============================================================================= 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 5.578 4.953 -1.554 -99.200 -91.000 PHE 14 1.000 14.716 -7.152 -2.075 -99.200 -91.000 PHE 16 1.000 5.456 -7.902 0.633 -99.200 -91.000 PHE 33 1.000 -2.471 6.441 -7.391 -99.200 -91.000 TRP 42 1.040 1.967 -4.682 8.487 -99.200 -91.000 TRP6 42 1.020 2.133 -5.686 6.359 -99.200 -91.000 PHE 47 1.000 -3.092 -1.792 -8.521 -99.200 -91.000 TYR 58 0.840 10.786 -6.630 1.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA16 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 2dmoA16 GLY 1 HA3 0.01 -0.03 0.14 -0.51 4.01 3.62 2dmoA16 SER 2 H 0.01 0.24 0.06 -0.55 8.46 8.22 2dmoA16 SER 2 HA 0.00 0.12 0.87 -0.75 4.49 4.74 2dmoA16 SER 2 HB2 0.01 0.00 -0.02 -0.04 3.95 3.90 2dmoA16 SER 2 HB3 0.00 0.04 -0.05 -0.04 3.93 3.88 2dmoA16 SER 3 H -0.00 0.15 0.10 -0.55 8.46 8.17 2dmoA16 SER 3 HA -0.00 0.11 0.83 -0.75 4.49 4.67 2dmoA16 SER 3 HB2 -0.00 0.03 0.03 -0.04 3.95 3.96 2dmoA16 SER 3 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 2dmoA16 GLY 4 H -0.02 0.11 0.13 -0.55 8.43 8.10 2dmoA16 GLY 4 HA2 -0.06 -0.06 0.34 -0.51 4.01 3.71 2dmoA16 GLY 4 HA3 -0.04 0.20 0.66 -0.51 4.01 4.31 2dmoA16 SER 5 H -0.13 0.04 0.06 -0.55 8.46 7.87 2dmoA16 SER 5 HA -0.05 0.30 0.81 -0.75 4.49 4.79 2dmoA16 SER 5 HB2 -0.49 -0.13 0.16 -0.04 3.95 3.45 2dmoA16 SER 5 HB3 -0.17 0.01 -0.00 -0.04 3.93 3.73 2dmoA16 SER 6 H -0.30 0.06 0.15 -0.55 8.46 7.81 2dmoA16 SER 6 HA -0.12 0.02 0.35 -0.75 4.49 3.99 2dmoA16 SER 6 HB2 -0.04 0.00 0.16 -0.04 3.95 4.03 2dmoA16 SER 6 HB3 -0.07 -0.11 -0.10 -0.04 3.93 3.60 2dmoA16 GLY 7 H -0.02 -0.14 -0.35 -0.55 8.43 7.38 2dmoA16 GLY 7 HA2 0.08 0.28 0.78 -0.51 4.01 4.64 2dmoA16 GLY 7 HA3 0.14 0.05 -0.08 -0.51 4.01 3.61 2dmoA16 GLU 8 H 0.13 0.54 0.24 -0.55 8.60 8.96 2dmoA16 GLU 8 HA 0.12 0.08 0.58 -0.75 4.29 4.32 2dmoA16 GLU 8 HB2 0.20 -0.02 0.17 -0.04 2.09 2.39 2dmoA16 GLU 8 HB3 0.21 0.04 -0.05 -0.04 1.99 2.15 2dmoA16 GLU 8 HG2 0.11 -0.01 -0.01 -0.04 2.34 2.39 2dmoA16 GLU 8 HG3 0.08 0.02 -0.02 -0.04 2.34 2.38 2dmoA16 ALA 9 H 0.08 0.18 0.22 -0.55 8.40 8.34 2dmoA16 ALA 9 HA -0.20 0.14 0.41 -0.75 4.34 3.94 2dmoA16 ALA 9 HB3 -0.18 0.00 0.11 -0.04 1.41 1.30 2dmoA16 HIS 10 H -0.00 0.65 0.51 -0.55 8.41 9.02 2dmoA16 HIS 10 HA -0.04 0.23 1.14 -0.75 4.63 5.21 2dmoA16 HIS 10 HB2 -0.03 0.03 0.08 -0.04 3.26 3.31 2dmoA16 HIS 10 HB3 -0.01 -0.05 -0.04 -0.04 3.20 3.06 2dmoA16 HIS 10 HD2 -0.01 -0.06 -0.61 -0.04 6.97 6.25 2dmoA16 HIS 10 HE1 0.01 -0.05 -0.13 -0.04 7.75 7.53 2dmoA16 ARG 11 H 0.03 0.49 0.36 -0.55 8.46 8.79 2dmoA16 ARG 11 HA 0.02 0.43 1.15 -0.75 4.34 5.18 