============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 3 0.840 -8.277 19.912 12.348 -99.200 -91.000 PHE 14 1.000 14.752 28.580 5.756 -99.200 -91.000 TRP 18 1.040 21.779 35.306 20.703 -99.200 -91.000 TRP6 18 1.020 21.154 34.544 22.788 -99.200 -91.000 PHE 23 1.000 1.241 32.866 21.322 -99.200 -91.000 PHE 31 1.000 -15.918 42.490 12.576 -99.200 -91.000 HIS 34 0.900 -7.929 36.642 15.730 -99.200 -91.000 TRP 39 1.040 3.547 30.643 24.753 -99.200 -91.000 TRP6 39 1.020 4.457 32.785 24.562 -99.200 -91.000 TYR 40 0.840 6.488 23.891 28.609 -99.200 -91.000 PHE 41 1.000 10.299 28.633 23.729 -99.200 -91.000 HIS 42 0.900 13.093 22.748 27.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lobD1 THR 2 HA -0.11 -0.09 0.25 -0.75 4.39 3.68 1lobD1 THR 2 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 1lobD1 THR 2 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.09 1lobD1 SER 3 H -0.23 0.11 0.14 -0.55 8.46 7.93 1lobD1 SER 3 HA -0.02 0.22 0.91 -0.75 4.49 4.84 1lobD1 SER 3 HB2 -0.08 -0.04 -0.00 -0.04 3.95 3.78 1lobD1 SER 3 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.94 1lobD1 TYR 4 H 0.12 0.37 0.18 -0.55 8.29 8.41 1lobD1 TYR 4 HA 0.01 0.11 0.66 -0.75 4.56 4.59 1lobD1 TYR 4 HB2 0.01 -0.02 0.06 -0.04 3.06 3.07 1lobD1 TYR 4 HB3 0.01 0.01 0.01 -0.04 2.98 2.97 1lobD1 TYR 4 HD2 0.01 -0.02 -0.10 -0.04 7.15 7.00 1lobD1 TYR 4 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 1lobD1 THR 5 H 0.08 0.26 0.15 -0.55 8.28 8.22 1lobD1 THR 5 HA 0.07 0.19 0.92 -0.75 4.39 4.81 1lobD1 THR 5 HB 0.03 -0.01 -0.01 -0.04 4.32 4.29 1lobD1 THR 5 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1lobD1 LEU 6 H 0.05 0.36 0.20 -0.55 8.37 8.43 1lobD1 LEU 6 HA 0.03 0.12 0.67 -0.75 4.35 4.42 1lobD1 LEU 6 HB2 0.04 0.05 -0.13 -0.04 1.64 1.56 1lobD1 LEU 6 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 1lobD1 LEU 6 HG 0.02 -0.02 -0.19 -0.04 1.64 1.41 1lobD1 LEU 6 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 1lobD1 LEU 6 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1lobD1 ASN 7 H 0.02 0.33 0.18 -0.55 8.53 8.52 1lobD1 ASN 7 HA 0.03 0.19 0.85 -0.75 4.76 5.08 1lobD1 ASN 7 HB2 0.02 -0.02 0.02 -0.04 2.88 2.86 1lobD1 ASN 7 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1lobD1 ASN 7 HD21 0.02 0.02 -0.21 -0.04 7.03 6.82 1lobD1 ASN 7 HD22 0.02 -0.08 -0.33 -0.04 7.74 7.31 1lobD1 GLU 8 H 0.02 0.33 0.18 -0.55 8.60 8.58 1lobD1 GLU 8 HA 0.02 0.15 0.59 -0.75 