============================================================================= 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 -6.386 1.299 -0.721 -99.200 -91.000 TYR 14 0.840 -5.055 -5.647 -6.384 -99.200 -91.000 PHE 16 1.000 -3.099 -3.418 -10.239 -99.200 -91.000 TYR 25 0.840 7.138 -4.663 -3.973 -99.200 -91.000 PHE 26 1.000 -0.555 -8.406 -6.987 -99.200 -91.000 HIS 28 0.900 -6.568 -8.589 1.060 -99.200 -91.000 PHE 29 1.000 -9.229 -3.929 3.644 -99.200 -91.000 HIS 48 0.900 8.909 4.813 3.741 -99.200 -91.000 PHE 49 1.000 7.019 -1.849 -0.535 -99.200 -91.000 HIS 69 0.900 3.650 14.722 13.551 -99.200 -91.000 HIS 70 0.900 0.319 18.866 7.576 -99.200 -91.000 HIS 71 0.900 -2.552 16.081 14.476 -99.200 -91.000 HIS 72 0.900 -2.777 24.025 15.638 -99.200 -91.000 HIS 73 0.900 -10.045 21.689 16.533 -99.200 -91.000 HIS 74 0.900 -6.264 24.454 22.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kcmA2 MET 1 HA -0.12 -0.01 0.26 -0.75 4.52 3.89 2kcmA2 MET 1 HB2 -0.07 -0.08 0.09 -0.04 2.15 2.05 2kcmA2 MET 1 HB3 -0.06 0.00 -0.01 -0.04 2.03 1.92 2kcmA2 MET 1 HG2 -0.04 0.01 0.07 -0.04 2.63 2.63 2kcmA2 MET 1 HG3 -0.03 -0.02 0.07 -0.04 2.56 2.54 2kcmA2 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 2kcmA2 LYS 2 H -0.21 0.19 0.21 -0.55 8.42 8.06 2kcmA2 LYS 2 HA -0.84 0.04 0.57 -0.75 4.32 3.35 2kcmA2 LYS 2 HB2 -0.57 0.13 0.38 -0.04 1.87 1.77 2kcmA2 LYS 2 HB3 -0.50 0.13 0.01 -0.04 1.79 1.39 2kcmA2 LYS 2 HG2 -0.16 -0.09 -0.15 -0.04 1.46 1.02 2kcmA2 LYS 2 HG3 -0.16 -0.01 -0.17 -0.04 1.46 1.07 2kcmA2 LYS 2 HD2 -0.29 0.02 -0.02 -0.04 1.69 1.37 2kcmA2 LYS 2 HD3 -0.12 0.02 -0.08 -0.04 1.68 1.46 2kcmA2 LYS 2 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2kcmA2 LYS 2 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2kcmA2 GLY 3 H -0.17 0.52 0.35 -0.55 8.43 8.59 2kcmA2 GLY 3 HA2 0.07 0.02 0.46 -0.51 4.01 4.05 2kcmA2 GLY 3 HA3 0.28 0.04 0.40 -0.51 4.01 4.22 2kcmA2 LYS 4 H 0.10 0.74 0.29 -0.55 8.42 9.00 2kcmA2 LYS 4 HA 0.03 0.14 0.99 -0.75 4.32 4.72 2kcmA2 LYS 4 HB2 0.02 -0.01 -0.15 -0.04 1.87 1.68 2kcmA2 LYS 4 HB3 0.03 -0.03 0.01 -0.04 1.79 1.76 2kcmA2 LYS 4 HG2 0.02 0.05 -0.35 -0.04 1.46 1.14 2kcmA2 LYS 4 HG3 0.01 0.04 -0.48 -0.04 1.46 0.99 2kcmA2 LYS 4 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.47 2kcmA2 LYS 4 HD3 0.01 -0.03 -0.16 -0.04 1.68 1.46 2kcmA2 LYS 4 HE2 0.00 -0.02 -0.13 -0.04 2.99 2.81 2kcmA2 LYS 4 HE3 0.01 -0.03 -0.42 -0.04 2.99 2.51 2kcmA2 VAL 5 H 0.02 0.47 0.21 -0.55 8.24 8.39 2kcmA2 VAL 5 HA 0.02 -0.02 0.75 -0.75 4.13 4.13 2kcmA2 VAL 5 HB -0.01 0.01 0.07 -0.04 2.12 2.14 2kcmA2 VAL 5 HG13 0.00 0.06 0.23 -0.04 0.97 1.22 2kcmA2 VAL 5 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 2kcmA2 VAL 6 H 0.03 0.15 0.35 -0.55 8.24 8.23 2kcmA2 VAL 6 HA 0.02 0.09 0.48 -0.75 4.13 3.97 2kcmA2 VAL 6 HB 0.01 0.01 0.03 -0.04 2.12 2.13 2kcmA2 VAL 6 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.79 2kcmA2 VAL 6 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 2kcmA2 SER 7 H 0.04 0.42 0.12 -0.55 8.46 8.49 2kcmA2 SER 7 HA 0.05 0.11 0.51 -0.75 4.49 4.40 