============================================================================= 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 5.932 1.267 -2.953 -99.200 -91.000 HIS 5 0.900 0.795 12.124 -3.668 -99.200 -91.000 TYR 16 0.840 2.514 -7.920 -8.707 -99.200 -91.000 PHE 24 1.000 -3.258 -7.157 -3.180 -99.200 -91.000 PHE 25 1.000 -7.039 -8.903 4.778 -99.200 -91.000 TYR 26 0.840 -5.888 -0.943 -1.785 -99.200 -91.000 TYR 43 0.840 9.718 -1.265 7.841 -99.200 -91.000 TYR 48 0.840 -2.544 -1.602 5.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjuA4 PHE 1 HA -0.00 0.02 0.12 -0.75 4.62 4.00 1sjuA4 PHE 1 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 1sjuA4 PHE 1 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 1sjuA4 PHE 1 HD2 -0.01 0.05 -0.06 -0.04 7.28 7.21 1sjuA4 PHE 1 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.23 1sjuA4 PHE 1 HZ -0.01 -0.13 -0.04 -0.04 7.32 7.09 1sjuA4 VAL 2 H -0.05 0.22 0.07 -0.55 8.24 7.92 1sjuA4 VAL 2 HA -0.46 0.21 0.89 -0.75 4.13 4.02 1sjuA4 VAL 2 HB -0.18 -0.10 0.17 -0.04 2.12 1.97 1sjuA4 VAL 2 HG13 -0.27 -0.03 -0.24 -0.04 0.97 0.38 1sjuA4 VAL 2 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.80 1sjuA4 ASN 3 H -0.14 0.15 0.14 -0.55 8.53 8.14 1sjuA4 ASN 3 HA -0.09 -0.02 0.35 -0.75 4.76 4.26 1sjuA4 ASN 3 HB2 -0.05 -0.05 0.05 -0.04 2.88 2.79 1sjuA4 ASN 3 HB3 -0.06 0.11 -0.52 -0.04 2.79 2.28 1sjuA4 ASN 3 HD21 -0.04 -0.08 -0.05 -0.04 7.03 6.81 1sjuA4 ASN 3 HD22 -0.05 0.24 0.02 -0.04 7.74 7.91 1sjuA4 GLN 4 H -0.18 0.08 -0.68 -0.55 8.47 7.14 1sjuA4 GLN 4 HA -0.36 0.07 0.45 -0.75 4.36 3.76 1sjuA4 GLN 4 HB2 -0.12 0.04 -0.38 -0.04 2.15 1.65 1sjuA4 GLN 4 HB3 -0.13 0.15 -0.06 -0.04 2.02 1.94 1sjuA4 GLN 4 HG2 -0.19 -0.06 0.06 -0.04 2.40 2.18 1sjuA4 GLN 4 HG3 -0.25 0.06 0.21 -0.04 2.39 2.37 1sjuA4 GLN 4 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 1sjuA4 GLN 4 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1sjuA4 HIS 5 H -1.02 0.10 0.06 -0.55 8.41 7.01 1sjuA4 HIS 5 HA -0.03 -0.03 0.63 -0.75 4.63 4.44 1sjuA4 HIS 5 HB2 0.00 -0.08 0.00 -0.04 3.26 3.15 1sjuA4 HIS 5 HB3 -0.00 0.13 -0.16 -0.04 3.20 3.13 1sjuA4 HIS 5 HD2 -0.01 