============================================================================= 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 8 0.840 -6.138 1.198 -0.904 -99.200 -91.000 TYR 14 0.840 -7.262 -6.764 -5.919 -99.200 -91.000 PHE 16 1.000 -2.882 -3.598 -10.015 -99.200 -91.000 TYR 25 0.840 6.722 -4.917 -4.310 -99.200 -91.000 PHE 26 1.000 -1.060 -8.523 -7.177 -99.200 -91.000 HIS 28 0.900 -5.015 -9.087 -1.330 -99.200 -91.000 PHE 29 1.000 -8.774 -2.732 3.081 -99.200 -91.000 HIS 48 0.900 8.751 4.724 3.824 -99.200 -91.000 PHE 49 1.000 6.664 -1.752 -0.944 -99.200 -91.000 HIS 69 0.900 -4.133 14.729 1.896 -99.200 -91.000 HIS 70 0.900 0.358 20.601 4.661 -99.200 -91.000 HIS 71 0.900 -0.840 20.710 -2.631 -99.200 -91.000 HIS 72 0.900 -3.804 22.164 4.745 -99.200 -91.000 HIS 73 0.900 -6.823 21.217 -3.265 -99.200 -91.000 HIS 74 0.900 -7.821 25.500 2.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcmA9 MET 1 HA -0.32 0.16 0.37 -0.75 4.52 3.98 2kcmA9 MET 1 HB2 -0.12 -0.13 0.15 -0.04 2.15 2.01 2kcmA9 MET 1 HB3 -0.10 -0.02 0.01 -0.04 2.03 1.88 2kcmA9 MET 1 HG2 -0.09 -0.01 0.11 -0.04 2.63 2.60 2kcmA9 MET 1 HG3 -0.06 -0.02 0.06 -0.04 2.56 2.49 2kcmA9 MET 1 HE3 -0.05 -0.01 0.01 -0.04 2.10 2.01 2kcmA9 LYS 2 H -0.21 0.10 0.19 -0.55 8.42 7.94 2kcmA9 LYS 2 HA -0.39 0.22 0.99 -0.75 4.32 4.38 2kcmA9 LYS 2 HB2 -0.10 -0.05 0.14 -0.04 1.87 1.81 2kcmA9 LYS 2 HB3 -0.15 0.01 0.10 -0.04 1.79 1.71 2kcmA9 LYS 2 HG2 -0.07 0.06 -0.02 -0.04 1.46 1.39 2kcmA9 LYS 2 HG3 -0.05 -0.05 -0.12 -0.04 1.46 1.21 2kcmA9 LYS 2 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2kcmA9 LYS 2 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 2kcmA9 LYS 2 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 2kcmA9 LYS 2 HE3 0.19 0.01 -0.03 -0.04 2.99 3.12 2kcmA9 GLY 3 H -0.20 0.40 0.34 -0.55 8.43 8.42 2kcmA9 GLY 3 HA2 0.05 -0.03 0.49 -0.51 4.01 4.01 2kcmA9 GLY 3 HA3 0.25 0.03 0.31 -0.51 4.01 4.10 2kcmA9 LYS 4 H 0.12 0.81 0.22 -0.55 8.42 9.02 2kcmA9 LYS 4 HA 0.03 0.09 0.91 -0.75 4.32 4.60 2kcmA9 LYS 4 HB2 0.02 -0.03 -0.18 -0.04 1.87 1.64 2kcmA9 LYS 4 HB3 0.04 0.01 0.03 -0.04 1.79 1.82 2kcmA9 LYS 4 HG2 0.03 0.02 -0.43 -0.04 1.46 1.04 2kcmA9 LYS 4 HG3 0.01 0.04 -0.33 -0.04 1.46 1.14 2kcmA9 LYS 4 HD2 0.02 -0.06 -0.11 -0.04 1.69 1.49 2kcmA9 LYS 4 HD3 0.01 0.11 -0.10 -0.04 1.68 1.66 2kcmA9 LYS 4 HE2 0.00 -0.02 -0.11 -0.04 2.99 2.83 2kcmA9 LYS 4 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.82 2kcmA9 VAL 5 H 0.03 0.49 0.12 -0.55 8.24 8.34 2kcmA9 VAL 5 HA 0.04 -0.03 0.68 -0.75 4.13 4.06 2kcmA9 VAL 5 HB 0.00 0.02 0.05 -0.04 2.12 2.15 2kcmA9 VAL 5 HG13 0.02 0.04 0.18 -0.04 0.97 1.17 2kcmA9 VAL 5 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.80 2kcmA9 VAL 6 H 0.06 0.05 0.36 -0.55 8.24 8.16 2kcmA9 VAL 6 HA 0.04 0.11 0.47 -0.75 4.13 4.00 2kcmA9 VAL 6 HB 0.03 0.01 0.07 -0.04 2.12 2.19 2kcmA9 VAL 6 HG13 0.09 0.01 -0.18 -0.04 0.97 0.86 2kcmA9 VAL 6 HG23 0.02 0.00 -0.07 -0.04 0.95 0.85 2kcmA9 SER 7 H 0.10 0.42 0.13 -0.55 8.46 8.58 2kcmA9 SER 7 HA 0.09 0.13 0.54 -0.75 4.49 4.50 2kcmA9 SER 7 HB2 0.08 0.16 -0.17 -0.04 3.95 3.98 2kcmA9 SER 7 HB3 0.17 -0.08 -0.06 -0.04 3.93 3.92 2kcmA9 TYR 8 H 0.11 0.23 0.01 -0.55 8.29 8.09 2kcmA9 TYR 8 HA -0.03 0.01 0.58 -0.75 4.56 4.36 2kcmA9 TYR 8 HB2 -0.03 0.12 -0.20 -0.04 3.06 2.91 2kcmA9 TYR 8 HB3 -0.01 -0.00 -0.05 -0.04 2.98 2.87 2kcmA9 TYR 8 HD2 -0.05 -0.01 -0.13 -0.04 7.15 6.92 2kcmA9 TYR 8 HE2 -0.13 0.05 -0.21 -0.04 6.85 6.52 2kcmA9 LEU 9 H -0.34 0.25 -0.12 -0.55 8.37 7.62 2kcmA9 LEU 9 HA -0.26 0.17 0.91 -0.75 4.35 4.42 2kcmA9 LEU 9 HB2 -0.24 0.13 0.17 -0.04 1.64 1.66 2kcmA9 LEU 9 HB3 -0.16 -0.06 0.07 -0.04 1.64 1.44 2kcmA9 LEU 9 HG -0.07 -0.10 -0.18 -0.04 1.64 1.25 2kcmA9 LEU 9 HD13 -0.04 0.03 -0.01 -0.04 0.93 0.87 2kcmA9 LEU 9 HD23 -0.05 0.05 -0.10 -0.04 0.89 0.75 2kcmA9 ALA 10 H -0.29 0.27 0.09 -0.55 8.40 7.92 2kcmA9 ALA 10 HA -0.11 0.13 0.34 -0.75 4.34 3.93 2kcmA9 ALA 10 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 2kcmA9 ALA 11 H -0.14 0.04 -0.21 -0.55 8.40 7.54 2kcmA9 ALA 11 HA -0.08 0.12 0.41 -0.75 4.34 4.03 2kcmA9 ALA 11 HB3 -0.09 0.01 0.05 -0.04 1.41 1.35 2kcmA9 LYS 12 H -0.24 0.11 -0.38 -0.55 8.42 7.36 2kcmA9 LYS 12 HA -0.26 0.15 0.65 -0.75 4.32 4.11 2kcmA9 LYS 12 HB2 -0.46 0.10 0.19 -0.04 1.87 1.66 2kcmA9 LYS 12 HB3 -1.08 0.04 0.22 -0.04 1.79 0.92 2kcmA9 LYS 12 HG2 -0.21 0.01 0.04 -0.04 1.46 1.26 2kcmA9 LYS 12 HG3 -0.21 0.03 0.03 -0.04 1.46 1.27 2kcmA9 LYS 12 HD2 -0.15 -0.07 -0.38 -0.04 1.69 1.06 2kcmA9 LYS 12 HD3 -0.17 -0.06 -0.01 -0.04 1.68 1.40 2kcmA9 LYS 12 HE2 -0.06 0.04 -0.04 -0.04 2.99 2.88 2kcmA9 LYS 12 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.82 2kcmA9 LYS 13 H -0.15 0.25 -0.83 -0.55 8.42 7.14 2kcmA9 LYS 13 HA 0.21 0.01 0.36 -0.75 4.32 4.14 2kcmA9 LYS 13 HB2 0.05 0.23 -0.14 -0.04 1.87 1.96 2kcmA9 LYS 13 HB3 0.15 -0.16 0.18 -0.04 1.79 1.91 2kcmA9 LYS 13 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 2kcmA9 LYS 13 HG3 -0.04 0.10 -0.16 -0.04 1.46 1.32 2kcmA9 LYS 13 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 2kcmA9 LYS 13 HD3 0.06 -0.08 0.02 -0.04 1.68 1.64 2kcmA9 LYS 13 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.87 2kcmA9 LYS 13 HE3 -0.03 0.05 0.00 -0.04 2.99 2.97 2kcmA9 TYR 14 H -0.53 0.04 -1.31 -0.55 8.29 5.95 2kcmA9 TYR 14 HA -0.12 0.13 0.58 -0.75 4.56 4.40 2kcmA9 TYR 14 HB2 -0.17 -0.20 0.17 -0.04 3.06 2.81 2kcmA9 TYR 14 HB3 -0.58 0.03 -0.08 -0.04 2.98 2.31 2kcmA9 TYR 14 HD2 -0.28 0.01 -0.21 -0.04 7.15 6.63 2kcmA9 TYR 14 HE2 -0.03 -0.05 -0.00 -0.04 6.85 6.73 2kcmA9 GLY 15 H 0.05 0.12 0.13 -0.55 8.43 8.18 2kcmA9 GLY 15 HA2 -0.21 0.17 0.72 -0.51 4.01 4.18 2kcmA9 GLY 15 HA3 -0.04 -0.09 0.34 -0.51 4.01 3.71 2kcmA9 PHE 16 H 0.10 0.42 0.20 -0.55 8.34 8.50 2kcmA9 PHE 16 HA -0.13 0.24 0.83 -0.75 4.62 4.81 2kcmA9 PHE 16 HB2 -0.03 -0.07 -0.01 -0.04 3.15 3.00 2kcmA9 PHE 16 HB3 -0.09 0.01 0.01 -0.04 3.06 2.95 2kcmA9 PHE 16 HD2 -0.16 -0.06 -0.10 -0.04 7.28 6.92 2kcmA9 PHE 16 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 2kcmA9 PHE 16 HZ 0.15 -0.01 -0.05 -0.04 7.32 7.37 