============================================================================= 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 0.666 -12.472 -5.814 -99.200 -91.000 TYR 25 0.840 1.780 11.385 5.257 -99.200 -91.000 PHE 27 1.000 -4.691 3.062 1.626 -99.200 -91.000 TRP 31 1.040 -9.692 -8.355 -1.403 -99.200 -91.000 TRP6 31 1.020 -9.097 -10.346 -2.597 -99.200 -91.000 TYR 53 0.840 -14.562 -10.734 2.039 -99.200 -91.000 TYR 56 0.840 -1.838 -4.310 7.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA8 MET 1 HA 0.02 -0.17 0.26 -0.75 4.52 3.87 1jgkA8 MET 1 HB2 0.02 -0.01 0.10 -0.04 2.15 2.21 1jgkA8 MET 1 HB3 0.03 0.10 0.04 -0.04 2.03 2.16 1jgkA8 MET 1 HG2 0.02 -0.13 0.11 -0.04 2.63 2.58 1jgkA8 MET 1 HG3 0.02 -0.02 0.09 -0.04 2.56 2.60 1jgkA8 MET 1 HE3 0.04 -0.07 0.04 -0.04 2.10 2.07 1jgkA8 LYS 2 H 0.02 0.03 0.16 -0.55 8.42 8.07 1jgkA8 LYS 2 HA 0.02 0.14 0.87 -0.75 4.32 4.60 1jgkA8 LYS 2 HB2 0.01 -0.17 -0.06 -0.04 1.87 1.61 1jgkA8 LYS 2 HB3 0.01 0.14 0.11 -0.04 1.79 2.02 1jgkA8 LYS 2 HG2 0.01 0.24 -0.17 -0.04 1.46 1.50 1jgkA8 LYS 2 HG3 0.01 -0.12 -0.68 -0.04 1.46 0.63 1jgkA8 LYS 2 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 1jgkA8 LYS 2 HD3 0.01 -0.07 -0.11 -0.04 1.68 1.47 1jgkA8 LYS 2 HE2 0.01 0.03 -0.14 -0.04 2.99 2.85 1jgkA8 LYS 2 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 1jgkA8 CYS 3 H 0.02 0.48 0.00 -0.55 8.50 8.45 1jgkA8 CYS 3 HA 0.02 0.25 0.70 -0.75 4.58 4.80 1jgkA8 CYS 3 HB2 0.04 -0.18 -0.50 -0.04 2.97 2.29 1jgkA8 CYS 3 HB3 0.03 0.00 -0.19 -0.04 2.97 2.78 1jgkA8 LYS 4 H 0.02 0.70 0.25 -0.55 8.42 8.83 1jgkA8 LYS 4 HA 0.01 0.03 0.52 -0.75 4.32 4.13 1jgkA8 LYS 4 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 1jgkA8 LYS 4 HB3 0.01 -0.01 0.08 -0.04 1.79 1.84 1jgkA8 LYS 4 HG2 0.01 -0.05 -0.35 -0.04 1.46 1.03 1jgkA8 LYS 4 HG3 0.01 0.01 -0.25 -0.04 1.46 1.19 1jgkA8 LYS 4 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1jgkA8 LYS 4 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1jgkA8 LYS 4 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1jgkA8 LYS 4 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1jgkA8 ILE 5 H 0.01 0.39 -0.31 -0.55 8.25 7.79 1jgkA8 ILE 5 HA 0.01 0.09 0.78 -0.75 4.18 4.31 1jgkA8 ILE 5 HB 0.01 0.23 0.28 -0.04 1.89 2.37 1jgkA8 ILE 5 HG12 0.01 -0.09 -0.06 -0.04 1.49 1.31 1jgkA8 ILE 5 HG13 0.01 -0.04 -0.39 -0.04 1.21 0.76 1jgkA8 ILE 5 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1jgkA8 ILE 5 