============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 4 0.840 -2.556 -13.299 3.261 -99.200 -91.000 TYR 32 0.840 7.951 -3.783 6.984 -99.200 -91.000 TYR 41 0.840 7.849 1.442 7.210 -99.200 -91.000 PHE 71 1.000 -8.605 5.156 6.766 -99.200 -91.000 HIS 86 0.900 -13.630 4.775 19.735 -99.200 -91.000 HIS 87 0.900 -12.884 9.796 24.531 -99.200 -91.000 HIS 88 0.900 -4.607 6.515 24.130 -99.200 -91.000 HIS 89 0.900 -4.277 10.747 20.831 -99.200 -91.000 HIS 90 0.900 -6.490 12.061 28.652 -99.200 -91.000 HIS 91 0.900 -5.150 15.886 22.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjpA17 ASN 1 HA 0.03 0.05 0.18 -0.75 4.76 4.26 2kjpA17 ASN 1 HB2 0.04 -0.00 -0.01 -0.04 2.88 2.87 2kjpA17 ASN 1 HB3 0.03 -0.18 0.15 -0.04 2.79 2.76 2kjpA17 ASN 1 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 2kjpA17 ASN 1 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 2kjpA17 GLY 2 H 0.02 -0.02 0.08 -0.55 8.43 7.97 2kjpA17 GLY 2 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 2kjpA17 GLY 2 HA3 0.05 0.03 0.41 -0.51 4.01 3.99 2kjpA17 ILE 3 H -0.12 0.02 0.19 -0.55 8.25 7.79 2kjpA17 ILE 3 HA -0.14 0.09 0.42 -0.75 4.18 3.80 2kjpA17 ILE 3 HB -0.33 0.07 0.20 -0.04 1.89 1.79 2kjpA17 ILE 3 HG12 -0.30 -0.16 0.16 -0.04 1.49 1.15 2kjpA17 ILE 3 HG13 -1.47 0.08 -0.12 -0.04 1.21 -0.35 2kjpA17 ILE 3 HG23 -0.10 -0.02 0.09 -0.04 0.93 0.86 2kjpA17 ILE 3 HD13 -0.22 0.01 0.05 -0.04 0.88 0.69 2kjpA17 TYR 4 H -0.04 -0.03 -0.92 -0.55 8.29 6.76 2kjpA17 TYR 4 HA 0.01 0.19 0.74 -0.75 4.56 4.74 2kjpA17 TYR 4 HB2 0.01 0.11 -0.02 -0.04 3.06 3.12 2kjpA17 TYR 4 HB3 0.01 -0.09 0.09 -0.04 2.98 2.94 2kjpA17 TYR 4 HD2 0.01 0.05 -0.03 -0.04 7.15 7.13 2kjpA17 TYR 4 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 2kjpA17 ALA 5 H 0.18 0.14 0.04 -0.55 8.40 8.21 2kjpA17 ALA 5 HA 0.06 0.20 0.66 -0.75 4.34 4.50 2kjpA17 ALA 5 HB3 0.04 0.01 -0.28 -0.04 1.41 1.14 2kjpA17 SER 6 H 0.04 0.28 0.14 -0.55 8.46 8.38 2kjpA17 SER 6 HA 0.02 0.12 0.80 -0.75 4.49 4.68 2kjpA17 SER 6 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2kjpA17 SER 6 HB3 0.03 0.01 0.03 -0.04 3.93 3.96 2kjpA17 SER 7 H 0.03 0.18 0.22 -0.55 8.46 8.34 2kjpA17 SER 7 HA 0.01 0.11 0.50 -0.75 4.49 4.36 2kjpA17 SER 7 HB2 0.02 -0.04 -0.12 -0.04 3.95 3.78 2kjpA17 SER 7 HB3 0.02 -0.01 0.11 -0.04 3.93 4.00 2kjpA17 VAL 8 H 0.01 0.22 0.17 -0.55 8.24 8.09 2kjpA17 VAL 8 HA 0.00 0.12 0.80 -0.75 4.13 4.30 2kjpA17 VAL 8 HB -0.02 0.06 -0.02 -0.04 2.12 2.10 2kjpA17 VAL 8 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 2kjpA17 VAL 8 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.84 2kjpA17 VAL 9 H -0.01 0.15 0.12 -0.55 8.24 7.95 2kjpA17 VAL 9 HA 0.02 0.04 0.65 -0.75 4.13 4.09 2kjpA17 VAL 9 HB -0.05 0.01 0.11 -0.04 2.12 2.16 2kjpA17 VAL 9 HG13 0.06 0.06 -0.06 -0.04 0.97 0.99 2kjpA17 VAL 9 HG23 0.12 -0.00 -0.02 -0.04 0.95 1.01 2kjpA17 GLU 10 H 0.01 0.09 0.16 -0.55 8.60 8.30 2kjpA17 GLU 10 HA -0.01 0.03 0.33 -0.75 4.29 3.89 2kjpA17 GLU 10 HB2 -0.00 -0.07 0.16 -0.04 2.09 2.14 2kjpA17 GLU 10 HB3 0.00 0.04 0.14 -0.04 1.99 2.13 2kjpA17 GLU 10 HG2 0.01 -0.05 0.07 -0.04 2.34 2.34 2kjpA17 GLU 10 HG3 0.01 0.06 -0.23 -0.04 2.34 2.14 2kjpA17 ASN 11 H -0.01 0.09 0.16 -0.55 8.53 8.22 2kjpA17 ASN 11 HA -0.02 0.01 0.34 -0.75 4.76 4.34 2kjpA17 ASN 11 HB2 -0.01 0.20 0.01 -0.04 2.88 3.04 2kjpA17 ASN 11 HB3 -0.01 0.01 0.19 -0.04 2.79 2.93 2kjpA17 ASN 11 HD21 -0.01 0.02 0.09 -0.04 7.03 7.09 2kjpA17 ASN 11 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.70 2kjpA17 MET 12 H -0.03 -0.02 -0.13 -0.55 8.47 7.73 2kjpA17 MET 12 HA -0.07 0.25 0.78 -0.75 4.52 4.73 2kjpA17 MET 12 HB2 -0.06 0.24 -0.02 -0.04 2.15 2.26 2kjpA17 MET 12 HB3 -0.07 -0.10 -0.00 -0.04 2.03 1.82 2kjpA17 MET 12 HG2 -0.15 -0.00 0.02 -0.04 2.63 2.45 2kjpA17 MET 12 HG3 -0.14 0.11 -0.19 -0.04 2.56 2.30 2kjpA17 MET 12 