============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 27 0.900 3.146 -10.905 8.298 -99.200 -91.000 TRP 37 1.040 -4.269 3.630 7.630 -99.200 -91.000 TRP6 37 1.020 -5.950 1.991 7.831 -99.200 -91.000 TYR 48 0.840 4.477 -1.029 -7.424 -99.200 -91.000 TYR 51 0.840 9.293 -7.929 -3.570 -99.200 -91.000 PHE 57 1.000 20.102 -5.580 -11.979 -99.200 -91.000 HIS 66 0.900 17.774 -16.578 -26.882 -99.200 -91.000 HIS 67 0.900 18.038 -19.443 -20.455 -99.200 -91.000 HIS 68 0.900 11.613 -18.643 -18.764 -99.200 -91.000 HIS 69 0.900 13.585 -10.504 -25.238 -99.200 -91.000 HIS 70 0.900 6.300 -13.071 -26.061 -99.200 -91.000 HIS 71 0.900 4.937 -15.518 -18.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js5A20 MET 1 HA -0.00 -0.11 0.27 -0.75 4.52 3.93 2js5A20 MET 1 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 2js5A20 MET 1 HB3 0.00 -0.01 -0.03 -0.04 2.03 1.95 2js5A20 MET 1 HG2 0.00 0.01 0.06 -0.04 2.63 2.66 2js5A20 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2js5A20 MET 1 HE3 0.00 -0.00 0.04 -0.04 2.10 2.10 2js5A20 SER 2 H -0.00 0.09 0.16 -0.55 8.46 8.16 2js5A20 SER 2 HA -0.00 0.23 0.87 -0.75 4.49 4.84 2js5A20 SER 2 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2js5A20 SER 2 HB3 -0.01 -0.00 0.13 -0.04 3.93 4.01 2js5A20 GLU 3 H -0.00 0.06 0.11 -0.55 8.60 8.22 2js5A20 GLU 3 HA -0.00 0.17 0.81 -0.75 4.29 4.52 2js5A20 GLU 3 HB2 -0.01 0.12 -0.11 -0.04 2.09 2.05 2js5A20 GLU 3 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 2js5A20 GLU 3 HG2 -0.01 -0.08 -0.08 -0.04 2.34 2.13 2js5A20 GLU 3 HG3 -0.02 0.09 -0.05 -0.04 2.34 2.32 2js5A20 GLY 4 H 0.01 0.27 0.04 -0.55 8.43 8.21 2js5A20 GLY 4 HA2 0.01 0.14 0.55 -0.51 4.01 4.19 2js5A20 GLY 4 HA3 0.02 0.06 0.40 -0.51 4.01 3.97 2js5A20 ALA 5 H 0.01 0.26 0.09 -0.55 8.40 8.22 2js5A20 ALA 5 HA 0.02 0.14 0.37 -0.75 4.34 4.12 2js5A20 ALA 5 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 2js5A20 GLU 6 H 0.02 0.10 -0.07 -0.55 8.60 8.10 2js5A20 GLU 6 HA 0.02 0.13 0.41 -0.75 4.29 4.10 2js5A20 GLU 6 HB2 0.02 -0.04 0.10 -0.04 2.09 2.12 2js5A20 GLU 6 HB3 0.01 0.08 -0.00 -0.04 1.99 2.05 2js5A20 GLU 6 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 2js5A20 GLU 6 HG3 0.01 -0.07 0.08 -0.04 2.34 2.32 2js5A20 GLU 7 H 0.03 0.09 -0.17 -0.55 8.60 8.00 2js5A20 GLU 7 HA 0.03 0.09 0.43 -0.75 4.29 4.08 2js5A20 GLU 7 HB2 0.03 -0.01 0.08 -0.04 2.09 2.14 2js5A20 GLU 7 HB3 0.05 0.09 0.03 -0.04 1.99 2.12 2js5A20 GLU 7 HG2 0.04 -0.00 -0.05 -0.04 2.34 2.29 2js5A20 GLU 7 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 2js5A20 LEU 8 H 0.06 0.33 -0.29 -0.55 8.37 7.93 2js5A20 LEU 8 HA 0.26 0.05 0.43 -0.75 4.35 4.33 2js5A20 LEU 8 HB2 0.06 0.20 0.19 -0.04 1.64 2.05 2js5A20 LEU 8 HB3 0.07 0.08 0.16 -0.04 1.64 1.91 2js5A20 LEU 8 HG 0.03 -0.00 0.06 -0.04 1.64 1.69 2js5A20 LEU 8 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 2js5A20 LEU 8 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.85 2js5A20 LYS 9 H 0.07 0.72 -0.04 -0.55 8.42 8.61 2js5A20 LYS 9 HA 0.08 0.02 0.41 -0.75 4.32 