============================================================================= 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 4 1.000 -2.880 28.879 55.733 -99.200 -91.000 TYR 10 0.840 10.665 32.777 55.629 -99.200 -91.000 TYR 21 0.840 2.310 26.789 69.611 -99.200 -91.000 PHE 22 1.000 6.169 23.210 62.075 -99.200 -91.000 TYR 23 0.840 -1.579 20.097 60.034 -99.200 -91.000 PHE 33 1.000 7.747 28.526 63.036 -99.200 -91.000 TYR 35 0.840 7.868 35.292 63.016 -99.200 -91.000 PHE 45 1.000 -1.928 28.800 62.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b0cA1 ARG 1 HA -0.17 0.10 0.24 -0.75 4.34 3.76 1b0cA1 ARG 1 HB2 -0.18 0.10 -0.06 -0.04 1.90 1.71 1b0cA1 ARG 1 HB3 -0.12 -0.09 0.02 -0.04 1.80 1.57 1b0cA1 ARG 1 HG2 -0.16 -0.06 -0.24 -0.04 1.67 1.17 1b0cA1 ARG 1 HG3 -0.29 0.01 -0.16 -0.04 1.67 1.19 1b0cA1 ARG 1 HD2 -0.31 -0.07 -0.11 -0.04 3.22 2.70 1b0cA1 ARG 1 HD3 -0.53 0.21 -0.04 -0.04 3.22 2.81 1b0cA1 PRO 2 HA -0.14 0.02 0.43 -0.51 4.44 4.23 1b0cA1 PRO 2 HB2 -1.21 -0.10 -0.02 -0.04 2.28 0.90 1b0cA1 PRO 2 HB3 -0.28 -0.05 0.09 -0.04 2.02 1.74 1b0cA1 PRO 2 HG2 -0.17 0.02 0.05 -0.04 2.03 1.89 1b0cA1 PRO 2 HG3 -0.09 0.04 0.08 -0.04 2.03 2.01 1b0cA1 PRO 2 HD2 -0.32 0.10 0.12 -0.04 3.68 3.54 1b0cA1 PRO 2 HD3 -0.16 0.29 0.21 -0.04 3.65 3.95 1b0cA1 ASP 3 H -0.07 0.12 0.18 -0.55 8.40 8.08 1b0cA1 ASP 3 HA -0.06 0.19 0.38 -0.75 4.63 4.39 1b0cA1 PHE 4 H -0.01 0.08 -0.18 -0.55 8.34 7.67 1b0cA1 PHE 4 HA 0.02 0.08 0.28 -0.75 4.62 4.25 1b0cA1 PHE 4 HB2 0.01 -0.08 0.06 -0.04 3.15 3.10 1b0cA1 PHE 4 HB3 0.00 0.00 0.07 -0.04 3.06 3.10 1b0cA1 PHE 4 HD2 0.04 -0.03 -0.32 -0.04 7.28 6.92 1b0cA1 PHE 4 HE2 0.14 0.02 -0.10 -0.04 7.38 7.41 1b0cA1 PHE 4 HZ 0.13 0.02 -0.06 -0.04 7.32 7.38 1b0cA1 CYS 5 H -0.42 0.38 -0.59 -0.55 8.50 7.32 1b0cA1 CYS 5 HA 0.19 -0.02 0.38 -0.75 4.58 4.38 1b0cA1 CYS 5 HB2 -0.21 0.21 -0.08 -0.04 2.97 2.85 1b0cA1 CYS 5 HB3 -0.17 -0.03 0.04 -0.04 2.97 2.77 1b0cA1 LEU 6 H 0.05 0.40 -0.40 -0.55 8.37 7.87 1b0cA1 LEU 6 HA 0.14 0.10 0.78 -0.75 4.35 4.61 1b0cA1 LEU 6 HB2 0.04 0.05 0.05 -0.04 1.64 1.75 1b0cA1 LEU 6 HB3 0.06 -0.08 0.12 -0.04 1.64 1.70 1b0cA1 LEU 6 HG 0.00 0.07 -0.06 -0.04 1.64 1.61 1b0cA1 LEU 6 HD13 0.01 -0.02 0.00 -0.04 0.93 0.89 1b0cA1 LEU 6 HD23 