HE3 -0.51 -0.00 -0.04 -0.04 2.10 1.51 2kjpA17 PRO 13 HA -0.03 0.05 0.31 -0.51 4.44 4.27 2kjpA17 PRO 13 HB2 -0.03 -0.01 -0.10 -0.04 2.28 2.10 2kjpA17 PRO 13 HB3 -0.03 0.10 0.09 -0.04 2.02 2.14 2kjpA17 PRO 13 HG2 -0.05 -0.06 0.02 -0.04 2.03 1.89 2kjpA17 PRO 13 HG3 -0.04 0.20 -0.01 -0.04 2.03 2.13 2kjpA17 PRO 13 HD2 -0.07 0.07 0.11 -0.04 3.68 3.75 2kjpA17 PRO 13 HD3 -0.07 0.15 0.14 -0.04 3.65 3.83 2kjpA17 ALA 14 H -0.03 -0.09 -1.21 -0.55 8.40 6.52 2kjpA17 ALA 14 HA -0.02 0.20 0.30 -0.75 4.34 4.07 2kjpA17 ALA 14 HB3 -0.02 -0.04 -0.00 -0.04 1.41 1.31 2kjpA17 LYS 15 H -0.01 0.03 -0.49 -0.55 8.42 7.40 2kjpA17 LYS 15 HA -0.01 -0.10 0.38 -0.75 4.32 3.84 2kjpA17 LYS 15 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 2kjpA17 LYS 15 HB3 -0.01 0.11 0.12 -0.04 1.79 1.97 2kjpA17 LYS 15 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.26 2kjpA17 LYS 15 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.39 2kjpA17 LYS 15 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2kjpA17 LYS 15 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 2kjpA17 LYS 15 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2kjpA17 LYS 15 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2kjpA17 GLY 16 H -0.01 0.05 0.14 -0.55 8.43 8.07 2kjpA17 GLY 16 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.75 2kjpA17 GLY 16 HA3 -0.00 0.03 0.29 -0.51 4.01 3.81 2kjpA17 LYS 17 H -0.01 0.52 -1.37 -0.55 8.42 7.01 2kjpA17 LYS 17 HA -0.01 0.05 0.69 -0.75 4.32 4.30 2kjpA17 LYS 17 HB2 -0.01 0.01 -0.24 -0.04 1.87 1.59 2kjpA17 LYS 17 HB3 -0.02 0.02 -0.32 -0.04 1.79 1.43 2kjpA17 LYS 17 HG2 -0.02 -0.06 -0.48 -0.04 1.46 0.86 2kjpA17 LYS 17 HG3 -0.01 -0.00 -0.20 -0.04 1.46 1.20 2kjpA17 LYS 17 HD2 -0.02 0.03 -0.17 -0.04 1.69 1.48 2kjpA17 LYS 17 HD3 -0.03 -0.06 -0.20 -0.04 1.68 1.34 2kjpA17 LYS 17 HE2 -0.03 -0.03 -0.18 -0.04 2.99 2.71 2kjpA17 LYS 17 HE3 -0.02 0.01 -0.17 -0.04 2.99 2.77 2kjpA17 ILE 18 H -0.00 0.21 -0.01 -0.55 8.25 7.89 2kjpA17 ILE 18 HA -0.01 0.15 0.78 -0.75 4.18 4.35 2kjpA17 ILE 18 HB -0.00 0.06 -0.18 -0.04 1.89 1.72 2kjpA17 ILE 18 HG12 0.00 0.01 -0.12 -0.04 1.49 1.34 2kjpA17 ILE 18 HG13 0.00 -0.07 -0.29 -0.04 1.21 0.81 2kjpA17 ILE 18 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 2kjpA17 ILE 18 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 2kjpA17 GLU 19 H 0.00 0.21 -0.07 -0.55 8.60 8.19 2kjpA17 GLU 19 HA 0.01 0.09 0.60 -0.75 4.29 4.24 2kjpA17 GLU 19 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.03 2kjpA17 GLU 19 HB3 0.01 0.06 -0.09 -0.04 1.99 1.93 2kjpA17 GLU 19 HG2 0.00 0.11 -0.26 -0.04 2.34 2.15 2kjpA17 GLU 19 HG3 -0.01 -0.09 -0.76 -0.04 2.34 1.44 2kjpA17 VAL 20 H 0.02 0.12 -0.14 -0.55 8.24 7.69 2kjpA17 VAL 20 HA 0.02 0.16 0.38 -0.75 4.13 3.94 2kjpA17 VAL 20 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 2kjpA17 VAL 20 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 2kjpA17 VAL 20 HG23 0.01 -0.02 -0.28 -0.04 0.95 0.62 2kjpA17 GLY 21 H 0.04 0.41 0.08 -0.55 8.43 8.41 2kjpA17 GLY 21 HA2 0.05 0.07 0.43 -0.51 4.01 4.04 2kjpA17 GLY 21 HA3 0.03 0.09 0.59 -0.51 4.01 4.20 2kjpA17 ASP 22 H 0.03 -0.21 -0.76 -0.55 8.40 6.91 2kjpA17 ASP 22 HA 0.03 0.10 0.48 -0.75 4.63 4.49 2kjpA17 ASP 22 HB2 0.02 -0.08 -0.02 -0.04 2.71 2.59 2kjpA17 ASP 22 HB3 0.02 0.05 0.13 -0.04 2.70 2.86 2kjpA17 LYS 23 H 0.02 0.12 0.26 -0.55 8.42 8.27 2kjpA17 LYS 23 HA -0.01 0.34 0.88 -0.75 4.32 4.77 2kjpA17 LYS 23 HB2 0.04 0.03 0.01 -0.04 1.87 1.90 2kjpA17 LYS 23 HB3 0.01 -0.10 0.05 -0.04 1.79 1.71 2kjpA17 LYS 23 HG2 -0.05 0.04 -0.18 -0.04 1.46 1.24 2kjpA17 LYS 23 HG3 -0.12 0.25 0.16 -0.04 1.46 1.70 2kjpA17 LYS 23 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2kjpA17 LYS 23 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 2kjpA17 LYS 23 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.85 