============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 5 1.040 -12.452 -12.680 -39.198 -99.200 -91.000 TRP6 5 1.020 -11.485 -11.205 -37.620 -99.200 -91.000 TYR 8 0.840 -10.688 -12.854 -32.570 -99.200 -91.000 HIS 35 0.900 -8.326 -20.571 -8.928 -99.200 -91.000 PHE 40 1.000 1.745 -18.122 -19.425 -99.200 -91.000 PHE 45 1.000 -8.791 -12.260 -26.323 -99.200 -91.000 HIS 62 0.900 4.050 -9.638 -24.933 -99.200 -91.000 PHE 88 1.000 -10.176 -0.979 -16.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kyiA1 MET 8 HA 0.08 -0.03 0.22 -0.75 4.52 4.03 3kyiA1 MET 8 HB2 0.08 0.03 0.08 -0.04 2.15 2.29 3kyiA1 MET 8 HB3 0.13 0.04 -0.03 -0.04 2.03 2.13 3kyiA1 MET 8 HG2 0.18 0.07 0.03 -0.04 2.63 2.87 3kyiA1 MET 8 HG3 0.36 -0.03 0.06 -0.04 2.56 2.91 3kyiA1 MET 8 HE3 0.04 0.01 0.03 -0.04 2.10 2.14 3kyiA1 ASP 9 H 0.08 0.26 0.14 -0.55 8.40 8.33 3kyiA1 ASP 9 HA 0.15 0.13 0.51 -0.75 4.63 4.67 3kyiA1 ASP 9 HB2 0.05 -0.02 0.14 -0.04 2.71 2.85 3kyiA1 ASP 9 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 3kyiA1 GLU 10 H 0.06 0.17 -0.04 -0.55 8.60 8.25 3kyiA1 GLU 10 HA 0.06 0.11 0.50 -0.75 4.29 4.20 3kyiA1 GLU 10 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 3kyiA1 GLU 10 HB3 0.02 0.05 -0.00 -0.04 1.99 2.01 3kyiA1 GLU 10 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 3kyiA1 GLU 10 HG3 0.03 0.02 0.04 -0.04 2.34 2.38 3kyiA1 ILE 11 H 0.05 0.15 -0.30 -0.55 8.25 7.60 3kyiA1 ILE 11 HA -0.05 0.05 0.44 -0.75 4.18 3.87 3kyiA1 ILE 11 HB -0.04 -0.03 0.09 -0.04 1.89 1.87 3kyiA1 ILE 11 HG12 -0.20 0.03 0.00 -0.04 1.49 1.28 3kyiA1 ILE 11 HG13 -0.09 -0.04 0.05 -0.04 1.21 1.09 3kyiA1 ILE 11 HG23 -0.29 0.09 -0.03 -0.04 0.93 0.66 3kyiA1 ILE 11 HD13 -0.07 0.01 0.01 -0.04 0.88 0.79 3kyiA1 TRP 12 H 0.23 0.40 -0.17 -0.55 7.97 7.88 3kyiA1 TRP 12 HA 0.07 0.05 0.47 -0.75 4.62 4.45 3kyiA1 TRP 12 HB2 0.01 0.10 0.16 -0.04 3.23 3.46 3kyiA1 TRP 12 HB3 0.05 0.06 0.06 -0.04 3.23 3.35 3kyiA1 TRP 12 HD1 -0.02 0.25 0.08 -0.04 7.22 7.48 3kyiA1 TRP 12 HE1 -0.06 0.02 0.03 -0.04 10.20 10.14 3kyiA1 TRP 12 HE3 0.07 -0.08 0.02 -0.04 7.59 7.56 3kyiA1 TRP 12 HZ2 -0.12 0.11 -0.10 -0.04 7.44 7.29 3kyiA1 TRP 12 HZ3 -0.31 -0.09 -0.22 -0.04 7.13 6.46 3kyiA1 TRP 12 HH2 -0.22 -0.07 -0.25 -0.04 7.19 6.62 3kyiA1 ALA 13 H 0.19 0.29 -0.24 -0.55 8.40 8.09 3kyiA1 ALA 13 HA 0.14 0.06 0.47 -0.75 4.34 4.26 3kyiA1 ALA 13 HB3 0.08 0.05 0.14 -0.04 1.41 1.65 3kyiA1 LEU 14 H 0.06 0.47 -0.21 -0.55 8.37 8.15 3kyiA1 LEU 14 HA 0.03 0.01 0.49 -0.75 4.35 4.12 3kyiA1 LEU 14 HB2 0.01 0.18 0.21 -0.04 1.64 2.00 3kyiA1 LEU 14 HB3 -0.00 0.00 -0.01 -0.04 1.64 1.59 3kyiA1 LEU 14 HG 0.00 -0.06 0.06 -0.04 1.64 1.61 3kyiA1 LEU 14 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3kyiA1 LEU 14 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3kyiA1 TYR 15 H 0.11 0.37 -0.23 -0.55 8.29 7.99 3kyiA1 TYR 15 HA -0.10 0.00 0.43 -0.75 4.56 4.13 3kyiA1 TYR 15 HB2 -0.31 0.04 0.09 -0.04 3.06 2.84 3kyiA1 TYR 15 HB3 -0.09 0.13 0.20 -0.04 2.98 3.18 3kyiA1 TYR 15 HD2 0.02 0.04 -0.09 -0.04 7.15 7.08 3kyiA1 TYR 15 HE2 -0.08 -0.02 -0.12 -0.04 6.85 6.59 3kyiA1 ALA 16 H 0.14 0.45 -0.23 -0.55 8.40 8.21 3kyiA1 ALA 16 HA -0.11 0.02 0.43 -0.75 4.34 3.93 3kyiA1 ALA 16 HB3 0.09 0.05 0.10 -0.04 1.41 1.61 3kyiA1 ASP 17 H 0.01 0.36 -0.24 -0.55 8.40 7.99 3kyiA1 ASP 17 HA 0.00 0.04 0.49 -0.75 4.63 4.41 3kyiA1 ASP 17 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 3kyiA1 ASP 17 HB3 0.01 0.05 0.25 -0.04 2.70 2.96 3kyiA1 ASP 18 H -0.02 0.78 0.11 -0.55 8.40 8.73 3kyiA1 ASP 18 HA -0.00 -0.00 0.39 -0.75 4.63 4.26 3kyiA1 ASP 18 HB2 -0.03 0.08 0.12 -0.04 2.71 2.84 3kyiA1 ASP 18 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.63 3kyiA1 GLY 19 H -0.12 0.47 -0.33 -0.55 8.43 7.90 3kyiA1 GLY 19 HA2 0.21 -0.00 0.40 -0.51 4.01 4.11 3kyiA1 GLY 19 HA3 -0.08 0.16 0.30 -0.51 4.01 3.89 3kyiA1 ALA 20 H -0.01 0.45 -0.26 -0.55 8.40 8.03 3kyiA1 ALA 20 HA -0.01 -0.02 0.48 -0.75 4.34 4.04 3kyiA1 ALA 20 HB3 -0.00 0.05 0.16 -0.04 1.41 1.58 3kyiA1 GLN 21 H 0.00 0.60 -0.03 -0.55 8.47 8.50 3kyiA1 GLN 21 HA -0.00 -0.01 0.38 -0.75 4.36 3.98 3kyiA1 GLN 21 HB2 0.01 0.09 0.14 -0.04 2.15 2.35 3kyiA1 GLN 21 HB3 0.01 -0.03 0.02 -0.04 2.02 1.97 3kyiA1 GLN 21 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 3kyiA1 GLN 21 HG3 0.00 0.13 0.05 -0.04 2.39 2.53 3kyiA1 GLN 21 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 3kyiA1 GLN 21 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 3kyiA1 ALA 22 H 0.03 0.48 -0.27 -0.55 8.40 8.09 3kyiA1 ALA 22 HA 0.01 0.05 0.58 -0.75 4.34 4.23 3kyiA1 ALA 22 HB3 0.08 0.08 0.14 -0.04 1.41 1.67 3kyiA1 LEU 23 H -0.04 0.59 0.01 -0.55 8.37 8.38 