============================================================================= 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 2.241 9.901 3.480 -99.200 -91.000 PHE 31 1.000 -3.353 -1.061 -1.166 -99.200 -91.000 PHE 39 1.000 -2.510 -6.956 -9.114 -99.200 -91.000 HIS 40 0.900 -13.237 -7.759 -9.943 -99.200 -91.000 PHE 44 1.000 -7.257 -16.414 -3.492 -99.200 -91.000 HIS 51 0.900 -7.288 -8.956 6.072 -99.200 -91.000 TYR 52 0.840 0.401 -3.793 1.456 -99.200 -91.000 HIS 62 0.900 8.010 2.514 9.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js9A13 ARG 1 H 0.03 0.00 0.07 -0.55 8.46 8.00 2js9A13 ARG 1 HA 0.03 -0.03 0.20 -0.75 4.34 3.80 2js9A13 ARG 1 HB2 0.02 -0.01 0.05 -0.04 1.90 1.93 2js9A13 ARG 1 HB3 0.03 0.00 0.03 -0.04 1.80 1.82 2js9A13 ARG 1 HG2 0.05 -0.03 -0.13 -0.04 1.67 1.52 2js9A13 ARG 1 HG3 0.03 -0.00 0.00 -0.04 1.67 1.66 2js9A13 ARG 1 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.15 2js9A13 ARG 1 HD3 0.04 -0.02 -0.13 -0.04 3.22 3.07 2js9A13 SER 2 H 0.04 0.27 0.15 -0.55 8.46 8.37 2js9A13 SER 2 HA 0.06 0.03 0.27 -0.75 4.49 4.10 2js9A13 SER 2 HB2 0.07 -0.24 -0.00 -0.04 3.95 3.73 2js9A13 SER 2 HB3 0.09 0.14 0.32 -0.04 3.93 4.44 2js9A13 ALA 3 H 0.05 -0.02 0.10 -0.55 8.40 7.99 2js9A13 ALA 3 HA 0.03 0.28 0.92 -0.75 4.34 4.81 2js9A13 ALA 3 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 2js9A13 LEU 4 H 0.05 0.07 0.06 -0.55 8.37 8.00 2js9A13 LEU 4 HA 0.05 0.23 0.90 -0.75 4.35 4.79 2js9A13 LEU 4 HB2 0.21 -0.03 0.16 -0.04 1.64 1.93 2js9A13 LEU 4 HB3 0.09 0.12 -0.01 -0.04 1.64 1.80 2js9A13 LEU 4 HG 0.04 -0.09 0.06 -0.04 1.64 1.61 2js9A13 LEU 4 HD13 0.33 0.00 0.04 -0.04 0.93 1.26 2js9A13 LEU 4 HD23 -0.17 0.03 -0.01 -0.04 0.89 0.70 2js9A13 SER 5 H 0.04 0.30 -0.16 -0.55 8.46 8.09 2js9A13 SER 5 HA -0.18 0.16 0.64 -0.75 4.49 4.35 2js9A13 SER 5 HB2 0.22 0.06 0.01 -0.04 3.95 4.20 2js9A13 SER 5 HB3 0.09 0.01 0.03 -0.04 3.93 4.02 2js9A13 CYS 6 H 0.03 0.13 -0.05 -0.55 8.50 8.07 2js9A13 CYS 6 HA 0.08 0.13 0.33 -0.75 4.58 4.37 2js9A13 CYS 6 HB2 0.05 0.02 0.18 -0.04 2.97 3.17 2js9A13 CYS 6 HB3 0.04 -0.03 0.15 -0.04 2.97 3.08 2js9A13 GLN 7 H 0.02 0.16 -0.10 -0.55 8.47 8.00 2js9A13 GLN 7 HA -0.01 0.06 0.26 -0.75 4.36 3.92 2js9A13 GLN 7 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 2js9A13 GLN 7 HB3 -0.12 0.09 -0.13 -0.04 2.02 1.82 2js9A13 GLN 7 HG2 -0.14 0.07 -0.06 -0.04 2.40 2.23 2js9A13 GLN 7 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.29 2js9A13 GLN 7 HE21 -0.03 0.04 -0.02 -0.04 6.97 6.91 2js9A13 GLN 7 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2js9A13 MET 8 H -0.11 0.15 -0.68 -0.55 8.47 7.28 2js9A13 MET 8 HA 0.07 0.03 0.30 -0.75 4.52 4.17 2js9A13 MET 8 HB2 -1.41 0.31 0.10 -0.04 2.15 1.11 2js9A13 MET 8 HB3 -0.59 -0.05 -0.00 -0.04 2.03 1.35 2js9A13 MET 8 HG2 -0.09 -0.05 0.02 -0.04 2.63 2.47 2js9A13 MET 8 HG3 -0.27 0.09 0.17 -0.04 2.56 2.51 2js9A13 MET 8 HE3 0.08 -0.02 -0.12 -0.04 2.10 2.00 2js9A13 CYS 9 H 0.12 0.68 -0.06 -0.55 8.50 8.69 2js9A13 CYS 9 HA 0.41 -0.01 0.46 -0.75 4.58 4.69 2js9A13 CYS 9 HB2 0.28 0.02 0.16 -0.04 2.97 3.39 2js9A13 CYS 9 HB3 0.17 0.27 0.19 -0.04 2.97 3.57 2js9A13 GLU 10 H 0.10 0.53 -0.41 -0.55 8.60 8.27 2js9A13 GLU 10 HA 0.07 -0.04 0.53 -0.75 4.29 4.11 2js9A13 GLU 10 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 