 8.40 2kj6A15 SER 34 HA 0.04 0.28 0.54 -0.75 4.49 4.59 2kj6A15 SER 34 HB2 0.07 -0.05 0.12 -0.04 3.95 4.06 2kj6A15 SER 34 HB3 0.04 0.01 0.11 -0.04 3.93 4.04 2kj6A15 PRO 35 HA 0.06 0.10 0.42 -0.51 4.44 4.51 2kj6A15 PRO 35 HB2 0.05 0.05 -0.02 -0.04 2.28 2.32 2kj6A15 PRO 35 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 2kj6A15 PRO 35 HG2 0.01 0.10 -0.03 -0.04 2.03 2.07 2kj6A15 PRO 35 HG3 -0.00 0.04 -0.07 -0.04 2.03 1.96 2kj6A15 PRO 35 HD2 0.02 0.10 0.17 -0.04 3.68 3.94 2kj6A15 PRO 35 HD3 0.00 0.28 0.23 -0.04 3.65 4.13 2kj6A15 GLN 36 H 0.05 0.07 -0.60 -0.55 8.47 7.44 2kj6A15 GLN 36 HA 0.05 0.09 0.59 -0.75 4.36 4.34 2kj6A15 GLN 36 HB2 0.03 -0.00 -0.02 -0.04 2.15 2.11 2kj6A15 GLN 36 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2kj6A15 GLN 36 HG2 0.04 0.05 -0.04 -0.04 2.40 2.41 2kj6A15 GLN 36 HG3 0.04 -0.07 -0.08 -0.04 2.39 2.23 2kj6A15 GLN 36 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 2kj6A15 GLN 36 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 2kj6A15 MET 37 H 0.05 0.45 -0.31 -0.55 8.47 8.11 2kj6A15 MET 37 HA 0.00 0.06 0.61 -0.75 4.52 4.44 2kj6A15 MET 37 HB2 0.04 -0.08 0.08 -0.04 2.15 2.14 2kj6A15 MET 37 HB3 0.04 0.15 0.09 -0.04 2.03 2.27 2kj6A15 MET 37 HG2 -0.09 0.10 -0.30 -0.04 2.63 2.30 2kj6A15 MET 37 HG3 -0.07 -0.06 0.07 -0.04 2.56 2.46 2kj6A15 MET 37 HE3 -0.45 -0.01 -0.16 -0.04 2.10 1.44 2kj6A15 SER 38 H -0.03 0.10 0.16 -0.55 8.46 8.15 2kj6A15 SER 38 HA -0.02 0.35 0.90 -0.75 4.49 4.97 2kj6A15 SER 38 HB2 -0.03 0.25 0.23 -0.04 3.95 4.36 2kj6A15 SER 38 HB3 -0.02 0.09 -0.33 -0.04 3.93 3.63 2kj6A15 VAL 39 H -0.04 0.37 0.25 -0.55 8.24 8.27 2kj6A15 VAL 39 HA -0.08 0.12 0.36 -0.75 4.13 3.77 2kj6A15 VAL 39 HB -0.05 0.04 0.13 -0.04 2.12 2.19 2kj6A15 VAL 39 HG13 -0.05 0.04 0.02 -0.04 0.97 0.93 2kj6A15 VAL 39 HG23 -0.06 0.00 0.05 -0.04 0.95 0.90 2kj6A15 GLU 40 H -0.05 0.28 -0.29 -0.55 8.60 8.00 2kj6A15 GLU 40 HA -0.05 0.05 0.46 -0.75 4.29 3.99 2kj6A15 GLU 40 HB2 -0.04 0.06 0.06 -0.04 2.09 2.12 2kj6A15 GLU 40 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 2kj6A15 GLU 40 HG2 -0.04 -0.04 -0.11 -0.04 2.34 2.10 2kj6A15 GLU 40 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.29 2kj6A15 ALA 41 H -0.07 0.45 -0.38 -0.55 8.40 7.85 2kj6A15 ALA 41 HA -0.05 0.07 0.23 -0.75 4.34 3.84 2kj6A15 ALA 41 HB3 -0.07 0.03 0.11 -0.04 1.41 1.43 2kj6A15 VAL 42 H -0.08 0.29 -0.73 -0.55 8.24 7.17 2kj6A15 VAL 42 HA -0.08 0.21 0.90 -0.75 4.13 4.41 2kj6A15 VAL 42 HB -0.18 0.01 -0.11 -0.04 2.12 1.80 2kj6A15 VAL 42 HG13 -0.07 0.09 -0.06 -0.04 