============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 -14.327 21.201 11.855 -99.200 -91.000 TYR 18 0.840 0.408 29.530 9.320 -99.200 -91.000 HIS 36 0.900 9.311 16.111 -8.582 -99.200 -91.000 HIS 39 0.900 11.769 21.624 -5.599 -99.200 -91.000 HIS 50 0.900 9.991 11.752 10.314 -99.200 -91.000 HIS 59 0.900 -8.988 5.505 6.048 -99.200 -91.000 TYR 72 0.840 0.314 14.363 0.455 -99.200 -91.000 HIS 78 0.900 -16.018 11.988 0.404 -99.200 -91.000 HIS 88 0.900 -20.591 28.863 -2.795 -99.200 -91.000 HIS 89 0.900 -20.846 30.880 4.739 -99.200 -91.000 HIS 92 0.900 -21.686 34.279 1.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjcA16 ASN 9 H -0.00 0.10 -0.06 -0.55 8.53 8.02 2kjcA16 ASN 9 HA -0.00 -0.07 0.26 -0.75 4.76 4.20 2kjcA16 ASN 9 HB2 -0.00 0.09 0.10 -0.04 2.88 3.03 2kjcA16 ASN 9 HB3 -0.00 0.01 0.18 -0.04 2.79 2.93 2kjcA16 ASN 9 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 2kjcA16 ASN 9 HD22 -0.01 0.09 0.04 -0.04 7.74 7.82 2kjcA16 THR 10 H -0.00 0.23 0.13 -0.55 8.28 8.09 2kjcA16 THR 10 HA -0.00 0.18 0.63 -0.75 4.39 4.44 2kjcA16 THR 10 HB -0.00 0.04 0.08 -0.04 4.32 4.40 2kjcA16 THR 10 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 2kjcA16 ASP 11 H -0.00 0.02 -0.12 -0.55 8.40 7.75 2kjcA16 ASP 11 HA 0.00 0.18 0.48 -0.75 4.63 4.53 2kjcA16 ASP 11 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 2kjcA16 ASP 11 HB3 -0.00 0.00 0.02 -0.04 2.70 2.68 2kjcA16 THR 12 H 0.00 0.08 -0.25 -0.55 8.28 7.55 2kjcA16 THR 12 HA 0.00 0.11 0.37 -0.75 4.39 4.13 2kjcA16 THR 12 HB 0.00 0.04 0.13 -0.04 4.32 4.46 2kjcA16 THR 12 HG23 0.01 0.03 -0.08 -0.04 1.22 1.13 2kjcA16 LEU 13 H 0.00 0.24 -0.10 -0.55 8.37 7.97 2kjcA16 LEU 13 HA 0.01 0.04 0.32 -0.75 4.35 3.97 2kjcA16 LEU 13 HB2 0.00 0.05 0.06 -0.04 1.64 1.71 2kjcA16 LEU 13 HB3 -0.00 0.04 -0.00 -0.04 1.64 1.64 2kjcA16 LEU 13 HG -0.00 0.01 0.06 -0.04 1.64 1.67 2kjcA16 LEU 13 HD13 0.00 0.01 0.08 -0.04 0.93 0.98 2kjcA16 LEU 13 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 2kjcA16 GLU 14 H 0.01 0.12 -0.81 -0.55 8.60 7.37 2kjcA16 GLU 14 HA 0.01 0.04 0.48 -0.75 4.29 4.07 2kjcA16 GLU 14 HB2 0.01 0.09 0.14 -0.04 2.09 2.28 2kjcA16 GLU 14 HB3 0.01 0.12 0.12 -0.04 1.99 2.20 2kjcA16 GLU 14 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 2kjcA16 GLU 14 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2kjcA16 ARG 15 H 0.02 0.53 0.05 -0.55 8.46 8.50 2kjcA16 ARG 15 HA 0.03 0.05 0.56 -0.75 4.34 4.23 2kjcA16 ARG 15 HB2 0.01 0.03 0.11 -0.04 1.90 2.00 2kjcA16 ARG 15 HB3 0.02 -0.04 0.19 -0.04 1.80 1.92 2kjcA16 ARG 15 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.49 2kjcA16 ARG 15 HG3 0.02 0.00 0.04 -0.04 1.67 1.68 2kjcA16 ARG 15 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.09 2kjcA16 ARG 15 HD3 -0.00 0.07 -0.03 -0.04 3.22 3.22 2kjcA16 VAL 16 H 0.04 0.79 0.11 -0.55 8.24 8.63 2kjcA16 VAL 16 HA 0.08 0.04 0.34 -0.75 4.13 3.84 2kjcA16 VAL 16 HB 0.06 0.04 0.02 -0.04 2.12 2.20 2kjcA16 VAL 16 HG13 0.16 -0.00 -0.07 -0.04 0.97 1.02 2kjcA16 VAL 16 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 2kjcA16 THR 17 H 0.07 0.36 -0.50 -0.55 8.28 7.65 2kjcA16 THR 17 HA 0.14 0.03 0.46 -0.75 4.39 4.26 2kjcA16 THR 17 HB 0.04 0.13 0.08 -0.04 4.32 4.52 2kjcA16 THR 17 HG23 -0.00 -0.03 0.02 -0.04 1.22 1.16 2kjcA16 GLU 18 H 0.07 0.38 -0.27 -0.55 8.60 8.24 2kjcA16 GLU 18 HA 0.07 -0.05 0.39 -0.75 4.29 3.94 2kjcA16 GLU 18 HB2 0.04 0.07 0.21 -0.04 2.09 2.37 2kjcA16 GLU 18 HB3 0.04 0.19 0.15 -0.04 1.99 2.33 2kjcA16 GLU 18 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.27 2kjcA16 GLU 18 HG3 0.03 -0.07 0.10 -0.04 2.34 2.36 2kjcA16 ILE 19 H 0.12 0.34 -0.66 -0.55 8.25 7.51 2kjcA16 ILE 19 HA -0.01 0.05 0.41 -0.75 4.18 3.87 2kjcA16 ILE 19 HB -0.07 0.12 0.05 -0.04 1.89 1.96 2kjcA16 ILE 19 HG12 0.07 0.16 0.09 -0.04 1.49 1.76 2kjcA16 ILE 19 HG13 0.01 -0.08 0.00 -0.04 1.21 1.10 2kjcA16 ILE 19 HG23 -0.14 -0.02 -0.02 -0.04 0.93 0.71 2kjcA16 ILE 19 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.72 2kjcA16 PHE 20 H 0.36 0.36 -0.21 -0.55 8.34 8.30 2kjcA16 