============================================================================= 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 5.467 5.473 -1.837 -99.200 -91.000 PHE 14 1.000 9.743 -9.821 -7.695 -99.200 -91.000 PHE 16 1.000 5.063 -9.873 3.885 -99.200 -91.000 PHE 33 1.000 -2.448 6.562 -7.335 -99.200 -91.000 TRP 42 1.040 1.427 -4.814 8.897 -99.200 -91.000 TRP6 42 1.020 1.578 -6.007 6.868 -99.200 -91.000 PHE 47 1.000 -3.169 -1.987 -8.626 -99.200 -91.000 TYR 58 0.840 10.807 -6.504 1.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmoA1 GLY 1 HA2 -0.01 -0.09 0.22 -0.51 4.01 3.62 2dmoA1 GLY 1 HA3 -0.01 -0.03 0.14 -0.51 4.01 3.61 2dmoA1 SER 2 H -0.03 0.11 0.09 -0.55 8.46 8.09 2dmoA1 SER 2 HA -0.02 0.20 0.88 -0.75 4.49 4.79 2dmoA1 SER 2 HB2 -0.04 -0.00 0.02 -0.04 3.95 3.89 2dmoA1 SER 2 HB3 -0.03 -0.11 0.14 -0.04 3.93 3.88 2dmoA1 SER 3 H -0.03 0.07 0.11 -0.55 8.46 8.07 2dmoA1 SER 3 HA -0.04 0.13 0.38 -0.75 4.49 4.21 2dmoA1 SER 3 HB2 -0.03 0.02 0.12 -0.04 3.95 4.02 2dmoA1 SER 3 HB3 -0.03 0.00 0.01 -0.04 3.93 3.87 2dmoA1 GLY 4 H -0.06 0.12 0.12 -0.55 8.43 8.06 2dmoA1 GLY 4 HA2 -0.09 0.02 0.26 -0.51 4.01 3.70 2dmoA1 GLY 4 HA3 -0.09 0.04 0.68 -0.51 4.01 4.13 2dmoA1 SER 5 H -0.26 0.06 0.10 -0.55 8.46 7.81 2dmoA1 SER 5 HA -1.43 -0.02 0.28 -0.75 4.49 2.57 2dmoA1 SER 5 HB2 -0.24 0.16 0.22 -0.04 3.95 4.06 2dmoA1 SER 5 HB3 -0.35 -0.03 0.10 -0.04 3.93 3.62 2dmoA1 SER 6 H -0.47 0.06 -0.11 -0.55 8.46 7.40 2dmoA1 SER 6 HA -0.17 0.19 0.85 -0.75 4.49 4.60 2dmoA1 SER 6 HB2 -0.10 -0.08 -0.02 -0.04 3.95 3.71 2dmoA1 SER 6 HB3 -0.06 0.02 -0.05 -0.04 3.93 3.80 2dmoA1 GLY 7 H 0.04 0.25 0.09 -0.55 8.43 8.27 2dmoA1 GLY 7 HA2 0.10 0.08 0.26 -0.51 4.01 3.94 2dmoA1 GLY 7 HA3 0.19 0.19 0.55 -0.51 4.01 4.43 2dmoA1 GLU 8 H 0.17 0.48 0.20 -0.55 8.60 8.91 2dmoA1 GLU 8 HA 0.16 0.13 0.80 -0.75 4.29 4.62 2dmoA1 GLU 8 HB2 0.23 -0.00 0.17 -0.04 2.09 2.44 2dmoA1 GLU 8 HB3 0.22 0.04 -0.01 -0.04 1.99 2.20 2dmoA1 GLU 8 HG2 0.11 -0.04 -0.06 -0.04 2.34 2.32 2dmoA1 GLU 8 HG3 0.12 0.01 -0.00 -0.04 2.34 2.43 2dmoA1 ALA 9 H 0.07 0.19 0.15 -0.55 8.40 8.26 2dmoA1 ALA 9 HA -0.22 0.12 0.35 -0.75 4.34 3.85 2dmoA1 ALA 9 HB3 -0.21 0.02 0.05 -0.04 1.41 1.23 2dmoA1 HIS 10 H 0.00 0.39 0.41 -0.55 8.41 8.67 2dmoA1 HIS 10 HA -0.04 0.22 1.07 -0.75 4.63 5.13 2dmoA1 HIS 10 HB2 -0.02 0.04 0.09 -0.04 3.26 3.33 2dmoA1 HIS 10 HB3 -0.02 -0.05 -0.10 -0.04 3.20 2.99 2dmoA1 HIS 10 HD2 -0.01 -0.04 -0.58 -0.04 6.97 6.30 2dmoA1 HIS 10 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.56 2dmoA1 ARG 11 H -0.02 0.52 0.24 -0.55 8.46 8.64 2dmoA1 ARG 11 HA -0.03 0.33 0.81 -0.75 4.34 4.69 2dmoA1 ARG 11 HB2 -0.04 -0.00 -0.02 -0.04 1.90 1.80 2dmoA1 ARG 11 HB3 -0.02 -0.02 0.11 -0.04 1.80 1.82 2dmoA1 ARG 11 HG2 -0.02 -0.03 -0.18 -0.04 1.67 1.39 2dmoA1 ARG 11 HG3 -0.04 0.01 -0.09 -0.04 1.67 1.50 2dmoA1 ARG 11 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2dmoA1 ARG 11 HD3 -0.03 0.04 -0.09 -0.04 3.22 3.11 2dmoA1 VAL 12 H -0.06 0.37 0.30 -0.55 8.24 8.30 2dmoA1 VAL 12 HA -0.01 0.15 0.56 -0.75 4.13 4.07 2dmoA1 VAL 12 HB -0.14 -0.18 0.22 -0.04 2.12 1.98 2dmoA1 VAL 12 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.80 2dmoA1 VAL 12 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 2dmoA1 LEU 13 H 0.02 0.53 0.26 -0.55 8.37 8.63 2dmoA1 LEU 13 HA -0.05 0.09 0.92 -0.75 4.35 4.56 2dmoA1 LEU 13 HB2 0.14 0.03 -0.04 -0.04 1.64 1.72 2dmoA1 LEU 13 HB3 0.08 -0.04 0.04 -0.04 1.64 1.68 2dmoA1 LEU 13 HG 0.05 0.05 -0.19 -0.04 1.64 1.51 2dmoA1 LEU 13 HD13 0.07 0.00 -0.20 -0.04 0.93 0.77 2dmoA1 LEU 13 HD23 0.02 -0.00 -0.26 -0.04 0.89 0.61 2dmoA1 PHE 14 H 0.05 0.09 0.13 -0.55 8.34 8.05 2dmoA1 PHE 14 HA -0.10 0.04 0.35 -0.75 4.62 4.16 2dmoA1 PHE 14 HB2 -0.03 -0.01 0.13 -0.04 3.15 3.19 2dmoA1 PHE 14 HB3 -0.07 0.03 -0.02 -0.04 3.06 2.96 2dmoA1 PHE 14 HD2 -0.05 -0.01 0.04 -0.04 7.28 7.22 2dmoA1 PHE 14 HE2 -0.03 0.02 0.00 -0.04 7.38 7.33 2dmoA1 PHE 14 HZ -0.03 0.02 0.02 -0.04 7.32 7.28 2dmoA1 GLY 15 H 0.01 0.15 0.03 -0.55 8.43 8.07 2dmoA1 GLY 15 HA2 -0.21 -0.01 0.34 -0.51 4.01 3.62 2dmoA1 GLY 15 HA3 -1.11 0.14 0.65 -0.51 4.01 3.18 2dmoA1 PHE 16 H -0.68 0.23 0.10 -0.55 8.34 7.44 2dmoA1 PHE 16 HA -0.11 0.15 0.80 -0.75 4.62 4.70 2dmoA1 PHE 16 HB2 0.09 -0.01 0.05 -0.04 3.15 3.24 2dmoA1 PHE 16 HB3 -0.01 0.05 0.08 -0.04 3.06 3.14 2dmoA1 PHE 16 HD2 0.08 0.04 -0.04 -0.04 7.28 7.31 2dmoA1 PHE 16 HE2 0.26 -0.00 -0.06 -0.04 7.38 7.53 2dmoA1 PHE 16 HZ 0.27 -0.00 -0.06 -0.04 7.32 7.48 2dmoA1 VAL 17 H -1.10 0.13 0.08 -0.55 8.24 6.80 2dmoA1 VAL 17 HA -0.25 0.28 0.90 -0.75 4.13 4.30 2dmoA1 VAL 17 HB -0.31 -0.04 0.20 -0.04 2.12 1.93 2dmoA1 VAL 17 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.72 2dmoA1 VAL 17 HG23 -0.12 0.02 -0.14 -0.04 0.95 0.68 2dmoA1 PRO 18 HA 0.15 0.01 0.35 -0.51 4.44 4.44 2dmoA1 PRO 18 HB2 0.16 0.06 0.03 -0.04 2.28 2.49 2dmoA1 PRO 18 HB3 0.48 -0.03 0.07 -0.04 2.02 2.50 2dmoA1 PRO 18 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2dmoA1 PRO 18 HG3 0.15 0.04 0.05 -0.04 2.03 2.23 2dmoA1 PRO 18 HD2 -0.09 0.17 0.13 -0.04 3.68 3.85 2dmoA1 PRO 18 HD3 0.07 0.09 -0.26 -0.04 3.65 3.50 2dmoA1 GLU 19 H -0.08 0.39 0.26 -0.55 8.60 8.62 2dmoA1 GLU 19 HA -0.02 0.21 0.88 -0.75 4.29 4.61 2dmoA1 GLU 19 HB2 -0.07 0.00 -0.09 -0.04 2.09 1.90 2dmoA1 GLU 19 HB3 -0.05 -0.01 0.21 -0.04 1.99 2.09 2dmoA1 GLU 19 HG2 -0.02 -0.04 -0.10 -0.04 2.34 2.14 2dmoA1 GLU 19 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.29 2dmoA1 THR 20 H -0.00 0.50 0.05 -0.55 8.28 8.28 2dmoA1 THR 20 HA -0.01 0.11 0.50 -0.75 4.39 4.24 2dmoA1 THR 20 HB -0.05 -0.25 0.09 -0.04 4.32 4.08 2dmoA1 THR 20 HG23 0.00 0.03 0.10 -0.04 1.22 1.31 2dmoA1 LYS 21 H -0.03 0.10 0.15 -0.55 8.42 8.09 2dmoA1 LYS 21 HA -0.02 0.16 0.47 -0.75 4.32 4.18 2dmoA1 LYS 21 HB2 -0.02 0.05 0.05 -0.04 1.87 1.91 2dmoA1 LYS 21 HB3 -0.02 0.01 0.11 -0.04 1.79 1.86 2dmoA1 LYS 21 HG2 -0.03 0.04 0.06 -0.04 1.46 1.49 2dmoA1 LYS 21 HG3 -0.04 -0.22 0.18 -0.04 1.46 1.34 2dmoA1 LYS 21 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.52 2dmoA1 LYS 21 HD3 -0.04 0.11 -0.39 -0.04 1.68 1.32 2dmoA1 LYS 21 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2dmoA1 LYS 21 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2dmoA1 GLU 22 H -0.07 -0.06 -0.07 -0.55 8.60 7.86 2dmoA1 GLU 22 HA -0.06 0.16 0.51 -0.75 4.29 4.14 2dmoA1 GLU 22 HB2 -0.12 -0.02 0.10 -0.04 2.09 2.01 2dmoA1 GLU 22 HB3 -0.21 -0.07 0.08 -0.04 1.99 1.75 2dmoA1 GLU 22 HG2 -0.11 -0.00 -0.04 -0.04 2.34 2.15 2dmoA1 GLU 22 HG3 -0.10 0.03 -0.00 -0.04 2.34 2.22 2dmoA1 GLU 23 H -0.12 -0.05 -0.10 -0.55 8.60 7.78 2dmoA1 GLU 23 HA -0.03 -0.12 0.51 -0.75 4.29 3.89 2dmoA1 GLU 23 HB2 0.01 -0.14 -0.10 -0.04 2.09 1.82 2dmoA1 GLU 23 HB3 0.12 0.18 -0.07 -0.04 1.99 2.17 2dmoA1 GLU 23 HG2 0.24 0.00 -0.09 -0.04 2.34 2.45 2dmoA1 GLU 23 HG3 -0.31 -0.08 -0.05 -0.04 2.34 1.86 2dmoA1 LEU 24 H 0.04 0.00 0.08 -0.55 8.37 7.94 2dmoA1 LEU 24 HA 0.02 0.12 0.45 -0.75 4.35 4.19 2dmoA1 LEU 24 HB2 0.05 0.07 -0.25 -0.04 1.64 1.47 2dmoA1 LEU 24 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.53 2dmoA1 LEU 24 HG 0.00 0.02 -0.59 -0.04 1.64 1.03 2dmoA1 LEU 24 HD13 0.09 0.03 -0.14 -0.04 0.93 0.87 2dmoA1 LEU 24 HD23 0.11 -0.01 -0.20 -0.04 0.89 0.75 2dmoA1 GLN 25 H 0.01 0.16 0.16 -0.55 8.47 8.25 2dmoA1 GLN 25 HA -0.02 0.17 0.48 -0.75 4.36 4.24 2dmoA1 GLN 25 HB2 0.00 -0.05 0.21 -0.04 2.15 2.27 2dmoA1 GLN 25 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2dmoA1 GLN 25 HG2 -0.02 0.04 0.08 -0.04 2.40 2.46 2dmoA1 GLN 25 HG3 -0.00 0.11 0.16 -0.04 2.39 2.61 2dmoA1 GLN 25 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2dmoA1 GLN 25 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 2dmoA1 VAL 26 H -0.06 0.22 0.27 -0.55 8.24 8.12 2dmoA1 VAL 26 HA -0.22 0.15 0.79 -0.75 4.13 4.09 2dmoA1 VAL 26 HB -0.34 -0.06 0.08 -0.04 2.12 1.76 2dmoA1 VAL 26 HG13 -0.34 -0.01 -0.24 -0.04 0.97 0.34 2dmoA1 VAL 26 HG23 -0.10 0.04 -0.06 -0.04 0.95 