============================================================================= 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 2.928 -1.090 -1.869 -99.200 -91.000 HIS 35 0.900 5.401 7.832 2.046 -99.200 -91.000 PHE 51 1.000 8.051 -1.576 -2.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dalA1 GLY 1 HA2 0.00 -0.07 0.11 -0.51 4.01 3.54 2dalA1 GLY 1 HA3 0.00 -0.06 0.14 -0.51 4.01 3.57 2dalA1 SER 2 H 0.00 0.03 0.04 -0.55 8.46 7.98 2dalA1 SER 2 HA 0.00 -0.09 0.36 -0.75 4.49 4.01 2dalA1 SER 2 HB2 0.00 0.04 -0.30 -0.04 3.95 3.65 2dalA1 SER 2 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 2dalA1 SER 3 H 0.00 0.10 -0.04 -0.55 8.46 7.98 2dalA1 SER 3 HA -0.00 0.07 0.60 -0.75 4.49 4.40 2dalA1 SER 3 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 2dalA1 SER 3 HB3 0.00 0.24 -0.32 -0.04 3.93 3.81 2dalA1 GLY 4 H -0.00 0.13 0.09 -0.55 8.43 8.10 2dalA1 GLY 4 HA2 -0.00 -0.02 0.43 -0.51 4.01 3.91 2dalA1 GLY 4 HA3 -0.00 0.03 0.29 -0.51 4.01 3.81 2dalA1 SER 5 H -0.00 -0.09 0.15 -0.55 8.46 7.98 2dalA1 SER 5 HA -0.00 0.24 0.85 -0.75 4.49 4.83 2dalA1 SER 5 HB2 -0.00 0.06 -0.04 -0.04 3.95 3.93 2dalA1 SER 5 HB3 -0.00 0.11 -0.10 -0.04 3.93 3.90 2dalA1 SER 6 H -0.00 -0.03 0.12 -0.55 8.46 8.01 2dalA1 SER 6 HA -0.00 -0.09 0.40 -0.75 4.49 4.04 2dalA1 SER 6 HB2 -0.00 0.13 -0.41 -0.04 3.95 3.62 2dalA1 SER 6 HB3 -0.00 0.10 -0.09 -0.04 3.93 3.89 2dalA1 GLY 7 H -0.00 0.02 0.06 -0.55 8.43 7.96 2dalA1 GLY 7 HA2 -0.00 0.23 0.68 -0.51 4.01 4.41 2dalA1 GLY 7 HA3 -0.00 -0.06 0.37 -0.51 4.01 3.81 2dalA1 GLY 8 H -0.00 0.06 0.14 -0.55 8.43 8.08 2dalA1 GLY 8 HA2 -0.00 0.13 0.52 -0.51 4.01 4.14 2dalA1 GLY 8 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 2dalA1 SER 9 H -0.00 0.22 0.07 -0.55 8.46 8.20 2dalA1 SER 9 HA -0.00 0.14 0.91 -0.75 4.49 4.78 2dalA1 SER 9 HB2 -0.00 0.03 0.20 -0.04 3.95 4.13 2dalA1 SER 9 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 2dalA1 ALA 10 H -0.01 0.27 -0.26 -0.55 8.40 7.85 2dalA1 ALA 10 HA -0.01 0.06 0.56 -0.75 4.34 4.20 2dalA1 ALA 10 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 2dalA1 ALA 11 H -0.01 0.12 0.04 -0.55 8.40 8.00 2dalA1 ALA 11 HA -0.01 -0.10 0.40 -0.75 4.34 3.88 2dalA1 ALA 11 HB3 -0.01 0.07 -0.06 -0.04 1.41 1.37 2dalA1 SER 12 H -0.01 -0.07 0.11 -0.55 8.46 7.95 2dalA1 SER 12 HA -0.01 0.31 0.88 -0.75 4.49 4.92 2dalA1 SER 12 HB2 -0.01 -0.07 -0.03 -0.04 3.95 3.80 