2js9A13 GLU 10 HB3 0.00 0.04 0.00 -0.04 1.99 1.99 2js9A13 GLU 10 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 2js9A13 GLU 10 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.23 2js9A13 LEU 11 H 0.19 0.61 -0.47 -0.55 8.37 8.15 2js9A13 LEU 11 HA -0.00 0.14 0.71 -0.75 4.35 4.44 2js9A13 LEU 11 HB2 -0.23 -0.02 -0.03 -0.04 1.64 1.32 2js9A13 LEU 11 HB3 0.05 0.15 0.20 -0.04 1.64 2.00 2js9A13 LEU 11 HG -0.28 -0.06 -0.10 -0.04 1.64 1.16 2js9A13 LEU 11 HD13 -0.22 0.00 0.01 -0.04 0.93 0.68 2js9A13 LEU 11 HD23 -2.14 0.06 -0.02 -0.04 0.89 -1.25 2js9A13 VAL 12 H 0.41 0.46 0.08 -0.55 8.24 8.64 2js9A13 VAL 12 HA 0.29 0.15 0.48 -0.75 4.13 4.31 2js9A13 VAL 12 HB 0.10 -0.06 0.00 -0.04 2.12 2.12 2js9A13 VAL 12 HG13 0.13 0.07 -0.07 -0.04 0.97 1.06 2js9A13 VAL 12 HG23 0.16 0.06 0.13 -0.04 0.95 1.25 2js9A13 VAL 13 H 0.17 0.55 0.03 -0.55 8.24 8.44 2js9A13 VAL 13 HA 0.18 0.01 0.44 -0.75 4.13 4.01 2js9A13 VAL 13 HB 0.05 -0.03 0.06 -0.04 2.12 2.15 2js9A13 VAL 13 HG13 0.11 0.05 0.14 -0.04 0.97 1.22 2js9A13 VAL 13 HG23 0.08 0.10 0.19 -0.04 0.95 1.27 2js9A13 LYS 14 H 0.08 0.26 -0.30 -0.55 8.42 7.91 2js9A13 LYS 14 HA 0.03 -0.01 0.25 -0.75 4.32 3.84 2js9A13 LYS 14 HB2 0.01 -0.04 0.06 -0.04 1.87 1.87 2js9A13 LYS 14 HB3 0.03 0.16 0.18 -0.04 1.79 2.12 2js9A13 LYS 14 HG2 0.05 -0.12 0.07 -0.04 1.46 1.41 2js9A13 LYS 14 HG3 0.03 0.04 -0.31 -0.04 1.46 1.17 2js9A13 LYS 14 HD2 -0.02 0.02 0.04 -0.04 1.69 1.68 2js9A13 LYS 14 HD3 -0.05 -0.10 0.04 -0.04 1.68 1.53 2js9A13 LYS 14 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2js9A13 LYS 14 HE3 -0.01 0.02 -0.10 -0.04 2.99 2.86 2js9A13 LYS 15 H 0.12 0.07 -1.16 -0.55 8.42 6.89 2js9A13 LYS 15 HA 0.07 0.14 0.45 -0.75 4.32 4.22 2js9A13 LYS 15 HB2 0.15 0.09 0.24 -0.04 1.87 2.31 2js9A13 LYS 15 HB3 0.10 -0.05 0.09 -0.04 1.79 1.89 2js9A13 LYS 15 HG2 0.06 0.17 0.01 -0.04 1.46 1.66 2js9A13 LYS 15 HG3 0.10 -0.17 -0.10 -0.04 1.46 1.25 2js9A13 LYS 15 HD2 0.05 0.00 0.05 -0.04 1.69 1.75 2js9A13 LYS 15 HD3 0.03 0.05 -0.08 -0.04 1.68 1.64 2js9A13 LYS 15 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2js9A13 LYS 15 HE3 0.01 -0.03 -0.23 -0.04 2.99 2.69 2js9A13 TYR 16 H 0.22 0.51 0.09 -0.55 8.29 8.56 2js9A13 TYR 16 HA 0.03 -0.07 0.47 -0.75 4.56 4.23 2js9A13 TYR 16 HB2 0.04 -0.00 0.09 -0.04 3.06 3.14 2js9A13 TYR 16 HB3 0.04 -0.08 0.29 -0.04 2.98 3.19 2js9A13 TYR 16 HD2 0.02 -0.08 -0.04 -0.04 7.15 7.01 2js9A13 TYR 16 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 2js9A13 GLU 17 H 0.03 0.44 0.15 -0.55 8.60 8.68 2js9A13 GLU 17 HA -0.24 0.03 0.32 -0.75 4.29 3.65 2js9A13 GLU 17 HB2 -0.02 0.03 -0.13 -0.04 2.09 1.93 2js9A13 GLU 17 HB3 -0.07 0.02 -0.02 -0.04 1.99 1.88 2js9A13 GLU 17 HG2 -0.17 -0.07 0.05 -0.04 2.34 2.11 2js9A13 GLU 17 HG3 -0.06 -0.10 -0.05 -0.04 2.34 2.08 2js9A13 GLY 18 H 0.05 0.20 -1.02 -0.55 8.43 7.12 2js9A13 GLY 18 HA2 0.02 0.12 0.80 -0.51 4.01 4.44 2js9A13 GLY 18 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 2js9A13 SER 19 H 0.11 0.64 -0.15 -0.55 8.46 8.51 2js9A13 SER 19 HA 0.07 0.19 0.77 -0.75 4.49 4.77 2js9A13 SER 19 HB2 0.21 0.15 0.47 -0.04 3.95 4.74 2js9A13 SER 19 HB3 0.10 -0.57 0.12 -0.04 3.93 3.54 2js9A13 ALA 20 H 0.08 0.19 0.06 -0.55 8.40 8.18 2js9A13 ALA 20 HA 0.04 0.05 0.30 -0.75 4.34 3.98 2js9A13 