============================================================================= 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 2.871 -1.068 -1.896 -99.200 -91.000 HIS 35 0.900 5.294 7.688 2.113 -99.200 -91.000 PHE 51 1.000 8.042 -1.623 -2.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dalA5 GLY 1 HA2 0.00 -0.02 0.03 -0.51 4.01 3.52 2dalA5 GLY 1 HA3 0.00 -0.17 0.15 -0.51 4.01 3.49 2dalA5 SER 2 H 0.00 -0.01 -0.01 -0.55 8.46 7.90 2dalA5 SER 2 HA 0.00 -0.12 0.37 -0.75 4.49 3.98 2dalA5 SER 2 HB2 0.00 0.32 0.09 -0.04 3.95 4.32 2dalA5 SER 2 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 2dalA5 SER 3 H 0.00 -0.02 0.02 -0.55 8.46 7.92 2dalA5 SER 3 HA 0.00 -0.12 0.35 -0.75 4.49 3.96 2dalA5 SER 3 HB2 0.00 -0.08 -0.16 -0.04 3.95 3.67 2dalA5 SER 3 HB3 0.00 0.33 0.16 -0.04 3.93 4.38 2dalA5 GLY 4 H 0.00 -0.01 0.02 -0.55 8.43 7.89 2dalA5 GLY 4 HA2 0.00 0.11 0.21 -0.51 4.01 3.82 2dalA5 GLY 4 HA3 0.00 -0.09 0.28 -0.51 4.01 3.68 2dalA5 SER 5 H 0.00 -0.04 -0.03 -0.55 8.46 7.85 2dalA5 SER 5 HA -0.00 -0.10 0.35 -0.75 4.49 3.99 2dalA5 SER 5 HB2 0.00 0.34 -0.26 -0.04 3.95 3.99 2dalA5 SER 5 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 2dalA5 SER 6 H -0.00 0.00 0.05 -0.55 8.46 7.97 2dalA5 SER 6 HA -0.00 0.05 0.28 -0.75 4.49 4.07 2dalA5 SER 6 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 2dalA5 SER 6 HB3 -0.00 -0.00 -0.07 -0.04 3.93 3.81 2dalA5 GLY 7 H -0.00 0.18 0.11 -0.55 8.43 8.18 2dalA5 GLY 7 HA2 -0.00 0.02 0.63 -0.51 4.01 4.15 2dalA5 GLY 7 HA3 -0.00 0.14 0.29 -0.51 4.01 3.93 2dalA5 GLY 8 H -0.00 0.12 -0.05 -0.55 8.43 7.95 2dalA5 GLY 8 HA2 -0.00 0.23 0.86 -0.51 4.01 4.59 2dalA5 GLY 8 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 2dalA5 SER 9 H -0.00 0.17 0.06 -0.55 8.46 8.15 2dalA5 SER 9 HA -0.00 0.07 0.68 -0.75 4.49 4.48 2dalA5 SER 9 HB2 -0.00 0.04 0.21 -0.04 3.95 4.16 2dalA5 SER 9 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 2dalA5 ALA 10 H -0.00 0.28 -0.11 -0.55 8.40 8.02 2dalA5 ALA 10 HA -0.00 0.21 0.80 -0.75 4.34 4.59 2dalA5 ALA 10 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.37 2dalA5 ALA 11 H -0.00 0.16 -0.10 -0.55 8.40 7.91 2dalA5 ALA 11 HA -0.00 0.03 0.45 -0.75 4.34 4.07 2dalA5 ALA 11 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 2dalA5 SER 12 H -0.01 0.14 0.04 -0.55 8.46 8.09 2dalA5 SER 12 HA -0.01 -0.04 0.40 -0.75 4.49 4.09 2dalA5 