2kjpA17 LYS 23 HE3 -0.06 0.07 -0.02 -0.04 2.99 2.95 2kjpA17 ILE 24 H -0.05 0.39 0.17 -0.55 8.25 8.21 2kjpA17 ILE 24 HA -0.01 0.27 0.94 -0.75 4.18 4.63 2kjpA17 ILE 24 HB -0.01 -0.05 -0.10 -0.04 1.89 1.69 2kjpA17 ILE 24 HG12 -0.07 0.01 0.20 -0.04 1.49 1.59 2kjpA17 ILE 24 HG13 -0.04 -0.04 -0.05 -0.04 1.21 1.03 2kjpA17 ILE 24 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2kjpA17 ILE 24 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.56 2kjpA17 ILE 25 H 0.00 0.33 0.15 -0.55 8.25 8.19 2kjpA17 ILE 25 HA -0.01 0.08 0.47 -0.75 4.18 3.97 2kjpA17 ILE 25 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 2kjpA17 ILE 25 HG12 0.00 0.08 -0.10 -0.04 1.49 1.43 2kjpA17 ILE 25 HG13 0.00 -0.00 -0.08 -0.04 1.21 1.09 2kjpA17 ILE 25 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 2kjpA17 ILE 25 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 2kjpA17 SER 26 H 0.02 0.18 0.13 -0.55 8.46 8.25 2kjpA17 SER 26 HA 0.10 0.12 0.41 -0.75 4.49 4.36 2kjpA17 SER 26 HB2 0.02 -0.08 -0.27 -0.04 3.95 3.58 2kjpA17 SER 26 HB3 0.04 0.11 -0.35 -0.04 3.93 3.70 2kjpA17 ALA 27 H 0.18 0.57 0.17 -0.55 8.40 8.77 2kjpA17 ALA 27 HA 0.08 0.30 0.99 -0.75 4.34 4.95 2kjpA17 ALA 27 HB3 0.13 0.02 -0.01 -0.04 1.41 1.51 2kjpA17 ASP 28 H 0.09 0.55 0.32 -0.55 8.40 8.80 2kjpA17 ASP 28 HA 0.08 -0.05 0.43 -0.75 4.63 4.34 2kjpA17 ASP 28 HB2 0.25 0.00 -0.02 -0.04 2.71 2.90 2kjpA17 ASP 28 HB3 0.17 0.18 0.09 -0.04 2.70 3.10 2kjpA17 GLY 29 H 0.04 0.10 -0.33 -0.55 8.43 7.69 2kjpA17 GLY 29 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 2kjpA17 GLY 29 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 2kjpA17 LYS 30 H 0.02 0.35 -0.98 -0.55 8.42 7.26 2kjpA17 LYS 30 HA -0.14 0.05 0.83 -0.75 4.32 4.30 2kjpA17 LYS 30 HB2 -0.14 0.04 0.03 -0.04 1.87 1.76 2kjpA17 LYS 30 HB3 -0.18 0.06 0.13 -0.04 1.79 1.76 2kjpA17 LYS 30 HG2 -0.78 0.25 -0.10 -0.04 1.46 0.79 2kjpA17 LYS 30 HG3 -0.30 -0.07 0.08 -0.04 1.46 1.12 2kjpA17 LYS 30 HD2 -0.23 -0.01 0.02 -0.04 1.69 1.42 2kjpA17 LYS 30 HD3 -0.50 -0.02 -0.01 -0.04 1.68 1.11 2kjpA17 LYS 30 HE2 -0.24 -0.03 0.02 -0.04 2.99 2.69 2kjpA17 LYS 30 HE3 -0.22 -0.03 0.00 -0.04 2.99 2.70 2kjpA17 ASN 31 H -0.20 0.11 0.12 -0.55 8.53 8.02 2kjpA17 ASN 31 HA -0.02 0.12 0.56 -0.75 4.76 4.66 2kjpA17 ASN 31 HB2 -0.07 0.04 0.06 -0.04 2.88 2.86 2kjpA17 ASN 31 HB3 -0.14 -0.03 0.02 -0.04 2.79 2.61 2kjpA17 ASN 31 HD21 -0.00 0.10 0.10 -0.04 7.03 7.18 2kjpA17 ASN 31 HD22 -0.00 0.07 0.07 -0.04 7.74 7.83 2kjpA17 TYR 32 H 0.04 0.27 0.08 -0.55 8.29 8.13 2kjpA17 TYR 32 HA -0.05 0.05 0.66 -0.75 4.56 4.46 2kjpA17 TYR 32 HB2 -0.04 0.02 0.01 -0.04 3.06 3.01 2kjpA17 TYR 32 HB3 -0.03 0.02 -0.07 -0.04 2.98 2.85 2kjpA17 TYR 32 HD2 -0.06 -0.11 -0.16 -0.04 7.15 6.78 2kjpA17 TYR 32 HE2 -0.19 0.07 -0.03 -0.04 6.85 6.66 2kjpA17 GLN 33 H -0.00 0.16 0.08 -0.55 8.47 8.16 2kjpA17 GLN 33 HA 0.01 0.13 0.47 -0.75 4.36 4.22 2kjpA17 GLN 33 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 2kjpA17 GLN 33 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 2kjpA17 GLN 33 HG2 -0.00 0.02 0.00 -0.04 2.40 2.38 2kjpA17 GLN 33 HG3 0.01 -0.02 -0.13 -0.04 2.39 2.21 2kjpA17 GLN 33 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 2kjpA17 GLN 33 HE22 0.00 0.03 0.04 -0.04 7.69 7.71 2kjpA17 SER 34 H 0.06 0.07 -0.00 -0.55 8.46 8.04 2kjpA17 SER 34 HA 0.03 0.16 0.73 -0.75 4.49 4.66 2kjpA17 SER 34 HB2 0.03 0.12 0.08 -0.04 3.95 4.14 2kjpA17 SER 34 HB3 0.05 -0.01 0.15 -0.04 3.93 4.08 2kjpA17 ALA 35 H 0.02 0.26 0.22 -0.55 8.40 8.35 2kjpA17 ALA 35 HA -0.02 0.20 0.41 -0.75 4.34 4.18 2kjpA17 ALA 35 HB3 -0.01 -0.01 0.20 -0.04 1.41 1.55 2kjpA17 GLU 36 H 0.02 0.11 -0.11 -0.55 8.60 8.07 2kjpA17 GLU 36 HA 0.01 0.08 0.43 -0.75 4.29 4.05 2kjpA17 GLU 36 HB2 0.02 0.03 0.10 -0.04 2.09 2.21 2kjpA17 GLU 36 HB3 0.02 0.00 0.02 -0.04 1.99 2.00 2kjpA17 