============================================================================= 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 5.658 5.371 -1.768 -99.200 -91.000 PHE 14 1.000 14.412 -7.148 -3.536 -99.200 -91.000 PHE 16 1.000 4.520 -10.833 3.430 -99.200 -91.000 PHE 33 1.000 -2.493 6.451 -7.340 -99.200 -91.000 TRP 42 1.040 0.868 -4.356 9.608 -99.200 -91.000 TRP6 42 1.020 0.887 -5.699 7.669 -99.200 -91.000 PHE 47 1.000 -2.858 -2.852 -8.351 -99.200 -91.000 TYR 58 0.840 10.296 -6.361 2.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA9 GLY 1 HA2 -0.00 -0.08 0.17 -0.51 4.01 3.60 2dmoA9 GLY 1 HA3 -0.00 -0.03 0.08 -0.51 4.01 3.54 2dmoA9 SER 2 H -0.00 0.04 0.09 -0.55 8.46 8.04 2dmoA9 SER 2 HA -0.01 0.23 0.89 -0.75 4.49 4.85 2dmoA9 SER 2 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.05 2dmoA9 SER 2 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2dmoA9 SER 3 H -0.01 0.12 0.20 -0.55 8.46 8.23 2dmoA9 SER 3 HA -0.03 0.17 0.81 -0.75 4.49 4.68 2dmoA9 SER 3 HB2 -0.02 -0.12 -0.12 -0.04 3.95 3.64 2dmoA9 SER 3 HB3 -0.01 0.20 0.10 -0.04 3.93 4.18 2dmoA9 GLY 4 H -0.04 0.16 0.10 -0.55 8.43 8.11 2dmoA9 GLY 4 HA2 -0.01 0.15 0.81 -0.51 4.01 4.44 2dmoA9 GLY 4 HA3 -0.02 0.06 0.24 -0.51 4.01 3.78 2dmoA9 SER 5 H -0.00 0.12 0.12 -0.55 8.46 8.15 2dmoA9 SER 5 HA 0.00 0.07 0.41 -0.75 4.49 4.22 2dmoA9 SER 5 HB2 0.01 -0.02 0.20 -0.04 3.95 4.09 2dmoA9 SER 5 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 2dmoA9 SER 6 H -0.02 0.30 0.22 -0.55 8.46 8.41 2dmoA9 SER 6 HA 0.01 0.01 0.59 -0.75 4.49 4.34 2dmoA9 SER 6 HB2 -0.06 0.00 -0.00 -0.04 3.95 3.84 2dmoA9 SER 6 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 2dmoA9 GLY 7 H 0.04 0.10 0.04 -0.55 8.43 8.06 2dmoA9 GLY 7 HA2 0.10 0.24 0.42 -0.51 4.01 4.25 2dmoA9 GLY 7 HA3 0.10 0.12 0.63 -0.51 4.01 4.35 2dmoA9 GLU 8 H 0.14 0.43 0.22 -0.55 8.60 8.85 2dmoA9 GLU 8 HA 0.14 0.09 0.66 -0.75 4.29 4.42 2dmoA9 GLU 8 HB2 0.20 0.00 0.20 -0.04 2.09 2.46 2dmoA9 GLU 8 HB3 0.23 0.03 0.03 -0.04 1.99 2.25 2dmoA9 GLU 8 HG2 0.09 0.03 -0.00 -0.04 2.34 2.41 2dmoA9 GLU 8 HG3 0.10 0.00 0.05 -0.04 2.34 2.45 2dmoA9 ALA 9 H 0.13 0.19 0.26 -0.55 8.40 8.44 2dmoA9 ALA 9 HA -0.02 0.19 0.51 -0.75 4.34 4.26 2dmoA9 ALA 9 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 2dmoA9 HIS 10 H 0.02 0.60 0.44 -0.55 8.41 8.93 2dmoA9 HIS 10 HA -0.03 0.11 1.10 -0.75 4.63 5.05 2dmoA9 HIS 10 HB2 -0.02 0.05 0.07 -0.04 3.26 3.32 2dmoA9 HIS 10 HB3 -0.02 -0.03 -0.04 -0.04 3.20 3.06 2dmoA9 HIS 10 HD2 -0.01 -0.05 -0.54 -0.04 6.97 6.32 2dmoA9 HIS 10 HE1 0.02 -0.06 -0.10 -0.04 7.75 7.57 2dmoA9 ARG 11 H -0.00 0.59 0.32 -0.55 8.46 8.81 