2kcmA2 SER 7 HB2 0.03 0.18 -0.13 -0.04 3.95 3.98 2kcmA2 SER 7 HB3 0.08 -0.09 -0.04 -0.04 3.93 3.83 2kcmA2 TYR 8 H 0.06 0.22 -0.01 -0.55 8.29 8.01 2kcmA2 TYR 8 HA -0.11 0.06 0.53 -0.75 4.56 4.30 2kcmA2 TYR 8 HB2 -0.06 0.09 -0.23 -0.04 3.06 2.83 2kcmA2 TYR 8 HB3 -0.03 -0.02 -0.06 -0.04 2.98 2.83 2kcmA2 TYR 8 HD2 -0.06 -0.01 -0.18 -0.04 7.15 6.86 2kcmA2 TYR 8 HE2 -0.03 0.07 -0.23 -0.04 6.85 6.61 2kcmA2 LEU 9 H -0.29 0.38 0.01 -0.55 8.37 7.92 2kcmA2 LEU 9 HA -0.21 0.11 0.83 -0.75 4.35 4.32 2kcmA2 LEU 9 HB2 -0.13 0.27 0.25 -0.04 1.64 1.99 2kcmA2 LEU 9 HB3 -0.10 -0.18 0.08 -0.04 1.64 1.39 2kcmA2 LEU 9 HG -0.03 0.05 0.02 -0.04 1.64 1.64 2kcmA2 LEU 9 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 2kcmA2 LEU 9 HD23 -0.05 0.03 -0.24 -0.04 0.89 0.59 2kcmA2 ALA 10 H -0.27 0.27 0.16 -0.55 8.40 8.01 2kcmA2 ALA 10 HA -0.27 0.12 0.37 -0.75 4.34 3.81 2kcmA2 ALA 10 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 2kcmA2 ALA 11 H -0.08 0.07 -0.08 -0.55 8.40 7.76 2kcmA2 ALA 11 HA -0.02 0.12 0.40 -0.75 4.34 4.09 2kcmA2 ALA 11 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2kcmA2 LYS 12 H -0.06 0.03 -0.40 -0.55 8.42 7.44 2kcmA2 LYS 12 HA 0.02 0.17 0.64 -0.75 4.32 4.40 2kcmA2 LYS 12 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 2kcmA2 LYS 12 HB3 0.08 0.02 0.15 -0.04 1.79 2.00 2kcmA2 LYS 12 HG2 0.03 0.06 -0.04 -0.04 1.46 1.46 2kcmA2 LYS 12 HG3 0.00 -0.11 -0.06 -0.04 1.46 1.25 2kcmA2 LYS 12 HD2 0.08 0.03 0.01 -0.04 1.69 1.76 2kcmA2 LYS 12 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 2kcmA2 LYS 12 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.89 2kcmA2 LYS 12 HE3 0.02 0.08 0.03 -0.04 2.99 3.07 2kcmA2 LYS 13 H -0.02 0.13 -0.76 -0.55 8.42 7.21 2kcmA2 LYS 13 HA 0.21 -0.03 0.32 -0.75 4.32 4.06 2kcmA2 LYS 13 HB2 0.03 0.10 -0.24 -0.04 1.87 1.71 2kcmA2 LYS 13 HB3 0.03 -0.15 0.21 -0.04 1.79 1.83 2kcmA2 LYS 13 HG2 0.02 -0.04 0.08 -0.04 1.46 1.49 2kcmA2 LYS 13 HG3 -0.04 0.16 -0.09 -0.04 1.46 1.45 2kcmA2 LYS 13 HD2 -0.22 0.01 -0.04 -0.04 1.69 1.41 2kcmA2 LYS 13 HD3 -0.85 -0.10 0.03 -0.04 1.68 0.72 2kcmA2 LYS 13 HE2 -0.30 -0.05 0.01 -0.04 2.99 2.61 2kcmA2 LYS 13 HE3 -0.32 -0.03 0.02 -0.04 2.99 2.62 2kcmA2 TYR 14 H 0.04 0.04 -0.92 -0.55 8.29 6.89 2kcmA2 TYR 14 HA 0.09 0.29 0.81 -0.75 4.56 5.00 2kcmA2 TYR 14 HB2 0.11 0.03 0.00 -0.04 3.06 3.16 2kcmA2 TYR 14 HB3 -0.01 0.02 0.02 -0.04 2.98 2.96 2kcmA2 TYR 14 HD2 -0.04 0.10 0.06 -0.04 7.15 7.24 2kcmA2 TYR 14 HE2 -0.42 -0.15 0.07 -0.04 6.85 6.31 2kcmA2 GLY 15 H -1.20 0.26 0.22 -0.55 8.43 7.16 2kcmA2 GLY 15 HA2 -0.65 0.07 0.48 -0.51 4.01 3.39 2kcmA2 GLY 15 HA3 -0.33 0.04 0.34 -0.51 4.01 3.55 2kcmA2 PHE 16 H -0.12 0.38 0.23 -0.55 8.34 8.28 2kcmA2 PHE 16 HA -0.32 0.19 0.87 -0.75 4.62 4.60 2kcmA2 PHE 16 HB2 -0.15 -0.06 0.01 -0.04 3.15 2.91 2kcmA2 PHE 16 HB3 -0.16 0.04 0.04 -0.04 3.06 2.94 2kcmA2 PHE 16 HD2 -0.24 -0.05 -0.08 -0.04 7.28 6.87 2kcmA2 PHE 16 HE2 -0.05 -0.00 -0.06 -0.04 7.38 7.22 2kcmA2 PHE 16 HZ 0.14 -0.00 -0.05 -0.04 7.32 7.37 2kcmA2 ILE 17 H 0.02 0.24 0.25 -0.55 8.25 8.21 2kcmA2 ILE 17 HA 0.03 -0.09 1.03 -0.75 4.18 4.40 2kcmA2 ILE 17 HB 0.02 0.05 0.06 -0.04 1.89 1.98 2kcmA2 ILE 17 HG12 -0.02 -0.04 -0.09 -0.04 1.49 1.29 2kcmA2 ILE 17 HG13 -0.05 -0.07 -0.59 -0.04 1.21 0.45 2kcmA2 ILE 17 HG23 0.05 0.03 -0.34 -0.04 0.93 0.62 2kcmA2 ILE 17 HD13 -0.12 0.02 -0.30 -0.04 0.88 0.44 2kcmA2 GLN 18 H 0.06 0.72 0.34 -0.55 8.47 9.04 2kcmA2 GLN 18 HA 0.05 0.11 0.83 -0.75 4.36 4.60 2kcmA2 GLN 18 HB2 0.03 -0.05 0.00 -0.04 2.15 2.08 2kcmA2 GLN 18 HB3 0.04 0.01 0.18 -0.04 2.02 2.22 2kcmA2 GLN 18 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.33 2kcmA2 GLN 18 HG3 0.05 0.19 -0.19 -0.04 2.39 2.39 2kcmA2 GLN 18 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2kcmA2 GLN 18 HE22 -0.00 0.06 -0.02 -0.04 7.69 7.69 2kcmA2 GLY 19 H 0.10 0.22 -0.17 -0.55 8.43 8.04 2kcmA2 GLY 19 HA2 0.35 0.11 0.62 -0.51 4.01 4.58 2kcmA2 GLY 19 HA3 0.36 0.15 0.38 -0.51 4.01 4.39 2kcmA2 ASP 20 H 0.16 0.42 0.33 -0.55 8.40 8.76 2kcmA2 ASP 20 HA 0.05 0.11 0.45 -0.75 4.63 4.48 2kcmA2 ASP 20 HB2 0.04 0.02 0.19 -0.04 2.71 2.92 2kcmA2 ASP 20 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 2kcmA2 ASP 21 H 0.11 0.09 -0.09 -0.55 8.40 7.97 2kcmA2 ASP 21 HA 0.04 0.19 0.58 -0.75 4.63 4.68 2kcmA2 ASP 21 HB2 0.06 0.03 0.09 -0.04 2.71 2.85 2kcmA2 ASP 21 HB3 0.09 -0.05 0.04 -0.04 2.70 2.74 2kcmA2 GLY 22 H 0.07 0.31 -0.94 -0.55 8.43 7.32 2kcmA2 GLY 22 HA2 0.03 0.07 0.21 -0.51 4.01 3.81 2kcmA2 GLY 22 HA3 0.02 0.13 0.52 -0.51 4.01 4.16 2kcmA2 GLU 23 H 0.06 -0.08 -0.39 -0.55 8.60 7.64 2kcmA2 GLU 23 HA -0.09 0.12 0.64 -0.75 4.29 4.20 2kcmA2 GLU 23 HB2 0.05 -0.10 0.08 -0.04 2.09 2.08 2kcmA2 GLU 23 HB3 -0.27 0.10 -0.02 -0.04 1.99 1.76 2kcmA2 GLU 23 HG2 0.03 0.02 -0.22 -0.04 2.34 2.12 2kcmA2 GLU 23 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33 2kcmA2 SER 24 H -0.13 0.16 0.20 -0.55 8.46 8.13 2kcmA2 SER 24 HA -0.07 0.19 0.58 -0.75 4.49 4.43 2kcmA2 SER 24 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 2kcmA2 SER 24 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 2kcmA2 TYR 25 H 0.00 0.25 0.14 -0.55 8.29 8.13 2kcmA2 TYR 25 HA 0.10 0.11 0.60 -0.75 4.56 4.62 2kcmA2 TYR 25 HB2 -0.37 -0.08 -0.16 -0.04 3.06 2.41 2kcmA2 TYR 25 HB3 -0.33 0.03 -0.34 -0.04 2.98 2.30 2kcmA2 TYR 25 HD2 -0.06 -0.04 -0.24 -0.04 7.15 6.77 2kcmA2 TYR 25 HE2 0.20 -0.10 -0.02 -0.04 6.85 6.89 2kcmA2 PHE 26 H 0.52 0.21 -0.14 -0.55 8.34 8.38 2kcmA2 PHE 26 HA 0.15 0.09 0.54 -0.75 4.62 4.65 2kcmA2 PHE 26 HB2 0.07 0.06 0.21 -0.04 3.15 3.44 2kcmA2 PHE 26 HB3 0.13 -0.03 -0.02 -0.04 3.06 3.09 2kcmA2 PHE 26 HD2 -0.10 -0.10 -0.01 -0.04 7.28 7.03 2kcmA2 PHE 26 HE2 -0.04 -0.06 0.03 -0.04 7.38 7.27 2kcmA2 PHE 26 HZ 0.10 -0.07 0.03 -0.04 7.32 7.34 2kcmA2 LEU 27 H 0.18 0.20 0.12 -0.55 8.37 8.32 2kcmA2 LEU 27 HA 0.10 0.14 0.84 -0.75 4.35 4.68 2kcmA2 LEU 27 HB2 -0.02 0.04 -0.16 -0.04 1.64 1.45 2kcmA2 LEU 27 HB3 0.08 -0.08 0.02 -0.04 1.64 1.63 2kcmA2 LEU 27 HG -0.06 0.03 -0.09 -0.04 1.64 1.48 2kcmA2 LEU 27 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.51 2kcmA2 LEU 27 HD23 -0.01 0.01 -0.35 -0.04 0.89 0.51 2kcmA2 HIS 28 H 0.19 0.23 0.13 -0.55 