============================================================================= 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 2.842 9.960 3.264 -99.200 -91.000 PHE 31 1.000 -2.998 -1.038 -1.093 -99.200 -91.000 PHE 39 1.000 -3.762 -7.475 -9.150 -99.200 -91.000 HIS 40 0.900 -14.296 -6.874 -10.428 -99.200 -91.000 PHE 44 1.000 -3.979 -14.027 -5.490 -99.200 -91.000 HIS 51 0.900 -5.560 -9.280 5.922 -99.200 -91.000 TYR 52 0.840 0.180 -3.241 1.100 -99.200 -91.000 HIS 62 0.900 7.999 2.305 10.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js9A8 ARG 1 H -0.03 0.00 -0.08 -0.55 8.46 7.80 2js9A8 ARG 1 HA 0.05 -0.09 0.21 -0.75 4.34 3.76 2js9A8 ARG 1 HB2 0.13 -0.08 0.03 -0.04 1.90 1.93 2js9A8 ARG 1 HB3 0.10 0.04 0.07 -0.04 1.80 1.97 2js9A8 ARG 1 HG2 0.04 0.03 0.05 -0.04 1.67 1.75 2js9A8 ARG 1 HG3 0.02 -0.01 0.12 -0.04 1.67 1.76 2js9A8 ARG 1 HD2 0.05 -0.05 0.08 -0.04 3.22 3.26 2js9A8 ARG 1 HD3 0.09 -0.03 0.04 -0.04 3.22 3.28 2js9A8 SER 2 H -0.04 0.18 0.11 -0.55 8.46 8.16 2js9A8 SER 2 HA -0.04 0.28 0.71 -0.75 4.49 4.69 2js9A8 SER 2 HB2 -0.12 0.01 0.10 -0.04 3.95 3.91 2js9A8 SER 2 HB3 -0.11 0.03 -0.16 -0.04 3.93 3.66 2js9A8 ALA 3 H -0.08 0.23 0.02 -0.55 8.40 8.02 2js9A8 ALA 3 HA -0.02 0.07 0.39 -0.75 4.34 4.03 2js9A8 ALA 3 HB3 0.00 0.07 0.13 -0.04 1.41 1.57 2js9A8 LEU 4 H 0.10 0.47 -0.16 -0.55 8.37 8.23 2js9A8 LEU 4 HA 0.05 0.21 0.77 -0.75 4.35 4.64 2js9A8 LEU 4 HB2 0.02 -0.03 0.10 -0.04 1.64 1.69 2js9A8 LEU 4 HB3 -0.06 -0.15 -0.06 -0.04 1.64 1.34 2js9A8 LEU 4 HG 0.37 0.04 -0.04 -0.04 1.64 1.97 2js9A8 LEU 4 HD13 -0.54 0.02 -0.09 -0.04 0.93 0.28 2js9A8 LEU 4 HD23 0.28 0.00 -0.30 -0.04 0.89 0.83 2js9A8 SER 5 H -0.01 0.17 -0.07 -0.55 8.46 8.01 2js9A8 SER 5 HA 0.11 0.07 0.29 -0.75 4.49 4.21 2js9A8 SER 5 HB2 0.06 0.07 -0.33 -0.04 3.95 3.70 2js9A8 SER 5 HB3 0.04 0.11 -0.03 -0.04 3.93 4.02 2js9A8 CYS 6 H 0.04 0.67 0.40 -0.55 8.50 9.07 2js9A8 CYS 6 HA 0.08 0.21 0.51 -0.75 4.58 4.62 2js9A8 CYS 6 HB2 0.04 0.04 0.17 -0.04 2.97 3.18 2js9A8 CYS 6 HB3 0.03 -0.07 0.16 -0.04 2.97 3.05 2js9A8 GLN 7 H 0.01 0.28 -0.10 -0.55 8.47 8.11 2js9A8 GLN 7 HA -0.00 0.09 0.27 -0.75 4.36 3.96 2js9A8 GLN 7 HB2 -0.04 -0.00 0.03 -0.04 2.15 2.09 2js9A8 GLN 7 HB3 -0.11 0.05 -0.16 -0.04 2.02 1.75 2js9A8 GLN 7 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 2js9A8 GLN 7 HG3 -0.03 0.06 0.00 -0.04 2.39 2.38 2js9A8 GLN 7 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.89 2js9A8 GLN 7 HE22 -0.05 0.04 -0.05 -0.04 7.69 7.59 2js9A8 MET 8 H -0.08 0.00 -0.78 -0.55 8.47 7.07 2js9A8 MET 8 HA -0.05 0.05 0.27 -0.75 4.52 4.04 2js9A8 MET 8 HB2 -0.61 0.41 0.03 -0.04 2.15 1.94 2js9A8 MET 8 HB3 -1.83 -0.01 -0.03 -0.04 2.03 0.12 2js9A8 MET 8 HG2 -0.17 -0.20 -0.11 -0.04 2.63 2.11 2js9A8 MET 8 HG3 -0.34 0.03 -0.01 -0.04 2.56 2.21 2js9A8 MET 8 HE3 0.05 0.03 -0.12 -0.04 2.10 2.01 2js9A8 CYS 9 H 0.15 0.70 -0.19 -0.55 8.50 8.62 2js9A8 CYS 9 HA 0.36 -0.03 0.49 -0.75 4.58 4.65 2js9A8 CYS 9 HB2 0.15 -0.17 0.16 -0.04 2.97 3.07 2js9A8 CYS 9 HB3 0.22 0.18 0.19 -0.04 2.97 3.52 2js9A8 GLU 10 H 0.10 0.49 -0.33 -0.55 8.60 8.31 2js9A8 GLU 10 HA 0.08 0.00 0.58 -0.75 4.29 4.20 2js9A8 GLU 10 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 