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1jgkA8 CYS 6 H 0.01 0.17 0.02 -0.55 8.50 8.15 1jgkA8 CYS 6 HA 0.02 -0.10 0.71 -0.75 4.58 4.45 1jgkA8 CYS 6 HB2 0.01 0.04 -0.06 -0.04 2.97 2.92 1jgkA8 CYS 6 HB3 0.02 0.21 -0.09 -0.04 2.97 3.07 1jgkA8 ASN 7 H 0.05 0.97 0.37 -0.55 8.53 9.37 1jgkA8 ASN 7 HA 0.04 0.07 0.45 -0.75 4.76 4.57 1jgkA8 ASN 7 HB2 0.13 -0.00 0.08 -0.04 2.88 3.05 1jgkA8 ASN 7 HB3 0.06 0.26 -0.38 -0.04 2.79 2.68 1jgkA8 ASN 7 HD21 0.17 0.05 -0.13 -0.04 7.03 7.08 1jgkA8 ASN 7 HD22 0.06 0.00 -0.18 -0.04 7.74 7.57 1jgkA8 PHE 8 H 0.01 0.15 0.16 -0.55 8.34 8.11 1jgkA8 PHE 8 HA 0.01 0.06 0.37 -0.75 4.62 4.31 1jgkA8 PHE 8 HB2 0.00 -0.04 -0.51 -0.04 3.15 2.57 1jgkA8 PHE 8 HB3 0.00 0.00 0.30 -0.04 3.06 3.32 1jgkA8 PHE 8 HD2 0.01 -0.02 0.02 -0.04 7.28 7.25 1jgkA8 PHE 8 HE2 0.02 0.01 0.04 -0.04 7.38 7.40 1jgkA8 PHE 8 HZ 0.03 0.01 0.04 -0.04 7.32 7.35 1jgkA8 ASP 9 H -0.01 0.05 -0.16 -0.55 8.40 7.73 1jgkA8 ASP 9 HA -0.02 -0.00 0.30 -0.75 4.63 4.15 1jgkA8 ASP 9 HB2 0.07 -0.04 -0.75 -0.04 2.71 1.95 1jgkA8 ASP 9 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 1jgkA8 THR 10 H 0.09 0.75 -0.41 -0.55 8.28 8.16 1jgkA8 THR 10 HA 0.02 0.18 0.76 -0.75 4.39 4.60 1jgkA8 THR 10 HB 0.02 -0.14 0.13 -0.04 4.32 4.29 1jgkA8 THR 10 HG23 0.02 0.03 -0.03 -0.04 1.22 1.21 1jgkA8 CYS 11 H 0.02 0.22 0.06 -0.55 8.50 8.25 1jgkA8 CYS 11 HA 0.03 -0.04 0.92 -0.75 4.58 4.73 1jgkA8 CYS 11 HB2 0.01 0.05 0.04 -0.04 2.97 3.03 1jgkA8 CYS 11 HB3 0.01 0.08 0.17 -0.04 2.97 3.19 1jgkA8 ARG 12 H 0.04 0.31 -0.36 -0.55 8.46 7.89 1jgkA8 ARG 12 HA 0.00 0.08 0.32 -0.75 4.34 4.00 1jgkA8 ARG 12 HB2 0.02 0.02 -0.02 -0.04 1.90 1.88 1jgkA8 ARG 12 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 1jgkA8 ARG 12 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.58 1jgkA8 ARG 12 HG3 0.01 0.06 0.01 -0.04 1.67 1.71 1jgkA8 ARG 12 HD2 -0.07 0.02 0.01 -0.04 3.22 3.13 1jgkA8 ARG 12 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 1jgkA8 ALA 13 H 0.03 -0.14 -0.68 -0.55 8.40 7.07 1jgkA8 ALA 13 HA 0.01 0.16 0.61 -0.75 4.34 4.38 1jgkA8 ALA 13 HB3 0.03 0.01 -0.05 -0.04 1.41 1.35 1jgkA8 GLY 14 H 0.02 -0.09 -0.03 -0.55 8.43 7.78 1jgkA8 GLY 14 HA2 0.01 -0.07 0.23 -0.51 4.01 3.67 1jgkA8 GLY 14 HA3 0.01 0.07 0.33 -0.51 4.01 3.90 1jgkA8 GLU 15 H 0.01 0.41 -0.17 -0.55 8.60 8.30 1jgkA8 GLU 15 HA 0.01 0.17 0.64 -0.75 4.29 4.35 1jgkA8 GLU 15 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1jgkA8 GLU 15 