============================================================================= 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 2.211 9.545 3.889 -99.200 -91.000 PHE 31 1.000 -3.350 -0.830 -1.509 -99.200 -91.000 PHE 39 1.000 -3.354 -5.846 -6.423 -99.200 -91.000 HIS 40 0.900 -12.329 -7.203 -11.745 -99.200 -91.000 PHE 44 1.000 -3.288 -14.263 -3.301 -99.200 -91.000 HIS 51 0.900 -5.116 -9.656 6.245 -99.200 -91.000 TYR 52 0.840 0.347 -3.466 0.985 -99.200 -91.000 HIS 62 0.900 8.002 2.138 9.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js9A15 ARG 1 H 0.01 0.00 0.04 -0.55 8.46 7.96 2js9A15 ARG 1 HA 0.02 -0.08 0.14 -0.75 4.34 3.68 2js9A15 ARG 1 HB2 0.02 0.07 0.06 -0.04 1.90 2.01 2js9A15 ARG 1 HB3 0.04 -0.02 0.13 -0.04 1.80 1.91 2js9A15 ARG 1 HG2 0.02 -0.02 0.04 -0.04 1.67 1.68 2js9A15 ARG 1 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 2js9A15 ARG 1 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 2js9A15 ARG 1 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 2js9A15 SER 2 H 0.02 0.08 0.12 -0.55 8.46 8.14 2js9A15 SER 2 HA 0.02 0.25 0.83 -0.75 4.49 4.84 2js9A15 SER 2 HB2 0.02 0.07 -0.03 -0.04 3.95 3.96 2js9A15 SER 2 HB3 0.02 -0.01 0.04 -0.04 3.93 3.93 2js9A15 ALA 3 H 0.04 -0.05 0.06 -0.55 8.40 7.90 2js9A15 ALA 3 HA 0.02 0.09 0.39 -0.75 4.34 4.09 2js9A15 ALA 3 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 2js9A15 LEU 4 H 0.03 0.13 -0.27 -0.55 8.37 7.71 2js9A15 LEU 4 HA -0.05 -0.00 0.37 -0.75 4.35 3.92 2js9A15 LEU 4 HB2 -0.21 -0.03 0.08 -0.04 1.64 1.43 2js9A15 LEU 4 HB3 -0.19 0.15 -0.43 -0.04 1.64 1.12 2js9A15 LEU 4 HG -0.47 -0.01 -0.29 -0.04 1.64 0.82 2js9A15 LEU 4 HD13 -1.47 -0.01 -0.09 -0.04 0.93 -0.67 2js9A15 LEU 4 HD23 -0.34 0.01 -0.07 -0.04 0.89 0.45 2js9A15 SER 5 H -0.01 0.02 -0.01 -0.55 8.46 7.91 2js9A15 SER 5 HA -0.11 0.11 0.42 -0.75 4.49 4.16 2js9A15 SER 5 HB2 0.12 0.05 0.04 -0.04 3.95 4.13 2js9A15 SER 5 HB3 0.05 0.20 0.03 -0.04 3.93 4.17 2js9A15 CYS 6 H 0.05 0.26 0.14 -0.55 8.50 8.41 2js9A15 CYS 6 HA 0.12 0.16 0.34 -0.75 4.58 4.45 2js9A15 CYS 6 HB2 0.06 -0.19 0.26 -0.04 2.97 3.05 2js9A15 CYS 6 HB3 0.05 -0.02 0.18 -0.04 2.97 3.15 2js9A15 GLN 7 H 0.06 0.09 -0.13 -0.55 8.47 7.95 2js9A15 GLN 7 HA 0.08 0.09 0.31 -0.75 4.36 4.08 2js9A15 GLN 7 HB2 0.09 -0.06 0.06 -0.04 2.15 2.19 2js9A15 GLN 7 HB3 0.15 0.09 -0.10 -0.04 2.02 2.11 2js9A15 GLN 7 HG2 0.05 0.07 -0.03 -0.04 2.40 2.44 2js9A15 GLN 7 HG3 0.05 -0.02 0.04 -0.04 2.39 2.42 2js9A15 GLN 7 HE21 0.05 -0.12 0.04 -0.04 6.97 6.90 2js9A15 GLN 7 HE22 0.04 0.09 0.03 -0.04 7.69 7.80 2js9A15 MET 8 H 0.07 0.10 -0.40 -0.55 8.47 7.69 2js9A15 MET 8 HA 0.28 0.04 0.30 -0.75 4.52 4.38 2js9A15 MET 8 HB2 -1.01 0.25 0.12 -0.04 2.15 1.47 2js9A15 MET 8 HB3 -0.89 -0.07 -0.02 -0.04 2.03 1.01 2js9A15 MET 8 HG2 0.37 -0.03 -0.05 -0.04 2.63 2.87 2js9A15 MET 8 HG3 -0.13 -0.08 -0.05 -0.04 2.56 2.26 2js9A15 MET 8 HE3 -0.36 0.02 -0.15 -0.04 2.10 1.57 2js9A15 CYS 9 H 0.27 0.58 -0.11 -0.55 8.50 8.69 2js9A15 CYS 9 HA 0.45 -0.02 0.44 -0.75 4.58 4.70 2js9A15 CYS 9 HB2 0.26 -0.00 0.12 -0.04 2.97 3.31 2js9A15 CYS 9 HB3 0.23 0.29 0.19 -0.04 2.97 3.65 2js9A15 GLU 10 H 0.18 0.55 -0.30 -0.55 8.60 8.47 2js9A15 GLU 10 HA 0.11 -0.01 0.54 -0.75 4.29 4.18 2js9A15 GLU 10 HB2 0.09 -0.08 0.08 -0.04 