============================================================================= 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. TYR 16 0.840 2.504 9.405 3.536 -99.200 -91.000 PHE 31 1.000 -3.280 -1.181 -1.202 -99.200 -91.000 PHE 39 1.000 -2.621 -5.186 -6.710 -99.200 -91.000 HIS 40 0.900 -12.294 -6.543 -11.592 -99.200 -91.000 PHE 44 1.000 -3.912 -13.940 -5.479 -99.200 -91.000 HIS 51 0.900 -6.496 -9.649 6.248 -99.200 -91.000 TYR 52 0.840 0.354 -3.749 1.403 -99.200 -91.000 HIS 62 0.900 8.264 2.440 9.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js9A7 ARG 1 H -0.02 0.00 -0.08 -0.55 8.46 7.81 2js9A7 ARG 1 HA -0.03 -0.02 0.22 -0.75 4.34 3.75 2js9A7 ARG 1 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 2js9A7 ARG 1 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 2js9A7 ARG 1 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 2js9A7 ARG 1 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 2js9A7 ARG 1 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 2js9A7 ARG 1 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 2js9A7 SER 2 H -0.03 0.32 0.05 -0.55 8.46 8.25 2js9A7 SER 2 HA -0.09 0.12 0.61 -0.75 4.49 4.37 2js9A7 SER 2 HB2 -0.16 -0.01 0.10 -0.04 3.95 3.84 2js9A7 SER 2 HB3 -0.11 0.22 -0.26 -0.04 3.93 3.75 2js9A7 ALA 3 H -0.06 0.27 0.13 -0.55 8.40 8.19 2js9A7 ALA 3 HA -0.01 0.08 0.39 -0.75 4.34 4.04 2js9A7 ALA 3 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 2js9A7 LEU 4 H -0.09 0.03 -0.66 -0.55 8.37 7.09 2js9A7 LEU 4 HA -0.05 0.07 0.39 -0.75 4.35 4.01 2js9A7 LEU 4 HB2 -0.20 0.03 -0.01 -0.04 1.64 1.41 2js9A7 LEU 4 HB3 -0.37 0.02 -0.07 -0.04 1.64 1.17 2js9A7 LEU 4 HG -0.22 0.04 -0.05 -0.04 1.64 1.36 2js9A7 LEU 4 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2js9A7 LEU 4 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 2js9A7 SER 5 H -0.12 0.38 -0.12 -0.55 8.46 8.06 2js9A7 SER 5 HA -0.48 -0.02 0.25 -0.75 4.49 3.49 2js9A7 SER 5 HB2 0.02 0.24 0.12 -0.04 3.95 4.29 2js9A7 SER 5 HB3 0.18 -0.03 -0.04 -0.04 3.93 4.00 2js9A7 CYS 6 H 0.00 0.26 -0.69 -0.55 8.50 7.54 2js9A7 CYS 6 HA 0.07 -0.01 0.26 -0.75 4.58 4.15 2js9A7 CYS 6 HB2 0.04 -0.11 0.07 -0.04 2.97 2.93 2js9A7 CYS 6 HB3 0.03 0.26 0.22 -0.04 2.97 3.44 2js9A7 GLN 7 H 0.06 0.25 0.07 -0.55 8.47 8.31 2js9A7 GLN 7 HA 0.11 0.05 0.42 -0.75 4.36 4.18 2js9A7 GLN 7 HB2 0.13 0.02 0.16 -0.04 2.15 2.42 2js9A7 GLN 7 HB3 0.31 -0.01 0.04 -0.04 2.02 2.33 2js9A7 GLN 7 HG2 0.08 0.01 0.03 -0.04 2.40 2.49 2js9A7 GLN 7 HG3 0.12 0.02 -0.02 -0.04 2.39 2.46 2js9A7 GLN 7 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2js9A7 GLN 7 HE22 0.03 0.03 -0.13 -0.04 7.69 7.58 2js9A7 MET 8 H 0.07 0.89 -0.09 -0.55 8.47 8.79 2js9A7 MET 8 HA 0.52 -0.00 0.24 -0.75 4.52 4.53 2js9A7 MET 8 HB2 -0.85 0.08 -0.11 -0.04 2.15 1.23 2js9A7 MET 8 HB3 -0.72 -0.04 -0.11 -0.04 2.03 1.12 2js9A7 MET 8 HG2 0.03 -0.03 -0.12 -0.04 2.63 2.47 2js9A7 MET 8 HG3 -0.29 -0.03 -0.47 -0.04 2.56 1.72 2js9A7 MET 8 HE3 -0.50 -0.01 -0.16 -0.04 2.10 1.38 2js9A7 CYS 9 H 0.19 0.62 -0.59 -0.55 8.50 8.17 2js9A7 CYS 9 HA 0.36 -0.04 0.51 -0.75 4.58 4.65 2js9A7 CYS 9 HB2 0.25 -0.03 0.13 -0.04 2.97 3.28 2js9A7 CYS 9 HB3 0.18 0.43 0.29 -0.04 2.97 3.83 2js9A7 GLU 10 H 