0.11 -0.30 -0.04 6.97 6.73 1sjuA4 HIS 5 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1sjuA4 LEU 6 H 0.12 0.22 0.31 -0.55 8.37 8.46 1sjuA4 LEU 6 HA 0.08 0.22 0.85 -0.75 4.35 4.74 1sjuA4 LEU 6 HB2 0.10 -0.10 -0.21 -0.04 1.64 1.38 1sjuA4 LEU 6 HB3 0.11 0.04 -0.12 -0.04 1.64 1.63 1sjuA4 LEU 6 HG 0.01 -0.10 -0.04 -0.04 1.64 1.46 1sjuA4 LEU 6 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 1sjuA4 LEU 6 HD23 -0.10 0.21 -0.37 -0.04 0.89 0.58 1sjuA4 CYS 7 H 0.10 0.30 0.30 -0.55 8.50 8.65 1sjuA4 CYS 7 HA 0.10 0.00 0.42 -0.75 4.58 4.36 1sjuA4 CYS 7 HB2 0.04 0.05 -0.39 -0.04 2.97 2.64 1sjuA4 CYS 7 HB3 0.05 0.00 0.07 -0.04 2.97 3.05 1sjuA4 GLY 8 H 0.21 0.17 0.15 -0.55 8.43 8.41 1sjuA4 GLY 8 HA2 0.11 0.05 0.35 -0.51 4.01 4.02 1sjuA4 GLY 8 HA3 0.21 0.10 0.39 -0.51 4.01 4.20 1sjuA4 SER 9 H 0.06 0.10 0.02 -0.55 8.46 8.09 1sjuA4 SER 9 HA 0.00 0.02 0.37 -0.75 4.49 4.13 1sjuA4 SER 9 HB2 0.03 -0.05 0.14 -0.04 3.95 4.03 1sjuA4 SER 9 HB3 0.02 0.10 0.07 -0.04 3.93 4.08 1sjuA4 ASP 10 H 0.04 0.46 -0.12 -0.55 8.40 8.22 1sjuA4 ASP 10 HA 0.03 0.06 0.73 -0.75 4.63 4.70 1sjuA4 ASP 10 HB2 0.07 -0.05 0.20 -0.04 2.71 2.90 1sjuA4 ASP 10 HB3 0.08 -0.03 0.13 -0.04 2.70 2.85 1sjuA4 LEU 11 H 0.03 0.99 -0.35 -0.55 8.37 8.49 1sjuA4 LEU 11 HA 0.09 0.03 0.39 -0.75 4.35 4.11 1sjuA4 LEU 11 HB2 0.08 -0.10 -0.72 -0.04 1.64 0.85 1sjuA4 LEU 11 HB3 -0.03 0.03 -0.16 -0.04 1.64 1.44 1sjuA4 LEU 11 HG 0.11 -0.11 -0.03 -0.04 1.64 1.57 1sjuA4 LEU 11 HD13 0.19 -0.01 -0.06 -0.04 0.93 1.02 1sjuA4 LEU 11 HD23 0.16 0.01 0.03 -0.04 0.89 1.04 1sjuA4 VAL 12 H -0.23 0.96 0.03 -0.55 8.24 8.45 1sjuA4 VAL 12 HA -0.68 0.02 0.32 -0.75 4.13 3.03 1sjuA4 VAL 12 HB -0.26 -0.05 -0.13 -0.04 2.12 1.64 1sjuA4 VAL 12 HG13 -0.07 0.02 -0.24 -0.04 0.97 0.64 1sjuA4 VAL 12 HG23 -0.67 -0.00 -0.04 -0.04 0.95 0.20 1sjuA4 GLU 13 H -0.10 0.28 -0.66 -0.55 8.60 7.57 1sjuA4 GLU 13 HA -0.06 0.04 0.42 -0.75 4.29 3.94 1sjuA4 GLU 13 HB2 -0.02 0.40 0.33 -0.04 2.09 2.76 1sjuA4 GLU 13 HB3 0.01 0.00 0.04 -0.04 1.99 2.01 1sjuA4 GLU 13 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 1sjuA4 GLU 13 HG3 -0.06 -0.04 0.09 -0.04 2.34 2.29 1sjuA4 ALA 