============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 -5.549 0.086 17.431 -99.200 -91.000 TYR 10 0.840 -6.056 -4.526 10.659 -99.200 -91.000 HIS 25 0.900 6.815 -9.047 4.932 -99.200 -91.000 PHE 38 1.000 -8.268 11.817 5.357 -99.200 -91.000 PHE 44 1.000 -4.414 3.256 1.911 -99.200 -91.000 TYR 47 0.840 -2.699 9.604 -1.217 -99.200 -91.000 HIS 49 0.900 -9.421 4.667 -8.953 -99.200 -91.000 TYR 61 0.840 4.626 -2.027 6.367 -99.200 -91.000 HIS 63 0.900 3.074 -9.160 10.389 -99.200 -91.000 HIS 95 0.900 -20.350 -9.389 1.116 -99.200 -91.000 HIS 96 0.900 -16.933 -9.056 -3.953 -99.200 -91.000 HIS 97 0.900 -10.262 -12.472 -1.509 -99.200 -91.000 HIS 98 0.900 -14.030 -18.428 -5.943 -99.200 -91.000 HIS 99 0.900 -14.869 -20.966 -2.685 -99.200 -91.000 HIS 100 0.900 -7.914 -18.316 3.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjkA8 MET 1 HA 0.02 -0.11 0.20 -0.75 4.52 3.88 2kjkA8 MET 1 HB2 0.04 0.07 0.03 -0.04 2.15 2.25 2kjkA8 MET 1 HB3 0.03 -0.02 0.05 -0.04 2.03 2.05 2kjkA8 MET 1 HG2 0.03 -0.01 0.02 -0.04 2.63 2.63 2kjkA8 MET 1 HG3 0.07 0.01 0.06 -0.04 2.56 2.66 2kjkA8 MET 1 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 2kjkA8 VAL 2 H 0.02 0.11 0.08 -0.55 8.24 7.89 2kjkA8 VAL 2 HA 0.03 0.09 0.36 -0.75 4.13 3.86 2kjkA8 VAL 2 HB 0.01 0.02 0.11 -0.04 2.12 2.22 2kjkA8 VAL 2 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 2kjkA8 VAL 2 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.90 2kjkA8 LYS 3 H 0.01 -0.03 -0.32 -0.55 8.42 7.53 2kjkA8 LYS 3 HA -0.01 -0.02 0.39 -0.75 4.32 3.92 2kjkA8 LYS 3 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 2kjkA8 LYS 3 HB3 -0.00 0.08 -0.01 -0.04 1.79 1.82 2kjkA8 LYS 3 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 2kjkA8 LYS 3 HG3 0.00 -0.09 0.03 -0.04 1.46 1.37 2kjkA8 LYS 3 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.68 2kjkA8 LYS 3 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 2kjkA8 LYS 3 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 2kjkA8 LYS 3 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2kjkA8 VAL 4 H -0.04 0.06 0.26 -0.55 8.24 7.97 2kjkA8 VAL 4 HA -0.15 0.05 0.42 -0.75 4.13 3.70 2kjkA8 VAL 4 HB -0.12 0.05 0.15 -0.04 2.12 2.17 2kjkA8 VAL 4 HG13 -0.08 -0.02 0.02 -0.04 0.97 0.85 2kjkA8 VAL 4 HG23 -0.33 0.00 -0.04 -0.04 0.95 0.54 2kjkA8 THR 5 H -0.35 0.05 0.18 -0.55 8.28 7.61 2kjkA8 THR 5 HA -0.05 0.11 0.61 -0.75 4.39 4.29 2kjkA8 THR 5 HB 0.07 -0.06 0.05 -0.04 4.32 4.34 2kjkA8 THR 5 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 2kjkA8 TYR 6 H -0.00 0.07 0.18 -0.55 8.29 7.99 2kjkA8 TYR 6 HA 0.00 0.02 0.50 -0.75 4.56 4.33 2kjkA8 TYR 6 HB2 -0.01 0.00 0.03 -0.04 3.06 3.05 2kjkA8 TYR 6 HB3 -0.00 0.03 0.12 -0.04 2.98 3.09 2kjkA8 TYR 6 HD2 0.02 0.02 -0.12 -0.04 7.15 7.02 2kjkA8 TYR 6 HE2 0.05 0.07 -0.03 -0.04 6.85 6.90 2kjkA8 ASP 7 H 0.11 -0.09 0.24 -0.55 8.40 8.11 2kjkA8 ASP 7 HA 0.11 0.16 0.72 -0.75 4.63 4.86 2kjkA8 ASP 7 HB2 0.04 -0.04 0.04 -0.04 2.71 2.71 2kjkA8 ASP 7 HB3 0.07 -0.00 0.01 -0.04 2.70 2.73 2kjkA8 GLY 8 H 0.04 -0.15 0.18 -0.55 8.43 7.96 2kjkA8 GLY 8 HA2 -0.04 0.07 0.38 -0.51 4.01 3.91 2kjkA8 GLY 8 HA3 -0.14 0.12 0.37 -0.51 4.01 3.85 2kjkA8 VAL 9 H -0.30 0.19 0.26 -0.55 8.24 7.84 2kjkA8 VAL 9 HA -0.10 0.16 0.81 -0.75 4.13 4.23 2kjkA8 VAL 9 HB -0.47 -0.02 0.10 -0.04 2.12 1.68 2kjkA8 VAL 9 HG13 -0.14 0.02 -0.05 -0.04 0.97 0.76 2kjkA8 VAL 9 HG23 -0.17 -0.01 -0.34 -0.04 0.95 0.38 2kjkA8 TYR 10 H 0.10 0.17 0.11 -0.55 8.29 8.11 2kjkA8 TYR 10 HA -0.04 0.25 0.66 -0.75 4.56 4.68 2kjkA8 TYR 10 HB2 -0.03 -0.08 0.05 -0.04 3.06 2.96 2kjkA8 TYR 10 HB3 -0.02 0.09 -0.07 -0.04 2.98 2.93 2kjkA8 TYR 10 HD2 -0.01 0.07 -0.05 -0.04 7.15 7.12 2kjkA8 TYR 10 HE2 0.02 0.05 -0.01 -0.04 6.85 6.87 2kjkA8 VAL 11 H 0.04 0.35 0.04 -0.55 8.24 8.12 2kjkA8 VAL 11 HA -0.01 0.10 0.63 -0.75 4.13 4.09 2kjkA8 VAL 11 HB -0.01 -0.25 0.14 -0.04 2.12 1.96 2kjkA8 VAL 11 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.72 2kjkA8 VAL 11 HG23 -0.08 0.10 -0.03 -0.04 0.95 