============================================================================= 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 5.296 -4.331 1.424 -99.200 -91.000 TYR 25 0.840 0.641 11.894 4.258 -99.200 -91.000 PHE 27 1.000 -5.011 3.080 -0.257 -99.200 -91.000 TRP 31 1.040 -10.379 -6.032 -0.202 -99.200 -91.000 TRP6 31 1.020 -10.416 -4.011 -1.491 -99.200 -91.000 TYR 53 0.840 -16.043 -9.344 2.687 -99.200 -91.000 TYR 56 0.840 -2.534 -3.321 7.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgkA11 MET 1 HA -0.01 -0.16 0.22 -0.75 4.52 3.82 1jgkA11 MET 1 HB2 -0.02 0.00 0.12 -0.04 2.15 2.21 1jgkA11 MET 1 HB3 -0.03 0.07 0.01 -0.04 2.03 2.04 1jgkA11 MET 1 HG2 -0.02 -0.11 0.04 -0.04 2.63 2.50 1jgkA11 MET 1 HG3 -0.01 -0.00 0.05 -0.04 2.56 2.55 1jgkA11 MET 1 HE3 -0.05 0.00 -0.02 -0.04 2.10 1.99 1jgkA11 LYS 2 H -0.01 0.05 0.15 -0.55 8.42 8.06 1jgkA11 LYS 2 HA -0.01 0.12 1.03 -0.75 4.32 4.71 1jgkA11 LYS 2 HB2 -0.00 -0.13 -0.01 -0.04 1.87 1.69 1jgkA11 LYS 2 HB3 -0.00 0.25 0.12 -0.04 1.79 2.11 1jgkA11 LYS 2 HG2 -0.01 0.07 -0.18 -0.04 1.46 1.31 1jgkA11 LYS 2 HG3 -0.01 -0.06 -0.59 -0.04 1.46 0.77 1jgkA11 LYS 2 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.53 1jgkA11 LYS 2 HD3 -0.00 0.00 -0.10 -0.04 1.68 1.54 1jgkA11 LYS 2 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.91 1jgkA11 LYS 2 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1jgkA11 CYS 3 H 0.00 0.45 -0.01 -0.55 8.50 8.39 1jgkA11 CYS 3 HA 0.01 0.39 0.89 -0.75 4.58 5.11 1jgkA11 CYS 3 HB2 0.01 0.13 -0.36 -0.04 2.97 2.71 1jgkA11 CYS 3 HB3 0.02 -0.12 -0.11 -0.04 2.97 2.72 1jgkA11 LYS 4 H 0.01 0.38 0.16 -0.55 8.42 8.42 1jgkA11 LYS 4 HA -0.01 0.03 0.49 -0.75 4.32 4.07 1jgkA11 LYS 4 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.86 1jgkA11 LYS 4 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 1jgkA11 LYS 4 HG2 -0.04 -0.01 -0.32 -0.04 1.46 1.04 1jgkA11 LYS 4 HG3 -0.03 0.05 -0.12 -0.04 1.46 1.32 1jgkA11 LYS 4 HD2 -0.07 -0.03 -0.10 -0.04 1.69 1.45 1jgkA11 LYS 4 HD3 -0.07 -0.02 -0.14 -0.04 1.68 1.42 1jgkA11 LYS 4 HE2 -0.03 0.05 -0.05 -0.04 2.99 2.92 1jgkA11 LYS 4 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1jgkA11 ILE 5 H -0.01 0.47 -0.21 -0.55 8.25 7.95 1jgkA11 ILE 5 HA 0.02 0.10 0.84 -0.75 4.18 4.39 1jgkA11 ILE 5 HB 0.00 0.44 0.21 -0.04 1.89 2.50 1jgkA11 ILE 5 HG12 0.02 -0.15 -0.07 -0.04 1.49 1.24 1jgkA11 ILE 5 HG13 0.03 0.11 -0.48 -0.04 1.21 0.83 1jgkA11 ILE 5 HG23 0.01 -0.07 -0.08 -0.04 0.93 0.75 1jgkA11 ILE 5 HD13 0.02 0.08 -0.16 -0.04 0.88 0.78 1jgkA11 CYS 6 H -0.01 0.10 0.04 -0.55 8.50 8.08 1jgkA11 CYS 6 HA -0.02 0.10 0.45 -0.75 4.58 4.36 1jgkA11 CYS 6 HB2 -0.05 -0.30 0.30 -0.04 2.97 2.88 1jgkA11 CYS 6 HB3 -0.05 0.15 -0.18 -0.04 2.97 2.85 1jgkA11 ASN 7 H 0.03 0.00 0.07 -0.55 8.53 8.09 1jgkA11 ASN 7 HA 0.10 0.03 0.39 -0.75 4.76 4.52 1jgkA11 ASN 7 HB2 0.02 -0.11 -0.20 -0.04 2.88 2.56 1jgkA11 ASN 7 HB3 0.02 0.26 0.17 -0.04 2.79 3.20 1jgkA11 ASN 7 HD21 0.03 -0.05 0.04 -0.04 7.03 7.01 1jgkA11 ASN 7 HD22 0.04 -0.07 0.09 -0.04 7.74 7.76 1jgkA11 PHE 8 H 0.37 0.08 0.05 -0.55 8.34 8.29 1jgkA11 PHE 8 HA 0.01 -0.01 0.28 -0.75 4.62 4.15 1jgkA11 PHE 8 HB2 0.02 0.01 0.10 -0.04 3.15 3.24 1jgkA11 PHE 8 HB3 0.02 0.06 -0.03 -0.04 3.06 3.07 1jgkA11 PHE 8 HD2 0.01 -0.04 0.01 -0.04 7.28 7.22 1jgkA11 PHE 8 HE2 0.01 0.03 -0.02 -0.04 7.38 7.35 1jgkA11 PHE 8 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 1jgkA11 ASP 9 H 0.07 0.10 0.14 -0.55 8.40 8.16 1jgkA11 ASP 9 HA 0.06 -0.01 0.34 -0.75 4.63 4.27 1jgkA11 ASP 9 HB2 0.13 -0.12 -0.55 -0.04 2.71 2.12 1jgkA11 ASP 9 HB3 0.07 0.17 0.19 -0.04 2.70 3.09 1jgkA11 THR 10 H -0.02 0.03 -0.47 -0.55 8.28 7.27 1jgkA11 THR 10 HA -0.01 0.01 0.32 -0.75 4.39 3.95 1jgkA11 THR 10 HB 0.02 0.25 0.06 -0.04 4.32 4.60 1jgkA11 THR 10 HG23 0.03 0.06 -0.19 -0.04 1.22 1.07 1jgkA11 CYS 11 H -0.06 0.02 0.06 -0.55 8.50 7.97 1jgkA11 CYS 11 HA -0.07 0.26 0.57 -0.75 4.58 4.58 1jgkA11 CYS 11 HB2 -0.14 -0.06 0.11 -0.04 2.97 2.84 1jgkA11 CYS 11 HB3 -0.08 0.04 0.21 -0.04 2.97 3.10 1jgkA11 ARG 12 H -0.03 0.43 0.46 -0.55 8.46 8.77 1jgkA11 ARG 12 HA -0.02 0.19 0.84 -0.75 4.34 4.60 1jgkA11 ARG 12 HB2 -0.01 0.09 0.10 -0.04 1.90 2.04 1jgkA11 ARG 12 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.79 1jgkA11 ARG 12 HG2 -0.01 0.05 -0.19 -0.04 1.67 1.47 1jgkA11 ARG 12 HG3 -0.01 0.03 -0.21 -0.04 1.67 1.44 1jgkA11 ARG 12 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1jgkA11 ARG 12 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1jgkA11 ALA 13 H -0.02 -0.01 0.23 -0.55 8.40 8.05 1jgkA11 ALA 13 HA -0.01 0.22 0.76 -0.75 4.34 4.56 1jgkA11 ALA 13 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 1jgkA11 GLY 14 H -0.03 -0.07 -0.04 -0.55 8.43 7.75 1jgkA11 GLY 14 HA2 -0.04 -0.05 0.16 -0.51 4.01 3.58 1jgkA11 GLY 14 HA3 -0.02 0.07 0.24 -0.51 4.01 3.79 1jgkA11 GLU 15 H -0.02 0.26 -0.27 -0.55 8.60 8.02 1jgkA11 GLU 15 HA -0.01 0.15 0.67 -0.75 4.29 4.35 1jgkA11 GLU 15 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.03 1jgkA11 GLU 15 