============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 8 1.000 5.255 -5.481 2.552 -99.200 -91.000 TYR 25 0.840 0.477 12.144 4.285 -99.200 -91.000 PHE 27 1.000 -3.616 4.482 -1.648 -99.200 -91.000 TRP 31 1.040 -10.052 -7.065 -0.720 -99.200 -91.000 TRP6 31 1.020 -10.461 -5.201 -2.170 -99.200 -91.000 TYR 53 0.840 -16.633 -5.958 3.516 -99.200 -91.000 TYR 56 0.840 -2.306 -3.853 7.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA9 MET 1 HA 0.01 -0.08 0.22 -0.75 4.52 3.91 1jgkA9 MET 1 HB2 0.01 -0.14 0.11 -0.04 2.15 2.09 1jgkA9 MET 1 HB3 0.01 0.02 0.09 -0.04 2.03 2.11 1jgkA9 MET 1 HG2 0.01 0.02 0.03 -0.04 2.63 2.65 1jgkA9 MET 1 HG3 0.02 -0.06 -0.20 -0.04 2.56 2.27 1jgkA9 MET 1 HE3 0.02 -0.04 0.05 -0.04 2.10 2.08 1jgkA9 LYS 2 H 0.01 0.05 0.16 -0.55 8.42 8.09 1jgkA9 LYS 2 HA 0.02 0.10 0.67 -0.75 4.32 4.35 1jgkA9 LYS 2 HB2 0.01 -0.11 -0.18 -0.04 1.87 1.54 1jgkA9 LYS 2 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 1jgkA9 LYS 2 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 1jgkA9 LYS 2 HG3 0.01 0.17 0.24 -0.04 1.46 1.84 1jgkA9 LYS 2 HD2 0.01 0.10 -0.13 -0.04 1.69 1.62 1jgkA9 LYS 2 HD3 0.01 -0.14 -0.34 -0.04 1.68 1.16 1jgkA9 LYS 2 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.83 1jgkA9 LYS 2 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.81 1jgkA9 CYS 3 H 0.01 0.58 0.10 -0.55 8.50 8.64 1jgkA9 CYS 3 HA 0.01 0.35 0.89 -0.75 4.58 5.08 1jgkA9 CYS 3 HB2 0.02 0.09 -0.39 -0.04 2.97 2.66 1jgkA9 CYS 3 HB3 0.01 -0.14 -0.14 -0.04 2.97 2.66 1jgkA9 LYS 4 H 0.01 0.29 0.17 -0.55 8.42 8.33 1jgkA9 LYS 4 HA 0.00 0.19 0.86 -0.75 4.32 4.61 1jgkA9 LYS 4 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 1jgkA9 LYS 4 HB3 0.01 -0.07 0.18 -0.04 1.79 1.87 1jgkA9 LYS 4 HG2 0.01 -0.12 -0.41 -0.04 1.46 0.89 1jgkA9 LYS 4 HG3 -0.00 0.25 -0.16 -0.04 1.46 1.50 1jgkA9 LYS 4 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1jgkA9 LYS 4 HD3 -0.01 -0.07 -0.08 -0.04 1.68 1.48 1jgkA9 LYS 4 HE2 -0.02 -0.09 -0.09 -0.04 2.99 2.75 1jgkA9 LYS 4 HE3 -0.01 0.11 -0.10 -0.04 2.99 2.95 1jgkA9 ILE 5 H -0.00 0.24 -0.04 -0.55 8.25 7.89 1jgkA9 ILE 5 HA -0.01 0.07 0.56 -0.75 4.18 4.04 1jgkA9 ILE 5 HB -0.01 -0.07 0.00 -0.04 1.89 1.77 1jgkA9 ILE 5 HG12 -0.01 0.10 -0.07 -0.04 1.49 1.46 1jgkA9 ILE 5 HG13 -0.02 -0.01 -0.12 -0.04 1.21 1.02 1jgkA9 ILE 5 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.72 1jgkA9 ILE 5 HD13 -0.05 0.00 -0.25 -0.04 0.88 0.55 1jgkA9 