============================================================================= 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 5.584 5.452 -1.649 -99.200 -91.000 PHE 14 1.000 13.106 -8.313 -6.310 -99.200 -91.000 PHE 16 1.000 5.155 -10.436 3.042 -99.200 -91.000 PHE 33 1.000 -2.387 6.190 -7.262 -99.200 -91.000 TRP 42 1.040 1.283 -4.032 9.486 -99.200 -91.000 TRP6 42 1.020 1.116 -5.384 7.559 -99.200 -91.000 PHE 47 1.000 -2.998 -2.775 -8.197 -99.200 -91.000 TYR 58 0.840 9.980 -6.739 1.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA14 GLY 1 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.65 2dmoA14 GLY 1 HA3 -0.02 -0.03 0.15 -0.51 4.01 3.60 2dmoA14 SER 2 H -0.04 0.17 -0.02 -0.55 8.46 8.03 2dmoA14 SER 2 HA -0.10 0.17 0.92 -0.75 4.49 4.72 2dmoA14 SER 2 HB2 -0.04 -0.04 0.19 -0.04 3.95 4.01 2dmoA14 SER 2 HB3 -0.09 0.11 0.14 -0.04 3.93 4.05 2dmoA14 SER 3 H -0.05 0.22 0.01 -0.55 8.46 8.10 2dmoA14 SER 3 HA -0.02 0.15 0.89 -0.75 4.49 4.76 2dmoA14 SER 3 HB2 -0.02 0.01 0.09 -0.04 3.95 3.98 2dmoA14 SER 3 HB3 -0.02 -0.00 -0.01 -0.04 3.93 3.86 2dmoA14 GLY 4 H -0.01 0.18 0.04 -0.55 8.43 8.10 2dmoA14 GLY 4 HA2 -0.01 0.00 0.38 -0.51 4.01 3.87 2dmoA14 GLY 4 HA3 -0.01 0.15 0.71 -0.51 4.01 4.34 2dmoA14 SER 5 H -0.02 0.36 -0.29 -0.55 8.46 7.96 2dmoA14 SER 5 HA -0.00 0.17 0.81 -0.75 4.49 4.72 2dmoA14 SER 5 HB2 -0.01 0.01 -0.13 -0.04 3.95 3.78 2dmoA14 SER 5 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 2dmoA14 SER 6 H 0.01 0.19 0.02 -0.55 8.46 8.13 2dmoA14 SER 6 HA -0.00 0.20 0.85 -0.75 4.49 4.78 2dmoA14 SER 6 HB2 0.02 -0.02 0.14 -0.04 3.95 4.05 2dmoA14 SER 6 HB3 0.03 0.03 0.01 -0.04 3.93 3.95 2dmoA14 GLY 7 H -0.02 0.19 -0.09 -0.55 8.43 7.97 2dmoA14 GLY 7 HA2 0.10 0.20 0.44 -0.51 4.01 4.25 2dmoA14 GLY 7 HA3 0.13 -0.03 0.15 -0.51 4.01 3.75 2dmoA14 GLU 8 H 0.16 0.37 0.23 -0.55 8.60 8.81 2dmoA14 GLU 8 HA 0.14 0.06 0.56 -0.75 4.29 4.30 2dmoA14 GLU 8 HB2 0.21 -0.02 0.19 -0.04 2.09 2.43 2dmoA14 GLU 8 HB3 0.24 0.04 -0.02 -0.04 1.99 2.21 2dmoA14 GLU 8 HG2 0.09 0.01 0.01 -0.04 2.34 2.41 2dmoA14 GLU 8 HG3 0.10 0.08 0.08 -0.04 2.34 2.56 2dmoA14 ALA 9 H 0.12 0.16 0.26 -0.55 8.40 8.38 2dmoA14 ALA 9 HA -0.04 0.30 0.70 -0.75 4.34 4.54 2dmoA14 ALA 9 HB3 -0.02 0.02 0.17 -0.04 1.41 1.54 2dmoA14 HIS 10 H 0.00 0.48 0.41 -0.55 8.41 8.77 2dmoA14 HIS 10 HA -0.02 0.14 1.05 -0.75 4.63 5.05 2dmoA14 HIS 10 HB2 -0.01 -0.03 -0.04 -0.04 3.26 3.13 2dmoA14 HIS 10 HB3 -0.01 -0.02 -0.11 -0.04 3.20 3.01 2dmoA14 HIS 10 HD2 -0.00 -0.06 -0.56 -0.04 6.97 6.30 2dmoA14 HIS 10 HE1 0.03 -0.04 -0.13 -0.04 7.75 7.57 2dmoA14 ARG 11 H 0.01 0.62 0.32 -0.55 8.46 8.86 2dmoA14 ARG 11 HA -0.01 0.21 0.76 -0.75 4.34 4.55 2dmoA14 ARG 11 