============================================================================= 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 -9.834 7.543 12.617 -99.200 -91.000 TYR 10 0.840 -6.579 -6.293 10.326 -99.200 -91.000 HIS 25 0.900 5.206 -8.294 6.002 -99.200 -91.000 PHE 38 1.000 -5.665 10.927 9.036 -99.200 -91.000 PHE 44 1.000 -4.571 2.888 2.378 -99.200 -91.000 TYR 47 0.840 -2.181 7.944 -1.872 -99.200 -91.000 HIS 49 0.900 -9.310 3.950 -6.990 -99.200 -91.000 TYR 61 0.840 4.847 -2.412 6.569 -99.200 -91.000 HIS 63 0.900 4.027 -8.689 10.266 -99.200 -91.000 HIS 95 0.900 -21.174 -7.102 2.249 -99.200 -91.000 HIS 96 0.900 -20.048 -15.968 -2.591 -99.200 -91.000 HIS 97 0.900 -24.545 -12.229 -6.556 -99.200 -91.000 HIS 98 0.900 -21.086 -5.753 -6.521 -99.200 -91.000 HIS 99 0.900 -24.610 -3.619 -1.534 -99.200 -91.000 HIS 100 0.900 -26.586 -11.510 -0.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjkA3 MET 1 HA -0.00 -0.04 0.18 -0.75 4.52 3.90 2kjkA3 MET 1 HB2 -0.01 -0.12 0.14 -0.04 2.15 2.12 2kjkA3 MET 1 HB3 -0.01 -0.00 -0.00 -0.04 2.03 1.98 2kjkA3 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2kjkA3 MET 1 HG3 -0.00 0.01 0.05 -0.04 2.56 2.57 2kjkA3 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 2kjkA3 VAL 2 H -0.01 0.06 0.08 -0.55 8.24 7.83 2kjkA3 VAL 2 HA -0.01 0.01 0.45 -0.75 4.13 3.82 2kjkA3 VAL 2 HB -0.02 0.03 -0.01 -0.04 2.12 2.08 2kjkA3 VAL 2 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 2kjkA3 VAL 2 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 2kjkA3 LYS 3 H -0.01 0.13 0.05 -0.55 8.42 8.04 2kjkA3 LYS 3 HA -0.01 0.11 0.58 -0.75 4.32 4.25 2kjkA3 LYS 3 HB2 -0.00 0.19 -0.23 -0.04 1.87 1.79 2kjkA3 LYS 3 HB3 -0.00 -0.15 0.12 -0.04 1.79 1.72 2kjkA3 LYS 3 HG2 -0.00 -0.04 -0.19 -0.04 1.46 1.19 2kjkA3 LYS 3 HG3 -0.00 0.01 0.00 -0.04 1.46 1.43 2kjkA3 LYS 3 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.67 2kjkA3 LYS 3 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.60 2kjkA3 LYS 3 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2kjkA3 LYS 3 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2kjkA3 VAL 4 H -0.00 0.12 0.13 -0.55 8.24 7.94 2kjkA3 VAL 4 HA 0.00 0.02 0.47 -0.75 4.13 3.87 2kjkA3 VAL 4 HB 0.01 -0.00 0.07 -0.04 2.12 2.16 2kjkA3 VAL 4 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 2kjkA3 VAL 4 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2kjkA3 THR 5 H 0.01 0.09 0.12 -0.55 8.28 7.95 2kjkA3 THR 5 HA -0.12 0.08 0.38 -0.75 4.39 3.98 2kjkA3 THR 5 HB -0.15 0.01 0.14 -0.04 4.32 4.27 2kjkA3 THR 5 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 2kjkA3 TYR 6 H 0.18 0.08 0.09 -0.55 8.29 8.09 2kjkA3 TYR 6 HA 0.06 0.01 0.50 -0.75 4.56 4.37 2kjkA3 TYR 6 HB2 0.09 0.02 0.11 -0.04 3.06 3.24 2kjkA3 TYR 6 HB3 0.10 0.02 -0.04 -0.04 2.98 3.03 2kjkA3 TYR 6 HD2 0.10 -0.04 0.01 -0.04 7.15 7.18 2kjkA3 TYR 6 HE2 0.10 0.04 -0.03 -0.04 6.85 6.92 2kjkA3 ASP 7 H 0.11 0.08 0.15 -0.55 8.40 8.20 2kjkA3 ASP 7 HA 0.07 0.09 0.40 -0.75 4.63 4.43 2kjkA3 ASP 7 HB2 0.11 -0.11 0.24 -0.04 2.71 2.92 2kjkA3 ASP 7 HB3 0.12 0.01 0.03 -0.04 2.70 2.82 2kjkA3 GLY 8 H 0.13 0.17 0.15 -0.55 8.43 8.33 2kjkA3 GLY 8 HA2 0.05 0.20 0.27 -0.51 4.01 4.02 2kjkA3 GLY 8 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 2kjkA3 VAL 9 H -0.10 0.24 0.20 -0.55 8.24 8.03 2kjkA3 VAL 9 HA 0.06 0.13 0.91 -0.75 4.13 4.47 2kjkA3 VAL 9 HB -0.22 0.03 0.04 -0.04 2.12 1.93 2kjkA3 VAL 9 HG13 -0.16 0.01 -0.05 -0.04 0.97 0.73 2kjkA3 VAL 9 HG23 -0.67 0.02 0.10 -0.04 0.95 0.37 2kjkA3 TYR 10 H 0.25 0.19 0.17 -0.55 8.29 8.36 2kjkA3 TYR 10 HA -0.06 0.16 0.56 -0.75 4.56 4.47 2kjkA3 TYR 10 HB2 -0.03 -0.04 0.11 -0.04 3.06 3.06 2kjkA3 TYR 10 HB3 -0.03 0.04 -0.08 -0.04 2.98 2.87 2kjkA3 TYR 10 HD2 -0.02 -0.03 -0.11 -0.04 7.15 6.95 2kjkA3 TYR 10 HE2 0.00 0.02 -0.07 -0.04 6.85 6.76 2kjkA3 VAL 11 H -0.07 0.18 0.14 -0.55 8.24 7.94 2kjkA3 VAL 11 HA -0.03 0.10 0.71 -0.75 4.13 4.16 2kjkA3 VAL 11 HB -0.11 -0.20 0.14 -0.04 2.12 1.92 2kjkA3 VAL 11 