PHE 20 HA 0.02 0.12 0.50 -0.75 4.62 4.51 2kjcA16 PHE 20 HB2 0.01 0.11 0.24 -0.04 3.15 3.47 2kjcA16 PHE 20 HB3 0.02 -0.02 -0.01 -0.04 3.06 3.00 2kjcA16 PHE 20 HD2 0.02 0.09 0.07 -0.04 7.28 7.41 2kjcA16 PHE 20 HE2 0.01 0.00 -0.03 -0.04 7.38 7.33 2kjcA16 PHE 20 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 2kjcA16 LYS 21 H 0.20 0.41 0.09 -0.55 8.42 8.56 2kjcA16 LYS 21 HA 0.09 0.02 0.37 -0.75 4.32 4.05 2kjcA16 LYS 21 HB2 0.07 0.04 0.12 -0.04 1.87 2.06 2kjcA16 LYS 21 HB3 0.06 0.07 0.00 -0.04 1.79 1.89 2kjcA16 LYS 21 HG2 0.04 -0.05 0.09 -0.04 1.46 1.50 2kjcA16 LYS 21 HG3 0.05 -0.01 0.08 -0.04 1.46 1.54 2kjcA16 LYS 21 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 2kjcA16 LYS 21 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 2kjcA16 LYS 21 HE2 0.03 -0.01 0.01 -0.04 2.99 2.99 2kjcA16 LYS 21 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 2kjcA16 ALA 22 H 0.06 0.25 -0.91 -0.55 8.40 7.25 2kjcA16 ALA 22 HA 0.02 -0.01 0.45 -0.75 4.34 4.04 2kjcA16 ALA 22 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2kjcA16 LEU 23 H 0.04 0.61 -0.62 -0.55 8.37 7.85 2kjcA16 LEU 23 HA 0.00 0.07 0.69 -0.75 4.35 4.36 2kjcA16 LEU 23 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 2kjcA16 LEU 23 HB3 -0.01 -0.09 0.11 -0.04 1.64 1.61 2kjcA16 LEU 23 HG -0.04 0.06 -0.39 -0.04 1.64 1.22 2kjcA16 LEU 23 HD13 -0.15 -0.05 -0.00 -0.04 0.93 0.69 2kjcA16 LEU 23 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2kjcA16 GLY 24 H 0.04 0.32 -0.13 -0.55 8.43 8.11 2kjcA16 GLY 24 HA2 0.07 0.06 0.35 -0.51 4.01 3.98 2kjcA16 GLY 24 HA3 0.05 -0.00 0.34 -0.51 4.01 3.89 2kjcA16 ASP 25 H -0.00 0.11 -0.06 -0.55 8.40 7.90 2kjcA16 ASP 25 HA -0.07 -0.00 0.39 -0.75 4.63 4.19 2kjcA16 ASP 25 HB2 -0.09 0.02 0.06 -0.04 2.71 2.66 2kjcA16 ASP 25 HB3 -0.22 -0.08 0.05 -0.04 2.70 2.41 2kjcA16 TYR 26 H -0.07 0.15 0.25 -0.55 8.29 8.07 2kjcA16 TYR 26 HA 0.02 0.22 0.49 -0.75 4.56 4.54 2kjcA16 TYR 26 HB2 0.02 0.01 0.09 -0.04 3.06 3.13 2kjcA16 TYR 26 HB3 0.02 0.12 0.17 -0.04 2.98 3.24 2kjcA16 TYR 26 HD2 0.02 0.04 -0.08 -0.04 7.15 7.09 2kjcA16 TYR 26 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 2kjcA16 ASN 27 H -0.85 0.07 -0.20 -0.55 8.53 7.00 2kjcA16 ASN 27 HA -0.06 0.12 0.38 -0.75 4.76 4.44 2kjcA16 ASN 27 HB2 -0.45 0.03 0.08 -0.04 2.88 2.49 2kjcA16 ASN 27 HB3 -0.23 -0.01 -0.02 -0.04 2.79 2.49 2kjcA16 ASN 27 HD21 -0.09 -0.01 -0.05 -0.04 7.03 6.84 2kjcA16 ASN 27 HD22 -0.04 0.01 -0.08 -0.04 7.74 7.59 2kjcA16 ARG 28 H -0.11 0.23 -0.42 -0.55 8.46 7.62 2kjcA16 ARG 28 HA -0.01 0.04 0.45 -0.75 4.34 4.07 2kjcA16 ARG 28 HB2 -0.02 0.23 -0.02 -0.04 1.90 2.06 2kjcA16 ARG 28 HB3 -0.00 0.00 0.05 -0.04 1.80 1.81 2kjcA16 ARG 28 HG2 -0.04 -0.03 -0.04 -0.04 1.67 1.52 2kjcA16 ARG 28 HG3 -0.07 -0.11 -0.03 -0.04 1.67 1.41 2kjcA16 ARG 28 HD2 -0.03 0.10 -0.03 -0.04 3.22 3.23 2kjcA16 ARG 28 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 2kjcA16 ILE 29 H 0.02 0.26 -0.44 -0.55 8.25 7.54 2kjcA16 ILE 29 HA 0.03 0.08 0.52 -0.75 4.18 4.05 2kjcA16 ILE 29 HB 0.08 0.10 0.13 -0.04 1.89 2.17 2kjcA16 ILE 29 HG12 0.03 -0.01 -0.00 -0.04 1.49 1.47 2kjcA16 ILE 29 HG13 0.04 0.07 0.09 -0.04 1.21 1.38 2kjcA16 ILE 29 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.91 2kjcA16 ILE 29 HD13 0.08 0.04 0.02 -0.04 0.88 0.98 2kjcA16 ARG 30 H 0.06 0.39 -0.11 -0.55 8.46 8.24 2kjcA16 ARG 30 HA 0.05 0.09 0.45 -0.75 4.34 4.17 2kjcA16 ARG 30 HB2 0.07 0.07 0.10 -0.04 1.90 2.10 2kjcA16 ARG 30 HB3 0.06 0.01 0.03 -0.04 1.80 1.86 2kjcA16 ARG 30 HG2 0.07 0.00 0.01 -0.04 1.67 1.72 2kjcA16 ARG 30 HG3 0.13 0.12 0.05 -0.04 1.67 1.94 2kjcA16 ARG 30 HD2 0.08 0.02 0.00 -0.04 3.22 3.27 2kjcA16 ARG 30 HD3 0.13 -0.02 -0.02 -0.04 3.22 3.26 2kjcA16 ILE 31 H 0.04 0.24 -0.36 -0.55 8.25 7.62 2kjcA16 ILE 31 HA 0.04 0.09 0.47 -0.75 4.18 4.04 2kjcA16 ILE 31 HB 0.05 0.07 0.12 -0.04 1.89 2.09 2kjcA16 ILE 31 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 2kjcA16 ILE 31 HG13 0.03 0.16 0.07 -0.04 1.21 1.42 2kjcA16 ILE 31 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 2kjcA16 