ALA 20 HB3 0.03 0.12 0.07 -0.04 1.41 1.58 2js9A13 ASP 21 H 0.06 -0.10 -0.61 -0.55 8.40 7.20 2js9A13 ASP 21 HA 0.03 0.27 0.82 -0.75 4.63 5.00 2js9A13 ASP 21 HB2 0.02 0.15 -0.09 -0.04 2.71 2.75 2js9A13 ASP 21 HB3 0.02 -0.15 -0.10 -0.04 2.70 2.42 2js9A13 LYS 22 H 0.10 -0.08 0.01 -0.55 8.42 7.89 2js9A13 LYS 22 HA 0.19 0.01 0.28 -0.75 4.32 4.05 2js9A13 LYS 22 HB2 0.08 0.12 0.01 -0.04 1.87 2.04 2js9A13 LYS 22 HB3 0.23 0.03 0.08 -0.04 1.79 2.08 2js9A13 LYS 22 HG2 0.08 -0.11 -0.37 -0.04 1.46 1.02 2js9A13 LYS 22 HG3 0.08 0.08 -0.12 -0.04 1.46 1.46 2js9A13 LYS 22 HD2 0.33 -0.01 0.00 -0.04 1.69 1.97 2js9A13 LYS 22 HD3 0.11 -0.10 0.00 -0.04 1.68 1.66 2js9A13 LYS 22 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 2js9A13 LYS 22 HE3 0.05 0.01 -0.04 -0.04 2.99 2.98 2js9A13 ASP 23 H -0.05 0.09 -0.29 -0.55 8.40 7.60 2js9A13 ASP 23 HA -0.08 0.27 0.94 -0.75 4.63 5.00 2js9A13 ASP 23 HB2 -0.02 0.14 -0.11 -0.04 2.71 2.67 2js9A13 ASP 23 HB3 -0.04 -0.35 0.12 -0.04 2.70 2.39 2js9A13 ALA 24 H -0.17 0.37 0.07 -0.55 8.40 8.12 2js9A13 ALA 24 HA -0.25 0.06 0.34 -0.75 4.34 3.73 2js9A13 ALA 24 HB3 -0.14 0.06 0.07 -0.04 1.41 1.36 2js9A13 ASN 25 H -0.07 0.02 -0.87 -0.55 8.53 7.06 2js9A13 ASN 25 HA -0.04 0.14 0.55 -0.75 4.76 4.66 2js9A13 ASN 25 HB2 -0.03 -0.02 0.03 -0.04 2.88 2.82 2js9A13 ASN 25 HB3 -0.02 0.07 -0.08 -0.04 2.79 2.73 2js9A13 ASN 25 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 2js9A13 ASN 25 HD22 -0.03 0.06 -0.02 -0.04 7.74 7.71 2js9A13 VAL 26 H -0.04 0.52 -0.01 -0.55 8.24 8.15 2js9A13 VAL 26 HA 0.01 0.11 0.64 -0.75 4.13 4.13 2js9A13 VAL 26 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 2js9A13 VAL 26 HG13 0.02 0.03 0.11 -0.04 0.97 1.09 2js9A13 VAL 26 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2js9A13 ILE 27 H -0.04 0.12 -0.62 -0.55 8.25 7.16 2js9A13 ILE 27 HA 0.06 0.21 0.69 -0.75 4.18 4.39 2js9A13 ILE 27 HB -0.06 0.04 0.12 -0.04 1.89 1.95 2js9A13 ILE 27 HG12 -0.16 0.13 -0.12 -0.04 1.49 1.30 2js9A13 ILE 27 HG13 -0.42 -0.02 -0.17 -0.04 1.21 0.55 2js9A13 ILE 27 HG23 0.10 -0.05 0.00 -0.04 0.93 0.95 2js9A13 ILE 27 HD13 0.01 -0.06 -0.40 -0.04 0.88 0.39 2js9A13 LYS 28 H -0.03 0.49 0.11 -0.55 8.42 8.44 2js9A13 LYS 28 HA -0.03 -0.01 0.47 -0.75 4.32 4.00 2js9A13 LYS 28 HB2 -0.07 0.03 0.17 -0.04 1.87 1.97 2js9A13 LYS 28 HB3 -0.07 0.02 0.28 -0.04 1.79 1.97 2js9A13 LYS 28 HG2 -0.03 0.03 0.25 -0.04 1.46 1.68 2js9A13 LYS 28 HG3 -0.00 0.04 -0.13 -0.04 1.46 1.33 2js9A13 LYS 28 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.62 2js9A13 LYS 28 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.57 2js9A13 LYS 28 HE2 -0.06 -0.03 0.05 -0.04 2.99 2.91 2js9A13 LYS 28 HE3 -0.06 0.06 0.08 -0.04 2.99 3.02 2js9A13 LYS 29 H 0.03 0.22 -0.37 -0.55 8.42 7.74 2js9A13 LYS 29 HA 0.07 0.08 0.44 -0.75 4.32 4.15 2js9A13 LYS 29 HB2 0.03 0.18 0.22 -0.04 1.87 2.26 2js9A13 LYS 29 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 2js9A13 LYS 29 HG2 0.03 -0.02 0.02 -0.04 1.46 1.44 2js9A13 LYS 29 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 2js9A13 LYS 29 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2js9A13 LYS 29 HD3 0.00 0.20 0.06 -0.04 1.68 1.90 2js9A13 LYS 29 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2js9A13 LYS 29 