============================================================================= 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 5.566 5.145 -1.576 -99.200 -91.000 PHE 14 1.000 15.001 -6.660 -1.461 -99.200 -91.000 PHE 16 1.000 5.735 -7.923 0.881 -99.200 -91.000 PHE 33 1.000 -2.535 6.389 -7.292 -99.200 -91.000 TRP 42 1.040 1.901 -4.505 8.662 -99.200 -91.000 TRP6 42 1.020 1.769 -5.580 6.566 -99.200 -91.000 PHE 47 1.000 -3.129 -1.718 -8.554 -99.200 -91.000 TYR 58 0.840 10.925 -6.294 1.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA12 GLY 1 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.57 2dmoA12 GLY 1 HA3 -0.00 -0.01 0.16 -0.51 4.01 3.65 2dmoA12 SER 2 H -0.00 0.06 0.08 -0.55 8.46 8.05 2dmoA12 SER 2 HA 0.00 -0.05 0.43 -0.75 4.49 4.12 2dmoA12 SER 2 HB2 0.00 0.04 -0.04 -0.04 3.95 3.91 2dmoA12 SER 2 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2dmoA12 SER 3 H 0.00 0.00 0.20 -0.55 8.46 8.12 2dmoA12 SER 3 HA -0.00 0.25 0.94 -0.75 4.49 4.93 2dmoA12 SER 3 HB2 -0.01 0.04 0.05 -0.04 3.95 3.99 2dmoA12 SER 3 HB3 -0.01 0.08 0.02 -0.04 3.93 3.99 2dmoA12 GLY 4 H -0.00 0.07 0.19 -0.55 8.43 8.14 2dmoA12 GLY 4 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 2dmoA12 GLY 4 HA3 0.01 0.24 0.85 -0.51 4.01 4.60 2dmoA12 SER 5 H 0.00 0.23 0.15 -0.55 8.46 8.29 2dmoA12 SER 5 HA -0.04 0.13 0.64 -0.75 4.49 4.47 2dmoA12 SER 5 HB2 -0.01 0.00 -0.19 -0.04 3.95 3.71 2dmoA12 SER 5 HB3 -0.00 0.10 -0.01 -0.04 3.93 3.97 2dmoA12 SER 6 H -0.06 0.07 0.12 -0.55 8.46 8.04 2dmoA12 SER 6 HA -0.22 0.03 0.33 -0.75 4.49 3.88 2dmoA12 SER 6 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.94 2dmoA12 SER 6 HB3 -0.02 0.06 0.09 -0.04 3.93 4.02 2dmoA12 GLY 7 H 0.19 0.12 0.15 -0.55 8.43 8.35 2dmoA12 GLY 7 HA2 0.12 0.17 0.57 -0.51 4.01 4.35 2dmoA12 GLY 7 HA3 0.18 0.11 -0.04 -0.51 4.01 3.75 2dmoA12 GLU 8 H 0.15 0.66 0.28 -0.55 8.60 9.15 2dmoA12 GLU 8 HA 0.12 0.07 0.65 -0.75 4.29 4.38 2dmoA12 GLU 8 HB2 0.27 -0.01 0.19 -0.04 2.09 2.49 2dmoA12 GLU 8 HB3 0.17 0.04 0.01 -0.04 1.99 2.17 2dmoA12 GLU 8 HG2 0.11 0.07 0.09 -0.04 2.34 2.57 2dmoA12 GLU 8 HG3 0.13 -0.00 0.01 -0.04 2.34 2.44 2dmoA12 ALA 9 H 0.03 0.18 0.26 -0.55 8.40 8.33 2dmoA12 ALA 9 HA -0.23 0.14 0.30 -0.75 4.34 3.79 2dmoA12 ALA 9 HB3 -0.29 -0.00 0.09 -0.04 1.41 1.17 2dmoA12 HIS 10 H 0.03 0.71 0.51 -0.55 8.41 9.11 2dmoA12 HIS 10 HA -0.05 0.19 1.15 -0.75 4.63 5.17 2dmoA12 HIS 10 HB2 -0.03 0.05 0.10 -0.04 3.26 3.34 2dmoA12 HIS 10 HB3 -0.04 -0.06 -0.01 -0.04 3.20 3.05 2dmoA12 HIS 10 HD2 -0.02 -0.05 -0.62 -0.04 6.97 6.23 2dmoA12 HIS 10 HE1 0.01 -0.06 -0.10 -0.04 7.75 7.55 2dmoA12 ARG 11 H 0.02 0.50 0.38 -0.55 8.46 8.81 