CYS 6 H 0.02 0.23 0.08 -0.55 8.50 8.28 1jgkA9 CYS 6 HA 0.01 -0.08 0.56 -0.75 4.58 4.32 1jgkA9 CYS 6 HB2 0.01 0.16 -0.58 -0.04 2.97 2.52 1jgkA9 CYS 6 HB3 0.03 0.06 -0.02 -0.04 2.97 2.99 1jgkA9 ASN 7 H 0.04 0.17 0.10 -0.55 8.53 8.29 1jgkA9 ASN 7 HA 0.17 0.10 0.53 -0.75 4.76 4.80 1jgkA9 ASN 7 HB2 0.06 0.19 -0.11 -0.04 2.88 2.97 1jgkA9 ASN 7 HB3 0.09 0.07 0.01 -0.04 2.79 2.92 1jgkA9 ASN 7 HD21 0.03 -0.30 0.01 -0.04 7.03 6.72 1jgkA9 ASN 7 HD22 0.02 0.05 -0.08 -0.04 7.74 7.70 1jgkA9 PHE 8 H 0.42 0.17 0.03 -0.55 8.34 8.41 1jgkA9 PHE 8 HA 0.02 0.04 0.50 -0.75 4.62 4.42 1jgkA9 PHE 8 HB2 0.04 0.02 0.08 -0.04 3.15 3.26 1jgkA9 PHE 8 HB3 0.04 0.06 -0.04 -0.04 3.06 3.07 1jgkA9 PHE 8 HD2 0.02 -0.07 -0.10 -0.04 7.28 7.08 1jgkA9 PHE 8 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 1jgkA9 PHE 8 HZ 0.01 0.02 -0.05 -0.04 7.32 7.25 1jgkA9 ASP 9 H -0.01 0.14 0.16 -0.55 8.40 8.14 1jgkA9 ASP 9 HA 0.03 0.01 0.34 -0.75 4.63 4.26 1jgkA9 ASP 9 HB2 0.12 -0.10 -0.32 -0.04 2.71 2.36 1jgkA9 ASP 9 HB3 0.10 0.30 0.15 -0.04 2.70 3.20 1jgkA9 THR 10 H 0.03 0.09 -0.66 -0.55 8.28 7.19 1jgkA9 THR 10 HA 0.02 0.06 0.26 -0.75 4.39 3.98 1jgkA9 THR 10 HB 0.04 0.30 0.09 -0.04 4.32 4.71 1jgkA9 THR 10 HG23 0.07 0.02 -0.31 -0.04 1.22 0.96 1jgkA9 CYS 11 H -0.01 0.10 0.05 -0.55 8.50 8.09 1jgkA9 CYS 11 HA 0.01 -0.14 0.58 -0.75 4.58 4.28 1jgkA9 CYS 11 HB2 -0.04 -0.02 0.22 -0.04 2.97 3.09 1jgkA9 CYS 11 HB3 -0.03 0.09 0.15 -0.04 2.97 3.14 1jgkA9 ARG 12 H 0.01 0.25 0.29 -0.55 8.46 8.46 1jgkA9 ARG 12 HA 0.00 0.17 0.63 -0.75 4.34 4.39 1jgkA9 ARG 12 HB2 0.01 -0.01 0.12 -0.04 1.90 1.97 1jgkA9 ARG 12 HB3 0.01 0.01 0.04 -0.04 1.80 1.81 1jgkA9 ARG 12 HG2 0.01 0.02 -0.11 -0.04 1.67 1.54 1jgkA9 ARG 12 HG3 0.01 0.09 -0.12 -0.04 1.67 1.62 1jgkA9 ARG 12 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1jgkA9 ARG 12 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1jgkA9 ALA 13 H 0.01 -0.12 -0.02 -0.55 8.40 7.72 1jgkA9 ALA 13 HA 0.00 0.22 0.74 -0.75 4.34 4.55 1jgkA9 ALA 13 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 1jgkA9 GLY 14 H 0.00 0.04 0.26 -0.55 8.43 8.18 1jgkA9 GLY 14 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 1jgkA9 GLY 14 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 1jgkA9 GLU 15 H -0.00 0.32 0.13 -0.55 8.60 8.50 1jgkA9 GLU 15 HA -0.00 0.23 0.76 -0.75 4.29 4.52 1jgkA9 GLU 15 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.05 1jgkA9 GLU 15 