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.62 2kjkA3 VAL 11 HG23 -0.16 0.08 -0.04 -0.04 0.95 0.80 2kjkA3 LEU 12 H 0.01 0.89 0.51 -0.55 8.37 9.22 2kjkA3 LEU 12 HA 0.03 0.07 0.57 -0.75 4.35 4.27 2kjkA3 LEU 12 HB2 0.03 -0.09 -0.06 -0.04 1.64 1.47 2kjkA3 LEU 12 HB3 0.02 0.04 0.06 -0.04 1.64 1.72 2kjkA3 LEU 12 HG 0.02 0.02 -0.19 -0.04 1.64 1.46 2kjkA3 LEU 12 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2kjkA3 LEU 12 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2kjkA3 SER 13 H 0.00 0.23 0.22 -0.55 8.46 8.37 2kjkA3 SER 13 HA 0.00 0.12 0.51 -0.75 4.49 4.36 2kjkA3 SER 13 HB2 0.01 0.16 -0.15 -0.04 3.95 3.92 2kjkA3 SER 13 HB3 0.01 -0.07 -0.11 -0.04 3.93 3.72 2kjkA3 VAL 14 H -0.00 0.26 0.13 -0.55 8.24 8.08 2kjkA3 VAL 14 HA -0.01 0.18 0.89 -0.75 4.13 4.44 2kjkA3 VAL 14 HB -0.04 -0.06 -0.21 -0.04 2.12 1.78 2kjkA3 VAL 14 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.88 2kjkA3 VAL 14 HG23 -0.01 0.08 -0.18 -0.04 0.95 0.80 2kjkA3 LYS 15 H 0.00 0.40 0.19 -0.55 8.42 8.46 2kjkA3 LYS 15 HA 0.01 0.09 0.55 -0.75 4.32 4.21 2kjkA3 LYS 15 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 2kjkA3 LYS 15 HB3 0.01 -0.06 0.12 -0.04 1.79 1.81 2kjkA3 LYS 15 HG2 0.01 0.07 -0.00 -0.04 1.46 1.49 2kjkA3 LYS 15 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 2kjkA3 LYS 15 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 2kjkA3 LYS 15 HD3 0.01 -0.02 -0.21 -0.04 1.68 1.41 2kjkA3 LYS 15 HE2 0.01 -0.03 -0.17 -0.04 2.99 2.76 2kjkA3 LYS 15 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 2kjkA3 GLU 16 H 0.01 0.14 0.19 -0.55 8.60 8.38 2kjkA3 GLU 16 HA 0.00 0.19 0.75 -0.75 4.29 4.48 2kjkA3 GLU 16 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 2kjkA3 GLU 16 HB3 0.00 0.05 0.14 -0.04 1.99 2.14 2kjkA3 GLU 16 HG2 0.00 0.05 -0.02 -0.04 2.34 2.34 2kjkA3 GLU 16 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 2kjkA3 ASP 17 H 0.01 -0.01 -0.08 -0.55 8.40 7.77 2kjkA3 ASP 17 HA 0.01 0.23 0.72 -0.75 4.63 4.83 2kjkA3 ASP 17 HB2 0.01 0.05 0.19 -0.04 2.71 2.91 2kjkA3 ASP 17 HB3 0.01 -0.01 0.04 -0.04 2.70 2.69 2kjkA3 VAL 18 H 0.01 0.17 -0.46 -0.55 8.24 7.41 2kjkA3 VAL 18 HA 0.01 0.24 0.77 -0.75 4.13 4.40 2kjkA3 VAL 18 HB 0.01 0.17 0.13 -0.04 2.12 2.40 2kjkA3 VAL 18 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.73 2kjkA3 VAL 18 HG23 0.01 -0.08 -0.06 -0.04 0.95 0.77 2kjkA3 PRO 19 HA 0.01 0.12 0.36 -0.51 4.44 4.42 2kjkA3 PRO 19 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 2kjkA3 PRO 19 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 2kjkA3 PRO 19 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2kjkA3 PRO 19 HG3 0.02 0.19 0.07 -0.04 2.03 2.27 2kjkA3 PRO 19 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 2kjkA3 PRO 19 HD3 0.01 0.13 0.14 -0.04 3.65 3.90 2kjkA3 ALA 20 H 0.01 0.12 -0.47 -0.55 8.40 7.52 2kjkA3 ALA 20 HA 0.01 0.01 0.32 -0.75 4.34 3.93 2kjkA3 ALA 20 HB3 -0.00 0.06 -0.05 -0.04 1.41 1.37 2kjkA3 ALA 21 H 0.01 0.40 -0.36 -0.55 8.40 7.91 2kjkA3 ALA 21 HA 0.01 0.02 0.49 -0.75 4.34 4.11 2kjkA3 ALA 21 HB3 0.01 -0.01 0.13 -0.04 1.41 1.49 2kjkA3 GLY 22 H 0.02 0.19 0.18 -0.55 8.43 8.27 2kjkA3 GLY 22 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 2kjkA3 GLY 22 HA3 0.02 0.15 0.62 -0.51 4.01 4.29 2kjkA3 ILE 23 H 0.04 0.28 -0.47 -0.55 8.25 7.54 2kjkA3 ILE 23 HA 0.09 0.12 0.77 -0.75 4.18 4.41 2kjkA3 ILE 23 HB 0.05 0.04 0.01 -0.04 1.89 1.94 2kjkA3 ILE 23 HG12 0.05 -0.03 -0.13 -0.04 1.49 1.33 2kjkA3 ILE 23 HG13 0.04 0.04 -0.34 -0.04 1.21 0.90 2kjkA3 ILE 23 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.80 2kjkA3 ILE 23 HD13 0.04 0.03 -0.06 -0.04 0.88 0.85 2kjkA3 LEU 24 H 0.02 0.72 0.27 -0.55 8.37 8.83 2kjkA3 LEU 24 HA -0.27 0.12 0.77 -0.75 4.35 4.21 2kjkA3 LEU 24 HB2 -0.08 0.04 0.07 -0.04 1.64 1.63 2kjkA3 LEU 24 HB3 -0.24 -0.06 -0.10 -0.04 1.64 1.21 2kjkA3 LEU 24 HG -0.04 0.04 -0.30 -0.04 1.64 1.30 2kjkA3 LEU 24 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.74 2kjkA3 LEU 24 HD23 -0.66 -0.01 -0.10 -0.04 0.89 0.09 2kjkA3 HIS 