============================================================================= 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. HIS 10 0.900 5.548 5.728 -1.982 -99.200 -91.000 PHE 14 1.000 12.494 -8.930 -6.719 -99.200 -91.000 PHE 16 1.000 4.788 -9.827 3.255 -99.200 -91.000 PHE 33 1.000 -2.641 6.013 -7.215 -99.200 -91.000 TRP 42 1.040 1.606 -4.847 9.053 -99.200 -91.000 TRP6 42 1.020 1.660 -5.982 6.985 -99.200 -91.000 PHE 47 1.000 -2.898 -2.658 -8.248 -99.200 -91.000 TYR 58 0.840 10.348 -6.369 1.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA11 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 2dmoA11 GLY 1 HA3 0.00 -0.10 0.21 -0.51 4.01 3.61 2dmoA11 SER 2 H 0.00 0.09 0.08 -0.55 8.46 8.09 2dmoA11 SER 2 HA 0.01 0.14 0.73 -0.75 4.49 4.61 2dmoA11 SER 2 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 2dmoA11 SER 2 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.88 2dmoA11 SER 3 H 0.01 0.21 0.04 -0.55 8.46 8.17 2dmoA11 SER 3 HA 0.01 0.14 0.89 -0.75 4.49 4.77 2dmoA11 SER 3 HB2 0.01 0.09 -0.15 -0.04 3.95 3.86 2dmoA11 SER 3 HB3 0.02 0.01 0.16 -0.04 3.93 4.08 2dmoA11 GLY 4 H 0.00 0.18 -0.08 -0.55 8.43 7.98 2dmoA11 GLY 4 HA2 0.02 0.27 0.79 -0.51 4.01 4.58 2dmoA11 GLY 4 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.72 2dmoA11 SER 5 H 0.00 0.05 -0.07 -0.55 8.46 7.89 2dmoA11 SER 5 HA -0.01 0.04 0.50 -0.75 4.49 4.27 2dmoA11 SER 5 HB2 0.00 0.02 0.02 -0.04 3.95 3.96 2dmoA11 SER 5 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2dmoA11 SER 6 H -0.00 0.07 0.15 -0.55 8.46 8.13 2dmoA11 SER 6 HA 0.01 -0.03 0.32 -0.75 4.49 4.04 2dmoA11 SER 6 HB2 0.01 -0.11 -0.08 -0.04 3.95 3.74 2dmoA11 SER 6 HB3 0.02 0.28 0.16 -0.04 3.93 4.36 2dmoA11 GLY 7 H -0.01 0.02 -0.11 -0.55 8.43 7.79 2dmoA11 GLY 7 HA2 0.08 0.45 0.70 -0.51 4.01 4.73 2dmoA11 GLY 7 HA3 -0.01 -0.02 0.15 -0.51 4.01 3.61 2dmoA11 GLU 8 H 0.15 0.49 0.19 -0.55 8.60 8.88 2dmoA11 GLU 8 HA 0.12 0.13 0.89 -0.75 4.29 4.67 2dmoA11 GLU 8 HB2 0.32 0.02 0.09 -0.04 2.09 2.47 2dmoA11 GLU 8 HB3 0.20 -0.03 -0.01 -0.04 1.99 2.11 2dmoA11 GLU 8 HG2 0.09 -0.00 -0.32 -0.04 2.34 2.07 2dmoA11 GLU 8 HG3 0.14 0.02 -0.06 -0.04 2.34 2.40 2dmoA11 ALA 9 H 0.13 0.13 0.19 -0.55 8.40 8.30 2dmoA11 ALA 9 HA 0.31 0.35 0.80 -0.75 4.34 5.05 2dmoA11 ALA 9 HB3 0.20 0.00 0.07 -0.04 1.41 1.65 2dmoA11 HIS 10 H 0.20 0.55 0.44 -0.55 8.41 9.06 2dmoA11 HIS 10 HA 0.03 0.17 1.14 -0.75 4.63 5.22 2dmoA11 HIS 10 HB2 0.03 -0.03 0.01 -0.04 3.26 3.24 2dmoA11 HIS 10 HB3 0.02 -0.01 -0.09 -0.04 3.20 3.08 2dmoA11 HIS 10 HD2 0.01 0.00 -0.60 -0.04 6.97 6.34 2dmoA11 HIS 10 HE1 0.04 -0.01 -0.13 -0.04 7.75 7.61 2dmoA11 ARG 11 H 0.06 0.65 0.32 -0.55 8.46 8.94 2dmoA11 ARG 11 HA 0.03 0.29 