ILE 31 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 2kjcA16 MET 32 H 0.04 0.47 -0.10 -0.55 8.47 8.34 2kjcA16 MET 32 HA 0.03 -0.02 0.28 -0.75 4.52 4.05 2kjcA16 MET 32 HB2 0.03 0.13 0.11 -0.04 2.15 2.38 2kjcA16 MET 32 HB3 0.02 -0.05 -0.02 -0.04 2.03 1.93 2kjcA16 MET 32 HG2 0.07 -0.09 0.03 -0.04 2.63 2.59 2kjcA16 MET 32 HG3 0.06 0.10 0.14 -0.04 2.56 2.82 2kjcA16 MET 32 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 2kjcA16 GLU 33 H 0.02 0.28 -0.71 -0.55 8.60 7.64 2kjcA16 GLU 33 HA 0.01 0.01 0.38 -0.75 4.29 3.93 2kjcA16 GLU 33 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2kjcA16 GLU 33 HB3 0.02 0.19 0.08 -0.04 1.99 2.25 2kjcA16 GLU 33 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 2kjcA16 GLU 33 HG3 0.01 -0.05 0.04 -0.04 2.34 2.29 2kjcA16 LEU 34 H 0.02 0.38 -0.17 -0.55 8.37 8.05 2kjcA16 LEU 34 HA 0.01 0.03 0.45 -0.75 4.35 4.09 2kjcA16 LEU 34 HB2 0.02 0.09 0.23 -0.04 1.64 1.94 2kjcA16 LEU 34 HB3 0.02 -0.02 0.16 -0.04 1.64 1.76 2kjcA16 LEU 34 HG 0.02 -0.03 0.02 -0.04 1.64 1.62 2kjcA16 LEU 34 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 2kjcA16 LEU 34 HD23 0.02 0.00 0.04 -0.04 0.89 0.90 2kjcA16 LEU 35 H -0.00 0.43 -0.07 -0.55 8.37 8.18 2kjcA16 LEU 35 HA -0.04 0.32 0.15 -0.75 4.35 4.02 2kjcA16 LEU 35 HB2 -0.07 0.07 -0.03 -0.04 1.64 1.56 2kjcA16 LEU 35 HB3 -0.16 -0.11 -0.09 -0.04 1.64 1.24 2kjcA16 LEU 35 HG -0.09 -0.01 -0.02 -0.04 1.64 1.48 2kjcA16 LEU 35 HD13 0.04 0.05 -0.06 -0.04 0.93 0.91 2kjcA16 LEU 35 HD23 -0.29 -0.02 -0.12 -0.04 0.89 0.42 2kjcA16 SER 36 H -0.02 0.24 -0.99 -0.55 8.46 7.14 2kjcA16 SER 36 HA -0.04 -0.09 0.33 -0.75 4.49 3.94 2kjcA16 SER 36 HB2 -0.01 0.18 0.09 -0.04 3.95 4.17 2kjcA16 SER 36 HB3 -0.02 -0.15 0.07 -0.04 3.93 3.79 2kjcA16 VAL 37 H -0.02 0.57 -0.17 -0.55 8.24 8.08 2kjcA16 VAL 37 HA -0.01 0.01 0.56 -0.75 4.13 3.94 2kjcA16 VAL 37 HB -0.01 0.09 0.13 -0.04 2.12 2.30 2kjcA16 VAL 37 HG13 -0.01 -0.04 0.01 -0.04 0.97 0.90 2kjcA16 VAL 37 HG23 -0.00 0.03 0.09 -0.04 0.95 1.02 2kjcA16 SER 38 H -0.02 0.34 -0.13 -0.55 8.46 8.10 2kjcA16 SER 38 HA -0.03 -0.03 0.47 -0.75 4.49 4.15 2kjcA16 SER 38 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.89 2kjcA16 SER 38 HB3 -0.02 0.12 -0.22 -0.04 3.93 3.77 2kjcA16 GLU 39 H -0.04 0.05 0.12 -0.55 8.60 8.19 2kjcA16 GLU 39 HA -0.09 0.03 0.43 -0.75 4.29 3.90 2kjcA16 GLU 39 HB2 -0.06 0.05 0.15 -0.04 2.09 2.19 2kjcA16 GLU 39 HB3 -0.07 -0.02 0.16 -0.04 1.99 2.02 2kjcA16 GLU 39 HG2 -0.01 -0.01 -0.19 -0.04 2.34 2.08 2kjcA16 GLU 39 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2kjcA16 ALA 40 H -0.05 0.38 0.29 -0.55 8.40 8.48 2kjcA16 ALA 40 HA 0.05 0.05 0.60 -0.75 4.34 4.29 2kjcA16 ALA 40 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 2kjcA16 SER 41 H 0.08 0.09 0.12 -0.55 8.46 8.21 2kjcA16 SER 41 HA -0.01 0.21 0.73 -0.75 4.49 4.67 2kjcA16 SER 41 HB2 -0.11 0.13 0.10 -0.04 3.95 4.03 2kjcA16 SER 41 HB3 -0.53 -0.11 0.11 -0.04 3.93 3.36 2kjcA16 VAL 42 H -0.10 0.20 0.20 -0.55 8.24 7.99 2kjcA16 VAL 42 HA -0.02 0.17 0.49 -0.75 4.13 4.02 2kjcA16 VAL 42 HB -0.07 -0.07 0.22 -0.04 2.12 2.16 2kjcA16 VAL 42 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.83 2kjcA16 VAL 42 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 2kjcA16 GLY 43 H -0.16 0.11 0.09 -0.55 8.43 7.94 2kjcA16 GLY 43 HA2 0.02 0.13 0.42 -0.51 4.01 4.07 2kjcA16 GLY 43 HA3 -0.07 0.07 0.29 -0.51 4.01 3.80 2kjcA16 HIS 44 H -0.33 -0.06 -0.41 -0.55 8.41 7.06 2kjcA16 HIS 44 HA -0.51 0.16 0.43 -0.75 4.63 3.95 2kjcA16 HIS 44 HB2 -0.08 -0.19 0.06 -0.04 3.26 3.01 2kjcA16 HIS 44 HB3 -0.14 0.14 0.01 -0.04 3.20 3.16 2kjcA16 HIS 44 HD2 -0.04 0.02 0.02 -0.04 6.97 6.93 2kjcA16 HIS 44 HE1 -0.03 0.04 -0.03 -0.04 7.75 7.68 2kjcA16 ILE 45 H 0.01 0.41 -0.23 -0.55 8.25 7.89 2kjcA16 ILE 45 HA 0.04 0.11 0.49 -0.75 4.18 4.07 2kjcA16 ILE 45 HB 0.07 0.07 0.03 -0.04 1.89 2.02 2kjcA16 ILE 45 HG12 0.07 -0.11 0.07 -0.04 1.49 1.47 2kjcA16 ILE 45 HG13 0.07 0.03 0.07 -0.04 1.21 1.34 2kjcA16 ILE 45 HG23 0.05 0.00 -0.01 -0.04 0.93 0.92 2kjcA16 ILE 45 HD13 0.15 0.00 -0.04 -0.04 0.88 0.95 2kjcA16 SER 46 H 0.05 0.28 -0.50 -0.55 8.46 7.75 2kjcA16 SER 46 HA 0.08 -0.03 0.45 -0.75 4.49 4.24 2kjcA16 SER 46 HB2 0.27 0.07 0.04 -0.04 3.95 4.28 2kjcA16 SER 46 HB3 0.10 0.19 0.14 -0.04 3.93 4.32 2kjcA16 HIS 47 H 0.21 0.26 -0.74 -0.55 8.41 7.59 2kjcA16 HIS 47 HA 0.02 0.09 0.47 -0.75 4.63 4.46 2kjcA16 HIS 47 HB2 0.03 0.13 0.04 -0.04 3.26 3.43 2kjcA16 HIS 47 HB3 0.02 -0.04 0.08 -0.04 3.20 3.21 2kjcA16 HIS 47 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 2kjcA16 HIS 47 HE1 0.06 -0.05 0.03 -0.04 7.75 7.74 2kjcA16 GLN 48 H 0.12 0.45 -0.38 -0.55 8.47 8.11 2kjcA16 GLN 48 HA 0.07 0.09 0.51 -0.75 4.36 4.26 2kjcA16 GLN 48 HB2 0.06 -0.02 0.16 -0.04 2.15 2.31 2kjcA16 GLN 48 HB3 0.06 -0.06 0.14 -0.04 2.02 2.12 2kjcA16 GLN 48 HG2 0.05 -0.07 0.00 -0.04 2.40 2.34 2kjcA16 GLN 48 HG3 0.04 -0.01 -0.11 -0.04 2.39 2.27 2kjcA16 GLN 48 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.95 2kjcA16 GLN 48 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 2kjcA16 LEU 49 H 0.06 0.05 -0.06 -0.55 8.37 7.87 2kjcA16 LEU 49 HA 0.03 0.12 0.36 -0.75 4.35 4.11 2kjcA16 LEU 49 HB2 0.04 0.20 -0.26 -0.04 1.64 1.58 2kjcA16 LEU 49 HB3 0.03 -0.09 -0.13 -0.04 1.64 1.41 2kjcA16 LEU 49 HG 0.02 -0.06 -0.03 -0.04 1.64 1.53 2kjcA16 LEU 49 HD13 0.04 0.02 0.08 -0.04 0.93 1.02 2kjcA16 LEU 49 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2kjcA16 ASN 50 H 0.04 -0.00 0.13 -0.55 8.53 8.15 2kjcA16 ASN 50 HA 0.00 0.02 0.65 -0.75 4.76 4.68 2kjcA16 ASN 50 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 2kjcA16 ASN 50 HB3 -0.01 0.00 0.00 -0.04 2.79 2.74 2kjcA16 ASN 50 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.92 2kjcA16 ASN 50 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 2kjcA16 LEU 51 H -0.00 0.04 0.20 -0.55 8.37 8.06 2kjcA16 LEU 51 HA 0.01 0.26 0.65 -0.75 4.35 4.51 2kjcA16 LEU 51 HB2 -0.01 -0.12 0.22 -0.04 1.64 1.69 2kjcA16 LEU 51 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 2kjcA16 LEU 51 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 2kjcA16 LEU 51 HD13 0.00 0.00 -0.14 -0.04 0.93 0.75 2kjcA16 LEU 51 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2kjcA16 SER 52 H -0.02 0.05 0.14 -0.55 8.46 8.08 2kjcA16 SER 52 HA -0.02 0.12 0.53 -0.75 4.49 4.36 2kjcA16 SER 52 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.90 2kjcA16 SER 52 HB3 -0.05 -0.05 0.07 -0.04 3.93 3.87 2kjcA16 GLN 53 H -0.02 0.17 0.20 -0.55 8.47 8.28 2kjcA16 GLN 53 HA -0.02 0.21 0.55 -0.75 4.36 4.35 2kjcA16 GLN 53 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.19 2kjcA16 GLN 53 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 2kjcA16 GLN 53 HG2 -0.00 -0.01 0.14 -0.04 2.40 2.49 2kjcA16 GLN 53 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 2kjcA16 GLN 53 HE21 0.03 0.01 0.05 -0.04 6.97 7.03 2kjcA16 GLN 53 HE22 0.06 0.10 -0.02 -0.04 7.69 7.80 2kjcA16 SER 54 H -0.05 0.15 0.09 -0.55 8.46 8.11 2kjcA16 SER 54 HA -0.05 0.09 0.33 -0.75 4.49 4.10 2kjcA16 SER 54 HB2 -0.05 0.06 0.11 -0.04 3.95 4.04 2kjcA16 SER 54 HB3 -0.11 -0.03 0.05 -0.04 3.93 3.80 2kjcA16 ASN 55 H -0.12 -0.00 -0.98 -0.55 8.53 6.88 2kjcA16 ASN 55 HA -0.27 0.10 0.40 -0.75 4.76 4.23 2kjcA16 ASN 55 HB2 -0.07 0.20 -0.02 -0.04 2.88 2.95 2kjcA16 ASN 55 HB3 -0.08 0.03 -0.03 -0.04 2.79 2.67 2kjcA16 ASN 55 HD21 -0.05 0.04 0.01 -0.04 7.03 6.99 2kjcA16 ASN 55 HD22 -0.06 0.03 0.01 -0.04 7.74 7.68 2kjcA16 VAL 56 H -0.07 0.38 -0.04 -0.55 8.24 7.97 2kjcA16 VAL 56 HA -0.06 0.04 0.49 -0.75 4.13 3.84 2kjcA16 VAL 56 HB -0.04 0.06 0.12 -0.04 2.12 2.21 2kjcA16 VAL 56 HG13 -0.09 -0.00 -0.06 -0.04 0.97 0.78 2kjcA16 VAL 56 HG23 -0.03 0.04 0.02 -0.04 0.95 0.95 2kjcA16 SER 57 H -0.03 0.44 -0.21 -0.55 8.46 8.11 2kjcA16 SER 57 HA -0.01 0.04 0.29 -0.75 4.49 4.05 2kjcA16 SER 57 HB2 0.07 0.02 -0.02 -0.04 3.95 3.98 2kjcA16 SER 57 HB3 0.02 -0.06 -0.01 -0.04 3.93 3.85 2kjcA16 HIS 58 H 0.15 0.33 -0.41 -0.55 8.41 7.94 2kjcA16 HIS 58 HA -0.04 0.05 0.38 -0.75 4.63 4.27 2kjcA16 HIS 58 HB2 -0.03 0.16 0.18 -0.04 3.26 3.52 2kjcA16 HIS 58 HB3 -0.03 -0.03 0.01 -0.04 3.20 3.10 2kjcA16 HIS 58 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.89 2kjcA16 HIS 58 HE1 -0.02 -0.07 -0.00 -0.04 7.75 7.62 2kjcA16 GLN 59 H 0.04 0.39 -0.10 -0.55 8.47 8.25 2kjcA16 GLN 59 HA -0.01 0.01 0.39 -0.75 4.36 3.99 2kjcA16 GLN 59 HB2 -0.08 0.09 0.22 -0.04 2.15 2.34 2kjcA16 GLN 59 HB3 -0.07 -0.02 0.02 -0.04 2.02 1.90 2kjcA16 GLN 59 HG2 -0.01 0.17 0.15 -0.04 2.40 2.67 2kjcA16 GLN 59 HG3 -0.04 -0.04 0.02 -0.04 2.39 2.29 2kjcA16 GLN 59 HE21 -0.01 0.00 0.00 -0.04 6.97 6.92 2kjcA16 GLN 59 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 2kjcA16 LEU 60 H -0.12 0.59 -0.06 -0.55 8.37 8.24 2kjcA16 LEU 60 HA -0.20 -0.03 0.27 -0.75 4.35 3.63 2kjcA16 LEU 60 HB2 -0.11 0.14 -0.04 -0.04 1.64 1.58 2kjcA16 LEU 60 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.36 2kjcA16 LEU 60 HG -0.27 0.13 0.07 -0.04 1.64 1.53 2kjcA16 LEU 60 HD13 -0.16 -0.03 -0.16 -0.04 0.93 0.55 2kjcA16 LEU 60 HD23 -1.05 -0.01 -0.04 -0.04 0.89 -0.25 2kjcA16 LYS 61 H -0.04 0.33 -0.99 -0.55 8.42 7.16 2kjcA16 LYS 61 HA -0.04 0.02 0.45 -0.75 4.32 4.00 2kjcA16 LYS 61 HB2 -0.05 0.06 0.14 -0.04 1.87 1.98 2kjcA16 LYS 61 HB3 -0.05 0.09 0.14 -0.04 1.79 1.93 2kjcA16 LYS 61 HG2 -0.04 -0.03 -0.06 -0.04 1.46 1.28 2kjcA16 LYS 61 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 2kjcA16 LYS 61 HD2 -0.10 -0.01 -0.00 -0.04 1.69 1.53 2kjcA16 LYS 61 HD3 -0.10 -0.00 -0.01 -0.04 1.68 1.53 2kjcA16 LYS 61 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.84 2kjcA16 LYS 61 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2kjcA16 LEU 62 H -0.03 0.56 0.16 -0.55 8.37 8.51 2kjcA16 LEU 62 HA -0.02 0.04 0.51 -0.75 4.35 4.13 2kjcA16 LEU 62 HB2 -0.02 0.10 0.23 -0.04 1.64 1.90 2kjcA16 LEU 62 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.58 2kjcA16 LEU 62 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 2kjcA16 LEU 62 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2kjcA16 LEU 62 HD23 -0.02 0.05 0.02 -0.04 0.89 0.89 2kjcA16 LEU 63 H -0.04 0.41 -0.10 -0.55 8.37 8.10 2kjcA16 LEU 63 HA -0.00 0.03 0.34 -0.75 4.35 3.97 2kjcA16 LEU 63 HB2 -0.03 0.12 -0.08 -0.04 1.64 1.61 2kjcA16 LEU 63 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 2kjcA16 LEU 63 HG -0.05 0.10 -0.07 -0.04 1.64 1.58 2kjcA16 LEU 63 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.73 2kjcA16 LEU 63 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2kjcA16 LYS 64 H -0.03 0.26 -0.79 -0.55 8.42 7.31 2kjcA16 LYS 64 HA -0.04 0.14 0.32 -0.75 4.32 3.99 2kjcA16 LYS 64 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 2kjcA16 LYS 64 HB3 -0.02 0.22 0.10 -0.04 1.79 2.05 2kjcA16 LYS 64 HG2 -0.02 -0.07 -0.03 -0.04 1.46 1.30 2kjcA16 LYS 64 HG3 -0.01 -0.01 -0.19 -0.04 1.46 1.21 2kjcA16 LYS 64 HD2 -0.09 0.01 0.11 -0.04 1.69 1.68 2kjcA16 LYS 64 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 2kjcA16 LYS 64 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2kjcA16 LYS 64 HE3 -0.10 0.03 0.05 -0.04 2.99 2.92 2kjcA16 SER 65 H -0.00 0.39 -0.20 -0.55 8.46 8.10 2kjcA16 SER 65 HA 0.02 0.03 0.41 -0.75 4.49 4.20 2kjcA16 SER 65 HB2 0.00 0.02 0.21 -0.04 3.95 4.14 2kjcA16 SER 65 HB3 0.01 0.02 0.20 -0.04 3.93 4.12 2kjcA16 VAL 66 H 0.02 0.28 -0.11 -0.55 8.24 7.89 2kjcA16 VAL 66 HA 0.04 0.04 0.34 -0.75 4.13 3.80 2kjcA16 VAL 66 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 2kjcA16 VAL 66 HG13 0.02 -0.03 0.02 -0.04 0.97 0.94 2kjcA16 VAL 66 HG23 0.03 -0.01 0.01 -0.04 0.95 0.95 2kjcA16 HIS 67 H 0.06 0.20 -1.57 -0.55 8.41 6.56 2kjcA16 HIS 67 HA 0.01 0.14 0.30 -0.75 4.63 4.32 2kjcA16 HIS 67 HB2 0.00 0.01 -0.13 -0.04 3.26 3.11 2kjcA16 HIS 67 HB3 -0.00 0.08 0.15 -0.04 3.20 3.38 2kjcA16 HIS 67 HD2 0.00 0.02 0.07 -0.04 6.97 7.02 2kjcA16 HIS 67 HE1 0.01 -0.08 0.05 -0.04 7.75 7.69 2kjcA16 LEU 68 H 0.03 0.04 -0.60 -0.55 8.37 7.29 2kjcA16 LEU 68 HA 0.03 -0.00 0.34 -0.75 4.35 3.97 2kjcA16 LEU 68 HB2 0.02 0.03 0.05 -0.04 1.64 1.70 2kjcA16 LEU 68 HB3 0.02 -0.00 0.19 -0.04 1.64 1.80 2kjcA16 LEU 68 HG 0.02 -0.06 0.01 -0.04 1.64 1.57 2kjcA16 LEU 68 