============================================================================= 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 -3.614 -8.844 8.788 -99.200 -91.000 TRP 37 1.040 4.801 -8.218 -7.879 -99.200 -91.000 TRP6 37 1.020 5.846 -6.485 -9.092 -99.200 -91.000 TYR 48 0.840 -2.145 7.512 4.567 -99.200 -91.000 TYR 51 0.840 -8.675 4.328 9.408 -99.200 -91.000 PHE 57 1.000 -19.193 12.359 7.030 -99.200 -91.000 HIS 66 0.900 -20.275 19.313 21.559 -99.200 -91.000 HIS 67 0.900 -24.582 22.059 16.029 -99.200 -91.000 HIS 68 0.900 -28.350 15.212 18.070 -99.200 -91.000 HIS 69 0.900 -31.193 25.024 18.559 -99.200 -91.000 HIS 70 0.900 -36.970 18.695 18.392 -99.200 -91.000 HIS 71 0.900 -34.655 23.278 13.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js5B1 MET 1 HA 0.00 -0.01 0.10 -0.75 4.52 3.86 2js5B1 MET 1 HB2 0.00 -0.00 0.04 -0.04 2.15 2.15 2js5B1 MET 1 HB3 0.00 -0.02 -0.03 -0.04 2.03 1.94 2js5B1 MET 1 HG2 0.00 -0.02 0.11 -0.04 2.63 2.68 2js5B1 MET 1 HG3 -0.00 0.01 0.05 -0.04 2.56 2.57 2js5B1 MET 1 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 2js5B1 SER 2 H 0.01 0.24 0.08 -0.55 8.46 8.24 2js5B1 SER 2 HA 0.01 0.05 0.54 -0.75 4.49 4.34 2js5B1 SER 2 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 2js5B1 SER 2 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 2js5B1 GLU 3 H 0.01 0.20 0.21 -0.55 8.60 8.47 2js5B1 GLU 3 HA 0.02 0.15 0.94 -0.75 4.29 4.65 2js5B1 GLU 3 HB2 0.01 0.13 -0.12 -0.04 2.09 2.07 2js5B1 GLU 3 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 2js5B1 GLU 3 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.18 2js5B1 GLU 3 HG3 0.01 0.06 -0.03 -0.04 2.34 2.33 2js5B1 GLY 4 H 0.03 0.26 0.06 -0.55 8.43 8.24 2js5B1 GLY 4 HA2 0.02 0.13 0.60 -0.51 4.01 4.25 2js5B1 GLY 4 HA3 0.02 0.05 0.37 -0.51 4.01 3.94 2js5B1 ALA 5 H 0.02 0.28 0.15 -0.55 8.40 8.30 2js5B1 ALA 5 HA 0.04 0.12 0.38 -0.75 4.34 4.13 2js5B1 ALA 5 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 2js5B1 GLU 6 H 0.02 0.10 -0.14 -0.55 8.60 8.04 2js5B1 GLU 6 HA 0.02 0.14 0.51 -0.75 4.29 4.21 2js5B1 GLU 6 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 2js5B1 GLU 6 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 2js5B1 GLU 6 HG2 0.02 -0.17 0.02 -0.04 2.34 2.16 2js5B1 GLU 6 HG3 0.01 0.11 -0.00 -0.04 2.34 2.41 2js5B1 GLU 7 H 0.02 0.08 -0.22 -0.55 8.60 7.94 2js5B1 GLU 7 HA 0.00 0.09 0.46 -0.75 4.29 4.09 2js5B1 GLU 7 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2js5B1 GLU 7 HB3 0.03 0.13 0.07 -0.04 1.99 2.18 2js5B1 GLU 7 HG2 0.01 0.01 -0.13 -0.04 2.34 2.18 2js5B1 GLU 7 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2js5B1 LEU 8 H 0.07 0.42 -0.14 -0.55 8.37 8.17 2js5B1 LEU 8 HA 0.23 0.06 0.46 -0.75 4.35 4.34 2js5B1 LEU 8 HB2 0.12 0.05 0.23 -0.04 1.64 2.00 2js5B1 LEU 8 HB3 0.33 0.02 0.04 -0.04 1.64 1.98 2js5B1 LEU 8 HG 0.09 0.28 0.02 -0.04 1.64 1.99 2js5B1 LEU 8 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 2js5B1 LEU 8 HD23 0.23 0.01 0.01 -0.04 0.89 1.09 2js5B1 LYS 9 H 0.07 0.66 -0.10 -0.55 8.42 