0.17 0.52 -0.01 -0.55 8.60 8.73 2js9A7 GLU 10 HA 0.11 -0.02 0.49 -0.75 4.29 4.12 2js9A7 GLU 10 HB2 0.10 0.13 0.25 -0.04 2.09 2.53 2js9A7 GLU 10 HB3 0.07 -0.04 0.11 -0.04 1.99 2.10 2js9A7 GLU 10 HG2 0.05 -0.01 0.08 -0.04 2.34 2.42 2js9A7 GLU 10 HG3 0.07 -0.01 0.10 -0.04 2.34 2.46 2js9A7 LEU 11 H 0.30 0.26 -0.97 -0.55 8.37 7.41 2js9A7 LEU 11 HA 0.14 0.16 0.70 -0.75 4.35 4.59 2js9A7 LEU 11 HB2 0.10 -0.01 -0.08 -0.04 1.64 1.61 2js9A7 LEU 11 HB3 0.60 0.23 0.14 -0.04 1.64 2.57 2js9A7 LEU 11 HG 0.25 -0.08 -0.22 -0.04 1.64 1.54 2js9A7 LEU 11 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.79 2js9A7 LEU 11 HD23 -1.29 0.11 -0.09 -0.04 0.89 -0.42 2js9A7 VAL 12 H 0.43 0.50 0.12 -0.55 8.24 8.74 2js9A7 VAL 12 HA 0.27 0.06 0.38 -0.75 4.13 4.09 2js9A7 VAL 12 HB -0.00 -0.07 0.05 -0.04 2.12 2.06 2js9A7 VAL 12 HG13 -0.25 0.10 0.02 -0.04 0.97 0.79 2js9A7 VAL 12 HG23 0.07 0.06 0.10 -0.04 0.95 1.15 2js9A7 VAL 13 H 0.17 0.67 -0.06 -0.55 8.24 8.47 2js9A7 VAL 13 HA 0.18 -0.02 0.46 -0.75 4.13 4.00 2js9A7 VAL 13 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 2js9A7 VAL 13 HG13 0.11 0.05 0.05 -0.04 0.97 1.13 2js9A7 VAL 13 HG23 0.09 0.10 0.14 -0.04 0.95 1.24 2js9A7 LYS 14 H 0.11 0.29 -0.32 -0.55 8.42 7.94 2js9A7 LYS 14 HA 0.04 -0.01 0.27 -0.75 4.32 3.87 2js9A7 LYS 14 HB2 0.05 0.12 0.19 -0.04 1.87 2.20 2js9A7 LYS 14 HB3 0.07 0.07 0.10 -0.04 1.79 1.99 2js9A7 LYS 14 HG2 0.03 0.00 -0.05 -0.04 1.46 1.40 2js9A7 LYS 14 HG3 0.03 -0.03 0.09 -0.04 1.46 1.51 2js9A7 LYS 14 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2js9A7 LYS 14 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 2js9A7 LYS 14 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2js9A7 LYS 14 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2js9A7 LYS 15 H 0.14 0.15 -1.05 -0.55 8.42 7.10 2js9A7 LYS 15 HA 0.09 0.16 0.47 -0.75 4.32 4.28 2js9A7 LYS 15 HB2 0.17 0.05 0.10 -0.04 1.87 2.15 2js9A7 LYS 15 HB3 0.12 -0.07 0.04 -0.04 1.79 1.83 2js9A7 LYS 15 HG2 0.12 0.17 -0.06 -0.04 1.46 1.64 2js9A7 LYS 15 HG3 0.15 -0.16 -0.25 -0.04 1.46 1.16 2js9A7 LYS 15 HD2 0.06 -0.07 -0.09 -0.04 1.69 1.55 2js9A7 LYS 15 HD3 0.07 0.06 0.02 -0.04 1.68 1.79 2js9A7 LYS 15 HE2 0.04 -0.02 -0.12 -0.04 2.99 2.85 2js9A7 LYS 15 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 2js9A7 TYR 16 H 0.22 0.44 0.01 -0.55 8.29 8.41 2js9A7 TYR 16 HA 0.03 -0.07 0.49 -0.75 4.56 4.26 2js9A7 TYR 16 HB2 0.03 -0.03 0.09 -0.04 3.06 3.11 2js9A7 TYR 16 HB3 0.04 -0.06 0.32 -0.04 2.98 3.24 2js9A7 TYR 16 HD2 0.02 -0.08 -0.06 -0.04 7.15 6.99 2js9A7 TYR 16 HE2 0.02 0.02 -0.02 -0.04 6.85 6.82 2js9A7 GLU 17 H -0.06 0.29 0.18 -0.55 8.60 8.46 2js9A7 GLU 17 HA -0.41 0.02 0.33 -0.75 4.29 3.48 2js9A7 GLU 17 HB2 -0.06 0.04 -0.12 -0.04 2.09 1.90 2js9A7 GLU 17 HB3 -0.10 0.03 -0.06 -0.04 1.99 1.82 2js9A7 GLU 17 HG2 -0.31 -0.09 0.06 -0.04 2.34 1.96 2js9A7 GLU 17 HG3 -0.11 -0.07 0.00 -0.04 2.34 2.13 2js9A7 GLY 18 H 0.02 0.24 -0.82 -0.55 8.43 7.32 2js9A7 GLY 18 HA2 0.00 0.11 0.78 -0.51 4.01 4.39 2js9A7 GLY 18 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 2js9A7 SER 19 H 0.07 0.46 -0.29 -0.55 8.46 8.15 2js9A7 SER 19 HA 0.07 0.24 0.83 -0.75 4.49 4.87 2js9A7 SER 19 HB2 0.19 0.19 0.48 -0.04 3.95 