SER 12 HB2 -0.01 0.14 -0.36 -0.04 3.95 3.68 2dalA5 SER 12 HB3 -0.01 -0.07 0.15 -0.04 3.93 3.96 2dalA5 SER 13 H -0.01 0.07 0.10 -0.55 8.46 8.08 2dalA5 SER 13 HA -0.00 0.30 0.70 -0.75 4.49 4.73 2dalA5 SER 13 HB2 -0.00 0.11 0.06 -0.04 3.95 4.08 2dalA5 SER 13 HB3 -0.00 -0.11 0.18 -0.04 3.93 3.96 2dalA5 ALA 14 H -0.01 0.11 0.12 -0.55 8.40 8.08 2dalA5 ALA 14 HA -0.00 0.13 0.37 -0.75 4.34 4.07 2dalA5 ALA 14 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 2dalA5 LEU 15 H -0.01 0.05 -0.17 -0.55 8.37 7.69 2dalA5 LEU 15 HA -0.03 0.07 0.28 -0.75 4.35 3.92 2dalA5 LEU 15 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 2dalA5 LEU 15 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.54 2dalA5 LEU 15 HG -0.04 0.03 -0.13 -0.04 1.64 1.46 2dalA5 LEU 15 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.81 2dalA5 LEU 15 HD23 -0.04 0.04 -0.02 -0.04 0.89 0.83 2dalA5 LYS 16 H -0.01 0.17 -0.57 -0.55 8.42 7.45 2dalA5 LYS 16 HA -0.01 -0.04 0.42 -0.75 4.32 3.94 2dalA5 LYS 16 HB2 -0.01 0.04 0.17 -0.04 1.87 2.03 2dalA5 LYS 16 HB3 -0.00 0.20 0.29 -0.04 1.79 2.24 2dalA5 LYS 16 HG2 0.00 -0.15 -0.20 -0.04 1.46 1.07 2dalA5 LYS 16 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 2dalA5 LYS 16 HD2 -0.00 0.01 0.14 -0.04 1.69 1.80 2dalA5 LYS 16 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 2dalA5 LYS 16 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 2dalA5 LYS 16 HE3 -0.00 0.03 0.07 -0.04 2.99 3.05 2dalA5 GLY 17 H -0.00 0.77 0.13 -0.55 8.43 8.78 2dalA5 GLY 17 HA2 0.01 0.01 0.35 -0.51 4.01 3.86 2dalA5 GLY 17 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 2dalA5 LEU 18 H -0.00 0.46 -0.78 -0.55 8.37 7.50 2dalA5 LEU 18 HA 0.02 0.05 0.70 -0.75 4.35 4.37 2dalA5 LEU 18 HB2 -0.01 0.18 0.10 -0.04 1.64 1.86 2dalA5 LEU 18 HB3 0.00 -0.16 -0.03 -0.04 1.64 1.41 2dalA5 LEU 18 HG 0.00 0.05 -0.10 -0.04 1.64 1.55 2dalA5 LEU 18 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.71 2dalA5 LEU 18 HD23 0.02 -0.06 0.04 -0.04 0.89 0.84 2dalA5 ILE 19 H -0.00 0.79 0.33 -0.55 8.25 8.82 2dalA5 ILE 19 HA 0.02 -0.08 0.38 -0.75 4.18 3.74 2dalA5 ILE 19 HB -0.00 0.09 0.25 -0.04 1.89 2.18 2dalA5 ILE 19 HG12 -0.09 -0.16 -0.61 -0.04 1.49 0.59 2dalA5 ILE 19 HG13 -0.05 0.17 -0.07 -0.04 1.21 1.22 2dalA5 ILE 19 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 2dalA5 ILE 19 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.59 