============================================================================= 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 2.507 9.586 3.513 -99.200 -91.000 PHE 31 1.000 -2.996 -1.031 -1.479 -99.200 -91.000 PHE 39 1.000 -3.227 -4.962 -7.273 -99.200 -91.000 HIS 40 0.900 -11.763 -6.791 -12.575 -99.200 -91.000 PHE 44 1.000 -3.828 -14.282 -4.801 -99.200 -91.000 HIS 51 0.900 -7.305 -9.980 5.522 -99.200 -91.000 TYR 52 0.840 -0.110 -3.385 1.319 -99.200 -91.000 HIS 62 0.900 8.131 2.577 9.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js9A12 ARG 1 H -0.04 0.00 -0.03 -0.55 8.46 7.84 2js9A12 ARG 1 HA -0.02 -0.18 0.23 -0.75 4.34 3.61 2js9A12 ARG 1 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 2js9A12 ARG 1 HB3 -0.01 0.05 0.20 -0.04 1.80 2.01 2js9A12 ARG 1 HG2 0.01 0.12 0.01 -0.04 1.67 1.77 2js9A12 ARG 1 HG3 0.01 -0.13 0.04 -0.04 1.67 1.55 2js9A12 ARG 1 HD2 0.03 -0.02 0.03 -0.04 3.22 3.21 2js9A12 ARG 1 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2js9A12 SER 2 H -0.01 0.07 0.16 -0.55 8.46 8.12 2js9A12 SER 2 HA 0.00 0.19 0.41 -0.75 4.49 4.34 2js9A12 SER 2 HB2 -0.00 0.40 0.14 -0.04 3.95 4.44 2js9A12 SER 2 HB3 -0.00 -0.07 -0.11 -0.04 3.93 3.70 2js9A12 ALA 3 H 0.01 0.23 0.08 -0.55 8.40 8.18 2js9A12 ALA 3 HA 0.02 0.08 0.40 -0.75 4.34 4.09 2js9A12 ALA 3 HB3 0.03 0.10 0.09 -0.04 1.41 1.59 2js9A12 LEU 4 H 0.01 0.80 0.10 -0.55 8.37 8.74 2js9A12 LEU 4 HA -0.00 0.15 0.49 -0.75 4.35 4.24 2js9A12 LEU 4 HB2 -0.05 0.01 0.18 -0.04 1.64 1.74 2js9A12 LEU 4 HB3 -0.25 0.04 -0.03 -0.04 1.64 1.36 2js9A12 LEU 4 HG -0.15 0.03 0.00 -0.04 1.64 1.48 2js9A12 LEU 4 HD13 0.06 0.01 -0.05 -0.04 0.93 0.91 2js9A12 LEU 4 HD23 0.07 -0.00 0.07 -0.04 0.89 0.99 2js9A12 SER 5 H -0.07 0.13 -0.09 -0.55 8.46 7.89 2js9A12 SER 5 HA -0.22 0.10 0.25 -0.75 4.49 3.86 2js9A12 SER 5 HB2 -0.03 -0.13 0.02 -0.04 3.95 3.77 2js9A12 SER 5 HB3 0.00 0.12 -0.08 -0.04 3.93 3.93 2js9A12 CYS 6 H 0.01 0.06 -0.37 -0.55 8.50 7.65 2js9A12 CYS 6 HA 0.05 0.00 0.17 -0.75 4.58 4.05 2js9A12 CYS 6 HB2 0.03 -0.28 0.07 -0.04 2.97 2.74 2js9A12 CYS 6 HB3 0.03 0.13 -0.01 -0.04 2.97 3.09 2js9A12 GLN 7 H 0.03 0.27 -0.34 -0.55 8.47 7.88 2js9A12 GLN 7 HA 0.08 -0.01 0.38 -0.75 4.36 4.05 2js9A12 GLN 7 HB2 0.08 0.16 0.32 -0.04 2.15 2.67 2js9A12 GLN 7 HB3 0.17 -0.04 -0.03 -0.04 2.02 2.08 2js9A12 GLN 7 HG2 0.06 -0.07 0.06 -0.04 2.40 2.41 2js9A12 GLN 7 HG3 0.07 0.10 0.08 -0.04 2.39 2.60 2js9A12 GLN 7 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 2js9A12 GLN 7 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 2js9A12 MET 8 H -0.01 1.06 -0.04 -0.55 8.47 8.93 2js9A12 MET 8 HA 0.29 -0.01 0.31 -0.75 4.52 4.36 2js9A12 MET 8 HB2 -0.50 0.18 0.09 -0.04 2.15 1.88 2js9A12 MET 8 HB3 -0.70 -0.08 -0.06 -0.04 2.03 1.16 2js9A12 MET 8 HG2 -0.24 -0.01 -0.10 -0.04 2.63 2.24 2js9A12 MET 8 HG3 -0.28 -0.03 -0.63 -0.04 2.56 1.59 2js9A12 MET 8 HE3 -0.42 -0.01 -0.15 -0.04 2.10 1.48 2js9A12 CYS 9 H 0.14 0.75 -0.27 -0.55 8.50 8.57 2js9A12 CYS 9 HA 0.32 -0.04 0.46 -0.75 4.58 4.57 2js9A12 CYS 9 HB2 0.19 -0.04 0.10 -0.04 2.97 3.17 2js9A12 CYS 9 HB3 0.13 0.32 0.17 -0.04 2.97 3.55 2js9A12 GLU 10 H 0.15 0.61 -0.23 -0.55 8.60 8.58 2js9A12 GLU 10 HA 0.11 -0.03 0.57 -0.75 4.29 4.19 2js9A12 GLU 10 HB2 0.09 0.11 0.23 -0.04 2.09 2.48 