0.90 2kjkA8 LEU 12 H -0.03 0.79 0.43 -0.55 8.37 9.02 2kjkA8 LEU 12 HA -0.05 0.09 0.51 -0.75 4.35 4.15 2kjkA8 LEU 12 HB2 -0.12 -0.00 -0.02 -0.04 1.64 1.45 2kjkA8 LEU 12 HB3 -0.14 -0.05 0.10 -0.04 1.64 1.51 2kjkA8 LEU 12 HG -0.19 -0.03 -0.01 -0.04 1.64 1.37 2kjkA8 LEU 12 HD13 -0.73 0.01 -0.07 -0.04 0.93 0.10 2kjkA8 LEU 12 HD23 -0.20 0.01 -0.10 -0.04 0.89 0.56 2kjkA8 SER 13 H -0.02 0.17 0.20 -0.55 8.46 8.27 2kjkA8 SER 13 HA 0.02 0.11 0.60 -0.75 4.49 4.47 2kjkA8 SER 13 HB2 0.04 -0.01 -0.01 -0.04 3.95 3.93 2kjkA8 SER 13 HB3 0.01 0.16 -0.22 -0.04 3.93 3.84 2kjkA8 VAL 14 H 0.02 0.25 0.08 -0.55 8.24 8.04 2kjkA8 VAL 14 HA 0.00 0.10 0.77 -0.75 4.13 4.25 2kjkA8 VAL 14 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 2kjkA8 VAL 14 HG13 -0.05 0.09 -0.22 -0.04 0.97 0.76 2kjkA8 VAL 14 HG23 -0.04 -0.03 -0.41 -0.04 0.95 0.44 2kjkA8 LYS 15 H 0.01 0.19 0.07 -0.55 8.42 8.14 2kjkA8 LYS 15 HA 0.02 0.12 0.47 -0.75 4.32 4.17 2kjkA8 LYS 15 HB2 0.01 -0.01 0.04 -0.04 1.87 1.86 2kjkA8 LYS 15 HB3 0.02 -0.00 0.06 -0.04 1.79 1.82 2kjkA8 LYS 15 HG2 0.03 0.02 -0.00 -0.04 1.46 1.47 2kjkA8 LYS 15 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 2kjkA8 LYS 15 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2kjkA8 LYS 15 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 2kjkA8 LYS 15 HE2 0.02 -0.07 0.02 -0.04 2.99 2.92 2kjkA8 LYS 15 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2kjkA8 GLU 16 H 0.02 0.18 0.10 -0.55 8.60 8.34 2kjkA8 GLU 16 HA 0.00 0.13 0.70 -0.75 4.29 4.37 2kjkA8 GLU 16 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 2kjkA8 GLU 16 HB3 0.01 0.04 0.20 -0.04 1.99 2.20 2kjkA8 GLU 16 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2kjkA8 GLU 16 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 2kjkA8 ASP 17 H 0.00 0.14 -0.53 -0.55 8.40 7.47 2kjkA8 ASP 17 HA 0.00 0.16 0.48 -0.75 4.63 4.52 2kjkA8 ASP 17 HB2 0.01 -0.06 -0.04 -0.04 2.71 2.58 2kjkA8 ASP 17 HB3 0.01 0.03 0.17 -0.04 2.70 2.86 2kjkA8 VAL 18 H -0.00 0.20 0.08 -0.55 8.24 7.97 2kjkA8 VAL 18 HA 0.00 0.27 0.73 -0.75 4.13 4.38 2kjkA8 VAL 18 HB 0.00 -0.12 0.11 -0.04 2.12 2.08 2kjkA8 VAL 18 HG13 0.01 0.03 -0.15 -0.04 0.97 0.81 2kjkA8 VAL 18 HG23 -0.00 -0.06 -0.08 -0.04 0.95 0.76 2kjkA8 PRO 19 HA -0.00 0.13 0.35 -0.51 4.44 4.41 2kjkA8 PRO 19 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 2kjkA8 PRO 19 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 2kjkA8 PRO 19 HG2 -0.00 0.09 0.08 -0.04 2.03 2.16 2kjkA8 PRO 19 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 2kjkA8 PRO 19 HD2 0.00 0.00 0.23 -0.04 3.68 3.87 2kjkA8 PRO 19 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 2kjkA8 ALA 20 H -0.01 -0.01 -0.36 -0.55 8.40 7.48 2kjkA8 ALA 20 HA -0.03 0.07 0.32 -0.75 4.34 3.94 2kjkA8 ALA 20 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.30 2kjkA8 ALA 21 H -0.02 0.59 -0.42 -0.55 8.40 8.00 2kjkA8 ALA 21 HA -0.06 0.08 0.51 -0.75 4.34 4.13 2kjkA8 ALA 21 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 2kjkA8 GLY 22 H -0.07 0.17 0.12 -0.55 8.43 8.11 2kjkA8 GLY 22 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2kjkA8 GLY 22 HA3 -0.01 0.12 0.44 -0.51 4.01 4.05 2kjkA8 ILE 23 H -0.12 0.13 -0.85 -0.55 8.25 6.86 2kjkA8 ILE 23 HA -0.02 0.14 0.72 -0.75 4.18 4.27 2kjkA8 ILE 23 HB -0.04 0.00 -0.06 -0.04 1.89 1.74 2kjkA8 ILE 23 HG12 0.01 -0.02 -0.17 -0.04 1.49 1.26 2kjkA8 ILE 23 HG13 -0.02 0.14 -0.32 -0.04 1.21 0.97 2kjkA8 ILE 23 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 2kjkA8 ILE 23 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2kjkA8 LEU 24 H -0.19 0.53 0.13 -0.55 8.37 8.30 2kjkA8 LEU 24 HA -0.44 0.11 0.73 -0.75 4.35 4.00 2kjkA8 LEU 24 HB2 -0.16 0.08 0.14 -0.04 1.64 1.66 2kjkA8 LEU 24 HB3 -0.25 -0.04 -0.13 -0.04 1.64 1.18 2kjkA8 LEU 24 HG -0.11 0.02 -0.28 -0.04 1.64 1.22 2kjkA8 LEU 24 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2kjkA8 LEU 24 HD23 -0.64 -0.00 -0.10 -0.04 0.89 0.11 2kjkA8 HIS 25 H -0.29 0.19 0.05 -0.55 8.41 7.83 2kjkA8 