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 1jgkA9 GLU 15 HG2 -0.00 0.13 -0.21 -0.04 2.34 2.21 1jgkA9 GLU 15 HG3 -0.00 -0.14 -0.31 -0.04 2.34 1.85 1jgkA9 LEU 16 H 0.00 0.27 0.20 -0.55 8.37 8.30 1jgkA9 LEU 16 HA 0.00 0.22 0.85 -0.75 4.35 4.67 1jgkA9 LEU 16 HB2 0.00 0.06 -0.27 -0.04 1.64 1.40 1jgkA9 LEU 16 HB3 0.00 0.00 -0.08 -0.04 1.64 1.53 1jgkA9 LEU 16 HG 0.01 0.11 -0.18 -0.04 1.64 1.53 1jgkA9 LEU 16 HD13 0.01 -0.03 -0.41 -0.04 0.93 0.45 1jgkA9 LEU 16 HD23 0.00 0.00 -0.15 -0.04 0.89 0.70 1jgkA9 LYS 17 H 0.01 0.54 0.22 -0.55 8.42 8.64 1jgkA9 LYS 17 HA 0.01 0.19 0.76 -0.75 4.32 4.52 1jgkA9 LYS 17 HB2 0.00 -0.04 -0.18 -0.04 1.87 1.61 1jgkA9 LYS 17 HB3 0.01 0.05 0.14 -0.04 1.79 1.96 1jgkA9 LYS 17 HG2 0.01 -0.02 0.15 -0.04 1.46 1.56 1jgkA9 LYS 17 HG3 0.01 0.08 0.08 -0.04 1.46 1.59 1jgkA9 LYS 17 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1jgkA9 LYS 17 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1jgkA9 LYS 17 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1jgkA9 LYS 17 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1jgkA9 VAL 18 H 0.01 0.21 0.18 -0.55 8.24 8.10 1jgkA9 VAL 18 HA 0.02 0.14 0.91 -0.75 4.13 4.44 1jgkA9 VAL 18 HB 0.02 0.02 -0.04 -0.04 2.12 2.09 1jgkA9 VAL 18 HG13 0.01 0.05 -0.11 -0.04 0.97 0.87 1jgkA9 VAL 18 HG23 0.01 0.00 0.04 -0.04 0.95 0.97 1jgkA9 CYS 19 H 0.04 0.13 -0.10 -0.55 8.50 8.02 1jgkA9 CYS 19 HA 0.04 0.06 0.51 -0.75 4.58 4.44 1jgkA9 CYS 19 HB2 0.05 -0.00 -0.61 -0.04 2.97 2.36 1jgkA9 CYS 19 HB3 0.09 -0.13 -0.02 -0.04 2.97 2.87 1jgkA9 ALA 20 H 0.07 0.11 0.05 -0.55 8.40 8.08 1jgkA9 ALA 20 HA 0.16 0.16 0.49 -0.75 4.34 4.40 1jgkA9 ALA 20 HB3 0.05 -0.02 0.12 -0.04 1.41 1.51 1jgkA9 SER 21 H 0.08 0.45 0.43 -0.55 8.46 8.87 1jgkA9 SER 21 HA 0.04 0.19 0.66 -0.75 4.49 4.62 1jgkA9 SER 21 HB2 0.03 0.02 -0.34 -0.04 3.95 3.62 1jgkA9 SER 21 HB3 0.03 -0.01 -0.09 -0.04 3.93 3.82 1jgkA9 GLY 22 H 0.09 0.09 0.11 -0.55 8.43 8.18 1jgkA9 GLY 22 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 1jgkA9 GLY 22 HA3 0.03 0.21 0.78 -0.51 4.01 4.53 1jgkA9 GLU 23 H 0.04 -0.06 -0.07 -0.55 8.60 7.97 1jgkA9 GLU 23 HA -0.02 0.20 0.82 -0.75 4.29 4.54 1jgkA9 GLU 23 HB2 0.00 0.04 -0.06 -0.04 2.09 2.04 1jgkA9 GLU 23 HB3 0.01 -0.00 0.20 -0.04 1.99 2.16 1jgkA9 GLU 23 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1jgkA9 GLU 23 HG3 -0.04 0.04 -0.26 -0.04 2.34 2.03 1jgkA9 LYS 24 H -0.01 0.23 0.20 -0.55 8.42 8.29 1jgkA9 LYS 24 HA -0.50 0.19 0.68 -0.75 4.32 3.94 1jgkA9 LYS 24 HB2 -0.13 0.02 -0.11 -0.04 1.87 1.62 1jgkA9 LYS 24 HB3 -0.13 0.05 -0.25 -0.04 1.79 1.42 1jgkA9 LYS 24 HG2 -0.02 -0.11 -0.01 -0.04 1.46 1.27 1jgkA9 LYS 24 HG3 0.02 0.01 -0.23 -0.04 1.46 1.22 1jgkA9 LYS 24 HD2 0.03 0.18 -0.46 -0.04 1.69 1.40 1jgkA9 LYS 24 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.45 1jgkA9 LYS 24 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1jgkA9 LYS 24 HE3 0.02 0.02 -0.00 -0.04 2.99 3.00 1jgkA9 TYR 25 H -0.33 0.42 0.23 -0.55 8.29 8.06 1jgkA9 TYR 25 HA 0.03 0.04 0.87 -0.75 4.56 4.75 1jgkA9 TYR 25 HB2 0.05 -0.04 0.03 -0.04 3.06 3.05 1jgkA9 TYR 25 HB3 0.03 0.25 -0.02 -0.04 2.98 3.20 1jgkA9 TYR 25 HD2 0.01 0.05 -0.34 -0.04 7.15 6.83 1jgkA9 TYR 25 HE2 0.00 0.00 -0.13 -0.04 6.85 6.69 1jgkA9 CYS 26 H 0.15 0.49 0.36 -0.55 8.50 8.95 1jgkA9 CYS 26 HA 0.08 0.19 0.79 -0.75 4.58 4.88 1jgkA9 CYS 26 HB2 0.05 0.09 0.11 -0.04 2.97 3.18 1jgkA9 CYS 26 HB3 -0.00 -0.10 0.12 -0.04 2.97 2.94 1jgkA9 PHE 27 H 0.21 0.11 0.07 -0.55 8.34 8.19 1jgkA9 PHE 27 HA -0.03 0.33 0.91 -0.75 4.62 5.07 1jgkA9 PHE 27 HB2 -0.04 0.02 -0.15 -0.04 3.15 2.95 1jgkA9 PHE 27 HB3 -0.00 -0.04 -0.14 -0.04 3.06 2.84 1jgkA9 PHE 27 HD2 -0.03 0.01 -0.23 -0.04 7.28 6.99 1jgkA9 PHE 27 HE2 -0.02 -0.00 -0.24 -0.04 7.38 7.08 1jgkA9 PHE 27 HZ -0.00 0.05 -0.12 -0.04 7.32 7.21 1jgkA9 LYS 28 H -0.08 0.63 0.40 -0.55 8.42 8.81 1jgkA9 LYS 28 HA -0.30 0.26 1.14 -0.75 4.32 4.66 1jgkA9 LYS 28 HB2 -0.17 0.03 0.13 -0.04 1.87 1.82 1jgkA9 LYS 28 HB3 -0.16 -0.05 0.01 -0.04 1.79 1.55 1jgkA9 LYS 28 HG2 -0.23 -0.01 0.02 -0.04 1.46 1.21 1jgkA9 LYS 28 HG3 -0.26 -0.10 0.12 -0.04 1.46 1.18 1jgkA9 LYS 28 HD2 -0.34 0.06 -0.36 -0.04 1.69 1.01 1jgkA9 LYS 28 HD3 -0.30 -0.06 -0.09 -0.04 1.68 1.19 1jgkA9 LYS 28 HE2 -0.38 -0.00 -0.09 -0.04 2.99 2.48 1jgkA9 LYS 28 HE3 -0.65 0.03 -0.14 -0.04 2.99 2.18 1jgkA9 GLU 29 H -0.11 0.62 0.43 -0.55 8.60 8.99 1jgkA9 GLU 29 HA -0.17 0.33 0.84 -0.75 4.29 4.54 1jgkA9 GLU 29 HB2 -0.12 -0.02 -0.20 -0.04 2.09 1.71 1jgkA9 GLU 29 HB3 0.01 0.00 -0.35 -0.04 1.99 1.61 1jgkA9 GLU 29 HG2 0.01 -0.08 0.20 -0.04 2.34 2.42 1jgkA9 GLU 29 HG3 0.06 -0.01 -0.19 -0.04 2.34 2.16 1jgkA9 SER 30 H -0.08 0.35 0.04 -0.55 8.46 8.22 1jgkA9 SER 30 HA 0.09 0.35 1.24 -0.75 4.49 5.41 1jgkA9 SER 30 HB2 0.09 -0.02 0.03 -0.04 3.95 4.01 1jgkA9 SER 30 HB3 0.12 0.07 0.17 -0.04 3.93 4.25 1jgkA9 TRP 31 H 0.30 0.37 0.16 -0.55 7.97 8.26 1jgkA9 TRP 31 HA 