0.97 0.89 2kj6A15 VAL 42 HG23 -0.07 -0.00 0.04 -0.04 0.95 0.87 2kj6A15 LYS 43 H -0.04 0.30 0.02 -0.55 8.42 8.15 2kj6A15 LYS 43 HA -0.00 0.08 0.35 -0.75 4.32 4.00 2kj6A15 LYS 43 HB2 -0.05 0.04 0.27 -0.04 1.87 2.08 2kj6A15 LYS 43 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 2kj6A15 LYS 43 HG2 -0.05 0.15 0.23 -0.04 1.46 1.75 2kj6A15 LYS 43 HG3 -0.05 -0.02 0.08 -0.04 1.46 1.43 2kj6A15 LYS 43 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.61 2kj6A15 LYS 43 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 2kj6A15 LYS 43 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2kj6A15 LYS 43 HE3 -0.05 0.04 -0.12 -0.04 2.99 2.82 2kj6A15 GLU 44 H -0.01 0.24 0.03 -0.55 8.60 8.32 2kj6A15 GLU 44 HA 0.10 0.10 0.43 -0.75 4.29 4.16 2kj6A15 GLU 44 HB2 -0.07 0.01 0.09 -0.04 2.09 2.08 2kj6A15 GLU 44 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 2kj6A15 GLU 44 HG2 0.18 0.03 -0.10 -0.04 2.34 2.41 2kj6A15 GLU 44 HG3 -0.05 0.00 0.05 -0.04 2.34 2.30 2kj6A15 LYS 45 H 0.04 0.02 -0.60 -0.55 8.42 7.32 2kj6A15 LYS 45 HA 0.06 0.11 0.27 -0.75 4.32 4.00 2kj6A15 LYS 45 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.86 2kj6A15 LYS 45 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 2kj6A15 LYS 45 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.27 2kj6A15 LYS 45 HG3 -0.03 0.00 0.01 -0.04 1.46 1.40 2kj6A15 LYS 45 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 2kj6A15 LYS 45 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 2kj6A15 LYS 45 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 2kj6A15 LYS 45 HE3 -0.02 0.05 0.06 -0.04 2.99 3.04 2kj6A15 LEU 46 H 0.05 0.49 -0.18 -0.55 8.37 8.18 2kj6A15 LEU 46 HA 0.01 0.09 0.54 -0.75 4.35 4.23 2kj6A15 LEU 46 HB2 0.05 0.09 0.10 -0.04 1.64 1.84 2kj6A15 LEU 46 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 2kj6A15 LEU 46 HG -0.01 0.13 0.08 -0.04 1.64 1.81 2kj6A15 LEU 46 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2kj6A15 LEU 46 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2kj6A15 TRP 47 H 0.24 0.29 -0.26 -0.55 7.97 7.69 2kj6A15 TRP 47 HA -0.02 0.18 0.49 -0.75 4.62 4.51 2kj6A15 TRP 47 HB2 -0.02 0.01 0.18 -0.04 3.23 3.35 2kj6A15 TRP 47 HB3 -0.02 0.06 0.22 -0.04 3.23 3.45 2kj6A15 TRP 47 HD1 -0.02 0.09 -0.09 -0.04 7.22 7.16 2kj6A15 TRP 47 HE1 -0.01 -0.01 -0.11 -0.04 10.20 10.03 2kj6A15 TRP 47 HE3 -0.01 0.12 -0.01 -0.04 7.59 7.64 2kj6A15 TRP 47 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 2kj6A15 TRP 47 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 