============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 22 1.000 2.942 -1.091 -1.923 -99.200 -91.000 HIS 35 0.900 5.271 7.754 2.067 -99.200 -91.000 PHE 51 1.000 8.104 -1.628 -2.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dalA9 GLY 1 HA2 0.00 -0.15 0.19 -0.51 4.01 3.54 2dalA9 GLY 1 HA3 -0.00 0.03 0.10 -0.51 4.01 3.62 2dalA9 SER 2 H 0.00 0.01 0.05 -0.55 8.46 7.98 2dalA9 SER 2 HA 0.00 0.19 0.65 -0.75 4.49 4.58 2dalA9 SER 2 HB2 0.00 -0.06 -0.04 -0.04 3.95 3.81 2dalA9 SER 2 HB3 0.00 -0.01 0.02 -0.04 3.93 3.91 2dalA9 SER 3 H 0.00 0.15 0.11 -0.55 8.46 8.17 2dalA9 SER 3 HA 0.01 0.17 0.87 -0.75 4.49 4.78 2dalA9 SER 3 HB2 0.00 -0.05 0.17 -0.04 3.95 4.04 2dalA9 SER 3 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 2dalA9 GLY 4 H 0.01 0.19 0.11 -0.55 8.43 8.19 2dalA9 GLY 4 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 2dalA9 GLY 4 HA3 0.00 -0.00 0.30 -0.51 4.01 3.80 2dalA9 SER 5 H 0.00 0.06 0.11 -0.55 8.46 8.08 2dalA9 SER 5 HA 0.00 0.06 0.45 -0.75 4.49 4.26 2dalA9 SER 5 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 2dalA9 SER 5 HB3 0.00 -0.07 0.10 -0.04 3.93 3.92 2dalA9 SER 6 H 0.00 0.10 0.19 -0.55 8.46 8.20 2dalA9 SER 6 HA 0.00 0.12 0.52 -0.75 4.49 4.38 2dalA9 SER 6 HB2 0.00 -0.00 0.18 -0.04 3.95 4.08 2dalA9 SER 6 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.88 2dalA9 GLY 7 H 0.00 0.03 0.08 -0.55 8.43 7.99 2dalA9 GLY 7 HA2 0.00 0.02 0.39 -0.51 4.01 3.90 2dalA9 GLY 7 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 2dalA9 GLY 8 H -0.00 0.16 0.23 -0.55 8.43 8.27 2dalA9 GLY 8 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 2dalA9 GLY 8 HA3 -0.00 0.12 0.60 -0.51 4.01 4.22 2dalA9 SER 9 H -0.00 0.19 0.06 -0.55 8.46 8.17 2dalA9 SER 9 HA -0.00 0.22 0.99 -0.75 4.49 4.94 2dalA9 SER 9 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 2dalA9 SER 9 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.85 2dalA9 ALA 10 H -0.00 0.35 0.18 -0.55 8.40 8.38 2dalA9 ALA 10 HA -0.00 0.18 0.44 -0.75 4.34 4.20 2dalA9 ALA 10 HB3 -0.00 -0.00 -0.08 -0.04 1.41 1.29 2dalA9 ALA 11 H -0.01 0.27 0.07 -0.55 8.40 8.19 2dalA9 ALA 11 HA -0.01 0.12 0.95 -0.75 4.34 4.65 2dalA9 ALA 11 HB3 -0.01 0.05 0.14 -0.04 1.41 1.56 2dalA9 SER 12 H -0.01 -0.02 -0.18 -0.55 8.46 7.70 2dalA9 SER 12 HA -0.01 0.18 0.53 -0.75 4.49 4.44 2dalA9 SER 12 HB2 -0.01 0.15 -0.22 -0.04 3.95 