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 1jgkA8 GLU 15 HG2 0.01 -0.03 0.00 -0.04 2.34 2.29 1jgkA8 GLU 15 HG3 0.01 0.12 -0.05 -0.04 2.34 2.38 1jgkA8 LEU 16 H 0.01 0.36 0.16 -0.55 8.37 8.35 1jgkA8 LEU 16 HA 0.01 0.29 0.98 -0.75 4.35 4.88 1jgkA8 LEU 16 HB2 0.01 -0.12 -0.06 -0.04 1.64 1.43 1jgkA8 LEU 16 HB3 0.01 0.05 0.08 -0.04 1.64 1.74 1jgkA8 LEU 16 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 1jgkA8 LEU 16 HD13 0.01 -0.04 -0.24 -0.04 0.93 0.62 1jgkA8 LEU 16 HD23 0.01 0.00 -0.24 -0.04 0.89 0.62 1jgkA8 LYS 17 H 0.02 0.47 0.20 -0.55 8.42 8.55 1jgkA8 LYS 17 HA 0.01 0.14 0.59 -0.75 4.32 4.31 1jgkA8 LYS 17 HB2 0.01 0.07 -0.42 -0.04 1.87 1.49 1jgkA8 LYS 17 HB3 0.01 0.05 0.11 -0.04 1.79 1.93 1jgkA8 LYS 17 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1jgkA8 LYS 17 HG3 0.01 0.02 0.16 -0.04 1.46 1.61 1jgkA8 LYS 17 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1jgkA8 LYS 17 HD3 0.01 0.15 0.11 -0.04 1.68 1.91 1jgkA8 LYS 17 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1jgkA8 LYS 17 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1jgkA8 VAL 18 H 0.01 0.17 0.18 -0.55 8.24 8.05 1jgkA8 VAL 18 HA 0.02 0.26 0.96 -0.75 4.13 4.62 1jgkA8 VAL 18 HB 0.02 0.06 0.00 -0.04 2.12 2.15 1jgkA8 VAL 18 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 1jgkA8 VAL 18 HG23 0.01 -0.01 0.07 -0.04 0.95 0.98 1jgkA8 CYS 19 H 0.03 0.31 -0.20 -0.55 8.50 8.09 1jgkA8 CYS 19 HA 0.03 0.10 0.50 -0.75 4.58 4.46 1jgkA8 CYS 19 HB2 0.04 0.13 -0.35 -0.04 2.97 2.74 1jgkA8 CYS 19 HB3 0.05 -0.09 -0.18 -0.04 2.97 2.70 1jgkA8 ALA 20 H 0.06 0.15 -0.02 -0.55 8.40 8.04 1jgkA8 ALA 20 HA 0.08 0.04 0.47 -0.75 4.34 4.18 1jgkA8 ALA 20 HB3 0.10 0.04 0.24 -0.04 1.41 1.76 1jgkA8 SER 21 H 0.04 0.12 0.36 -0.55 8.46 8.43 1jgkA8 SER 21 HA 0.03 0.24 0.84 -0.75 4.49 4.84 1jgkA8 SER 21 HB2 0.02 0.11 0.07 -0.04 3.95 4.10 1jgkA8 SER 21 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.85 1jgkA8 GLY 22 H 0.03 -0.11 0.04 -0.55 8.43 7.84 1jgkA8 GLY 22 HA2 0.02 0.21 0.69 -0.51 4.01 4.42 1jgkA8 GLY 22 HA3 0.01 0.01 0.30 -0.51 4.01 3.83 1jgkA8 GLU 23 H -0.01 0.13 0.02 -0.55 8.60 8.20 1jgkA8 GLU 23 HA -0.02 0.20 0.75 -0.75 4.29 4.47 1jgkA8 GLU 23 HB2 -0.09 0.02 0.13 -0.04 2.09 2.11 1jgkA8 GLU 23 HB3 -0.03 0.09 -0.13 -0.04 1.99 1.88 1jgkA8 GLU 23 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.23 1jgkA8 GLU 23 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 1jgkA8 LYS 24 H 0.01 0.20 -0.06 -0.55 8.42 8.01 1jgkA8 LYS 24 HA -0.23 0.15 0.54 -0.75 4.32 4.03 1jgkA8 LYS 24 HB2 0.00 0.01 -0.16 -0.04 1.87 1.68 1jgkA8 LYS 24 HB3 -0.04 0.13 -0.24 -0.04 1.79 1.60 1jgkA8 LYS 24 HG2 0.04 -0.15 0.11 -0.04 1.46 1.41 1jgkA8 LYS 24 HG3 0.04 0.10 -0.29 -0.04 1.46 1.28 1jgkA8 LYS 24 HD2 -0.01 0.08 -0.20 -0.04 1.69 1.53 1jgkA8 LYS 24 HD3 0.02 -0.34 0.09 -0.04 1.68 1.40 1jgkA8 LYS 24 HE2 0.02 0.06 0.04 -0.04 2.99 3.06 1jgkA8 LYS 24 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 1jgkA8 TYR 25 H -0.15 0.55 0.27 -0.55 8.29 8.41 1jgkA8 TYR 25 HA 0.03 0.11 0.92 -0.75 4.56 4.87 1jgkA8 TYR 25 HB2 0.03 -0.01 0.02 -0.04 3.06 3.06 1jgkA8 TYR 25 HB3 0.04 0.12 -0.27 -0.04 2.98 2.83 1jgkA8 TYR 25 HD2 0.01 0.10 -0.40 -0.04 7.15 6.81 1jgkA8 TYR 25 HE2 0.00 0.02 -0.11 -0.04 6.85 6.72 1jgkA8 CYS 26 H 0.16 0.55 0.45 -0.55 8.50 9.11 1jgkA8 CYS 26 HA 0.12 0.13 0.66 -0.75 4.58 4.74 1jgkA8 CYS 26 HB2 0.08 0.31 0.39 -0.04 2.97 3.71 1jgkA8 CYS 26 HB3 0.07 -0.05 0.14 -0.04 2.97 3.10 1jgkA8 PHE 27 H 0.24 0.21 0.38 -0.55 8.34 8.61 1jgkA8 PHE 27 HA 0.06 -0.01 0.51 -0.75 4.62 4.43 1jgkA8 PHE 27 HB2 0.04 -0.09 -0.04 -0.04 3.15 3.02 1jgkA8 PHE 27 HB3 0.03 -0.01 -0.15 -0.04 3.06 2.89 1jgkA8 PHE 27 HD2 0.03 -0.00 -0.22 -0.04 7.28 7.05 1jgkA8 PHE 27 HE2 0.02 -0.05 -0.11 -0.04 7.38 7.21 1jgkA8 PHE 27 HZ 0.03 0.03 -0.17 -0.04 7.32 7.17 1jgkA8 LYS 28 H 0.24 0.50 0.19 -0.55 8.42 8.80 1jgkA8 LYS 28 HA -0.27 0.23 1.07 -0.75 4.32 4.60 1jgkA8 LYS 28 HB2 0.06 0.22 0.21 -0.04 1.87 2.32 1jgkA8 LYS 28 HB3 0.05 -0.06 0.05 -0.04 1.79 1.78 1jgkA8 LYS 28 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.28 1jgkA8 LYS 28 HG3 -0.03 -0.01 -0.08 -0.04 1.46 1.30 1jgkA8 LYS 28 HD2 0.04 0.05 -0.05 -0.04 1.69 1.69 1jgkA8 LYS 28 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 1jgkA8 LYS 28 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1jgkA8 LYS 28 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 1jgkA8 GLU 29 H -0.37 0.80 0.29 -0.55 8.60 8.77 1jgkA8 GLU 29 HA -0.01 0.47 1.01 -0.75 4.29 5.00 1jgkA8 GLU 29 HB2 -0.54 -0.02 -0.18 -0.04 2.09 1.31 1jgkA8 GLU 29 HB3 -0.26 -0.04 0.10 -0.04 1.99 1.75 1jgkA8 GLU 29 HG2 0.09 -0.08 -0.43 -0.04 2.34 1.87 1jgkA8 GLU 29 HG3 0.15 0.04 -0.27 -0.04 2.34 2.22 1jgkA8 SER 30 H 0.18 0.59 0.24 -0.55 8.46 8.92 1jgkA8 SER 30 HA 0.05 0.12 1.04 -0.75 4.49 4.94 1jgkA8 SER 30 HB2 -0.03 0.02 0.07 -0.04 3.95 3.97 1jgkA8 SER 30 HB3 0.10 0.06 0.14 -0.04 3.93 4.19 1jgkA8 TRP 