HB3 -0.00 -0.10 0.19 -0.04 1.99 2.04 1jgkA11 GLU 15 HG2 -0.00 0.08 0.03 -0.04 2.34 2.40 1jgkA11 GLU 15 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1jgkA11 LEU 16 H -0.01 0.32 0.18 -0.55 8.37 8.31 1jgkA11 LEU 16 HA -0.00 0.21 0.95 -0.75 4.35 4.74 1jgkA11 LEU 16 HB2 -0.01 -0.12 -0.07 -0.04 1.64 1.40 1jgkA11 LEU 16 HB3 -0.01 0.05 0.07 -0.04 1.64 1.71 1jgkA11 LEU 16 HG -0.00 0.00 -0.21 -0.04 1.64 1.39 1jgkA11 LEU 16 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.61 1jgkA11 LEU 16 HD23 -0.00 0.02 -0.22 -0.04 0.89 0.65 1jgkA11 LYS 17 H 0.00 0.52 0.25 -0.55 8.42 8.64 1jgkA11 LYS 17 HA 0.00 0.20 0.77 -0.75 4.32 4.54 1jgkA11 LYS 17 HB2 0.01 0.01 0.00 -0.04 1.87 1.85 1jgkA11 LYS 17 HB3 0.01 -0.10 0.18 -0.04 1.79 1.84 1jgkA11 LYS 17 HG2 0.00 0.32 -0.74 -0.04 1.46 1.00 1jgkA11 LYS 17 HG3 0.01 0.01 -0.26 -0.04 1.46 1.17 1jgkA11 LYS 17 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1jgkA11 LYS 17 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1jgkA11 LYS 17 HE2 0.01 -0.05 0.08 -0.04 2.99 2.99 1jgkA11 LYS 17 HE3 0.00 0.10 0.04 -0.04 2.99 3.10 1jgkA11 VAL 18 H 0.00 0.20 0.17 -0.55 8.24 8.06 1jgkA11 VAL 18 HA -0.01 0.22 1.09 -0.75 4.13 4.68 1jgkA11 VAL 18 HB -0.01 0.07 0.05 -0.04 2.12 2.19 1jgkA11 VAL 18 HG13 -0.00 0.04 -0.15 -0.04 0.97 0.81 1jgkA11 VAL 18 HG23 -0.00 -0.01 0.13 -0.04 0.95 1.03 1jgkA11 CYS 19 H -0.02 0.34 0.06 -0.55 8.50 8.33 1jgkA11 CYS 19 HA -0.03 0.06 0.55 -0.75 4.58 4.41 1jgkA11 CYS 19 HB2 -0.00 -0.01 -0.46 -0.04 2.97 2.46 1jgkA11 CYS 19 HB3 -0.03 -0.05 -0.00 -0.04 2.97 2.85 1jgkA11 ALA 20 H -0.12 0.73 0.31 -0.55 8.40 8.78 1jgkA11 ALA 20 HA -0.37 0.10 0.37 -0.75 4.34 3.69 1jgkA11 ALA 20 HB3 -0.10 -0.08 -0.12 -0.04 1.41 1.07 1jgkA11 SER 21 H -0.10 -0.05 -0.71 -0.55 8.46 7.06 1jgkA11 SER 21 HA -0.05 0.17 0.48 -0.75 4.49 4.33 1jgkA11 SER 21 HB2 -0.04 -0.11 -0.02 -0.04 3.95 3.73 1jgkA11 SER 21 HB3 -0.03 -0.01 -0.06 -0.04 3.93 3.79 1jgkA11 GLY 22 H -0.14 -0.15 -0.32 -0.55 8.43 7.28 1jgkA11 GLY 22 HA2 -0.05 0.13 0.30 -0.51 4.01 3.88 1jgkA11 GLY 22 HA3 -0.02 0.10 0.37 -0.51 4.01 3.95 1jgkA11 GLU 23 H -0.00 0.15 -0.00 -0.55 8.60 8.20 1jgkA11 GLU 23 HA 0.29 0.27 0.82 -0.75 4.29 4.92 1jgkA11 GLU 23 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.06 1jgkA11 GLU 23 HB3 0.07 0.01 0.09 -0.04 1.99 2.11 1jgkA11 GLU 23 HG2 0.13 0.06 0.09 -0.04 2.34 2.58 1jgkA11 GLU 23 HG3 0.06 0.02 -0.04 -0.04 2.34 2.33 1jgkA11 LYS 24 H -0.13 -0.08 -0.24 -0.55 8.42 7.42 1jgkA11 LYS 24 HA 0.12 0.30 0.82 -0.75 