0.79 2dmoA1 MET 27 H -0.26 0.09 0.11 -0.55 8.47 7.86 2dmoA1 MET 27 HA -0.12 0.23 0.84 -0.75 4.52 4.71 2dmoA1 MET 27 HB2 -0.10 -0.07 0.02 -0.04 2.15 1.97 2dmoA1 MET 27 HB3 -0.08 0.11 -0.05 -0.04 2.03 1.96 2dmoA1 MET 27 HG2 -0.05 0.05 -0.04 -0.04 2.63 2.55 2dmoA1 MET 27 HG3 -0.04 -0.02 -0.13 -0.04 2.56 2.33 2dmoA1 MET 27 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2dmoA1 PRO 28 HA -0.39 0.06 0.36 -0.51 4.44 3.95 2dmoA1 PRO 28 HB2 -0.83 0.04 0.01 -0.04 2.28 1.45 2dmoA1 PRO 28 HB3 -1.44 0.00 0.03 -0.04 2.02 0.57 2dmoA1 PRO 28 HG2 -0.13 0.04 0.13 -0.04 2.03 2.03 2dmoA1 PRO 28 HG3 -0.19 0.03 0.07 -0.04 2.03 1.91 2dmoA1 PRO 28 HD2 -0.10 0.08 0.18 -0.04 3.68 3.79 2dmoA1 PRO 28 HD3 -0.18 0.18 0.16 -0.04 3.65 3.77 2dmoA1 GLY 29 H -0.18 0.32 0.30 -0.55 8.43 8.32 2dmoA1 GLY 29 HA2 -0.07 0.06 0.35 -0.51 4.01 3.83 2dmoA1 GLY 29 HA3 -0.07 0.11 0.72 -0.51 4.01 4.26 2dmoA1 ASN 30 H -0.13 0.16 0.12 -0.55 8.53 8.13 2dmoA1 ASN 30 HA -0.02 0.16 0.75 -0.75 4.76 4.89 2dmoA1 ASN 30 HB2 -0.23 0.17 0.13 -0.04 2.88 2.90 2dmoA1 ASN 30 HB3 -0.28 0.03 0.02 -0.04 2.79 2.52 2dmoA1 ASN 30 HD21 0.04 0.02 -0.02 -0.04 7.03 7.02 2dmoA1 ASN 30 HD22 -0.17 0.01 0.03 -0.04 7.74 7.57 2dmoA1 ILE 31 H 0.08 0.13 0.17 -0.55 8.25 8.08 2dmoA1 ILE 31 HA -0.07 0.25 0.82 -0.75 4.18 4.43 2dmoA1 ILE 31 HB -0.00 -0.03 0.14 -0.04 1.89 1.96 2dmoA1 ILE 31 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 2dmoA1 ILE 31 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.13 2dmoA1 ILE 31 HG23 -0.29 -0.02 -0.09 -0.04 0.93 0.50 2dmoA1 ILE 31 HD13 -0.05 0.02 -0.23 -0.04 0.88 0.58 2dmoA1 VAL 32 H -0.09 0.39 0.32 -0.55 8.24 8.30 2dmoA1 VAL 32 HA 0.10 0.23 0.98 -0.75 4.13 4.69 2dmoA1 VAL 32 HB 0.07 -0.08 -0.05 -0.04 2.12 2.02 2dmoA1 VAL 32 HG13 -0.11 0.05 -0.23 -0.04 0.97 0.64 2dmoA1 VAL 32 HG23 0.00 0.07 0.03 -0.04 0.95 1.01 2dmoA1 PHE 33 H 0.24 0.35 0.19 -0.55 8.34 8.57 2dmoA1 PHE 33 HA 0.10 0.18 0.22 -0.75 4.62 4.37 2dmoA1 PHE 33 HB2 0.06 -0.05 0.02 -0.04 3.15 3.14 2dmoA1 PHE 33 HB3 0.06 0.05 -0.54 -0.04 3.06 2.59 2dmoA1 PHE 33 HD2 0.06 0.13 -0.21 -0.04 7.28 7.22 2dmoA1 PHE 33 HE2 0.03 0.04 -0.06 -0.04 7.38 7.35 2dmoA1 PHE 33 HZ 0.02 0.05 -0.05 -0.04 7.32 7.30 2dmoA1 VAL 34 H 0.17 0.77 0.28 -0.55 8.24 8.91 2dmoA1 VAL 34 HA 0.06 0.15 0.72 -0.75 4.13 4.30 2dmoA1 VAL 34 HB 0.01 -0.09 0.17 -0.04 2.12 2.17 2dmoA1 VAL 34 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.74 2dmoA1 VAL 34 HG23 -0.28 0.04 -0.02 -0.04 0.95 0.65 2dmoA1 LEU 35 H 0.06 0.60 0.33 -0.55 8.37 8.81 2dmoA1 LEU 35 HA 0.06 0.12 0.65 -0.75 4.35 4.42 2dmoA1 LEU 35 HB2 0.04 -0.11 0.11 -0.04 1.64 1.64 2dmoA1 LEU 35 HB3 