3.83 2dalA9 SER 12 HB3 -0.00 -0.08 -0.03 -0.04 3.93 3.77 2dalA9 SER 13 H -0.00 0.13 0.05 -0.55 8.46 8.09 2dalA9 SER 13 HA -0.00 0.17 0.62 -0.75 4.49 4.52 2dalA9 SER 13 HB2 -0.00 0.15 0.00 -0.04 3.95 4.06 2dalA9 SER 13 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 2dalA9 ALA 14 H -0.00 -0.01 -0.00 -0.55 8.40 7.84 2dalA9 ALA 14 HA -0.00 0.23 0.37 -0.75 4.34 4.19 2dalA9 ALA 14 HB3 -0.01 0.07 0.15 -0.04 1.41 1.58 2dalA9 LEU 15 H -0.01 0.00 -0.18 -0.55 8.37 7.63 2dalA9 LEU 15 HA -0.02 0.08 0.29 -0.75 4.35 3.94 2dalA9 LEU 15 HB2 -0.02 0.00 0.01 -0.04 1.64 1.59 2dalA9 LEU 15 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.56 2dalA9 LEU 15 HG -0.03 0.01 -0.14 -0.04 1.64 1.44 2dalA9 LEU 15 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.83 2dalA9 LEU 15 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 2dalA9 LYS 16 H -0.01 0.28 -0.31 -0.55 8.42 7.83 2dalA9 LYS 16 HA -0.01 -0.04 0.32 -0.75 4.32 3.84 2dalA9 LYS 16 HB2 -0.01 0.12 0.15 -0.04 1.87 2.09 2dalA9 LYS 16 HB3 -0.00 0.05 0.15 -0.04 1.79 1.95 2dalA9 LYS 16 HG2 0.00 -0.00 -0.13 -0.04 1.46 1.29 2dalA9 LYS 16 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 2dalA9 LYS 16 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2dalA9 LYS 16 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 2dalA9 LYS 16 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2dalA9 LYS 16 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2dalA9 GLY 17 H -0.00 0.78 -0.09 -0.55 8.43 8.57 2dalA9 GLY 17 HA2 0.01 -0.16 0.34 -0.51 4.01 3.69 2dalA9 GLY 17 HA3 0.00 0.15 0.24 -0.51 4.01 3.90 2dalA9 LEU 18 H 0.00 0.62 -0.33 -0.55 8.37 8.11 2dalA9 LEU 18 HA 0.02 0.00 0.50 -0.75 4.35 4.12 2dalA9 LEU 18 HB2 -0.01 0.19 0.17 -0.04 1.64 1.95 2dalA9 LEU 18 HB3 0.00 -0.13 -0.03 -0.04 1.64 1.44 2dalA9 LEU 18 HG 0.01 0.07 -0.01 -0.04 1.64 1.66 2dalA9 LEU 18 HD13 -0.01 -0.05 -0.08 -0.04 0.93 0.76 2dalA9 LEU 18 HD23 0.02 -0.06 0.04 -0.04 0.89 0.85 2dalA9 ILE 19 H -0.01 0.72 0.14 -0.55 8.25 8.55 2dalA9 ILE 19 HA 0.00 -0.05 0.29 -0.75 4.18 3.68 2dalA9 ILE 19 HB -0.00 0.13 0.19 -0.04 1.89 2.16 2dalA9 ILE 19 HG12 -0.07 -0.06 -0.45 -0.04 1.49 0.87 2dalA9 ILE 19 HG13 -0.05 0.06 -0.13 -0.04 1.21 1.04 2dalA9 ILE 19 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 2dalA9 ILE 19 HD13 -0.03 -0.05 -0.27 -0.04 0.88 0.50 2dalA9 GLN 20 H 0.02 0.64 -0.20 -0.55 