2kcmA9 ILE 17 H 0.04 0.22 0.25 -0.55 8.25 8.22 2kcmA9 ILE 17 HA 0.05 -0.10 1.04 -0.75 4.18 4.42 2kcmA9 ILE 17 HB -0.05 0.00 0.05 -0.04 1.89 1.85 2kcmA9 ILE 17 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.30 2kcmA9 ILE 17 HG13 -0.03 -0.07 -0.59 -0.04 1.21 0.48 2kcmA9 ILE 17 HG23 -0.01 0.02 -0.41 -0.04 0.93 0.49 2kcmA9 ILE 17 HD13 -0.22 0.01 -0.27 -0.04 0.88 0.36 2kcmA9 GLN 18 H 0.07 0.46 0.38 -0.55 8.47 8.83 2kcmA9 GLN 18 HA 0.05 0.09 0.71 -0.75 4.36 4.45 2kcmA9 GLN 18 HB2 0.03 -0.07 0.05 -0.04 2.15 2.12 2kcmA9 GLN 18 HB3 0.04 0.05 0.20 -0.04 2.02 2.28 2kcmA9 GLN 18 HG2 0.04 0.11 -0.21 -0.04 2.40 2.30 2kcmA9 GLN 18 HG3 0.02 -0.01 -0.03 -0.04 2.39 2.33 2kcmA9 GLN 18 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 2kcmA9 GLN 18 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2kcmA9 GLY 19 H 0.14 0.31 -0.01 -0.55 8.43 8.32 2kcmA9 GLY 19 HA2 0.30 0.05 0.57 -0.51 4.01 4.43 2kcmA9 GLY 19 HA3 0.37 0.10 0.38 -0.51 4.01 4.34 2kcmA9 ASP 20 H 0.10 0.45 0.32 -0.55 8.40 8.72 2kcmA9 ASP 20 HA 0.03 0.11 0.42 -0.75 4.63 4.44 2kcmA9 ASP 20 HB2 0.02 0.02 0.18 -0.04 2.71 2.89 2kcmA9 ASP 20 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2kcmA9 ASP 21 H 0.09 0.10 -0.07 -0.55 8.40 7.97 2kcmA9 ASP 21 HA 0.03 0.16 0.53 -0.75 4.63 4.60 2kcmA9 ASP 21 HB2 0.08 -0.04 0.06 -0.04 2.71 2.77 2kcmA9 ASP 21 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 2kcmA9 GLY 22 H 0.06 0.21 -0.93 -0.55 8.43 7.23 2kcmA9 GLY 22 HA2 0.02 0.07 0.19 -0.51 4.01 3.78 2kcmA9 GLY 22 HA3 0.01 0.13 0.54 -0.51 4.01 4.18 2kcmA9 GLU 23 H 0.08 -0.08 -0.23 -0.55 8.60 7.82 2kcmA9 GLU 23 HA -0.13 0.13 0.67 -0.75 4.29 4.21 2kcmA9 GLU 23 HB2 0.17 -0.09 0.09 -0.04 2.09 2.22 2kcmA9 GLU 23 HB3 -0.28 0.10 -0.01 -0.04 1.99 1.76 2kcmA9 GLU 23 HG2 0.04 -0.05 -0.24 -0.04 2.34 2.05 2kcmA9 GLU 23 HG3 0.09 0.02 -0.03 -0.04 2.34 2.38 2kcmA9 SER 24 H -0.23 0.15 0.19 -0.55 8.46 8.02 2kcmA9 SER 24 HA -0.16 0.30 0.64 -0.75 4.49 4.52 2kcmA9 SER 24 HB2 -0.13 -0.04 0.07 -0.04 3.95 3.80 2kcmA9 SER 24 HB3 -0.13 0.01 0.11 -0.04 3.93 3.88 2kcmA9 TYR 25 H -0.11 0.17 0.25 -0.55 8.29 8.05 2kcmA9 TYR 25 HA -0.07 0.16 0.62 -0.75 4.56 4.53 2kcmA9 TYR 25 HB2 -0.44 -0.07 -0.12 -0.04 3.06 2.39 2kcmA9 TYR 25 HB3 -0.27 0.01 -0.29 -0.04 2.98 2.38 2kcmA9 TYR 25 HD2 -0.08 -0.08 -0.18 -0.04 7.15 6.78 2kcmA9 TYR 25 HE2 0.20 -0.11 -0.00 -0.04 6.85 6.89 2kcmA9 PHE 26 H 0.26 0.23 -0.01 -0.55 8.34 8.27 2kcmA9 PHE 26 HA -0.08 0.14 0.59 -0.75 4.62 4.52 2kcmA9 PHE 26 HB2 -0.01 0.01 0.16 -0.04 3.15 3.26 2kcmA9 PHE 26 HB3 0.05 -0.02 -0.04 -0.04 3.06 3.01 2kcmA9 PHE 26 HD2 -0.19 0.17 0.07 -0.04 7.28 7.28 2kcmA9 PHE 26 HE2 -0.05 0.07 0.05 -0.04 7.38 7.40 2kcmA9 PHE 26 HZ 0.08 -0.05 -0.00 -0.04 7.32 7.31 2kcmA9 LEU 27 H 0.10 0.16 0.11 -0.55 8.37 8.19 2kcmA9 LEU 27 HA 0.07 0.18 0.87 -0.75 4.35 4.71 2kcmA9 LEU 27 HB2 0.00 0.05 -0.14 -0.04 1.64 1.51 2kcmA9 LEU 27 HB3 0.11 -0.15 0.08 -0.04 1.64 1.65 2kcmA9 LEU 27 HG -0.08 0.05 -0.10 -0.04 1.64 1.47 2kcmA9 LEU 27 HD13 -0.26 -0.00 -0.16 -0.04 0.93 0.47 