2kj6A15 TRP 47 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.11 2kj6A15 LYS 48 H 0.21 0.52 -0.21 -0.55 8.42 8.39 2kj6A15 LYS 48 HA -0.61 0.07 0.43 -0.75 4.32 3.45 2kj6A15 LYS 48 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.90 2kj6A15 LYS 48 HB3 0.24 -0.06 0.07 -0.04 1.79 2.00 2kj6A15 LYS 48 HG2 0.12 0.16 0.11 -0.04 1.46 1.82 2kj6A15 LYS 48 HG3 0.02 0.03 -0.15 -0.04 1.46 1.31 2kj6A15 LYS 48 HD2 0.19 -0.06 -0.07 -0.04 1.69 1.72 2kj6A15 LYS 48 HD3 0.08 -0.05 -0.06 -0.04 1.68 1.60 2kj6A15 LYS 48 HE2 0.05 0.03 -0.03 -0.04 2.99 3.00 2kj6A15 LYS 48 HE3 0.08 -0.00 0.00 -0.04 2.99 3.03 2kj6A15 LYS 49 H -0.08 0.14 -0.87 -0.55 8.42 7.06 2kj6A15 LYS 49 HA -0.07 0.15 0.71 -0.75 4.32 4.35 2kj6A15 LYS 49 HB2 -0.04 0.07 0.10 -0.04 1.87 1.97 2kj6A15 LYS 49 HB3 -0.04 0.10 0.25 -0.04 1.79 2.06 2kj6A15 LYS 49 HG2 -0.05 0.01 -0.26 -0.04 1.46 1.12 2kj6A15 LYS 49 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 2kj6A15 LYS 49 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2kj6A15 LYS 49 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2kj6A15 LYS 49 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2kj6A15 LYS 49 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 2kj6A15 CYS 50 H -0.10 0.38 0.11 -0.55 8.50 8.35 2kj6A15 CYS 50 HA -0.09 0.23 0.76 -0.75 4.58 4.73 2kj6A15 CYS 50 HB2 -0.05 -0.02 -0.00 -0.04 2.97 2.85 2kj6A15 CYS 50 HB3 -0.05 0.01 0.08 -0.04 2.97 2.97 2kj6A15 GLY 51 H -0.27 0.20 -0.16 -0.55 8.43 7.66 2kj6A15 GLY 51 HA2 -0.57 0.13 0.37 -0.51 4.01 3.43 2kj6A15 GLY 51 HA3 -0.25 0.02 0.42 -0.51 4.01 3.69 2kj6A15 THR 52 H -0.13 0.20 0.06 -0.55 8.28 7.86 2kj6A15 THR 52 HA 0.01 0.19 0.88 -0.75 4.39 4.72 2kj6A15 THR 52 HB -0.03 0.16 -0.27 -0.04 4.32 4.14 2kj6A15 THR 52 HG23 -0.00 -0.03 -0.25 -0.04 1.22 0.90 2kj6A15 SER 53 H 0.07 0.18 0.14 -0.55 8.46 8.30 2kj6A15 SER 53 HA 0.19 0.21 0.83 -0.75 4.49 4.97 2kj6A15 SER 53 HB2 0.05 -0.02 0.10 -0.04 3.95 4.04 2kj6A15 SER 53 HB3 0.06 -0.04 0.11 -0.04 3.93 4.02 2kj6A15 VAL 54 H 0.05 0.21 0.16 -0.55 8.24 8.11 2kj6A15 VAL 54 HA 0.02 0.16 0.34 -0.75 4.13 3.89 2kj6A15 VAL 54 HB -0.01 0.06 0.11 -0.04 2.12 2.24 2kj6A15 VAL 54 HG13 0.02 0.01 0.08 -0.04 0.97 1.03 2kj6A15 VAL 54 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.86 2kj6A15 ASN 55 H 0.01 -0.00 -0.42 -0.55 8.53 7.57 2kj6A15 ASN 55 HA -0.01 0.19 0.57 -0.75 4.76 4.75 2kj6A15 ASN 55 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.85 2kj6A15 ASN 55 HB3 0.01 -0.00 -0.03 -0.04 2.79 2.73 2kj6A15 ASN 55 