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 2dmoA14 ARG 11 HB3 0.01 -0.06 0.12 -0.04 1.80 1.82 2dmoA14 ARG 11 HG2 0.02 -0.06 -0.09 -0.04 1.67 1.50 2dmoA14 ARG 11 HG3 0.02 0.08 -0.19 -0.04 1.67 1.53 2dmoA14 ARG 11 HD2 -0.00 0.16 0.02 -0.04 3.22 3.36 2dmoA14 ARG 11 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08 2dmoA14 VAL 12 H -0.01 0.53 0.18 -0.55 8.24 8.39 2dmoA14 VAL 12 HA 0.02 0.09 0.50 -0.75 4.13 4.00 2dmoA14 VAL 12 HB -0.04 -0.07 0.21 -0.04 2.12 2.18 2dmoA14 VAL 12 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.66 2dmoA14 VAL 12 HG23 -0.11 0.02 -0.10 -0.04 0.95 0.72 2dmoA14 LEU 13 H 0.05 0.46 0.34 -0.55 8.37 8.68 2dmoA14 LEU 13 HA 0.07 -0.04 0.52 -0.75 4.35 4.14 2dmoA14 LEU 13 HB2 0.00 0.04 -0.01 -0.04 1.64 1.63 2dmoA14 LEU 13 HB3 -0.14 -0.03 0.04 -0.04 1.64 1.47 2dmoA14 LEU 13 HG 0.01 0.08 -0.22 -0.04 1.64 1.48 2dmoA14 LEU 13 HD13 -0.09 0.02 -0.19 -0.04 0.93 0.63 2dmoA14 LEU 13 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.67 2dmoA14 PHE 14 H 0.19 0.05 0.17 -0.55 8.34 8.19 2dmoA14 PHE 14 HA 0.06 0.15 0.49 -0.75 4.62 4.57 2dmoA14 PHE 14 HB2 0.03 -0.03 0.11 -0.04 3.15 3.22 2dmoA14 PHE 14 HB3 0.02 0.01 0.12 -0.04 3.06 3.17 2dmoA14 PHE 14 HD2 0.03 0.00 -0.06 -0.04 7.28 7.21 2dmoA14 PHE 14 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.32 2dmoA14 PHE 14 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2dmoA14 GLY 15 H 0.27 0.15 0.01 -0.55 8.43 8.31 2dmoA14 GLY 15 HA2 0.23 -0.02 0.35 -0.51 4.01 4.06 2dmoA14 GLY 15 HA3 0.27 0.21 0.85 -0.51 4.01 4.83 2dmoA14 PHE 16 H 0.02 0.27 -0.06 -0.55 8.34 8.01 2dmoA14 PHE 16 HA -0.15 0.13 0.84 -0.75 4.62 4.68 2dmoA14 PHE 16 HB2 -0.87 -0.01 0.01 -0.04 3.15 2.24 2dmoA14 PHE 16 HB3 -0.85 0.06 0.08 -0.04 3.06 2.31 2dmoA14 PHE 16 HD2 -0.22 0.03 -0.02 -0.04 7.28 7.03 2dmoA14 PHE 16 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 2dmoA14 PHE 16 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 2dmoA14 VAL 17 H -0.76 0.14 0.09 -0.55 8.24 7.15 2dmoA14 VAL 17 HA -0.31 0.31 0.89 -0.75 4.13 4.27 2dmoA14 VAL 17 HB -0.16 0.03 -0.02 -0.04 2.12 1.93 2dmoA14 VAL 17 HG13 -0.25 -0.00 0.14 -0.04 0.97 0.82 2dmoA14 VAL 17 HG23 -0.15 0.01 -0.08 -0.04 0.95 0.68 2dmoA14 PRO 18 HA -0.23 0.01 0.37 -0.51 4.44 4.08 2dmoA14 PRO 18 HB2 0.09 0.02 0.20 -0.04 2.28 2.55 2dmoA14 PRO 18 HB3 0.28 -0.02 0.13 -0.04 2.02 2.36 2dmoA14 PRO 18 HG2 -0.05 0.05 0.21 -0.04 2.03 2.20 2dmoA14 PRO 18 HG3 0.05 0.03 0.13 -0.04 2.03 2.20 2dmoA14 PRO 18 HD2 -0.19 0.20 0.23 -0.04 3.68 3.87 2dmoA14 PRO 18 HD3 -0.25 0.14 -0.23 -0.04 3.65 3.27 2dmoA14 GLU 19 H -0.17 0.43 0.24 -0.55 8.60 8.55 2dmoA14 GLU 19 HA -0.04 0.18 0.80 -0.75 4.29 4.48 2dmoA14 GLU 