2kcmA9 LEU 27 HD23 -0.13 0.02 -0.38 -0.04 0.89 0.36 2kcmA9 HIS 28 H 0.17 0.25 0.13 -0.55 8.41 8.41 2kcmA9 HIS 28 HA 0.14 0.40 0.97 -0.75 4.63 5.39 2kcmA9 HIS 28 HB2 0.04 0.04 0.05 -0.04 3.26 3.35 2kcmA9 HIS 28 HB3 0.09 -0.13 0.04 -0.04 3.20 3.15 2kcmA9 HIS 28 HD2 0.04 -0.12 -0.53 -0.04 6.97 6.31 2kcmA9 HIS 28 HE1 -0.10 0.01 -0.03 -0.04 7.75 7.58 2kcmA9 PHE 29 H 0.34 0.31 0.21 -0.55 8.34 8.65 2kcmA9 PHE 29 HA 0.08 0.09 0.42 -0.75 4.62 4.46 2kcmA9 PHE 29 HB2 0.07 0.00 0.20 -0.04 3.15 3.38 2kcmA9 PHE 29 HB3 0.06 0.02 0.02 -0.04 3.06 3.11 2kcmA9 PHE 29 HD2 0.05 0.04 0.11 -0.04 7.28 7.44 2kcmA9 PHE 29 HE2 0.04 -0.02 0.01 -0.04 7.38 7.38 2kcmA9 PHE 29 HZ 0.15 -0.03 -0.03 -0.04 7.32 7.37 2kcmA9 SER 30 H 0.25 0.09 -0.10 -0.55 8.46 8.16 2kcmA9 SER 30 HA 0.12 0.09 0.35 -0.75 4.49 4.29 2kcmA9 SER 30 HB2 0.10 0.01 0.09 -0.04 3.95 4.11 2kcmA9 SER 30 HB3 0.13 -0.04 0.02 -0.04 3.93 4.00 2kcmA9 GLU 31 H 0.12 0.16 -0.86 -0.55 8.60 7.47 2kcmA9 GLU 31 HA 0.04 0.10 0.63 -0.75 4.29 4.31 2kcmA9 GLU 31 HB2 0.05 0.12 0.12 -0.04 2.09 2.34 2kcmA9 GLU 31 HB3 0.03 -0.03 0.21 -0.04 1.99 2.16 2kcmA9 GLU 31 HG2 0.07 -0.16 -0.09 -0.04 2.34 2.12 2kcmA9 GLU 31 HG3 0.04 0.07 0.09 -0.04 2.34 2.50 2kcmA9 LEU 32 H 0.06 0.52 -0.23 -0.55 8.37 8.18 2kcmA9 LEU 32 HA 0.00 0.02 0.55 -0.75 4.35 4.17 2kcmA9 LEU 32 HB2 0.08 0.09 0.01 -0.04 1.64 1.77 2kcmA9 LEU 32 HB3 0.02 -0.06 -0.09 -0.04 1.64 1.47 2kcmA9 LEU 32 HG -0.08 0.09 0.06 -0.04 1.64 1.67 2kcmA9 LEU 32 HD13 -0.22 -0.02 -0.09 -0.04 0.93 0.57 2kcmA9 LEU 32 HD23 -0.11 -0.00 -0.13 -0.04 0.89 0.60 2kcmA9 LEU 33 H 0.02 0.19 0.18 -0.55 8.37 8.21 2kcmA9 LEU 33 HA 0.03 0.10 0.40 -0.75 4.35 4.13 2kcmA9 LEU 33 HB2 0.02 -0.04 0.15 -0.04 1.64 1.72 2kcmA9 LEU 33 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 2kcmA9 LEU 33 HG 0.02 0.01 0.12 -0.04 1.64 1.75 2kcmA9 LEU 33 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2kcmA9 LEU 33 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 2kcmA9 ASP 34 H 0.03 0.12 -0.12 -0.55 8.40 7.88 2kcmA9 ASP 34 HA 0.04 0.22 0.83 -0.75 4.63 4.97 2kcmA9 ASP 34 HB2 0.03 0.01 0.07 -0.04 2.71 2.77 2kcmA9 ASP 34 HB3 0.03 -0.11 0.03 -0.04 2.70 2.61 2kcmA9 LYS 35 H 0.06 0.29 0.09 -0.55 8.42 8.31 2kcmA9 LYS 35 HA 0.16 0.12 0.38 -0.75 4.32 4.22 2kcmA9 LYS 35 HB2 0.06 0.01 0.04 -0.04 1.87 1.94 2kcmA9 LYS 35 HB3 0.09 0.02 0.11 -0.04 1.79 1.97 2kcmA9 LYS 35 HG2 0.07 0.00 0.06 -0.04 1.46 1.56 2kcmA9 LYS 35 HG3 0.06 0.03 0.02 -0.04 1.46 1.53 2kcmA9 LYS 35 HD2 0.20 -0.05 0.00 -0.04 1.69 1.80 2kcmA9 LYS 35 HD3 0.16 0.05 -0.13 -0.04 1.68 1.72 2kcmA9 LYS 35 HE2 0.08 -0.04 -0.05 -0.04 2.99 2.94 2kcmA9 LYS 35 HE3 0.16 -0.02 -0.26 -0.04 2.99 2.83 2kcmA9 LYS 36 H 0.05 0.03 -0.64 -0.55 8.42 7.30 2kcmA9 LYS 36 HA 0.05 0.14 0.54 -0.75 4.32 4.30 2kcmA9 LYS 36 HB2 0.03 0.02 -0.04 -0.04 1.87 1.84 2kcmA9 LYS 36 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 2kcmA9 LYS 36 HG2 0.03 -0.11 -0.02 -0.04 1.46 1.32 2kcmA9 LYS 36 HG3 0.03 0.06 -0.00 -0.04 1.46 1.50 2kcmA9 LYS 36 