0.04 -0.02 0.01 -0.04 1.64 1.62 2dmoA1 LEU 35 HG 0.08 0.08 -0.13 -0.04 1.64 1.63 2dmoA1 LEU 35 HD13 0.04 0.02 -0.10 -0.04 0.93 0.85 2dmoA1 LEU 35 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 2dmoA1 LYS 36 H 0.03 0.19 0.25 -0.55 8.42 8.33 2dmoA1 LYS 36 HA 0.02 0.24 0.72 -0.75 4.32 4.54 2dmoA1 LYS 36 HB2 0.03 -0.06 -0.01 -0.04 1.87 1.79 2dmoA1 LYS 36 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 2dmoA1 LYS 36 HG2 0.02 0.14 -0.44 -0.04 1.46 1.15 2dmoA1 LYS 36 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.34 2dmoA1 LYS 36 HD2 0.02 -0.06 0.06 -0.04 1.69 1.66 2dmoA1 LYS 36 HD3 0.02 0.11 0.14 -0.04 1.68 1.91 2dmoA1 LYS 36 HE2 0.02 0.05 0.01 -0.04 2.99 3.02 2dmoA1 LYS 36 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2dmoA1 LYS 37 H 0.01 0.24 0.10 -0.55 8.42 8.22 2dmoA1 LYS 37 HA 0.01 0.04 0.88 -0.75 4.32 4.49 2dmoA1 LYS 37 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 2dmoA1 LYS 37 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 2dmoA1 LYS 37 HG2 -0.05 0.06 -0.12 -0.04 1.46 1.31 2dmoA1 LYS 37 HG3 -0.01 -0.11 -0.66 -0.04 1.46 0.64 2dmoA1 LYS 37 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.54 2dmoA1 LYS 37 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 2dmoA1 LYS 37 HE2 -0.09 0.00 -0.06 -0.04 2.99 2.80 2dmoA1 LYS 37 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2dmoA1 GLY 38 H 0.04 0.20 0.12 -0.55 8.43 8.25 2dmoA1 GLY 38 HA2 0.02 0.22 0.75 -0.51 4.01 4.49 2dmoA1 GLY 38 HA3 0.05 0.05 0.36 -0.51 4.01 3.95 2dmoA1 ASN 39 H 0.02 0.20 0.10 -0.55 8.53 8.31 2dmoA1 ASN 39 HA -0.01 0.21 0.81 -0.75 4.76 5.01 2dmoA1 ASN 39 HB2 0.00 0.03 0.08 -0.04 2.88 2.95 2dmoA1 ASN 39 HB3 0.00 0.03 0.18 -0.04 2.79 2.96 2dmoA1 ASN 39 HD21 -0.00 -0.00 0.08 -0.04 7.03 7.06 2dmoA1 ASN 39 HD22 -0.01 0.02 0.05 -0.04 7.74 7.75 2dmoA1 ASP 40 H 0.03 0.10 -0.50 -0.55 8.40 7.48 2dmoA1 ASP 40 HA 0.02 0.29 0.83 -0.75 4.63 5.02 2dmoA1 ASP 40 HB2 0.15 -0.05 0.00 -0.04 2.71 2.77 2dmoA1 ASP 40 HB3 0.24 0.05 0.14 -0.04 2.70 3.09 2dmoA1 ASN 41 H -0.08 0.16 -0.15 -0.55 8.53 7.92 2dmoA1 ASN 41 HA -0.24 -0.00 0.29 -0.75 4.76 4.06 2dmoA1 ASN 41 HB2 -0.25 0.01 -0.18 -0.04 2.88 2.42 2dmoA1 ASN 41 HB3 -0.58 0.20 0.08 -0.04 2.79 2.45 2dmoA1 ASN 41 HD21 -0.80 0.08 0.08 -0.04 7.03 6.35 2dmoA1 ASN 41 HD22 -0.54 -0.03 0.07 -0.04 7.74 7.19 2dmoA1 TRP 42 H 0.04 -0.04 -0.47 -0.55 7.97 6.95 2dmoA1 TRP 42 HA -0.04 0.25 0.74 -0.75 4.62 4.83 2dmoA1 TRP 42 HB2 -0.02 -0.07 -0.07 -0.04 3.23 3.02 2dmoA1 TRP 42 HB3 -0.01 -0.03 -0.09 -0.04 3.23 3.06 2dmoA1 TRP 42 HD1 -0.03 0.03 -0.07 -0.04 7.22 7.12 2dmoA1 TRP 42 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.05 