2dmoA16 ARG 11 HB2 -0.03 -0.01 -0.02 -0.04 1.90 1.80 2dmoA16 ARG 11 HB3 -0.01 -0.05 0.11 -0.04 1.80 1.81 2dmoA16 ARG 11 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 2dmoA16 ARG 11 HG3 0.03 0.04 -0.00 -0.04 1.67 1.69 2dmoA16 ARG 11 HD2 0.01 0.12 -0.42 -0.04 3.22 2.89 2dmoA16 ARG 11 HD3 -0.02 -0.07 -0.10 -0.04 3.22 2.99 2dmoA16 VAL 12 H 0.07 0.27 0.24 -0.55 8.24 8.27 2dmoA16 VAL 12 HA 0.11 0.19 0.58 -0.75 4.13 4.26 2dmoA16 VAL 12 HB 0.12 -0.30 0.26 -0.04 2.12 2.16 2dmoA16 VAL 12 HG13 0.24 0.04 0.05 -0.04 0.97 1.26 2dmoA16 VAL 12 HG23 0.16 0.03 0.04 -0.04 0.95 1.14 2dmoA16 LEU 13 H 0.17 0.44 0.34 -0.55 8.37 8.77 2dmoA16 LEU 13 HA 0.05 0.14 0.89 -0.75 4.35 4.68 2dmoA16 LEU 13 HB2 0.09 0.03 -0.08 -0.04 1.64 1.64 2dmoA16 LEU 13 HB3 0.02 -0.08 0.07 -0.04 1.64 1.61 2dmoA16 LEU 13 HG 0.06 0.15 -0.40 -0.04 1.64 1.41 2dmoA16 LEU 13 HD13 0.03 -0.01 -0.32 -0.04 0.93 0.58 2dmoA16 LEU 13 HD23 -0.00 0.04 -0.12 -0.04 0.89 0.77 2dmoA16 PHE 14 H -0.10 0.20 0.13 -0.55 8.34 8.02 2dmoA16 PHE 14 HA 0.01 0.04 0.31 -0.75 4.62 4.22 2dmoA16 PHE 14 HB2 -0.18 0.13 -0.36 -0.04 3.15 2.70 2dmoA16 PHE 14 HB3 0.18 0.02 0.17 -0.04 3.06 3.39 2dmoA16 PHE 14 HD2 -0.20 -0.00 -0.06 -0.04 7.28 6.98 2dmoA16 PHE 14 HE2 -0.12 0.02 -0.01 -0.04 7.38 7.23 2dmoA16 PHE 14 HZ -0.09 0.00 -0.01 -0.04 7.32 7.18 2dmoA16 GLY 15 H 0.12 -0.02 -0.54 -0.55 8.43 7.45 2dmoA16 GLY 15 HA2 0.12 -0.03 0.15 -0.51 4.01 3.75 2dmoA16 GLY 15 HA3 0.11 0.04 0.29 -0.51 4.01 3.94 2dmoA16 PHE 16 H 0.35 0.10 -0.21 -0.55 8.34 8.03 2dmoA16 PHE 16 HA 0.14 0.08 0.51 -0.75 4.62 4.59 2dmoA16 PHE 16 HB2 0.31 0.17 0.12 -0.04 3.15 3.72 2dmoA16 PHE 16 HB3 0.15 -0.04 0.13 -0.04 3.06 3.26 2dmoA16 PHE 16 HD2 0.03 0.04 -0.09 -0.04 7.28 7.21 2dmoA16 PHE 16 HE2 -0.10 -0.02 -0.04 -0.04 7.38 7.18 2dmoA16 PHE 16 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.25 2dmoA16 VAL 17 H -0.30 0.19 0.12 -0.55 8.24 7.70 2dmoA16 VAL 17 HA 0.00 0.25 0.81 -0.75 4.13 4.44 2dmoA16 VAL 17 HB -0.10 -0.04 0.20 -0.04 2.12 2.13 2dmoA16 VAL 17 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2dmoA16 VAL 17 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 2dmoA16 PRO 18 HA -0.02 0.01 0.34 -0.51 4.44 4.25 2dmoA16 PRO 18 HB2 0.14 -0.06 -0.14 -0.04 2.28 2.18 2dmoA16 PRO 18 HB3 0.41 0.00 0.00 -0.04 2.02 2.39 2dmoA16 PRO 18 HG2 0.11 0.03 0.05 -0.04 2.03 2.18 2dmoA16 PRO 18 HG3 0.27 0.07 0.01 -0.04 2.03 2.33 2dmoA16 PRO 18 HD2 0.10 0.10 0.19 -0.04 3.68 4.03 2dmoA16 PRO 18 HD3 0.34 0.18 -0.30 -0.04 3.65 3.82 2dmoA16 GLU 19 H -0.05 0.25 0.18 -0.55 8.60 8.42 2dmoA16 GLU 19 HA -0.02 0.18 0.87 -0.75 4.29 4.57 2dmoA16 GLU 19 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 