0.98 -0.75 4.34 4.89 2dmoA11 ARG 11 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 2dmoA11 ARG 11 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 2dmoA11 ARG 11 HG2 0.02 0.02 -0.16 -0.04 1.67 1.51 2dmoA11 ARG 11 HG3 0.02 0.06 0.00 -0.04 1.67 1.71 2dmoA11 ARG 11 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 2dmoA11 ARG 11 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2dmoA11 VAL 12 H 0.00 0.52 0.33 -0.55 8.24 8.54 2dmoA11 VAL 12 HA 0.02 0.17 0.56 -0.75 4.13 4.12 2dmoA11 VAL 12 HB -0.03 -0.22 0.21 -0.04 2.12 2.04 2dmoA11 VAL 12 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 2dmoA11 VAL 12 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.82 2dmoA11 LEU 13 H 0.01 0.44 0.29 -0.55 8.37 8.57 2dmoA11 LEU 13 HA -0.05 0.07 1.00 -0.75 4.35 4.62 2dmoA11 LEU 13 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 2dmoA11 LEU 13 HB3 -0.25 -0.00 0.04 -0.04 1.64 1.39 2dmoA11 LEU 13 HG 0.01 0.12 -0.23 -0.04 1.64 1.50 2dmoA11 LEU 13 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2dmoA11 LEU 13 HD23 -0.03 0.02 -0.19 -0.04 0.89 0.65 2dmoA11 PHE 14 H 0.01 0.11 0.15 -0.55 8.34 8.05 2dmoA11 PHE 14 HA -0.08 0.03 0.42 -0.75 4.62 4.23 2dmoA11 PHE 14 HB2 -0.06 0.01 0.07 -0.04 3.15 3.13 2dmoA11 PHE 14 HB3 -0.04 -0.01 0.14 -0.04 3.06 3.11 2dmoA11 PHE 14 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.08 2dmoA11 PHE 14 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2dmoA11 PHE 14 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 2dmoA11 GLY 15 H 0.03 0.12 0.19 -0.55 8.43 8.22 2dmoA11 GLY 15 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.82 2dmoA11 GLY 15 HA3 -0.41 0.21 0.71 -0.51 4.01 4.01 2dmoA11 PHE 16 H -0.12 0.19 0.20 -0.55 8.34 8.06 2dmoA11 PHE 16 HA -0.09 0.18 0.88 -0.75 4.62 4.84 2dmoA11 PHE 16 HB2 -0.25 0.05 -0.12 -0.04 3.15 2.78 2dmoA11 PHE 16 HB3 -0.13 0.04 0.02 -0.04 3.06 2.95 2dmoA11 PHE 16 HD2 0.05 0.06 0.00 -0.04 7.28 7.35 2dmoA11 PHE 16 HE2 0.24 0.00 -0.04 -0.04 7.38 7.54 2dmoA11 PHE 16 HZ 0.30 -0.00 -0.07 -0.04 7.32 7.51 2dmoA11 VAL 17 H -0.98 0.17 0.06 -0.55 8.24 6.93 2dmoA11 VAL 17 HA -0.26 0.27 0.92 -0.75 4.13 4.31 2dmoA11 VAL 17 HB -0.27 -0.02 0.19 -0.04 2.12 1.98 2dmoA11 VAL 17 HG13 -0.13 0.00 -0.08 -0.04 0.97 0.72 2dmoA11 VAL 17 HG23 -0.11 0.03 -0.17 -0.04 0.95 0.65 2dmoA11 PRO 18 HA -0.06 0.05 0.35 -0.51 4.44 4.27 2dmoA11 PRO 18 HB2 0.10 0.01 0.08 -0.04 2.28 2.43 2dmoA11 PRO 18 HB3 0.36 0.02 0.09 -0.04 2.02 2.45 2dmoA11 PRO 18 HG2 -0.01 -0.04 0.10 -0.04 2.03 2.03 2dmoA11 PRO 18 HG3 0.10 0.07 0.06 -0.04 2.03 2.21 2dmoA11 PRO 18 HD2 -0.12 0.17 0.12 -0.04 3.68 3.81 2dmoA11 PRO 18 HD3 -0.07 0.10 -0.25 -0.04 3.65 3.39 2dmoA11 GLU 19 