============================================================================= 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 6.843 0.430 -2.992 -99.200 -91.000 HIS 5 0.900 2.579 12.587 -5.327 -99.200 -91.000 TYR 16 0.840 2.067 -8.258 -8.305 -99.200 -91.000 PHE 24 1.000 -3.155 -6.132 -3.308 -99.200 -91.000 PHE 25 1.000 -6.208 -5.763 4.884 -99.200 -91.000 TYR 26 0.840 -5.777 -1.964 -1.245 -99.200 -91.000 TYR 43 0.840 9.312 -1.123 8.182 -99.200 -91.000 TYR 48 0.840 -1.998 -1.732 5.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjuA5 PHE 1 HA 0.02 0.07 0.15 -0.75 4.62 4.11 1sjuA5 PHE 1 HB2 0.03 0.04 0.04 -0.04 3.15 3.23 1sjuA5 PHE 1 HB3 0.02 -0.00 0.01 -0.04 3.06 3.05 1sjuA5 PHE 1 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 1sjuA5 PHE 1 HE2 0.04 0.00 -0.09 -0.04 7.38 7.30 1sjuA5 PHE 1 HZ 0.03 0.05 -0.10 -0.04 7.32 7.26 1sjuA5 VAL 2 H -0.06 0.31 0.08 -0.55 8.24 8.01 1sjuA5 VAL 2 HA -0.55 0.09 0.62 -0.75 4.13 3.54 1sjuA5 VAL 2 HB -0.12 -0.02 0.10 -0.04 2.12 2.04 1sjuA5 VAL 2 HG13 -0.08 0.02 -0.01 -0.04 0.97 0.86 1sjuA5 VAL 2 HG23 -0.04 0.01 0.00 -0.04 0.95 0.88 1sjuA5 ASN 3 H -0.11 0.07 -0.28 -0.55 8.53 7.66 1sjuA5 ASN 3 HA -0.08 -0.05 0.17 -0.75 4.76 4.05 1sjuA5 ASN 3 HB2 -0.06 -0.00 0.17 -0.04 2.88 2.95 1sjuA5 ASN 3 HB3 -0.08 0.20 0.24 -0.04 2.79 3.12 1sjuA5 ASN 3 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.93 1sjuA5 ASN 3 HD22 -0.05 -0.00 -0.10 -0.04 7.74 7.55 1sjuA5 GLN 4 H -0.06 0.09 -0.01 -0.55 8.47 7.94 1sjuA5 GLN 4 HA -0.20 0.21 0.83 -0.75 4.36 4.44 1sjuA5 GLN 4 HB2 -0.21 -0.07 0.15 -0.04 2.15 1.98 1sjuA5 GLN 4 HB3 -0.09 -0.04 -0.10 -0.04 2.02 1.76 1sjuA5 GLN 4 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 1sjuA5 GLN 4 HG3 0.01 0.38 -0.27 -0.04 2.39 2.47 1sjuA5 GLN 4 HE21 0.07 0.15 0.00 -0.04 6.97 7.15 1sjuA5 GLN 4 HE22 0.06 -0.06 0.01 -0.04 7.69 7.65 1sjuA5 HIS 5 H -0.60 0.06 0.09 -0.55 8.41 7.41 1sjuA5 HIS 5 HA 0.02 0.13 0.24 -0.75 4.63 4.27 1sjuA5 HIS 5 HB2 0.03 -0.04 0.03 -0.04 3.26 3.24 1sjuA5 HIS 5 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 1sjuA5 HIS 5 HD2 0.01 0.16 -0.17 -0.04 6.97 6.93 1sjuA5 HIS 5 