2js9A8 GLU 10 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2js9A8 GLU 10 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2js9A8 GLU 10 HG3 0.05 0.03 -0.02 -0.04 2.34 2.35 2js9A8 LEU 11 H 0.19 0.39 -0.61 -0.55 8.37 7.79 2js9A8 LEU 11 HA 0.05 0.16 0.72 -0.75 4.35 4.52 2js9A8 LEU 11 HB2 -0.15 -0.02 -0.04 -0.04 1.64 1.40 2js9A8 LEU 11 HB3 0.22 0.17 0.20 -0.04 1.64 2.19 2js9A8 LEU 11 HG -0.01 -0.08 -0.12 -0.04 1.64 1.39 2js9A8 LEU 11 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.78 2js9A8 LEU 11 HD23 -1.48 0.10 0.06 -0.04 0.89 -0.47 2js9A8 VAL 12 H 0.41 0.47 0.09 -0.55 8.24 8.67 2js9A8 VAL 12 HA 0.26 0.12 0.44 -0.75 4.13 4.20 2js9A8 VAL 12 HB 0.03 -0.05 0.03 -0.04 2.12 2.09 2js9A8 VAL 12 HG13 -0.05 0.07 -0.02 -0.04 0.97 0.93 2js9A8 VAL 12 HG23 0.13 0.05 0.11 -0.04 0.95 1.20 2js9A8 VAL 13 H 0.17 0.51 -0.03 -0.55 8.24 8.35 2js9A8 VAL 13 HA 0.23 0.00 0.45 -0.75 4.13 4.05 2js9A8 VAL 13 HB 0.09 -0.03 0.05 -0.04 2.12 2.20 2js9A8 VAL 13 HG13 0.13 0.05 0.13 -0.04 0.97 1.24 2js9A8 VAL 13 HG23 0.09 0.08 0.19 -0.04 0.95 1.27 2js9A8 LYS 14 H 0.09 0.26 -0.33 -0.55 8.42 7.89 2js9A8 LYS 14 HA 0.03 -0.01 0.25 -0.75 4.32 3.84 2js9A8 LYS 14 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 2js9A8 LYS 14 HB3 0.04 0.18 0.18 -0.04 1.79 2.15 2js9A8 LYS 14 HG2 0.08 -0.12 0.07 -0.04 1.46 1.44 2js9A8 LYS 14 HG3 0.05 0.03 -0.30 -0.04 1.46 1.20 2js9A8 LYS 14 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 2js9A8 LYS 14 HD3 -0.01 -0.11 0.05 -0.04 1.68 1.57 2js9A8 LYS 14 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2js9A8 LYS 14 HE3 0.01 0.03 -0.11 -0.04 2.99 2.87 2js9A8 LYS 15 H 0.12 0.07 -1.18 -0.55 8.42 6.87 2js9A8 LYS 15 HA 0.07 0.15 0.45 -0.75 4.32 4.24 2js9A8 LYS 15 HB2 0.16 0.09 0.16 -0.04 1.87 2.23 2js9A8 LYS 15 HB3 0.11 -0.12 0.08 -0.04 1.79 1.82 2js9A8 LYS 15 HG2 0.09 0.14 -0.02 -0.04 1.46 1.64 2js9A8 LYS 15 HG3 0.13 -0.14 -0.02 -0.04 1.46 1.39 2js9A8 LYS 15 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 2js9A8 LYS 15 HD3 0.05 0.08 -0.06 -0.04 1.68 1.71 2js9A8 LYS 15 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 2js9A8 LYS 15 HE3 0.04 -0.06 -0.24 -0.04 2.99 2.68 2js9A8 TYR 16 H 0.21 0.45 0.06 -0.55 8.29 8.46 2js9A8 TYR 16 HA 0.03 -0.07 0.50 -0.75 4.56 4.26 2js9A8 TYR 16 HB2 0.03 -0.04 0.09 -0.04 3.06 3.10 2js9A8 TYR 16 HB3 0.03 -0.05 0.32 -0.04 2.98 3.24 2js9A8 TYR 16 HD2 0.02 -0.09 -0.03 -0.04 7.15 7.01 2js9A8 TYR 16 HE2 0.01 -0.03 -0.16 -0.04 6.85 6.64 2js9A8 GLU 17 H -0.03 0.33 0.14 -0.55 8.60 8.50 2js9A8 GLU 17 HA -0.46 0.02 0.32 -0.75 4.29 3.43 2js9A8 GLU 17 HB2 -0.05 0.02 -0.13 -0.04 2.09 1.89 2js9A8 GLU 17 HB3 -0.11 0.02 -0.03 -0.04 1.99 1.83 2js9A8 GLU 17 HG2 -0.10 -0.08 0.05 -0.04 2.34 2.17 2js9A8 GLU 17 HG3 -0.04 -0.07 -0.04 -0.04 2.34 2.15 2js9A8 GLY 18 H -0.01 0.23 -0.87 -0.55 8.43 7.22 2js9A8 GLY 18 HA2 -0.03 0.12 0.80 -0.51 4.01 4.39 2js9A8 GLY 18 HA3 -0.01 0.02 0.28 -0.51 4.01 3.79 2js9A8 SER 19 H 0.01 0.50 -0.21 -0.55 8.46 8.21 2js9A8 SER 19 HA 0.05 0.21 0.81 -0.75 4.49 4.80 2js9A8 SER 19 HB2 0.15 0.17 0.50 -0.04 3.95 4.73 2js9A8 SER 19 HB3 0.10 -0.56 0.22 -0.04 3.93 3.65 2js9A8 ALA 20 H 0.03 0.16 0.12 -0.55 8.40 8.16 2js9A8 ALA 20 