2dmoA16 GLU 19 HB3 -0.04 0.03 -0.05 -0.04 1.99 1.89 2dmoA16 GLU 19 HG2 -0.07 0.18 0.12 -0.04 2.34 2.54 2dmoA16 GLU 19 HG3 -0.05 -0.06 0.25 -0.04 2.34 2.44 2dmoA16 THR 20 H -0.02 0.42 -0.02 -0.55 8.28 8.11 2dmoA16 THR 20 HA -0.03 0.11 0.44 -0.75 4.39 4.16 2dmoA16 THR 20 HB -0.07 -0.25 0.06 -0.04 4.32 4.02 2dmoA16 THR 20 HG23 -0.04 0.03 0.12 -0.04 1.22 1.30 2dmoA16 LYS 21 H -0.05 0.10 0.16 -0.55 8.42 8.08 2dmoA16 LYS 21 HA -0.03 0.19 0.58 -0.75 4.32 4.30 2dmoA16 LYS 21 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 2dmoA16 LYS 21 HB3 -0.03 -0.02 0.13 -0.04 1.79 1.82 2dmoA16 LYS 21 HG2 -0.06 -0.12 0.13 -0.04 1.46 1.37 2dmoA16 LYS 21 HG3 -0.06 0.09 -0.20 -0.04 1.46 1.24 2dmoA16 LYS 21 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 2dmoA16 LYS 21 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 2dmoA16 LYS 21 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 2dmoA16 LYS 21 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 2dmoA16 GLU 22 H -0.09 -0.08 -0.01 -0.55 8.60 7.87 2dmoA16 GLU 22 HA -0.09 0.15 0.54 -0.75 4.29 4.13 2dmoA16 GLU 22 HB2 -0.17 -0.06 0.13 -0.04 2.09 1.94 2dmoA16 GLU 22 HB3 -0.29 -0.00 -0.03 -0.04 1.99 1.62 2dmoA16 GLU 22 HG2 -0.21 -0.01 -0.00 -0.04 2.34 2.08 2dmoA16 GLU 22 HG3 -0.17 0.01 0.01 -0.04 2.34 2.16 2dmoA16 GLU 23 H -0.13 -0.10 -0.15 -0.55 8.60 7.67 2dmoA16 GLU 23 HA -0.06 -0.04 0.49 -0.75 4.29 3.93 2dmoA16 GLU 23 HB2 -0.01 -0.12 -0.18 -0.04 2.09 1.73 2dmoA16 GLU 23 HB3 0.09 0.10 -0.02 -0.04 1.99 2.12 2dmoA16 GLU 23 HG2 0.20 0.03 -0.10 -0.04 2.34 2.43 2dmoA16 GLU 23 HG3 -0.28 -0.05 -0.13 -0.04 2.34 1.84 2dmoA16 LEU 24 H 0.08 0.27 -0.00 -0.55 8.37 8.17 2dmoA16 LEU 24 HA 0.02 0.21 0.90 -0.75 4.35 4.72 2dmoA16 LEU 24 HB2 0.06 0.07 -0.37 -0.04 1.64 1.36 2dmoA16 LEU 24 HB3 0.10 -0.04 -0.09 -0.04 1.64 1.57 2dmoA16 LEU 24 HG 0.10 0.14 -0.39 -0.04 1.64 1.45 2dmoA16 LEU 24 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 2dmoA16 LEU 24 HD23 0.20 -0.02 -0.30 -0.04 0.89 0.72 2dmoA16 GLN 25 H -0.00 0.12 0.10 -0.55 8.47 8.14 2dmoA16 GLN 25 HA 0.01 0.22 0.43 -0.75 4.36 4.27 2dmoA16 GLN 25 HB2 -0.03 -0.01 0.15 -0.04 2.15 2.22 2dmoA16 GLN 25 HB3 -0.06 -0.04 0.06 -0.04 2.02 1.93 2dmoA16 GLN 25 HG2 -0.05 0.04 -0.13 -0.04 2.40 2.22 2dmoA16 GLN 25 HG3 -0.03 0.02 0.01 -0.04 2.39 2.36 2dmoA16 GLN 25 HE21 -0.03 0.01 0.01 -0.04 6.97 6.93 2dmoA16 GLN 25 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2dmoA16 VAL 26 H 0.02 0.19 0.23 -0.55 8.24 8.12 2dmoA16 VAL 26 HA -0.17 0.11 0.64 -0.75 4.13 3.96 2dmoA16 VAL 26 HB 0.19 -0.12 0.13 -0.04 2.12 2.28 2dmoA16 VAL 26 HG13 0.22 0.09 -0.16 -0.04 0.97 1.08 2dmoA16 