4.07 2js5A20 LYS 9 HB2 0.04 0.07 0.16 -0.04 1.87 2.10 2js5A20 LYS 9 HB3 0.03 0.07 0.20 -0.04 1.79 2.05 2js5A20 LYS 9 HG2 0.03 -0.03 -0.13 -0.04 1.46 1.29 2js5A20 LYS 9 HG3 0.04 -0.01 0.04 -0.04 1.46 1.48 2js5A20 LYS 9 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2js5A20 LYS 9 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2js5A20 LYS 9 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2js5A20 LYS 9 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2js5A20 ALA 10 H 0.03 0.66 -0.08 -0.55 8.40 8.46 2js5A20 ALA 10 HA 0.00 0.01 0.41 -0.75 4.34 4.01 2js5A20 ALA 10 HB3 0.00 0.02 0.11 -0.04 1.41 1.49 2js5A20 LYS 11 H 0.02 0.57 -0.23 -0.55 8.42 8.22 2js5A20 LYS 11 HA -0.11 0.01 0.49 -0.75 4.32 3.96 2js5A20 LYS 11 HB2 -0.03 0.06 0.15 -0.04 1.87 2.01 2js5A20 LYS 11 HB3 -0.04 0.10 0.23 -0.04 1.79 2.04 2js5A20 LYS 11 HG2 -0.32 -0.00 0.00 -0.04 1.46 1.10 2js5A20 LYS 11 HG3 -0.72 -0.02 -0.17 -0.04 1.46 0.51 2js5A20 LYS 11 HD2 -0.17 -0.05 0.09 -0.04 1.69 1.51 2js5A20 LYS 11 HD3 -0.10 0.01 0.03 -0.04 1.68 1.57 2js5A20 LYS 11 HE2 -0.14 0.02 -0.01 -0.04 2.99 2.82 2js5A20 LYS 11 HE3 -0.26 -0.01 -0.01 -0.04 2.99 2.66 2js5A20 LEU 12 H 0.02 0.78 0.06 -0.55 8.37 8.68 2js5A20 LEU 12 HA -0.19 0.01 0.44 -0.75 4.35 3.85 2js5A20 LEU 12 HB2 0.39 0.03 0.12 -0.04 1.64 2.14 2js5A20 LEU 12 HB3 0.12 0.07 0.15 -0.04 1.64 1.94 2js5A20 LEU 12 HG 0.06 -0.04 -0.15 -0.04 1.64 1.48 2js5A20 LEU 12 HD13 0.20 -0.02 0.05 -0.04 0.93 1.13 2js5A20 LEU 12 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.94 2js5A20 LYS 13 H -0.01 0.71 -0.19 -0.55 8.42 8.37 2js5A20 LYS 13 HA -0.01 -0.01 0.44 -0.75 4.32 3.98 2js5A20 LYS 13 HB2 0.00 0.12 0.13 -0.04 1.87 2.08 2js5A20 LYS 13 HB3 -0.02 0.10 0.17 -0.04 1.79 2.00 2js5A20 LYS 13 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 2js5A20 LYS 13 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.42 2js5A20 LYS 13 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2js5A20 LYS 13 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2js5A20 LYS 13 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2js5A20 LYS 13 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2js5A20 LYS 14 H -0.06 0.57 -0.15 -0.55 8.42 8.23 2js5A20 LYS 14 HA -0.05 -0.01 0.42 -0.75 4.32 3.92 2js5A20 LYS 14 HB2 -0.06 0.14 0.21 -0.04 1.87 2.12 2js5A20 LYS 14 HB3 -0.10 0.08 0.16 -0.04 1.79 1.90 2js5A20 LYS 14 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.28 2js5A20 LYS 14 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.41 2js5A20 LYS 14 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2js5A20 LYS 14 HD3 -0.06 0.00 0.00 -0.04 1.68 1.59 2js5A20 LYS 14 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 2js5A20 LYS 14 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 2js5A20 LEU 15 H -0.13 0.61 -0.10 -0.55 8.37 8.20 2js5A20 LEU 15 HA -0.13 0.00 0.47 -0.75 4.35 3.95 2js5A20 LEU 15 HB2 -0.17 0.10 0.19 -0.04 1.64 1.72 2js5A20 LEU 15 HB3 -0.15 -0.02 0.04 -0.04 1.64 1.47 2js5A20 LEU 15 HG -0.26 0.21 0.08 -0.04 1.64 