============================================================================= 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. PHE 1 1.000 5.525 0.844 -3.239 -99.200 -91.000 HIS 5 0.900 0.814 11.946 -4.806 -99.200 -91.000 TYR 16 0.840 2.554 -7.699 -8.282 -99.200 -91.000 PHE 24 1.000 -3.326 -6.362 -3.673 -99.200 -91.000 PHE 25 1.000 -7.743 -7.207 5.588 -99.200 -91.000 TYR 26 0.840 -5.288 -1.390 -1.119 -99.200 -91.000 TYR 43 0.840 7.555 -1.272 9.196 -99.200 -91.000 TYR 48 0.840 -2.546 -1.397 4.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjuA9 PHE 1 HA -0.03 -0.05 0.11 -0.75 4.62 3.89 1sjuA9 PHE 1 HB2 -0.04 -0.09 0.04 -0.04 3.15 3.02 1sjuA9 PHE 1 HB3 -0.07 0.06 -0.04 -0.04 3.06 2.97 1sjuA9 PHE 1 HD2 -0.03 -0.04 -0.12 -0.04 7.28 7.06 1sjuA9 PHE 1 HE2 -0.01 -0.08 -0.25 -0.04 7.38 7.00 1sjuA9 PHE 1 HZ -0.02 -0.17 -0.14 -0.04 7.32 6.96 1sjuA9 VAL 2 H 0.04 0.02 -0.01 -0.55 8.24 7.75 1sjuA9 VAL 2 HA -0.36 0.15 0.53 -0.75 4.13 3.70 1sjuA9 VAL 2 HB -0.04 0.04 0.10 -0.04 2.12 2.18 1sjuA9 VAL 2 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 1sjuA9 VAL 2 HG23 -0.09 0.04 0.12 -0.04 0.95 0.99 1sjuA9 ASN 3 H -0.19 -0.01 0.13 -0.55 8.53 7.91 1sjuA9 ASN 3 HA -0.07 0.06 0.31 -0.75 4.76 4.30 1sjuA9 ASN 3 HB2 -0.07 -0.20 0.05 -0.04 2.88 2.61 1sjuA9 ASN 3 HB3 -0.36 0.34 -0.25 -0.04 2.79 2.48 1sjuA9 ASN 3 HD21 -0.04 -0.09 -0.26 -0.04 7.03 6.60 1sjuA9 ASN 3 HD22 -0.06 0.03 -0.14 -0.04 7.74 7.54 1sjuA9 GLN 4 H -0.06 -0.03 0.14 -0.55 8.47 7.97 1sjuA9 GLN 4 HA -0.03 0.02 0.56 -0.75 4.36 4.16 1sjuA9 GLN 4 HB2 -0.02 0.05 0.06 -0.04 2.15 2.20 1sjuA9 GLN 4 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1sjuA9 GLN 4 HG2 -0.04 -0.00 0.13 -0.04 2.40 2.45 1sjuA9 GLN 4 HG3 0.00 -0.04 0.26 -0.04 2.39 2.57 1sjuA9 GLN 4 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 1sjuA9 GLN 4 HE22 0.01 0.02 0.03 -0.04 7.69 7.70 1sjuA9 HIS 5 H 0.03 0.13 0.10 -0.55 8.41 8.12 1sjuA9 HIS 5 HA 0.02 0.08 0.27 -0.75 4.63 4.25 1sjuA9 HIS 5 HB2 0.01 0.06 -0.57 -0.04 3.26 2.73 1sjuA9 HIS 5 HB3 0.02 -0.01 -0.03 -0.04 3.20 3.13 1sjuA9 HIS 5 HD2 0.01 -0.06 -0.42 -0.04 6.97 6.46 1sjuA9 HIS 5 