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2js9A13 ASP 30 H 0.06 0.18 -0.33 -0.55 8.40 7.76 2js9A13 ASP 30 HA 0.05 0.01 0.33 -0.75 4.63 4.27 2js9A13 ASP 30 HB2 0.08 0.10 0.29 -0.04 2.71 3.14 2js9A13 ASP 30 HB3 0.06 -0.04 0.02 -0.04 2.70 2.70 2js9A13 PHE 31 H 0.22 0.67 -0.27 -0.55 8.34 8.40 2js9A13 PHE 31 HA 0.03 0.01 0.25 -0.75 4.62 4.15 2js9A13 PHE 31 HB2 0.07 0.02 -0.02 -0.04 3.15 3.17 2js9A13 PHE 31 HB3 0.06 0.20 0.09 -0.04 3.06 3.37 2js9A13 PHE 31 HD2 0.10 0.00 -0.24 -0.04 7.28 7.10 2js9A13 PHE 31 HE2 0.06 -0.07 0.07 -0.04 7.38 7.40 2js9A13 PHE 31 HZ -0.13 -0.03 0.00 -0.04 7.32 7.12 2js9A13 ASP 32 H 0.38 0.46 -0.18 -0.55 8.40 8.51 2js9A13 ASP 32 HA 0.25 -0.09 0.28 -0.75 4.63 4.31 2js9A13 ASP 32 HB2 0.22 0.06 0.16 -0.04 2.71 3.10 2js9A13 ASP 32 HB3 0.12 0.12 0.05 -0.04 2.70 2.95 2js9A13 ALA 33 H 0.08 0.48 -0.45 -0.55 8.40 7.96 2js9A13 ALA 33 HA 0.02 -0.05 0.38 -0.75 4.34 3.93 2js9A13 ALA 33 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2js9A13 GLU 34 H -0.05 0.45 0.02 -0.55 8.60 8.48 2js9A13 GLU 34 HA -0.06 0.07 0.43 -0.75 4.29 3.98 2js9A13 GLU 34 HB2 -0.07 -0.01 0.07 -0.04 2.09 2.03 2js9A13 GLU 34 HB3 -0.17 -0.02 0.12 -0.04 1.99 1.88 2js9A13 GLU 34 HG2 -0.12 -0.04 -0.04 -0.04 2.34 2.10 2js9A13 GLU 34 HG3 -0.19 -0.05 -0.29 -0.04 2.34 1.77 2js9A13 CYS 35 H -0.32 0.66 0.02 -0.55 8.50 8.31 2js9A13 CYS 35 HA -0.29 -0.07 0.16 -0.75 4.58 3.62 2js9A13 CYS 35 HB2 -0.67 0.24 -0.09 -0.04 2.97 2.41 2js9A13 CYS 35 HB3 -0.09 -0.01 -0.11 -0.04 2.97 2.72 2js9A13 LYS 36 H -0.02 0.60 -0.37 -0.55 8.42 8.07 2js9A13 LYS 36 HA 0.07 -0.16 0.33 -0.75 4.32 3.82 2js9A13 LYS 36 HB2 0.02 0.38 0.24 -0.04 1.87 2.47 2js9A13 LYS 36 HB3 0.04 -0.13 0.04 -0.04 1.79 1.70 2js9A13 LYS 36 HG2 0.08 -0.16 0.09 -0.04 1.46 1.43 2js9A13 LYS 36 HG3 0.06 0.03 -0.00 -0.04 1.46 1.51 2js9A13 LYS 36 HD2 0.08 -0.06 -0.00 -0.04 1.69 1.66 2js9A13 LYS 36 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 2js9A13 LYS 36 HE2 0.10 -0.01 0.08 -0.04 2.99 3.12 2js9A13 LYS 36 HE3 0.11 -0.06 0.01 -0.04 2.99 3.01 2js9A13 LYS 37 H -0.01 0.50 -0.12 -0.55 8.42 8.23 2js9A13 LYS 37 HA 0.02 -0.06 0.89 -0.75 4.32 4.42 2js9A13 LYS 37 HB2 -0.02 -0.06 0.09 -0.04 1.87 1.83 2js9A13 LYS 37 HB3 -0.02 0.13 0.23 -0.04 1.79 2.08 2js9A13 LYS 37 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.20 2js9A13 LYS 37 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.37 2js9A13 LYS 37 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.64 2js9A13 LYS 37 HD3 -0.03 0.11 0.21 -0.04 1.68 1.93 2js9A13 LYS 37 HE2 -0.04 -0.02 0.08 -0.04 2.99 2.98 2js9A13 LYS 37 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.83 2js9A13 LEU 38 H 0.08 -0.10 0.19 -0.55 8.37 7.99 2js9A13 LEU 38 HA 0.01 -0.00 0.36 -0.75 4.35 3.97 2js9A13 LEU 38 HB2 -0.10 -0.02 0.25 -0.04 1.64 1.74 2js9A13 LEU 38 HB3 -0.11 0.40 -0.63 -0.04 1.64 1.26 2js9A13 LEU 38 HG -0.33 -0.04 -0.16 -0.04 1.64 1.06 2js9A13 LEU 38 HD13 -0.45 -0.01 -0.24 -0.04 0.93 0.19 2js9A13 LEU 38 HD23 -0.33 -0.03 -0.12 -0.04 0.89 0.37 2js9A13 PHE 39 H 0.15 0.56 0.16 -0.55 8.34 8.65 2js9A13 PHE 39 HA -0.02 0.17 0.90 -0.75 4.62 4.91 2js9A13 PHE 39 HB2 -0.04 0.19 -0.05 -0.04 3.15 3.20 2js9A13 PHE 39 HB3 -0.03 -0.13 0.03 -0.04 3.06 2.89 2js9A13 PHE 39 HD2 -0.04 0.16 0.09 -0.04 7.28 7.45 2js9A13 PHE 39 