8.41 8.42 2kcmA2 HIS 28 HA 0.31 0.39 0.85 -0.75 4.63 5.43 2kcmA2 HIS 28 HB2 0.19 0.10 -0.15 -0.04 3.26 3.35 2kcmA2 HIS 28 HB3 0.14 -0.04 -0.03 -0.04 3.20 3.22 2kcmA2 HIS 28 HD2 0.16 0.21 0.13 -0.04 6.97 7.42 2kcmA2 HIS 28 HE1 0.07 0.07 0.06 -0.04 7.75 7.89 2kcmA2 PHE 29 H -0.87 0.28 0.20 -0.55 8.34 7.39 2kcmA2 PHE 29 HA -0.11 0.10 0.43 -0.75 4.62 4.29 2kcmA2 PHE 29 HB2 -0.52 -0.01 0.18 -0.04 3.15 2.76 2kcmA2 PHE 29 HB3 -0.11 0.04 0.00 -0.04 3.06 2.95 2kcmA2 PHE 29 HD2 -0.19 -0.01 0.09 -0.04 7.28 7.13 2kcmA2 PHE 29 HE2 0.01 0.01 0.04 -0.04 7.38 7.40 2kcmA2 PHE 29 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 2kcmA2 SER 30 H 0.54 0.08 -0.10 -0.55 8.46 8.44 2kcmA2 SER 30 HA 0.16 0.11 0.35 -0.75 4.49 4.36 2kcmA2 SER 30 HB2 0.29 -0.01 0.08 -0.04 3.95 4.27 2kcmA2 SER 30 HB3 0.29 -0.01 -0.03 -0.04 3.93 4.14 2kcmA2 GLU 31 H 0.16 0.14 -0.84 -0.55 8.60 7.53 2kcmA2 GLU 31 HA 0.07 0.12 0.65 -0.75 4.29 4.37 2kcmA2 GLU 31 HB2 0.08 0.02 0.11 -0.04 2.09 2.27 2kcmA2 GLU 31 HB3 0.05 0.05 0.13 -0.04 1.99 2.18 2kcmA2 GLU 31 HG2 0.08 0.10 0.04 -0.04 2.34 2.52 2kcmA2 GLU 31 HG3 0.15 -0.17 -0.11 -0.04 2.34 2.17 2kcmA2 LEU 32 H 0.02 0.46 -0.30 -0.55 8.37 8.00 2kcmA2 LEU 32 HA -0.04 0.01 0.66 -0.75 4.35 4.22 2kcmA2 LEU 32 HB2 -0.09 0.10 0.08 -0.04 1.64 1.68 2kcmA2 LEU 32 HB3 -0.11 0.00 -0.11 -0.04 1.64 1.38 2kcmA2 LEU 32 HG -0.15 0.17 0.04 -0.04 1.64 1.65 2kcmA2 LEU 32 HD13 -0.52 -0.02 -0.09 -0.04 0.93 0.26 2kcmA2 LEU 32 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 2kcmA2 LEU 33 H -0.01 0.19 0.18 -0.55 8.37 8.19 2kcmA2 LEU 33 HA 0.01 0.11 0.39 -0.75 4.35 4.11 2kcmA2 LEU 33 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.71 2kcmA2 LEU 33 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2kcmA2 LEU 33 HG 0.01 -0.01 0.12 -0.04 1.64 1.72 2kcmA2 LEU 33 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2kcmA2 LEU 33 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2kcmA2 ASP 34 H -0.02 0.11 -0.10 -0.55 8.40 7.84 2kcmA2 ASP 34 HA 0.00 0.21 0.86 -0.75 4.63 4.95 2kcmA2 ASP 34 HB2 -0.00 0.12 -0.07 -0.04 2.71 2.72 2kcmA2 ASP 34 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 2kcmA2 LYS 35 H 0.01 0.25 0.11 -0.55 8.42 8.24 2kcmA2 LYS 35 HA -0.03 0.14 0.40 -0.75 4.32 4.07 2kcmA2 LYS 35 HB2 0.04 -0.03 0.09 -0.04 1.87 1.94 2kcmA2 LYS 35 HB3 0.10 0.04 0.04 -0.04 1.79 1.93 2kcmA2 LYS 35 HG2 0.05 0.01 0.06 -0.04 1.46 1.54 2kcmA2 LYS 35 HG3 0.07 0.03 0.04 -0.04 1.46 1.56 2kcmA2 LYS 35 HD2 0.25 -0.02 0.02 -0.04 1.69 1.90 2kcmA2 LYS 35 HD3 0.12 0.03 -0.03 -0.04 1.68 1.76 2kcmA2 LYS 35 HE2 0.09 0.10 -0.05 -0.04 2.99 3.09 2kcmA2 LYS 35 HE3 0.10 -0.02 -0.02 -0.04 2.99 3.02 2kcmA2 LYS 36 H 0.00 0.09 -0.16 -0.55 8.42 7.80 2kcmA2 LYS 36 HA 0.01 0.11 0.39 -0.75 4.32 4.07 2kcmA2 LYS 36 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 2kcmA2 LYS 36 HB3 0.00 0.06 -0.02 -0.04 1.79 1.80 2kcmA2 LYS 36 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 2kcmA2 LYS 36 HG3 0.01 -0.07 0.05 -0.04 1.46 1.42 2kcmA2 LYS 36 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2kcmA2 