2dmoA9 ARG 11 HA -0.03 0.43 1.10 -0.75 4.34 5.08 2dmoA9 ARG 11 HB2 -0.03 -0.04 -0.06 -0.04 1.90 1.73 2dmoA9 ARG 11 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.79 2dmoA9 ARG 11 HG2 -0.00 0.02 -0.25 -0.04 1.67 1.40 2dmoA9 ARG 11 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 2dmoA9 ARG 11 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.14 2dmoA9 ARG 11 HD3 -0.02 -0.03 -0.10 -0.04 3.22 3.03 2dmoA9 VAL 12 H -0.04 0.34 0.29 -0.55 8.24 8.29 2dmoA9 VAL 12 HA 0.00 0.16 0.65 -0.75 4.13 4.18 2dmoA9 VAL 12 HB -0.05 0.03 0.09 -0.04 2.12 2.16 2dmoA9 VAL 12 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.74 2dmoA9 VAL 12 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 2dmoA9 LEU 13 H -0.01 0.19 0.08 -0.55 8.37 8.10 2dmoA9 LEU 13 HA 0.08 0.18 0.94 -0.75 4.35 4.79 2dmoA9 LEU 13 HB2 -0.03 -0.04 0.15 -0.04 1.64 1.68 2dmoA9 LEU 13 HB3 0.23 0.00 0.01 -0.04 1.64 1.84 2dmoA9 LEU 13 HG 0.02 0.03 -0.25 -0.04 1.64 1.39 2dmoA9 LEU 13 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 2dmoA9 LEU 13 HD23 0.05 0.01 -0.13 -0.04 0.89 0.79 2dmoA9 PHE 14 H -0.17 0.24 0.19 -0.55 8.34 8.05 2dmoA9 PHE 14 HA -0.10 0.09 0.37 -0.75 4.62 4.23 2dmoA9 PHE 14 HB2 -0.08 -0.04 0.10 -0.04 3.15 3.09 2dmoA9 PHE 14 HB3 -0.04 0.22 -0.17 -0.04 3.06 3.03 2dmoA9 PHE 14 HD2 -0.04 -0.02 -0.24 -0.04 7.28 6.94 2dmoA9 PHE 14 HE2 0.01 0.00 -0.06 -0.04 7.38 7.29 2dmoA9 PHE 14 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.26 2dmoA9 GLY 15 H -0.04 0.19 -0.01 -0.55 8.43 8.02 2dmoA9 GLY 15 HA2 -0.46 0.02 0.34 -0.51 4.01 3.41 2dmoA9 GLY 15 HA3 -1.72 0.13 0.78 -0.51 4.01 2.69 2dmoA9 PHE 16 H -0.57 0.22 0.07 -0.55 8.34 7.51 2dmoA9 PHE 16 HA -0.13 0.19 0.96 -0.75 4.62 4.88 2dmoA9 PHE 16 HB2 0.02 0.01 -0.03 -0.04 3.15 3.10 2dmoA9 PHE 16 HB3 0.05 0.01 0.07 -0.04 3.06 3.14 2dmoA9 PHE 16 HD2 0.04 0.03 -0.03 -0.04 7.28 7.28 2dmoA9 PHE 16 HE2 0.11 0.01 -0.06 -0.04 7.38 7.40 2dmoA9 PHE 16 HZ 0.10 -0.00 -0.08 -0.04 7.32 7.29 2dmoA9 VAL 17 H -0.83 0.15 0.07 -0.55 8.24 7.08 2dmoA9 VAL 17 HA -0.34 0.30 0.90 -0.75 4.13 4.24 2dmoA9 VAL 17 HB -0.30 -0.04 0.21 -0.04 2.12 1.95 2dmoA9 VAL 17 HG13 -0.15 0.01 -0.09 -0.04 0.97 0.70 2dmoA9 VAL 17 HG23 -0.15 0.01 -0.16 -0.04 0.95 0.61 2dmoA9 PRO 18 HA -0.05 0.00 0.35 -0.51 4.44 4.23 2dmoA9 PRO 18 HB2 0.17 0.12 0.09 -0.04 2.28 2.62 2dmoA9 PRO 18 HB3 0.47 -0.05 0.09 -0.04 2.02 2.48 2dmoA9 PRO 18 HG2 0.01 0.10 0.18 -0.04 2.03 2.27 2dmoA9 PRO 18 HG3 0.15 0.00 0.11 -0.04 2.03 2.26 2dmoA9 PRO 18 HD2 -0.17 0.15 0.24 -0.04 3.68 3.87 2dmoA9 PRO 18 HD3 -0.14 0.11 -0.23 -0.04 3.65 3.35 2dmoA9 GLU 19 H -0.11 0.36 0.24 -0.55 8.60 8.55 