============================================================================= 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 3.018 -11.820 6.821 -99.200 -91.000 TRP 37 1.040 -3.891 5.162 9.607 -99.200 -91.000 TRP6 37 1.020 -3.230 6.002 11.709 -99.200 -91.000 TYR 48 0.840 5.206 -1.016 -8.170 -99.200 -91.000 TYR 51 0.840 8.823 -8.006 -3.343 -99.200 -91.000 PHE 57 1.000 20.007 -8.496 -11.432 -99.200 -91.000 HIS 66 0.900 21.327 -15.323 -26.816 -99.200 -91.000 HIS 67 0.900 20.870 -18.336 -19.724 -99.200 -91.000 HIS 68 0.900 12.352 -15.430 -24.730 -99.200 -91.000 HIS 69 0.900 13.106 -18.665 -16.844 -99.200 -91.000 HIS 70 0.900 7.354 -16.655 -17.637 -99.200 -91.000 HIS 71 0.900 10.345 -12.350 -11.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js5A15 MET 1 HA -0.00 -0.01 0.20 -0.75 4.52 3.95 2js5A15 MET 1 HB2 -0.01 0.04 0.07 -0.04 2.15 2.21 2js5A15 MET 1 HB3 -0.01 -0.13 0.13 -0.04 2.03 1.99 2js5A15 MET 1 HG2 -0.00 0.01 -0.20 -0.04 2.63 2.39 2js5A15 MET 1 HG3 -0.00 -0.00 -0.02 -0.04 2.56 2.49 2js5A15 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2js5A15 SER 2 H -0.01 0.19 0.09 -0.55 8.46 8.19 2js5A15 SER 2 HA 0.00 0.11 0.52 -0.75 4.49 4.36 2js5A15 SER 2 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 2js5A15 SER 2 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.00 2js5A15 GLU 3 H -0.00 0.20 -0.30 -0.55 8.60 7.96 2js5A15 GLU 3 HA 0.00 0.13 0.91 -0.75 4.29 4.58 2js5A15 GLU 3 HB2 -0.01 -0.02 -0.06 -0.04 2.09 1.96 2js5A15 GLU 3 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 2js5A15 GLU 3 HG2 -0.01 0.00 0.11 -0.04 2.34 2.41 2js5A15 GLU 3 HG3 -0.01 0.09 -0.04 -0.04 2.34 2.33 2js5A15 GLY 4 H 0.02 0.21 0.02 -0.55 8.43 8.12 2js5A15 GLY 4 HA2 0.01 0.24 0.82 -0.51 4.01 4.57 2js5A15 GLY 4 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 2js5A15 ALA 5 H 0.02 0.34 0.19 -0.55 8.40 8.40 2js5A15 ALA 5 HA 0.05 0.11 0.39 -0.75 4.34 4.14 2js5A15 ALA 5 HB3 0.03 0.06 0.09 -0.04 1.41 1.55 2js5A15 GLU 6 H 0.02 0.09 -0.27 -0.55 8.60 7.90 2js5A15 GLU 6 HA 0.02 0.14 0.51 -0.75 4.29 4.21 2js5A15 GLU 6 HB2 0.01 -0.00 0.03 -0.04 2.09 2.10 2js5A15 GLU 6 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 2js5A15 GLU 6 HG2 0.01 -0.08 0.07 -0.04 2.34 2.31 2js5A15 GLU 6 HG3 0.01 0.09 0.03 -0.04 2.34 2.42 2js5A15 GLU 7 H 0.03 0.14 -0.17 -0.55 8.60 8.05 2js5A15 GLU 7 HA 0.02 0.09 0.46 -0.75 4.29 4.10 2js5A15 GLU 7 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 2js5A15 GLU 7 HB3 0.05 0.13 0.13 -0.04 1.99 2.26 2js5A15 GLU 7 HG2 0.05 0.01 -0.08 -0.04 2.34 2.28 2js5A15 GLU 7 HG3 0.02 -0.01 0.06 -0.04 2.34 2.38 2js5A15 LEU 8 H 0.08 0.39 -0.19 -0.55 8.37 8.10 2js5A15 LEU 8 HA 0.32 0.07 0.47 -0.75 4.35 4.45 2js5A15 LEU 8 HB2 0.12 -0.01 0.15 -0.04 1.64 1.86 2js5A15 LEU 8 HB3 0.32 0.03 -0.03 -0.04 1.64 1.92 2js5A15 LEU 8 HG 0.22 -0.00 0.03 -0.04 1.64 1.84 2js5A15 LEU 8 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 2js5A15 LEU 8 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.73 2js5A15 LYS 9 H 0.06 0.44 -0.32 -0.55 