4.77 2js9A7 SER 19 HB3 0.13 -0.56 0.24 -0.04 3.93 3.69 2js9A7 ALA 20 H 0.06 0.18 0.10 -0.55 8.40 8.19 2js9A7 ALA 20 HA 0.03 0.05 0.31 -0.75 4.34 3.98 2js9A7 ALA 20 HB3 0.02 0.11 0.08 -0.04 1.41 1.58 2js9A7 ASP 21 H 0.06 -0.16 -0.53 -0.55 8.40 7.23 2js9A7 ASP 21 HA 0.03 0.27 0.84 -0.75 4.63 5.01 2js9A7 ASP 21 HB2 0.03 0.14 -0.12 -0.04 2.71 2.72 2js9A7 ASP 21 HB3 0.03 -0.13 -0.17 -0.04 2.70 2.39 2js9A7 LYS 22 H 0.10 -0.12 0.05 -0.55 8.42 7.89 2js9A7 LYS 22 HA 0.17 0.01 0.31 -0.75 4.32 4.05 2js9A7 LYS 22 HB2 0.07 0.14 -0.36 -0.04 1.87 1.68 2js9A7 LYS 22 HB3 0.08 0.01 0.17 -0.04 1.79 2.01 2js9A7 LYS 22 HG2 0.10 0.07 -0.06 -0.04 1.46 1.52 2js9A7 LYS 22 HG3 0.29 0.01 -0.01 -0.04 1.46 1.71 2js9A7 LYS 22 HD2 0.10 0.12 -0.01 -0.04 1.69 1.86 2js9A7 LYS 22 HD3 0.18 -0.10 0.09 -0.04 1.68 1.80 2js9A7 LYS 22 HE2 0.06 -0.20 -0.16 -0.04 2.99 2.65 2js9A7 LYS 22 HE3 0.06 -0.07 -0.73 -0.04 2.99 2.21 2js9A7 ASP 23 H 0.01 0.14 -0.09 -0.55 8.40 7.90 2js9A7 ASP 23 HA -0.05 0.23 0.79 -0.75 4.63 4.84 2js9A7 ASP 23 HB2 0.00 0.07 -0.15 -0.04 2.71 2.59 2js9A7 ASP 23 HB3 -0.01 -0.43 0.08 -0.04 2.70 2.30 2js9A7 ALA 24 H -0.13 0.34 0.08 -0.55 8.40 8.15 2js9A7 ALA 24 HA -0.17 0.05 0.40 -0.75 4.34 3.88 2js9A7 ALA 24 HB3 -0.15 0.06 0.07 -0.04 1.41 1.35 2js9A7 ASN 25 H -0.05 0.01 -0.70 -0.55 8.53 7.25 2js9A7 ASN 25 HA -0.02 0.17 0.51 -0.75 4.76 4.67 2js9A7 ASN 25 HB2 -0.02 -0.03 0.07 -0.04 2.88 2.86 2js9A7 ASN 25 HB3 -0.01 0.09 -0.05 -0.04 2.79 2.78 2js9A7 ASN 25 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.98 2js9A7 ASN 25 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.72 2js9A7 VAL 26 H -0.01 0.10 -0.02 -0.55 8.24 7.76 2js9A7 VAL 26 HA 0.02 0.12 0.43 -0.75 4.13 3.95 2js9A7 VAL 26 HB 0.02 0.04 0.01 -0.04 2.12 2.15 2js9A7 VAL 26 HG13 0.02 0.02 0.08 -0.04 0.97 1.05 2js9A7 VAL 26 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2js9A7 ILE 27 H -0.00 0.13 -0.75 -0.55 8.25 7.08 2js9A7 ILE 27 HA 0.07 0.22 0.64 -0.75 4.18 4.36 2js9A7 ILE 27 HB -0.05 -0.14 0.11 -0.04 1.89 1.77 2js9A7 ILE 27 HG12 0.12 0.25 -0.32 -0.04 1.49 1.50 2js9A7 ILE 27 HG13 0.03 0.03 -0.11 -0.04 1.21 1.12 2js9A7 ILE 27 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.82 2js9A7 ILE 27 HD13 -0.07 -0.09 -0.27 -0.04 0.88 0.41 2js9A7 LYS 28 H -0.02 0.42 0.08 -0.55 8.42 8.35 2js9A7 LYS 28 HA 0.01 -0.07 0.38 -0.75 4.32 3.88 2js9A7 LYS 28 HB2 -0.07 -0.12 0.14 -0.04 1.87 1.79 2js9A7 LYS 28 HB3 -0.06 0.13 0.27 -0.04 1.79 2.09 2js9A7 LYS 28 HG2 -0.01 0.10 0.26 -0.04 1.46 1.77 2js9A7 LYS 28 HG3 0.02 0.03 -0.27 -0.04 1.46 1.20 2js9A7 LYS 28 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2js9A7 LYS 28 HD3 -0.04 0.27 0.04 -0.04 1.68 1.92 2js9A7 LYS 28 HE2 -0.06 -0.02 -0.06 -0.04 2.99 2.81 2js9A7 LYS 28 HE3 -0.07 -0.05 -0.04 -0.04 2.99 2.80 2js9A7 LYS 29 H 0.05 0.32 -0.61 -0.55 8.42 7.63 2js9A7 LYS 29 HA 0.10 0.05 0.46 -0.75 4.32 4.17 2js9A7 LYS 29 HB2 0.04 0.18 0.10 -0.04 1.87 2.14 2js9A7 LYS 29 HB3 0.05 -0.02 -0.06 -0.04 1.79 1.71 2js9A7 LYS 29 HG2 0.04 -0.02 0.00 -0.04 1.46 1.44 2js9A7 LYS 29 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 2js9A7 LYS 29 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 2js9A7 LYS 29 HD3 0.01 