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 1sjuA9 LEU 6 H 0.14 0.16 0.24 -0.55 8.37 8.36 1sjuA9 LEU 6 HA 0.07 0.15 0.56 -0.75 4.35 4.38 1sjuA9 LEU 6 HB2 0.01 -0.06 -0.44 -0.04 1.64 1.12 1sjuA9 LEU 6 HB3 0.12 0.05 -0.20 -0.04 1.64 1.56 1sjuA9 LEU 6 HG 0.19 0.07 -1.14 -0.04 1.64 0.71 1sjuA9 LEU 6 HD13 0.08 -0.08 0.03 -0.04 0.93 0.92 1sjuA9 LEU 6 HD23 0.25 0.00 -0.26 -0.04 0.89 0.84 1sjuA9 CYS 7 H 0.05 0.26 0.12 -0.55 8.50 8.38 1sjuA9 CYS 7 HA 0.01 0.00 0.38 -0.75 4.58 4.21 1sjuA9 CYS 7 HB2 -0.05 0.07 -0.25 -0.04 2.97 2.70 1sjuA9 CYS 7 HB3 -0.02 -0.00 0.12 -0.04 2.97 3.02 1sjuA9 GLY 8 H 0.01 0.17 0.12 -0.55 8.43 8.18 1sjuA9 GLY 8 HA2 0.13 0.04 0.31 -0.51 4.01 3.98 1sjuA9 GLY 8 HA3 0.06 0.10 0.33 -0.51 4.01 3.99 1sjuA9 SER 9 H -0.00 0.04 -0.29 -0.55 8.46 7.66 1sjuA9 SER 9 HA -0.01 0.03 0.38 -0.75 4.49 4.13 1sjuA9 SER 9 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 1sjuA9 SER 9 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 1sjuA9 ASP 10 H -0.02 0.44 0.12 -0.55 8.40 8.39 1sjuA9 ASP 10 HA -0.04 0.00 0.52 -0.75 4.63 4.36 1sjuA9 ASP 10 HB2 0.02 0.22 0.27 -0.04 2.71 3.17 1sjuA9 ASP 10 HB3 0.04 -0.05 0.03 -0.04 2.70 2.67 1sjuA9 LEU 11 H -0.07 1.11 -0.56 -0.55 8.37 8.30 1sjuA9 LEU 11 HA -0.18 -0.02 0.15 -0.75 4.35 3.54 1sjuA9 LEU 11 HB2 -0.01 -0.04 -0.99 -0.04 1.64 0.56 1sjuA9 LEU 11 HB3 -0.04 0.04 -0.20 -0.04 1.64 1.40 1sjuA9 LEU 11 HG 0.09 -0.07 -0.15 -0.04 1.64 1.48 1sjuA9 LEU 11 HD13 -0.09 0.02 -0.06 -0.04 0.93 0.77 1sjuA9 LEU 11 HD23 0.02 -0.05 -0.27 -0.04 0.89 0.54 1sjuA9 VAL 12 H -0.31 0.80 -0.25 -0.55 8.24 7.93 1sjuA9 VAL 12 HA -1.24 0.07 0.66 -0.75 4.13 2.86 1sjuA9 VAL 12 HB -0.96 -0.05 0.01 -0.04 2.12 1.08 1sjuA9 VAL 12 HG13 -0.67 -0.04 -0.04 -0.04 0.97 0.19 1sjuA9 VAL 12 HG23 -0.08 0.12 0.08 -0.04 0.95 1.03 1sjuA9 GLU 13 H -0.15 0.56 0.10 -0.55 8.60 8.57 1sjuA9 GLU 13 HA 0.20 0.00 0.35 -0.75 4.29 4.09 1sjuA9 GLU 13 HB2 0.04 0.01 0.14 -0.04 2.09 2.24 1sjuA9 GLU 13 HB3 -0.03 -0.02 0.20 -0.04 1.99 2.11 1sjuA9 GLU 13 HG2 0.07 -0.03 -0.01 -0.04 2.34 2.33 1sjuA9 GLU 13 HG3 0.06 0.03 -0.29 -0.04 2.34 2.10 1sjuA9 ALA 14 H -0.31 0.43 -0.75 -0.55 8.40 7.22 1sjuA9 ALA 14 