2dmoA9 GLU 19 HA -0.01 0.20 0.83 -0.75 4.29 4.56 2dmoA9 GLU 19 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 2dmoA9 GLU 19 HB3 -0.06 -0.02 -0.08 -0.04 1.99 1.79 2dmoA9 GLU 19 HG2 -0.13 0.16 0.09 -0.04 2.34 2.43 2dmoA9 GLU 19 HG3 -0.04 -0.04 0.25 -0.04 2.34 2.47 2dmoA9 THR 20 H 0.03 0.59 0.01 -0.55 8.28 8.36 2dmoA9 THR 20 HA 0.02 0.08 0.49 -0.75 4.39 4.23 2dmoA9 THR 20 HB 0.02 -0.17 -0.01 -0.04 4.32 4.12 2dmoA9 THR 20 HG23 0.05 0.03 0.11 -0.04 1.22 1.37 2dmoA9 LYS 21 H 0.01 0.07 0.10 -0.55 8.42 8.05 2dmoA9 LYS 21 HA 0.01 0.11 0.38 -0.75 4.32 4.06 2dmoA9 LYS 21 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 2dmoA9 LYS 21 HB3 -0.01 -0.14 0.19 -0.04 1.79 1.79 2dmoA9 LYS 21 HG2 -0.01 0.07 -0.27 -0.04 1.46 1.21 2dmoA9 LYS 21 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.44 2dmoA9 LYS 21 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2dmoA9 LYS 21 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 2dmoA9 LYS 21 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 2dmoA9 LYS 21 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2dmoA9 GLU 22 H -0.02 -0.02 -0.01 -0.55 8.60 8.00 2dmoA9 GLU 22 HA -0.03 0.11 0.39 -0.75 4.29 4.00 2dmoA9 GLU 22 HB2 -0.07 -0.06 0.14 -0.04 2.09 2.05 2dmoA9 GLU 22 HB3 -0.13 0.02 0.01 -0.04 1.99 1.85 2dmoA9 GLU 22 HG2 -0.05 -0.00 0.02 -0.04 2.34 2.27 2dmoA9 GLU 22 HG3 -0.10 -0.01 0.01 -0.04 2.34 2.21 2dmoA9 GLU 23 H -0.05 -0.05 -0.10 -0.55 8.60 7.85 2dmoA9 GLU 23 HA -0.00 -0.21 0.49 -0.75 4.29 3.82 2dmoA9 GLU 23 HB2 0.09 -0.12 -0.09 -0.04 2.09 1.92 2dmoA9 GLU 23 HB3 0.18 0.24 0.02 -0.04 1.99 2.38 2dmoA9 GLU 23 HG2 0.21 0.04 -0.02 -0.04 2.34 2.53 2dmoA9 GLU 23 HG3 -0.25 -0.05 0.03 -0.04 2.34 2.03 2dmoA9 LEU 24 H 0.06 -0.16 0.26 -0.55 8.37 7.98 2dmoA9 LEU 24 HA 0.05 0.15 0.55 -0.75 4.35 4.34 2dmoA9 LEU 24 HB2 0.07 0.07 -0.06 -0.04 1.64 1.67 2dmoA9 LEU 24 HB3 0.07 -0.12 -0.01 -0.04 1.64 1.53 2dmoA9 LEU 24 HG 0.08 0.24 -0.30 -0.04 1.64 1.61 2dmoA9 LEU 24 HD13 0.13 -0.02 0.04 -0.04 0.93 1.04 2dmoA9 LEU 24 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.87 2dmoA9 GLN 25 H 0.05 0.07 0.18 -0.55 8.47 8.22 2dmoA9 GLN 25 HA -0.01 0.30 0.53 -0.75 4.36 4.42 2dmoA9 GLN 25 HB2 0.04 -0.04 0.08 -0.04 2.15 2.18 2dmoA9 GLN 25 HB3 -0.01 -0.03 -0.06 -0.04 2.02 1.88 2dmoA9 GLN 25 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 2dmoA9 GLN 25 HG3 0.02 0.09 0.12 -0.04 2.39 2.58 2dmoA9 GLN 25 HE21 0.02 0.12 -0.00 -0.04 6.97 7.06 2dmoA9 GLN 25 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 2dmoA9 VAL 26 H -0.07 0.21 0.10 -0.55 8.24 7.94 2dmoA9 VAL 26 HA -0.24 0.10 0.81 -0.75 4.13 4.05 