2dalA5 GLN 20 H 0.02 0.73 -0.18 -0.55 8.47 8.50 2dalA5 GLN 20 HA 0.03 0.01 0.30 -0.75 4.36 3.94 2dalA5 GLN 20 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 2dalA5 GLN 20 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2dalA5 GLN 20 HG2 0.02 0.17 0.00 -0.04 2.40 2.55 2dalA5 GLN 20 HG3 0.01 -0.03 -0.37 -0.04 2.39 1.96 2dalA5 GLN 20 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 2dalA5 GLN 20 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 2dalA5 GLN 21 H 0.04 0.31 -0.35 -0.55 8.47 7.92 2dalA5 GLN 21 HA 0.02 0.08 0.45 -0.75 4.36 4.15 2dalA5 GLN 21 HB2 0.06 0.07 0.21 -0.04 2.15 2.44 2dalA5 GLN 21 HB3 0.03 -0.07 0.09 -0.04 2.02 2.03 2dalA5 GLN 21 HG2 0.02 -0.03 0.10 -0.04 2.40 2.45 2dalA5 GLN 21 HG3 0.02 0.11 0.24 -0.04 2.39 2.72 2dalA5 GLN 21 HE21 0.01 0.01 0.03 -0.04 6.97 6.99 2dalA5 GLN 21 HE22 0.01 -0.03 0.02 -0.04 7.69 7.66 2dalA5 PHE 22 H 0.16 0.61 -0.04 -0.55 8.34 8.52 2dalA5 PHE 22 HA -0.05 0.00 0.51 -0.75 4.62 4.33 2dalA5 PHE 22 HB2 -0.05 -0.00 0.09 -0.04 3.15 3.15 2dalA5 PHE 22 HB3 -0.07 0.13 0.24 -0.04 3.06 3.32 2dalA5 PHE 22 HD2 -0.11 0.03 -0.11 -0.04 7.28 7.04 2dalA5 PHE 22 HE2 -0.25 0.02 -0.33 -0.04 7.38 6.78 2dalA5 PHE 22 HZ -0.57 0.04 -0.06 -0.04 7.32 6.69 2dalA5 THR 23 H 0.14 1.00 0.07 -0.55 8.28 8.94 2dalA5 THR 23 HA -0.06 -0.16 0.31 -0.75 4.39 3.73 2dalA5 THR 23 HB 0.01 0.10 -0.04 -0.04 4.32 4.35 2dalA5 THR 23 HG23 0.10 -0.09 -0.39 -0.04 1.22 0.81 2dalA5 THR 24 H -0.02 0.15 -0.80 -0.55 8.28 7.06 2dalA5 THR 24 HA -0.03 0.13 0.68 -0.75 4.39 4.41 2dalA5 THR 24 HB -0.01 0.05 0.20 -0.04 4.32 4.52 2dalA5 THR 24 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 2dalA5 ILE 25 H -0.08 0.64 0.11 -0.55 8.25 8.38 2dalA5 ILE 25 HA -0.05 0.05 0.49 -0.75 4.18 3.91 2dalA5 ILE 25 HB -0.11 -0.09 0.26 -0.04 1.89 1.91 2dalA5 ILE 25 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.42 2dalA5 ILE 25 HG13 -0.02 0.04 0.11 -0.04 1.21 1.31 2dalA5 ILE 25 HG23 -0.05 -0.03 -0.09 -0.04 0.93 0.73 2dalA5 ILE 25 HD13 0.02 -0.08 -0.08 -0.04 0.88 0.69 2dalA5 THR 26 H -0.40 0.41 0.18 -0.55 8.28 7.92 2dalA5 THR 26 HA -0.10 0.08 0.49 -0.75 4.39 4.11 2dalA5 THR 26 HB -0.54 -0.00 0.00 -0.04 4.32 3.74 2dalA5 THR 26 HG23 -1.18 -0.05 0.06 -0.04 1.22 0.01 2dalA5 GLY 27 H -0.27 0.09 -0.10 -0.55 8.43 7.61 2dalA5 GLY 27 HA2 -0.07 0.33 0.27 -0.51 4.01 4.03 2dalA5 GLY 27 HA3 -0.04 0.15 0.79 -0.51 4.01 4.40 2dalA5 ALA 28 H -0.28 -0.11 0.02 -0.55 8.40 7.47 2dalA5 ALA 28 HA -0.02 0.20 0.55 -0.75 4.34 4.32 2dalA5 ALA 28 HB3 -0.18 -0.02 0.04 -0.04 1.41 1.21 2dalA5 SER 29 H 0.02 0.06 0.16 -0.55 8.46 8.15 2dalA5 SER 29 HA 0.01 0.34 0.77 -0.75 4.49 4.86 2dalA5 SER 29 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 2dalA5 SER 29 HB3 0.01 -0.11 0.09 -0.04 3.93 3.87 2dalA5 GLU 30 H 0.01 0.27 0.15 -0.55 8.60 8.48 2dalA5 GLU 30 HA 0.03 0.10 0.32 -0.75 4.29 3.99 2dalA5 GLU 30 HB2 0.01 0.04 0.17 -0.04 2.09 2.27 2dalA5 GLU 30 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 2dalA5 GLU 30 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2dalA5 GLU 30 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.28 2dalA5 SER 31 H 0.01 0.16 -0.06 -0.55 8.46 8.02 2dalA5 SER 31 HA 0.00 0.10 0.30 -0.75 4.49 4.13 2dalA5 SER 31 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 2dalA5 SER 31 HB3 0.00 0.08 -0.09 -0.04 3.93 3.88 2dalA5 VAL 32 H 0.01 0.06 -0.56 -0.55 8.24 7.21 2dalA5 VAL 32 HA 0.02 0.09 0.44 -0.75 4.13 3.93 2dalA5 VAL 32 HB 0.06 0.19 0.19 -0.04 2.12 2.51 2dalA5 VAL 32 HG13 0.09 0.01 -0.01 -0.04 0.97 1.02 2dalA5 VAL 32 HG23 0.03 -0.04 0.05 -0.04 0.95 0.96 2dalA5 GLY 33 H 0.02 0.70 0.06 -0.55 8.43 8.66 2dalA5 GLY 33 HA2 -1.09 -0.03 0.37 -0.51 4.01 2.75 2dalA5 GLY 33 HA3 -0.12 0.09 0.33 -0.51 4.01 3.80 2dalA5 LYS 34 H -0.06 0.52 -0.56 -0.55 8.42 7.76 2dalA5 LYS 34 HA -0.09 0.01 0.49 -0.75 4.32 3.98 2dalA5 LYS 34 HB2 -0.03 0.00 -0.05 -0.04 1.87 1.76 2dalA5 LYS 34 HB3 -0.01 0.15 0.05 -0.04 1.79 1.94 2dalA5 LYS 34 HG2 -0.04 -0.05 0.07 -0.04 1.46 1.40 2dalA5 LYS 34 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.32 2dalA5 LYS 34 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 2dalA5 LYS 34 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2dalA5 LYS 34 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2dalA5 LYS 34 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2dalA5 HIS 35 H 0.01 0.45 -0.13 -0.55 8.41 8.19 2dalA5 HIS 35 HA -0.06 0.11 0.67 -0.75 4.63 4.59 2dalA5 HIS 35 HB2 -0.03 0.03 0.10 -0.04 3.26 3.32 2dalA5 HIS 35 HB3 -0.05 0.06 0.24 -0.04 3.20 3.41 2dalA5 HIS 35 HD2 0.01 -0.04 -0.21 -0.04 6.97 6.68 2dalA5 HIS 35 HE1 0.00 0.03 -0.00 -0.04 7.75 7.74 2dalA5 MET 36 H -0.17 0.66 0.08 -0.55 8.47 8.49 2dalA5 MET 36 HA -0.08 0.12 0.47 -0.75 4.52 