3kyiA1 LEU 23 HA -0.17 0.01 0.49 -0.75 4.35 3.93 3kyiA1 LEU 23 HB2 -0.11 0.13 0.21 -0.04 1.64 1.83 3kyiA1 LEU 23 HB3 -0.15 -0.05 0.01 -0.04 1.64 1.41 3kyiA1 LEU 23 HG -0.63 0.06 0.05 -0.04 1.64 1.07 3kyiA1 LEU 23 HD13 -0.26 -0.01 -0.15 -0.04 0.93 0.47 3kyiA1 LEU 23 HD23 -0.45 -0.00 0.03 -0.04 0.89 0.43 3kyiA1 ASP 24 H -0.03 0.76 -0.04 -0.55 8.40 8.54 3kyiA1 ASP 24 HA -0.03 0.01 0.48 -0.75 4.63 4.33 3kyiA1 ASP 24 HB2 -0.01 0.14 0.14 -0.04 2.71 2.94 3kyiA1 ASP 24 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.60 3kyiA1 ALA 25 H -0.02 0.37 -0.31 -0.55 8.40 7.89 3kyiA1 ALA 25 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 3kyiA1 ALA 25 HB3 0.01 0.06 0.13 -0.04 1.41 1.56 3kyiA1 MET 26 H -0.04 0.43 -0.21 -0.55 8.47 8.10 3kyiA1 MET 26 HA -0.01 -0.00 0.47 -0.75 4.52 4.21 3kyiA1 MET 26 HB2 -0.07 0.13 0.11 -0.04 2.15 2.27 3kyiA1 MET 26 HB3 -0.09 0.09 0.20 -0.04 2.03 2.19 3kyiA1 MET 26 HG2 -0.05 -0.04 -0.10 -0.04 2.63 2.39 3kyiA1 MET 26 HG3 -0.04 -0.00 0.05 -0.04 2.56 2.52 3kyiA1 MET 26 HE3 -0.06 -0.03 -0.02 -0.04 2.10 1.95 3kyiA1 GLU 27 H -0.05 0.62 -0.11 -0.55 8.60 8.52 3kyiA1 GLU 27 HA -0.04 -0.01 0.44 -0.75 4.29 3.93 3kyiA1 GLU 27 HB2 -0.05 0.15 0.16 -0.04 2.09 2.31 3kyiA1 GLU 27 HB3 -0.03 0.08 0.12 -0.04 1.99 2.12 3kyiA1 GLU 27 HG2 -0.03 -0.06 -0.00 -0.04 2.34 2.21 3kyiA1 GLU 27 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 3kyiA1 ALA 28 H -0.02 0.60 -0.10 -0.55 8.40 8.34 3kyiA1 ALA 28 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 3kyiA1 ALA 28 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 3kyiA1 SER 29 H -0.01 0.48 -0.25 -0.55 8.46 8.14 3kyiA1 SER 29 HA -0.09 0.03 0.45 -0.75 4.49 4.12 3kyiA1 SER 29 HB2 0.03 0.18 0.17 -0.04 3.95 4.29 3kyiA1 SER 29 HB3 0.05 -0.01 0.00 -0.04 3.93 3.94 3kyiA1 LEU 30 H -0.04 0.45 -0.14 -0.55 8.37 8.09 3kyiA1 LEU 30 HA -0.05 0.01 0.45 -0.75 4.35 4.00 3kyiA1 LEU 30 HB2 -0.03 0.13 0.16 -0.04 1.64 1.86 3kyiA1 LEU 30 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 3kyiA1 LEU 30 HG -0.01 0.07 0.06 -0.04 1.64 1.72 3kyiA1 LEU 30 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.64 3kyiA1 LEU 30 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 3kyiA1 LEU 31 H -0.06 0.64 -0.08 -0.55 8.37 8.33 3kyiA1 LEU 31 HA -0.04 0.01 0.43 -0.75 4.35 4.00 3kyiA1 LEU 31 HB2 -0.04 0.11 0.10 -0.04 1.64 1.77 3kyiA1 LEU 31 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.52 3kyiA1 LEU 31 HG -0.03 0.05 0.04 -0.04 1.64 1.65 3kyiA1 LEU 31 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 3kyiA1 LEU 31 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.81 3kyiA1 ALA 32 H -0.15 0.41 -0.31 -0.55 8.40 7.80 3kyiA1 ALA 32 HA -0.10 0.04 0.46 -0.75 4.34 3.99 3kyiA1 ALA 32 HB3 -0.35 0.05 0.08 -0.04 1.41 1.15 3kyiA1 LEU 33 H -0.23 0.43 -0.17 -0.55 8.37 7.86 3kyiA1 LEU 33 HA -0.07 0.07 0.47 -0.75 4.35 4.06 3kyiA1 LEU 33 HB2 -0.07 0.14 0.20 -0.04 1.64 1.86 3kyiA1 LEU 33 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 3kyiA1 LEU 33 HG -0.14 0.05 -0.01 -0.04 1.64 1.50 3kyiA1 LEU 33 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.76 3kyiA1 LEU 33 HD23 0.06 0.03 -0.06 -0.04 0.89 0.88 3kyiA1 GLN 34 H -0.06 0.44 -0.21 -0.55 8.47 8.09 3kyiA1 GLN 34 HA -0.02 -0.01 0.42 -0.75 4.36 3.99 3kyiA1 GLN 34 HB2 -0.03 0.13 0.13 -0.04 2.15 2.34 3kyiA1 GLN 34 HB3 -0.03 0.12 0.06 -0.04 2.02 2.14 3kyiA1 GLN 34 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.34 3kyiA1 GLN 34 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.33 3kyiA1 GLN 34 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 3kyiA1 GLN 34 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 3kyiA1 ALA 35 H -0.05 0.25 -0.41 -0.55 8.40 7.65 3kyiA1 ALA 35 HA -0.02 0.01 0.48 -0.75 4.34 4.06 3kyiA1 ALA 35 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 3kyiA1 GLY 36 H -0.02 0.18 -0.31 -0.55 8.43 7.73 3kyiA1 GLY 36 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 3kyiA1 GLY 36 HA3 0.00 0.11 0.84 -0.51 4.01 4.46 3kyiA1 GLU 37 H 0.00 0.26 0.26 -0.55 8.60 8.57 3kyiA1 GLU 37 HA 0.06 0.13 0.86 -0.75 4.29 4.58 3kyiA1 GLU 37 HB2 0.01 0.04 -0.24 -0.04 2.09 1.86 3kyiA1 GLU 37 HB3 0.30 -0.02 -0.06 -0.04 1.99 2.17 3kyiA1 GLU 37 HG2 0.09 -0.01 -0.02 -0.04 2.34 2.36 3kyiA1 GLU 37 HG3 0.04 0.05 -0.32 -0.04 2.34 2.06 3kyiA1 ASP 38 H 0.07 0.12 0.12 -0.55 8.40 8.16 3kyiA1 ASP 38 HA 0.05 0.11 0.49 -0.75 4.63 4.52 3kyiA1 ASP 38 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 3kyiA1 ASP 38 HB3 0.01 -0.06 0.07 -0.04 2.70 2.68 3kyiA1 ALA 39 H 0.04 0.18 0.21 -0.55 8.40 8.28 3kyiA1 ALA 39 HA 0.09 0.12 0.41 -0.75 4.34 4.21 3kyiA1 ALA 39 