8.50 2js5B1 LYS 9 HA 0.07 0.03 0.47 -0.75 4.32 4.15 2js5B1 LYS 9 HB2 0.05 0.05 0.17 -0.04 1.87 2.10 2js5B1 LYS 9 HB3 0.02 0.09 0.22 -0.04 1.79 2.09 2js5B1 LYS 9 HG2 0.01 -0.03 -0.19 -0.04 1.46 1.21 2js5B1 LYS 9 HG3 0.03 -0.00 0.04 -0.04 1.46 1.48 2js5B1 LYS 9 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2js5B1 LYS 9 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 2js5B1 LYS 9 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2js5B1 LYS 9 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2js5B1 ALA 10 H -0.00 0.61 -0.10 -0.55 8.40 8.36 2js5B1 ALA 10 HA -0.03 0.00 0.40 -0.75 4.34 3.96 2js5B1 ALA 10 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2js5B1 LYS 11 H -0.10 0.50 -0.41 -0.55 8.42 7.85 2js5B1 LYS 11 HA -0.17 0.01 0.50 -0.75 4.32 3.91 2js5B1 LYS 11 HB2 -0.17 0.11 0.15 -0.04 1.87 1.92 2js5B1 LYS 11 HB3 -0.59 0.12 0.23 -0.04 1.79 1.51 2js5B1 LYS 11 HG2 -0.31 -0.00 0.00 -0.04 1.46 1.11 2js5B1 LYS 11 HG3 -0.52 -0.03 -0.13 -0.04 1.46 0.74 2js5B1 LYS 11 HD2 -0.15 -0.05 0.07 -0.04 1.69 1.52 2js5B1 LYS 11 HD3 -0.10 0.01 0.01 -0.04 1.68 1.56 2js5B1 LYS 11 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 2js5B1 LYS 11 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2js5B1 LEU 12 H -0.38 0.65 0.05 -0.55 8.37 8.14 2js5B1 LEU 12 HA -0.33 0.02 0.45 -0.75 4.35 3.74 2js5B1 LEU 12 HB2 -0.03 0.02 0.13 -0.04 1.64 1.72 2js5B1 LEU 12 HB3 0.00 0.09 0.18 -0.04 1.64 1.87 2js5B1 LEU 12 HG 0.00 -0.02 -0.16 -0.04 1.64 1.42 2js5B1 LEU 12 HD13 0.06 -0.02 0.05 -0.04 0.93 0.99 2js5B1 LEU 12 HD23 0.14 0.00 -0.02 -0.04 0.89 0.97 2js5B1 LYS 13 H -0.08 0.74 -0.13 -0.55 8.42 8.40 2js5B1 LYS 13 HA -0.03 0.01 0.43 -0.75 4.32 3.98 2js5B1 LYS 13 HB2 -0.02 0.08 0.09 -0.04 1.87 1.97 2js5B1 LYS 13 HB3 -0.04 0.07 0.16 -0.04 1.79 1.94 2js5B1 LYS 13 HG2 -0.02 -0.02 -0.15 -0.04 1.46 1.24 2js5B1 LYS 13 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 2js5B1 LYS 13 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 2js5B1 LYS 13 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2js5B1 LYS 13 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2js5B1 LYS 13 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2js5B1 LYS 14 H -0.08 0.62 -0.18 -0.55 8.42 8.22 2js5B1 LYS 14 HA -0.04 -0.01 0.41 -0.75 4.32 3.93 2js5B1 LYS 14 HB2 -0.06 0.20 0.22 -0.04 1.87 2.19 2js5B1 LYS 14 HB3 -0.08 0.06 0.15 -0.04 1.79 1.88 2js5B1 LYS 14 HG2 -0.04 -0.06 -0.01 -0.04 1.46 1.32 2js5B1 LYS 14 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 2js5B1 LYS 14 HD2 -0.04 0.02 0.01 -0.04 1.69 1.63 2js5B1 LYS 14 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 2js5B1 LYS 14 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2js5B1 LYS 14 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2js5B1 LEU 15 H -0.11 0.64 -0.13 -0.55 8.37 8.22 2js5B1 LEU 15 HA -0.05 -0.01 0.52 -0.75 4.35 4.06 2js5B1 LEU 15 HB2 -0.15 0.14 0.20 -0.04 1.64 1.79 2js5B1 LEU 15 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.48 2js5B1 LEU 15 HG -0.11 -0.02 -0.06 -0.04 1.64 1.41 2js5B1 LEU 15 HD13 -0.04 0.02 0.08 -0.04 0.93 0.95 2js5B1 LEU 15 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.72 2js5B1 ASN 16 H -0.06 0.64 -0.15 -0.55 8.53 8.41 2js5B1 ASN 16 HA -0.02 -0.01 0.41 -0.75 4.76 4.39 2js5B1 ASN 16 HB2 -0.03 0.14 0.17 -0.04 2.88 3.12 2js5B1 ASN 16 HB3 -0.02 0.10 0.19 -0.04 2.79 3.02 2js5B1 ASN 16 HD21 -0.01 0.02 -0.01 -0.04 7.03 7.00 2js5B1 ASN 16 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2js5B1 ALA 17 H -0.02 0.60 -0.11 -0.55 8.40 8.33 2js5B1 ALA 17 HA 0.01 0.01 0.40 -0.75 4.34 4.00 2js5B1 ALA 17 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2js5B1 GLN 18 H -0.01 0.56 -0.17 -0.55 8.47 8.30 2js5B1 GLN 18 HA 0.01 -0.01 0.39 -0.75 4.36 4.00 2js5B1 GLN 18 HB2 -0.01 0.07 0.16 -0.04 2.15 2.33 2js5B1 GLN 18 HB3 -0.00 0.09 0.21 -0.04 2.02 2.28 2js5B1 GLN 18 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.18 2js5B1 GLN 18 HG3 0.01 -0.05 0.05 -0.04 2.39 2.35 2js5B1 GLN 18 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2js5B1 GLN 18 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2js5B1 ALA 19 H 0.02 0.77 -0.07 -0.55 8.40 8.57 2js5B1 ALA 19 HA 0.07 -0.02 0.39 -0.75 4.34 4.04 2js5B1 ALA 19 HB3 0.15 0.03 0.07 -0.04 1.41 1.61 2js5B1 THR 20 H 0.04 0.53 -0.28 -0.55 8.28 8.01 2js5B1 THR 20 HA 0.05 0.00 0.45 -0.75 4.39 4.14 2js5B1 THR 20 HB 0.02 0.14 0.16 -0.04 4.32 4.60 2js5B1 THR 20 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.16 2js5B1 ALA 21 H 0.02 0.53 -0.13 -0.55 8.40 8.28 2js5B1 ALA 21 HA 0.02 0.02 0.43 -0.75 4.34 4.05 2js5B1 ALA 21 HB3 0.01 0.03 0.13 -0.04 1.41 1.55 2js5B1 LEU 22 H 0.03 0.58 -0.07 -0.55 8.37 8.36 2js5B1 LEU 22 HA 0.02 0.02 0.50 -0.75 4.35 4.14 2js5B1 LEU 22 HB2 0.04 0.14 0.15 -0.04 1.64 1.93 2js5B1 LEU 22 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 2js5B1 LEU 22 HG 0.03 -0.03 -0.09 -0.04 1.64 1.51 2js5B1 LEU 22 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2js5B1 LEU 22 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2js5B1 LYS 23 H 0.03 0.56 -0.19 -0.55 8.42 8.27 2js5B1 LYS 23 HA 0.00 -0.01 0.41 -0.75 4.32 3.97 2js5B1 LYS 23 HB2 0.02 0.11 0.16 -0.04 1.87 2.12 2js5B1 LYS 23 HB3 0.03 0.15 0.25 -0.04 1.79 2.18 2js5B1 LYS 23 HG2 0.02 -0.03 -0.26 -0.04 1.46 1.15 2js5B1 LYS 23 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.36 2js5B1 LYS 23 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2js5B1 LYS 23 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 2js5B1 LYS 23 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2js5B1 LYS 23 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2js5B1 MET 24 H 0.04 0.53 -0.13 -0.55 8.47 8.36 2js5B1 MET 24 HA 0.10 0.04 0.41 -0.75 4.52 4.32 2js5B1 MET 24 HB2 0.04 -0.04 0.06 -0.04 2.15 2.17 2js5B1 MET 24 HB3 0.05 0.02 0.11 -0.04 2.03 2.17 2js5B1 MET 24 HG2 0.03 0.22 0.20 -0.04 2.63 3.04 2js5B1 MET 24 HG3 0.02 -0.01 -0.04 -0.04 2.56 2.49 2js5B1 MET 24 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 2js5B1 ASP 25 H 0.03 0.33 -0.35 -0.55 8.40 7.86 2js5B1 ASP 25 HA 0.02 0.04 0.43 -0.75 4.63 4.36 2js5B1 ASP 25 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 2js5B1 ASP 25 HB3 0.02 0.06 0.18 -0.04 2.70 2.92 2js5B1 LEU 26 H 0.04 0.71 -0.06 -0.55 8.37 8.52 2js5B1 LEU 26 HA 0.04 -0.02 0.39 -0.75 4.35 4.01 2js5B1 LEU 26 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 2js5B1 LEU 26 HB3 0.04 0.15 0.12 -0.04 1.64 1.90 2js5B1 LEU 26 HG 0.04 0.00 -0.19 -0.04 1.64 1.45 2js5B1 LEU 26 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 2js5B1 LEU 26 HD23 0.02 0.00 -0.05 -0.04 0.89 0.81 2js5B1 HIS 27 H 0.13 0.45 -0.24 -0.55 8.41 8.20 2js5B1 HIS 27 HA 0.00 0.02 0.39 -0.75 4.63 4.30 2js5B1 HIS 27 HB2 -0.00 0.07 0.12 -0.04 3.26 3.41 2js5B1 HIS 27 HB3 0.00 0.11 0.13 -0.04 3.20 3.40 2js5B1 HIS 27 HD2 0.00 -0.03 0.10 -0.04 6.97 7.00 2js5B1 HIS 27 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 2js5B1 ASP 28 H 0.05 0.41 -0.31 -0.55 8.40 8.01 2js5B1 ASP 28 HA -0.10 0.05 0.49 -0.75 4.63 4.32 2js5B1 ASP 28 HB2 -0.04 0.10 0.15 -0.04 2.71 2.88 2js5B1 ASP 28 HB3 -0.00 0.07 0.17 -0.04 2.70 2.90 2js5B1 LEU 29 H 0.03 0.71 0.00 -0.55 8.37 8.57 2js5B1 LEU 29 HA 0.03 0.00 0.18 -0.75 4.35 3.82 2js5B1 LEU 29 HB2 0.03 0.05 0.06 -0.04 1.64 1.73 2js5B1 LEU 29 HB3 0.04 0.07 0.08 -0.04 1.64 1.79 2js5B1 LEU 29 HG 0.06 -0.00 -0.25 -0.04 1.64 1.42 2js5B1 LEU 29 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.76 2js5B1 LEU 29 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 2js5B1 ALA 30 H 0.06 0.51 -0.42 -0.55 8.40 8.00 2js5B1 ALA 30 HA 0.05 -0.03 0.36 -0.75 4.34 3.96 2js5B1 ALA 30 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 2js5B1 GLU 31 H 0.03 0.35 -0.27 -0.55 8.60 8.16 2js5B1 GLU 31 HA 0.02 0.10 0.73 -0.75 4.29 4.38 2js5B1 GLU 31 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 2js5B1 GLU 31 HB3 -0.02 0.08 0.14 -0.04 1.99 2.15 2js5B1 GLU 31 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.27 2js5B1 GLU 31 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 2js5B1 ASP 32 H 0.02 0.50 -0.05 -0.55 8.40 8.32 2js5B1 ASP 32 HA 0.02 0.11 0.42 -0.75 4.63 4.43 2js5B1 ASP 32 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 2js5B1 ASP 32 HB3 0.02 -0.10 -0.04 -0.04 2.70 2.55 2js5B1 LEU 33 H 0.03 0.14 -1.16 -0.55 8.37 6.84 2js5B1 LEU 33 HA 0.10 -0.10 0.35 -0.75 4.35 3.94 2js5B1 LEU 33 HB2 0.02 0.09 -0.01 -0.04 1.64 1.69 2js5B1 LEU 33 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 2js5B1 LEU 33 HG 0.04 0.26 0.07 -0.04 1.64 1.97 2js5B1 LEU 33 HD13 0.02 -0.04 0.06 -0.04 0.93 0.93 2js5B1 LEU 33 HD23 0.09 -0.05 0.02 -0.04 0.89 0.91 2js5B1 PRO 34 HA 0.43 -0.29 0.34 -0.51 4.44 4.42 2js5B1 PRO 34 HB2 -0.00 0.14 0.27 -0.04 2.28 2.64 2js5B1 PRO 34 HB3 -0.08 -0.03 0.07 -0.04 2.02 1.94 2js5B1 PRO 34 HG2 -0.15 0.09 0.04 -0.04 2.03 1.96 2js5B1 PRO 34 HG3 -0.45 -0.01 0.10 -0.04 2.03 1.63 2js5B1 PRO 34 HD2 -0.04 0.17 -0.06 -0.04 3.68 3.71 2js5B1 PRO 34 HD3 -0.01 0.02 0.20 -0.04 3.65 3.82 2js5B1 THR 35 H 0.45 -0.26 0.00 -0.55 8.28 7.92 2js5B1 