============================================================================= 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 -11.371 8.193 -99.200 -91.000 TRP 37 1.040 -3.618 5.689 10.140 -99.200 -91.000 TRP6 37 1.020 -4.056 7.564 8.777 -99.200 -91.000 TYR 48 0.840 3.761 -2.443 -8.404 -99.200 -91.000 TYR 51 0.840 7.986 -7.758 -4.020 -99.200 -91.000 PHE 57 1.000 20.670 -5.937 -11.700 -99.200 -91.000 HIS 66 0.900 23.101 -12.133 -25.140 -99.200 -91.000 HIS 67 0.900 28.889 -16.951 -22.856 -99.200 -91.000 HIS 68 0.900 27.233 -12.549 -30.017 -99.200 -91.000 HIS 69 0.900 30.665 -16.719 -29.841 -99.200 -91.000 HIS 70 0.900 34.113 -10.665 -22.607 -99.200 -91.000 HIS 71 0.900 39.247 -12.010 -26.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js5A12 MET 1 HA 0.01 -0.10 0.23 -0.75 4.52 3.91 2js5A12 MET 1 HB2 0.01 0.07 0.06 -0.04 2.15 2.26 2js5A12 MET 1 HB3 0.01 -0.22 -0.02 -0.04 2.03 1.77 2js5A12 MET 1 HG2 0.01 -0.03 0.05 -0.04 2.63 2.62 2js5A12 MET 1 HG3 0.01 0.06 0.05 -0.04 2.56 2.64 2js5A12 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 2js5A12 SER 2 H 0.02 0.11 0.07 -0.55 8.46 8.10 2js5A12 SER 2 HA 0.02 0.21 0.74 -0.75 4.49 4.70 2js5A12 SER 2 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 2js5A12 SER 2 HB3 0.03 0.04 0.16 -0.04 3.93 4.12 2js5A12 GLU 3 H 0.01 -0.08 -0.36 -0.55 8.60 7.63 2js5A12 GLU 3 HA 0.01 -0.06 0.32 -0.75 4.29 3.81 2js5A12 GLU 3 HB2 -0.01 0.05 -0.16 -0.04 2.09 1.93 2js5A12 GLU 3 HB3 -0.04 0.22 0.42 -0.04 1.99 2.55 2js5A12 GLU 3 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 2js5A12 GLU 3 HG3 -0.01 -0.06 -0.22 -0.04 2.34 2.02 2js5A12 GLY 4 H 0.02 0.18 0.13 -0.55 8.43 8.21 2js5A12 GLY 4 HA2 0.01 0.28 0.89 -0.51 4.01 4.68 2js5A12 GLY 4 HA3 0.02 -0.02 0.29 -0.51 4.01 3.79 2js5A12 ALA 5 H 0.01 0.30 0.20 -0.55 8.40 8.37 2js5A12 ALA 5 HA 0.03 0.14 0.52 -0.75 4.34 4.27 2js5A12 ALA 5 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 2js5A12 GLU 6 H 0.02 0.07 -0.16 -0.55 8.60 7.99 2js5A12 GLU 6 HA 0.02 0.15 0.45 -0.75 4.29 4.15 2js5A12 GLU 6 HB2 0.02 -0.04 0.05 -0.04 2.09 2.07 2js5A12 GLU 6 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 2js5A12 GLU 6 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 2js5A12 GLU 6 HG3 0.01 -0.10 0.09 -0.04 2.34 2.30 2js5A12 GLU 7 H 0.03 0.07 -0.18 -0.55 8.60 7.97 2js5A12 GLU 7 HA 0.02 0.10 0.46 -0.75 4.29 4.11 2js5A12 GLU 7 HB2 0.04 0.07 0.15 -0.04 2.09 2.31 2js5A12 GLU 7 HB3 0.04 0.06 0.02 -0.04 1.99 2.07 2js5A12 GLU 7 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 2js5A12 GLU 7 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 2js5A12 LEU 8 H 0.08 0.33 -0.27 -0.55 8.37 7.96 2js5A12 LEU 8 HA 0.36 0.05 0.40 -0.75 4.35 4.41 2js5A12 LEU 8 HB2 0.09 0.12 0.18 -0.04 1.64 1.98 2js5A12 LEU 8 HB3 0.08 0.11 0.12 -0.04 1.64 1.91 2js5A12 LEU 8 HG 0.14 -0.01 0.04 -0.04 1.64 1.77 2js5A12 LEU 8 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 2js5A12 LEU 8 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 2js5A12 LYS 9 H 0.06 0.63 -0.13 -0.55 8.42 8.42 