0.12 0.01 -0.04 1.68 1.77 2js9A7 LYS 29 HE2 0.01 -0.07 -0.12 -0.04 2.99 2.77 2js9A7 LYS 29 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 2js9A7 ASP 30 H 0.08 0.19 -0.37 -0.55 8.40 7.75 2js9A7 ASP 30 HA 0.06 -0.01 0.38 -0.75 4.63 4.30 2js9A7 ASP 30 HB2 0.08 0.22 0.45 -0.04 2.71 3.42 2js9A7 ASP 30 HB3 0.10 -0.07 0.03 -0.04 2.70 2.73 2js9A7 PHE 31 H 0.25 0.63 -0.29 -0.55 8.34 8.38 2js9A7 PHE 31 HA 0.08 0.02 0.21 -0.75 4.62 4.18 2js9A7 PHE 31 HB2 0.12 -0.06 -0.12 -0.04 3.15 3.05 2js9A7 PHE 31 HB3 0.10 0.31 0.08 -0.04 3.06 3.51 2js9A7 PHE 31 HD2 0.17 -0.03 -0.10 -0.04 7.28 7.29 2js9A7 PHE 31 HE2 0.19 -0.07 0.05 -0.04 7.38 7.51 2js9A7 PHE 31 HZ 0.00 -0.04 -0.10 -0.04 7.32 7.14 2js9A7 ASP 32 H 0.45 0.46 -0.13 -0.55 8.40 8.64 2js9A7 ASP 32 HA 0.05 -0.08 0.30 -0.75 4.63 4.14 2js9A7 ASP 32 HB2 0.28 0.08 0.14 -0.04 2.71 3.18 2js9A7 ASP 32 HB3 0.12 0.10 -0.02 -0.04 2.70 2.87 2js9A7 ALA 33 H 0.06 0.36 -0.96 -0.55 8.40 7.31 2js9A7 ALA 33 HA 0.01 0.04 0.51 -0.75 4.34 4.14 2js9A7 ALA 33 HB3 0.02 0.08 0.17 -0.04 1.41 1.64 2js9A7 GLU 34 H -0.04 0.57 0.19 -0.55 8.60 8.78 2js9A7 GLU 34 HA -0.07 0.04 0.37 -0.75 4.29 3.88 2js9A7 GLU 34 HB2 -0.04 0.06 0.13 -0.04 2.09 2.19 2js9A7 GLU 34 HB3 -0.12 0.02 0.03 -0.04 1.99 1.88 2js9A7 GLU 34 HG2 -0.07 0.04 0.01 -0.04 2.34 2.28 2js9A7 GLU 34 HG3 -0.14 -0.08 0.03 -0.04 2.34 2.12 2js9A7 CYS 35 H -0.19 0.59 -0.64 -0.55 8.50 7.72 2js9A7 CYS 35 HA -0.27 -0.09 0.51 -0.75 4.58 3.98 2js9A7 CYS 35 HB2 -0.34 -0.07 -0.06 -0.04 2.97 2.46 2js9A7 CYS 35 HB3 -0.38 0.22 0.01 -0.04 2.97 2.77 2js9A7 LYS 36 H -0.03 0.58 -0.16 -0.55 8.42 8.25 2js9A7 LYS 36 HA 0.06 -0.06 0.29 -0.75 4.32 3.85 2js9A7 LYS 36 HB2 0.01 0.23 0.36 -0.04 1.87 2.43 2js9A7 LYS 36 HB3 0.03 -0.08 0.04 -0.04 1.79 1.73 2js9A7 LYS 36 HG2 0.05 0.06 0.17 -0.04 1.46 1.69 2js9A7 LYS 36 HG3 0.04 -0.06 0.07 -0.04 1.46 1.46 2js9A7 LYS 36 HD2 0.06 0.00 0.09 -0.04 1.69 1.81 2js9A7 LYS 36 HD3 0.06 -0.08 0.07 -0.04 1.68 1.69 2js9A7 LYS 36 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 2js9A7 LYS 36 HE3 0.05 -0.00 0.02 -0.04 2.99 3.01 2js9A7 LYS 37 H -0.04 0.09 -1.11 -0.55 8.42 6.80 2js9A7 LYS 37 HA -0.02 0.15 0.86 -0.75 4.32 4.56 2js9A7 LYS 37 HB2 -0.07 0.03 0.05 -0.04 1.87 1.85 2js9A7 LYS 37 HB3 -0.07 -0.04 0.02 -0.04 1.79 1.65 2js9A7 LYS 37 HG2 -0.06 -0.02 -0.07 -0.04 1.46 1.26 2js9A7 LYS 37 HG3 -0.03 -0.03 -0.40 -0.04 1.46 0.95 2js9A7 LYS 37 HD2 -0.04 0.16 -0.15 -0.04 1.69 1.61 2js9A7 LYS 37 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.47 2js9A7 LYS 37 HE2 -0.02 -0.04 -0.08 -0.04 2.99 2.81 2js9A7 LYS 37 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2js9A7 LEU 38 H -0.12 0.83 0.23 -0.55 8.37 8.77 2js9A7 LEU 38 HA -0.15 0.02 0.50 -0.75 4.35 3.97 2js9A7 LEU 38 HB2 -0.25 -0.00 0.15 -0.04 1.64 1.49 2js9A7 LEU 38 HB3 -0.41 -0.04 0.20 -0.04 1.64 1.35 2js9A7 LEU 38 HG -1.07 -0.04 -0.26 -0.04 1.64 0.22 2js9A7 LEU 38 HD13 -0.25 -0.00 0.01 -0.04 0.93 0.65 2js9A7 LEU 38 HD23 -0.60 -0.02 -0.11 -0.04 0.89 0.12 2js9A7 PHE 39 H -0.13 0.34 0.14 -0.55 8.34 8.13 2js9A7 PHE 39 HA -0.03 0.05 0.57 -0.75 4.62 4.45 2js9A7 PHE 39 HB2 -0.07 0.09 -0.04 -0.04 3.15 3.10 2js9A7 PHE 39 HB3 -0.03 -0.21 0.13 -0.04 3.06 2.90 