============================================================================= 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 5.595 4.788 -1.361 -99.200 -91.000 PHE 14 1.000 14.629 -7.539 -2.792 -99.200 -91.000 PHE 16 1.000 5.623 -8.043 0.487 -99.200 -91.000 PHE 33 1.000 -2.436 6.321 -7.505 -99.200 -91.000 TRP 42 1.040 1.688 -4.600 8.635 -99.200 -91.000 TRP6 42 1.020 1.908 -5.705 6.562 -99.200 -91.000 PHE 47 1.000 -3.499 -1.876 -8.687 -99.200 -91.000 TYR 58 0.840 10.588 -6.687 1.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA17 GLY 1 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 2dmoA17 GLY 1 HA3 0.00 -0.02 0.19 -0.51 4.01 3.67 2dmoA17 SER 2 H 0.00 0.24 0.12 -0.55 8.46 8.27 2dmoA17 SER 2 HA 0.00 0.15 0.81 -0.75 4.49 4.70 2dmoA17 SER 2 HB2 0.01 0.05 -0.18 -0.04 3.95 3.80 2dmoA17 SER 2 HB3 0.01 0.01 -0.08 -0.04 3.93 3.84 2dmoA17 SER 3 H 0.00 0.22 0.08 -0.55 8.46 8.21 2dmoA17 SER 3 HA -0.01 0.17 0.90 -0.75 4.49 4.79 2dmoA17 SER 3 HB2 -0.01 0.07 -0.14 -0.04 3.95 3.83 2dmoA17 SER 3 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.89 2dmoA17 GLY 4 H -0.03 0.19 0.06 -0.55 8.43 8.11 2dmoA17 GLY 4 HA2 -0.03 0.09 0.67 -0.51 4.01 4.23 2dmoA17 GLY 4 HA3 -0.07 0.01 0.23 -0.51 4.01 3.67 2dmoA17 SER 5 H -0.04 0.13 0.09 -0.55 8.46 8.09 2dmoA17 SER 5 HA -0.06 0.20 0.78 -0.75 4.49 4.65 2dmoA17 SER 5 HB2 -0.03 0.04 -0.00 -0.04 3.95 3.92 2dmoA17 SER 5 HB3 -0.03 0.03 -0.01 -0.04 3.93 3.88 2dmoA17 SER 6 H -0.04 0.13 0.06 -0.55 8.46 8.06 2dmoA17 SER 6 HA -0.10 0.11 0.64 -0.75 4.49 4.39 2dmoA17 SER 6 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 2dmoA17 SER 6 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 2dmoA17 GLY 7 H -0.02 0.19 0.08 -0.55 8.43 8.13 2dmoA17 GLY 7 HA2 0.10 0.32 1.00 -0.51 4.01 4.92 2dmoA17 GLY 7 HA3 0.17 -0.05 0.06 -0.51 4.01 3.68 2dmoA17 GLU 8 H 0.14 0.45 0.21 -0.55 8.60 8.85 2dmoA17 GLU 8 HA 0.13 0.08 0.49 -0.75 4.29 4.24 2dmoA17 GLU 8 HB2 0.20 -0.02 0.19 -0.04 2.09 2.42 2dmoA17 GLU 8 HB3 0.17 0.04 0.02 -0.04 1.99 2.19 2dmoA17 GLU 8 HG2 0.09 0.00 0.05 -0.04 2.34 2.44 2dmoA17 GLU 8 HG3 0.10 -0.01 0.02 -0.04 2.34 2.41 2dmoA17 ALA 9 H 0.18 0.26 0.38 -0.55 8.40 8.67 2dmoA17 ALA 9 HA -0.00 0.10 0.27 -0.75 4.34 3.95 2dmoA17 ALA 9 HB3 -0.14 -0.00 0.06 -0.04 1.41 1.29 2dmoA17 HIS 10 H 0.08 0.48 0.40 -0.55 8.41 8.83 2dmoA17 HIS 10 HA -0.01 0.20 1.12 -0.75 4.63 5.19 2dmoA17 HIS 10 HB2 -0.01 0.04 0.09 -0.04 3.26 3.35 2dmoA17 HIS 10 HB3 -0.01 -0.06 -0.05 -0.04 3.20 3.03 2dmoA17 HIS 10 HD2 -0.01 -0.05 -0.75 -0.04 6.97 6.11 2dmoA17 HIS 10 HE1 0.02 -0.06 -0.10 -0.04 7.75 7.56 2dmoA17 ARG 11 H 0.03 0.60 0.35 -0.55 8.46 8.89 2dmoA17 ARG 11 HA 0.01 0.32 1.04 -0.75 4.34 4.95 2dmoA17 ARG 