============================================================================= 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 5.612 5.402 -1.825 -99.200 -91.000 PHE 14 1.000 10.514 -6.334 -9.345 -99.200 -91.000 PHE 16 1.000 4.652 -10.888 2.653 -99.200 -91.000 PHE 33 1.000 -2.403 6.185 -7.327 -99.200 -91.000 TRP 42 1.040 2.086 -4.157 9.082 -99.200 -91.000 TRP6 42 1.020 1.489 -5.581 7.298 -99.200 -91.000 PHE 47 1.000 -3.247 -3.227 -8.094 -99.200 -91.000 TYR 58 0.840 10.141 -6.558 2.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA6 GLY 1 HA2 0.02 -0.02 0.12 -0.51 4.01 3.62 2dmoA6 GLY 1 HA3 0.02 -0.01 0.20 -0.51 4.01 3.71 2dmoA6 SER 2 H 0.05 0.16 0.01 -0.55 8.46 8.14 2dmoA6 SER 2 HA 0.04 0.16 0.66 -0.75 4.49 4.60 2dmoA6 SER 2 HB2 0.12 -0.01 0.18 -0.04 3.95 4.19 2dmoA6 SER 2 HB3 0.14 -0.02 0.10 -0.04 3.93 4.11 2dmoA6 SER 3 H 0.02 0.42 -0.07 -0.55 8.46 8.29 2dmoA6 SER 3 HA 0.03 0.10 0.63 -0.75 4.49 4.50 2dmoA6 SER 3 HB2 0.01 -0.01 0.09 -0.04 3.95 4.01 2dmoA6 SER 3 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 2dmoA6 GLY 4 H 0.04 0.34 -0.16 -0.55 8.43 8.11 2dmoA6 GLY 4 HA2 0.01 -0.03 0.37 -0.51 4.01 3.84 2dmoA6 GLY 4 HA3 -0.01 0.19 0.83 -0.51 4.01 4.51 2dmoA6 SER 5 H -0.02 0.28 0.18 -0.55 8.46 8.34 2dmoA6 SER 5 HA -0.17 0.09 0.59 -0.75 4.49 4.25 2dmoA6 SER 5 HB2 -0.31 0.11 -0.16 -0.04 3.95 3.55 2dmoA6 SER 5 HB3 -0.16 0.06 -0.07 -0.04 3.93 3.72 2dmoA6 SER 6 H -0.20 0.10 0.12 -0.55 8.46 7.93 2dmoA6 SER 6 HA -0.05 0.05 0.46 -0.75 4.49 4.19 2dmoA6 SER 6 HB2 -0.10 -0.08 0.19 -0.04 3.95 3.92 2dmoA6 SER 6 HB3 -0.04 0.07 0.01 -0.04 3.93 3.93 2dmoA6 GLY 7 H -0.12 -0.03 0.00 -0.55 8.43 7.73 2dmoA6 GLY 7 HA2 0.05 0.19 0.37 -0.51 4.01 4.11 2dmoA6 GLY 7 HA3 0.10 -0.05 0.05 -0.51 4.01 3.60 2dmoA6 GLU 8 H 0.12 0.41 0.20 -0.55 8.60 8.79 2dmoA6 GLU 8 HA 0.15 0.14 0.54 -0.75 4.29 4.36 2dmoA6 GLU 8 HB2 0.17 0.02 0.22 -0.04 2.09 2.46 2dmoA6 GLU 8 HB3 0.34 -0.02 0.01 -0.04 1.99 2.27 2dmoA6 GLU 8 HG2 0.13 -0.04 0.04 -0.04 2.34 2.43 2dmoA6 GLU 8 HG3 0.10 0.14 0.07 -0.04 2.34 2.60 2dmoA6 ALA 9 H 0.21 0.23 0.24 -0.55 8.40 8.54 2dmoA6 ALA 9 HA 0.17 0.06 0.34 -0.75 4.34 4.16 2dmoA6 ALA 9 HB3 0.15 0.01 0.04 -0.04 1.41 1.57 2dmoA6 HIS 10 H 0.10 0.66 0.43 -0.55 8.41 9.05 2dmoA6 HIS 10 HA -0.02 0.15 1.12 -0.75 4.63 5.13 2dmoA6 HIS 10 HB2 -0.01 0.05 0.12 -0.04 3.26 3.38 2dmoA6 HIS 10 HB3 -0.03 -0.05 -0.01 -0.04 3.20 3.06 2dmoA6 HIS 10 HD2 -0.01 -0.05 -0.45 -0.04 6.97 6.42 2dmoA6 HIS 10 HE1 0.03 0.01 -0.10 -0.04 7.75 7.64 2dmoA6 ARG 11 H -0.03 0.67 0.33 -0.55 8.46 8.88 2dmoA6 ARG 11 HA -0.07 0.34 1.13 -0.75 4.34 4.99 2dmoA6 ARG 11 