4.28 2dalA5 MET 36 HB2 -0.99 0.01 0.07 -0.04 2.15 1.19 2dalA5 MET 36 HB3 -0.25 0.01 0.05 -0.04 2.03 1.80 2dalA5 MET 36 HG2 -0.04 0.11 0.05 -0.04 2.63 2.72 2dalA5 MET 36 HG3 -0.46 -0.08 -0.22 -0.04 2.56 1.76 2dalA5 MET 36 HE3 0.19 -0.00 -0.02 -0.04 2.10 2.23 2dalA5 LEU 37 H -0.29 0.56 -0.20 -0.55 8.37 7.89 2dalA5 LEU 37 HA -0.14 0.03 0.46 -0.75 4.35 3.95 2dalA5 LEU 37 HB2 -0.16 0.23 0.12 -0.04 1.64 1.79 2dalA5 LEU 37 HB3 -0.10 -0.12 0.02 -0.04 1.64 1.40 2dalA5 LEU 37 HG -0.33 -0.03 -0.06 -0.04 1.64 1.19 2dalA5 LEU 37 HD13 -0.11 0.04 -0.16 -0.04 0.93 0.67 2dalA5 LEU 37 HD23 -0.05 -0.00 -0.42 -0.04 0.89 0.39 2dalA5 GLU 38 H -0.16 0.20 -0.81 -0.55 8.60 7.28 2dalA5 GLU 38 HA -0.09 0.03 0.51 -0.75 4.29 3.99 2dalA5 GLU 38 HB2 -0.18 0.10 0.25 -0.04 2.09 2.21 2dalA5 GLU 38 HB3 -0.15 -0.02 0.05 -0.04 1.99 1.83 2dalA5 GLU 38 HG2 -0.06 -0.09 0.08 -0.04 2.34 2.22 2dalA5 GLU 38 HG3 -0.07 0.06 0.09 -0.04 2.34 2.38 2dalA5 ALA 39 H -0.16 0.28 -0.49 -0.55 8.40 7.48 2dalA5 ALA 39 HA -0.09 0.19 0.84 -0.75 4.34 4.53 2dalA5 ALA 39 HB3 -0.13 0.02 0.10 -0.04 1.41 1.36 2dalA5 CYS 40 H -0.08 0.11 -0.58 -0.55 8.50 7.41 2dalA5 CYS 40 HA -0.02 0.27 0.83 -0.75 4.58 4.90 2dalA5 CYS 40 HB2 -0.05 -0.11 0.18 -0.04 2.97 2.95 2dalA5 CYS 40 HB3 -0.01 -0.07 0.25 -0.04 2.97 3.09 2dalA5 ASN 41 H -0.04 0.21 -0.29 -0.55 8.53 7.86 2dalA5 ASN 41 HA -0.03 0.06 0.26 -0.75 4.76 4.30 2dalA5 ASN 41 HB2 -0.02 -0.02 -0.23 -0.04 2.88 2.57 2dalA5 ASN 41 HB3 -0.02 0.07 0.04 -0.04 2.79 2.84 2dalA5 ASN 41 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.98 2dalA5 ASN 41 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.69 2dalA5 ASN 42 H -0.05 0.59 -0.31 -0.55 8.53 8.22 2dalA5 ASN 42 HA -0.05 -0.05 0.28 -0.75 4.76 4.19 2dalA5 ASN 42 HB2 -0.02 0.24 0.35 -0.04 2.88 3.40 2dalA5 ASN 42 HB3 -0.03 -0.14 0.12 -0.04 2.79 2.70 2dalA5 ASN 42 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 2dalA5 ASN 42 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.60 2dalA5 ASN 43 H -0.04 0.09 -0.05 -0.55 8.53 8.00 2dalA5 ASN 43 HA -0.00 0.20 1.01 -0.75 4.76 5.22 2dalA5 ASN 43 HB2 -0.00 0.20 -0.07 -0.04 2.88 2.96 2dalA5 ASN 43 HB3 -0.00 -0.00 0.21 -0.04 2.79 2.96 2dalA5 ASN 43 HD21 0.00 0.13 -0.02 -0.04 7.03 7.10 2dalA5 ASN 43 HD22 0.01 0.00 -0.02 -0.04 7.74 7.70 2dalA5 LEU 44 H 0.02 0.27 0.08 -0.55 8.37 8.19 2dalA5 LEU 44 HA 0.08 0.06 0.40 -0.75 