31 H 0.23 0.36 0.24 -0.55 7.97 8.25 1jgkA8 TRP 31 HA -0.00 -0.00 0.59 -0.75 4.62 4.45 1jgkA8 TRP 31 HB2 -0.04 0.00 0.02 -0.04 3.23 3.17 1jgkA8 TRP 31 HB3 -0.08 -0.05 0.15 -0.04 3.23 3.21 1jgkA8 TRP 31 HD1 -0.05 -0.04 0.01 -0.04 7.22 7.09 1jgkA8 TRP 31 HE1 -0.30 -0.03 -0.02 -0.04 10.20 9.80 1jgkA8 TRP 31 HE3 -0.12 -0.17 -0.01 -0.04 7.59 7.25 1jgkA8 TRP 31 HZ2 -0.24 -0.03 -0.08 -0.04 7.44 7.04 1jgkA8 TRP 31 HZ3 -0.11 -0.03 -0.41 -0.04 7.13 6.54 1jgkA8 TRP 31 HH2 -0.11 -0.06 -0.19 -0.04 7.19 6.79 1jgkA8 ARG 32 H -0.38 0.11 0.13 -0.55 8.46 7.77 1jgkA8 ARG 32 HA -0.61 0.13 0.90 -0.75 4.34 4.00 1jgkA8 ARG 32 HB2 -0.18 0.10 -0.01 -0.04 1.90 1.78 1jgkA8 ARG 32 HB3 -0.23 0.05 0.00 -0.04 1.80 1.59 1jgkA8 ARG 32 HG2 -0.20 -0.03 -0.18 -0.04 1.67 1.21 1jgkA8 ARG 32 HG3 -0.08 0.09 -0.02 -0.04 1.67 1.62 1jgkA8 ARG 32 HD2 -0.13 0.04 0.03 -0.04 3.22 3.12 1jgkA8 ARG 32 HD3 -0.14 -0.03 -0.00 -0.04 3.22 3.01 1jgkA8 GLU 33 H -0.54 0.33 0.25 -0.55 8.60 8.09 1jgkA8 GLU 33 HA -0.40 0.06 0.48 -0.75 4.29 3.67 1jgkA8 GLU 33 HB2 -1.95 0.04 -0.58 -0.04 2.09 -0.44 1jgkA8 GLU 33 HB3 -0.44 -0.25 0.09 -0.04 1.99 1.34 1jgkA8 GLU 33 HG2 -1.34 0.04 0.25 -0.04 2.34 1.25 1jgkA8 GLU 33 HG3 -0.40 0.04 0.03 -0.04 2.34 1.97 1jgkA8 ALA 34 H -0.11 0.05 0.20 -0.55 8.40 8.00 1jgkA8 ALA 34 HA -0.05 0.23 0.80 -0.75 4.34 4.57 1jgkA8 ALA 34 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1jgkA8 ARG 35 H -0.01 -0.06 0.12 -0.55 8.46 7.96 1jgkA8 ARG 35 HA 0.03 0.12 0.50 -0.75 4.34 4.23 1jgkA8 ARG 35 HB2 0.14 -0.05 0.08 -0.04 1.90 2.03 1jgkA8 ARG 35 HB3 0.08 0.04 0.03 -0.04 1.80 1.91 1jgkA8 ARG 35 HG2 0.05 0.06 0.01 -0.04 1.67 1.75 1jgkA8 ARG 35 HG3 0.06 -0.11 0.09 -0.04 1.67 1.68 1jgkA8 ARG 35 HD2 0.09 0.01 0.00 -0.04 3.22 3.28 1jgkA8 ARG 35 HD3 0.06 0.03 0.01 -0.04 3.22 3.27 1jgkA8 GLY 36 H -0.07 0.03 -0.19 -0.55 8.43 7.65 1jgkA8 GLY 36 HA2 -0.02 0.15 0.28 -0.51 4.01 3.91 1jgkA8 GLY 36 HA3 0.08 0.02 0.30 -0.51 4.01 3.90 1jgkA8 THR 37 H 0.02 0.24 0.14 -0.55 8.28 8.13 1jgkA8 THR 37 HA -0.47 0.20 0.74 -0.75 4.39 4.11 1jgkA8 THR 37 HB -0.11 -0.06 -0.03 -0.04 4.32 4.08 1jgkA8 THR 37 HG23 -0.14 0.04 -0.14 -0.04 1.22 0.95 1jgkA8 ARG 38 H 0.33 0.69 0.33 -0.55 8.46 9.25 1jgkA8 ARG 38 HA -0.20 0.13 0.88 -0.75 4.34 4.39 1jgkA8 ARG 38 HB2 0.22 -0.00 -0.22 -0.04 1.90 1.85 1jgkA8 ARG 38 HB3 0.17 -0.02 -0.01 -0.04 1.80 1.91 1jgkA8 ARG 38 HG2 -0.08 -0.00 0.05 -0.04 1.67 1.60 1jgkA8 ARG 38 HG3 -0.21 0.02 0.17 -0.04 1.67 