4.29 4.29 1lobD1 GLU 8 HB2 0.02 -0.05 -0.14 -0.04 2.09 1.88 1lobD1 GLU 8 HB3 0.02 0.08 -0.13 -0.04 1.99 1.92 1lobD1 GLU 8 HG2 0.01 0.18 -0.03 -0.04 2.34 2.46 1lobD1 GLU 8 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.22 1lobD1 VAL 9 H 0.03 0.19 0.11 -0.55 8.24 8.01 1lobD1 VAL 9 HA 0.03 0.11 0.72 -0.75 4.13 4.24 1lobD1 VAL 9 HB 0.03 0.00 0.19 -0.04 2.12 2.30 1lobD1 VAL 9 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 1lobD1 VAL 9 HG23 0.02 0.00 -0.03 -0.04 0.95 0.91 1lobD1 VAL 10 H 0.06 0.27 0.03 -0.55 8.24 8.05 1lobD1 VAL 10 HA 0.16 0.22 0.67 -0.75 4.13 4.43 1lobD1 VAL 10 HB 0.04 0.02 -0.22 -0.04 2.12 1.92 1lobD1 VAL 10 HG13 0.06 -0.01 0.06 -0.04 0.97 1.04 1lobD1 VAL 10 HG23 0.08 0.00 -0.10 -0.04 0.95 0.90 1lobD1 PRO 11 HA 0.03 0.07 0.67 -0.51 4.44 4.70 1lobD1 PRO 11 HB2 -0.08 -0.00 0.14 -0.04 2.28 2.30 1lobD1 PRO 11 HB3 0.00 0.05 0.08 -0.04 2.02 2.12 1lobD1 PRO 11 HG2 -0.09 0.01 0.11 -0.04 2.03 2.03 1lobD1 PRO 11 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1lobD1 PRO 11 HD2 0.32 0.17 0.08 -0.04 3.68 4.21 1lobD1 PRO 11 HD3 0.11 0.13 -0.15 -0.04 3.65 3.70 1lobD1 LEU 12 H 0.07 0.42 0.15 -0.55 8.37 8.46 1lobD1 LEU 12 HA 0.25 0.05 0.27 -0.75 4.35 4.16 1lobD1 LEU 12 HB2 0.03 -0.02 0.16 -0.04 1.64 1.77 1lobD1 LEU 12 HB3 0.05 0.07 -0.01 -0.04 1.64 1.70 1lobD1 LEU 12 HG 0.08 0.09 0.10 -0.04 1.64 1.87 1lobD1 LEU 12 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 1lobD1 LEU 12 HD23 0.12 -0.00 0.01 -0.04 0.89 0.97 1lobD1 LYS 13 H -0.04 0.04 -0.32 -0.55 8.42 7.54 1lobD1 LYS 13 HA -0.06 0.16 0.34 -0.75 4.32 4.02 1lobD1 LYS 13 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.82 1lobD1 LYS 13 HB3 -0.09 -0.04 -0.00 -0.04 1.79 1.62 1lobD1 LYS 13 HG2 -0.08 0.04 -0.15 -0.04 1.46 1.22 1lobD1 LYS 13 HG3 -0.06 0.03 0.04 -0.04 1.46 1.43 1lobD1 LYS 13 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 1lobD1 LYS 13 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.53 1lobD1 LYS 13 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.87 1lobD1 LYS 13 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1lobD1 GLU 14 H -0.38 0.61 -0.20 -0.55 8.60 8.08 1lobD1 GLU 14 HA -0.26 0.09 0.55 -0.75 4.29 3.91 1lobD1 GLU 14 HB2 -1.65 0.03 -0.04 -0.04 2.09 0.38 1lobD1 GLU 14 HB3 -0.52 -0.03 0.08 -0.04 1.99 1.47 1lobD1 GLU 14 HG2 -0.36 0.05 0.09 -0.04 2.34 2.08 1lobD1 GLU 14 HG3 -0.31 -0.04 0.03 -0.04 2.34 1.98 1lobD1 PHE 15 H -0.22 0.30 -0.23 -0.55 