2dalA1 SER 12 HB3 -0.01 0.05 -0.06 -0.04 3.93 3.87 2dalA1 SER 13 H -0.01 0.12 0.15 -0.55 8.46 8.18 2dalA1 SER 13 HA -0.00 0.14 0.37 -0.75 4.49 4.25 2dalA1 SER 13 HB2 -0.00 -0.09 0.18 -0.04 3.95 4.00 2dalA1 SER 13 HB3 -0.00 0.11 0.02 -0.04 3.93 4.01 2dalA1 ALA 14 H -0.01 0.04 -0.05 -0.55 8.40 7.83 2dalA1 ALA 14 HA -0.00 0.11 0.36 -0.75 4.34 4.05 2dalA1 ALA 14 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 2dalA1 LEU 15 H -0.01 -0.02 -0.42 -0.55 8.37 7.37 2dalA1 LEU 15 HA -0.02 0.04 0.27 -0.75 4.35 3.88 2dalA1 LEU 15 HB2 -0.02 0.01 -0.08 -0.04 1.64 1.51 2dalA1 LEU 15 HB3 -0.02 0.12 0.03 -0.04 1.64 1.73 2dalA1 LEU 15 HG -0.03 -0.03 -0.13 -0.04 1.64 1.42 2dalA1 LEU 15 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 2dalA1 LEU 15 HD23 -0.03 0.04 0.00 -0.04 0.89 0.85 2dalA1 LYS 16 H -0.01 0.72 -0.17 -0.55 8.42 8.40 2dalA1 LYS 16 HA -0.01 -0.07 0.33 -0.75 4.32 3.82 2dalA1 LYS 16 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.86 2dalA1 LYS 16 HB3 -0.00 0.22 0.21 -0.04 1.79 2.18 2dalA1 LYS 16 HG2 0.00 0.04 -0.22 -0.04 1.46 1.24 2dalA1 LYS 16 HG3 0.00 -0.08 -0.04 -0.04 1.46 1.29 2dalA1 LYS 16 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2dalA1 LYS 16 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2dalA1 LYS 16 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2dalA1 LYS 16 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2dalA1 GLY 17 H -0.00 0.50 -0.10 -0.55 8.43 8.28 2dalA1 GLY 17 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 2dalA1 GLY 17 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 2dalA1 LEU 18 H 0.00 0.42 -0.09 -0.55 8.37 8.15 2dalA1 LEU 18 HA 0.03 -0.01 0.45 -0.75 4.35 4.06 2dalA1 LEU 18 HB2 -0.01 0.16 0.13 -0.04 1.64 1.88 2dalA1 LEU 18 HB3 0.00 -0.12 -0.03 -0.04 1.64 1.46 2dalA1 LEU 18 HG 0.00 0.01 0.04 -0.04 1.64 1.66 2dalA1 LEU 18 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2dalA1 LEU 18 HD23 0.02 -0.08 0.06 -0.04 0.89 0.85 2dalA1 ILE 19 H -0.01 0.73 -0.00 -0.55 8.25 8.42 2dalA1 ILE 19 HA 0.00 -0.06 0.33 -0.75 4.18 3.69 2dalA1 ILE 19 HB -0.00 0.14 0.17 -0.04 1.89 2.15 2dalA1 ILE 19 HG12 -0.08 -0.00 -0.36 -0.04 1.49 1.00 2dalA1 ILE 19 HG13 -0.04 0.23 -0.16 -0.04 1.21 1.21 2dalA1 ILE 19 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2dalA1 ILE 19 HD13 -0.03 -0.04 -0.19 -0.04 0.88 0.58 2dalA1 GLN 20 H 0.02 0.93 -0.17 -0.55 8.47 8.71 