HB2 -0.07 -0.02 -0.06 -0.04 1.90 1.71 2dmoA6 ARG 11 HB3 -0.08 0.00 0.04 -0.04 1.80 1.73 2dmoA6 ARG 11 HG2 -0.17 0.10 -0.30 -0.04 1.67 1.26 2dmoA6 ARG 11 HG3 -0.12 0.02 0.01 -0.04 1.67 1.52 2dmoA6 ARG 11 HD2 -0.07 -0.02 -0.08 -0.04 3.22 3.01 2dmoA6 ARG 11 HD3 -0.10 -0.00 -0.06 -0.04 3.22 3.03 2dmoA6 VAL 12 H -0.13 0.39 0.29 -0.55 8.24 8.24 2dmoA6 VAL 12 HA -0.10 0.17 0.61 -0.75 4.13 4.06 2dmoA6 VAL 12 HB -0.22 -0.19 0.28 -0.04 2.12 1.94 2dmoA6 VAL 12 HG13 -0.14 -0.00 0.01 -0.04 0.97 0.80 2dmoA6 VAL 12 HG23 -0.12 0.05 0.03 -0.04 0.95 0.86 2dmoA6 LEU 13 H -0.09 0.37 0.11 -0.55 8.37 8.20 2dmoA6 LEU 13 HA -0.34 0.20 0.68 -0.75 4.35 4.14 2dmoA6 LEU 13 HB2 0.03 -0.01 -0.04 -0.04 1.64 1.59 2dmoA6 LEU 13 HB3 0.01 0.01 0.10 -0.04 1.64 1.73 2dmoA6 LEU 13 HG -0.04 0.03 -0.28 -0.04 1.64 1.30 2dmoA6 LEU 13 HD13 0.02 0.04 -0.16 -0.04 0.93 0.79 2dmoA6 LEU 13 HD23 -0.06 0.00 -0.12 -0.04 0.89 0.67 2dmoA6 PHE 14 H -0.46 0.05 -0.58 -0.55 8.34 6.80 2dmoA6 PHE 14 HA -0.07 -0.01 0.23 -0.75 4.62 4.01 2dmoA6 PHE 14 HB2 -0.02 0.18 0.05 -0.04 3.15 3.32 2dmoA6 PHE 14 HB3 -0.04 0.00 0.14 -0.04 3.06 3.12 2dmoA6 PHE 14 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.14 2dmoA6 PHE 14 HE2 -0.02 -0.00 -0.16 -0.04 7.38 7.16 2dmoA6 PHE 14 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 2dmoA6 GLY 15 H -0.07 -0.02 -0.22 -0.55 8.43 7.57 2dmoA6 GLY 15 HA2 -0.24 0.23 0.71 -0.51 4.01 4.20 2dmoA6 GLY 15 HA3 -0.49 -0.08 0.34 -0.51 4.01 3.26 2dmoA6 PHE 16 H -0.86 0.07 0.13 -0.55 8.34 7.13 2dmoA6 PHE 16 HA -0.26 0.14 0.62 -0.75 4.62 4.37 2dmoA6 PHE 16 HB2 -0.33 0.01 0.06 -0.04 3.15 2.86 2dmoA6 PHE 16 HB3 -0.20 -0.03 0.11 -0.04 3.06 2.91 2dmoA6 PHE 16 HD2 -0.05 0.01 -0.06 -0.04 7.28 7.15 2dmoA6 PHE 16 HE2 0.06 0.00 -0.06 -0.04 7.38 7.34 2dmoA6 PHE 16 HZ 0.06 0.00 -0.08 -0.04 7.32 7.26 2dmoA6 VAL 17 H -0.95 0.14 0.08 -0.55 8.24 6.97 2dmoA6 VAL 17 HA -0.35 0.23 0.87 -0.75 4.13 4.12 2dmoA6 VAL 17 HB -0.35 -0.04 0.22 -0.04 2.12 1.90 2dmoA6 VAL 17 HG13 -0.18 -0.01 -0.03 -0.04 0.97 0.71 2dmoA6 VAL 17 HG23 -0.18 0.03 -0.11 -0.04 0.95 0.65 2dmoA6 PRO 18 HA 0.05 0.01 0.35 -0.51 4.44 4.33 2dmoA6 PRO 18 HB2 0.23 0.09 0.11 -0.04 2.28 2.67 2dmoA6 PRO 18 HB3 0.51 -0.06 0.09 -0.04 2.02 2.52 2dmoA6 PRO 18 HG2 0.03 0.23 0.17 -0.04 2.03 2.41 2dmoA6 PRO 18 HG3 0.16 -0.06 0.15 -0.04 2.03 2.24 2dmoA6 PRO 18 HD2 -0.17 0.08 0.23 -0.04 3.68 3.79 2dmoA6 PRO 18 HD3 -0.07 0.13 -0.23 -0.04 3.65 3.43 2dmoA6 GLU 19 H -0.12 0.37 0.25 -0.55 8.60 8.56 2dmoA6 GLU 19 HA -0.02 0.18 0.78 -0.75 4.29 4.48 2dmoA6 GLU 19 HB2 -0.09 -0.02 -0.04 -0.04 2.09 1.90 2dmoA6 GLU 19 HB3 -0.06 -0.01 