0.07 0.22 0.70 -0.75 4.62 4.85 1jgkA9 TRP 31 HB2 0.04 -0.03 0.06 -0.04 3.23 3.25 1jgkA9 TRP 31 HB3 0.04 -0.07 0.08 -0.04 3.23 3.24 1jgkA9 TRP 31 HD1 0.07 0.24 -0.10 -0.04 7.22 7.39 1jgkA9 TRP 31 HE1 0.06 -0.03 -0.05 -0.04 10.20 10.14 1jgkA9 TRP 31 HE3 0.02 -0.01 -0.11 -0.04 7.59 7.45 1jgkA9 TRP 31 HZ2 -0.06 -0.02 -0.05 -0.04 7.44 7.27 1jgkA9 TRP 31 HZ3 0.01 -0.00 -0.08 -0.04 7.13 7.02 1jgkA9 TRP 31 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 1jgkA9 ARG 32 H 0.25 0.57 0.44 -0.55 8.46 9.17 1jgkA9 ARG 32 HA 0.15 -0.02 0.69 -0.75 4.34 4.41 1jgkA9 ARG 32 HB2 0.11 -0.01 0.25 -0.04 1.90 2.21 1jgkA9 ARG 32 HB3 0.13 0.04 0.24 -0.04 1.80 2.17 1jgkA9 ARG 32 HG2 0.08 0.02 0.02 -0.04 1.67 1.75 1jgkA9 ARG 32 HG3 0.05 -0.06 0.01 -0.04 1.67 1.64 1jgkA9 ARG 32 HD2 0.04 -0.05 -0.03 -0.04 3.22 3.14 1jgkA9 ARG 32 HD3 0.07 0.02 -0.10 -0.04 3.22 3.17 1jgkA9 GLU 33 H 0.12 0.31 0.32 -0.55 8.60 8.80 1jgkA9 GLU 33 HA 0.09 0.15 0.81 -0.75 4.29 4.59 1jgkA9 GLU 33 HB2 0.05 0.04 0.13 -0.04 2.09 2.27 1jgkA9 GLU 33 HB3 0.03 -0.08 0.04 -0.04 1.99 1.94 1jgkA9 GLU 33 HG2 -0.00 -0.17 0.11 -0.04 2.34 2.24 1jgkA9 GLU 33 HG3 -0.03 0.05 0.04 -0.04 2.34 2.37 1jgkA9 ALA 34 H 0.03 0.15 0.17 -0.55 8.40 8.20 1jgkA9 ALA 34 HA 0.03 0.12 0.48 -0.75 4.34 4.22 1jgkA9 ALA 34 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1jgkA9 ARG 35 H 0.02 0.04 -0.31 -0.55 8.46 7.66 1jgkA9 ARG 35 HA 0.02 0.22 0.83 -0.75 4.34 4.65 1jgkA9 ARG 35 HB2 0.01 -0.03 -0.09 -0.04 1.90 1.75 1jgkA9 ARG 35 HB3 0.00 -0.00 0.07 -0.04 1.80 1.83 1jgkA9 ARG 35 HG2 0.01 0.03 0.18 -0.04 1.67 1.84 1jgkA9 ARG 35 HG3 0.01 0.01 0.06 -0.04 1.67 1.70 1jgkA9 ARG 35 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 1jgkA9 ARG 35 HD3 0.00 0.00 0.05 -0.04 3.22 3.24 1jgkA9 GLY 36 H 0.03 0.27 -0.33 -0.55 8.43 7.86 1jgkA9 GLY 36 HA2 0.04 -0.00 0.31 -0.51 4.01 3.85 1jgkA9 GLY 36 HA3 0.03 0.24 0.85 -0.51 4.01 4.63 1jgkA9 THR 37 H 0.06 0.17 0.19 -0.55 8.28 8.15 1jgkA9 THR 37 HA 0.12 0.18 1.17 -0.75 4.39 5.11 1jgkA9 THR 37 HB 0.09 -0.05 0.02 -0.04 4.32 4.33 1jgkA9 THR 37 HG23 0.08 -0.01 0.05 -0.04 1.22 1.30 1jgkA9 ARG 38 H 0.18 0.57 0.36 -0.55 8.46 9.02 1jgkA9 ARG 38 HA 0.09 0.21 0.91 -0.75 4.34 4.80 1jgkA9 ARG 38 HB2 0.10 0.01 0.07 -0.04 1.90 2.04 1jgkA9 ARG 38 HB3 0.16 -0.03 0.00 -0.04 1.80 1.89 1jgkA9 ARG 38 HG2 0.06 0.08 0.06 -0.04 1.67 1.82 1jgkA9 ARG 38 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.63 1jgkA9 ARG 