25 H -0.76 0.22 0.10 -0.55 8.41 7.44 2kjkA3 HIS 25 HA -0.11 0.10 0.64 -0.75 4.63 4.51 2kjkA3 HIS 25 HB2 -0.14 0.03 0.00 -0.04 3.26 3.12 2kjkA3 HIS 25 HB3 -0.11 0.06 -0.16 -0.04 3.20 2.95 2kjkA3 HIS 25 HD2 -0.68 0.11 -0.16 -0.04 6.97 6.19 2kjkA3 HIS 25 HE1 0.06 0.08 -0.06 -0.04 7.75 7.78 2kjkA3 ALA 26 H 0.00 0.13 0.07 -0.55 8.40 8.06 2kjkA3 ALA 26 HA -0.08 -0.02 0.32 -0.75 4.34 3.80 2kjkA3 ALA 26 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2kjkA3 GLY 27 H -0.06 0.18 0.23 -0.55 8.43 8.24 2kjkA3 GLY 27 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 2kjkA3 GLY 27 HA3 0.06 0.15 0.64 -0.51 4.01 4.36 2kjkA3 ASP 28 H -0.24 0.19 -0.11 -0.55 8.40 7.69 2kjkA3 ASP 28 HA -0.07 0.10 0.53 -0.75 4.63 4.44 2kjkA3 ASP 28 HB2 -0.55 -0.04 0.11 -0.04 2.71 2.18 2kjkA3 ASP 28 HB3 -0.70 -0.01 -0.12 -0.04 2.70 1.83 2kjkA3 LEU 29 H -0.08 0.29 0.17 -0.55 8.37 8.19 2kjkA3 LEU 29 HA -0.22 0.33 0.79 -0.75 4.35 4.50 2kjkA3 LEU 29 HB2 -0.10 0.03 0.11 -0.04 1.64 1.65 2kjkA3 LEU 29 HB3 -0.15 -0.05 -0.11 -0.04 1.64 1.28 2kjkA3 LEU 29 HG -0.31 0.11 0.05 -0.04 1.64 1.46 2kjkA3 LEU 29 HD13 -0.24 -0.00 -0.09 -0.04 0.93 0.56 2kjkA3 LEU 29 HD23 -1.22 -0.04 -0.45 -0.04 0.89 -0.86 2kjkA3 ILE 30 H -0.15 0.22 0.23 -0.55 8.25 8.00 2kjkA3 ILE 30 HA 0.07 0.11 0.67 -0.75 4.18 4.29 2kjkA3 ILE 30 HB -0.16 -0.05 0.09 -0.04 1.89 1.72 2kjkA3 ILE 30 HG12 -0.21 0.06 0.09 -0.04 1.49 1.38 2kjkA3 ILE 30 HG13 -0.08 -0.03 -0.03 -0.04 1.21 1.03 2kjkA3 ILE 30 HG23 0.22 -0.00 -0.05 -0.04 0.93 1.06 2kjkA3 ILE 30 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.55 2kjkA3 THR 31 H 0.06 0.55 0.48 -0.55 8.28 8.81 2kjkA3 THR 31 HA 0.02 0.17 0.59 -0.75 4.39 4.42 2kjkA3 THR 31 HB -0.02 -0.01 0.02 -0.04 4.32 4.26 2kjkA3 THR 31 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 2kjkA3 GLU 32 H 0.03 0.24 0.24 -0.55 8.60 8.57 2kjkA3 GLU 32 HA 0.08 0.21 0.54 -0.75 4.29 4.37 2kjkA3 GLU 32 HB2 -0.10 -0.04 -0.24 -0.04 2.09 1.67 2kjkA3 GLU 32 HB3 -0.07 -0.11 -0.12 -0.04 1.99 1.65 2kjkA3 GLU 32 HG2 -0.10 0.03 -0.09 -0.04 2.34 2.14 2kjkA3 GLU 32 HG3 -0.28 0.23 0.01 -0.04 2.34 2.25 2kjkA3 ILE 33 H 0.01 0.41 0.19 -0.55 8.25 8.31 2kjkA3 ILE 33 HA -0.14 0.20 0.96 -0.75 4.18 4.44 2kjkA3 ILE 33 HB -0.36 0.11 0.12 -0.04 1.89 1.72 2kjkA3 ILE 33 HG12 0.06 0.02 -0.18 -0.04 1.49 1.35 2kjkA3 ILE 33 HG13 -0.63 -0.03 -0.04 -0.04 1.21 0.47 2kjkA3 ILE 33 HG23 -1.25 -0.00 -0.09 -0.04 0.93 -0.45 2kjkA3 ILE 33 HD13 -0.20 -0.02 0.08 -0.04 0.88 0.70 2kjkA3 ASP 34 H -0.13 0.38 0.23 -0.55 8.40 8.32 2kjkA3 ASP 34 HA -0.05 0.01 0.36 -0.75 4.63 4.20 2kjkA3 ASP 34 HB2 -0.09 -0.03 0.03 -0.04 2.71 2.58 2kjkA3 ASP 34 HB3 -0.09 0.15 -0.06 -0.04 2.70 2.66 2kjkA3 GLY 35 H -0.05 -0.05 -0.93 -0.55 8.43 6.86 2kjkA3 GLY 35 HA2 -0.04 -0.04 0.17 -0.51 4.01 3.60 2kjkA3 GLY 35 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 2kjkA3 GLN 36 H 0.02 0.81 -0.09 -0.55 8.47 8.66 2kjkA3 GLN 36 HA 0.24 0.05 0.69 -0.75 4.36 4.59 2kjkA3 GLN 36 HB2 0.03 0.06 -0.05 -0.04 2.15 2.15 2kjkA3 GLN 36 HB3 0.03 -0.12 0.07 -0.04 2.02 1.95 2kjkA3 GLN 36 HG2 0.07 0.03 -0.06 -0.04 2.40 2.40 2kjkA3 GLN 36 HG3 0.05 0.13 -0.49 -0.04 2.39 2.04 2kjkA3 GLN 36 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 2kjkA3 GLN 36 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 2kjkA3 SER 37 H -0.13 0.09 0.09 -0.55 8.46 7.96 2kjkA3 SER 37 HA -0.25 -0.14 0.40 -0.75 4.49 3.76 2kjkA3 SER 37 HB2 -0.04 0.07 -0.06 -0.04 3.95 3.88 2kjkA3 SER 37 HB3 -0.03 -0.01 -0.13 -0.04 3.93 3.73 2kjkA3 PHE 38 H -0.60 -0.28 0.19 -0.55 8.34 7.09 2kjkA3 PHE 38 HA -0.02 0.14 0.36 -0.75 4.62 4.35 2kjkA3 PHE 38 HB2 -0.14 0.07 0.10 -0.04 3.15 3.14 2kjkA3 PHE 38 HB3 -0.04 0.21 -0.00 -0.04 3.06 3.19 2kjkA3 PHE 38 HD2 -0.28 0.07 -0.64 -0.04 7.28 6.40 2kjkA3 PHE 38 HE2 -0.08 0.08 -0.14 -0.04 7.38 7.21 2kjkA3 PHE 38 HZ -0.04 0.04 -0.06 -0.04 7.32 7.22 2kjkA3 LYS 39 H -0.59 -0.23 0.19 -0.55 8.42 7.23 2kjkA3 LYS 39 HA -0.87 0.19 0.52 -0.75 4.32 3.40 2kjkA3 LYS 39 HB2 -0.27 -0.05 0.11 -0.04 1.87 1.62 