8.47 8.39 2dalA9 GLN 20 HA 0.03 -0.05 0.28 -0.75 4.36 3.86 2dalA9 GLN 20 HB2 0.02 0.13 0.10 -0.04 2.15 2.36 2dalA9 GLN 20 HB3 0.01 0.21 -0.02 -0.04 2.02 2.18 2dalA9 GLN 20 HG2 0.01 -0.11 -0.02 -0.04 2.40 2.24 2dalA9 GLN 20 HG3 0.01 -0.08 -0.07 -0.04 2.39 2.21 2dalA9 GLN 20 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.85 2dalA9 GLN 20 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2dalA9 GLN 21 H 0.04 0.39 -0.17 -0.55 8.47 8.18 2dalA9 GLN 21 HA 0.02 0.06 0.37 -0.75 4.36 4.05 2dalA9 GLN 21 HB2 0.06 0.06 0.21 -0.04 2.15 2.44 2dalA9 GLN 21 HB3 0.03 -0.08 0.07 -0.04 2.02 2.00 2dalA9 GLN 21 HG2 0.02 0.03 0.15 -0.04 2.40 2.56 2dalA9 GLN 21 HG3 0.02 -0.02 0.12 -0.04 2.39 2.48 2dalA9 GLN 21 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2dalA9 GLN 21 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2dalA9 PHE 22 H 0.17 0.55 -0.10 -0.55 8.34 8.41 2dalA9 PHE 22 HA -0.04 -0.00 0.51 -0.75 4.62 4.33 2dalA9 PHE 22 HB2 -0.05 -0.03 0.09 -0.04 3.15 3.11 2dalA9 PHE 22 HB3 -0.07 0.12 0.24 -0.04 3.06 3.32 2dalA9 PHE 22 HD2 -0.11 0.02 -0.12 -0.04 7.28 7.04 2dalA9 PHE 22 HE2 -0.28 0.01 -0.37 -0.04 7.38 6.69 2dalA9 PHE 22 HZ -0.58 0.06 -0.12 -0.04 7.32 6.64 2dalA9 THR 23 H 0.17 0.85 0.09 -0.55 8.28 8.83 2dalA9 THR 23 HA -0.03 -0.18 0.30 -0.75 4.39 3.72 2dalA9 THR 23 HB 0.02 0.08 -0.01 -0.04 4.32 4.37 2dalA9 THR 23 HG23 0.09 -0.07 -0.42 -0.04 1.22 0.78 2dalA9 THR 24 H -0.02 0.20 -0.93 -0.55 8.28 6.98 2dalA9 THR 24 HA -0.03 0.11 0.69 -0.75 4.39 4.41 2dalA9 THR 24 HB -0.01 0.04 0.14 -0.04 4.32 4.46 2dalA9 THR 24 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2dalA9 ILE 25 H -0.07 0.73 0.23 -0.55 8.25 8.59 2dalA9 ILE 25 HA -0.05 0.03 0.45 -0.75 4.18 3.86 2dalA9 ILE 25 HB -0.12 -0.10 0.26 -0.04 1.89 1.89 2dalA9 ILE 25 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 2dalA9 ILE 25 HG13 -0.02 0.03 0.11 -0.04 1.21 1.29 2dalA9 ILE 25 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2dalA9 ILE 25 HD13 0.01 -0.09 -0.07 -0.04 0.88 0.69 2dalA9 THR 26 H -0.41 0.37 0.16 -0.55 8.28 7.85 2dalA9 THR 26 HA -0.10 0.09 0.50 -0.75 4.39 4.13 2dalA9 THR 26 HB -0.51 0.00 -0.01 -0.04 4.32 3.76 2dalA9 THR 26 HG23 -1.28 -0.05 0.05 -0.04 1.22 -0.10 2dalA9 GLY 27 H -0.27 0.04 -0.09 -0.55 8.43 7.56 2dalA9 GLY 27 HA2 -0.06 0.35 0.27 -0.51 4.01 4.06 2dalA9 GLY 27 HA3 -0.03 0.16 0.81 -0.51 4.01 