2.09 2.14 2js9A15 GLU 10 HB3 0.07 0.07 0.05 -0.04 1.99 2.14 2js9A15 GLU 10 HG2 0.04 0.01 0.07 -0.04 2.34 2.42 2js9A15 GLU 10 HG3 0.06 -0.03 0.18 -0.04 2.34 2.51 2js9A15 LEU 11 H 0.29 0.51 -0.56 -0.55 8.37 8.06 2js9A15 LEU 11 HA 0.08 0.17 0.72 -0.75 4.35 4.56 2js9A15 LEU 11 HB2 -0.07 -0.00 -0.05 -0.04 1.64 1.47 2js9A15 LEU 11 HB3 0.37 0.13 0.18 -0.04 1.64 2.27 2js9A15 LEU 11 HG -0.06 -0.12 -0.21 -0.04 1.64 1.21 2js9A15 LEU 11 HD13 -0.17 0.00 -0.03 -0.04 0.93 0.69 2js9A15 LEU 11 HD23 -2.03 0.11 -0.24 -0.04 0.89 -1.32 2js9A15 VAL 12 H 0.48 0.51 0.10 -0.55 8.24 8.78 2js9A15 VAL 12 HA 0.29 0.10 0.39 -0.75 4.13 4.15 2js9A15 VAL 12 HB 0.04 -0.06 -0.01 -0.04 2.12 2.05 2js9A15 VAL 12 HG13 -0.11 0.06 -0.08 -0.04 0.97 0.80 2js9A15 VAL 12 HG23 0.12 0.05 0.06 -0.04 0.95 1.14 2js9A15 VAL 13 H 0.19 0.55 -0.03 -0.55 8.24 8.40 2js9A15 VAL 13 HA 0.17 -0.02 0.44 -0.75 4.13 3.97 2js9A15 VAL 13 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 2js9A15 VAL 13 HG13 0.11 0.03 0.06 -0.04 0.97 1.12 2js9A15 VAL 13 HG23 0.10 0.11 0.16 -0.04 0.95 1.27 2js9A15 LYS 14 H 0.11 0.26 -0.32 -0.55 8.42 7.91 2js9A15 LYS 14 HA 0.04 0.00 0.26 -0.75 4.32 3.87 2js9A15 LYS 14 HB2 0.04 -0.04 0.08 -0.04 1.87 1.91 2js9A15 LYS 14 HB3 0.06 0.18 0.20 -0.04 1.79 2.18 2js9A15 LYS 14 HG2 0.09 -0.12 0.08 -0.04 1.46 1.48 2js9A15 LYS 14 HG3 0.06 0.02 -0.31 -0.04 1.46 1.18 2js9A15 LYS 14 HD2 0.02 0.00 0.07 -0.04 1.69 1.74 2js9A15 LYS 14 HD3 0.01 -0.10 0.06 -0.04 1.68 1.60 2js9A15 LYS 14 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2js9A15 LYS 14 HE3 0.01 0.01 -0.09 -0.04 2.99 2.89 2js9A15 LYS 15 H 0.14 0.08 -1.12 -0.55 8.42 6.96 2js9A15 LYS 15 HA 0.08 0.16 0.41 -0.75 4.32 4.22 2js9A15 LYS 15 HB2 0.17 0.05 0.12 -0.04 1.87 2.17 2js9A15 LYS 15 HB3 0.11 -0.11 0.03 -0.04 1.79 1.78 2js9A15 LYS 15 HG2 0.09 0.13 -0.03 -0.04 1.46 1.61 2js9A15 LYS 15 HG3 0.12 -0.17 -0.12 -0.04 1.46 1.25 2js9A15 LYS 15 HD2 0.06 -0.01 0.04 -0.04 1.69 1.73 2js9A15 LYS 15 HD3 0.05 0.08 -0.06 -0.04 1.68 1.70 2js9A15 LYS 15 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 2js9A15 LYS 15 HE3 0.02 -0.05 -0.27 -0.04 2.99 2.65 2js9A15 TYR 16 H 0.22 0.40 -0.09 -0.55 8.29 8.28 2js9A15 TYR 16 HA 0.03 -0.06 0.54 -0.75 4.56 4.32 2js9A15 TYR 16 HB2 0.03 -0.03 0.06 -0.04 3.06 3.09 2js9A15 TYR 16 HB3 0.04 -0.08 0.31 -0.04 2.98 3.20 2js9A15 TYR 16 HD2 0.02 -0.08 -0.08 -0.04 7.15 6.97 2js9A15 TYR 16 HE2 0.01 0.06 -0.08 -0.04 6.85 6.80 2js9A15 GLU 17 H -0.03 0.24 0.18 -0.55 8.60 8.45 2js9A15 GLU 17 HA -0.34 0.03 0.33 -0.75 4.29 3.56 2js9A15 GLU 17 HB2 -0.12 0.03 0.06 -0.04 2.09 2.02 2js9A15 GLU 17 HB3 -0.16 -0.11 0.08 -0.04 1.99 1.76 2js9A15 GLU 17 HG2 -0.02 -0.09 -0.18 -0.04 2.34 2.02 2js9A15 GLU 17 HG3 0.00 0.10 -0.29 -0.04 2.34 2.11 2js9A15 GLY 18 H 0.04 0.20 -1.01 -0.55 8.43 7.11 2js9A15 GLY 18 HA2 0.01 0.11 0.80 -0.51 4.01 4.42 2js9A15 GLY 18 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 2js9A15 SER 19 H 0.09 0.51 -0.17 -0.55 8.46 8.34 2js9A15 SER 19 HA 0.07 0.24 0.80 -0.75 4.49 4.84 2js9A15 SER 19 HB2 0.19 0.16 0.46 -0.04 3.95 4.72 2js9A15 SER 19 HB3 0.10 -0.66 0.18 -0.04 3.93 3.51 2js9A15 ALA 20 H 0.06 0.16 0.07 -0.55 8.40 8.14 2js9A15 ALA 20 HA 0.03 0.05 0.30 -0.75 4.34 3.96 2js9A15 ALA 20 HB3 0.02 