LYS 36 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 2kcmA2 LYS 36 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2kcmA2 LYS 36 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2kcmA2 ASP 37 H -0.03 0.12 -0.47 -0.55 8.40 7.48 2kcmA2 ASP 37 HA -0.03 0.06 0.32 -0.75 4.63 4.22 2kcmA2 ASP 37 HB2 -0.06 0.21 0.05 -0.04 2.71 2.88 2kcmA2 ASP 37 HB3 -0.05 0.02 0.03 -0.04 2.70 2.65 2kcmA2 GLU 38 H -0.08 0.36 -0.92 -0.55 8.60 7.41 2kcmA2 GLU 38 HA -0.22 0.04 0.37 -0.75 4.29 3.72 2kcmA2 GLU 38 HB2 -0.32 -0.02 0.13 -0.04 2.09 1.84 2kcmA2 GLU 38 HB3 -0.08 0.06 0.11 -0.04 1.99 2.04 2kcmA2 GLU 38 HG2 -0.33 -0.03 0.00 -0.04 2.34 1.94 2kcmA2 GLU 38 HG3 -0.77 -0.03 -0.01 -0.04 2.34 1.49 2kcmA2 GLY 39 H -0.02 0.37 -0.11 -0.55 8.43 8.12 2kcmA2 GLY 39 HA2 0.04 0.09 0.53 -0.51 4.01 4.16 2kcmA2 GLY 39 HA3 0.02 0.00 0.31 -0.51 4.01 3.83 2kcmA2 LYS 40 H -0.03 0.15 -0.66 -0.55 8.42 7.33 2kcmA2 LYS 40 HA 0.00 0.15 0.66 -0.75 4.32 4.37 2kcmA2 LYS 40 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 2kcmA2 LYS 40 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 2kcmA2 LYS 40 HG2 0.01 0.02 -0.06 -0.04 1.46 1.40 2kcmA2 LYS 40 HG3 -0.00 0.01 -0.15 -0.04 1.46 1.28 2kcmA2 LYS 40 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 2kcmA2 LYS 40 HD3 -0.00 -0.06 -0.09 -0.04 1.68 1.49 2kcmA2 LYS 40 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2kcmA2 LYS 40 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2kcmA2 LEU 41 H -0.06 0.14 -0.54 -0.55 8.37 7.37 2kcmA2 LEU 41 HA -0.11 -0.02 0.34 -0.75 4.35 3.81 2kcmA2 LEU 41 HB2 -0.19 0.04 -0.04 -0.04 1.64 1.42 2kcmA2 LEU 41 HB3 -0.34 -0.07 -0.06 -0.04 1.64 1.13 2kcmA2 LEU 41 HG -0.20 0.14 0.14 -0.04 1.64 1.69 2kcmA2 LEU 41 HD13 -0.73 -0.01 -0.04 -0.04 0.93 0.11 2kcmA2 LEU 41 HD23 -0.22 -0.03 -0.10 -0.04 0.89 0.50 2kcmA2 VAL 42 H -0.08 0.12 0.09 -0.55 8.24 7.82 2kcmA2 VAL 42 HA -0.00 0.16 0.83 -0.75 4.13 4.37 2kcmA2 VAL 42 HB -0.01 0.09 -0.11 -0.04 2.12 2.05 2kcmA2 VAL 42 HG13 -0.01 -0.03 -0.01 -0.04 0.97 0.88 2kcmA2 VAL 42 HG23 -0.00 -0.01 -0.21 -0.04 0.95 0.68 2kcmA2 LYS 43 H 0.02 0.20 0.08 -0.55 8.42 8.17 2kcmA2 LYS 43 HA 0.03 0.09 0.70 -0.75 4.32 4.39 2kcmA2 LYS 43 HB2 0.08 0.01 -0.02 -0.04 1.87 1.90 2kcmA2 LYS 43 HB3 0.04 0.02 0.08 -0.04 1.79 1.89 2kcmA2 LYS 43 HG2 0.03 0.10 -0.23 -0.04 1.46 1.31 2kcmA2 LYS 43 HG3 0.06 -0.08 -0.06 -0.04 1.46 1.34 2kcmA2 LYS 43 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 2kcmA2 LYS 43 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 2kcmA2 LYS 43 HE2 0.08 -0.34 0.06 -0.04 2.99 2.75 2kcmA2 LYS 43 HE3 0.09 0.08 0.03 -0.04 2.99 3.14 2kcmA2 GLY 44 H 0.02 0.28 0.15 -0.55 8.43 8.34 2kcmA2 GLY 44 HA2 0.01 0.08 0.34 -0.51 4.01 3.92 2kcmA2 GLY 44 HA3 0.01 0.07 0.56 -0.51 4.01 4.14 2kcmA2 SER 45 H 0.01 0.12 -0.12 -0.55 8.46 7.92 2kcmA2 SER 45 HA 0.00 0.17 0.77 -0.75 4.49 4.68 2kcmA2 SER 45 HB2 0.00 0.03 -0.17 -0.04 3.95 3.77 2kcmA2 SER 45 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 2kcmA2 MET 46 H 0.00 0.13 0.15 -0.55 8.47 8.21 2kcmA2 MET 46 HA -0.01 0.10 0.75 -0.75 4.52 4.61 2kcmA2 MET 46 HB2 0.01 -0.03 0.14 -0.04 2.15 2.22 2kcmA2 MET 46 HB3 -0.07 0.08 0.07 -0.04 2.03 2.07 2kcmA2 MET 46 HG2 -0.02 0.03 -0.02 -0.04 2.63 2.58 2kcmA2 MET 46 HG3 -0.00 -0.05 0.03 -0.04 2.56 2.49 2kcmA2 MET 46 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 2kcmA2 VAL 47 H -0.04 0.57 0.43 -0.55 8.24 8.66 2kcmA2 VAL 47 HA 0.07 0.16 0.91 -0.75 4.13 4.51 2kcmA2 VAL 47 HB 0.07 0.06 0.08 -0.04 2.12 2.28 2kcmA2 VAL 47 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.70 2kcmA2 VAL 47 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.81 2kcmA2 HIS 48 H 0.15 0.45 0.33 -0.55 8.41 8.80 2kcmA2 HIS 48 HA -0.17 0.14 1.05 -0.75 4.63 4.88 2kcmA2 HIS 48 HB2 -0.04 -0.04 0.14 -0.04 3.26 3.29 2kcmA2 HIS 48 HB3 -0.10 0.08 0.06 -0.04 3.20 3.20 2kcmA2 HIS 48 HD2 -0.12 0.13 0.06 -0.04 6.97 6.99 2kcmA2 HIS 48 HE1 -0.04 -0.01 -0.11 -0.04 7.75 7.56 2kcmA2 PHE 49 H -0.57 0.32 0.22 -0.55 8.34 7.76 2kcmA2 PHE 49 HA -0.03 0.30 0.64 -0.75 4.62 4.78 2kcmA2 PHE 49 HB2 -0.10 0.01 -0.09 -0.04 3.15 2.93 2kcmA2 PHE 49 HB3 -0.08 -0.05 -0.29 -0.04 3.06 2.61 2kcmA2 PHE 49 HD2 -0.21 0.09 -0.48 -0.04 7.28 6.63 2kcmA2 PHE 49 HE2 -0.63 -0.04 -0.31 -0.04 7.38 6.36 2kcmA2 PHE 49 HZ -0.38 -0.02 -0.22 -0.04 7.32 6.67 2kcmA2 ASP 50 H 0.13 0.87 0.29 -0.55 8.40 9.14 2kcmA2 ASP 50 HA -0.05 0.14 0.78 -0.75 4.63 4.75 2kcmA2 ASP 50 HB2 0.05 0.08 0.03 -0.04 2.71 2.83 2kcmA2 ASP 50 HB3 0.03 0.02 0.06 -0.04 2.70 2.76 2kcmA2 PRO 51 HA 0.13 0.03 0.36 -0.51 4.44 4.46 2kcmA2 PRO 51 HB2 0.06 -0.00 -0.02 -0.04 2.28 2.28 2kcmA2 PRO 51 HB3 0.09 0.00 0.07 -0.04 2.02 2.14 2kcmA2 PRO 51 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2kcmA2 PRO 51 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 2kcmA2 PRO 51 HD2 0.02 0.07 0.21 -0.04 3.68 3.93 2kcmA2 PRO 51 HD3 -0.03 0.21 0.27 -0.04 3.65 4.05 2kcmA2 THR 52 H 0.17 0.12 0.08 -0.55 8.28 8.10 2kcmA2 THR 52 HA 0.07 0.18 0.80 -0.75 4.39 4.69 2kcmA2 THR 52 HB 0.13 -0.09 0.10 -0.04 4.32 4.41 2kcmA2 THR 52 HG23 0.06 0.00 -0.22 -0.04 1.22 1.02 2kcmA2 PRO 53 HA 0.05 -0.01 0.36 -0.51 4.44 4.33 2kcmA2 PRO 53 HB2 0.03 0.02 -0.02 -0.04 2.28 2.26 2kcmA2 PRO 53 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 2kcmA2 PRO 53 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 2kcmA2 PRO 53 HG3 0.04 0.03 -0.00 -0.04 2.03 2.05 2kcmA2 PRO 53 HD2 0.04 0.11 0.11 -0.04 3.68 3.91 2kcmA2 PRO 53 HD3 0.06 0.20 -0.20 -0.04 3.65 3.66 2kcmA2 THR 54 H 0.03 0.19 0.15 -0.55 8.28 8.10 2kcmA2 THR 54 HA 0.00 0.08 0.39 -0.75 4.39 4.11 2kcmA2 THR 54 HB -0.00 0.24 -0.00 -0.04 4.32 4.51 2kcmA2 THR 54 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 2kcmA2 PRO 55 HA 0.00 0.07 0.44 -0.51 4.44 4.44 2kcmA2 PRO 55 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2kcmA2 PRO 55 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 2kcmA2 PRO 55 HG2 -0.02 0.08 0.11 -0.04 2.03 2.16 2kcmA2 PRO 55 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2kcmA2 PRO 55 HD2 -0.02 0.15 0.21 -0.04 3.68 3.98 2kcmA2 PRO 55 HD3 -0.01 0.13 0.14 -0.04 3.65 3.88 2kcmA2 LYS 56 H -0.03 0.16 -0.18 -0.55 8.42 7.83 2kcmA2 LYS 56 HA -0.01 0.03 0.42 -0.75 4.32 4.01 2kcmA2 LYS 56 HB2 -0.01 0.18 -0.21 -0.04 1.87 1.79 2kcmA2 LYS 56 HB3 -0.03 -0.03 -0.05 -0.04 1.79 1.65 2kcmA2 LYS 56 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.28 2kcmA2 LYS 56 HG3 -0.00 0.01 0.11 -0.04 1.46 1.53 2kcmA2 LYS 56 HD2 -0.00 0.03 0.00 -0.04 1.69 1.68 2kcmA2 LYS 56 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2kcmA2 LYS 56 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2kcmA2 LYS 56 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2kcmA2 GLY 57 H -0.02 0.16 0.06 -0.55 8.43 8.08 2kcmA2 GLY 57 HA2 -0.15 0.00 0.35 -0.51 4.01 3.70 2kcmA2 GLY 57 HA3 -0.22 0.19 0.73 -0.51 4.01 4.20 2kcmA2 LEU 58 H -0.03 0.01 -0.10 -0.55 8.37 7.70 2kcmA2 LEU 58 HA 0.06 0.05 0.39 -0.75 4.35 4.10 2kcmA2 LEU 58 HB2 0.12 -0.03 -0.39 -0.04 1.64 1.30 2kcmA2 LEU 58 HB3 0.05 0.08 0.07 -0.04 1.64 1.80 2kcmA2 LEU 58 HG -0.19 0.01 0.02 -0.04 1.64 1.44 2kcmA2 LEU 58 HD13 -0.15 -0.03 0.05 -0.04 0.93 0.76 2kcmA2 LEU 58 HD23 -0.00 -0.05 0.00 -0.04 0.89 0.80 2kcmA2 ALA 59 H 0.25 0.28 0.21 -0.55 8.40 8.59 2kcmA2 ALA 59 HA 0.26 -0.08 0.60 -0.75 4.34 4.36 2kcmA2 ALA 59 HB3 0.05 0.06 -0.13 -0.04 1.41 1.35 2kcmA2 ALA 60 H 0.10 0.34 0.16 -0.55 8.40 8.47 2kcmA2 ALA 60 HA -0.16 0.18 0.74 -0.75 4.34 4.35 2kcmA2 ALA 60 HB3 -0.24 0.01 -0.09 -0.04 1.41 1.05 2kcmA2 LYS 61 H 0.10 0.55 0.12 -0.55 8.42 8.63 2kcmA2 LYS 61 HA 0.06 0.10 0.87 -0.75 4.32 4.59 2kcmA2 LYS 61 HB2 0.06 -0.03 -0.17 -0.04 1.87 1.69 2kcmA2 LYS 61 HB3 0.07 0.14 -0.15 -0.04 1.79 1.81 2kcmA2 LYS 61 HG2 0.04 -0.03 -0.20 -0.04 1.46 1.23 2kcmA2 LYS 61 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 2kcmA2 LYS 61 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 2kcmA2 LYS 61 HD3 0.04 0.07 -0.03 -0.04 1.68 1.72 2kcmA2 LYS 61 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 2kcmA2 LYS 61 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 2kcmA2 ALA 62 H 0.04 0.20 0.16 -0.55 8.40 8.26 2kcmA2 ALA 62 HA 0.03 0.02 0.39 -0.75 4.34 4.02 2kcmA2 ALA 62 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 2kcmA2 ILE 63 H 0.03 0.25 0.05 -0.55 8.25 8.03 2kcmA2 ILE 63 HA 0.11 0.20 0.61 -0.75 4.18 4.34 2kcmA2 ILE 63 HB -0.02 -0.06 0.03 -0.04 1.89 1.80 2kcmA2 ILE 63 HG12 0.02 0.01 -0.16 -0.04 1.49 1.31 2kcmA2 ILE 63 HG13 0.03 -0.00 -0.27 -0.04 1.21 0.93 2kcmA2 ILE 63 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.71 2kcmA2 ILE 63 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.66 2kcmA2 SER 64 H 0.08 0.81 0.46 -0.55 8.46 9.27 2kcmA2 SER 64 HA 0.01 0.07 0.85 -0.75 4.49 4.66 2kcmA2 SER 64 HB2 -0.00 -0.07 -0.01 -0.04 3.95 3.82 2kcmA2 SER 64 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 2kcmA2 LEU 65 H 0.00 0.16 0.05 -0.55 8.37 8.03 2kcmA2 LEU 65 HA 0.03 0.21 0.96 -0.75 4.35 4.80 2kcmA2 LEU 65 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 2kcmA2 LEU 65 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.59 2kcmA2 LEU 65 HG -0.00 -0.05 0.18 -0.04 1.64 1.73 2kcmA2 LEU 65 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.88 