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2kcmA9 LYS 36 HD3 0.03 -0.00 -0.14 -0.04 1.68 1.53 2kcmA9 LYS 36 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2kcmA9 LYS 36 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2kcmA9 ASP 37 H 0.05 0.50 -0.33 -0.55 8.40 8.07 2kcmA9 ASP 37 HA 0.03 0.12 0.44 -0.75 4.63 4.46 2kcmA9 ASP 37 HB2 0.02 0.16 0.09 -0.04 2.71 2.93 2kcmA9 ASP 37 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 2kcmA9 GLU 38 H 0.09 0.23 -0.74 -0.55 8.60 7.63 2kcmA9 GLU 38 HA 0.06 0.05 0.31 -0.75 4.29 3.95 2kcmA9 GLU 38 HB2 0.34 0.05 0.11 -0.04 2.09 2.54 2kcmA9 GLU 38 HB3 0.15 0.01 0.08 -0.04 1.99 2.19 2kcmA9 GLU 38 HG2 0.21 0.02 -0.27 -0.04 2.34 2.26 2kcmA9 GLU 38 HG3 0.43 -0.03 -0.00 -0.04 2.34 2.69 2kcmA9 GLY 39 H 0.06 0.23 -0.24 -0.55 8.43 7.94 2kcmA9 GLY 39 HA2 0.05 0.10 0.48 -0.51 4.01 4.13 2kcmA9 GLY 39 HA3 0.04 0.01 0.29 -0.51 4.01 3.84 2kcmA9 LYS 40 H 0.02 0.21 -0.89 -0.55 8.42 7.22 2kcmA9 LYS 40 HA 0.03 0.11 0.67 -0.75 4.32 4.37 2kcmA9 LYS 40 HB2 0.02 -0.09 0.05 -0.04 1.87 1.81 2kcmA9 LYS 40 HB3 0.01 0.06 0.07 -0.04 1.79 1.88 2kcmA9 LYS 40 HG2 0.02 0.06 0.13 -0.04 1.46 1.64 2kcmA9 LYS 40 HG3 0.03 -0.02 0.08 -0.04 1.46 1.51 2kcmA9 LYS 40 HD2 0.01 -0.06 0.02 -0.04 1.69 1.63 2kcmA9 LYS 40 HD3 0.02 0.05 0.03 -0.04 1.68 1.73 2kcmA9 LYS 40 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 2kcmA9 LYS 40 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2kcmA9 LEU 41 H -0.02 0.22 -0.37 -0.55 8.37 7.66 2kcmA9 LEU 41 HA -0.08 0.00 0.42 -0.75 4.35 3.94 2kcmA9 LEU 41 HB2 -0.10 0.15 0.08 -0.04 1.64 1.72 2kcmA9 LEU 41 HB3 -0.27 -0.07 -0.09 -0.04 1.64 1.17 2kcmA9 LEU 41 HG -0.14 0.12 -0.03 -0.04 1.64 1.55 2kcmA9 LEU 41 HD13 -0.48 0.00 -0.03 -0.04 0.93 0.38 2kcmA9 LEU 41 HD23 -0.34 -0.02 -0.10 -0.04 0.89 0.39 2kcmA9 VAL 42 H -0.05 0.14 0.12 -0.55 8.24 7.90 2kcmA9 VAL 42 HA 0.02 0.15 0.84 -0.75 4.13 4.39 2kcmA9 VAL 42 HB 0.07 0.13 -0.14 -0.04 2.12 2.14 2kcmA9 VAL 42 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.92 2kcmA9 VAL 42 HG23 0.11 -0.05 -0.19 -0.04 0.95 0.78 2kcmA9 LYS 43 H 0.04 0.19 0.10 -0.55 8.42 8.20 2kcmA9 LYS 43 HA 0.05 0.12 0.73 -0.75 4.32 4.47 2kcmA9 LYS 43 HB2 0.08 0.00 -0.01 -0.04 1.87 1.91 2kcmA9 LYS 43 HB3 0.06 0.01 0.10 -0.04 1.79 1.92 2kcmA9 LYS 43 HG2 0.06 0.08 -0.24 -0.04 1.46 1.32 2kcmA9 LYS 43 HG3 0.08 -0.05 -0.05 -0.04 1.46 1.40 2kcmA9 LYS 43 HD2 0.08 -0.01 0.01 -0.04 1.69 1.73 2kcmA9 LYS 43 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 2kcmA9 LYS 43 HE2 0.06 -0.12 0.06 -0.04 2.99 2.96 2kcmA9 LYS 43 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 2kcmA9 GLY 44 H 0.04 0.31 0.14 -0.55 8.43 8.38 2kcmA9 GLY 44 HA2 0.03 0.10 0.38 -0.51 4.01 4.01 2kcmA9 GLY 44 HA3 0.04 0.07 0.56 -0.51 4.01 4.17 2kcmA9 SER 45 H 0.04 0.03 -0.75 -0.55 8.46 7.24 2kcmA9 SER 45 HA 0.02 0.15 0.67 -0.75 4.49 4.58 2kcmA9 SER 45 HB2 0.05 0.01 -0.13 -0.04 3.95 3.85 2kcmA9 SER 45 HB3 0.04 0.07 -0.14 -0.04 3.93 3.86 2kcmA9 MET 46 H 0.01 0.08 0.14 -0.55 8.47 8.15 2kcmA9 MET 46 HA -0.02 0.11 