2js5A12 LYS 9 HA 0.06 0.03 0.40 -0.75 4.32 4.06 2js5A12 LYS 9 HB2 0.03 0.13 0.18 -0.04 1.87 2.17 2js5A12 LYS 9 HB3 0.02 0.06 0.17 -0.04 1.79 2.00 2js5A12 LYS 9 HG2 0.02 -0.00 0.01 -0.04 1.46 1.44 2js5A12 LYS 9 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 2js5A12 LYS 9 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 2js5A12 LYS 9 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2js5A12 LYS 9 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2js5A12 LYS 9 HE3 0.02 -0.01 0.00 -0.04 2.99 2.95 2js5A12 ALA 10 H 0.02 0.58 -0.14 -0.55 8.40 8.31 2js5A12 ALA 10 HA -0.01 0.03 0.43 -0.75 4.34 4.04 2js5A12 ALA 10 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2js5A12 LYS 11 H -0.03 0.56 -0.22 -0.55 8.42 8.18 2js5A12 LYS 11 HA -0.17 0.02 0.50 -0.75 4.32 3.91 2js5A12 LYS 11 HB2 -0.15 0.27 0.19 -0.04 1.87 2.13 2js5A12 LYS 11 HB3 -0.59 0.04 0.11 -0.04 1.79 1.30 2js5A12 LYS 11 HG2 -0.28 -0.03 0.05 -0.04 1.46 1.16 2js5A12 LYS 11 HG3 -0.54 -0.01 0.00 -0.04 1.46 0.87 2js5A12 LYS 11 HD2 -1.29 0.03 -0.17 -0.04 1.69 0.21 2js5A12 LYS 11 HD3 -0.41 -0.06 0.03 -0.04 1.68 1.19 2js5A12 LYS 11 HE2 -0.78 0.01 -0.01 -0.04 2.99 2.16 2js5A12 LYS 11 HE3 -0.39 0.00 -0.03 -0.04 2.99 2.53 2js5A12 LEU 12 H 0.02 0.78 0.02 -0.55 8.37 8.65 2js5A12 LEU 12 HA 0.03 0.01 0.47 -0.75 4.35 4.11 2js5A12 LEU 12 HB2 0.29 0.03 0.12 -0.04 1.64 2.04 2js5A12 LEU 12 HB3 0.10 0.08 0.16 -0.04 1.64 1.94 2js5A12 LEU 12 HG 0.07 -0.03 -0.16 -0.04 1.64 1.48 2js5A12 LEU 12 HD13 0.14 -0.01 0.05 -0.04 0.93 1.07 2js5A12 LEU 12 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 2js5A12 LYS 13 H 0.00 0.64 -0.20 -0.55 8.42 8.32 2js5A12 LYS 13 HA 0.01 0.00 0.45 -0.75 4.32 4.02 2js5A12 LYS 13 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 2js5A12 LYS 13 HB3 -0.01 0.09 0.20 -0.04 1.79 2.04 2js5A12 LYS 13 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2js5A12 LYS 13 HG3 -0.01 -0.03 -0.17 -0.04 1.46 1.21 2js5A12 LYS 13 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 2js5A12 LYS 13 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2js5A12 LYS 13 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2js5A12 LYS 13 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2js5A12 LYS 14 H -0.04 0.63 -0.15 -0.55 8.42 8.30 2js5A12 LYS 14 HA -0.03 -0.02 0.43 -0.75 4.32 3.94 2js5A12 LYS 14 HB2 -0.06 0.08 0.18 -0.04 1.87 2.04 2js5A12 LYS 14 HB3 -0.09 0.13 0.21 -0.04 1.79 1.99 2js5A12 LYS 14 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.37 2js5A12 LYS 14 HG3 -0.06 -0.03 -0.15 -0.04 1.46 1.19 2js5A12 LYS 14 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 2js5A12 LYS 14 HD3 -0.03 -0.04 0.13 -0.04 1.68 1.70 2js5A12 LYS 14 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2js5A12 LYS 14 HE3 -0.03 0.04 0.03 -0.04 2.99 2.98 2js5A12 LEU 15 H -0.07 0.63 -0.13 -0.55 8.37 8.25 2js5A12 LEU 15 HA -0.04 -0.01 0.42 -0.75 4.35 3.96 2js5A12 LEU 15 HB2 -0.02 0.10 0.20 -0.04 1.64 1.88 2js5A12 LEU 15 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2js5A12 LEU 15 HG -0.19 0.22 