2js9A12 GLU 10 HB3 0.08 -0.02 0.07 -0.04 1.99 2.08 2js9A12 GLU 10 HG2 0.06 -0.06 0.10 -0.04 2.34 2.40 2js9A12 GLU 10 HG3 0.06 -0.00 0.03 -0.04 2.34 2.39 2js9A12 LEU 11 H 0.29 0.46 -0.60 -0.55 8.37 7.97 2js9A12 LEU 11 HA 0.13 0.15 0.73 -0.75 4.35 4.60 2js9A12 LEU 11 HB2 0.04 -0.00 -0.01 -0.04 1.64 1.62 2js9A12 LEU 11 HB3 0.41 0.19 0.22 -0.04 1.64 2.42 2js9A12 LEU 11 HG 0.03 -0.09 -0.13 -0.04 1.64 1.41 2js9A12 LEU 11 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.88 2js9A12 LEU 11 HD23 -1.32 0.08 0.04 -0.04 0.89 -0.36 2js9A12 VAL 12 H 0.48 0.50 0.12 -0.55 8.24 8.78 2js9A12 VAL 12 HA 0.29 0.09 0.41 -0.75 4.13 4.17 2js9A12 VAL 12 HB 0.04 -0.06 0.05 -0.04 2.12 2.10 2js9A12 VAL 12 HG13 -0.03 0.07 -0.01 -0.04 0.97 0.96 2js9A12 VAL 12 HG23 0.13 0.05 0.11 -0.04 0.95 1.20 2js9A12 VAL 13 H 0.19 0.54 -0.05 -0.55 8.24 8.37 2js9A12 VAL 13 HA 0.19 -0.00 0.48 -0.75 4.13 4.05 2js9A12 VAL 13 HB 0.06 -0.02 0.06 -0.04 2.12 2.18 2js9A12 VAL 13 HG13 0.12 0.04 0.10 -0.04 0.97 1.19 2js9A12 VAL 13 HG23 0.10 0.10 0.19 -0.04 0.95 1.30 2js9A12 LYS 14 H 0.12 0.27 -0.30 -0.55 8.42 7.96 2js9A12 LYS 14 HA 0.05 -0.00 0.28 -0.75 4.32 3.89 2js9A12 LYS 14 HB2 0.06 0.06 0.19 -0.04 1.87 2.15 2js9A12 LYS 14 HB3 0.08 0.07 0.14 -0.04 1.79 2.05 2js9A12 LYS 14 HG2 0.04 0.01 -0.10 -0.04 1.46 1.37 2js9A12 LYS 14 HG3 0.04 -0.04 0.07 -0.04 1.46 1.49 2js9A12 LYS 14 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2js9A12 LYS 14 HD3 0.03 0.02 0.05 -0.04 1.68 1.75 2js9A12 LYS 14 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2js9A12 LYS 14 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2js9A12 LYS 15 H 0.15 0.15 -0.99 -0.55 8.42 7.18 2js9A12 LYS 15 HA 0.09 0.15 0.46 -0.75 4.32 4.27 2js9A12 LYS 15 HB2 0.18 0.03 0.13 -0.04 1.87 2.17 2js9A12 LYS 15 HB3 0.12 -0.08 0.05 -0.04 1.79 1.85 2js9A12 LYS 15 HG2 0.12 0.12 -0.02 -0.04 1.46 1.64 2js9A12 LYS 15 HG3 0.15 -0.15 -0.15 -0.04 1.46 1.28 2js9A12 LYS 15 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 2js9A12 LYS 15 HD3 0.07 0.07 -0.08 -0.04 1.68 1.70 2js9A12 LYS 15 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.91 2js9A12 LYS 15 HE3 0.05 -0.02 -0.23 -0.04 2.99 2.75 2js9A12 TYR 16 H 0.23 0.41 -0.06 -0.55 8.29 8.32 2js9A12 TYR 16 HA 0.03 -0.06 0.49 -0.75 4.56 4.27 2js9A12 TYR 16 HB2 0.04 0.00 0.12 -0.04 3.06 3.18 2js9A12 TYR 16 HB3 0.04 -0.10 0.35 -0.04 2.98 3.23 2js9A12 TYR 16 HD2 0.03 -0.07 -0.05 -0.04 7.15 7.02 2js9A12 TYR 16 HE2 0.02 0.04 -0.03 -0.04 6.85 6.84 2js9A12 GLU 17 H 0.00 0.32 0.18 -0.55 8.60 8.56 2js9A12 GLU 17 HA -0.30 0.01 0.34 -0.75 4.29 3.59 2js9A12 GLU 17 HB2 -0.03 0.04 -0.10 -0.04 2.09 1.96 2js9A12 GLU 17 HB3 -0.07 0.03 -0.05 -0.04 1.99 1.86 2js9A12 GLU 17 HG2 -0.21 -0.09 0.07 -0.04 2.34 2.06 2js9A12 GLU 17 HG3 -0.08 -0.05 0.01 -0.04 2.34 2.17 2js9A12 GLY 18 H 0.05 0.23 -0.88 -0.55 8.43 7.28 2js9A12 GLY 18 HA2 0.02 0.11 0.77 -0.51 4.01 4.40 2js9A12 GLY 18 HA3 0.03 0.05 0.29 -0.51 4.01 3.86 2js9A12 SER 19 H 0.09 0.54 -0.28 -0.55 8.46 8.28 2js9A12 SER 19 HA 0.08 0.23 0.78 -0.75 4.49 4.82 2js9A12 SER 19 HB2 0.19 0.18 0.46 -0.04 3.95 4.74 2js9A12 SER 19 HB3 0.15 -0.36 0.28 -0.04 3.93 3.96 2js9A12 ALA 20 H 0.08 0.17 0.11 -0.55 8.40 8.21 2js9A12 ALA 20 HA 0.04 0.04 0.32 -0.75 4.34 3.98 2js9A12 ALA 