2dmoA12 ARG 11 HA -0.02 0.40 1.11 -0.75 4.34 5.07 2dmoA12 ARG 11 HB2 -0.04 0.05 -0.01 -0.04 1.90 1.86 2dmoA12 ARG 11 HB3 -0.03 -0.06 0.12 -0.04 1.80 1.79 2dmoA12 ARG 11 HG2 -0.02 0.12 -0.16 -0.04 1.67 1.57 2dmoA12 ARG 11 HG3 -0.02 -0.14 0.11 -0.04 1.67 1.58 2dmoA12 ARG 11 HD2 -0.02 0.11 -0.03 -0.04 3.22 3.24 2dmoA12 ARG 11 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 2dmoA12 VAL 12 H -0.01 0.12 0.25 -0.55 8.24 8.06 2dmoA12 VAL 12 HA 0.04 0.24 0.58 -0.75 4.13 4.24 2dmoA12 VAL 12 HB 0.04 -0.25 0.22 -0.04 2.12 2.09 2dmoA12 VAL 12 HG13 0.18 0.02 0.05 -0.04 0.97 1.18 2dmoA12 VAL 12 HG23 0.02 0.05 0.04 -0.04 0.95 1.01 2dmoA12 LEU 13 H 0.11 0.49 0.32 -0.55 8.37 8.74 2dmoA12 LEU 13 HA -0.02 0.13 0.89 -0.75 4.35 4.61 2dmoA12 LEU 13 HB2 0.01 0.04 -0.11 -0.04 1.64 1.54 2dmoA12 LEU 13 HB3 -0.14 -0.08 0.06 -0.04 1.64 1.44 2dmoA12 LEU 13 HG 0.00 0.15 -0.42 -0.04 1.64 1.33 2dmoA12 LEU 13 HD13 -0.03 -0.00 -0.33 -0.04 0.93 0.53 2dmoA12 LEU 13 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 2dmoA12 PHE 14 H -0.21 0.19 0.13 -0.55 8.34 7.90 2dmoA12 PHE 14 HA -0.01 0.04 0.30 -0.75 4.62 4.20 2dmoA12 PHE 14 HB2 -0.20 0.12 -0.37 -0.04 3.15 2.66 2dmoA12 PHE 14 HB3 0.14 0.02 0.17 -0.04 3.06 3.35 2dmoA12 PHE 14 HD2 -0.33 0.02 -0.06 -0.04 7.28 6.86 2dmoA12 PHE 14 HE2 -0.16 0.02 -0.01 -0.04 7.38 7.19 2dmoA12 PHE 14 HZ -0.10 0.00 -0.01 -0.04 7.32 7.17 2dmoA12 GLY 15 H 0.09 -0.02 -0.55 -0.55 8.43 7.41 2dmoA12 GLY 15 HA2 0.09 -0.02 0.15 -0.51 4.01 3.73 2dmoA12 GLY 15 HA3 0.10 0.04 0.28 -0.51 4.01 3.92 2dmoA12 PHE 16 H 0.31 0.10 -0.23 -0.55 8.34 7.97 2dmoA12 PHE 16 HA 0.10 0.07 0.50 -0.75 4.62 4.55 2dmoA12 PHE 16 HB2 0.26 0.17 0.11 -0.04 3.15 3.65 2dmoA12 PHE 16 HB3 0.09 -0.05 0.11 -0.04 3.06 3.17 2dmoA12 PHE 16 HD2 -0.02 0.03 -0.11 -0.04 7.28 7.15 2dmoA12 PHE 16 HE2 -0.19 -0.02 -0.05 -0.04 7.38 7.08 2dmoA12 PHE 16 HZ -0.12 -0.02 -0.05 -0.04 7.32 7.09 2dmoA12 VAL 17 H -0.33 0.19 0.12 -0.55 8.24 7.67 2dmoA12 VAL 17 HA -0.01 0.27 0.83 -0.75 4.13 4.46 2dmoA12 VAL 17 HB -0.11 -0.04 0.21 -0.04 2.12 2.14 2dmoA12 VAL 17 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 2dmoA12 VAL 17 HG23 -0.02 0.06 -0.12 -0.04 0.95 0.84 2dmoA12 PRO 18 HA -0.00 0.02 0.33 -0.51 4.44 4.28 2dmoA12 PRO 18 HB2 0.15 -0.01 -0.13 -0.04 2.28 2.25 2dmoA12 PRO 18 HB3 0.38 0.00 0.00 -0.04 2.02 2.37 2dmoA12 PRO 18 HG2 0.09 -0.10 0.13 -0.04 2.03 2.10 2dmoA12 PRO 18 HG3 0.20 0.09 0.02 -0.04 2.03 2.30 2dmoA12 PRO 18 HD2 0.07 0.15 0.19 -0.04 3.68 4.05 2dmoA12 PRO 18 HD3 0.31 0.17 -0.31 -0.04 3.65 3.78 2dmoA12 GLU 19 H -0.05 0.32 0.24 -0.55 8.60 8.57 2dmoA12 GLU 19 HA 0.01 0.16 0.80 -0.75 4.29 4.49 