2kjkA3 LYS 39 HB3 -0.11 0.07 0.19 -0.04 1.79 1.90 2kjkA3 LYS 39 HG2 -0.31 0.09 0.02 -0.04 1.46 1.21 2kjkA3 LYS 39 HG3 -1.05 -0.12 0.04 -0.04 1.46 0.29 2kjkA3 LYS 39 HD2 -0.11 0.03 0.04 -0.04 1.69 1.61 2kjkA3 LYS 39 HD3 -0.16 0.05 0.02 -0.04 1.68 1.56 2kjkA3 LYS 39 HE2 -0.26 -0.05 0.05 -0.04 2.99 2.69 2kjkA3 LYS 39 HE3 -0.16 0.06 0.03 -0.04 2.99 2.88 2kjkA3 SER 40 H -0.08 0.12 -0.72 -0.55 8.46 7.22 2kjkA3 SER 40 HA 0.12 0.17 0.39 -0.75 4.49 4.41 2kjkA3 SER 40 HB2 0.04 0.33 0.05 -0.04 3.95 4.33 2kjkA3 SER 40 HB3 0.01 -0.13 -0.16 -0.04 3.93 3.61 2kjkA3 SER 41 H 0.09 0.24 0.13 -0.55 8.46 8.37 2kjkA3 SER 41 HA 0.09 0.17 0.42 -0.75 4.49 4.41 2kjkA3 SER 41 HB2 0.06 -0.02 0.12 -0.04 3.95 4.08 2kjkA3 SER 41 HB3 0.05 0.06 0.05 -0.04 3.93 4.05 2kjkA3 GLN 42 H 0.07 0.12 -0.07 -0.55 8.47 8.04 2kjkA3 GLN 42 HA 0.08 0.12 0.41 -0.75 4.36 4.22 2kjkA3 GLN 42 HB2 0.05 0.06 0.08 -0.04 2.15 2.29 2kjkA3 GLN 42 HB3 0.04 0.00 0.00 -0.04 2.02 2.03 2kjkA3 GLN 42 HG2 0.05 -0.01 -0.18 -0.04 2.40 2.22 2kjkA3 GLN 42 HG3 0.06 0.02 0.02 -0.04 2.39 2.44 2kjkA3 GLN 42 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 2kjkA3 GLN 42 HE22 0.01 0.04 -0.04 -0.04 7.69 7.67 2kjkA3 GLU 43 H 0.05 0.06 -0.44 -0.55 8.60 7.72 2kjkA3 GLU 43 HA 0.02 0.09 0.29 -0.75 4.29 3.93 2kjkA3 GLU 43 HB2 -0.01 0.11 -0.03 -0.04 2.09 2.12 2kjkA3 GLU 43 HB3 -0.06 -0.05 -0.04 -0.04 1.99 1.79 2kjkA3 GLU 43 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.22 2kjkA3 GLU 43 HG3 -0.09 -0.03 -0.06 -0.04 2.34 2.12 2kjkA3 PHE 44 H 0.20 0.26 -0.80 -0.55 8.34 7.44 2kjkA3 PHE 44 HA 0.03 0.14 0.43 -0.75 4.62 4.46 2kjkA3 PHE 44 HB2 0.02 0.04 0.07 -0.04 3.15 3.24 2kjkA3 PHE 44 HB3 0.02 0.09 0.11 -0.04 3.06 3.24 2kjkA3 PHE 44 HD2 0.01 0.03 -0.16 -0.04 7.28 7.12 2kjkA3 PHE 44 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 2kjkA3 PHE 44 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 2kjkA3 ILE 45 H 0.19 0.27 -0.06 -0.55 8.25 8.10 2kjkA3 ILE 45 HA 0.01 0.02 0.44 -0.75 4.18 3.90 2kjkA3 ILE 45 HB 0.10 0.11 0.17 -0.04 1.89 2.22 2kjkA3 ILE 45 HG12 0.10 -0.00 0.03 -0.04 1.49 1.57 2kjkA3 ILE 45 HG13 0.09 -0.02 0.05 -0.04 1.21 1.29 2kjkA3 ILE 45 HG23 0.10 -0.00 -0.07 -0.04 0.93 0.91 2kjkA3 ILE 45 HD13 0.19 0.01 0.02 -0.04 0.88 1.06 2kjkA3 ASP 46 H 0.05 0.35 -0.44 -0.55 8.40 7.81 2kjkA3 ASP 46 HA 0.08 0.04 0.35 -0.75 4.63 4.35 2kjkA3 ASP 46 HB2 0.04 -0.05 0.01 -0.04 2.71 2.66 2kjkA3 ASP 46 HB3 0.02 0.19 0.07 -0.04 2.70 2.93 2kjkA3 TYR 47 H 0.01 0.31 -0.42 -0.55 8.29 7.64 2kjkA3 TYR 47 HA -0.10 0.08 0.42 -0.75 4.56 4.20 2kjkA3 TYR 47 HB2 -0.20 -0.00 0.06 -0.04 3.06 2.88 2kjkA3 TYR 47 HB3 -0.40 0.18 0.14 -0.04 2.98 2.87 2kjkA3 TYR 47 HD2 -0.22 -0.01 -0.17 -0.04 7.15 6.72 2kjkA3 TYR 47 HE2 -0.09 -0.02 -0.10 -0.04 6.85 6.59 2kjkA3 ILE 48 H -0.12 0.29 -0.15 -0.55 8.25 7.72 2kjkA3 ILE 48 HA -0.23 0.02 0.30 -0.75 4.18 3.52 2kjkA3 ILE 48 HB -0.45 0.07 0.11 -0.04 1.89 1.57 2kjkA3 ILE 48 HG12 0.04 -0.05 0.01 -0.04 1.49 1.44 2kjkA3 ILE 48 HG13 -0.08 0.23 0.12 -0.04 1.21 1.44 2kjkA3 ILE 48 HG23 -0.07 0.01 0.02 -0.04 0.93 0.85 2kjkA3 ILE 48 HD13 0.12 -0.04 -0.01 -0.04 0.88 0.91 2kjkA3 HIS 49 H -0.33 0.33 -0.29 -0.55 8.41 7.58 2kjkA3 HIS 49 HA -0.07 0.07 0.49 -0.75 4.63 4.37 2kjkA3 HIS 49 HB2 -0.05 0.09 0.03 -0.04 3.26 3.29 2kjkA3 HIS 49 HB3 -0.04 -0.05 0.09 -0.04 3.20 3.16 2kjkA3 HIS 49 HD2 -0.00 -0.04 -0.09 -0.04 6.97 6.79 2kjkA3 HIS 49 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.63 2kjkA3 SER 50 H -0.17 0.18 -0.60 -0.55 8.46 7.32 2kjkA3 SER 50 HA -0.07 0.05 0.62 -0.75 4.49 4.34 2kjkA3 SER 50 HB2 -0.06 0.07 0.13 -0.04 3.95 4.04 2kjkA3 SER 50 HB3 -0.20 0.01 0.24 -0.04 3.93 3.94 2kjkA3 LYS 51 H -0.13 0.40 -0.53 -0.55 8.42 7.61 2kjkA3 LYS 51 HA -0.14 0.05 0.59 -0.75 4.32 4.08 2kjkA3 LYS 51 HB2 -0.32 0.17 -0.15 -0.04 1.87 1.53 2kjkA3 LYS 51 HB3 -0.14 -0.05 -0.00 -0.04 1.79 1.55 2kjkA3 LYS 51 HG2 -0.45 0.25 -0.08 -0.04 1.46 1.14 2kjkA3 LYS 51 HG3 -0.52 -0.07 -0.12 -0.04 1.46 0.71 2kjkA3 LYS 51 