2dalA1 GLN 20 HA 0.03 -0.03 0.35 -0.75 4.36 3.95 2dalA1 GLN 20 HB2 0.02 0.26 0.16 -0.04 2.15 2.55 2dalA1 GLN 20 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.93 2dalA1 GLN 20 HG2 0.01 -0.09 -0.02 -0.04 2.40 2.26 2dalA1 GLN 20 HG3 0.01 -0.03 -0.10 -0.04 2.39 2.23 2dalA1 GLN 20 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2dalA1 GLN 20 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2dalA1 GLN 21 H 0.04 0.49 -0.04 -0.55 8.47 8.42 2dalA1 GLN 21 HA 0.02 0.03 0.42 -0.75 4.36 4.08 2dalA1 GLN 21 HB2 0.06 0.02 0.16 -0.04 2.15 2.35 2dalA1 GLN 21 HB3 0.03 -0.06 0.10 -0.04 2.02 2.05 2dalA1 GLN 21 HG2 0.02 0.07 0.14 -0.04 2.40 2.59 2dalA1 GLN 21 HG3 0.03 -0.08 0.03 -0.04 2.39 2.33 2dalA1 GLN 21 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 2dalA1 GLN 21 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2dalA1 PHE 22 H 0.16 0.58 -0.21 -0.55 8.34 8.33 2dalA1 PHE 22 HA -0.04 0.01 0.55 -0.75 4.62 4.39 2dalA1 PHE 22 HB2 -0.05 -0.03 0.05 -0.04 3.15 3.08 2dalA1 PHE 22 HB3 -0.07 0.15 0.22 -0.04 3.06 3.32 2dalA1 PHE 22 HD2 -0.11 0.01 -0.14 -0.04 7.28 7.00 2dalA1 PHE 22 HE2 -0.27 0.04 -0.38 -0.04 7.38 6.73 2dalA1 PHE 22 HZ -0.60 0.10 -0.09 -0.04 7.32 6.69 2dalA1 THR 23 H 0.15 0.95 0.15 -0.55 8.28 8.98 2dalA1 THR 23 HA -0.04 -0.08 0.37 -0.75 4.39 3.88 2dalA1 THR 23 HB 0.02 0.04 0.04 -0.04 4.32 4.37 2dalA1 THR 23 HG23 0.09 -0.03 -0.38 -0.04 1.22 0.86 2dalA1 THR 24 H -0.02 0.16 -0.81 -0.55 8.28 7.07 2dalA1 THR 24 HA -0.03 0.12 0.68 -0.75 4.39 4.40 2dalA1 THR 24 HB -0.01 0.02 0.15 -0.04 4.32 4.45 2dalA1 THR 24 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 2dalA1 ILE 25 H -0.06 0.62 0.08 -0.55 8.25 8.34 2dalA1 ILE 25 HA -0.04 0.01 0.42 -0.75 4.18 3.82 2dalA1 ILE 25 HB -0.09 -0.03 0.31 -0.04 1.89 2.03 2dalA1 ILE 25 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 2dalA1 ILE 25 HG13 -0.02 -0.04 0.13 -0.04 1.21 1.24 2dalA1 ILE 25 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2dalA1 ILE 25 HD13 0.01 -0.10 -0.00 -0.04 0.88 0.75 2dalA1 THR 26 H -0.34 0.31 0.12 -0.55 8.28 7.82 2dalA1 THR 26 HA -0.08 0.07 0.46 -0.75 4.39 4.08 2dalA1 THR 26 HB -0.29 0.04 -0.01 -0.04 4.32 4.02 2dalA1 THR 26 HG23 -0.95 -0.04 0.06 -0.04 1.22 0.25 2dalA1 GLY 27 H -0.24 0.10 -0.10 -0.55 8.43 7.64 2dalA1 GLY 27 HA2 -0.06 0.31 0.26 -0.51 4.01 4.01 2dalA1 GLY 27 HA3 -0.04 0.14 0.81 -0.51 4.01 4.42 2dalA1 ALA 28 