0.07 -0.04 1.64 1.70 2js5A12 LEU 15 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 2js5A12 LEU 15 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 2js5A12 ASN 16 H 0.01 0.72 -0.09 -0.55 8.53 8.62 2js5A12 ASN 16 HA 0.04 -0.00 0.40 -0.75 4.76 4.45 2js5A12 ASN 16 HB2 0.03 0.11 0.16 -0.04 2.88 3.13 2js5A12 ASN 16 HB3 0.02 0.07 0.18 -0.04 2.79 3.01 2js5A12 ASN 16 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 2js5A12 ASN 16 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 2js5A12 ALA 17 H -0.00 0.73 -0.07 -0.55 8.40 8.51 2js5A12 ALA 17 HA 0.01 0.00 0.41 -0.75 4.34 4.00 2js5A12 ALA 17 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 2js5A12 GLN 18 H -0.02 0.82 -0.03 -0.55 8.47 8.70 2js5A12 GLN 18 HA -0.03 -0.02 0.44 -0.75 4.36 4.00 2js5A12 GLN 18 HB2 -0.04 0.05 0.14 -0.04 2.15 2.26 2js5A12 GLN 18 HB3 -0.04 0.07 0.18 -0.04 2.02 2.18 2js5A12 GLN 18 HG2 -0.07 -0.03 -0.15 -0.04 2.40 2.11 2js5A12 GLN 18 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 2js5A12 GLN 18 HE21 -0.08 0.00 -0.02 -0.04 6.97 6.84 2js5A12 GLN 18 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.56 2js5A12 ALA 19 H -0.01 0.78 -0.08 -0.55 8.40 8.54 2js5A12 ALA 19 HA -0.14 -0.02 0.41 -0.75 4.34 3.83 2js5A12 ALA 19 HB3 0.15 0.03 0.09 -0.04 1.41 1.63 2js5A12 THR 20 H 0.03 0.52 -0.27 -0.55 8.28 8.01 2js5A12 THR 20 HA 0.06 0.02 0.52 -0.75 4.39 4.24 2js5A12 THR 20 HB 0.02 0.11 0.18 -0.04 4.32 4.58 2js5A12 THR 20 HG23 0.02 -0.03 -0.01 -0.04 1.22 1.16 2js5A12 ALA 21 H 0.00 0.68 -0.02 -0.55 8.40 8.51 2js5A12 ALA 21 HA 0.01 0.01 0.44 -0.75 4.34 4.05 2js5A12 ALA 21 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2js5A12 LEU 22 H -0.03 0.74 -0.05 -0.55 8.37 8.48 2js5A12 LEU 22 HA -0.02 0.01 0.47 -0.75 4.35 4.05 2js5A12 LEU 22 HB2 -0.12 0.13 0.12 -0.04 1.64 1.72 2js5A12 LEU 22 HB3 -0.08 -0.06 0.06 -0.04 1.64 1.52 2js5A12 LEU 22 HG -0.06 0.17 0.08 -0.04 1.64 1.79 2js5A12 LEU 22 HD13 -0.11 -0.03 -0.25 -0.04 0.93 0.50 2js5A12 LEU 22 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2js5A12 LYS 23 H 0.02 0.39 -0.39 -0.55 8.42 7.88 2js5A12 LYS 23 HA 0.10 0.01 0.46 -0.75 4.32 4.13 2js5A12 LYS 23 HB2 0.18 0.13 0.19 -0.04 1.87 2.33 2js5A12 LYS 23 HB3 0.07 0.13 0.28 -0.04 1.79 2.24 2js5A12 LYS 23 HG2 0.09 -0.07 0.01 -0.04 1.46 1.44 2js5A12 LYS 23 HG3 0.11 -0.01 0.02 -0.04 1.46 1.53 2js5A12 LYS 23 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2js5A12 LYS 23 HD3 0.03 0.01 -0.33 -0.04 1.68 1.34 2js5A12 LYS 23 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.82 2js5A12 LYS 23 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2js5A12 MET 24 H 0.04 0.66 -0.04 -0.55 8.47 8.58 2js5A12 MET 24 HA 0.07 0.04 0.46 -0.75 4.52 4.34 2js5A12 MET 24 HB2 0.05 -0.05 0.09 -0.04 2.15 2.20 2js5A12 MET 24 HB3 0.03 0.02 0.13 -0.04 2.03 2.16 2js5A12 MET 24 HG2 0.02 0.18 0.27 -0.04 2.63 3.06 2js5A12 MET 24 HG3 0.03 -0.01 -0.06 -0.04 2.56 2.48 2js5A12 MET 24 HE3 0.01 -0.03 0.03 -0.04 2.10 2.07 2js5A12 ASP 25 H 0.03 0.39 -0.36 -0.55 8.40 7.92 2js5A12 ASP 25 HA 0.03 0.05 