2dmoA9 VAL 26 HB -0.14 0.01 -0.08 -0.04 2.12 1.87 2dmoA9 VAL 26 HG13 -0.12 0.05 -0.34 -0.04 0.97 0.52 2dmoA9 VAL 26 HG23 -0.04 0.00 0.05 -0.04 0.95 0.92 2dmoA9 MET 27 H -0.20 0.12 0.06 -0.55 8.47 7.91 2dmoA9 MET 27 HA -0.06 0.20 0.75 -0.75 4.52 4.66 2dmoA9 MET 27 HB2 -0.05 -0.05 0.01 -0.04 2.15 2.01 2dmoA9 MET 27 HB3 -0.03 0.12 -0.10 -0.04 2.03 1.99 2dmoA9 MET 27 HG2 -0.03 0.04 -0.06 -0.04 2.63 2.54 2dmoA9 MET 27 HG3 -0.00 -0.03 -0.11 -0.04 2.56 2.38 2dmoA9 MET 27 HE3 0.03 -0.00 -0.05 -0.04 2.10 2.03 2dmoA9 PRO 28 HA -0.01 0.02 0.23 -0.51 4.44 4.17 2dmoA9 PRO 28 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 2dmoA9 PRO 28 HB3 0.02 0.16 0.07 -0.04 2.02 2.23 2dmoA9 PRO 28 HG2 -0.01 0.01 0.14 -0.04 2.03 2.13 2dmoA9 PRO 28 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2dmoA9 PRO 28 HD2 -0.02 0.06 0.17 -0.04 3.68 3.84 2dmoA9 PRO 28 HD3 -0.03 0.15 0.15 -0.04 3.65 3.88 2dmoA9 GLY 29 H -0.01 0.46 0.34 -0.55 8.43 8.67 2dmoA9 GLY 29 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 2dmoA9 GLY 29 HA3 -0.00 0.12 0.77 -0.51 4.01 4.39 2dmoA9 ASN 30 H -0.06 0.17 0.15 -0.55 8.53 8.24 2dmoA9 ASN 30 HA -0.02 0.17 0.83 -0.75 4.76 4.99 2dmoA9 ASN 30 HB2 -0.21 0.16 0.12 -0.04 2.88 2.91 2dmoA9 ASN 30 HB3 -0.35 0.04 0.02 -0.04 2.79 2.46 2dmoA9 ASN 30 HD21 0.12 0.01 -0.04 -0.04 7.03 7.07 2dmoA9 ASN 30 HD22 -0.14 0.02 0.01 -0.04 7.74 7.60 2dmoA9 ILE 31 H 0.02 0.14 0.20 -0.55 8.25 8.06 2dmoA9 ILE 31 HA -0.10 0.26 0.92 -0.75 4.18 4.52 2dmoA9 ILE 31 HB -0.05 -0.02 0.14 -0.04 1.89 1.93 2dmoA9 ILE 31 HG12 -0.01 -0.00 -0.02 -0.04 1.49 1.42 2dmoA9 ILE 31 HG13 -0.03 0.00 -0.01 -0.04 1.21 1.12 2dmoA9 ILE 31 HG23 -0.30 -0.02 -0.06 -0.04 0.93 0.51 2dmoA9 ILE 31 HD13 -0.05 0.02 -0.22 -0.04 0.88 0.60 2dmoA9 VAL 32 H -0.13 0.48 0.35 -0.55 8.24 8.38 2dmoA9 VAL 32 HA -0.03 0.24 0.97 -0.75 4.13 4.54 2dmoA9 VAL 32 HB 0.01 -0.06 -0.05 -0.04 2.12 1.99 2dmoA9 VAL 32 HG13 -0.23 0.06 -0.25 -0.04 0.97 0.51 2dmoA9 VAL 32 HG23 -0.02 0.07 -0.02 -0.04 0.95 0.93 2dmoA9 PHE 33 H 0.10 0.36 0.25 -0.55 8.34 8.49 2dmoA9 PHE 33 HA 0.09 0.09 0.42 -0.75 4.62 4.46 2dmoA9 PHE 33 HB2 0.07 -0.05 0.12 -0.04 3.15 3.24 2dmoA9 PHE 33 HB3 0.06 0.06 -0.11 -0.04 3.06 3.03 2dmoA9 PHE 33 HD2 0.07 0.04 -0.05 -0.04 7.28 7.30 2dmoA9 PHE 33 HE2 0.04 0.04 -0.01 -0.04 7.38 7.42 2dmoA9 PHE 33 HZ 0.04 0.04 -0.03 -0.04 7.32 7.33 2dmoA9 VAL 34 H 0.21 0.62 0.09 -0.55 8.24 8.61 2dmoA9 VAL 34 HA 0.07 0.16 0.74 -0.75 4.13 4.34 2dmoA9 VAL 34 HB 0.09 -0.07 0.21 -0.04 2.12 2.31 2dmoA9 VAL 34 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.69 2dmoA9 VAL 34 HG23 -0.17 0.03 -0.05 -0.04 0.95 0.72 2dmoA9 