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 2js9A13 PHE 39 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.23 2js9A13 HIS 40 H 0.21 0.02 0.21 -0.55 8.41 8.30 2js9A13 HIS 40 HA 0.04 0.03 0.43 -0.75 4.63 4.37 2js9A13 HIS 40 HB2 0.03 0.27 0.28 -0.04 3.26 3.80 2js9A13 HIS 40 HB3 0.02 -0.09 0.17 -0.04 3.20 3.26 2js9A13 HIS 40 HD2 0.00 -0.02 -0.17 -0.04 6.97 6.73 2js9A13 HIS 40 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2js9A13 THR 41 H 0.07 -0.08 -0.74 -0.55 8.28 6.98 2js9A13 THR 41 HA -0.16 0.12 0.56 -0.75 4.39 4.15 2js9A13 THR 41 HB -0.06 0.01 -0.02 -0.04 4.32 4.21 2js9A13 THR 41 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.19 2js9A13 ILE 42 H -0.15 0.01 -0.02 -0.55 8.25 7.53 2js9A13 ILE 42 HA -0.33 0.06 0.39 -0.75 4.18 3.54 2js9A13 ILE 42 HB -0.31 0.11 0.19 -0.04 1.89 1.83 2js9A13 ILE 42 HG12 -0.79 -0.05 0.19 -0.04 1.49 0.81 2js9A13 ILE 42 HG13 -3.08 -0.01 0.09 -0.04 1.21 -1.84 2js9A13 ILE 42 HG23 -0.36 -0.06 -0.11 -0.04 0.93 0.36 2js9A13 ILE 42 HD13 -0.54 0.01 0.05 -0.04 0.88 0.36 2js9A13 PRO 43 HA -0.62 0.16 0.60 -0.51 4.44 4.07 2js9A13 PRO 43 HB2 -1.25 0.01 0.12 -0.04 2.28 1.12 2js9A13 PRO 43 HB3 -0.61 0.09 0.15 -0.04 2.02 1.60 2js9A13 PRO 43 HG2 -0.29 -0.00 0.15 -0.04 2.03 1.85 2js9A13 PRO 43 HG3 -0.28 0.07 0.12 -0.04 2.03 1.90 2js9A13 PRO 43 HD2 -0.31 0.04 0.20 -0.04 3.68 3.56 2js9A13 PRO 43 HD3 -0.29 0.17 0.23 -0.04 3.65 3.72 2js9A13 PHE 44 H -0.23 0.37 0.27 -0.55 8.34 8.20 2js9A13 PHE 44 HA -0.03 0.01 0.37 -0.75 4.62 4.21 2js9A13 PHE 44 HB2 -0.03 0.18 0.26 -0.04 3.15 3.53 2js9A13 PHE 44 HB3 -0.03 -0.05 0.13 -0.04 3.06 3.07 2js9A13 PHE 44 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.18 2js9A13 PHE 44 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 2js9A13 PHE 44 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 2js9A13 GLY 45 H -0.09 0.23 -1.09 -0.55 8.43 6.93 2js9A13 GLY 45 HA2 0.09 0.03 0.20 -0.51 4.01 3.82 2js9A13 GLY 45 HA3 0.03 0.13 0.12 -0.51 4.01 3.77 2js9A13 THR 46 H 0.06 0.19 -0.38 -0.55 8.28 7.61 2js9A13 THR 46 HA 0.13 0.11 0.36 -0.75 4.39 4.24 2js9A13 THR 46 HB 0.10 0.05 -0.01 -0.04 4.32 4.42 2js9A13 THR 46 HG23 0.08 0.06 -0.07 -0.04 1.22 1.26 2js9A13 ARG 47 H 0.10 0.02 -0.26 -0.55 8.46 7.77 2js9A13 ARG 47 HA 0.06 0.08 0.35 -0.75 4.34 4.07 2js9A13 ARG 47 HB2 0.05 -0.01 0.11 -0.04 1.90 2.02 2js9A13 ARG 47 HB3 0.10 0.09 0.20 -0.04 1.80 2.15 2js9A13 ARG 47 HG2 -0.11 0.01 -0.03 -0.04 1.67 1.50 2js9A13 ARG 47 HG3 -0.11 0.03 -0.40 -0.04 1.67 1.15 2js9A13 ARG 47 HD2 -0.15 -0.02 0.00 -0.04 3.22 3.01 2js9A13 ARG 47 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.15 2js9A13 GLU 48 H 0.12 0.74 -0.10 -0.55 8.60 8.81 2js9A13 GLU 48 HA 0.16 0.08 0.37 -0.75 4.29 4.14 2js9A13 GLU 48 HB2 0.12 0.09 0.02 -0.04 2.09 2.28 2js9A13 GLU 48 HB3 0.14 0.03 -0.12 -0.04 1.99 1.99 2js9A13 GLU 48 HG2 0.11 0.03 -0.02 -0.04 2.34 2.41 2js9A13 GLU 48 HG3 0.11 -0.08 -0.05 -0.04 2.34 2.28 2js9A13 CYS 49 H 0.19 0.36 -0.49 -0.55 8.50 8.01 2js9A13 CYS 49 HA 0.48 -0.03 0.34 -0.75 4.58 4.61 2js9A13 CYS 49 HB2 0.21 0.13 0.22 -0.04 2.97 3.49 2js9A13 CYS 49 HB3 0.40 -0.07 -0.06 -0.04 2.97 3.20 2js9A13 ASP 50 H 0.20 0.60 -0.28 -0.55 8.40 8.37 2js9A13 ASP 50 HA 0.17 0.03 0.53 -0.75 4.63 4.60 2js9A13 ASP 50 HB2 0.14 0.10 0.13 -0.04 2.71 