0.50 -0.75 4.63 4.45 2js5A12 ASP 25 HB2 0.01 0.21 0.15 -0.04 2.71 3.04 2js5A12 ASP 25 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 2js5A12 LEU 26 H 0.04 0.69 -0.09 -0.55 8.37 8.47 2js5A12 LEU 26 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 2js5A12 LEU 26 HB2 0.04 0.05 0.12 -0.04 1.64 1.81 2js5A12 LEU 26 HB3 0.08 0.14 0.16 -0.04 1.64 1.98 2js5A12 LEU 26 HG 0.07 -0.01 -0.14 -0.04 1.64 1.52 2js5A12 LEU 26 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 2js5A12 LEU 26 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.90 2js5A12 HIS 27 H 0.15 0.45 -0.29 -0.55 8.41 8.18 2js5A12 HIS 27 HA 0.03 0.04 0.49 -0.75 4.63 4.43 2js5A12 HIS 27 HB2 0.03 0.05 0.12 -0.04 3.26 3.42 2js5A12 HIS 27 HB3 0.02 0.12 0.14 -0.04 3.20 3.43 2js5A12 HIS 27 HD2 0.02 -0.01 0.02 -0.04 6.97 6.96 2js5A12 HIS 27 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2js5A12 ASP 28 H 0.08 0.49 -0.19 -0.55 8.40 8.23 2js5A12 ASP 28 HA -0.06 0.02 0.45 -0.75 4.63 4.29 2js5A12 ASP 28 HB2 0.03 -0.00 0.13 -0.04 2.71 2.83 2js5A12 ASP 28 HB3 0.02 0.11 0.24 -0.04 2.70 3.03 2js5A12 LEU 29 H 0.01 0.61 -0.24 -0.55 8.37 8.20 2js5A12 LEU 29 HA -0.00 0.03 0.36 -0.75 4.35 3.99 2js5A12 LEU 29 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 2js5A12 LEU 29 HB3 0.02 0.19 0.18 -0.04 1.64 1.98 2js5A12 LEU 29 HG 0.02 0.01 -0.34 -0.04 1.64 1.29 2js5A12 LEU 29 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2js5A12 LEU 29 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2js5A12 ALA 30 H -0.02 0.53 -0.22 -0.55 8.40 8.14 2js5A12 ALA 30 HA -0.00 -0.02 0.40 -0.75 4.34 3.96 2js5A12 ALA 30 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2js5A12 GLU 31 H -0.12 0.37 -0.40 -0.55 8.60 7.90 2js5A12 GLU 31 HA -0.07 0.04 0.61 -0.75 4.29 4.11 2js5A12 GLU 31 HB2 -0.10 0.14 0.15 -0.04 2.09 2.24 2js5A12 GLU 31 HB3 -0.07 -0.07 0.09 -0.04 1.99 1.90 2js5A12 GLU 31 HG2 -0.19 -0.06 0.02 -0.04 2.34 2.06 2js5A12 GLU 31 HG3 -0.43 0.26 0.05 -0.04 2.34 2.18 2js5A12 ASP 32 H -0.02 0.25 -0.52 -0.55 8.40 7.56 2js5A12 ASP 32 HA 0.01 0.17 0.77 -0.75 4.63 4.83 2js5A12 ASP 32 HB2 -0.01 0.08 0.01 -0.04 2.71 2.75 2js5A12 ASP 32 HB3 0.01 -0.09 0.13 -0.04 2.70 2.70 2js5A12 LEU 33 H 0.01 0.18 -0.52 -0.55 8.37 7.50 2js5A12 LEU 33 HA 0.08 -0.03 0.47 -0.75 4.35 4.11 2js5A12 LEU 33 HB2 0.02 0.09 0.03 -0.04 1.64 1.73 2js5A12 LEU 33 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 2js5A12 LEU 33 HG 0.02 0.12 0.07 -0.04 1.64 1.81 2js5A12 LEU 33 HD13 0.01 -0.01 0.04 -0.04 0.93 0.94 2js5A12 LEU 33 HD23 0.07 -0.04 0.04 -0.04 0.89 0.91 2js5A12 PRO 34 HA 0.28 -0.19 0.40 -0.51 4.44 4.42 2js5A12 PRO 34 HB2 0.02 0.14 0.17 -0.04 2.28 2.58 2js5A12 PRO 34 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2js5A12 PRO 34 HG2 -0.02 0.09 0.01 -0.04 2.03 2.07 2js5A12 PRO 34 HG3 -0.09 0.01 0.10 -0.04 2.03 2.02 2js5A12 PRO 34 HD2 0.03 0.15 0.05 -0.04 3.68 3.87 2js5A12 PRO 34 HD3 0.09 0.04 0.22 -0.04 3.65 3.96 2js5A12 THR 35 H 0.67 0.02 0.11 -0.55 8.28 8.53 2js5A12 THR 35 HA 0.21 -0.01 0.38 -0.75 4.39 4.22 2js5A12 