============================================================================= 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 2.967 -1.087 -1.974 -99.200 -91.000 HIS 35 0.900 5.179 7.810 2.046 -99.200 -91.000 PHE 51 1.000 8.040 -1.572 -2.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dalA17 GLY 1 HA2 0.00 -0.07 0.11 -0.51 4.01 3.54 2dalA17 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.58 2dalA17 SER 2 H 0.00 0.05 0.04 -0.55 8.46 8.00 2dalA17 SER 2 HA 0.00 -0.07 0.36 -0.75 4.49 4.03 2dalA17 SER 2 HB2 0.00 0.12 -0.31 -0.04 3.95 3.72 2dalA17 SER 2 HB3 0.00 -0.06 0.12 -0.04 3.93 3.96 2dalA17 SER 3 H 0.00 0.11 -0.03 -0.55 8.46 7.99 2dalA17 SER 3 HA -0.00 0.29 0.97 -0.75 4.49 4.99 2dalA17 SER 3 HB2 -0.00 0.03 -0.12 -0.04 3.95 3.81 2dalA17 SER 3 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.02 2dalA17 GLY 4 H -0.00 0.21 -0.12 -0.55 8.43 7.97 2dalA17 GLY 4 HA2 -0.00 0.12 0.41 -0.51 4.01 4.03 2dalA17 GLY 4 HA3 -0.00 -0.05 0.24 -0.51 4.01 3.68 2dalA17 SER 5 H -0.00 0.04 0.00 -0.55 8.46 7.96 2dalA17 SER 5 HA -0.00 -0.06 0.38 -0.75 4.49 4.05 2dalA17 SER 5 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.87 2dalA17 SER 5 HB3 -0.00 0.19 0.09 -0.04 3.93 4.17 2dalA17 SER 6 H -0.00 -0.04 -0.02 -0.55 8.46 7.86 2dalA17 SER 6 HA -0.00 -0.11 0.36 -0.75 4.49 3.99 2dalA17 SER 6 HB2 -0.00 0.10 -0.43 -0.04 3.95 3.57 2dalA17 SER 6 HB3 -0.00 0.12 -0.01 -0.04 3.93 3.99 2dalA17 GLY 7 H -0.00 -0.00 0.11 -0.55 8.43 7.99 2dalA17 GLY 7 HA2 -0.00 0.10 0.43 -0.51 4.01 4.03 2dalA17 GLY 7 HA3 -0.00 -0.19 0.31 -0.51 4.01 3.61 2dalA17 GLY 8 H -0.00 0.23 0.20 -0.55 8.43 8.32 2dalA17 GLY 8 HA2 -0.00 0.08 0.83 -0.51 4.01 4.41 2dalA17 GLY 8 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88 2dalA17 SER 9 H -0.00 0.10 0.04 -0.55 8.46 8.05 2dalA17 SER 9 HA -0.00 -0.06 0.40 -0.75 4.49 4.07 2dalA17 SER 9 HB2 -0.00 -0.02 -0.10 -0.04 3.95 3.79 2dalA17 SER 9 HB3 -0.00 0.22 0.15 -0.04 3.93 4.26 2dalA17 ALA 10 H -0.00 0.07 0.06 -0.55 8.40 7.98 2dalA17 ALA 10 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 2dalA17 ALA 10 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.32 2dalA17 ALA 11 H -0.01 0.09 0.00 -0.55 8.40 7.94 2dalA17 ALA 11 HA -0.01 -0.00 0.32 -0.75 4.34 3.90 2dalA17 ALA 11 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2dalA17 SER 12 H -0.01 -0.04 0.15 -0.55 8.46 8.02 2dalA17 SER 12 HA -0.01 0.15 0.61 -0.75 4.49 4.48 