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 2kj6A15 ASN 55 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.69 2kj6A15 SER 56 H 0.02 0.29 -0.37 -0.55 8.46 7.85 2kj6A15 SER 56 HA 0.00 0.14 0.57 -0.75 4.49 4.45 2kj6A15 SER 56 HB2 0.02 0.09 0.09 -0.04 3.95 4.10 2kj6A15 SER 56 HB3 0.01 0.04 0.15 -0.04 3.93 4.08 2kj6A15 MET 57 H -0.00 0.16 -0.77 -0.55 8.47 7.30 2kj6A15 MET 57 HA -0.02 0.15 0.86 -0.75 4.52 4.76 2kj6A15 MET 57 HB2 -0.01 0.02 -0.16 -0.04 2.15 1.96 2kj6A15 MET 57 HB3 -0.01 0.01 0.09 -0.04 2.03 2.07 2kj6A15 MET 57 HG2 -0.04 -0.02 -0.28 -0.04 2.63 2.25 2kj6A15 MET 57 HG3 -0.03 0.02 -0.07 -0.04 2.56 2.44 2kj6A15 MET 57 HE3 -0.06 -0.01 -0.09 -0.04 2.10 1.90 2kj6A15 ALA 58 H -0.03 0.19 -0.02 -0.55 8.40 7.99 2kj6A15 ALA 58 HA -0.03 0.08 0.43 -0.75 4.34 4.07 2kj6A15 ALA 58 HB3 -0.03 0.00 0.07 -0.04 1.41 1.42 2kj6A15 LEU 59 H -0.04 0.23 0.23 -0.55 8.37 8.24 2kj6A15 LEU 59 HA -0.08 0.29 0.91 -0.75 4.35 4.72 2kj6A15 LEU 59 HB2 -0.05 -0.02 0.18 -0.04 1.64 1.70 2kj6A15 LEU 59 HB3 -0.06 -0.06 -0.09 -0.04 1.64 1.39 2kj6A15 LEU 59 HG -0.04 0.23 -0.24 -0.04 1.64 1.55 2kj6A15 LEU 59 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2kj6A15 LEU 59 HD23 -0.06 0.02 -0.22 -0.04 0.89 0.58 2kj6A15 GLU 60 H -0.10 0.82 0.19 -0.55 8.60 8.97 2kj6A15 GLU 60 HA -0.15 0.11 0.82 -0.75 4.29 4.32 2kj6A15 GLU 60 HB2 -0.19 0.02 0.22 -0.04 2.09 2.10 2kj6A15 GLU 60 HB3 -0.37 -0.02 0.02 -0.04 1.99 1.59 2kj6A15 GLU 60 HG2 0.00 0.01 -0.07 -0.04 2.34 2.23 2kj6A15 GLU 60 HG3 0.01 0.04 -0.09 -0.04 2.34 2.25 2kj6A15 LEU 61 H -0.15 0.27 0.11 -0.55 8.37 8.05 2kj6A15 LEU 61 HA -0.13 0.38 0.76 -0.75 4.35 4.61 2kj6A15 LEU 61 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 2kj6A15 LEU 61 HB3 -0.12 -0.09 0.21 -0.04 1.64 1.60 2kj6A15 LEU 61 HG -0.20 -0.08 -0.26 -0.04 1.64 1.06 2kj6A15 LEU 61 HD13 -0.04 0.05 -0.14 -0.04 0.93 0.76 2kj6A15 LEU 61 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.49 2kj6A15 TYR 62 H -0.13 0.70 0.38 -0.55 8.29 8.68 2kj6A15 TYR 62 HA 0.04 0.15 0.56 -0.75 4.56 4.56 2kj6A15 TYR 62 HB2 0.09 0.05 -0.08 -0.04 3.06 3.07 2kj6A15 TYR 62 HB3 0.05 -0.31 -0.14 -0.04 2.98 2.54 2kj6A15 TYR 62 HD2 0.02 -0.04 -0.28 -0.04 7.15 6.81 2kj6A15 TYR 62 HE2 -0.16 0.00 -0.05 -0.04 6.85 6.60 2kj6A15 ASP 63 H 0.22 0.62 0.27 -0.55 8.40 8.97 2kj6A15 ASP 63 HA 0.56 0.11 0.60 -0.75 4.63 5.14 2kj6A15 ASP 63 HB2 0.13 0.08 0.08 -0.04 2.71 2.96 2kj6A15 ASP 63 HB3 0.15 0.12 0.18 -0.04 2.70 3.11 2kj6A15 ASP 64 H 0.17 -0.19 -0.01 -0.55 8.40 7.82 2kj6A15 ASP 64 HA 0.21 0.10 0.19 -0.75 4.63 