4.44 2dalA9 ALA 28 H -0.25 -0.12 0.02 -0.55 8.40 7.50 2dalA9 ALA 28 HA -0.01 0.20 0.60 -0.75 4.34 4.38 2dalA9 ALA 28 HB3 -0.17 -0.01 0.02 -0.04 1.41 1.21 2dalA9 SER 29 H 0.02 0.06 0.14 -0.55 8.46 8.14 2dalA9 SER 29 HA 0.01 0.33 0.71 -0.75 4.49 4.79 2dalA9 SER 29 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 2dalA9 SER 29 HB3 0.01 -0.18 0.00 -0.04 3.93 3.72 2dalA9 GLU 30 H 0.01 0.24 0.13 -0.55 8.60 8.43 2dalA9 GLU 30 HA 0.02 0.12 0.31 -0.75 4.29 3.98 2dalA9 GLU 30 HB2 0.00 0.02 0.18 -0.04 2.09 2.25 2dalA9 GLU 30 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.97 2dalA9 GLU 30 HG2 0.00 0.00 -0.02 -0.04 2.34 2.28 2dalA9 GLU 30 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 2dalA9 SER 31 H -0.00 0.17 -0.02 -0.55 8.46 8.06 2dalA9 SER 31 HA -0.01 0.08 0.30 -0.75 4.49 4.10 2dalA9 SER 31 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.90 2dalA9 SER 31 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.96 2dalA9 VAL 32 H -0.00 0.03 -0.62 -0.55 8.24 7.10 2dalA9 VAL 32 HA -0.00 0.08 0.43 -0.75 4.13 3.89 2dalA9 VAL 32 HB 0.03 0.15 0.16 -0.04 2.12 2.41 2dalA9 VAL 32 HG13 0.06 0.02 -0.08 -0.04 0.97 0.92 2dalA9 VAL 32 HG23 0.02 -0.01 0.02 -0.04 0.95 0.93 2dalA9 GLY 33 H -0.02 0.78 0.10 -0.55 8.43 8.75 2dalA9 GLY 33 HA2 -1.28 -0.00 0.32 -0.51 4.01 2.53 2dalA9 GLY 33 HA3 -0.12 0.06 0.31 -0.51 4.01 3.75 2dalA9 LYS 34 H -0.09 0.49 -0.72 -0.55 8.42 7.55 2dalA9 LYS 34 HA -0.11 0.01 0.58 -0.75 4.32 4.05 2dalA9 LYS 34 HB2 -0.04 -0.04 -0.10 -0.04 1.87 1.65 2dalA9 LYS 34 HB3 -0.02 0.17 0.07 -0.04 1.79 1.97 2dalA9 LYS 34 HG2 -0.04 -0.02 -0.08 -0.04 1.46 1.28 2dalA9 LYS 34 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.28 2dalA9 LYS 34 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 2dalA9 LYS 34 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 2dalA9 LYS 34 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2dalA9 LYS 34 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.80 2dalA9 HIS 35 H 0.01 0.58 0.13 -0.55 8.41 8.58 2dalA9 HIS 35 HA -0.07 0.03 0.49 -0.75 4.63 4.32 2dalA9 HIS 35 HB2 -0.04 -0.01 0.12 -0.04 3.26 3.29 2dalA9 HIS 35 HB3 -0.06 0.05 0.22 -0.04 3.20 3.37 2dalA9 HIS 35 HD2 -0.00 0.02 -0.25 -0.04 6.97 6.69 2dalA9 HIS 35 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2dalA9 MET 36 H -0.20 0.71 -0.09 -0.55 8.47 8.35 2dalA9 MET 36 HA -0.08 