8.34 7.64 1lobD1 PHE 15 HA 0.00 0.19 0.98 -0.75 4.62 5.04 1lobD1 PHE 15 HB2 0.00 0.01 0.03 -0.04 3.15 3.15 1lobD1 PHE 15 HB3 0.00 -0.04 -0.01 -0.04 3.06 2.97 1lobD1 PHE 15 HD2 0.00 0.00 -0.19 -0.04 7.28 7.06 1lobD1 PHE 15 HE2 0.00 -0.05 -0.11 -0.04 7.38 7.18 1lobD1 PHE 15 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1lobD1 VAL 16 H 0.07 0.49 0.17 -0.55 8.24 8.41 1lobD1 VAL 16 HA 0.07 0.16 0.86 -0.75 4.13 4.48 1lobD1 VAL 16 HB 0.05 0.05 0.02 -0.04 2.12 2.19 1lobD1 VAL 16 HG13 0.09 -0.04 -0.11 -0.04 0.97 0.87 1lobD1 VAL 16 HG23 0.05 0.04 -0.03 -0.04 0.95 0.96 1lobD1 PRO 17 HA 0.03 0.09 0.51 -0.51 4.44 4.56 1lobD1 PRO 17 HB2 0.09 0.09 0.05 -0.04 2.28 2.47 1lobD1 PRO 17 HB3 0.06 -0.02 0.15 -0.04 2.02 2.17 1lobD1 PRO 17 HG2 0.06 0.06 0.10 -0.04 2.03 2.21 1lobD1 PRO 17 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 1lobD1 PRO 17 HD2 0.05 0.09 0.09 -0.04 3.68 3.87 1lobD1 PRO 17 HD3 0.05 0.13 0.24 -0.04 3.65 4.03 1lobD1 GLU 18 H 0.06 0.08 0.14 -0.55 8.60 8.32 1lobD1 GLU 18 HA -0.10 0.10 0.35 -0.75 4.29 3.88 1lobD1 GLU 18 HB2 0.10 -0.06 0.11 -0.04 2.09 2.20 1lobD1 GLU 18 HB3 -0.20 0.00 -0.03 -0.04 1.99 1.72 1lobD1 GLU 18 HG2 -0.06 0.02 0.03 -0.04 2.34 2.29 1lobD1 GLU 18 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 1lobD1 TRP 19 H 0.23 0.06 -0.07 -0.55 7.97 7.64 1lobD1 TRP 19 HA -0.00 0.15 0.77 -0.75 4.62 4.78 1lobD1 TRP 19 HB2 -0.01 -0.05 0.08 -0.04 3.23 3.21 1lobD1 TRP 19 HB3 -0.01 0.05 -0.03 -0.04 3.23 3.20 1lobD1 TRP 19 HD1 -0.00 -0.06 -0.06 -0.04 7.22 7.06 1lobD1 TRP 19 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.10 1lobD1 TRP 19 HE3 -0.01 0.04 0.04 -0.04 7.59 7.62 1lobD1 TRP 19 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1lobD1 TRP 19 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 1lobD1 TRP 19 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1lobD1 VAL 20 H 0.17 0.21 0.08 -0.55 8.24 8.15 1lobD1 VAL 20 HA 0.09 0.18 0.80 -0.75 4.13 4.44 1lobD1 VAL 20 HB 0.03 0.09 0.01 -0.04 2.12 2.21 1lobD1 VAL 20 HG13 0.04 0.01 -0.32 -0.04 0.97 0.65 1lobD1 VAL 20 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1lobD1 ARG 21 H 0.03 0.22 0.17 -0.55 8.46 8.33 1lobD1 ARG 21 HA -0.00 0.15 0.78 -0.75 4.34 4.52 1lobD1 ARG 21 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 1lobD1 ARG 21 HB3 -0.00 0.09 0.05 -0.04 1.80 1.89 1lobD1 ARG 21 HG2 0.02 0.10 0.13 -0.04 1.67 1.88 1lobD1 ARG 21 HG3 0.02 -0.03 -0.13 -0.04 1.67 