4.35 4.14 2dalA5 LEU 44 HB2 0.06 0.06 0.10 -0.04 1.64 1.81 2dalA5 LEU 44 HB3 0.05 -0.01 0.17 -0.04 1.64 1.80 2dalA5 LEU 44 HG 0.12 -0.02 -0.24 -0.04 1.64 1.46 2dalA5 LEU 44 HD13 0.21 -0.01 -0.08 -0.04 0.93 1.00 2dalA5 LEU 44 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 2dalA5 GLU 45 H 0.04 0.15 -0.00 -0.55 8.60 8.24 2dalA5 GLU 45 HA 0.05 0.09 0.32 -0.75 4.29 4.00 2dalA5 GLU 45 HB2 0.03 -0.04 0.06 -0.04 2.09 2.09 2dalA5 GLU 45 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 2dalA5 GLU 45 HG2 0.03 -0.02 0.07 -0.04 2.34 2.39 2dalA5 GLU 45 HG3 0.02 0.01 0.06 -0.04 2.34 2.40 2dalA5 MET 46 H 0.04 0.03 -0.53 -0.55 8.47 7.46 2dalA5 MET 46 HA 0.05 0.09 0.45 -0.75 4.52 4.36 2dalA5 MET 46 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 2dalA5 MET 46 HB3 0.02 0.06 0.01 -0.04 2.03 2.07 2dalA5 MET 46 HG2 0.02 0.01 0.02 -0.04 2.63 2.65 2dalA5 MET 46 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 2dalA5 MET 46 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2dalA5 ALA 47 H 0.05 0.79 0.14 -0.55 8.40 8.83 2dalA5 ALA 47 HA 0.07 0.05 0.34 -0.75 4.34 4.04 2dalA5 ALA 47 HB3 -0.05 0.00 -0.04 -0.04 1.41 1.27 2dalA5 VAL 48 H 0.22 0.88 -0.17 -0.55 8.24 8.62 2dalA5 VAL 48 HA 0.29 -0.03 0.41 -0.75 4.13 4.05 2dalA5 VAL 48 HB 0.10 0.12 0.09 -0.04 2.12 2.39 2dalA5 VAL 48 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.91 2dalA5 VAL 48 HG23 0.16 -0.05 -0.12 -0.04 0.95 0.90 2dalA5 THR 49 H 0.10 0.53 -0.02 -0.55 8.28 8.34 2dalA5 THR 49 HA 0.06 0.01 0.40 -0.75 4.39 4.10 2dalA5 THR 49 HB 0.06 0.05 0.24 -0.04 4.32 4.63 2dalA5 THR 49 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 2dalA5 MET 50 H 0.13 0.71 -0.33 -0.55 8.47 8.43 2dalA5 MET 50 HA 0.07 0.05 0.53 -0.75 4.52 4.42 2dalA5 MET 50 HB2 0.14 0.04 0.19 -0.04 2.15 2.47 2dalA5 MET 50 HB3 0.09 -0.09 0.01 -0.04 2.03 1.99 2dalA5 MET 50 HG2 0.05 -0.05 -0.06 -0.04 2.63 2.54 2dalA5 MET 50 HG3 0.05 -0.07 -0.35 -0.04 2.56 2.15 2dalA5 MET 50 HE3 0.02 0.03 -0.07 -0.04 2.10 2.04 2dalA5 PHE 51 H 0.36 1.10 0.24 -0.55 8.34 9.49 2dalA5 PHE 51 HA 0.12 -0.11 0.46 -0.75 4.62 4.33 2dalA5 PHE 51 HB2 0.43 -0.10 0.13 -0.04 3.15 3.56 2dalA5 PHE 51 HB3 0.24 0.09 0.22 -0.04 3.06 3.57 2dalA5 PHE 51 HD2 0.05 -0.03 -0.03 -0.04 7.28 7.24 2dalA5 PHE 51 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.29 2dalA5 PHE 51 HZ -0.01 0.06 -0.11 -0.04 7.32 7.22 