4.37 2kj6A15 ASP 64 HB2 0.32 0.50 0.43 -0.04 2.71 3.92 2kj6A15 ASP 64 HB3 0.04 -0.15 -0.15 -0.04 2.70 2.41 2kj6A15 SER 65 H 0.02 0.03 0.12 -0.55 8.46 8.08 2kj6A15 SER 65 HA -0.04 0.22 0.55 -0.75 4.49 4.47 2kj6A15 SER 65 HB2 -0.04 -0.13 0.11 -0.04 3.95 3.85 2kj6A15 SER 65 HB3 -0.05 0.10 0.07 -0.04 3.93 4.01 2kj6A15 GLY 66 H -0.02 -0.27 0.11 -0.55 8.43 7.71 2kj6A15 GLY 66 HA2 -0.69 0.09 0.18 -0.51 4.01 3.08 2kj6A15 GLY 66 HA3 -0.29 0.26 0.67 -0.51 4.01 4.15 2kj6A15 SER 67 H 0.01 -0.17 0.19 -0.55 8.46 7.93 2kj6A15 SER 67 HA 0.05 0.22 0.78 -0.75 4.49 4.78 2kj6A15 SER 67 HB2 0.05 -0.08 0.13 -0.04 3.95 4.00 2kj6A15 SER 67 HB3 0.04 0.14 0.04 -0.04 3.93 4.11 2kj6A15 LYS 68 H 0.13 0.21 0.17 -0.55 8.42 8.37 2kj6A15 LYS 68 HA 0.14 0.25 0.69 -0.75 4.32 4.64 2kj6A15 LYS 68 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 2kj6A15 LYS 68 HB3 0.12 0.02 0.05 -0.04 1.79 1.95 2kj6A15 LYS 68 HG2 0.07 -0.01 0.14 -0.04 1.46 1.61 2kj6A15 LYS 68 HG3 0.03 -0.01 0.05 -0.04 1.46 1.50 2kj6A15 LYS 68 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 2kj6A15 LYS 68 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 2kj6A15 LYS 68 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2kj6A15 LYS 68 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 2kj6A15 VAL 69 H -0.01 0.49 0.25 -0.55 8.24 8.42 2kj6A15 VAL 69 HA -0.01 0.22 0.77 -0.75 4.13 4.36 2kj6A15 VAL 69 HB -0.05 -0.01 0.17 -0.04 2.12 2.19 2kj6A15 VAL 69 HG13 0.11 0.03 -0.05 -0.04 0.97 1.02 2kj6A15 VAL 69 HG23 -0.27 0.00 -0.20 -0.04 0.95 0.44 2kj6A15 ALA 70 H -0.06 0.16 -0.23 -0.55 8.40 7.72 2kj6A15 ALA 70 HA -0.16 0.03 0.58 -0.75 4.34 4.04 2kj6A15 ALA 70 HB3 -0.09 0.02 0.16 -0.04 1.41 1.46 2kj6A15 VAL 71 H -0.12 0.50 0.13 -0.55 8.24 8.20 2kj6A15 VAL 71 HA -0.04 0.16 0.54 -0.75 4.13 4.03 2kj6A15 VAL 71 HB -0.04 0.06 0.04 -0.04 2.12 2.14 2kj6A15 VAL 71 HG13 -0.15 -0.02 -0.00 -0.04 0.97 0.76 2kj6A15 VAL 71 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 2kj6A15 LEU 72 H -0.12 0.02 -0.09 -0.55 8.37 7.63 2kj6A15 LEU 72 HA -0.09 -0.11 0.33 -0.75 4.35 3.72 2kj6A15 LEU 72 HB2 -0.07 0.06 -0.30 -0.04 1.64 1.30 2kj6A15 LEU 72 HB3 -0.05 0.17 0.15 -0.04 1.64 1.87 2kj6A15 LEU 72 HG -0.05 0.06 -0.00 -0.04 1.64 1.61 2kj6A15 LEU 72 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 2kj6A15 LEU 72 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 2kj6A15 SER 73 H -0.09 0.03 0.05 -0.55 8.46 7.90 2kj6A15 SER 73 HA -0.03 0.23 0.57 -0.75 4.49 4.51 2kj6A15 SER 73 HB2 -0.02 0.14 -0.12 -0.04 3.95 3.92 2kj6A15 SER 