VAL 26 HG23 0.17 0.02 -0.03 -0.04 0.95 1.06 2dmoA16 MET 27 H 0.09 0.11 0.14 -0.55 8.47 8.27 2dmoA16 MET 27 HA 0.03 0.25 0.91 -0.75 4.52 4.96 2dmoA16 MET 27 HB2 0.06 -0.07 0.02 -0.04 2.15 2.13 2dmoA16 MET 27 HB3 0.05 0.10 -0.07 -0.04 2.03 2.07 2dmoA16 MET 27 HG2 0.01 0.05 0.01 -0.04 2.63 2.65 2dmoA16 MET 27 HG3 -0.03 -0.03 -0.20 -0.04 2.56 2.26 2dmoA16 MET 27 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2dmoA16 PRO 28 HA 0.09 -0.00 0.41 -0.51 4.44 4.43 2dmoA16 PRO 28 HB2 0.04 0.04 0.02 -0.04 2.28 2.35 2dmoA16 PRO 28 HB3 0.06 0.00 0.04 -0.04 2.02 2.08 2dmoA16 PRO 28 HG2 0.03 0.04 0.13 -0.04 2.03 2.19 2dmoA16 PRO 28 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2dmoA16 PRO 28 HD2 0.03 0.09 0.18 -0.04 3.68 3.93 2dmoA16 PRO 28 HD3 0.04 0.19 0.14 -0.04 3.65 3.98 2dmoA16 GLY 29 H 0.08 0.14 0.29 -0.55 8.43 8.38 2dmoA16 GLY 29 HA2 0.03 0.10 0.40 -0.51 4.01 4.03 2dmoA16 GLY 29 HA3 0.03 0.13 0.73 -0.51 4.01 4.39 2dmoA16 ASN 30 H 0.09 0.16 0.09 -0.55 8.53 8.32 2dmoA16 ASN 30 HA 0.07 0.16 0.66 -0.75 4.76 4.90 2dmoA16 ASN 30 HB2 0.20 0.17 0.16 -0.04 2.88 3.37 2dmoA16 ASN 30 HB3 0.31 0.03 0.12 -0.04 2.79 3.21 2dmoA16 ASN 30 HD21 0.09 -0.03 -0.64 -0.04 7.03 6.40 2dmoA16 ASN 30 HD22 0.09 0.01 -0.17 -0.04 7.74 7.63 2dmoA16 ILE 31 H -0.06 0.13 0.21 -0.55 8.25 7.98 2dmoA16 ILE 31 HA -0.12 0.47 1.11 -0.75 4.18 4.89 2dmoA16 ILE 31 HB -0.28 -0.07 0.10 -0.04 1.89 1.61 2dmoA16 ILE 31 HG12 -0.07 -0.06 -0.20 -0.04 1.49 1.12 2dmoA16 ILE 31 HG13 -0.10 -0.02 -0.06 -0.04 1.21 0.99 2dmoA16 ILE 31 HG23 -0.37 -0.01 -0.06 -0.04 0.93 0.45 2dmoA16 ILE 31 HD13 -0.07 0.08 -0.17 -0.04 0.88 0.67 2dmoA16 VAL 32 H -0.19 0.58 0.36 -0.55 8.24 8.44 2dmoA16 VAL 32 HA -0.45 0.21 0.97 -0.75 4.13 4.10 2dmoA16 VAL 32 HB 0.02 -0.05 -0.05 -0.04 2.12 1.99 2dmoA16 VAL 32 HG13 0.10 0.06 -0.28 -0.04 0.97 0.81 2dmoA16 VAL 32 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 2dmoA16 PHE 33 H -0.07 0.36 0.22 -0.55 8.34 8.29 2dmoA16 PHE 33 HA 0.02 0.18 0.22 -0.75 4.62 4.28 2dmoA16 PHE 33 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.18 2dmoA16 PHE 33 HB3 0.00 -0.10 -0.15 -0.04 3.06 2.78 2dmoA16 PHE 33 HD2 -0.05 0.16 -0.02 -0.04 7.28 7.34 2dmoA16 PHE 33 HE2 -0.07 0.02 0.01 -0.04 7.38 7.30 2dmoA16 PHE 33 HZ -0.06 0.02 -0.01 -0.04 7.32 7.24 2dmoA16 VAL 34 H 0.16 0.69 0.10 -0.55 8.24 8.64 2dmoA16 VAL 34 HA 0.06 0.20 0.75 -0.75 4.13 4.39 2dmoA16 VAL 34 HB 0.08 -0.12 0.16 -0.04 2.12 2.20 2dmoA16 VAL 34 HG13 -0.02 0.02 -0.27 -0.04 0.97 0.65 2dmoA16 VAL 34 HG23 -0.17 0.04 -0.06 -0.04 0.95 0.71 2dmoA16 LEU 35 H 0.06 0.58 0.17 -0.55 8.37 8.63 2dmoA16 LEU 35 HA 0.05 0.16 0.66 -0.75 4.35 4.47 2dmoA16 