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 1sjuA5 LEU 6 H 0.13 0.22 0.27 -0.55 8.37 8.44 1sjuA5 LEU 6 HA 0.11 0.10 0.68 -0.75 4.35 4.48 1sjuA5 LEU 6 HB2 0.10 0.14 -0.16 -0.04 1.64 1.68 1sjuA5 LEU 6 HB3 0.10 -0.20 -0.10 -0.04 1.64 1.39 1sjuA5 LEU 6 HG 0.13 -0.13 -0.28 -0.04 1.64 1.33 1sjuA5 LEU 6 HD13 0.22 0.06 -0.03 -0.04 0.93 1.13 1sjuA5 LEU 6 HD23 0.22 -0.01 -0.08 -0.04 0.89 0.98 1sjuA5 CYS 7 H 0.07 0.38 -0.09 -0.55 8.50 8.31 1sjuA5 CYS 7 HA 0.02 0.03 0.38 -0.75 4.58 4.26 1sjuA5 CYS 7 HB2 0.03 0.07 -0.23 -0.04 2.97 2.79 1sjuA5 CYS 7 HB3 0.01 0.01 0.12 -0.04 2.97 3.07 1sjuA5 GLY 8 H -0.03 0.20 0.14 -0.55 8.43 8.20 1sjuA5 GLY 8 HA2 -0.14 -0.01 0.35 -0.51 4.01 3.69 1sjuA5 GLY 8 HA3 -0.12 0.11 0.34 -0.51 4.01 3.83 1sjuA5 SER 9 H -0.04 0.07 -0.22 -0.55 8.46 7.73 1sjuA5 SER 9 HA -0.03 0.02 0.39 -0.75 4.49 4.12 1sjuA5 SER 9 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 1sjuA5 SER 9 HB3 0.00 0.05 0.20 -0.04 3.93 4.14 1sjuA5 ASP 10 H 0.02 0.36 0.09 -0.55 8.40 8.33 1sjuA5 ASP 10 HA 0.03 0.00 0.43 -0.75 4.63 4.34 1sjuA5 ASP 10 HB2 0.07 0.23 0.21 -0.04 2.71 3.18 1sjuA5 ASP 10 HB3 0.09 -0.02 0.12 -0.04 2.70 2.85 1sjuA5 LEU 11 H 0.02 0.47 -1.03 -0.55 8.37 7.28 1sjuA5 LEU 11 HA 0.11 0.03 0.30 -0.75 4.35 4.03 1sjuA5 LEU 11 HB2 0.02 0.01 -0.96 -0.04 1.64 0.67 1sjuA5 LEU 11 HB3 0.09 -0.01 -0.09 -0.04 1.64 1.59 1sjuA5 LEU 11 HG 0.14 -0.12 -0.13 -0.04 1.64 1.50 1sjuA5 LEU 11 HD13 0.13 0.01 -0.07 -0.04 0.93 0.96 1sjuA5 LEU 11 HD23 0.08 0.05 -0.32 -0.04 0.89 0.66 1sjuA5 VAL 12 H -0.05 0.78 0.14 -0.55 8.24 8.56 1sjuA5 VAL 12 HA -0.57 0.03 0.52 -0.75 4.13 3.36 1sjuA5 VAL 12 HB 0.01 0.00 0.03 -0.04 2.12 2.12 1sjuA5 VAL 12 HG13 -0.48 -0.04 0.03 -0.04 0.97 0.44 1sjuA5 VAL 12 HG23 0.08 0.05 -0.04 -0.04 0.95 1.00 1sjuA5 GLU 13 H 0.03 0.52 -0.02 -0.55 8.60 8.58 1sjuA5 GLU 13 HA 0.10 0.02 0.35 -0.75 4.29 4.01 1sjuA5 GLU 13 HB2 0.02 0.09 0.14 -0.04 2.09 2.29 1sjuA5 GLU 13 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1sjuA5 GLU 13 HG2 -0.03 -0.02 0.13 -0.04 2.34 2.37 1sjuA5 GLU 13 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1sjuA5 ALA 14 H 0.06 0.20 -0.89 -0.55 8.40 7.23 