2dmoA1 TRP 42 HE3 -0.00 -0.06 -0.22 -0.04 7.59 7.26 2dmoA1 TRP 42 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.32 2dmoA1 TRP 42 HZ3 0.10 0.07 -0.24 -0.04 7.13 7.01 2dmoA1 TRP 42 HH2 0.22 -0.01 -0.08 -0.04 7.19 7.28 2dmoA1 ALA 43 H 0.16 0.76 0.26 -0.55 8.40 9.04 2dmoA1 ALA 43 HA 0.07 0.01 0.95 -0.75 4.34 4.62 2dmoA1 ALA 43 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 2dmoA1 THR 44 H 0.05 0.24 0.21 -0.55 8.28 8.23 2dmoA1 THR 44 HA 0.07 0.23 0.76 -0.75 4.39 4.70 2dmoA1 THR 44 HB 0.04 -0.16 0.15 -0.04 4.32 4.32 2dmoA1 THR 44 HG23 0.04 0.04 0.01 -0.04 1.22 1.26 2dmoA1 VAL 45 H 0.07 0.45 0.37 -0.55 8.24 8.58 2dmoA1 VAL 45 HA 0.09 0.22 0.96 -0.75 4.13 4.65 2dmoA1 VAL 45 HB 0.09 -0.10 -0.06 -0.04 2.12 2.01 2dmoA1 VAL 45 HG13 0.03 0.01 -0.35 -0.04 0.97 0.62 2dmoA1 VAL 45 HG23 0.07 0.06 -0.12 -0.04 0.95 0.92 2dmoA1 MET 46 H 0.18 0.21 0.18 -0.55 8.47 8.49 2dmoA1 MET 46 HA 0.14 0.39 0.92 -0.75 4.52 5.22 2dmoA1 MET 46 HB2 0.20 0.06 0.09 -0.04 2.15 2.47 2dmoA1 MET 46 HB3 0.13 -0.14 -0.02 -0.04 2.03 1.96 2dmoA1 MET 46 HG2 0.08 0.09 -0.05 -0.04 2.63 2.71 2dmoA1 MET 46 HG3 0.09 0.02 -0.28 -0.04 2.56 2.34 2dmoA1 MET 46 HE3 0.02 -0.02 -0.14 -0.04 2.10 1.92 2dmoA1 PHE 47 H 0.19 0.57 0.26 -0.55 8.34 8.81 2dmoA1 PHE 47 HA 0.11 0.09 0.83 -0.75 4.62 4.90 2dmoA1 PHE 47 HB2 0.05 0.02 -0.24 -0.04 3.15 2.93 2dmoA1 PHE 47 HB3 0.04 0.04 0.03 -0.04 3.06 3.13 2dmoA1 PHE 47 HD2 0.03 0.08 0.08 -0.04 7.28 7.43 2dmoA1 PHE 47 HE2 0.00 0.05 0.07 -0.04 7.38 7.46 2dmoA1 PHE 47 HZ 0.00 -0.02 0.04 -0.04 7.32 7.30 2dmoA1 ASN 48 H -0.31 0.21 0.16 -0.55 8.53 8.03 2dmoA1 ASN 48 HA -0.17 0.06 0.34 -0.75 4.76 4.24 2dmoA1 ASN 48 HB2 -0.36 -0.03 -0.13 -0.04 2.88 2.33 2dmoA1 ASN 48 HB3 -0.05 0.15 0.10 -0.04 2.79 2.95 2dmoA1 ASN 48 HD21 -0.23 -0.02 0.05 -0.04 7.03 6.79 2dmoA1 ASN 48 HD22 -0.09 0.01 0.03 -0.04 7.74 7.66 2dmoA1 GLY 49 H 0.00 -0.06 -0.43 -0.55 8.43 7.40 2dmoA1 GLY 49 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 2dmoA1 GLY 49 HA3 -0.01 0.15 0.54 -0.51 4.01 4.18 2dmoA1 GLN 50 H 0.07 0.06 -0.21 -0.55 8.47 7.86 2dmoA1 GLN 50 HA 0.04 0.16 0.98 -0.75 4.36 4.79 2dmoA1 GLN 50 HB2 0.12 0.07 0.11 -0.04 2.15 2.41 2dmoA1 GLN 50 HB3 0.07 0.04 0.01 -0.04 2.02 2.09 2dmoA1 GLN 50 HG2 0.04 0.01 -0.10 -0.04 2.40 2.30 2dmoA1 GLN 50 HG3 0.04 0.07 -0.37 -0.04 2.39 2.09 2dmoA1 GLN 50 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2dmoA1 GLN 50 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 2dmoA1 LYS 51 H 0.04 0.17 0.18 -0.55 8.42 8.26 2dmoA1 LYS 51 HA 0.07 0.35 1.00 -0.75 4.32 4.98 2dmoA1 LYS 51 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 