2dalA5 LEU 52 H 0.20 0.95 0.05 -0.55 8.37 9.02 2dalA5 LEU 52 HA -0.17 0.01 0.35 -0.75 4.35 3.78 2dalA5 LEU 52 HB2 0.06 0.11 0.08 -0.04 1.64 1.84 2dalA5 LEU 52 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.52 2dalA5 LEU 52 HG 0.15 -0.04 0.05 -0.04 1.64 1.75 2dalA5 LEU 52 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.80 2dalA5 LEU 52 HD23 0.05 -0.00 0.00 -0.04 0.89 0.90 2dalA5 ASP 53 H 0.01 0.32 -0.43 -0.55 8.40 7.75 2dalA5 ASP 53 HA -0.02 -0.04 0.29 -0.75 4.63 4.11 2dalA5 ASP 53 HB2 0.02 0.29 0.28 -0.04 2.71 3.26 2dalA5 ASP 53 HB3 -0.00 -0.09 0.02 -0.04 2.70 2.59 2dalA5 GLY 54 H -0.10 0.24 -0.48 -0.55 8.43 7.55 2dalA5 GLY 54 HA2 -0.16 -0.06 0.25 -0.51 4.01 3.52 2dalA5 GLY 54 HA3 -0.11 0.12 0.46 -0.51 4.01 3.97 2dalA5 GLY 55 H -0.01 0.06 0.02 -0.55 8.43 7.95 2dalA5 GLY 55 HA2 -0.01 0.18 0.53 -0.51 4.01 4.21 2dalA5 GLY 55 HA3 0.01 -0.03 0.27 -0.51 4.01 3.74 2dalA5 GLY 56 H 0.03 -0.07 0.05 -0.55 8.43 7.90 2dalA5 GLY 56 HA2 0.02 0.23 0.69 -0.51 4.01 4.44 2dalA5 GLY 56 HA3 0.05 -0.06 0.21 -0.51 4.01 3.70 2dalA5 SER 57 H 0.06 -0.07 0.00 -0.55 8.46 7.91 2dalA5 SER 57 HA 0.07 -0.07 0.34 -0.75 4.49 4.07 2dalA5 SER 57 HB2 -0.04 -0.00 -0.43 -0.04 3.95 3.44 2dalA5 SER 57 HB3 -0.00 0.23 0.25 -0.04 3.93 4.36 2dalA5 GLY 58 H 0.15 -0.00 0.04 -0.55 8.43 8.07 2dalA5 GLY 58 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.77 2dalA5 GLY 58 HA3 0.04 0.05 0.29 -0.51 4.01 3.88 2dalA5 PRO 59 HA -0.01 0.21 0.39 -0.51 4.44 4.52 2dalA5 PRO 59 HB2 -0.01 0.02 0.17 -0.04 2.28 2.41 2dalA5 PRO 59 HB3 0.02 0.05 0.00 -0.04 2.02 2.04 2dalA5 PRO 59 HG2 -0.22 0.03 0.03 -0.04 2.03 1.84 2dalA5 PRO 59 HG3 0.08 0.01 -0.02 -0.04 2.03 2.06 2dalA5 PRO 59 HD2 -0.28 0.07 0.03 -0.04 3.68 3.46 2dalA5 PRO 59 HD3 -0.01 -0.04 -0.02 -0.04 3.65 3.53 2dalA5 SER 60 H -0.02 0.71 -0.08 -0.55 8.46 8.52 2dalA5 SER 60 HA -0.02 0.01 0.36 -0.75 4.49 4.08 2dalA5 SER 60 HB2 -0.03 -0.05 -0.02 -0.04 3.95 3.81 2dalA5 SER 60 HB3 -0.04 0.13 0.15 -0.04 3.93 4.13 2dalA5 SER 61 H -0.01 0.24 0.07 -0.55 8.46 8.22 2dalA5 SER 61 HA -0.00 0.11 0.74 -0.75 4.49 4.58 2dalA5 SER 61 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 2dalA5 SER 61 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.87 2dalA5 GLY 62 H -0.00 0.18 0.02 -0.55 8.43 8.08 2dalA5 GLY 62 HA2 -0.00 0.20 0.51 -0.51 4.01 4.20 2dalA5 GLY 62 HA3 -0.00 0.05 0.18 -0.51 4.01 3.72