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 3kyiA1 ALA 40 H 0.01 0.10 -0.08 -0.55 8.40 7.88 3kyiA1 ALA 40 HA -0.01 0.09 0.34 -0.75 4.34 4.00 3kyiA1 ALA 40 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 3kyiA1 ALA 41 H -0.08 0.17 -0.29 -0.55 8.40 7.65 3kyiA1 ALA 41 HA -0.14 0.09 0.47 -0.75 4.34 4.00 3kyiA1 ALA 41 HB3 -0.29 0.03 0.05 -0.04 1.41 1.16 3kyiA1 HIS 42 H -0.03 0.38 -0.22 -0.55 8.41 8.00 3kyiA1 HIS 42 HA 0.01 0.18 0.99 -0.75 4.63 5.06 3kyiA1 HIS 42 HB2 0.01 0.03 0.00 -0.04 3.26 3.26 3kyiA1 HIS 42 HB3 0.01 -0.06 0.05 -0.04 3.20 3.15 3kyiA1 HIS 42 HD2 0.00 0.21 -0.26 -0.04 6.97 6.87 3kyiA1 HIS 42 HE1 0.00 -0.00 -0.07 -0.04 7.75 7.64 3kyiA1 VAL 43 H 0.04 0.64 0.14 -0.55 8.24 8.52 3kyiA1 VAL 43 HA 0.07 0.01 0.39 -0.75 4.13 3.84 3kyiA1 VAL 43 HB 0.01 0.05 0.06 -0.04 2.12 2.20 3kyiA1 VAL 43 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 3kyiA1 VAL 43 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 3kyiA1 GLY 44 H 0.01 0.20 -0.14 -0.55 8.43 7.96 3kyiA1 GLY 44 HA2 0.04 0.03 0.39 -0.51 4.01 3.97 3kyiA1 GLY 44 HA3 0.02 0.10 0.26 -0.51 4.01 3.88 3kyiA1 PRO 45 HA 0.06 0.02 0.34 -0.51 4.44 4.35 3kyiA1 PRO 45 HB2 0.09 0.07 0.08 -0.04 2.28 2.48 3kyiA1 PRO 45 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 3kyiA1 PRO 45 HG2 0.02 0.23 0.20 -0.04 2.03 2.43 3kyiA1 PRO 45 HG3 0.01 -0.01 0.09 -0.04 2.03 2.09 3kyiA1 PRO 45 HD2 0.03 -0.04 -0.39 -0.04 3.68 3.23 3kyiA1 PRO 45 HD3 0.00 0.08 0.02 -0.04 3.65 3.71 3kyiA1 LEU 46 H 0.09 0.44 -0.28 -0.55 8.37 8.08 3kyiA1 LEU 46 HA 0.04 0.06 0.62 -0.75 4.35 4.31 3kyiA1 LEU 46 HB2 0.03 -0.06 0.08 -0.04 1.64 1.64 3kyiA1 LEU 46 HB3 0.03 0.02 0.12 -0.04 1.64 1.77 3kyiA1 LEU 46 HG 0.08 0.37 0.12 -0.04 1.64 2.17 3kyiA1 LEU 46 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.92 3kyiA1 LEU 46 HD23 0.04 -0.05 -0.08 -0.04 0.89 0.75 3kyiA1 PHE 47 H 0.20 0.49 -0.02 -0.55 8.34 8.46 3kyiA1 PHE 47 HA 0.01 -0.02 0.49 -0.75 4.62 4.35 3kyiA1 PHE 47 HB2 0.01 0.04 0.12 -0.04 3.15 3.28 3kyiA1 PHE 47 HB3 0.01 0.09 0.17 -0.04 3.06 3.29 3kyiA1 PHE 47 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.10 3kyiA1 PHE 47 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 3kyiA1 PHE 47 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 3kyiA1 ARG 48 H 0.18 0.48 -0.12 -0.55 8.46 8.44 3kyiA1 ARG 48 HA 0.07 0.03 0.44 -0.75 4.34 4.12 3kyiA1 ARG 48 HB2 0.07 0.15 0.08 -0.04 1.90 2.16 3kyiA1 ARG 48 HB3 0.06 -0.03 -0.00 -0.04 1.80 1.78 3kyiA1 ARG 48 HG2 0.15 -0.03 -0.00 -0.04 1.67 1.75 3kyiA1 ARG 48 HG3 0.14 0.06 -0.04 -0.04 1.67 1.79 3kyiA1 ARG 48 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.20 3kyiA1 ARG 48 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.15 3kyiA1 ALA 49 H 0.03 0.23 -0.28 -0.55 8.40 7.84 3kyiA1 ALA 49 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 3kyiA1 ALA 49 HB3 -0.00 0.08 0.14 -0.04 1.41 1.58 3kyiA1 VAL 50 H -0.05 0.58 -0.13 -0.55 8.24 8.08 3kyiA1 VAL 50 HA -0.01 -0.04 0.34 -0.75 4.13 3.68 3kyiA1 VAL 50 HB -0.14 0.15 0.16 -0.04 2.12 2.25 3kyiA1 VAL 50 HG13 -0.07 -0.06 0.07 -0.04 0.97 0.87 3kyiA1 VAL 50 HG23 -0.05 -0.00 0.00 -0.04 0.95 0.86 3kyiA1 THR 52 HA 0.00 -0.10 0.34 -0.75 4.39 3.87 3kyiA1 THR 52 HB 0.04 0.08 0.09 -0.04 4.32 4.49 3kyiA1 THR 52 HG23 0.02 -0.04 -0.05 -0.04 1.22 1.10 3kyiA1 PHE 53 H 0.15 0.58 -0.62 -0.55 8.34 7.90 3kyiA1 PHE 53 HA -0.02 -0.02 0.42 -0.75 4.62 4.24 3kyiA1 PHE 53 HB2 -0.04 0.16 0.10 -0.04 3.15 3.33 3kyiA1 PHE 53 HB3 -0.03 0.05 0.10 -0.04 3.06 3.14 3kyiA1 PHE 53 HD2 -0.04 0.03 -0.01 -0.04 7.28 7.22 3kyiA1 PHE 53 HE2 -0.07 -0.04 0.00 -0.04 7.38 7.23 3kyiA1 PHE 53 HZ -0.02 0.02 0.02 -0.04 7.32 7.30 3kyiA1 LYS 54 H 0.09 0.72 0.27 -0.55 8.42 8.95 3kyiA1 LYS 54 HA 0.04 -0.01 0.46 -0.75 4.32 4.05 3kyiA1 LYS 54 HB2 0.06 0.10 0.07 -0.04 1.87 2.06 3kyiA1 LYS 54 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 3kyiA1 LYS 54 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.30 3kyiA1 LYS 54 HG3 0.08 0.06 0.07 -0.04 1.46 1.63 3kyiA1 LYS 54 HD2 0.17 -0.03 -0.02 -0.04 1.69 1.77 3kyiA1 LYS 54 HD3 0.09 0.04 -0.09 -0.04 1.68 1.67 3kyiA1 LYS 54 HE2 0.01 0.03 -0.15 -0.04 2.99 2.84 3kyiA1 LYS 54 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.82 3kyiA1 GLY 55 H -0.01 0.25 -0.27 -0.55 8.43 7.85 3kyiA1 GLY 55 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 3kyiA1 GLY 55 HA3 -0.03 0.13 0.24 -0.51 4.01 3.84 3kyiA1 ASN 56 H -0.06 0.51 -0.12 -0.55 8.53 8.31 3kyiA1 ASN 56 HA -0.08 0.05 0.46 -0.75 4.76 4.44 3kyiA1 ASN 56 HB2 -0.09 0.11 0.13 -0.04 2.88 2.99 3kyiA1 ASN 56 HB3 0.10 -0.05 -0.00 -0.04 2.79 2.80 3kyiA1 ASN 56 HD21 -0.02 -0.04 -0.07 -0.04 7.03 6.86 