1.61 1jgkA8 ARG 38 HD2 -0.14 -0.01 -0.06 -0.04 3.22 2.98 1jgkA8 ARG 38 HD3 -0.14 0.01 -0.03 -0.04 3.22 3.02 1jgkA8 ILE 39 H -0.09 0.18 0.20 -0.55 8.25 7.99 1jgkA8 ILE 39 HA 0.01 0.23 1.10 -0.75 4.18 4.76 1jgkA8 ILE 39 HB -0.05 -0.01 -0.20 -0.04 1.89 1.59 1jgkA8 ILE 39 HG12 -0.04 0.06 -0.32 -0.04 1.49 1.16 1jgkA8 ILE 39 HG13 -0.02 0.06 -0.20 -0.04 1.21 1.01 1jgkA8 ILE 39 HG23 -0.05 -0.03 0.06 -0.04 0.93 0.86 1jgkA8 ILE 39 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 1jgkA8 GLU 40 H -0.05 0.77 0.39 -0.55 8.60 9.16 1jgkA8 GLU 40 HA -0.06 0.14 0.94 -0.75 4.29 4.55 1jgkA8 GLU 40 HB2 -0.06 -0.06 0.07 -0.04 2.09 2.00 1jgkA8 GLU 40 HB3 -0.12 0.01 0.06 -0.04 1.99 1.90 1jgkA8 GLU 40 HG2 -0.06 -0.01 0.18 -0.04 2.34 2.41 1jgkA8 GLU 40 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.24 1jgkA8 ARG 41 H -0.06 0.12 0.19 -0.55 8.46 8.16 1jgkA8 ARG 41 HA -0.16 0.37 1.06 -0.75 4.34 4.85 1jgkA8 ARG 41 HB2 -0.03 -0.01 0.04 -0.04 1.90 1.86 1jgkA8 ARG 41 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.84 1jgkA8 ARG 41 HG2 -0.03 0.02 -0.11 -0.04 1.67 1.51 1jgkA8 ARG 41 HG3 -0.06 -0.01 -0.89 -0.04 1.67 0.67 1jgkA8 ARG 41 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 1jgkA8 ARG 41 HD3 -0.01 -0.11 -0.16 -0.04 3.22 2.90 1jgkA8 GLY 42 H 0.00 0.21 0.19 -0.55 8.43 8.28 1jgkA8 GLY 42 HA2 0.03 0.02 0.31 -0.51 4.01 3.85 1jgkA8 GLY 42 HA3 0.04 0.18 0.79 -0.51 4.01 4.51 1jgkA8 CYS 43 H 0.06 0.20 0.16 -0.55 8.50 8.37 1jgkA8 CYS 43 HA 0.11 0.18 0.83 -0.75 4.58 4.95 1jgkA8 CYS 43 HB2 0.04 0.01 0.12 -0.04 2.97 3.10 1jgkA8 CYS 43 HB3 0.05 0.01 -0.14 -0.04 2.97 2.85 1jgkA8 ALA 44 H 0.12 0.89 0.36 -0.55 8.40 9.22 1jgkA8 ALA 44 HA 0.00 0.16 0.63 -0.75 4.34 4.37 1jgkA8 ALA 44 HB3 0.07 -0.04 -0.03 -0.04 1.41 1.36 1jgkA8 ALA 45 H -0.11 0.05 0.20 -0.55 8.40 8.00 1jgkA8 ALA 45 HA -0.15 0.15 0.62 -0.75 4.34 4.20 1jgkA8 ALA 45 HB3 -0.21 0.03 -0.07 -0.04 1.41 1.12 1jgkA8 THR 46 H -0.19 -0.14 0.18 -0.55 8.28 7.57 1jgkA8 THR 46 HA -0.11 0.27 0.86 -0.75 4.39 4.65 1jgkA8 THR 46 HB -0.12 0.06 -0.09 -0.04 4.32 4.13 1jgkA8 THR 46 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.06 1jgkA8 CYS 47 H -0.45 -0.19 0.02 -0.55 8.50 7.33 1jgkA8 CYS 47 HA -0.94 -0.04 0.29 -0.75 4.58 3.14 1jgkA8 CYS 47 HB2 -0.14 0.17 -0.04 -0.04 2.97 2.92 1jgkA8 CYS 47 HB3 -0.17 0.00 -0.06 -0.04 2.97 2.71 1jgkA8 PRO 48 HA -0.07 0.14 0.37 -0.51 4.44 4.38 1jgkA8 PRO 48 HB2 0.02 0.03 0.15 -0.04 2.28 2.44 1jgkA8 PRO 