LEU 35 HB2 0.04 -0.15 0.10 -0.04 1.64 1.59 2dmoA16 LEU 35 HB3 0.03 0.03 -0.02 -0.04 1.64 1.63 2dmoA16 LEU 35 HG 0.07 0.02 -0.20 -0.04 1.64 1.50 2dmoA16 LEU 35 HD13 0.04 0.04 -0.09 -0.04 0.93 0.88 2dmoA16 LEU 35 HD23 0.04 0.01 -0.12 -0.04 0.89 0.77 2dmoA16 LYS 36 H 0.03 0.13 0.20 -0.55 8.42 8.23 2dmoA16 LYS 36 HA 0.02 0.23 0.91 -0.75 4.32 4.73 2dmoA16 LYS 36 HB2 0.02 0.08 -0.08 -0.04 1.87 1.85 2dmoA16 LYS 36 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 2dmoA16 LYS 36 HG2 0.03 -0.05 -0.27 -0.04 1.46 1.13 2dmoA16 LYS 36 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 2dmoA16 LYS 36 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 2dmoA16 LYS 36 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.60 2dmoA16 LYS 36 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 2dmoA16 LYS 36 HE3 0.02 0.06 -0.03 -0.04 2.99 3.01 2dmoA16 LYS 37 H 0.02 0.21 0.14 -0.55 8.42 8.24 2dmoA16 LYS 37 HA 0.01 0.02 0.91 -0.75 4.32 4.50 2dmoA16 LYS 37 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 2dmoA16 LYS 37 HB3 0.00 0.11 -0.01 -0.04 1.79 1.85 2dmoA16 LYS 37 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 2dmoA16 LYS 37 HG3 -0.00 0.00 -0.14 -0.04 1.46 1.28 2dmoA16 LYS 37 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2dmoA16 LYS 37 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2dmoA16 LYS 37 HE2 -0.05 0.01 -0.08 -0.04 2.99 2.83 2dmoA16 LYS 37 HE3 0.04 0.01 -0.06 -0.04 2.99 2.93 2dmoA16 GLY 38 H 0.05 0.12 0.11 -0.55 8.43 8.17 2dmoA16 GLY 38 HA2 0.05 0.13 0.57 -0.51 4.01 4.25 2dmoA16 GLY 38 HA3 0.09 0.17 0.44 -0.51 4.01 4.20 2dmoA16 ASN 39 H 0.06 0.06 0.19 -0.55 8.53 8.29 2dmoA16 ASN 39 HA 0.01 0.28 0.94 -0.75 4.76 5.23 2dmoA16 ASN 39 HB2 0.03 -0.02 0.10 -0.04 2.88 2.95 2dmoA16 ASN 39 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 2dmoA16 ASN 39 HD21 0.01 -0.02 0.07 -0.04 7.03 7.04 2dmoA16 ASN 39 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 2dmoA16 ASP 40 H 0.09 -0.01 0.10 -0.55 8.40 8.03 2dmoA16 ASP 40 HA 0.01 0.23 0.67 -0.75 4.63 4.79 2dmoA16 ASP 40 HB2 0.26 -0.01 0.14 -0.04 2.71 3.05 2dmoA16 ASP 40 HB3 0.16 0.07 0.15 -0.04 2.70 3.04 2dmoA16 ASN 41 H -0.07 0.35 -0.76 -0.55 8.53 7.51 2dmoA16 ASN 41 HA -0.19 0.02 0.20 -0.75 4.76 4.04 2dmoA16 ASN 41 HB2 -0.23 0.04 -0.13 -0.04 2.88 2.53 2dmoA16 ASN 41 HB3 -0.55 0.17 0.08 -0.04 2.79 2.45 2dmoA16 ASN 41 HD21 -0.25 0.08 0.01 -0.04 7.03 6.83 2dmoA16 ASN 41 HD22 -0.24 -0.06 0.05 -0.04 7.74 7.45 2dmoA16 TRP 42 H 0.05 -0.01 -0.48 -0.55 7.97 6.97 2dmoA16 TRP 42 HA -0.04 0.31 0.78 -0.75 4.62 4.92 2dmoA16 TRP 42 HB2 -0.02 -0.14 -0.07 -0.04 3.23 2.97 2dmoA16 TRP 42 HB3 -0.01 -0.01 -0.08 -0.04 3.23 3.09 2dmoA16 TRP 42 HD1 -0.01 -0.06 -0.06 -0.04 7.22 7.04 2dmoA16 TRP 42 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.08 2dmoA16 TRP 42 HE3 -0.02 -0.03 -0.17 -0.04 7.59 7.32 2dmoA16 TRP 42 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.36 2dmoA16 TRP 42 HZ3 0.05 0.02 -0.27 -0.04 7.13 6.89 2dmoA16 TRP 42 HH2 0.15 -0.01 -0.09 -0.04 7.19 7.21 2dmoA16 ALA 43 H 0.18 0.82 0.24 -0.55 8.40 9.10 2dmoA16 ALA 43 HA 0.07 0.02 1.08 -0.75 4.34 4.76 2dmoA16 ALA 43 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 2dmoA16 THR 44 H 0.05 0.74 0.38 -0.55 8.28 8.90 2dmoA16 THR 44 HA 0.06 0.21 0.70 -0.75 4.39 4.61 2dmoA16 THR 44 HB 0.04 -0.27 0.25 -0.04 4.32 4.30 2dmoA16 THR 44 HG23 0.04 0.04 -0.03 -0.04 1.22 1.23 2dmoA16 VAL 45 H 0.07 0.44 0.32 -0.55 8.24 8.52 2dmoA16 VAL 45 HA 0.08 0.21 0.92 -0.75 4.13 4.58 2dmoA16 VAL 45 HB 0.08 -0.12 -0.11 -0.04 2.12 1.93 2dmoA16 VAL 45 HG13 0.04 -0.01 -0.48 -0.04 0.97 0.47 2dmoA16 VAL 45 HG23 0.12 0.04 -0.20 -0.04 0.95 0.87 2dmoA16 MET 46 H 0.12 0.20 0.17 -0.55 8.47 8.41 2dmoA16 MET 46 HA 0.13 0.38 0.83 -0.75 4.52 5.10 2dmoA16 MET 46 HB2 0.18 -0.06 0.10 -0.04 2.15 2.33 2dmoA16 MET 46 HB3 0.13 -0.16 0.05 -0.04 2.03 2.00 2dmoA16 MET 46 HG2 0.08 0.34 0.16 -0.04 2.63 3.16 2dmoA16 MET 46 HG3 0.08 -0.06 -0.25 -0.04 2.56 2.29 2dmoA16 MET 46 HE3 0.05 -0.02 -0.03 -0.04 2.10 2.05 2dmoA16 PHE 47 H 0.21 0.21 0.02 -0.55 8.34 8.22 2dmoA16 PHE 47 HA 0.12 0.09 0.79 -0.75 4.62 4.86 2dmoA16 PHE 47 HB2 0.06 0.00 -0.29 -0.04 3.15 2.88 2dmoA16 PHE 47 HB3 0.05 0.06 0.07 -0.04 3.06 3.20 2dmoA16 PHE 47 HD2 0.05 -0.00 -0.15 -0.04 7.28 7.14 2dmoA16 PHE 47 HE2 0.03 -0.07 0.02 -0.04 7.38 7.31 2dmoA16 PHE 47 HZ 0.02 -0.06 0.06 -0.04 7.32 7.29 2dmoA16 ASN 48 H 0.23 0.15 0.11 -0.55 8.53 8.47 2dmoA16 ASN 48 HA 0.15 0.01 0.34 -0.75 4.76 4.52 2dmoA16 ASN 48 HB2 0.31 -0.04 -0.16 -0.04 2.88 2.95 2dmoA16 ASN 48 HB3 0.15 0.22 0.21 -0.04 2.79 3.33 2dmoA16 ASN 48 HD21 0.06 0.03 0.03 -0.04 7.03 7.11 2dmoA16 ASN 48 HD22 0.06 -0.02 0.04 -0.04 7.74 7.77 2dmoA16 GLY 49 H 0.11 -0.03 -0.09 -0.55 8.43 7.87 2dmoA16 GLY 49 HA2 0.05 0.04 0.30 -0.51 4.01 3.89 2dmoA16 GLY 49 HA3 0.05 0.11 0.51 -0.51 4.01 4.17 2dmoA16 GLN 50 H 0.12 -0.22 -0.16 -0.55 8.47 7.66 2dmoA16 GLN 50 HA 0.05 0.26 0.90 -0.75 4.36 4.82 2dmoA16 GLN 50 HB2 0.13 -0.06 0.01 -0.04 2.15 2.19 2dmoA16 GLN 50 HB3 0.06 -0.01 0.11 -0.04 2.02 2.13 2dmoA16 GLN 50 HG2 0.08 0.06 -0.53 -0.04 2.40 1.97 2dmoA16 GLN 50 HG3 0.05 -0.01 -0.02 -0.04 2.39 2.37 2dmoA16 GLN 50 HE21 0.02 -0.00 0.06 -0.04 6.97 7.01 2dmoA16 GLN 50 HE22 0.01 -0.02 0.07 -0.04 7.69 7.71 2dmoA16 LYS 51 H 0.04 0.28 0.18 -0.55 8.42 