14 H -0.06 0.46 -0.22 -0.55 8.40 8.04 1sjuA4 ALA 14 HA -0.21 0.08 0.56 -0.75 4.34 4.02 1sjuA4 ALA 14 HB3 -0.41 0.02 0.08 -0.04 1.41 1.06 1sjuA4 LEU 15 H -0.20 0.80 0.04 -0.55 8.37 8.46 1sjuA4 LEU 15 HA -0.18 -0.03 0.21 -0.75 4.35 3.59 1sjuA4 LEU 15 HB2 -0.65 0.08 0.07 -0.04 1.64 1.10 1sjuA4 LEU 15 HB3 -0.99 -0.02 -0.13 -0.04 1.64 0.45 1sjuA4 LEU 15 HG -0.04 -0.06 -0.03 -0.04 1.64 1.47 1sjuA4 LEU 15 HD13 -0.25 -0.03 -0.32 -0.04 0.93 0.29 1sjuA4 LEU 15 HD23 0.15 -0.00 -0.09 -0.04 0.89 0.90 1sjuA4 TYR 16 H -0.18 0.21 -1.28 -0.55 8.29 6.50 1sjuA4 TYR 16 HA 0.01 -0.11 0.41 -0.75 4.56 4.12 1sjuA4 TYR 16 HB2 0.05 -0.07 0.02 -0.04 3.06 3.02 1sjuA4 TYR 16 HB3 -0.14 0.25 0.09 -0.04 2.98 3.14 1sjuA4 TYR 16 HD2 -0.01 0.11 0.11 -0.04 7.15 7.32 1sjuA4 TYR 16 HE2 -0.02 -0.03 0.04 -0.04 6.85 6.80 1sjuA4 LEU 17 H -0.11 0.35 0.14 -0.55 8.37 8.21 1sjuA4 LEU 17 HA -0.71 0.05 0.42 -0.75 4.35 3.35 1sjuA4 LEU 17 HB2 -0.11 0.03 0.16 -0.04 1.64 1.69 1sjuA4 LEU 17 HB3 -0.27 -0.04 0.06 -0.04 1.64 1.35 1sjuA4 LEU 17 HG -0.25 0.02 0.12 -0.04 1.64 1.49 1sjuA4 LEU 17 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 1sjuA4 LEU 17 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.62 1sjuA4 VAL 18 H -0.28 1.03 -0.49 -0.55 8.24 7.95 1sjuA4 VAL 18 HA -0.25 -0.02 0.28 -0.75 4.13 3.39 1sjuA4 VAL 18 HB -0.15 0.14 -0.05 -0.04 2.12 2.02 1sjuA4 VAL 18 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 1sjuA4 VAL 18 HG23 -0.28 -0.03 -0.42 -0.04 0.95 0.17 1sjuA4 CYS 19 H -0.15 0.26 -0.29 -0.55 8.50 7.77 1sjuA4 CYS 19 HA -0.08 0.23 0.90 -0.75 4.58 4.87 1sjuA4 CYS 19 HB2 -0.00 -0.15 0.01 -0.04 2.97 2.78 1sjuA4 CYS 19 HB3 -0.01 -0.02 -0.02 -0.04 2.97 2.88 1sjuA4 GLY 20 H -0.16 0.32 0.13 -0.55 8.43 8.18 1sjuA4 GLY 20 HA2 -0.33 0.06 0.36 -0.51 4.01 3.58 1sjuA4 GLY 20 HA3 -0.11 0.12 0.77 -0.51 4.01 4.27 1sjuA4 GLU 21 H 0.00 0.04 0.03 -0.55 8.60 8.13 1sjuA4 GLU 21 HA 0.21 0.09 0.45 -0.75 4.29 4.29 1sjuA4 GLU 21 HB2 0.06 -0.02 0.20 -0.04 2.09 2.29 1sjuA4 GLU 21 HB3 0.15 0.18 0.10 -0.04 1.99 2.39 1sjuA4 GLU 21 HG2 0.01 -0.13 -0.45 -0.04 2.34 1.73 1sjuA4 GLU 21 HG3 0.02 0.01 -0.15 -0.04 2.34 2.17 1sjuA4 ARG 