0.09 0.01 -0.11 -0.04 0.89 0.83 1b0cA1 GLU 7 H 0.14 0.31 -0.21 -0.55 8.60 8.29 1b0cA1 GLU 7 HA 0.05 0.04 0.50 -0.75 4.29 4.13 1b0cA1 GLU 7 HB2 0.12 0.04 0.13 -0.04 2.09 2.33 1b0cA1 GLU 7 HB3 0.03 0.07 0.09 -0.04 1.99 2.15 1b0cA1 GLU 7 HG2 0.04 -0.00 0.05 -0.04 2.34 2.39 1b0cA1 GLU 7 HG3 0.11 -0.04 0.10 -0.04 2.34 2.47 1b0cA1 PRO 8 HA -0.03 0.13 0.59 -0.51 4.44 4.62 1b0cA1 PRO 8 HB2 -0.05 0.02 -0.01 -0.04 2.28 2.20 1b0cA1 PRO 8 HB3 -0.05 0.01 0.11 -0.04 2.02 2.05 1b0cA1 PRO 8 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1b0cA1 PRO 8 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 1b0cA1 PRO 8 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1b0cA1 PRO 8 HD3 0.02 0.11 0.26 -0.04 3.65 3.99 1b0cA1 PRO 9 HA -0.59 0.11 0.42 -0.51 4.44 3.86 1b0cA1 PRO 9 HB2 -1.40 -0.01 -0.11 -0.04 2.28 0.72 1b0cA1 PRO 9 HB3 -1.93 0.04 -0.01 -0.04 2.02 0.08 1b0cA1 PRO 9 HG2 -0.52 -0.01 0.09 -0.04 2.03 1.56 1b0cA1 PRO 9 HG3 -1.23 0.04 0.03 -0.04 2.03 0.82 1b0cA1 PRO 9 HD2 -0.31 0.04 0.22 -0.04 3.68 3.60 1b0cA1 PRO 9 HD3 -0.74 0.18 0.13 -0.04 3.65 3.18 1b0cA1 TYR 10 H -0.20 0.19 0.11 -0.55 8.29 7.83 1b0cA1 TYR 10 HA -0.07 0.15 0.97 -0.75 4.56 4.86 1b0cA1 TYR 10 HB2 -0.06 0.09 -0.01 -0.04 3.06 3.05 1b0cA1 TYR 10 HB3 -0.01 -0.11 0.18 -0.04 2.98 3.00 1b0cA1 TYR 10 HD2 0.03 0.02 0.03 -0.04 7.15 7.19 1b0cA1 TYR 10 HE2 0.03 0.12 0.05 -0.04 6.85 7.01 1b0cA1 THR 11 H -0.12 0.18 0.12 -0.55 8.28 7.91 1b0cA1 THR 11 HA 0.25 0.06 0.50 -0.75 4.39 4.45 1b0cA1 THR 11 HB -0.10 -0.05 0.17 -0.04 4.32 4.29 1b0cA1 THR 11 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.08 1b0cA1 GLY 12 H -0.86 -0.01 -0.01 -0.55 8.43 7.01 1b0cA1 GLY 12 HA2 -0.68 0.04 0.35 -0.51 4.01 3.20 1b0cA1 GLY 12 HA3 -0.25 0.24 0.70 -0.51 4.01 4.19 1b0cA1 PRO 13 HA -0.06 0.15 0.47 -0.51 4.44 4.49 1b0cA1 PRO 13 HB2 -0.01 0.01 0.03 -0.04 2.28 2.26 1b0cA1 PRO 13 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1b0cA1 PRO 13 HG2 -0.01 -0.00 -0.06 -0.04 2.03 1.92 1b0cA1 PRO 13 HG3 0.03 0.02 0.02 -0.04 2.03 2.06 1b0cA1 PRO 13 HD2 -0.00 0.23 0.16 -0.04 3.68 4.03 1b0cA1 PRO 13 HD3 0.05 0.10 0.16 -0.04 3.65 3.92 1b0cA1 CYS 14 H -0.12 0.04 -0.30 -0.55 8.50 7.57 1b0cA1 CYS 14 HA -0.07 0.11 0.67 -0.75 4.58 4.54 