3kyiA1 ASN 56 HD22 -0.07 -0.01 -0.07 -0.04 7.74 7.54 3kyiA1 SER 57 H -0.12 0.45 -0.19 -0.55 8.46 8.05 3kyiA1 SER 57 HA -0.20 0.02 0.40 -0.75 4.49 3.96 3kyiA1 SER 57 HB2 -0.06 -0.10 -0.00 -0.04 3.95 3.75 3kyiA1 SER 57 HB3 -0.16 0.07 0.05 -0.04 3.93 3.85 3kyiA1 ARG 58 H -0.08 0.48 -0.26 -0.55 8.46 8.05 3kyiA1 ARG 58 HA -0.06 -0.05 0.31 -0.75 4.34 3.79 3kyiA1 ARG 58 HB2 -0.05 0.14 0.10 -0.04 1.90 2.06 3kyiA1 ARG 58 HB3 -0.06 0.15 0.07 -0.04 1.80 1.93 3kyiA1 ARG 58 HG2 -0.05 -0.01 -0.04 -0.04 1.67 1.53 3kyiA1 ARG 58 HG3 -0.05 -0.06 -0.01 -0.04 1.67 1.52 3kyiA1 ARG 58 HD2 -0.04 0.04 -0.05 -0.04 3.22 3.13 3kyiA1 ARG 58 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 3kyiA1 VAL 59 H -0.11 0.31 -0.36 -0.55 8.24 7.53 3kyiA1 VAL 59 HA -0.09 0.05 0.44 -0.75 4.13 3.77 3kyiA1 VAL 59 HB -0.14 0.15 0.21 -0.04 2.12 2.29 3kyiA1 VAL 59 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.66 3kyiA1 VAL 59 HG23 -0.07 0.02 0.04 -0.04 0.95 0.89 3kyiA1 LEU 60 H -0.27 0.34 -0.12 -0.55 8.37 7.77 3kyiA1 LEU 60 HA -0.24 0.13 0.52 -0.75 4.35 4.00 3kyiA1 LEU 60 HB2 -0.60 -0.01 0.04 -0.04 1.64 1.02 3kyiA1 LEU 60 HB3 -0.56 -0.00 0.07 -0.04 1.64 1.11 3kyiA1 LEU 60 HG -0.60 0.03 -0.02 -0.04 1.64 1.02 3kyiA1 LEU 60 HD13 -1.98 -0.00 -0.07 -0.04 0.93 -1.16 3kyiA1 LEU 60 HD23 -0.77 0.00 -0.06 -0.04 0.89 0.02 3kyiA1 GLY 61 H -0.11 0.23 -0.74 -0.55 8.43 7.25 3kyiA1 GLY 61 HA2 -0.05 0.08 0.23 -0.51 4.01 3.76 3kyiA1 GLY 61 HA3 -0.03 0.07 0.44 -0.51 4.01 3.98 3kyiA1 LEU 62 H -0.09 0.75 -0.07 -0.55 8.37 8.41 3kyiA1 LEU 62 HA 0.01 0.08 0.60 -0.75 4.35 4.28 3kyiA1 LEU 62 HB2 -0.07 0.01 0.18 -0.04 1.64 1.71 3kyiA1 LEU 62 HB3 0.02 -0.18 0.12 -0.04 1.64 1.56 3kyiA1 LEU 62 HG -0.08 0.10 -0.29 -0.04 1.64 1.33 3kyiA1 LEU 62 HD13 -0.48 0.01 -0.03 -0.04 0.93 0.39 3kyiA1 LEU 62 HD23 0.21 -0.01 -0.23 -0.04 0.89 0.83 3kyiA1 SER 63 H -0.00 0.54 -0.09 -0.55 8.46 8.36 3kyiA1 SER 63 HA -0.01 0.08 0.25 -0.75 4.49 4.05 3kyiA1 SER 63 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 3kyiA1 SER 63 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.91 3kyiA1 VAL 64 H 0.02 0.13 -0.14 -0.55 8.24 7.70 3kyiA1 VAL 64 HA 0.03 0.12 0.46 -0.75 4.13 3.98 3kyiA1 VAL 64 HB 0.04 -0.09 0.08 -0.04 2.12 2.10 3kyiA1 VAL 64 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 3kyiA1 VAL 64 HG23 0.02 0.07 -0.02 -0.04 0.95 0.98 3kyiA1 VAL 65 H 0.05 0.10 -0.12 -0.55 8.24 7.72 3kyiA1 VAL 65 HA 0.12 0.01 0.38 -0.75 4.13 3.89 3kyiA1 VAL 65 HB 0.05 0.13 0.12 -0.04 2.12 2.39 3kyiA1 VAL 65 HG13 0.14 0.02 -0.06 -0.04 0.97 1.03 3kyiA1 VAL 65 HG23 0.12 -0.03 0.03 -0.04 0.95 1.03 3kyiA1 GLU 66 H 0.03 0.57 -0.19 -0.55 8.60 8.46 3kyiA1 GLU 66 HA 0.04 0.05 0.42 -0.75 4.29 4.05 3kyiA1 GLU 66 HB2 -0.02 0.04 -0.20 -0.04 2.09 1.88 3kyiA1 GLU 66 HB3 -0.00 0.09 -0.02 -0.04 1.99 2.01 3kyiA1 GLU 66 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 3kyiA1 GLU 66 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.29 3kyiA1 SER 67 H 0.04 0.46 -0.17 -0.55 8.46 8.24 3kyiA1 SER 67 HA 0.08 0.04 0.45 -0.75 4.49 4.31 3kyiA1 SER 67 HB2 0.06 -0.05 0.05 -0.04 3.95 3.97 3kyiA1 SER 67 HB3 0.03 0.08 0.14 -0.04 3.93 4.13 3kyiA1 ARG 68 H 0.08 0.48 -0.10 -0.55 8.46 8.36 3kyiA1 ARG 68 HA 0.06 0.03 0.47 -0.75 4.34 4.15 3kyiA1 ARG 68 HB2 0.08 0.11 0.13 -0.04 1.90 2.18 3kyiA1 ARG 68 HB3 0.05 -0.01 -0.02 -0.04 1.80 1.78 3kyiA1 ARG 68 HG2 0.04 -0.06 -0.00 -0.04 1.67 1.61 3kyiA1 ARG 68 HG3 0.05 -0.03 0.03 -0.04 1.67 1.68 3kyiA1 ARG 68 HD2 0.05 -0.00 0.00 -0.04 3.22 3.23 3kyiA1 ARG 68 HD3 0.05 0.02 -0.05 -0.04 3.22 3.20 3kyiA1 ALA 69 H 0.12 0.41 -0.22 -0.55 8.40 8.16 3kyiA1 ALA 69 HA 0.07 0.02 0.50 -0.75 4.34 4.18 3kyiA1 ALA 69 HB3 0.20 0.05 0.10 -0.04 1.41 1.72 3kyiA1 HIS 70 H 0.16 0.46 -0.16 -0.55 8.41 8.33 3kyiA1 HIS 70 HA -0.00 0.02 0.41 -0.75 4.63 4.31 3kyiA1 HIS 70 HB2 0.01 0.10 0.12 -0.04 3.26 3.46 3kyiA1 HIS 70 HB3 0.02 0.11 0.18 -0.04 3.20 3.46 3kyiA1 HIS 70 HD2 0.02 0.01 -0.08 -0.04 6.97 6.87 3kyiA1 HIS 70 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 3kyiA1 LEU 71 H 0.05 0.41 -0.17 -0.55 8.37 8.11 3kyiA1 LEU 71 HA -0.12 0.05 0.46 -0.75 4.35 3.98 3kyiA1 LEU 71 HB2 0.03 0.11 0.13 -0.04 1.64 1.86 3kyiA1 LEU 71 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 3kyiA1 LEU 71 HG 0.06 0.08 0.05 -0.04 1.64 1.79 3kyiA1 LEU 71 HD13 0.03 -0.04 0.05 -0.04 0.93 0.93 3kyiA1 LEU 71 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 3kyiA1 CYS 72 H -0.01 0.33 -0.30 -0.55 8.50 7.97 3kyiA1 CYS 72 HA -0.00 0.00 0.46 -0.75 4.58 4.28 3kyiA1 CYS 72 HB2 -0.01 0.24 0.21 -0.04 2.97 3.37 3kyiA1 CYS 72 HB3 -0.02 -0.03 0.06 -0.04 2.97 2.94 3kyiA1 GLU 73 H -0.06 0.47 -0.10 -0.55 8.60 8.36 3kyiA1 GLU 73 HA -0.06 0.01 0.39 -0.75 4.29 3.87 3kyiA1 GLU 73 HB2 -0.10 0.07 0.15 -0.04 2.09 2.17 3kyiA1 GLU 73 HB3 -0.12 0.16 0.13 -0.04 1.99 2.12 3kyiA1 GLU 73 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.19 3kyiA1 GLU 73 HG3 -0.61 0.01 0.09 -0.04 2.34 1.79 3kyiA1 ASP 74 H -0.14 0.37 -0.26 -0.55 8.40 7.82 3kyiA1 ASP 74 HA -0.02 0.04 0.46 -0.75 4.63 4.35 3kyiA1 ASP 74 HB2 -0.10 0.11 0.16 -0.04 2.71 2.83 3kyiA1 ASP 74 HB3 -0.06 -0.02 0.01 -0.04 2.70 2.59 3kyiA1 LEU 75 H -0.01 0.48 -0.08 -0.55 8.37 8.21 3kyiA1 LEU 75 HA 0.01 0.04 0.41 -0.75 4.35 4.06 3kyiA1 LEU 75 HB2 0.00 0.05 0.15 -0.04 1.64 1.80 3kyiA1 LEU 75 HB3 0.01 0.11 0.17 -0.04 1.64 1.90 3kyiA1 LEU 75 HG 0.02 -0.02 -0.11 -0.04 1.64 1.49 3kyiA1 LEU 75 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 3kyiA1 LEU 75 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 3kyiA1 ILE 76 H 0.05 0.55 -0.09 -0.55 8.25 8.22 3kyiA1 ILE 76 HA 0.07 0.01 0.47 -0.75 4.18 3.98 3kyiA1 ILE 76 HB 0.18 0.09 0.13 -0.04 1.89 2.25 3kyiA1 ILE 76 HG12 0.06 -0.05 -0.01 -0.04 1.49 1.45 3kyiA1 ILE 76 HG13 0.05 0.00 0.04 -0.04 1.21 1.25 3kyiA1 ILE 76 HG23 0.23 -0.02 -0.05 -0.04 0.93 1.05 3kyiA1 ILE 76 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.67 3kyiA1 GLY 77 H 0.14 0.52 -0.22 -0.55 8.43 8.32 3kyiA1 GLY 77 HA2 0.02 -0.04 0.43 -0.51 4.01 3.90 3kyiA1 GLY 77 HA3 0.11 0.15 0.35 -0.51 4.01 4.11 3kyiA1 LEU 78 H 0.03 0.41 -0.33 -0.55 8.37 7.93 3kyiA1 LEU 78 HA 0.01 -0.03 0.44 -0.75 4.35 4.01 3kyiA1 LEU 78 HB2 0.01 0.20 0.12 -0.04 1.64 1.94 3kyiA1 LEU 78 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 3kyiA1 LEU 78 HG 0.01 0.06 0.03 -0.04 1.64 1.70 3kyiA1 LEU 78 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3kyiA1 LEU 78 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3kyiA1 VAL 79 H 0.02 0.29 -0.32 -0.55 8.24 7.68 3kyiA1 VAL 79 HA 0.00 0.15 0.61 -0.75 4.13 4.14 3kyiA1 VAL 79 HB 0.02 0.11 0.20 -0.04 2.12 2.41 3kyiA1 VAL 79 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 3kyiA1 VAL 79 HG23 0.02 0.06 -0.03 -0.04 0.95 0.96 3kyiA1 ARG 80 H -0.02 0.49 0.03 -0.55 8.46 8.41 3kyiA1 ARG 80 HA -0.05 0.02 0.42 -0.75 4.34 3.98 3kyiA1 ARG 80 HB2 -0.10 0.00 0.04 -0.04 1.90 1.81 3kyiA1 ARG 80 HB3 -0.17 -0.02 0.14 -0.04 1.80 1.71 3kyiA1 ARG 80 HG2 -0.15 0.05 -0.21 -0.04 1.67 1.31 3kyiA1 ARG 80 HG3 -0.12 -0.05 -0.04 -0.04 1.67 1.42 3kyiA1 ARG 80 HD2 -0.29 -0.02 -0.06 -0.04 3.22 2.81 3kyiA1 ARG 80 HD3 -0.40 -0.01 -0.08 -0.04 3.22 2.69 3kyiA1 ASP 81 H -0.06 0.51 0.12 -0.55 8.40 8.42 3kyiA1 ASP 81 HA -0.05 0.10 0.62 -0.75 4.63 4.54 3kyiA1 ASP 81 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 3kyiA1 ASP 81 HB3 -0.03 -0.02 0.01 -0.04 2.70 2.61 3kyiA1 ALA 82 H -0.01 0.20 0.07 -0.55 8.40 8.10 3kyiA1 ALA 82 HA -0.01 0.05 0.47 -0.75 4.34 4.09 3kyiA1 ALA 82 HB3 -0.00 0.01 0.10 -0.04 1.41 1.49 3kyiA1 GLY 83 H -0.01 0.07 -0.56 -0.55 8.43 7.38 3kyiA1 GLY 83 HA2 -0.01 0.14 0.22 -0.51 4.01 3.85 3kyiA1 GLY 83 HA3 -0.01 0.00 0.43 -0.51 4.01 3.92 3kyiA1 VAL 84 H -0.00 0.29 0.21 -0.55 8.24 8.19 3kyiA1 VAL 84 HA 0.00 0.17 0.71 -0.75 4.13 4.26 3kyiA1 VAL 84 HB 0.00 -0.10 -0.24 -0.04 2.12 1.74 3kyiA1 VAL 84 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 3kyiA1 VAL 84 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 3kyiA1 PRO 85 HA 0.01 0.03 0.50 -0.51 4.44 4.47 3kyiA1 PRO 85 HB2 0.00 -0.07 0.01 -0.04 2.28 2.18 3kyiA1 PRO 85 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 3kyiA1 PRO 85 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 3kyiA1 PRO 85 HG3 0.00 0.08 0.07 -0.04 2.03 2.15 3kyiA1 PRO 85 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3kyiA1 PRO 85 HD3 0.00 0.26 0.26 -0.04 3.65 4.13 3kyiA1 MET 86 H 0.01 0.13 0.13 -0.55 8.47 8.20 3kyiA1 MET 86 HA 0.01 0.11 0.65 -0.75 4.52 4.54 3kyiA1 MET 86 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 3kyiA1 MET 86 HB3 0.02 -0.05 0.23 -0.04 2.03 2.19 3kyiA1 MET 86 HG2 0.02 -0.01 -0.06 -0.04 2.63 2.53 3kyiA1 MET 86 HG3 0.02 0.01 -0.01 -0.04 2.56 2.54 3kyiA1 MET 86 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 3kyiA1 ASP 87 H 0.01 0.38 0.01 -0.55 8.40 8.24 3kyiA1 ASP 87 HA 0.00 0.15 0.47 -0.75 4.63 4.51 3kyiA1 ASP 87 HB2 0.00 -0.09 0.13 -0.04 2.71 2.71 3kyiA1 ASP 87 HB3 0.00 0.11 0.06 -0.04 2.70 2.83 3kyiA1 GLY 88 H -0.00 0.21 0.15 -0.55 8.43 8.24 3kyiA1 GLY 88 HA2 -0.00 0.13 0.34 -0.51 4.01 3.97 3kyiA1 GLY 88 HA3 -0.00 0.11 0.33 -0.51 4.01 3.93 3kyiA1 GLU 89 H -0.00 0.08 -0.30 -0.55 8.60 7.84 3kyiA1 GLU 89 HA -0.01 0.08 0.41 -0.75 4.29 4.01 3kyiA1 GLU 89 HB2 -0.01 0.01 0.06 -0.04 2.09 2.12 3kyiA1 