THR 35 HB 0.08 0.28 0.09 -0.04 4.32 4.73 2js5A12 THR 35 HG23 0.05 -0.02 0.08 -0.04 1.22 1.28 2js5A12 GLY 36 H 0.18 0.12 -0.31 -0.55 8.43 7.87 2js5A12 GLY 36 HA2 -0.05 0.16 0.81 -0.51 4.01 4.42 2js5A12 GLY 36 HA3 0.02 0.32 0.36 -0.51 4.01 4.20 2js5A12 TRP 37 H 0.31 0.00 0.08 -0.55 7.97 7.82 2js5A12 TRP 37 HA -0.01 0.17 0.34 -0.75 4.62 4.38 2js5A12 TRP 37 HB2 -0.00 0.08 0.12 -0.04 3.23 3.38 2js5A12 TRP 37 HB3 -0.01 0.02 0.21 -0.04 3.23 3.42 2js5A12 TRP 37 HD1 -0.01 -0.58 0.19 -0.04 7.22 6.78 2js5A12 TRP 37 HE1 -0.00 0.08 0.02 -0.04 10.20 10.26 2js5A12 TRP 37 HE3 -0.00 0.00 -0.14 -0.04 7.59 7.41 2js5A12 TRP 37 HZ2 -0.00 0.04 -0.00 -0.04 7.44 7.43 2js5A12 TRP 37 HZ3 -0.00 0.02 -0.03 -0.04 7.13 7.08 2js5A12 TRP 37 HH2 -0.00 0.03 -0.01 -0.04 7.19 7.17 2js5A12 ASN 38 H -0.87 0.11 -0.27 -0.55 8.53 6.96 2js5A12 ASN 38 HA -0.45 0.15 0.58 -0.75 4.76 4.29 2js5A12 ASN 38 HB2 -1.39 0.01 0.05 -0.04 2.88 1.51 2js5A12 ASN 38 HB3 -0.58 0.05 -0.00 -0.04 2.79 2.21 2js5A12 ASN 38 HD21 -0.24 0.02 -0.17 -0.04 7.03 6.60 2js5A12 ASN 38 HD22 -0.18 0.02 -0.02 -0.04 7.74 7.52 2js5A12 ARG 39 H -0.19 0.26 -0.41 -0.55 8.46 7.57 2js5A12 ARG 39 HA -0.10 0.06 0.41 -0.75 4.34 3.96 2js5A12 ARG 39 HB2 -0.09 -0.02 0.10 -0.04 1.90 1.85 2js5A12 ARG 39 HB3 -0.05 0.24 0.07 -0.04 1.80 2.02 2js5A12 ARG 39 HG2 -0.04 -0.14 0.12 -0.04 1.67 1.57 2js5A12 ARG 39 HG3 -0.05 0.01 0.05 -0.04 1.67 1.64 2js5A12 ARG 39 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 2js5A12 ARG 39 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2js5A12 ILE 40 H -0.04 0.23 -0.58 -0.55 8.25 7.31 2js5A12 ILE 40 HA 0.01 0.05 0.24 -0.75 4.18 3.73 2js5A12 ILE 40 HB 0.06 0.11 0.15 -0.04 1.89 2.16 2js5A12 ILE 40 HG12 0.05 0.01 -0.01 -0.04 1.49 1.50 2js5A12 ILE 40 HG13 0.07 0.01 0.11 -0.04 1.21 1.36 2js5A12 ILE 40 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.83 2js5A12 ILE 40 HD13 0.14 0.01 0.07 -0.04 0.88 1.05 2js5A12 MET 41 H -0.02 0.25 -0.19 -0.55 8.47 7.97 2js5A12 MET 41 HA 0.01 0.05 0.29 -0.75 4.52 4.12 2js5A12 MET 41 HB2 -0.03 0.08 0.11 -0.04 2.15 2.27 2js5A12 MET 41 HB3 -0.01 0.01 -0.00 -0.04 2.03 1.99 2js5A12 MET 41 HG2 0.03 -0.02 0.05 -0.04 2.63 2.65 2js5A12 MET 41 HG3 0.01 0.03 0.05 -0.04 2.56 2.61 2js5A12 MET 41 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2js5A12 GLU 42 H -0.03 0.21 -0.26 -0.55 8.60 7.97 2js5A12 GLU 42 HA -0.02 0.04 0.38 -0.75 4.29 3.94 2js5A12 GLU 42 HB2 -0.04 0.01 0.11 -0.04 2.09 2.13 2js5A12 GLU 42 HB3 -0.04 0.10 0.16 -0.04 1.99 2.17 2js5A12 GLU 42 HG2 -0.03 -0.01 -0.18 -0.04 2.34 2.08 2js5A12 GLU 42 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.29 2js5A12 VAL 43 H -0.02 0.53 -0.02 -0.55 8.24 8.18 2js5A12 VAL 43 HA -0.02 0.01 0.39 -0.75 4.13 3.76 2js5A12 VAL 43 HB 0.00 0.08 0.11 -0.04 2.12 2.26 2js5A12 VAL 43 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 2js5A12 VAL 43 HG23 -0.01 0.05 0.01 -0.04 0.95 0.96 2js5A12 ALA 44 H 0.01 0.68 -0.09 -0.55 8.40 8.44 2js5A12 ALA 44 HA 0.03 -0.01 0.31 -0.75 4.34 3.92 2js5A12 ALA 44 