H -0.27 -0.09 0.03 -0.55 8.40 7.53 2dalA1 ALA 28 HA -0.02 0.17 0.57 -0.75 4.34 4.31 2dalA1 ALA 28 HB3 -0.19 0.00 0.02 -0.04 1.41 1.20 2dalA1 SER 29 H 0.02 0.08 0.15 -0.55 8.46 8.16 2dalA1 SER 29 HA 0.01 0.29 0.61 -0.75 4.49 4.65 2dalA1 SER 29 HB2 0.02 -0.09 0.08 -0.04 3.95 3.92 2dalA1 SER 29 HB3 0.01 -0.10 0.16 -0.04 3.93 3.96 2dalA1 GLU 30 H 0.01 0.22 0.15 -0.55 8.60 8.44 2dalA1 GLU 30 HA 0.02 0.14 0.38 -0.75 4.29 4.07 2dalA1 GLU 30 HB2 0.00 -0.01 0.17 -0.04 2.09 2.21 2dalA1 GLU 30 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.95 2dalA1 GLU 30 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2dalA1 GLU 30 HG3 0.02 0.04 -0.04 -0.04 2.34 2.31 2dalA1 SER 31 H 0.00 0.15 -0.01 -0.55 8.46 8.06 2dalA1 SER 31 HA -0.00 0.08 0.30 -0.75 4.49 4.12 2dalA1 SER 31 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 2dalA1 SER 31 HB3 0.00 0.08 0.03 -0.04 3.93 4.01 2dalA1 VAL 32 H 0.01 0.04 -0.64 -0.55 8.24 7.10 2dalA1 VAL 32 HA 0.01 0.11 0.47 -0.75 4.13 3.96 2dalA1 VAL 32 HB 0.04 0.13 0.11 -0.04 2.12 2.35 2dalA1 VAL 32 HG13 0.08 0.02 -0.07 -0.04 0.97 0.95 2dalA1 VAL 32 HG23 0.02 -0.00 0.01 -0.04 0.95 0.94 2dalA1 GLY 33 H -0.01 0.64 0.05 -0.55 8.43 8.56 2dalA1 GLY 33 HA2 -1.08 0.00 0.35 -0.51 4.01 2.77 2dalA1 GLY 33 HA3 -0.17 0.07 0.33 -0.51 4.01 3.73 2dalA1 LYS 34 H -0.07 0.53 -0.59 -0.55 8.42 7.72 2dalA1 LYS 34 HA -0.10 0.02 0.50 -0.75 4.32 4.00 2dalA1 LYS 34 HB2 -0.03 -0.01 -0.08 -0.04 1.87 1.70 2dalA1 LYS 34 HB3 -0.01 0.14 0.02 -0.04 1.79 1.90 2dalA1 LYS 34 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.41 2dalA1 LYS 34 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.30 2dalA1 LYS 34 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2dalA1 LYS 34 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.63 2dalA1 LYS 34 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2dalA1 LYS 34 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2dalA1 HIS 35 H 0.01 0.42 -0.07 -0.55 8.41 8.22 2dalA1 HIS 35 HA -0.06 0.08 0.58 -0.75 4.63 4.47 2dalA1 HIS 35 HB2 -0.03 0.00 0.13 -0.04 3.26 3.32 2dalA1 HIS 35 HB3 -0.05 0.08 0.24 -0.04 3.20 3.43 2dalA1 HIS 35 HD2 0.00 0.03 -0.22 -0.04 6.97 6.73 2dalA1 HIS 35 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2dalA1 MET 36 H -0.16 0.64 -0.01 -0.55 8.47 8.39 2dalA1 MET 36 HA -0.07 0.15 0.47 -0.75 4.52 4.32 2dalA1 MET 36 HB2 -0.93 -0.03 0.03 -0.04 2.15 