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 2kjkA3 LYS 51 HD3 -0.08 -0.06 0.13 -0.04 1.68 1.63 2kjkA3 LYS 51 HE2 0.13 -0.05 -0.01 -0.04 2.99 3.03 2kjkA3 LYS 51 HE3 0.03 -0.02 0.05 -0.04 2.99 3.00 2kjkA3 LYS 52 H -0.06 0.16 0.17 -0.55 8.42 8.13 2kjkA3 LYS 52 HA -0.03 0.19 0.84 -0.75 4.32 4.57 2kjkA3 LYS 52 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 2kjkA3 LYS 52 HB3 -0.02 0.02 0.10 -0.04 1.79 1.86 2kjkA3 LYS 52 HG2 -0.04 -0.08 -0.41 -0.04 1.46 0.89 2kjkA3 LYS 52 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2kjkA3 LYS 52 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.64 2kjkA3 LYS 52 HD3 -0.03 0.25 0.07 -0.04 1.68 1.93 2kjkA3 LYS 52 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 2kjkA3 LYS 52 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.83 2kjkA3 VAL 53 H -0.01 0.19 0.16 -0.55 8.24 8.02 2kjkA3 VAL 53 HA -0.01 -0.01 0.34 -0.75 4.13 3.71 2kjkA3 VAL 53 HB -0.00 0.01 0.10 -0.04 2.12 2.18 2kjkA3 VAL 53 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 2kjkA3 VAL 53 HG23 -0.00 0.00 0.00 -0.04 0.95 0.91 2kjkA3 GLY 54 H 0.00 0.22 0.14 -0.55 8.43 8.24 2kjkA3 GLY 54 HA2 0.00 0.03 0.37 -0.51 4.01 3.91 2kjkA3 GLY 54 HA3 0.00 0.13 0.65 -0.51 4.01 4.28 2kjkA3 ASP 55 H -0.00 0.30 -0.37 -0.55 8.40 7.78 2kjkA3 ASP 55 HA 0.01 0.01 0.45 -0.75 4.63 4.34 2kjkA3 ASP 55 HB2 -0.01 0.05 0.15 -0.04 2.71 2.85 2kjkA3 ASP 55 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 2kjkA3 THR 56 H 0.02 0.10 0.22 -0.55 8.28 8.07 2kjkA3 THR 56 HA 0.03 0.14 0.73 -0.75 4.39 4.54 2kjkA3 THR 56 HB 0.02 -0.00 0.02 -0.04 4.32 4.33 2kjkA3 THR 56 HG23 0.01 0.01 0.00 -0.04 1.22 1.21 2kjkA3 VAL 57 H 0.04 0.31 0.22 -0.55 8.24 8.26 2kjkA3 VAL 57 HA 0.06 0.13 0.75 -0.75 4.13 4.32 2kjkA3 VAL 57 HB 0.17 0.10 -0.19 -0.04 2.12 2.15 2kjkA3 VAL 57 HG13 0.07 0.02 -0.05 -0.04 0.97 0.96 2kjkA3 VAL 57 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.82 2kjkA3 LYS 58 H -0.01 0.16 0.17 -0.55 8.42 8.19 2kjkA3 LYS 58 HA 0.01 0.12 0.77 -0.75 4.32 4.46 2kjkA3 LYS 58 HB2 -0.03 -0.13 0.19 -0.04 1.87 1.86 2kjkA3 LYS 58 HB3 -0.01 0.06 -0.03 -0.04 1.79 1.77 2kjkA3 LYS 58 HG2 0.00 0.06 -0.09 -0.04 1.46 1.39 2kjkA3 LYS 58 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 2kjkA3 LYS 58 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2kjkA3 LYS 58 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 2kjkA3 LYS 58 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.80 2kjkA3 LYS 58 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.95 2kjkA3 ILE 59 H 0.02 0.21 0.05 -0.55 8.25 7.99 2kjkA3 ILE 59 HA 0.04 0.17 0.94 -0.75 4.18 4.57 2kjkA3 ILE 59 HB 0.08 0.22 0.13 -0.04 1.89 2.28 2kjkA3 ILE 59 HG12 0.04 -0.03 -0.25 -0.04 1.49 1.22 2kjkA3 ILE 59 HG13 0.08 0.01 -0.08 -0.04 1.21 1.18 2kjkA3 ILE 59 HG23 0.23 -0.04 -0.18 -0.04 0.93 0.89 2kjkA3 ILE 59 HD13 0.13 -0.01 -0.02 -0.04 0.88 0.95 2kjkA3 LYS 60 H 0.07 0.32 0.23 -0.55 8.42 8.48 2kjkA3 LYS 60 HA -0.06 0.17 0.94 -0.75 4.32 4.61 2kjkA3 LYS 60 HB2 -0.04 0.03 0.01 -0.04 1.87 1.83 2kjkA3 LYS 60 HB3 -0.04 0.04 -0.06 -0.04 1.79 1.69 2kjkA3 LYS 60 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2kjkA3 LYS 60 HG3 0.01 -0.17 0.31 -0.04 1.46 1.57 2kjkA3 LYS 60 HD2 -0.04 -0.07 -0.11 -0.04 1.69 1.42 2kjkA3 LYS 60 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 2kjkA3 LYS 60 HE2 -0.04 0.04 -0.10 -0.04 2.99 2.86 2kjkA3 LYS 60 HE3 -0.03 -0.03 -0.17 -0.04 2.99 2.72 2kjkA3 TYR 61 H -0.31 0.67 0.37 -0.55 8.29 8.46 2kjkA3 TYR 61 HA -0.03 0.11 0.90 -0.75 4.56 4.78 2kjkA3 TYR 61 HB2 -0.07 0.06 -0.26 -0.04 3.06 2.74 2kjkA3 TYR 61 HB3 -0.04 -0.08 -0.31 -0.04 2.98 2.51 2kjkA3 TYR 61 HD2 -0.03 -0.06 -0.36 -0.04 7.15 6.65 2kjkA3 TYR 61 HE2 0.01 0.01 -0.12 -0.04 6.85 6.70 2kjkA3 LYS 62 H 0.09 0.38 0.22 -0.55 8.42 8.57 2kjkA3 LYS 62 HA -0.01 0.08 0.95 -0.75 4.32 4.59 2kjkA3 LYS 62 HB2 0.00 0.08 -0.16 -0.04 1.87 1.76 2kjkA3 LYS 62 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.66 2kjkA3 LYS 62 HG2 0.02 0.00 0.15 -0.04 1.46 1.59 2kjkA3 