1.63 2js5A20 LEU 15 HD13 -0.47 -0.02 -0.08 -0.04 0.93 0.32 2js5A20 LEU 15 HD23 -0.15 -0.02 -0.00 -0.04 0.89 0.68 2js5A20 ASN 16 H -0.08 0.72 -0.11 -0.55 8.53 8.51 2js5A20 ASN 16 HA -0.09 -0.01 0.41 -0.75 4.76 4.31 2js5A20 ASN 16 HB2 -0.01 0.07 0.14 -0.04 2.88 3.04 2js5A20 ASN 16 HB3 -0.03 0.07 0.22 -0.04 2.79 3.02 2js5A20 ASN 16 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 2js5A20 ASN 16 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.72 2js5A20 ALA 17 H -0.06 0.85 -0.01 -0.55 8.40 8.63 2js5A20 ALA 17 HA -0.04 -0.00 0.41 -0.75 4.34 3.96 2js5A20 ALA 17 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2js5A20 GLN 18 H -0.08 0.59 -0.17 -0.55 8.47 8.25 2js5A20 GLN 18 HA -0.06 -0.00 0.44 -0.75 4.36 3.98 2js5A20 GLN 18 HB2 -0.07 0.11 0.17 -0.04 2.15 2.32 2js5A20 GLN 18 HB3 -0.11 0.09 0.17 -0.04 2.02 2.12 2js5A20 GLN 18 HG2 -0.08 -0.04 -0.08 -0.04 2.40 2.16 2js5A20 GLN 18 HG3 -0.05 -0.04 0.06 -0.04 2.39 2.32 2js5A20 GLN 18 HE21 -0.08 0.01 -0.03 -0.04 6.97 6.83 2js5A20 GLN 18 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.57 2js5A20 ALA 19 H -0.19 0.63 -0.14 -0.55 8.40 8.15 2js5A20 ALA 19 HA -0.35 -0.00 0.45 -0.75 4.34 3.68 2js5A20 ALA 19 HB3 -0.94 0.04 0.07 -0.04 1.41 0.54 2js5A20 THR 20 H -0.13 0.67 -0.12 -0.55 8.28 8.15 2js5A20 THR 20 HA 0.08 0.00 0.45 -0.75 4.39 4.16 2js5A20 THR 20 HB -0.02 0.09 0.14 -0.04 4.32 4.49 2js5A20 THR 20 HG23 0.02 -0.03 0.01 -0.04 1.22 1.19 2js5A20 ALA 21 H -0.05 0.53 -0.27 -0.55 8.40 8.06 2js5A20 ALA 21 HA -0.00 0.02 0.54 -0.75 4.34 4.13 2js5A20 ALA 21 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 2js5A20 LEU 22 H -0.04 0.63 -0.04 -0.55 8.37 8.38 2js5A20 LEU 22 HA 0.01 -0.03 0.45 -0.75 4.35 4.02 2js5A20 LEU 22 HB2 -0.06 0.18 0.21 -0.04 1.64 1.93 2js5A20 LEU 22 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 2js5A20 LEU 22 HG -0.02 -0.03 -0.16 -0.04 1.64 1.38 2js5A20 LEU 22 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 2js5A20 LEU 22 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.83 2js5A20 LYS 23 H 0.05 0.42 -0.43 -0.55 8.42 7.90 2js5A20 LYS 23 HA 0.11 0.00 0.42 -0.75 4.32 4.10 2js5A20 LYS 23 HB2 0.21 0.02 0.14 -0.04 1.87 2.19 2js5A20 LYS 23 HB3 0.08 0.37 0.23 -0.04 1.79 2.43 2js5A20 LYS 23 HG2 0.01 -0.01 -0.26 -0.04 1.46 1.16 2js5A20 LYS 23 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 2js5A20 LYS 23 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 2js5A20 LYS 23 HD3 0.05 0.04 0.05 -0.04 1.68 1.78 2js5A20 LYS 23 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2js5A20 LYS 23 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2js5A20 MET 24 H 0.04 0.43 -0.11 -0.55 8.47 8.28 2js5A20 MET 24 HA 0.07 0.06 0.48 -0.75 4.52 4.37 2js5A20 MET 24 HB2 0.05 -0.03 0.08 -0.04 2.15 2.21 2js5A20 MET 24 HB3 0.02 0.02 0.12 -0.04 2.03 2.14 2js5A20 MET 24 HG2 0.02 0.20 0.26 -0.04 2.63 3.06 2js5A20 MET 24 HG3 0.03 -0.02 -0.03 -0.04 2.56 2.50 2js5A20 MET 24 HE3 0.00 -0.02 0.04 -0.04 2.10 2.09 2js5A20 ASP 25 H 0.03 0.46 -0.17 -0.55 8.40 8.18 