0.77 -0.75 4.52 4.62 2kcmA9 MET 46 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.16 2kcmA9 MET 46 HB3 -0.12 0.08 0.11 -0.04 2.03 2.06 2kcmA9 MET 46 HG2 -0.03 0.08 0.02 -0.04 2.63 2.66 2kcmA9 MET 46 HG3 -0.01 -0.06 0.04 -0.04 2.56 2.49 2kcmA9 MET 46 HE3 -0.06 0.01 0.01 -0.04 2.10 2.02 2kcmA9 VAL 47 H -0.06 0.44 0.28 -0.55 8.24 8.35 2kcmA9 VAL 47 HA 0.02 0.13 0.88 -0.75 4.13 4.41 2kcmA9 VAL 47 HB 0.06 0.10 0.03 -0.04 2.12 2.28 2kcmA9 VAL 47 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 2kcmA9 VAL 47 HG23 0.12 -0.03 -0.24 -0.04 0.95 0.76 2kcmA9 HIS 48 H 0.14 0.53 0.32 -0.55 8.41 8.85 2kcmA9 HIS 48 HA -0.14 0.26 1.06 -0.75 4.63 5.05 2kcmA9 HIS 48 HB2 -0.02 -0.07 0.11 -0.04 3.26 3.24 2kcmA9 HIS 48 HB3 -0.08 0.06 0.03 -0.04 3.20 3.16 2kcmA9 HIS 48 HD2 -0.10 0.05 -0.05 -0.04 6.97 6.83 2kcmA9 HIS 48 HE1 -0.02 -0.01 -0.12 -0.04 7.75 7.55 2kcmA9 PHE 49 H -0.50 0.68 0.30 -0.55 8.34 8.26 2kcmA9 PHE 49 HA -0.03 0.16 0.65 -0.75 4.62 4.65 2kcmA9 PHE 49 HB2 -0.12 0.00 -0.05 -0.04 3.15 2.95 2kcmA9 PHE 49 HB3 -0.08 -0.04 -0.26 -0.04 3.06 2.64 2kcmA9 PHE 49 HD2 -0.25 0.06 -0.53 -0.04 7.28 6.52 2kcmA9 PHE 49 HE2 -0.74 -0.06 -0.30 -0.04 7.38 6.24 2kcmA9 PHE 49 HZ -0.12 -0.08 -0.21 -0.04 7.32 6.87 2kcmA9 ASP 50 H 0.11 0.34 0.18 -0.55 8.40 8.48 2kcmA9 ASP 50 HA -0.09 0.18 0.89 -0.75 4.63 4.85 2kcmA9 ASP 50 HB2 0.03 0.08 0.16 -0.04 2.71 2.93 2kcmA9 ASP 50 HB3 0.01 0.06 0.08 -0.04 2.70 2.80 2kcmA9 PRO 51 HA 0.08 0.10 0.47 -0.51 4.44 4.58 2kcmA9 PRO 51 HB2 0.09 0.05 -0.02 -0.04 2.28 2.36 2kcmA9 PRO 51 HB3 0.10 0.03 0.11 -0.04 2.02 2.21 2kcmA9 PRO 51 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 2kcmA9 PRO 51 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2kcmA9 PRO 51 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 2kcmA9 PRO 51 HD3 -0.08 0.27 0.25 -0.04 3.65 4.06 2kcmA9 THR 52 H 0.16 0.17 0.20 -0.55 8.28 8.26 2kcmA9 THR 52 HA 0.05 0.21 0.85 -0.75 4.39 4.75 2kcmA9 THR 52 HB 0.05 -0.07 -0.02 -0.04 4.32 4.24 2kcmA9 THR 52 HG23 0.07 0.01 -0.38 -0.04 1.22 0.88 2kcmA9 PRO 53 HA 0.04 0.07 0.29 -0.51 4.44 4.33 2kcmA9 PRO 53 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 2kcmA9 PRO 53 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2kcmA9 PRO 53 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2kcmA9 PRO 53 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 2kcmA9 PRO 53 HD2 0.03 0.07 0.16 -0.04 3.68 3.90 2kcmA9 PRO 53 HD3 0.03 0.21 0.17 -0.04 3.65 4.02 2kcmA9 THR 54 H 0.03 0.05 -0.22 -0.55 8.28 7.59 2kcmA9 THR 54 HA 0.02 0.02 0.29 -0.75 4.39 3.96 2kcmA9 THR 54 HB 0.01 0.02 -0.00 -0.04 4.32 4.31 2kcmA9 THR 54 HG23 0.06 -0.00 -0.18 -0.04 1.22 1.05 2kcmA9 PRO 55 HA 0.04 0.14 0.56 -0.51 4.44 4.68 2kcmA9 PRO 55 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 2kcmA9 PRO 55 HB3 0.03 0.07 0.17 -0.04 2.02 2.24 2kcmA9 PRO 55 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 2kcmA9 PRO 55 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2kcmA9 PRO 55 HD2 0.02 -0.01 0.19 -0.04 3.68 3.84 