LEU 35 H 0.07 0.70 0.34 -0.55 8.37 8.94 2dmoA9 LEU 35 HA 0.06 0.06 0.61 -0.75 4.35 4.33 2dmoA9 LEU 35 HB2 0.04 -0.07 0.16 -0.04 1.64 1.73 2dmoA9 LEU 35 HB3 0.04 -0.02 0.01 -0.04 1.64 1.62 2dmoA9 LEU 35 HG 0.08 0.09 -0.13 -0.04 1.64 1.64 2dmoA9 LEU 35 HD13 0.05 0.02 -0.12 -0.04 0.93 0.84 2dmoA9 LEU 35 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.76 2dmoA9 LYS 36 H 0.04 0.26 0.26 -0.55 8.42 8.42 2dmoA9 LYS 36 HA 0.03 0.17 0.76 -0.75 4.32 4.53 2dmoA9 LYS 36 HB2 0.03 -0.03 0.01 -0.04 1.87 1.83 2dmoA9 LYS 36 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 2dmoA9 LYS 36 HG2 0.02 0.24 -0.23 -0.04 1.46 1.44 2dmoA9 LYS 36 HG3 0.03 -0.08 -0.33 -0.04 1.46 1.03 2dmoA9 LYS 36 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 2dmoA9 LYS 36 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 2dmoA9 LYS 36 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 2dmoA9 LYS 36 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2dmoA9 LYS 37 H 0.02 0.20 0.10 -0.55 8.42 8.18 2dmoA9 LYS 37 HA 0.02 0.05 0.88 -0.75 4.32 4.51 2dmoA9 LYS 37 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.88 2dmoA9 LYS 37 HB3 0.00 0.01 0.19 -0.04 1.79 1.95 2dmoA9 LYS 37 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.38 2dmoA9 LYS 37 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.36 2dmoA9 LYS 37 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 2dmoA9 LYS 37 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 2dmoA9 LYS 37 HE2 -0.11 0.00 -0.09 -0.04 2.99 2.75 2dmoA9 LYS 37 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.80 2dmoA9 GLY 38 H 0.06 0.22 0.29 -0.55 8.43 8.45 2dmoA9 GLY 38 HA2 0.05 0.04 0.53 -0.51 4.01 4.12 2dmoA9 GLY 38 HA3 0.09 0.12 0.42 -0.51 4.01 4.13 2dmoA9 ASN 39 H 0.07 0.09 0.14 -0.55 8.53 8.29 2dmoA9 ASN 39 HA 0.02 0.15 0.64 -0.75 4.76 4.81 2dmoA9 ASN 39 HB2 0.03 -0.11 0.18 -0.04 2.88 2.94 2dmoA9 ASN 39 HB3 0.03 0.07 0.10 -0.04 2.79 2.94 2dmoA9 ASN 39 HD21 0.04 -0.00 0.09 -0.04 7.03 7.12 2dmoA9 ASN 39 HD22 0.04 0.04 0.02 -0.04 7.74 7.80 2dmoA9 ASP 40 H 0.01 0.16 0.15 -0.55 8.40 8.17 2dmoA9 ASP 40 HA -0.04 0.04 0.31 -0.75 4.63 4.19 2dmoA9 ASP 40 HB2 0.29 0.14 -0.34 -0.04 2.71 2.77 2dmoA9 ASP 40 HB3 0.17 0.04 0.17 -0.04 2.70 3.04 2dmoA9 ASN 41 H -0.10 0.03 -0.32 -0.55 8.53 7.60 2dmoA9 ASN 41 HA -0.18 -0.00 0.22 -0.75 4.76 4.05 2dmoA9 ASN 41 HB2 -0.46 0.22 -0.23 -0.04 2.88 2.36 2dmoA9 ASN 41 HB3 -0.42 -0.13 0.25 -0.04 2.79 2.46 2dmoA9 ASN 41 HD21 -0.31 -0.01 0.03 -0.04 7.03 6.70 2dmoA9 ASN 41 HD22 -0.21 0.04 0.01 -0.04 7.74 7.54 2dmoA9 TRP 42 H 0.06 0.30 -0.63 -0.55 7.97 7.15 2dmoA9 TRP 42 HA -0.01 