2js5A20 ASP 25 HA 0.02 0.05 0.50 -0.75 4.63 4.44 2js5A20 ASP 25 HB2 0.01 0.08 0.18 -0.04 2.71 2.94 2js5A20 ASP 25 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.61 2js5A20 LEU 26 H 0.04 0.81 -0.05 -0.55 8.37 8.63 2js5A20 LEU 26 HA -0.00 -0.03 0.45 -0.75 4.35 4.01 2js5A20 LEU 26 HB2 0.04 0.04 0.09 -0.04 1.64 1.76 2js5A20 LEU 26 HB3 0.05 0.15 0.14 -0.04 1.64 1.94 2js5A20 LEU 26 HG 0.00 -0.01 -0.15 -0.04 1.64 1.44 2js5A20 LEU 26 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2js5A20 LEU 26 HD23 0.03 0.00 -0.03 -0.04 0.89 0.86 2js5A20 HIS 27 H 0.12 0.44 -0.28 -0.55 8.41 8.15 2js5A20 HIS 27 HA -0.02 0.01 0.41 -0.75 4.63 4.28 2js5A20 HIS 27 HB2 -0.00 0.06 0.15 -0.04 3.26 3.43 2js5A20 HIS 27 HB3 -0.00 0.16 0.20 -0.04 3.20 3.51 2js5A20 HIS 27 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.92 2js5A20 HIS 27 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.65 2js5A20 ASP 28 H 0.04 0.50 -0.20 -0.55 8.40 8.19 2js5A20 ASP 28 HA -0.17 0.04 0.42 -0.75 4.63 4.16 2js5A20 ASP 28 HB2 0.01 0.04 0.13 -0.04 2.71 2.86 2js5A20 ASP 28 HB3 -0.01 0.08 0.14 -0.04 2.70 2.86 2js5A20 LEU 29 H -0.04 0.51 -0.22 -0.55 8.37 8.07 2js5A20 LEU 29 HA -0.04 0.03 0.44 -0.75 4.35 4.03 2js5A20 LEU 29 HB2 -0.03 0.03 0.10 -0.04 1.64 1.70 2js5A20 LEU 29 HB3 -0.05 0.10 0.19 -0.04 1.64 1.83 2js5A20 LEU 29 HG -0.09 0.02 -0.27 -0.04 1.64 1.25 2js5A20 LEU 29 HD13 -0.02 0.03 0.01 -0.04 0.93 0.90 2js5A20 LEU 29 HD23 -0.06 -0.04 -0.19 -0.04 0.89 0.56 2js5A20 ALA 30 H -0.09 0.69 -0.05 -0.55 8.40 8.41 2js5A20 ALA 30 HA -0.16 -0.01 0.40 -0.75 4.34 3.82 2js5A20 ALA 30 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 2js5A20 GLU 31 H -0.15 0.27 -0.59 -0.55 8.60 7.58 2js5A20 GLU 31 HA -0.11 0.02 0.54 -0.75 4.29 3.99 2js5A20 GLU 31 HB2 -0.35 0.13 0.14 -0.04 2.09 1.97 2js5A20 GLU 31 HB3 -0.15 0.16 0.13 -0.04 1.99 2.09 2js5A20 GLU 31 HG2 -0.13 -0.06 0.02 -0.04 2.34 2.13 2js5A20 GLU 31 HG3 -0.08 -0.01 -0.00 -0.04 2.34 2.21 2js5A20 ASP 32 H -0.07 0.35 -0.40 -0.55 8.40 7.74 2js5A20 ASP 32 HA -0.01 0.11 0.64 -0.75 4.63 4.61 2js5A20 ASP 32 HB2 -0.02 0.00 0.08 -0.04 2.71 2.72 2js5A20 ASP 32 HB3 -0.01 0.07 0.13 -0.04 2.70 2.84 2js5A20 LEU 33 H -0.03 0.20 -0.81 -0.55 8.37 7.19 2js5A20 LEU 33 HA 0.04 0.04 0.36 -0.75 4.35 4.03 2js5A20 LEU 33 HB2 0.00 0.09 0.05 -0.04 1.64 1.75 2js5A20 LEU 33 HB3 0.11 -0.05 0.07 -0.04 1.64 1.73 2js5A20 LEU 33 HG -0.15 0.16 0.19 -0.04 1.64 1.80 2js5A20 LEU 33 HD13 -0.12 -0.03 0.07 -0.04 0.93 0.81 2js5A20 LEU 33 HD23 -0.49 -0.03 0.06 -0.04 0.89 0.39 2js5A20 PRO 34 HA 0.35 -0.06 0.26 -0.51 4.44 4.48 2js5A20 PRO 34 HB2 0.09 0.15 0.27 -0.04 2.28 2.76 2js5A20 PRO 34 HB3 0.06 -0.03 0.21 -0.04 2.02 2.22 2js5A20 PRO 34 HG2 0.14 0.07 -0.04 -0.04 2.03 2.16 2js5A20 PRO 34 HG3 0.16 -0.01 0.10 -0.04 2.03 2.24 2js5A20 PRO 34 HD2 0.27 0.12 -0.03 -0.04 3.68 4.00 2js5A20 PRO 34 HD3 0.89 0.04 0.19 -0.04 3.65 4.74 2js5A20 THR 35 H 0.15 0.35 -0.47 -0.55 8.28 7.75 2js5A20 THR 35 HA 0.10 -0.01 0.41 -0.75 4.39 4.14 2js5A20 THR 35 HB 0.04 0.18 0.10 -0.04 