HA 0.01 0.05 0.32 -0.75 4.34 3.96 2js9A8 ALA 20 HB3 0.01 0.12 0.09 -0.04 1.41 1.59 2js9A8 ASP 21 H 0.05 -0.07 -0.52 -0.55 8.40 7.31 2js9A8 ASP 21 HA 0.03 0.27 0.80 -0.75 4.63 4.97 2js9A8 ASP 21 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 2js9A8 ASP 21 HB3 0.03 0.12 -0.07 -0.04 2.70 2.73 2js9A8 LYS 22 H 0.08 -0.09 0.01 -0.55 8.42 7.87 2js9A8 LYS 22 HA 0.17 0.01 0.31 -0.75 4.32 4.05 2js9A8 LYS 22 HB2 0.05 0.16 -0.05 -0.04 1.87 1.99 2js9A8 LYS 22 HB3 0.09 0.01 0.10 -0.04 1.79 1.95 2js9A8 LYS 22 HG2 0.05 -0.09 -0.30 -0.04 1.46 1.07 2js9A8 LYS 22 HG3 0.04 0.07 -0.10 -0.04 1.46 1.43 2js9A8 LYS 22 HD2 0.15 -0.02 0.02 -0.04 1.69 1.80 2js9A8 LYS 22 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2js9A8 LYS 22 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2js9A8 LYS 22 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2js9A8 ASP 23 H 0.09 0.12 -0.11 -0.55 8.40 7.95 2js9A8 ASP 23 HA 0.00 0.20 0.71 -0.75 4.63 4.79 2js9A8 ASP 23 HB2 0.03 0.11 -0.22 -0.04 2.71 2.59 2js9A8 ASP 23 HB3 0.01 -0.44 0.06 -0.04 2.70 2.29 2js9A8 ALA 24 H -0.06 0.34 0.11 -0.55 8.40 8.24 2js9A8 ALA 24 HA -0.10 0.08 0.50 -0.75 4.34 4.06 2js9A8 ALA 24 HB3 -0.15 0.06 0.08 -0.04 1.41 1.36 2js9A8 ASN 25 H -0.02 -0.01 -0.63 -0.55 8.53 7.33 2js9A8 ASN 25 HA -0.02 0.21 0.62 -0.75 4.76 4.81 2js9A8 ASN 25 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.88 2js9A8 ASN 25 HB3 0.00 0.09 -0.09 -0.04 2.79 2.75 2js9A8 ASN 25 HD21 -0.03 -0.14 -0.06 -0.04 7.03 6.77 2js9A8 ASN 25 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.72 2js9A8 VAL 26 H 0.01 0.10 -0.06 -0.55 8.24 7.75 2js9A8 VAL 26 HA 0.03 0.14 0.52 -0.75 4.13 4.06 2js9A8 VAL 26 HB 0.04 0.07 -0.00 -0.04 2.12 2.18 2js9A8 VAL 26 HG13 0.03 0.02 0.05 -0.04 0.97 1.03 2js9A8 VAL 26 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 2js9A8 ILE 27 H 0.03 0.20 -0.31 -0.55 8.25 7.62 2js9A8 ILE 27 HA 0.08 0.18 0.44 -0.75 4.18 4.13 2js9A8 ILE 27 HB 0.00 -0.13 0.15 -0.04 1.89 1.88 2js9A8 ILE 27 HG12 0.16 0.21 -0.39 -0.04 1.49 1.42 2js9A8 ILE 27 HG13 0.08 0.03 0.03 -0.04 1.21 1.31 2js9A8 ILE 27 HG23 0.10 -0.03 -0.11 -0.04 0.93 0.85 2js9A8 ILE 27 HD13 0.14 -0.08 -0.27 -0.04 0.88 0.63 2js9A8 LYS 28 H 0.01 0.31 -0.15 -0.55 8.42 8.03 2js9A8 LYS 28 HA 0.02 -0.01 0.42 -0.75 4.32 3.99 2js9A8 LYS 28 HB2 -0.09 -0.04 0.28 -0.04 1.87 1.98 2js9A8 LYS 28 HB3 -0.06 0.10 0.26 -0.04 1.79 2.06 2js9A8 LYS 28 HG2 -0.01 0.07 0.20 -0.04 1.46 1.67 2js9A8 LYS 28 HG3 0.01 -0.01 -0.25 -0.04 1.46 1.17 2js9A8 LYS 28 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 2js9A8 LYS 28 HD3 -0.06 0.01 -0.22 -0.04 1.68 1.37 2js9A8 LYS 28 HE2 -0.08 0.01 0.14 -0.04 2.99 3.01 2js9A8 LYS 28 HE3 -0.06 0.22 0.18 -0.04 2.99 3.28 2js9A8 LYS 29 H 0.04 0.35 -0.41 -0.55 8.42 7.84 2js9A8 LYS 29 HA 0.08 0.03 0.37 -0.75 4.32 4.04 2js9A8 LYS 29 HB2 0.04 0.11 0.21 -0.04 1.87 2.19 2js9A8 LYS 29 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.76 2js9A8 LYS 29 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 2js9A8 LYS 29 HG3 0.03 -0.04 0.05 -0.04 1.46 1.45 2js9A8 LYS 29 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 2js9A8 LYS 29 HD3 0.01 0.12 -0.09 -0.04 1.68 1.68 2js9A8 LYS 29 