H -0.13 0.46 0.26 -0.55 8.60 8.64 2dmoA11 GLU 19 HA -0.04 0.17 0.82 -0.75 4.29 4.49 2dmoA11 GLU 19 HB2 -0.09 0.02 -0.06 -0.04 2.09 1.92 2dmoA11 GLU 19 HB3 -0.05 -0.01 0.21 -0.04 1.99 2.09 2dmoA11 GLU 19 HG2 -0.03 -0.03 -0.07 -0.04 2.34 2.17 2dmoA11 GLU 19 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 2dmoA11 THR 20 H -0.02 0.42 -0.02 -0.55 8.28 8.11 2dmoA11 THR 20 HA -0.03 0.11 0.50 -0.75 4.39 4.22 2dmoA11 THR 20 HB -0.07 -0.22 0.03 -0.04 4.32 4.02 2dmoA11 THR 20 HG23 -0.01 0.04 0.13 -0.04 1.22 1.33 2dmoA11 LYS 21 H -0.03 0.16 0.15 -0.55 8.42 8.14 2dmoA11 LYS 21 HA -0.02 0.14 0.41 -0.75 4.32 4.09 2dmoA11 LYS 21 HB2 -0.02 0.06 0.12 -0.04 1.87 1.98 2dmoA11 LYS 21 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 2dmoA11 LYS 21 HG2 -0.05 0.01 -0.13 -0.04 1.46 1.25 2dmoA11 LYS 21 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 2dmoA11 LYS 21 HD2 -0.03 -0.01 0.12 -0.04 1.69 1.74 2dmoA11 LYS 21 HD3 -0.04 -0.05 0.08 -0.04 1.68 1.63 2dmoA11 LYS 21 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2dmoA11 LYS 21 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2dmoA11 GLU 22 H -0.08 -0.14 -0.46 -0.55 8.60 7.38 2dmoA11 GLU 22 HA -0.08 0.16 0.64 -0.75 4.29 4.26 2dmoA11 GLU 22 HB2 -0.21 -0.06 0.04 -0.04 2.09 1.81 2dmoA11 GLU 22 HB3 -0.20 0.00 -0.00 -0.04 1.99 1.75 2dmoA11 GLU 22 HG2 -0.10 0.05 -0.02 -0.04 2.34 2.22 2dmoA11 GLU 22 HG3 -0.09 -0.10 -0.03 -0.04 2.34 2.08 2dmoA11 GLU 23 H -0.11 -0.13 -0.11 -0.55 8.60 7.71 2dmoA11 GLU 23 HA -0.05 -0.06 0.60 -0.75 4.29 4.03 2dmoA11 GLU 23 HB2 -0.01 -0.12 -0.11 -0.04 2.09 1.81 2dmoA11 GLU 23 HB3 0.07 0.09 0.05 -0.04 1.99 2.17 2dmoA11 GLU 23 HG2 0.27 -0.02 -0.05 -0.04 2.34 2.50 2dmoA11 GLU 23 HG3 -0.21 -0.00 -0.08 -0.04 2.34 2.01 2dmoA11 LEU 24 H 0.04 0.27 0.04 -0.55 8.37 8.18 2dmoA11 LEU 24 HA 0.02 0.20 0.88 -0.75 4.35 4.70 2dmoA11 LEU 24 HB2 0.04 0.13 -0.40 -0.04 1.64 1.36 2dmoA11 LEU 24 HB3 0.03 -0.04 -0.09 -0.04 1.64 1.50 2dmoA11 LEU 24 HG 0.02 0.00 -0.58 -0.04 1.64 1.04 2dmoA11 LEU 24 HD13 0.09 0.01 -0.13 -0.04 0.93 0.86 2dmoA11 LEU 24 HD23 0.12 -0.02 -0.21 -0.04 0.89 0.73 2dmoA11 GLN 25 H 0.01 0.15 0.06 -0.55 8.47 8.15 2dmoA11 GLN 25 HA -0.02 0.10 0.40 -0.75 4.36 4.08 2dmoA11 GLN 25 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.21 2dmoA11 GLN 25 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 2dmoA11 GLN 25 HG2 -0.01 0.05 -0.19 -0.04 2.40 2.22 2dmoA11 GLN 25 HG3 -0.02 0.00 -0.03 -0.04 2.39 2.30 2dmoA11 GLN 25 HE21 -0.00 0.03 -0.07 -0.04 6.97 6.89 2dmoA11 GLN 25 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 2dmoA11 VAL 26 H -0.05 0.12 0.29 -0.55 8.24 8.05 2dmoA11 VAL 26 HA -0.26 0.16 0.81 -0.75 4.13 4.09 2dmoA11 