2js9A7 PHE 39 HD2 -0.11 0.02 -0.07 -0.04 7.28 7.08 2js9A7 PHE 39 HE2 -0.05 0.00 -0.10 -0.04 7.38 7.19 2js9A7 PHE 39 HZ -0.02 -0.05 -0.12 -0.04 7.32 7.10 2js9A7 HIS 40 H 0.12 0.43 -1.08 -0.55 8.41 7.33 2js9A7 HIS 40 HA 0.01 0.11 0.47 -0.75 4.63 4.47 2js9A7 HIS 40 HB2 -0.01 0.34 0.18 -0.04 3.26 3.73 2js9A7 HIS 40 HB3 -0.02 0.22 0.16 -0.04 3.20 3.51 2js9A7 HIS 40 HD2 -0.02 -0.06 -0.06 -0.04 6.97 6.78 2js9A7 HIS 40 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 2js9A7 THR 41 H 0.08 0.20 0.02 -0.55 8.28 8.04 2js9A7 THR 41 HA -0.21 0.08 0.34 -0.75 4.39 3.84 2js9A7 THR 41 HB 0.05 0.03 0.12 -0.04 4.32 4.49 2js9A7 THR 41 HG23 0.02 0.02 -0.02 -0.04 1.22 1.19 2js9A7 ILE 42 H -0.04 -0.02 -0.81 -0.55 8.25 6.83 2js9A7 ILE 42 HA -0.33 0.12 0.49 -0.75 4.18 3.71 2js9A7 ILE 42 HB -0.04 0.10 0.09 -0.04 1.89 1.99 2js9A7 ILE 42 HG12 0.11 -0.00 -0.04 -0.04 1.49 1.53 2js9A7 ILE 42 HG13 0.25 -0.03 0.00 -0.04 1.21 1.39 2js9A7 ILE 42 HG23 -0.51 -0.13 -0.02 -0.04 0.93 0.24 2js9A7 ILE 42 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2js9A7 PRO 43 HA -0.19 0.24 0.52 -0.51 4.44 4.50 2js9A7 PRO 43 HB2 -0.13 0.02 0.01 -0.04 2.28 2.14 2js9A7 PRO 43 HB3 -0.16 0.10 0.12 -0.04 2.02 2.04 2js9A7 PRO 43 HG2 -0.53 -0.02 0.12 -0.04 2.03 1.56 2js9A7 PRO 43 HG3 -0.25 0.10 0.12 -0.04 2.03 1.96 2js9A7 PRO 43 HD2 -1.36 -0.04 0.25 -0.04 3.68 2.48 2js9A7 PRO 43 HD3 -0.42 0.32 0.32 -0.04 3.65 3.84 2js9A7 PHE 44 H -1.14 0.14 0.01 -0.55 8.34 6.80 2js9A7 PHE 44 HA -0.03 0.23 0.71 -0.75 4.62 4.78 2js9A7 PHE 44 HB2 -0.05 -0.01 0.10 -0.04 3.15 3.15 2js9A7 PHE 44 HB3 -0.04 0.08 0.04 -0.04 3.06 3.10 2js9A7 PHE 44 HD2 -0.07 0.03 -0.22 -0.04 7.28 6.98 2js9A7 PHE 44 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.28 2js9A7 PHE 44 HZ -0.03 0.03 0.01 -0.04 7.32 7.28 2js9A7 GLY 45 H -0.20 0.10 -0.57 -0.55 8.43 7.21 2js9A7 GLY 45 HA2 -0.07 0.01 0.33 -0.51 4.01 3.78 2js9A7 GLY 45 HA3 -0.04 0.21 0.30 -0.51 4.01 3.97 2js9A7 THR 46 H 0.04 0.56 0.00 -0.55 8.28 8.34 2js9A7 THR 46 HA 0.10 -0.02 0.21 -0.75 4.39 3.93 2js9A7 THR 46 HB 0.06 0.00 0.02 -0.04 4.32 4.36 2js9A7 THR 46 HG23 0.06 0.10 -0.01 -0.04 1.22 1.32 2js9A7 ARG 47 H 0.06 0.04 -1.07 -0.55 8.46 6.94 2js9A7 ARG 47 HA 0.10 0.08 0.39 -0.75 4.34 4.16 2js9A7 ARG 47 HB2 0.10 0.04 0.07 -0.04 1.90 2.08 2js9A7 ARG 47 HB3 0.10 -0.00 -0.02 -0.04 1.80 1.83 2js9A7 ARG 47 HG2 0.04 -0.01 -0.06 -0.04 1.67 1.60 2js9A7 ARG 47 HG3 0.06 0.06 0.07 -0.04 1.67 1.82 2js9A7 ARG 47 HD2 0.07 -0.03 -0.05 -0.04 3.22 3.16 2js9A7 ARG 47 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 2js9A7 GLU 48 H 0.10 0.81 0.14 -0.55 8.60 9.10 2js9A7 GLU 48 HA 0.12 0.03 0.33 -0.75 4.29 4.01 2js9A7 GLU 48 HB2 0.04 0.32 0.22 -0.04 2.09 2.62 2js9A7 GLU 48 HB3 -0.04 -0.11 -0.09 -0.04 1.99 1.72 2js9A7 GLU 48 HG2 -0.05 0.03 0.03 -0.04 2.34 2.31 2js9A7 GLU 48 HG3 -0.09 -0.11 -0.02 -0.04 2.34 2.08 2js9A7 CYS 49 H 0.13 0.65 -0.66 -0.55 8.50 8.08 2js9A7 CYS 49 HA 0.55 -0.04 0.35 -0.75 4.58 4.69 2js9A7 CYS 49 HB2 0.19 0.25 0.03 -0.04 2.97 3.40 2js9A7 CYS 49 HB3 0.42 -0.03 -0.07 -0.04 2.97 3.25 2js9A7 ASP 50 H 0.18 0.60 -0.02 -0.55 8.40 8.62 2js9A7 ASP 50 HA 0.12 0.00 0.39 -0.75 4.63 4.39 2js9A7 ASP 50 HB2 0.09 0.09 0.20 -0.04 