0.21 -0.04 1.99 2.10 2dmoA6 GLU 19 HG2 -0.01 0.01 -0.19 -0.04 2.34 2.11 2dmoA6 GLU 19 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2dmoA6 THR 20 H 0.03 0.74 0.06 -0.55 8.28 8.56 2dmoA6 THR 20 HA 0.03 0.10 0.58 -0.75 4.39 4.34 2dmoA6 THR 20 HB 0.04 -0.19 -0.01 -0.04 4.32 4.12 2dmoA6 THR 20 HG23 0.05 0.05 0.08 -0.04 1.22 1.37 2dmoA6 LYS 21 H 0.02 0.09 0.09 -0.55 8.42 8.07 2dmoA6 LYS 21 HA 0.01 0.10 0.35 -0.75 4.32 4.02 2dmoA6 LYS 21 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 2dmoA6 LYS 21 HB3 0.00 -0.13 0.17 -0.04 1.79 1.78 2dmoA6 LYS 21 HG2 -0.00 0.06 -0.27 -0.04 1.46 1.21 2dmoA6 LYS 21 HG3 0.00 0.02 0.00 -0.04 1.46 1.45 2dmoA6 LYS 21 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 2dmoA6 LYS 21 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 2dmoA6 LYS 21 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2dmoA6 LYS 21 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2dmoA6 GLU 22 H -0.00 -0.02 -0.06 -0.55 8.60 7.97 2dmoA6 GLU 22 HA -0.01 0.13 0.45 -0.75 4.29 4.10 2dmoA6 GLU 22 HB2 -0.05 -0.06 0.13 -0.04 2.09 2.07 2dmoA6 GLU 22 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.87 2dmoA6 GLU 22 HG2 -0.04 0.05 0.01 -0.04 2.34 2.32 2dmoA6 GLU 22 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 2dmoA6 GLU 23 H -0.00 -0.04 -0.09 -0.55 8.60 7.93 2dmoA6 GLU 23 HA 0.07 -0.25 0.55 -0.75 4.29 3.90 2dmoA6 GLU 23 HB2 0.14 -0.12 -0.03 -0.04 2.09 2.04 2dmoA6 GLU 23 HB3 0.25 0.28 0.08 -0.04 1.99 2.57 2dmoA6 GLU 23 HG2 0.24 0.03 -0.01 -0.04 2.34 2.57 2dmoA6 GLU 23 HG3 -0.12 -0.06 0.03 -0.04 2.34 2.15 2dmoA6 LEU 24 H 0.08 -0.32 0.34 -0.55 8.37 7.91 2dmoA6 LEU 24 HA 0.04 0.13 0.48 -0.75 4.35 4.24 2dmoA6 LEU 24 HB2 0.06 0.10 -0.07 -0.04 1.64 1.69 2dmoA6 LEU 24 HB3 0.06 -0.16 -0.01 -0.04 1.64 1.50 2dmoA6 LEU 24 HG 0.01 0.23 -0.30 -0.04 1.64 1.53 2dmoA6 LEU 24 HD13 0.10 0.01 0.03 -0.04 0.93 1.03 2dmoA6 LEU 24 HD23 0.14 -0.03 -0.11 -0.04 0.89 0.85 2dmoA6 GLN 25 H 0.01 0.06 0.18 -0.55 8.47 8.18 2dmoA6 GLN 25 HA -0.06 0.26 0.42 -0.75 4.36 4.23 2dmoA6 GLN 25 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.12 2dmoA6 GLN 25 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 2dmoA6 GLN 25 HG2 -0.09 0.05 -0.35 -0.04 2.40 1.96 2dmoA6 GLN 25 HG3 -0.09 -0.02 -0.14 -0.04 2.39 2.10 2dmoA6 GLN 25 HE21 -0.07 0.02 -0.06 -0.04 6.97 6.82 2dmoA6 GLN 25 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 2dmoA6 VAL 26 H -0.14 0.17 0.06 -0.55 8.24 7.77 2dmoA6 VAL 26 HA -0.46 0.15 0.86 -0.75 4.13 3.92 2dmoA6 VAL 26 HB -0.24 0.01 -0.03 -0.04 2.12 1.82 2dmoA6 VAL 26 HG13 -0.19 0.02 -0.28 -0.04 0.97 