19 HB2 -0.08 0.01 -0.12 -0.04 2.09 1.85 2dmoA14 GLU 19 HB3 -0.07 0.01 0.18 -0.04 1.99 2.06 2dmoA14 GLU 19 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2dmoA14 GLU 19 HG3 -0.02 -0.01 -0.23 -0.04 2.34 2.05 2dmoA14 THR 20 H 0.00 0.42 -0.09 -0.55 8.28 8.06 2dmoA14 THR 20 HA 0.00 0.13 0.59 -0.75 4.39 4.37 2dmoA14 THR 20 HB 0.01 -0.20 0.02 -0.04 4.32 4.11 2dmoA14 THR 20 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 2dmoA14 LYS 21 H -0.00 0.14 0.13 -0.55 8.42 8.13 2dmoA14 LYS 21 HA -0.01 0.11 0.37 -0.75 4.32 4.04 2dmoA14 LYS 21 HB2 -0.01 0.05 0.05 -0.04 1.87 1.92 2dmoA14 LYS 21 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 2dmoA14 LYS 21 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.51 2dmoA14 LYS 21 HG3 -0.02 -0.08 0.02 -0.04 1.46 1.34 2dmoA14 LYS 21 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.60 2dmoA14 LYS 21 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2dmoA14 LYS 21 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2dmoA14 LYS 21 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2dmoA14 GLU 22 H -0.03 -0.13 -0.41 -0.55 8.60 7.49 2dmoA14 GLU 22 HA -0.06 0.14 0.61 -0.75 4.29 4.23 2dmoA14 GLU 22 HB2 -0.08 -0.09 0.08 -0.04 2.09 1.96 2dmoA14 GLU 22 HB3 -0.18 0.01 -0.05 -0.04 1.99 1.74 2dmoA14 GLU 22 HG2 -0.13 -0.02 -0.02 -0.04 2.34 2.12 2dmoA14 GLU 22 HG3 -0.14 0.03 -0.02 -0.04 2.34 2.18 2dmoA14 GLU 23 H -0.03 -0.12 -0.06 -0.55 8.60 7.85 2dmoA14 GLU 23 HA -0.01 -0.16 0.50 -0.75 4.29 3.87 2dmoA14 GLU 23 HB2 0.07 -0.14 -0.08 -0.04 2.09 1.90 2dmoA14 GLU 23 HB3 0.12 0.18 0.13 -0.04 1.99 2.38 2dmoA14 GLU 23 HG2 0.23 0.12 -0.03 -0.04 2.34 2.62 2dmoA14 GLU 23 HG3 0.06 -0.12 -0.01 -0.04 2.34 2.22 2dmoA14 LEU 24 H 0.06 0.28 0.24 -0.55 8.37 8.40 2dmoA14 LEU 24 HA 0.03 0.22 0.86 -0.75 4.35 4.71 2dmoA14 LEU 24 HB2 0.05 0.04 -0.19 -0.04 1.64 1.50 2dmoA14 LEU 24 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.57 2dmoA14 LEU 24 HG 0.05 -0.01 -0.56 -0.04 1.64 1.07 2dmoA14 LEU 24 HD13 0.12 0.03 -0.10 -0.04 0.93 0.93 2dmoA14 LEU 24 HD23 0.14 -0.01 -0.23 -0.04 0.89 0.75 2dmoA14 GLN 25 H 0.04 0.16 0.06 -0.55 8.47 8.19 2dmoA14 GLN 25 HA -0.02 0.18 0.43 -0.75 4.36 4.20 2dmoA14 GLN 25 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2dmoA14 GLN 25 HB3 0.05 -0.02 0.17 -0.04 2.02 2.17 2dmoA14 GLN 25 HG2 -0.01 0.07 -0.20 -0.04 2.40 2.22 2dmoA14 GLN 25 HG3 0.00 -0.03 -0.05 -0.04 2.39 2.26 2dmoA14 GLN 25 HE21 0.00 0.06 -0.39 -0.04 6.97 6.60 2dmoA14 GLN 25 HE22 0.06 -0.04 -0.11 -0.04 7.69 7.57 2dmoA14 VAL 26 H -0.06 0.37 0.32 -0.55 8.24 8.31 2dmoA14 VAL 26 HA -0.32 0.08 0.83 -0.75 4.13 3.96 2dmoA14 VAL 26 HB -0.29 0.04 -0.07 -0.04 2.12 1.76 2dmoA14 VAL 