1b0cA1 CYS 14 HB2 -0.18 -0.15 -0.29 -0.04 2.97 2.31 1b0cA1 CYS 14 HB3 -0.13 0.02 -0.00 -0.04 2.97 2.82 1b0cA1 LYS 15 H -0.07 0.02 0.16 -0.55 8.42 7.98 1b0cA1 LYS 15 HA -0.07 0.18 0.54 -0.75 4.32 4.22 1b0cA1 ALA 16 H -0.12 0.16 -0.01 -0.55 8.40 7.88 1b0cA1 ALA 16 HA -0.07 -0.01 0.38 -0.75 4.34 3.87 1b0cA1 ALA 16 HB3 -0.12 0.01 -0.00 -0.04 1.41 1.25 1b0cA1 ARG 17 H -0.07 0.07 -0.00 -0.55 8.46 7.90 1b0cA1 ARG 17 HA -0.08 0.25 0.71 -0.75 4.34 4.47 1b0cA1 ARG 17 HB2 -0.04 -0.07 0.16 -0.04 1.90 1.91 1b0cA1 ARG 17 HB3 -0.04 -0.04 0.09 -0.04 1.80 1.76 1b0cA1 ILE 18 H -0.10 0.57 -0.02 -0.55 8.25 8.15 1b0cA1 ILE 18 HA -0.06 0.08 0.73 -0.75 4.18 4.18 1b0cA1 ILE 18 HB 0.00 0.00 -0.01 -0.04 1.89 1.85 1b0cA1 ILE 18 HG12 -0.09 0.02 -0.13 -0.04 1.49 1.24 1b0cA1 ILE 18 HG13 -0.03 -0.00 -0.07 -0.04 1.21 1.07 1b0cA1 ILE 18 HG23 -0.00 0.04 -0.08 -0.04 0.93 0.84 1b0cA1 ILE 18 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 1b0cA1 ILE 19 H -0.08 0.12 0.19 -0.55 8.25 7.92 1b0cA1 ILE 19 HA -0.22 0.22 0.74 -0.75 4.18 4.17 1b0cA1 ILE 19 HB -0.13 -0.04 0.16 -0.04 1.89 1.85 1b0cA1 ILE 19 HG12 -0.07 -0.01 0.05 -0.04 1.49 1.42 1b0cA1 ILE 19 HG13 -0.06 -0.01 0.02 -0.04 1.21 1.11 1b0cA1 ILE 19 HG23 -0.30 -0.01 -0.08 -0.04 0.93 0.50 1b0cA1 ILE 19 HD13 -0.07 0.01 -0.13 -0.04 0.88 0.65 1b0cA1 ARG 20 H -0.49 0.63 0.43 -0.55 8.46 8.47 1b0cA1 ARG 20 HA -0.20 0.21 0.76 -0.75 4.34 4.36 1b0cA1 ARG 20 HB2 -0.98 0.02 -0.06 -0.04 1.90 0.83 1b0cA1 ARG 20 HB3 -0.12 -0.02 0.00 -0.04 1.80 1.63 1b0cA1 ARG 20 HG2 -0.13 -0.03 -0.54 -0.04 1.67 0.93 1b0cA1 ARG 20 HG3 -0.28 -0.05 -0.18 -0.04 1.67 1.12 1b0cA1 ARG 20 HD2 -0.06 -0.10 -0.35 -0.04 3.22 2.67 1b0cA1 ARG 20 HD3 -0.02 0.18 0.06 -0.04 3.22 3.40 1b0cA1 TYR 21 H 0.31 0.64 0.26 -0.55 8.29 8.95 1b0cA1 TYR 21 HA 0.34 0.41 1.08 -0.75 4.56 5.63 1b0cA1 TYR 21 HB2 0.22 -0.08 -0.09 -0.04 3.06 3.06 1b0cA1 TYR 21 HB3 0.12 0.01 -0.05 -0.04 2.98 3.02 1b0cA1 TYR 21 HD2 0.09 0.10 -0.43 -0.04 7.15 6.87 1b0cA1 TYR 21 HE2 0.04 0.09 -0.08 -0.04 6.85 6.86 1b0cA1 PHE 22 H 0.33 0.62 0.30 -0.55 8.34 9.02 1b0cA1 PHE 22 HA 0.43 0.07 0.54 -0.75 4.62 4.90 1b0cA1 PHE 22 HB2 0.04 0.13 -0.03 -0.04 3.15 3.25 1b0cA1 PHE 22 HB3 0.00 -0.00 -0.25 -0.04 3.06 2.77 1b0cA1 PHE 22 