20 HB3 0.03 0.12 0.08 -0.04 1.41 1.60 2js9A12 ASP 21 H 0.06 -0.09 -0.55 -0.55 8.40 7.27 2js9A12 ASP 21 HA 0.03 0.27 0.80 -0.75 4.63 4.97 2js9A12 ASP 21 HB2 0.02 -0.00 0.00 -0.04 2.71 2.69 2js9A12 ASP 21 HB3 0.03 0.12 -0.09 -0.04 2.70 2.72 2js9A12 LYS 22 H 0.09 -0.10 0.00 -0.55 8.42 7.85 2js9A12 LYS 22 HA 0.13 -0.01 0.31 -0.75 4.32 3.99 2js9A12 LYS 22 HB2 0.04 0.17 -0.04 -0.04 1.87 2.01 2js9A12 LYS 22 HB3 0.08 0.01 0.08 -0.04 1.79 1.92 2js9A12 LYS 22 HG2 0.07 -0.09 -0.33 -0.04 1.46 1.07 2js9A12 LYS 22 HG3 0.06 0.07 -0.11 -0.04 1.46 1.44 2js9A12 LYS 22 HD2 0.25 -0.04 0.01 -0.04 1.69 1.87 2js9A12 LYS 22 HD3 0.11 -0.03 -0.00 -0.04 1.68 1.72 2js9A12 LYS 22 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 2js9A12 LYS 22 HE3 0.08 0.01 -0.03 -0.04 2.99 3.01 2js9A12 ASP 23 H -0.02 0.13 -0.12 -0.55 8.40 7.84 2js9A12 ASP 23 HA -0.06 0.19 0.67 -0.75 4.63 4.68 2js9A12 ASP 23 HB2 -0.00 0.25 -0.37 -0.04 2.71 2.54 2js9A12 ASP 23 HB3 -0.02 -0.32 0.10 -0.04 2.70 2.42 2js9A12 ALA 24 H -0.14 0.34 0.09 -0.55 8.40 8.15 2js9A12 ALA 24 HA -0.21 0.07 0.43 -0.75 4.34 3.88 2js9A12 ALA 24 HB3 -0.17 0.06 0.06 -0.04 1.41 1.32 2js9A12 ASN 25 H -0.06 0.03 -0.63 -0.55 8.53 7.32 2js9A12 ASN 25 HA -0.04 0.17 0.55 -0.75 4.76 4.69 2js9A12 ASN 25 HB2 -0.03 -0.01 0.05 -0.04 2.88 2.85 2js9A12 ASN 25 HB3 -0.02 0.08 -0.08 -0.04 2.79 2.74 2js9A12 ASN 25 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 2js9A12 ASN 25 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.72 2js9A12 VAL 26 H -0.02 0.14 -0.11 -0.55 8.24 7.69 2js9A12 VAL 26 HA 0.02 0.15 0.56 -0.75 4.13 4.11 2js9A12 VAL 26 HB 0.01 0.04 0.02 -0.04 2.12 2.15 2js9A12 VAL 26 HG13 0.02 0.02 0.07 -0.04 0.97 1.05 2js9A12 VAL 26 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 2js9A12 ILE 27 H -0.02 0.08 -0.52 -0.55 8.25 7.24 2js9A12 ILE 27 HA 0.07 0.24 0.66 -0.75 4.18 4.40 2js9A12 ILE 27 HB -0.08 -0.13 0.15 -0.04 1.89 1.78 2js9A12 ILE 27 HG12 0.10 0.24 -0.31 -0.04 1.49 1.47 2js9A12 ILE 27 HG13 0.00 0.09 -0.10 -0.04 1.21 1.16 2js9A12 ILE 27 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.82 2js9A12 ILE 27 HD13 -0.20 -0.07 -0.20 -0.04 0.88 0.36 2js9A12 LYS 28 H -0.03 0.44 0.05 -0.55 8.42 8.32 2js9A12 LYS 28 HA -0.02 -0.04 0.38 -0.75 4.32 3.89 2js9A12 LYS 28 HB2 -0.12 -0.09 0.11 -0.04 1.87 1.72 2js9A12 LYS 28 HB3 -0.09 0.07 0.20 -0.04 1.79 1.93 2js9A12 LYS 28 HG2 -0.03 0.05 0.23 -0.04 1.46 1.66 2js9A12 LYS 28 HG3 -0.01 0.06 -0.21 -0.04 1.46 1.26 2js9A12 LYS 28 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 2js9A12 LYS 28 HD3 -0.08 0.29 0.02 -0.04 1.68 1.87 2js9A12 LYS 28 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.77 2js9A12 LYS 28 HE3 -0.10 -0.09 -0.04 -0.04 2.99 2.73 2js9A12 LYS 29 H 0.03 0.24 -0.50 -0.55 8.42 7.63 2js9A12 LYS 29 HA 0.08 0.08 0.44 -0.75 4.32 4.17 2js9A12 LYS 29 HB2 0.03 0.23 0.15 -0.04 1.87 2.24 2js9A12 LYS 29 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 2js9A12 LYS 29 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 2js9A12 LYS 29 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 2js9A12 LYS 29 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2js9A12 LYS 29 HD3 0.00 0.13 0.10 -0.04 1.68 1.87 2js9A12 LYS 29 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 