4.32 4.60 2js5A20 THR 35 HG23 0.04 -0.05 0.12 -0.04 1.22 1.28 2js5A20 GLY 36 H 0.08 0.17 0.12 -0.55 8.43 8.26 2js5A20 GLY 36 HA2 0.06 -0.02 0.35 -0.51 4.01 3.90 2js5A20 GLY 36 HA3 0.04 0.21 0.38 -0.51 4.01 4.14 2js5A20 TRP 37 H 0.27 0.09 -0.75 -0.55 7.97 7.03 2js5A20 TRP 37 HA -0.00 0.15 0.30 -0.75 4.62 4.32 2js5A20 TRP 37 HB2 -0.01 0.05 -0.06 -0.04 3.23 3.18 2js5A20 TRP 37 HB3 -0.00 -0.02 -0.05 -0.04 3.23 3.12 2js5A20 TRP 37 HD1 -0.00 -0.04 -0.20 -0.04 7.22 6.93 2js5A20 TRP 37 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 2js5A20 TRP 37 HE3 -0.01 -0.03 0.09 -0.04 7.59 7.60 2js5A20 TRP 37 HZ2 -0.00 0.00 0.01 -0.04 7.44 7.40 2js5A20 TRP 37 HZ3 -0.01 0.04 0.07 -0.04 7.13 7.19 2js5A20 TRP 37 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 2js5A20 ASN 38 H 0.20 0.06 -0.33 -0.55 8.53 7.92 2js5A20 ASN 38 HA 0.17 0.11 0.38 -0.75 4.76 4.66 2js5A20 ASN 38 HB2 0.09 0.02 0.06 -0.04 2.88 3.01 2js5A20 ASN 38 HB3 0.07 -0.01 -0.00 -0.04 2.79 2.81 2js5A20 ASN 38 HD21 0.04 -0.00 -0.04 -0.04 7.03 6.99 2js5A20 ASN 38 HD22 0.03 0.02 -0.03 -0.04 7.74 7.73 2js5A20 ARG 39 H 0.07 0.41 -0.46 -0.55 8.46 7.92 2js5A20 ARG 39 HA 0.02 0.06 0.42 -0.75 4.34 4.09 2js5A20 ARG 39 HB2 0.02 0.24 0.15 -0.04 1.90 2.27 2js5A20 ARG 39 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2js5A20 ARG 39 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 2js5A20 ARG 39 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.59 2js5A20 ARG 39 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 2js5A20 ARG 39 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 2js5A20 ILE 40 H -0.01 0.41 -0.49 -0.55 8.25 7.61 2js5A20 ILE 40 HA -0.10 0.04 0.32 -0.75 4.18 3.69 2js5A20 ILE 40 HB -0.15 0.16 0.17 -0.04 1.89 2.04 2js5A20 ILE 40 HG12 -0.31 -0.02 -0.00 -0.04 1.49 1.12 2js5A20 ILE 40 HG13 -0.27 0.02 0.11 -0.04 1.21 1.03 2js5A20 ILE 40 HG23 -0.19 -0.01 -0.13 -0.04 0.93 0.56 2js5A20 ILE 40 HD13 -1.25 0.00 0.04 -0.04 0.88 -0.37 2js5A20 MET 41 H 0.01 0.28 -0.18 -0.55 8.47 8.03 2js5A20 MET 41 HA -0.01 0.05 0.26 -0.75 4.52 4.07 2js5A20 MET 41 HB2 0.02 0.07 0.05 -0.04 2.15 2.25 2js5A20 MET 41 HB3 0.01 0.01 0.05 -0.04 2.03 2.05 2js5A20 MET 41 HG2 0.05 0.02 0.06 -0.04 2.63 2.72 2js5A20 MET 41 HG3 0.04 0.03 0.03 -0.04 2.56 2.62 2js5A20 MET 41 HE3 -0.01 0.00 0.02 -0.04 2.10 2.08 2js5A20 GLU 42 H 0.00 0.21 -0.49 -0.55 8.60 7.78 2js5A20 GLU 42 HA 0.01 0.10 0.54 -0.75 4.29 4.18 2js5A20 GLU 42 HB2 0.01 0.00 0.09 -0.04 2.09 2.16 2js5A20 GLU 42 HB3 0.00 0.08 0.20 -0.04 1.99 2.23 2js5A20 GLU 42 HG2 0.00 -0.01 -0.21 -0.04 2.34 2.08 2js5A20 GLU 42 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2js5A20 VAL 43 H -0.01 0.54 0.11 -0.55 8.24 8.34 2js5A20 VAL 43 HA 0.00 0.02 0.36 -0.75 4.13 3.76 2js5A20 VAL 43 HB -0.02 0.07 0.11 -0.04 2.12 2.24 2js5A20 VAL 43 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.83 2js5A20 VAL 43 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 2js5A20 ALA 44 H -0.01 0.60 -0.15 -0.55 8.40 8.29 2js5A20 ALA 44 HA 0.03 0.03 0.36 -0.75 4.34 