THR 35 HA 0.13 0.07 0.44 -0.75 4.39 4.27 2js5B1 THR 35 HB 0.08 0.14 -0.13 -0.04 4.32 4.37 2js5B1 THR 35 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.09 2js5B1 GLY 36 H 0.11 0.36 0.03 -0.55 8.43 8.39 2js5B1 GLY 36 HA2 -0.10 0.22 0.77 -0.51 4.01 4.39 2js5B1 GLY 36 HA3 -0.01 0.13 0.39 -0.51 4.01 4.00 2js5B1 TRP 37 H 0.18 0.03 0.02 -0.55 7.97 7.66 2js5B1 TRP 37 HA 0.00 0.16 0.37 -0.75 4.62 4.40 2js5B1 TRP 37 HB2 -0.00 0.08 0.14 -0.04 3.23 3.41 2js5B1 TRP 37 HB3 -0.00 0.04 0.21 -0.04 3.23 3.44 2js5B1 TRP 37 HD1 -0.00 -0.31 0.07 -0.04 7.22 6.94 2js5B1 TRP 37 HE1 -0.00 0.09 -0.03 -0.04 10.20 10.22 2js5B1 TRP 37 HE3 -0.00 -0.03 -0.18 -0.04 7.59 7.34 2js5B1 TRP 37 HZ2 -0.00 0.04 -0.01 -0.04 7.44 7.42 2js5B1 TRP 37 HZ3 -0.00 0.02 -0.04 -0.04 7.13 7.07 2js5B1 TRP 37 HH2 -0.00 0.03 -0.01 -0.04 7.19 7.16 2js5B1 ASN 38 H -0.78 0.10 -0.36 -0.55 8.53 6.93 2js5B1 ASN 38 HA -0.50 0.12 0.46 -0.75 4.76 4.09 2js5B1 ASN 38 HB2 -0.99 0.02 0.07 -0.04 2.88 1.94 2js5B1 ASN 38 HB3 -0.45 0.03 -0.00 -0.04 2.79 2.33 2js5B1 ASN 38 HD21 -0.48 -0.00 0.05 -0.04 7.03 6.55 2js5B1 ASN 38 HD22 -0.20 0.02 0.04 -0.04 7.74 7.56 2js5B1 ARG 39 H -0.13 0.41 -0.49 -0.55 8.46 7.71 2js5B1 ARG 39 HA -0.06 0.11 0.54 -0.75 4.34 4.17 2js5B1 ARG 39 HB2 -0.07 -0.02 0.02 -0.04 1.90 1.79 2js5B1 ARG 39 HB3 -0.04 0.32 0.14 -0.04 1.80 2.17 2js5B1 ARG 39 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.57 2js5B1 ARG 39 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.64 2js5B1 ARG 39 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2js5B1 ARG 39 HD3 -0.02 0.04 0.01 -0.04 3.22 3.22 2js5B1 ILE 40 H 0.02 0.37 -0.35 -0.55 8.25 7.74 2js5B1 ILE 40 HA 0.04 0.07 0.26 -0.75 4.18 3.79 2js5B1 ILE 40 HB 0.11 0.07 0.17 -0.04 1.89 2.20 2js5B1 ILE 40 HG12 0.10 0.03 0.01 -0.04 1.49 1.58 2js5B1 ILE 40 HG13 0.15 -0.09 0.19 -0.04 1.21 1.42 2js5B1 ILE 40 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 2js5B1 ILE 40 HD13 0.18 0.01 0.08 -0.04 0.88 1.12 2js5B1 MET 41 H 0.03 0.21 -0.15 -0.55 8.47 8.01 2js5B1 MET 41 HA 0.02 0.08 0.31 -0.75 4.52 4.17 2js5B1 MET 41 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 2js5B1 MET 41 HB3 0.01 0.03 0.01 -0.04 2.03 2.04 2js5B1 MET 41 HG2 0.05 -0.00 0.06 -0.04 2.63 2.70 2js5B1 MET 41 HG3 0.03 0.05 0.03 -0.04 2.56 2.63 2js5B1 MET 41 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2js5B1 GLU 42 H -0.00 0.15 -0.21 -0.55 8.60 7.99 2js5B1 GLU 42 HA 0.01 0.05 0.41 -0.75 4.29 4.00 2js5B1 GLU 42 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2js5B1 GLU 42 HB3 -0.01 0.09 0.08 -0.04 1.99 2.11 2js5B1 GLU 42 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.20 2js5B1 GLU 42 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.34 2js5B1 VAL 43 H 0.01 0.56 -0.14 -0.55 8.24 8.12 2js5B1 VAL 43 HA 0.02 0.00 0.48 -0.75 4.13 3.88 2js5B1 VAL 43 HB 0.02 0.14 0.15 -0.04 2.12 2.39 2js5B1 VAL 43 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 2js5B1 VAL 43 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 2js5B1 ALA 44 