8.42 8.06 2js5A15 LYS 9 HA 0.01 0.04 0.46 -0.75 4.32 4.08 2js5A15 LYS 9 HB2 0.03 0.13 0.19 -0.04 1.87 2.17 2js5A15 LYS 9 HB3 0.01 0.08 0.24 -0.04 1.79 2.07 2js5A15 LYS 9 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 2js5A15 LYS 9 HG3 -0.01 -0.04 -0.18 -0.04 1.46 1.19 2js5A15 LYS 9 HD2 0.00 -0.04 0.06 -0.04 1.69 1.67 2js5A15 LYS 9 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2js5A15 LYS 9 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2js5A15 LYS 9 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2js5A15 ALA 10 H 0.00 0.62 -0.05 -0.55 8.40 8.43 2js5A15 ALA 10 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2js5A15 ALA 10 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 2js5A15 LYS 11 H -0.04 0.50 -0.31 -0.55 8.42 8.01 2js5A15 LYS 11 HA -0.10 0.02 0.49 -0.75 4.32 3.97 2js5A15 LYS 11 HB2 -0.00 0.11 0.16 -0.04 1.87 2.10 2js5A15 LYS 11 HB3 -0.16 0.08 0.21 -0.04 1.79 1.88 2js5A15 LYS 11 HG2 0.07 0.00 0.01 -0.04 1.46 1.50 2js5A15 LYS 11 HG3 -0.27 -0.05 -0.13 -0.04 1.46 0.98 2js5A15 LYS 11 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 2js5A15 LYS 11 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2js5A15 LYS 11 HE2 -0.08 -0.04 0.04 -0.04 2.99 2.86 2js5A15 LYS 11 HE3 -0.07 -0.01 0.12 -0.04 2.99 2.99 2js5A15 LEU 12 H -0.33 0.72 -0.02 -0.55 8.37 8.19 2js5A15 LEU 12 HA -0.52 -0.01 0.41 -0.75 4.35 3.48 2js5A15 LEU 12 HB2 -0.65 0.03 0.14 -0.04 1.64 1.12 2js5A15 LEU 12 HB3 -0.17 0.08 0.16 -0.04 1.64 1.67 2js5A15 LEU 12 HG -0.12 -0.03 -0.12 -0.04 1.64 1.34 2js5A15 LEU 12 HD13 -0.18 -0.02 0.04 -0.04 0.93 0.73 2js5A15 LEU 12 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 2js5A15 LYS 13 H -0.12 0.70 -0.21 -0.55 8.42 8.23 2js5A15 LYS 13 HA -0.07 0.01 0.49 -0.75 4.32 4.00 2js5A15 LYS 13 HB2 -0.05 0.11 0.10 -0.04 1.87 1.99 2js5A15 LYS 13 HB3 -0.06 0.09 0.18 -0.04 1.79 1.96 2js5A15 LYS 13 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.23 2js5A15 LYS 13 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 2js5A15 LYS 13 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 2js5A15 LYS 13 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 2js5A15 LYS 13 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2js5A15 LYS 13 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2js5A15 LYS 14 H -0.10 0.61 -0.13 -0.55 8.42 8.25 2js5A15 LYS 14 HA -0.06 0.01 0.47 -0.75 4.32 3.99 2js5A15 LYS 14 HB2 -0.06 0.14 0.21 -0.04 1.87 2.12 2js5A15 LYS 14 HB3 -0.09 0.08 0.20 -0.04 1.79 1.95 2js5A15 LYS 14 HG2 -0.06 -0.06 -0.05 -0.04 1.46 1.26 2js5A15 LYS 14 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.42 2js5A15 LYS 14 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 2js5A15 LYS 14 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 2js5A15 LYS 14 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2js5A15 LYS 14 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2js5A15 LEU 15 H -0.15 0.78 0.01 -0.55 8.37 8.47 2js5A15 LEU 15 HA -0.11 -0.03 0.40 -0.75 4.35 3.86 2js5A15 LEU 15 HB2 -0.22 0.08 