4.32 4.81 1jgkA11 LYS 24 HB2 -0.04 -0.23 0.10 -0.04 1.87 1.66 1jgkA11 LYS 24 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 1jgkA11 LYS 24 HG2 0.02 0.07 -0.05 -0.04 1.46 1.46 1jgkA11 LYS 24 HG3 0.05 0.16 -0.11 -0.04 1.46 1.52 1jgkA11 LYS 24 HD2 0.01 -0.36 -0.38 -0.04 1.69 0.92 1jgkA11 LYS 24 HD3 0.00 0.05 -0.11 -0.04 1.68 1.58 1jgkA11 LYS 24 HE2 0.04 0.16 -0.17 -0.04 2.99 2.98 1jgkA11 LYS 24 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.84 1jgkA11 TYR 25 H 0.39 0.68 0.19 -0.55 8.29 9.00 1jgkA11 TYR 25 HA 0.02 0.10 0.92 -0.75 4.56 4.85 1jgkA11 TYR 25 HB2 0.01 0.06 0.03 -0.04 3.06 3.11 1jgkA11 TYR 25 HB3 0.01 0.02 -0.25 -0.04 2.98 2.72 1jgkA11 TYR 25 HD2 -0.00 0.02 -0.29 -0.04 7.15 6.84 1jgkA11 TYR 25 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.71 1jgkA11 CYS 26 H 0.07 0.41 0.31 -0.55 8.50 8.74 1jgkA11 CYS 26 HA 0.09 -0.02 0.44 -0.75 4.58 4.34 1jgkA11 CYS 26 HB2 0.05 0.16 0.09 -0.04 2.97 3.23 1jgkA11 CYS 26 HB3 0.06 -0.09 0.13 -0.04 2.97 3.03 1jgkA11 PHE 27 H 0.21 0.20 0.53 -0.55 8.34 8.72 1jgkA11 PHE 27 HA -0.03 0.02 0.44 -0.75 4.62 4.30 1jgkA11 PHE 27 HB2 -0.00 -0.09 -0.11 -0.04 3.15 2.90 1jgkA11 PHE 27 HB3 0.00 0.02 -0.16 -0.04 3.06 2.88 1jgkA11 PHE 27 HD2 -0.05 0.01 -0.26 -0.04 7.28 6.94 1jgkA11 PHE 27 HE2 -0.08 0.00 -0.18 -0.04 7.38 7.08 1jgkA11 PHE 27 HZ -0.12 -0.03 -0.17 -0.04 7.32 6.95 1jgkA11 LYS 28 H 0.06 0.66 0.34 -0.55 8.42 8.92 1jgkA11 LYS 28 HA -0.27 0.14 0.83 -0.75 4.32 4.26 1jgkA11 LYS 28 HB2 -0.08 0.09 0.19 -0.04 1.87 2.03 1jgkA11 LYS 28 HB3 -0.23 -0.05 0.09 -0.04 1.79 1.56 1jgkA11 LYS 28 HG2 -0.21 -0.04 0.01 -0.04 1.46 1.18 1jgkA11 LYS 28 HG3 -0.07 0.03 0.11 -0.04 1.46 1.49 1jgkA11 LYS 28 HD2 -0.00 0.05 0.00 -0.04 1.69 1.70 1jgkA11 LYS 28 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1jgkA11 LYS 28 HE2 0.31 -0.04 -0.01 -0.04 2.99 3.21 1jgkA11 LYS 28 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.96 1jgkA11 GLU 29 H -0.38 0.61 0.33 -0.55 8.60 8.62 1jgkA11 GLU 29 HA -0.27 0.34 1.08 -0.75 4.29 4.69 1jgkA11 GLU 29 HB2 -0.88 0.05 -0.18 -0.04 2.09 1.04 1jgkA11 GLU 29 HB3 -0.22 -0.14 0.00 -0.04 1.99 1.58 1jgkA11 GLU 29 HG2 -0.32 -0.04 -0.08 -0.04 2.34 1.87 1jgkA11 GLU 29 HG3 0.08 0.03 -0.14 -0.04 2.34 2.27 1jgkA11 SER 30 H -0.18 0.40 0.18 -0.55 8.46 8.31 1jgkA11 SER 30 HA 0.05 0.19 1.03 -0.75 4.49 5.01 1jgkA11 SER 30 HB2 0.07 -0.00 -0.02 -0.04 3.95 3.96 1jgkA11 SER 30 HB3 0.15 0.07 0.04 -0.04 3.93 4.15 1jgkA11 TRP 31 H 0.28 0.49 0.27 -0.55 7.97 8.47 1jgkA11 