0.12 0.10 -0.04 1.41 1.61 2js9A15 ASP 21 H 0.06 -0.13 -0.54 -0.55 8.40 7.24 2js9A15 ASP 21 HA 0.03 0.27 0.83 -0.75 4.63 5.00 2js9A15 ASP 21 HB2 0.03 0.12 -0.12 -0.04 2.71 2.70 2js9A15 ASP 21 HB3 0.03 -0.12 -0.18 -0.04 2.70 2.39 2js9A15 LYS 22 H 0.09 -0.13 0.03 -0.55 8.42 7.85 2js9A15 LYS 22 HA 0.17 0.01 0.30 -0.75 4.32 4.05 2js9A15 LYS 22 HB2 0.06 0.19 -0.13 -0.04 1.87 1.94 2js9A15 LYS 22 HB3 0.12 0.00 0.10 -0.04 1.79 1.97 2js9A15 LYS 22 HG2 0.10 0.07 -0.06 -0.04 1.46 1.52 2js9A15 LYS 22 HG3 0.16 -0.00 -0.01 -0.04 1.46 1.56 2js9A15 LYS 22 HD2 0.05 0.00 -0.17 -0.04 1.69 1.54 2js9A15 LYS 22 HD3 0.06 -0.23 -0.74 -0.04 1.68 0.73 2js9A15 LYS 22 HE2 0.03 0.06 -0.22 -0.04 2.99 2.82 2js9A15 LYS 22 HE3 0.04 0.01 -0.11 -0.04 2.99 2.89 2js9A15 ASP 23 H -0.00 0.14 -0.14 -0.55 8.40 7.85 2js9A15 ASP 23 HA -0.06 0.23 0.77 -0.75 4.63 4.82 2js9A15 ASP 23 HB2 -0.00 0.21 -0.31 -0.04 2.71 2.56 2js9A15 ASP 23 HB3 -0.02 -0.28 0.15 -0.04 2.70 2.52 2js9A15 ALA 24 H -0.17 0.35 0.05 -0.55 8.40 8.08 2js9A15 ALA 24 HA -0.23 0.04 0.35 -0.75 4.34 3.75 2js9A15 ALA 24 HB3 -0.18 0.06 0.05 -0.04 1.41 1.29 2js9A15 ASN 25 H -0.06 0.00 -0.81 -0.55 8.53 7.12 2js9A15 ASN 25 HA -0.03 0.16 0.50 -0.75 4.76 4.64 2js9A15 ASN 25 HB2 -0.03 -0.02 0.05 -0.04 2.88 2.84 2js9A15 ASN 25 HB3 -0.01 0.08 -0.08 -0.04 2.79 2.74 2js9A15 ASN 25 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 2js9A15 ASN 25 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.71 2js9A15 VAL 26 H -0.02 0.13 -0.03 -0.55 8.24 7.77 2js9A15 VAL 26 HA 0.01 0.11 0.51 -0.75 4.13 4.01 2js9A15 VAL 26 HB 0.01 0.03 0.03 -0.04 2.12 2.16 2js9A15 VAL 26 HG13 0.02 0.02 0.09 -0.04 0.97 1.06 2js9A15 VAL 26 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2js9A15 ILE 27 H -0.02 0.11 -0.79 -0.55 8.25 7.01 2js9A15 ILE 27 HA 0.06 0.24 0.65 -0.75 4.18 4.38 2js9A15 ILE 27 HB -0.07 -0.13 0.08 -0.04 1.89 1.72 2js9A15 ILE 27 HG12 0.10 0.30 -0.40 -0.04 1.49 1.44 2js9A15 ILE 27 HG13 0.00 0.07 -0.22 -0.04 1.21 1.02 2js9A15 ILE 27 HG23 0.09 -0.03 -0.16 -0.04 0.93 0.79 2js9A15 ILE 27 HD13 -0.18 -0.08 -0.32 -0.04 0.88 0.26 2js9A15 LYS 28 H -0.02 0.39 0.09 -0.55 8.42 8.32 2js9A15 LYS 28 HA 0.01 -0.06 0.33 -0.75 4.32 3.84 2js9A15 LYS 28 HB2 -0.06 -0.10 0.06 -0.04 1.87 1.72 2js9A15 LYS 28 HB3 -0.06 0.03 0.17 -0.04 1.79 1.89 2js9A15 LYS 28 HG2 -0.02 0.12 0.21 -0.04 1.46 1.73 2js9A15 LYS 28 HG3 0.01 0.03 -0.22 -0.04 1.46 1.24 2js9A15 LYS 28 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2js9A15 LYS 28 HD3 -0.04 0.23 -0.04 -0.04 1.68 1.79 2js9A15 LYS 28 HE2 -0.06 -0.07 -0.09 -0.04 2.99 2.74 2js9A15 LYS 28 HE3 -0.06 0.16 -0.04 -0.04 2.99 3.01 2js9A15 LYS 29 H 0.03 0.25 -0.60 -0.55 8.42 7.56 2js9A15 LYS 29 HA 0.08 0.03 0.44 -0.75 4.32 4.12 2js9A15 LYS 29 HB2 0.03 0.20 0.14 -0.04 1.87 2.20 2js9A15 LYS 29 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 2js9A15 LYS 29 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 2js9A15 LYS 29 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 2js9A15 LYS 29 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 2js9A15 LYS 29 HD3 0.01 0.11 0.04 -0.04 1.68 1.79 2js9A15 LYS 29 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.83 2js9A15 LYS 29 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2js9A15 