0.15 -0.04 1.64 1.61 2js5A15 LEU 15 HB3 -0.13 -0.06 0.02 -0.04 1.64 1.43 2js5A15 LEU 15 HG -0.18 0.21 0.06 -0.04 1.64 1.69 2js5A15 LEU 15 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.48 2js5A15 LEU 15 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 2js5A15 ASN 16 H -0.10 0.56 -0.36 -0.55 8.53 8.08 2js5A15 ASN 16 HA -0.05 -0.00 0.41 -0.75 4.76 4.36 2js5A15 ASN 16 HB2 -0.06 0.17 0.18 -0.04 2.88 3.12 2js5A15 ASN 16 HB3 -0.05 0.11 0.16 -0.04 2.79 2.97 2js5A15 ASN 16 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 2js5A15 ASN 16 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2js5A15 ALA 17 H -0.06 0.45 -0.18 -0.55 8.40 8.06 2js5A15 ALA 17 HA -0.03 0.03 0.51 -0.75 4.34 4.09 2js5A15 ALA 17 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 2js5A15 GLN 18 H -0.07 0.60 -0.05 -0.55 8.47 8.40 2js5A15 GLN 18 HA -0.07 -0.01 0.41 -0.75 4.36 3.95 2js5A15 GLN 18 HB2 -0.10 0.09 0.22 -0.04 2.15 2.32 2js5A15 GLN 18 HB3 -0.10 -0.05 0.03 -0.04 2.02 1.86 2js5A15 GLN 18 HG2 -0.06 -0.06 0.04 -0.04 2.40 2.28 2js5A15 GLN 18 HG3 -0.06 0.22 0.06 -0.04 2.39 2.57 2js5A15 GLN 18 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2js5A15 GLN 18 HE22 -0.05 -0.00 -0.02 -0.04 7.69 7.57 2js5A15 ALA 19 H -0.12 0.84 -0.04 -0.55 8.40 8.54 2js5A15 ALA 19 HA -0.44 -0.02 0.36 -0.75 4.34 3.49 2js5A15 ALA 19 HB3 -0.10 0.02 0.07 -0.04 1.41 1.37 2js5A15 THR 20 H -0.05 0.38 -0.40 -0.55 8.28 7.67 2js5A15 THR 20 HA 0.03 0.05 0.55 -0.75 4.39 4.26 2js5A15 THR 20 HB -0.01 0.08 0.21 -0.04 4.32 4.56 2js5A15 THR 20 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.12 2js5A15 ALA 21 H -0.03 0.75 0.05 -0.55 8.40 8.62 2js5A15 ALA 21 HA -0.01 0.01 0.39 -0.75 4.34 3.98 2js5A15 ALA 21 HB3 -0.02 0.02 0.13 -0.04 1.41 1.49 2js5A15 LEU 22 H -0.06 0.65 -0.08 -0.55 8.37 8.33 2js5A15 LEU 22 HA -0.00 -0.01 0.44 -0.75 4.35 4.02 2js5A15 LEU 22 HB2 -0.14 0.18 0.13 -0.04 1.64 1.77 2js5A15 LEU 22 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 2js5A15 LEU 22 HG -0.07 0.03 -0.23 -0.04 1.64 1.33 2js5A15 LEU 22 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2js5A15 LEU 22 HD23 -0.06 0.02 0.00 -0.04 0.89 0.82 2js5A15 LYS 23 H 0.02 0.38 -0.35 -0.55 8.42 7.92 2js5A15 LYS 23 HA 0.16 -0.01 0.43 -0.75 4.32 4.14 2js5A15 LYS 23 HB2 0.22 0.16 0.23 -0.04 1.87 2.43 2js5A15 LYS 23 HB3 0.08 0.15 0.23 -0.04 1.79 2.21 2js5A15 LYS 23 HG2 0.10 -0.04 -0.14 -0.04 1.46 1.34 2js5A15 LYS 23 HG3 0.16 -0.04 0.06 -0.04 1.46 1.60 2js5A15 LYS 23 HD2 0.13 0.02 0.02 -0.04 1.69 1.82 2js5A15 LYS 23 HD3 0.07 0.01 0.01 -0.04 1.68 1.72 2js5A15 LYS 23 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 2js5A15 LYS 23 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 2js5A15 MET 24 H 0.04 0.57 -0.16 -0.55 8.47 8.37 2js5A15 MET 24 HA 0.03 0.03 0.43 -0.75 4.52 4.26 2js5A15 MET 24 HB2 0.02 0.11 0.19 -0.04 2.15 2.43 2js5A15 MET 24 HB3 0.01 -0.05 0.04 -0.04 2.03 1.98 2js5A15 MET 24 HG2 -0.01 -0.05 0.04 -0.04 2.63 2.57 2js5A15 MET 24 HG3 0.01 0.28 0.10 -0.04 2.56 2.91 2js5A15 MET 24 