2dalA17 SER 12 HB2 -0.01 0.15 -0.13 -0.04 3.95 3.92 2dalA17 SER 12 HB3 -0.01 0.07 0.01 -0.04 3.93 3.97 2dalA17 SER 13 H -0.00 0.29 0.18 -0.55 8.46 8.38 2dalA17 SER 13 HA -0.00 0.13 0.37 -0.75 4.49 4.23 2dalA17 SER 13 HB2 -0.00 0.09 0.21 -0.04 3.95 4.20 2dalA17 SER 13 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.93 2dalA17 ALA 14 H -0.00 0.08 -0.02 -0.55 8.40 7.91 2dalA17 ALA 14 HA -0.00 0.09 0.34 -0.75 4.34 4.02 2dalA17 ALA 14 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 2dalA17 LEU 15 H -0.01 -0.00 -0.41 -0.55 8.37 7.40 2dalA17 LEU 15 HA -0.02 0.02 0.32 -0.75 4.35 3.92 2dalA17 LEU 15 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 2dalA17 LEU 15 HB3 -0.02 0.14 0.07 -0.04 1.64 1.79 2dalA17 LEU 15 HG -0.03 0.02 -0.13 -0.04 1.64 1.46 2dalA17 LEU 15 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2dalA17 LEU 15 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 2dalA17 LYS 16 H -0.01 0.81 0.03 -0.55 8.42 8.70 2dalA17 LYS 16 HA -0.01 -0.07 0.30 -0.75 4.32 3.79 2dalA17 LYS 16 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 2dalA17 LYS 16 HB3 -0.00 0.11 0.11 -0.04 1.79 1.97 2dalA17 LYS 16 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 2dalA17 LYS 16 HG3 -0.00 -0.07 0.08 -0.04 1.46 1.43 2dalA17 LYS 16 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 2dalA17 LYS 16 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2dalA17 LYS 16 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2dalA17 LYS 16 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2dalA17 GLY 17 H -0.00 0.47 -0.66 -0.55 8.43 7.70 2dalA17 GLY 17 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 2dalA17 GLY 17 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2dalA17 LEU 18 H 0.00 0.36 0.17 -0.55 8.37 8.36 2dalA17 LEU 18 HA 0.02 -0.02 0.38 -0.75 4.35 3.98 2dalA17 LEU 18 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 2dalA17 LEU 18 HB3 0.01 -0.09 -0.02 -0.04 1.64 1.50 2dalA17 LEU 18 HG 0.01 0.03 0.11 -0.04 1.64 1.74 2dalA17 LEU 18 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2dalA17 LEU 18 HD23 0.02 -0.02 0.07 -0.04 0.89 0.92 2dalA17 ILE 19 H -0.00 0.62 -0.48 -0.55 8.25 7.84 2dalA17 ILE 19 HA 0.00 -0.01 0.28 -0.75 4.18 3.70 2dalA17 ILE 19 HB -0.00 0.25 0.04 -0.04 1.89 2.14 2dalA17 ILE 19 HG12 -0.08 -0.00 -0.53 -0.04 1.49 0.84 2dalA17 ILE 19 HG13 -0.05 0.03 -0.17 -0.04 1.21 0.99 2dalA17 ILE 19 