2dmoA12 GLU 19 HB2 -0.03 0.05 0.01 -0.04 2.09 2.09 2dmoA12 GLU 19 HB3 -0.03 -0.02 0.24 -0.04 1.99 2.13 2dmoA12 GLU 19 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 2dmoA12 GLU 19 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 2dmoA12 THR 20 H 0.01 0.47 0.06 -0.55 8.28 8.28 2dmoA12 THR 20 HA -0.00 0.07 0.44 -0.75 4.39 4.13 2dmoA12 THR 20 HB -0.02 -0.25 0.01 -0.04 4.32 4.01 2dmoA12 THR 20 HG23 -0.00 0.03 0.17 -0.04 1.22 1.37 2dmoA12 LYS 21 H -0.02 0.12 0.16 -0.55 8.42 8.13 2dmoA12 LYS 21 HA -0.01 0.18 0.53 -0.75 4.32 4.27 2dmoA12 LYS 21 HB2 -0.01 0.06 0.10 -0.04 1.87 1.97 2dmoA12 LYS 21 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 2dmoA12 LYS 21 HG2 -0.03 -0.19 0.08 -0.04 1.46 1.27 2dmoA12 LYS 21 HG3 -0.03 0.06 -0.19 -0.04 1.46 1.25 2dmoA12 LYS 21 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.66 2dmoA12 LYS 21 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.62 2dmoA12 LYS 21 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 2dmoA12 LYS 21 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 2dmoA12 GLU 22 H -0.05 -0.06 -0.08 -0.55 8.60 7.86 2dmoA12 GLU 22 HA -0.08 0.11 0.46 -0.75 4.29 4.03 2dmoA12 GLU 22 HB2 -0.11 -0.07 0.10 -0.04 2.09 1.97 2dmoA12 GLU 22 HB3 -0.22 0.02 -0.09 -0.04 1.99 1.66 2dmoA12 GLU 22 HG2 -0.13 0.05 0.04 -0.04 2.34 2.25 2dmoA12 GLU 22 HG3 -0.12 -0.02 0.00 -0.04 2.34 2.17 2dmoA12 GLU 23 H -0.05 -0.08 -0.26 -0.55 8.60 7.67 2dmoA12 GLU 23 HA -0.02 -0.13 0.74 -0.75 4.29 4.13 2dmoA12 GLU 23 HB2 0.06 -0.11 -0.11 -0.04 2.09 1.89 2dmoA12 GLU 23 HB3 0.15 0.16 -0.06 -0.04 1.99 2.19 2dmoA12 GLU 23 HG2 0.44 0.05 -0.10 -0.04 2.34 2.70 2dmoA12 GLU 23 HG3 -0.08 -0.06 -0.11 -0.04 2.34 2.04 2dmoA12 LEU 24 H 0.07 0.13 0.15 -0.55 8.37 8.17 2dmoA12 LEU 24 HA 0.05 0.16 0.70 -0.75 4.35 4.51 2dmoA12 LEU 24 HB2 0.07 0.07 -0.28 -0.04 1.64 1.46 2dmoA12 LEU 24 HB3 0.07 -0.09 -0.03 -0.04 1.64 1.55 2dmoA12 LEU 24 HG 0.08 0.13 -0.42 -0.04 1.64 1.38 2dmoA12 LEU 24 HD13 0.12 -0.00 -0.07 -0.04 0.93 0.94 2dmoA12 LEU 24 HD23 0.17 -0.01 -0.17 -0.04 0.89 0.84 2dmoA12 GLN 25 H 0.05 0.13 0.16 -0.55 8.47 8.27 2dmoA12 GLN 25 HA 0.04 0.20 0.44 -0.75 4.36 4.29 2dmoA12 GLN 25 HB2 0.04 0.01 0.15 -0.04 2.15 2.31 2dmoA12 GLN 25 HB3 0.05 -0.06 0.12 -0.04 2.02 2.10 2dmoA12 GLN 25 HG2 0.04 -0.07 -0.05 -0.04 2.40 2.28 2dmoA12 GLN 25 HG3 0.04 0.02 -0.30 -0.04 2.39 2.11 2dmoA12 GLN 25 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 2dmoA12 GLN 25 HE22 0.00 -0.04 -0.12 -0.04 7.69 7.50 2dmoA12 VAL 26 H 0.02 0.19 0.22 -0.55 8.24 8.12 2dmoA12 VAL 26 HA -0.12 0.12 0.68 -0.75 4.13 4.05 2dmoA12 VAL 26 HB -0.19 -0.12 0.13 -0.04 2.12 1.90 