1sjuA5 ALA 14 HA -0.04 0.12 0.65 -0.75 4.34 4.31 1sjuA5 ALA 14 HB3 -0.04 0.04 0.08 -0.04 1.41 1.46 1sjuA5 LEU 15 H 0.04 0.54 0.07 -0.55 8.37 8.47 1sjuA5 LEU 15 HA 0.14 0.03 0.26 -0.75 4.35 4.03 1sjuA5 LEU 15 HB2 -0.76 0.03 0.14 -0.04 1.64 1.01 1sjuA5 LEU 15 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 1sjuA5 LEU 15 HG 0.02 0.08 0.12 -0.04 1.64 1.82 1sjuA5 LEU 15 HD13 -0.42 -0.03 -0.07 -0.04 0.93 0.37 1sjuA5 LEU 15 HD23 0.18 -0.04 -0.05 -0.04 0.89 0.94 1sjuA5 TYR 16 H 0.44 0.38 -1.02 -0.55 8.29 7.53 1sjuA5 TYR 16 HA 0.30 -0.23 0.44 -0.75 4.56 4.32 1sjuA5 TYR 16 HB2 0.35 -0.12 0.02 -0.04 3.06 3.27 1sjuA5 TYR 16 HB3 0.31 0.19 0.03 -0.04 2.98 3.47 1sjuA5 TYR 16 HD2 0.04 0.06 0.08 -0.04 7.15 7.29 1sjuA5 TYR 16 HE2 0.01 -0.03 0.04 -0.04 6.85 6.82 1sjuA5 LEU 17 H 0.27 0.32 0.04 -0.55 8.37 8.45 1sjuA5 LEU 17 HA -0.52 0.07 0.43 -0.75 4.35 3.58 1sjuA5 LEU 17 HB2 0.15 0.07 0.21 -0.04 1.64 2.03 1sjuA5 LEU 17 HB3 -0.13 -0.03 0.03 -0.04 1.64 1.48 1sjuA5 LEU 17 HG -0.14 0.03 0.14 -0.04 1.64 1.63 1sjuA5 LEU 17 HD13 0.13 -0.01 0.04 -0.04 0.93 1.05 1sjuA5 LEU 17 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 1sjuA5 VAL 18 H 0.02 0.61 -0.67 -0.55 8.24 7.65 1sjuA5 VAL 18 HA 0.04 0.04 0.42 -0.75 4.13 3.88 1sjuA5 VAL 18 HB 0.12 0.03 -0.01 -0.04 2.12 2.22 1sjuA5 VAL 18 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.94 1sjuA5 VAL 18 HG23 0.19 -0.03 -0.52 -0.04 0.95 0.55 1sjuA5 CYS 19 H 0.02 0.36 -0.19 -0.55 8.50 8.14 1sjuA5 CYS 19 HA -0.01 0.21 0.80 -0.75 4.58 4.82 1sjuA5 CYS 19 HB2 0.09 0.14 0.25 -0.04 2.97 3.40 1sjuA5 CYS 19 HB3 0.01 -0.20 0.09 -0.04 2.97 2.83 1sjuA5 GLY 20 H -0.08 0.02 0.12 -0.55 8.43 7.94 1sjuA5 GLY 20 HA2 -0.16 0.15 0.42 -0.51 4.01 3.90 1sjuA5 GLY 20 HA3 -0.08 -0.02 0.40 -0.51 4.01 3.80 1sjuA5 GLU 21 H -0.04 0.10 0.07 -0.55 8.60 8.18 1sjuA5 GLU 21 HA 0.09 0.13 0.59 -0.75 4.29 4.34 1sjuA5 GLU 21 HB2 0.00 0.04 -0.30 -0.04 2.09 1.79 1sjuA5 GLU 21 HB3 0.02 -0.00 0.19 -0.04 1.99 2.16 1sjuA5 GLU 21 HG2 0.15 -0.04 0.08 -0.04 2.34 2.49 1sjuA5 GLU 21 HG3 0.27 0.09 0.10 -0.04 2.34 2.77 1sjuA5 ARG 22 H -0.02 -0.03 0.19 -0.55 8.46 8.05 1sjuA5 ARG 22 HA -0.03 0.31 