ASP 30 H 0.07 0.18 -0.37 -0.55 8.40 7.72 2js9A15 ASP 30 HA 0.05 -0.03 0.35 -0.75 4.63 4.25 2js9A15 ASP 30 HB2 0.08 0.14 0.36 -0.04 2.71 3.24 2js9A15 ASP 30 HB3 0.07 -0.06 -0.01 -0.04 2.70 2.66 2js9A15 PHE 31 H 0.22 0.65 -0.32 -0.55 8.34 8.35 2js9A15 PHE 31 HA 0.02 0.04 0.18 -0.75 4.62 4.10 2js9A15 PHE 31 HB2 0.08 -0.04 -0.20 -0.04 3.15 2.96 2js9A15 PHE 31 HB3 0.08 0.33 0.03 -0.04 3.06 3.45 2js9A15 PHE 31 HD2 0.12 -0.02 -0.26 -0.04 7.28 7.08 2js9A15 PHE 31 HE2 0.09 -0.08 0.03 -0.04 7.38 7.37 2js9A15 PHE 31 HZ -0.07 0.00 -0.08 -0.04 7.32 7.14 2js9A15 ASP 32 H 0.41 0.48 -0.18 -0.55 8.40 8.56 2js9A15 ASP 32 HA 0.24 -0.12 0.34 -0.75 4.63 4.34 2js9A15 ASP 32 HB2 0.23 0.08 0.17 -0.04 2.71 3.14 2js9A15 ASP 32 HB3 0.11 0.14 0.04 -0.04 2.70 2.95 2js9A15 ALA 33 H 0.04 0.58 -0.52 -0.55 8.40 7.96 2js9A15 ALA 33 HA -0.02 -0.03 0.49 -0.75 4.34 4.02 2js9A15 ALA 33 HB3 -0.01 0.04 0.16 -0.04 1.41 1.56 2js9A15 GLU 34 H -0.12 0.49 0.04 -0.55 8.60 8.46 2js9A15 GLU 34 HA -0.16 0.07 0.55 -0.75 4.29 4.00 2js9A15 GLU 34 HB2 -0.10 0.00 0.05 -0.04 2.09 2.00 2js9A15 GLU 34 HB3 -0.19 0.04 0.06 -0.04 1.99 1.86 2js9A15 GLU 34 HG2 -0.11 0.02 0.03 -0.04 2.34 2.23 2js9A15 GLU 34 HG3 -0.23 -0.04 0.13 -0.04 2.34 2.16 2js9A15 CYS 35 H -0.24 0.19 -1.14 -0.55 8.50 6.76 2js9A15 CYS 35 HA -0.81 0.16 0.88 -0.75 4.58 4.05 2js9A15 CYS 35 HB2 -1.13 0.19 -0.29 -0.04 2.97 1.70 2js9A15 CYS 35 HB3 -0.15 0.01 0.08 -0.04 2.97 2.87 2js9A15 LYS 36 H -0.10 0.86 0.23 -0.55 8.42 8.86 2js9A15 LYS 36 HA 0.04 -0.02 0.45 -0.75 4.32 4.03 2js9A15 LYS 36 HB2 -0.01 0.25 0.28 -0.04 1.87 2.35 2js9A15 LYS 36 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2js9A15 LYS 36 HG2 0.07 -0.13 0.08 -0.04 1.46 1.44 2js9A15 LYS 36 HG3 0.06 0.05 0.11 -0.04 1.46 1.64 2js9A15 LYS 36 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 2js9A15 LYS 36 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 2js9A15 LYS 36 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 2js9A15 LYS 36 HE3 0.05 -0.06 0.04 -0.04 2.99 2.99 2js9A15 LYS 37 H -0.09 0.42 -0.02 -0.55 8.42 8.18 2js9A15 LYS 37 HA 0.00 0.10 0.50 -0.75 4.32 4.17 2js9A15 LYS 37 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 2js9A15 LYS 37 HB3 -0.06 0.06 0.15 -0.04 1.79 1.90 2js9A15 LYS 37 HG2 -0.08 0.05 -0.01 -0.04 1.46 1.38 2js9A15 LYS 37 HG3 -0.12 -0.04 -0.29 -0.04 1.46 0.97 2js9A15 LYS 37 HD2 -0.08 0.00 -0.19 -0.04 1.69 1.39 2js9A15 LYS 37 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2js9A15 LYS 37 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.89 2js9A15 LYS 37 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 2js9A15 LEU 38 H -0.22 -0.02 -1.16 -0.55 8.37 6.42 2js9A15 LEU 38 HA -0.17 0.18 0.69 -0.75 4.35 4.30 2js9A15 LEU 38 HB2 -0.38 0.15 -0.10 -0.04 1.64 1.27 2js9A15 LEU 38 HB3 -0.86 -0.04 0.10 -0.04 1.64 0.80 2js9A15 LEU 38 HG -0.51 -0.05 -0.21 -0.04 1.64 0.82 2js9A15 LEU 38 HD13 -0.16 -0.00 0.00 -0.04 0.93 0.72 2js9A15 LEU 38 HD23 -0.77 -0.01 -0.01 -0.04 0.89 0.06 2js9A15 PHE 39 H -0.34 1.09 0.14 -0.55 8.34 8.68 2js9A15 PHE 39 HA -0.10 0.16 0.53 -0.75 4.62 4.45 2js9A15 PHE 39 HB2 -0.07 0.03 -0.07 -0.04 3.15 3.01 2js9A15 PHE 39 HB3 -0.12 -0.14 0.08 -0.04 3.06 2.84 2js9A15 PHE 39 HD2 -0.08 