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 2js9A8 LYS 29 HE3 0.03 0.00 -0.02 -0.04 2.99 2.95 2js9A8 ASP 30 H 0.08 0.45 -0.37 -0.55 8.40 8.01 2js9A8 ASP 30 HA 0.06 -0.02 0.41 -0.75 4.63 4.32 2js9A8 ASP 30 HB2 0.09 0.19 0.34 -0.04 2.71 3.29 2js9A8 ASP 30 HB3 0.07 -0.05 0.00 -0.04 2.70 2.68 2js9A8 PHE 31 H 0.23 0.68 -0.11 -0.55 8.34 8.59 2js9A8 PHE 31 HA 0.02 -0.01 0.26 -0.75 4.62 4.14 2js9A8 PHE 31 HB2 0.08 -0.03 -0.12 -0.04 3.15 3.04 2js9A8 PHE 31 HB3 0.08 0.29 0.17 -0.04 3.06 3.56 2js9A8 PHE 31 HD2 0.09 0.01 -0.27 -0.04 7.28 7.08 2js9A8 PHE 31 HE2 -0.16 0.04 0.12 -0.04 7.38 7.35 2js9A8 PHE 31 HZ -0.60 -0.03 -0.06 -0.04 7.32 6.60 2js9A8 ASP 32 H 0.33 0.44 -0.47 -0.55 8.40 8.15 2js9A8 ASP 32 HA 0.21 -0.04 0.36 -0.75 4.63 4.40 2js9A8 ASP 32 HB2 0.24 -0.05 -0.00 -0.04 2.71 2.86 2js9A8 ASP 32 HB3 0.15 0.28 0.19 -0.04 2.70 3.27 2js9A8 ALA 33 H 0.08 0.55 0.00 -0.55 8.40 8.48 2js9A8 ALA 33 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 2js9A8 ALA 33 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 2js9A8 GLU 34 H -0.03 0.59 -0.05 -0.55 8.60 8.57 2js9A8 GLU 34 HA -0.05 -0.00 0.38 -0.75 4.29 3.87 2js9A8 GLU 34 HB2 -0.05 0.03 0.05 -0.04 2.09 2.07 2js9A8 GLU 34 HB3 -0.14 0.02 0.08 -0.04 1.99 1.91 2js9A8 GLU 34 HG2 -0.08 0.03 -0.05 -0.04 2.34 2.19 2js9A8 GLU 34 HG3 -0.16 -0.01 -0.22 -0.04 2.34 1.91 2js9A8 CYS 35 H -0.28 0.56 -0.05 -0.55 8.50 8.19 2js9A8 CYS 35 HA -0.32 -0.10 0.25 -0.75 4.58 3.66 2js9A8 CYS 35 HB2 -0.89 0.06 0.13 -0.04 2.97 2.22 2js9A8 CYS 35 HB3 -0.23 0.08 0.10 -0.04 2.97 2.88 2js9A8 LYS 36 H -0.04 0.57 -0.74 -0.55 8.42 7.65 2js9A8 LYS 36 HA 0.05 -0.03 0.26 -0.75 4.32 3.86 2js9A8 LYS 36 HB2 0.03 0.35 0.25 -0.04 1.87 2.45 2js9A8 LYS 36 HB3 0.04 -0.12 0.17 -0.04 1.79 1.84 2js9A8 LYS 36 HG2 0.05 -0.06 0.02 -0.04 1.46 1.43 2js9A8 LYS 36 HG3 0.06 -0.03 0.01 -0.04 1.46 1.46 2js9A8 LYS 36 HD2 0.06 -0.07 0.04 -0.04 1.69 1.68 2js9A8 LYS 36 HD3 0.06 0.13 0.02 -0.04 1.68 1.85 2js9A8 LYS 36 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 2js9A8 LYS 36 HE3 0.05 -0.03 0.00 -0.04 2.99 2.97 2js9A8 LYS 37 H 0.02 0.39 0.14 -0.55 8.42 8.41 2js9A8 LYS 37 HA 0.06 -0.03 0.39 -0.75 4.32 3.98 2js9A8 LYS 37 HB2 -0.01 -0.00 0.15 -0.04 1.87 1.96 2js9A8 LYS 37 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.75 2js9A8 LYS 37 HG2 0.01 -0.04 0.11 -0.04 1.46 1.50 2js9A8 LYS 37 HG3 -0.00 0.09 0.09 -0.04 1.46 1.60 2js9A8 LYS 37 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 2js9A8 LYS 37 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2js9A8 LYS 37 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.89 2js9A8 LYS 37 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 2js9A8 LEU 38 H -0.03 0.72 -0.15 -0.55 8.37 8.37 2js9A8 LEU 38 HA -0.00 -0.05 0.32 -0.75 4.35 3.86 2js9A8 LEU 38 HB2 -0.14 -0.08 -0.04 -0.04 1.64 1.34 2js9A8 LEU 38 HB3 -0.15 0.15 -0.36 -0.04 1.64 1.24 2js9A8 LEU 38 HG -0.42 0.19 -0.22 -0.04 1.64 1.14 2js9A8 LEU 38 HD13 -0.58 -0.03 -0.16 -0.04 0.93 0.13 2js9A8 LEU 38 HD23 -0.45 -0.05 -0.13 -0.04 0.89 0.22 2js9A8 PHE 39 H 0.10 0.85 -0.39 -0.55 8.34 8.35 2js9A8 PHE 39 HA -0.02 0.00 0.91 -0.75 4.62 4.76 2js9A8 PHE 39 HB2 -0.05 0.25 0.09 -0.04 3.15 