11 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.81 2dmoA17 ARG 11 HB3 0.00 -0.06 0.12 -0.04 1.80 1.82 2dmoA17 ARG 11 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.54 2dmoA17 ARG 11 HG3 0.02 0.16 -0.06 -0.04 1.67 1.74 2dmoA17 ARG 11 HD2 0.00 0.07 -0.16 -0.04 3.22 3.09 2dmoA17 ARG 11 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.04 2dmoA17 VAL 12 H 0.02 0.38 0.29 -0.55 8.24 8.38 2dmoA17 VAL 12 HA 0.07 0.20 0.57 -0.75 4.13 4.21 2dmoA17 VAL 12 HB 0.05 -0.36 0.30 -0.04 2.12 2.07 2dmoA17 VAL 12 HG13 0.16 0.04 0.06 -0.04 0.97 1.19 2dmoA17 VAL 12 HG23 0.02 0.05 0.07 -0.04 0.95 1.04 2dmoA17 LEU 13 H 0.14 0.42 0.32 -0.55 8.37 8.70 2dmoA17 LEU 13 HA 0.10 0.14 0.91 -0.75 4.35 4.75 2dmoA17 LEU 13 HB2 0.04 0.04 -0.06 -0.04 1.64 1.62 2dmoA17 LEU 13 HB3 0.18 -0.06 0.05 -0.04 1.64 1.77 2dmoA17 LEU 13 HG 0.05 0.16 -0.40 -0.04 1.64 1.41 2dmoA17 LEU 13 HD13 -0.00 -0.01 -0.26 -0.04 0.93 0.61 2dmoA17 LEU 13 HD23 0.04 0.02 -0.12 -0.04 0.89 0.78 2dmoA17 PHE 14 H 0.11 0.19 0.13 -0.55 8.34 8.23 2dmoA17 PHE 14 HA 0.03 0.04 0.30 -0.75 4.62 4.24 2dmoA17 PHE 14 HB2 0.03 0.15 -0.34 -0.04 3.15 2.95 2dmoA17 PHE 14 HB3 0.19 0.02 0.17 -0.04 3.06 3.40 2dmoA17 PHE 14 HD2 -0.05 -0.04 -0.05 -0.04 7.28 7.10 2dmoA17 PHE 14 HE2 -0.07 0.01 -0.01 -0.04 7.38 7.27 2dmoA17 PHE 14 HZ -0.07 0.00 -0.01 -0.04 7.32 7.20 2dmoA17 GLY 15 H 0.14 -0.03 -0.58 -0.55 8.43 7.41 2dmoA17 GLY 15 HA2 0.10 -0.07 0.17 -0.51 4.01 3.69 2dmoA17 GLY 15 HA3 0.08 0.05 0.28 -0.51 4.01 3.91 2dmoA17 PHE 16 H 0.31 0.08 -0.18 -0.55 8.34 8.00 2dmoA17 PHE 16 HA 0.10 0.08 0.50 -0.75 4.62 4.54 2dmoA17 PHE 16 HB2 0.25 0.15 0.12 -0.04 3.15 3.64 2dmoA17 PHE 16 HB3 0.09 -0.03 0.12 -0.04 3.06 3.21 2dmoA17 PHE 16 HD2 -0.02 0.04 -0.10 -0.04 7.28 7.15 2dmoA17 PHE 16 HE2 -0.21 -0.01 -0.04 -0.04 7.38 7.07 2dmoA17 PHE 16 HZ -0.10 -0.02 -0.04 -0.04 7.32 7.12 2dmoA17 VAL 17 H -0.34 0.18 0.11 -0.55 8.24 7.65 2dmoA17 VAL 17 HA -0.03 0.25 0.80 -0.75 4.13 4.40 2dmoA17 VAL 17 HB -0.12 -0.04 0.20 -0.04 2.12 2.12 2dmoA17 VAL 17 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 2dmoA17 VAL 17 HG23 -0.02 0.06 -0.15 -0.04 0.95 0.80 2dmoA17 PRO 18 HA -0.03 0.01 0.33 -0.51 4.44 4.24 2dmoA17 PRO 18 HB2 0.11 0.01 -0.14 -0.04 2.28 2.21 2dmoA17 PRO 18 HB3 0.37 -0.03 -0.00 -0.04 2.02 2.32 2dmoA17 PRO 18 HG2 0.06 0.15 0.02 -0.04 2.03 2.22 2dmoA17 PRO 18 HG3 0.19 0.04 -0.02 -0.04 2.03 2.21 2dmoA17 PRO 18 HD2 0.05 0.07 0.15 -0.04 3.68 3.91 2dmoA17 PRO 18 HD3 0.30 0.15 -0.32 -0.04 3.65 3.73 2dmoA17 GLU 19 H -0.07 0.29 0.22 -0.55 8.60 8.50 2dmoA17 GLU 19 HA -0.02 0.17 0.80 -0.75 4.29 4.48 2dmoA17 GLU 19 HB2 -0.04 0.06 0.01 -0.04 2.09 2.07 2dmoA17 GLU 19 HB3 -0.04 -0.03 0.23 -0.04 1.99 2.10 