HIS 25 HA -0.08 0.11 0.76 -0.75 4.63 4.66 2kjkA8 HIS 25 HB2 -0.23 -0.01 0.02 -0.04 3.26 3.00 2kjkA8 HIS 25 HB3 -0.23 0.06 -0.02 -0.04 3.20 2.96 2kjkA8 HIS 25 HD2 0.01 0.02 -0.12 -0.04 6.97 6.84 2kjkA8 HIS 25 HE1 -0.02 -0.01 -0.16 -0.04 7.75 7.52 2kjkA8 ALA 26 H 0.04 0.14 0.07 -0.55 8.40 8.10 2kjkA8 ALA 26 HA 0.01 -0.07 0.15 -0.75 4.34 3.68 2kjkA8 ALA 26 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 2kjkA8 GLY 27 H 0.06 0.20 0.16 -0.55 8.43 8.30 2kjkA8 GLY 27 HA2 0.14 0.07 0.36 -0.51 4.01 4.07 2kjkA8 GLY 27 HA3 0.17 0.11 0.66 -0.51 4.01 4.44 2kjkA8 ASP 28 H 0.07 0.20 -0.08 -0.55 8.40 8.04 2kjkA8 ASP 28 HA 0.19 0.10 0.40 -0.75 4.63 4.57 2kjkA8 ASP 28 HB2 -0.31 -0.01 -0.09 -0.04 2.71 2.25 2kjkA8 ASP 28 HB3 -0.14 0.10 0.07 -0.04 2.70 2.69 2kjkA8 LEU 29 H 0.08 0.38 0.34 -0.55 8.37 8.63 2kjkA8 LEU 29 HA -0.35 0.24 0.70 -0.75 4.35 4.19 2kjkA8 LEU 29 HB2 -0.17 0.07 0.11 -0.04 1.64 1.61 2kjkA8 LEU 29 HB3 -0.06 -0.04 0.18 -0.04 1.64 1.68 2kjkA8 LEU 29 HG -0.21 0.03 -0.37 -0.04 1.64 1.05 2kjkA8 LEU 29 HD13 -1.08 -0.02 -0.19 -0.04 0.93 -0.41 2kjkA8 LEU 29 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.66 2kjkA8 ILE 30 H -0.24 0.29 0.33 -0.55 8.25 8.08 2kjkA8 ILE 30 HA 0.03 0.18 0.84 -0.75 4.18 4.48 2kjkA8 ILE 30 HB -0.28 -0.07 0.17 -0.04 1.89 1.67 2kjkA8 ILE 30 HG12 -0.30 0.18 0.14 -0.04 1.49 1.47 2kjkA8 ILE 30 HG13 -0.48 -0.05 -0.00 -0.04 1.21 0.63 2kjkA8 ILE 30 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 2kjkA8 ILE 30 HD13 -0.02 -0.02 -0.23 -0.04 0.88 0.57 2kjkA8 THR 31 H 0.01 0.78 0.46 -0.55 8.28 8.98 2kjkA8 THR 31 HA -0.05 0.07 0.73 -0.75 4.39 4.39 2kjkA8 THR 31 HB -0.05 -0.02 -0.01 -0.04 4.32 4.20 2kjkA8 THR 31 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.01 2kjkA8 GLU 32 H 0.02 0.28 0.30 -0.55 8.60 8.65 2kjkA8 GLU 32 HA 0.02 0.30 0.70 -0.75 4.29 4.55 2kjkA8 GLU 32 HB2 -0.02 0.06 -0.22 -0.04 2.09 1.87 2kjkA8 GLU 32 HB3 -0.01 -0.09 -0.05 -0.04 1.99 1.80 2kjkA8 GLU 32 HG2 -0.01 -0.19 -0.18 -0.04 2.34 1.93 2kjkA8 GLU 32 HG3 -0.02 0.26 -0.11 -0.04 2.34 2.43 2kjkA8 ILE 33 H 0.02 0.68 0.25 -0.55 8.25 8.65 2kjkA8 ILE 33 HA 0.05 0.30 0.88 -0.75 4.18 4.66 2kjkA8 ILE 33 HB 0.26 0.00 -0.22 -0.04 1.89 1.90 2kjkA8 ILE 33 HG12 0.20 0.01 0.14 -0.04 1.49 1.80 2kjkA8 ILE 33 HG13 0.23 -0.02 -0.02 -0.04 1.21 1.36 2kjkA8 ILE 33 HG23 -0.18 0.02 -0.10 -0.04 0.93 0.62 2kjkA8 ILE 33 HD13 0.05 -0.02 0.01 -0.04 0.88 0.88 2kjkA8 ASP 34 H 0.01 0.33 0.27 -0.55 8.40 8.46 2kjkA8 ASP 34 HA 0.01 0.03 0.39 -0.75 4.63 4.31 2kjkA8 ASP 34 HB2 -0.15 -0.02 0.01 -0.04 2.71 2.51 2kjkA8 ASP 34 HB3 -0.39 0.11 -0.05 -0.04 2.70 2.32 2kjkA8 GLY 35 H -0.02 0.01 -0.76 -0.55 8.43 7.12 2kjkA8 GLY 35 HA2 -0.02 -0.02 0.22 -0.51 4.01 3.68 2kjkA8 GLY 35 HA3 -0.02 0.09 0.46 -0.51 4.01 4.03 2kjkA8 GLN 36 H -0.06 0.47 -0.42 -0.55 8.47 7.91 2kjkA8 GLN 36 HA -0.06 0.05 0.61 -0.75 4.36 4.21 2kjkA8 GLN 36 HB2 -0.01 0.09 0.02 -0.04 2.15 2.21 2kjkA8 GLN 36 HB3 0.19 -0.12 0.00 -0.04 2.02 2.05 2kjkA8 GLN 36 HG2 0.04 -0.03 -0.03 -0.04 2.40 2.34 2kjkA8 GLN 36 HG3 -0.03 0.15 -0.06 -0.04 2.39 2.41 2kjkA8 GLN 36 HE21 0.20 -0.02 -0.01 -0.04 6.97 7.09 2kjkA8 GLN 36 HE22 0.17 -0.01 -0.02 -0.04 7.69 7.79 2kjkA8 SER 37 H -0.28 0.03 0.10 -0.55 8.46 7.77 2kjkA8 SER 37 HA -0.04 0.23 0.78 -0.75 4.49 4.71 2kjkA8 SER 37 HB2 -0.11 0.06 0.09 -0.04 3.95 3.95 2kjkA8 SER 37 HB3 -0.13 0.06 0.08 -0.04 3.93 3.90 2kjkA8 PHE 38 H -0.41 0.03 0.10 -0.55 8.34 7.51 2kjkA8 PHE 38 HA 0.02 -0.04 0.37 -0.75 4.62 4.22 2kjkA8 PHE 38 HB2 0.05 0.24 -0.14 -0.04 3.15 3.26 2kjkA8 PHE 38 HB3 0.05 -0.08 -0.05 -0.04 3.06 2.94 2kjkA8 PHE 38 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 2kjkA8 PHE 38 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.33 2kjkA8 PHE 38 HZ 0.00 0.03 -0.02 -0.04 7.32 7.30 2kjkA8 LYS 39 H 0.18 0.12 0.02 -0.55 8.42 8.20 2kjkA8 LYS 39 HA 0.08 0.17 0.80 -0.75 4.32 4.61 2kjkA8 LYS 39 HB2 0.06 0.01 0.21 -0.04 1.87 2.11 2kjkA8 LYS 39 HB3 0.05 -0.05 0.15 -0.04 1.79 1.90 2kjkA8 LYS 39 HG2 