VAL 26 HB -0.26 -0.08 0.10 -0.04 2.12 1.83 2dmoA11 VAL 26 HG13 -0.28 0.02 -0.18 -0.04 0.97 0.49 2dmoA11 VAL 26 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 2dmoA11 MET 27 H -0.24 0.12 0.12 -0.55 8.47 7.93 2dmoA11 MET 27 HA -0.04 0.24 0.89 -0.75 4.52 4.86 2dmoA11 MET 27 HB2 -0.02 -0.06 -0.03 -0.04 2.15 2.00 2dmoA11 MET 27 HB3 -0.00 0.10 -0.08 -0.04 2.03 2.01 2dmoA11 MET 27 HG2 -0.00 0.03 0.00 -0.04 2.63 2.61 2dmoA11 MET 27 HG3 0.00 0.01 -0.29 -0.04 2.56 2.25 2dmoA11 MET 27 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.03 2dmoA11 PRO 28 HA 0.05 0.00 0.35 -0.51 4.44 4.32 2dmoA11 PRO 28 HB2 0.08 0.05 0.04 -0.04 2.28 2.42 2dmoA11 PRO 28 HB3 0.10 -0.03 0.10 -0.04 2.02 2.15 2dmoA11 PRO 28 HG2 0.00 0.06 0.14 -0.04 2.03 2.19 2dmoA11 PRO 28 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 2dmoA11 PRO 28 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 2dmoA11 PRO 28 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 2dmoA11 GLY 29 H 0.03 0.19 0.16 -0.55 8.43 8.27 2dmoA11 GLY 29 HA2 0.04 0.14 0.40 -0.51 4.01 4.07 2dmoA11 GLY 29 HA3 0.04 0.10 0.70 -0.51 4.01 4.34 2dmoA11 ASN 30 H -0.02 0.08 0.15 -0.55 8.53 8.20 2dmoA11 ASN 30 HA 0.04 0.21 0.83 -0.75 4.76 5.08 2dmoA11 ASN 30 HB2 -0.19 0.08 0.11 -0.04 2.88 2.84 2dmoA11 ASN 30 HB3 -0.19 -0.00 0.09 -0.04 2.79 2.65 2dmoA11 ASN 30 HD21 0.15 0.02 -0.05 -0.04 7.03 7.11 2dmoA11 ASN 30 HD22 0.13 0.02 0.02 -0.04 7.74 7.86 2dmoA11 ILE 31 H 0.12 0.17 0.19 -0.55 8.25 8.18 2dmoA11 ILE 31 HA -0.00 0.35 1.12 -0.75 4.18 4.89 2dmoA11 ILE 31 HB 0.02 -0.04 0.14 -0.04 1.89 1.96 2dmoA11 ILE 31 HG12 0.04 -0.05 -0.24 -0.04 1.49 1.20 2dmoA11 ILE 31 HG13 0.04 -0.01 -0.06 -0.04 1.21 1.14 2dmoA11 ILE 31 HG23 -0.04 -0.00 -0.11 -0.04 0.93 0.74 2dmoA11 ILE 31 HD13 0.03 0.04 -0.16 -0.04 0.88 0.75 2dmoA11 VAL 32 H -0.03 0.49 0.36 -0.55 8.24 8.50 2dmoA11 VAL 32 HA -0.20 0.29 1.06 -0.75 4.13 4.53 2dmoA11 VAL 32 HB -0.01 -0.07 0.09 -0.04 2.12 2.09 2dmoA11 VAL 32 HG13 -0.18 0.01 -0.32 -0.04 0.97 0.44 2dmoA11 VAL 32 HG23 0.01 0.02 -0.10 -0.04 0.95 0.83 2dmoA11 PHE 33 H -0.05 0.36 0.30 -0.55 8.34 8.40 2dmoA11 PHE 33 HA 0.10 0.33 0.87 -0.75 4.62 5.17 2dmoA11 PHE 33 HB2 0.07 -0.07 0.15 -0.04 3.15 3.25 2dmoA11 PHE 33 HB3 0.06 0.05 -0.12 -0.04 3.06 3.02 2dmoA11 PHE 33 HD2 0.07 0.00 -0.19 -0.04 7.28 7.12 2dmoA11 PHE 33 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 2dmoA11 PHE 33 HZ 0.04 0.00 -0.07 -0.04 7.32 7.25 2dmoA11 VAL 34 H 0.23 0.66 0.25 -0.55 8.24 8.83 2dmoA11 VAL 34 HA 0.06 0.12 0.60 -0.75 4.13 4.15 2dmoA11 VAL 34 HB 0.03 -0.05 0.18 -0.04 2.12 2.24 2dmoA11 VAL 34 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 2dmoA11 VAL 34 HG23 -0.27 0.01 -0.07 -0.04 0.95 0.58 2dmoA11 LEU 35 H 0.07 0.44 0.31 -0.55 8.37 8.64 2dmoA11 LEU 35 HA 0.06 0.22 0.54 -0.75 4.35 4.41 2dmoA11 LEU 35 HB2 0.05 -0.15 0.10 -0.04 1.64 1.60 2dmoA11 LEU 35 HB3 0.05 0.01 -0.03 -0.04 1.64 1.62 2dmoA11 LEU 35 HG 0.10 0.10 -0.08 -0.04 1.64 1.72 2dmoA11 LEU 35 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 2dmoA11 LEU 35 HD23 0.08 0.05 -0.06 -0.04 0.89 0.91 2dmoA11 LYS 36 H 0.04 0.18 0.21 -0.55 8.42 8.30 2dmoA11 LYS 36 HA 0.02 0.21 0.75 -0.75 4.32 4.55 2dmoA11 LYS 36 HB2 0.03 -0.07 0.01 -0.04 1.87 1.80 2dmoA11 LYS 36 HB3 0.02 0.00 -0.04 -0.04 1.79 1.73 2dmoA11 LYS 36 HG2 0.03 0.14 -0.60 -0.04 1.46 0.99 2dmoA11 LYS 36 HG3 0.02 -0.05 -0.11 -0.04 1.46 1.28 2dmoA11 LYS 36 HD2 0.02 -0.00 0.14 -0.04 1.69 1.81 2dmoA11 LYS 36 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2dmoA11 LYS 36 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2dmoA11 LYS 36 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dmoA11 LYS 37 H 0.02 0.25 0.12 -0.55 8.42 8.25 2dmoA11 LYS 37 HA 0.03 0.03 1.06 -0.75 4.32 4.68 2dmoA11 LYS 37 HB2 -0.01 0.04 -0.04 -0.04 1.87 1.82 2dmoA11 LYS 37 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.69 2dmoA11 LYS 37 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 2dmoA11 LYS 37 HG3 0.00 0.04 0.18 -0.04 1.46 1.64 2dmoA11 LYS 37 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 2dmoA11 LYS 37 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2dmoA11 LYS 37 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2dmoA11 LYS 37 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2dmoA11 GLY 38 H 0.06 0.27 0.18 -0.55 8.43 8.40 2dmoA11 GLY 38 HA2 0.03 0.16 0.70 -0.51 4.01 4.38 2dmoA11 GLY 38 HA3 0.05 -0.02 0.44 -0.51 4.01 3.98 2dmoA11 ASN 39 H 0.08 0.21 0.19 -0.55 8.53 8.46 2dmoA11 ASN 39 HA 0.01 0.19 0.81 -0.75 4.76 5.02 2dmoA11 ASN 39 HB2 0.04 0.03 0.02 -0.04 2.88 2.93 2dmoA11 ASN 39 HB3 0.02 -0.11 0.17 -0.04 2.79 2.82 2dmoA11 ASN 39 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.88 2dmoA11 ASN 39 HD22 0.01 0.06 -0.11 -0.04 7.74 7.67 2dmoA11 ASP 40 H -0.00 0.19 0.15 -0.55 8.40 8.19 2dmoA11 ASP 40 HA -0.04 0.06 0.32 -0.75 4.63 4.22 2dmoA11 ASP 40 HB2 0.12 -0.03 -0.14 -0.04 2.71 2.62 2dmoA11 ASP 40 HB3 0.36 0.19 0.13 -0.04 2.70 3.34 2dmoA11 ASN 41 H -0.12 0.04 -0.25 -0.55 8.53 7.66 2dmoA11 ASN 41 HA -0.23 -0.01 0.21 -0.75 4.76 3.98 2dmoA11 ASN 41 HB2 -0.58 0.22 -0.16 -0.04 2.88 2.32 2dmoA11 ASN 41 HB3 -0.51 -0.12 0.21 -0.04 2.79 2.33 2dmoA11 ASN 41 HD21 -0.29 -0.14 0.03 -0.04 7.03 6.60 2dmoA11 ASN 41 HD22 -0.21 0.07 -0.01 -0.04 7.74 7.54 2dmoA11 TRP 42 H 0.03 0.18 -0.55 -0.55 7.97 7.07 2dmoA11 TRP 42 HA -0.02 0.20 0.83 -0.75 4.62 