0.03 -0.22 -0.04 7.28 6.97 2js9A15 PHE 39 HE2 -0.09 -0.01 -0.10 -0.04 7.38 7.14 2js9A15 PHE 39 HZ -0.11 -0.12 -0.12 -0.04 7.32 6.92 2js9A15 HIS 40 H 0.08 0.12 -0.76 -0.55 8.41 7.31 2js9A15 HIS 40 HA 0.01 -0.06 0.43 -0.75 4.63 4.26 2js9A15 HIS 40 HB2 -0.02 -0.02 0.13 -0.04 3.26 3.32 2js9A15 HIS 40 HB3 -0.03 -0.00 -0.00 -0.04 3.20 3.12 2js9A15 HIS 40 HD2 -0.02 0.06 -0.05 -0.04 6.97 6.92 2js9A15 HIS 40 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 2js9A15 THR 41 H -0.20 0.15 -0.65 -0.55 8.28 7.03 2js9A15 THR 41 HA -0.29 0.18 0.82 -0.75 4.39 4.35 2js9A15 THR 41 HB -0.23 -0.02 0.14 -0.04 4.32 4.17 2js9A15 THR 41 HG23 -0.97 -0.00 -0.13 -0.04 1.22 0.07 2js9A15 ILE 42 H -0.07 0.67 -0.24 -0.55 8.25 8.07 2js9A15 ILE 42 HA -0.14 0.22 0.93 -0.75 4.18 4.44 2js9A15 ILE 42 HB 0.03 -0.06 0.13 -0.04 1.89 1.94 2js9A15 ILE 42 HG12 -0.14 0.05 0.11 -0.04 1.49 1.47 2js9A15 ILE 42 HG13 -0.01 0.04 -0.14 -0.04 1.21 1.06 2js9A15 ILE 42 HG23 -0.50 -0.07 -0.14 -0.04 0.93 0.19 2js9A15 ILE 42 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.67 2js9A15 PRO 43 HA -0.09 0.08 0.56 -0.51 4.44 4.48 2js9A15 PRO 43 HB2 0.15 0.03 -0.00 -0.04 2.28 2.42 2js9A15 PRO 43 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 2js9A15 PRO 43 HG2 -0.25 0.02 0.10 -0.04 2.03 1.85 2js9A15 PRO 43 HG3 -0.07 0.08 0.09 -0.04 2.03 2.08 2js9A15 PRO 43 HD2 -0.37 0.09 0.20 -0.04 3.68 3.56 2js9A15 PRO 43 HD3 -0.16 0.23 0.23 -0.04 3.65 3.90 2js9A15 PHE 44 H 0.03 0.20 0.20 -0.55 8.34 8.23 2js9A15 PHE 44 HA -0.02 -0.01 0.30 -0.75 4.62 4.14 2js9A15 PHE 44 HB2 -0.04 -0.00 0.13 -0.04 3.15 3.19 2js9A15 PHE 44 HB3 -0.04 0.00 -0.04 -0.04 3.06 2.95 2js9A15 PHE 44 HD2 -0.05 -0.10 -0.19 -0.04 7.28 6.89 2js9A15 PHE 44 HE2 -0.07 -0.03 -0.04 -0.04 7.38 7.20 2js9A15 PHE 44 HZ -0.07 -0.11 -0.02 -0.04 7.32 7.08 2js9A15 GLY 45 H -0.27 0.18 -1.15 -0.55 8.43 6.65 2js9A15 GLY 45 HA2 -0.42 0.14 0.32 -0.51 4.01 3.54 2js9A15 GLY 45 HA3 -0.22 0.10 0.15 -0.51 4.01 3.52 2js9A15 THR 46 H 0.06 0.30 -0.06 -0.55 8.28 8.04 2js9A15 THR 46 HA 0.18 0.05 0.27 -0.75 4.39 4.14 2js9A15 THR 46 HB 0.09 0.04 0.00 -0.04 4.32 4.41 2js9A15 THR 46 HG23 0.10 0.05 0.00 -0.04 1.22 1.33 2js9A15 ARG 47 H 0.07 0.09 -0.37 -0.55 8.46 7.70 2js9A15 ARG 47 HA 0.07 0.03 0.28 -0.75 4.34 3.97 2js9A15 ARG 47 HB2 0.05 -0.02 0.04 -0.04 1.90 1.92 2js9A15 ARG 47 HB3 0.09 0.12 -0.06 -0.04 1.80 1.91 2js9A15 ARG 47 HG2 -0.06 -0.01 -0.03 -0.04 1.67 1.52 2js9A15 ARG 47 HG3 -0.02 -0.00 0.00 -0.04 1.67 1.60 2js9A15 ARG 47 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2js9A15 ARG 47 HD3 -0.11 0.05 -0.16 -0.04 3.22 2.96 2js9A15 GLU 48 H 0.12 0.39 -0.65 -0.55 8.60 7.91 2js9A15 GLU 48 HA 0.19 0.03 0.44 -0.75 4.29 4.20 2js9A15 GLU 48 HB2 0.08 0.28 0.28 -0.04 2.09 2.68 2js9A15 GLU 48 HB3 0.10 -0.11 -0.05 -0.04 1.99 1.88 2js9A15 GLU 48 HG2 0.24 0.03 0.05 -0.04 2.34 2.62 2js9A15 GLU 48 HG3 0.20 0.00 0.04 -0.04 2.34 2.54 2js9A15 CYS 49 H 0.22 0.50 -0.13 -0.55 8.50 8.54 2js9A15 CYS 49 HA 0.55 -0.02 0.36 -0.75 4.58 4.73 2js9A15 CYS 49 HB2 0.25 0.15 0.23 -0.04 2.97 3.56 2js9A15 CYS 49 HB3 0.48 -0.06 0.02 -0.04 2.97 3.37 2js9A15 ASP 50 H 0.19 0.42 -0.04 -0.55 8.40 8.42 2js9A15 ASP 50 HA 0.12 0.05 0.35 -0.75 4.63 4.39 2js9A15 ASP 50 HB2 0.15 0.13 -0.04 -0.04 2.71 2.90 2js9A15 ASP 50 HB3 0.10 0.01 0.06 -0.04 2.70 2.83 2js9A15 HIS 51 H 0.26 0.19 -0.97 -0.55 8.41 7.34 2js9A15 HIS 51 HA 0.05 0.08 0.57 -0.75 4.63 4.57 2js9A15 HIS 51 HB2 0.09 0.29 0.19 -0.04 3.26 3.80 2js9A15 HIS 51 HB3 0.10 -0.02 0.12 -0.04 3.20 3.35 2js9A15 HIS 51 HD2 0.04 -0.00 -0.10 -0.04 6.97 6.86 2js9A15 HIS 51 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 2js9A15 TYR 52 H 0.17 0.56 -0.49 -0.55 8.29 7.99 2js9A15 TYR 52 HA -0.07 0.02 1.00 -0.75 4.56 4.76 2js9A15 TYR 52 HB2 0.05 0.34 0.07 -0.04 3.06 3.48 2js9A15 TYR 52 HB3 -0.40 0.00 0.18 -0.04 2.98 2.71 2js9A15 TYR 52 HD2 -0.50 0.07 -0.09 -0.04 7.15 6.59 2js9A15 TYR 52 HE2 0.05 0.03 -0.41 -0.04 6.85 6.48 2js9A15 VAL 53 H -0.05 0.79 0.20 -0.55 8.24 8.64 2js9A15 VAL 53 HA -0.24 -0.02 0.53 -0.75 4.13 3.65 2js9A15 VAL 53 HB -0.06 -0.08 0.19 -0.04 2.12 2.12 2js9A15 VAL 53 HG13 -0.32 0.03 0.06 -0.04 0.97 0.71 2js9A15 VAL 53 HG23 0.05 0.01 0.08 -0.04 0.95 1.05 2js9A15 ASN 54 H -0.18 0.40 -0.22 -0.55 8.53 7.98 2js9A15 ASN 54 HA -0.08 0.03 0.36 -0.75 4.76 4.31 2js9A15 ASN 54 HB2 -0.04 0.30 -0.16 -0.04 2.88 2.94 2js9A15 ASN 54 HB3 -0.07 0.05 -0.20 -0.04 2.79 2.53 2js9A15 ASN 54 HD21 -0.02 0.08 0.09 -0.04 7.03 7.14 2js9A15 ASN 54 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 2js9A15 SER 55 H -0.16 0.07 -0.13 -0.55 8.46 7.70 2js9A15 SER 55 HA -0.14 0.25 0.98 -0.75 4.49 4.83 2js9A15 SER 55 HB2 -0.18 0.25 0.09 -0.04 3.95 4.07 2js9A15 SER 55 HB3 -0.15 0.03 0.04 -0.04 3.93 3.81 2js9A15 LYS 56 H -0.32 0.23 0.37 -0.55 8.42 8.15 2js9A15 LYS 56 HA -0.31 0.20 0.79 -0.75 4.32 4.25 2js9A15 LYS 56 HB2 -1.47 -0.00 0.26 -0.04 1.87 0.61 2js9A15 LYS 56 HB3 -1.19 -0.08 0.19 -0.04 1.79 0.68 2js9A15 LYS 56 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 2js9A15 LYS 56 HG3 -0.17 0.05 0.05 -0.04 1.46 1.35 2js9A15 LYS 56 HD2 -0.15 -0.23 -0.07 -0.04 1.69 1.21 2js9A15 LYS 56 HD3 0.07 0.15 0.20 -0.04 1.68 2.06 2js9A15 LYS 56 HE2 0.10 -0.02 0.03 -0.04 2.99 3.07 2js9A15 LYS 56 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2js9A15 VAL 57 H -0.28 -0.03 -0.27 -0.55 8.24 7.11 2js9A15 VAL 57 HA -0.20 0.10 0.79 -0.75 4.13 4.06 2js9A15 VAL 57 HB -0.20 -0.11 0.22 -0.04 2.12 1.98 2js9A15 VAL 57 HG13 -0.10 0.03 -0.23 -0.04 0.97 0.63 2js9A15 VAL 57 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.70 2js9A15 ASP 58 H -0.14 0.07 -0.25 -0.55 8.40 7.54 2js9A15 ASP 58 HA -0.06 0.03 0.26 -0.75 4.63 4.10 2js9A15 ASP 58 HB2 -0.10 0.12 0.05 -0.04 2.71 2.74 2js9A15 ASP 58 HB3 -0.08 0.06 -0.11 -0.04 2.70 2.53 2js9A15 PRO 59 HA -0.31 0.16 0.44 -0.51 4.44 4.22 2js9A15 PRO 59 HB2 -0.28 0.04 -0.05 -0.04 2.28 1.95 2js9A15 PRO 59 HB3 -0.28 0.08 0.04 -0.04 2.02 1.83 2js9A15 PRO 59 HG2 -0.21 -0.10 0.07 -0.04 2.03 1.75 2js9A15 PRO 59 HG3 -0.17 0.26 0.18 -0.04 2.03 2.26 2js9A15 PRO 59 HD2 -0.19 -0.32 -1.00 -0.04 3.68 2.13 2js9A15 PRO 59 HD3 -0.14 0.23 -0.04 -0.04 3.65 3.65 2js9A15 ILE 60 H -0.14 0.28 -0.31 -0.55 8.25 7.52 2js9A15 ILE 60 HA 0.03 -0.03 0.34 -0.75 4.18 3.76 2js9A15 ILE 60 HB -0.10 0.17 0.38 -0.04 1.89 2.29 2js9A15 ILE 60 HG12 -0.00 -0.21 0.10 -0.04 1.49 1.33 2js9A15 ILE 60 HG13 -0.16 0.11 0.20 -0.04 1.21 1.32 2js9A15 ILE 60 HG23 0.08 -0.04 -0.07 -0.04 0.93 0.85 2js9A15 ILE 60 HD13 -0.06 -0.01 0.13 -0.04 0.88 0.90 2js9A15 ILE 61 H 0.02 0.75 -0.10 -0.55 8.25 8.36 2js9A15 ILE 61 HA 0.29 -0.07 0.35 -0.75 4.18 3.99 2js9A15 ILE 61 HB -0.01 0.17 -0.06 -0.04 1.89 1.95 2js9A15 ILE 61 HG12 0.10 -0.11 -0.02 -0.04 1.49 1.42 2js9A15 ILE 61 HG13 -0.05 0.16 -0.00 -0.04 1.21 1.28 2js9A15 ILE 61 HG23 -0.19 -0.02 -0.04 -0.04 0.93 0.64 2js9A15 ILE 61 HD13 -0.24 -0.02 -0.03 -0.04 0.88 0.55 2js9A15 HIS 62 H 0.17 0.18 -1.07 -0.55 8.41 7.15 2js9A15 HIS 62 HA 0.02 -0.00 0.41 -0.75 4.63 4.31 2js9A15 HIS 62 HB2 -0.00 -0.09 0.14 -0.04 3.26 3.27 2js9A15 HIS 62 HB3 -0.01 0.07 0.43 -0.04 3.20 3.64 2js9A15 HIS 62 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2js9A15 HIS 62 HE1 -0.00 -0.05 -0.12 -0.04 7.75 7.54 2js9A15 GLU 63 H 0.29 0.61 -0.22 -0.55 8.60 8.74 2js9A15 GLU 63 HA -0.16 0.11 0.63 -0.75 4.29 4.12 2js9A15 GLU 63 HB2 0.19 0.15 0.19 -0.04 2.09 2.59 2js9A15 GLU 63 HB3 0.06 -0.07 -0.06 -0.04 1.99 1.88 2js9A15 GLU 63 HG2 0.22 0.07 -0.05 -0.04 2.34 2.54 2js9A15 GLU 63 HG3 0.13 -0.02 -0.01 -0.04 2.34 2.40 2js9A15 LEU 64 H 0.09 0.33 0.03 -0.55 8.37 8.28 2js9A15 LEU 64 HA -0.06 0.31 0.27 -0.75 4.35 4.12 2js9A15 LEU 64 HB2 0.10 0.02 0.05 -0.04 1.64 1.76 2js9A15 LEU 64 HB3 -0.44 0.03 -0.00 -0.04 1.64 1.18 2js9A15 LEU 64 HG 0.05 0.02 -0.03 -0.04 1.64 1.64 2js9A15 LEU 64 HD13 0.09 -0.05 -0.01 -0.04 0.93 0.91 2js9A15 LEU 64 HD23 -0.07 0.03 -0.20 -0.04 0.89 0.60 2js9A15 GLU 65 H 0.12 0.40 -0.55 -0.55 8.60 8.03 2js9A15 GLU 65 HA 0.10 0.03 0.40 -0.75 4.29 4.06 2js9A15 GLU 65 HB2 0.08 0.15 0.10 -0.04 2.09 2.38 2js9A15 GLU 65 HB3 0.04 -0.02 -0.06 -0.04 1.99 1.91 2js9A15 GLU 65 HG2 0.26 -0.06 -0.03 -0.04 2.34 2.47 2js9A15 GLU 65 HG3 0.15 0.01 -0.03 -0.04 2.34 2.42 2js9A15 GLY 66 H -0.04 0.19 -0.34 -0.55 8.43 7.69 2js9A15 GLY 66 HA2 -0.05 0.02 0.47 -0.51 4.01 3.94 2js9A15 GLY 66 HA3 -0.09 -0.03 0.38 -0.51 4.01 3.76 2js9A15 GLY 67 H -0.04 0.48 -0.07 -0.55 8.43 8.25 2js9A15 GLY 67 HA2 -0.03 0.08 0.22 -0.51 4.01 3.76 2js9A15 GLY 67 HA3 -0.03 0.09 0.66 -0.51 4.01 4.22 2js9A15 THR 68 H -0.03 0.16 0.05 -0.55 8.28 7.91 2js9A15 THR 68 HA -0.01 0.02 0.35 -0.75 4.39 4.00 2js9A15 THR 68 HB -0.01 -0.06 -0.15 -0.04 4.32 4.06 2js9A15 THR 68 HG23 0.02 0.05 -0.19 -0.04 1.22 1.06 2js9A15 ALA 69 H -0.01 0.04 0.15 -0.55 8.40 8.04 2js9A15 ALA 69 HA -0.03 0.30 0.56 -0.75 4.34 4.42 2js9A15 ALA 69 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2js9A15 PRO 70 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2js9A15 PRO 70 HB2 0.02 0.03 0.15 -0.04 2.28 2.44 2js9A15 PRO 70 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.98 2js9A15 PRO 70 HG2 -0.01 0.07 0.03 -0.04 2.03 2.08 2js9A15 PRO 70 HG3 -0.05 0.10 0.03 -0.04 2.03 2.07 2js9A15 PRO 70 HD2 -0.02 0.11 0.10 -0.04 3.68 3.83 2js9A15 PRO 70 HD3 -0.05 0.26 0.20 -0.04 3.65 4.02 2js9A15 LYS 71 H 0.02 0.51 -0.27 -0.55 8.42 8.12 2js9A15 LYS 71 HA 0.04 0.10 0.44 -0.75 4.32 4.16 2js9A15 LYS 71 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 2js9A15 LYS 71 HB3 0.02 0.22 -0.03 -0.04 1.79 1.96 2js9A15 LYS 71 HG2 0.01 -0.28 -0.23 -0.04 1.46 0.91 2js9A15 LYS 71 HG3 0.01 0.07 -0.13 -0.04 1.46 1.37 2js9A15 LYS 71 HD2 0.01 0.09 -0.44 -0.04 1.69 1.31 2js9A15 LYS 71 HD3 0.00 0.01 -0.15 -0.04 1.68 1.50 2js9A15 