26 HG13 -0.20 -0.01 -0.27 -0.04 0.97 0.45 2dmoA14 VAL 26 HG23 -0.06 0.04 0.04 -0.04 0.95 0.92 2dmoA14 MET 27 H -0.24 0.08 0.11 -0.55 8.47 7.87 2dmoA14 MET 27 HA -0.04 0.18 0.67 -0.75 4.52 4.58 2dmoA14 MET 27 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.13 2dmoA14 MET 27 HB3 -0.00 0.08 -0.03 -0.04 2.03 2.04 2dmoA14 MET 27 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 2dmoA14 MET 27 HG3 -0.01 0.02 -0.08 -0.04 2.56 2.46 2dmoA14 MET 27 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 2dmoA14 PRO 28 HA 0.04 0.24 0.37 -0.51 4.44 4.58 2dmoA14 PRO 28 HB2 0.07 0.01 0.00 -0.04 2.28 2.33 2dmoA14 PRO 28 HB3 0.12 -0.00 0.05 -0.04 2.02 2.15 2dmoA14 PRO 28 HG2 0.01 0.01 0.14 -0.04 2.03 2.15 2dmoA14 PRO 28 HG3 0.03 0.02 0.09 -0.04 2.03 2.12 2dmoA14 PRO 28 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 2dmoA14 PRO 28 HD3 0.00 0.18 0.18 -0.04 3.65 3.98 2dmoA14 GLY 29 H 0.03 0.69 0.27 -0.55 8.43 8.88 2dmoA14 GLY 29 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 2dmoA14 GLY 29 HA3 0.02 0.12 0.74 -0.51 4.01 4.38 2dmoA14 ASN 30 H -0.01 0.18 -0.68 -0.55 8.53 7.47 2dmoA14 ASN 30 HA 0.04 -0.01 0.34 -0.75 4.76 4.38 2dmoA14 ASN 30 HB2 -0.16 0.19 0.04 -0.04 2.88 2.91 2dmoA14 ASN 30 HB3 -0.10 0.05 0.03 -0.04 2.79 2.72 2dmoA14 ASN 30 HD21 0.23 -0.03 0.10 -0.04 7.03 7.28 2dmoA14 ASN 30 HD22 0.18 -0.01 0.02 -0.04 7.74 7.90 2dmoA14 ILE 31 H 0.08 0.07 0.22 -0.55 8.25 8.08 2dmoA14 ILE 31 HA -0.07 0.27 1.00 -0.75 4.18 4.63 2dmoA14 ILE 31 HB -0.05 -0.05 0.13 -0.04 1.89 1.88 2dmoA14 ILE 31 HG12 0.00 -0.03 0.00 -0.04 1.49 1.42 2dmoA14 ILE 31 HG13 -0.02 -0.03 0.02 -0.04 1.21 1.14 2dmoA14 ILE 31 HG23 -0.27 -0.01 0.00 -0.04 0.93 0.62 2dmoA14 ILE 31 HD13 -0.03 0.04 -0.09 -0.04 0.88 0.75 2dmoA14 VAL 32 H -0.14 0.43 0.37 -0.55 8.24 8.36 2dmoA14 VAL 32 HA -0.04 0.28 0.97 -0.75 4.13 4.58 2dmoA14 VAL 32 HB 0.03 -0.15 0.03 -0.04 2.12 1.98 2dmoA14 VAL 32 HG13 -0.17 0.01 -0.32 -0.04 0.97 0.45 2dmoA14 VAL 32 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.83 2dmoA14 PHE 33 H 0.15 0.27 0.26 -0.55 8.34 8.47 2dmoA14 PHE 33 HA 0.10 0.28 0.78 -0.75 4.62 5.03 2dmoA14 PHE 33 HB2 0.07 -0.05 0.11 -0.04 3.15 3.24 2dmoA14 PHE 33 HB3 0.06 -0.00 -0.15 -0.04 3.06 2.93 2dmoA14 PHE 33 HD2 0.07 0.06 -0.14 -0.04 7.28 7.23 2dmoA14 PHE 33 HE2 0.05 -0.00 -0.06 -0.04 7.38 7.33 2dmoA14 PHE 33 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.25 2dmoA14 VAL 34 H 0.20 0.69 0.10 -0.55 8.24 8.69 2dmoA14 VAL 34 HA 0.07 0.22 0.68 -0.75 4.13 4.35 2dmoA14 VAL 34 HB 0.07 -0.02 0.13 -0.04 2.12 2.26 2dmoA14 VAL 34 HG13 -0.02 0.02 -0.25 -0.04 0.97 0.68 2dmoA14 VAL 34 HG23 -0.18 0.03 -0.13 -0.04 0.95 0.63 2dmoA14 LEU 35 H 