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.69 2dalA17 ILE 19 HD13 -0.03 -0.04 -0.27 -0.04 0.88 0.49 2dalA17 GLN 20 H 0.02 0.77 0.01 -0.55 8.47 8.73 2dalA17 GLN 20 HA 0.03 -0.05 0.39 -0.75 4.36 3.97 2dalA17 GLN 20 HB2 0.01 -0.06 0.09 -0.04 2.15 2.14 2dalA17 GLN 20 HB3 0.01 0.14 0.23 -0.04 2.02 2.36 2dalA17 GLN 20 HG2 0.02 0.09 0.02 -0.04 2.40 2.48 2dalA17 GLN 20 HG3 0.01 -0.06 -0.40 -0.04 2.39 1.91 2dalA17 GLN 20 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 2dalA17 GLN 20 HE22 0.01 0.00 -0.08 -0.04 7.69 7.58 2dalA17 GLN 21 H 0.04 0.38 -0.22 -0.55 8.47 8.12 2dalA17 GLN 21 HA 0.02 0.06 0.41 -0.75 4.36 4.10 2dalA17 GLN 21 HB2 0.06 0.10 0.16 -0.04 2.15 2.42 2dalA17 GLN 21 HB3 0.03 -0.04 0.07 -0.04 2.02 2.03 2dalA17 GLN 21 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 2dalA17 GLN 21 HG3 0.02 -0.09 -0.04 -0.04 2.39 2.24 2dalA17 GLN 21 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 2dalA17 GLN 21 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 2dalA17 PHE 22 H 0.16 0.53 -0.16 -0.55 8.34 8.32 2dalA17 PHE 22 HA -0.04 0.05 0.59 -0.75 4.62 4.46 2dalA17 PHE 22 HB2 -0.05 -0.02 0.06 -0.04 3.15 3.10 2dalA17 PHE 22 HB3 -0.07 0.14 0.22 -0.04 3.06 3.31 2dalA17 PHE 22 HD2 -0.11 0.01 -0.17 -0.04 7.28 6.96 2dalA17 PHE 22 HE2 -0.31 0.02 -0.41 -0.04 7.38 6.65 2dalA17 PHE 22 HZ -0.69 0.09 -0.13 -0.04 7.32 6.55 2dalA17 THR 23 H 0.16 0.93 0.12 -0.55 8.28 8.94 2dalA17 THR 23 HA 0.00 -0.12 0.22 -0.75 4.39 3.74 2dalA17 THR 23 HB 0.02 0.11 -0.06 -0.04 4.32 4.36 2dalA17 THR 23 HG23 0.10 -0.10 -0.43 -0.04 1.22 0.74 2dalA17 THR 24 H -0.01 0.19 -0.74 -0.55 8.28 7.18 2dalA17 THR 24 HA -0.03 0.14 0.67 -0.75 4.39 4.42 2dalA17 THR 24 HB -0.00 0.11 0.15 -0.04 4.32 4.53 2dalA17 THR 24 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 2dalA17 ILE 25 H -0.07 0.41 -0.06 -0.55 8.25 7.99 2dalA17 ILE 25 HA -0.05 0.03 0.46 -0.75 4.18 3.87 2dalA17 ILE 25 HB -0.11 -0.04 0.34 -0.04 1.89 2.04 2dalA17 ILE 25 HG12 -0.02 -0.07 0.05 -0.04 1.49 1.41 2dalA17 ILE 25 HG13 -0.02 -0.03 0.14 -0.04 1.21 1.26 2dalA17 ILE 25 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.71 2dalA17 ILE 25 HD13 0.01 -0.11 -0.02 -0.04 0.88 0.72 2dalA17 THR 26 H -0.39 0.47 0.15 -0.55 8.28 7.96 2dalA17 THR 26 HA -0.10 0.09 0.50 -0.75 4.39 4.14 2dalA17 THR 26 HB -0.36 0.02 -0.02 -0.04 4.32 3.92 2dalA17 THR 26 HG23 -1.30 -0.05 0.04 -0.04 1.22 -0.12 2dalA17 GLY 27 H -0.22 0.13 -0.16 -0.55 8.43 7.63 2dalA17 GLY 27 HA2 -0.05 0.27 0.29 -0.51 4.01 4.01 2dalA17 GLY 27 HA3 -0.02 0.14 0.79 -0.51 4.01 4.41 2dalA17 ALA 28 H -0.25 -0.08 -0.05 -0.55 8.40 7.48 2dalA17 ALA 28 HA 0.00 0.15 0.43 -0.75 4.34 4.17 2dalA17 ALA 28 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.23 2dalA17 SER 29 H 0.02 0.06 0.16 -0.55 8.46 8.15 2dalA17 SER 29 HA 0.02 0.37 0.89 -0.75 4.49 5.01 2dalA17 SER 29 HB2 0.02 0.07 0.11 -0.04 3.95 4.11 2dalA17 SER 29 HB3 0.01 -0.19 0.01 -0.04 3.93 3.72 2dalA17 GLU 30 H 0.01 0.25 0.13 -0.55 8.60 8.44 2dalA17 GLU 30 HA 0.01 0.11 0.28 -0.75 4.29 3.94 2dalA17 GLU 30 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 2dalA17 GLU 30 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.97 2dalA17 GLU 30 HG2 0.00 0.02 -0.01 -0.04 2.34 2.30 2dalA17 GLU 30 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2dalA17 SER 31 H -0.00 0.15 -0.06 -0.55 8.46 8.00 2dalA17 SER 31 HA -0.01 0.08 0.31 -0.75 4.49 4.12 2dalA17 SER 31 HB2 -0.01 0.08 -0.07 -0.04 3.95 3.92 2dalA17 SER 31 HB3 -0.00 0.07 0.08 -0.04 3.93 4.04 2dalA17 VAL 32 H -0.01 0.04 -0.39 -0.55 8.24 7.34 2dalA17 VAL 32 HA -0.01 0.09 0.46 -0.75 4.13 3.92 2dalA17 VAL 32 HB 0.01 -0.04 0.20 -0.04 2.12 2.25 2dalA17 VAL 32 HG13 0.03 0.02 -0.05 -0.04 0.97 0.94 2dalA17 VAL 32 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 2dalA17 GLY 33 H -0.02 1.00 0.08 -0.55 8.43 8.94 2dalA17 GLY 33 HA2 -1.13 -0.01 0.29 -0.51 4.01 2.65 2dalA17 GLY 33 HA3 -0.08 0.05 0.27 -0.51 4.01 3.75 2dalA17 LYS 34 H -0.09 0.44 -0.78 -0.55 8.42 7.44 2dalA17 LYS 34 HA -0.11 0.01 0.63 -0.75 4.32 4.10 2dalA17 LYS 34 HB2 -0.04 -0.03 -0.08 -0.04 1.87 1.68 2dalA17 LYS 34 HB3 -0.03 0.17 0.11 -0.04 1.79 2.01 2dalA17 LYS 34 HG2 -0.05 -0.10 0.02 -0.04 1.46 1.29 2dalA17 LYS 34 HG3 -0.03 -0.04 -0.05 -0.04 1.46 1.30 2dalA17 LYS 34 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2dalA17 LYS 34 HD3 -0.01 0.03 -0.16 -0.04 1.68 1.49 2dalA17 LYS 34 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2dalA17 LYS 34 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2dalA17 HIS 35 H 0.01 0.59 0.19 -0.55 8.41 8.66 2dalA17 HIS 35 HA -0.07 0.02 0.47 -0.75 4.63 4.30 2dalA17 HIS 35 HB2 -0.04 -0.01 0.13 -0.04 3.26 3.30 2dalA17 HIS 35 HB3 -0.06 0.06 0.23 -0.04 3.20 3.38 2dalA17 HIS 35 HD2 -0.01 0.02 -0.22 -0.04 6.97 6.71 2dalA17 HIS 35 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.69 