2dmoA1 LYS 51 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 2dmoA1 LYS 51 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 2dmoA1 LYS 51 HG3 0.05 0.26 0.20 -0.04 1.46 1.92 2dmoA1 LYS 51 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 2dmoA1 LYS 51 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2dmoA1 LYS 51 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 2dmoA1 LYS 51 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2dmoA1 GLY 52 H 0.05 0.31 0.30 -0.55 8.43 8.54 2dmoA1 GLY 52 HA2 -0.00 0.24 0.56 -0.51 4.01 4.30 2dmoA1 GLY 52 HA3 0.03 -0.00 0.38 -0.51 4.01 3.91 2dmoA1 LEU 53 H -0.04 0.19 -0.05 -0.55 8.37 7.92 2dmoA1 LEU 53 HA 0.12 0.29 0.68 -0.75 4.35 4.69 2dmoA1 LEU 53 HB2 -0.33 -0.07 -0.02 -0.04 1.64 1.18 2dmoA1 LEU 53 HB3 -0.07 0.02 -0.10 -0.04 1.64 1.46 2dmoA1 LEU 53 HG -0.26 0.00 -0.11 -0.04 1.64 1.23 2dmoA1 LEU 53 HD13 0.12 -0.01 -0.35 -0.04 0.93 0.65 2dmoA1 LEU 53 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 2dmoA1 VAL 54 H 0.38 0.41 0.29 -0.55 8.24 8.77 2dmoA1 VAL 54 HA 0.58 0.13 0.63 -0.75 4.13 4.71 2dmoA1 VAL 54 HB 0.14 0.09 -0.04 -0.04 2.12 2.27 2dmoA1 VAL 54 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.90 2dmoA1 VAL 54 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.81 2dmoA1 PRO 55 HA -0.47 0.20 0.51 -0.51 4.44 4.17 2dmoA1 PRO 55 HB2 -0.10 -0.14 0.03 -0.04 2.28 2.03 2dmoA1 PRO 55 HB3 -0.55 0.09 0.13 -0.04 2.02 1.64 2dmoA1 PRO 55 HG2 0.19 0.10 0.12 -0.04 2.03 2.40 2dmoA1 PRO 55 HG3 0.27 0.02 0.07 -0.04 2.03 2.35 2dmoA1 PRO 55 HD2 0.24 0.18 0.19 -0.04 3.68 4.24 2dmoA1 PRO 55 HD3 0.31 0.12 0.14 -0.04 3.65 4.18 2dmoA1 CYS 56 H -0.20 0.15 0.11 -0.55 8.50 8.01 2dmoA1 CYS 56 HA -0.07 0.18 0.36 -0.75 4.58 4.29 2dmoA1 CYS 56 HB2 -0.09 -0.05 0.04 -0.04 2.97 2.83 2dmoA1 CYS 56 HB3 -0.11 -0.01 -0.01 -0.04 2.97 2.79 2dmoA1 ASN 57 H -0.22 -0.00 -0.15 -0.55 8.53 7.62 2dmoA1 ASN 57 HA -0.16 0.13 0.43 -0.75 4.76 4.39 2dmoA1 ASN 57 HB2 -0.29 -0.07 0.10 -0.04 2.88 2.58 2dmoA1 ASN 57 HB3 -0.55 0.03 -0.04 -0.04 2.79 2.19 2dmoA1 ASN 57 HD21 -0.27 -0.03 0.01 -0.04 7.03 6.70 2dmoA1 ASN 57 HD22 -0.20 0.02 0.01 -0.04 7.74 7.52 2dmoA1 TYR 58 H -0.07 0.04 -0.55 -0.55 8.29 7.16 2dmoA1 TYR 58 HA -0.01 0.20 0.74 -0.75 4.56 4.74 2dmoA1 TYR 58 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.10 2dmoA1 TYR 58 HB3 0.02 0.17 0.23 -0.04 2.98 3.36 2dmoA1 TYR 58 HD2 0.00 0.05 -0.00 -0.04 7.15 7.16 2dmoA1 TYR 58 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 2dmoA1 LEU 59 H 0.03 0.39 -0.55 -0.55 8.37 7.68 2dmoA1 LEU 59 HA 0.07 0.15 0.74 -0.75 4.35 4.55 2dmoA1 LEU 59 HB2 