22 H 0.07 0.06 0.16 -0.55 8.46 8.19 1sjuA4 ARG 22 HA -0.03 0.18 0.50 -0.75 4.34 4.24 1sjuA4 ARG 22 HB2 0.05 -0.13 0.16 -0.04 1.90 1.94 1sjuA4 ARG 22 HB3 -0.02 0.06 0.18 -0.04 1.80 1.98 1sjuA4 ARG 22 HG2 0.00 -0.12 0.04 -0.04 1.67 1.55 1sjuA4 ARG 22 HG3 0.01 0.05 0.07 -0.04 1.67 1.76 1sjuA4 ARG 22 HD2 -0.01 0.07 0.06 -0.04 3.22 3.30 1sjuA4 ARG 22 HD3 -0.02 0.02 0.08 -0.04 3.22 3.26 1sjuA4 GLY 23 H 0.02 -0.01 -0.48 -0.55 8.43 7.41 1sjuA4 GLY 23 HA2 -0.66 -0.00 0.25 -0.51 4.01 3.08 1sjuA4 GLY 23 HA3 -0.39 0.20 0.64 -0.51 4.01 3.95 1sjuA4 PHE 24 H -0.06 -0.16 -0.64 -0.55 8.34 6.93 1sjuA4 PHE 24 HA 0.00 -0.14 0.38 -0.75 4.62 4.11 1sjuA4 PHE 24 HB2 0.16 0.04 0.19 -0.04 3.15 3.50 1sjuA4 PHE 24 HB3 0.06 -0.09 0.02 -0.04 3.06 3.00 1sjuA4 PHE 24 HD2 0.08 -0.10 -0.40 -0.04 7.28 6.81 1sjuA4 PHE 24 HE2 0.04 -0.04 -0.15 -0.04 7.38 7.20 1sjuA4 PHE 24 HZ -0.01 -0.03 -0.10 -0.04 7.32 7.15 1sjuA4 PHE 25 H 0.55 0.62 0.22 -0.55 8.34 9.18 1sjuA4 PHE 25 HA 0.11 0.23 0.81 -0.75 4.62 5.01 1sjuA4 PHE 25 HB2 0.26 0.07 0.19 -0.04 3.15 3.62 1sjuA4 PHE 25 HB3 0.14 -0.23 0.18 -0.04 3.06 3.11 1sjuA4 PHE 25 HD2 0.11 -0.03 -0.10 -0.04 7.28 7.22 1sjuA4 PHE 25 HE2 0.05 0.00 -0.07 -0.04 7.38 7.32 1sjuA4 PHE 25 HZ 0.04 0.00 -0.05 -0.04 7.32 7.27 1sjuA4 TYR 26 H 0.44 0.10 0.14 -0.55 8.29 8.42 1sjuA4 TYR 26 HA 0.05 -0.04 0.25 -0.75 4.56 4.07 1sjuA4 TYR 26 HB2 0.41 -0.00 -0.45 -0.04 3.06 2.98 1sjuA4 TYR 26 HB3 0.26 0.12 0.23 -0.04 2.98 3.55 1sjuA4 TYR 26 HD2 0.06 0.02 0.01 -0.04 7.15 7.19 1sjuA4 TYR 26 HE2 0.00 -0.05 -0.01 -0.04 6.85 6.74 1sjuA4 THR 27 H 0.18 -0.02 -0.21 -0.55 8.28 7.68 1sjuA4 THR 27 HA 0.07 0.30 0.78 -0.75 4.39 4.78 1sjuA4 THR 27 HB 0.10 -0.14 0.14 -0.04 4.32 4.37 1sjuA4 THR 27 HG23 0.14 0.08 -0.09 -0.04 1.22 1.30 1sjuA4 ASP 28 H 0.02 0.22 0.09 -0.55 8.40 8.19 1sjuA4 ASP 28 HA -0.02 0.09 0.40 -0.75 4.63 4.35 1sjuA4 ASP 28 HB2 -0.04 0.05 -0.04 -0.04 2.71 2.64 1sjuA4 ASP 28 HB3 -0.07 0.08 0.03 -0.04 2.70 2.70 1sjuA4 LYS 29 H -0.10 0.19 0.33 -0.55 8.42 8.29 1sjuA4 LYS 29 HA -0.08 0.29 0.85 -0.75 4.32 4.63 1sjuA4 LYS 29 HB2 -0.07 0.02 0.08 -0.04 1.87 1.85 1sjuA4 LYS 29 HB3 -0.10 -0.13 0.15 -0.04 1.79 1.66 1sjuA4 LYS 29 HG2 -0.06 -0.03 0.11 -0.04 1.46 1.43 1sjuA4 LYS 29 HG3 -0.05 0.10 0.04 -0.04 1.46 1.51 1sjuA4 LYS 29 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.64 1sjuA4 LYS 29 HD3 -0.05 -0.05 0.03 -0.04 1.68 1.57 1sjuA4 LYS 29 HE2 -0.03 0.04 0.01 -0.04 2.99 2.96 1sjuA4 LYS 29 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 1sjuA4 GLY 30 H -0.16 0.52 -0.53 -0.55 8.43 7.71 1sjuA4 GLY 30 HA2 -0.61 0.07 -0.01 -0.51 4.01 2.96 1sjuA4 GLY 30 HA3 -0.55 0.05 0.23 -0.51 4.01 3.24 1sjuA4 ILE 31 H -0.25 -0.01 -0.85 -0.55 8.25 6.58 1sjuA4 ILE 31 HA -0.18 0.00 0.26 -0.75 4.18 3.51 1sjuA4 ILE 31 HB -0.45 -0.01 0.19 -0.04 1.89 1.58 1sjuA4 ILE 31 HG12 -0.51 0.26 -0.80 -0.04 1.49 0.39 1sjuA4 ILE 31 HG13 -1.06 0.07 -0.10 -0.04 1.21 0.07 1sjuA4 ILE 31 HG23 -0.20 0.02 0.03 -0.04 0.93 0.73 1sjuA4 ILE 31 HD13 -0.26 -0.01 -0.10 -0.04 0.88 0.47 1sjuA4 VAL 32 H -0.20 0.32 -0.49 -0.55 8.24 7.33 1sjuA4 VAL 32 HA 0.02 0.11 0.68 -0.75 4.13 4.18 1sjuA4 VAL 32 HB -0.11 0.16 0.11 -0.04 2.12 2.23 1sjuA4 VAL 32 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.81 1sjuA4 VAL 32 HG23 0.10 -0.03 0.18 -0.04 0.95 1.15 1sjuA4 GLU 33 H -0.06 0.12 -0.49 -0.55 8.60 7.62 1sjuA4 GLU 33 HA -0.00 0.15 0.71 -0.75 4.29 4.39 1sjuA4 GLU 33 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.04 1sjuA4 GLU 33 HB3 -0.01 0.06 0.11 -0.04 1.99 2.11 1sjuA4 GLU 33 HG2 -0.02 0.05 -0.05 -0.04 2.34 2.28 1sjuA4 GLU 33 HG3 -0.04 -0.07 -0.06 -0.04 2.34 2.12 1sjuA4 GLN 34 H 0.01 0.23 -0.33 -0.55 8.47 7.84 1sjuA4 GLN 34 HA 0.05 0.25 0.83 -0.75 4.36 4.72 1sjuA4 GLN 34 HB2 0.09 0.09 0.01 -0.04 2.15 2.31 1sjuA4 GLN 34 HB3 0.12 0.02 0.08 -0.04 2.02 2.20 1sjuA4 GLN 34 HG2 0.03 -0.10 -0.31 -0.04 2.40 1.98 1sjuA4 GLN 34 HG3 0.08 0.03 -0.05 -0.04 2.39 2.42 1sjuA4 GLN 34 HE21 0.09 0.00 0.00 -0.04 6.97 7.03 1sjuA4 GLN 34 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 1sjuA4 CYS 35 H 0.06 0.06 -0.31 -0.55 8.50 7.77 1sjuA4 CYS 35 HA 0.07 0.23 0.42 -0.75 4.58 4.55 1sjuA4 CYS 35 HB2 0.15 0.05 -0.06 -0.04 2.97 3.07 1sjuA4 CYS 35 HB3 0.12 -0.06 0.19 -0.04 2.97 3.18 1sjuA4 CYS 36 H 0.06 -0.05 -0.09 -0.55 