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2js5A15 ASP 25 H 0.04 0.61 -0.04 -0.55 8.40 8.45 2js5A15 ASP 25 HA 0.04 0.02 0.36 -0.75 4.63 4.30 2js5A15 ASP 25 HB2 0.02 0.07 0.13 -0.04 2.71 2.88 2js5A15 ASP 25 HB3 0.03 0.03 0.14 -0.04 2.70 2.85 2js5A15 LEU 26 H 0.07 0.73 -0.09 -0.55 8.37 8.53 2js5A15 LEU 26 HA 0.06 -0.02 0.40 -0.75 4.35 4.03 2js5A15 LEU 26 HB2 0.08 -0.01 0.10 -0.04 1.64 1.76 2js5A15 LEU 26 HB3 0.10 0.11 0.16 -0.04 1.64 1.97 2js5A15 LEU 26 HG 0.05 0.01 -0.25 -0.04 1.64 1.41 2js5A15 LEU 26 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.88 2js5A15 LEU 26 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.90 2js5A15 HIS 27 H 0.16 0.56 -0.16 -0.55 8.41 8.43 2js5A15 HIS 27 HA 0.03 0.01 0.39 -0.75 4.63 4.31 2js5A15 HIS 27 HB2 0.04 0.11 0.17 -0.04 3.26 3.54 2js5A15 HIS 27 HB3 0.03 0.06 0.14 -0.04 3.20 3.39 2js5A15 HIS 27 HD2 0.02 -0.01 -0.21 -0.04 6.97 6.72 2js5A15 HIS 27 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.70 2js5A15 ASP 28 H 0.14 0.61 -0.16 -0.55 8.40 8.44 2js5A15 ASP 28 HA 0.12 0.01 0.42 -0.75 4.63 4.43 2js5A15 ASP 28 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 2js5A15 ASP 28 HB3 0.06 0.06 0.17 -0.04 2.70 2.95 2js5A15 LEU 29 H 0.06 0.69 -0.09 -0.55 8.37 8.49 2js5A15 LEU 29 HA 0.05 0.04 0.43 -0.75 4.35 4.12 2js5A15 LEU 29 HB2 0.04 -0.02 0.10 -0.04 1.64 1.73 2js5A15 LEU 29 HB3 0.05 0.08 0.13 -0.04 1.64 1.85 2js5A15 LEU 29 HG 0.06 0.00 -0.24 -0.04 1.64 1.42 2js5A15 LEU 29 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 2js5A15 LEU 29 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.74 2js5A15 ALA 30 H 0.03 0.56 -0.27 -0.55 8.40 8.17 2js5A15 ALA 30 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 2js5A15 ALA 30 HB3 -0.06 0.02 0.09 -0.04 1.41 1.41 2js5A15 GLU 31 H 0.03 0.33 -0.46 -0.55 8.60 7.95 2js5A15 GLU 31 HA 0.01 0.01 0.56 -0.75 4.29 4.11 2js5A15 GLU 31 HB2 0.06 0.26 0.19 -0.04 2.09 2.56 2js5A15 GLU 31 HB3 0.05 -0.10 0.07 -0.04 1.99 1.97 2js5A15 GLU 31 HG2 0.14 0.43 0.12 -0.04 2.34 2.99 2js5A15 GLU 31 HG3 0.15 -0.10 0.02 -0.04 2.34 2.38 2js5A15 ASP 32 H 0.04 0.32 -0.35 -0.55 8.40 7.86 2js5A15 ASP 32 HA 0.02 0.13 0.90 -0.75 4.63 4.93 2js5A15 ASP 32 HB2 0.04 -0.03 0.03 -0.04 2.71 2.71 2js5A15 ASP 32 HB3 0.05 0.00 0.24 -0.04 2.70 2.95 2js5A15 LEU 33 H 0.02 0.22 -0.28 -0.55 8.37 7.78 2js5A15 LEU 33 HA 0.07 0.16 0.48 -0.75 4.35 4.30 2js5A15 LEU 33 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 2js5A15 LEU 33 HB3 0.00 -0.04 0.09 -0.04 1.64 1.64 2js5A15 LEU 33 HG 0.02 0.18 0.07 -0.04 1.64 1.87 2js5A15 LEU 33 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2js5A15 LEU 33 HD23 0.07 -0.02 0.04 -0.04 0.89 0.94 2js5A15 PRO 34 HA -0.15 -0.08 0.26 -0.51 4.44 3.96 2js5A15 PRO 34 HB2 -0.21 0.13 0.16 -0.04 2.28 2.32 2js5A15 PRO 34 HB3 -0.54 -0.02 0.20 -0.04 2.02 1.62 2js5A15 PRO 34 HG2 -0.12 0.07 -0.04 -0.04 2.03 1.89 2js5A15 PRO 34 HG3 -0.21 0.01 0.09 -0.04 2.03 1.87 2js5A15 PRO 34 HD2 -0.02 0.13 0.06 -0.04 3.68 3.81 2js5A15 PRO 34 HD3 0.02 0.06 0.19 -0.04 3.65 3.88 2js5A15 