3.04 2js9A13 ASP 50 HB3 0.17 0.07 -0.02 -0.04 2.70 2.89 2js9A13 HIS 51 H 0.25 0.23 -0.50 -0.55 8.41 7.85 2js9A13 HIS 51 HA 0.03 0.13 0.65 -0.75 4.63 4.68 2js9A13 HIS 51 HB2 0.07 0.07 0.13 -0.04 3.26 3.50 2js9A13 HIS 51 HB3 0.06 -0.03 0.12 -0.04 3.20 3.31 2js9A13 HIS 51 HD2 0.01 -0.02 0.02 -0.04 6.97 6.95 2js9A13 HIS 51 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2js9A13 TYR 52 H 0.13 0.15 -0.76 -0.55 8.29 7.27 2js9A13 TYR 52 HA -0.09 0.14 0.77 -0.75 4.56 4.63 2js9A13 TYR 52 HB2 0.02 0.21 -0.05 -0.04 3.06 3.20 2js9A13 TYR 52 HB3 -0.46 0.13 0.10 -0.04 2.98 2.72 2js9A13 TYR 52 HD2 -0.45 0.06 -0.13 -0.04 7.15 6.58 2js9A13 TYR 52 HE2 0.04 -0.02 -0.27 -0.04 6.85 6.56 2js9A13 VAL 53 H -0.17 0.46 0.08 -0.55 8.24 8.06 2js9A13 VAL 53 HA -0.39 -0.03 0.42 -0.75 4.13 3.38 2js9A13 VAL 53 HB -0.09 -0.13 0.32 -0.04 2.12 2.18 2js9A13 VAL 53 HG13 -0.23 0.09 0.20 -0.04 0.97 0.99 2js9A13 VAL 53 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.85 2js9A13 ASN 54 H -0.14 0.14 -1.01 -0.55 8.53 6.98 2js9A13 ASN 54 HA -0.13 0.06 0.82 -0.75 4.76 4.75 2js9A13 ASN 54 HB2 -0.08 0.02 -0.10 -0.04 2.88 2.69 2js9A13 ASN 54 HB3 -0.12 0.07 0.19 -0.04 2.79 2.89 2js9A13 ASN 54 HD21 -0.05 0.03 0.00 -0.04 7.03 6.97 2js9A13 ASN 54 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.64 2js9A13 SER 55 H -0.21 -0.21 0.02 -0.55 8.46 7.51 2js9A13 SER 55 HA -0.14 0.05 0.36 -0.75 4.49 4.00 2js9A13 SER 55 HB2 -0.15 0.14 -0.47 -0.04 3.95 3.43 2js9A13 SER 55 HB3 -0.12 -0.00 0.02 -0.04 3.93 3.78 2js9A13 LYS 56 H -0.41 0.48 0.24 -0.55 8.42 8.18 2js9A13 LYS 56 HA -0.31 0.22 0.90 -0.75 4.32 4.38 2js9A13 LYS 56 HB2 -2.11 0.04 0.08 -0.04 1.87 -0.16 2js9A13 LYS 56 HB3 -0.73 -0.05 0.18 -0.04 1.79 1.15 2js9A13 LYS 56 HG2 -0.26 -0.05 -0.50 -0.04 1.46 0.61 2js9A13 LYS 56 HG3 -0.11 0.01 -0.03 -0.04 1.46 1.30 2js9A13 LYS 56 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2js9A13 LYS 56 HD3 -0.16 -0.05 0.12 -0.04 1.68 1.56 2js9A13 LYS 56 HE2 -0.08 0.08 0.06 -0.04 2.99 3.00 2js9A13 LYS 56 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.80 2js9A13 VAL 57 H -0.30 -0.16 0.12 -0.55 8.24 7.36 2js9A13 VAL 57 HA -0.17 0.13 0.86 -0.75 4.13 4.20 2js9A13 VAL 57 HB -0.21 0.14 0.10 -0.04 2.12 2.10 2js9A13 VAL 57 HG13 -0.10 -0.00 -0.05 -0.04 0.97 0.78 2js9A13 VAL 57 HG23 -0.21 -0.00 -0.01 -0.04 0.95 0.68 2js9A13 ASP 58 H -0.14 -0.00 0.06 -0.55 8.40 7.77 2js9A13 ASP 58 HA -0.06 0.07 0.32 -0.75 4.63 4.21 2js9A13 ASP 58 HB2 -0.10 -0.07 0.09 -0.04 2.71 2.59 2js9A13 ASP 58 HB3 -0.08 0.10 -0.12 -0.04 2.70 2.56 2js9A13 PRO 59 HA -0.28 0.17 0.43 -0.51 4.44 4.25 2js9A13 PRO 59 HB2 -0.26 0.08 -0.08 -0.04 2.28 1.98 2js9A13 PRO 59 HB3 -0.27 0.09 0.00 -0.04 2.02 1.81 2js9A13 PRO 59 HG2 -0.19 0.02 -0.06 -0.04 2.03 1.75 2js9A13 PRO 59 HG3 -0.17 0.29 -0.02 -0.04 2.03 2.09 2js9A13 PRO 59 HD2 -0.18 -0.21 -0.87 -0.04 3.68 2.38 2js9A13 PRO 59 HD3 -0.14 0.13 -0.14 -0.04 3.65 3.45 2js9A13 ILE 60 H -0.11 0.23 -0.35 -0.55 8.25 7.47 2js9A13 ILE 60 HA 0.05 -0.00 0.36 -0.75 4.18 3.84 2js9A13 ILE 60 HB -0.05 0.13 0.40 -0.04 1.89 2.32 2js9A13 ILE 60 HG12 0.04 -0.20 0.13 -0.04 1.49 1.42 2js9A13 ILE 60 HG13 -0.09 0.09 0.21 -0.04 1.21 1.38 2js9A13 ILE 60 HG23 0.10 -0.03 -0.02 -0.04 0.93 0.94 2js9A13 ILE 60 HD13 0.07 -0.00 0.16 -0.04 0.88 