0.07 0.60 0.27 -0.55 8.37 8.77 2dmoA14 LEU 35 HA 0.06 0.08 0.57 -0.75 4.35 4.31 2dmoA14 LEU 35 HB2 0.05 -0.05 0.09 -0.04 1.64 1.68 2dmoA14 LEU 35 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2dmoA14 LEU 35 HG 0.09 0.12 -0.14 -0.04 1.64 1.67 2dmoA14 LEU 35 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 2dmoA14 LEU 35 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.74 2dmoA14 LYS 36 H 0.04 0.21 0.17 -0.55 8.42 8.29 2dmoA14 LYS 36 HA 0.03 0.17 0.77 -0.75 4.32 4.54 2dmoA14 LYS 36 HB2 0.03 0.09 -0.12 -0.04 1.87 1.83 2dmoA14 LYS 36 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 2dmoA14 LYS 36 HG2 0.03 -0.05 -0.28 -0.04 1.46 1.12 2dmoA14 LYS 36 HG3 0.03 0.03 -0.09 -0.04 1.46 1.39 2dmoA14 LYS 36 HD2 0.02 0.00 -0.06 -0.04 1.69 1.62 2dmoA14 LYS 36 HD3 0.02 0.03 -0.03 -0.04 1.68 1.67 2dmoA14 LYS 36 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 2dmoA14 LYS 36 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2dmoA14 LYS 37 H 0.03 0.21 0.08 -0.55 8.42 8.18 2dmoA14 LYS 37 HA 0.03 0.02 0.79 -0.75 4.32 4.40 2dmoA14 LYS 37 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2dmoA14 LYS 37 HB3 0.02 0.00 0.16 -0.04 1.79 1.93 2dmoA14 LYS 37 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.36 2dmoA14 LYS 37 HG3 0.01 0.11 -0.05 -0.04 1.46 1.48 2dmoA14 LYS 37 HD2 -0.07 -0.01 -0.07 -0.04 1.69 1.49 2dmoA14 LYS 37 HD3 -0.05 -0.04 -0.08 -0.04 1.68 1.46 2dmoA14 LYS 37 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 2dmoA14 LYS 37 HE3 -0.17 0.03 -0.09 -0.04 2.99 2.72 2dmoA14 GLY 38 H 0.08 0.21 0.50 -0.55 8.43 8.67 2dmoA14 GLY 38 HA2 0.05 0.05 0.71 -0.51 4.01 4.31 2dmoA14 GLY 38 HA3 0.10 0.03 0.41 -0.51 4.01 4.04 2dmoA14 ASN 39 H 0.07 0.08 0.16 -0.55 8.53 8.29 2dmoA14 ASN 39 HA 0.03 0.13 0.58 -0.75 4.76 4.75 2dmoA14 ASN 39 HB2 0.03 -0.10 0.20 -0.04 2.88 2.96 2dmoA14 ASN 39 HB3 0.03 0.07 0.13 -0.04 2.79 2.97 2dmoA14 ASN 39 HD21 0.05 -0.08 -0.04 -0.04 7.03 6.92 2dmoA14 ASN 39 HD22 0.06 0.03 -0.08 -0.04 7.74 7.71 2dmoA14 ASP 40 H 0.01 0.16 0.16 -0.55 8.40 8.19 2dmoA14 ASP 40 HA -0.03 0.04 0.32 -0.75 4.63 4.21 2dmoA14 ASP 40 HB2 0.12 -0.05 -0.18 -0.04 2.71 2.56 2dmoA14 ASP 40 HB3 0.33 0.20 0.08 -0.04 2.70 3.27 2dmoA14 ASN 41 H -0.07 0.03 -0.29 -0.55 8.53 7.66 2dmoA14 ASN 41 HA -0.15 -0.00 0.25 -0.75 4.76 4.11 2dmoA14 ASN 41 HB2 -0.23 -0.03 -0.15 -0.04 2.88 2.43 2dmoA14 ASN 41 HB3 -0.52 0.27 0.15 -0.04 2.79 2.65 2dmoA14 ASN 41 HD21 -0.37 0.10 0.04 -0.04 7.03 6.77 2dmoA14 ASN 41 HD22 -0.19 -0.05 0.05 -0.04 7.74 7.50 2dmoA14 TRP 42 H 0.07 0.30 -0.47 -0.55 7.97 7.32 2dmoA14 TRP 42 HA -0.01 0.18 0.90 -0.75 4.62 4.93 2dmoA14 TRP 42 HB2 -0.01 0.22 -0.02 -0.04 3.23 3.38 2dmoA14 