THR 35 H 0.09 0.49 -0.96 -0.55 8.28 7.35 2js5A15 THR 35 HA 0.31 0.08 0.60 -0.75 4.39 4.62 2js5A15 THR 35 HB 0.10 0.05 0.01 -0.04 4.32 4.45 2js5A15 THR 35 HG23 0.10 -0.02 0.08 -0.04 1.22 1.34 2js5A15 GLY 36 H 0.36 0.19 0.06 -0.55 8.43 8.49 2js5A15 GLY 36 HA2 0.03 -0.00 0.34 -0.51 4.01 3.87 2js5A15 GLY 36 HA3 0.09 0.22 0.49 -0.51 4.01 4.30 2js5A15 TRP 37 H 0.75 0.11 -0.83 -0.55 7.97 7.46 2js5A15 TRP 37 HA 0.00 0.15 0.34 -0.75 4.62 4.36 2js5A15 TRP 37 HB2 0.00 0.05 0.09 -0.04 3.23 3.33 2js5A15 TRP 37 HB3 0.00 -0.02 -0.01 -0.04 3.23 3.16 2js5A15 TRP 37 HD1 -0.00 0.01 -0.09 -0.04 7.22 7.10 2js5A15 TRP 37 HE1 -0.00 0.02 -0.05 -0.04 10.20 10.13 2js5A15 TRP 37 HE3 0.00 -0.19 -0.28 -0.04 7.59 7.08 2js5A15 TRP 37 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 2js5A15 TRP 37 HZ3 0.00 -0.01 0.04 -0.04 7.13 7.12 2js5A15 TRP 37 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 2js5A15 ASN 38 H -0.86 0.06 -0.52 -0.55 8.53 6.65 2js5A15 ASN 38 HA -0.71 0.13 0.43 -0.75 4.76 3.86 2js5A15 ASN 38 HB2 -0.51 0.05 0.07 -0.04 2.88 2.44 2js5A15 ASN 38 HB3 -1.40 0.03 0.04 -0.04 2.79 1.43 2js5A15 ASN 38 HD21 -0.25 0.02 -0.20 -0.04 7.03 6.55 2js5A15 ASN 38 HD22 -0.19 0.02 -0.07 -0.04 7.74 7.46 2js5A15 ARG 39 H -0.18 0.59 -0.40 -0.55 8.46 7.91 2js5A15 ARG 39 HA -0.10 0.13 0.74 -0.75 4.34 4.35 2js5A15 ARG 39 HB2 -0.08 -0.03 0.04 -0.04 1.90 1.79 2js5A15 ARG 39 HB3 -0.04 0.24 0.10 -0.04 1.80 2.06 2js5A15 ARG 39 HG2 -0.02 -0.14 0.12 -0.04 1.67 1.59 2js5A15 ARG 39 HG3 -0.04 -0.01 0.10 -0.04 1.67 1.68 2js5A15 ARG 39 HD2 -0.02 0.01 0.02 -0.04 3.22 3.18 2js5A15 ARG 39 HD3 -0.01 0.07 0.01 -0.04 3.22 3.25 2js5A15 ILE 40 H -0.07 0.36 -0.45 -0.55 8.25 7.54 2js5A15 ILE 40 HA 0.02 0.06 0.30 -0.75 4.18 3.80 2js5A15 ILE 40 HB 0.02 0.18 0.17 -0.04 1.89 2.21 2js5A15 ILE 40 HG12 0.07 0.00 0.03 -0.04 1.49 1.56 2js5A15 ILE 40 HG13 0.10 -0.07 0.15 -0.04 1.21 1.35 2js5A15 ILE 40 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.77 2js5A15 ILE 40 HD13 0.15 0.01 0.07 -0.04 0.88 1.07 2js5A15 MET 41 H -0.04 0.20 -0.30 -0.55 8.47 7.79 2js5A15 MET 41 HA -0.01 0.08 0.36 -0.75 4.52 4.20 2js5A15 MET 41 HB2 -0.04 0.02 0.06 -0.04 2.15 2.15 2js5A15 MET 41 HB3 -0.02 0.02 0.01 -0.04 2.03 2.00 2js5A15 MET 41 HG2 -0.03 0.01 0.04 -0.04 2.63 2.60 2js5A15 MET 41 HG3 -0.03 0.04 0.02 -0.04 2.56 2.55 2js5A15 MET 41 HE3 -0.02 0.00 0.00 -0.04 2.10 2.05 2js5A15 GLU 42 H -0.03 0.15 -0.23 -0.55 8.60 7.95 2js5A15 GLU 42 HA -0.01 0.03 0.41 -0.75 4.29 3.97 2js5A15 GLU 42 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 2js5A15 GLU 42 HB3 -0.02 0.14 0.17 -0.04 1.99 2.24 2js5A15 GLU 42 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 2js5A15 GLU 42 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 2js5A15 VAL 43 H -0.00 0.61 -0.08 -0.55 8.24 8.22 2js5A15 VAL 43 HA 0.02 -0.00 0.41 -0.75 4.13 3.79 2js5A15 VAL 43 HB 0.03 0.10 0.08 -0.04 2.12 2.29 2js5A15 VAL 43 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2js5A15 VAL 43 HG23 0.01 0.08 -0.03 -0.04 0.95 0.97 2js5A15 ALA 44 H 0.02 