0.04 -0.12 -0.47 -0.04 1.46 0.87 2kjkA8 LYS 39 HG3 0.04 0.03 -0.03 -0.04 1.46 1.46 2kjkA8 LYS 39 HD2 0.05 -0.30 0.12 -0.04 1.69 1.52 2kjkA8 LYS 39 HD3 0.04 0.29 0.08 -0.04 1.68 2.04 2kjkA8 LYS 39 HE2 0.00 0.01 -0.12 -0.04 2.99 2.84 2kjkA8 LYS 39 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2kjkA8 SER 40 H 0.09 0.35 -0.03 -0.55 8.46 8.33 2kjkA8 SER 40 HA 0.05 0.17 0.37 -0.75 4.49 4.32 2kjkA8 SER 40 HB2 0.05 -0.17 0.04 -0.04 3.95 3.83 2kjkA8 SER 40 HB3 0.06 0.30 0.22 -0.04 3.93 4.47 2kjkA8 SER 41 H 0.04 0.23 0.11 -0.55 8.46 8.29 2kjkA8 SER 41 HA 0.08 0.17 0.55 -0.75 4.49 4.55 2kjkA8 SER 41 HB2 0.05 0.02 -0.01 -0.04 3.95 3.97 2kjkA8 SER 41 HB3 0.02 0.27 0.12 -0.04 3.93 4.30 2kjkA8 GLN 42 H 0.04 0.15 0.05 -0.55 8.47 8.17 2kjkA8 GLN 42 HA 0.03 0.09 0.35 -0.75 4.36 4.08 2kjkA8 GLN 42 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 2kjkA8 GLN 42 HB3 0.00 0.10 0.01 -0.04 2.02 2.09 2kjkA8 GLN 42 HG2 0.01 0.02 0.08 -0.04 2.40 2.47 2kjkA8 GLN 42 HG3 0.02 -0.08 0.12 -0.04 2.39 2.41 2kjkA8 GLN 42 HE21 0.01 0.06 0.01 -0.04 6.97 7.00 2kjkA8 GLN 42 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 2kjkA8 GLU 43 H 0.04 0.04 -0.47 -0.55 8.60 7.67 2kjkA8 GLU 43 HA -0.07 0.11 0.34 -0.75 4.29 3.92 2kjkA8 GLU 43 HB2 0.04 0.05 -0.13 -0.04 2.09 2.01 2kjkA8 GLU 43 HB3 -0.25 0.05 -0.06 -0.04 1.99 1.70 2kjkA8 GLU 43 HG2 -0.07 0.06 -0.05 -0.04 2.34 2.24 2kjkA8 GLU 43 HG3 0.01 -0.10 -0.07 -0.04 2.34 2.14 2kjkA8 PHE 44 H 0.19 0.15 -0.54 -0.55 8.34 7.58 2kjkA8 PHE 44 HA 0.04 0.08 0.48 -0.75 4.62 4.47 2kjkA8 PHE 44 HB2 0.03 0.17 0.17 -0.04 3.15 3.48 2kjkA8 PHE 44 HB3 0.03 0.02 0.22 -0.04 3.06 3.29 2kjkA8 PHE 44 HD2 0.04 0.04 -0.11 -0.04 7.28 7.21 2kjkA8 PHE 44 HE2 0.04 0.00 -0.07 -0.04 7.38 7.31 2kjkA8 PHE 44 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.28 2kjkA8 ILE 45 H 0.18 0.82 0.09 -0.55 8.25 8.79 2kjkA8 ILE 45 HA 0.09 0.01 0.38 -0.75 4.18 3.90 2kjkA8 ILE 45 HB 0.04 0.02 0.09 -0.04 1.89 2.00 2kjkA8 ILE 45 HG12 0.06 -0.01 -0.00 -0.04 1.49 1.50 2kjkA8 ILE 45 HG13 0.12 0.01 0.04 -0.04 1.21 1.33 2kjkA8 ILE 45 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 2kjkA8 ILE 45 HD13 0.15 -0.05 -0.10 -0.04 0.88 0.84 2kjkA8 ASP 46 H -0.00 0.32 -0.59 -0.55 8.40 7.57 2kjkA8 ASP 46 HA -0.03 0.03 0.34 -0.75 4.63 4.22 2kjkA8 ASP 46 HB2 -0.06 0.18 0.05 -0.04 2.71 2.85 2kjkA8 ASP 46 HB3 -0.05 -0.03 -0.02 -0.04 2.70 2.56 2kjkA8 TYR 47 H -0.03 0.32 -0.27 -0.55 8.29 7.76 2kjkA8 TYR 47 HA -0.12 0.06 0.41 -0.75 4.56 4.16 2kjkA8 TYR 47 HB2 -0.20 0.03 0.10 -0.04 3.06 2.95 2kjkA8 TYR 47 HB3 -0.43 0.05 0.16 -0.04 2.98 2.73 2kjkA8 TYR 47 HD2 -0.19 -0.00 -0.08 -0.04 7.15 6.83 2kjkA8 TYR 47 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 2kjkA8 ILE 48 H -0.20 0.40 -0.03 -0.55 8.25 7.87 2kjkA8 ILE 48 HA -0.26 0.04 0.45 -0.75 4.18 3.65 2kjkA8 ILE 48 HB -0.05 0.09 -0.04 -0.04 1.89 1.85 2kjkA8 ILE 48 HG12 -0.44 0.09 0.04 -0.04 1.49 1.14 2kjkA8 ILE 48 HG13 -0.06 0.08 0.17 -0.04 1.21 1.35 2kjkA8 ILE 48 HG23 -0.06 -0.03 -0.03 -0.04 0.93 0.77 2kjkA8 ILE 48 HD13 0.15 -0.03 -0.05 -0.04 0.88 0.91 2kjkA8 HIS 49 H 0.02 0.48 -0.09 -0.55 8.41 8.27 2kjkA8 HIS 49 HA -0.06 0.13 0.43 -0.75 4.63 4.38 2kjkA8 HIS 49 HB2 -0.03 -0.06 0.14 -0.04 3.26 3.27 2kjkA8 HIS 49 HB3 -0.05 0.03 0.05 -0.04 3.20 3.19 2kjkA8 HIS 49 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.88 2kjkA8 HIS 49 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65 2kjkA8 SER 50 H -0.10 0.16 -0.80 -0.55 8.46 7.17 2kjkA8 SER 50 HA -0.04 0.06 0.69 -0.75 4.49 4.45 2kjkA8 SER 50 HB2 -0.06 -0.14 0.12 -0.04 3.95 3.83 2kjkA8 SER 50 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 2kjkA8 LYS 51 H -0.23 0.31 -0.23 -0.55 8.42 7.72 2kjkA8 LYS 51 HA -0.21 -0.01 0.70 -0.75 4.32 4.04 2kjkA8 LYS 51 HB2 -0.51 0.16 0.16 -0.04 1.87 1.64 2kjkA8 LYS 51 HB3 -0.22 0.01 0.07 -0.04 1.79 1.62 2kjkA8 LYS 51 HG2 -0.17 -0.08 -0.08 -0.04 1.46 1.09 2kjkA8 LYS 51 HG3 -0.15 -0.03 0.04 -0.04 1.46 1.28 2kjkA8 LYS 51 HD2 -0.35 0.04 