4.88 2dmoA11 TRP 42 HB2 -0.01 0.16 0.08 -0.04 3.23 3.41 2dmoA11 TRP 42 HB3 -0.00 -0.06 -0.04 -0.04 3.23 3.08 2dmoA11 TRP 42 HD1 -0.01 -0.06 -0.01 -0.04 7.22 7.09 2dmoA11 TRP 42 HE1 -0.00 -0.06 -0.03 -0.04 10.20 10.07 2dmoA11 TRP 42 HE3 0.02 -0.06 -0.18 -0.04 7.59 7.32 2dmoA11 TRP 42 HZ2 0.06 -0.02 -0.05 -0.04 7.44 7.38 2dmoA11 TRP 42 HZ3 0.13 0.02 -0.22 -0.04 7.13 7.02 2dmoA11 TRP 42 HH2 0.30 -0.03 -0.08 -0.04 7.19 7.34 2dmoA11 ALA 43 H 0.22 0.71 0.27 -0.55 8.40 9.06 2dmoA11 ALA 43 HA 0.09 0.06 1.13 -0.75 4.34 4.86 2dmoA11 ALA 43 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 2dmoA11 THR 44 H 0.06 0.72 0.42 -0.55 8.28 8.93 2dmoA11 THR 44 HA 0.07 0.19 0.71 -0.75 4.39 4.60 2dmoA11 THR 44 HB 0.05 -0.18 0.20 -0.04 4.32 4.34 2dmoA11 THR 44 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 2dmoA11 VAL 45 H 0.06 0.42 0.36 -0.55 8.24 8.53 2dmoA11 VAL 45 HA 0.09 0.21 0.89 -0.75 4.13 4.56 2dmoA11 VAL 45 HB 0.05 -0.15 -0.05 -0.04 2.12 1.94 2dmoA11 VAL 45 HG13 0.03 -0.01 -0.43 -0.04 0.97 0.51 2dmoA11 VAL 45 HG23 0.05 0.07 -0.12 -0.04 0.95 0.90 2dmoA11 MET 46 H 0.12 0.07 0.24 -0.55 8.47 8.35 2dmoA11 MET 46 HA 0.12 0.39 0.95 -0.75 4.52 5.23 2dmoA11 MET 46 HB2 0.30 -0.01 0.14 -0.04 2.15 2.54 2dmoA11 MET 46 HB3 0.20 -0.13 -0.01 -0.04 2.03 2.05 2dmoA11 MET 46 HG2 0.11 0.10 -0.12 -0.04 2.63 2.67 2dmoA11 MET 46 HG3 0.14 0.06 -0.22 -0.04 2.56 2.51 2dmoA11 MET 46 HE3 0.08 -0.04 -0.12 -0.04 2.10 1.98 2dmoA11 PHE 47 H 0.16 0.31 0.18 -0.55 8.34 8.43 2dmoA11 PHE 47 HA -0.09 0.12 0.81 -0.75 4.62 4.71 2dmoA11 PHE 47 HB2 -0.03 0.02 -0.25 -0.04 3.15 2.85 2dmoA11 PHE 47 HB3 -0.01 0.05 0.09 -0.04 3.06 3.16 2dmoA11 PHE 47 HD2 -0.07 0.11 0.10 -0.04 7.28 7.38 2dmoA11 PHE 47 HE2 -0.04 0.01 0.06 -0.04 7.38 7.36 2dmoA11 PHE 47 HZ -0.02 -0.02 0.02 -0.04 7.32 7.25 2dmoA11 ASN 48 H -0.20 0.20 0.12 -0.55 8.53 8.11 2dmoA11 ASN 48 HA -0.13 0.04 0.33 -0.75 4.76 4.25 2dmoA11 ASN 48 HB2 -0.29 0.21 -0.20 -0.04 2.88 2.56 2dmoA11 ASN 48 HB3 -0.15 0.02 0.23 -0.04 2.79 2.85 2dmoA11 ASN 48 HD21 -0.15 0.01 0.05 -0.04 7.03 6.91 2dmoA11 ASN 48 HD22 -0.21 0.00 0.02 -0.04 7.74 7.51 2dmoA11 GLY 49 H 0.04 -0.05 -0.32 -0.55 8.43 7.55 2dmoA11 GLY 49 HA2 0.05 -0.01 0.22 -0.51 4.01 3.76 2dmoA11 GLY 49 HA3 0.02 0.17 0.61 -0.51 4.01 4.30 2dmoA11 GLN 50 H 0.07 -0.12 -0.25 -0.55 8.47 7.63 2dmoA11 GLN 50 HA 0.05 0.18 0.98 -0.75 4.36 4.81 2dmoA11 GLN 50 HB2 0.13 0.07 0.14 -0.04 2.15 2.45 2dmoA11 GLN 50 HB3 0.07 0.04 -0.01 -0.04 2.02 2.08 2dmoA11 GLN 50 HG2 0.03 0.05 -0.18 -0.04 2.40 2.27 2dmoA11 GLN 50 HG3 0.03 0.11 -0.23 -0.04 2.39 2.26 2dmoA11 GLN 50 HE21 0.02 0.03 -0.03 -0.04 6.97 6.94 2dmoA11 GLN 50 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.63 