0.68 -0.11 -0.55 8.40 8.45 2js5A15 ALA 44 HA 0.07 0.00 0.40 -0.75 4.34 4.05 2js5A15 ALA 44 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 2js5A15 GLU 45 H 0.03 0.66 -0.16 -0.55 8.60 8.58 2js5A15 GLU 45 HA 0.08 0.00 0.46 -0.75 4.29 4.08 2js5A15 GLU 45 HB2 0.02 0.15 0.29 -0.04 2.09 2.50 2js5A15 GLU 45 HB3 0.04 -0.06 0.04 -0.04 1.99 1.98 2js5A15 GLU 45 HG2 0.02 -0.05 0.05 -0.04 2.34 2.31 2js5A15 GLU 45 HG3 0.00 0.15 0.08 -0.04 2.34 2.53 2js5A15 LYS 46 H 0.03 0.76 0.07 -0.55 8.42 8.74 2js5A15 LYS 46 HA 0.02 -0.02 0.31 -0.75 4.32 3.87 2js5A15 LYS 46 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 2js5A15 LYS 46 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 2js5A15 LYS 46 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 2js5A15 LYS 46 HG3 0.01 0.13 0.11 -0.04 1.46 1.67 2js5A15 LYS 46 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 2js5A15 LYS 46 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2js5A15 LYS 46 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2js5A15 LYS 46 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2js5A15 THR 47 H 0.05 0.71 -0.15 -0.55 8.28 8.34 2js5A15 THR 47 HA -0.05 -0.02 0.42 -0.75 4.39 3.98 2js5A15 THR 47 HB 0.13 0.07 0.12 -0.04 4.32 4.60 2js5A15 THR 47 HG23 0.25 -0.02 -0.09 -0.04 1.22 1.31 2js5A15 TYR 48 H 0.20 0.61 -0.09 -0.55 8.29 8.46 2js5A15 TYR 48 HA 0.14 -0.00 0.46 -0.75 4.56 4.40 2js5A15 TYR 48 HB2 0.06 0.00 0.15 -0.04 3.06 3.23 2js5A15 TYR 48 HB3 0.04 0.15 0.25 -0.04 2.98 3.37 2js5A15 TYR 48 HD2 0.05 0.02 -0.04 -0.04 7.15 7.14 2js5A15 TYR 48 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.81 2js5A15 GLU 49 H 0.14 0.80 -0.03 -0.55 8.60 8.97 2js5A15 GLU 49 HA -0.06 -0.02 0.38 -0.75 4.29 3.83 2js5A15 GLU 49 HB2 0.03 0.10 0.14 -0.04 2.09 2.31 2js5A15 GLU 49 HB3 0.01 -0.07 0.01 -0.04 1.99 1.91 2js5A15 GLU 49 HG2 0.12 -0.06 0.03 -0.04 2.34 2.40 2js5A15 GLU 49 HG3 0.16 0.25 0.07 -0.04 2.34 2.78 2js5A15 ALA 50 H -0.07 0.63 -0.21 -0.55 8.40 8.20 2js5A15 ALA 50 HA -0.11 -0.01 0.44 -0.75 4.34 3.91 2js5A15 ALA 50 HB3 -0.26 0.03 0.09 -0.04 1.41 1.22 2js5A15 TYR 51 H -0.14 0.62 0.01 -0.55 8.29 8.23 2js5A15 TYR 51 HA -0.02 0.00 0.39 -0.75 4.56 4.18 2js5A15 TYR 51 HB2 -0.05 0.13 0.17 -0.04 3.06 3.26 2js5A15 TYR 51 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.96 2js5A15 TYR 51 HD2 0.03 0.01 0.02 -0.04 7.15 7.17 2js5A15 TYR 51 HE2 0.03 -0.02 0.00 -0.04 6.85 6.82 2js5A15 ARG 52 H -0.15 0.60 -0.29 -0.55 8.46 8.07 2js5A15 ARG 52 HA -0.09 0.02 0.61 -0.75 4.34 4.12 2js5A15 ARG 52 HB2 -0.70 0.04 0.09 -0.04 1.90 1.29 2js5A15 ARG 52 HB3 -0.26 0.10 0.19 -0.04 1.80 1.80 2js5A15 ARG 52 HG2 -0.10 -0.01 -0.02 -0.04 1.67 1.50 2js5A15 ARG 52 HG3 -0.06 -0.04 -0.25 -0.04 1.67 1.28 2js5A15 ARG 52 HD2 -0.06 -0.05 0.12 -0.04 3.22 3.19 2js5A15 ARG 52 HD3 -0.08 0.02 0.02 -0.04 3.22 3.14 2js5A15 GLN 53 H -0.07 0.78 0.02 -0.55 8.47 8.66 2js5A15 GLN 53 HA 0.01 -0.02 0.45 -0.75 4.36 4.04 2js5A15 GLN 53 HB2 -0.03 0.15 0.20 -0.04 2.15 2.43 2js5A15 GLN 53 HB3 -0.04 0.07 0.16 -0.04 2.02 