0.17 0.80 -0.75 4.62 4.83 2dmoA9 TRP 42 HB2 -0.01 0.20 0.02 -0.04 3.23 3.39 2dmoA9 TRP 42 HB3 -0.00 -0.07 -0.06 -0.04 3.23 3.05 2dmoA9 TRP 42 HD1 -0.02 -0.06 -0.06 -0.04 7.22 7.04 2dmoA9 TRP 42 HE1 -0.02 -0.06 -0.04 -0.04 10.20 10.03 2dmoA9 TRP 42 HE3 0.02 -0.04 -0.18 -0.04 7.59 7.34 2dmoA9 TRP 42 HZ2 -0.03 -0.04 -0.05 -0.04 7.44 7.29 2dmoA9 TRP 42 HZ3 0.08 0.12 -0.30 -0.04 7.13 6.99 2dmoA9 TRP 42 HH2 0.07 -0.03 -0.06 -0.04 7.19 7.12 2dmoA9 ALA 43 H 0.19 0.72 0.18 -0.55 8.40 8.94 2dmoA9 ALA 43 HA 0.08 -0.05 1.04 -0.75 4.34 4.65 2dmoA9 ALA 43 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 2dmoA9 THR 44 H 0.06 0.63 0.43 -0.55 8.28 8.85 2dmoA9 THR 44 HA 0.07 0.40 1.01 -0.75 4.39 5.12 2dmoA9 THR 44 HB 0.04 -0.28 0.29 -0.04 4.32 4.34 2dmoA9 THR 44 HG23 0.03 0.03 0.07 -0.04 1.22 1.32 2dmoA9 VAL 45 H 0.07 0.37 0.26 -0.55 8.24 8.39 2dmoA9 VAL 45 HA 0.09 0.26 1.02 -0.75 4.13 4.74 2dmoA9 VAL 45 HB 0.07 -0.06 -0.09 -0.04 2.12 2.00 2dmoA9 VAL 45 HG13 0.03 0.02 -0.36 -0.04 0.97 0.62 2dmoA9 VAL 45 HG23 0.06 0.01 -0.25 -0.04 0.95 0.73 2dmoA9 MET 46 H 0.16 0.27 0.20 -0.55 8.47 8.55 2dmoA9 MET 46 HA 0.14 0.40 0.91 -0.75 4.52 5.21 2dmoA9 MET 46 HB2 0.24 0.01 0.09 -0.04 2.15 2.45 2dmoA9 MET 46 HB3 0.17 -0.11 -0.06 -0.04 2.03 1.99 2dmoA9 MET 46 HG2 0.09 0.09 -0.13 -0.04 2.63 2.63 2dmoA9 MET 46 HG3 0.10 -0.01 -0.34 -0.04 2.56 2.27 2dmoA9 MET 46 HE3 0.04 -0.03 -0.17 -0.04 2.10 1.91 2dmoA9 PHE 47 H 0.20 0.51 0.24 -0.55 8.34 8.74 2dmoA9 PHE 47 HA 0.07 0.13 0.93 -0.75 4.62 5.00 2dmoA9 PHE 47 HB2 0.03 0.02 -0.16 -0.04 3.15 2.99 2dmoA9 PHE 47 HB3 0.03 0.05 0.12 -0.04 3.06 3.22 2dmoA9 PHE 47 HD2 0.01 0.08 0.14 -0.04 7.28 7.47 2dmoA9 PHE 47 HE2 -0.00 -0.01 0.06 -0.04 7.38 7.38 2dmoA9 PHE 47 HZ 0.00 -0.03 0.02 -0.04 7.32 7.28 2dmoA9 ASN 48 H -0.16 0.22 0.16 -0.55 8.53 8.20 2dmoA9 ASN 48 HA -0.16 0.05 0.35 -0.75 4.76 4.24 2dmoA9 ASN 48 HB2 -0.62 -0.03 -0.15 -0.04 2.88 2.03 2dmoA9 ASN 48 HB3 -0.18 0.16 0.14 -0.04 2.79 2.88 2dmoA9 ASN 48 HD21 -0.22 0.01 0.01 -0.04 7.03 6.79 2dmoA9 ASN 48 HD22 -0.11 -0.01 0.04 -0.04 7.74 7.61 2dmoA9 GLY 49 H 0.03 -0.04 -0.40 -0.55 8.43 7.48 2dmoA9 GLY 49 HA2 0.03 -0.02 0.21 -0.51 4.01 3.72 2dmoA9 GLY 49 HA3 -0.00 0.16 0.58 -0.51 4.01 4.23 2dmoA9 GLN 50 H 0.07 -0.06 -0.19 -0.55 8.47 7.74 2dmoA9 GLN 50 HA 0.04 0.16 0.96 -0.75 4.36 4.77 2dmoA9 GLN 50 HB2 0.09 0.19 0.16 -0.04 2.15 2.54 2dmoA9 GLN 50 HB3 0.06 0.04 -0.01 -0.04 2.02 2.07 2dmoA9 GLN 50 HG2 0.02 0.04 -0.03 -0.04 2.40 2.39 2dmoA9 GLN 50 HG3 0.01 0.07 -0.27 -0.04 2.39 2.16 2dmoA9 GLN 50 HE21 0.08 0.05 0.01 -0.04 6.97 7.07 2dmoA9 GLN 50 HE22 0.05 -0.04 0.01 -0.04 7.69 