HD2 0.20 0.14 -0.29 -0.04 7.28 7.30 1b0cA1 PHE 22 HE2 0.05 0.09 -0.19 -0.04 7.38 7.29 1b0cA1 PHE 22 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 1b0cA1 TYR 23 H 0.44 0.17 0.06 -0.55 8.29 8.42 1b0cA1 TYR 23 HA -0.14 0.04 0.59 -0.75 4.56 4.29 1b0cA1 TYR 23 HB2 0.04 -0.08 -0.01 -0.04 3.06 2.98 1b0cA1 TYR 23 HB3 0.10 0.15 0.16 -0.04 2.98 3.35 1b0cA1 TYR 23 HD2 -0.04 0.03 -0.26 -0.04 7.15 6.84 1b0cA1 TYR 23 HE2 -0.05 -0.04 -0.21 -0.04 6.85 6.51 1b0cA1 ASN 24 H -0.66 0.61 0.19 -0.55 8.53 8.13 1b0cA1 ASN 24 HA -0.04 0.16 0.79 -0.75 4.76 4.92 1b0cA1 ASN 24 HB2 -0.44 0.05 0.08 -0.04 2.88 2.53 1b0cA1 ASN 24 HB3 -0.32 -0.01 0.25 -0.04 2.79 2.67 1b0cA1 ASN 24 HD21 0.07 0.00 0.01 -0.04 7.03 7.08 1b0cA1 ASN 24 HD22 0.09 0.05 0.01 -0.04 7.74 7.85 1b0cA1 ALA 25 H -0.02 0.35 0.05 -0.55 8.40 8.24 1b0cA1 ALA 25 HA -0.04 0.11 0.34 -0.75 4.34 4.00 1b0cA1 ALA 25 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 1b0cA1 LYS 26 H -0.03 0.07 -0.12 -0.55 8.42 7.79 1b0cA1 LYS 26 HA -0.01 0.10 0.36 -0.75 4.32 4.02 1b0cA1 ALA 27 H -0.12 0.03 -0.27 -0.55 8.40 7.49 1b0cA1 ALA 27 HA -0.06 0.12 0.56 -0.75 4.34 4.21 1b0cA1 ALA 27 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.32 1b0cA1 GLY 28 H -0.24 0.40 -0.19 -0.55 8.43 7.85 1b0cA1 GLY 28 HA2 -0.08 0.06 0.29 -0.51 4.01 3.78 1b0cA1 GLY 28 HA3 -0.05 0.06 0.49 -0.51 4.01 4.00 1b0cA1 LEU 29 H -0.35 0.20 -0.08 -0.55 8.37 7.58 1b0cA1 LEU 29 HA -0.04 0.13 0.53 -0.75 4.35 4.22 1b0cA1 LEU 29 HB2 -0.07 -0.04 0.10 -0.04 1.64 1.58 1b0cA1 LEU 29 HB3 -0.05 0.12 -0.01 -0.04 1.64 1.66 1b0cA1 LEU 29 HG -0.09 0.13 -0.31 -0.04 1.64 1.34 1b0cA1 LEU 29 HD13 -0.11 0.00 -0.21 -0.04 0.93 0.57 1b0cA1 LEU 29 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1b0cA1 CYS 30 H -0.06 0.12 0.10 -0.55 8.50 8.11 1b0cA1 CYS 30 HA -0.21 0.24 0.79 -0.75 4.58 4.65 1b0cA1 CYS 30 HB2 -0.06 -0.04 0.05 -0.04 2.97 2.88 1b0cA1 CYS 30 HB3 0.03 0.00 -0.07 -0.04 2.97 2.90 1b0cA1 GLN 31 H -0.46 0.62 0.39 -0.55 8.47 8.47 1b0cA1 GLN 31 HA 0.03 0.14 0.83 -0.75 4.36 4.61 1b0cA1 GLN 31 HB2 -0.42 0.04 0.02 -0.04 2.15 1.75 1b0cA1 GLN 31 HB3 0.05 -0.03 0.16 -0.04 2.02 2.15 1b0cA1 GLN 31 HG2 -0.09 0.06 -0.17 -0.04 2.40 2.16 1b0cA1 GLN 31 HG3 -0.30 0.04 -0.36 -0.04 2.39 