38 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 1jgkA9 ARG 38 HD3 0.09 0.05 0.07 -0.04 3.22 3.39 1jgkA9 ILE 39 H 0.10 0.23 0.26 -0.55 8.25 8.28 1jgkA9 ILE 39 HA 0.08 0.40 1.20 -0.75 4.18 5.10 1jgkA9 ILE 39 HB 0.12 -0.07 0.13 -0.04 1.89 2.02 1jgkA9 ILE 39 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.40 1jgkA9 ILE 39 HG13 0.10 0.22 -0.73 -0.04 1.21 0.76 1jgkA9 ILE 39 HG23 0.01 -0.02 0.05 -0.04 0.93 0.92 1jgkA9 ILE 39 HD13 0.16 0.01 -0.11 -0.04 0.88 0.90 1jgkA9 GLU 40 H 0.00 0.53 0.47 -0.55 8.60 9.06 1jgkA9 GLU 40 HA 0.01 0.16 0.85 -0.75 4.29 4.56 1jgkA9 GLU 40 HB2 0.10 -0.01 -0.29 -0.04 2.09 1.85 1jgkA9 GLU 40 HB3 0.04 -0.03 0.01 -0.04 1.99 1.96 1jgkA9 GLU 40 HG2 -0.01 -0.05 0.22 -0.04 2.34 2.46 1jgkA9 GLU 40 HG3 0.05 0.02 0.11 -0.04 2.34 2.47 1jgkA9 ARG 41 H -0.08 0.17 0.25 -0.55 8.46 8.25 1jgkA9 ARG 41 HA -0.36 0.27 0.97 -0.75 4.34 4.46 1jgkA9 ARG 41 HB2 -0.09 -0.08 0.08 -0.04 1.90 1.78 1jgkA9 ARG 41 HB3 -0.15 0.01 0.09 -0.04 1.80 1.71 1jgkA9 ARG 41 HG2 -0.12 0.10 -0.13 -0.04 1.67 1.48 1jgkA9 ARG 41 HG3 -0.02 0.09 -0.30 -0.04 1.67 1.40 1jgkA9 ARG 41 HD2 0.08 -0.03 -0.12 -0.04 3.22 3.10 1jgkA9 ARG 41 HD3 0.00 -0.06 0.06 -0.04 3.22 3.18 1jgkA9 GLY 42 H -0.40 0.24 0.13 -0.55 8.43 7.85 1jgkA9 GLY 42 HA2 -0.12 0.03 0.31 -0.51 4.01 3.72 1jgkA9 GLY 42 HA3 -0.30 0.07 0.49 -0.51 4.01 3.76 1jgkA9 CYS 43 H 0.22 0.20 0.10 -0.55 8.50 8.47 1jgkA9 CYS 43 HA 0.15 0.21 0.92 -0.75 4.58 5.10 1jgkA9 CYS 43 HB2 0.07 -0.08 0.05 -0.04 2.97 2.97 1jgkA9 CYS 43 HB3 0.07 0.00 0.08 -0.04 2.97 3.08 1jgkA9 ALA 44 H 0.36 0.66 0.36 -0.55 8.40 9.23 1jgkA9 ALA 44 HA -0.04 0.16 0.60 -0.75 4.34 4.31 1jgkA9 ALA 44 HB3 -0.38 -0.01 -0.08 -0.04 1.41 0.90 1jgkA9 ALA 45 H -0.19 0.09 0.20 -0.55 8.40 7.95 1jgkA9 ALA 45 HA -0.07 0.13 0.60 -0.75 4.34 4.25 1jgkA9 ALA 45 HB3 -0.39 0.02 0.02 -0.04 1.41 1.02 1jgkA9 THR 46 H -0.22 -0.05 0.15 -0.55 8.28 7.60 1jgkA9 THR 46 HA -0.09 0.20 0.59 -0.75 4.39 4.34 1jgkA9 THR 46 HB -0.22 -0.01 -0.03 -0.04 4.32 4.02 1jgkA9 THR 46 HG23 -0.09 0.03 -0.01 -0.04 1.22 1.11 1jgkA9 CYS 47 H -0.15 -0.13 -0.19 -0.55 8.50 7.48 1jgkA9 CYS 47 HA -0.04 -0.05 0.21 -0.75 4.58 3.95 1jgkA9 CYS 47 HB2 -0.00 0.15 -0.11 -0.04 2.97 2.96 1jgkA9 CYS 47 HB3 0.01 0.02 -0.00 -0.04 2.97 2.95 1jgkA9 PRO 48 HA -0.06 0.14 0.37 -0.51 4.44 4.38 1jgkA9 PRO 48 HB2 -0.08 0.03 0.15 -0.04 2.28 2.33 1jgkA9 PRO 48 HB3 -0.09 0.00 0.04 -0.04 2.02 1.93 1jgkA9 PRO 48 HG2 -0.08 