LYS 62 HG3 0.01 -0.02 0.20 -0.04 1.46 1.62 2kjkA3 LYS 62 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 2kjkA3 LYS 62 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2kjkA3 LYS 62 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 2kjkA3 LYS 62 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2kjkA3 HIS 63 H 0.18 0.39 0.19 -0.55 8.41 8.63 2kjkA3 HIS 63 HA 0.08 0.10 0.81 -0.75 4.63 4.87 2kjkA3 HIS 63 HB2 0.35 -0.02 -0.01 -0.04 3.26 3.54 2kjkA3 HIS 63 HB3 0.24 0.04 0.14 -0.04 3.20 3.58 2kjkA3 HIS 63 HD2 0.12 -0.01 -0.09 -0.04 6.97 6.95 2kjkA3 HIS 63 HE1 0.11 0.04 -0.04 -0.04 7.75 7.81 2kjkA3 GLY 64 H -0.25 0.20 0.14 -0.55 8.43 7.97 2kjkA3 GLY 64 HA2 -0.17 0.05 0.34 -0.51 4.01 3.72 2kjkA3 GLY 64 HA3 -0.23 -0.01 0.44 -0.51 4.01 3.70 2kjkA3 ASN 65 H -0.06 0.14 0.22 -0.55 8.53 8.28 2kjkA3 ASN 65 HA -0.02 0.18 0.70 -0.75 4.76 4.86 2kjkA3 ASN 65 HB2 -0.02 -0.00 0.07 -0.04 2.88 2.89 2kjkA3 ASN 65 HB3 -0.02 0.01 0.17 -0.04 2.79 2.91 2kjkA3 ASN 65 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 2kjkA3 ASN 65 HD22 -0.02 0.00 -0.00 -0.04 7.74 7.68 2kjkA3 LYS 66 H -0.01 0.50 -0.04 -0.55 8.42 8.32 2kjkA3 LYS 66 HA -0.01 0.11 0.87 -0.75 4.32 4.54 2kjkA3 LYS 66 HB2 0.02 0.05 -0.02 -0.04 1.87 1.88 2kjkA3 LYS 66 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2kjkA3 LYS 66 HG2 0.03 -0.09 0.17 -0.04 1.46 1.53 2kjkA3 LYS 66 HG3 0.10 -0.00 0.17 -0.04 1.46 1.69 2kjkA3 LYS 66 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 2kjkA3 LYS 66 HD3 0.12 -0.02 -0.01 -0.04 1.68 1.73 2kjkA3 LYS 66 HE2 0.08 0.00 -0.06 -0.04 2.99 2.98 2kjkA3 LYS 66 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2kjkA3 ASN 67 H -0.02 0.16 0.10 -0.55 8.53 8.22 2kjkA3 ASN 67 HA -0.06 0.02 0.61 -0.75 4.76 4.58 2kjkA3 ASN 67 HB2 -0.05 -0.01 0.14 -0.04 2.88 2.92 2kjkA3 ASN 67 HB3 -0.07 0.02 -0.03 -0.04 2.79 2.68 2kjkA3 ASN 67 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.96 2kjkA3 ASN 67 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.70 2kjkA3 GLU 68 H -0.25 0.42 0.45 -0.55 8.60 8.68 2kjkA3 GLU 68 HA -0.16 0.11 0.87 -0.75 4.29 4.36 2kjkA3 GLU 68 HB2 -0.57 -0.01 0.13 -0.04 2.09 1.61 2kjkA3 GLU 68 HB3 -0.20 0.03 0.02 -0.04 1.99 1.81 2kjkA3 GLU 68 HG2 -0.01 0.03 -0.47 -0.04 2.34 1.85 2kjkA3 GLU 68 HG3 0.10 -0.01 -0.05 -0.04 2.34 2.34 2kjkA3 GLU 69 H -0.15 0.25 0.20 -0.55 8.60 8.35 2kjkA3 GLU 69 HA -0.21 0.08 0.87 -0.75 4.29 4.28 2kjkA3 GLU 69 HB2 -0.06 0.08 0.11 -0.04 2.09 2.17 2kjkA3 GLU 69 HB3 -0.12 -0.03 -0.02 -0.04 1.99 1.78 2kjkA3 GLU 69 HG2 -0.05 0.02 0.08 -0.04 2.34 2.34 2kjkA3 GLU 69 HG3 -0.05 -0.01 -0.02 -0.04 2.34 2.22 2kjkA3 ALA 70 H 0.02 0.35 0.17 -0.55 8.40 8.39 2kjkA3 ALA 70 HA 0.02 0.04 0.64 -0.75 4.34 4.28 2kjkA3 ALA 70 HB3 0.07 0.05 -0.07 -0.04 1.41 1.42 2kjkA3 SER 71 H 0.02 0.13 0.18 -0.55 8.46 8.25 2kjkA3 SER 71 HA 0.04 0.04 0.79 -0.75 4.49 4.60 2kjkA3 SER 71 HB2 0.02 -0.09 0.19 -0.04 3.95 4.03 2kjkA3 SER 71 HB3 0.02 -0.04 0.16 -0.04 3.93 4.03 2kjkA3 ILE 72 H 0.04 0.25 0.24 -0.55 8.25 8.23 2kjkA3 ILE 72 HA 0.03 0.14 0.76 -0.75 4.18 4.36 2kjkA3 ILE 72 HB 0.03 0.08 -0.11 -0.04 1.89 1.85 2kjkA3 ILE 72 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.41 2kjkA3 ILE 72 HG13 0.04 -0.03 -0.12 -0.04 1.21 1.06 2kjkA3 ILE 72 HG23 0.04 0.02 -0.25 -0.04 0.93 0.69 2kjkA3 ILE 72 HD13 0.06 -0.00 -0.13 -0.04 0.88 0.77 2kjkA3 LYS 73 H 0.02 0.14 0.13 -0.55 8.42 8.16 2kjkA3 LYS 73 HA 0.02 0.11 0.59 -0.75 4.32 4.29 2kjkA3 LYS 73 HB2 0.02 -0.02 0.08 -0.04 1.87 1.90 2kjkA3 LYS 73 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 2kjkA3 LYS 73 HG2 0.01 0.22 -0.09 -0.04 1.46 1.57 2kjkA3 LYS 73 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 2kjkA3 LYS 73 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 2kjkA3 LYS 73 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 2kjkA3 LYS 73 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2kjkA3 LYS 73 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2kjkA3 LEU 74 H 0.02 0.37 0.15 -0.55 