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2js5A12 GLU 45 H 0.01 0.57 -0.19 -0.55 8.60 8.45 2js5A12 GLU 45 HA 0.08 0.01 0.47 -0.75 4.29 4.09 2js5A12 GLU 45 HB2 0.02 0.08 0.17 -0.04 2.09 2.32 2js5A12 GLU 45 HB3 0.01 0.05 0.21 -0.04 1.99 2.22 2js5A12 GLU 45 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 2js5A12 GLU 45 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 2js5A12 LYS 46 H -0.00 0.64 0.03 -0.55 8.42 8.53 2js5A12 LYS 46 HA -0.03 -0.00 0.33 -0.75 4.32 3.87 2js5A12 LYS 46 HB2 -0.03 0.26 0.20 -0.04 1.87 2.25 2js5A12 LYS 46 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.66 2js5A12 LYS 46 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 2js5A12 LYS 46 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 2js5A12 LYS 46 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.62 2js5A12 LYS 46 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 2js5A12 LYS 46 HE2 -0.02 0.38 0.17 -0.04 2.99 3.48 2js5A12 LYS 46 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2js5A12 THR 47 H -0.03 0.75 -0.12 -0.55 8.28 8.33 2js5A12 THR 47 HA -0.26 0.01 0.43 -0.75 4.39 3.81 2js5A12 THR 47 HB -0.02 0.05 0.09 -0.04 4.32 4.40 2js5A12 THR 47 HG23 -0.26 -0.01 -0.11 -0.04 1.22 0.80 2js5A12 TYR 48 H 0.10 0.58 -0.07 -0.55 8.29 8.35 2js5A12 TYR 48 HA 0.08 0.01 0.46 -0.75 4.56 4.36 2js5A12 TYR 48 HB2 0.04 0.04 0.18 -0.04 3.06 3.28 2js5A12 TYR 48 HB3 0.01 0.10 0.21 -0.04 2.98 3.26 2js5A12 TYR 48 HD2 0.07 0.01 0.02 -0.04 7.15 7.21 2js5A12 TYR 48 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.84 2js5A12 GLU 49 H 0.02 0.65 -0.09 -0.55 8.60 8.64 2js5A12 GLU 49 HA -0.17 -0.01 0.47 -0.75 4.29 3.83 2js5A12 GLU 49 HB2 -0.03 0.13 0.16 -0.04 2.09 2.30 2js5A12 GLU 49 HB3 -0.05 -0.07 0.03 -0.04 1.99 1.86 2js5A12 GLU 49 HG2 0.06 0.10 0.11 -0.04 2.34 2.56 2js5A12 GLU 49 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 2js5A12 ALA 50 H -0.13 0.53 -0.28 -0.55 8.40 7.97 2js5A12 ALA 50 HA -0.08 -0.02 0.46 -0.75 4.34 3.95 2js5A12 ALA 50 HB3 -0.21 0.05 0.12 -0.04 1.41 1.34 2js5A12 TYR 51 H -0.21 0.62 -0.06 -0.55 8.29 8.09 2js5A12 TYR 51 HA -0.02 0.02 0.47 -0.75 4.56 4.28 2js5A12 TYR 51 HB2 -0.04 0.13 0.20 -0.04 3.06 3.31 2js5A12 TYR 51 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.93 2js5A12 TYR 51 HD2 0.06 -0.04 -0.00 -0.04 7.15 7.12 2js5A12 TYR 51 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.79 2js5A12 ARG 52 H -0.11 0.56 -0.16 -0.55 8.46 8.19 2js5A12 ARG 52 HA -0.06 0.03 0.52 -0.75 4.34 4.08 2js5A12 ARG 52 HB2 -0.37 0.03 0.12 -0.04 1.90 1.64 2js5A12 ARG 52 HB3 -0.20 0.09 0.20 -0.04 1.80 1.85 2js5A12 ARG 52 HG2 -0.07 -0.01 -0.22 -0.04 1.67 1.33 2js5A12 ARG 52 HG3 -0.07 -0.05 0.05 -0.04 1.67 1.55 2js5A12 ARG 52 HD2 -0.14 0.01 0.00 -0.04 3.22 3.05 2js5A12 ARG 52 HD3 -0.12 0.01 -0.00 -0.04 3.22 3.08 2js5A12 GLN 53 H -0.05 0.78 -0.02 -0.55 8.47 8.63 2js5A12 GLN 53 HA 0.01 -0.03 0.44 -0.75 4.36 4.03 2js5A12 GLN 53 HB2 -0.04 0.27 0.20 -0.04 2.15 2.54 2js5A12 GLN 53 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 2js5A12 GLN 53 