HA -0.36 0.09 0.53 -0.75 4.34 3.84 1sjuA9 ALA 14 HB3 -1.40 0.03 -0.04 -0.04 1.41 -0.05 1sjuA9 LEU 15 H -0.53 0.39 -0.03 -0.55 8.37 7.66 1sjuA9 LEU 15 HA -0.18 0.04 0.26 -0.75 4.35 3.71 1sjuA9 LEU 15 HB2 -0.87 0.11 0.29 -0.04 1.64 1.13 1sjuA9 LEU 15 HB3 -0.60 -0.09 -0.08 -0.04 1.64 0.84 1sjuA9 LEU 15 HG -0.17 0.06 0.04 -0.04 1.64 1.53 1sjuA9 LEU 15 HD13 -0.55 -0.01 -0.02 -0.04 0.93 0.30 1sjuA9 LEU 15 HD23 0.17 0.01 -0.25 -0.04 0.89 0.78 1sjuA9 TYR 16 H 0.00 0.67 -0.94 -0.55 8.29 7.47 1sjuA9 TYR 16 HA 0.28 -0.14 0.35 -0.75 4.56 4.30 1sjuA9 TYR 16 HB2 0.32 -0.16 -0.01 -0.04 3.06 3.16 1sjuA9 TYR 16 HB3 0.15 0.14 0.03 -0.04 2.98 3.25 1sjuA9 TYR 16 HD2 0.02 -0.03 0.07 -0.04 7.15 7.18 1sjuA9 TYR 16 HE2 0.01 -0.00 0.07 -0.04 6.85 6.89 1sjuA9 LEU 17 H -0.50 0.41 0.13 -0.55 8.37 7.86 1sjuA9 LEU 17 HA -0.73 0.05 0.42 -0.75 4.35 3.33 1sjuA9 LEU 17 HB2 -0.49 0.08 0.26 -0.04 1.64 1.45 1sjuA9 LEU 17 HB3 -0.19 0.02 -0.00 -0.04 1.64 1.42 1sjuA9 LEU 17 HG -0.44 0.02 0.11 -0.04 1.64 1.29 1sjuA9 LEU 17 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.80 1sjuA9 LEU 17 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 1sjuA9 VAL 18 H -0.18 0.69 -0.67 -0.55 8.24 7.53 1sjuA9 VAL 18 HA 0.00 0.04 0.34 -0.75 4.13 3.75 1sjuA9 VAL 18 HB -0.05 0.09 0.04 -0.04 2.12 2.16 1sjuA9 VAL 18 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.78 1sjuA9 VAL 18 HG23 -0.19 -0.06 -0.51 -0.04 0.95 0.14 1sjuA9 CYS 19 H 0.01 0.34 -0.16 -0.55 8.50 8.14 1sjuA9 CYS 19 HA 0.02 0.18 0.87 -0.75 4.58 4.90 1sjuA9 CYS 19 HB2 0.05 -0.05 0.00 -0.04 2.97 2.92 1sjuA9 CYS 19 HB3 0.05 0.01 0.05 -0.04 2.97 3.04 1sjuA9 GLY 20 H 0.06 0.27 0.06 -0.55 8.43 8.28 1sjuA9 GLY 20 HA2 0.02 0.08 0.35 -0.51 4.01 3.95 1sjuA9 GLY 20 HA3 0.05 -0.04 0.44 -0.51 4.01 3.95 1sjuA9 GLU 21 H 0.07 0.10 0.05 -0.55 8.60 8.27 1sjuA9 GLU 21 HA 0.18 0.02 0.39 -0.75 4.29 4.12 1sjuA9 GLU 21 HB2 0.24 0.27 -0.24 -0.04 2.09 2.32 1sjuA9 GLU 21 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 1sjuA9 GLU 21 HG2 -0.09 -0.08 0.12 -0.04 2.34 2.25 1sjuA9 GLU 21 HG3 -0.22 0.03 0.13 -0.04 2.34 2.24 1sjuA9 ARG 22 H -0.00 0.16 0.06 -0.55 8.46 8.13 1sjuA9 ARG 22 