1.73 1b0cA1 GLN 31 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.88 1b0cA1 GLN 31 HE22 -0.05 0.03 -0.06 -0.04 7.69 7.56 1b0cA1 THR 32 H 0.16 0.11 0.18 -0.55 8.28 8.18 1b0cA1 THR 32 HA 0.11 0.34 0.97 -0.75 4.39 5.05 1b0cA1 THR 32 HB -0.08 0.02 0.09 -0.04 4.32 4.31 1b0cA1 THR 32 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1b0cA1 PHE 33 H -0.02 0.57 0.40 -0.55 8.34 8.74 1b0cA1 PHE 33 HA 0.04 0.07 0.49 -0.75 4.62 4.47 1b0cA1 PHE 33 HB2 -0.11 -0.01 0.05 -0.04 3.15 3.05 1b0cA1 PHE 33 HB3 0.03 0.06 -0.34 -0.04 3.06 2.78 1b0cA1 PHE 33 HD2 0.17 0.06 -0.40 -0.04 7.28 7.08 1b0cA1 PHE 33 HE2 0.10 0.08 -0.43 -0.04 7.38 7.08 1b0cA1 PHE 33 HZ -0.08 0.01 -0.12 -0.04 7.32 7.09 1b0cA1 VAL 34 H 0.12 0.15 0.09 -0.55 8.24 8.05 1b0cA1 VAL 34 HA -0.18 0.29 0.80 -0.75 4.13 4.29 1b0cA1 VAL 34 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1b0cA1 VAL 34 HG13 -0.06 0.01 -0.21 -0.04 0.97 0.67 1b0cA1 VAL 34 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 1b0cA1 TYR 35 H -0.17 0.80 0.30 -0.55 8.29 8.66 1b0cA1 TYR 35 HA -0.05 0.14 0.77 -0.75 4.56 4.66 1b0cA1 TYR 35 HB2 -0.46 0.01 -0.08 -0.04 3.06 2.49 1b0cA1 TYR 35 HB3 -0.24 -0.00 -0.00 -0.04 2.98 2.70 1b0cA1 TYR 35 HD2 -0.01 0.13 0.00 -0.04 7.15 7.22 1b0cA1 TYR 35 HE2 0.01 0.14 -0.22 -0.04 6.85 6.73 1b0cA1 GLY 36 H -0.16 0.70 0.33 -0.55 8.43 8.75 1b0cA1 GLY 36 HA2 -0.21 0.41 0.32 -0.51 4.01 4.02 1b0cA1 GLY 36 HA3 -0.25 0.11 0.25 -0.51 4.01 3.62 1b0cA1 GLY 37 H -1.96 0.13 -0.20 -0.55 8.43 5.85 1b0cA1 GLY 37 HA2 -0.59 0.01 0.19 -0.51 4.01 3.10 1b0cA1 GLY 37 HA3 -0.33 0.16 0.84 -0.51 4.01 4.17 1b0cA1 CYS 38 H -0.35 0.26 -0.01 -0.55 8.50 7.86 1b0cA1 CYS 38 HA 0.07 0.14 0.69 -0.75 4.58 4.73 1b0cA1 CYS 38 HB2 0.01 -0.02 0.08 -0.04 2.97 3.00 1b0cA1 CYS 38 HB3 -0.05 0.08 -0.21 -0.04 2.97 2.75 1b0cA1 ARG 39 H 0.10 0.13 0.12 -0.55 8.46 8.26 1b0cA1 ARG 39 HA 0.11 0.04 0.34 -0.75 4.34 4.08 1b0cA1 ARG 39 HB2 0.18 0.09 -0.03 -0.04 1.90 2.10 1b0cA1 ARG 39 HB3 0.20 0.03 0.14 -0.04 1.80 2.13 1b0cA1 ALA 40 H 0.17 -0.00 -0.08 -0.55 8.40 7.94 1b0cA1 ALA 40 HA 0.26 0.18 0.51 -0.75 4.34 4.54 1b0cA1 ALA 40 HB3 -0.16 0.01 -0.04 -0.04 1.41 1.18 1b0cA1 LYS 41 H 0.11 0.15 0.11 -0.55 8.42 8.24 1b0cA1 LYS 41 HA -0.06 0.14 0.66 -0.75 4.32 4.31 1b0cA1 LYS 41 HB2 0.02 0.05 0.06 -0.04 1.87 1.96 1b0cA1 LYS 41 HB3 -0.06 -0.11 0.12 -0.04 1.79 1.70 1b0cA1 ARG 42 H -0.15 0.12 0.10 -0.55 8.46 7.97 1b0cA1 ARG 42 HA -0.38 0.15 0.42 -0.75 4.34 3.77 1b0cA1 ARG 42 HB2 -0.44 -0.03 0.10 -0.04 1.90 1.49 1b0cA1 ARG 42 HB3 -1.57 0.01 -0.01 -0.04 1.80 0.19 1b0cA1 ARG 42 HG2 -0.37 0.05 -0.01 -0.04 1.67 1.30 1b0cA1 ARG 42 HG3 -0.26 -0.00 0.04 -0.04 1.67 1.40 1b0cA1 ARG 42 HD2 -1.04 -0.02 0.00 -0.04 3.22 2.13 1b0cA1 ARG 42 HD3 -0.34 0.02 0.01 -0.04 3.22 2.87 1b0cA1 ASN 43 H -0.00 0.08 -0.24 -0.55 8.53 7.82 1b0cA1 ASN 43 HA 0.25 0.07 0.57 -0.75 4.76 4.90 1b0cA1 ASN 43 HB2 0.28 0.18 0.08 -0.04 2.88 3.38 1b0cA1 ASN 43 HB3 0.13 0.00 0.07 -0.04 2.79 2.95 1b0cA1 ASN 43 HD21 0.41 0.23 0.14 -0.04 7.03 7.77 1b0cA1 ASN 43 HD22 0.26 0.42 -0.02 -0.04 7.74 8.36 1b0cA1 ASN 44 H -0.47 0.53 -0.23 -0.55 8.53 7.82 1b0cA1 ASN 44 HA 0.31 0.14 0.54 -0.75 4.76 5.00 1b0cA1 ASN 44 HB2 0.01 -0.00 -0.32 -0.04 2.88 2.53 1b0cA1 ASN 44 HB3 -0.20 0.13 -0.04 -0.04 2.79 2.64 1b0cA1 ASN 44 HD21 -1.53 -0.06 -0.10 -0.04 7.03 5.29 1b0cA1 ASN 44 HD22 -0.30 0.01 -0.04 -0.04 7.74 7.37 1b0cA1 PHE 45 H 0.43 0.71 0.25 -0.55 8.34 9.18 1b0cA1 PHE 45 HA 0.09 0.17 1.01 -0.75 4.62 5.14 1b0cA1 PHE 45 HB2 0.23 -0.01 -0.02 -0.04 3.15 3.31 1b0cA1 PHE 45 HB3 0.13 -0.03 0.01 -0.04 3.06 3.12 1b0cA1 PHE 45 HD2 0.16 0.02 -0.15 -0.04 7.28 7.28 1b0cA1 PHE 45 HE2 0.20 -0.01 -0.08 -0.04 7.38 7.45 1b0cA1 PHE 45 HZ 0.36 0.02 -0.07 -0.04 7.32 7.58 1b0cA1 LYS 46 H 0.18 0.16 0.16 -0.55 8.42 8.36 1b0cA1 LYS 46 HA 0.13 0.18 0.57 -0.75 4.32 4.45 1b0cA1 LYS 46 HB2 0.07 0.05 0.11 -0.04 1.87 2.06 1b0cA1 LYS 46 HB3 0.11 -0.06 0.14 -0.04 1.79 1.94 1b0cA1 LYS 46 HG2 0.09 -0.03 -0.08 -0.04 1.46 1.41 1b0cA1 LYS 46 HG3 0.07 0.06 0.09 -0.04 1.46 1.64 1b0cA1 LYS 46 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1b0cA1 LYS 46 HD3 0.06 -0.02 0.01 -0.04 1.68 1.68 1b0cA1 LYS 46 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 1b0cA1 LYS 46 HE3 0.04 0.02 0.01 -0.04 2.99 3.03 1b0cA1 SER 47 H 0.22 0.05 0.03 -0.55 8.46 8.20 1b0cA1 SER 47 HA 0.11 0.24 0.82 -0.75 4.49 4.90 1b0cA1 SER 47 HB2 0.07 0.13 0.02 -0.04 3.95 4.13 1b0cA1 SER 47 HB3 0.09 0.00 0.13 -0.04 3.93 4.10 1b0cA1 