0.48 2dmoA6 VAL 26 HG23 -0.13 0.01 0.00 -0.04 0.95 0.79 2dmoA6 MET 27 H -0.38 0.10 0.07 -0.55 8.47 7.71 2dmoA6 MET 27 HA -0.08 0.21 0.71 -0.75 4.52 4.60 2dmoA6 MET 27 HB2 -0.07 -0.07 0.00 -0.04 2.15 1.98 2dmoA6 MET 27 HB3 -0.00 0.13 -0.05 -0.04 2.03 2.06 2dmoA6 MET 27 HG2 -0.05 -0.04 -0.17 -0.04 2.63 2.33 2dmoA6 MET 27 HG3 0.06 0.00 -0.05 -0.04 2.56 2.54 2dmoA6 MET 27 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.06 2dmoA6 PRO 28 HA 0.11 -0.03 0.44 -0.51 4.44 4.45 2dmoA6 PRO 28 HB2 0.27 0.06 0.02 -0.04 2.28 2.59 2dmoA6 PRO 28 HB3 0.18 0.04 0.08 -0.04 2.02 2.28 2dmoA6 PRO 28 HG2 0.06 0.04 0.13 -0.04 2.03 2.22 2dmoA6 PRO 28 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2dmoA6 PRO 28 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 2dmoA6 PRO 28 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 2dmoA6 GLY 29 H -0.19 0.09 0.25 -0.55 8.43 8.03 2dmoA6 GLY 29 HA2 -0.19 0.09 0.38 -0.51 4.01 3.78 2dmoA6 GLY 29 HA3 0.08 0.11 0.58 -0.51 4.01 4.26 2dmoA6 ASN 30 H -0.11 0.08 0.12 -0.55 8.53 8.07 2dmoA6 ASN 30 HA 0.00 0.24 0.87 -0.75 4.76 5.12 2dmoA6 ASN 30 HB2 -0.13 0.17 0.01 -0.04 2.88 2.89 2dmoA6 ASN 30 HB3 -0.08 0.01 -0.00 -0.04 2.79 2.68 2dmoA6 ASN 30 HD21 0.01 0.02 -0.79 -0.04 7.03 6.23 2dmoA6 ASN 30 HD22 0.07 0.01 -0.17 -0.04 7.74 7.61 2dmoA6 ILE 31 H 0.03 0.17 0.18 -0.55 8.25 8.08 2dmoA6 ILE 31 HA -0.08 0.40 1.13 -0.75 4.18 4.87 2dmoA6 ILE 31 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 2dmoA6 ILE 31 HG12 -0.03 -0.05 -0.25 -0.04 1.49 1.12 2dmoA6 ILE 31 HG13 -0.03 0.01 -0.08 -0.04 1.21 1.06 2dmoA6 ILE 31 HG23 -0.19 0.01 -0.12 -0.04 0.93 0.59 2dmoA6 ILE 31 HD13 -0.05 0.04 -0.22 -0.04 0.88 0.61 2dmoA6 VAL 32 H -0.09 0.71 0.35 -0.55 8.24 8.65 2dmoA6 VAL 32 HA -0.18 0.23 1.01 -0.75 4.13 4.44 2dmoA6 VAL 32 HB 0.01 -0.07 -0.09 -0.04 2.12 1.94 2dmoA6 VAL 32 HG13 -0.08 -0.01 -0.33 -0.04 0.97 0.51 2dmoA6 VAL 32 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.82 2dmoA6 PHE 33 H -0.14 0.34 0.22 -0.55 8.34 8.20 2dmoA6 PHE 33 HA 0.09 0.18 0.30 -0.75 4.62 4.43 2dmoA6 PHE 33 HB2 0.05 -0.04 0.12 -0.04 3.15 3.24 2dmoA6 PHE 33 HB3 0.05 -0.02 -0.18 -0.04 3.06 2.86 2dmoA6 PHE 33 HD2 0.05 0.04 -0.09 -0.04 7.28 7.24 2dmoA6 PHE 33 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 2dmoA6 PHE 33 HZ 0.02 0.04 -0.02 -0.04 7.32 7.32 2dmoA6 VAL 34 H 0.20 0.78 0.11 -0.55 8.24 8.77 2dmoA6 VAL 34 HA 0.05 0.03 0.51 -0.75 4.13 3.96 2dmoA6 VAL 34 HB -0.00 -0.00 0.17 -0.04 2.12 2.25 2dmoA6 VAL 34 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.61 2dmoA6 VAL 34 HG23 -0.31 0.04 -0.05 -0.04 0.95 0.58 2dmoA6 LEU 