HA -0.05 0.23 0.92 -0.75 4.34 4.67 1sjuA9 ARG 22 HB2 -0.01 0.03 0.14 -0.04 1.90 2.03 1sjuA9 ARG 22 HB3 -0.02 0.01 0.23 -0.04 1.80 1.98 1sjuA9 ARG 22 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.64 1sjuA9 ARG 22 HG3 0.00 -0.09 -0.57 -0.04 1.67 0.97 1sjuA9 ARG 22 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 1sjuA9 ARG 22 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1sjuA9 GLY 23 H -0.24 0.06 -0.20 -0.55 8.43 7.51 1sjuA9 GLY 23 HA2 -0.66 -0.03 0.37 -0.51 4.01 3.17 1sjuA9 GLY 23 HA3 -0.21 0.14 0.41 -0.51 4.01 3.83 1sjuA9 PHE 24 H -1.08 0.10 0.13 -0.55 8.34 6.93 1sjuA9 PHE 24 HA 0.10 -0.03 0.94 -0.75 4.62 4.87 1sjuA9 PHE 24 HB2 0.11 0.26 0.03 -0.04 3.15 3.51 1sjuA9 PHE 24 HB3 0.04 0.03 -0.03 -0.04 3.06 3.06 1sjuA9 PHE 24 HD2 0.03 0.03 -0.29 -0.04 7.28 7.02 1sjuA9 PHE 24 HE2 0.01 0.05 -0.07 -0.04 7.38 7.33 1sjuA9 PHE 24 HZ -0.07 0.01 -0.09 -0.04 7.32 7.13 1sjuA9 PHE 25 H 0.44 0.44 -0.16 -0.55 8.34 8.51 1sjuA9 PHE 25 HA 0.16 0.08 0.39 -0.75 4.62 4.49 1sjuA9 PHE 25 HB2 0.08 0.18 -0.11 -0.04 3.15 3.27 1sjuA9 PHE 25 HB3 0.13 -0.01 0.04 -0.04 3.06 3.18 1sjuA9 PHE 25 HD2 0.03 0.03 0.01 -0.04 7.28 7.30 1sjuA9 PHE 25 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1sjuA9 PHE 25 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 1sjuA9 TYR 26 H 0.48 0.44 -0.72 -0.55 8.29 7.94 1sjuA9 TYR 26 HA -0.02 0.08 0.51 -0.75 4.56 4.37 1sjuA9 TYR 26 HB2 0.26 -0.01 0.03 -0.04 3.06 3.30 1sjuA9 TYR 26 HB3 0.06 -0.01 0.22 -0.04 2.98 3.21 1sjuA9 TYR 26 HD2 -0.06 0.05 -0.07 -0.04 7.15 7.03 1sjuA9 TYR 26 HE2 -0.28 -0.05 -0.05 -0.04 6.85 6.42 1sjuA9 THR 27 H -0.53 0.55 -0.40 -0.55 8.28 7.36 1sjuA9 THR 27 HA -0.17 0.12 0.61 -0.75 4.39 4.20 1sjuA9 THR 27 HB -0.19 -0.01 0.17 -0.04 4.32 4.26 1sjuA9 THR 27 HG23 -0.03 0.02 0.03 -0.04 1.22 1.20 1sjuA9 ASP 28 H -0.26 0.15 -0.09 -0.55 8.40 7.65 1sjuA9 ASP 28 HA -0.13 0.21 0.81 -0.75 4.63 4.77 1sjuA9 ASP 28 HB2 -0.26 0.10 -0.10 -0.04 2.71 2.40 1sjuA9 ASP 28 HB3 -0.08 -0.07 0.15 -0.04 2.70 2.66 1sjuA9 LYS 29 H -0.04 0.08 0.06 -0.55 8.42 7.96 1sjuA9 LYS 29 HA -0.05 0.19 0.54 -0.75 4.32 4.26 1sjuA9 LYS 29 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 