0.07 -0.12 -0.04 2.03 1.86 1jgkA9 PRO 48 HG3 -0.11 0.01 -0.06 -0.04 2.03 1.83 1jgkA9 PRO 48 HD2 -0.05 0.06 -0.01 -0.04 3.68 3.63 1jgkA9 PRO 48 HD3 -0.19 -0.01 -0.08 -0.04 3.65 3.33 1jgkA9 LYS 49 H -0.05 0.09 0.15 -0.55 8.42 8.06 1jgkA9 LYS 49 HA -0.02 0.23 0.80 -0.75 4.32 4.58 1jgkA9 LYS 49 HB2 -0.00 -0.05 0.20 -0.04 1.87 1.98 1jgkA9 LYS 49 HB3 -0.01 0.10 -0.14 -0.04 1.79 1.70 1jgkA9 LYS 49 HG2 -0.02 -0.09 0.00 -0.04 1.46 1.31 1jgkA9 LYS 49 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 1jgkA9 LYS 49 HD2 -0.01 0.06 -0.04 -0.04 1.69 1.65 1jgkA9 LYS 49 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 1jgkA9 LYS 49 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1jgkA9 LYS 49 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1jgkA9 GLY 50 H 0.00 0.24 0.19 -0.55 8.43 8.32 1jgkA9 GLY 50 HA2 0.05 0.09 0.52 -0.51 4.01 4.16 1jgkA9 GLY 50 HA3 -0.01 0.00 0.40 -0.51 4.01 3.89 1jgkA9 SER 51 H 0.02 -0.07 0.03 -0.55 8.46 7.88 1jgkA9 SER 51 HA -0.03 0.14 0.41 -0.75 4.49 4.26 1jgkA9 SER 51 HB2 -0.02 0.24 0.33 -0.04 3.95 4.45 1jgkA9 SER 51 HB3 -0.03 -0.11 -0.36 -0.04 3.93 3.38 1jgkA9 VAL 52 H -0.30 0.16 0.15 -0.55 8.24 7.70 1jgkA9 VAL 52 HA -0.11 0.23 0.69 -0.75 4.13 4.18 1jgkA9 VAL 52 HB -0.60 -0.04 0.14 -0.04 2.12 1.58 1jgkA9 VAL 52 HG13 -0.15 0.03 -0.06 -0.04 0.97 0.75 1jgkA9 VAL 52 HG23 -0.15 0.03 -0.01 -0.04 0.95 0.79 1jgkA9 TYR 53 H -0.58 -0.01 0.07 -0.55 8.29 7.22 1jgkA9 TYR 53 HA 0.14 0.14 0.37 -0.75 4.56 4.46 1jgkA9 TYR 53 HB2 -0.02 -0.11 0.01 -0.04 3.06 2.89 1jgkA9 TYR 53 HB3 0.24 0.09 0.04 -0.04 2.98 3.31 1jgkA9 TYR 53 HD2 0.06 0.01 0.02 -0.04 7.15 7.21 1jgkA9 TYR 53 HE2 0.04 0.04 -0.01 -0.04 6.85 6.89 1jgkA9 GLY 54 H 0.05 -0.15 -0.73 -0.55 8.43 7.05 1jgkA9 GLY 54 HA2 0.03 0.07 0.23 -0.51 4.01 3.83 1jgkA9 GLY 54 HA3 0.10 0.18 0.65 -0.51 4.01 4.44 1jgkA9 LEU 55 H -0.03 -0.15 -0.05 -0.55 8.37 7.59 1jgkA9 LEU 55 HA -0.35 0.28 0.64 -0.75 4.35 4.17 1jgkA9 LEU 55 HB2 -0.15 -0.22 0.15 -0.04 1.64 1.38 1jgkA9 LEU 55 HB3 -0.25 0.11 0.05 -0.04 1.64 1.51 1jgkA9 LEU 55 HG -0.67 0.02 -0.05 -0.04 1.64 0.90 1jgkA9 LEU 55 HD13 -1.22 0.02 -0.19 -0.04 0.93 -0.50 1jgkA9 LEU 55 HD23 -0.91 -0.04 -0.40 -0.04 0.89 -0.51 1jgkA9 TYR 56 H 0.07 0.76 0.05 -0.55 8.29 8.62 1jgkA9 TYR 56 HA -0.06 0.08 0.50 -0.75 4.56 4.32 1jgkA9 TYR 56 HB2 -0.04 0.00 0.04 -0.04 3.06 3.02 1jgkA9 TYR 56 HB3 -0.05 -0.00 0.25 -0.04 2.98 3.14 1jgkA9 TYR 56 HD2 -0.06 0.00 -0.02 -0.04 