2.17 2js5A15 GLN 53 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.30 2js5A15 GLN 53 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 2js5A15 GLN 53 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2js5A15 GLN 53 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2js5A15 LEU 54 H -0.00 0.68 -0.13 -0.55 8.37 8.37 2js5A15 LEU 54 HA 0.02 0.01 0.51 -0.75 4.35 4.13 2js5A15 LEU 54 HB2 0.09 0.11 0.18 -0.04 1.64 1.98 2js5A15 LEU 54 HB3 0.07 -0.02 -0.04 -0.04 1.64 1.62 2js5A15 LEU 54 HG -0.05 -0.06 0.02 -0.04 1.64 1.51 2js5A15 LEU 54 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.76 2js5A15 LEU 54 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 2js5A15 ASP 55 H 0.07 0.43 -0.29 -0.55 8.40 8.06 2js5A15 ASP 55 HA 0.05 0.01 0.49 -0.75 4.63 4.43 2js5A15 ASP 55 HB2 0.16 0.11 0.20 -0.04 2.71 3.14 2js5A15 ASP 55 HB3 0.07 0.12 0.21 -0.04 2.70 3.06 2js5A15 GLU 56 H 0.05 0.81 0.04 -0.55 8.60 8.95 2js5A15 GLU 56 HA 0.04 0.00 0.49 -0.75 4.29 4.06 2js5A15 GLU 56 HB2 0.05 0.12 0.21 -0.04 2.09 2.43 2js5A15 GLU 56 HB3 0.04 -0.05 0.03 -0.04 1.99 1.98 2js5A15 GLU 56 HG2 0.02 0.20 0.02 -0.04 2.34 2.53 2js5A15 GLU 56 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.24 2js5A15 PHE 57 H 0.17 0.57 -0.30 -0.55 8.34 8.23 2js5A15 PHE 57 HA -0.01 -0.01 0.50 -0.75 4.62 4.35 2js5A15 PHE 57 HB2 -0.02 0.02 0.14 -0.04 3.15 3.25 2js5A15 PHE 57 HB3 -0.03 0.28 0.21 -0.04 3.06 3.48 2js5A15 PHE 57 HD2 -0.03 0.05 -0.02 -0.04 7.28 7.23 2js5A15 PHE 57 HE2 -0.02 -0.04 0.03 -0.04 7.38 7.32 2js5A15 PHE 57 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2js5A15 ARG 58 H 0.09 0.43 -0.19 -0.55 8.46 8.23 2js5A15 ARG 58 HA -0.14 -0.01 0.40 -0.75 4.34 3.83 2js5A15 ARG 58 HB2 -0.03 0.17 0.27 -0.04 1.90 2.27 2js5A15 ARG 58 HB3 -0.06 -0.02 0.03 -0.04 1.80 1.71 2js5A15 ARG 58 HG2 0.00 0.13 0.10 -0.04 1.67 1.87 2js5A15 ARG 58 HG3 -0.48 -0.06 0.02 -0.04 1.67 1.11 2js5A15 ARG 58 HD2 -0.18 -0.01 -0.01 -0.04 3.22 2.98 2js5A15 ARG 58 HD3 -0.16 0.02 -0.01 -0.04 3.22 3.03 2js5A15 LYS 59 H -0.01 0.63 -0.10 -0.55 8.42 8.39 2js5A15 LYS 59 HA -0.00 0.01 0.42 -0.75 4.32 4.00 2js5A15 LYS 59 HB2 0.00 0.11 0.14 -0.04 1.87 2.08 2js5A15 LYS 59 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 2js5A15 LYS 59 HG2 0.03 0.40 0.12 -0.04 1.46 1.97 2js5A15 LYS 59 HG3 0.03 -0.06 0.02 -0.04 1.46 1.42 2js5A15 LYS 59 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2js5A15 LYS 59 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 2js5A15 LYS 59 HE2 0.07 0.01 -0.06 -0.04 2.99 2.96 2js5A15 LYS 59 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 2js5A15 SER 60 H -0.08 0.48 -0.24 -0.55 8.46 8.08 2js5A15 SER 60 HA -0.05 0.02 0.36 -0.75 4.49 4.07 2js5A15 SER 60 HB2 -0.19 0.08 0.22 -0.04 3.95 4.02 2js5A15 SER 60 HB3 -0.07 -0.07 0.05 -0.04 3.93 3.80 2js5A15 THR 61 H -0.36 0.77 0.05 -0.55 8.28 8.20 2js5A15 THR 61 HA -0.20 -0.02 0.30 -0.75 4.39 3.72 2js5A15 THR 61 HB -0.80 -0.02 0.10 -0.04 4.32 3.56 2js5A15 THR 61 HG23 -0.34 0.09 0.09 -0.04 1.22 1.02 2js5A15 ALA 62 H -0.10 