1.18 2dalA1 MET 36 HB3 -0.22 0.03 0.03 -0.04 2.03 1.82 2dalA1 MET 36 HG2 -0.03 0.07 0.04 -0.04 2.63 2.66 2dalA1 MET 36 HG3 -0.45 -0.10 -0.24 -0.04 2.56 1.73 2dalA1 MET 36 HE3 0.19 -0.00 -0.04 -0.04 2.10 2.21 2dalA1 LEU 37 H -0.29 0.53 -0.24 -0.55 8.37 7.83 2dalA1 LEU 37 HA -0.13 0.03 0.45 -0.75 4.35 3.94 2dalA1 LEU 37 HB2 -0.16 0.27 0.15 -0.04 1.64 1.85 2dalA1 LEU 37 HB3 -0.10 -0.12 0.00 -0.04 1.64 1.39 2dalA1 LEU 37 HG -0.32 -0.00 -0.09 -0.04 1.64 1.19 2dalA1 LEU 37 HD13 -0.10 0.04 -0.20 -0.04 0.93 0.62 2dalA1 LEU 37 HD23 -0.04 -0.01 -0.44 -0.04 0.89 0.36 2dalA1 GLU 38 H -0.15 0.23 -0.72 -0.55 8.60 7.41 2dalA1 GLU 38 HA -0.08 0.02 0.51 -0.75 4.29 3.98 2dalA1 GLU 38 HB2 -0.16 0.09 0.28 -0.04 2.09 2.26 2dalA1 GLU 38 HB3 -0.13 -0.04 0.05 -0.04 1.99 1.83 2dalA1 GLU 38 HG2 -0.06 -0.08 0.08 -0.04 2.34 2.24 2dalA1 GLU 38 HG3 -0.07 -0.01 0.09 -0.04 2.34 2.31 2dalA1 ALA 39 H -0.15 0.28 -0.53 -0.55 8.40 7.45 2dalA1 ALA 39 HA -0.09 0.17 0.82 -0.75 4.34 4.48 2dalA1 ALA 39 HB3 -0.13 0.03 0.10 -0.04 1.41 1.36 2dalA1 CYS 40 H -0.07 0.13 -0.62 -0.55 8.50 7.38 2dalA1 CYS 40 HA -0.02 0.27 0.81 -0.75 4.58 4.88 2dalA1 CYS 40 HB2 -0.05 -0.15 0.17 -0.04 2.97 2.90 2dalA1 CYS 40 HB3 -0.01 -0.07 0.23 -0.04 2.97 3.08 2dalA1 ASN 41 H -0.04 0.21 -0.27 -0.55 8.53 7.88 2dalA1 ASN 41 HA -0.03 0.07 0.27 -0.75 4.76 4.31 2dalA1 ASN 41 HB2 -0.02 0.05 -0.36 -0.04 2.88 2.52 2dalA1 ASN 41 HB3 -0.02 -0.00 0.18 -0.04 2.79 2.91 2dalA1 ASN 41 HD21 -0.01 -0.00 -0.15 -0.04 7.03 6.82 2dalA1 ASN 41 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.64 2dalA1 ASN 42 H -0.05 0.72 -0.23 -0.55 8.53 8.43 2dalA1 ASN 42 HA -0.05 -0.05 0.26 -0.75 4.76 4.17 2dalA1 ASN 42 HB2 -0.02 0.26 0.29 -0.04 2.88 3.36 2dalA1 ASN 42 HB3 -0.03 -0.13 0.15 -0.04 2.79 2.74 2dalA1 ASN 42 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 2dalA1 ASN 42 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 2dalA1 ASN 43 H -0.03 0.11 -0.10 -0.55 8.53 7.96 2dalA1 ASN 43 HA -0.00 0.19 1.03 -0.75 4.76 5.22 2dalA1 ASN 43 HB2 -0.00 0.17 -0.05 -0.04 2.88 2.96 2dalA1 ASN 43 HB3 -0.00 0.06 0.23 -0.04 2.79 3.04 2dalA1 ASN 43 HD21 0.01 0.14 -0.01 -0.04 7.03 7.12 2dalA1 ASN 43 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2dalA1 LEU 44 H 0.02 0.26 0.06 -0.55 8.37 8.17 2dalA1 LEU 44 HA 0.08 0.07 0.36 -0.75 4.35 4.10 2dalA1 LEU 44 HB2 0.06 0.03 0.09 -0.04 1.64 1.78 2dalA1 LEU 