2dmoA17 GLU 19 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.15 2dmoA17 GLU 19 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 2dmoA17 THR 20 H -0.02 0.55 0.03 -0.55 8.28 8.29 2dmoA17 THR 20 HA -0.03 0.07 0.54 -0.75 4.39 4.22 2dmoA17 THR 20 HB -0.07 -0.24 -0.01 -0.04 4.32 3.96 2dmoA17 THR 20 HG23 -0.03 0.02 0.07 -0.04 1.22 1.24 2dmoA17 LYS 21 H -0.04 0.13 0.12 -0.55 8.42 8.09 2dmoA17 LYS 21 HA -0.03 0.10 0.35 -0.75 4.32 3.99 2dmoA17 LYS 21 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 2dmoA17 LYS 21 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.85 2dmoA17 LYS 21 HG2 -0.06 0.08 -0.29 -0.04 1.46 1.15 2dmoA17 LYS 21 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.38 2dmoA17 LYS 21 HD2 -0.04 0.02 0.12 -0.04 1.69 1.75 2dmoA17 LYS 21 HD3 -0.07 -0.22 0.05 -0.04 1.68 1.41 2dmoA17 LYS 21 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.91 2dmoA17 LYS 21 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 2dmoA17 GLU 22 H -0.08 -0.11 -0.48 -0.55 8.60 7.38 2dmoA17 GLU 22 HA -0.09 0.16 0.62 -0.75 4.29 4.23 2dmoA17 GLU 22 HB2 -0.20 -0.10 0.10 -0.04 2.09 1.85 2dmoA17 GLU 22 HB3 -0.23 -0.02 -0.02 -0.04 1.99 1.68 2dmoA17 GLU 22 HG2 -0.13 0.04 -0.03 -0.04 2.34 2.18 2dmoA17 GLU 22 HG3 -0.10 -0.04 -0.09 -0.04 2.34 2.07 2dmoA17 GLU 23 H -0.16 -0.06 -0.03 -0.55 8.60 7.80 2dmoA17 GLU 23 HA -0.08 -0.21 0.50 -0.75 4.29 3.75 2dmoA17 GLU 23 HB2 -0.02 -0.11 -0.10 -0.04 2.09 1.83 2dmoA17 GLU 23 HB3 0.07 0.22 -0.01 -0.04 1.99 2.23 2dmoA17 GLU 23 HG2 0.04 0.03 -0.11 -0.04 2.34 2.26 2dmoA17 GLU 23 HG3 -0.44 -0.14 -0.03 -0.04 2.34 1.69 2dmoA17 LEU 24 H 0.02 -0.02 0.11 -0.55 8.37 7.92 2dmoA17 LEU 24 HA 0.02 0.10 0.55 -0.75 4.35 4.26 2dmoA17 LEU 24 HB2 0.04 0.12 -0.28 -0.04 1.64 1.48 2dmoA17 LEU 24 HB3 0.04 -0.10 -0.05 -0.04 1.64 1.50 2dmoA17 LEU 24 HG 0.03 0.17 -0.41 -0.04 1.64 1.38 2dmoA17 LEU 24 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.93 2dmoA17 LEU 24 HD23 0.16 -0.00 -0.17 -0.04 0.89 0.84 2dmoA17 GLN 25 H 0.01 0.07 0.17 -0.55 8.47 8.18 2dmoA17 GLN 25 HA -0.00 0.22 0.37 -0.75 4.36 4.19 2dmoA17 GLN 25 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 2dmoA17 GLN 25 HB3 -0.00 -0.01 -0.04 -0.04 2.02 1.93 2dmoA17 GLN 25 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.28 2dmoA17 GLN 25 HG3 -0.00 0.11 0.17 -0.04 2.39 2.62 2dmoA17 GLN 25 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.90 2dmoA17 GLN 25 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.57 2dmoA17 VAL 26 H -0.03 0.16 0.15 -0.55 8.24 7.98 2dmoA17 VAL 26 HA -0.24 0.12 0.63 -0.75 4.13 3.89 2dmoA17 VAL 26 HB -0.27 -0.13 0.11 -0.04 2.12 1.79 2dmoA17 VAL 26 HG13 -0.33 0.04 -0.34 -0.04 0.97 0.30 2dmoA17 VAL 