0.57 -0.20 -0.55 8.40 8.12 2js5A15 ALA 62 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 2js5A15 ALA 62 HB3 0.01 0.06 0.18 -0.04 1.41 1.62 2js5A15 SER 63 H -0.02 0.45 -0.19 -0.55 8.46 8.15 2js5A15 SER 63 HA 0.04 0.02 0.34 -0.75 4.49 4.14 2js5A15 SER 63 HB2 -0.00 0.10 0.14 -0.04 3.95 4.14 2js5A15 SER 63 HB3 0.02 -0.07 0.07 -0.04 3.93 3.91 2js5A15 LEU 64 H -0.03 0.37 -0.27 -0.55 8.37 7.90 2js5A15 LEU 64 HA 0.00 0.12 0.65 -0.75 4.35 4.37 2js5A15 LEU 64 HB2 -0.05 0.10 0.11 -0.04 1.64 1.76 2js5A15 LEU 64 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.49 2js5A15 LEU 64 HG -0.02 -0.07 -0.03 -0.04 1.64 1.48 2js5A15 LEU 64 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 2js5A15 LEU 64 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.78 2js5A15 GLU 65 H -0.02 0.64 0.03 -0.55 8.60 8.71 2js5A15 GLU 65 HA -0.03 0.07 0.48 -0.75 4.29 4.05 2js5A15 GLU 65 HB2 -0.01 0.01 0.13 -0.04 2.09 2.17 2js5A15 GLU 65 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 2js5A15 GLU 65 HG2 -0.12 0.01 0.05 -0.04 2.34 2.24 2js5A15 GLU 65 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2js5A15 HIS 66 H 0.03 0.16 -0.60 -0.55 8.41 7.47 2js5A15 HIS 66 HA -0.02 0.06 0.18 -0.75 4.63 4.09 2js5A15 HIS 66 HB2 -0.07 0.04 -0.23 -0.04 3.26 2.96 2js5A15 HIS 66 HB3 -0.15 0.18 0.11 -0.04 3.20 3.30 2js5A15 HIS 66 HD2 -0.06 -0.01 0.09 -0.04 6.97 6.95 2js5A15 HIS 66 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2js5A15 HIS 67 H 0.03 0.30 -0.15 -0.55 8.41 8.04 2js5A15 HIS 67 HA -0.03 0.16 0.92 -0.75 4.63 4.91 2js5A15 HIS 67 HB2 -0.01 -0.03 0.07 -0.04 3.26 3.24 2js5A15 HIS 67 HB3 -0.01 -0.03 -0.04 -0.04 3.20 3.07 2js5A15 HIS 67 HD2 -0.00 0.01 0.00 -0.04 6.97 6.94 2js5A15 HIS 67 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.63 2js5A15 HIS 68 H 0.10 0.23 -0.04 -0.55 8.41 8.16 2js5A15 HIS 68 HA 0.02 0.09 0.48 -0.75 4.63 4.47 2js5A15 HIS 68 HB2 -0.06 0.03 0.02 -0.04 3.26 3.22 2js5A15 HIS 68 HB3 -0.01 -0.00 0.18 -0.04 3.20 3.32 2js5A15 HIS 68 HD2 0.00 0.02 -0.07 -0.04 6.97 6.88 2js5A15 HIS 68 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2js5A15 HIS 69 H 0.01 0.44 0.18 -0.55 8.41 8.49 2js5A15 HIS 69 HA -0.14 0.11 0.87 -0.75 4.63 4.71 2js5A15 HIS 69 HB2 -0.07 -0.03 -0.25 -0.04 3.26 2.87 2js5A15 HIS 69 HB3 -0.07 0.01 0.03 -0.04 3.20 3.12 2js5A15 HIS 69 HD2 -0.10 -0.05 -0.19 -0.04 6.97 6.59 2js5A15 HIS 69 HE1 -0.11 -0.04 -0.01 -0.04 7.75 7.55 2js5A15 HIS 70 H -0.36 0.12 0.08 -0.55 8.41 7.70 2js5A15 HIS 70 HA -0.12 0.05 0.50 -0.75 4.63 4.31 2js5A15 HIS 70 HB2 -0.11 -0.03 0.07 -0.04 3.26 3.15 2js5A15 HIS 70 HB3 -0.20 -0.01 0.07 -0.04 3.20 3.02 2js5A15 HIS 70 HD2 -0.18 -0.02 0.02 -0.04 6.97 6.75 2js5A15 HIS 70 HE1 -0.09 -0.00 -0.08 -0.04 7.75 7.53 2js5A15 HIS 71 H 0.15 0.07 0.07 -0.55 8.41 8.15 2js5A15 HIS 71 HA -0.09 0.27 0.70 -0.75 4.63 4.76 2js5A15 HIS 71 HB2 0.02 0.08 -0.06 -0.04 3.26 3.26 2js5A15 HIS 71 HB3 0.03 -0.01 0.08 -0.04 3.20 3.26 2js5A15 HIS 71 HD2 0.02 0.04 0.03 -0.04 6.97 7.01 2js5A15 HIS 71 HE1 0.04 0.01 0.00 -0.04 7.75 7.76