4.00 2js5A20 ALA 44 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2js5A20 GLU 45 H 0.01 0.36 -0.33 -0.55 8.60 8.09 2js5A20 GLU 45 HA 0.04 0.01 0.41 -0.75 4.29 3.99 2js5A20 GLU 45 HB2 0.00 0.18 0.24 -0.04 2.09 2.47 2js5A20 GLU 45 HB3 0.02 0.08 0.22 -0.04 1.99 2.27 2js5A20 GLU 45 HG2 0.04 -0.05 -0.09 -0.04 2.34 2.19 2js5A20 GLU 45 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2js5A20 LYS 46 H 0.03 0.56 -0.08 -0.55 8.42 8.38 2js5A20 LYS 46 HA 0.02 0.01 0.42 -0.75 4.32 4.02 2js5A20 LYS 46 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 2js5A20 LYS 46 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.73 2js5A20 LYS 46 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2js5A20 LYS 46 HG3 0.01 0.20 0.09 -0.04 1.46 1.72 2js5A20 LYS 46 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2js5A20 LYS 46 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 2js5A20 LYS 46 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2js5A20 LYS 46 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 2js5A20 THR 47 H 0.05 0.56 -0.17 -0.55 8.28 8.17 2js5A20 THR 47 HA 0.02 0.00 0.46 -0.75 4.39 4.11 2js5A20 THR 47 HB 0.11 0.10 0.15 -0.04 4.32 4.64 2js5A20 THR 47 HG23 0.23 -0.02 -0.09 -0.04 1.22 1.30 2js5A20 TYR 48 H 0.19 0.61 -0.13 -0.55 8.29 8.41 2js5A20 TYR 48 HA 0.10 0.01 0.43 -0.75 4.56 4.35 2js5A20 TYR 48 HB2 0.03 0.06 0.14 -0.04 3.06 3.25 2js5A20 TYR 48 HB3 0.02 0.09 0.21 -0.04 2.98 3.26 2js5A20 TYR 48 HD2 0.02 0.02 -0.08 -0.04 7.15 7.07 2js5A20 TYR 48 HE2 0.01 0.00 -0.02 -0.04 6.85 6.79 2js5A20 GLU 49 H 0.18 0.75 0.03 -0.55 8.60 9.00 2js5A20 GLU 49 HA 0.07 -0.02 0.39 -0.75 4.29 3.98 2js5A20 GLU 49 HB2 0.05 0.13 0.20 -0.04 2.09 2.43 2js5A20 GLU 49 HB3 0.03 -0.04 0.01 -0.04 1.99 1.94 2js5A20 GLU 49 HG2 0.15 0.05 0.09 -0.04 2.34 2.60 2js5A20 GLU 49 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 2js5A20 ALA 50 H -0.02 0.60 -0.25 -0.55 8.40 8.18 2js5A20 ALA 50 HA -0.10 0.00 0.44 -0.75 4.34 3.93 2js5A20 ALA 50 HB3 -0.20 0.04 0.13 -0.04 1.41 1.34 2js5A20 TYR 51 H -0.05 0.58 -0.02 -0.55 8.29 8.25 2js5A20 TYR 51 HA -0.06 0.02 0.50 -0.75 4.56 4.26 2js5A20 TYR 51 HB2 -0.13 0.16 0.20 -0.04 3.06 3.25 2js5A20 TYR 51 HB3 -0.11 -0.05 0.04 -0.04 2.98 2.82 2js5A20 TYR 51 HD2 -0.04 0.06 0.04 -0.04 7.15 7.18 2js5A20 TYR 51 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 2js5A20 ARG 52 H -0.12 0.73 -0.11 -0.55 8.46 8.40 2js5A20 ARG 52 HA -0.15 0.01 0.48 -0.75 4.34 3.93 2js5A20 ARG 52 HB2 -0.51 0.04 0.09 -0.04 1.90 1.48 2js5A20 ARG 52 HB3 -0.11 0.07 0.23 -0.04 1.80 1.94 2js5A20 ARG 52 HG2 -0.02 -0.01 -0.24 -0.04 1.67 1.36 2js5A20 ARG 52 HG3 -0.08 -0.03 0.01 -0.04 1.67 1.53 2js5A20 ARG 52 HD2 0.17 -0.01 -0.03 -0.04 3.22 3.31 2js5A20 ARG 52 HD3 0.07 0.00 -0.00 -0.04 3.22 3.25 2js5A20 GLN 53 H -0.04 0.79 0.01 -0.55 8.47 8.68 2js5A20 GLN 53 HA 0.02 -0.00 0.44 -0.75 4.36 4.06 2js5A20 GLN 53 HB2 -0.03 0.29 0.23 -0.04 2.15 2.59 2js5A20 GLN 53 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.89 2js5A20 GLN 53 