26 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 2dmoA17 MET 27 H -0.19 0.11 0.11 -0.55 8.47 7.95 2dmoA17 MET 27 HA -0.02 0.24 0.85 -0.75 4.52 4.83 2dmoA17 MET 27 HB2 -0.02 -0.06 0.01 -0.04 2.15 2.04 2dmoA17 MET 27 HB3 0.00 0.10 -0.10 -0.04 2.03 2.00 2dmoA17 MET 27 HG2 0.01 0.05 -0.02 -0.04 2.63 2.63 2dmoA17 MET 27 HG3 0.02 -0.03 -0.18 -0.04 2.56 2.33 2dmoA17 MET 27 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 2dmoA17 PRO 28 HA 0.04 -0.03 0.37 -0.51 4.44 4.32 2dmoA17 PRO 28 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 2dmoA17 PRO 28 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 2dmoA17 PRO 28 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 2dmoA17 PRO 28 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2dmoA17 PRO 28 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 2dmoA17 PRO 28 HD3 0.00 0.19 0.13 -0.04 3.65 3.93 2dmoA17 GLY 29 H 0.03 0.09 0.23 -0.55 8.43 8.24 2dmoA17 GLY 29 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 2dmoA17 GLY 29 HA3 0.01 0.12 0.66 -0.51 4.01 4.29 2dmoA17 ASN 30 H -0.01 0.09 0.15 -0.55 8.53 8.21 2dmoA17 ASN 30 HA 0.02 0.22 0.86 -0.75 4.76 5.10 2dmoA17 ASN 30 HB2 -0.10 0.14 0.08 -0.04 2.88 2.96 2dmoA17 ASN 30 HB3 -0.09 0.04 0.12 -0.04 2.79 2.82 2dmoA17 ASN 30 HD21 0.12 0.01 -0.03 -0.04 7.03 7.09 2dmoA17 ASN 30 HD22 0.19 0.03 0.05 -0.04 7.74 7.97 2dmoA17 ILE 31 H 0.06 0.14 0.20 -0.55 8.25 8.10 2dmoA17 ILE 31 HA -0.05 0.40 1.06 -0.75 4.18 4.84 2dmoA17 ILE 31 HB -0.07 -0.04 0.09 -0.04 1.89 1.83 2dmoA17 ILE 31 HG12 0.00 -0.06 -0.12 -0.04 1.49 1.27 2dmoA17 ILE 31 HG13 -0.03 0.01 -0.05 -0.04 1.21 1.10 2dmoA17 ILE 31 HG23 -0.26 0.00 -0.08 -0.04 0.93 0.55 2dmoA17 ILE 31 HD13 -0.03 0.06 -0.18 -0.04 0.88 0.69 2dmoA17 VAL 32 H -0.09 0.41 0.27 -0.55 8.24 8.29 2dmoA17 VAL 32 HA 0.01 0.20 0.89 -0.75 4.13 4.47 2dmoA17 VAL 32 HB 0.05 -0.04 -0.07 -0.04 2.12 2.01 2dmoA17 VAL 32 HG13 -0.15 0.02 -0.31 -0.04 0.97 0.49 2dmoA17 VAL 32 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 2dmoA17 PHE 33 H -0.02 0.31 0.19 -0.55 8.34 8.26 2dmoA17 PHE 33 HA 0.10 0.08 0.17 -0.75 4.62 4.22 2dmoA17 PHE 33 HB2 0.07 -0.05 0.07 -0.04 3.15 3.21 2dmoA17 PHE 33 HB3 0.06 -0.03 -0.07 -0.04 3.06 2.99 2dmoA17 PHE 33 HD2 0.07 0.14 0.07 -0.04 7.28 7.51 2dmoA17 PHE 33 HE2 0.03 0.01 0.02 -0.04 7.38 7.39 2dmoA17 PHE 33 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 2dmoA17 VAL 34 H 0.22 0.32 -0.33 -0.55 8.24 7.90 2dmoA17 VAL 34 HA 0.10 0.23 0.81 -0.75 4.13 4.51 2dmoA17 VAL 34 HB 0.14 -0.06 0.13 -0.04 2.12 2.28 2dmoA17 VAL 34 HG13 0.00 0.00 -0.25 -0.04 0.97 0.69 2dmoA17 VAL 34 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 2dmoA17 LEU 35 H 0.07 0.70 0.22 -0.55 8.37 8.82 2dmoA17 LEU 35 HA 0.06 0.15 0.81 -0.75 4.35 4.62 2dmoA17 LEU 35 HB2 0.05 -0.12 0.13 -0.04 1.64 1.65 2dmoA17 LEU 35 HB3 0.04 0.00 0.00 -0.04 1.64 1.65 2dmoA17 LEU 35 HG 0.09 0.07 -0.27 -0.04 1.64 1.48 2dmoA17 LEU 35 HD13 0.05 0.03 -0.13 -0.04 0.93 0.83 2dmoA17 LEU 35 HD23 0.06 0.01 -0.18 -0.04 0.89 0.73 2dmoA17 LYS 36 H 0.04 0.11 0.24 -0.55 8.42 8.26 2dmoA17 LYS 36 HA 0.03 0.25 0.96 -0.75 4.32 4.81 2dmoA17 LYS 36 HB2 0.03 0.07 -0.02 -0.04 1.87 1.90 2dmoA17 LYS 36 HB3 0.03 -0.06 0.10 -0.04 1.79 1.82 2dmoA17 LYS 36 HG2 0.03 -0.06 -0.29 -0.04 1.46 1.09 2dmoA17 LYS 36 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.41 2dmoA17 LYS 36 HD2 0.02 0.03 -0.05 -0.04 1.69 1.64 2dmoA17 LYS 36 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2dmoA17 LYS 36 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 2dmoA17 LYS 36 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 2dmoA17 LYS 37 H 0.03 0.22 0.10 -0.55 8.42 8.21 2dmoA17 LYS 37 HA 0.01 0.07 0.89 -0.75 4.32 4.54 2dmoA17 LYS 37 HB2 0.02 -0.01 0.20 -0.04 1.87 2.03 2dmoA17 LYS 37 HB3 0.00 0.09 0.07 -0.04 1.79 1.92 2dmoA17 LYS 37 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.33 2dmoA17 LYS 37 HG3 0.03 0.01 -0.11 -0.04 1.46 1.34 2dmoA17 LYS 37 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.67 2dmoA17 LYS 37 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 2dmoA17 LYS 37 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 2dmoA17 LYS 37 HE3 0.08 0.00 -0.05 -0.04 2.99 2.98 2dmoA17 GLY 38 H 0.05 0.15 0.08 -0.55 8.43 8.16 2dmoA17 GLY 38 HA2 0.05 0.05 0.33 -0.51 4.01 3.93 2dmoA17 GLY 38 HA3 0.09 0.21 0.35 -0.51 4.01 4.15 2dmoA17 ASN 39 H 0.06 0.05 0.19 -0.55 8.53 8.28 2dmoA17 ASN 39 HA 0.00 0.29 0.93 -0.75 4.76 5.23 2dmoA17 ASN 39 HB2 0.01 0.04 0.09 -0.04 2.88 2.98 2dmoA17 ASN 39 HB3 0.02 0.06 0.02 -0.04 2.79 2.85 2dmoA17 ASN 39 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 2dmoA17 ASN 39 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 2dmoA17 ASP 40 H 0.08 -0.01 0.09 -0.55 8.40 8.01 2dmoA17 ASP 40 HA -0.02 0.24 0.67 -0.75 4.63 4.77 2dmoA17 ASP 40 HB2 0.25 -0.02 0.14 -0.04 2.71 3.04 2dmoA17 ASP 40 HB3 0.13 0.07 0.16 -0.04 2.70 3.01 2dmoA17 ASN 41 H -0.09 0.36 -0.76 -0.55 8.53 7.49 2dmoA17 ASN 41 HA -0.20 0.02 0.20 -0.75 4.76 4.02 2dmoA17 ASN 41 HB2 -0.26 0.05 -0.15 -0.04 2.88 2.47 2dmoA17 ASN 41 HB3 -0.62 0.17 0.08 -0.04 2.79 2.38 2dmoA17 ASN 41 HD21 -0.19 0.10 0.02 -0.04 7.03 6.92 2dmoA17 ASN 41 HD22 -0.19 -0.08 0.07 -0.04 7.74 7.51 2dmoA17 TRP 42 H 0.04 -0.06 -0.62 -0.55 7.97 6.78 2dmoA17 TRP 42 HA -0.05 0.33 0.80 -0.75 4.62 4.95 2dmoA17 TRP 42 HB2 -0.02 -0.14 -0.03 -0.04 3.23 2.99 2dmoA17 TRP 42 HB3 -0.02 -0.02 -0.03 -0.04 3.23 3.11 2dmoA17 TRP 42 HD1 -0.02 -0.09 -0.04 -0.04 7.22 7.03 2dmoA17 TRP 42 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.07 2dmoA17 TRP 42 HE3 -0.04 -0.04 -0.19 -0.04 7.59 7.29 2dmoA17 TRP 42 HZ2 0.00 -0.01 -0.05 -0.04 7.44 7.34 2dmoA17 TRP 42 HZ3 0.02 0.04 -0.24 -0.04 7.13 6.90 2dmoA17 TRP 42 HH2 0.08 0.00 -0.08 -0.04 7.19 7.14 2dmoA17 ALA 43 H 0.13 0.85 0.17 -0.55 8.40 9.01 2dmoA17 ALA 43 HA 0.07 -0.11 0.97 -0.75 4.34 4.52 2dmoA17 ALA 43 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 2dmoA17 THR 44 H 0.05 0.46 0.36 -0.55 8.28 8.60 2dmoA17 THR 44 HA 0.05 0.23 0.67 -0.75 4.39 4.58 2dmoA17 THR 44 HB 0.04 -0.29 0.28 -0.04 4.32 4.31 2dmoA17 THR 44 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 2dmoA17 VAL 45 H 0.06 0.55 0.40 -0.55 8.24 8.70 2dmoA17 VAL 45 HA 0.10 0.22 0.97 -0.75 4.13 4.66 2dmoA17 VAL 45 HB 0.09 -0.09 -0.08 -0.04 2.12 2.00 2dmoA17 VAL 45 HG13 0.03 0.00 -0.40 -0.04 0.97 0.56 2dmoA17 VAL 45 HG23 0.06 0.04 -0.13 -0.04 0.95 0.88 2dmoA17 MET 46 H 0.18 0.29 0.16 -0.55 8.47 8.55 2dmoA17 MET 46 HA 0.15 0.42 0.88 -0.75 4.52 5.21 2dmoA17 MET 46 HB2 0.24 0.01 0.02 -0.04 2.15 2.38 2dmoA17 MET 46 HB3 0.16 -0.13 -0.07 -0.04 2.03 1.94 2dmoA17 MET 46 HG2 0.09 0.15 -0.14 -0.04 2.63 2.69 2dmoA17 MET 46 HG3 0.10 -0.01 -0.39 -0.04 2.56 2.23 2dmoA17 MET 46 HE3 0.05 -0.03 -0.27 -0.04 2.10 1.80 2dmoA17 PHE 47 H 0.20 0.32 0.18 -0.55 8.34 8.49 2dmoA17 PHE 47 HA 0.11 0.06 0.78 -0.75 4.62 4.81 2dmoA17 PHE 47 HB2 0.05 0.03 -0.25 -0.04 3.15 2.93 2dmoA17 PHE 47 HB3 0.04 0.07 0.06 -0.04 3.06 3.19 2dmoA17 PHE 47 HD2 0.02 0.06 0.11 -0.04 7.28 7.42 2dmoA17 PHE 47 HE2 -0.00 0.04 0.08 -0.04 7.38 7.47 2dmoA17 PHE 47 HZ 0.01 -0.05 0.04 -0.04 7.32 7.29 2dmoA17 ASN 48 H -0.21 0.17 0.12 -0.55 8.53 8.06 2dmoA17 ASN 48 HA -0.12 0.03 0.33 -0.75 4.76 4.24 2dmoA17 ASN 48 HB2 -0.31 -0.04 -0.12 -0.04 2.88 2.37 2dmoA17 ASN 48 HB3 -0.03 0.19 0.07 -0.04 2.79 2.97 2dmoA17 ASN 48 HD21 -0.00 0.05 0.06 -0.04 7.03 7.09 2dmoA17 ASN 48 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 2dmoA17 GLY 49 H 0.03 -0.08 -0.37 -0.55 8.43 7.46 2dmoA17 GLY 49 HA2 0.03 -0.05 0.18 -0.51 4.01 3.66 2dmoA17 GLY 49 HA3 0.01 0.16 0.53 -0.51 4.01 4.20 2dmoA17 GLN 50 H 0.09 -0.17 -0.10 -0.55 8.47 7.74 2dmoA17 GLN 50 HA 0.05 0.12 0.77 -0.75 4.36 4.54 2dmoA17 GLN 50 HB2 0.13 0.11 0.06 -0.04 2.15 2.41 2dmoA17 GLN 50 HB3 0.07 0.05 -0.02 -0.04 2.02 2.08 2dmoA17 GLN 50 HG2 0.04 0.09 -0.00 -0.04 2.40 2.49 2dmoA17 GLN 50 HG3 0.06 0.09 -0.47 -0.04 2.39 2.03 2dmoA17 GLN 50 HE21 0.05 0.05 -0.04 -0.04 6.97 6.99 2dmoA17 GLN 50 HE22 0.05 -0.06 -0.02 -0.04 7.69 7.62 2dmoA17 LYS 51 H 0.04 0.15 0.13 -0.55 8.42 8.19 2dmoA17 LYS 51 HA 0.06 0.36 