7.67 2dmoA9 LYS 51 H 0.04 0.17 0.16 -0.55 8.42 8.23 2dmoA9 LYS 51 HA 0.07 0.33 0.92 -0.75 4.32 4.88 2dmoA9 LYS 51 HB2 0.03 -0.05 0.08 -0.04 1.87 1.89 2dmoA9 LYS 51 HB3 0.02 -0.01 0.11 -0.04 1.79 1.87 2dmoA9 LYS 51 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.41 2dmoA9 LYS 51 HG3 0.05 0.15 0.13 -0.04 1.46 1.74 2dmoA9 LYS 51 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.61 2dmoA9 LYS 51 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2dmoA9 LYS 51 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2dmoA9 LYS 51 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2dmoA9 GLY 52 H 0.06 0.38 0.34 -0.55 8.43 8.66 2dmoA9 GLY 52 HA2 0.00 0.20 0.64 -0.51 4.01 4.34 2dmoA9 GLY 52 HA3 0.04 -0.00 0.39 -0.51 4.01 3.93 2dmoA9 LEU 53 H 0.02 0.10 0.22 -0.55 8.37 8.16 2dmoA9 LEU 53 HA 0.13 0.39 1.03 -0.75 4.35 5.15 2dmoA9 LEU 53 HB2 -0.36 -0.06 0.01 -0.04 1.64 1.20 2dmoA9 LEU 53 HB3 0.06 0.01 -0.05 -0.04 1.64 1.62 2dmoA9 LEU 53 HG -0.12 -0.08 -0.37 -0.04 1.64 1.02 2dmoA9 LEU 53 HD13 -0.49 -0.01 -0.10 -0.04 0.93 0.28 2dmoA9 LEU 53 HD23 -0.03 0.04 -0.20 -0.04 0.89 0.65 2dmoA9 VAL 54 H 0.31 0.60 0.32 -0.55 8.24 8.92 2dmoA9 VAL 54 HA 0.44 0.14 0.71 -0.75 4.13 4.66 2dmoA9 VAL 54 HB 0.13 0.10 -0.00 -0.04 2.12 2.30 2dmoA9 VAL 54 HG13 0.14 0.01 -0.08 -0.04 0.97 0.99 2dmoA9 VAL 54 HG23 0.08 -0.04 -0.21 -0.04 0.95 0.74 2dmoA9 PRO 55 HA -0.26 0.35 0.56 -0.51 4.44 4.58 2dmoA9 PRO 55 HB2 -0.16 -0.16 -0.01 -0.04 2.28 1.91 2dmoA9 PRO 55 HB3 -0.28 0.10 0.14 -0.04 2.02 1.94 2dmoA9 PRO 55 HG2 0.26 0.05 0.10 -0.04 2.03 2.39 2dmoA9 PRO 55 HG3 0.33 0.02 0.08 -0.04 2.03 2.42 2dmoA9 PRO 55 HD2 0.21 0.17 0.22 -0.04 3.68 4.24 2dmoA9 PRO 55 HD3 0.21 0.14 0.18 -0.04 3.65 4.13 2dmoA9 CYS 56 H -0.17 0.14 0.14 -0.55 8.50 8.07 2dmoA9 CYS 56 HA -0.09 0.20 0.46 -0.75 4.58 4.40 2dmoA9 CYS 56 HB2 -0.09 0.01 0.00 -0.04 2.97 2.85 2dmoA9 CYS 56 HB3 -0.12 -0.03 0.02 -0.04 2.97 2.80 2dmoA9 ASN 57 H -0.25 0.02 0.01 -0.55 8.53 7.77 2dmoA9 ASN 57 HA -0.20 0.10 0.37 -0.75 4.76 4.28 2dmoA9 ASN 57 HB2 -0.55 -0.06 0.08 -0.04 2.88 2.32 2dmoA9 ASN 57 HB3 -0.57 0.06 -0.00 -0.04 2.79 2.24 2dmoA9 ASN 57 HD21 -0.31 0.00 0.03 -0.04 7.03 6.72 2dmoA9 ASN 57 HD22 -0.19 0.01 0.02 -0.04 7.74 7.54 2dmoA9 TYR 58 H -0.19 0.01 -0.81 -0.55 8.29 6.75 2dmoA9 TYR 58 HA -0.16 0.21 0.82 -0.75 4.56 4.68 2dmoA9 TYR 58 HB2 -0.05 0.05 0.07 -0.04 3.06 3.09 2dmoA9 TYR 58 HB3 -0.10 -0.01 0.13 -0.04 2.98 2.97 2dmoA9 TYR 58 HD2 -0.13 0.11 0.05 -0.04 7.15 7.14 2dmoA9 TYR 58 HE2 -0.09 0.03 -0.03 -0.04 6.85 6.72 2dmoA9 LEU 59 H -0.02 0.41 -0.37 -0.55 8.37 7.85 2dmoA9 LEU 59 HA 0.04 0.10 0.68 -0.75 