2dmoA12 VAL 26 HG13 -0.26 0.09 -0.18 -0.04 0.97 0.58 2dmoA12 VAL 26 HG23 0.04 0.03 -0.04 -0.04 0.95 0.93 2dmoA12 MET 27 H -0.13 0.12 0.15 -0.55 8.47 8.06 2dmoA12 MET 27 HA 0.01 0.26 0.91 -0.75 4.52 4.94 2dmoA12 MET 27 HB2 0.00 -0.07 -0.00 -0.04 2.15 2.04 2dmoA12 MET 27 HB3 0.01 0.10 -0.06 -0.04 2.03 2.05 2dmoA12 MET 27 HG2 0.03 -0.01 -0.05 -0.04 2.63 2.56 2dmoA12 MET 27 HG3 0.02 0.06 -0.01 -0.04 2.56 2.60 2dmoA12 MET 27 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 2dmoA12 PRO 28 HA 0.03 -0.00 0.43 -0.51 4.44 4.39 2dmoA12 PRO 28 HB2 0.01 0.05 0.00 -0.04 2.28 2.31 2dmoA12 PRO 28 HB3 0.04 -0.04 0.03 -0.04 2.02 2.01 2dmoA12 PRO 28 HG2 0.01 0.04 0.12 -0.04 2.03 2.17 2dmoA12 PRO 28 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2dmoA12 PRO 28 HD2 0.02 0.09 0.18 -0.04 3.68 3.92 2dmoA12 PRO 28 HD3 0.02 0.20 0.12 -0.04 3.65 3.95 2dmoA12 GLY 29 H 0.00 0.16 0.32 -0.55 8.43 8.36 2dmoA12 GLY 29 HA2 -0.01 0.06 0.39 -0.51 4.01 3.93 2dmoA12 GLY 29 HA3 -0.01 0.13 0.72 -0.51 4.01 4.34 2dmoA12 ASN 30 H -0.03 0.10 0.10 -0.55 8.53 8.16 2dmoA12 ASN 30 HA 0.01 0.17 0.62 -0.75 4.76 4.80 2dmoA12 ASN 30 HB2 -0.13 0.18 0.17 -0.04 2.88 3.06 2dmoA12 ASN 30 HB3 -0.21 -0.01 0.09 -0.04 2.79 2.61 2dmoA12 ASN 30 HD21 0.14 0.02 -0.02 -0.04 7.03 7.13 2dmoA12 ASN 30 HD22 -0.09 0.03 0.04 -0.04 7.74 7.67 2dmoA12 ILE 31 H 0.05 0.14 0.14 -0.55 8.25 8.04 2dmoA12 ILE 31 HA -0.08 0.36 0.98 -0.75 4.18 4.69 2dmoA12 ILE 31 HB -0.00 -0.05 0.15 -0.04 1.89 1.95 2dmoA12 ILE 31 HG12 0.01 -0.06 -0.18 -0.04 1.49 1.22 2dmoA12 ILE 31 HG13 -0.02 -0.01 -0.07 -0.04 1.21 1.06 2dmoA12 ILE 31 HG23 -0.28 -0.01 -0.09 -0.04 0.93 0.51 2dmoA12 ILE 31 HD13 -0.05 0.05 -0.27 -0.04 0.88 0.57 2dmoA12 VAL 32 H -0.09 0.66 0.29 -0.55 8.24 8.55 2dmoA12 VAL 32 HA 0.13 0.22 1.04 -0.75 4.13 4.76 2dmoA12 VAL 32 HB 0.06 -0.01 -0.11 -0.04 2.12 2.02 2dmoA12 VAL 32 HG13 -0.27 -0.01 -0.23 -0.04 0.97 0.42 2dmoA12 VAL 32 HG23 -0.01 0.06 -0.03 -0.04 0.95 0.93 2dmoA12 PHE 33 H 0.33 0.39 0.21 -0.55 8.34 8.72 2dmoA12 PHE 33 HA 0.10 0.11 0.13 -0.75 4.62 4.20 2dmoA12 PHE 33 HB2 0.08 0.02 0.12 -0.04 3.15 3.33 2dmoA12 PHE 33 HB3 0.07 -0.10 -0.08 -0.04 3.06 2.91 2dmoA12 PHE 33 HD2 0.09 0.18 0.08 -0.04 7.28 7.59 2dmoA12 PHE 33 HE2 0.05 0.01 0.03 -0.04 7.38 7.42 2dmoA12 PHE 33 HZ 0.04 0.00 -0.00 -0.04 7.32 7.32 2dmoA12 VAL 34 H 0.19 0.61 0.08 -0.55 8.24 8.56 2dmoA12 VAL 34 HA 0.08 0.22 0.80 -0.75 4.13 4.48 2dmoA12 VAL 34 HB 0.09 -0.13 0.22 -0.04 2.12 2.25 2dmoA12 VAL 34 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.79 2dmoA12 VAL 34 HG23 -0.14 0.03 -0.01 -0.04 0.95 0.80 2dmoA12 LEU 35 H 0.07 0.33 0.05 -0.55 8.37 8.28 