44 HB3 0.05 -0.01 0.15 -0.04 1.64 1.79 2dalA1 LEU 44 HG 0.12 -0.01 -0.26 -0.04 1.64 1.45 2dalA1 LEU 44 HD13 0.23 0.01 -0.11 -0.04 0.93 1.03 2dalA1 LEU 44 HD23 0.05 0.03 -0.06 -0.04 0.89 0.86 2dalA1 GLU 45 H 0.04 0.14 -0.04 -0.55 8.60 8.20 2dalA1 GLU 45 HA 0.06 0.08 0.31 -0.75 4.29 3.98 2dalA1 GLU 45 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 2dalA1 GLU 45 HB3 0.03 0.09 -0.04 -0.04 1.99 2.02 2dalA1 GLU 45 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 2dalA1 GLU 45 HG3 0.02 0.01 0.05 -0.04 2.34 2.39 2dalA1 MET 46 H 0.04 0.05 -0.50 -0.55 8.47 7.51 2dalA1 MET 46 HA 0.05 0.08 0.45 -0.75 4.52 4.34 2dalA1 MET 46 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 2dalA1 MET 46 HB3 0.02 0.06 -0.02 -0.04 2.03 2.05 2dalA1 MET 46 HG2 0.02 -0.07 -0.04 -0.04 2.63 2.50 2dalA1 MET 46 HG3 0.01 0.04 0.00 -0.04 2.56 2.57 2dalA1 MET 46 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 2dalA1 ALA 47 H 0.05 0.78 0.14 -0.55 8.40 8.83 2dalA1 ALA 47 HA 0.07 0.08 0.32 -0.75 4.34 4.06 2dalA1 ALA 47 HB3 -0.11 -0.02 -0.14 -0.04 1.41 1.10 2dalA1 VAL 48 H 0.22 1.05 -0.10 -0.55 8.24 8.87 2dalA1 VAL 48 HA 0.30 0.00 0.39 -0.75 4.13 4.07 2dalA1 VAL 48 HB 0.11 0.07 0.05 -0.04 2.12 2.31 2dalA1 VAL 48 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.87 2dalA1 VAL 48 HG23 0.13 -0.00 -0.06 -0.04 0.95 0.98 2dalA1 THR 49 H 0.11 0.61 -0.03 -0.55 8.28 8.41 2dalA1 THR 49 HA 0.06 -0.03 0.38 -0.75 4.39 4.05 2dalA1 THR 49 HB 0.06 0.05 0.22 -0.04 4.32 4.61 2dalA1 THR 49 HG23 0.03 -0.03 0.01 -0.04 1.22 1.19 2dalA1 MET 50 H 0.13 0.66 -0.43 -0.55 8.47 8.28 2dalA1 MET 50 HA 0.07 0.01 0.50 -0.75 4.52 4.34 2dalA1 MET 50 HB2 0.14 0.04 0.19 -0.04 2.15 2.48 2dalA1 MET 50 HB3 0.10 -0.06 -0.02 -0.04 2.03 2.01 2dalA1 MET 50 HG2 0.06 -0.08 -0.04 -0.04 2.63 2.52 2dalA1 MET 50 HG3 0.05 -0.10 -0.29 -0.04 2.56 2.18 2dalA1 MET 50 HE3 0.02 0.02 -0.06 -0.04 2.10 2.05 2dalA1 PHE 51 H 0.36 0.96 0.18 -0.55 8.34 9.30 2dalA1 PHE 51 HA 0.11 0.04 0.39 -0.75 4.62 4.42 2dalA1 PHE 51 HB2 0.42 -0.12 0.10 -0.04 3.15 3.50 2dalA1 PHE 51 HB3 0.26 0.00 0.18 -0.04 3.06 3.46 2dalA1 PHE 51 HD2 0.04 -0.03 -0.07 -0.04 7.28 7.18 2dalA1 PHE 51 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.23 2dalA1 PHE 51 HZ -0.00 -0.01 -0.09 -0.04 7.32 7.17 2dalA1 LEU 52 H 0.20 0.90 -0.08 -0.55 8.37 8.84 2dalA1 LEU 52 HA -0.13 0.07 0.24 -0.75 4.35 3.78 2dalA1 LEU 52 