2.71 3.05 2js9A7 ASP 50 HB3 0.06 0.08 0.01 -0.04 2.70 2.81 2js9A7 HIS 51 H 0.22 0.16 -1.16 -0.55 8.41 7.09 2js9A7 HIS 51 HA 0.04 0.16 0.69 -0.75 4.63 4.77 2js9A7 HIS 51 HB2 0.06 0.06 -0.02 -0.04 3.26 3.33 2js9A7 HIS 51 HB3 0.05 -0.05 0.03 -0.04 3.20 3.19 2js9A7 HIS 51 HD2 0.03 0.01 -0.13 -0.04 6.97 6.84 2js9A7 HIS 51 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2js9A7 TYR 52 H 0.21 0.54 -0.30 -0.55 8.29 8.20 2js9A7 TYR 52 HA -0.04 0.09 0.81 -0.75 4.56 4.66 2js9A7 TYR 52 HB2 0.05 0.24 0.08 -0.04 3.06 3.39 2js9A7 TYR 52 HB3 -0.25 0.06 0.18 -0.04 2.98 2.92 2js9A7 TYR 52 HD2 -0.71 0.07 -0.07 -0.04 7.15 6.39 2js9A7 TYR 52 HE2 -0.06 0.05 -0.36 -0.04 6.85 6.44 2js9A7 VAL 53 H 0.01 0.65 0.11 -0.55 8.24 8.46 2js9A7 VAL 53 HA -0.28 -0.07 0.58 -0.75 4.13 3.61 2js9A7 VAL 53 HB -0.06 -0.10 0.21 -0.04 2.12 2.12 2js9A7 VAL 53 HG13 -0.12 0.07 0.09 -0.04 0.97 0.97 2js9A7 VAL 53 HG23 0.06 0.04 0.09 -0.04 0.95 1.09 2js9A7 ASN 54 H -0.18 0.34 -0.47 -0.55 8.53 7.68 2js9A7 ASN 54 HA -0.09 0.03 0.31 -0.75 4.76 4.26 2js9A7 ASN 54 HB2 -0.07 0.23 -0.32 -0.04 2.88 2.69 2js9A7 ASN 54 HB3 -0.08 0.05 -0.09 -0.04 2.79 2.63 2js9A7 ASN 54 HD21 -0.06 0.08 0.04 -0.04 7.03 7.04 2js9A7 ASN 54 HD22 -0.05 -0.04 0.04 -0.04 7.74 7.65 2js9A7 SER 55 H -0.18 -0.25 0.25 -0.55 8.46 7.74 2js9A7 SER 55 HA -0.09 0.09 0.43 -0.75 4.49 4.16 2js9A7 SER 55 HB2 -0.04 0.16 -0.44 -0.04 3.95 3.59 2js9A7 SER 55 HB3 -0.07 0.02 -0.02 -0.04 3.93 3.81 2js9A7 LYS 56 H -0.33 0.46 0.38 -0.55 8.42 8.37 2js9A7 LYS 56 HA -0.27 0.23 0.99 -0.75 4.32 4.52 2js9A7 LYS 56 HB2 -1.40 0.10 0.16 -0.04 1.87 0.69 2js9A7 LYS 56 HB3 -0.60 -0.03 0.19 -0.04 1.79 1.31 2js9A7 LYS 56 HG2 0.02 0.01 0.03 -0.04 1.46 1.47 2js9A7 LYS 56 HG3 -0.14 0.08 -0.11 -0.04 1.46 1.25 2js9A7 LYS 56 HD2 -0.15 -0.18 0.04 -0.04 1.69 1.36 2js9A7 LYS 56 HD3 0.09 0.02 0.11 -0.04 1.68 1.86 2js9A7 LYS 56 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 2js9A7 LYS 56 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2js9A7 VAL 57 H -0.29 -0.15 0.16 -0.55 8.24 7.40 2js9A7 VAL 57 HA -0.24 0.18 0.82 -0.75 4.13 4.13 2js9A7 VAL 57 HB -0.25 -0.10 0.18 -0.04 2.12 1.91 2js9A7 VAL 57 HG13 -0.13 0.03 -0.12 -0.04 0.97 0.71 2js9A7 VAL 57 HG23 -0.27 0.03 0.03 -0.04 0.95 0.69 2js9A7 ASP 58 H -0.17 -0.03 -0.14 -0.55 8.40 7.51 2js9A7 ASP 58 HA -0.09 0.14 0.48 -0.75 4.63 4.40 2js9A7 ASP 58 HB2 -0.10 -0.05 0.03 -0.04 2.71 2.55 2js9A7 ASP 58 HB3 -0.08 0.10 -0.12 -0.04 2.70 2.55 2js9A7 PRO 59 HA -0.50 0.19 0.47 -0.51 4.44 4.09 2js9A7 PRO 59 HB2 -0.42 0.04 -0.02 -0.04 2.28 1.84 2js9A7 PRO 59 HB3 -0.36 0.11 0.08 -0.04 2.02 1.80 2js9A7 PRO 59 HG2 -0.22 -0.02 0.18 -0.04 2.03 1.93 2js9A7 PRO 59 HG3 -0.18 0.33 0.23 -0.04 2.03 2.38 2js9A7 PRO 59 HD2 -0.21 -0.26 -0.64 -0.04 3.68 2.52 2js9A7 PRO 59 HD3 -0.16 0.21 -0.00 -0.04 3.65 3.66 2js9A7 ILE 60 H -0.19 0.30 -0.26 -0.55 8.25 7.55 2js9A7 ILE 60 HA -0.01 0.03 0.36 -0.75 4.18 3.81 2js9A7 ILE 60 HB -0.11 0.13 0.24 -0.04 1.89 2.11 2js9A7 ILE 60 HG12 0.00 -0.12 0.01 -0.04 1.49 1.34 2js9A7 ILE 60 HG13 -0.13 0.04 0.17 -0.04 1.21 1.25 2js9A7 ILE 60 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.83 2js9A7 ILE 60 HD13 -0.03 0.01 0.10 -0.04 0.88 0.93 2js9A7 ILE 