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 2js5A20 GLN 53 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 2js5A20 GLN 53 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2js5A20 GLN 53 HE22 0.03 -0.06 0.05 -0.04 7.69 7.66 2js5A20 LEU 54 H -0.02 0.47 -0.37 -0.55 8.37 7.90 2js5A20 LEU 54 HA 0.02 -0.00 0.48 -0.75 4.35 4.10 2js5A20 LEU 54 HB2 -0.07 0.27 0.15 -0.04 1.64 1.95 2js5A20 LEU 54 HB3 0.06 0.10 0.21 -0.04 1.64 1.96 2js5A20 LEU 54 HG -0.00 -0.04 0.02 -0.04 1.64 1.57 2js5A20 LEU 54 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 2js5A20 LEU 54 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.74 2js5A20 ASP 55 H 0.03 0.70 -0.04 -0.55 8.40 8.53 2js5A20 ASP 55 HA 0.03 0.01 0.46 -0.75 4.63 4.38 2js5A20 ASP 55 HB2 0.00 0.04 0.15 -0.04 2.71 2.87 2js5A20 ASP 55 HB3 -0.01 0.10 0.16 -0.04 2.70 2.90 2js5A20 GLU 56 H 0.03 0.57 -0.15 -0.55 8.60 8.50 2js5A20 GLU 56 HA 0.02 0.04 0.53 -0.75 4.29 4.13 2js5A20 GLU 56 HB2 0.04 0.09 0.17 -0.04 2.09 2.36 2js5A20 GLU 56 HB3 0.05 -0.03 0.03 -0.04 1.99 2.00 2js5A20 GLU 56 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 2js5A20 GLU 56 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2js5A20 PHE 57 H 0.18 0.44 -0.38 -0.55 8.34 8.03 2js5A20 PHE 57 HA 0.00 0.05 0.65 -0.75 4.62 4.57 2js5A20 PHE 57 HB2 -0.01 0.17 0.18 -0.04 3.15 3.46 2js5A20 PHE 57 HB3 -0.01 0.10 0.19 -0.04 3.06 3.31 2js5A20 PHE 57 HD2 -0.00 0.02 -0.01 -0.04 7.28 7.25 2js5A20 PHE 57 HE2 0.00 0.04 0.04 -0.04 7.38 7.42 2js5A20 PHE 57 HZ 0.00 -0.04 0.05 -0.04 7.32 7.29 2js5A20 ARG 58 H 0.13 0.61 0.02 -0.55 8.46 8.66 2js5A20 ARG 58 HA 0.02 -0.00 0.46 -0.75 4.34 4.06 2js5A20 ARG 58 HB2 0.04 -0.04 0.07 -0.04 1.90 1.92 2js5A20 ARG 58 HB3 0.08 0.05 0.12 -0.04 1.80 2.01 2js5A20 ARG 58 HG2 0.04 -0.07 0.35 -0.04 1.67 1.95 2js5A20 ARG 58 HG3 0.01 0.07 -0.08 -0.04 1.67 1.63 2js5A20 ARG 58 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 2js5A20 ARG 58 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 2js5A20 LYS 59 H 0.01 0.66 -0.17 -0.55 8.42 8.37 2js5A20 LYS 59 HA 0.01 0.06 0.47 -0.75 4.32 4.10 2js5A20 LYS 59 HB2 0.00 0.08 0.17 -0.04 1.87 2.08 2js5A20 LYS 59 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.72 2js5A20 LYS 59 HG2 -0.01 0.18 0.08 -0.04 1.46 1.66 2js5A20 LYS 59 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.33 2js5A20 LYS 59 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 2js5A20 LYS 59 HD3 -0.02 0.00 0.02 -0.04 1.68 1.65 2js5A20 LYS 59 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2js5A20 LYS 59 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 2js5A20 SER 60 H -0.06 0.34 -0.37 -0.55 8.46 7.83 2js5A20 SER 60 HA -0.03 0.04 0.42 -0.75 4.49 4.16 2js5A20 SER 60 HB2 -0.09 0.11 0.19 -0.04 3.95 4.12 2js5A20 SER 60 HB3 -0.29 0.12 0.21 -0.04 3.93 3.93 2js5A20 THR 61 H -0.18 0.49 -0.08 -0.55 8.28 7.96 2js5A20 THR 61 HA -0.10 0.01 0.36 -0.75 4.39 3.92 2js5A20 THR 61 HB -0.21 -0.01 0.10 -0.04 4.32 4.16 2js5A20 THR 61 HG23 -0.04 0.05 0.08 -0.04 1.22 1.26 2js5A20 ALA 62 