1.06 2js9A13 ILE 61 H 0.03 0.73 -0.05 -0.55 8.25 8.41 2js9A13 ILE 61 HA 0.25 -0.05 0.36 -0.75 4.18 3.99 2js9A13 ILE 61 HB 0.00 0.15 -0.02 -0.04 1.89 1.98 2js9A13 ILE 61 HG12 0.11 -0.10 0.01 -0.04 1.49 1.47 2js9A13 ILE 61 HG13 -0.03 0.20 0.06 -0.04 1.21 1.40 2js9A13 ILE 61 HG23 -0.09 -0.02 -0.02 -0.04 0.93 0.76 2js9A13 ILE 61 HD13 -0.23 -0.03 -0.01 -0.04 0.88 0.58 2js9A13 HIS 62 H 0.17 0.13 -1.14 -0.55 8.41 7.03 2js9A13 HIS 62 HA 0.02 0.00 0.42 -0.75 4.63 4.32 2js9A13 HIS 62 HB2 -0.00 -0.09 0.14 -0.04 3.26 3.27 2js9A13 HIS 62 HB3 -0.01 0.02 0.41 -0.04 3.20 3.57 2js9A13 HIS 62 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.87 2js9A13 HIS 62 HE1 0.00 -0.03 -0.11 -0.04 7.75 7.57 2js9A13 GLU 63 H 0.29 0.61 -0.16 -0.55 8.60 8.79 2js9A13 GLU 63 HA -0.17 0.10 0.65 -0.75 4.29 4.11 2js9A13 GLU 63 HB2 0.22 0.12 0.19 -0.04 2.09 2.57 2js9A13 GLU 63 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.94 2js9A13 GLU 63 HG2 0.19 0.06 -0.05 -0.04 2.34 2.50 2js9A13 GLU 63 HG3 0.11 0.01 -0.03 -0.04 2.34 2.39 2js9A13 LEU 64 H 0.10 0.35 0.05 -0.55 8.37 8.32 2js9A13 LEU 64 HA -0.03 0.27 0.27 -0.75 4.35 4.11 2js9A13 LEU 64 HB2 0.16 -0.01 0.07 -0.04 1.64 1.82 2js9A13 LEU 64 HB3 -0.24 0.02 -0.04 -0.04 1.64 1.34 2js9A13 LEU 64 HG 0.07 0.01 -0.03 -0.04 1.64 1.65 2js9A13 LEU 64 HD13 0.11 -0.04 -0.02 -0.04 0.93 0.94 2js9A13 LEU 64 HD23 -0.04 0.03 -0.34 -0.04 0.89 0.49 2js9A13 GLU 65 H 0.11 0.40 -0.47 -0.55 8.60 8.10 2js9A13 GLU 65 HA 0.08 0.01 0.37 -0.75 4.29 3.99 2js9A13 GLU 65 HB2 0.06 0.10 0.08 -0.04 2.09 2.30 2js9A13 GLU 65 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 2js9A13 GLU 65 HG2 0.35 -0.09 -0.02 -0.04 2.34 2.54 2js9A13 GLU 65 HG3 0.17 0.06 0.00 -0.04 2.34 2.53 2js9A13 GLY 66 H -0.04 0.15 -0.34 -0.55 8.43 7.64 2js9A13 GLY 66 HA2 -0.05 -0.02 0.39 -0.51 4.01 3.83 2js9A13 GLY 66 HA3 -0.09 -0.07 0.44 -0.51 4.01 3.77 2js9A13 GLY 67 H -0.04 0.04 0.13 -0.55 8.43 8.02 2js9A13 GLY 67 HA2 -0.03 0.19 0.42 -0.51 4.01 4.08 2js9A13 GLY 67 HA3 -0.02 -0.04 0.32 -0.51 4.01 3.76 2js9A13 THR 68 H -0.03 0.37 0.05 -0.55 8.28 8.13 2js9A13 THR 68 HA -0.01 0.16 0.79 -0.75 4.39 4.58 2js9A13 THR 68 HB 0.00 -0.05 -0.18 -0.04 4.32 4.05 2js9A13 THR 68 HG23 0.02 0.07 -0.13 -0.04 1.22 1.14 2js9A13 ALA 69 H -0.00 0.06 0.04 -0.55 8.40 7.95 2js9A13 ALA 69 HA -0.03 0.31 0.69 -0.75 4.34 4.56 2js9A13 ALA 69 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2js9A13 PRO 70 HA 0.03 0.10 0.54 -0.51 4.44 4.60 2js9A13 PRO 70 HB2 0.02 0.07 -0.02 -0.04 2.28 2.30 2js9A13 PRO 70 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2js9A13 PRO 70 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 2js9A13 PRO 70 HG3 -0.02 0.13 0.04 -0.04 2.03 2.14 2js9A13 PRO 70 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2js9A13 PRO 70 HD3 -0.03 0.25 0.19 -0.04 3.65 4.02 2js9A13 LYS 71 H 0.01 0.23 -0.08 -0.55 8.42 8.03 2js9A13 LYS 71 HA 0.03 0.15 0.61 -0.75 4.32 4.35 2js9A13 LYS 71 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2js9A13 LYS 71 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 2js9A13 LYS 71 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 2js9A13 LYS 71 HG3 0.01 0.04 0.10 -0.04 1.46 1.58 2js9A13 LYS 71 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 2js9A13 LYS 71 