61 H -0.02 0.30 -0.56 -0.55 8.25 7.42 2js9A7 ILE 61 HA 0.33 0.00 0.44 -0.75 4.18 4.21 2js9A7 ILE 61 HB -0.08 0.17 0.04 -0.04 1.89 1.98 2js9A7 ILE 61 HG12 -0.02 -0.09 -0.02 -0.04 1.49 1.33 2js9A7 ILE 61 HG13 -0.05 0.04 0.10 -0.04 1.21 1.26 2js9A7 ILE 61 HG23 -0.60 -0.02 0.01 -0.04 0.93 0.28 2js9A7 ILE 61 HD13 -0.24 -0.03 0.06 -0.04 0.88 0.63 2js9A7 HIS 62 H 0.12 0.16 -0.91 -0.55 8.41 7.24 2js9A7 HIS 62 HA 0.03 0.07 0.51 -0.75 4.63 4.48 2js9A7 HIS 62 HB2 -0.00 -0.04 0.13 -0.04 3.26 3.31 2js9A7 HIS 62 HB3 -0.01 0.13 0.33 -0.04 3.20 3.60 2js9A7 HIS 62 HD2 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2js9A7 HIS 62 HE1 0.01 -0.08 -0.13 -0.04 7.75 7.51 2js9A7 GLU 63 H 0.31 0.36 -0.38 -0.55 8.60 8.34 2js9A7 GLU 63 HA 0.03 0.14 0.77 -0.75 4.29 4.47 2js9A7 GLU 63 HB2 0.20 0.15 0.21 -0.04 2.09 2.60 2js9A7 GLU 63 HB3 0.10 -0.04 -0.03 -0.04 1.99 1.98 2js9A7 GLU 63 HG2 0.39 0.08 -0.07 -0.04 2.34 2.69 2js9A7 GLU 63 HG3 0.17 -0.09 0.05 -0.04 2.34 2.42 2js9A7 LEU 64 H 0.16 0.31 0.06 -0.55 8.37 8.35 2js9A7 LEU 64 HA -0.01 0.49 0.42 -0.75 4.35 4.50 2js9A7 LEU 64 HB2 0.07 -0.01 0.05 -0.04 1.64 1.72 2js9A7 LEU 64 HB3 -0.26 0.02 0.04 -0.04 1.64 1.41 2js9A7 LEU 64 HG 0.11 0.15 0.08 -0.04 1.64 1.93 2js9A7 LEU 64 HD13 0.15 -0.04 -0.02 -0.04 0.93 0.98 2js9A7 LEU 64 HD23 -0.01 0.03 -0.21 -0.04 0.89 0.65 2js9A7 GLU 65 H 0.20 0.29 -0.33 -0.55 8.60 8.22 2js9A7 GLU 65 HA 0.12 0.09 0.46 -0.75 4.29 4.20 2js9A7 GLU 65 HB2 0.11 -0.04 0.04 -0.04 2.09 2.15 2js9A7 GLU 65 HB3 0.23 0.04 0.12 -0.04 1.99 2.33 2js9A7 GLU 65 HG2 0.08 -0.07 0.02 -0.04 2.34 2.33 2js9A7 GLU 65 HG3 0.08 -0.15 -0.02 -0.04 2.34 2.21 2js9A7 GLY 66 H 0.04 0.02 -0.59 -0.55 8.43 7.34 2js9A7 GLY 66 HA2 -0.02 0.04 0.45 -0.51 4.01 3.97 2js9A7 GLY 66 HA3 -0.05 0.03 0.35 -0.51 4.01 3.83 2js9A7 GLY 67 H 0.00 0.54 -0.07 -0.55 8.43 8.36 2js9A7 GLY 67 HA2 -0.01 0.07 0.22 -0.51 4.01 3.78 2js9A7 GLY 67 HA3 -0.01 0.04 0.49 -0.51 4.01 4.02 2js9A7 THR 68 H -0.00 0.11 0.19 -0.55 8.28 8.03 2js9A7 THR 68 HA 0.01 -0.00 0.40 -0.75 4.39 4.04 2js9A7 THR 68 HB 0.04 -0.06 0.07 -0.04 4.32 4.33 2js9A7 THR 68 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 2js9A7 ALA 69 H 0.01 0.05 0.15 -0.55 8.40 8.07 2js9A7 ALA 69 HA -0.02 0.31 0.66 -0.75 4.34 4.54 2js9A7 ALA 69 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 2js9A7 PRO 70 HA 0.03 0.05 0.48 -0.51 4.44 4.49 2js9A7 PRO 70 HB2 0.02 0.06 0.07 -0.04 2.28 2.40 2js9A7 PRO 70 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2js9A7 PRO 70 HG2 -0.00 0.08 0.00 -0.04 2.03 2.07 2js9A7 PRO 70 HG3 -0.03 0.09 0.03 -0.04 2.03 2.08 2js9A7 PRO 70 HD2 -0.01 0.13 0.17 -0.04 3.68 3.93 2js9A7 PRO 70 HD3 -0.03 0.25 0.22 -0.04 3.65 4.05 2js9A7 LYS 71 H 0.01 0.06 -0.75 -0.55 8.42 7.18 2js9A7 LYS 71 HA 0.03 0.24 0.79 -0.75 4.32 4.63 2js9A7 LYS 71 HB2 0.02 0.06 0.14 -0.04 1.87 2.04 2js9A7 LYS 71 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 2js9A7 LYS 71 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 2js9A7 LYS 71 HG3 0.01 0.00 -0.16 -0.04 1.46 1.28 2js9A7 LYS 71 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 2js9A7 LYS 71 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2js9A7 LYS 71 