H 0.02 0.67 -0.04 -0.55 8.40 8.51 2js5B1 ALA 44 HA 0.04 -0.00 0.36 -0.75 4.34 3.99 2js5B1 ALA 44 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 2js5B1 GLU 45 H 0.02 0.80 -0.06 -0.55 8.60 8.82 2js5B1 GLU 45 HA 0.05 -0.00 0.39 -0.75 4.29 3.97 2js5B1 GLU 45 HB2 0.02 0.09 0.23 -0.04 2.09 2.39 2js5B1 GLU 45 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 2js5B1 GLU 45 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2js5B1 GLU 45 HG3 0.00 0.13 0.06 -0.04 2.34 2.50 2js5B1 LYS 46 H 0.04 0.70 -0.05 -0.55 8.42 8.56 2js5B1 LYS 46 HA 0.05 -0.00 0.43 -0.75 4.32 4.05 2js5B1 LYS 46 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 2js5B1 LYS 46 HB3 0.03 -0.05 0.04 -0.04 1.79 1.76 2js5B1 LYS 46 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 2js5B1 LYS 46 HG3 0.02 0.06 0.10 -0.04 1.46 1.61 2js5B1 LYS 46 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2js5B1 LYS 46 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2js5B1 LYS 46 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2js5B1 LYS 46 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2js5B1 THR 47 H 0.06 0.80 -0.01 -0.55 8.28 8.58 2js5B1 THR 47 HA 0.06 -0.01 0.42 -0.75 4.39 4.10 2js5B1 THR 47 HB 0.06 0.05 0.08 -0.04 4.32 4.47 2js5B1 THR 47 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 2js5B1 TYR 48 H 0.18 0.68 -0.09 -0.55 8.29 8.50 2js5B1 TYR 48 HA 0.03 0.01 0.40 -0.75 4.56 4.25 2js5B1 TYR 48 HB2 0.01 0.09 0.16 -0.04 3.06 3.27 2js5B1 TYR 48 HB3 0.02 0.05 0.15 -0.04 2.98 3.16 2js5B1 TYR 48 HD2 0.01 0.01 -0.06 -0.04 7.15 7.06 2js5B1 TYR 48 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 2js5B1 GLU 49 H 0.16 0.57 -0.14 -0.55 8.60 8.64 2js5B1 GLU 49 HA 0.09 -0.00 0.39 -0.75 4.29 4.01 2js5B1 GLU 49 HB2 0.10 0.13 0.18 -0.04 2.09 2.47 2js5B1 GLU 49 HB3 0.07 0.04 0.20 -0.04 1.99 2.25 2js5B1 GLU 49 HG2 0.04 -0.05 -0.13 -0.04 2.34 2.16 2js5B1 GLU 49 HG3 0.06 -0.03 0.05 -0.04 2.34 2.38 2js5B1 ALA 50 H 0.06 0.69 -0.02 -0.55 8.40 8.58 2js5B1 ALA 50 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 2js5B1 ALA 50 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2js5B1 TYR 51 H 0.12 0.48 -0.27 -0.55 8.29 8.07 2js5B1 TYR 51 HA -0.04 0.01 0.42 -0.75 4.56 4.19 2js5B1 TYR 51 HB2 -0.05 0.19 0.18 -0.04 3.06 3.33 2js5B1 TYR 51 HB3 -0.15 0.08 0.07 -0.04 2.98 2.94 2js5B1 TYR 51 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.02 2js5B1 TYR 51 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.77 2js5B1 ARG 52 H -0.02 0.45 -0.24 -0.55 8.46 8.10 2js5B1 ARG 52 HA -0.07 0.02 0.51 -0.75 4.34 4.05 2js5B1 ARG 52 HB2 -0.03 0.21 0.30 -0.04 1.90 2.35 2js5B1 ARG 52 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.69 2js5B1 ARG 52 HG2 -0.40 0.27 0.12 -0.04 1.67 1.62 2js5B1 ARG 52 HG3 -0.07 -0.05 0.02 -0.04 1.67 1.52 2js5B1 ARG 52 HD2 -0.05 -0.04 0.04 -0.04 3.22 3.13 2js5B1 ARG 52 HD3 -0.15 -0.02 0.04 -0.04 3.22 3.04 2js5B1 GLN 53 H -0.01 0.66 0.06 -0.55 8.47 8.63 2js5B1 GLN 53 HA 0.02 0.00 0.43 -0.75 4.36 4.05 2js5B1 GLN 53 HB2 