8.37 8.37 2kjkA3 LEU 74 HA 0.02 0.07 0.40 -0.75 4.35 4.08 2kjkA3 LEU 74 HB2 0.01 0.08 0.16 -0.04 1.64 1.84 2kjkA3 LEU 74 HB3 0.00 -0.08 -0.05 -0.04 1.64 1.47 2kjkA3 LEU 74 HG -0.00 0.05 -0.11 -0.04 1.64 1.54 2kjkA3 LEU 74 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.59 2kjkA3 LEU 74 HD23 0.05 0.05 -0.14 -0.04 0.89 0.81 2kjkA3 THR 75 H 0.01 0.30 0.22 -0.55 8.28 8.27 2kjkA3 THR 75 HA 0.01 0.10 0.73 -0.75 4.39 4.47 2kjkA3 THR 75 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 2kjkA3 THR 75 HG23 0.01 0.06 -0.22 -0.04 1.22 1.03 2kjkA3 ALA 76 H 0.01 0.15 0.11 -0.55 8.40 8.13 2kjkA3 ALA 76 HA 0.01 0.09 0.37 -0.75 4.34 4.06 2kjkA3 ALA 76 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 2kjkA3 ILE 77 H 0.02 0.19 0.15 -0.55 8.25 8.05 2kjkA3 ILE 77 HA 0.01 0.18 0.79 -0.75 4.18 4.41 2kjkA3 ILE 77 HB 0.02 -0.04 -0.05 -0.04 1.89 1.78 2kjkA3 ILE 77 HG12 0.02 0.19 0.09 -0.04 1.49 1.75 2kjkA3 ILE 77 HG13 0.03 -0.27 0.20 -0.04 1.21 1.14 2kjkA3 ILE 77 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 2kjkA3 ILE 77 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.81 2kjkA3 ASP 78 H 0.02 0.07 0.16 -0.55 8.40 8.10 2kjkA3 ASP 78 HA 0.01 0.24 0.74 -0.75 4.63 4.87 2kjkA3 ASP 78 HB2 0.02 0.08 0.06 -0.04 2.71 2.84 2kjkA3 ASP 78 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 2kjkA3 LYS 79 H 0.00 0.19 0.16 -0.55 8.42 8.21 2kjkA3 LYS 79 HA 0.00 0.15 0.39 -0.75 4.32 4.11 2kjkA3 LYS 79 HB2 -0.00 0.07 0.07 -0.04 1.87 1.97 2kjkA3 LYS 79 HB3 -0.00 0.04 0.14 -0.04 1.79 1.92 2kjkA3 LYS 79 HG2 -0.00 -0.14 0.13 -0.04 1.46 1.40 2kjkA3 LYS 79 HG3 -0.01 0.07 -0.15 -0.04 1.46 1.34 2kjkA3 LYS 79 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2kjkA3 LYS 79 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2kjkA3 LYS 79 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2kjkA3 LYS 79 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 2kjkA3 LYS 80 H -0.00 0.00 -0.29 -0.55 8.42 7.57 2kjkA3 LYS 80 HA -0.01 0.18 0.47 -0.75 4.32 4.20 2kjkA3 LYS 80 HB2 -0.01 0.09 0.12 -0.04 1.87 2.02 2kjkA3 LYS 80 HB3 -0.01 0.01 0.06 -0.04 1.79 1.80 2kjkA3 LYS 80 HG2 -0.00 -0.12 0.01 -0.04 1.46 1.31 2kjkA3 LYS 80 HG3 0.00 -0.08 -0.16 -0.04 1.46 1.19 2kjkA3 LYS 80 HD2 -0.03 0.08 -0.01 -0.04 1.69 1.69 2kjkA3 LYS 80 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 2kjkA3 LYS 80 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 2kjkA3 LYS 80 HE3 -0.05 0.05 -0.00 -0.04 2.99 2.95 2kjkA3 GLY 81 H 0.00 0.26 -0.95 -0.55 8.43 7.19 2kjkA3 GLY 81 HA2 0.00 0.01 0.22 -0.51 4.01 3.74 2kjkA3 GLY 81 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 2kjkA3 THR 82 H 0.01 -0.11 -0.33 -0.55 8.28 7.30 2kjkA3 THR 82 HA 0.02 0.25 0.52 -0.75 4.39 4.43 2kjkA3 THR 82 HB 0.05 -0.23 0.07 -0.04 4.32 4.17 2kjkA3 THR 82 HG23 0.16 0.05 -0.13 -0.04 1.22 1.25 2kjkA3 PRO 83 HA 0.00 0.04 0.22 -0.51 4.44 4.20 2kjkA3 PRO 83 HB2 -0.05 0.15 -0.10 -0.04 2.28 2.25 2kjkA3 PRO 83 HB3 -0.02 -0.05 -0.21 -0.04 2.02 1.69 2kjkA3 PRO 83 HG2 -0.04 0.23 -0.47 -0.04 2.03 1.71 2kjkA3 PRO 83 HG3 -0.02 -0.14 -0.18 -0.04 2.03 1.65 2kjkA3 PRO 83 HD2 0.01 0.16 0.22 -0.04 3.68 4.03 2kjkA3 PRO 83 HD3 -0.00 0.31 0.35 -0.04 3.65 4.27 2kjkA3 GLY 84 H 0.01 0.52 0.33 -0.55 8.43 8.75 2kjkA3 GLY 84 HA2 0.02 0.08 0.61 -0.51 4.01 4.20 2kjkA3 GLY 84 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 2kjkA3 ILE 85 H 0.05 0.17 0.12 -0.55 8.25 8.04 2kjkA3 ILE 85 HA 0.03 0.17 0.41 -0.75 4.18 4.03 2kjkA3 ILE 85 HB 0.05 -0.07 -0.03 -0.04 1.89 1.80 2kjkA3 ILE 85 HG12 0.08 -0.03 0.03 -0.04 1.49 1.52 2kjkA3 ILE 85 HG13 0.09 0.03 -0.06 -0.04 1.21 1.23 2kjkA3 ILE 85 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 2kjkA3 ILE 85 HD13 0.06 0.01 -0.17 -0.04 0.88 0.75 2kjkA3 GLY 86 H 0.03 -0.03 -0.20 -0.55 8.43 7.68 2kjkA3 GLY 86 HA2 0.02 0.04 0.19 -0.51 4.01 3.76 2kjkA3 GLY 86 HA3 0.01 0.15 0.68 -0.51 4.01 4.35 2kjkA3 ILE 87 H 0.03 0.08 0.14 -0.55 8.25 7.95 2kjkA3 ILE 87 HA 0.00 0.25 0.81 -0.75 4.18 4.49 2kjkA3 ILE 87 HB -0.02 