2dmoA12 LEU 35 HA 0.07 0.17 0.58 -0.75 4.35 4.42 2dmoA12 LEU 35 HB2 0.05 -0.18 0.12 -0.04 1.64 1.59 2dmoA12 LEU 35 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 2dmoA12 LEU 35 HG 0.09 0.04 -0.14 -0.04 1.64 1.58 2dmoA12 LEU 35 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 2dmoA12 LEU 35 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.83 2dmoA12 LYS 36 H 0.04 0.04 0.15 -0.55 8.42 8.10 2dmoA12 LYS 36 HA 0.03 0.28 0.89 -0.75 4.32 4.77 2dmoA12 LYS 36 HB2 0.03 -0.06 0.04 -0.04 1.87 1.84 2dmoA12 LYS 36 HB3 0.03 -0.05 0.11 -0.04 1.79 1.84 2dmoA12 LYS 36 HG2 0.03 -0.05 -0.36 -0.04 1.46 1.04 2dmoA12 LYS 36 HG3 0.02 0.00 -0.05 -0.04 1.46 1.40 2dmoA12 LYS 36 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.63 2dmoA12 LYS 36 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2dmoA12 LYS 36 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2dmoA12 LYS 36 HE3 0.03 0.26 -0.01 -0.04 2.99 3.23 2dmoA12 LYS 37 H 0.02 0.20 0.08 -0.55 8.42 8.17 2dmoA12 LYS 37 HA 0.01 0.08 0.95 -0.75 4.32 4.61 2dmoA12 LYS 37 HB2 0.01 -0.01 0.17 -0.04 1.87 2.00 2dmoA12 LYS 37 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 2dmoA12 LYS 37 HG2 0.01 -0.05 -0.58 -0.04 1.46 0.79 2dmoA12 LYS 37 HG3 0.01 0.01 -0.08 -0.04 1.46 1.35 2dmoA12 LYS 37 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 2dmoA12 LYS 37 HD3 -0.05 0.07 -0.01 -0.04 1.68 1.65 2dmoA12 LYS 37 HE2 -0.18 0.02 -0.08 -0.04 2.99 2.71 2dmoA12 LYS 37 HE3 -0.01 0.03 -0.14 -0.04 2.99 2.83 2dmoA12 GLY 38 H 0.06 0.17 0.11 -0.55 8.43 8.22 2dmoA12 GLY 38 HA2 0.05 0.05 0.38 -0.51 4.01 3.97 2dmoA12 GLY 38 HA3 0.10 0.19 0.42 -0.51 4.01 4.20 2dmoA12 ASN 39 H 0.07 0.05 0.20 -0.55 8.53 8.30 2dmoA12 ASN 39 HA 0.02 0.29 0.94 -0.75 4.76 5.25 2dmoA12 ASN 39 HB2 0.03 -0.03 0.11 -0.04 2.88 2.95 2dmoA12 ASN 39 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 2dmoA12 ASN 39 HD21 0.01 -0.02 0.08 -0.04 7.03 7.06 2dmoA12 ASN 39 HD22 0.01 0.02 0.00 -0.04 7.74 7.74 2dmoA12 ASP 40 H 0.10 -0.01 0.09 -0.55 8.40 8.03 2dmoA12 ASP 40 HA 0.04 0.23 0.66 -0.75 4.63 4.80 2dmoA12 ASP 40 HB2 0.31 0.01 0.13 -0.04 2.71 3.11 2dmoA12 ASP 40 HB3 0.16 0.07 0.13 -0.04 2.70 3.02 2dmoA12 ASN 41 H -0.03 0.36 -0.77 -0.55 8.53 7.53 2dmoA12 ASN 41 HA -0.16 0.02 0.19 -0.75 4.76 4.05 2dmoA12 ASN 41 HB2 -0.18 0.03 -0.18 -0.04 2.88 2.51 2dmoA12 ASN 41 HB3 -0.47 0.15 0.13 -0.04 2.79 2.56 2dmoA12 ASN 41 HD21 -0.31 0.09 0.04 -0.04 7.03 6.81 2dmoA12 ASN 41 HD22 -0.23 -0.06 0.06 -0.04 7.74 7.47 2dmoA12 TRP 42 H 0.07 -0.01 -0.53 -0.55 7.97 6.96 2dmoA12 TRP 42 HA -0.05 0.27 0.71 -0.75 4.62 4.80 2dmoA12 TRP 42 HB2 -0.02 -0.15 -0.09 -0.04 3.23 2.92 