0.01 0.02 0.12 -0.04 2.15 2.27 2js5B1 GLN 53 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 2js5B1 GLN 53 HG2 -0.00 -0.01 -0.12 -0.04 2.40 2.23 2js5B1 GLN 53 HG3 0.04 -0.04 0.07 -0.04 2.39 2.42 2js5B1 GLN 53 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2js5B1 GLN 53 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2js5B1 LEU 54 H -0.06 0.55 -0.29 -0.55 8.37 8.02 2js5B1 LEU 54 HA -0.04 -0.00 0.49 -0.75 4.35 4.04 2js5B1 LEU 54 HB2 -0.11 0.14 0.11 -0.04 1.64 1.74 2js5B1 LEU 54 HB3 -0.29 0.13 0.18 -0.04 1.64 1.62 2js5B1 LEU 54 HG -0.09 -0.05 0.03 -0.04 1.64 1.48 2js5B1 LEU 54 HD13 -0.12 -0.01 -0.18 -0.04 0.93 0.58 2js5B1 LEU 54 HD23 -0.23 -0.01 -0.21 -0.04 0.89 0.40 2js5B1 ASP 55 H -0.16 0.66 -0.08 -0.55 8.40 8.27 2js5B1 ASP 55 HA -0.10 0.00 0.45 -0.75 4.63 4.23 2js5B1 ASP 55 HB2 -0.19 0.06 0.18 -0.04 2.71 2.72 2js5B1 ASP 55 HB3 -0.07 0.11 0.23 -0.04 2.70 2.94 2js5B1 GLU 56 H -0.02 0.79 -0.03 -0.55 8.60 8.80 2js5B1 GLU 56 HA -0.01 0.02 0.46 -0.75 4.29 4.01 2js5B1 GLU 56 HB2 0.03 0.06 0.19 -0.04 2.09 2.33 2js5B1 GLU 56 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 2js5B1 GLU 56 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2js5B1 GLU 56 HG3 -0.00 0.13 0.03 -0.04 2.34 2.46 2js5B1 PHE 57 H 0.13 0.68 -0.18 -0.55 8.34 8.41 2js5B1 PHE 57 HA -0.03 -0.01 0.52 -0.75 4.62 4.35 2js5B1 PHE 57 HB2 -0.03 0.10 0.17 -0.04 3.15 3.34 2js5B1 PHE 57 HB3 -0.05 0.12 0.18 -0.04 3.06 3.26 2js5B1 PHE 57 HD2 -0.03 0.04 -0.06 -0.04 7.28 7.19 2js5B1 PHE 57 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.32 2js5B1 PHE 57 HZ -0.02 -0.16 0.10 -0.04 7.32 7.20 2js5B1 ARG 58 H 0.08 0.58 -0.20 -0.55 8.46 8.36 2js5B1 ARG 58 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 2js5B1 ARG 58 HB2 -0.02 0.15 0.25 -0.04 1.90 2.25 2js5B1 ARG 58 HB3 -0.02 -0.01 -0.00 -0.04 1.80 1.73 2js5B1 ARG 58 HG2 0.05 -0.02 0.04 -0.04 1.67 1.69 2js5B1 ARG 58 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.59 2js5B1 ARG 58 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2js5B1 ARG 58 HD3 0.00 -0.05 0.11 -0.04 3.22 3.25 2js5B1 LYS 59 H -0.04 0.59 -0.14 -0.55 8.42 8.28 2js5B1 LYS 59 HA -0.05 0.04 0.57 -0.75 4.32 4.13 2js5B1 LYS 59 HB2 -0.04 0.13 0.22 -0.04 1.87 2.14 2js5B1 LYS 59 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.66 2js5B1 LYS 59 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.39 2js5B1 LYS 59 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 2js5B1 LYS 59 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.55 2js5B1 LYS 59 HD3 -0.03 0.10 -0.03 -0.04 1.68 1.69 2js5B1 LYS 59 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2js5B1 LYS 59 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2js5B1 SER 60 H -0.12 0.53 -0.14 -0.55 8.46 8.18 2js5B1 SER 60 HA -0.12 0.03 0.38 -0.75 4.49 4.02 2js5B1 SER 60 HB2 -0.44 0.07 0.27 -0.04 3.95 3.81 2js5B1 SER 60 HB3 -0.23 -0.06 0.06 -0.04 3.93 3.66 2js5B1 THR 61 H -0.39 0.91 0.05 -0.55 8.28 8.30 2js5B1 THR 61 HA -0.27 -0.01 0.33 -0.75 4.39 3.70 2js5B1 THR 