2js9A12 LYS 29 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2js9A12 ASP 30 H 0.08 0.14 -0.54 -0.55 8.40 7.53 2js9A12 ASP 30 HA 0.07 -0.00 0.39 -0.75 4.63 4.33 2js9A12 ASP 30 HB2 0.09 0.17 0.42 -0.04 2.71 3.34 2js9A12 ASP 30 HB3 0.11 -0.05 0.02 -0.04 2.70 2.73 2js9A12 PHE 31 H 0.25 0.71 -0.18 -0.55 8.34 8.57 2js9A12 PHE 31 HA 0.10 -0.00 0.26 -0.75 4.62 4.23 2js9A12 PHE 31 HB2 0.12 -0.05 -0.14 -0.04 3.15 3.04 2js9A12 PHE 31 HB3 0.10 0.28 0.10 -0.04 3.06 3.50 2js9A12 PHE 31 HD2 0.19 0.02 -0.32 -0.04 7.28 7.13 2js9A12 PHE 31 HE2 0.14 -0.03 0.04 -0.04 7.38 7.49 2js9A12 PHE 31 HZ -0.26 -0.02 -0.10 -0.04 7.32 6.91 2js9A12 ASP 32 H 0.35 0.40 -0.40 -0.55 8.40 8.20 2js9A12 ASP 32 HA 0.33 -0.07 0.37 -0.75 4.63 4.51 2js9A12 ASP 32 HB2 0.23 0.04 0.11 -0.04 2.71 3.04 2js9A12 ASP 32 HB3 0.15 0.27 0.16 -0.04 2.70 3.23 2js9A12 ALA 33 H 0.11 0.46 -0.27 -0.55 8.40 8.15 2js9A12 ALA 33 HA 0.04 0.00 0.37 -0.75 4.34 4.01 2js9A12 ALA 33 HB3 0.04 0.03 0.17 -0.04 1.41 1.61 2js9A12 GLU 34 H -0.00 0.40 0.03 -0.55 8.60 8.48 2js9A12 GLU 34 HA -0.05 0.01 0.40 -0.75 4.29 3.90 2js9A12 GLU 34 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 2js9A12 GLU 34 HB3 -0.09 0.05 0.11 -0.04 1.99 2.02 2js9A12 GLU 34 HG2 -0.10 0.04 -0.03 -0.04 2.34 2.20 2js9A12 GLU 34 HG3 -0.19 -0.00 -0.29 -0.04 2.34 1.82 2js9A12 CYS 35 H -0.16 0.64 -0.12 -0.55 8.50 8.31 2js9A12 CYS 35 HA 0.15 -0.08 0.22 -0.75 4.58 4.11 2js9A12 CYS 35 HB2 -0.88 0.03 0.03 -0.04 2.97 2.12 2js9A12 CYS 35 HB3 0.00 0.02 0.12 -0.04 2.97 3.07 2js9A12 LYS 36 H 0.07 0.71 -0.28 -0.55 8.42 8.36 2js9A12 LYS 36 HA 0.11 -0.09 0.25 -0.75 4.32 3.84 2js9A12 LYS 36 HB2 0.05 0.37 0.24 -0.04 1.87 2.49 2js9A12 LYS 36 HB3 0.05 -0.08 0.00 -0.04 1.79 1.72 2js9A12 LYS 36 HG2 0.10 -0.08 0.09 -0.04 1.46 1.53 2js9A12 LYS 36 HG3 0.07 -0.02 0.03 -0.04 1.46 1.50 2js9A12 LYS 36 HD2 0.07 -0.02 0.06 -0.04 1.69 1.76 2js9A12 LYS 36 HD3 0.07 -0.04 0.03 -0.04 1.68 1.71 2js9A12 LYS 36 HE2 0.04 0.03 -0.00 -0.04 2.99 3.01 2js9A12 LYS 36 HE3 0.04 -0.03 0.00 -0.04 2.99 2.97 2js9A12 LYS 37 H 0.01 0.39 -0.18 -0.55 8.42 8.08 2js9A12 LYS 37 HA 0.07 0.00 0.52 -0.75 4.32 4.15 2js9A12 LYS 37 HB2 -0.04 0.02 0.23 -0.04 1.87 2.03 2js9A12 LYS 37 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.72 2js9A12 LYS 37 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2js9A12 LYS 37 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 2js9A12 LYS 37 HD2 0.00 0.12 0.12 -0.04 1.69 1.90 2js9A12 LYS 37 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 2js9A12 LYS 37 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2js9A12 LYS 37 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.87 2js9A12 LEU 38 H -0.15 0.68 0.14 -0.55 8.37 8.49 2js9A12 LEU 38 HA -0.31 -0.05 0.33 -0.75 4.35 3.57 2js9A12 LEU 38 HB2 -0.38 -0.06 0.01 -0.04 1.64 1.17 2js9A12 LEU 38 HB3 -0.51 0.06 -0.25 -0.04 1.64 0.90 2js9A12 LEU 38 HG -3.51 0.02 -0.33 -0.04 1.64 -2.22 2js9A12 LEU 38 HD13 -0.55 -0.01 0.04 -0.04 0.93 0.36 2js9A12 LEU 38 HD23 -0.32 -0.02 -0.12 -0.04 0.89 0.39 2js9A12 PHE 39 H -0.09 0.86 -0.90 -0.55 8.34 7.66 2js9A12 PHE 39 HA -0.11 0.02 0.88 -0.75 4.62 4.66 2js9A12 PHE 39 HB2 -0.06 0.10 -0.05 -0.04 3.15 3.10 2js9A12 PHE 39 HB3 -0.10 -0.22 0.13 -0.04 3.06 2.83 2js9A12 