0.01 0.09 -0.05 -0.04 1.64 1.65 2dmoA1 LEU 59 HB3 0.10 -0.06 -0.11 -0.04 1.64 1.53 2dmoA1 LEU 59 HG 0.04 0.16 -0.51 -0.04 1.64 1.29 2dmoA1 LEU 59 HD13 -0.04 -0.03 -0.30 -0.04 0.93 0.52 2dmoA1 LEU 59 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.76 2dmoA1 GLU 60 H 0.10 0.30 0.12 -0.55 8.60 8.57 2dmoA1 GLU 60 HA 0.06 0.22 0.93 -0.75 4.29 4.75 2dmoA1 GLU 60 HB2 0.03 0.02 -0.09 -0.04 2.09 2.00 2dmoA1 GLU 60 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 2dmoA1 GLU 60 HG2 -0.04 0.13 -0.26 -0.04 2.34 2.12 2dmoA1 GLU 60 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 2dmoA1 PRO 61 HA -1.15 0.08 0.49 -0.51 4.44 3.36 2dmoA1 PRO 61 HB2 -0.13 -0.02 0.03 -0.04 2.28 2.11 2dmoA1 PRO 61 HB3 -0.07 0.02 0.09 -0.04 2.02 2.01 2dmoA1 PRO 61 HG2 -0.05 0.02 0.17 -0.04 2.03 2.13 2dmoA1 PRO 61 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2dmoA1 PRO 61 HD2 -0.01 0.11 0.26 -0.04 3.68 4.00 2dmoA1 PRO 61 HD3 0.06 0.18 0.17 -0.04 3.65 4.02 2dmoA1 VAL 62 H -0.44 0.61 0.33 -0.55 8.24 8.18 2dmoA1 VAL 62 HA -0.10 0.17 0.93 -0.75 4.13 4.37 2dmoA1 VAL 62 HB -0.12 -0.00 0.04 -0.04 2.12 1.99 2dmoA1 VAL 62 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.87 2dmoA1 VAL 62 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.69 2dmoA1 SER 63 H -0.08 0.14 -0.17 -0.55 8.46 7.81 2dmoA1 SER 63 HA -0.03 0.04 0.48 -0.75 4.49 4.23 2dmoA1 SER 63 HB2 -0.03 0.06 0.01 -0.04 3.95 3.95 2dmoA1 SER 63 HB3 -0.01 -0.03 0.14 -0.04 3.93 3.99 2dmoA1 GLY 64 H -0.00 0.09 0.11 -0.55 8.43 8.09 2dmoA1 GLY 64 HA2 -0.00 0.25 0.85 -0.51 4.01 4.59 2dmoA1 GLY 64 HA3 0.01 -0.01 0.37 -0.51 4.01 3.86 2dmoA1 PRO 65 HA 0.00 0.10 0.41 -0.51 4.44 4.44 2dmoA1 PRO 65 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 2dmoA1 PRO 65 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2dmoA1 PRO 65 HG2 0.01 0.00 0.11 -0.04 2.03 2.10 2dmoA1 PRO 65 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 2dmoA1 PRO 65 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 2dmoA1 PRO 65 HD3 0.00 0.17 0.18 -0.04 3.65 3.97 2dmoA1 SER 66 H 0.01 0.07 -0.12 -0.55 8.46 7.87 2dmoA1 SER 66 HA 0.01 0.10 0.58 -0.75 4.49 4.42 2dmoA1 SER 66 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 2dmoA1 SER 66 HB3 0.01 -0.04 0.15 -0.04 3.93 4.01 2dmoA1 SER 67 H 0.00 0.30 0.27 -0.55 8.46 8.49 2dmoA1 SER 67 HA 0.01 0.10 0.60 -0.75 4.49 4.44 2dmoA1 SER 67 HB2 0.00 -0.14 0.10 -0.04 3.95 3.87 2dmoA1 SER 67 HB3 0.00 0.12 -0.34 -0.04 3.93 3.67 2dmoA1 GLY 68 H 0.00 0.07 0.05 -0.55 8.43 8.01 2dmoA1 GLY 68 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 2dmoA1 GLY 68 HA3 0.00 0.13 0.27 -0.51 4.01 3.90