0.15 0.42 -0.75 4.52 4.26 2dalA9 MET 36 HB2 -1.03 -0.01 -0.05 -0.04 2.15 1.01 2dalA9 MET 36 HB3 -0.21 0.03 -0.03 -0.04 2.03 1.77 2dalA9 MET 36 HG2 -0.06 0.05 -0.01 -0.04 2.63 2.57 2dalA9 MET 36 HG3 -0.51 -0.11 -0.30 -0.04 2.56 1.60 2dalA9 MET 36 HE3 0.19 0.01 -0.10 -0.04 2.10 2.17 2dalA9 LEU 37 H -0.29 0.35 -0.40 -0.55 8.37 7.49 2dalA9 LEU 37 HA -0.13 0.04 0.41 -0.75 4.35 3.91 2dalA9 LEU 37 HB2 -0.16 0.20 0.24 -0.04 1.64 1.88 2dalA9 LEU 37 HB3 -0.09 -0.12 -0.03 -0.04 1.64 1.36 2dalA9 LEU 37 HG -0.27 0.05 -0.05 -0.04 1.64 1.32 2dalA9 LEU 37 HD13 -0.07 0.03 -0.18 -0.04 0.93 0.67 2dalA9 LEU 37 HD23 -0.03 -0.02 -0.41 -0.04 0.89 0.39 2dalA9 GLU 38 H -0.13 0.81 -0.04 -0.55 8.60 8.69 2dalA9 GLU 38 HA -0.08 -0.04 0.42 -0.75 4.29 3.83 2dalA9 GLU 38 HB2 -0.12 0.27 0.20 -0.04 2.09 2.40 2dalA9 GLU 38 HB3 -0.11 0.02 0.02 -0.04 1.99 1.88 2dalA9 GLU 38 HG2 -0.06 -0.11 0.04 -0.04 2.34 2.17 2dalA9 GLU 38 HG3 -0.05 0.00 0.02 -0.04 2.34 2.27 2dalA9 ALA 39 H -0.17 0.18 -0.91 -0.55 8.40 6.95 2dalA9 ALA 39 HA -0.13 0.11 0.62 -0.75 4.34 4.19 2dalA9 ALA 39 HB3 -0.20 0.02 0.11 -0.04 1.41 1.30 2dalA9 CYS 40 H -0.08 0.31 -0.51 -0.55 8.50 7.68 2dalA9 CYS 40 HA -0.02 0.24 0.82 -0.75 4.58 4.85 2dalA9 CYS 40 HB2 -0.04 -0.08 0.15 -0.04 2.97 2.96 2dalA9 CYS 40 HB3 -0.01 -0.11 0.18 -0.04 2.97 3.00 2dalA9 ASN 41 H -0.05 0.17 -0.19 -0.55 8.53 7.91 2dalA9 ASN 41 HA -0.04 0.05 0.29 -0.75 4.76 4.31 2dalA9 ASN 41 HB2 -0.02 0.03 -0.51 -0.04 2.88 2.35 2dalA9 ASN 41 HB3 -0.02 0.02 0.26 -0.04 2.79 3.01 2dalA9 ASN 41 HD21 -0.01 0.01 0.04 -0.04 7.03 7.02 2dalA9 ASN 41 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2dalA9 ASN 42 H -0.05 0.81 -0.06 -0.55 8.53 8.68 2dalA9 ASN 42 HA -0.05 -0.12 0.12 -0.75 4.76 3.96 2dalA9 ASN 42 HB2 -0.02 0.19 0.38 -0.04 2.88 3.39 2dalA9 ASN 42 HB3 -0.03 -0.11 0.08 -0.04 2.79 2.69 2dalA9 ASN 42 HD21 -0.04 -0.07 -0.08 -0.04 7.03 6.80 2dalA9 ASN 42 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.59 2dalA9 ASN 43 H -0.03 0.18 -0.16 -0.55 8.53 7.97 2dalA9 ASN 43 HA 0.00 0.24 0.97 -0.75 4.76 5.22 2dalA9 ASN 43 HB2 -0.01 0.43 0.01 -0.04 2.88 3.27 2dalA9 ASN 43 HB3 0.01 -0.30 0.13 -0.04 2.79 2.60 2dalA9 ASN 43 HD21 0.02 -0.28 0.01 -0.04 7.03 6.73 2dalA9 ASN 43 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 2dalA9 LEU 44 H 0.02 0.28 -0.01 -0.55 8.37 8.11 2dalA9 LEU 44 HA 0.09 0.05 