2dmoA12 TRP 42 HB3 -0.02 -0.00 -0.09 -0.04 3.23 3.07 2dmoA12 TRP 42 HD1 -0.02 -0.03 -0.08 -0.04 7.22 7.05 2dmoA12 TRP 42 HE1 -0.01 -0.03 -0.05 -0.04 10.20 10.06 2dmoA12 TRP 42 HE3 -0.03 -0.04 -0.21 -0.04 7.59 7.27 2dmoA12 TRP 42 HZ2 0.02 -0.02 -0.07 -0.04 7.44 7.33 2dmoA12 TRP 42 HZ3 0.02 0.08 -0.41 -0.04 7.13 6.78 2dmoA12 TRP 42 HH2 0.10 -0.01 -0.11 -0.04 7.19 7.13 2dmoA12 ALA 43 H 0.11 0.75 0.16 -0.55 8.40 8.86 2dmoA12 ALA 43 HA 0.07 -0.16 0.95 -0.75 4.34 4.45 2dmoA12 ALA 43 HB3 -0.04 0.04 0.04 -0.04 1.41 1.40 2dmoA12 THR 44 H 0.06 0.07 0.14 -0.55 8.28 8.00 2dmoA12 THR 44 HA 0.07 0.31 0.73 -0.75 4.39 4.75 2dmoA12 THR 44 HB 0.05 -0.23 0.13 -0.04 4.32 4.23 2dmoA12 THR 44 HG23 0.04 0.07 0.10 -0.04 1.22 1.39 2dmoA12 VAL 45 H 0.07 0.57 0.39 -0.55 8.24 8.72 2dmoA12 VAL 45 HA 0.10 0.21 0.83 -0.75 4.13 4.52 2dmoA12 VAL 45 HB 0.10 -0.04 -0.17 -0.04 2.12 1.98 2dmoA12 VAL 45 HG13 0.04 0.01 -0.44 -0.04 0.97 0.53 2dmoA12 VAL 45 HG23 0.07 0.00 -0.31 -0.04 0.95 0.67 2dmoA12 MET 46 H 0.21 0.44 0.21 -0.55 8.47 8.79 2dmoA12 MET 46 HA 0.15 0.29 0.92 -0.75 4.52 5.12 2dmoA12 MET 46 HB2 0.17 0.03 0.04 -0.04 2.15 2.34 2dmoA12 MET 46 HB3 0.11 -0.09 -0.15 -0.04 2.03 1.87 2dmoA12 MET 46 HG2 0.07 0.06 -0.13 -0.04 2.63 2.60 2dmoA12 MET 46 HG3 0.08 -0.08 -0.26 -0.04 2.56 2.26 2dmoA12 MET 46 HE3 0.02 -0.03 -0.15 -0.04 2.10 1.89 2dmoA12 PHE 47 H 0.21 0.79 0.12 -0.55 8.34 8.91 2dmoA12 PHE 47 HA 0.14 0.06 0.84 -0.75 4.62 4.91 2dmoA12 PHE 47 HB2 0.08 -0.01 -0.24 -0.04 3.15 2.95 2dmoA12 PHE 47 HB3 0.07 0.07 0.08 -0.04 3.06 3.23 2dmoA12 PHE 47 HD2 0.08 0.07 0.11 -0.04 7.28 7.50 2dmoA12 PHE 47 HE2 0.04 0.07 0.08 -0.04 7.38 7.52 2dmoA12 PHE 47 HZ 0.04 -0.04 0.04 -0.04 7.32 7.31 2dmoA12 ASN 48 H -0.23 0.19 0.13 -0.55 8.53 8.08 2dmoA12 ASN 48 HA -0.16 0.04 0.34 -0.75 4.76 4.23 2dmoA12 ASN 48 HB2 -0.39 -0.02 -0.14 -0.04 2.88 2.28 2dmoA12 ASN 48 HB3 -0.07 0.14 0.20 -0.04 2.79 3.01 2dmoA12 ASN 48 HD21 -0.05 -0.01 0.07 -0.04 7.03 7.00 2dmoA12 ASN 48 HD22 -0.04 0.03 0.23 -0.04 7.74 7.92 2dmoA12 GLY 49 H 0.00 0.01 -0.42 -0.55 8.43 7.47 2dmoA12 GLY 49 HA2 -0.00 0.02 0.23 -0.51 4.01 3.75 2dmoA12 GLY 49 HA3 -0.01 0.17 0.60 -0.51 4.01 4.26 2dmoA12 GLN 50 H 0.05 0.45 -0.60 -0.55 8.47 7.83 2dmoA12 GLN 50 HA 0.04 0.11 0.75 -0.75 4.36 4.50 2dmoA12 GLN 50 HB2 0.11 0.19 0.19 -0.04 2.15 2.59 2dmoA12 GLN 50 HB3 0.08 0.02 -0.01 -0.04 2.02 2.07 2dmoA12 GLN 50 HG2 0.05 -0.04 0.02 -0.04 2.40 2.40 2dmoA12 GLN 50 HG3 0.04 0.00 0.00 -0.04 2.39 2.39 2dmoA12 GLN 50 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.81 2dmoA12 GLN 50 HE22 0.00 0.08 0.05 -0.04 7.69 7.79 2dmoA12 LYS 51 H 0.04 0.18 0.23 -0.55 