0.86 -0.75 4.32 4.84 2dmoA17 LYS 51 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 2dmoA17 LYS 51 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 2dmoA17 LYS 51 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 2dmoA17 LYS 51 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 2dmoA17 LYS 51 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2dmoA17 LYS 51 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 2dmoA17 LYS 51 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 2dmoA17 LYS 51 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2dmoA17 GLY 52 H 0.04 0.28 0.30 -0.55 8.43 8.50 2dmoA17 GLY 52 HA2 -0.02 0.22 0.52 -0.51 4.01 4.22 2dmoA17 GLY 52 HA3 0.02 -0.01 0.39 -0.51 4.01 3.90 2dmoA17 LEU 53 H -0.09 0.16 -0.01 -0.55 8.37 7.89 2dmoA17 LEU 53 HA 0.07 0.23 0.53 -0.75 4.35 4.44 2dmoA17 LEU 53 HB2 -0.42 -0.06 -0.01 -0.04 1.64 1.11 2dmoA17 LEU 53 HB3 -0.15 0.02 -0.09 -0.04 1.64 1.37 2dmoA17 LEU 53 HG -0.32 -0.00 -0.09 -0.04 1.64 1.19 2dmoA17 LEU 53 HD13 0.10 0.01 -0.34 -0.04 0.93 0.66 2dmoA17 LEU 53 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.56 2dmoA17 VAL 54 H 0.35 0.30 0.24 -0.55 8.24 8.58 2dmoA17 VAL 54 HA 0.46 0.11 0.61 -0.75 4.13 4.56 2dmoA17 VAL 54 HB 0.02 0.07 -0.04 -0.04 2.12 2.14 2dmoA17 VAL 54 HG13 0.13 0.02 -0.13 -0.04 0.97 0.94 2dmoA17 VAL 54 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.75 2dmoA17 PRO 55 HA -0.55 0.34 0.55 -0.51 4.44 4.27 2dmoA17 PRO 55 HB2 -0.48 -0.22 -0.01 -0.04 2.28 1.53 2dmoA17 PRO 55 HB3 -0.75 0.09 0.12 -0.04 2.02 1.44 2dmoA17 PRO 55 HG2 -0.72 0.06 0.03 -0.04 2.03 1.36 2dmoA17 PRO 55 HG3 -2.19 0.07 0.05 -0.04 2.03 -0.08 2dmoA17 PRO 55 HD2 -0.15 0.17 0.17 -0.04 3.68 3.82 2dmoA17 PRO 55 HD3 -0.02 0.13 0.13 -0.04 3.65 3.86 2dmoA17 CYS 56 H -0.27 0.16 0.15 -0.55 8.50 8.00 2dmoA17 CYS 56 HA -0.15 0.22 0.53 -0.75 4.58 4.42 2dmoA17 CYS 56 HB2 -0.09 0.09 0.00 -0.04 2.97 2.93 2dmoA17 CYS 56 HB3 -0.11 -0.03 -0.04 -0.04 2.97 2.75 2dmoA17 ASN 57 H -0.15 0.01 0.03 -0.55 8.53 7.87 2dmoA17 ASN 57 HA -0.07 0.18 0.50 -0.75 4.76 4.62 2dmoA17 ASN 57 HB2 -0.08 -0.01 0.10 -0.04 2.88 2.84 2dmoA17 ASN 57 HB3 0.01 -0.02 0.04 -0.04 2.79 2.77 2dmoA17 ASN 57 HD21 -0.07 -0.01 0.04 -0.04 7.03 6.96 2dmoA17 ASN 57 HD22 -0.08 0.01 0.03 -0.04 7.74 7.65 2dmoA17 TYR 58 H -0.04 -0.02 -0.51 -0.55 8.29 7.17 2dmoA17 TYR 58 HA -0.16 0.18 0.65 -0.75 4.56 4.47 2dmoA17 TYR 58 HB2 -0.59 -0.05 0.02 -0.04 3.06 2.39 2dmoA17 TYR 58 HB3 -0.31 0.02 0.20 -0.04 2.98 2.84 2dmoA17 TYR 58 HD2 -0.07 -0.04 -0.14 -0.04 7.15 6.86 2dmoA17 TYR 58 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 2dmoA17 LEU 59 H -0.03 0.30 -0.77 -0.55 8.37 7.32 2dmoA17 LEU 59 HA 0.05 0.21 0.80 -0.75 4.35 4.66 2dmoA17 LEU 59 HB2 -0.09 0.02 0.00 -0.04 1.64 1.54 2dmoA17 LEU 59 HB3 0.07 -0.05 -0.14 -0.04 1.64 1.48 2dmoA17 LEU 59 HG -0.07 0.04 -0.35 -0.04 1.64 1.22 2dmoA17 LEU 59 HD13 -0.16 -0.01 -0.21 -0.04 0.93 0.52 2dmoA17 LEU 59 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.69 2dmoA17 GLU 60 H 0.10 0.42 0.22 -0.55 8.60 8.80 2dmoA17 GLU 60 HA 0.05 0.26 0.96 -0.75 4.29 4.81 2dmoA17 GLU 60 HB2 0.01 0.01 -0.05 -0.04 2.09 2.02 2dmoA17 GLU 60 HB3 0.01 -0.03 0.11 -0.04 1.99 2.03 2dmoA17 GLU 60 HG2 -0.04 0.05 -0.36 -0.04 2.34 1.95 2dmoA17 GLU 60 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2dmoA17 PRO 61 HA -0.85 0.11 0.42 -0.51 4.44 3.61 2dmoA17 PRO 61 HB2 -0.12 -0.00 0.03 -0.04 2.28 2.14 2dmoA17 PRO 61 HB3 -0.12 0.03 0.06 -0.04 2.02 1.96 2dmoA17 PRO 61 HG2 -0.05 0.01 0.17 -0.04 2.03 2.11 2dmoA17 PRO 61 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2dmoA17 PRO 61 HD2 -0.02 0.08 0.23 -0.04 3.68 3.93 2dmoA17 PRO 61 HD3 0.04 0.22 0.20 -0.04 3.65 4.07 2dmoA17 VAL 62 H -0.32 0.50 0.38 -0.55 8.24 8.25 2dmoA17 VAL 62 HA -0.07 0.02 0.57 -0.75 4.13 3.89 2dmoA17 VAL 62 HB -0.07 0.14 0.09 -0.04 2.12 2.24 2dmoA17 VAL 62 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.68 2dmoA17 VAL 62 HG23 -0.06 -0.04 -0.24 -0.04 0.95 0.57 2dmoA17 SER 63 H -0.04 0.10 0.12 -0.55 8.46 8.09 2dmoA17 SER 63 HA -0.01 0.21 0.89 -0.75 4.49 4.82 2dmoA17 SER 63 HB2 -0.03 0.01 -0.19 -0.04 3.95 3.70 2dmoA17 SER 63 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.87 2dmoA17 GLY 64 H -0.02 0.03 0.05 -0.55 8.43 7.94 2dmoA17 GLY 64 HA2 -0.00 0.14 0.62 -0.51 4.01 4.25 2dmoA17 GLY 64 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2dmoA17 PRO 65 HA -0.01 0.06 0.50 -0.51 4.44 4.48 2dmoA17 PRO 65 HB2 -0.01 0.06 0.10 -0.04 2.28 2.39 2dmoA17 PRO 65 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2dmoA17 PRO 65 HG2 -0.02 0.06 0.19 -0.04 2.03 2.22 2dmoA17 PRO 65 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 2dmoA17 PRO 65 HD2 -0.01 -0.06 0.23 -0.04 3.68 3.79 2dmoA17 PRO 65 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 2dmoA17 SER 66 H -0.01 0.18 0.27 -0.55 8.46 8.36 2dmoA17 SER 66 HA -0.01 0.18 0.73 -0.75 4.49 4.63 2dmoA17 SER 66 HB2 -0.01 0.00 -0.09 -0.04 3.95 3.81 2dmoA17 SER 66 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2dmoA17 SER 67 H -0.01 0.18 0.07 -0.55 8.46 8.16 2dmoA17 SER 67 HA -0.01 0.16 0.87 -0.75 4.49 4.76 2dmoA17 SER 67 HB2 -0.01 0.01 0.17 -0.04 3.95 4.09 2dmoA17 SER 67 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 2dmoA17 GLY 68 H -0.01 0.23 0.01 -0.55 8.43 8.11 2dmoA17 GLY 68 HA2 -0.01 0.04 0.17 -0.51 4.01 3.71 2dmoA17 GLY 68 HA3 -0.01 0.13 0.27 -0.51 4.01 3.88