8.37 2dmoA16 LYS 51 HA 0.06 0.36 0.93 -0.75 4.32 4.92 2dmoA16 LYS 51 HB2 0.03 -0.02 -0.19 -0.04 1.87 1.65 2dmoA16 LYS 51 HB3 0.02 0.01 0.03 -0.04 1.79 1.80 2dmoA16 LYS 51 HG2 0.03 -0.07 0.02 -0.04 1.46 1.40 2dmoA16 LYS 51 HG3 0.04 0.09 0.10 -0.04 1.46 1.65 2dmoA16 LYS 51 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2dmoA16 LYS 51 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 2dmoA16 LYS 51 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 2dmoA16 LYS 51 HE3 0.02 0.01 -0.09 -0.04 2.99 2.88 2dmoA16 GLY 52 H 0.05 0.28 0.22 -0.55 8.43 8.44 2dmoA16 GLY 52 HA2 -0.01 0.36 0.55 -0.51 4.01 4.41 2dmoA16 GLY 52 HA3 0.03 0.01 0.12 -0.51 4.01 3.67 2dmoA16 LEU 53 H -0.07 0.29 -0.03 -0.55 8.37 8.01 2dmoA16 LEU 53 HA 0.09 0.26 0.51 -0.75 4.35 4.45 2dmoA16 LEU 53 HB2 -0.41 -0.07 -0.09 -0.04 1.64 1.04 2dmoA16 LEU 53 HB3 -0.12 -0.01 -0.09 -0.04 1.64 1.37 2dmoA16 LEU 53 HG -0.30 -0.02 -0.11 -0.04 1.64 1.17 2dmoA16 LEU 53 HD13 0.11 -0.03 -0.37 -0.04 0.93 0.60 2dmoA16 LEU 53 HD23 -0.10 -0.01 -0.15 -0.04 0.89 0.60 2dmoA16 VAL 54 H 0.38 0.32 0.29 -0.55 8.24 8.68 2dmoA16 VAL 54 HA 0.50 0.11 0.60 -0.75 4.13 4.58 2dmoA16 VAL 54 HB 0.06 0.07 -0.07 -0.04 2.12 2.14 2dmoA16 VAL 54 HG13 0.19 0.02 -0.15 -0.04 0.97 0.99 2dmoA16 VAL 54 HG23 0.07 -0.02 -0.21 -0.04 0.95 0.75 2dmoA16 PRO 55 HA -0.63 0.25 0.52 -0.51 4.44 4.06 2dmoA16 PRO 55 HB2 -0.51 -0.24 0.01 -0.04 2.28 1.50 2dmoA16 PRO 55 HB3 -0.85 0.10 0.11 -0.04 2.02 1.34 2dmoA16 PRO 55 HG2 -0.66 0.07 0.03 -0.04 2.03 1.43 2dmoA16 PRO 55 HG3 -2.61 0.08 0.05 -0.04 2.03 -0.49 2dmoA16 PRO 55 HD2 -0.16 0.16 0.15 -0.04 3.68 3.80 2dmoA16 PRO 55 HD3 -0.11 0.13 0.12 -0.04 3.65 3.76 2dmoA16 CYS 56 H -0.28 0.20 0.11 -0.55 8.50 7.98 2dmoA16 CYS 56 HA -0.13 0.19 0.46 -0.75 4.58 4.35 2dmoA16 CYS 56 HB2 -0.11 -0.07 -0.05 -0.04 2.97 2.70 2dmoA16 CYS 56 HB3 -0.11 -0.00 -0.03 -0.04 2.97 2.79 2dmoA16 ASN 57 H -0.16 0.00 -0.05 -0.55 8.53 7.78 2dmoA16 ASN 57 HA -0.03 0.20 0.57 -0.75 4.76 4.75 2dmoA16 ASN 57 HB2 -0.07 -0.03 0.08 -0.04 2.88 2.82 2dmoA16 ASN 57 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 2dmoA16 ASN 57 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.98 2dmoA16 ASN 57 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 2dmoA16 TYR 58 H -0.01 -0.04 -0.40 -0.55 8.29 7.30 2dmoA16 TYR 58 HA -0.04 0.18 0.62 -0.75 4.56 4.56 2dmoA16 TYR 58 HB2 -0.50 -0.07 0.05 -0.04 3.06 2.50 2dmoA16 TYR 58 HB3 -0.19 0.02 0.21 -0.04 2.98 2.98 2dmoA16 TYR 58 HD2 0.02 -0.04 -0.17 -0.04 7.15 6.92 2dmoA16 TYR 58 HE2 -0.09 0.03 -0.05 -0.04 6.85 6.70 2dmoA16 LEU 59 H 0.02 0.23 -0.86 -0.55 8.37 7.20 2dmoA16 LEU 59 HA 0.08 0.25 0.86 -0.75 4.35 