TRP 42 HB3 -0.01 -0.07 -0.10 -0.04 3.23 3.02 2dmoA14 TRP 42 HD1 -0.01 -0.03 -0.08 -0.04 7.22 7.06 2dmoA14 TRP 42 HE1 -0.02 -0.05 -0.05 -0.04 10.20 10.04 2dmoA14 TRP 42 HE3 -0.00 -0.07 -0.04 -0.04 7.59 7.44 2dmoA14 TRP 42 HZ2 -0.01 -0.03 -0.06 -0.04 7.44 7.30 2dmoA14 TRP 42 HZ3 0.04 0.03 -0.42 -0.04 7.13 6.74 2dmoA14 TRP 42 HH2 0.05 -0.03 -0.09 -0.04 7.19 7.08 2dmoA14 ALA 43 H 0.30 0.50 0.27 -0.55 8.40 8.92 2dmoA14 ALA 43 HA 0.10 0.00 1.17 -0.75 4.34 4.86 2dmoA14 ALA 43 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 2dmoA14 THR 44 H 0.06 0.59 0.36 -0.55 8.28 8.74 2dmoA14 THR 44 HA 0.06 0.36 0.85 -0.75 4.39 4.91 2dmoA14 THR 44 HB 0.04 -0.26 0.33 -0.04 4.32 4.40 2dmoA14 THR 44 HG23 0.04 0.04 0.03 -0.04 1.22 1.28 2dmoA14 VAL 45 H 0.07 0.29 0.22 -0.55 8.24 8.26 2dmoA14 VAL 45 HA 0.09 0.27 0.88 -0.75 4.13 4.62 2dmoA14 VAL 45 HB 0.07 -0.11 -0.06 -0.04 2.12 1.99 2dmoA14 VAL 45 HG13 0.03 0.03 -0.38 -0.04 0.97 0.61 2dmoA14 VAL 45 HG23 0.06 0.01 -0.24 -0.04 0.95 0.74 2dmoA14 MET 46 H 0.17 0.05 0.20 -0.55 8.47 8.34 2dmoA14 MET 46 HA 0.15 0.35 0.95 -0.75 4.52 5.21 2dmoA14 MET 46 HB2 0.28 0.04 0.12 -0.04 2.15 2.54 2dmoA14 MET 46 HB3 0.21 -0.07 -0.05 -0.04 2.03 2.08 2dmoA14 MET 46 HG2 0.09 0.10 -0.08 -0.04 2.63 2.70 2dmoA14 MET 46 HG3 0.10 0.01 -0.22 -0.04 2.56 2.42 2dmoA14 MET 46 HE3 0.05 -0.02 -0.18 -0.04 2.10 1.91 2dmoA14 PHE 47 H 0.20 0.59 0.20 -0.55 8.34 8.78 2dmoA14 PHE 47 HA 0.09 0.10 0.79 -0.75 4.62 4.84 2dmoA14 PHE 47 HB2 0.04 -0.01 -0.30 -0.04 3.15 2.85 2dmoA14 PHE 47 HB3 0.04 0.05 -0.01 -0.04 3.06 3.09 2dmoA14 PHE 47 HD2 0.02 0.10 0.08 -0.04 7.28 7.44 2dmoA14 PHE 47 HE2 0.00 0.03 0.07 -0.04 7.38 7.45 2dmoA14 PHE 47 HZ 0.01 -0.04 0.04 -0.04 7.32 7.30 2dmoA14 ASN 48 H -0.30 0.21 0.15 -0.55 8.53 8.03 2dmoA14 ASN 48 HA -0.18 0.05 0.34 -0.75 4.76 4.22 2dmoA14 ASN 48 HB2 -0.11 0.20 -0.16 -0.04 2.88 2.76 2dmoA14 ASN 48 HB3 -0.10 0.02 0.23 -0.04 2.79 2.89 2dmoA14 ASN 48 HD21 -0.09 0.06 -0.06 -0.04 7.03 6.90 2dmoA14 ASN 48 HD22 -0.25 -0.00 -0.01 -0.04 7.74 7.44 2dmoA14 GLY 49 H 0.01 -0.00 -0.33 -0.55 8.43 7.57 2dmoA14 GLY 49 HA2 0.02 -0.01 0.22 -0.51 4.01 3.72 2dmoA14 GLY 49 HA3 -0.00 0.11 0.45 -0.51 4.01 4.06 2dmoA14 GLN 50 H 0.06 0.14 -0.37 -0.55 8.47 7.76 2dmoA14 GLN 50 HA 0.04 0.15 0.97 -0.75 4.36 4.76 2dmoA14 GLN 50 HB2 0.09 0.07 0.09 -0.04 2.15 2.37 2dmoA14 GLN 50 HB3 0.05 0.04 0.02 -0.04 2.02 2.09 2dmoA14 GLN 50 HG2 0.02 0.06 -0.25 -0.04 2.40 2.18 2dmoA14 GLN 50 HG3 0.03 0.11 -0.15 -0.04 2.39 2.34 2dmoA14 GLN 50 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 2dmoA14 GLN 50 HE22 0.02 -0.05 0.01 -0.04 7.69 7.63 2dmoA14 LYS 51 H 0.03 0.16 0.17 -0.55 8.42 8.23 2dmoA14 LYS 51 