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 2js9A13 LYS 71 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2js9A13 LYS 71 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2js9A13 ASP 72 H 0.03 0.16 -0.95 -0.55 8.40 7.09 2js9A13 ASP 72 HA 0.02 0.16 0.53 -0.75 4.63 4.58 2js9A13 ASP 72 HB2 0.01 -0.16 -0.19 -0.04 2.71 2.34 2js9A13 ASP 72 HB3 0.02 0.06 -0.09 -0.04 2.70 2.65 2js9A13 VAL 73 H 0.04 0.35 -0.04 -0.55 8.24 8.03 2js9A13 VAL 73 HA 0.06 0.10 0.30 -0.75 4.13 3.84 2js9A13 VAL 73 HB 0.06 -0.04 0.26 -0.04 2.12 2.36 2js9A13 VAL 73 HG13 0.09 0.01 0.07 -0.04 0.97 1.10 2js9A13 VAL 73 HG23 0.05 0.24 0.03 -0.04 0.95 1.23 2js9A13 CYS 74 H 0.07 0.17 0.03 -0.55 8.50 8.22 2js9A13 CYS 74 HA 0.05 0.12 0.31 -0.75 4.58 4.31 2js9A13 CYS 74 HB2 0.08 -0.04 -0.31 -0.04 2.97 2.67 2js9A13 CYS 74 HB3 0.11 0.09 0.05 -0.04 2.97 3.19 2js9A13 THR 75 H 0.05 0.00 -0.50 -0.55 8.28 7.28 2js9A13 THR 75 HA 0.04 0.33 0.36 -0.75 4.39 4.35 2js9A13 THR 75 HB 0.03 0.06 0.05 -0.04 4.32 4.43 2js9A13 THR 75 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 2js9A13 LYS 76 H 0.03 0.62 0.13 -0.55 8.42 8.65 2js9A13 LYS 76 HA 0.03 0.02 0.44 -0.75 4.32 4.05 2js9A13 LYS 76 HB2 0.03 -0.07 0.13 -0.04 1.87 1.92 2js9A13 LYS 76 HB3 0.04 0.06 0.07 -0.04 1.79 1.92 2js9A13 LYS 76 HG2 0.03 0.02 0.15 -0.04 1.46 1.61 2js9A13 LYS 76 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2js9A13 LYS 76 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2js9A13 LYS 76 HD3 0.06 0.03 -0.15 -0.04 1.68 1.58 2js9A13 LYS 76 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 2js9A13 LYS 76 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2js9A13 LEU 77 H 0.04 0.45 -0.66 -0.55 8.37 7.66 2js9A13 LEU 77 HA 0.03 0.05 0.53 -0.75 4.35 4.20 2js9A13 LEU 77 HB2 0.04 0.00 -0.08 -0.04 1.64 1.56 2js9A13 LEU 77 HB3 0.00 -0.11 0.09 -0.04 1.64 1.59 2js9A13 LEU 77 HG -0.02 -0.13 -0.18 -0.04 1.64 1.26 2js9A13 LEU 77 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.84 2js9A13 LEU 77 HD23 0.17 -0.05 -0.16 -0.04 0.89 0.82 2js9A13 ASN 78 H 0.03 0.67 -0.42 -0.55 8.53 8.27 2js9A13 ASN 78 HA 0.03 0.05 0.30 -0.75 4.76 4.39 2js9A13 ASN 78 HB2 0.01 0.03 -0.48 -0.04 2.88 2.41 2js9A13 ASN 78 HB3 0.02 -0.05 0.15 -0.04 2.79 2.86 2js9A13 ASN 78 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 2js9A13 ASN 78 HD22 0.01 -0.05 0.00 -0.04 7.74 7.67 2js9A13 GLU 79 H 0.04 0.58 -0.65 -0.55 8.60 8.02 2js9A13 GLU 79 HA 0.06 0.18 0.55 -0.75 4.29 4.32 2js9A13 GLU 79 HB2 0.04 0.11 -0.00 -0.04 2.09 2.20 2js9A13 GLU 79 HB3 0.10 -0.18 -0.09 -0.04 1.99 1.77 2js9A13 GLU 79 HG2 0.05 0.11 -0.01 -0.04 2.34 2.46 2js9A13 GLU 79 HG3 0.05 -0.04 0.03 -0.04 2.34 2.33 2js9A13 CYS 80 H 0.05 0.34 -0.63 -0.55 8.50 7.71 2js9A13 CYS 80 HA 0.05 -0.05 0.81 -0.75 4.58 4.64 2js9A13 CYS 80 HB2 0.06 -0.22 -0.17 -0.04 2.97 2.59 2js9A13 CYS 80 HB3 0.04 0.11 -0.17 -0.04 2.97 2.91 2js9A13 PRO 81 HA 0.04 -0.02 0.16 -0.51 4.44 4.11 2js9A13 PRO 81 HB2 0.03 0.06 0.04 -0.04 2.28 2.36 2js9A13 PRO 81 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2js9A13 PRO 81 HG2 0.02 0.07 0.03 -0.04 2.03 2.11 2js9A13 PRO 81 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 2js9A13 PRO 81 HD2 0.03 0.16 0.08 -0.04 3.68 3.90 2js9A13 PRO 81 HD3 0.02 0.11 0.18 -0.04 3.65 3.92