35 H 0.07 0.65 0.43 -0.55 8.37 8.96 2dmoA6 LEU 35 HA 0.05 0.01 0.55 -0.75 4.35 4.20 2dmoA6 LEU 35 HB2 0.05 -0.02 0.25 -0.04 1.64 1.88 2dmoA6 LEU 35 HB3 0.04 -0.05 0.06 -0.04 1.64 1.65 2dmoA6 LEU 35 HG 0.09 0.11 0.09 -0.04 1.64 1.88 2dmoA6 LEU 35 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.83 2dmoA6 LEU 35 HD23 0.07 -0.04 -0.08 -0.04 0.89 0.79 2dmoA6 LYS 36 H 0.04 0.25 0.25 -0.55 8.42 8.40 2dmoA6 LYS 36 HA 0.02 0.23 0.67 -0.75 4.32 4.49 2dmoA6 LYS 36 HB2 0.03 -0.04 0.00 -0.04 1.87 1.82 2dmoA6 LYS 36 HB3 0.02 -0.06 0.14 -0.04 1.79 1.85 2dmoA6 LYS 36 HG2 0.02 0.09 -0.50 -0.04 1.46 1.03 2dmoA6 LYS 36 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.36 2dmoA6 LYS 36 HD2 0.02 0.05 0.21 -0.04 1.69 1.93 2dmoA6 LYS 36 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 2dmoA6 LYS 36 HE2 0.02 -0.06 0.09 -0.04 2.99 2.99 2dmoA6 LYS 36 HE3 0.02 0.02 0.06 -0.04 2.99 3.05 2dmoA6 LYS 37 H 0.02 0.33 0.20 -0.55 8.42 8.41 2dmoA6 LYS 37 HA 0.05 0.10 0.68 -0.75 4.32 4.40 2dmoA6 LYS 37 HB2 0.01 -0.16 0.08 -0.04 1.87 1.77 2dmoA6 LYS 37 HB3 -0.00 0.17 -0.10 -0.04 1.79 1.82 2dmoA6 LYS 37 HG2 0.01 0.00 -0.04 -0.04 1.46 1.39 2dmoA6 LYS 37 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.29 2dmoA6 LYS 37 HD2 -0.03 0.05 -0.18 -0.04 1.69 1.49 2dmoA6 LYS 37 HD3 0.00 0.07 -0.08 -0.04 1.68 1.63 2dmoA6 LYS 37 HE2 -0.03 -0.08 -0.07 -0.04 2.99 2.76 2dmoA6 LYS 37 HE3 -0.03 0.08 -0.08 -0.04 2.99 2.92 2dmoA6 GLY 38 H 0.07 0.34 0.23 -0.55 8.43 8.52 2dmoA6 GLY 38 HA2 0.03 0.28 0.89 -0.51 4.01 4.71 2dmoA6 GLY 38 HA3 0.05 0.07 0.37 -0.51 4.01 3.99 2dmoA6 ASN 39 H 0.03 0.08 -0.19 -0.55 8.53 7.90 2dmoA6 ASN 39 HA -0.00 -0.02 0.30 -0.75 4.76 4.28 2dmoA6 ASN 39 HB2 0.01 0.20 0.04 -0.04 2.88 3.09 2dmoA6 ASN 39 HB3 -0.00 0.00 0.16 -0.04 2.79 2.92 2dmoA6 ASN 39 HD21 0.01 0.05 -0.11 -0.04 7.03 6.94 2dmoA6 ASN 39 HD22 0.01 0.03 -0.08 -0.04 7.74 7.66 2dmoA6 ASP 40 H 0.06 -0.05 -0.43 -0.55 8.40 7.43 2dmoA6 ASP 40 HA 0.03 0.29 0.87 -0.75 4.63 5.07 2dmoA6 ASP 40 HB2 0.15 -0.07 0.01 -0.04 2.71 2.75 2dmoA6 ASP 40 HB3 0.17 0.02 0.16 -0.04 2.70 3.00 2dmoA6 ASN 41 H -0.05 0.14 -0.25 -0.55 8.53 7.82 2dmoA6 ASN 41 HA -0.22 -0.13 0.33 -0.75 4.76 3.99 2dmoA6 ASN 41 HB2 -0.18 0.03 -0.15 -0.04 2.88 2.54 2dmoA6 ASN 41 HB3 -0.36 0.25 0.10 -0.04 2.79 2.74 2dmoA6 ASN 41 HD21 -0.24 0.04 0.05 -0.04 7.03 6.84 2dmoA6 ASN 41 HD22 -0.35 0.02 0.05 -0.04 7.74 7.41 2dmoA6 TRP 42 H 0.07 -0.08 -0.37 -0.55 7.97 7.04 2dmoA6 TRP 42 HA 0.00 0.26 0.60 -0.75 4.62 4.73 2dmoA6 TRP 42 HB2 -0.01 -0.05 -0.10 -0.04 3.23 3.03 2dmoA6 TRP 42 HB3 0.00 0.00 -0.11 -0.04 3.23 3.08 2dmoA6 TRP 