8.50 7.86 1sjuA4 CYS 36 HA 0.08 0.02 0.96 -0.75 4.58 4.88 1sjuA4 CYS 36 HB2 0.06 -0.13 0.09 -0.04 2.97 2.94 1sjuA4 CYS 36 HB3 0.02 0.16 0.20 -0.04 2.97 3.31 1sjuA4 THR 37 H 0.03 -0.09 0.06 -0.55 8.28 7.73 1sjuA4 THR 37 HA -0.03 0.13 0.53 -0.75 4.39 4.26 1sjuA4 THR 37 HB 0.00 0.04 0.07 -0.04 4.32 4.40 1sjuA4 THR 37 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 1sjuA4 SER 38 H 0.07 -0.09 -0.24 -0.55 8.46 7.65 1sjuA4 SER 38 HA 0.14 0.26 0.72 -0.75 4.49 4.86 1sjuA4 SER 38 HB2 0.04 0.02 -0.05 -0.04 3.95 3.92 1sjuA4 SER 38 HB3 0.04 0.06 -0.02 -0.04 3.93 3.97 1sjuA4 ILE 39 H 0.01 0.14 0.01 -0.55 8.25 7.86 1sjuA4 ILE 39 HA -0.09 0.18 0.38 -0.75 4.18 3.90 1sjuA4 ILE 39 HB -0.06 0.01 0.03 -0.04 1.89 1.83 1sjuA4 ILE 39 HG12 -0.04 -0.07 -0.04 -0.04 1.49 1.29 1sjuA4 ILE 39 HG13 -0.09 0.05 -0.13 -0.04 1.21 1.00 1sjuA4 ILE 39 HG23 -0.14 0.10 -0.13 -0.04 0.93 0.71 1sjuA4 ILE 39 HD13 -0.21 0.05 -0.53 -0.04 0.88 0.15 1sjuA4 CYS 40 H -0.09 0.33 0.12 -0.55 8.50 8.32 1sjuA4 CYS 40 HA 0.02 0.11 0.45 -0.75 4.58 4.40 1sjuA4 CYS 40 HB2 -0.03 0.05 0.19 -0.04 2.97 3.13 1sjuA4 CYS 40 HB3 -0.26 0.10 0.04 -0.04 2.97 2.80 1sjuA4 SER 41 H 0.05 0.11 0.01 -0.55 8.46 8.09 1sjuA4 SER 41 HA -0.01 0.18 0.70 -0.75 4.49 4.61 1sjuA4 SER 41 HB2 0.04 0.16 -0.16 -0.04 3.95 3.95 1sjuA4 SER 41 HB3 0.09 -0.24 0.24 -0.04 3.93 3.98 1sjuA4 LEU 42 H 0.09 0.29 0.00 -0.55 8.37 8.20 1sjuA4 LEU 42 HA 0.28 0.04 0.27 -0.75 4.35 4.19 1sjuA4 LEU 42 HB2 0.30 0.03 0.08 -0.04 1.64 2.01 1sjuA4 LEU 42 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 1sjuA4 LEU 42 HG 0.13 0.00 -0.02 -0.04 1.64 1.71 1sjuA4 LEU 42 HD13 -0.03 0.04 -0.04 -0.04 0.93 0.86 1sjuA4 LEU 42 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1sjuA4 TYR 43 H 0.15 -0.01 -0.61 -0.55 8.29 7.27 1sjuA4 TYR 43 HA 0.01 0.09 0.37 -0.75 4.56 4.28 1sjuA4 TYR 43 HB2 0.01 -0.06 0.09 -0.04 3.06 3.06 1sjuA4 TYR 43 HB3 -0.00 0.04 0.02 -0.04 2.98 2.99 1sjuA4 TYR 43 HD2 0.00 -0.00 0.00 -0.04 7.15 7.11 1sjuA4 TYR 43 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1sjuA4 GLN 44 H 0.16 0.16 0.09 -0.55 8.47 8.33 1sjuA4 GLN 44 HA 0.00 0.08 0.44 -0.75 4.36 4.13 