GLU 36 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 2kjpA17 GLU 36 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 2kjpA17 LYS 37 H 0.03 0.11 -0.45 -0.55 8.42 7.56 2kjpA17 LYS 37 HA 0.05 0.08 0.39 -0.75 4.32 4.08 2kjpA17 LYS 37 HB2 0.09 -0.08 0.09 -0.04 1.87 1.93 2kjpA17 LYS 37 HB3 0.19 0.14 0.02 -0.04 1.79 2.09 2kjpA17 LYS 37 HG2 0.24 0.03 -0.01 -0.04 1.46 1.68 2kjpA17 LYS 37 HG3 0.17 -0.01 0.03 -0.04 1.46 1.60 2kjpA17 LYS 37 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 2kjpA17 LYS 37 HD3 0.07 -0.02 0.02 -0.04 1.68 1.71 2kjpA17 LYS 37 HE2 0.08 0.02 0.00 -0.04 2.99 3.06 2kjpA17 LYS 37 HE3 0.11 0.02 -0.01 -0.04 2.99 3.07 2kjpA17 LEU 38 H -0.07 0.28 -0.34 -0.55 8.37 7.69 2kjpA17 LEU 38 HA -0.72 0.08 0.35 -0.75 4.35 3.31 2kjpA17 LEU 38 HB2 -0.21 0.03 0.06 -0.04 1.64 1.48 2kjpA17 LEU 38 HB3 -0.11 0.10 0.11 -0.04 1.64 1.70 2kjpA17 LEU 38 HG -0.13 -0.04 -0.27 -0.04 1.64 1.16 2kjpA17 LEU 38 HD13 -0.39 -0.01 -0.04 -0.04 0.93 0.46 2kjpA17 LEU 38 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 2kjpA17 ILE 39 H -0.05 0.29 -0.16 -0.55 8.25 7.78 2kjpA17 ILE 39 HA -0.03 0.05 0.44 -0.75 4.18 3.88 2kjpA17 ILE 39 HB -0.01 0.14 0.20 -0.04 1.89 2.18 2kjpA17 ILE 39 HG12 0.01 -0.05 0.11 -0.04 1.49 1.52 2kjpA17 ILE 39 HG13 0.00 0.02 0.10 -0.04 1.21 1.29 2kjpA17 ILE 39 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.87 2kjpA17 ILE 39 HD13 -0.03 0.02 0.06 -0.04 0.88 0.88 2kjpA17 ASP 40 H -0.00 0.36 -0.16 -0.55 8.40 8.05 2kjpA17 ASP 40 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2kjpA17 ASP 40 HB2 0.05 0.08 0.14 -0.04 2.71 2.94 2kjpA17 ASP 40 HB3 0.04 0.01 0.02 -0.04 2.70 2.73 2kjpA17 TYR 41 H 0.06 0.55 -0.23 -0.55 8.29 8.12 2kjpA17 TYR 41 HA 0.01 0.04 0.37 -0.75 4.56 4.22 2kjpA17 TYR 41 HB2 0.01 -0.02 0.07 -0.04 3.06 3.08 2kjpA17 TYR 41 HB3 -0.31 0.08 0.17 -0.04 2.98 2.89 2kjpA17 TYR 41 HD2 -0.04 -0.02 -0.05 -0.04 7.15 7.01 2kjpA17 TYR 41 HE2 0.08 -0.03 -0.09 -0.04 6.85 6.76 2kjpA17 ILE 42 H -0.05 0.57 -0.02 -0.55 8.25 8.20 2kjpA17 ILE 42 HA -0.34 0.09 0.36 -0.75 4.18 3.53 2kjpA17 ILE 42 HB -0.07 -0.02 0.10 -0.04 1.89 1.86 2kjpA17 ILE 42 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 2kjpA17 ILE 42 HG13 -0.00 0.15 0.08 -0.04 1.21 1.40 2kjpA17 ILE 42 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 2kjpA17 ILE 42 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 2kjpA17 SER 43 H -0.06 0.75 -0.02 -0.55 8.46 8.59 2kjpA17 SER 43 HA -0.02 -0.08 0.23 -0.75 4.49 3.88 2kjpA17 SER 43 HB2 0.03 0.23 0.10 -0.04 3.95 4.26 2kjpA17 SER 43 HB3 0.01 -0.23 0.18 -0.04 3.93 3.85 2kjpA17 SER 44 H -0.09 0.26 -0.85 -0.55 8.46 7.23 2kjpA17 SER 44 HA -0.02 0.05 0.57 -0.75 4.49 4.33 2kjpA17 SER 44 HB2 -0.08 0.19 0.11 -0.04 3.95 4.13 2kjpA17 SER 44 HB3 -0.02 -0.12 0.13 -0.04 3.93 3.89 2kjpA17 LYS 45 H -0.13 0.55 -0.46 -0.55 8.42 7.82 2kjpA17 LYS 45 HA -0.07 0.06 0.54 -0.75 4.32 4.09 2kjpA17 LYS 45 HB2 -0.29 0.03 0.07 -0.04 1.87 1.64 2kjpA17 LYS 45 HB3 -0.12 -0.12 0.17 -0.04 1.79 1.68 2kjpA17 LYS 45 HG2 -0.08 0.09 0.01 -0.04 1.46 1.45 2kjpA17 LYS 45 HG3 -0.18 0.01 -0.55 -0.04 1.46 0.70 2kjpA17 LYS 45 HD2 -0.23 -0.01 -0.04 -0.04 1.69 1.37 2kjpA17 LYS 45 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.52 2kjpA17 LYS 45 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2kjpA17 LYS 45 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 2kjpA17 LYS 46 H -0.05 0.25 -0.08 -0.55 8.42 7.98 2kjpA17 LYS 46 HA -0.06 0.08 0.83 -0.75 4.32 4.41 2kjpA17 LYS 46 HB2 -0.06 0.12 -0.13 -0.04 1.87 1.76 2kjpA17 LYS 46 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.72 2kjpA17 LYS 46 HG2 -0.07 0.07 -0.08 -0.04 1.46 1.35 2kjpA17 LYS 46 HG3 -0.06 -0.02 0.01 -0.04 1.46 1.35 2kjpA17 LYS 46 HD2 -0.06 -0.08 -0.06 -0.04 1.69 1.45 2kjpA17 LYS 46 HD3 -0.08 -0.07 0.07 -0.04 1.68 1.55 