ALA 48 H -0.29 0.25 0.13 -0.55 8.40 7.94 1b0cA1 ALA 48 HA -0.59 0.12 0.34 -0.75 4.34 3.46 1b0cA1 ALA 48 HB3 -0.79 0.05 0.04 -0.04 1.41 0.66 1b0cA1 GLU 49 H -0.14 0.07 -0.12 -0.55 8.60 7.88 1b0cA1 GLU 49 HA -0.11 0.13 0.33 -0.75 4.29 3.88 1b0cA1 GLU 49 HB2 -0.06 0.03 0.08 -0.04 2.09 2.10 1b0cA1 GLU 49 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.87 1b0cA1 GLU 49 HG2 -0.05 0.02 -0.19 -0.04 2.34 2.08 1b0cA1 GLU 49 HG3 -0.05 0.04 -0.00 -0.04 2.34 2.29 1b0cA1 ASP 50 H -0.05 0.02 -0.31 -0.55 8.40 7.50 1b0cA1 ASP 50 HA -0.05 0.08 0.33 -0.75 4.63 4.23 1b0cA1 ASP 50 HB2 0.11 0.08 0.09 -0.04 2.71 2.95 1b0cA1 ASP 50 HB3 0.18 0.06 -0.01 -0.04 2.70 2.89 1b0cA1 CYS 51 H -0.31 0.33 -0.30 -0.55 8.50 7.67 1b0cA1 CYS 51 HA -1.87 0.04 0.32 -0.75 4.58 2.32 1b0cA1 CYS 51 HB2 -0.32 -0.00 -0.03 -0.04 2.97 2.58 1b0cA1 CYS 51 HB3 -0.26 0.12 0.08 -0.04 2.97 2.87 1b0cA1 MET 52 H -0.22 0.51 -0.13 -0.55 8.47 8.09 1b0cA1 MET 52 HA -0.10 0.07 0.27 -0.75 4.52 4.00 1b0cA1 MET 52 HB2 -0.11 0.06 0.10 -0.04 2.15 2.16 1b0cA1 MET 52 HB3 -0.07 0.01 0.02 -0.04 2.03 1.95 1b0cA1 MET 52 HG2 -0.09 -0.03 0.02 -0.04 2.63 2.49 1b0cA1 MET 52 HG3 -0.06 0.01 0.02 -0.04 2.56 2.50 1b0cA1 MET 52 HE3 0.03 0.07 0.08 -0.04 2.10 2.24 1b0cA1 ARG 53 H -0.16 0.29 -0.37 -0.55 8.46 7.67 1b0cA1 ARG 53 HA -0.08 0.10 0.51 -0.75 4.34 4.11 1b0cA1 ARG 53 HB2 -0.06 -0.04 0.03 -0.04 1.90 1.79 1b0cA1 ARG 53 HB3 -0.07 0.02 0.10 -0.04 1.80 1.81 1b0cA1 ARG 53 HG2 -0.03 0.04 -0.27 -0.04 1.67 1.36 1b0cA1 ARG 53 HG3 -0.04 0.01 0.02 -0.04 1.67 1.62 1b0cA1 ARG 53 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1b0cA1 ARG 53 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1b0cA1 THR 54 H -0.17 0.47 -0.02 -0.55 8.28 8.01 1b0cA1 THR 54 HA -0.03 0.07 0.56 -0.75 4.39 4.23 1b0cA1 THR 54 HB -0.11 0.03 0.15 -0.04 4.32 4.35 1b0cA1 THR 54 HG23 0.28 -0.02 -0.08 -0.04 1.22 1.36 1b0cA1 CYS 55 H -0.26 0.53 -0.04 -0.55 8.50 8.18 1b0cA1 CYS 55 HA -0.35 0.22 0.80 -0.75 4.58 4.49 1b0cA1 CYS 55 HB2 -0.48 0.02 0.00 -0.04 2.97 2.47 1b0cA1 CYS 55 HB3 -1.05 0.01 0.11 -0.04 2.97 1.99 1b0cA1 GLY 56 H -0.18 0.14 -0.74 -0.55 8.43 7.10 1b0cA1 GLY 56 HA2 -0.10 0.07 0.34 -0.51 4.01 3.82 1b0cA1 GLY 56 HA3 -0.09 0.21 0.21 -0.51 4.01 3.82