0.96 -0.75 4.34 4.82 1sjuA5 ARG 22 HB2 -0.01 -0.12 0.10 -0.04 1.90 1.83 1sjuA5 ARG 22 HB3 -0.02 -0.03 -0.00 -0.04 1.80 1.71 1sjuA5 ARG 22 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 1sjuA5 ARG 22 HG3 -0.01 0.11 0.13 -0.04 1.67 1.85 1sjuA5 ARG 22 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1sjuA5 ARG 22 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1sjuA5 GLY 23 H -0.18 -0.14 0.17 -0.55 8.43 7.74 1sjuA5 GLY 23 HA2 -1.05 -0.01 0.27 -0.51 4.01 2.71 1sjuA5 GLY 23 HA3 -0.42 0.25 0.79 -0.51 4.01 4.12 1sjuA5 PHE 24 H -0.18 -0.20 0.08 -0.55 8.34 7.49 1sjuA5 PHE 24 HA 0.14 -0.12 0.53 -0.75 4.62 4.41 1sjuA5 PHE 24 HB2 0.10 -0.19 0.30 -0.04 3.15 3.32 1sjuA5 PHE 24 HB3 0.13 0.10 0.17 -0.04 3.06 3.42 1sjuA5 PHE 24 HD2 0.22 -0.06 -0.29 -0.04 7.28 7.11 1sjuA5 PHE 24 HE2 0.26 0.03 -0.05 -0.04 7.38 7.58 1sjuA5 PHE 24 HZ 0.14 -0.00 -0.13 -0.04 7.32 7.29 1sjuA5 PHE 25 H 0.67 0.41 0.14 -0.55 8.34 9.01 1sjuA5 PHE 25 HA 0.10 0.29 0.81 -0.75 4.62 5.06 1sjuA5 PHE 25 HB2 0.06 0.02 0.06 -0.04 3.15 3.25 1sjuA5 PHE 25 HB3 0.08 -0.03 -0.16 -0.04 3.06 2.90 1sjuA5 PHE 25 HD2 0.07 0.07 0.02 -0.04 7.28 7.39 1sjuA5 PHE 25 HE2 -0.03 0.01 0.01 -0.04 7.38 7.33 1sjuA5 PHE 25 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 1sjuA5 TYR 26 H 0.41 0.21 -0.17 -0.55 8.29 8.19 1sjuA5 TYR 26 HA -0.38 -0.07 0.35 -0.75 4.56 3.70 1sjuA5 TYR 26 HB2 0.38 0.13 0.12 -0.04 3.06 3.66 1sjuA5 TYR 26 HB3 0.02 -0.03 0.09 -0.04 2.98 3.02 1sjuA5 TYR 26 HD2 -0.38 -0.00 -0.01 -0.04 7.15 6.71 1sjuA5 TYR 26 HE2 -0.32 -0.04 -0.23 -0.04 6.85 6.22 1sjuA5 THR 27 H -0.54 0.13 0.33 -0.55 8.28 7.66 1sjuA5 THR 27 HA -0.04 0.18 0.97 -0.75 4.39 4.73 1sjuA5 THR 27 HB -0.10 0.14 0.04 -0.04 4.32 4.36 1sjuA5 THR 27 HG23 -0.18 -0.04 0.17 -0.04 1.22 1.13 1sjuA5 ASP 28 H -0.02 0.26 0.09 -0.55 8.40 8.18 1sjuA5 ASP 28 HA -0.02 0.05 0.30 -0.75 4.63 4.20 1sjuA5 ASP 28 HB2 -0.03 0.13 -0.48 -0.04 2.71 2.29 1sjuA5 ASP 28 HB3 -0.02 -0.00 0.11 -0.04 2.70 2.75 1sjuA5 LYS 29 H -0.01 -0.02 -0.92 -0.55 8.42 6.92 1sjuA5 LYS 29 HA 0.12 -0.09 0.19 -0.75 4.32 3.78 1sjuA5 LYS 29 HB2 -0.06 0.03 0.14 -0.04 1.87 1.93 1sjuA5 LYS 29 HB3 -0.17 -0.03 -0.03 -0.04 1.79 1.52 1sjuA5 LYS 29 HG2 -0.06 -0.15 -0.68 -0.04 1.46 0.53 1sjuA5 LYS 29 HG3 -0.04 0.34 -0.13 -0.04 1.46 1.59 1sjuA5 LYS 29 HD2 -0.07 0.01 0.01 -0.04 1.69 1.60 1sjuA5 LYS 29 HD3 -0.13 -0.06 -0.04 -0.04 1.68 1.41 1sjuA5 LYS 29 HE2 -0.05 -0.01 -0.11 -0.04 2.99 2.78 1sjuA5 LYS 29 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.90 1sjuA5 GLY 30 H -0.05 0.16 -0.16 -0.55 8.43 7.83 1sjuA5 GLY 30 HA2 -0.01 0.21 0.61 -0.51 4.01 4.31 1sjuA5 GLY 30 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1sjuA5 ILE 31 H 0.01 0.01 -0.91 -0.55 8.25 6.81 1sjuA5 ILE 31 HA -0.01 0.19 0.68 -0.75 4.18 4.29 1sjuA5 ILE 31 HB -0.13 0.12 -0.24 -0.04 1.89 1.60 1sjuA5 ILE 31 HG12 -0.12 -0.07 0.06 -0.04 1.49 1.31 1sjuA5 ILE 31 HG13 -0.03 -0.05 0.13 -0.04 1.21 1.23 1sjuA5 ILE 31 HG23 -0.12 0.00 -0.14 -0.04 0.93 0.63 1sjuA5 ILE 31 HD13 -0.16 0.06 -0.04 -0.04 0.88 0.70 1sjuA5 VAL 32 H 0.00 0.19 0.09 -0.55 8.24 7.98 1sjuA5 VAL 32 HA 0.06 0.01 0.31 -0.75 4.13 3.76 1sjuA5 VAL 32 HB 0.06 0.04 -0.47 -0.04 2.12 1.71 1sjuA5 VAL 32 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 1sjuA5 VAL 32 HG23 0.00 -0.04 0.06 -0.04 0.95 0.93 1sjuA5 GLU 33 H 0.01 0.13 -0.61 -0.55 8.60 7.59 1sjuA5 GLU 33 HA 0.01 0.16 0.72 -0.75 4.29 4.42 1sjuA5 GLU 33 HB2 0.01 0.05 -0.07 -0.04 2.09 2.04 1sjuA5 GLU 33 HB3 0.01 0.05 0.09 -0.04 1.99 2.09 1sjuA5 GLU 33 HG2 -0.00 0.03 -0.19 -0.04 2.34 2.14 1sjuA5 GLU 33 HG3 0.00 -0.04 -0.24 -0.04 2.34 2.01 1sjuA5 GLN 34 H 0.03 -0.08 -0.21 -0.55 8.47 7.66 1sjuA5 GLN 34 HA 0.03 0.27 0.71 -0.75 4.36 4.62 1sjuA5 GLN 34 HB2 0.04 -0.09 -0.00 -0.04 2.15 2.06 1sjuA5 GLN 34 HB3 0.05 0.01 -0.14 -0.04 2.02 1.89 1sjuA5 GLN 34 HG2 0.04 0.03 -0.04 -0.04 2.40 2.39 1sjuA5 GLN 34 HG3 0.03 0.08 -0.02 -0.04 2.39 2.45 1sjuA5 GLN 34 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 1sjuA5 GLN 34 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 1sjuA5 CYS 35 H 0.04 -0.10 -0.29 -0.55 8.50 7.61 1sjuA5 CYS 35 HA 0.05 0.38 0.76 -0.75 4.58 5.02 1sjuA5 CYS 35 HB2 0.07 -0.08 -0.06 -0.04 2.97 2.86 1sjuA5 CYS 35 HB3 0.07 0.14 0.05 -0.04 2.97 3.19 1sjuA5 CYS 36 H 0.04 -0.03 -0.29 -0.55 