2kjpA17 LYS 46 HE2 -0.13 0.18 0.11 -0.04 2.99 3.11 2kjpA17 LYS 46 HE3 -0.08 -0.03 0.01 -0.04 2.99 2.85 2kjpA17 ALA 47 H -0.04 0.20 -0.12 -0.55 8.40 7.88 2kjpA17 ALA 47 HA -0.03 -0.07 0.08 -0.75 4.34 3.57 2kjpA17 ALA 47 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.38 2kjpA17 GLY 48 H -0.02 0.11 0.03 -0.55 8.43 8.00 2kjpA17 GLY 48 HA2 -0.02 0.24 0.76 -0.51 4.01 4.48 2kjpA17 GLY 48 HA3 -0.01 0.01 0.27 -0.51 4.01 3.76 2kjpA17 ASP 49 H -0.02 -0.08 0.01 -0.55 8.40 7.76 2kjpA17 ASP 49 HA -0.01 0.02 0.45 -0.75 4.63 4.33 2kjpA17 ASP 49 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.69 2kjpA17 ASP 49 HB3 -0.04 0.18 0.07 -0.04 2.70 2.87 2kjpA17 LYS 50 H -0.01 0.07 0.24 -0.55 8.42 8.17 2kjpA17 LYS 50 HA -0.01 0.18 0.82 -0.75 4.32 4.56 2kjpA17 LYS 50 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2kjpA17 LYS 50 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 2kjpA17 LYS 50 HG2 -0.01 0.07 -0.04 -0.04 1.46 1.44 2kjpA17 LYS 50 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 2kjpA17 LYS 50 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 2kjpA17 LYS 50 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 2kjpA17 LYS 50 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2kjpA17 LYS 50 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2kjpA17 VAL 51 H 0.00 0.38 0.28 -0.55 8.24 8.35 2kjpA17 VAL 51 HA 0.03 0.05 0.56 -0.75 4.13 4.03 2kjpA17 VAL 51 HB 0.02 0.18 -0.16 -0.04 2.12 2.12 2kjpA17 VAL 51 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 2kjpA17 VAL 51 HG23 0.09 -0.01 -0.00 -0.04 0.95 0.98 2kjpA17 THR 52 H 0.05 0.08 0.22 -0.55 8.28 8.08 2kjpA17 THR 52 HA 0.02 0.23 0.88 -0.75 4.39 4.77 2kjpA17 THR 52 HB 0.03 -0.16 0.16 -0.04 4.32 4.31 2kjpA17 THR 52 HG23 0.02 0.03 -0.08 -0.04 1.22 1.14 2kjpA17 LEU 53 H 0.01 0.33 0.24 -0.55 8.37 8.41 2kjpA17 LEU 53 HA 0.03 0.17 1.01 -0.75 4.35 4.80 2kjpA17 LEU 53 HB2 0.01 -0.02 -0.14 -0.04 1.64 1.46 2kjpA17 LEU 53 HB3 0.01 0.05 0.05 -0.04 1.64 1.71 2kjpA17 LEU 53 HG 0.01 0.08 -0.15 -0.04 1.64 1.53 2kjpA17 LEU 53 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2kjpA17 LEU 53 HD23 -0.00 0.00 -0.15 -0.04 0.89 0.69 2kjpA17 LYS 54 H 0.02 0.31 0.27 -0.55 8.42 8.47 2kjpA17 LYS 54 HA 0.01 0.25 0.95 -0.75 4.32 4.77 2kjpA17 LYS 54 HB2 0.01 -0.15 0.21 -0.04 1.87 1.90 2kjpA17 LYS 54 HB3 0.01 0.06 0.08 -0.04 1.79 1.89 2kjpA17 LYS 54 HG2 0.01 0.10 -0.05 -0.04 1.46 1.47 2kjpA17 LYS 54 HG3 0.02 -0.05 -0.13 -0.04 1.46 1.25 2kjpA17 LYS 54 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 2kjpA17 LYS 54 HD3 0.01 0.03 -0.03 -0.04 1.68 1.64 2kjpA17 LYS 54 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2kjpA17 LYS 54 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 2kjpA17 ILE 55 H 0.00 0.23 0.33 -0.55 8.25 8.26 2kjpA17 ILE 55 HA 0.00 0.29 0.95 -0.75 4.18 4.67 2kjpA17 ILE 55 HB 0.00 -0.04 0.05 -0.04 1.89 1.87 2kjpA17 ILE 55 HG12 0.00 -0.02 -0.27 -0.04 1.49 1.16 2kjpA17 ILE 55 HG13 0.00 0.02 -0.04 -0.04 1.21 1.15 2kjpA17 ILE 55 HG23 0.01 0.03 -0.03 -0.04 0.93 0.90 2kjpA17 ILE 55 HD13 0.00 0.03 -0.22 -0.04 0.88 0.65 2kjpA17 GLU 56 H 0.01 0.30 0.27 -0.55 8.60 8.62 2kjpA17 GLU 56 HA 0.01 0.21 0.85 -0.75 4.29 4.60 2kjpA17 GLU 56 HB2 0.01 0.04 -0.04 -0.04 2.09 2.06 2kjpA17 GLU 56 HB3 0.01 -0.07 0.19 -0.04 1.99 2.08 2kjpA17 GLU 56 HG2 0.01 -0.12 -0.21 -0.04 2.34 1.98 2kjpA17 GLU 56 HG3 0.01 0.02 -0.07 -0.04 2.34 2.26 2kjpA17 ARG 57 H 0.01 0.67 0.24 -0.55 8.46 8.83 2kjpA17 ARG 57 HA 0.01 0.08 0.81 -0.75 4.34 4.49 2kjpA17 ARG 57 HB2 0.01 0.09 0.06 -0.04 1.90 2.01 2kjpA17 ARG 57 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 2kjpA17 ARG 57 HG2 0.01 0.07 -0.10 -0.04 1.67 1.60 2kjpA17 ARG 57 HG3 0.01 -0.08 -0.60 -0.04 1.67 0.95 2kjpA17 ARG 57 HD2 0.00 0.00 -0.12 -0.04 3.22 3.06 2kjpA17 ARG 57 HD3 0.00 0.01 -0.12 -0.04 3.22 3.07 2kjpA17 GLU 58 H 0.01 0.20 0.10 -0.55 8.60 8.36 2kjpA17 GLU 58 HA 0.01 0.04 0.32 -0.75 4.29 3.90 2kjpA17 GLU 58 HB2 0.01 0.14 -0.13 -0.04 2.09 2.06 2kjpA17 GLU 58 HB3 0.01 0.03 0.17 -0.04 1.99 2.15 2kjpA17 GLU 58 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.16 2kjpA17 GLU 58 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 2kjpA17 GLU 59 H 0.01 0.00 -0.33 -0.55 8.60 7.73 2kjpA17 GLU 59 HA 0.01 -0.03 0.21 -0.75 4.29 3.72 2kjpA17 GLU 59 HB2 0.01 -0.08 -0.23 -0.04 2.09 1.75 2kjpA17 GLU 59 HB3 0.00 0.20 0.21 -0.04 1.99 2.36 2kjpA17 GLU 59 HG2 0.00 0.00 0.16 -0.04 2.34 2.46 2kjpA17 GLU 59 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2kjpA17 LYS 60 H 0.01 0.13 -0.27 -0.55 8.42 7.73 2kjpA17 LYS 60 HA 0.00 0.09 0.83 -0.75 4.32 4.49 2kjpA17 LYS 60 HB2 0.00 0.10 0.05 -0.04 1.87 1.98 2kjpA17 LYS 60 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 2kjpA17 LYS 60 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 2kjpA17 LYS 60 HG3 0.00 0.18 -0.47 -0.04 1.46 1.13 2kjpA17 LYS 60 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 2kjpA17 LYS 60 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2kjpA17 LYS 60 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2kjpA17 LYS 60 HE3 0.00 0.08 -0.00 -0.04 2.99 3.03 2kjpA17 GLU 61 H 0.00 0.17 0.18 -0.55 8.60 8.40 2kjpA17 GLU 61 HA 0.00 0.36 0.99 -0.75 4.29 4.89 2kjpA17 GLU 61 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 2kjpA17 GLU 61 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 2kjpA17 GLU 61 HG2 0.00 0.12 -0.01 -0.04 2.34 2.42 2kjpA17 GLU 61 HG3 0.00 0.13 0.19 -0.04 2.34 2.62 2kjpA17 LYS 62 H 0.00 0.24 0.31 -0.55 8.42 8.41 2kjpA17 LYS 62 HA 0.00 0.15 0.86 -0.75 4.32 4.59 2kjpA17 LYS 62 HB2 0.00 0.02 0.03 -0.04 1.87 1.89 2kjpA17 LYS 62 HB3 0.00 0.02 -0.08 -0.04 1.79 1.70 2kjpA17 LYS 62 HG2 0.00 -0.05 0.14 -0.04 1.46 1.51 2kjpA17 LYS 62 HG3 0.00 0.05 -0.08 -0.04 1.46 1.40 2kjpA17 LYS 62 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 2kjpA17 LYS 62 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2kjpA17 LYS 62 HE2 0.00 0.10 -0.05 -0.04 2.99 3.00 2kjpA17 LYS 62 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 2kjpA17 ARG 63 H 0.00 0.22 0.17 -0.55 8.46 8.29 2kjpA17 ARG 63 HA 0.00 0.17 0.91 -0.75 4.34 4.67 2kjpA17 ARG 63 HB2 0.00 0.01 -0.11 -0.04 1.90 1.76 2kjpA17 ARG 63 HB3 0.00 -0.01 0.11 -0.04 1.80 1.87 2kjpA17 ARG 63 HG2 0.00 -0.00 -0.24 -0.04 1.67 1.40 2kjpA17 ARG 63 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 2kjpA17 ARG 63 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 2kjpA17 ARG 63 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2kjpA17 VAL 64 H 0.00 0.32 0.22 -0.55 8.24 8.23 2kjpA17 VAL 64 HA 0.00 0.08 0.67 -0.75 4.13 4.13 2kjpA17 VAL 64 HB -0.00 0.04 -0.09 -0.04 2.12 2.02 2kjpA17 VAL 64 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 2kjpA17 VAL 64 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 2kjpA17 THR 65 H -0.00 0.17 0.14 -0.55 8.28 8.04 2kjpA17 THR 65 HA 0.00 0.16 0.93 -0.75 4.39 4.73 2kjpA17 THR 65 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 2kjpA17 THR 65 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2kjpA17 LEU 66 H -0.00 0.29 0.23 -0.55 8.37 8.34 2kjpA17 LEU 66 HA -0.01 0.11 0.76 -0.75 4.35 4.46 2kjpA17 LEU 66 HB2 -0.01 0.08 0.07 -0.04 1.64 1.73 2kjpA17 LEU 66 HB3 -0.01 0.02 -0.15 -0.04 1.64 1.46 2kjpA17 LEU 66 HG -0.01 -0.05 -0.06 -0.04 1.64 1.48 2kjpA17 LEU 66 HD13 -0.02 0.07 -0.18 -0.04 0.93 0.76 2kjpA17 LEU 66 HD23 -0.00 -0.03 -0.27 -0.04 0.89 0.55 2kjpA17 THR 67 H -0.01 0.14 0.18 -0.55 8.28 8.03 2kjpA17 THR 67 HA -0.01 0.09 0.74 -0.75 4.39 4.46 2kjpA17 THR 67 HB -0.01 -0.07 0.06 -0.04 4.32 4.26 2kjpA17 THR 67 HG23 -0.02 -0.00 0.08 -0.04 1.22 1.24 2kjpA17 LEU 68 H -0.02 0.26 0.02 -0.55 