4.35 4.41 2dmoA9 LEU 59 HB2 -0.03 0.12 -0.02 -0.04 1.64 1.68 2dmoA9 LEU 59 HB3 0.07 -0.08 -0.07 -0.04 1.64 1.52 2dmoA9 LEU 59 HG 0.01 0.12 -0.52 -0.04 1.64 1.20 2dmoA9 LEU 59 HD13 -0.09 -0.03 -0.21 -0.04 0.93 0.56 2dmoA9 LEU 59 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2dmoA9 GLU 60 H 0.11 0.29 0.17 -0.55 8.60 8.62 2dmoA9 GLU 60 HA 0.06 0.22 0.94 -0.75 4.29 4.76 2dmoA9 GLU 60 HB2 0.02 -0.01 -0.10 -0.04 2.09 1.96 2dmoA9 GLU 60 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2dmoA9 GLU 60 HG2 -0.01 -0.04 -0.09 -0.04 2.34 2.16 2dmoA9 GLU 60 HG3 -0.03 0.13 -0.17 -0.04 2.34 2.24 2dmoA9 PRO 61 HA -0.90 0.05 0.52 -0.51 4.44 3.60 2dmoA9 PRO 61 HB2 -0.12 0.05 0.00 -0.04 2.28 2.17 2dmoA9 PRO 61 HB3 -0.09 0.00 0.08 -0.04 2.02 1.97 2dmoA9 PRO 61 HG2 -0.04 0.05 0.15 -0.04 2.03 2.15 2dmoA9 PRO 61 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2dmoA9 PRO 61 HD2 -0.00 0.11 0.24 -0.04 3.68 3.98 2dmoA9 PRO 61 HD3 0.06 0.17 0.16 -0.04 3.65 3.99 2dmoA9 VAL 62 H -0.37 0.42 0.43 -0.55 8.24 8.17 2dmoA9 VAL 62 HA -0.08 0.16 0.65 -0.75 4.13 4.10 2dmoA9 VAL 62 HB -0.10 -0.06 -0.01 -0.04 2.12 1.91 2dmoA9 VAL 62 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.73 2dmoA9 VAL 62 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.64 2dmoA9 SER 63 H -0.12 0.22 0.20 -0.55 8.46 8.22 2dmoA9 SER 63 HA -0.02 -0.02 0.38 -0.75 4.49 4.08 2dmoA9 SER 63 HB2 -0.05 -0.06 -0.32 -0.04 3.95 3.48 2dmoA9 SER 63 HB3 -0.02 0.16 0.25 -0.04 3.93 4.27 2dmoA9 GLY 64 H -0.00 -0.07 -0.03 -0.55 8.43 7.78 2dmoA9 GLY 64 HA2 0.01 0.18 0.60 -0.51 4.01 4.28 2dmoA9 GLY 64 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 2dmoA9 PRO 65 HA 0.04 0.11 0.37 -0.51 4.44 4.45 2dmoA9 PRO 65 HB2 0.04 -0.04 0.01 -0.04 2.28 2.25 2dmoA9 PRO 65 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2dmoA9 PRO 65 HG2 0.05 -0.00 -0.04 -0.04 2.03 2.00 2dmoA9 PRO 65 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 2dmoA9 PRO 65 HD2 0.03 0.07 0.16 -0.04 3.68 3.91 2dmoA9 PRO 65 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 2dmoA9 SER 66 H 0.05 0.14 0.01 -0.55 8.46 8.11 2dmoA9 SER 66 HA 0.12 0.25 0.84 -0.75 4.49 4.94 2dmoA9 SER 66 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 2dmoA9 SER 66 HB3 -0.02 0.08 -0.08 -0.04 3.93 3.87 2dmoA9 SER 67 H 0.14 0.27 -0.19 -0.55 8.46 8.13 2dmoA9 SER 67 HA 0.04 0.09 0.75 -0.75 4.49 4.61 2dmoA9 SER 67 HB2 0.06 0.05 -0.02 -0.04 3.95 4.00 2dmoA9 SER 67 HB3 0.05 -0.00 -0.01 -0.04 3.93 3.93 2dmoA9 GLY 68 H 0.01 0.17 0.02 -0.55 8.43 8.09 2dmoA9 GLY 68 HA2 0.03 0.13 0.30 -0.51 4.01 3.95 2dmoA9 GLY 68 HA3 -0.02 0.08 0.09 -0.51 4.01 3.65