GLU 89 HB3 -0.00 0.03 0.02 -0.04 1.99 1.99 3kyiA1 GLU 89 HG2 -0.01 -0.00 -0.10 -0.04 2.34 2.19 3kyiA1 GLU 89 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 3kyiA1 ILE 90 H 0.00 0.22 -0.16 -0.55 8.25 7.76 3kyiA1 ILE 90 HA 0.01 0.04 0.36 -0.75 4.18 3.83 3kyiA1 ILE 90 HB 0.01 0.10 0.03 -0.04 1.89 1.99 3kyiA1 ILE 90 HG12 0.01 -0.15 0.11 -0.04 1.49 1.41 3kyiA1 ILE 90 HG13 0.01 0.02 0.19 -0.04 1.21 1.39 3kyiA1 ILE 90 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 3kyiA1 ILE 90 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 3kyiA1 VAL 91 H 0.01 0.38 -0.23 -0.55 8.24 7.84 3kyiA1 VAL 91 HA 0.01 0.02 0.32 -0.75 4.13 3.73 3kyiA1 VAL 91 HB -0.00 0.11 0.06 -0.04 2.12 2.25 3kyiA1 VAL 91 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 3kyiA1 VAL 91 HG23 0.00 0.04 -0.10 -0.04 0.95 0.85 3kyiA1 GLU 92 H 0.01 0.53 -0.15 -0.55 8.60 8.44 3kyiA1 GLU 92 HA 0.02 0.01 0.37 -0.75 4.29 3.93 3kyiA1 GLU 92 HB2 -0.00 0.09 0.24 -0.04 2.09 2.38 3kyiA1 GLU 92 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.87 3kyiA1 GLU 92 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 3kyiA1 GLU 92 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 3kyiA1 ILE 93 H 0.02 0.62 -0.06 -0.55 8.25 8.28 3kyiA1 ILE 93 HA 0.08 0.00 0.47 -0.75 4.18 3.98 3kyiA1 ILE 93 HB 0.03 0.12 0.13 -0.04 1.89 2.13 3kyiA1 ILE 93 HG12 -0.00 -0.06 -0.01 -0.04 1.49 1.37 3kyiA1 ILE 93 HG13 -0.00 0.04 0.07 -0.04 1.21 1.28 3kyiA1 ILE 93 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.80 3kyiA1 ILE 93 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 3kyiA1 LEU 94 H 0.03 0.57 -0.08 -0.55 8.37 8.35 3kyiA1 LEU 94 HA 0.02 -0.02 0.44 -0.75 4.35 4.04 3kyiA1 LEU 94 HB2 0.01 0.13 0.12 -0.04 1.64 1.86 3kyiA1 LEU 94 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.62 3kyiA1 LEU 94 HG 0.02 0.04 0.07 -0.04 1.64 1.73 3kyiA1 LEU 94 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 3kyiA1 LEU 94 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 3kyiA1 LEU 95 H 0.04 0.49 -0.23 -0.55 8.37 8.12 3kyiA1 LEU 95 HA -0.00 0.04 0.56 -0.75 4.35 4.19 3kyiA1 LEU 95 HB2 0.04 0.13 0.16 -0.04 1.64 1.92 3kyiA1 LEU 95 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.57 3kyiA1 LEU 95 HG -0.00 0.02 -0.02 -0.04 1.64 1.60 3kyiA1 LEU 95 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 3kyiA1 LEU 95 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3kyiA1 PHE 96 H 0.17 0.47 -0.13 -0.55 8.34 8.30 3kyiA1 PHE 96 HA -0.02 0.03 0.51 -0.75 4.62 4.38 3kyiA1 PHE 96 HB2 -0.01 0.07 0.15 -0.04 3.15 3.32 3kyiA1 PHE 96 HB3 -0.01 0.16 0.21 -0.04 3.06 3.37 3kyiA1 PHE 96 HD2 -0.01 0.03 -0.01 -0.04 7.28 7.26 3kyiA1 PHE 96 HE2 -0.00 -0.06 -0.03 -0.04 7.38 7.26 3kyiA1 PHE 96 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 3kyiA1 ALA 97 H 0.06 0.48 -0.15 -0.55 8.40 8.25 3kyiA1 ALA 97 HA -0.11 -0.04 0.45 -0.75 4.34 3.88 3kyiA1 ALA 97 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 3kyiA1 SER 98 H -0.06 0.48 -0.24 -0.55 8.46 8.09 3kyiA1 SER 98 HA -0.16 0.01 0.38 -0.75 4.49 3.96 3kyiA1 SER 98 HB2 -0.08 0.08 0.13 -0.04 3.95 4.04 3kyiA1 SER 98 HB3 -0.06 0.19 0.20 -0.04 3.93 4.22 3kyiA1 ASP 99 H -0.11 0.42 -0.23 -0.55 8.40 7.93 3kyiA1 ASP 99 HA -0.09 0.05 0.48 -0.75 4.63 4.31 3kyiA1 ASP 99 HB2 -0.16 0.10 0.12 -0.04 2.71 2.73 3kyiA1 ASP 99 HB3 -0.08 -0.04 0.06 -0.04 2.70 2.59 3kyiA1 THR 100 H -0.27 0.44 -0.19 -0.55 8.28 7.72 3kyiA1 THR 100 HA -0.19 0.03 0.54 -0.75 4.39 4.02 3kyiA1 THR 100 HB -0.23 0.09 0.21 -0.04 4.32 4.34 3kyiA1 THR 100 HG23 -0.12 -0.03 -0.01 -0.04 1.22 1.01 3kyiA1 LEU 101 H -0.14 0.84 0.03 -0.55 8.37 8.56 3kyiA1 LEU 101 HA 0.02 -0.05 0.43 -0.75 4.35 3.99 3kyiA1 LEU 101 HB2 -0.29 0.15 0.10 -0.04 1.64 1.56 3kyiA1 LEU 101 HB3 -0.42 -0.04 0.04 -0.04 1.64 1.19 3kyiA1 LEU 101 HG -0.08 0.03 0.04 -0.04 1.64 1.60 3kyiA1 LEU 101 HD13 -0.20 0.00 -0.12 -0.04 0.93 0.57 3kyiA1 LEU 101 HD23 0.18 -0.04 -0.05 -0.04 0.89 0.94 3kyiA1 ARG 102 H -0.11 0.34 -0.42 -0.55 8.46 7.72 3kyiA1 ARG 102 HA -0.05 0.04 0.48 -0.75 4.34 4.06 3kyiA1 ARG 102 HB2 -0.09 0.21 0.17 -0.04 1.90 2.15 3kyiA1 ARG 102 HB3 -0.06 0.14 0.15 -0.04 1.80 1.98 3kyiA1 ARG 102 HG2 -0.04 0.00 -0.01 -0.04 1.67 1.59 3kyiA1 ARG 102 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.52 3kyiA1 ARG 102 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 3kyiA1 ARG 102 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.15 3kyiA1 ALA 103 H -0.05 0.42 -0.18 -0.55 8.40 8.05 3kyiA1 ALA 103 HA -0.00 0.05 0.48 -0.75 4.34 4.11 3kyiA1 ALA 103 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 3kyiA1 MET 104 H 0.02 0.39 -0.21 -0.55 8.47 8.13 