HA 0.06 0.29 0.93 -0.75 4.32 4.85 2dmoA14 LYS 51 HB2 0.03 -0.04 0.08 -0.04 1.87 1.89 2dmoA14 LYS 51 HB3 0.01 0.01 0.05 -0.04 1.79 1.83 2dmoA14 LYS 51 HG2 0.02 0.03 0.11 -0.04 1.46 1.59 2dmoA14 LYS 51 HG3 0.04 0.05 0.07 -0.04 1.46 1.59 2dmoA14 LYS 51 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2dmoA14 LYS 51 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.61 2dmoA14 LYS 51 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2dmoA14 LYS 51 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 2dmoA14 GLY 52 H 0.04 0.29 0.28 -0.55 8.43 8.50 2dmoA14 GLY 52 HA2 -0.01 0.24 0.50 -0.51 4.01 4.23 2dmoA14 GLY 52 HA3 0.03 0.03 0.27 -0.51 4.01 3.82 2dmoA14 LEU 53 H 0.01 0.16 0.22 -0.55 8.37 8.21 2dmoA14 LEU 53 HA 0.11 0.30 0.92 -0.75 4.35 4.92 2dmoA14 LEU 53 HB2 -0.41 -0.05 -0.06 -0.04 1.64 1.08 2dmoA14 LEU 53 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2dmoA14 LEU 53 HG -0.16 -0.04 -0.52 -0.04 1.64 0.88 2dmoA14 LEU 53 HD13 -0.62 -0.00 -0.15 -0.04 0.93 0.11 2dmoA14 LEU 53 HD23 -0.09 0.04 -0.16 -0.04 0.89 0.63 2dmoA14 VAL 54 H 0.37 0.34 0.30 -0.55 8.24 8.70 2dmoA14 VAL 54 HA 0.38 0.13 0.68 -0.75 4.13 4.57 2dmoA14 VAL 54 HB 0.10 0.11 -0.04 -0.04 2.12 2.24 2dmoA14 VAL 54 HG13 0.10 -0.01 -0.04 -0.04 0.97 0.98 2dmoA14 VAL 54 HG23 0.08 -0.03 -0.18 -0.04 0.95 0.78 2dmoA14 PRO 55 HA -0.34 0.40 0.59 -0.51 4.44 4.58 2dmoA14 PRO 55 HB2 -0.01 -0.12 0.08 -0.04 2.28 2.19 2dmoA14 PRO 55 HB3 -0.46 0.08 0.14 -0.04 2.02 1.74 2dmoA14 PRO 55 HG2 -0.03 0.07 0.14 -0.04 2.03 2.17 2dmoA14 PRO 55 HG3 -0.25 0.03 0.08 -0.04 2.03 1.86 2dmoA14 PRO 55 HD2 0.12 0.17 0.21 -0.04 3.68 4.14 2dmoA14 PRO 55 HD3 0.11 0.11 0.17 -0.04 3.65 4.01 2dmoA14 CYS 56 H -0.10 0.28 0.08 -0.55 8.50 8.21 2dmoA14 CYS 56 HA -0.03 0.10 0.21 -0.75 4.58 4.11 2dmoA14 CYS 56 HB2 -0.03 0.03 -0.05 -0.04 2.97 2.87 2dmoA14 CYS 56 HB3 -0.06 -0.07 -0.02 -0.04 2.97 2.79 2dmoA14 ASN 57 H -0.05 0.02 -0.37 -0.55 8.53 7.59 2dmoA14 ASN 57 HA -0.08 0.09 0.38 -0.75 4.76 4.40 2dmoA14 ASN 57 HB2 -0.08 -0.06 0.07 -0.04 2.88 2.77 2dmoA14 ASN 57 HB3 0.03 0.02 -0.04 -0.04 2.79 2.77 2dmoA14 ASN 57 HD21 -0.55 0.02 -0.17 -0.04 7.03 6.29 2dmoA14 ASN 57 HD22 -0.29 -0.01 -0.02 -0.04 7.74 7.38 2dmoA14 TYR 58 H 0.19 0.35 -0.50 -0.55 8.29 7.78 2dmoA14 TYR 58 HA -0.08 0.15 0.73 -0.75 4.56 4.61 2dmoA14 TYR 58 HB2 -0.02 0.07 0.13 -0.04 3.06 3.21 2dmoA14 TYR 58 HB3 -0.03 0.11 0.19 -0.04 2.98 3.21 2dmoA14 TYR 58 HD2 -0.10 0.04 -0.13 -0.04 7.15 6.91 2dmoA14 TYR 58 HE2 -0.11 -0.04 -0.04 -0.04 6.85 6.62 2dmoA14 LEU 59 H 0.00 0.39 -0.53 -0.55 8.37 7.69 2dmoA14 LEU 59 HA 0.06 0.19 0.87 -0.75 4.35 4.72 2dmoA14 LEU 59 HB2 -0.00 0.14 -0.01 -0.04 1.64 1.72 2dmoA14 LEU 59 