1sjuA9 LYS 29 HB3 -0.02 -0.19 0.19 -0.04 1.79 1.72 1sjuA9 LYS 29 HG2 -0.01 0.08 0.00 -0.04 1.46 1.49 1sjuA9 LYS 29 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 1sjuA9 LYS 29 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1sjuA9 LYS 29 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1sjuA9 LYS 29 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1sjuA9 LYS 29 HE3 0.01 0.02 0.00 -0.04 2.99 2.99 1sjuA9 GLY 30 H -0.05 0.14 0.12 -0.55 8.43 8.10 1sjuA9 GLY 30 HA2 -0.09 0.16 0.41 -0.51 4.01 3.98 1sjuA9 GLY 30 HA3 -0.06 0.01 0.37 -0.51 4.01 3.82 1sjuA9 ILE 31 H -0.05 0.13 -0.06 -0.55 8.25 7.72 1sjuA9 ILE 31 HA -0.05 0.07 0.32 -0.75 4.18 3.77 1sjuA9 ILE 31 HB -0.15 0.13 -0.66 -0.04 1.89 1.17 1sjuA9 ILE 31 HG12 -0.08 0.03 -0.05 -0.04 1.49 1.35 1sjuA9 ILE 31 HG13 0.01 -0.04 -0.00 -0.04 1.21 1.14 1sjuA9 ILE 31 HG23 -0.36 0.00 -0.10 -0.04 0.93 0.43 1sjuA9 ILE 31 HD13 0.18 0.00 -0.06 -0.04 0.88 0.96 1sjuA9 VAL 32 H -0.18 1.30 0.26 -0.55 8.24 9.07 1sjuA9 VAL 32 HA -0.06 0.02 0.42 -0.75 4.13 3.76 1sjuA9 VAL 32 HB -0.09 0.12 0.07 -0.04 2.12 2.17 1sjuA9 VAL 32 HG13 -0.00 -0.02 0.09 -0.04 0.97 1.00 1sjuA9 VAL 32 HG23 -0.15 0.03 0.07 -0.04 0.95 0.86 1sjuA9 GLU 33 H -0.06 0.04 -1.00 -0.55 8.60 7.04 1sjuA9 GLU 33 HA -0.01 0.12 0.43 -0.75 4.29 4.07 1sjuA9 GLU 33 HB2 -0.03 -0.08 -0.06 -0.04 2.09 1.89 1sjuA9 GLU 33 HB3 -0.01 0.09 0.08 -0.04 1.99 2.11 1sjuA9 GLU 33 HG2 -0.03 -0.04 -0.10 -0.04 2.34 2.12 1sjuA9 GLU 33 HG3 -0.03 0.00 -0.00 -0.04 2.34 2.27 1sjuA9 GLN 34 H -0.02 0.26 -0.60 -0.55 8.47 7.56 1sjuA9 GLN 34 HA 0.01 0.23 0.86 -0.75 4.36 4.71 1sjuA9 GLN 34 HB2 -0.00 0.05 -0.05 -0.04 2.15 2.11 1sjuA9 GLN 34 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1sjuA9 GLN 34 HG2 -0.00 0.09 -0.48 -0.04 2.40 1.96 1sjuA9 GLN 34 HG3 -0.01 -0.05 -0.14 -0.04 2.39 2.14 1sjuA9 GLN 34 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1sjuA9 GLN 34 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1sjuA9 CYS 35 H -0.00 0.04 0.00 -0.55 8.50 8.00 1sjuA9 CYS 35 HA 0.04 0.41 0.80 -0.75 4.58 5.07 1sjuA9 CYS 35 HB2 -0.00 -0.04 0.05 -0.04 2.97 2.93 1sjuA9 CYS 35 