3.39 2js9A8 PHE 39 HB3 -0.06 -0.19 0.21 -0.04 3.06 2.98 2js9A8 PHE 39 HD2 -0.01 0.17 -0.00 -0.04 7.28 7.40 2js9A8 PHE 39 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 2js9A8 PHE 39 HZ 0.02 0.00 -0.05 -0.04 7.32 7.26 2js9A8 HIS 40 H 0.20 0.40 -0.06 -0.55 8.41 8.41 2js9A8 HIS 40 HA 0.01 0.07 0.50 -0.75 4.63 4.46 2js9A8 HIS 40 HB2 0.01 -0.06 -0.02 -0.04 3.26 3.15 2js9A8 HIS 40 HB3 0.01 0.08 0.21 -0.04 3.20 3.46 2js9A8 HIS 40 HD2 -0.02 -0.06 -0.11 -0.04 6.97 6.73 2js9A8 HIS 40 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 2js9A8 THR 41 H 0.08 0.07 -0.01 -0.55 8.28 7.86 2js9A8 THR 41 HA -0.25 0.10 0.49 -0.75 4.39 3.99 2js9A8 THR 41 HB 0.07 0.01 0.09 -0.04 4.32 4.45 2js9A8 THR 41 HG23 -0.07 0.01 0.05 -0.04 1.22 1.17 2js9A8 ILE 42 H -0.22 -0.03 -0.18 -0.55 8.25 7.28 2js9A8 ILE 42 HA -0.47 0.04 0.35 -0.75 4.18 3.34 2js9A8 ILE 42 HB -0.44 0.14 0.09 -0.04 1.89 1.64 2js9A8 ILE 42 HG12 -0.58 -0.03 0.10 -0.04 1.49 0.94 2js9A8 ILE 42 HG13 -2.58 0.03 0.06 -0.04 1.21 -1.32 2js9A8 ILE 42 HG23 -0.76 -0.14 -0.09 -0.04 0.93 -0.09 2js9A8 ILE 42 HD13 -0.54 0.00 0.03 -0.04 0.88 0.33 2js9A8 PRO 43 HA -0.23 0.28 0.56 -0.51 4.44 4.54 2js9A8 PRO 43 HB2 -0.19 -0.01 0.17 -0.04 2.28 2.21 2js9A8 PRO 43 HB3 -0.20 0.13 0.15 -0.04 2.02 2.06 2js9A8 PRO 43 HG2 -0.90 -0.08 0.18 -0.04 2.03 1.20 2js9A8 PRO 43 HG3 -0.30 0.11 0.13 -0.04 2.03 1.93 2js9A8 PRO 43 HD2 -1.35 0.02 0.19 -0.04 3.68 2.50 2js9A8 PRO 43 HD3 -0.49 0.21 0.21 -0.04 3.65 3.54 2js9A8 PHE 44 H -0.72 0.20 0.13 -0.55 8.34 7.39 2js9A8 PHE 44 HA -0.00 0.09 0.34 -0.75 4.62 4.29 2js9A8 PHE 44 HB2 0.00 0.00 0.04 -0.04 3.15 3.16 2js9A8 PHE 44 HB3 -0.02 0.06 0.12 -0.04 3.06 3.19 2js9A8 PHE 44 HD2 -0.01 0.04 -0.10 -0.04 7.28 7.18 2js9A8 PHE 44 HE2 -0.07 0.03 0.00 -0.04 7.38 7.30 2js9A8 PHE 44 HZ -0.09 0.04 0.01 -0.04 7.32 7.25 2js9A8 GLY 45 H -0.40 -0.03 -1.15 -0.55 8.43 6.31 2js9A8 GLY 45 HA2 0.30 -0.02 0.30 -0.51 4.01 4.09 2js9A8 GLY 45 HA3 0.09 0.15 0.17 -0.51 4.01 3.91 2js9A8 THR 46 H -0.01 0.51 -0.01 -0.55 8.28 8.21 2js9A8 THR 46 HA 0.07 0.02 0.30 -0.75 4.39 4.02 2js9A8 THR 46 HB 0.02 -0.09 0.07 -0.04 4.32 4.28 2js9A8 THR 46 HG23 -0.03 0.08 0.17 -0.04 1.22 1.40 2js9A8 ARG 47 H 0.06 0.28 -0.64 -0.55 8.46 7.61 2js9A8 ARG 47 HA 0.10 0.06 0.39 -0.75 4.34 4.14 2js9A8 ARG 47 HB2 0.11 0.03 0.12 -0.04 1.90 2.12 2js9A8 ARG 47 HB3 0.10 -0.01 -0.02 -0.04 1.80 1.83 2js9A8 ARG 47 HG2 0.02 0.27 -0.06 -0.04 1.67 1.86 2js9A8 ARG 47 HG3 0.05 -0.07 -0.09 -0.04 1.67 1.52 2js9A8 ARG 47 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 2js9A8 ARG 47 HD3 0.04 -0.00 -0.12 -0.04 3.22 3.09 2js9A8 GLU 48 H 0.17 0.96 0.12 -0.55 8.60 9.31 2js9A8 GLU 48 HA 0.23 0.03 0.37 -0.75 4.29 4.17 2js9A8 GLU 48 HB2 0.20 0.29 0.22 -0.04 2.09 2.76 2js9A8 GLU 48 HB3 0.20 -0.08 -0.04 -0.04 1.99 2.03 2js9A8 GLU 48 HG2 0.07 0.01 0.08 -0.04 2.34 2.46 2js9A8 GLU 48 HG3 0.12 -0.14 0.06 -0.04 2.34 2.34 2js9A8 CYS 49 H 0.19 0.65 -0.53 -0.55 8.50 8.26 2js9A8 CYS 49 HA 0.44 -0.06 0.32 -0.75 4.58 4.53 2js9A8 CYS 49 HB2 0.13 0.33 0.14 -0.04 2.97 3.53 2js9A8 CYS 49 HB3 0.14 -0.04 0.00 -0.04 2.97 3.02 2js9A8 ASP 50 H 0.18 0.56 -0.09 -0.55 8.40 8.50 2js9A8 ASP 50 HA 0.13 0.00 0.52 -0.75 4.63 