PHE 39 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.09 2js9A12 PHE 39 HE2 -0.18 -0.02 -0.09 -0.04 7.38 7.04 2js9A12 PHE 39 HZ -0.09 -0.03 -0.13 -0.04 7.32 7.03 2js9A12 HIS 40 H -0.01 0.63 0.10 -0.55 8.41 8.59 2js9A12 HIS 40 HA 0.01 0.14 0.78 -0.75 4.63 4.81 2js9A12 HIS 40 HB2 -0.01 -0.07 0.15 -0.04 3.26 3.28 2js9A12 HIS 40 HB3 -0.03 0.13 0.40 -0.04 3.20 3.65 2js9A12 HIS 40 HD2 -0.05 0.03 0.04 -0.04 6.97 6.94 2js9A12 HIS 40 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.60 2js9A12 THR 41 H -0.51 0.11 0.05 -0.55 8.28 7.39 2js9A12 THR 41 HA -0.31 0.14 0.53 -0.75 4.39 4.00 2js9A12 THR 41 HB -0.22 -0.01 0.06 -0.04 4.32 4.11 2js9A12 THR 41 HG23 -0.76 0.00 0.03 -0.04 1.22 0.45 2js9A12 ILE 42 H -0.12 -0.01 -0.52 -0.55 8.25 7.04 2js9A12 ILE 42 HA -0.24 0.10 0.42 -0.75 4.18 3.70 2js9A12 ILE 42 HB -0.06 0.16 0.09 -0.04 1.89 2.04 2js9A12 ILE 42 HG12 -0.02 -0.04 0.05 -0.04 1.49 1.44 2js9A12 ILE 42 HG13 0.25 0.02 0.07 -0.04 1.21 1.51 2js9A12 ILE 42 HG23 -0.56 -0.10 -0.06 -0.04 0.93 0.17 2js9A12 ILE 42 HD13 -0.10 0.01 0.01 -0.04 0.88 0.76 2js9A12 PRO 43 HA -0.08 0.23 0.54 -0.51 4.44 4.61 2js9A12 PRO 43 HB2 0.08 0.03 0.02 -0.04 2.28 2.36 2js9A12 PRO 43 HB3 -0.04 0.09 0.13 -0.04 2.02 2.16 2js9A12 PRO 43 HG2 -0.44 -0.01 0.12 -0.04 2.03 1.66 2js9A12 PRO 43 HG3 -0.11 0.09 0.11 -0.04 2.03 2.08 2js9A12 PRO 43 HD2 -1.03 -0.00 0.22 -0.04 3.68 2.82 2js9A12 PRO 43 HD3 -0.31 0.24 0.26 -0.04 3.65 3.79 2js9A12 PHE 44 H -1.06 0.16 -0.00 -0.55 8.34 6.88 2js9A12 PHE 44 HA -0.03 0.23 0.78 -0.75 4.62 4.84 2js9A12 PHE 44 HB2 -0.05 -0.01 0.17 -0.04 3.15 3.22 2js9A12 PHE 44 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 2js9A12 PHE 44 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.12 2js9A12 PHE 44 HE2 -0.03 0.01 0.01 -0.04 7.38 7.32 2js9A12 PHE 44 HZ -0.02 0.02 0.02 -0.04 7.32 7.30 2js9A12 GLY 45 H -0.18 0.23 -0.62 -0.55 8.43 7.31 2js9A12 GLY 45 HA2 -0.12 0.06 0.44 -0.51 4.01 3.88 2js9A12 GLY 45 HA3 -0.04 0.27 0.30 -0.51 4.01 4.02 2js9A12 THR 46 H 0.04 0.41 0.04 -0.55 8.28 8.22 2js9A12 THR 46 HA 0.10 0.06 0.29 -0.75 4.39 4.08 2js9A12 THR 46 HB 0.07 -0.00 0.05 -0.04 4.32 4.40 2js9A12 THR 46 HG23 0.07 0.06 0.15 -0.04 1.22 1.46 2js9A12 ARG 47 H 0.05 0.07 -0.74 -0.55 8.46 7.28 2js9A12 ARG 47 HA 0.05 0.10 0.35 -0.75 4.34 4.08 2js9A12 ARG 47 HB2 0.01 0.06 0.02 -0.04 1.90 1.94 2js9A12 ARG 47 HB3 0.04 0.00 -0.04 -0.04 1.80 1.76 2js9A12 ARG 47 HG2 -0.26 -0.03 -0.21 -0.04 1.67 1.13 2js9A12 ARG 47 HG3 -0.17 0.02 -0.04 -0.04 1.67 1.44 2js9A12 ARG 47 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2js9A12 ARG 47 HD3 -0.11 0.01 -0.19 -0.04 3.22 2.89 2js9A12 GLU 48 H 0.07 0.44 -0.20 -0.55 8.60 8.36 2js9A12 GLU 48 HA 0.14 0.04 0.35 -0.75 4.29 4.07 2js9A12 GLU 48 HB2 0.07 0.37 0.27 -0.04 2.09 2.75 2js9A12 GLU 48 HB3 -0.00 -0.09 -0.06 -0.04 1.99 1.80 2js9A12 GLU 48 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 2js9A12 GLU 48 HG3 0.02 -0.09 0.02 -0.04 2.34 2.24 2js9A12 CYS 49 H 0.13 0.43 -0.70 -0.55 8.50 7.81 2js9A12 CYS 49 HA 0.49 -0.02 0.38 -0.75 4.58 4.68 2js9A12 CYS 49 HB2 0.17 0.33 0.13 -0.04 2.97 3.55 2js9A12 CYS 49 HB3 0.29 -0.06 0.02 -0.04 2.97 3.18 2js9A12 ASP 50 H 0.17 0.49 -0.18 -0.55 8.40 8.33 2js9A12 ASP 50 HA 0.10 0.11 0.64 -0.75 4.63 