TRP 31 HA 0.05 0.03 0.63 -0.75 4.62 4.58 1jgkA11 TRP 31 HB2 0.00 0.01 0.15 -0.04 3.23 3.35 1jgkA11 TRP 31 HB3 0.00 -0.02 0.01 -0.04 3.23 3.19 1jgkA11 TRP 31 HD1 -0.00 0.11 -0.12 -0.04 7.22 7.17 1jgkA11 TRP 31 HE1 -0.11 -0.04 -0.05 -0.04 10.20 9.96 1jgkA11 TRP 31 HE3 -0.01 -0.01 -0.08 -0.04 7.59 7.45 1jgkA11 TRP 31 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.33 1jgkA11 TRP 31 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.06 1jgkA11 TRP 31 HH2 0.02 0.03 -0.05 -0.04 7.19 7.14 1jgkA11 ARG 32 H 0.21 0.26 0.11 -0.55 8.46 8.49 1jgkA11 ARG 32 HA 0.14 0.01 0.79 -0.75 4.34 4.52 1jgkA11 ARG 32 HB2 0.09 0.07 0.23 -0.04 1.90 2.25 1jgkA11 ARG 32 HB3 0.14 0.19 0.30 -0.04 1.80 2.39 1jgkA11 ARG 32 HG2 0.06 0.03 0.03 -0.04 1.67 1.75 1jgkA11 ARG 32 HG3 0.08 0.03 0.08 -0.04 1.67 1.82 1jgkA11 ARG 32 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 1jgkA11 ARG 32 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1jgkA11 GLU 33 H 0.11 0.60 0.54 -0.55 8.60 9.30 1jgkA11 GLU 33 HA 0.16 0.15 0.90 -0.75 4.29 4.75 1jgkA11 GLU 33 HB2 0.08 0.08 -0.00 -0.04 2.09 2.20 1jgkA11 GLU 33 HB3 0.06 -0.38 0.10 -0.04 1.99 1.72 1jgkA11 GLU 33 HG2 0.07 -0.08 0.14 -0.04 2.34 2.43 1jgkA11 GLU 33 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 1jgkA11 ALA 34 H 0.08 0.13 0.19 -0.55 8.40 8.26 1jgkA11 ALA 34 HA 0.05 0.16 0.52 -0.75 4.34 4.31 1jgkA11 ALA 34 HB3 0.04 0.00 0.12 -0.04 1.41 1.54 1jgkA11 ARG 35 H 0.04 -0.05 -0.17 -0.55 8.46 7.73 1jgkA11 ARG 35 HA 0.02 0.24 0.86 -0.75 4.34 4.70 1jgkA11 ARG 35 HB2 0.02 -0.08 0.03 -0.04 1.90 1.83 1jgkA11 ARG 35 HB3 0.02 0.02 0.03 -0.04 1.80 1.83 1jgkA11 ARG 35 HG2 0.02 0.09 0.02 -0.04 1.67 1.76 1jgkA11 ARG 35 HG3 0.02 -0.05 -0.17 -0.04 1.67 1.43 1jgkA11 ARG 35 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1jgkA11 ARG 35 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1jgkA11 GLY 36 H 0.05 0.04 -0.14 -0.55 8.43 7.84 1jgkA11 GLY 36 HA2 0.04 0.11 0.31 -0.51 4.01 3.96 1jgkA11 GLY 36 HA3 0.03 0.07 0.39 -0.51 4.01 3.99 1jgkA11 THR 37 H 0.05 0.27 0.20 -0.55 8.28 8.25 1jgkA11 THR 37 HA 0.11 0.17 0.95 -0.75 4.39 4.86 1jgkA11 THR 37 HB 0.08 -0.01 -0.07 -0.04 4.32 4.28 1jgkA11 THR 37 HG23 0.06 -0.00 -0.02 -0.04 1.22 1.21 1jgkA11 ARG 38 H 0.16 0.63 0.32 -0.55 8.46 9.02 1jgkA11 ARG 38 HA 0.08 0.20 0.96 -0.75 4.34 4.82 1jgkA11 ARG 38 HB2 0.08 -0.03 -0.04 -0.04 1.90 1.87 1jgkA11 ARG 38 HB3 0.13 -0.05 -0.04 -0.04 1.80 1.79 1jgkA11 ARG 38 HG2 0.05 0.01 0.06 -0.04 1.67 1.76 1jgkA11 ARG 38 