2kcmA9 PRO 55 HD3 0.02 0.20 0.06 -0.04 3.65 3.89 2kcmA9 LYS 56 H 0.02 0.11 -0.27 -0.55 8.42 7.73 2kcmA9 LYS 56 HA 0.02 0.18 0.89 -0.75 4.32 4.66 2kcmA9 LYS 56 HB2 0.01 0.00 -0.04 -0.04 1.87 1.80 2kcmA9 LYS 56 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 2kcmA9 LYS 56 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.40 2kcmA9 LYS 56 HG3 0.02 0.03 -0.14 -0.04 1.46 1.33 2kcmA9 LYS 56 HD2 0.01 0.07 0.06 -0.04 1.69 1.78 2kcmA9 LYS 56 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2kcmA9 LYS 56 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 2kcmA9 LYS 56 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2kcmA9 GLY 57 H 0.04 0.24 -0.06 -0.55 8.43 8.10 2kcmA9 GLY 57 HA2 0.11 -0.02 0.32 -0.51 4.01 3.91 2kcmA9 GLY 57 HA3 0.03 0.16 0.73 -0.51 4.01 4.42 2kcmA9 LEU 58 H 0.06 0.09 -0.26 -0.55 8.37 7.71 2kcmA9 LEU 58 HA 0.12 0.10 0.39 -0.75 4.35 4.21 2kcmA9 LEU 58 HB2 -0.04 0.12 0.05 -0.04 1.64 1.73 2kcmA9 LEU 58 HB3 -0.29 0.05 0.16 -0.04 1.64 1.52 2kcmA9 LEU 58 HG -0.02 -0.27 -0.28 -0.04 1.64 1.03 2kcmA9 LEU 58 HD13 -0.27 -0.03 0.01 -0.04 0.93 0.60 2kcmA9 LEU 58 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 2kcmA9 ALA 59 H 0.32 0.26 0.21 -0.55 8.40 8.64 2kcmA9 ALA 59 HA 0.23 -0.00 0.62 -0.75 4.34 4.44 2kcmA9 ALA 59 HB3 0.07 0.02 -0.11 -0.04 1.41 1.35 2kcmA9 ALA 60 H 0.08 0.26 0.16 -0.55 8.40 8.36 2kcmA9 ALA 60 HA -0.01 0.32 0.90 -0.75 4.34 4.80 2kcmA9 ALA 60 HB3 -0.22 0.02 -0.09 -0.04 1.41 1.08 2kcmA9 LYS 61 H 0.05 0.49 0.15 -0.55 8.42 8.56 2kcmA9 LYS 61 HA 0.03 0.13 0.88 -0.75 4.32 4.61 2kcmA9 LYS 61 HB2 0.03 0.09 -0.02 -0.04 1.87 1.94 2kcmA9 LYS 61 HB3 0.02 -0.02 0.02 -0.04 1.79 1.78 2kcmA9 LYS 61 HG2 0.02 0.03 -0.09 -0.04 1.46 1.39 2kcmA9 LYS 61 HG3 0.03 -0.07 -0.50 -0.04 1.46 0.88 2kcmA9 LYS 61 HD2 0.02 0.04 -0.08 -0.04 1.69 1.64 2kcmA9 LYS 61 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 2kcmA9 LYS 61 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.80 2kcmA9 LYS 61 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2kcmA9 ALA 62 H 0.03 0.22 0.18 -0.55 8.40 8.28 2kcmA9 ALA 62 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2kcmA9 ALA 62 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 2kcmA9 ILE 63 H 0.03 0.13 -0.06 -0.55 8.25 7.79 2kcmA9 ILE 63 HA 0.10 0.16 0.60 -0.75 4.18 4.28 2kcmA9 ILE 63 HB -0.01 -0.08 -0.00 -0.04 1.89 1.75 2kcmA9 ILE 63 HG12 0.01 0.04 -0.18 -0.04 1.49 1.32 2kcmA9 ILE 63 HG13 0.02 -0.07 -0.37 -0.04 1.21 0.75 2kcmA9 ILE 63 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.70 2kcmA9 ILE 63 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.64 2kcmA9 SER 64 H 0.10 0.97 0.47 -0.55 8.46 9.45 2kcmA9 SER 64 HA 0.02 0.08 0.86 -0.75 4.49 4.70 2kcmA9 SER 64 HB2 0.06 0.05 0.07 -0.04 3.95 4.08 2kcmA9 SER 64 HB3 0.01 -0.07 0.00 -0.04 3.93 3.84 2kcmA9 LEU 65 H 0.03 0.16 0.03 -0.55 8.37 8.05 2kcmA9 LEU 65 HA 0.08 0.13 0.93 -0.75 4.35 4.73 2kcmA9 LEU 65 HB2 0.02 0.16 0.16 -0.04 1.64 1.95 2kcmA9 LEU 65 HB3 0.00 -0.00 0.03 -0.04 1.64 1.63 2kcmA9 LEU 65 