4.73 2js9A12 ASP 50 HB2 0.13 0.09 0.12 -0.04 2.71 3.02 2js9A12 ASP 50 HB3 0.16 0.02 0.01 -0.04 2.70 2.86 2js9A12 HIS 51 H 0.23 0.09 -0.77 -0.55 8.41 7.42 2js9A12 HIS 51 HA 0.02 0.21 0.77 -0.75 4.63 4.88 2js9A12 HIS 51 HB2 0.06 0.16 -0.00 -0.04 3.26 3.43 2js9A12 HIS 51 HB3 0.04 -0.06 0.08 -0.04 3.20 3.22 2js9A12 HIS 51 HD2 0.03 0.02 -0.25 -0.04 6.97 6.73 2js9A12 HIS 51 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2js9A12 TYR 52 H 0.14 0.07 -0.43 -0.55 8.29 7.52 2js9A12 TYR 52 HA -0.07 0.15 0.87 -0.75 4.56 4.76 2js9A12 TYR 52 HB2 -0.01 0.11 -0.01 -0.04 3.06 3.11 2js9A12 TYR 52 HB3 -0.13 0.06 0.18 -0.04 2.98 3.05 2js9A12 TYR 52 HD2 -0.89 0.08 -0.04 -0.04 7.15 6.26 2js9A12 TYR 52 HE2 -0.24 0.05 -0.14 -0.04 6.85 6.49 2js9A12 VAL 53 H -0.05 0.45 0.04 -0.55 8.24 8.12 2js9A12 VAL 53 HA -0.46 -0.08 0.53 -0.75 4.13 3.36 2js9A12 VAL 53 HB -0.15 -0.13 0.21 -0.04 2.12 2.01 2js9A12 VAL 53 HG13 -0.33 0.05 0.12 -0.04 0.97 0.76 2js9A12 VAL 53 HG23 0.02 0.06 0.14 -0.04 0.95 1.12 2js9A12 ASN 54 H -0.27 0.50 -0.28 -0.55 8.53 7.94 2js9A12 ASN 54 HA -0.13 0.02 0.30 -0.75 4.76 4.21 2js9A12 ASN 54 HB2 -0.09 0.25 -0.24 -0.04 2.88 2.77 2js9A12 ASN 54 HB3 -0.11 0.05 -0.17 -0.04 2.79 2.52 2js9A12 ASN 54 HD21 -0.07 0.09 0.12 -0.04 7.03 7.13 2js9A12 ASN 54 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 2js9A12 SER 55 H -0.23 -0.29 0.29 -0.55 8.46 7.69 2js9A12 SER 55 HA -0.12 0.10 0.42 -0.75 4.49 4.14 2js9A12 SER 55 HB2 -0.10 0.01 -0.36 -0.04 3.95 3.45 2js9A12 SER 55 HB3 -0.08 0.02 -0.01 -0.04 3.93 3.82 2js9A12 LYS 56 H -0.35 0.43 0.38 -0.55 8.42 8.32 2js9A12 LYS 56 HA -0.19 0.27 0.97 -0.75 4.32 4.62 2js9A12 LYS 56 HB2 -0.94 0.04 0.10 -0.04 1.87 1.03 2js9A12 LYS 56 HB3 -0.06 -0.02 0.17 -0.04 1.79 1.83 2js9A12 LYS 56 HG2 -0.08 -0.09 -0.29 -0.04 1.46 0.96 2js9A12 LYS 56 HG3 0.14 0.06 0.05 -0.04 1.46 1.67 2js9A12 LYS 56 HD2 0.10 0.00 0.01 -0.04 1.69 1.76 2js9A12 LYS 56 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 2js9A12 LYS 56 HE2 -0.01 0.07 -0.00 -0.04 2.99 3.00 2js9A12 LYS 56 HE3 -0.04 0.02 -0.12 -0.04 2.99 2.81 2js9A12 VAL 57 H -0.36 -0.19 0.19 -0.55 8.24 7.33 2js9A12 VAL 57 HA -0.28 0.17 0.82 -0.75 4.13 4.09 2js9A12 VAL 57 HB -0.33 -0.10 0.16 -0.04 2.12 1.81 2js9A12 VAL 57 HG13 -0.15 0.03 -0.13 -0.04 0.97 0.67 2js9A12 VAL 57 HG23 -0.53 0.03 -0.02 -0.04 0.95 0.39 2js9A12 ASP 58 H -0.18 -0.07 -0.05 -0.55 8.40 7.55 2js9A12 ASP 58 HA -0.09 0.08 0.33 -0.75 4.63 4.19 2js9A12 ASP 58 HB2 -0.11 -0.06 0.01 -0.04 2.71 2.51 2js9A12 ASP 58 HB3 -0.08 0.11 -0.15 -0.04 2.70 2.53 2js9A12 PRO 59 HA -0.35 0.18 0.42 -0.51 4.44 4.18 2js9A12 PRO 59 HB2 -0.32 0.06 -0.07 -0.04 2.28 1.91 2js9A12 PRO 59 HB3 -0.30 0.10 0.02 -0.04 2.02 1.80 2js9A12 PRO 59 HG2 -0.17 0.01 0.04 -0.04 2.03 1.87 2js9A12 PRO 59 HG3 -0.15 0.40 0.16 -0.04 2.03 2.39 2js9A12 PRO 59 HD2 -0.19 -0.25 -1.00 -0.04 3.68 2.19 2js9A12 PRO 59 HD3 -0.15 0.16 -0.17 -0.04 3.65 3.45 2js9A12 ILE 60 H -0.13 0.29 -0.31 -0.55 8.25 7.55 2js9A12 ILE 60 HA 0.04 0.01 0.31 -0.75 4.18 3.78 2js9A12 ILE 60 HB -0.07 0.09 0.30 -0.04 1.89 2.17 2js9A12 ILE 60 HG12 0.05 -0.17 0.07 -0.04 1.49 1.39 2js9A12 ILE 60 HG13 -0.04 0.18 0.18 -0.04 1.21 1.49 2js9A12 ILE 60 HG23 0.10 -0.02 -0.08 -0.04 0.93 0.89 2js9A12 ILE 60 HD13 0.11 -0.01 