2dalA17 MET 36 H -0.20 0.74 -0.08 -0.55 8.47 8.39 2dalA17 MET 36 HA -0.08 0.13 0.42 -0.75 4.52 4.22 2dalA17 MET 36 HB2 -1.07 -0.01 -0.06 -0.04 2.15 0.96 2dalA17 MET 36 HB3 -0.25 0.01 -0.03 -0.04 2.03 1.72 2dalA17 MET 36 HG2 -0.07 0.04 0.03 -0.04 2.63 2.59 2dalA17 MET 36 HG3 -0.52 -0.11 -0.27 -0.04 2.56 1.62 2dalA17 MET 36 HE3 0.18 -0.05 -0.03 -0.04 2.10 2.17 2dalA17 LEU 37 H -0.29 0.30 -0.46 -0.55 8.37 7.36 2dalA17 LEU 37 HA -0.13 0.07 0.40 -0.75 4.35 3.93 2dalA17 LEU 37 HB2 -0.16 0.20 0.22 -0.04 1.64 1.86 2dalA17 LEU 37 HB3 -0.09 -0.12 -0.06 -0.04 1.64 1.33 2dalA17 LEU 37 HG -0.27 0.08 -0.08 -0.04 1.64 1.32 2dalA17 LEU 37 HD13 -0.06 0.00 -0.25 -0.04 0.93 0.58 2dalA17 LEU 37 HD23 -0.03 0.00 -0.54 -0.04 0.89 0.28 2dalA17 GLU 38 H -0.13 0.89 0.02 -0.55 8.60 8.83 2dalA17 GLU 38 HA -0.08 -0.09 0.43 -0.75 4.29 3.79 2dalA17 GLU 38 HB2 -0.11 0.29 0.18 -0.04 2.09 2.40 2dalA17 GLU 38 HB3 -0.11 0.02 0.02 -0.04 1.99 1.88 2dalA17 GLU 38 HG2 -0.06 -0.09 0.04 -0.04 2.34 2.20 2dalA17 GLU 38 HG3 -0.05 0.01 0.02 -0.04 2.34 2.28 2dalA17 ALA 39 H -0.18 0.18 -0.95 -0.55 8.40 6.90 2dalA17 ALA 39 HA -0.14 0.10 0.64 -0.75 4.34 4.18 2dalA17 ALA 39 HB3 -0.24 -0.01 0.13 -0.04 1.41 1.25 2dalA17 CYS 40 H -0.08 0.37 -0.56 -0.55 8.50 7.68 2dalA17 CYS 40 HA -0.03 0.20 0.72 -0.75 4.58 4.72 2dalA17 CYS 40 HB2 -0.04 0.08 0.15 -0.04 2.97 3.12 2dalA17 CYS 40 HB3 -0.01 -0.15 0.21 -0.04 2.97 2.99 2dalA17 ASN 41 H -0.05 0.24 -0.19 -0.55 8.53 7.98 2dalA17 ASN 41 HA -0.04 0.04 0.30 -0.75 4.76 4.31 2dalA17 ASN 41 HB2 -0.02 0.14 -0.31 -0.04 2.88 2.66 2dalA17 ASN 41 HB3 -0.02 -0.02 0.21 -0.04 2.79 2.92 2dalA17 ASN 41 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 2dalA17 ASN 41 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.65 2dalA17 ASN 42 H -0.06 0.35 -0.18 -0.55 8.53 8.10 2dalA17 ASN 42 HA -0.05 -0.14 0.03 -0.75 4.76 3.85 2dalA17 ASN 42 HB2 -0.02 0.18 0.11 -0.04 2.88 3.11 2dalA17 ASN 42 HB3 -0.03 -0.09 0.06 -0.04 2.79 2.69 2dalA17 ASN 42 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.89 2dalA17 ASN 42 HD22 -0.02 0.00 -0.09 -0.04 7.74 7.59 2dalA17 ASN 43 H -0.04 0.23 -0.21 -0.55 8.53 7.96 2dalA17 ASN 43 HA 0.00 0.18 1.00 -0.75 4.76 5.19 2dalA17 ASN 43 HB2 -0.00 0.31 -0.06 -0.04 2.88 3.08 2dalA17 ASN 43 HB3 0.00 -0.03 0.18 -0.04 2.79 2.91 2dalA17 ASN 43 HD21 0.00 0.16 0.02 -0.04 7.03 7.17 2dalA17 ASN 43 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 