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 2js9A7 LYS 71 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2js9A7 ASP 72 H 0.03 0.01 -0.42 -0.55 8.40 7.48 2js9A7 ASP 72 HA 0.03 0.23 0.51 -0.75 4.63 4.64 2js9A7 ASP 72 HB2 0.02 0.01 -0.28 -0.04 2.71 2.41 2js9A7 ASP 72 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 2js9A7 VAL 73 H 0.04 0.49 0.13 -0.55 8.24 8.35 2js9A7 VAL 73 HA 0.07 0.04 0.40 -0.75 4.13 3.89 2js9A7 VAL 73 HB 0.06 -0.02 0.09 -0.04 2.12 2.21 2js9A7 VAL 73 HG13 0.07 0.02 0.06 -0.04 0.97 1.08 2js9A7 VAL 73 HG23 0.06 0.18 -0.07 -0.04 0.95 1.08 2js9A7 CYS 74 H 0.06 0.11 -0.49 -0.55 8.50 7.64 2js9A7 CYS 74 HA 0.07 0.06 0.45 -0.75 4.58 4.41 2js9A7 CYS 74 HB2 0.06 0.05 0.12 -0.04 2.97 3.16 2js9A7 CYS 74 HB3 0.09 0.06 0.19 -0.04 2.97 3.26 2js9A7 THR 75 H 0.04 0.60 -0.56 -0.55 8.28 7.82 2js9A7 THR 75 HA 0.03 0.21 0.52 -0.75 4.39 4.39 2js9A7 THR 75 HB 0.03 -0.04 -0.01 -0.04 4.32 4.26 2js9A7 THR 75 HG23 0.02 0.07 0.05 -0.04 1.22 1.32 2js9A7 LYS 76 H 0.05 0.34 0.12 -0.55 8.42 8.37 2js9A7 LYS 76 HA 0.04 0.13 0.43 -0.75 4.32 4.17 2js9A7 LYS 76 HB2 0.09 -0.05 0.14 -0.04 1.87 2.01 2js9A7 LYS 76 HB3 0.10 0.05 0.02 -0.04 1.79 1.93 2js9A7 LYS 76 HG2 0.04 0.03 0.00 -0.04 1.46 1.49 2js9A7 LYS 76 HG3 0.05 -0.07 -0.06 -0.04 1.46 1.34 2js9A7 LYS 76 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2js9A7 LYS 76 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 2js9A7 LYS 76 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 2js9A7 LYS 76 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2js9A7 LEU 77 H 0.03 0.19 -0.13 -0.55 8.37 7.91 2js9A7 LEU 77 HA 0.00 0.23 0.65 -0.75 4.35 4.48 2js9A7 LEU 77 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 2js9A7 LEU 77 HB3 -0.09 0.05 0.11 -0.04 1.64 1.66 2js9A7 LEU 77 HG 0.00 0.12 0.11 -0.04 1.64 1.83 2js9A7 LEU 77 HD13 -0.13 -0.03 -0.15 -0.04 0.93 0.57 2js9A7 LEU 77 HD23 -0.12 0.02 -0.20 -0.04 0.89 0.55 2js9A7 ASN 78 H 0.02 0.51 -0.90 -0.55 8.53 7.61 2js9A7 ASN 78 HA 0.02 0.16 0.18 -0.75 4.76 4.36 2js9A7 ASN 78 HB2 0.01 -0.05 -0.43 -0.04 2.88 2.37 2js9A7 ASN 78 HB3 0.01 0.03 0.12 -0.04 2.79 2.90 2js9A7 ASN 78 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2js9A7 ASN 78 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.66 2js9A7 GLU 79 H 0.03 -0.16 -0.76 -0.55 8.60 7.16 2js9A7 GLU 79 HA 0.05 0.09 0.24 -0.75 4.29 3.92 2js9A7 GLU 79 HB2 0.06 -0.27 -0.09 -0.04 2.09 1.76 2js9A7 GLU 79 HB3 0.11 0.03 -0.19 -0.04 1.99 1.90 2js9A7 GLU 79 HG2 0.02 -0.15 -0.13 -0.04 2.34 2.05 2js9A7 GLU 79 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 2js9A7 CYS 80 H 0.04 0.25 -0.45 -0.55 8.50 7.80 2js9A7 CYS 80 HA 0.03 -0.25 0.71 -0.75 4.58 4.32 2js9A7 CYS 80 HB2 0.05 -0.12 0.17 -0.04 2.97 3.03 2js9A7 CYS 80 HB3 0.03 0.14 0.16 -0.04 2.97 3.27 2js9A7 PRO 81 HA 0.02 0.04 0.23 -0.51 4.44 4.22 2js9A7 PRO 81 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 2js9A7 PRO 81 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2js9A7 PRO 81 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2js9A7 PRO 81 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2js9A7 PRO 81 HD2 0.01 0.12 0.10 -0.04 3.68 3.87 2js9A7 PRO 81 HD3 0.01 0.10 0.20 -0.04 3.65 3.93