HG3 0.04 0.06 -0.00 -0.04 1.67 1.72 1jgkA11 ARG 38 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1jgkA11 ARG 38 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1jgkA11 ILE 39 H 0.08 0.20 0.18 -0.55 8.25 8.16 1jgkA11 ILE 39 HA 0.06 0.24 1.17 -0.75 4.18 4.89 1jgkA11 ILE 39 HB 0.10 -0.02 0.19 -0.04 1.89 2.13 1jgkA11 ILE 39 HG12 0.04 0.03 -0.02 -0.04 1.49 1.50 1jgkA11 ILE 39 HG13 0.08 0.01 -0.30 -0.04 1.21 0.96 1jgkA11 ILE 39 HG23 0.08 0.03 0.01 -0.04 0.93 1.00 1jgkA11 ILE 39 HD13 0.12 0.02 -0.12 -0.04 0.88 0.85 1jgkA11 GLU 40 H -0.02 0.51 0.19 -0.55 8.60 8.74 1jgkA11 GLU 40 HA 0.01 0.11 0.82 -0.75 4.29 4.48 1jgkA11 GLU 40 HB2 0.09 -0.06 -0.00 -0.04 2.09 2.07 1jgkA11 GLU 40 HB3 -0.17 0.05 -0.01 -0.04 1.99 1.82 1jgkA11 GLU 40 HG2 0.06 0.05 0.01 -0.04 2.34 2.42 1jgkA11 GLU 40 HG3 0.02 -0.04 0.14 -0.04 2.34 2.42 1jgkA11 ARG 41 H -0.05 0.13 0.21 -0.55 8.46 8.20 1jgkA11 ARG 41 HA -0.13 0.25 0.96 -0.75 4.34 4.67 1jgkA11 ARG 41 HB2 -0.01 0.04 0.02 -0.04 1.90 1.91 1jgkA11 ARG 41 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.86 1jgkA11 ARG 41 HG2 0.03 -0.28 0.00 -0.04 1.67 1.38 1jgkA11 ARG 41 HG3 0.02 0.13 -0.50 -0.04 1.67 1.28 1jgkA11 ARG 41 HD2 0.01 0.03 0.11 -0.04 3.22 3.32 1jgkA11 ARG 41 HD3 0.00 0.06 0.06 -0.04 3.22 3.30 1jgkA11 GLY 42 H -0.03 0.10 0.10 -0.55 8.43 8.06 1jgkA11 GLY 42 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 1jgkA11 GLY 42 HA3 0.03 0.22 0.80 -0.51 4.01 4.56 1jgkA11 CYS 43 H 0.08 0.19 0.14 -0.55 8.50 8.37 1jgkA11 CYS 43 HA 0.13 -0.02 1.01 -0.75 4.58 4.95 1jgkA11 CYS 43 HB2 0.05 -0.04 0.06 -0.04 2.97 3.00 1jgkA11 CYS 43 HB3 0.06 0.02 -0.02 -0.04 2.97 2.99 1jgkA11 ALA 44 H 0.18 0.58 0.28 -0.55 8.40 8.89 1jgkA11 ALA 44 HA 0.07 0.18 0.79 -0.75 4.34 4.62 1jgkA11 ALA 44 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.27 1jgkA11 ALA 45 H -0.03 0.09 0.19 -0.55 8.40 8.09 1jgkA11 ALA 45 HA 0.05 0.13 0.89 -0.75 4.34 4.66 1jgkA11 ALA 45 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 1jgkA11 THR 46 H -0.14 0.01 0.12 -0.55 8.28 7.72 1jgkA11 THR 46 HA -0.19 0.17 0.85 -0.75 4.39 4.46 1jgkA11 THR 46 HB -0.15 0.05 0.02 -0.04 4.32 4.20 1jgkA11 THR 46 HG23 -0.12 0.04 -0.12 -0.04 1.22 0.97 1jgkA11 CYS 47 H -0.23 0.15 -0.08 -0.55 8.50 7.80 1jgkA11 CYS 47 HA -0.67 0.23 0.76 -0.75 4.58 4.14 1jgkA11 CYS 47 HB2 -0.42 -0.00 -0.04 -0.04 2.97 2.47 1jgkA11 CYS 47 HB3 -1.23 0.00 -0.26 -0.04 2.97 1.45 1jgkA11 PRO 48 HA -0.10 0.09 0.49 -0.51 4.44 4.40 1jgkA11 PRO 48 HB2 -0.07 0.06 -0.02 -0.04 2.28 2.20 1jgkA11 PRO 48 HB3 -0.09 0.02 0.07 -0.04 2.02 1.98 1jgkA11 PRO 48 HG2 -0.10 0.05 0.02 -0.04 2.03 1.96 1jgkA11 PRO 48 HG3 -0.10 0.03 -0.00 -0.04 2.03 1.91 1jgkA11 PRO 48 HD2 -0.21 0.26 -0.31 -0.04 3.68 3.37 1jgkA11 PRO 48 HD3 -0.18 -0.11 -0.28 -0.04 3.65 3.04 1jgkA11 LYS 49 H -0.07 0.25 0.24 -0.55 8.42 8.29 1jgkA11 LYS 49 HA -0.06 0.05 0.36 -0.75 4.32 3.93 1jgkA11 LYS 49 HB2 -0.12 0.11 -0.85 -0.04 1.87 0.97 1jgkA11 LYS 49 HB3 -0.14 0.02 -0.03 -0.04 1.79 1.60 1jgkA11 LYS 49 HG2 -0.12 -0.21 0.09 -0.04 1.46 1.18 1jgkA11 LYS 49 HG3 -0.06 0.07 0.16 -0.04 1.46 1.59 1jgkA11 LYS 49 HD2 -0.11 0.07 -0.14 -0.04 1.69 1.48 1jgkA11 LYS 49 HD3 -0.27 -0.08 -0.07 -0.04 1.68 1.22 1jgkA11 LYS 49 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 1jgkA11 LYS 49 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1jgkA11 GLY 50 H -0.09 0.02 0.11 -0.55 8.43 7.93 1jgkA11 GLY 50 HA2 -0.03 0.02 0.53 -0.51 4.01 4.02 1jgkA11 GLY 50 HA3 -0.01 0.24 0.95 -0.51 4.01 4.68 1jgkA11 SER 51 H 0.04 -0.04 0.31 -0.55 8.46 8.21 1jgkA11 SER 51 HA 0.05 0.26 0.68 -0.75 4.49 4.72 1jgkA11 SER 51 HB2 0.09 0.15 -0.24 -0.04 3.95 3.91 1jgkA11 SER 51 HB3 0.21 -0.13 0.06 -0.04 3.93 4.02 1jgkA11 VAL 52 H 0.04 0.21 0.15 -0.55 8.24 8.09 1jgkA11 VAL 52 HA -0.01 0.09 0.32 -0.75 4.13 3.78 1jgkA11 VAL 52 HB -0.04 0.02 0.16 -0.04 2.12 2.21 1jgkA11 VAL 52 HG13 -0.21 -0.00 -0.04 -0.04 0.97 0.69 1jgkA11 VAL 52 HG23 -0.11 0.02 0.04 -0.04 0.95 0.86 1jgkA11 TYR 53 H 0.18 -0.13 -0.69 -0.55 8.29 7.10 1jgkA11 TYR 53 HA 0.08 0.09 0.43 -0.75 4.56 4.41 1jgkA11 TYR 53 HB2 0.15 -0.17 0.08 -0.04 3.06 3.09 1jgkA11 TYR 53 HB3 0.25 0.08 -0.03 -0.04 2.98 3.24 1jgkA11 TYR 53 HD2 0.11 0.02 0.04 -0.04 7.15 7.28 1jgkA11 TYR 53 HE2 0.05 -0.00 0.00 -0.04 6.85 6.87 1jgkA11 GLY 54 H 0.17 -0.10 0.10 -0.55 8.43 8.05 1jgkA11 GLY 54 HA2 0.05 0.05 0.28 -0.51 4.01 3.89 1jgkA11 GLY 54 HA3 0.10 0.25 1.01 -0.51 4.01 4.86 1jgkA11 LEU 55 H 0.00 -0.18 0.26 -0.55 8.37 7.90 1jgkA11 LEU 55 HA -0.48 0.17 0.57 -0.75 4.35 3.86 1jgkA11 LEU 55 HB2 -0.14 -0.17 0.27 -0.04 1.64 1.56 1jgkA11 LEU 55 HB3 -0.30 -0.03 0.21 -0.04 1.64 1.47 1jgkA11 LEU 55 HG -1.26 0.01 -0.02 -0.04 1.64 0.33 1jgkA11 LEU 55 HD13 -0.12 0.01 -0.01 -0.04 0.93 0.77 1jgkA11 LEU 55 HD23 -1.77 0.03 -0.13 -0.04 0.89 -1.03 1jgkA11 TYR 56 H -0.01 0.80 0.37 -0.55 8.29 8.91 1jgkA11 TYR 56 HA -0.08 0.05 0.56 -0.75 4.56 4.34 1jgkA11 TYR 56 HB2 -0.06 0.02 0.08 -0.04 3.06 3.05 1jgkA11 TYR 56 HB3 -0.08 0.01 0.27 -0.04 2.98 3.13 1jgkA11 TYR 