2dalA17 LEU 44 H 0.02 0.23 0.06 -0.55 8.37 8.14 2dalA17 LEU 44 HA 0.10 0.09 0.36 -0.75 4.35 4.14 2dalA17 LEU 44 HB2 0.06 0.02 0.07 -0.04 1.64 1.75 2dalA17 LEU 44 HB3 0.05 -0.02 0.15 -0.04 1.64 1.78 2dalA17 LEU 44 HG 0.11 0.01 -0.30 -0.04 1.64 1.42 2dalA17 LEU 44 HD13 0.21 0.06 -0.17 -0.04 0.93 0.99 2dalA17 LEU 44 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 2dalA17 GLU 45 H 0.04 0.12 -0.02 -0.55 8.60 8.20 2dalA17 GLU 45 HA 0.06 0.09 0.31 -0.75 4.29 3.99 2dalA17 GLU 45 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 2dalA17 GLU 45 HB3 0.03 0.09 -0.05 -0.04 1.99 2.02 2dalA17 GLU 45 HG2 0.03 -0.02 0.06 -0.04 2.34 2.36 2dalA17 GLU 45 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 2dalA17 MET 46 H 0.04 0.04 -0.37 -0.55 8.47 7.63 2dalA17 MET 46 HA 0.05 0.07 0.38 -0.75 4.52 4.26 2dalA17 MET 46 HB2 0.02 -0.05 0.09 -0.04 2.15 2.17 2dalA17 MET 46 HB3 0.02 0.10 0.01 -0.04 2.03 2.12 2dalA17 MET 46 HG2 0.03 -0.00 0.03 -0.04 2.63 2.64 2dalA17 MET 46 HG3 0.02 -0.03 0.01 -0.04 2.56 2.52 2dalA17 MET 46 HE3 -0.00 -0.04 0.02 -0.04 2.10 2.03 2dalA17 ALA 47 H 0.05 0.75 0.02 -0.55 8.40 8.67 2dalA17 ALA 47 HA 0.08 0.07 0.31 -0.75 4.34 4.04 2dalA17 ALA 47 HB3 -0.08 -0.02 -0.12 -0.04 1.41 1.14 2dalA17 VAL 48 H 0.24 1.04 -0.10 -0.55 8.24 8.87 2dalA17 VAL 48 HA 0.29 -0.05 0.34 -0.75 4.13 3.96 2dalA17 VAL 48 HB 0.11 0.12 0.08 -0.04 2.12 2.39 2dalA17 VAL 48 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2dalA17 VAL 48 HG23 0.10 -0.02 -0.05 -0.04 0.95 0.93 2dalA17 THR 49 H 0.11 0.65 -0.04 -0.55 8.28 8.45 2dalA17 THR 49 HA 0.06 -0.03 0.37 -0.75 4.39 4.05 2dalA17 THR 49 HB 0.06 0.07 0.22 -0.04 4.32 4.63 2dalA17 THR 49 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.16 2dalA17 MET 50 H 0.13 0.87 -0.21 -0.55 8.47 8.71 2dalA17 MET 50 HA 0.07 0.03 0.39 -0.75 4.52 4.26 2dalA17 MET 50 HB2 0.14 0.06 0.16 -0.04 2.15 2.47 2dalA17 MET 50 HB3 0.10 -0.10 -0.04 -0.04 2.03 1.95 2dalA17 MET 50 HG2 0.06 -0.07 -0.04 -0.04 2.63 2.54 2dalA17 MET 50 HG3 0.06 -0.08 -0.38 -0.04 2.56 2.12 2dalA17 MET 50 HE3 0.03 0.03 -0.05 -0.04 2.10 2.07 2dalA17 PHE 51 H 0.37 1.02 0.08 -0.55 8.34 9.25 2dalA17 PHE 51 HA 0.11 -0.03 0.18 -0.75 4.62 4.12 2dalA17 PHE 51 HB2 0.41 -0.13 0.01 -0.04 3.15 3.41 2dalA17 PHE 51 HB3 0.27 0.05 0.09 -0.04 3.06 3.43 2dalA17 PHE 51 HD2 0.03 0.00 -0.14 -0.04 7.28 7.13 2dalA17 PHE 51 HE2 -0.01 0.03 -0.10 -0.04 7.38 7.27 2dalA17 PHE 51 