1.49 1lobD1 ARG 21 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 1lobD1 ARG 21 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 1lobD1 ILE 22 H -0.09 0.16 0.12 -0.55 8.25 7.89 1lobD1 ILE 22 HA -0.05 0.20 0.84 -0.75 4.18 4.41 1lobD1 ILE 22 HB -0.09 0.01 0.06 -0.04 1.89 1.83 1lobD1 ILE 22 HG12 -0.33 -0.05 0.03 -0.04 1.49 1.10 1lobD1 ILE 22 HG13 -0.07 0.03 -0.29 -0.04 1.21 0.84 1lobD1 ILE 22 HG23 -0.12 0.00 -0.13 -0.04 0.93 0.65 1lobD1 ILE 22 HD13 -1.13 0.00 -0.08 -0.04 0.88 -0.37 1lobD1 GLY 23 H -0.15 0.32 0.18 -0.55 8.43 8.23 1lobD1 GLY 23 HA2 -0.31 0.05 0.37 -0.51 4.01 3.61 1lobD1 GLY 23 HA3 -0.12 0.11 0.34 -0.51 4.01 3.83 1lobD1 PHE 24 H -0.13 0.29 0.20 -0.55 8.34 8.15 1lobD1 PHE 24 HA -0.17 0.18 0.89 -0.75 4.62 4.76 1lobD1 PHE 24 HB2 -0.23 -0.01 -0.03 -0.04 3.15 2.83 1lobD1 PHE 24 HB3 -0.19 0.05 -0.05 -0.04 3.06 2.83 1lobD1 PHE 24 HD2 -0.41 0.02 -0.01 -0.04 7.28 6.85 1lobD1 PHE 24 HE2 -0.98 0.01 -0.05 -0.04 7.38 6.32 1lobD1 PHE 24 HZ -1.25 0.01 -0.01 -0.04 7.32 6.02 1lobD1 SER 25 H 0.07 0.29 0.20 -0.55 8.46 8.47 1lobD1 SER 25 HA -0.00 0.17 0.80 -0.75 4.49 4.70 1lobD1 SER 25 HB2 -0.01 0.03 -0.23 -0.04 3.95 3.70 1lobD1 SER 25 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.86 1lobD1 ALA 26 H -0.06 0.35 0.19 -0.55 8.40 8.33 1lobD1 ALA 26 HA -0.21 0.09 0.44 -0.75 4.34 3.91 1lobD1 ALA 26 HB3 -0.36 0.03 0.01 -0.04 1.41 1.05 1lobD1 THR 27 H -0.23 0.25 0.19 -0.55 8.28 7.94 1lobD1 THR 27 HA -0.02 0.17 0.85 -0.75 4.39 4.63 1lobD1 THR 27 HB -0.01 0.13 0.14 -0.04 4.32 4.54 1lobD1 THR 27 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1lobD1 THR 28 H 0.04 0.26 0.25 -0.55 8.28 8.28 1lobD1 THR 28 HA 0.10 0.13 0.63 -0.75 4.39 4.50 1lobD1 THR 28 HB 0.19 0.12 0.19 -0.04 4.32 4.77 1lobD1 THR 28 HG23 0.18 -0.04 -0.02 -0.04 1.22 1.30 1lobD1 GLY 29 H 0.08 0.66 0.11 -0.55 8.43 8.73 1lobD1 GLY 29 HA2 0.04 0.19 0.77 -0.51 4.01 4.51 1lobD1 GLY 29 HA3 0.03 -0.09 0.43 -0.51 4.01 3.87 1lobD1 ALA 30 H 0.02 0.11 0.18 -0.55 8.40 8.16 1lobD1 ALA 30 HA 0.06 0.11 0.43 -0.75 4.34 4.18 1lobD1 ALA 30 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1lobD1 GLU 31 H -0.01 -0.02 -0.03 -0.55 8.60 7.99 1lobD1 GLU 31 HA -0.29 0.22 0.81 -0.75 4.29 4.27 1lobD1 GLU 31 HB2 -0.09 -0.05 0.05 -0.04 2.09 1.95 1lobD1 GLU 31 HB3 -0.23 0.06 0.06 -0.04 1.99 1.85 1lobD1 GLU 31 HG2 -0.17 0.10 0.00 -0.04 2.34 2.23 1lobD1 GLU 31 HG3 -0.08 -0.07 -0.12 -0.04 2.34 2.03 1lobD1 PHE 32 