HB3 0.08 -0.08 -0.11 -0.04 1.64 1.48 2dmoA14 LEU 59 HG 0.04 0.10 -0.53 -0.04 1.64 1.21 2dmoA14 LEU 59 HD13 -0.07 -0.03 -0.28 -0.04 0.93 0.50 2dmoA14 LEU 59 HD23 0.04 0.03 -0.15 -0.04 0.89 0.77 2dmoA14 GLU 60 H 0.11 0.31 0.21 -0.55 8.60 8.67 2dmoA14 GLU 60 HA 0.06 0.25 0.94 -0.75 4.29 4.79 2dmoA14 GLU 60 HB2 -0.00 0.05 -0.09 -0.04 2.09 2.00 2dmoA14 GLU 60 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 2dmoA14 GLU 60 HG2 -0.03 0.04 -0.35 -0.04 2.34 1.95 2dmoA14 GLU 60 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2dmoA14 PRO 61 HA -0.81 0.12 0.49 -0.51 4.44 3.74 2dmoA14 PRO 61 HB2 -0.11 0.02 0.06 -0.04 2.28 2.20 2dmoA14 PRO 61 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 2dmoA14 PRO 61 HG2 -0.04 0.01 0.18 -0.04 2.03 2.14 2dmoA14 PRO 61 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 2dmoA14 PRO 61 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 2dmoA14 PRO 61 HD3 0.06 0.19 0.16 -0.04 3.65 4.02 2dmoA14 VAL 62 H -0.33 0.47 0.36 -0.55 8.24 8.19 2dmoA14 VAL 62 HA -0.07 0.09 0.59 -0.75 4.13 3.98 2dmoA14 VAL 62 HB -0.09 0.02 0.08 -0.04 2.12 2.10 2dmoA14 VAL 62 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 2dmoA14 VAL 62 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.79 2dmoA14 SER 63 H -0.05 0.35 0.07 -0.55 8.46 8.28 2dmoA14 SER 63 HA -0.03 0.13 0.66 -0.75 4.49 4.49 2dmoA14 SER 63 HB2 -0.03 0.01 0.16 -0.04 3.95 4.06 2dmoA14 SER 63 HB3 -0.02 0.04 0.13 -0.04 3.93 4.04 2dmoA14 GLY 64 H -0.01 0.34 -0.23 -0.55 8.43 7.98 2dmoA14 GLY 64 HA2 -0.00 0.02 0.35 -0.51 4.01 3.86 2dmoA14 GLY 64 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 2dmoA14 PRO 65 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2dmoA14 PRO 65 HB2 0.01 0.03 -0.14 -0.04 2.28 2.14 2dmoA14 PRO 65 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 2dmoA14 PRO 65 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2dmoA14 PRO 65 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 2dmoA14 PRO 65 HD2 0.01 0.05 0.18 -0.04 3.68 3.87 2dmoA14 PRO 65 HD3 0.02 0.11 0.15 -0.04 3.65 3.88 2dmoA14 SER 66 H 0.01 0.10 0.10 -0.55 8.46 8.12 2dmoA14 SER 66 HA 0.00 0.16 0.54 -0.75 4.49 4.44 2dmoA14 SER 66 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 2dmoA14 SER 66 HB3 0.00 0.03 -0.00 -0.04 3.93 3.92 2dmoA14 SER 67 H 0.01 0.30 0.15 -0.55 8.46 8.37 2dmoA14 SER 67 HA 0.01 -0.02 0.39 -0.75 4.49 4.12 2dmoA14 SER 67 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 2dmoA14 SER 67 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.88 2dmoA14 GLY 68 H 0.01 0.11 0.11 -0.55 8.43 8.11 2dmoA14 GLY 68 HA2 0.01 0.02 0.20 -0.51 4.01 3.73 2dmoA14 GLY 68 HA3 0.01 0.09 0.24 -0.51 4.01 3.84