HB2 0.06 0.08 0.05 -0.04 1.64 1.79 2dalA1 LEU 52 HB3 0.00 -0.06 -0.10 -0.04 1.64 1.44 2dalA1 LEU 52 HG 0.13 -0.03 -0.01 -0.04 1.64 1.69 2dalA1 LEU 52 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 2dalA1 LEU 52 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2dalA1 ASP 53 H 0.01 0.39 -0.19 -0.55 8.40 8.07 2dalA1 ASP 53 HA -0.03 -0.07 0.29 -0.75 4.63 4.07 2dalA1 ASP 53 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 2dalA1 ASP 53 HB3 0.01 0.13 0.18 -0.04 2.70 2.99 2dalA1 GLY 54 H -0.03 0.65 -0.34 -0.55 8.43 8.17 2dalA1 GLY 54 HA2 -0.04 -0.05 0.55 -0.51 4.01 3.96 2dalA1 GLY 54 HA3 -0.03 -0.06 0.35 -0.51 4.01 3.77 2dalA1 GLY 55 H -0.10 0.29 -0.03 -0.55 8.43 8.04 2dalA1 GLY 55 HA2 -0.12 -0.14 0.34 -0.51 4.01 3.58 2dalA1 GLY 55 HA3 -0.25 0.12 0.88 -0.51 4.01 4.26 2dalA1 GLY 56 H -0.09 0.07 0.09 -0.55 8.43 7.94 2dalA1 GLY 56 HA2 -0.11 0.18 0.89 -0.51 4.01 4.46 2dalA1 GLY 56 HA3 -0.07 -0.01 0.35 -0.51 4.01 3.78 2dalA1 SER 57 H -0.07 0.31 -0.15 -0.55 8.46 8.00 2dalA1 SER 57 HA -0.03 0.01 0.53 -0.75 4.49 4.26 2dalA1 SER 57 HB2 -0.04 0.02 -0.30 -0.04 3.95 3.60 2dalA1 SER 57 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.89 2dalA1 GLY 58 H -0.01 0.05 0.03 -0.55 8.43 7.96 2dalA1 GLY 58 HA2 0.01 0.18 0.49 -0.51 4.01 4.17 2dalA1 GLY 58 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 2dalA1 PRO 59 HA 0.00 0.15 0.55 -0.51 4.44 4.64 2dalA1 PRO 59 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 2dalA1 PRO 59 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2dalA1 PRO 59 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2dalA1 PRO 59 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2dalA1 PRO 59 HD2 0.00 0.05 0.15 -0.04 3.68 3.84 2dalA1 PRO 59 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 2dalA1 SER 60 H -0.00 0.13 -0.15 -0.55 8.46 7.90 2dalA1 SER 60 HA -0.00 0.13 0.44 -0.75 4.49 4.30 2dalA1 SER 60 HB2 -0.00 -0.04 -0.26 -0.04 3.95 3.61 2dalA1 SER 60 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.95 2dalA1 SER 61 H -0.00 0.34 0.05 -0.55 8.46 8.30 2dalA1 SER 61 HA -0.00 0.14 0.72 -0.75 4.49 4.59 2dalA1 SER 61 HB2 -0.01 -0.07 -0.04 -0.04 3.95 3.80 2dalA1 SER 61 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.90 2dalA1 GLY 62 H -0.00 0.16 0.04 -0.55 8.43 8.08 2dalA1 GLY 62 HA2 -0.01 0.08 0.15 -0.51 4.01 3.73 2dalA1 GLY 62 HA3 -0.00 0.21 0.50 -0.51 4.01 4.21