8.42 8.32 2dmoA12 LYS 51 HA 0.08 0.26 1.01 -0.75 4.32 4.92 2dmoA12 LYS 51 HB2 0.04 0.04 0.05 -0.04 1.87 1.96 2dmoA12 LYS 51 HB3 0.03 -0.03 0.11 -0.04 1.79 1.86 2dmoA12 LYS 51 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.34 2dmoA12 LYS 51 HG3 0.05 0.17 0.20 -0.04 1.46 1.84 2dmoA12 LYS 51 HD2 0.03 -0.10 -0.01 -0.04 1.69 1.56 2dmoA12 LYS 51 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 2dmoA12 LYS 51 HE2 0.02 0.07 -0.06 -0.04 2.99 2.98 2dmoA12 LYS 51 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2dmoA12 GLY 52 H 0.06 0.53 0.38 -0.55 8.43 8.85 2dmoA12 GLY 52 HA2 0.01 0.21 0.53 -0.51 4.01 4.26 2dmoA12 GLY 52 HA3 0.05 -0.01 0.33 -0.51 4.01 3.86 2dmoA12 LEU 53 H 0.02 0.14 0.29 -0.55 8.37 8.27 2dmoA12 LEU 53 HA 0.12 0.25 0.92 -0.75 4.35 4.89 2dmoA12 LEU 53 HB2 -0.29 -0.03 -0.10 -0.04 1.64 1.18 2dmoA12 LEU 53 HB3 0.10 -0.04 -0.10 -0.04 1.64 1.57 2dmoA12 LEU 53 HG -0.11 0.07 -0.21 -0.04 1.64 1.34 2dmoA12 LEU 53 HD13 -0.45 -0.01 -0.14 -0.04 0.93 0.29 2dmoA12 LEU 53 HD23 -0.02 0.02 -0.20 -0.04 0.89 0.65 2dmoA12 VAL 54 H 0.32 0.47 0.20 -0.55 8.24 8.69 2dmoA12 VAL 54 HA 0.33 0.11 0.61 -0.75 4.13 4.42 2dmoA12 VAL 54 HB -0.04 0.09 -0.04 -0.04 2.12 2.09 2dmoA12 VAL 54 HG13 0.12 0.00 -0.12 -0.04 0.97 0.93 2dmoA12 VAL 54 HG23 0.03 -0.03 -0.23 -0.04 0.95 0.68 2dmoA12 PRO 55 HA -0.63 0.22 0.46 -0.51 4.44 3.99 2dmoA12 PRO 55 HB2 -0.53 -0.18 -0.07 -0.04 2.28 1.46 2dmoA12 PRO 55 HB3 -0.87 0.09 0.09 -0.04 2.02 1.29 2dmoA12 PRO 55 HG2 -0.77 0.08 -0.01 -0.04 2.03 1.29 2dmoA12 PRO 55 HG3 -2.50 0.06 0.03 -0.04 2.03 -0.42 2dmoA12 PRO 55 HD2 -0.35 0.16 0.16 -0.04 3.68 3.60 2dmoA12 PRO 55 HD3 -0.43 0.13 0.12 -0.04 3.65 3.43 2dmoA12 CYS 56 H -0.27 0.13 0.09 -0.55 8.50 7.90 2dmoA12 CYS 56 HA -0.14 0.24 0.56 -0.75 4.58 4.48 2dmoA12 CYS 56 HB2 -0.12 -0.06 -0.01 -0.04 2.97 2.74 2dmoA12 CYS 56 HB3 -0.10 -0.03 0.05 -0.04 2.97 2.85 2dmoA12 ASN 57 H -0.10 0.05 0.08 -0.55 8.53 8.01 2dmoA12 ASN 57 HA -0.00 0.13 0.38 -0.75 4.76 4.52 2dmoA12 ASN 57 HB2 -0.03 -0.04 0.13 -0.04 2.88 2.90 2dmoA12 ASN 57 HB3 0.14 0.03 -0.04 -0.04 2.79 2.88 2dmoA12 ASN 57 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.97 2dmoA12 ASN 57 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 2dmoA12 TYR 58 H 0.03 -0.06 -0.79 -0.55 8.29 6.92 2dmoA12 TYR 58 HA 0.03 0.16 0.62 -0.75 4.56 4.61 2dmoA12 TYR 58 HB2 -0.45 -0.07 -0.05 -0.04 3.06 2.45 2dmoA12 TYR 58 HB3 -0.19 0.01 0.17 -0.04 2.98 2.93 2dmoA12 TYR 58 HD2 0.05 -0.04 -0.18 -0.04 7.15 6.94 2dmoA12 TYR 58 HE2 -0.07 0.03 -0.06 -0.04 6.85 6.70 2dmoA12 LEU 59 H 0.01 0.46 -0.58 -0.55 8.37 7.72 2dmoA12 LEU 59 HA 0.04 0.22 0.87 -0.75 4.35 