HB3 0.03 -0.02 0.11 -0.04 2.97 3.05 1sjuA9 CYS 36 H 0.04 0.12 -0.08 -0.55 8.50 8.03 1sjuA9 CYS 36 HA 0.06 -0.07 0.94 -0.75 4.58 4.75 1sjuA9 CYS 36 HB2 0.00 -0.16 0.19 -0.04 2.97 2.96 1sjuA9 CYS 36 HB3 0.01 0.11 0.14 -0.04 2.97 3.18 1sjuA9 THR 37 H 0.08 -0.02 -0.13 -0.55 8.28 7.66 1sjuA9 THR 37 HA 0.20 0.19 0.74 -0.75 4.39 4.77 1sjuA9 THR 37 HB 0.04 -0.03 0.01 -0.04 4.32 4.30 1sjuA9 THR 37 HG23 0.04 0.02 -0.11 -0.04 1.22 1.12 1sjuA9 SER 38 H 0.10 -0.03 -0.30 -0.55 8.46 7.68 1sjuA9 SER 38 HA -0.12 0.15 0.66 -0.75 4.49 4.43 1sjuA9 SER 38 HB2 0.00 0.00 -0.17 -0.04 3.95 3.75 1sjuA9 SER 38 HB3 0.00 0.14 0.01 -0.04 3.93 4.05 1sjuA9 ILE 39 H -0.09 0.12 0.16 -0.55 8.25 7.89 1sjuA9 ILE 39 HA -0.02 0.05 0.77 -0.75 4.18 4.23 1sjuA9 ILE 39 HB -0.06 0.02 0.14 -0.04 1.89 1.95 1sjuA9 ILE 39 HG12 -0.08 0.04 0.02 -0.04 1.49 1.43 1sjuA9 ILE 39 HG13 -0.07 -0.17 0.20 -0.04 1.21 1.13 1sjuA9 ILE 39 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1sjuA9 ILE 39 HD13 -0.29 0.01 -0.16 -0.04 0.88 0.41 1sjuA9 CYS 40 H 0.04 0.11 0.11 -0.55 8.50 8.21 1sjuA9 CYS 40 HA 0.03 0.27 0.86 -0.75 4.58 4.98 1sjuA9 CYS 40 HB2 0.05 -0.05 0.13 -0.04 2.97 3.07 1sjuA9 CYS 40 HB3 0.05 0.01 0.07 -0.04 2.97 3.05 1sjuA9 SER 41 H 0.08 0.13 -0.02 -0.55 8.46 8.11 1sjuA9 SER 41 HA 0.07 0.17 0.59 -0.75 4.49 4.57 1sjuA9 SER 41 HB2 0.11 0.01 -0.16 -0.04 3.95 3.87 1sjuA9 SER 41 HB3 0.17 -0.24 0.16 -0.04 3.93 3.97 1sjuA9 LEU 42 H 0.09 0.25 0.06 -0.55 8.37 8.23 1sjuA9 LEU 42 HA 0.26 0.05 0.30 -0.75 4.35 4.21 1sjuA9 LEU 42 HB2 0.01 0.15 0.11 -0.04 1.64 1.87 1sjuA9 LEU 42 HB3 0.06 -0.08 0.07 -0.04 1.64 1.66 1sjuA9 LEU 42 HG 0.05 0.17 -0.05 -0.04 1.64 1.77 1sjuA9 LEU 42 HD13 0.13 -0.03 -0.32 -0.04 0.93 0.67 1sjuA9 LEU 42 HD23 0.33 -0.00 -0.03 -0.04 0.89 1.15 1sjuA9 TYR 43 H 0.21 -0.04 -0.64 -0.55 8.29 7.28 1sjuA9 TYR 43 HA 0.07 0.14 0.39 -0.75 4.56 4.40 1sjuA9 TYR 43 HB2 0.04 0.02 0.05 -0.04 3.06 3.12 1sjuA9 TYR 43 HB3 0.05 -0.09 0.06 -0.04 2.98 2.96 1sjuA9 TYR 43 HD2 0.04 -0.02 -0.08 -0.04 7.15 7.05 1sjuA9 TYR 43 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1sjuA9 GLN 44 H 0.22 0.16 0.03 -0.55 8.47 8.34 1sjuA9 GLN 44 HA 