0.01 -0.04 1.69 1.36 2kjkA8 LYS 51 HD3 -0.77 -0.03 -0.04 -0.04 1.68 0.80 2kjkA8 LYS 51 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 2kjkA8 LYS 51 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2kjkA8 LYS 52 H -0.10 0.06 0.17 -0.55 8.42 7.99 2kjkA8 LYS 52 HA -0.08 0.10 0.41 -0.75 4.32 4.00 2kjkA8 LYS 52 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.82 2kjkA8 LYS 52 HB3 -0.05 0.03 0.10 -0.04 1.79 1.83 2kjkA8 LYS 52 HG2 -0.06 0.04 0.04 -0.04 1.46 1.45 2kjkA8 LYS 52 HG3 -0.07 0.03 0.11 -0.04 1.46 1.50 2kjkA8 LYS 52 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.63 2kjkA8 LYS 52 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.65 2kjkA8 LYS 52 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 2kjkA8 LYS 52 HE3 -0.03 0.02 0.03 -0.04 2.99 2.96 2kjkA8 VAL 53 H -0.06 0.13 0.16 -0.55 8.24 7.92 2kjkA8 VAL 53 HA -0.05 0.01 0.34 -0.75 4.13 3.68 2kjkA8 VAL 53 HB -0.04 -0.00 0.05 -0.04 2.12 2.09 2kjkA8 VAL 53 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.75 2kjkA8 VAL 53 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.85 2kjkA8 GLY 54 H -0.03 0.36 0.15 -0.55 8.43 8.36 2kjkA8 GLY 54 HA2 -0.01 0.06 0.38 -0.51 4.01 3.92 2kjkA8 GLY 54 HA3 -0.02 0.09 0.57 -0.51 4.01 4.14 2kjkA8 ASP 55 H -0.03 0.28 -0.66 -0.55 8.40 7.44 2kjkA8 ASP 55 HA -0.01 0.01 0.33 -0.75 4.63 4.21 2kjkA8 ASP 55 HB2 -0.04 0.06 0.02 -0.04 2.71 2.71 2kjkA8 ASP 55 HB3 -0.05 -0.00 -0.04 -0.04 2.70 2.57 2kjkA8 THR 56 H 0.00 0.13 0.17 -0.55 8.28 8.03 2kjkA8 THR 56 HA 0.02 0.11 0.76 -0.75 4.39 4.52 2kjkA8 THR 56 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 2kjkA8 THR 56 HG23 0.02 0.02 -0.08 -0.04 1.22 1.13 2kjkA8 VAL 57 H 0.04 0.24 0.12 -0.55 8.24 8.09 2kjkA8 VAL 57 HA 0.08 0.16 0.78 -0.75 4.13 4.41 2kjkA8 VAL 57 HB 0.14 -0.10 0.05 -0.04 2.12 2.17 2kjkA8 VAL 57 HG13 0.08 0.02 -0.20 -0.04 0.97 0.83 2kjkA8 VAL 57 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 2kjkA8 LYS 58 H 0.08 0.12 0.15 -0.55 8.42 8.21 2kjkA8 LYS 58 HA 0.05 0.17 0.82 -0.75 4.32 4.60 2kjkA8 LYS 58 HB2 0.03 0.07 -0.10 -0.04 1.87 1.83 2kjkA8 LYS 58 HB3 0.03 -0.15 0.14 -0.04 1.79 1.77 2kjkA8 LYS 58 HG2 0.02 0.03 -0.28 -0.04 1.46 1.19 2kjkA8 LYS 58 HG3 0.02 0.04 -0.05 -0.04 1.46 1.43 2kjkA8 LYS 58 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 2kjkA8 LYS 58 HD3 0.00 0.03 -0.11 -0.04 1.68 1.56 2kjkA8 LYS 58 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.89 2kjkA8 LYS 58 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 2kjkA8 ILE 59 H 0.07 0.29 0.10 -0.55 8.25 8.17 2kjkA8 ILE 59 HA 0.13 0.13 0.86 -0.75 4.18 4.55 2kjkA8 ILE 59 HB 0.14 0.01 0.08 -0.04 1.89 2.08 2kjkA8 ILE 59 HG12 0.23 -0.00 -0.08 -0.04 1.49 1.60 2kjkA8 ILE 59 HG13 0.23 -0.01 -0.01 -0.04 1.21 1.38 2kjkA8 ILE 59 HG23 0.23 -0.01 0.04 -0.04 0.93 1.14 2kjkA8 ILE 59 HD13 0.22 -0.01 -0.04 -0.04 0.88 1.01 2kjkA8 LYS 60 H 0.11 0.32 0.28 -0.55 8.42 8.58 2kjkA8 LYS 60 HA -0.08 0.15 0.91 -0.75 4.32 4.55 2kjkA8 LYS 60 HB2 -0.00 0.01 -0.13 -0.04 1.87 1.71 2kjkA8 LYS 60 HB3 0.01 -0.21 0.32 -0.04 1.79 1.87 2kjkA8 LYS 60 HG2 -0.04 -0.01 -0.07 -0.04 1.46 1.31 2kjkA8 LYS 60 HG3 -0.06 0.04 -0.08 -0.04 1.46 1.32 2kjkA8 LYS 60 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.55 2kjkA8 LYS 60 HD3 -0.06 0.06 0.02 -0.04 1.68 1.66 2kjkA8 LYS 60 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.85 2kjkA8 LYS 60 HE3 -0.03 0.00 -0.07 -0.04 2.99 2.85 2kjkA8 TYR 61 H -0.36 0.42 0.27 -0.55 8.29 8.08 2kjkA8 TYR 61 HA -0.03 0.21 0.97 -0.75 4.56 4.95 2kjkA8 TYR 61 HB2 -0.01 0.04 -0.16 -0.04 3.06 2.89 2kjkA8 TYR 61 HB3 -0.01 -0.09 -0.28 -0.04 2.98 2.55 2kjkA8 TYR 61 HD2 0.05 -0.08 -0.32 -0.04 7.15 6.76 2kjkA8 TYR 61 HE2 0.06 -0.04 -0.11 -0.04 6.85 6.71 2kjkA8 LYS 62 H 0.16 0.46 0.31 -0.55 8.42 8.79 2kjkA8 LYS 62 HA 0.06 0.09 0.89 -0.75 4.32 4.61 2kjkA8 LYS 62 HB2 0.00 -0.01 0.02 -0.04 1.87 1.85 2kjkA8 LYS 62 HB3 0.01 0.08 -0.17 -0.04 1.79 1.68 2kjkA8 LYS 62 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.30 