4.73 2dmoA12 LEU 59 HB2 -0.07 0.09 0.10 -0.04 1.64 1.71 2dmoA12 LEU 59 HB3 0.06 -0.07 -0.11 -0.04 1.64 1.48 2dmoA12 LEU 59 HG -0.08 0.07 -0.28 -0.04 1.64 1.30 2dmoA12 LEU 59 HD13 -0.15 -0.06 -0.18 -0.04 0.93 0.50 2dmoA12 LEU 59 HD23 0.03 -0.02 -0.23 -0.04 0.89 0.63 2dmoA12 GLU 60 H 0.09 0.40 0.26 -0.55 8.60 8.80 2dmoA12 GLU 60 HA 0.05 0.25 0.97 -0.75 4.29 4.81 2dmoA12 GLU 60 HB2 -0.01 -0.00 -0.08 -0.04 2.09 1.95 2dmoA12 GLU 60 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.99 2dmoA12 GLU 60 HG2 -0.06 0.05 -0.38 -0.04 2.34 1.90 2dmoA12 GLU 60 HG3 -0.03 0.01 0.02 -0.04 2.34 2.29 2dmoA12 PRO 61 HA -0.85 0.09 0.43 -0.51 4.44 3.60 2dmoA12 PRO 61 HB2 -0.13 0.01 0.06 -0.04 2.28 2.19 2dmoA12 PRO 61 HB3 -0.12 0.01 0.07 -0.04 2.02 1.94 2dmoA12 PRO 61 HG2 -0.06 0.02 0.17 -0.04 2.03 2.12 2dmoA12 PRO 61 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 2dmoA12 PRO 61 HD2 -0.02 0.09 0.22 -0.04 3.68 3.92 2dmoA12 PRO 61 HD3 0.04 0.19 0.17 -0.04 3.65 4.01 2dmoA12 VAL 62 H -0.35 0.47 0.47 -0.55 8.24 8.29 2dmoA12 VAL 62 HA -0.10 0.05 0.57 -0.75 4.13 3.89 2dmoA12 VAL 62 HB -0.13 0.07 0.10 -0.04 2.12 2.12 2dmoA12 VAL 62 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 2dmoA12 VAL 62 HG23 -0.09 -0.02 -0.10 -0.04 0.95 0.69 2dmoA12 SER 63 H -0.07 0.36 0.25 -0.55 8.46 8.46 2dmoA12 SER 63 HA -0.04 0.07 0.71 -0.75 4.49 4.47 2dmoA12 SER 63 HB2 -0.05 0.05 -0.15 -0.04 3.95 3.75 2dmoA12 SER 63 HB3 -0.05 0.05 -0.06 -0.04 3.93 3.83 2dmoA12 GLY 64 H -0.01 0.08 0.11 -0.55 8.43 8.06 2dmoA12 GLY 64 HA2 -0.01 -0.04 0.38 -0.51 4.01 3.83 2dmoA12 GLY 64 HA3 -0.02 0.26 0.92 -0.51 4.01 4.66 2dmoA12 PRO 65 HA -0.00 0.12 0.38 -0.51 4.44 4.43 2dmoA12 PRO 65 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2dmoA12 PRO 65 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 2dmoA12 PRO 65 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 2dmoA12 PRO 65 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2dmoA12 PRO 65 HD2 -0.00 0.12 0.25 -0.04 3.68 4.01 2dmoA12 PRO 65 HD3 -0.00 0.02 0.22 -0.04 3.65 3.85 2dmoA12 SER 66 H -0.00 0.05 -0.17 -0.55 8.46 7.79 2dmoA12 SER 66 HA -0.00 0.05 0.58 -0.75 4.49 4.36 2dmoA12 SER 66 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.83 2dmoA12 SER 66 HB3 0.00 -0.02 0.04 -0.04 3.93 3.90 2dmoA12 SER 67 H -0.00 0.08 0.13 -0.55 8.46 8.12 2dmoA12 SER 67 HA -0.01 0.18 0.50 -0.75 4.49 4.41 2dmoA12 SER 67 HB2 -0.00 0.06 0.09 -0.04 3.95 4.05 2dmoA12 SER 67 HB3 -0.00 -0.09 0.21 -0.04 3.93 4.00 2dmoA12 GLY 68 H -0.00 0.12 0.01 -0.55 8.43 8.02 2dmoA12 GLY 68 HA2 -0.00 0.10 0.10 -0.51 4.01 3.70 2dmoA12 GLY 68 HA3 -0.00 0.16 0.28 -0.51 4.01 3.93