42 HD1 -0.01 0.15 -0.10 -0.04 7.22 7.22 2dmoA6 TRP 42 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.07 2dmoA6 TRP 42 HE3 0.03 -0.09 -0.24 -0.04 7.59 7.24 2dmoA6 TRP 42 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.32 2dmoA6 TRP 42 HZ3 0.08 0.24 -0.33 -0.04 7.13 7.08 2dmoA6 TRP 42 HH2 0.08 -0.01 -0.05 -0.04 7.19 7.17 2dmoA6 ALA 43 H 0.21 0.78 0.30 -0.55 8.40 9.14 2dmoA6 ALA 43 HA 0.09 0.10 1.07 -0.75 4.34 4.85 2dmoA6 ALA 43 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 2dmoA6 THR 44 H 0.06 0.32 0.17 -0.55 8.28 8.28 2dmoA6 THR 44 HA 0.08 0.41 0.93 -0.75 4.39 5.06 2dmoA6 THR 44 HB 0.05 -0.17 0.27 -0.04 4.32 4.43 2dmoA6 THR 44 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 2dmoA6 VAL 45 H 0.08 0.23 0.16 -0.55 8.24 8.16 2dmoA6 VAL 45 HA 0.08 0.22 0.92 -0.75 4.13 4.59 2dmoA6 VAL 45 HB 0.06 -0.09 -0.14 -0.04 2.12 1.90 2dmoA6 VAL 45 HG13 0.01 0.01 -0.29 -0.04 0.97 0.67 2dmoA6 VAL 45 HG23 0.05 -0.00 -0.21 -0.04 0.95 0.75 2dmoA6 MET 46 H 0.13 0.23 0.17 -0.55 8.47 8.45 2dmoA6 MET 46 HA 0.13 0.40 0.88 -0.75 4.52 5.17 2dmoA6 MET 46 HB2 0.22 0.03 0.09 -0.04 2.15 2.45 2dmoA6 MET 46 HB3 0.18 -0.12 -0.06 -0.04 2.03 2.00 2dmoA6 MET 46 HG2 0.09 0.04 -0.17 -0.04 2.63 2.54 2dmoA6 MET 46 HG3 0.10 0.04 -0.28 -0.04 2.56 2.38 2dmoA6 MET 46 HE3 0.06 -0.02 -0.12 -0.04 2.10 1.98 2dmoA6 PHE 47 H 0.19 0.64 0.23 -0.55 8.34 8.85 2dmoA6 PHE 47 HA -0.00 0.16 1.05 -0.75 4.62 5.08 2dmoA6 PHE 47 HB2 -0.00 -0.01 -0.10 -0.04 3.15 3.00 2dmoA6 PHE 47 HB3 0.01 0.07 0.14 -0.04 3.06 3.23 2dmoA6 PHE 47 HD2 -0.03 0.06 0.05 -0.04 7.28 7.32 2dmoA6 PHE 47 HE2 -0.03 0.00 0.01 -0.04 7.38 7.32 2dmoA6 PHE 47 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25 2dmoA6 ASN 48 H -0.22 0.22 0.14 -0.55 8.53 8.13 2dmoA6 ASN 48 HA -0.15 0.04 0.33 -0.75 4.76 4.23 2dmoA6 ASN 48 HB2 -0.67 -0.03 -0.12 -0.04 2.88 2.01 2dmoA6 ASN 48 HB3 -0.21 0.15 0.11 -0.04 2.79 2.80 2dmoA6 ASN 48 HD21 -0.21 -0.03 0.08 -0.04 7.03 6.83 2dmoA6 ASN 48 HD22 -0.11 0.01 0.04 -0.04 7.74 7.64 2dmoA6 GLY 49 H 0.03 -0.04 -0.42 -0.55 8.43 7.46 2dmoA6 GLY 49 HA2 0.04 -0.03 0.20 -0.51 4.01 3.71 2dmoA6 GLY 49 HA3 0.01 0.16 0.58 -0.51 4.01 4.24 2dmoA6 GLN 50 H 0.07 -0.09 -0.24 -0.55 8.47 7.67 2dmoA6 GLN 50 HA 0.05 0.18 0.97 -0.75 4.36 4.81 2dmoA6 GLN 50 HB2 0.14 0.03 0.19 -0.04 2.15 2.47 2dmoA6 GLN 50 HB3 0.08 0.04 0.01 -0.04 2.02 2.11 2dmoA6 GLN 50 HG2 0.04 0.03 -0.10 -0.04 2.40 2.33 2dmoA6 GLN 50 HG3 0.03 0.10 -0.35 -0.04 2.39 2.13 2dmoA6 GLN 50 HE21 0.19 0.12 0.00 -0.04 6.97 7.24 2dmoA6 GLN 50 HE22 0.15 -0.05 -0.02 -0.04 7.69 7.73 2dmoA6 LYS 51 H 0.05 0.19 0.14 -0.55 