2dmoA11 LYS 51 H 0.04 0.17 0.16 -0.55 8.42 8.24 2dmoA11 LYS 51 HA 0.07 0.37 0.95 -0.75 4.32 4.95 2dmoA11 LYS 51 HB2 0.04 -0.04 0.08 -0.04 1.87 1.91 2dmoA11 LYS 51 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 2dmoA11 LYS 51 HG2 0.04 -0.07 0.13 -0.04 1.46 1.51 2dmoA11 LYS 51 HG3 0.05 0.03 0.06 -0.04 1.46 1.56 2dmoA11 LYS 51 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2dmoA11 LYS 51 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 2dmoA11 LYS 51 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 2dmoA11 LYS 51 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 2dmoA11 GLY 52 H 0.05 0.27 0.29 -0.55 8.43 8.50 2dmoA11 GLY 52 HA2 -0.00 0.25 0.47 -0.51 4.01 4.22 2dmoA11 GLY 52 HA3 0.02 0.04 0.18 -0.51 4.01 3.75 2dmoA11 LEU 53 H -0.04 0.34 0.12 -0.55 8.37 8.25 2dmoA11 LEU 53 HA 0.11 0.27 0.56 -0.75 4.35 4.53 2dmoA11 LEU 53 HB2 -0.28 -0.04 -0.05 -0.04 1.64 1.23 2dmoA11 LEU 53 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 2dmoA11 LEU 53 HG -0.20 -0.01 -0.10 -0.04 1.64 1.29 2dmoA11 LEU 53 HD13 0.15 -0.01 -0.40 -0.04 0.93 0.62 2dmoA11 LEU 53 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 2dmoA11 VAL 54 H 0.35 0.43 0.35 -0.55 8.24 8.82 2dmoA11 VAL 54 HA 0.56 0.11 0.62 -0.75 4.13 4.67 2dmoA11 VAL 54 HB 0.15 0.05 -0.08 -0.04 2.12 2.20 2dmoA11 VAL 54 HG13 0.14 0.01 -0.10 -0.04 0.97 0.98 2dmoA11 VAL 54 HG23 0.09 -0.01 -0.19 -0.04 0.95 0.80 2dmoA11 PRO 55 HA -0.42 0.37 0.56 -0.51 4.44 4.44 2dmoA11 PRO 55 HB2 -0.14 -0.13 0.07 -0.04 2.28 2.04 2dmoA11 PRO 55 HB3 -0.55 0.10 0.13 -0.04 2.02 1.65 2dmoA11 PRO 55 HG2 0.17 0.06 0.11 -0.04 2.03 2.33 2dmoA11 PRO 55 HG3 0.06 0.04 0.06 -0.04 2.03 2.14 2dmoA11 PRO 55 HD2 0.25 0.14 0.16 -0.04 3.68 4.20 2dmoA11 PRO 55 HD3 0.33 0.13 0.14 -0.04 3.65 4.21 2dmoA11 CYS 56 H -0.16 0.21 0.10 -0.55 8.50 8.10 2dmoA11 CYS 56 HA -0.07 0.13 0.26 -0.75 4.58 4.13 2dmoA11 CYS 56 HB2 -0.07 -0.00 -0.02 -0.04 2.97 2.84 2dmoA11 CYS 56 HB3 -0.11 -0.05 -0.03 -0.04 2.97 2.73 2dmoA11 ASN 57 H -0.24 0.02 -0.26 -0.55 8.53 7.50 2dmoA11 ASN 57 HA -0.18 0.11 0.39 -0.75 4.76 4.33 2dmoA11 ASN 57 HB2 -0.29 -0.04 0.06 -0.04 2.88 2.57 2dmoA11 ASN 57 HB3 -0.51 -0.02 -0.00 -0.04 2.79 2.22 2dmoA11 ASN 57 HD21 -0.57 -0.02 -0.06 -0.04 7.03 6.34 2dmoA11 ASN 57 HD22 -0.41 0.01 -0.05 -0.04 7.74 7.26 2dmoA11 TYR 58 H -0.13 0.17 -0.55 -0.55 8.29 7.23 2dmoA11 TYR 58 HA -0.09 0.17 0.67 -0.75 4.56 4.55 2dmoA11 TYR 58 HB2 -0.08 0.03 0.09 -0.04 3.06 3.06 2dmoA11 TYR 58 HB3 -0.05 0.05 0.23 -0.04 2.98 3.17 2dmoA11 TYR 58 HD2 -0.16 0.01 -0.03 -0.04 7.15 6.93 2dmoA11 TYR 58 HE2 -0.16 -0.01 -0.06 -0.04 6.85 6.58 2dmoA11 LEU 59 H -0.01 0.36 -0.68 -0.55 8.37 7.50 2dmoA11 LEU 