61 HB -0.60 0.01 0.11 -0.04 4.32 3.80 2js5B1 THR 61 HG23 -0.06 0.04 0.03 -0.04 1.22 1.19 2js5B1 ALA 62 H -0.11 0.43 -0.39 -0.55 8.40 7.78 2js5B1 ALA 62 HA -0.03 -0.00 0.44 -0.75 4.34 4.00 2js5B1 ALA 62 HB3 -0.02 0.04 0.12 -0.04 1.41 1.50 2js5B1 SER 63 H -0.08 0.44 -0.28 -0.55 8.46 8.00 2js5B1 SER 63 HA -0.03 0.04 0.48 -0.75 4.49 4.24 2js5B1 SER 63 HB2 -0.05 0.16 0.16 -0.04 3.95 4.17 2js5B1 SER 63 HB3 -0.02 -0.07 0.08 -0.04 3.93 3.88 2js5B1 LEU 64 H -0.10 0.29 -0.28 -0.55 8.37 7.72 2js5B1 LEU 64 HA -0.19 0.12 0.62 -0.75 4.35 4.15 2js5B1 LEU 64 HB2 -0.16 0.06 0.17 -0.04 1.64 1.67 2js5B1 LEU 64 HB3 -0.21 -0.04 -0.02 -0.04 1.64 1.33 2js5B1 LEU 64 HG -0.08 -0.07 -0.01 -0.04 1.64 1.44 2js5B1 LEU 64 HD13 0.06 0.00 0.01 -0.04 0.93 0.97 2js5B1 LEU 64 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.74 2js5B1 GLU 65 H -0.15 0.67 0.05 -0.55 8.60 8.63 2js5B1 GLU 65 HA -0.40 -0.00 0.27 -0.75 4.29 3.40 2js5B1 GLU 65 HB2 -0.09 0.02 0.12 -0.04 2.09 2.09 2js5B1 GLU 65 HB3 -0.04 0.07 0.09 -0.04 1.99 2.07 2js5B1 GLU 65 HG2 0.06 0.01 0.01 -0.04 2.34 2.38 2js5B1 GLU 65 HG3 0.05 -0.06 0.05 -0.04 2.34 2.34 2js5B1 HIS 66 H -0.03 0.17 -0.90 -0.55 8.41 7.12 2js5B1 HIS 66 HA 0.01 0.00 0.30 -0.75 4.63 4.18 2js5B1 HIS 66 HB2 -0.00 0.25 0.13 -0.04 3.26 3.60 2js5B1 HIS 66 HB3 0.07 0.09 -0.03 -0.04 3.20 3.29 2js5B1 HIS 66 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 2js5B1 HIS 66 HE1 0.03 -0.04 0.02 -0.04 7.75 7.72 2js5B1 HIS 67 H -0.32 0.45 -0.61 -0.55 8.41 7.38 2js5B1 HIS 67 HA 0.02 0.15 0.85 -0.75 4.63 4.90 2js5B1 HIS 67 HB2 0.06 -0.07 0.03 -0.04 3.26 3.24 2js5B1 HIS 67 HB3 0.07 0.02 -0.08 -0.04 3.20 3.17 2js5B1 HIS 67 HD2 0.04 0.10 0.04 -0.04 6.97 7.10 2js5B1 HIS 67 HE1 -0.04 -0.08 0.07 -0.04 7.75 7.66 2js5B1 HIS 68 H 0.12 0.22 -0.11 -0.55 8.41 8.10 2js5B1 HIS 68 HA 0.04 0.10 0.79 -0.75 4.63 4.80 2js5B1 HIS 68 HB2 0.02 0.01 0.18 -0.04 3.26 3.42 2js5B1 HIS 68 HB3 0.05 -0.05 0.04 -0.04 3.20 3.19 2js5B1 HIS 68 HD2 -0.03 0.09 0.05 -0.04 6.97 7.03 2js5B1 HIS 68 HE1 -0.01 -0.06 0.00 -0.04 7.75 7.63 2js5B1 HIS 69 H 0.23 0.31 0.09 -0.55 8.41 8.50 2js5B1 HIS 69 HA 0.14 0.13 0.79 -0.75 4.63 4.94 2js5B1 HIS 69 HB2 0.16 0.06 -0.07 -0.04 3.26 3.37 2js5B1 HIS 69 HB3 0.16 -0.02 0.05 -0.04 3.20 3.34 2js5B1 HIS 69 HD2 0.06 0.01 -0.05 -0.04 6.97 6.95 2js5B1 HIS 69 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.69 2js5B1 HIS 70 H -0.08 0.20 0.13 -0.55 8.41 8.11 2js5B1 HIS 70 HA 0.01 0.08 0.63 -0.75 4.63 4.60 2js5B1 HIS 70 HB2 -0.05 0.05 0.08 -0.04 3.26 3.30 2js5B1 HIS 70 HB3 -0.05 0.01 0.05 -0.04 3.20 3.16 2js5B1 HIS 70 HD2 -0.02 0.03 -0.08 -0.04 6.97 6.86 2js5B1 HIS 70 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.65 2js5B1 HIS 71 H -0.38 0.16 0.10 -0.55 8.41 7.74 2js5B1 HIS 71 HA 0.06 0.22 0.62 -0.75 4.63 4.77 2js5B1 HIS 71 HB2 0.06 0.00 0.04 -0.04 3.26 3.32 2js5B1 HIS 71 HB3 0.15 0.07 -0.23 -0.04 3.20 3.15 2js5B1 HIS 71 HD2 0.10 0.23 -0.08 -0.04 6.97 7.17 2js5B1 HIS 71 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71