8.42 8.25 2dmoA6 LYS 51 HA 0.07 0.30 0.88 -0.75 4.32 4.82 2dmoA6 LYS 51 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 2dmoA6 LYS 51 HB3 0.03 -0.00 0.13 -0.04 1.79 1.91 2dmoA6 LYS 51 HG2 0.03 -0.00 -0.09 -0.04 1.46 1.36 2dmoA6 LYS 51 HG3 0.05 0.10 0.10 -0.04 1.46 1.67 2dmoA6 LYS 51 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 2dmoA6 LYS 51 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 2dmoA6 LYS 51 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2dmoA6 LYS 51 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 2dmoA6 GLY 52 H 0.07 0.34 0.28 -0.55 8.43 8.57 2dmoA6 GLY 52 HA2 0.04 0.25 0.65 -0.51 4.01 4.43 2dmoA6 GLY 52 HA3 0.06 -0.05 0.44 -0.51 4.01 3.95 2dmoA6 LEU 53 H 0.09 0.04 0.28 -0.55 8.37 8.23 2dmoA6 LEU 53 HA 0.19 0.27 0.94 -0.75 4.35 4.99 2dmoA6 LEU 53 HB2 -0.07 -0.06 0.02 -0.04 1.64 1.50 2dmoA6 LEU 53 HB3 0.15 0.00 -0.07 -0.04 1.64 1.68 2dmoA6 LEU 53 HG -0.01 0.04 -0.50 -0.04 1.64 1.12 2dmoA6 LEU 53 HD13 -0.27 -0.01 -0.13 -0.04 0.93 0.48 2dmoA6 LEU 53 HD23 0.05 0.00 -0.19 -0.04 0.89 0.71 2dmoA6 VAL 54 H 0.31 0.48 0.31 -0.55 8.24 8.79 2dmoA6 VAL 54 HA 0.31 0.21 0.81 -0.75 4.13 4.71 2dmoA6 VAL 54 HB 0.06 0.09 -0.01 -0.04 2.12 2.22 2dmoA6 VAL 54 HG13 0.09 0.05 -0.09 -0.04 0.97 0.98 2dmoA6 VAL 54 HG23 0.06 -0.04 -0.12 -0.04 0.95 0.80 2dmoA6 PRO 55 HA -0.48 0.26 0.36 -0.51 4.44 4.07 2dmoA6 PRO 55 HB2 -0.10 -0.16 -0.01 -0.04 2.28 1.96 2dmoA6 PRO 55 HB3 -0.42 0.14 0.13 -0.04 2.02 1.84 2dmoA6 PRO 55 HG2 0.19 0.03 0.12 -0.04 2.03 2.32 2dmoA6 PRO 55 HG3 0.23 0.05 0.09 -0.04 2.03 2.36 2dmoA6 PRO 55 HD2 0.09 0.18 0.22 -0.04 3.68 4.12 2dmoA6 PRO 55 HD3 -0.03 0.17 0.18 -0.04 3.65 3.92 2dmoA6 CYS 56 H -0.19 0.05 -0.02 -0.55 8.50 7.79 2dmoA6 CYS 56 HA -0.08 0.20 0.39 -0.75 4.58 4.34 2dmoA6 CYS 56 HB2 -0.07 -0.01 -0.04 -0.04 2.97 2.81 2dmoA6 CYS 56 HB3 -0.10 -0.10 0.03 -0.04 2.97 2.77 2dmoA6 ASN 57 H -0.21 -0.00 -0.04 -0.55 8.53 7.74 2dmoA6 ASN 57 HA -0.14 0.14 0.38 -0.75 4.76 4.38 2dmoA6 ASN 57 HB2 -0.28 0.08 0.09 -0.04 2.88 2.72 2dmoA6 ASN 57 HB3 -0.26 -0.06 0.11 -0.04 2.79 2.54 2dmoA6 ASN 57 HD21 -0.55 0.04 -0.07 -0.04 7.03 6.40 2dmoA6 ASN 57 HD22 -1.43 0.00 -0.09 -0.04 7.74 6.18 2dmoA6 TYR 58 H -0.10 0.01 -0.77 -0.55 8.29 6.88 2dmoA6 TYR 58 HA -0.03 0.22 0.68 -0.75 4.56 4.67 2dmoA6 TYR 58 HB2 -0.05 0.08 0.06 -0.04 3.06 3.11 2dmoA6 TYR 58 HB3 -0.02 -0.09 0.24 -0.04 2.98 3.07 2dmoA6 TYR 58 HD2 -0.03 0.09 0.02 -0.04 7.15 7.18 2dmoA6 TYR 58 HE2 -0.05 0.06 -0.02 -0.04 6.85 6.79 2dmoA6 LEU 59 H 0.01 0.40 -0.59 -0.55 8.37 7.65 2dmoA6 LEU 59 HA 0.03 0.11 0.82 -0.75 4.35 4.56 2dmoA6 LEU 59 HB2 0.01 