HG -0.00 -0.10 -0.18 -0.04 1.64 1.32 2kcmA9 LEU 65 HD13 0.01 -0.00 0.08 -0.04 0.93 0.98 2kcmA9 LEU 65 HD23 -0.03 0.04 -0.23 -0.04 0.89 0.62 2kcmA9 PRO 66 HA 0.00 0.11 0.48 -0.51 4.44 4.52 2kcmA9 PRO 66 HB2 -0.04 0.02 0.06 -0.04 2.28 2.28 2kcmA9 PRO 66 HB3 -0.08 0.00 0.05 -0.04 2.02 1.95 2kcmA9 PRO 66 HG2 0.12 0.05 -0.08 -0.04 2.03 2.08 2kcmA9 PRO 66 HG3 -0.35 0.04 -0.03 -0.04 2.03 1.64 2kcmA9 PRO 66 HD2 0.27 0.16 0.15 -0.04 3.68 4.21 2kcmA9 PRO 66 HD3 0.16 0.10 -0.21 -0.04 3.65 3.66 2kcmA9 LEU 67 H 0.07 0.07 -0.41 -0.55 8.37 7.55 2kcmA9 LEU 67 HA 0.03 0.08 0.79 -0.75 4.35 4.50 2kcmA9 LEU 67 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 2kcmA9 LEU 67 HB3 0.05 0.02 -0.07 -0.04 1.64 1.60 2kcmA9 LEU 67 HG 0.04 0.01 0.00 -0.04 1.64 1.65 2kcmA9 LEU 67 HD13 0.12 0.01 -0.25 -0.04 0.93 0.77 2kcmA9 LEU 67 HD23 0.03 0.06 0.05 -0.04 0.89 0.99 2kcmA9 GLU 68 H 0.03 0.11 0.13 -0.55 8.60 8.32 2kcmA9 GLU 68 HA 0.08 0.18 0.69 -0.75 4.29 4.47 2kcmA9 GLU 68 HB2 0.07 0.05 0.03 -0.04 2.09 2.20 2kcmA9 GLU 68 HB3 0.04 0.02 0.01 -0.04 1.99 2.01 2kcmA9 GLU 68 HG2 0.01 -0.05 0.12 -0.04 2.34 2.38 2kcmA9 GLU 68 HG3 0.03 0.01 -0.19 -0.04 2.34 2.14 2kcmA9 HIS 69 H 0.18 0.15 0.13 -0.55 8.41 8.33 2kcmA9 HIS 69 HA 0.08 0.02 0.45 -0.75 4.63 4.42 2kcmA9 HIS 69 HB2 0.06 0.07 0.10 -0.04 3.26 3.45 2kcmA9 HIS 69 HB3 0.08 -0.02 0.13 -0.04 3.20 3.35 2kcmA9 HIS 69 HD2 0.08 -0.07 -0.10 -0.04 6.97 6.84 2kcmA9 HIS 69 HE1 0.08 -0.02 0.03 -0.04 7.75 7.80 2kcmA9 HIS 70 H -0.36 0.13 0.07 -0.55 8.41 7.70 2kcmA9 HIS 70 HA -0.10 0.14 0.58 -0.75 4.63 4.49 2kcmA9 HIS 70 HB2 -0.10 0.13 -0.25 -0.04 3.26 3.00 2kcmA9 HIS 70 HB3 -0.13 -0.01 0.12 -0.04 3.20 3.14 2kcmA9 HIS 70 HD2 -0.15 0.08 0.03 -0.04 6.97 6.88 2kcmA9 HIS 70 HE1 -0.31 0.03 0.04 -0.04 7.75 7.47 2kcmA9 HIS 71 H 0.02 0.11 0.10 -0.55 8.41 8.09 2kcmA9 HIS 71 HA -0.19 0.00 0.37 -0.75 4.63 4.06 2kcmA9 HIS 71 HB2 -0.10 -0.03 -0.02 -0.04 3.26 3.07 2kcmA9 HIS 71 HB3 -0.21 0.14 0.00 -0.04 3.20 3.09 2kcmA9 HIS 71 HD2 -0.26 -0.01 0.00 -0.04 6.97 6.65 2kcmA9 HIS 71 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.60 2kcmA9 HIS 72 H -0.68 0.04 0.01 -0.55 8.41 7.24 2kcmA9 HIS 72 HA -0.40 0.12 0.53 -0.75 4.63 4.13 2kcmA9 HIS 72 HB2 -0.50 0.01 0.05 -0.04 3.26 2.79 2kcmA9 HIS 72 HB3 -0.86 -0.03 -0.02 -0.04 3.20 2.25 2kcmA9 HIS 72 HD2 -0.43 0.17 -0.56 -0.04 6.97 6.10 2kcmA9 HIS 72 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 2kcmA9 HIS 73 H -0.06 0.15 0.17 -0.55 8.41 8.12 2kcmA9 HIS 73 HA -0.14 0.11 0.41 -0.75 4.63 4.26 2kcmA9 HIS 73 HB2 0.11 -0.06 0.13 -0.04 3.26 3.40 2kcmA9 HIS 73 HB3 0.04 0.01 0.01 -0.04 3.20 3.22 2kcmA9 HIS 73 HD2 0.07 -0.02 0.09 -0.04 6.97 7.07 2kcmA9 HIS 73 HE1 0.11 -0.01 0.01 -0.04 7.75 7.82 2kcmA9 HIS 74 H -0.01 0.04 -0.15 -0.55 8.41 7.74 2kcmA9 HIS 74 HA 0.02 0.19 0.41 -0.75 4.63 4.50 2kcmA9 HIS 74 HB2 0.01 0.03 0.04 -0.04 3.26 3.30 2kcmA9 HIS 74 HB3 0.01 0.02 0.01 -0.04 3.20 3.19 2kcmA9 HIS 74 HD2 -0.00 0.03 -0.00 -0.04 6.97 6.95 2kcmA9 HIS 74 HE1 -0.19 0.03 0.02 -0.04 7.75 7.57