0.03 0.03 -0.04 1.89 1.88 2kjkA3 ILE 87 HG12 0.03 -0.14 -0.12 -0.04 1.49 1.22 2kjkA3 ILE 87 HG13 0.03 -0.01 -0.35 -0.04 1.21 0.83 2kjkA3 ILE 87 HG23 -0.02 0.01 -0.38 -0.04 0.93 0.50 2kjkA3 ILE 87 HD13 -0.01 0.02 -0.17 -0.04 0.88 0.68 2kjkA3 THR 88 H 0.00 0.48 0.28 -0.55 8.28 8.49 2kjkA3 THR 88 HA 0.03 0.15 0.89 -0.75 4.39 4.71 2kjkA3 THR 88 HB 0.02 -0.08 0.12 -0.04 4.32 4.34 2kjkA3 THR 88 HG23 0.03 0.01 -0.09 -0.04 1.22 1.12 2kjkA3 LEU 89 H 0.03 0.19 0.16 -0.55 8.37 8.20 2kjkA3 LEU 89 HA -0.00 0.16 0.98 -0.75 4.35 4.73 2kjkA3 LEU 89 HB2 0.00 -0.02 0.06 -0.04 1.64 1.63 2kjkA3 LEU 89 HB3 -0.05 0.12 0.06 -0.04 1.64 1.72 2kjkA3 LEU 89 HG -0.05 -0.07 -0.28 -0.04 1.64 1.21 2kjkA3 LEU 89 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 2kjkA3 LEU 89 HD23 -0.32 0.02 -0.13 -0.04 0.89 0.42 2kjkA3 VAL 90 H 0.03 0.58 0.30 -0.55 8.24 8.61 2kjkA3 VAL 90 HA 0.03 0.13 0.78 -0.75 4.13 4.32 2kjkA3 VAL 90 HB 0.03 0.05 -0.00 -0.04 2.12 2.15 2kjkA3 VAL 90 HG13 0.04 0.07 -0.08 -0.04 0.97 0.95 2kjkA3 VAL 90 HG23 -0.00 -0.07 0.10 -0.04 0.95 0.94 2kjkA3 ASP 91 H 0.02 0.00 0.14 -0.55 8.40 8.01 2kjkA3 ASP 91 HA 0.00 0.16 0.56 -0.75 4.63 4.60 2kjkA3 ASP 91 HB2 0.03 0.08 -0.23 -0.04 2.71 2.56 2kjkA3 ASP 91 HB3 0.05 -0.00 -0.00 -0.04 2.70 2.70 2kjkA3 ASP 92 H -0.03 0.07 0.09 -0.55 8.40 7.98 2kjkA3 ASP 92 HA -0.04 0.01 0.30 -0.75 4.63 4.14 2kjkA3 ASP 92 HB2 -0.02 0.21 -0.05 -0.04 2.71 2.81 2kjkA3 ASP 92 HB3 -0.05 0.05 0.15 -0.04 2.70 2.82 2kjkA3 LEU 93 H 0.02 -0.13 -0.13 -0.55 8.37 7.58 2kjkA3 LEU 93 HA 0.19 0.21 0.36 -0.75 4.35 4.36 2kjkA3 LEU 93 HB2 0.08 -0.16 0.18 -0.04 1.64 1.70 2kjkA3 LEU 93 HB3 0.30 0.10 0.04 -0.04 1.64 2.03 2kjkA3 LEU 93 HG 0.06 -0.27 0.03 -0.04 1.64 1.42 2kjkA3 LEU 93 HD13 0.07 0.03 0.02 -0.04 0.93 1.01 2kjkA3 LEU 93 HD23 0.12 0.07 -0.07 -0.04 0.89 0.96 2kjkA3 GLU 94 H -0.03 0.02 0.01 -0.55 8.60 8.06 2kjkA3 GLU 94 HA -0.05 -0.02 0.27 -0.75 4.29 3.73 2kjkA3 GLU 94 HB2 -0.21 0.31 -0.18 -0.04 2.09 1.97 2kjkA3 GLU 94 HB3 -0.11 0.01 0.14 -0.04 1.99 1.98 2kjkA3 GLU 94 HG2 -0.06 -0.02 -0.03 -0.04 2.34 2.19 2kjkA3 GLU 94 HG3 -0.08 -0.19 -0.42 -0.04 2.34 1.61 2kjkA3 HIS 95 H 0.00 -0.11 -0.64 -0.55 8.41 7.12 2kjkA3 HIS 95 HA 0.04 0.19 0.52 -0.75 4.63 4.62 2kjkA3 HIS 95 HB2 0.03 -0.07 -0.12 -0.04 3.26 3.07 2kjkA3 HIS 95 HB3 0.08 0.12 -0.29 -0.04 3.20 3.06 2kjkA3 HIS 95 HD2 0.04 -0.01 0.05 -0.04 6.97 7.01 2kjkA3 HIS 95 HE1 0.04 -0.07 0.08 -0.04 7.75 7.75 2kjkA3 HIS 96 H 0.12 -0.10 -0.23 -0.55 8.41 7.66 2kjkA3 HIS 96 HA 0.03 -0.03 0.29 -0.75 4.63 4.17 2kjkA3 HIS 96 HB2 -0.03 0.01 -0.17 -0.04 3.26 3.03 2kjkA3 HIS 96 HB3 -0.06 0.13 -0.10 -0.04 3.20 3.13 2kjkA3 HIS 96 HD2 0.02 0.02 -0.00 -0.04 6.97 6.96 2kjkA3 HIS 96 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 2kjkA3 HIS 97 H 0.18 0.31 0.29 -0.55 8.41 8.65 2kjkA3 HIS 97 HA -0.15 0.00 0.39 -0.75 4.63 4.11 2kjkA3 HIS 97 HB2 0.08 -0.01 0.13 -0.04 3.26 3.42 2kjkA3 HIS 97 HB3 0.15 0.07 0.19 -0.04 3.20 3.56 2kjkA3 HIS 97 HD2 0.16 -0.06 0.06 -0.04 6.97 7.08 2kjkA3 HIS 97 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 2kjkA3 HIS 98 H -0.06 0.56 0.27 -0.55 8.41 8.64 2kjkA3 HIS 98 HA -0.05 0.02 0.24 -0.75 4.63 4.08 2kjkA3 HIS 98 HB2 -0.23 0.02 -0.05 -0.04 3.26 2.97 2kjkA3 HIS 98 HB3 -0.20 0.09 -0.00 -0.04 3.20 3.04 2kjkA3 HIS 98 HD2 -0.04 0.01 -0.00 -0.04 6.97 6.89 2kjkA3 HIS 98 HE1 -0.04 0.03 0.02 -0.04 7.75 7.71 2kjkA3 HIS 99 H -0.22 0.07 0.17 -0.55 8.41 7.89 2kjkA3 HIS 99 HA -0.40 0.06 0.43 -0.75 4.63 3.96 2kjkA3 HIS 99 HB2 -0.39 -0.02 0.11 -0.04 3.26 2.92 2kjkA3 HIS 99 HB3 -0.04 -0.03 0.11 -0.04 3.20 3.20 2kjkA3 HIS 99 HD2 -0.04 0.00 -0.04 -0.04 6.97 6.85 2kjkA3 HIS 99 HE1 -0.15 0.01 0.01 -0.04 7.75 7.58 2kjkA3 HIS 100 H 0.16 0.09 -0.04 -0.55 8.41 8.08 2kjkA3 HIS 100 HA 0.12 -0.00 0.18 -0.75 4.63 4.17 2kjkA3 HIS 100 HB2 0.16 0.14 -0.22 -0.04 3.26 3.30 2kjkA3 HIS 100 HB3 0.11 0.15 -0.05 -0.04 3.20 3.36 2kjkA3 HIS 100 HD2 0.06 0.03 0.06 -0.04 6.97 7.07 2kjkA3 HIS 100 HE1 0.02 -0.04 0.03 -0.04 7.75 7.71