0.13 0.02 -0.04 1.64 1.75 2dmoA6 LEU 59 HB3 0.13 -0.07 -0.03 -0.04 1.64 1.62 2dmoA6 LEU 59 HG 0.01 0.11 -0.43 -0.04 1.64 1.30 2dmoA6 LEU 59 HD13 -0.08 -0.02 -0.23 -0.04 0.93 0.56 2dmoA6 LEU 59 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.69 2dmoA6 GLU 60 H 0.09 0.27 0.20 -0.55 8.60 8.61 2dmoA6 GLU 60 HA 0.04 0.20 0.83 -0.75 4.29 4.61 2dmoA6 GLU 60 HB2 -0.01 0.03 -0.14 -0.04 2.09 1.92 2dmoA6 GLU 60 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 2dmoA6 GLU 60 HG2 -0.07 0.11 -0.31 -0.04 2.34 2.03 2dmoA6 GLU 60 HG3 -0.03 -0.00 0.04 -0.04 2.34 2.31 2dmoA6 PRO 61 HA -1.02 0.04 0.46 -0.51 4.44 3.41 2dmoA6 PRO 61 HB2 -0.13 0.05 -0.10 -0.04 2.28 2.05 2dmoA6 PRO 61 HB3 -0.14 0.02 0.03 -0.04 2.02 1.90 2dmoA6 PRO 61 HG2 -0.06 0.04 0.12 -0.04 2.03 2.08 2dmoA6 PRO 61 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2dmoA6 PRO 61 HD2 -0.03 0.12 0.22 -0.04 3.68 3.95 2dmoA6 PRO 61 HD3 0.03 0.15 0.13 -0.04 3.65 3.91 2dmoA6 VAL 62 H -0.34 0.40 0.38 -0.55 8.24 8.13 2dmoA6 VAL 62 HA -0.08 0.17 0.82 -0.75 4.13 4.28 2dmoA6 VAL 62 HB -0.06 0.09 -0.00 -0.04 2.12 2.11 2dmoA6 VAL 62 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 2dmoA6 VAL 62 HG23 -0.08 -0.03 -0.22 -0.04 0.95 0.57 2dmoA6 SER 63 H -0.09 0.26 0.15 -0.55 8.46 8.23 2dmoA6 SER 63 HA -0.01 0.14 0.79 -0.75 4.49 4.66 2dmoA6 SER 63 HB2 0.05 -0.08 0.17 -0.04 3.95 4.05 2dmoA6 SER 63 HB3 0.04 -0.00 0.25 -0.04 3.93 4.17 2dmoA6 GLY 64 H -0.02 0.26 -0.03 -0.55 8.43 8.09 2dmoA6 GLY 64 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 2dmoA6 GLY 64 HA3 -0.01 0.00 0.30 -0.51 4.01 3.79 2dmoA6 PRO 65 HA 0.00 0.06 0.44 -0.51 4.44 4.44 2dmoA6 PRO 65 HB2 0.00 0.02 -0.07 -0.04 2.28 2.19 2dmoA6 PRO 65 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2dmoA6 PRO 65 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2dmoA6 PRO 65 HG3 0.00 0.04 0.06 -0.04 2.03 2.08 2dmoA6 PRO 65 HD2 -0.00 0.01 0.18 -0.04 3.68 3.83 2dmoA6 PRO 65 HD3 -0.00 0.11 0.15 -0.04 3.65 3.87 2dmoA6 SER 66 H 0.01 0.23 0.19 -0.55 8.46 8.34 2dmoA6 SER 66 HA 0.01 0.06 0.67 -0.75 4.49 4.47 2dmoA6 SER 66 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 2dmoA6 SER 66 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.81 2dmoA6 SER 67 H 0.00 0.03 0.15 -0.55 8.46 8.10 2dmoA6 SER 67 HA 0.00 0.24 0.94 -0.75 4.49 4.91 2dmoA6 SER 67 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 2dmoA6 SER 67 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2dmoA6 GLY 68 H -0.00 -0.07 0.06 -0.55 8.43 7.87 2dmoA6 GLY 68 HA2 -0.00 0.23 0.58 -0.51 4.01 4.31 2dmoA6 GLY 68 HA3 -0.01 0.04 0.17 -0.51 4.01 3.70