8.37 8.08 2kjpA17 LEU 68 HA -0.04 0.04 0.44 -0.75 4.35 4.03 2kjpA17 LEU 68 HB2 -0.04 -0.14 -0.09 -0.04 1.64 1.33 2kjpA17 LEU 68 HB3 -0.05 -0.13 0.17 -0.04 1.64 1.59 2kjpA17 LEU 68 HG -0.03 0.11 0.08 -0.04 1.64 1.76 2kjpA17 LEU 68 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.79 2kjpA17 LEU 68 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.72 2kjpA17 LYS 69 H -0.07 0.12 0.16 -0.55 8.42 8.08 2kjpA17 LYS 69 HA -0.04 0.17 0.65 -0.75 4.32 4.34 2kjpA17 LYS 69 HB2 -0.06 0.09 -0.22 -0.04 1.87 1.63 2kjpA17 LYS 69 HB3 -0.10 -0.08 -0.01 -0.04 1.79 1.57 2kjpA17 LYS 69 HG2 -0.06 0.05 0.05 -0.04 1.46 1.46 2kjpA17 LYS 69 HG3 -0.05 0.07 0.09 -0.04 1.46 1.52 2kjpA17 LYS 69 HD2 -0.03 0.06 0.16 -0.04 1.69 1.84 2kjpA17 LYS 69 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2kjpA17 LYS 69 HE2 -0.02 0.01 0.04 -0.04 2.99 2.97 2kjpA17 LYS 69 HE3 -0.02 0.00 0.06 -0.04 2.99 2.99 2kjpA17 GLN 70 H -0.04 0.17 0.13 -0.55 8.47 8.19 2kjpA17 GLN 70 HA -0.04 0.06 0.77 -0.75 4.36 4.39 2kjpA17 GLN 70 HB2 0.05 0.18 0.09 -0.04 2.15 2.43 2kjpA17 GLN 70 HB3 0.01 0.08 0.09 -0.04 2.02 2.15 2kjpA17 GLN 70 HG2 -0.01 -0.08 0.10 -0.04 2.40 2.37 2kjpA17 GLN 70 HG3 0.02 0.02 -0.15 -0.04 2.39 2.24 2kjpA17 GLN 70 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 2kjpA17 GLN 70 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2kjpA17 PHE 71 H 0.12 0.12 0.18 -0.55 8.34 8.21 2kjpA17 PHE 71 HA -0.00 0.09 0.33 -0.75 4.62 4.28 2kjpA17 PHE 71 HB2 -0.00 0.31 0.18 -0.04 3.15 3.60 2kjpA17 PHE 71 HB3 -0.00 -0.17 0.04 -0.04 3.06 2.88 2kjpA17 PHE 71 HD2 -0.00 -0.03 0.02 -0.04 7.28 7.23 2kjpA17 PHE 71 HE2 -0.01 -0.08 -0.14 -0.04 7.38 7.12 2kjpA17 PHE 71 HZ -0.01 -0.10 -0.10 -0.04 7.32 7.07 2kjpA17 PRO 72 HA 0.03 0.09 0.38 -0.51 4.44 4.43 2kjpA17 PRO 72 HB2 0.03 -0.03 0.01 -0.04 2.28 2.24 2kjpA17 PRO 72 HB3 0.01 -0.00 0.16 -0.04 2.02 2.15 2kjpA17 PRO 72 HG2 -0.02 0.12 0.13 -0.04 2.03 2.22 2kjpA17 PRO 72 HG3 -0.02 0.07 0.16 -0.04 2.03 2.20 2kjpA17 PRO 72 HD2 -0.00 0.02 0.15 -0.04 3.68 3.81 2kjpA17 PRO 72 HD3 -0.11 0.18 0.10 -0.04 3.65 3.78 2kjpA17 ASP 73 H 0.16 -0.03 -0.87 -0.55 8.40 7.12 2kjpA17 ASP 73 HA 0.05 0.17 0.76 -0.75 4.63 4.85 2kjpA17 ASP 73 HB2 0.10 -0.01 -0.05 -0.04 2.71 2.72 2kjpA17 ASP 73 HB3 0.04 -0.00 0.11 -0.04 2.70 2.80 2kjpA17 GLU 74 H 0.13 0.60 -0.19 -0.55 8.60 8.59 2kjpA17 GLU 74 HA 0.03 0.08 0.60 -0.75 4.29 4.25 2kjpA17 GLU 74 HB2 -0.05 0.05 -0.22 -0.04 2.09 1.83 2kjpA17 GLU 74 HB3 -0.02 0.00 0.13 -0.04 1.99 2.07 2kjpA17 GLU 74 HG2 0.00 -0.15 0.04 -0.04 2.34 2.19 2kjpA17 GLU 74 HG3 -0.01 0.03 0.08 -0.04 2.34 2.39 2kjpA17 PRO 75 HA 0.06 0.13 0.40 -0.51 4.44 4.52 2kjpA17 PRO 75 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 2kjpA17 PRO 75 HB3 0.03 0.05 0.05 -0.04 2.02 2.10 2kjpA17 PRO 75 HG2 0.03 -0.00 -0.01 -0.04 2.03 2.00 2kjpA17 PRO 75 HG3 0.03 0.05 -0.00 -0.04 2.03 2.07 2kjpA17 PRO 75 HD2 0.04 0.10 -0.01 -0.04 3.68 3.77 2kjpA17 PRO 75 HD3 0.05 0.18 -0.11 -0.04 3.65 3.73 2kjpA17 ASP 76 H 0.04 0.05 -0.40 -0.55 8.40 7.54 2kjpA17 ASP 76 HA 0.02 0.06 0.40 -0.75 4.63 4.35 2kjpA17 ASP 76 HB2 0.03 0.00 -0.01 -0.04 2.71 2.69 2kjpA17 ASP 76 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 2kjpA17 ARG 77 H 0.05 0.36 -0.43 -0.55 8.46 7.89 2kjpA17 ARG 77 HA 0.05 0.11 0.73 -0.75 4.34 4.48 2kjpA17 ARG 77 HB2 -0.00 0.00 -0.01 -0.04 1.90 1.85 2kjpA17 ARG 77 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 2kjpA17 ARG 77 HG2 0.07 0.07 -0.07 -0.04 1.67 1.70 2kjpA17 ARG 77 HG3 0.04 -0.16 -0.51 -0.04 1.67 1.01 2kjpA17 ARG 77 HD2 0.06 -0.10 -0.04 -0.04 3.22 3.11 2kjpA17 ARG 77 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 2kjpA17 ALA 78 H 0.06 0.20 0.17 -0.55 8.40 8.29 2kjpA17 ALA 78 HA 0.18 -0.01 0.95 -0.75 4.34 4.70 2kjpA17 ALA 78 HB3 0.04 0.06 0.11 -0.04 1.41 1.58 2kjpA17 GLY 79 H 