59 HA 0.06 0.20 0.87 -0.75 4.35 4.73 2dmoA11 LEU 59 HB2 -0.02 0.16 0.02 -0.04 1.64 1.76 2dmoA11 LEU 59 HB3 0.06 -0.08 -0.13 -0.04 1.64 1.44 2dmoA11 LEU 59 HG 0.02 0.17 -0.41 -0.04 1.64 1.38 2dmoA11 LEU 59 HD13 -0.06 -0.03 -0.29 -0.04 0.93 0.50 2dmoA11 LEU 59 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 2dmoA11 GLU 60 H 0.11 0.34 0.16 -0.55 8.60 8.66 2dmoA11 GLU 60 HA 0.07 0.24 0.97 -0.75 4.29 4.82 2dmoA11 GLU 60 HB2 0.02 0.02 -0.09 -0.04 2.09 2.00 2dmoA11 GLU 60 HB3 0.02 -0.03 0.09 -0.04 1.99 2.04 2dmoA11 GLU 60 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.18 2dmoA11 GLU 60 HG3 -0.01 0.16 -0.15 -0.04 2.34 2.30 2dmoA11 PRO 61 HA -0.80 0.01 0.52 -0.51 4.44 3.65 2dmoA11 PRO 61 HB2 -0.11 0.14 0.07 -0.04 2.28 2.34 2dmoA11 PRO 61 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.97 2dmoA11 PRO 61 HG2 -0.03 0.07 0.17 -0.04 2.03 2.20 2dmoA11 PRO 61 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2dmoA11 PRO 61 HD2 0.01 0.07 0.25 -0.04 3.68 3.98 2dmoA11 PRO 61 HD3 0.08 0.18 0.17 -0.04 3.65 4.04 2dmoA11 VAL 62 H -0.31 0.49 0.49 -0.55 8.24 8.36 2dmoA11 VAL 62 HA -0.05 0.14 0.62 -0.75 4.13 4.09 2dmoA11 VAL 62 HB -0.03 0.10 0.04 -0.04 2.12 2.18 2dmoA11 VAL 62 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.90 2dmoA11 VAL 62 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 2dmoA11 SER 63 H -0.13 0.07 0.10 -0.55 8.46 7.95 2dmoA11 SER 63 HA -0.02 0.06 0.46 -0.75 4.49 4.24 2dmoA11 SER 63 HB2 -0.01 0.02 0.04 -0.04 3.95 3.95 2dmoA11 SER 63 HB3 -0.02 -0.07 0.17 -0.04 3.93 3.97 2dmoA11 GLY 64 H -0.06 0.08 -0.21 -0.55 8.43 7.70 2dmoA11 GLY 64 HA2 -0.02 0.15 0.55 -0.51 4.01 4.18 2dmoA11 GLY 64 HA3 -0.02 0.00 0.21 -0.51 4.01 3.70 2dmoA11 PRO 65 HA -0.01 0.08 0.43 -0.51 4.44 4.43 2dmoA11 PRO 65 HB2 -0.00 0.08 -0.10 -0.04 2.28 2.21 2dmoA11 PRO 65 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2dmoA11 PRO 65 HG2 -0.00 0.02 -0.11 -0.04 2.03 1.90 2dmoA11 PRO 65 HG3 -0.00 0.02 0.01 -0.04 2.03 2.02 2dmoA11 PRO 65 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 2dmoA11 PRO 65 HD3 -0.01 0.15 0.13 -0.04 3.65 3.88 2dmoA11 SER 66 H -0.01 0.10 0.18 -0.55 8.46 8.18 2dmoA11 SER 66 HA 0.00 0.11 0.47 -0.75 4.49 4.31 2dmoA11 SER 66 HB2 -0.00 0.05 0.18 -0.04 3.95 4.14 2dmoA11 SER 66 HB3 -0.00 -0.08 0.19 -0.04 3.93 3.99 2dmoA11 SER 67 H -0.00 0.09 0.06 -0.55 8.46 8.06 2dmoA11 SER 67 HA -0.00 0.23 0.88 -0.75 4.49 4.84 2dmoA11 SER 67 HB2 -0.01 0.04 -0.08 -0.04 3.95 3.86 2dmoA11 SER 67 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 2dmoA11 GLY 68 H -0.00 0.25 0.02 -0.55 8.43 8.15 2dmoA11 GLY 68 HA2 -0.00 0.18 0.46 -0.51 4.01 4.14 2dmoA11 GLY 68 HA3 -0.00 0.09 0.10 -0.51 4.01 3.69