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2kjcA16 LEU 68 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2kjcA16 VAL 69 H 0.03 0.02 0.04 -0.55 8.24 7.78 2kjcA16 VAL 69 HA 0.02 -0.12 0.26 -0.75 4.13 3.53 2kjcA16 VAL 69 HB 0.19 0.20 0.16 -0.04 2.12 2.62 2kjcA16 VAL 69 HG13 0.13 -0.04 0.06 -0.04 0.97 1.08 2kjcA16 VAL 69 HG23 0.10 -0.01 -0.25 -0.04 0.95 0.76 2kjcA16 LYS 70 H 0.03 0.24 0.06 -0.55 8.42 8.20 2kjcA16 LYS 70 HA -0.04 0.17 0.66 -0.75 4.32 4.35 2kjcA16 LYS 70 HB2 -0.02 0.01 0.01 -0.04 1.87 1.83 2kjcA16 LYS 70 HB3 -0.03 -0.05 0.12 -0.04 1.79 1.79 2kjcA16 LYS 70 HG2 -0.16 0.00 0.06 -0.04 1.46 1.32 2kjcA16 LYS 70 HG3 -0.12 0.26 -0.48 -0.04 1.46 1.08 2kjcA16 LYS 70 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 2kjcA16 LYS 70 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.56 2kjcA16 LYS 70 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 2kjcA16 LYS 70 HE3 -0.04 0.00 0.05 -0.04 2.99 2.96 2kjcA16 ALA 71 H -0.01 0.27 0.20 -0.55 8.40 8.32 2kjcA16 ALA 71 HA 0.04 0.22 0.67 -0.75 4.34 4.52 2kjcA16 ALA 71 HB3 0.05 -0.00 -0.14 -0.04 1.41 1.27 2kjcA16 LYS 72 H 0.02 0.33 0.14 -0.55 8.42 8.36 2kjcA16 LYS 72 HA 0.00 0.07 0.75 -0.75 4.32 4.39 2kjcA16 LYS 72 HB2 0.00 0.06 -0.15 -0.04 1.87 1.74 2kjcA16 LYS 72 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2kjcA16 LYS 72 HG2 0.00 0.18 -0.13 -0.04 1.46 1.47 2kjcA16 LYS 72 HG3 0.00 -0.04 0.11 -0.04 1.46 1.49 2kjcA16 LYS 72 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2kjcA16 LYS 72 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 2kjcA16 LYS 72 HE2 0.00 0.01 0.03 -0.04 2.99 3.00 2kjcA16 LYS 72 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 2kjcA16 ARG 73 H 0.00 0.12 0.10 -0.55 8.46 8.13 2kjcA16 ARG 73 HA 0.00 0.10 0.45 -0.75 4.34 4.14 2kjcA16 ARG 73 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 2kjcA16 ARG 73 HB3 -0.00 -0.10 -0.06 -0.04 1.80 1.60 2kjcA16 ARG 73 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.51 2kjcA16 ARG 73 HG3 0.00 0.02 0.02 -0.04 1.67 1.68 2kjcA16 ARG 73 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 2kjcA16 ARG 73 HD3 -0.00 -0.02 -0.11 -0.04 3.22 3.04 2kjcA16 GLN 74 H -0.00 0.62 0.14 -0.55 8.47 8.69 2kjcA16 GLN 74 HA -0.00 0.08 0.66 -0.75 4.36 4.34 2kjcA16 GLN 74 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 2kjcA16 GLN 74 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.06 2kjcA16 GLN 74 HG2 0.00 0.10 0.05 -0.04 2.40 2.50 2kjcA16 GLN 74 HG3 0.00 0.19 -0.51 -0.04 2.39 2.03 2kjcA16 GLN 74 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2kjcA16 GLN 74 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 2kjcA16 GLY 75 H -0.00 0.16 0.07 -0.55 8.43 8.11 2kjcA16 GLY 75 HA2 -0.00 0.05 0.36 -0.51 4.01 3.92 2kjcA16 GLY 75 HA3 -0.00 0.18 0.57 -0.51 4.01 4.24 2kjcA16 GLN 76 H -0.00 0.10 0.04 -0.55 8.47 8.06 2kjcA16 GLN 76 HA -0.00 0.02 0.28 -0.75 4.36 3.90 2kjcA16 GLN 76 HB2 -0.00 0.24 -0.08 -0.04 2.15 2.27 2kjcA16 GLN 76 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.10 2kjcA16 GLN 76 HG2 -0.00 -0.12 -0.20 -0.04 2.40 2.04 2kjcA16 GLN 76 HG3 -0.00 0.05 -0.08 -0.04 2.39 2.32 2kjcA16 GLN 76 HE21 -0.00 -0.10 0.06 -0.04 6.97 6.89 2kjcA16 GLN 76 HE22 -0.00 0.04 0.02 -0.04 7.69 7.70 2kjcA16 SER 77 H -0.00 -0.01 -1.55 -0.55 8.46 6.35 2kjcA16 SER 77 HA -0.01 0.10 0.81 -0.75 4.49 4.63 2kjcA16 SER 77 HB2 -0.01 0.25 0.06 -0.04 3.95 4.21 2kjcA16 SER 77 HB3 -0.02 -0.08 -0.05 -0.04 3.93 3.74 2kjcA16 MET 78 H -0.01 0.17 0.09 -0.55 8.47 8.18 2kjcA16 MET 78 HA 0.01 0.08 0.66 -0.75 4.52 4.52 2kjcA16 MET 78 HB2 0.01 0.07 -0.12 -0.04 2.15 2.07 2kjcA16 MET 78 HB3 0.00 0.02 -0.07 -0.04 2.03 1.94 2kjcA16 MET 78 HG2 -0.01 -0.07 0.17 -0.04 2.63 2.68 2kjcA16 MET 78 HG3 0.00 -0.00 0.01 -0.04 2.56 2.53 2kjcA16 MET 78 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 2kjcA16 ILE 79 H 0.02 0.30 0.05 -0.55 8.25 8.06 2kjcA16 ILE 79 HA 0.03 0.04 0.75 -0.75 4.18 4.24 2kjcA16 ILE 79 HB 0.00 0.02 0.01 -0.04 1.89 1.88 2kjcA16 ILE 79 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.38 