8.50 7.67 1sjuA5 CYS 36 HA 0.06 -0.04 0.86 -0.75 4.58 4.70 1sjuA5 CYS 36 HB2 0.02 -0.02 0.26 -0.04 2.97 3.19 1sjuA5 CYS 36 HB3 0.02 -0.01 0.24 -0.04 2.97 3.17 1sjuA5 THR 37 H 0.03 -0.01 -0.03 -0.55 8.28 7.73 1sjuA5 THR 37 HA 0.00 0.19 0.77 -0.75 4.39 4.60 1sjuA5 THR 37 HB -0.00 0.02 0.04 -0.04 4.32 4.33 1sjuA5 THR 37 HG23 0.01 -0.04 0.11 -0.04 1.22 1.27 1sjuA5 SER 38 H 0.04 -0.01 -0.05 -0.55 8.46 7.89 1sjuA5 SER 38 HA 0.06 0.16 0.58 -0.75 4.49 4.54 1sjuA5 SER 38 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 1sjuA5 SER 38 HB3 0.03 0.06 0.10 -0.04 3.93 4.07 1sjuA5 ILE 39 H 0.03 0.10 0.09 -0.55 8.25 7.92 1sjuA5 ILE 39 HA 0.02 0.12 0.61 -0.75 4.18 4.18 1sjuA5 ILE 39 HB -0.01 -0.01 0.06 -0.04 1.89 1.89 1sjuA5 ILE 39 HG12 0.01 -0.09 -0.04 -0.04 1.49 1.33 1sjuA5 ILE 39 HG13 -0.04 0.07 -0.03 -0.04 1.21 1.17 1sjuA5 ILE 39 HG23 -0.04 0.02 -0.27 -0.04 0.93 0.59 1sjuA5 ILE 39 HD13 -0.04 0.01 -0.45 -0.04 0.88 0.36 1sjuA5 CYS 40 H 0.01 0.05 -0.04 -0.55 8.50 7.98 1sjuA5 CYS 40 HA 0.02 0.23 0.81 -0.75 4.58 4.89 1sjuA5 CYS 40 HB2 0.05 -0.08 0.04 -0.04 2.97 2.94 1sjuA5 CYS 40 HB3 0.05 0.06 -0.26 -0.04 2.97 2.77 1sjuA5 SER 41 H 0.03 0.09 -0.09 -0.55 8.46 7.94 1sjuA5 SER 41 HA -0.03 0.23 0.59 -0.75 4.49 4.53 1sjuA5 SER 41 HB2 0.02 0.05 -0.31 -0.04 3.95 3.66 1sjuA5 SER 41 HB3 0.04 -0.22 0.17 -0.04 3.93 3.87 1sjuA5 LEU 42 H -0.10 0.40 0.01 -0.55 8.37 8.13 1sjuA5 LEU 42 HA -0.11 0.02 0.32 -0.75 4.35 3.83 1sjuA5 LEU 42 HB2 -0.46 0.15 0.21 -0.04 1.64 1.50 1sjuA5 LEU 42 HB3 -0.14 -0.01 0.11 -0.04 1.64 1.55 1sjuA5 LEU 42 HG -0.54 0.05 -0.04 -0.04 1.64 1.07 1sjuA5 LEU 42 HD13 0.04 -0.00 -0.31 -0.04 0.93 0.62 1sjuA5 LEU 42 HD23 -0.10 -0.01 0.05 -0.04 0.89 0.78 1sjuA5 TYR 43 H 0.11 0.03 -0.61 -0.55 8.29 7.27 1sjuA5 TYR 43 HA -0.06 0.07 0.35 -0.75 4.56 4.17 1sjuA5 TYR 43 HB2 -0.06 -0.03 0.08 -0.04 3.06 3.02 1sjuA5 TYR 43 HB3 -0.05 0.01 0.04 -0.04 2.98 2.93 1sjuA5 TYR 43 HD2 -0.05 -0.02 -0.02 -0.04 7.15 7.02 1sjuA5 TYR 43 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 1sjuA5 GLN 44 H 0.08 0.25 0.04 -0.55 8.47 8.29 1sjuA5 GLN 44 HA -0.15 0.08 0.39 -0.75 4.36 3.92 1sjuA5 GLN 44 HB2 0.04 