2kcmA2 LEU 65 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2kcmA2 PRO 66 HA -0.02 0.10 0.46 -0.51 4.44 4.47 2kcmA2 PRO 66 HB2 -0.10 0.07 0.06 -0.04 2.28 2.27 2kcmA2 PRO 66 HB3 -0.13 0.01 0.05 -0.04 2.02 1.90 2kcmA2 PRO 66 HG2 0.03 0.08 -0.07 -0.04 2.03 2.03 2kcmA2 PRO 66 HG3 -0.34 0.04 -0.03 -0.04 2.03 1.67 2kcmA2 PRO 66 HD2 0.13 0.16 0.19 -0.04 3.68 4.11 2kcmA2 PRO 66 HD3 0.06 0.14 -0.35 -0.04 3.65 3.46 2kcmA2 LEU 67 H 0.02 0.03 -0.54 -0.55 8.37 7.34 2kcmA2 LEU 67 HA 0.01 0.14 0.56 -0.75 4.35 4.31 2kcmA2 LEU 67 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 2kcmA2 LEU 67 HB3 0.00 0.01 0.07 -0.04 1.64 1.69 2kcmA2 LEU 67 HG 0.02 0.01 0.03 -0.04 1.64 1.66 2kcmA2 LEU 67 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.85 2kcmA2 LEU 67 HD23 0.01 -0.00 0.06 -0.04 0.89 0.92 2kcmA2 GLU 68 H 0.03 0.06 -0.51 -0.55 8.60 7.63 2kcmA2 GLU 68 HA 0.05 0.09 0.32 -0.75 4.29 4.00 2kcmA2 GLU 68 HB2 0.05 -0.21 0.18 -0.04 2.09 2.07 2kcmA2 GLU 68 HB3 0.03 0.08 0.11 -0.04 1.99 2.17 2kcmA2 GLU 68 HG2 0.03 0.06 0.01 -0.04 2.34 2.41 2kcmA2 GLU 68 HG3 0.09 0.00 -0.16 -0.04 2.34 2.23 2kcmA2 HIS 69 H 0.06 0.04 0.06 -0.55 8.41 8.03 2kcmA2 HIS 69 HA -0.14 -0.08 0.34 -0.75 4.63 4.00 2kcmA2 HIS 69 HB2 -0.03 -0.07 -0.13 -0.04 3.26 2.99 2kcmA2 HIS 69 HB3 -0.02 0.29 0.11 -0.04 3.20 3.53 2kcmA2 HIS 69 HD2 -0.03 -0.03 0.01 -0.04 6.97 6.87 2kcmA2 HIS 69 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 2kcmA2 HIS 70 H -0.22 0.02 -0.10 -0.55 8.41 7.55 2kcmA2 HIS 70 HA -0.13 0.09 0.49 -0.75 4.63 4.33 2kcmA2 HIS 70 HB2 -0.00 0.29 -0.23 -0.04 3.26 3.29 2kcmA2 HIS 70 HB3 -0.01 -0.06 -0.00 -0.04 3.20 3.08 2kcmA2 HIS 70 HD2 0.02 -0.04 0.03 -0.04 6.97 6.94 2kcmA2 HIS 70 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2kcmA2 HIS 71 H -0.57 0.25 0.12 -0.55 8.41 7.67 2kcmA2 HIS 71 HA -0.10 0.17 0.64 -0.75 4.63 4.59 2kcmA2 HIS 71 HB2 -0.03 -0.03 0.05 -0.04 3.26 3.22 2kcmA2 HIS 71 HB3 -0.03 0.09 -0.14 -0.04 3.20 3.07 2kcmA2 HIS 71 HD2 -0.05 0.01 -0.06 -0.04 6.97 6.82 2kcmA2 HIS 71 HE1 -0.10 0.02 -0.04 -0.04 7.75 7.59 2kcmA2 HIS 72 H 0.15 0.21 0.06 -0.55 8.41 8.29 2kcmA2 HIS 72 HA 0.12 0.05 0.54 -0.75 4.63 4.58 2kcmA2 HIS 72 HB2 -0.01 0.15 -0.14 -0.04 3.26 3.22 2kcmA2 HIS 72 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 2kcmA2 HIS 72 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 2kcmA2 HIS 72 HE1 -0.01 -0.01 -0.11 -0.04 7.75 7.58 2kcmA2 HIS 73 H -0.26 0.25 0.12 -0.55 8.41 7.97 2kcmA2 HIS 73 HA -0.11 0.12 0.65 -0.75 4.63 4.53 2kcmA2 HIS 73 HB2 -0.08 0.06 -0.17 -0.04 3.26 3.04 2kcmA2 HIS 73 HB3 -0.13 -0.02 -0.02 -0.04 3.20 2.98 2kcmA2 HIS 73 HD2 -0.10 -0.02 -0.15 -0.04 6.97 6.66 2kcmA2 HIS 73 HE1 -0.02 0.02 0.02 -0.04 7.75 7.72 2kcmA2 HIS 74 H -0.70 0.28 0.05 -0.55 8.41 7.49 2kcmA2 HIS 74 HA -0.27 0.14 0.33 -0.75 4.63 4.08 2kcmA2 HIS 74 HB2 -0.26 0.12 -0.24 -0.04 3.26 2.84 2kcmA2 HIS 74 HB3 -0.19 -0.00 -0.06 -0.04 3.20 2.90 2kcmA2 HIS 74 HD2 -0.09 0.03 0.06 -0.04 6.97 6.93 2kcmA2 HIS 74 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67