2kjcA16 ILE 79 HG13 -0.00 0.11 -0.22 -0.04 1.21 1.05 2kjcA16 ILE 79 HG23 0.00 -0.00 0.08 -0.04 0.93 0.97 2kjcA16 ILE 79 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.74 2kjcA16 TYR 80 H 0.12 0.19 0.21 -0.55 8.29 8.26 2kjcA16 TYR 80 HA -0.02 0.20 0.85 -0.75 4.56 4.83 2kjcA16 TYR 80 HB2 -0.02 -0.04 -0.02 -0.04 3.06 2.94 2kjcA16 TYR 80 HB3 -0.02 0.05 0.16 -0.04 2.98 3.13 2kjcA16 TYR 80 HD2 -0.01 0.05 0.02 -0.04 7.15 7.17 2kjcA16 TYR 80 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.73 2kjcA16 SER 81 H -0.20 0.41 0.26 -0.55 8.46 8.38 2kjcA16 SER 81 HA -0.53 0.06 0.48 -0.75 4.49 3.74 2kjcA16 SER 81 HB2 -0.15 -0.09 0.19 -0.04 3.95 3.86 2kjcA16 SER 81 HB3 -0.13 0.05 -0.31 -0.04 3.93 3.50 2kjcA16 LEU 82 H -0.15 0.13 0.08 -0.55 8.37 7.89 2kjcA16 LEU 82 HA -0.09 0.09 0.51 -0.75 4.35 4.10 2kjcA16 LEU 82 HB2 -0.06 0.11 -0.09 -0.04 1.64 1.56 2kjcA16 LEU 82 HB3 -0.05 -0.23 0.05 -0.04 1.64 1.37 2kjcA16 LEU 82 HG -0.11 0.02 -0.00 -0.04 1.64 1.50 2kjcA16 LEU 82 HD13 -0.05 0.03 -0.07 -0.04 0.93 0.79 2kjcA16 LEU 82 HD23 -0.10 0.00 -0.21 -0.04 0.89 0.54 2kjcA16 ASP 83 H -0.02 -0.05 0.09 -0.55 8.40 7.87 2kjcA16 ASP 83 HA -0.01 0.24 0.68 -0.75 4.63 4.78 2kjcA16 ASP 83 HB2 0.01 0.10 -0.05 -0.04 2.71 2.72 2kjcA16 ASP 83 HB3 0.04 -0.34 0.14 -0.04 2.70 2.50 2kjcA16 ASP 84 H 0.01 -0.17 0.05 -0.55 8.40 7.74 2kjcA16 ASP 84 HA -0.02 0.29 0.71 -0.75 4.63 4.86 2kjcA16 ASP 84 HB2 0.06 -0.28 0.19 -0.04 2.71 2.63 2kjcA16 ASP 84 HB3 -0.04 0.09 0.08 -0.04 2.70 2.79 2kjcA16 ILE 85 H -0.14 -0.16 0.28 -0.55 8.25 7.68 2kjcA16 ILE 85 HA -0.09 0.15 0.61 -0.75 4.18 4.10 2kjcA16 ILE 85 HB -0.14 0.02 0.14 -0.04 1.89 1.87 2kjcA16 ILE 85 HG12 -0.20 0.10 -0.07 -0.04 1.49 1.27 2kjcA16 ILE 85 HG13 -0.31 -0.11 -0.09 -0.04 1.21 0.67 2kjcA16 ILE 85 HG23 -0.08 0.04 -0.12 -0.04 0.93 0.72 2kjcA16 ILE 85 HD13 -0.77 -0.00 -0.22 -0.04 0.88 -0.15 2kjcA16 HIS 86 H -0.12 -0.18 0.26 -0.55 8.41 7.82 2kjcA16 HIS 86 HA -0.01 0.21 0.56 -0.75 4.63 4.64 2kjcA16 HIS 86 HB2 -0.00 -0.03 0.12 -0.04 3.26 3.32 2kjcA16 HIS 86 HB3 -0.01 0.12 0.04 -0.04 3.20 3.31 2kjcA16 HIS 86 HD2 -0.00 0.05 -0.01 -0.04 6.97 6.97 2kjcA16 HIS 86 HE1 0.01 0.06 0.00 -0.04 7.75 7.78 2kjcA16 VAL 87 H 0.05 -0.09 -0.01 -0.55 8.24 7.65 2kjcA16 VAL 87 HA 0.02 0.21 0.41 -0.75 4.13 4.02 2kjcA16 VAL 87 HB -0.00 -0.10 0.05 -0.04 2.12 2.03 2kjcA16 VAL 87 HG13 0.00 0.05 -0.07 -0.04 0.97 0.92 2kjcA16 VAL 87 HG23 0.03 0.00 0.03 -0.04 0.95 0.97 2kjcA16 ALA 88 H -0.02 -0.05 -0.31 -0.55 8.40 7.48 2kjcA16 ALA 88 HA -0.01 0.16 0.45 -0.75 4.34 4.18 2kjcA16 ALA 88 HB3 -0.03 0.05 0.06 -0.04 1.41 1.44 2kjcA16 THR 89 H -0.03 0.40 -0.11 -0.55 8.28 8.00 2kjcA16 THR 89 HA -0.01 0.02 0.33 -0.75 4.39 3.97 2kjcA16 THR 89 HB 0.00 0.02 0.14 -0.04 4.32 4.44 2kjcA16 THR 89 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 2kjcA16 MET 90 H 0.01 0.18 -0.86 -0.55 8.47 7.25 2kjcA16 MET 90 HA 0.01 0.03 0.38 -0.75 4.52 4.18 2kjcA16 MET 90 HB2 0.00 0.15 0.14 -0.04 2.15 2.40 2kjcA16 MET 90 HB3 -0.01 0.16 0.09 -0.04 2.03 2.23 2kjcA16 MET 90 HG2 -0.07 -0.00 -0.02 -0.04 2.63 2.50 2kjcA16 MET 90 HG3 -0.03 -0.02 -0.06 -0.04 2.56 2.40 2kjcA16 MET 90 HE3 -0.07 0.00 -0.03 -0.04 2.10 1.95 2kjcA16 LEU 91 H 0.00 0.41 -0.11 -0.55 8.37 8.13 2kjcA16 LEU 91 HA 0.02 0.07 0.54 -0.75 4.35 4.22 2kjcA16 LEU 91 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 2kjcA16 LEU 91 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 2kjcA16 LEU 91 HG -0.00 0.23 0.23 -0.04 1.64 2.06 2kjcA16 LEU 91 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2kjcA16 LEU 91 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2kjcA16 LYS 92 H 0.01 0.53 0.01 -0.55 8.42 8.41 2kjcA16 LYS 92 HA 0.03 0.03 0.36 -0.75 4.32 3.98 2kjcA16 LYS 92 HB2 -0.00 0.06 0.04 -0.04 1.87 1.93 2kjcA16 LYS 92 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 2kjcA16 LYS 92 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 2kjcA16 LYS 92 HG3 -0.00 0.08 -0.07 -0.04 1.46 1.42 2kjcA16 LYS 92 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2kjcA16 