H -0.88 0.24 0.16 -0.55 8.34 7.31 1lobD1 PHE 32 HA 0.03 0.11 0.90 -0.75 4.62 4.90 1lobD1 PHE 32 HB2 0.00 0.02 -0.01 -0.04 3.15 3.12 1lobD1 PHE 32 HB3 0.01 0.09 -0.21 -0.04 3.06 2.91 1lobD1 PHE 32 HD2 -0.01 0.07 -0.28 -0.04 7.28 7.02 1lobD1 PHE 32 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 1lobD1 PHE 32 HZ -0.01 -0.00 0.00 -0.04 7.32 7.27 1lobD1 ALA 33 H 0.16 0.41 0.20 -0.55 8.40 8.62 1lobD1 ALA 33 HA 0.04 0.05 0.38 -0.75 4.34 4.06 1lobD1 ALA 33 HB3 -0.21 0.04 0.03 -0.04 1.41 1.23 1lobD1 ALA 34 H -0.08 0.12 0.13 -0.55 8.40 8.03 1lobD1 ALA 34 HA -0.02 0.11 0.72 -0.75 4.34 4.39 1lobD1 ALA 34 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1lobD1 HIS 35 H 0.07 0.23 0.10 -0.55 8.41 8.26 1lobD1 HIS 35 HA -0.04 0.20 0.89 -0.75 4.63 4.92 1lobD1 HIS 35 HB2 -0.04 -0.03 0.06 -0.04 3.26 3.21 1lobD1 HIS 35 HB3 -0.07 0.02 -0.05 -0.04 3.20 3.05 1lobD1 HIS 35 HD2 -0.04 0.00 -0.01 -0.04 6.97 6.88 1lobD1 HIS 35 HE1 0.01 0.07 0.01 -0.04 7.75 7.80 1lobD1 GLU 36 H -0.03 0.26 0.09 -0.55 8.60 8.38 1lobD1 GLU 36 HA -0.05 0.20 0.95 -0.75 4.29 4.63 1lobD1 GLU 36 HB2 -0.04 -0.00 -0.13 -0.04 2.09 1.88 1lobD1 GLU 36 HB3 -0.03 0.06 -0.04 -0.04 1.99 1.95 1lobD1 GLU 36 HG2 -0.02 0.05 -0.57 -0.04 2.34 1.76 1lobD1 GLU 36 HG3 -0.03 -0.01 -0.29 -0.04 2.34 1.97 1lobD1 VAL 37 H -0.11 0.25 0.16 -0.55 8.24 7.99 1lobD1 VAL 37 HA -0.19 0.11 0.80 -0.75 4.13 4.09 1lobD1 VAL 37 HB -0.25 -0.00 0.07 -0.04 2.12 1.90 1lobD1 VAL 37 HG13 -0.29 -0.00 -0.10 -0.04 0.97 0.54 1lobD1 VAL 37 HG23 -0.85 -0.00 -0.14 -0.04 0.95 -0.09 1lobD1 LEU 38 H -0.04 0.11 0.18 -0.55 8.37 8.08 1lobD1 LEU 38 HA 0.01 0.18 0.79 -0.75 4.35 4.59 1lobD1 LEU 38 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 1lobD1 LEU 38 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 1lobD1 LEU 38 HG 0.00 0.01 -0.04 -0.04 1.64 1.58 1lobD1 LEU 38 HD13 -0.02 0.03 -0.35 -0.04 0.93 0.54 1lobD1 LEU 38 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1lobD1 SER 39 H 0.06 0.21 0.20 -0.55 8.46 8.39 1lobD1 SER 39 HA 0.16 0.14 0.44 -0.75 4.49 4.48 1lobD1 SER 39 HB2 0.13 -0.00 0.09 -0.04 3.95 4.13 1lobD1 SER 39 HB3 0.09 0.13 -0.23 -0.04 3.93 3.88 1lobD1 TRP 40 H 0.31 0.29 0.06 -0.55 7.97 8.09 1lobD1 TRP 40 HA 0.20 0.08 0.62 -0.75 4.62 4.76 1lobD1 TRP 40 HB2 0.24 0.07 -0.32 -0.04 3.23 3.17 1lobD1 TRP 40 HB3 0.16 -0.02 -0.03 -0.04 3.23 3.30 1lobD1 TRP 40 HD1 0.23 -0.01 0.07 -0.04 7.22 7.47 1lobD1 TRP 40 HE1 0.02 0.01 -0.08 -0.04 10.20 10.11 1lobD1 TRP 40 HE3 0.16 -0.00 -0.09 -0.04 7.59 7.61 1lobD1 TRP 40 HZ2 -0.44 -0.02 -0.16 -0.04 7.44 6.78 1lobD1 TRP 40 HZ3 -0.01 0.01 -0.04 -0.04 7.13 7.04 1lobD1 TRP 40 HH2 -0.28 0.08 -0.13 -0.04 7.19 6.81 1lobD1 TYR 41 H 0.48 0.26 0.16 -0.55 8.29 8.64 1lobD1 TYR 41 HA -0.01 0.16 0.84 -0.75 4.56 4.80 1lobD1 TYR 41 HB2 0.07 0.01 0.00 -0.04 3.06 3.11 1lobD1 TYR 41 HB3 0.12 -0.02 0.08 -0.04 2.98 3.12 1lobD1 TYR 41 HD2 0.03 -0.01 -0.03 -0.04 7.15 7.10 1lobD1 TYR 41 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.73 1lobD1 PHE 42 H -0.60 0.32 0.18 -0.55 8.34 7.69 1lobD1 PHE 42 HA -0.39 0.19 0.89 -0.75 4.62 4.56 1lobD1 PHE 42 HB2 -0.61 0.02 -0.20 -0.04 3.15 2.33 1lobD1 PHE 42 HB3 -0.52 -0.01 -0.02 -0.04 3.06 2.47 1lobD1 PHE 42 HD2 -0.13 0.02 -0.11 -0.04 7.28 7.01 1lobD1 PHE 42 HE2 -0.08 0.00 -0.07 -0.04 7.38 7.19 1lobD1 PHE 42 HZ -0.08 0.01 -0.09 -0.04 7.32 7.12 1lobD1 HIS 43 H -1.16 0.30 0.10 -0.55 8.41 7.11 1lobD1 HIS 43 HA -0.40 0.12 0.58 -0.75 4.63 4.17 1lobD1 HIS 43 HB2 -0.18 0.06 -0.02 -0.04 3.26 3.08 1lobD1 HIS 43 HB3 -0.24 -0.03 0.03 -0.04 3.20 2.91 1lobD1 HIS 43 HD2 -0.11 -0.03 -0.21 -0.04 6.97 6.57 1lobD1 HIS 43 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 1lobD1 SER 44 H -0.57 0.23 0.16 -0.55 8.46 7.73 1lobD1 SER 44 HA -0.42 0.21 0.82 -0.75 4.49 4.34 1lobD1 SER 44 HB2 -0.13 0.03 0.04 -0.04 3.95 3.85 1lobD1 SER 44 HB3 -0.17 0.02 -0.00 -0.04 3.93 3.74 1lobD1 GLU 45 H -0.18 0.34 0.16 -0.55 8.60 8.38 1lobD1 GLU 45 HA -0.14 0.13 0.74 -0.75 4.29 4.27 1lobD1 GLU 45 HB2 -0.01 -0.00 -0.03 -0.04 2.09 2.00 1lobD1 GLU 45 HB3 -0.05 0.08 -0.17 -0.04 1.99 1.80 1lobD1 GLU 45 HG2 -0.05 -0.06 -0.05 -0.04 2.34 2.14 1lobD1 GLU 45 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 1lobD1 LEU 46 H -0.07 0.30 0.06 -0.55 8.37 8.11 1lobD1 LEU 46 HA -0.07 0.11 0.90 -0.75 4.35 4.54 1lobD1 LEU 46 HB2 -0.12 0.01 -0.11 -0.04 1.64 1.38 1lobD1 LEU 46 HB3 -0.11 -0.03 0.09 -0.04 1.64 1.55 1lobD1 LEU 46 HG -0.09 0.15 -0.21 -0.04 1.64 1.45 1lobD1 LEU 46 HD13 -0.09 -0.02 0.06 -0.04 0.93 0.84 1lobD1 LEU 46 HD23 -0.21 -0.00 -0.02 -0.04 0.89 0.62 1lobD1 ALA 47 H -0.04 0.14 0.10 -0.55 8.40 8.05 1lobD1 ALA 47 HA -0.02 0.08 0.64 -0.75 4.34 4.28 1lobD1 ALA 47 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 1lobD1 GLY 48 H -0.02 0.12 0.08 -0.55 8.43 8.07 1lobD1 GLY 48 HA2 -0.02 0.23 0.61 -0.51 4.01 4.31 1lobD1 GLY 48 HA3 -0.01 0.07 0.14 -0.51 4.01 3.70