4.54 2js9A8 ASP 50 HB2 0.09 0.03 0.12 -0.04 2.71 2.92 2js9A8 ASP 50 HB3 0.09 0.12 0.05 -0.04 2.70 2.92 2js9A8 HIS 51 H 0.27 0.16 -1.09 -0.55 8.41 7.20 2js9A8 HIS 51 HA 0.06 0.18 0.74 -0.75 4.63 4.85 2js9A8 HIS 51 HB2 0.10 0.28 -0.02 -0.04 3.26 3.58 2js9A8 HIS 51 HB3 0.12 -0.07 0.09 -0.04 3.20 3.30 2js9A8 HIS 51 HD2 0.05 0.00 -0.07 -0.04 6.97 6.91 2js9A8 HIS 51 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 2js9A8 TYR 52 H 0.21 0.22 -0.41 -0.55 8.29 7.75 2js9A8 TYR 52 HA -0.05 0.10 0.88 -0.75 4.56 4.74 2js9A8 TYR 52 HB2 0.15 0.33 0.02 -0.04 3.06 3.52 2js9A8 TYR 52 HB3 -0.49 0.03 0.16 -0.04 2.98 2.65 2js9A8 TYR 52 HD2 -0.99 0.06 -0.10 -0.04 7.15 6.08 2js9A8 TYR 52 HE2 -0.02 0.06 -0.19 -0.04 6.85 6.66 2js9A8 VAL 53 H -0.05 0.51 0.16 -0.55 8.24 8.31 2js9A8 VAL 53 HA -0.31 -0.03 0.39 -0.75 4.13 3.43 2js9A8 VAL 53 HB -0.02 -0.16 -0.07 -0.04 2.12 1.82 2js9A8 VAL 53 HG13 0.19 0.08 0.13 -0.04 0.97 1.33 2js9A8 VAL 53 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 2js9A8 ASN 54 H -0.10 0.10 -1.07 -0.55 8.53 6.91 2js9A8 ASN 54 HA -0.12 0.06 0.84 -0.75 4.76 4.78 2js9A8 ASN 54 HB2 -0.07 -0.01 -0.10 -0.04 2.88 2.66 2js9A8 ASN 54 HB3 -0.10 0.08 0.19 -0.04 2.79 2.92 2js9A8 ASN 54 HD21 -0.07 0.04 0.05 -0.04 7.03 7.00 2js9A8 ASN 54 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.65 2js9A8 SER 55 H -0.23 -0.03 0.03 -0.55 8.46 7.69 2js9A8 SER 55 HA -0.10 0.10 0.50 -0.75 4.49 4.25 2js9A8 SER 55 HB2 -0.05 0.02 0.14 -0.04 3.95 4.02 2js9A8 SER 55 HB3 0.02 -0.04 0.14 -0.04 3.93 4.00 2js9A8 LYS 56 H -0.49 0.51 0.30 -0.55 8.42 8.18 2js9A8 LYS 56 HA -0.29 0.25 0.93 -0.75 4.32 4.46 2js9A8 LYS 56 HB2 -1.83 -0.02 0.08 -0.04 1.87 0.06 2js9A8 LYS 56 HB3 -0.42 -0.02 0.20 -0.04 1.79 1.50 2js9A8 LYS 56 HG2 -0.18 -0.02 -0.51 -0.04 1.46 0.71 2js9A8 LYS 56 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 2js9A8 LYS 56 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 2js9A8 LYS 56 HD3 -0.10 -0.07 0.09 -0.04 1.68 1.57 2js9A8 LYS 56 HE2 -0.05 0.00 0.04 -0.04 2.99 2.94 2js9A8 LYS 56 HE3 -0.06 0.09 -0.06 -0.04 2.99 2.92 2js9A8 VAL 57 H -0.35 -0.03 0.06 -0.55 8.24 7.37 2js9A8 VAL 57 HA -0.24 0.09 0.82 -0.75 4.13 4.04 2js9A8 VAL 57 HB -0.28 0.14 0.08 -0.04 2.12 2.02 2js9A8 VAL 57 HG13 -0.14 -0.01 0.01 -0.04 0.97 0.78 2js9A8 VAL 57 HG23 -0.25 -0.03 0.01 -0.04 0.95 0.64 2js9A8 ASP 58 H -0.17 0.07 0.04 -0.55 8.40 7.79 2js9A8 ASP 58 HA -0.10 0.05 0.30 -0.75 4.63 4.14 2js9A8 ASP 58 HB2 -0.12 -0.04 0.04 -0.04 2.71 2.55 2js9A8 ASP 58 HB3 -0.09 0.07 -0.14 -0.04 2.70 2.50 2js9A8 PRO 59 HA -0.36 0.16 0.43 -0.51 4.44 4.15 2js9A8 PRO 59 HB2 -0.26 0.06 -0.07 -0.04 2.28 1.96 2js9A8 PRO 59 HB3 -0.29 0.09 -0.00 -0.04 2.02 1.77 2js9A8 PRO 59 HG2 -0.20 0.02 -0.07 -0.04 2.03 1.74 2js9A8 PRO 59 HG3 -0.17 0.26 -0.00 -0.04 2.03 2.08 2js9A8 PRO 59 HD2 -0.21 -0.22 -1.04 -0.04 3.68 2.16 2js9A8 PRO 59 HD3 -0.16 0.15 -0.18 -0.04 3.65 3.42 2js9A8 ILE 60 H -0.15 0.26 -0.29 -0.55 8.25 7.53 2js9A8 ILE 60 HA 0.03 -0.02 0.34 -0.75 4.18 3.78 2js9A8 ILE 60 HB -0.11 0.12 0.43 -0.04 1.89 2.30 2js9A8 ILE 60 HG12 0.02 -0.20 0.09 -0.04 1.49 1.36 2js9A8 ILE 60 HG13 -0.10 0.10 0.21 -0.04 1.21 1.38 2js9A8 ILE 60 HG23 0.06 -0.03 -0.03 -0.04 0.93 0.88 2js9A8 ILE 60 HD13 0.02 -0.01 0.12 -0.04 0.88 0.98 2js9A8 ILE 61 H -0.06 0.69 -0.02 -0.55 8.25 8.31 2js9A8 ILE 61 HA -0.02 -0.06 0.36 -0.75 4.18 3.71 2js9A8 ILE 61 HB -0.13 0.15 -0.05 -0.04 1.89 1.82 2js9A8 ILE 61 HG12 -0.10 -0.09 0.01 -0.04 1.49 1.27 2js9A8 ILE 61 HG13 -0.12 0.21 0.02 -0.04 1.21 1.28 2js9A8 ILE 61 HG23 -0.53 -0.02 -0.01 -0.04 0.93 0.33 2js9A8 ILE 61 HD13 -0.21 -0.01 0.00 -0.04 0.88 0.62 2js9A8 HIS 62 H 0.10 0.21 -1.03 -0.55 8.41 7.14 2js9A8 HIS 62 HA -0.04 -0.01 0.45 -0.75 4.63 4.28 2js9A8 HIS 62 HB2 -0.04 -0.09 0.14 -0.04 3.26 3.24 2js9A8 HIS 62 HB3 -0.05 0.10 0.41 -0.04 3.20 3.62 2js9A8 HIS 62 HD2 -0.01 -0.04 -0.07 -0.04 6.97 6.80 2js9A8 HIS 62 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 2js9A8 GLU 63 H 0.25 0.70 -0.08 -0.55 8.60 8.93 2js9A8 GLU 63 HA -0.13 0.11 0.67 -0.75 4.29 4.18 2js9A8 GLU 63 HB2 0.17 0.12 0.21 -0.04 2.09 2.54 2js9A8 GLU 63 HB3 0.08 -0.11 0.00 -0.04 1.99 1.91 2js9A8 GLU 63 HG2 0.11 -0.02 0.02 -0.04 2.34 2.41 2js9A8 GLU 63 HG3 0.08 0.04 -0.03 -0.04 2.34 2.39 2js9A8 LEU 64 H 0.11 0.43 0.02 -0.55 8.37 8.38 2js9A8 LEU 64 HA 0.10 0.24 0.30 -0.75 4.35 4.24 2js9A8 LEU 64 HB2 0.36 0.01 0.08 -0.04 1.64 2.04 2js9A8 LEU 64 HB3 0.32 0.03 -0.03 -0.04 1.64 1.91 2js9A8 LEU 64 HG 0.14 0.01 -0.08 -0.04 1.64 1.67 2js9A8 LEU 64 HD13 0.28 -0.04 -0.10 -0.04 0.93 1.04 2js9A8 LEU 64 HD23 0.09 0.02 -0.26 -0.04 0.89 0.69 2js9A8 GLU 65 H 0.09 0.59 -0.20 -0.55 8.60 8.53 2js9A8 GLU 65 HA 0.15 0.03 0.37 -0.75 4.29 4.09 2js9A8 GLU 65 HB2 -0.00 0.12 0.12 -0.04 2.09 2.28 2js9A8 GLU 65 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 2js9A8 GLU 65 HG2 0.06 -0.04 0.00 -0.04 2.34 2.33 2js9A8 GLU 65 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.23 2js9A8 GLY 66 H -0.03 0.15 -0.52 -0.55 8.43 7.48 2js9A8 GLY 66 HA2 -0.04 0.01 0.40 -0.51 4.01 3.87 2js9A8 GLY 66 HA3 -0.08 0.00 0.33 -0.51 4.01 3.76 2js9A8 GLY 67 H 0.01 0.29 -0.25 -0.55 8.43 7.94 2js9A8 GLY 67 HA2 0.01 0.06 0.25 -0.51 4.01 3.81 2js9A8 GLY 67 HA3 -0.00 0.08 0.67 -0.51 4.01 4.25 2js9A8 THR 68 H 0.00 0.22 0.15 -0.55 8.28 8.11 2js9A8 THR 68 HA 0.01 0.02 0.36 -0.75 4.39 4.03 2js9A8 THR 68 HB 0.03 0.08 -0.16 -0.04 4.32 4.23 2js9A8 THR 68 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 2js9A8 ALA 69 H 0.02 0.03 0.10 -0.55 8.40 8.01 2js9A8 ALA 69 HA 0.01 0.32 0.72 -0.75 4.34 4.64 2js9A8 ALA 69 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 2js9A8 PRO 70 HA 0.06 0.08 0.49 -0.51 4.44 4.56 2js9A8 PRO 70 HB2 0.04 0.06 -0.01 -0.04 2.28 2.32 2js9A8 PRO 70 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 2js9A8 PRO 70 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 2js9A8 PRO 70 HG3 -0.00 0.10 0.03 -0.04 2.03 2.12 2js9A8 PRO 70 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 2js9A8 PRO 70 HD3 -0.00 0.26 0.20 -0.04 3.65 4.07 2js9A8 LYS 71 H 0.02 0.17 -0.30 -0.55 8.42 7.76 2js9A8 LYS 71 HA 0.03 0.20 0.77 -0.75 4.32 4.57 2js9A8 LYS 71 HB2 0.02 0.01 0.08 -0.04 1.87 1.93 2js9A8 LYS 71 HB3 0.02 0.06 0.16 -0.04 1.79 1.99 2js9A8 LYS 71 HG2 0.02 0.05 -0.02 -0.04 1.46 1.46 2js9A8 LYS 71 HG3 0.02 0.04 -0.09 -0.04 1.46 1.39 2js9A8 LYS 71 HD2 0.02 0.06 -0.13 -0.04 1.69 