73 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.82 2kj6A15 ASP 74 H -0.08 -0.03 0.11 -0.55 8.40 7.85 2kj6A15 ASP 74 HA -0.00 0.29 0.72 -0.75 4.63 4.88 2kj6A15 ASP 74 HB2 -0.10 -0.01 0.05 -0.04 2.71 2.60 2kj6A15 ASP 74 HB3 0.00 0.11 0.04 -0.04 2.70 2.81 2kj6A15 ASP 75 H -0.04 0.18 -0.34 -0.55 8.40 7.66 2kj6A15 ASP 75 HA -0.05 0.02 0.32 -0.75 4.63 4.17 2kj6A15 ASP 75 HB2 -0.04 0.02 -0.02 -0.04 2.71 2.62 2kj6A15 ASP 75 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 2kj6A15 SER 76 H -0.03 0.14 -0.27 -0.55 8.46 7.76 2kj6A15 SER 76 HA -0.03 0.09 0.76 -0.75 4.49 4.55 2kj6A15 SER 76 HB2 -0.03 0.06 0.17 -0.04 3.95 4.11 2kj6A15 SER 76 HB3 -0.03 -0.00 0.03 -0.04 3.93 3.88 2kj6A15 ARG 77 H -0.02 0.43 -0.50 -0.55 8.46 7.83 2kj6A15 ARG 77 HA -0.03 0.23 0.87 -0.75 4.34 4.66 2kj6A15 ARG 77 HB2 0.04 -0.05 -0.03 -0.04 1.90 1.82 2kj6A15 ARG 77 HB3 0.01 0.08 0.04 -0.04 1.80 1.89 2kj6A15 ARG 77 HG2 -0.02 0.11 -0.49 -0.04 1.67 1.23 2kj6A15 ARG 77 HG3 0.00 -0.10 -0.14 -0.04 1.67 1.39 2kj6A15 ARG 77 HD2 -0.06 0.04 -0.02 -0.04 3.22 3.13 2kj6A15 ARG 77 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.13 2kj6A15 PRO 78 HA 0.04 0.16 0.16 -0.51 4.44 4.29 2kj6A15 PRO 78 HB2 0.10 -0.04 0.06 -0.04 2.28 2.36 2kj6A15 PRO 78 HB3 0.03 0.11 0.14 -0.04 2.02 2.26 2kj6A15 PRO 78 HG2 0.06 -0.04 0.13 -0.04 2.03 2.14 2kj6A15 PRO 78 HG3 -0.03 0.07 0.09 -0.04 2.03 2.11 2kj6A15 PRO 78 HD2 -0.06 0.08 0.21 -0.04 3.68 3.88 2kj6A15 PRO 78 HD3 -0.04 0.18 0.14 -0.04 3.65 3.89 2kj6A15 LEU 79 H 0.07 0.43 0.23 -0.55 8.37 8.55 2kj6A15 LEU 79 HA 0.12 0.04 0.40 -0.75 4.35 4.16 2kj6A15 LEU 79 HB2 0.06 0.05 0.17 -0.04 1.64 1.89 2kj6A15 LEU 79 HB3 0.10 0.01 0.16 -0.04 1.64 1.87 2kj6A15 LEU 79 HG 0.19 -0.01 -0.09 -0.04 1.64 1.68 2kj6A15 LEU 79 HD13 0.07 -0.01 0.06 -0.04 0.93 1.01 2kj6A15 LEU 79 HD23 0.18 -0.00 -0.03 -0.04 0.89 1.00 2kj6A15 GLY 80 H 0.12 0.75 0.01 -0.55 8.43 8.76 2kj6A15 GLY 80 HA2 0.11 0.06 0.37 -0.51 4.01 4.04 2kj6A15 GLY 80 HA3 0.10 -0.00 0.26 -0.51 4.01 3.85 2kj6A15 PHE 81 H 0.26 0.31 -0.57 -0.55 8.34 7.79 2kj6A15 PHE 81 HA 0.05 0.09 0.48 -0.75 4.62 4.49 2kj6A15 PHE 81 HB2 0.05 -0.07 0.05 -0.04 3.15 3.14 2kj6A15 PHE 81 HB3 0.08 0.16 0.05 -0.04 3.06 3.31 2kj6A15 PHE 81 HD2 0.06 -0.01 -0.07 -0.04 7.28 7.22 2kj6A15 PHE 81 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.34 2kj6A15 PHE 81 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.28 2kj6A15 PHE 82 H 0.30 0.28 -0.29 -0.55 8.34 8.08 2kj6A15 PHE 82 HA -0.03 0.06 0.38 -0.75 4.62 4.27 2kj6A15 PHE 82 HB2 