0.31 -0.75 4.35 4.05 2dalA9 LEU 44 HB2 0.06 0.03 0.06 -0.04 1.64 1.75 2dalA9 LEU 44 HB3 0.05 0.00 0.12 -0.04 1.64 1.77 2dalA9 LEU 44 HG 0.11 0.01 -0.31 -0.04 1.64 1.40 2dalA9 LEU 44 HD13 0.20 0.04 -0.12 -0.04 0.93 1.02 2dalA9 LEU 44 HD23 0.05 0.03 -0.04 -0.04 0.89 0.88 2dalA9 GLU 45 H 0.04 0.11 -0.14 -0.55 8.60 8.07 2dalA9 GLU 45 HA 0.06 0.09 0.31 -0.75 4.29 4.00 2dalA9 GLU 45 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 2dalA9 GLU 45 HB3 0.03 0.09 -0.05 -0.04 1.99 2.02 2dalA9 GLU 45 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 2dalA9 GLU 45 HG3 0.02 0.01 0.03 -0.04 2.34 2.37 2dalA9 MET 46 H 0.04 0.05 -0.24 -0.55 8.47 7.77 2dalA9 MET 46 HA 0.05 0.06 0.38 -0.75 4.52 4.25 2dalA9 MET 46 HB2 0.02 -0.06 0.12 -0.04 2.15 2.19 2dalA9 MET 46 HB3 0.02 0.07 0.06 -0.04 2.03 2.15 2dalA9 MET 46 HG2 0.03 -0.01 0.03 -0.04 2.63 2.65 2dalA9 MET 46 HG3 0.02 -0.02 0.03 -0.04 2.56 2.55 2dalA9 MET 46 HE3 0.00 0.01 0.06 -0.04 2.10 2.12 2dalA9 ALA 47 H 0.06 0.83 -0.01 -0.55 8.40 8.72 2dalA9 ALA 47 HA 0.08 0.09 0.29 -0.75 4.34 4.04 2dalA9 ALA 47 HB3 -0.05 -0.04 -0.12 -0.04 1.41 1.16 2dalA9 VAL 48 H 0.24 0.88 -0.08 -0.55 8.24 8.74 2dalA9 VAL 48 HA 0.27 -0.07 0.38 -0.75 4.13 3.96 2dalA9 VAL 48 HB 0.10 0.15 0.16 -0.04 2.12 2.49 2dalA9 VAL 48 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 2dalA9 VAL 48 HG23 0.12 -0.03 -0.02 -0.04 0.95 0.98 2dalA9 THR 49 H 0.11 0.57 -0.03 -0.55 8.28 8.38 2dalA9 THR 49 HA 0.06 -0.03 0.38 -0.75 4.39 4.05 2dalA9 THR 49 HB 0.06 0.06 0.19 -0.04 4.32 4.59 2dalA9 THR 49 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.18 2dalA9 MET 50 H 0.13 0.76 -0.26 -0.55 8.47 8.55 2dalA9 MET 50 HA 0.07 0.03 0.44 -0.75 4.52 4.31 2dalA9 MET 50 HB2 0.14 0.04 0.18 -0.04 2.15 2.47 2dalA9 MET 50 HB3 0.09 -0.06 -0.04 -0.04 2.03 1.98 2dalA9 MET 50 HG2 0.06 -0.07 -0.05 -0.04 2.63 2.53 2dalA9 MET 50 HG3 0.06 -0.11 -0.39 -0.04 2.56 2.08 2dalA9 MET 50 HE3 0.03 0.04 -0.07 -0.04 2.10 2.06 2dalA9 PHE 51 H 0.36 1.00 0.16 -0.55 8.34 9.32 2dalA9 PHE 51 HA 0.12 -0.02 0.32 -0.75 4.62 4.29 2dalA9 PHE 51 HB2 0.43 -0.09 0.04 -0.04 3.15 3.48 2dalA9 PHE 51 HB3 0.24 0.05 0.17 -0.04 3.06 3.48 2dalA9 PHE 51 HD2 0.04 0.02 -0.06 -0.04 7.28 7.24 2dalA9 PHE 51 HE2 -0.01 0.05 -0.10 -0.04 7.38 7.28 2dalA9 PHE 51 HZ 0.01 0.03 -0.15 -0.04 7.32 7.17 2dalA9 LEU 52 H 0.23 0.82 0.07 -0.55 8.37 8.95 2dalA9 