56 HD2 -0.07 -0.02 -0.03 -0.04 7.15 6.99 1jgkA11 TYR 56 HE2 -0.08 -0.01 -0.09 -0.04 6.85 6.62 1jgkA11 VAL 57 H -0.11 0.22 0.20 -0.55 8.24 7.99 1jgkA11 VAL 57 HA -0.20 0.29 1.05 -0.75 4.13 4.52 1jgkA11 VAL 57 HB 0.04 0.21 0.00 -0.04 2.12 2.33 1jgkA11 VAL 57 HG13 -0.06 -0.03 -0.31 -0.04 0.97 0.52 1jgkA11 VAL 57 HG23 -0.09 -0.02 0.03 -0.04 0.95 0.83 1jgkA11 LEU 58 H -0.10 0.62 0.24 -0.55 8.37 8.59 1jgkA11 LEU 58 HA -0.09 0.06 0.65 -0.75 4.35 4.21 1jgkA11 LEU 58 HB2 -0.51 0.01 -0.47 -0.04 1.64 0.63 1jgkA11 LEU 58 HB3 -0.21 -0.04 -0.00 -0.04 1.64 1.35 1jgkA11 LEU 58 HG -0.03 0.03 -0.08 -0.04 1.64 1.52 1jgkA11 LEU 58 HD13 0.01 0.03 0.10 -0.04 0.93 1.03 1jgkA11 LEU 58 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1jgkA11 CYS 59 H -0.02 0.15 0.08 -0.55 8.50 8.16 1jgkA11 CYS 59 HA 0.13 0.37 0.77 -0.75 4.58 5.09 1jgkA11 CYS 59 HB2 -0.04 -0.03 0.06 -0.04 2.97 2.91 1jgkA11 CYS 59 HB3 0.11 0.04 -0.21 -0.04 2.97 2.87 1jgkA11 CYS 60 H 0.10 0.58 0.27 -0.55 8.50 8.91 1jgkA11 CYS 60 HA 0.09 0.16 0.82 -0.75 4.58 4.89 1jgkA11 CYS 60 HB2 0.04 0.02 0.05 -0.04 2.97 3.04 1jgkA11 CYS 60 HB3 0.06 0.31 0.17 -0.04 2.97 3.47 1jgkA11 THR 61 H 0.06 0.17 -0.01 -0.55 8.28 7.95 1jgkA11 THR 61 HA -0.07 -0.12 0.58 -0.75 4.39 4.03 1jgkA11 THR 61 HB -0.29 0.07 -0.24 -0.04 4.32 3.82 1jgkA11 THR 61 HG23 0.15 0.03 -0.05 -0.04 1.22 1.31 1jgkA11 THR 62 H 0.00 0.13 -0.35 -0.55 8.28 7.52 1jgkA11 THR 62 HA -0.01 0.13 0.51 -0.75 4.39 4.27 1jgkA11 THR 62 HB 0.01 0.18 -0.20 -0.04 4.32 4.27 1jgkA11 THR 62 HG23 0.03 -0.02 0.03 -0.04 1.22 1.22 1jgkA11 ASP 63 H -0.01 0.14 -0.02 -0.55 8.40 7.96 1jgkA11 ASP 63 HA 0.00 0.02 0.41 -0.75 4.63 4.31 1jgkA11 ASP 63 HB2 0.00 -0.03 -0.45 -0.04 2.71 2.19 1jgkA11 ASP 63 HB3 0.01 0.10 0.11 -0.04 2.70 2.88 1jgkA11 ASP 64 H 0.01 0.17 0.15 -0.55 8.40 8.19 1jgkA11 ASP 64 HA 0.02 0.01 0.45 -0.75 4.63 4.35 1jgkA11 ASP 64 HB2 0.03 0.03 -0.55 -0.04 2.71 2.18 1jgkA11 ASP 64 HB3 0.05 0.01 0.21 -0.04 2.70 2.93 1jgkA11 CYS 65 H 0.04 0.67 0.33 -0.55 8.50 9.00 1jgkA11 CYS 65 HA 0.07 0.14 0.54 -0.75 4.58 4.58 1jgkA11 CYS 65 HB2 0.06 -0.01 0.16 -0.04 2.97 3.14 1jgkA11 CYS 65 HB3 0.09 0.02 0.08 -0.04 2.97 3.11 1jgkA11 ASN 66 H 0.02 0.20 -1.32 -0.55 8.53 6.88 1jgkA11 ASN 66 HA -0.02 -0.09 -0.17 -0.75 4.76 3.72 1jgkA11 ASN 66 HB2 -0.00 0.00 -1.03 -0.04 2.88 1.81 1jgkA11 ASN 66 HB3 -0.03 0.11 -0.57 -0.04 2.79 2.26 1jgkA11 ASN 66 HD21 -0.03 0.26 -0.25 -0.04 7.03 6.97 1jgkA11 ASN 66 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.71