0.10 -0.07 0.06 -0.04 3.15 3.20 2kj6A15 PHE 82 HB3 0.09 0.12 0.06 -0.04 3.06 3.29 2kj6A15 PHE 82 HD2 0.09 -0.01 -0.17 -0.04 7.28 7.14 2kj6A15 PHE 82 HE2 0.07 -0.03 -0.03 -0.04 7.38 7.35 2kj6A15 PHE 82 HZ 0.04 -0.02 -0.00 -0.04 7.32 7.30 2kj6A15 SER 83 H 0.11 0.10 -0.45 -0.55 8.46 7.67 2kj6A15 SER 83 HA 0.03 0.02 0.31 -0.75 4.49 4.10 2kj6A15 SER 83 HB2 -0.12 0.02 -0.13 -0.04 3.95 3.68 2kj6A15 SER 83 HB3 -0.18 0.15 0.38 -0.04 3.93 4.24 2kj6A15 PRO 84 HA 0.41 0.16 0.52 -0.51 4.44 5.03 2kj6A15 PRO 84 HB2 0.63 0.01 0.07 -0.04 2.28 2.95 2kj6A15 PRO 84 HB3 0.59 0.02 -0.01 -0.04 2.02 2.58 2kj6A15 PRO 84 HG2 0.21 -0.00 -0.18 -0.04 2.03 2.02 2kj6A15 PRO 84 HG3 0.29 0.08 -0.03 -0.04 2.03 2.33 2kj6A15 PRO 84 HD2 0.12 0.07 0.05 -0.04 3.68 3.88 2kj6A15 PRO 84 HD3 0.20 0.10 0.16 -0.04 3.65 4.07 2kj6A15 PHE 85 H 0.39 0.10 0.12 -0.55 8.34 8.40 2kj6A15 PHE 85 HA -0.08 0.15 0.72 -0.75 4.62 4.65 2kj6A15 PHE 85 HB2 -0.02 0.02 0.04 -0.04 3.15 3.15 2kj6A15 PHE 85 HB3 -0.42 -0.03 0.10 -0.04 3.06 2.68 2kj6A15 PHE 85 HD2 -0.24 0.02 -0.13 -0.04 7.28 6.89 2kj6A15 PHE 85 HE2 -0.03 0.12 -0.06 -0.04 7.38 7.36 2kj6A15 PHE 85 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.20 2kj6A15 ASP 86 H -0.55 0.20 0.10 -0.55 8.40 7.61 2kj6A15 ASP 86 HA -0.34 0.01 0.62 -0.75 4.63 4.17 2kj6A15 ASP 86 HB2 -0.16 0.04 0.12 -0.04 2.71 2.67 2kj6A15 ASP 86 HB3 -0.26 0.03 0.26 -0.04 2.70 2.69 2kj6A15 GLY 87 H -0.50 0.15 0.21 -0.55 8.43 7.74 2kj6A15 GLY 87 HA2 0.18 0.22 0.42 -0.51 4.01 4.32 2kj6A15 GLY 87 HA3 -0.16 0.13 0.95 -0.51 4.01 4.43 2kj6A15 PHE 88 H 0.04 -0.03 0.25 -0.55 8.34 8.05 2kj6A15 PHE 88 HA 0.28 0.46 0.62 -0.75 4.62 5.22 2kj6A15 PHE 88 HB2 0.12 -0.11 0.07 -0.04 3.15 3.19 2kj6A15 PHE 88 HB3 0.13 0.06 0.08 -0.04 3.06 3.29 2kj6A15 PHE 88 HD2 0.16 0.05 0.15 -0.04 7.28 7.60 2kj6A15 PHE 88 HE2 0.16 -0.05 0.05 -0.04 7.38 7.51 2kj6A15 PHE 88 HZ 0.22 -0.16 0.12 -0.04 7.32 7.46 2kj6A15 ARG 89 H 0.38 0.58 0.08 -0.55 8.46 8.94 2kj6A15 ARG 89 HA 0.26 0.33 0.90 -0.75 4.34 5.07 2kj6A15 ARG 89 HB2 0.38 -0.21 0.11 -0.04 1.90 2.13 2kj6A15 ARG 89 HB3 0.31 0.05 -0.05 -0.04 1.80 2.07 2kj6A15 ARG 89 HG2 0.26 0.01 -0.25 -0.04 1.67 1.66 2kj6A15 ARG 89 HG3 0.23 0.03 -0.09 -0.04 1.67 1.79 2kj6A15 ARG 89 HD2 0.18 -0.01 -0.09 -0.04 3.22 3.26 2kj6A15 ARG 89 HD3 0.19 0.11 -0.18 -0.04 3.22 3.30 2kj6A15 LEU 90 H 0.18 0.94 0.22 -0.55 8.37 9.15 2kj6A15 LEU 90 HA 0.01 0.08 0.70 -0.75 4.35 4.39 2kj6A15 LEU 90 HB2 0.08 -0.02 0.16 -0.04 1.64 1.82 2kj6A15 LEU 90 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 