HZ 0.01 -0.01 -0.13 -0.04 7.32 7.16 2dalA17 LEU 52 H 0.20 0.99 -0.07 -0.55 8.37 8.94 2dalA17 LEU 52 HA -0.15 -0.01 0.37 -0.75 4.35 3.80 2dalA17 LEU 52 HB2 0.06 0.11 0.06 -0.04 1.64 1.83 2dalA17 LEU 52 HB3 -0.00 -0.07 -0.04 -0.04 1.64 1.49 2dalA17 LEU 52 HG 0.12 -0.02 -0.00 -0.04 1.64 1.70 2dalA17 LEU 52 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2dalA17 LEU 52 HD23 0.04 -0.01 0.00 -0.04 0.89 0.89 2dalA17 ASP 53 H 0.02 0.53 -0.44 -0.55 8.40 7.96 2dalA17 ASP 53 HA -0.03 0.04 0.63 -0.75 4.63 4.52 2dalA17 ASP 53 HB2 0.02 0.18 0.27 -0.04 2.71 3.14 2dalA17 ASP 53 HB3 -0.00 -0.12 0.22 -0.04 2.70 2.76 2dalA17 GLY 54 H -0.12 0.43 -0.52 -0.55 8.43 7.66 2dalA17 GLY 54 HA2 -0.10 -0.03 0.34 -0.51 4.01 3.71 2dalA17 GLY 54 HA3 -0.04 -0.01 0.60 -0.51 4.01 4.05 2dalA17 GLY 55 H 0.01 0.21 0.17 -0.55 8.43 8.26 2dalA17 GLY 55 HA2 0.06 -0.05 0.23 -0.51 4.01 3.75 2dalA17 GLY 55 HA3 0.11 -0.03 0.07 -0.51 4.01 3.65 2dalA17 GLY 56 H 0.21 0.09 0.03 -0.55 8.43 8.21 2dalA17 GLY 56 HA2 0.08 0.15 0.71 -0.51 4.01 4.43 2dalA17 GLY 56 HA3 0.14 -0.07 0.34 -0.51 4.01 3.91 2dalA17 SER 57 H 0.02 0.42 -0.29 -0.55 8.46 8.07 2dalA17 SER 57 HA 0.11 0.01 0.76 -0.75 4.49 4.61 2dalA17 SER 57 HB2 -0.05 -0.03 -0.08 -0.04 3.95 3.75 2dalA17 SER 57 HB3 -0.21 0.33 0.05 -0.04 3.93 4.06 2dalA17 GLY 58 H 0.03 0.12 -0.06 -0.55 8.43 7.99 2dalA17 GLY 58 HA2 -0.00 0.27 0.84 -0.51 4.01 4.61 2dalA17 GLY 58 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 2dalA17 PRO 59 HA 0.01 0.04 0.50 -0.51 4.44 4.49 2dalA17 PRO 59 HB2 0.00 0.01 0.17 -0.04 2.28 2.42 2dalA17 PRO 59 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2dalA17 PRO 59 HG2 -0.02 0.04 0.07 -0.04 2.03 2.09 2dalA17 PRO 59 HG3 -0.02 0.07 0.00 -0.04 2.03 2.05 2dalA17 PRO 59 HD2 -0.02 0.16 0.03 -0.04 3.68 3.81 2dalA17 PRO 59 HD3 -0.02 0.13 -0.46 -0.04 3.65 3.27 2dalA17 SER 60 H 0.01 0.47 0.09 -0.55 8.46 8.49 2dalA17 SER 60 HA 0.00 0.12 0.72 -0.75 4.49 4.58 2dalA17 SER 60 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 2dalA17 SER 60 HB3 -0.00 0.05 -0.25 -0.04 3.93 3.69 2dalA17 SER 61 H 0.00 0.06 -0.08 -0.55 8.46 7.90 2dalA17 SER 61 HA 0.00 0.13 0.49 -0.75 4.49 4.36 2dalA17 SER 61 HB2 0.00 0.19 0.05 -0.04 3.95 4.15 2dalA17 SER 61 HB3 0.01 -0.10 -0.05 -0.04 3.93 3.75 2dalA17 GLY 62 H 0.01 0.15 0.02 -0.55 8.43 8.06 2dalA17 GLY 62 HA2 0.00 0.19 0.36 -0.51 4.01 4.05 2dalA17 GLY 62 HA3 0.00 0.10 0.17 -0.51 4.01 3.77