1.60 2js9A8 LYS 71 HD3 0.02 -0.26 -0.33 -0.04 1.68 1.07 2js9A8 LYS 71 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2js9A8 LYS 71 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2js9A8 ASP 72 H 0.04 0.08 -0.62 -0.55 8.40 7.36 2js9A8 ASP 72 HA 0.03 0.17 0.46 -0.75 4.63 4.54 2js9A8 ASP 72 HB2 0.03 -0.11 -0.06 -0.04 2.71 2.52 2js9A8 ASP 72 HB3 0.03 0.05 -0.04 -0.04 2.70 2.70 2js9A8 VAL 73 H 0.05 0.47 0.02 -0.55 8.24 8.23 2js9A8 VAL 73 HA 0.07 0.09 0.31 -0.75 4.13 3.85 2js9A8 VAL 73 HB 0.07 -0.03 0.17 -0.04 2.12 2.28 2js9A8 VAL 73 HG13 0.08 0.01 0.01 -0.04 0.97 1.03 2js9A8 VAL 73 HG23 0.08 0.06 -0.14 -0.04 0.95 0.91 2js9A8 CYS 74 H 0.07 0.16 -0.07 -0.55 8.50 8.11 2js9A8 CYS 74 HA 0.04 0.09 0.26 -0.75 4.58 4.21 2js9A8 CYS 74 HB2 0.07 -0.03 -0.76 -0.04 2.97 2.21 2js9A8 CYS 74 HB3 0.10 0.09 -0.02 -0.04 2.97 3.09 2js9A8 THR 75 H 0.04 0.01 -0.56 -0.55 8.28 7.22 2js9A8 THR 75 HA 0.03 -0.08 0.22 -0.75 4.39 3.81 2js9A8 THR 75 HB 0.03 0.12 0.07 -0.04 4.32 4.49 2js9A8 THR 75 HG23 0.02 0.09 0.02 -0.04 1.22 1.32 2js9A8 LYS 76 H 0.04 0.83 -0.04 -0.55 8.42 8.69 2js9A8 LYS 76 HA 0.03 -0.03 0.39 -0.75 4.32 3.96 2js9A8 LYS 76 HB2 0.05 -0.05 0.11 -0.04 1.87 1.93 2js9A8 LYS 76 HB3 0.08 -0.04 0.13 -0.04 1.79 1.91 2js9A8 LYS 76 HG2 0.09 -0.02 -0.08 -0.04 1.46 1.42 2js9A8 LYS 76 HG3 0.04 -0.01 0.05 -0.04 1.46 1.51 2js9A8 LYS 76 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.64 2js9A8 LYS 76 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2js9A8 LYS 76 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2js9A8 LYS 76 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2js9A8 LEU 77 H 0.03 0.30 -0.16 -0.55 8.37 7.99 2js9A8 LEU 77 HA 0.01 0.15 0.68 -0.75 4.35 4.43 2js9A8 LEU 77 HB2 -0.03 -0.05 0.14 -0.04 1.64 1.67 2js9A8 LEU 77 HB3 -0.04 0.01 0.12 -0.04 1.64 1.69 2js9A8 LEU 77 HG 0.02 0.00 -0.04 -0.04 1.64 1.58 2js9A8 LEU 77 HD13 -0.16 -0.01 -0.14 -0.04 0.93 0.58 2js9A8 LEU 77 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 2js9A8 ASN 78 H 0.02 0.71 -0.74 -0.55 8.53 7.98 2js9A8 ASN 78 HA 0.02 0.04 0.24 -0.75 4.76 4.30 2js9A8 ASN 78 HB2 0.01 -0.00 -0.34 -0.04 2.88 2.50 2js9A8 ASN 78 HB3 0.01 0.00 0.17 -0.04 2.79 2.94 2js9A8 ASN 78 HD21 0.01 0.07 0.02 -0.04 7.03 7.09 2js9A8 ASN 78 HD22 0.01 -0.05 0.03 -0.04 7.74 7.68 2js9A8 GLU 79 H 0.03 0.84 -0.86 -0.55 8.60 8.06 2js9A8 GLU 79 HA 0.04 0.23 0.49 -0.75 4.29 4.30 2js9A8 GLU 79 HB2 0.02 0.14 0.05 -0.04 2.09 2.25 2js9A8 GLU 79 HB3 0.06 -0.23 -0.03 -0.04 1.99 1.75 2js9A8 GLU 79 HG2 0.04 0.12 0.06 -0.04 2.34 2.52 2js9A8 GLU 79 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 2js9A8 CYS 80 H 0.04 0.28 -0.93 -0.55 8.50 7.34 2js9A8 CYS 80 HA 0.05 0.13 0.66 -0.75 4.58 4.66 2js9A8 CYS 80 HB2 0.05 -0.26 -0.23 -0.04 2.97 2.49 2js9A8 CYS 80 HB3 0.04 0.11 0.02 -0.04 2.97 3.09 2js9A8 PRO 81 HA 0.04 0.05 -0.03 -0.51 4.44 3.98 2js9A8 PRO 81 HB2 0.02 0.08 -0.02 -0.04 2.28 2.32 2js9A8 PRO 81 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.99 2js9A8 PRO 81 HG2 0.01 0.08 0.02 -0.04 2.03 2.10 2js9A8 PRO 81 HG3 0.01 0.02 0.03 -0.04 2.03 2.04 2js9A8 PRO 81 HD2 0.02 0.12 0.11 -0.04 3.68 3.89 2js9A8 PRO 81 HD3 0.02 0.10 0.19 -0.04 3.65 3.91