48 HB3 -0.03 0.00 0.06 -0.04 2.02 2.01 1jgkA8 PRO 48 HG2 0.12 0.09 -0.07 -0.04 2.03 2.12 1jgkA8 PRO 48 HG3 0.03 0.01 -0.01 -0.04 2.03 2.02 1jgkA8 PRO 48 HD2 -0.55 0.06 0.06 -0.04 3.68 3.21 1jgkA8 PRO 48 HD3 -0.40 0.00 0.01 -0.04 3.65 3.23 1jgkA8 LYS 49 H 0.01 0.06 0.12 -0.55 8.42 8.06 1jgkA8 LYS 49 HA 0.00 0.25 0.88 -0.75 4.32 4.70 1jgkA8 LYS 49 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 1jgkA8 LYS 49 HB3 0.01 -0.05 0.23 -0.04 1.79 1.93 1jgkA8 LYS 49 HG2 -0.02 0.11 0.01 -0.04 1.46 1.53 1jgkA8 LYS 49 HG3 -0.02 0.01 -0.11 -0.04 1.46 1.30 1jgkA8 LYS 49 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1jgkA8 LYS 49 HD3 -0.01 -0.03 0.07 -0.04 1.68 1.67 1jgkA8 LYS 49 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1jgkA8 LYS 49 HE3 -0.02 0.05 0.01 -0.04 2.99 2.99 1jgkA8 GLY 50 H 0.02 0.14 0.18 -0.55 8.43 8.23 1jgkA8 GLY 50 HA2 0.08 0.22 0.96 -0.51 4.01 4.76 1jgkA8 GLY 50 HA3 0.06 -0.09 0.45 -0.51 4.01 3.92 1jgkA8 SER 51 H 0.07 -0.01 0.20 -0.55 8.46 8.17 1jgkA8 SER 51 HA 0.01 0.09 0.39 -0.75 4.49 4.23 1jgkA8 SER 51 HB2 0.03 0.08 -0.72 -0.04 3.95 3.31 1jgkA8 SER 51 HB3 0.02 -0.03 -0.10 -0.04 3.93 3.78 1jgkA8 VAL 52 H -0.04 0.18 0.07 -0.55 8.24 7.90 1jgkA8 VAL 52 HA -0.12 0.06 0.37 -0.75 4.13 3.68 1jgkA8 VAL 52 HB -0.20 0.13 -0.14 -0.04 2.12 1.87 1jgkA8 VAL 52 HG13 -0.64 0.04 -0.02 -0.04 0.97 0.31 1jgkA8 VAL 52 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.78 1jgkA8 TYR 53 H -0.23 0.22 0.43 -0.55 8.29 8.16 1jgkA8 TYR 53 HA -0.07 0.03 0.37 -0.75 4.56 4.14 1jgkA8 TYR 53 HB2 -0.01 -0.13 0.26 -0.04 3.06 3.15 1jgkA8 TYR 53 HB3 -0.19 0.24 0.03 -0.04 2.98 3.02 1jgkA8 TYR 53 HD2 0.01 0.01 0.07 -0.04 7.15 7.20 1jgkA8 TYR 53 HE2 0.06 -0.02 0.04 -0.04 6.85 6.89 1jgkA8 GLY 54 H 0.14 0.05 -0.03 -0.55 8.43 8.04 1jgkA8 GLY 54 HA2 0.05 -0.08 0.18 -0.51 4.01 3.65 1jgkA8 GLY 54 HA3 0.04 0.29 0.85 -0.51 4.01 4.68 1jgkA8 LEU 55 H 0.09 -0.13 0.21 -0.55 8.37 8.00 1jgkA8 LEU 55 HA 0.11 0.23 0.64 -0.75 4.35 4.59 1jgkA8 LEU 55 HB2 0.12 -0.08 0.23 -0.04 1.64 1.87 1jgkA8 LEU 55 HB3 0.15 0.07 -0.13 -0.04 1.64 1.70 1jgkA8 LEU 55 HG 0.20 -0.03 0.03 -0.04 1.64 1.80 1jgkA8 LEU 55 HD13 0.20 -0.02 0.12 -0.04 0.93 1.18 1jgkA8 LEU 55 HD23 0.22 0.02 -0.08 -0.04 0.89 1.01 1jgkA8 TYR 56 H 0.20 0.61 0.31 -0.55 8.29 8.86 1jgkA8 TYR 56 HA 0.05 0.09 0.53 -0.75 4.56 4.48 1jgkA8 TYR 56 HB2 0.01 0.09 0.16 -0.04 3.06 3.27 1jgkA8 TYR 56 HB3 0.02 -0.19 0.32 -0.04 2.98 3.08 1jgkA8 TYR 56 HD2 