2kjkA8 LYS 62 HG3 -0.04 -0.11 -0.49 -0.04 1.46 0.77 2kjkA8 LYS 62 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.46 2kjkA8 LYS 62 HD3 -0.05 0.05 -0.11 -0.04 1.68 1.53 2kjkA8 LYS 62 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.82 2kjkA8 LYS 62 HE3 -0.06 0.00 -0.08 -0.04 2.99 2.81 2kjkA8 HIS 63 H 0.20 0.49 0.12 -0.55 8.41 8.67 2kjkA8 HIS 63 HA 0.11 0.13 0.82 -0.75 4.63 4.94 2kjkA8 HIS 63 HB2 0.19 -0.03 -0.11 -0.04 3.26 3.27 2kjkA8 HIS 63 HB3 0.14 0.04 0.09 -0.04 3.20 3.43 2kjkA8 HIS 63 HD2 0.09 0.04 -0.27 -0.04 6.97 6.78 2kjkA8 HIS 63 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.63 2kjkA8 GLY 64 H -0.33 0.17 0.08 -0.55 8.43 7.80 2kjkA8 GLY 64 HA2 -0.09 0.05 0.34 -0.51 4.01 3.80 2kjkA8 GLY 64 HA3 0.02 -0.02 0.47 -0.51 4.01 3.96 2kjkA8 ASN 65 H 0.04 0.04 0.29 -0.55 8.53 8.36 2kjkA8 ASN 65 HA 0.01 0.18 0.75 -0.75 4.76 4.94 2kjkA8 ASN 65 HB2 0.02 -0.02 0.06 -0.04 2.88 2.90 2kjkA8 ASN 65 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 2kjkA8 ASN 65 HD21 0.01 -0.00 -0.00 -0.04 7.03 7.00 2kjkA8 ASN 65 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 2kjkA8 LYS 66 H 0.06 0.02 0.21 -0.55 8.42 8.16 2kjkA8 LYS 66 HA 0.02 0.09 0.74 -0.75 4.32 4.41 2kjkA8 LYS 66 HB2 0.03 0.07 0.03 -0.04 1.87 1.95 2kjkA8 LYS 66 HB3 0.03 -0.04 0.09 -0.04 1.79 1.83 2kjkA8 LYS 66 HG2 0.09 -0.05 0.22 -0.04 1.46 1.69 2kjkA8 LYS 66 HG3 0.09 0.01 0.07 -0.04 1.46 1.60 2kjkA8 LYS 66 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 2kjkA8 LYS 66 HD3 0.03 -0.03 0.03 -0.04 1.68 1.67 2kjkA8 LYS 66 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 2kjkA8 LYS 66 HE3 0.05 -0.03 0.00 -0.04 2.99 2.97 2kjkA8 ASN 67 H -0.01 0.16 0.20 -0.55 8.53 8.34 2kjkA8 ASN 67 HA -0.03 0.05 0.81 -0.75 4.76 4.83 2kjkA8 ASN 67 HB2 -0.05 -0.03 0.12 -0.04 2.88 2.89 2kjkA8 ASN 67 HB3 -0.08 0.05 0.03 -0.04 2.79 2.75 2kjkA8 ASN 67 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 2kjkA8 ASN 67 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.66 2kjkA8 GLU 68 H -0.27 0.38 0.31 -0.55 8.60 8.47 2kjkA8 GLU 68 HA -0.11 0.11 0.81 -0.75 4.29 4.34 2kjkA8 GLU 68 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 2kjkA8 GLU 68 HB3 0.02 0.04 0.00 -0.04 1.99 2.01 2kjkA8 GLU 68 HG2 0.02 0.09 -0.19 -0.04 2.34 2.22 2kjkA8 GLU 68 HG3 0.06 -0.04 -0.58 -0.04 2.34 1.75 2kjkA8 GLU 69 H -0.12 0.25 0.18 -0.55 8.60 8.36 2kjkA8 GLU 69 HA -0.25 0.09 0.80 -0.75 4.29 4.17 2kjkA8 GLU 69 HB2 -0.06 0.18 0.16 -0.04 2.09 2.32 2kjkA8 GLU 69 HB3 -0.16 -0.03 -0.01 -0.04 1.99 1.74 2kjkA8 GLU 69 HG2 -0.08 -0.05 0.07 -0.04 2.34 2.24 2kjkA8 GLU 69 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.26 2kjkA8 ALA 70 H 0.07 0.23 0.17 -0.55 8.40 8.32 2kjkA8 ALA 70 HA 0.03 0.11 0.72 -0.75 4.34 4.44 2kjkA8 ALA 70 HB3 0.08 0.04 -0.13 -0.04 1.41 1.36 2kjkA8 SER 71 H 0.03 0.17 0.16 -0.55 8.46 8.28 2kjkA8 SER 71 HA 0.05 0.10 0.78 -0.75 4.49 4.66 2kjkA8 SER 71 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 2kjkA8 SER 71 HB3 0.03 -0.03 0.12 -0.04 3.93 4.01 2kjkA8 ILE 72 H 0.05 0.20 0.15 -0.55 8.25 8.11 2kjkA8 ILE 72 HA 0.02 0.14 0.79 -0.75 4.18 4.38 2kjkA8 ILE 72 HB 0.04 -0.06 -0.04 -0.04 1.89 1.79 2kjkA8 ILE 72 HG12 0.03 0.01 -0.22 -0.04 1.49 1.26 2kjkA8 ILE 72 HG13 0.04 0.14 -0.53 -0.04 1.21 0.81 2kjkA8 ILE 72 HG23 0.01 0.04 -0.18 -0.04 0.93 0.76 2kjkA8 ILE 72 HD13 0.08 -0.03 -0.20 -0.04 0.88 0.68 2kjkA8 LYS 73 H 0.01 0.12 0.09 -0.55 8.42 8.10 2kjkA8 LYS 73 HA 0.01 0.27 0.66 -0.75 4.32 4.50 2kjkA8 LYS 73 HB2 -0.00 0.28 -0.02 -0.04 1.87 2.09 2kjkA8 LYS 73 HB3 0.01 -0.08 0.06 -0.04 1.79 1.73 2kjkA8 LYS 73 HG2 0.00 -0.12 0.04 -0.04 1.46 1.34 2kjkA8 LYS 73 HG3 -0.00 0.14 -0.17 -0.04 1.46 1.38 2kjkA8 LYS 73 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2kjkA8 LYS 73 HD3 -0.00 0.05 0.03 -0.04 1.68 1.72 2kjkA8 LYS 73 HE2 0.01 -0.01 0.04 -0.04 2.99 2.98 2kjkA8 LYS 73 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 2kjkA8 LEU 74 H -0.01 0.41 0.11 -0.55 8.37 8.33 2kjkA8 LEU 74 HA -0.01 0.02 