0.00 0.14 -0.04 2.15 2.29 1sjuA5 GLN 44 HB3 0.06 -0.05 -0.10 -0.04 2.02 1.90 1sjuA5 GLN 44 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.39 1sjuA5 GLN 44 HG3 -0.07 0.04 0.06 -0.04 2.39 2.39 1sjuA5 GLN 44 HE21 0.04 -0.02 0.00 -0.04 6.97 6.96 1sjuA5 GLN 44 HE22 0.05 0.02 -0.00 -0.04 7.69 7.71 1sjuA5 LEU 45 H 0.01 0.27 -0.44 -0.55 8.37 7.66 1sjuA5 LEU 45 HA 0.33 -0.04 0.29 -0.75 4.35 4.17 1sjuA5 LEU 45 HB2 0.10 -0.14 -0.05 -0.04 1.64 1.51 1sjuA5 LEU 45 HB3 0.05 0.21 0.12 -0.04 1.64 1.98 1sjuA5 LEU 45 HG 0.23 -0.06 0.00 -0.04 1.64 1.77 1sjuA5 LEU 45 HD13 0.16 -0.00 -0.03 -0.04 0.93 1.03 1sjuA5 LEU 45 HD23 0.22 0.02 -0.32 -0.04 0.89 0.77 1sjuA5 GLU 46 H -0.07 0.71 -0.12 -0.55 8.60 8.58 1sjuA5 GLU 46 HA 0.00 -0.05 0.31 -0.75 4.29 3.81 1sjuA5 GLU 46 HB2 -0.06 0.04 0.12 -0.04 2.09 2.15 1sjuA5 GLU 46 HB3 -0.19 0.05 -0.00 -0.04 1.99 1.81 1sjuA5 GLU 46 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.25 1sjuA5 GLU 46 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1sjuA5 ASN 47 H -0.43 0.37 -0.98 -0.55 8.53 6.95 1sjuA5 ASN 47 HA -0.28 0.09 0.58 -0.75 4.76 4.39 1sjuA5 ASN 47 HB2 -0.53 0.23 0.22 -0.04 2.88 2.76 1sjuA5 ASN 47 HB3 -0.51 -0.09 0.25 -0.04 2.79 2.40 1sjuA5 ASN 47 HD21 -0.19 -0.05 0.02 -0.04 7.03 6.76 1sjuA5 ASN 47 HD22 -0.17 -0.03 -0.01 -0.04 7.74 7.48 1sjuA5 TYR 48 H -0.13 0.29 -0.80 -0.55 8.29 7.10 1sjuA5 TYR 48 HA -0.16 0.18 0.82 -0.75 4.56 4.64 1sjuA5 TYR 48 HB2 -0.02 0.09 0.11 -0.04 3.06 3.20 1sjuA5 TYR 48 HB3 0.21 -0.19 0.17 -0.04 2.98 3.13 1sjuA5 TYR 48 HD2 -0.01 0.03 0.08 -0.04 7.15 7.21 1sjuA5 TYR 48 HE2 0.03 -0.10 -0.14 -0.04 6.85 6.59 1sjuA5 CYS 49 H -0.01 0.41 -0.01 -0.55 8.50 8.34 1sjuA5 CYS 49 HA 0.19 -0.03 0.40 -0.75 4.58 4.39 1sjuA5 CYS 49 HB2 0.16 -0.27 0.22 -0.04 2.97 3.05 1sjuA5 CYS 49 HB3 0.35 0.11 -0.00 -0.04 2.97 3.39 1sjuA5 ASN 50 H 0.05 -0.00 0.06 -0.55 8.53 8.09 1sjuA5 ASN 50 HA -0.02 0.31 0.73 -0.75 4.76 5.03 1sjuA5 ASN 50 HB2 0.00 -0.02 0.04 -0.04 2.88 2.86 1sjuA5 ASN 50 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 1sjuA5 ASN 50 HD21 0.04 -0.08 -0.15 -0.04 7.03 6.81 1sjuA5 ASN 50 HD22 0.05 0.08 -0.27 -0.04 7.74 7.55