2kj6A15 LEU 90 HG 0.13 0.01 -0.27 -0.04 1.64 1.47 2kj6A15 LEU 90 HD13 0.08 0.01 -0.14 -0.04 0.93 0.84 2kj6A15 LEU 90 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 2kj6A15 HIS 91 H -0.06 0.60 -0.01 -0.55 8.41 8.39 2kj6A15 HIS 91 HA 0.03 0.41 0.74 -0.75 4.63 5.05 2kj6A15 HIS 91 HB2 -0.02 -0.01 0.07 -0.04 3.26 3.27 2kj6A15 HIS 91 HB3 -0.26 -0.11 0.26 -0.04 3.20 3.05 2kj6A15 HIS 91 HD2 0.11 0.11 -0.24 -0.04 6.97 6.91 2kj6A15 HIS 91 HE1 0.08 -0.04 -0.08 -0.04 7.75 7.67 2kj6A15 ILE 92 H -0.08 0.71 0.31 -0.55 8.25 8.65 2kj6A15 ILE 92 HA -0.12 0.19 0.73 -0.75 4.18 4.22 2kj6A15 ILE 92 HB -0.04 -0.12 0.14 -0.04 1.89 1.83 2kj6A15 ILE 92 HG12 -0.09 -0.01 -0.15 -0.04 1.49 1.21 2kj6A15 ILE 92 HG13 -0.09 0.17 -0.09 -0.04 1.21 1.16 2kj6A15 ILE 92 HG23 -0.07 0.00 -0.18 -0.04 0.93 0.64 2kj6A15 ILE 92 HD13 -0.22 -0.01 -0.07 -0.04 0.88 0.53 2kj6A15 ILE 93 H -0.15 0.70 0.31 -0.55 8.25 8.56 2kj6A15 ILE 93 HA -0.21 0.02 0.60 -0.75 4.18 3.83 2kj6A15 ILE 93 HB -0.06 -0.04 0.18 -0.04 1.89 1.93 2kj6A15 ILE 93 HG12 -0.10 0.14 0.02 -0.04 1.49 1.51 2kj6A15 ILE 93 HG13 -0.02 -0.03 -0.02 -0.04 1.21 1.11 2kj6A15 ILE 93 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.67 2kj6A15 ILE 93 HD13 -0.05 -0.00 -0.08 -0.04 0.88 0.71 2kj6A15 ASP 94 H -0.09 0.14 0.18 -0.55 8.40 8.08 2kj6A15 ASP 94 HA -0.00 0.09 0.70 -0.75 4.63 4.67 2kj6A15 ASP 94 HB2 -0.09 -0.02 0.26 -0.04 2.71 2.82 2kj6A15 ASP 94 HB3 -0.05 0.08 0.12 -0.04 2.70 2.82 2kj6A15 LEU 95 H -0.02 0.32 0.22 -0.55 8.37 8.34 2kj6A15 LEU 95 HA -0.01 0.18 0.63 -0.75 4.35 4.40 2kj6A15 LEU 95 HB2 -0.01 0.00 0.14 -0.04 1.64 1.73 2kj6A15 LEU 95 HB3 -0.02 -0.04 -0.20 -0.04 1.64 1.34 2kj6A15 LEU 95 HG -0.01 0.08 -0.12 -0.04 1.64 1.55 2kj6A15 LEU 95 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2kj6A15 LEU 95 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.80 2kj6A15 ASP 96 H -0.00 -0.03 0.10 -0.55 8.40 7.92 2kj6A15 ASP 96 HA -0.01 0.22 0.60 -0.75 4.63 4.69 2kj6A15 ASP 96 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 2kj6A15 ASP 96 HB3 0.00 -0.07 0.17 -0.04 2.70 2.76 2kj6A15 PRO 97 HA -0.01 0.10 0.23 -0.51 4.44 4.25 2kj6A15 PRO 97 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 2kj6A15 PRO 97 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 2kj6A15 PRO 97 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2kj6A15 PRO 97 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2kj6A15 PRO 97 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 2kj6A15 PRO 97 HD3 -0.01 0.33 0.44 -0.04 3.65 4.37