0.35 -0.75 4.35 3.95 2kjkA8 LEU 74 HB2 -0.04 -0.08 0.16 -0.04 1.64 1.64 2kjkA8 LEU 74 HB3 -0.05 -0.03 -0.06 -0.04 1.64 1.46 2kjkA8 LEU 74 HG -0.08 0.17 -0.14 -0.04 1.64 1.55 2kjkA8 LEU 74 HD13 -0.05 -0.02 -0.20 -0.04 0.93 0.62 2kjkA8 LEU 74 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 2kjkA8 THR 75 H -0.02 0.29 0.29 -0.55 8.28 8.29 2kjkA8 THR 75 HA -0.02 0.09 0.81 -0.75 4.39 4.52 2kjkA8 THR 75 HB -0.01 0.01 0.07 -0.04 4.32 4.35 2kjkA8 THR 75 HG23 -0.00 0.06 -0.14 -0.04 1.22 1.09 2kjkA8 ALA 76 H -0.02 0.14 0.12 -0.55 8.40 8.10 2kjkA8 ALA 76 HA -0.03 0.11 0.43 -0.75 4.34 4.10 2kjkA8 ALA 76 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2kjkA8 ILE 77 H -0.02 0.20 0.22 -0.55 8.25 8.11 2kjkA8 ILE 77 HA -0.00 0.18 0.76 -0.75 4.18 4.37 2kjkA8 ILE 77 HB 0.01 -0.05 -0.04 -0.04 1.89 1.77 2kjkA8 ILE 77 HG12 0.01 -0.07 -0.28 -0.04 1.49 1.11 2kjkA8 ILE 77 HG13 0.01 0.12 -0.19 -0.04 1.21 1.11 2kjkA8 ILE 77 HG23 -0.00 0.03 -0.42 -0.04 0.93 0.50 2kjkA8 ILE 77 HD13 -0.01 -0.05 0.07 -0.04 0.88 0.84 2kjkA8 ASP 78 H -0.01 -0.01 0.18 -0.55 8.40 8.01 2kjkA8 ASP 78 HA 0.00 0.23 0.87 -0.75 4.63 4.98 2kjkA8 ASP 78 HB2 -0.01 -0.15 0.16 -0.04 2.71 2.67 2kjkA8 ASP 78 HB3 0.00 -0.00 0.09 -0.04 2.70 2.75 2kjkA8 LYS 79 H -0.00 0.23 0.14 -0.55 8.42 8.23 2kjkA8 LYS 79 HA -0.01 0.11 0.32 -0.75 4.32 3.99 2kjkA8 LYS 79 HB2 -0.00 0.06 0.05 -0.04 1.87 1.93 2kjkA8 LYS 79 HB3 -0.00 0.04 0.13 -0.04 1.79 1.91 2kjkA8 LYS 79 HG2 -0.00 -0.10 0.11 -0.04 1.46 1.43 2kjkA8 LYS 79 HG3 -0.00 0.06 -0.13 -0.04 1.46 1.35 2kjkA8 LYS 79 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 2kjkA8 LYS 79 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 2kjkA8 LYS 79 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2kjkA8 LYS 79 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 2kjkA8 LYS 80 H -0.01 -0.05 -0.53 -0.55 8.42 7.28 2kjkA8 LYS 80 HA -0.01 0.15 0.52 -0.75 4.32 4.23 2kjkA8 LYS 80 HB2 -0.01 0.08 -0.02 -0.04 1.87 1.88 2kjkA8 LYS 80 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2kjkA8 LYS 80 HG2 0.00 -0.10 -0.02 -0.04 1.46 1.30 2kjkA8 LYS 80 HG3 -0.01 -0.07 -0.09 -0.04 1.46 1.24 2kjkA8 LYS 80 HD2 0.02 0.07 -0.06 -0.04 1.69 1.68 2kjkA8 LYS 80 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 2kjkA8 LYS 80 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2kjkA8 LYS 80 HE3 0.05 0.04 -0.02 -0.04 2.99 3.02 2kjkA8 GLY 81 H -0.02 0.46 -0.21 -0.55 8.43 8.12 2kjkA8 GLY 81 HA2 -0.03 -0.04 0.29 -0.51 4.01 3.72 2kjkA8 GLY 81 HA3 -0.03 0.13 0.53 -0.51 4.01 4.13 2kjkA8 THR 82 H -0.04 -0.11 0.08 -0.55 8.28 7.67 2kjkA8 THR 82 HA -0.16 0.24 0.50 -0.75 4.39 4.22 2kjkA8 THR 82 HB -0.03 -0.16 0.12 -0.04 4.32 4.20 2kjkA8 THR 82 HG23 -0.16 0.05 -0.14 -0.04 1.22 0.94 2kjkA8 PRO 83 HA -0.07 -0.09 0.22 -0.51 4.44 4.00 2kjkA8 PRO 83 HB2 -0.13 0.22 0.14 -0.04 2.28 2.47 2kjkA8 PRO 83 HB3 -0.09 -0.12 -0.13 -0.04 2.02 1.63 2kjkA8 PRO 83 HG2 -0.15 0.22 0.04 -0.04 2.03 2.10 2kjkA8 PRO 83 HG3 -0.10 -0.21 0.08 -0.04 2.03 1.76 2kjkA8 PRO 83 HD2 -0.28 0.14 0.22 -0.04 3.68 3.72 2kjkA8 PRO 83 HD3 -0.14 0.29 0.33 -0.04 3.65 4.09 2kjkA8 GLY 84 H -0.03 0.47 0.40 -0.55 8.43 8.71 2kjkA8 GLY 84 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 2kjkA8 GLY 84 HA3 -0.00 0.09 0.43 -0.51 4.01 4.02 2kjkA8 ILE 85 H 0.03 0.15 0.19 -0.55 8.25 8.06 2kjkA8 ILE 85 HA 0.01 0.22 0.81 -0.75 4.18 4.46 2kjkA8 ILE 85 HB 0.01 -0.08 0.04 -0.04 1.89 1.83 2kjkA8 ILE 85 HG12 0.05 -0.00 0.06 -0.04 1.49 1.56 2kjkA8 ILE 85 HG13 0.04 0.02 -0.06 -0.04 1.21 1.18 2kjkA8 ILE 85 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 2kjkA8 ILE 85 HD13 0.04 0.01 -0.16 -0.04 0.88 0.73 2kjkA8 GLY 86 H 0.01 0.08 0.09 -0.55 8.43 8.06 2kjkA8 GLY 86 HA2 0.02 0.22 0.62 -0.51 4.01 4.37 2kjkA8 GLY 86 HA3 0.01 0.01 0.40 -0.51 4.01 3.93 2kjkA8 ILE 87 H 0.03 0.17 -0.66 -0.55 8.25 7.24 2kjkA8 ILE 87 HA 0.02 0.25 0.86 -0.75 4.18 4.56 2kjkA8 ILE 87 HB 0.01 0.02 0.11 -0.04 1.89 1.99 2kjkA8 ILE 87 HG12 0.04 -0.10 -0.12 -0.04 1.49 1.27 