0.10 -0.04 0.88 1.04 2js9A12 ILE 61 H 0.01 0.60 -0.24 -0.55 8.25 8.07 2js9A12 ILE 61 HA 0.32 -0.04 0.38 -0.75 4.18 4.09 2js9A12 ILE 61 HB -0.06 0.17 0.03 -0.04 1.89 1.99 2js9A12 ILE 61 HG12 0.07 -0.07 -0.01 -0.04 1.49 1.44 2js9A12 ILE 61 HG13 -0.05 0.29 0.13 -0.04 1.21 1.54 2js9A12 ILE 61 HG23 -0.44 -0.02 -0.03 -0.04 0.93 0.40 2js9A12 ILE 61 HD13 -0.27 -0.03 0.01 -0.04 0.88 0.55 2js9A12 HIS 62 H 0.16 0.17 -0.96 -0.55 8.41 7.23 2js9A12 HIS 62 HA 0.03 0.02 0.42 -0.75 4.63 4.34 2js9A12 HIS 62 HB2 -0.00 -0.06 0.12 -0.04 3.26 3.28 2js9A12 HIS 62 HB3 -0.01 0.05 0.35 -0.04 3.20 3.55 2js9A12 HIS 62 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.88 2js9A12 HIS 62 HE1 0.01 -0.05 -0.15 -0.04 7.75 7.51 2js9A12 GLU 63 H 0.31 0.55 -0.35 -0.55 8.60 8.56 2js9A12 GLU 63 HA -0.06 0.12 0.70 -0.75 4.29 4.29 2js9A12 GLU 63 HB2 0.19 0.19 0.21 -0.04 2.09 2.64 2js9A12 GLU 63 HB3 0.09 -0.06 -0.04 -0.04 1.99 1.93 2js9A12 GLU 63 HG2 0.38 0.07 -0.09 -0.04 2.34 2.66 2js9A12 GLU 63 HG3 0.16 -0.04 0.00 -0.04 2.34 2.43 2js9A12 LEU 64 H 0.14 0.31 0.06 -0.55 8.37 8.33 2js9A12 LEU 64 HA -0.02 0.37 0.35 -0.75 4.35 4.29 2js9A12 LEU 64 HB2 0.11 0.01 0.07 -0.04 1.64 1.78 2js9A12 LEU 64 HB3 -0.31 0.03 0.03 -0.04 1.64 1.35 2js9A12 LEU 64 HG 0.11 0.07 0.01 -0.04 1.64 1.80 2js9A12 LEU 64 HD13 0.17 -0.03 0.00 -0.04 0.93 1.03 2js9A12 LEU 64 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 2js9A12 GLU 65 H 0.19 0.47 -0.31 -0.55 8.60 8.39 2js9A12 GLU 65 HA 0.11 0.06 0.42 -0.75 4.29 4.13 2js9A12 GLU 65 HB2 0.11 -0.05 0.03 -0.04 2.09 2.13 2js9A12 GLU 65 HB3 0.21 0.06 0.09 -0.04 1.99 2.31 2js9A12 GLU 65 HG2 0.06 -0.10 -0.02 -0.04 2.34 2.24 2js9A12 GLU 65 HG3 0.04 0.04 -0.04 -0.04 2.34 2.34 2js9A12 GLY 66 H -0.00 0.08 -0.54 -0.55 8.43 7.42 2js9A12 GLY 66 HA2 -0.04 0.03 0.47 -0.51 4.01 3.96 2js9A12 GLY 66 HA3 -0.08 0.01 0.37 -0.51 4.01 3.79 2js9A12 GLY 67 H -0.02 0.60 -0.03 -0.55 8.43 8.44 2js9A12 GLY 67 HA2 -0.02 0.06 0.22 -0.51 4.01 3.77 2js9A12 GLY 67 HA3 -0.02 0.08 0.62 -0.51 4.01 4.18 2js9A12 THR 68 H -0.02 0.18 0.14 -0.55 8.28 8.03 2js9A12 THR 68 HA -0.00 0.02 0.38 -0.75 4.39 4.03 2js9A12 THR 68 HB 0.02 -0.06 0.02 -0.04 4.32 4.25 2js9A12 THR 68 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 2js9A12 ALA 69 H 0.01 0.06 0.14 -0.55 8.40 8.06 2js9A12 ALA 69 HA -0.01 0.31 0.64 -0.75 4.34 4.52 2js9A12 ALA 69 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2js9A12 PRO 70 HA 0.04 0.05 0.49 -0.51 4.44 4.51 2js9A12 PRO 70 HB2 0.03 0.06 0.06 -0.04 2.28 2.39 2js9A12 PRO 70 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2js9A12 PRO 70 HG2 0.01 0.08 0.01 -0.04 2.03 2.09 2js9A12 PRO 70 HG3 -0.02 0.10 0.04 -0.04 2.03 2.11 2js9A12 PRO 70 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 2js9A12 PRO 70 HD3 -0.02 0.26 0.22 -0.04 3.65 4.07 2js9A12 LYS 71 H 0.02 0.10 -0.59 -0.55 8.42 7.40 2js9A12 LYS 71 HA 0.03 0.22 0.78 -0.75 4.32 4.60 2js9A12 LYS 71 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 2js9A12 LYS 71 HB3 0.02 0.05 0.16 -0.04 1.79 1.98 2js9A12 LYS 71 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 2js9A12 LYS 71 HG3 0.02 -0.07 -0.29 -0.04 1.46 1.08 2js9A12 LYS 71 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2js9A12 LYS 71 HD3 0.01 0.03 -0.03 -0.04 1.68 1.66 2js9A12 LYS 71 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.89 2js9A12 LYS 71 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 2js9A12 ASP 72 H 0.04 0.03 -0.54 -0.55 8.40 7.38 2js9A12 ASP 72 HA 0.03 0.15 0.45 -0.75 4.63 4.51 2js9A12 ASP 72 HB2 0.02 -0.03 -0.38 -0.04 2.71 2.29 2js9A12 ASP 72 HB3 0.03 0.02 -0.08 -0.04 2.70 2.62 2js9A12 VAL 73 H 0.04 0.52 0.11 -0.55 8.24 8.36 2js9A12 VAL 73 HA 0.08 0.09 0.32 -0.75 4.13 3.86 2js9A12 VAL 73 HB 0.07 -0.10 0.16 -0.04 2.12 2.21 2js9A12 VAL 73 HG13 0.10 0.03 0.02 -0.04 0.97 1.08 2js9A12 VAL 73 HG23 0.06 0.20 -0.11 -0.04 0.95 1.06 2js9A12 CYS 74 H 0.07 0.15 -0.06 -0.55 8.50 8.11 2js9A12 CYS 74 HA 0.06 0.10 0.32 -0.75 4.58 4.30 2js9A12 CYS 74 HB2 0.06 -0.08 -0.16 -0.04 2.97 2.76 2js9A12 CYS 74 HB3 0.10 0.07 0.02 -0.04 2.97 3.12 2js9A12 THR 75 H 0.04 0.00 -0.51 -0.55 8.28 7.27 2js9A12 THR 75 HA 0.03 0.18 0.38 -0.75 4.39 4.23 2js9A12 THR 75 HB 0.03 0.04 0.16 -0.04 4.32 4.51 2js9A12 THR 75 HG23 0.02 0.05 -0.01 -0.04 1.22 1.25 2js9A12 LYS 76 H 0.04 0.67 0.04 -0.55 8.42 8.61 2js9A12 LYS 76 HA 0.04 -0.00 0.39 -0.75 4.32 4.00 2js9A12 LYS 76 HB2 0.09 0.08 0.11 -0.04 1.87 2.11 2js9A12 LYS 76 HB3 0.09 -0.02 0.01 -0.04 1.79 1.83 2js9A12 LYS 76 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.44 2js9A12 LYS 76 HG3 0.05 -0.13 -0.14 -0.04 1.46 1.20 2js9A12 LYS 76 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.60 2js9A12 LYS 76 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2js9A12 LYS 76 HE2 0.03 0.03 0.03 -0.04 2.99 3.03 2js9A12 LYS 76 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2js9A12 LEU 77 H 0.04 0.39 -0.36 -0.55 8.37 7.89 2js9A12 LEU 77 HA 0.00 0.14 0.65 -0.75 4.35 4.38 2js9A12 LEU 77 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.66 2js9A12 LEU 77 HB3 -0.07 -0.00 0.10 -0.04 1.64 1.64 2js9A12 LEU 77 HG 0.02 0.10 -0.15 -0.04 1.64 1.57 2js9A12 LEU 77 HD13 -0.09 -0.04 -0.28 -0.04 0.93 0.49 2js9A12 LEU 77 HD23 -0.17 0.02 -0.19 -0.04 0.89 0.51 2js9A12 ASN 78 H 0.02 0.55 -0.71 -0.55 8.53 7.84 2js9A12 ASN 78 HA 0.02 0.08 0.30 -0.75 4.76 4.41 2js9A12 ASN 78 HB2 0.01 -0.02 -0.09 -0.04 2.88 2.75 2js9A12 ASN 78 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 2js9A12 ASN 78 HD21 0.01 -0.01 0.06 -0.04 7.03 7.05 2js9A12 ASN 78 HD22 0.01 -0.04 0.03 -0.04 7.74 7.69 2js9A12 GLU 79 H 0.03 0.75 -0.75 -0.55 8.60 8.08 2js9A12 GLU 79 HA 0.04 0.15 0.56 -0.75 4.29 4.29 2js9A12 GLU 79 HB2 0.04 0.18 0.08 -0.04 2.09 2.35 2js9A12 GLU 79 HB3 0.07 -0.23 -0.13 -0.04 1.99 1.67 2js9A12 GLU 79 HG2 0.06 0.17 0.01 -0.04 2.34 2.53 2js9A12 GLU 79 HG3 0.10 -0.06 0.03 -0.04 2.34 2.36 2js9A12 CYS 80 H 0.04 0.06 -0.85 -0.55 8.50 7.20 2js9A12 CYS 80 HA 0.03 -0.23 0.60 -0.75 4.58 4.23 2js9A12 CYS 80 HB2 0.04 -0.21 -0.07 -0.04 2.97 2.69 2js9A12 CYS 80 HB3 0.03 0.14 -0.15 -0.04 2.97 2.95 2js9A12 PRO 81 HA 0.03 0.00 0.17 -0.51 4.44 4.13 2js9A12 PRO 81 HB2 0.02 -0.09 0.09 -0.04 2.28 2.25 2js9A12 PRO 81 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 2js9A12 PRO 81 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 2js9A12 PRO 81 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2js9A12 PRO 81 HD2 0.01 0.17 0.08 -0.04 3.68 3.91 2js9A12 PRO 81 HD3 0.02 0.12 0.18 -0.04 3.65 3.93