LYS 71 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 2js9A15 LYS 71 HE3 0.01 0.05 -0.08 -0.04 2.99 2.93 2js9A15 ASP 72 H 0.02 0.18 0.04 -0.55 8.40 8.10 2js9A15 ASP 72 HA 0.03 0.15 0.54 -0.75 4.63 4.60 2js9A15 ASP 72 HB2 0.01 0.01 0.12 -0.04 2.71 2.82 2js9A15 ASP 72 HB3 0.02 0.01 0.06 -0.04 2.70 2.74 2js9A15 VAL 73 H 0.04 -0.05 -0.49 -0.55 8.24 7.18 2js9A15 VAL 73 HA 0.06 0.17 0.40 -0.75 4.13 4.01 2js9A15 VAL 73 HB 0.06 -0.11 0.10 -0.04 2.12 2.13 2js9A15 VAL 73 HG13 0.08 0.03 0.02 -0.04 0.97 1.06 2js9A15 VAL 73 HG23 0.04 0.12 -0.05 -0.04 0.95 1.02 2js9A15 CYS 74 H 0.06 0.14 -0.02 -0.55 8.50 8.13 2js9A15 CYS 74 HA 0.04 0.12 0.28 -0.75 4.58 4.26 2js9A15 CYS 74 HB2 0.09 -0.02 -0.37 -0.04 2.97 2.63 2js9A15 CYS 74 HB3 0.10 0.07 0.03 -0.04 2.97 3.13 2js9A15 THR 75 H 0.05 0.09 -0.71 -0.55 8.28 7.15 2js9A15 THR 75 HA 0.04 0.36 0.37 -0.75 4.39 4.40 2js9A15 THR 75 HB 0.03 0.01 0.06 -0.04 4.32 4.38 2js9A15 THR 75 HG23 0.02 0.02 -0.02 -0.04 1.22 1.21 2js9A15 LYS 76 H 0.03 0.32 0.10 -0.55 8.42 8.32 2js9A15 LYS 76 HA 0.02 0.04 0.44 -0.75 4.32 4.07 2js9A15 LYS 76 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 2js9A15 LYS 76 HB3 0.03 -0.04 0.20 -0.04 1.79 1.94 2js9A15 LYS 76 HG2 0.04 0.26 0.20 -0.04 1.46 1.92 2js9A15 LYS 76 HG3 0.06 0.06 -0.23 -0.04 1.46 1.31 2js9A15 LYS 76 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 2js9A15 LYS 76 HD3 0.06 -0.05 -0.02 -0.04 1.68 1.62 2js9A15 LYS 76 HE2 0.08 -0.01 -0.08 -0.04 2.99 2.94 2js9A15 LYS 76 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 2js9A15 LEU 77 H 0.04 0.37 -0.95 -0.55 8.37 7.27 2js9A15 LEU 77 HA 0.01 0.07 0.46 -0.75 4.35 4.13 2js9A15 LEU 77 HB2 0.03 -0.03 -0.24 -0.04 1.64 1.35 2js9A15 LEU 77 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.54 2js9A15 LEU 77 HG -0.01 -0.15 -0.28 -0.04 1.64 1.16 2js9A15 LEU 77 HD13 -0.25 0.01 -0.06 -0.04 0.93 0.60 2js9A15 LEU 77 HD23 0.19 0.04 -0.17 -0.04 0.89 0.92 2js9A15 ASN 78 H 0.02 0.70 -0.35 -0.55 8.53 8.36 2js9A15 ASN 78 HA 0.02 0.04 0.32 -0.75 4.76 4.39 2js9A15 ASN 78 HB2 0.00 0.15 0.16 -0.04 2.88 3.15 2js9A15 ASN 78 HB3 0.01 -0.09 0.15 -0.04 2.79 2.82 2js9A15 ASN 78 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 2js9A15 ASN 78 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.62 2js9A15 GLU 79 H 0.03 0.62 -0.47 -0.55 8.60 8.24 2js9A15 GLU 79 HA 0.06 0.18 0.65 -0.75 4.29 4.43 2js9A15 GLU 79 HB2 0.02 0.07 0.03 -0.04 2.09 2.17 2js9A15 GLU 79 HB3 0.09 -0.19 -0.05 -0.04 1.99 1.80 2js9A15 GLU 79 HG2 0.04 0.13 0.01 -0.04 2.34 2.48 2js9A15 GLU 79 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.28 2js9A15 CYS 80 H 0.05 0.51 -0.51 -0.55 8.50 7.99 2js9A15 CYS 80 HA 0.06 -0.16 0.86 -0.75 4.58 4.59 2js9A15 CYS 80 HB2 0.06 -0.20 -0.24 -0.04 2.97 2.55 2js9A15 CYS 80 HB3 0.05 0.12 -0.13 -0.04 2.97 2.97 2js9A15 PRO 81 HA 0.05 -0.00 0.20 -0.51 4.44 4.17 2js9A15 PRO 81 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 2js9A15 PRO 81 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2js9A15 PRO 81 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 2js9A15 PRO 81 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2js9A15 PRO 81 HD2 0.02 0.14 0.10 -0.04 3.68 3.91 2js9A15 PRO 81 HD3 0.03 0.10 0.20 -0.04 3.65 3.94