H -0.01 0.57 -0.27 -0.55 8.40 8.14 2js5A20 ALA 62 HA 0.07 -0.02 0.48 -0.75 4.34 4.11 2js5A20 ALA 62 HB3 0.08 0.10 0.09 -0.04 1.41 1.63 2js5A20 SER 63 H 0.04 0.51 -0.25 -0.55 8.46 8.22 2js5A20 SER 63 HA 0.15 -0.02 0.43 -0.75 4.49 4.29 2js5A20 SER 63 HB2 0.06 0.14 0.22 -0.04 3.95 4.33 2js5A20 SER 63 HB3 0.13 -0.08 0.06 -0.04 3.93 4.01 2js5A20 LEU 64 H -0.01 0.47 -0.10 -0.55 8.37 8.18 2js5A20 LEU 64 HA -0.03 0.07 0.48 -0.75 4.35 4.11 2js5A20 LEU 64 HB2 -0.04 0.06 0.14 -0.04 1.64 1.75 2js5A20 LEU 64 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.53 2js5A20 LEU 64 HG -0.04 -0.05 0.01 -0.04 1.64 1.52 2js5A20 LEU 64 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 2js5A20 LEU 64 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 2js5A20 GLU 65 H -0.02 0.38 -0.36 -0.55 8.60 8.06 2js5A20 GLU 65 HA -0.08 0.04 0.58 -0.75 4.29 4.07 2js5A20 GLU 65 HB2 0.00 0.14 0.15 -0.04 2.09 2.34 2js5A20 GLU 65 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2js5A20 GLU 65 HG2 -0.15 -0.01 0.07 -0.04 2.34 2.21 2js5A20 GLU 65 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 2js5A20 HIS 66 H -0.01 0.18 -0.76 -0.55 8.41 7.27 2js5A20 HIS 66 HA -0.09 0.07 0.29 -0.75 4.63 4.14 2js5A20 HIS 66 HB2 -0.14 0.04 -0.20 -0.04 3.26 2.93 2js5A20 HIS 66 HB3 -0.23 0.13 0.09 -0.04 3.20 3.15 2js5A20 HIS 66 HD2 -0.12 0.05 0.05 -0.04 6.97 6.90 2js5A20 HIS 66 HE1 -0.02 -0.04 0.05 -0.04 7.75 7.70 2js5A20 HIS 67 H 0.01 0.59 -0.17 -0.55 8.41 8.30 2js5A20 HIS 67 HA -0.15 0.11 0.98 -0.75 4.63 4.82 2js5A20 HIS 67 HB2 0.03 -0.01 0.02 -0.04 3.26 3.27 2js5A20 HIS 67 HB3 -0.04 -0.04 -0.05 -0.04 3.20 3.02 2js5A20 HIS 67 HD2 -0.06 0.03 0.04 -0.04 6.97 6.93 2js5A20 HIS 67 HE1 0.02 -0.06 -0.00 -0.04 7.75 7.66 2js5A20 HIS 68 H -0.16 0.19 0.09 -0.55 8.41 7.99 2js5A20 HIS 68 HA 0.07 0.10 0.26 -0.75 4.63 4.30 2js5A20 HIS 68 HB2 0.05 0.20 -0.11 -0.04 3.26 3.36 2js5A20 HIS 68 HB3 0.05 -0.03 0.08 -0.04 3.20 3.26 2js5A20 HIS 68 HD2 0.09 0.05 0.02 -0.04 6.97 7.08 2js5A20 HIS 68 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 2js5A20 HIS 69 H 0.10 0.07 -0.39 -0.55 8.41 7.64 2js5A20 HIS 69 HA 0.03 0.11 0.26 -0.75 4.63 4.28 2js5A20 HIS 69 HB2 -0.05 0.06 -0.03 -0.04 3.26 3.21 2js5A20 HIS 69 HB3 -0.05 -0.04 -0.02 -0.04 3.20 3.04 2js5A20 HIS 69 HD2 0.02 -0.02 -0.13 -0.04 6.97 6.79 2js5A20 HIS 69 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 2js5A20 HIS 70 H 0.15 0.06 -0.28 -0.55 8.41 7.80 2js5A20 HIS 70 HA -0.07 0.16 0.79 -0.75 4.63 4.75 2js5A20 HIS 70 HB2 -0.03 0.02 -0.09 -0.04 3.26 3.12 2js5A20 HIS 70 HB3 0.01 -0.01 0.03 -0.04 3.20 3.18 2js5A20 HIS 70 HD2 -0.04 0.02 0.01 -0.04 6.97 6.91 2js5A20 HIS 70 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.64 2js5A20 HIS 71 H -0.35 0.13 -0.03 -0.55 8.41 7.61 2js5A20 HIS 71 HA -0.04 0.24 0.73 -0.75 4.63 4.81 2js5A20 HIS 71 HB2 -0.08 0.10 -0.11 -0.04 3.26 3.13 2js5A20 HIS 71 HB3 -0.15 0.00 0.04 -0.04 3.20 3.05 2js5A20 HIS 71 HD2 -0.04 0.02 0.01 -0.04 6.97 6.91 2js5A20 HIS 71 HE1 -0.05 -0.01 0.00 -0.04 7.75 7.65