LYS 92 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2kjcA16 LYS 92 HE2 -0.02 -0.07 -0.12 -0.04 2.99 2.75 2kjcA16 LYS 92 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 2kjcA16 GLN 93 H 0.02 0.30 -0.72 -0.55 8.47 7.52 2kjcA16 GLN 93 HA 0.04 0.06 0.60 -0.75 4.36 4.31 2kjcA16 GLN 93 HB2 0.02 0.17 0.11 -0.04 2.15 2.40 2kjcA16 GLN 93 HB3 0.03 -0.06 0.05 -0.04 2.02 1.99 2kjcA16 GLN 93 HG2 -0.04 -0.06 0.01 -0.04 2.40 2.27 2kjcA16 GLN 93 HG3 -0.01 0.05 0.00 -0.04 2.39 2.39 2kjcA16 GLN 93 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 2kjcA16 GLN 93 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.57 2kjcA16 ALA 94 H 0.05 0.34 -0.19 -0.55 8.40 8.05 2kjcA16 ALA 94 HA 0.10 0.06 0.53 -0.75 4.34 4.28 2kjcA16 ALA 94 HB3 0.05 0.04 0.17 -0.04 1.41 1.63 2kjcA16 ILE 95 H 0.05 0.48 0.01 -0.55 8.25 8.24 2kjcA16 ILE 95 HA 0.02 0.05 0.43 -0.75 4.18 3.92 2kjcA16 ILE 95 HB 0.03 0.07 -0.01 -0.04 1.89 1.94 2kjcA16 ILE 95 HG12 0.03 0.22 0.07 -0.04 1.49 1.78 2kjcA16 ILE 95 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.16 2kjcA16 ILE 95 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.91 2kjcA16 ILE 95 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 2kjcA16 HIS 96 H 0.14 0.11 -0.68 -0.55 8.41 7.44 2kjcA16 HIS 96 HA -0.05 0.03 0.43 -0.75 4.63 4.29 2kjcA16 HIS 96 HB2 0.01 0.17 0.18 -0.04 3.26 3.58 2kjcA16 HIS 96 HB3 0.04 0.07 0.17 -0.04 3.20 3.44 2kjcA16 HIS 96 HD2 0.10 0.02 -0.21 -0.04 6.97 6.84 2kjcA16 HIS 96 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 2kjcA16 HIS 97 H 0.28 0.38 -0.03 -0.55 8.41 8.49 2kjcA16 HIS 97 HA 0.18 0.04 0.37 -0.75 4.63 4.46 2kjcA16 HIS 97 HB2 0.17 -0.03 0.14 -0.04 3.26 3.50 2kjcA16 HIS 97 HB3 0.12 0.05 0.05 -0.04 3.20 3.38 2kjcA16 HIS 97 HD2 0.10 -0.02 -0.04 -0.04 6.97 6.96 2kjcA16 HIS 97 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 2kjcA16 ALA 98 H 0.02 0.07 -0.85 -0.55 8.40 7.09 2kjcA16 ALA 98 HA -0.01 -0.05 0.34 -0.75 4.34 3.86 2kjcA16 ALA 98 HB3 -0.02 0.01 0.13 -0.04 1.41 1.48 2kjcA16 ASN 99 H -0.17 0.20 0.04 -0.55 8.53 8.05 2kjcA16 ASN 99 HA -0.05 0.08 0.60 -0.75 4.76 4.63 2kjcA16 ASN 99 HB2 -0.09 -0.11 0.10 -0.04 2.88 2.74 2kjcA16 ASN 99 HB3 -0.07 -0.04 0.08 -0.04 2.79 2.72 2kjcA16 ASN 99 HD21 -0.07 -0.06 0.02 -0.04 7.03 6.88 2kjcA16 ASN 99 HD22 -0.10 -0.00 0.02 -0.04 7.74 7.62 2kjcA16 HIS 100 H -0.02 0.05 0.01 -0.55 8.41 7.91 2kjcA16 HIS 100 HA -0.09 0.10 0.58 -0.75 4.63 4.46 2kjcA16 HIS 100 HB2 -0.07 -0.05 0.04 -0.04 3.26 3.15 2kjcA16 HIS 100 HB3 -0.05 -0.02 0.15 -0.04 3.20 3.24 2kjcA16 HIS 100 HD2 -0.20 0.06 -0.39 -0.04 6.97 6.40 2kjcA16 HIS 100 HE1 0.14 -0.15 0.00 -0.04 7.75 7.70 2kjcA16 PRO 101 HA 0.00 0.13 0.54 -0.51 4.44 4.60 2kjcA16 PRO 101 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 2kjcA16 PRO 101 HB3 -0.02 0.01 0.08 -0.04 2.02 2.04 2kjcA16 PRO 101 HG2 -0.04 0.02 0.01 -0.04 2.03 1.98 2kjcA16 PRO 101 HG3 -0.05 0.04 0.03 -0.04 2.03 2.01 2kjcA16 PRO 101 HD2 -0.12 0.15 0.09 -0.04 3.68 3.77 2kjcA16 PRO 101 HD3 -0.10 0.06 0.01 -0.04 3.65 3.58 2kjcA16 LYS 102 H -0.01 0.09 -0.10 -0.55 8.42 7.85 2kjcA16 LYS 102 HA 0.01 -0.01 0.43 -0.75 4.32 3.98 2kjcA16 LYS 102 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 2kjcA16 LYS 102 HB3 0.03 0.05 -0.00 -0.04 1.79 1.82 2kjcA16 LYS 102 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 2kjcA16 LYS 102 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2kjcA16 LYS 102 HD2 0.03 0.00 -0.01 -0.04 1.69 1.66 2kjcA16 LYS 102 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 2kjcA16 LYS 102 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2kjcA16 LYS 102 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2kjcA16 GLU 103 H 0.01 0.05 0.09 -0.55 8.60 8.20 2kjcA16 GLU 103 HA 0.02 0.11 0.25 -0.75 4.29 3.91 2kjcA16 GLU 103 HB2 0.01 0.26 -0.32 -0.04 2.09 2.00 2kjcA16 GLU 103 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 2kjcA16 GLU 103 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2kjcA16 GLU 103 HG3 0.01 0.01 0.07 -0.04 2.34 2.39