4.78 2dmoA16 LEU 59 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.53 2dmoA16 LEU 59 HB3 0.12 -0.04 -0.15 -0.04 1.64 1.53 2dmoA16 LEU 59 HG -0.05 0.06 -0.32 -0.04 1.64 1.29 2dmoA16 LEU 59 HD13 -0.13 -0.02 -0.26 -0.04 0.93 0.48 2dmoA16 LEU 59 HD23 0.08 -0.01 -0.21 -0.04 0.89 0.70 2dmoA16 GLU 60 H 0.12 0.35 0.23 -0.55 8.60 8.75 2dmoA16 GLU 60 HA 0.05 0.25 0.96 -0.75 4.29 4.80 2dmoA16 GLU 60 HB2 0.01 -0.00 -0.09 -0.04 2.09 1.97 2dmoA16 GLU 60 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 2dmoA16 GLU 60 HG2 -0.06 0.07 -0.36 -0.04 2.34 1.95 2dmoA16 GLU 60 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 2dmoA16 PRO 61 HA -0.90 0.07 0.43 -0.51 4.44 3.52 2dmoA16 PRO 61 HB2 -0.13 0.02 0.06 -0.04 2.28 2.18 2dmoA16 PRO 61 HB3 -0.14 0.00 0.06 -0.04 2.02 1.90 2dmoA16 PRO 61 HG2 -0.06 0.05 0.18 -0.04 2.03 2.16 2dmoA16 PRO 61 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 2dmoA16 PRO 61 HD2 -0.02 0.10 0.23 -0.04 3.68 3.94 2dmoA16 PRO 61 HD3 0.03 0.18 0.17 -0.04 3.65 4.00 2dmoA16 VAL 62 H -0.35 0.51 0.45 -0.55 8.24 8.31 2dmoA16 VAL 62 HA -0.10 0.12 0.61 -0.75 4.13 4.01 2dmoA16 VAL 62 HB -0.12 0.04 0.13 -0.04 2.12 2.13 2dmoA16 VAL 62 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.79 2dmoA16 VAL 62 HG23 -0.10 0.01 -0.09 -0.04 0.95 0.73 2dmoA16 SER 63 H -0.07 0.53 0.17 -0.55 8.46 8.55 2dmoA16 SER 63 HA -0.03 0.07 0.61 -0.75 4.49 4.39 2dmoA16 SER 63 HB2 -0.04 0.06 -0.18 -0.04 3.95 3.75 2dmoA16 SER 63 HB3 -0.05 0.00 -0.15 -0.04 3.93 3.70 2dmoA16 GLY 64 H -0.02 0.03 0.12 -0.55 8.43 8.02 2dmoA16 GLY 64 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.78 2dmoA16 GLY 64 HA3 -0.02 0.11 0.45 -0.51 4.01 4.04 2dmoA16 PRO 65 HA -0.01 0.02 0.38 -0.51 4.44 4.32 2dmoA16 PRO 65 HB2 -0.01 -0.03 0.12 -0.04 2.28 2.32 2dmoA16 PRO 65 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 2dmoA16 PRO 65 HG2 -0.01 0.08 -0.01 -0.04 2.03 2.05 2dmoA16 PRO 65 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2dmoA16 PRO 65 HD2 -0.01 0.15 0.21 -0.04 3.68 3.99 2dmoA16 PRO 65 HD3 -0.01 0.08 0.17 -0.04 3.65 3.85 2dmoA16 SER 66 H -0.01 0.06 0.13 -0.55 8.46 8.09 2dmoA16 SER 66 HA -0.01 -0.06 0.32 -0.75 4.49 3.98 2dmoA16 SER 66 HB2 -0.01 -0.07 -0.12 -0.04 3.95 3.71 2dmoA16 SER 66 HB3 -0.02 0.25 0.12 -0.04 3.93 4.24 2dmoA16 SER 67 H -0.01 -0.10 -0.08 -0.55 8.46 7.71 2dmoA16 SER 67 HA -0.02 0.30 0.75 -0.75 4.49 4.77 2dmoA16 SER 67 HB2 -0.02 0.02 -0.06 -0.04 3.95 3.84 2dmoA16 SER 67 HB3 -0.02 0.23 -0.14 -0.04 3.93 3.96 2dmoA16 GLY 68 H -0.01 -0.07 -0.01 -0.55 8.43 7.79 2dmoA16 GLY 68 HA2 -0.01 0.32 0.70 -0.51 4.01 4.51 2dmoA16 GLY 68 HA3 -0.01 0.03 0.14 -0.51 4.01 3.66