0.02 -0.02 -0.10 -0.04 7.15 7.01 1jgkA8 TYR 56 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1jgkA8 VAL 57 H -0.11 0.23 0.16 -0.55 8.24 7.98 1jgkA8 VAL 57 HA 0.35 0.11 0.72 -0.75 4.13 4.55 1jgkA8 VAL 57 HB 0.01 0.01 0.15 -0.04 2.12 2.24 1jgkA8 VAL 57 HG13 0.04 -0.04 -0.20 -0.04 0.97 0.73 1jgkA8 VAL 57 HG23 0.23 -0.02 -0.42 -0.04 0.95 0.70 1jgkA8 LEU 58 H 0.39 0.49 0.23 -0.55 8.37 8.93 1jgkA8 LEU 58 HA 0.06 0.10 0.69 -0.75 4.35 4.44 1jgkA8 LEU 58 HB2 -0.03 0.06 -0.29 -0.04 1.64 1.34 1jgkA8 LEU 58 HB3 0.22 0.02 0.06 -0.04 1.64 1.89 1jgkA8 LEU 58 HG 0.11 0.06 -0.29 -0.04 1.64 1.48 1jgkA8 LEU 58 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.95 1jgkA8 LEU 58 HD23 0.18 -0.02 -0.09 -0.04 0.89 0.91 1jgkA8 CYS 59 H 0.13 0.19 0.10 -0.55 8.50 8.37 1jgkA8 CYS 59 HA 0.28 0.25 0.88 -0.75 4.58 5.23 1jgkA8 CYS 59 HB2 0.15 0.03 -0.00 -0.04 2.97 3.11 1jgkA8 CYS 59 HB3 0.22 0.07 -0.20 -0.04 2.97 3.03 1jgkA8 CYS 60 H 0.14 0.63 0.19 -0.55 8.50 8.91 1jgkA8 CYS 60 HA -0.03 0.17 0.84 -0.75 4.58 4.81 1jgkA8 CYS 60 HB2 0.01 0.00 0.07 -0.04 2.97 3.01 1jgkA8 CYS 60 HB3 0.02 0.04 -0.01 -0.04 2.97 2.98 1jgkA8 THR 61 H -0.11 0.30 0.19 -0.55 8.28 8.12 1jgkA8 THR 61 HA -0.00 0.31 0.12 -0.75 4.39 4.07 1jgkA8 THR 61 HB -0.12 0.05 -0.08 -0.04 4.32 4.13 1jgkA8 THR 61 HG23 -0.77 0.00 -0.19 -0.04 1.22 0.21 1jgkA8 THR 62 H -0.01 0.08 0.06 -0.55 8.28 7.86 1jgkA8 THR 62 HA -0.01 -0.01 0.43 -0.75 4.39 4.04 1jgkA8 THR 62 HB -0.05 0.20 0.34 -0.04 4.32 4.77 1jgkA8 THR 62 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 1jgkA8 ASP 63 H 0.00 0.08 0.11 -0.55 8.40 8.05 1jgkA8 ASP 63 HA 0.00 0.01 0.42 -0.75 4.63 4.30 1jgkA8 ASP 63 HB2 -0.00 -0.04 -0.25 -0.04 2.71 2.37 1jgkA8 ASP 63 HB3 -0.01 0.26 0.16 -0.04 2.70 3.07 1jgkA8 ASP 64 H 0.01 0.15 0.08 -0.55 8.40 8.09 1jgkA8 ASP 64 HA 0.01 0.00 0.40 -0.75 4.63 4.29 1jgkA8 ASP 64 HB2 0.00 -0.00 -0.51 -0.04 2.71 2.16 1jgkA8 ASP 64 HB3 0.01 0.04 0.22 -0.04 2.70 2.92 1jgkA8 CYS 65 H 0.01 0.75 0.24 -0.55 8.50 8.96 1jgkA8 CYS 65 HA 0.03 0.13 0.61 -0.75 4.58 4.60 1jgkA8 CYS 65 HB2 0.02 0.05 0.03 -0.04 2.97 3.03 1jgkA8 CYS 65 HB3 0.02 -0.11 -0.58 -0.04 2.97 2.25 1jgkA8 ASN 66 H 0.02 0.13 -1.08 -0.55 8.53 7.05 1jgkA8 ASN 66 HA 0.03 -0.20 0.28 -0.75 4.76 4.12 1jgkA8 ASN 66 HB2 0.01 -0.08 -0.06 -0.04 2.88 2.71 1jgkA8 ASN 66 HB3 0.02 0.16 0.11 -0.04 2.79 3.04 1jgkA8 ASN 66 HD21 0.01 0.02 0.18 -0.04 7.03 7.19 1jgkA8 ASN 66 HD22 0.01 0.16 0.14 -0.04 7.74 8.01