3kyiA1 MET 104 HA 0.07 -0.03 0.48 -0.75 4.52 4.29 3kyiA1 MET 104 HB2 0.11 0.09 0.20 -0.04 2.15 2.51 3kyiA1 MET 104 HB3 0.15 -0.07 0.02 -0.04 2.03 2.08 3kyiA1 MET 104 HG2 0.06 -0.14 -0.01 -0.04 2.63 2.49 3kyiA1 MET 104 HG3 0.02 0.10 -0.01 -0.04 2.56 2.63 3kyiA1 MET 104 HE3 0.08 -0.02 -0.11 -0.04 2.10 2.01 3kyiA1 LEU 105 H 0.14 0.66 -0.10 -0.55 8.37 8.52 3kyiA1 LEU 105 HA 0.21 -0.01 0.42 -0.75 4.35 4.23 3kyiA1 LEU 105 HB2 0.39 0.03 0.12 -0.04 1.64 2.14 3kyiA1 LEU 105 HB3 0.11 0.10 0.19 -0.04 1.64 2.00 3kyiA1 LEU 105 HG 0.00 -0.02 -0.20 -0.04 1.64 1.38 3kyiA1 LEU 105 HD13 -0.42 0.01 0.01 -0.04 0.93 0.49 3kyiA1 LEU 105 HD23 0.06 0.03 -0.12 -0.04 0.89 0.82 3kyiA1 GLU 106 H 0.06 0.48 -0.15 -0.55 8.60 8.45 3kyiA1 GLU 106 HA 0.06 0.04 0.42 -0.75 4.29 4.05 3kyiA1 GLU 106 HB2 0.03 0.08 0.16 -0.04 2.09 2.31 3kyiA1 GLU 106 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 3kyiA1 GLU 106 HG2 0.02 -0.04 0.05 -0.04 2.34 2.34 3kyiA1 GLU 106 HG3 0.02 0.07 0.10 -0.04 2.34 2.48 3kyiA1 GLU 107 H 0.06 0.34 -0.30 -0.55 8.60 8.15 3kyiA1 GLU 107 HA 0.02 0.06 0.50 -0.75 4.29 4.11 3kyiA1 GLU 107 HB2 0.03 0.17 0.17 -0.04 2.09 2.42 3kyiA1 GLU 107 HB3 0.05 0.01 0.15 -0.04 1.99 2.16 3kyiA1 GLU 107 HG2 0.01 0.02 -0.09 -0.04 2.34 2.23 3kyiA1 GLU 107 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 3kyiA1 THR 108 H 0.13 0.56 0.01 -0.55 8.28 8.44 3kyiA1 THR 108 HA 0.04 0.16 0.49 -0.75 4.39 4.32 3kyiA1 THR 108 HB 0.32 -0.04 0.00 -0.04 4.32 4.57 3kyiA1 THR 108 HG23 0.13 0.02 0.09 -0.04 1.22 1.42 3kyiA1 ALA 109 H 0.20 0.45 -0.26 -0.55 8.40 8.25 3kyiA1 ALA 109 HA 0.38 0.03 0.46 -0.75 4.34 4.46 3kyiA1 ALA 109 HB3 0.20 0.01 0.08 -0.04 1.41 1.66 3kyiA1 ALA 110 H 0.01 0.31 -0.17 -0.55 8.40 8.01 3kyiA1 ALA 110 HA -0.05 0.05 0.50 -0.75 4.34 4.08 3kyiA1 ALA 110 HB3 -0.02 0.00 0.12 -0.04 1.41 1.48 3kyiA1 SER 111 H -0.11 0.40 -0.08 -0.55 8.46 8.12 3kyiA1 SER 111 HA -0.14 0.10 0.65 -0.75 4.49 4.35 3kyiA1 SER 111 HB2 -0.10 -0.06 0.02 -0.04 3.95 3.78 3kyiA1 SER 111 HB3 -0.07 -0.05 0.06 -0.04 3.93 3.83 3kyiA1 ARG 112 H -0.51 0.38 -0.15 -0.55 8.46 7.63 3kyiA1 ARG 112 HA -2.23 0.07 0.33 -0.75 4.34 1.76 3kyiA1 ARG 112 HB2 -0.56 0.12 -0.01 -0.04 1.90 1.41 3kyiA1 ARG 112 HB3 -1.08 -0.08 0.21 -0.04 1.80 0.82 3kyiA1 ARG 112 HG2 -1.76 -0.02 0.05 -0.04 1.67 -0.10 3kyiA1 ARG 112 HG3 -0.61 0.12 -0.20 -0.04 1.67 0.93 3kyiA1 ARG 112 HD2 -0.36 -0.01 -0.03 -0.04 3.22 2.78 3kyiA1 ARG 112 HD3 -0.65 -0.05 0.00 -0.04 3.22 2.47 3kyiA1 ALA 113 H -0.27 0.27 -0.00 -0.55 8.40 7.85 3kyiA1 ALA 113 HA 0.03 0.10 0.53 -0.75 4.34 4.24 3kyiA1 ALA 113 HB3 -0.06 0.01 -0.07 -0.04 1.41 1.25 3kyiA1 ASP 114 H 0.04 0.14 0.12 -0.55 8.40 8.14 3kyiA1 ASP 114 HA 0.07 0.02 0.47 -0.75 4.63 4.43 3kyiA1 ASP 114 HB2 0.04 0.12 0.19 -0.04 2.71 3.01 3kyiA1 ASP 114 HB3 0.02 0.09 0.04 -0.04 2.70 2.81 3kyiA1 VAL 115 H 0.05 -0.02 0.16 -0.55 8.24 7.88 3kyiA1 VAL 115 HA 0.02 0.24 0.72 -0.75 4.13 4.36 3kyiA1 VAL 115 HB 0.03 -0.18 0.11 -0.04 2.12 2.04 3kyiA1 VAL 115 HG13 0.05 0.05 0.02 -0.04 0.97 1.05 3kyiA1 VAL 115 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.94 3kyiA1 GLU 116 H 0.02 0.14 0.15 -0.55 8.60 8.36 3kyiA1 GLU 116 HA 0.01 0.20 0.50 -0.75 4.29 4.26 3kyiA1 GLU 116 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 3kyiA1 GLU 116 HB3 0.01 -0.18 0.07 -0.04 1.99 1.85 3kyiA1 GLU 116 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 3kyiA1 GLU 116 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 3kyiA1 GLY 117 H 0.02 0.03 -0.07 -0.55 8.43 7.87 3kyiA1 GLY 117 HA2 0.03 -0.01 0.19 -0.51 4.01 3.72 3kyiA1 GLY 117 HA3 0.03 0.22 0.37 -0.51 4.01 4.11 3kyiA1 THR 118 H 0.02 0.07 -0.19 -0.55 8.28 7.63 3kyiA1 THR 118 HA 0.02 0.18 0.50 -0.75 4.39 4.34 3kyiA1 THR 118 HB 0.02 0.07 0.03 -0.04 4.32 4.39 3kyiA1 THR 118 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 3kyiA1 GLY 119 H 0.02 0.04 -0.07 -0.55 8.43 7.88 3kyiA1 GLY 119 HA2 0.03 0.17 0.46 -0.51 4.01 4.16 3kyiA1 GLY 119 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 3kyiA1 SER 120 H 0.03 0.21 -0.68 -0.55 8.46 7.47 3kyiA1 SER 120 HA 0.04 0.19 0.79 -0.75 4.49 4.75 3kyiA1 SER 120 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 3kyiA1 SER 120 HB3 0.00 0.04 -0.08 -0.04 3.93 3.84 3kyiA1 GLU 121 H 0.04 0.31 -0.15 -0.55 8.60 8.26 3kyiA1 GLU 121 HA 0.04 0.08 0.44 -0.75 4.29 4.10 3kyiA1 GLU 121 HB2 0.03 0.14 0.16 -0.04 2.09 2.38 3kyiA1 GLU 121 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 3kyiA1 GLU 121 HG2 0.03 -0.02 0.08 -0.04 2.34 2.38 3kyiA1 GLU 121 HG3 0.03 0.14 0.22 -0.04 2.34 2.69 3kyiA1 ALA 122 H 0.08 0.14 -0.25 -0.55 8.40 7.82 3kyiA1 ALA 122 HA 0.04 0.12 0.46 -0.75 4.34 4.21 3kyiA1 ALA 122 HB3 0.08 0.04 0.02 -0.04 1.41 1.50 3kyiA1 LEU 123 H 0.15 0.15 -0.28 -0.55 8.37 7.84 3kyiA1 LEU 123 HA 0.20 0.08 0.46 -0.75 4.35 4.34 3kyiA1 LEU 123 HB2 0.32 0.02 0.05 -0.04 1.64 1.99 3kyiA1 LEU 123 HB3 0.10 0.14 0.13 -0.04 1.64 1.97 3kyiA1 LEU 123 HG 0.08 0.00 -0.26 -0.04 1.64 1.43 3kyiA1 LEU 123 HD13 0.23 -0.01 -0.03 -0.04 0.93 1.08 3kyiA1 LEU 123 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 3kyiA1 MET 124 H 0.07 0.37 -0.10 -0.55 8.47 8.27 3kyiA1 MET 124 HA 0.05 0.05 0.44 -0.75 4.52 4.30 3kyiA1 MET 124 HB2 0.04 0.09 0.15 -0.04 2.15 2.39 3kyiA1 MET 124 HB3 0.04 0.02 0.01 -0.04 2.03 2.06 3kyiA1 MET 124 HG2 0.05 0.04 0.05 -0.04 2.63 2.73 3kyiA1 MET 124 HG3 0.04 0.01 -0.01 -0.04 2.56 2.56 3kyiA1 MET 124 HE3 0.05 0.00 -0.06 -0.04 2.10 2.05 3kyiA1 ASP 125 H 0.04 0.35 -0.28 -0.55 8.40 7.97 3kyiA1 ASP 125 HA 0.02 0.06 0.51 -0.75 4.63 4.47 3kyiA1 ASP 125 HB2 0.03 0.10 0.12 -0.04 2.71 2.91 3kyiA1 ASP 125 HB3 0.02 0.08 0.05 -0.04 2.70 2.81 3kyiA1 GLN 126 H 0.04 0.32 -0.23 -0.55 8.47 8.05 3kyiA1 GLN 126 HA 0.00 0.03 0.43 -0.75 4.36 4.07 3kyiA1 GLN 126 HB2 0.06 0.03 0.30 -0.04 2.15 2.50 3kyiA1 GLN 126 HB3 0.03 -0.03 -0.00 -0.04 2.02 1.98 3kyiA1 GLN 126 HG2 -0.05 -0.03 0.05 -0.04 2.40 2.32 3kyiA1 GLN 126 HG3 -0.03 0.03 0.05 -0.04 2.39 2.40 3kyiA1 GLN 126 HE21 -0.44 -0.02 -0.06 -0.04 6.97 6.41 3kyiA1 GLN 126 HE22 -0.13 0.01 -0.05 -0.04 7.69 7.48 3kyiA1 LEU 127 H 0.04 0.58 -0.13 -0.55 8.37 8.32 3kyiA1 LEU 127 HA 0.02 0.02 0.45 -0.75 4.35 4.09 3kyiA1 LEU 127 HB2 0.03 0.10 0.15 -0.04 1.64 1.89 3kyiA1 LEU 127 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 3kyiA1 LEU 127 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 3kyiA1 LEU 127 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 3kyiA1 LEU 127 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.71 3kyiA1 ARG 128 H 0.02 0.47 -0.12 -0.55 8.46 8.28 3kyiA1 ARG 128 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 3kyiA1 ARG 128 HB2 0.02 0.27 0.24 -0.04 1.90 2.39 3kyiA1 ARG 128 HB3 0.02 0.04 0.03 -0.04 1.80 1.85 3kyiA1 ARG 128 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 3kyiA1 ARG 128 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 3kyiA1 ARG 128 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 3kyiA1 ARG 128 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3kyiA1 SER 129 H 0.01 0.50 -0.31 -0.55 8.46 8.12 3kyiA1 SER 129 HA 0.01 0.02 0.41 -0.75 4.49 4.17 3kyiA1 SER 129 HB2 0.00 0.08 0.13 -0.04 3.95 4.12 3kyiA1 SER 129 HB3 0.00 0.12 0.15 -0.04 3.93 4.17 3kyiA1 LYS 130 H 0.01 0.37 -0.15 -0.55 8.42 8.10 3kyiA1 LYS 130 HA 0.00 0.03 0.44 -0.75 4.32 4.04 3kyiA1 LYS 130 HB2 0.00 0.04 0.11 -0.04 1.87 1.99 3kyiA1 LYS 130 HB3 0.01 0.08 0.11 -0.04 1.79 1.94 3kyiA1 LYS 130 HG2 0.01 -0.05 -0.06 -0.04 1.46 1.32 3kyiA1 LYS 130 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 3kyiA1 LYS 130 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3kyiA1 LYS 130 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 3kyiA1 LYS 130 HE2 0.00 -0.10 -0.03 -0.04 2.99 2.82 3kyiA1 LYS 130 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 3kyiA1 ILE 131 H 0.01 0.54 -0.05 -0.55 8.25 8.20 3kyiA1 ILE 131 HA 0.01 0.02 0.37 -0.75 4.18 3.82 3kyiA1 ILE 131 HB 0.01 0.06 0.11 -0.04 1.89 2.03 3kyiA1 ILE 131 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.35 3kyiA1 ILE 131 HG13 0.00 0.00 0.06 -0.04 1.21 1.23 3kyiA1 ILE 131 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 3kyiA1 ILE 131 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 3kyiA1 ALA 132 H 0.01 0.45 -0.25 -0.55 8.40 8.06 3kyiA1 ALA 132 HA 0.01 0.01 0.43 -0.75 4.34 4.03 3kyiA1 ALA 132 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3kyiA1 ARG 133 H 0.00 0.37 -0.12 -0.55 8.46 8.16 3kyiA1 ARG 133 HA 0.00 0.01 0.39 -0.75 4.34 3.99 3kyiA1 ARG 133 HB2 0.00 0.04 0.20 -0.04 1.90 2.11 3kyiA1 ARG 133 HB3 0.00 -0.06 0.01 -0.04 1.80 1.72 3kyiA1 ARG 133 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 3kyiA1 ARG 133 HG3 0.00 0.11 0.07 -0.04 1.67 1.81 3kyiA1 ARG 133 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3kyiA1 ARG 133 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 3kyiA1 CYS 134 H 0.00 0.42 -0.24 -0.55 8.50 8.14 3kyiA1 CYS 134 HA 0.00 0.04 0.57 -0.75 4.58 4.44 3kyiA1 CYS 134 HB2 0.01 0.06 0.07 -0.04 2.97 3.07 3kyiA1 CYS 134 HB3 0.00 -0.03 0.01 -0.04 2.97 2.91 3kyiA1 SER 135 H 0.00 0.28 -0.27 -0.55 8.46 7.93 3kyiA1 SER 135 HA 0.00 0.12 0.52 -0.75 4.49 4.38 3kyiA1 SER 135 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 3kyiA1 SER 135 HB3 0.01 -0.07 0.06 -0.04 3.93 3.88