2kjkA8 ILE 87 HG13 0.04 0.02 -0.35 -0.04 1.21 0.89 2kjkA8 ILE 87 HG23 -0.00 -0.04 -0.12 -0.04 0.93 0.73 2kjkA8 ILE 87 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 2kjkA8 THR 88 H 0.01 0.26 0.25 -0.55 8.28 8.25 2kjkA8 THR 88 HA 0.04 0.16 0.86 -0.75 4.39 4.69 2kjkA8 THR 88 HB -0.00 -0.10 0.13 -0.04 4.32 4.31 2kjkA8 THR 88 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 2kjkA8 LEU 89 H 0.02 0.20 0.17 -0.55 8.37 8.22 2kjkA8 LEU 89 HA -0.01 0.15 0.86 -0.75 4.35 4.60 2kjkA8 LEU 89 HB2 0.04 -0.03 0.09 -0.04 1.64 1.70 2kjkA8 LEU 89 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 2kjkA8 LEU 89 HG 0.06 -0.05 -0.16 -0.04 1.64 1.45 2kjkA8 LEU 89 HD13 0.19 0.01 -0.07 -0.04 0.93 1.01 2kjkA8 LEU 89 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.61 2kjkA8 VAL 90 H 0.00 0.46 0.28 -0.55 8.24 8.43 2kjkA8 VAL 90 HA -0.03 0.22 0.78 -0.75 4.13 4.34 2kjkA8 VAL 90 HB -0.03 -0.03 0.14 -0.04 2.12 2.17 2kjkA8 VAL 90 HG13 -0.07 0.05 -0.09 -0.04 0.97 0.82 2kjkA8 VAL 90 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 2kjkA8 ASP 91 H -0.00 0.24 0.12 -0.55 8.40 8.21 2kjkA8 ASP 91 HA 0.02 0.07 0.38 -0.75 4.63 4.35 2kjkA8 ASP 91 HB2 0.07 -0.01 -0.15 -0.04 2.71 2.57 2kjkA8 ASP 91 HB3 0.03 -0.04 0.33 -0.04 2.70 2.98 2kjkA8 ASP 92 H 0.00 0.10 -0.84 -0.55 8.40 7.12 2kjkA8 ASP 92 HA 0.01 -0.07 0.32 -0.75 4.63 4.14 2kjkA8 ASP 92 HB2 -0.00 -0.15 0.12 -0.04 2.71 2.63 2kjkA8 ASP 92 HB3 0.01 0.01 -0.00 -0.04 2.70 2.68 2kjkA8 LEU 93 H 0.01 0.04 0.14 -0.55 8.37 8.01 2kjkA8 LEU 93 HA 0.03 0.16 0.45 -0.75 4.35 4.24 2kjkA8 LEU 93 HB2 0.02 -0.03 0.10 -0.04 1.64 1.68 2kjkA8 LEU 93 HB3 0.04 0.04 0.07 -0.04 1.64 1.74 2kjkA8 LEU 93 HG 0.01 -0.11 0.13 -0.04 1.64 1.64 2kjkA8 LEU 93 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 2kjkA8 LEU 93 HD23 0.02 0.03 0.01 -0.04 0.89 0.90 2kjkA8 GLU 94 H -0.04 -0.02 -0.11 -0.55 8.60 7.88 2kjkA8 GLU 94 HA -0.22 -0.01 0.45 -0.75 4.29 3.76 2kjkA8 GLU 94 HB2 -0.18 0.01 0.13 -0.04 2.09 2.01 2kjkA8 GLU 94 HB3 -0.75 0.08 0.04 -0.04 1.99 1.32 2kjkA8 GLU 94 HG2 0.06 0.02 0.03 -0.04 2.34 2.41 2kjkA8 GLU 94 HG3 -0.02 -0.11 0.07 -0.04 2.34 2.24 2kjkA8 HIS 95 H -0.24 0.16 0.31 -0.55 8.41 8.09 2kjkA8 HIS 95 HA -0.09 0.14 0.54 -0.75 4.63 4.46 2kjkA8 HIS 95 HB2 -0.02 -0.03 0.06 -0.04 3.26 3.24 2kjkA8 HIS 95 HB3 -0.03 0.10 0.07 -0.04 3.20 3.29 2kjkA8 HIS 95 HD2 0.02 -0.03 -0.22 -0.04 6.97 6.71 2kjkA8 HIS 95 HE1 0.05 -0.00 0.03 -0.04 7.75 7.79 2kjkA8 HIS 96 H -0.84 -0.05 -0.04 -0.55 8.41 6.93 2kjkA8 HIS 96 HA -0.09 0.02 0.45 -0.75 4.63 4.26 2kjkA8 HIS 96 HB2 -0.09 -0.04 0.05 -0.04 3.26 3.13 2kjkA8 HIS 96 HB3 -0.32 0.01 0.10 -0.04 3.20 2.95 2kjkA8 HIS 96 HD2 -0.22 0.00 0.04 -0.04 6.97 6.75 2kjkA8 HIS 96 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.67 2kjkA8 HIS 97 H 0.14 -0.15 0.20 -0.55 8.41 8.05 2kjkA8 HIS 97 HA 0.12 0.09 0.43 -0.75 4.63 4.50 2kjkA8 HIS 97 HB2 -0.02 0.13 -0.30 -0.04 3.26 3.04 2kjkA8 HIS 97 HB3 0.00 0.03 -0.13 -0.04 3.20 3.05 2kjkA8 HIS 97 HD2 -0.04 0.14 0.01 -0.04 6.97 7.03 2kjkA8 HIS 97 HE1 0.02 -0.07 -0.02 -0.04 7.75 7.63 2kjkA8 HIS 98 H 0.08 -0.22 0.15 -0.55 8.41 7.88 2kjkA8 HIS 98 HA -0.14 -0.08 0.41 -0.75 4.63 4.06 2kjkA8 HIS 98 HB2 -0.06 -0.06 -0.06 -0.04 3.26 3.05 2kjkA8 HIS 98 HB3 -0.11 0.23 0.03 -0.04 3.20 3.30 2kjkA8 HIS 98 HD2 0.06 0.03 -0.01 -0.04 6.97 7.01 2kjkA8 HIS 98 HE1 0.19 -0.01 -0.02 -0.04 7.75 7.87 2kjkA8 HIS 99 H -0.43 -0.03 0.06 -0.55 8.41 7.47 2kjkA8 HIS 99 HA -0.04 0.00 0.29 -0.75 4.63 4.13 2kjkA8 HIS 99 HB2 -0.24 0.23 -0.13 -0.04 3.26 3.09 2kjkA8 HIS 99 HB3 -0.07 -0.11 0.13 -0.04 3.20 3.11 2kjkA8 HIS 99 HD2 -0.07 0.01 0.03 -0.04 6.97 6.90 2kjkA8 HIS 99 HE1 -0.13 0.02 -0.03 -0.04 7.75 7.57 2kjkA8 HIS 100 H 0.24 0.08 0.04 -0.55 8.41 8.22 2kjkA8 HIS 100 HA 0.11 0.10 0.17 -0.75 4.63 4.26 2kjkA8 HIS 100 HB2 0.05 -0.02 0.07 -0.04 3.26 3.32 2kjkA8 HIS 100 HB3 0.05 0.01 0.08 -0.04 3.20 3.29 2kjkA8 HIS 100 HD2 0.03 -0.01 0.00 -0.04 6.97 6.94 2kjkA8 HIS 100 HE1 0.04 -0.00 0.01 -0.04 7.75 7.75