1sjuA4 GLN 44 HB2 0.08 -0.00 0.20 -0.04 2.15 2.38 1sjuA4 GLN 44 HB3 0.09 -0.00 -0.04 -0.04 2.02 2.02 1sjuA4 GLN 44 HG2 0.03 0.01 0.05 -0.04 2.40 2.45 1sjuA4 GLN 44 HG3 0.03 -0.00 0.04 -0.04 2.39 2.41 1sjuA4 GLN 44 HE21 0.02 -0.03 0.04 -0.04 6.97 6.96 1sjuA4 GLN 44 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1sjuA4 LEU 45 H 0.10 0.40 -0.26 -0.55 8.37 8.07 1sjuA4 LEU 45 HA 0.28 0.02 0.29 -0.75 4.35 4.18 1sjuA4 LEU 45 HB2 0.23 -0.10 -0.05 -0.04 1.64 1.68 1sjuA4 LEU 45 HB3 0.19 -0.03 -0.17 -0.04 1.64 1.60 1sjuA4 LEU 45 HG 0.23 -0.02 -0.11 -0.04 1.64 1.70 1sjuA4 LEU 45 HD13 0.26 -0.01 -0.04 -0.04 0.93 1.10 1sjuA4 LEU 45 HD23 0.07 0.05 -0.25 -0.04 0.89 0.72 1sjuA4 GLU 46 H 0.01 0.71 -0.39 -0.55 8.60 8.38 1sjuA4 GLU 46 HA -0.01 -0.06 0.32 -0.75 4.29 3.79 1sjuA4 GLU 46 HB2 -0.03 0.31 0.24 -0.04 2.09 2.56 1sjuA4 GLU 46 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 1sjuA4 GLU 46 HG2 -0.05 -0.08 -0.02 -0.04 2.34 2.15 1sjuA4 GLU 46 HG3 -0.10 -0.03 -0.02 -0.04 2.34 2.15 1sjuA4 ASN 47 H -0.31 0.53 -0.82 -0.55 8.53 7.39 1sjuA4 ASN 47 HA -0.11 0.08 0.53 -0.75 4.76 4.50 1sjuA4 ASN 47 HB2 -0.20 -0.02 0.16 -0.04 2.88 2.78 1sjuA4 ASN 47 HB3 -0.76 0.07 0.13 -0.04 2.79 2.19 1sjuA4 ASN 47 HD21 -0.07 -0.02 0.05 -0.04 7.03 6.95 1sjuA4 ASN 47 HD22 -0.00 -0.04 0.06 -0.04 7.74 7.71 1sjuA4 TYR 48 H -0.09 0.34 -0.70 -0.55 8.29 7.29 1sjuA4 TYR 48 HA 0.27 0.17 0.87 -0.75 4.56 5.11 1sjuA4 TYR 48 HB2 0.22 0.09 0.09 -0.04 3.06 3.42 1sjuA4 TYR 48 HB3 0.32 -0.27 0.20 -0.04 2.98 3.20 1sjuA4 TYR 48 HD2 0.13 0.05 -0.00 -0.04 7.15 7.29 1sjuA4 TYR 48 HE2 0.07 -0.06 -0.09 -0.04 6.85 6.73 1sjuA4 CYS 49 H 0.15 0.48 -0.10 -0.55 8.50 8.49 1sjuA4 CYS 49 HA 0.19 -0.01 0.49 -0.75 4.58 4.49 1sjuA4 CYS 49 HB2 0.25 0.11 -0.22 -0.04 2.97 3.07 1sjuA4 CYS 49 HB3 0.10 0.09 -0.09 -0.04 2.97 3.02 1sjuA4 ASN 50 H 0.06 0.07 0.05 -0.55 8.53 8.16 1sjuA4 ASN 50 HA 0.04 0.24 0.55 -0.75 4.76 4.83 1sjuA4 ASN 50 HB2 0.01 -0.04 0.12 -0.04 2.88 2.92 1sjuA4 ASN 50 HB3 0.01 0.04 0.09 -0.04 2.79 2.89 1sjuA4 ASN 50 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.92 1sjuA4 ASN 50 HD22 0.03 0.02 -0.06 -0.04 7.74 7.68