0.24 0.06 0.19 -0.55 8.43 8.38 2kjpA17 GLY 79 HA2 0.21 0.00 0.32 -0.51 4.01 4.03 2kjpA17 GLY 79 HA3 0.09 0.02 0.48 -0.51 4.01 4.09 2kjpA17 ILE 80 H 0.08 0.06 0.16 -0.55 8.25 8.00 2kjpA17 ILE 80 HA 0.04 -0.09 0.40 -0.75 4.18 3.78 2kjpA17 ILE 80 HB -0.00 0.26 0.07 -0.04 1.89 2.19 2kjpA17 ILE 80 HG12 0.02 -0.08 0.01 -0.04 1.49 1.39 2kjpA17 ILE 80 HG13 0.04 0.07 -0.15 -0.04 1.21 1.12 2kjpA17 ILE 80 HG23 -0.01 -0.08 0.03 -0.04 0.93 0.83 2kjpA17 ILE 80 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 2kjpA17 GLY 81 H 0.09 0.06 0.07 -0.55 8.43 8.10 2kjpA17 GLY 81 HA2 0.06 0.17 0.34 -0.51 4.01 4.07 2kjpA17 GLY 81 HA3 0.11 0.03 0.27 -0.51 4.01 3.91 2kjpA17 VAL 82 H 0.01 -0.03 -0.17 -0.55 8.24 7.51 2kjpA17 VAL 82 HA -0.01 0.08 0.32 -0.75 4.13 3.77 2kjpA17 VAL 82 HB 0.01 -0.04 0.04 -0.04 2.12 2.09 2kjpA17 VAL 82 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.79 2kjpA17 VAL 82 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.79 2kjpA17 SER 83 H -0.05 0.06 -0.62 -0.55 8.46 7.31 2kjpA17 SER 83 HA -0.07 0.09 0.29 -0.75 4.49 4.04 2kjpA17 SER 83 HB2 -0.11 0.04 -0.11 -0.04 3.95 3.73 2kjpA17 SER 83 HB3 -0.12 0.02 0.01 -0.04 3.93 3.79 2kjpA17 LEU 84 H -0.07 0.22 0.32 -0.55 8.37 8.29 2kjpA17 LEU 84 HA -0.03 -0.02 0.39 -0.75 4.35 3.94 2kjpA17 LEU 84 HB2 -0.01 0.05 -0.06 -0.04 1.64 1.58 2kjpA17 LEU 84 HB3 0.00 -0.01 -0.07 -0.04 1.64 1.52 2kjpA17 LEU 84 HG 0.04 0.01 -0.16 -0.04 1.64 1.49 2kjpA17 LEU 84 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2kjpA17 LEU 84 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2kjpA17 GLU 85 H 0.03 0.24 0.42 -0.55 8.60 8.74 2kjpA17 GLU 85 HA 0.12 -0.02 0.43 -0.75 4.29 4.08 2kjpA17 GLU 85 HB2 -0.00 0.06 0.14 -0.04 2.09 2.24 2kjpA17 GLU 85 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2kjpA17 GLU 85 HG2 0.01 -0.00 0.06 -0.04 2.34 2.36 2kjpA17 GLU 85 HG3 0.01 -0.02 0.12 -0.04 2.34 2.41 2kjpA17 HIS 86 H -0.02 0.25 0.24 -0.55 8.41 8.32 2kjpA17 HIS 86 HA 0.01 0.06 0.44 -0.75 4.63 4.38 2kjpA17 HIS 86 HB2 0.03 -0.14 0.13 -0.04 3.26 3.24 2kjpA17 HIS 86 HB3 -0.01 0.21 -0.23 -0.04 3.20 3.14 2kjpA17 HIS 86 HD2 0.04 -0.03 -0.09 -0.04 6.97 6.85 2kjpA17 HIS 86 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.62 2kjpA17 HIS 87 H 0.14 0.19 0.12 -0.55 8.41 8.32 2kjpA17 HIS 87 HA -0.05 0.10 0.31 -0.75 4.63 4.23 2kjpA17 HIS 87 HB2 -0.13 -0.05 -0.08 -0.04 3.26 2.97 2kjpA17 HIS 87 HB3 -0.32 0.15 -0.07 -0.04 3.20 2.91 2kjpA17 HIS 87 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.91 2kjpA17 HIS 87 HE1 -0.05 -0.04 0.03 -0.04 7.75 7.64 2kjpA17 HIS 88 H -0.05 -0.10 -0.84 -0.55 8.41 6.87 2kjpA17 HIS 88 HA -0.27 0.09 0.34 -0.75 4.63 4.04 2kjpA17 HIS 88 HB2 -0.22 0.01 -0.04 -0.04 3.26 2.97 2kjpA17 HIS 88 HB3 -0.52 -0.06 -0.01 -0.04 3.20 2.58 2kjpA17 HIS 88 HD2 -0.15 0.01 0.00 -0.04 6.97 6.79 2kjpA17 HIS 88 HE1 -0.13 -0.02 -0.05 -0.04 7.75 7.51 2kjpA17 HIS 89 H -0.34 -0.02 -0.17 -0.55 8.41 7.33 2kjpA17 HIS 89 HA -0.45 -0.02 0.43 -0.75 4.63 3.84 2kjpA17 HIS 89 HB2 -0.40 0.08 -0.02 -0.04 3.26 2.89 2kjpA17 HIS 89 HB3 -0.98 -0.05 -0.02 -0.04 3.20 2.10 2kjpA17 HIS 89 HD2 -0.02 -0.01 0.00 -0.04 6.97 6.89 2kjpA17 HIS 89 HE1 0.09 0.01 -0.02 -0.04 7.75 7.79 2kjpA17 HIS 90 H -0.36 0.05 0.16 -0.55 8.41 7.71 2kjpA17 HIS 90 HA -0.23 0.14 0.40 -0.75 4.63 4.18 2kjpA17 HIS 90 HB2 -0.05 -0.10 0.13 -0.04 3.26 3.21 2kjpA17 HIS 90 HB3 -0.06 -0.00 0.03 -0.04 3.20 3.12 2kjpA17 HIS 90 HD2 -0.06 -0.05 0.08 -0.04 6.97 6.90 2kjpA17 HIS 90 HE1 -0.10 -0.01 0.02 -0.04 7.75 7.62 2kjpA17 HIS 91 H -0.24 -0.03 -0.15 -0.55 8.41 7.44 2kjpA17 HIS 91 HA 0.02 0.14 0.26 -0.75 4.63 4.29 2kjpA17 HIS 91 HB2 0.01 0.04 0.03 -0.04 3.26 3.30 2kjpA17 HIS 91 HB3 0.02 -0.01 0.03 -0.04 3.20 3.20 2kjpA17 HIS 91 HD2 -0.04 0.04 -0.03 -0.04 6.97 6.90 2kjpA17 HIS 91 HE1 -0.02 0.02 0.01 -0.04 7.75 7.71