LEU 52 HA -0.17 -0.01 0.38 -0.75 4.35 3.80 2dalA9 LEU 52 HB2 0.06 0.14 0.09 -0.04 1.64 1.88 2dalA9 LEU 52 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.54 2dalA9 LEU 52 HG 0.12 -0.05 0.04 -0.04 1.64 1.72 2dalA9 LEU 52 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2dalA9 LEU 52 HD23 0.05 -0.00 0.04 -0.04 0.89 0.93 2dalA9 ASP 53 H 0.01 0.42 -0.41 -0.55 8.40 7.88 2dalA9 ASP 53 HA -0.04 0.02 0.52 -0.75 4.63 4.37 2dalA9 ASP 53 HB2 0.01 0.28 0.28 -0.04 2.71 3.25 2dalA9 ASP 53 HB3 -0.00 -0.10 0.25 -0.04 2.70 2.81 2dalA9 GLY 54 H -0.15 0.60 -0.32 -0.55 8.43 8.01 2dalA9 GLY 54 HA2 -0.06 -0.07 0.43 -0.51 4.01 3.80 2dalA9 GLY 54 HA3 -0.07 0.02 0.35 -0.51 4.01 3.81 2dalA9 GLY 55 H -0.47 0.96 0.25 -0.55 8.43 8.62 2dalA9 GLY 55 HA2 -0.22 -0.02 0.53 -0.51 4.01 3.79 2dalA9 GLY 55 HA3 -0.76 -0.05 0.28 -0.51 4.01 2.97 2dalA9 GLY 56 H -0.10 0.10 0.08 -0.55 8.43 7.97 2dalA9 GLY 56 HA2 -0.08 0.23 0.88 -0.51 4.01 4.53 2dalA9 GLY 56 HA3 -0.06 -0.00 0.35 -0.51 4.01 3.79 2dalA9 SER 57 H -0.05 0.36 -0.04 -0.55 8.46 8.19 2dalA9 SER 57 HA -0.00 0.06 0.61 -0.75 4.49 4.40 2dalA9 SER 57 HB2 0.03 0.00 -0.01 -0.04 3.95 3.93 2dalA9 SER 57 HB3 0.02 0.06 -0.08 -0.04 3.93 3.89 2dalA9 GLY 58 H 0.00 0.08 0.09 -0.55 8.43 8.06 2dalA9 GLY 58 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 2dalA9 GLY 58 HA3 0.00 0.27 0.85 -0.51 4.01 4.62 2dalA9 PRO 59 HA -0.00 0.07 0.52 -0.51 4.44 4.52 2dalA9 PRO 59 HB2 -0.00 0.09 0.08 -0.04 2.28 2.40 2dalA9 PRO 59 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 2dalA9 PRO 59 HG2 -0.00 0.07 0.02 -0.04 2.03 2.07 2dalA9 PRO 59 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2dalA9 PRO 59 HD2 0.00 0.17 0.18 -0.04 3.68 3.99 2dalA9 PRO 59 HD3 0.00 0.09 0.20 -0.04 3.65 3.90 2dalA9 SER 60 H -0.00 0.06 0.14 -0.55 8.46 8.11 2dalA9 SER 60 HA -0.01 0.12 0.47 -0.75 4.49 4.33 2dalA9 SER 60 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 2dalA9 SER 60 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.89 2dalA9 SER 61 H -0.01 0.17 0.13 -0.55 8.46 8.21 2dalA9 SER 61 HA -0.00 0.11 0.65 -0.75 4.49 4.50 2dalA9 SER 61 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 2dalA9 SER 61 HB3 -0.00 -0.02 0.13 -0.04 3.93 3.99 2dalA9 GLY 62 H -0.00 0.23 0.08 -0.55 8.43 8.18 2dalA9 GLY 62 HA2 -0.00 0.06 0.10 -0.51 4.01 3.66 2dalA9 GLY 62 HA3 -0.00 0.04 0.18 -0.51 4.01 3.71