7.15 7.03 1jgkA9 TYR 56 HE2 -0.08 0.00 -0.09 -0.04 6.85 6.64 1jgkA9 VAL 57 H -0.03 0.28 0.17 -0.55 8.24 8.11 1jgkA9 VAL 57 HA -0.23 0.39 1.10 -0.75 4.13 4.63 1jgkA9 VAL 57 HB -0.06 0.08 -0.11 -0.04 2.12 1.99 1jgkA9 VAL 57 HG13 0.04 0.04 -0.15 -0.04 0.97 0.86 1jgkA9 VAL 57 HG23 -0.12 -0.03 -0.37 -0.04 0.95 0.39 1jgkA9 LEU 58 H -0.14 0.56 0.31 -0.55 8.37 8.55 1jgkA9 LEU 58 HA -0.05 0.10 0.62 -0.75 4.35 4.26 1jgkA9 LEU 58 HB2 -0.41 -0.01 -0.50 -0.04 1.64 0.68 1jgkA9 LEU 58 HB3 -0.17 -0.04 -0.08 -0.04 1.64 1.32 1jgkA9 LEU 58 HG -0.02 -0.01 0.09 -0.04 1.64 1.65 1jgkA9 LEU 58 HD13 0.03 0.02 0.06 -0.04 0.93 1.00 1jgkA9 LEU 58 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 1jgkA9 CYS 59 H 0.02 0.19 0.14 -0.55 8.50 8.30 1jgkA9 CYS 59 HA 0.11 0.22 0.80 -0.75 4.58 4.96 1jgkA9 CYS 59 HB2 0.12 0.04 0.04 -0.04 2.97 3.13 1jgkA9 CYS 59 HB3 0.24 0.03 -0.13 -0.04 2.97 3.07 1jgkA9 CYS 60 H 0.07 0.55 0.26 -0.55 8.50 8.83 1jgkA9 CYS 60 HA -0.04 0.17 0.88 -0.75 4.58 4.85 1jgkA9 CYS 60 HB2 -0.01 0.02 -0.04 -0.04 2.97 2.90 1jgkA9 CYS 60 HB3 0.01 0.32 0.18 -0.04 2.97 3.44 1jgkA9 THR 61 H -0.06 0.19 0.00 -0.55 8.28 7.87 1jgkA9 THR 61 HA 0.02 -0.14 0.63 -0.75 4.39 4.15 1jgkA9 THR 61 HB -0.33 0.10 -0.25 -0.04 4.32 3.80 1jgkA9 THR 61 HG23 -0.29 0.03 -0.06 -0.04 1.22 0.86 1jgkA9 THR 62 H -0.01 0.15 -0.29 -0.55 8.28 7.58 1jgkA9 THR 62 HA -0.01 0.11 0.57 -0.75 4.39 4.31 1jgkA9 THR 62 HB -0.02 -0.06 0.04 -0.04 4.32 4.25 1jgkA9 THR 62 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1jgkA9 ASP 63 H 0.01 0.14 0.05 -0.55 8.40 8.05 1jgkA9 ASP 63 HA 0.01 0.03 0.45 -0.75 4.63 4.37 1jgkA9 ASP 63 HB2 0.00 -0.04 -0.45 -0.04 2.71 2.18 1jgkA9 ASP 63 HB3 0.01 0.09 0.11 -0.04 2.70 2.86 1jgkA9 ASP 64 H 0.01 0.16 0.18 -0.55 8.40 8.20 1jgkA9 ASP 64 HA 0.02 0.00 0.46 -0.75 4.63 4.35 1jgkA9 ASP 64 HB2 0.02 0.19 -0.46 -0.04 2.71 2.41 1jgkA9 ASP 64 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 1jgkA9 CYS 65 H 0.02 0.65 0.40 -0.55 8.50 9.03 1jgkA9 CYS 65 HA 0.02 0.15 0.53 -0.75 4.58 4.53 1jgkA9 CYS 65 HB2 0.01 0.01 0.16 -0.04 2.97 3.11 1jgkA9 CYS 65 HB3 0.03 0.02 0.09 -0.04 2.97 3.07 1jgkA9 ASN 66 H 0.02 0.13 -1.27 -0.55 8.53 6.86 1jgkA9 ASN 66 HA 0.02 -0.12 -0.01 -0.75 4.76 3.90 1jgkA9 ASN 66 HB2 0.02 0.41 -0.35 -0.04 2.88 2.91 1jgkA9 ASN 66 HB3 0.04 -0.20 -0.16 -0.04 2.79 2.43 1jgkA9 ASN 66 HD21 0.02 0.11 -0.04 -0.04 7.03 7.08 1jgkA9 ASN 66 HD22 0.01 0.04 0.06 -0.04 7.74 7.81