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.39 2js5A12 GLN 53 HG3 -0.04 0.00 0.02 -0.04 2.39 2.33 2js5A12 GLN 53 HE21 0.06 -0.01 0.08 -0.04 6.97 7.05 2js5A12 GLN 53 HE22 0.11 -0.03 0.03 -0.04 7.69 7.76 2js5A12 LEU 54 H 0.04 0.58 -0.30 -0.55 8.37 8.14 2js5A12 LEU 54 HA 0.10 -0.02 0.45 -0.75 4.35 4.13 2js5A12 LEU 54 HB2 0.09 0.10 0.13 -0.04 1.64 1.92 2js5A12 LEU 54 HB3 0.11 0.19 0.19 -0.04 1.64 2.09 2js5A12 LEU 54 HG 0.08 -0.02 -0.16 -0.04 1.64 1.50 2js5A12 LEU 54 HD13 0.09 -0.03 0.00 -0.04 0.93 0.95 2js5A12 LEU 54 HD23 0.10 0.00 -0.03 -0.04 0.89 0.93 2js5A12 ASP 55 H 0.05 0.50 -0.14 -0.55 8.40 8.27 2js5A12 ASP 55 HA 0.03 0.03 0.50 -0.75 4.63 4.45 2js5A12 ASP 55 HB2 0.02 0.03 0.14 -0.04 2.71 2.86 2js5A12 ASP 55 HB3 0.01 0.12 0.22 -0.04 2.70 3.01 2js5A12 GLU 56 H 0.03 0.84 0.03 -0.55 8.60 8.96 2js5A12 GLU 56 HA 0.02 0.01 0.41 -0.75 4.29 3.98 2js5A12 GLU 56 HB2 0.02 0.16 0.12 -0.04 2.09 2.34 2js5A12 GLU 56 HB3 0.06 0.06 0.19 -0.04 1.99 2.26 2js5A12 GLU 56 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 2js5A12 GLU 56 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.31 2js5A12 PHE 57 H 0.18 0.82 -0.11 -0.55 8.34 8.68 2js5A12 PHE 57 HA -0.00 -0.01 0.48 -0.75 4.62 4.34 2js5A12 PHE 57 HB2 -0.00 0.04 0.13 -0.04 3.15 3.27 2js5A12 PHE 57 HB3 0.00 0.13 0.13 -0.04 3.06 3.27 2js5A12 PHE 57 HD2 0.00 0.04 -0.02 -0.04 7.28 7.26 2js5A12 PHE 57 HE2 0.00 0.02 0.01 -0.04 7.38 7.36 2js5A12 PHE 57 HZ -0.00 -0.08 0.05 -0.04 7.32 7.25 2js5A12 ARG 58 H 0.08 0.45 -0.32 -0.55 8.46 8.13 2js5A12 ARG 58 HA -0.13 -0.02 0.49 -0.75 4.34 3.93 2js5A12 ARG 58 HB2 0.03 0.16 0.29 -0.04 1.90 2.34 2js5A12 ARG 58 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 2js5A12 ARG 58 HG2 0.04 -0.05 0.05 -0.04 1.67 1.67 2js5A12 ARG 58 HG3 0.04 0.00 0.02 -0.04 1.67 1.69 2js5A12 ARG 58 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 2js5A12 ARG 58 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2js5A12 LYS 59 H -0.02 0.60 -0.17 -0.55 8.42 8.28 2js5A12 LYS 59 HA -0.04 0.04 0.58 -0.75 4.32 4.15 2js5A12 LYS 59 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 2js5A12 LYS 59 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2js5A12 LYS 59 HG2 -0.00 0.31 0.03 -0.04 1.46 1.75 2js5A12 LYS 59 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2js5A12 LYS 59 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2js5A12 LYS 59 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 2js5A12 LYS 59 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2js5A12 LYS 59 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2js5A12 SER 60 H -0.07 0.61 -0.03 -0.55 8.46 8.42 2js5A12 SER 60 HA -0.06 0.04 0.48 -0.75 4.49 4.20 2js5A12 SER 60 HB2 -0.01 0.06 0.15 -0.04 3.95 4.10 2js5A12 SER 60 HB3 -0.20 0.10 0.20 -0.04 3.93 3.99 2js5A12 THR 61 H -0.34 0.80 -0.08 -0.55 8.28 8.11 2js5A12 THR 61 HA -0.23 -0.02 0.42 -0.75 4.39 3.81 2js5A12 THR 61 HB -0.24 0.12 0.16 -0.04 4.32 4.32 2js5A12 THR 61 HG23 -0.14 -0.03 -0.02 -0.04 1.22 0.99 2js5A12 ALA 62 H -0.10 0.46 -0.39 -0.55 8.40 7.82 2js5A12 ALA 