0.01 0.09 0.42 -0.75 4.36 4.13 1sjuA9 GLN 44 HB2 0.16 -0.03 0.17 -0.04 2.15 2.41 1sjuA9 GLN 44 HB3 0.21 -0.01 -0.05 -0.04 2.02 2.13 1sjuA9 GLN 44 HG2 0.17 0.05 0.03 -0.04 2.40 2.60 1sjuA9 GLN 44 HG3 0.21 -0.02 0.03 -0.04 2.39 2.57 1sjuA9 GLN 44 HE21 0.11 0.01 -0.02 -0.04 6.97 7.03 1sjuA9 GLN 44 HE22 0.09 -0.00 -0.02 -0.04 7.69 7.71 1sjuA9 LEU 45 H 0.14 0.39 -0.20 -0.55 8.37 8.16 1sjuA9 LEU 45 HA 0.25 0.01 0.27 -0.75 4.35 4.13 1sjuA9 LEU 45 HB2 0.01 -0.12 -0.03 -0.04 1.64 1.46 1sjuA9 LEU 45 HB3 0.13 0.03 -0.08 -0.04 1.64 1.68 1sjuA9 LEU 45 HG -0.06 -0.03 0.03 -0.04 1.64 1.53 1sjuA9 LEU 45 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.66 1sjuA9 LEU 45 HD23 -0.03 0.06 -0.34 -0.04 0.89 0.53 1sjuA9 GLU 46 H 0.05 0.27 -0.87 -0.55 8.60 7.50 1sjuA9 GLU 46 HA 0.04 -0.01 0.34 -0.75 4.29 3.90 1sjuA9 GLU 46 HB2 -0.03 0.14 0.25 -0.04 2.09 2.41 1sjuA9 GLU 46 HB3 -0.18 -0.00 0.03 -0.04 1.99 1.80 1sjuA9 GLU 46 HG2 0.04 0.00 0.06 -0.04 2.34 2.39 1sjuA9 GLU 46 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 1sjuA9 ASN 47 H 0.09 0.49 -0.75 -0.55 8.53 7.81 1sjuA9 ASN 47 HA -0.05 0.17 0.88 -0.75 4.76 5.00 1sjuA9 ASN 47 HB2 -0.16 0.01 0.03 -0.04 2.88 2.72 1sjuA9 ASN 47 HB3 -0.21 -0.01 0.19 -0.04 2.79 2.71 1sjuA9 ASN 47 HD21 -0.17 -0.03 0.10 -0.04 7.03 6.88 1sjuA9 ASN 47 HD22 -0.11 -0.03 0.05 -0.04 7.74 7.61 1sjuA9 TYR 48 H 0.19 0.31 -0.29 -0.55 8.29 7.94 1sjuA9 TYR 48 HA 0.21 0.23 0.88 -0.75 4.56 5.12 1sjuA9 TYR 48 HB2 0.06 0.17 0.05 -0.04 3.06 3.31 1sjuA9 TYR 48 HB3 0.23 -0.11 0.06 -0.04 2.98 3.11 1sjuA9 TYR 48 HD2 0.09 0.05 -0.06 -0.04 7.15 7.19 1sjuA9 TYR 48 HE2 0.03 -0.06 -0.19 -0.04 6.85 6.58 1sjuA9 CYS 49 H 0.14 0.17 -0.08 -0.55 8.50 8.18 1sjuA9 CYS 49 HA 0.34 -0.04 0.83 -0.75 4.58 4.96 1sjuA9 CYS 49 HB2 0.10 0.08 0.07 -0.04 2.97 3.18 1sjuA9 CYS 49 HB3 0.11 0.05 0.13 -0.04 2.97 3.22 1sjuA9 ASN 50 H 0.10 0.30 0.18 -0.55 8.53 8.57 1sjuA9 ASN 50 HA 0.06 0.16 0.50 -0.75 4.76 4.73 1sjuA9 ASN 50 HB2 0.02 0.43 0.15 -0.04 2.88 3.44 1sjuA9 ASN 50 HB3 0.02 -0.05 0.05 -0.04 2.79 2.77 1sjuA9 ASN 50 HD21 0.08 -0.01 -0.10 -0.04 7.03 6.95 1sjuA9 ASN 50 HD22 0.21 -0.01 -0.24 -0.04 7.74 7.65