62 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2js5A12 ALA 62 HB3 -0.02 0.07 0.14 -0.04 1.41 1.56 2js5A12 SER 63 H -0.04 0.44 -0.35 -0.55 8.46 7.97 2js5A12 SER 63 HA -0.01 0.02 0.38 -0.75 4.49 4.13 2js5A12 SER 63 HB2 -0.02 0.18 0.12 -0.04 3.95 4.19 2js5A12 SER 63 HB3 -0.02 -0.07 0.10 -0.04 3.93 3.90 2js5A12 LEU 64 H 0.00 0.30 -0.52 -0.55 8.37 7.61 2js5A12 LEU 64 HA 0.05 0.12 0.80 -0.75 4.35 4.57 2js5A12 LEU 64 HB2 -0.05 0.10 0.18 -0.04 1.64 1.83 2js5A12 LEU 64 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.51 2js5A12 LEU 64 HG -0.03 -0.07 -0.03 -0.04 1.64 1.47 2js5A12 LEU 64 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2js5A12 LEU 64 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 2js5A12 GLU 65 H 0.01 0.76 0.19 -0.55 8.60 9.01 2js5A12 GLU 65 HA -0.01 -0.00 0.26 -0.75 4.29 3.78 2js5A12 GLU 65 HB2 -0.03 -0.01 0.05 -0.04 2.09 2.06 2js5A12 GLU 65 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 2js5A12 GLU 65 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.30 2js5A12 GLU 65 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.31 2js5A12 HIS 66 H 0.15 0.28 -0.55 -0.55 8.41 7.75 2js5A12 HIS 66 HA 0.02 0.02 0.37 -0.75 4.63 4.29 2js5A12 HIS 66 HB2 0.01 -0.06 0.04 -0.04 3.26 3.21 2js5A12 HIS 66 HB3 -0.00 0.20 0.05 -0.04 3.20 3.41 2js5A12 HIS 66 HD2 0.04 0.02 -0.28 -0.04 6.97 6.70 2js5A12 HIS 66 HE1 -0.03 -0.02 0.06 -0.04 7.75 7.71 2js5A12 HIS 67 H -0.29 0.31 -0.48 -0.55 8.41 7.41 2js5A12 HIS 67 HA -0.23 -0.08 0.28 -0.75 4.63 3.85 2js5A12 HIS 67 HB2 -0.09 0.05 -0.14 -0.04 3.26 3.04 2js5A12 HIS 67 HB3 -0.09 0.15 -0.03 -0.04 3.20 3.19 2js5A12 HIS 67 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.81 2js5A12 HIS 67 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.64 2js5A12 HIS 68 H -0.36 0.04 0.03 -0.55 8.41 7.58 2js5A12 HIS 68 HA -0.23 0.21 0.57 -0.75 4.63 4.43 2js5A12 HIS 68 HB2 0.04 0.06 0.08 -0.04 3.26 3.41 2js5A12 HIS 68 HB3 -0.09 -0.23 0.21 -0.04 3.20 3.05 2js5A12 HIS 68 HD2 0.04 0.05 0.01 -0.04 6.97 7.02 2js5A12 HIS 68 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 2js5A12 HIS 69 H -0.04 -0.04 0.08 -0.55 8.41 7.87 2js5A12 HIS 69 HA -0.31 0.17 0.41 -0.75 4.63 4.15 2js5A12 HIS 69 HB2 -0.18 -0.07 -0.12 -0.04 3.26 2.85 2js5A12 HIS 69 HB3 -0.09 -0.01 -0.16 -0.04 3.20 2.90 2js5A12 HIS 69 HD2 -0.11 -0.06 0.09 -0.04 6.97 6.84 2js5A12 HIS 69 HE1 -0.14 -0.04 0.00 -0.04 7.75 7.53 2js5A12 HIS 70 H 0.18 0.08 0.12 -0.55 8.41 8.24 2js5A12 HIS 70 HA 0.06 0.04 0.42 -0.75 4.63 4.40 2js5A12 HIS 70 HB2 0.04 -0.04 -0.01 -0.04 3.26 3.22 2js5A12 HIS 70 HB3 0.07 0.16 0.18 -0.04 3.20 3.57 2js5A12 HIS 70 HD2 0.07 -0.03 -0.00 -0.04 6.97 6.96 2js5A12 HIS 70 HE1 0.05 -0.03 0.02 -0.04 7.75 7.74 2js5A12 HIS 71 H 0.01 0.38 0.28 -0.55 8.41 8.53 2js5A12 HIS 71 HA -0.13 0.09 0.26 -0.75 4.63 4.10 2js5A12 HIS 71 HB2 -0.31 0.21 -0.31 -0.04 3.26 2.81 2js5A12 HIS 71 HB3 -0.56 -0.03 -0.07 -0.04 3.20 2.50 2js5A12 HIS 71 HD2 -0.10 -0.01 0.00 -0.04 6.97 6.82 2js5A12 HIS 71 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.66