============================================================================= 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 2.960 -1.093 -1.956 -99.200 -91.000 HIS 35 0.900 5.372 7.750 2.101 -99.200 -91.000 PHE 51 1.000 8.025 -1.573 -1.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dalA15 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 2dalA15 GLY 1 HA3 0.00 -0.07 0.10 -0.51 4.01 3.53 2dalA15 SER 2 H 0.00 0.15 0.05 -0.55 8.46 8.11 2dalA15 SER 2 HA 0.00 0.20 0.95 -0.75 4.49 4.89 2dalA15 SER 2 HB2 0.00 -0.05 0.10 -0.04 3.95 3.97 2dalA15 SER 2 HB3 0.00 0.03 -0.00 -0.04 3.93 3.92 2dalA15 SER 3 H 0.00 0.24 0.13 -0.55 8.46 8.29 2dalA15 SER 3 HA 0.00 0.25 0.96 -0.75 4.49 4.94 2dalA15 SER 3 HB2 0.00 0.01 -0.04 -0.04 3.95 3.89 2dalA15 SER 3 HB3 0.00 -0.09 -0.01 -0.04 3.93 3.79 2dalA15 GLY 4 H 0.00 0.18 -0.09 -0.55 8.43 7.98 2dalA15 GLY 4 HA2 0.00 0.19 0.86 -0.51 4.01 4.55 2dalA15 GLY 4 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 2dalA15 SER 5 H 0.01 0.13 -0.18 -0.55 8.46 7.87 2dalA15 SER 5 HA 0.01 -0.06 0.35 -0.75 4.49 4.03 2dalA15 SER 5 HB2 0.01 -0.03 -0.35 -0.04 3.95 3.53 2dalA15 SER 5 HB3 0.01 0.13 0.24 -0.04 3.93 4.27 2dalA15 SER 6 H 0.01 0.02 0.02 -0.55 8.46 7.96 2dalA15 SER 6 HA 0.01 -0.07 0.34 -0.75 4.49 4.01 2dalA15 SER 6 HB2 0.01 -0.02 -0.30 -0.04 3.95 3.59 2dalA15 SER 6 HB3 0.00 0.12 0.20 -0.04 3.93 4.22 2dalA15 GLY 7 H 0.00 -0.05 -0.08 -0.55 8.43 7.76 2dalA15 GLY 7 HA2 0.00 0.23 0.48 -0.51 4.01 4.20 2dalA15 GLY 7 HA3 0.00 -0.15 0.34 -0.51 4.01 3.70 2dalA15 GLY 8 H 0.00 0.02 0.09 -0.55 8.43 8.00 2dalA15 GLY 8 HA2 -0.00 0.12 0.33 -0.51 4.01 3.95 2dalA15 GLY 8 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 2dalA15 SER 9 H -0.00 0.25 0.13 -0.55 8.46 8.30 2dalA15 SER 9 HA -0.00 -0.14 0.38 -0.75 4.49 3.98 2dalA15 SER 9 HB2 -0.00 -0.11 -0.03 -0.04 3.95 3.77 2dalA15 SER 9 HB3 -0.00 0.34 -0.09 -0.04 3.93 4.13 2dalA15 ALA 10 H -0.00 -0.21 0.09 -0.55 8.40 7.73 2dalA15 ALA 10 HA -0.00 0.35 1.01 -0.75 4.34 4.94 2dalA15 ALA 10 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2dalA15 ALA 11 H -0.01 -0.24 0.07 -0.55 8.40 7.69 2dalA15 ALA 11 HA -0.01 0.20 0.42 -0.75 4.34 4.20 2dalA15 ALA 11 HB3 -0.01 0.07 0.03 -0.04 1.41 1.47 2dalA15 SER 12 H -0.01 0.11 0.17 -0.55 8.46 8.19 2dalA15 SER 12 HA -0.01 0.29 0.82 -0.75 4.49 4.84 2dalA15 SER 12 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 2dalA15 SER 12 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2dalA15 SER 13 H -0.00 0.10 0.14 -0.55 8.46 8.15 2dalA15 SER 13 HA -0.00 0.13 0.34 -0.75 4.49 4.20 2dalA15 SER 13 HB2 -0.00 -0.12 0.17 -0.04 3.95 3.95 2dalA15 SER 13 HB3 -0.00 0.10 -0.06 -0.04 3.93 3.93 2dalA15 ALA 14 H -0.00 -0.18 -0.22 -0.55 8.40 7.44 2dalA15 ALA 14 HA -0.00 0.13 0.26 -0.75 4.34 3.97 2dalA15 ALA 14 HB3 -0.01 0.03 0.00 -0.04 1.41 1.40 2dalA15 LEU 15 H -0.01 0.11 -0.39 -0.55 8.37 7.53 2dalA15 LEU 15 HA -0.02 0.03 0.34 -0.75 4.35 3.94 2dalA15 LEU 15 HB2 -0.02 0.13 0.20 -0.04 1.64 1.91 2dalA15 LEU 15 HB3 -0.02 0.06 0.22 -0.04 1.64 1.87 2dalA15 LEU 15 HG -0.03 -0.04 -0.07 -0.04 1.64 1.46 2dalA15 LEU 15 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 2dalA15 LEU 15 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 2dalA15 LYS 16 H -0.01 0.48 -0.04 -0.55 8.42 8.30 2dalA15 LYS 16 HA -0.01 -0.05 0.36 -0.75 4.32 3.87 2dalA15 LYS 16 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.88 2dalA15 LYS 16 HB3 -0.00 0.06 0.14 -0.04 1.79 1.95 2dalA15 LYS 16 HG2 0.00 0.02 -0.14 -0.04 1.46 1.30 2dalA15 LYS 16 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.37 2dalA15 LYS 16 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2dalA15 LYS 16 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2dalA15 LYS 16 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 2dalA15 LYS 16 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2dalA15 GLY 17 H -0.00 0.74 -0.00 -0.55 8.43 8.62 2dalA15 GLY 17 HA2 0.01 -0.03 0.31 -0.51 4.01 3.78 2dalA15 GLY 17 HA3 0.00 0.01 0.27 -0.51 4.01 3.78 2dalA15 LEU 18 H 0.00 0.61 -0.43 -0.55 8.37 8.01 2dalA15 LEU 18 HA 0.02 -0.03 0.56 -0.75 4.35 4.14 2dalA15 LEU 18 HB2 -0.01 0.25 0.23 -0.04 1.64 2.07 2dalA15 LEU 18 HB3 0.00 -0.14 0.01 -0.04 1.64 1.47 2dalA15 LEU 18 HG 0.00 0.03 -0.02 -0.04 1.64 1.61 2dalA15 LEU 18 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2dalA15 LEU 18 HD23 0.02 -0.06 0.05 -0.04 0.89 0.85 2dalA15 ILE 19 H -0.01 0.67 0.21 -0.55 8.25 8.57 2dalA15 ILE 19 HA 0.00 -0.01 0.34 -0.75 4.18 3.76 2dalA15 ILE 19 HB -0.00 0.10 0.19 -0.04 1.89 2.13 2dalA15 ILE 19 HG12 -0.08 -0.06 -0.49 -0.04 1.49 0.83 2dalA15 ILE 19 HG13 -0.05 0.06 -0.05 -0.04 1.21 1.13 2dalA15 ILE 19 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.72 2dalA15 ILE 19 HD13 -0.03 -0.04 -0.24 -0.04 0.88 0.53 2dalA15 GLN 20 H 0.02 0.65 -0.23 -0.55 8.47 8.36 2dalA15 GLN 20 HA 0.03 -0.04 0.27 -0.75 4.36 3.86 2dalA15 GLN 20 HB2 0.01 0.19 0.03 -0.04 2.15 2.35 2dalA15 GLN 20 HB3 0.01 0.02 -0.07 -0.04 2.02 1.94 2dalA15 GLN 20 HG2 0.01 -0.09 -0.03 -0.04 2.40 2.25 2dalA15 GLN 20 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 2dalA15 GLN 20 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.85 2dalA15 GLN 20 HE22 0.01 0.04 -0.04 -0.04 7.69 7.65 2dalA15 GLN 21 H 0.04 0.42 -0.17 -0.55 8.47 8.21 2dalA15 GLN 21 HA 0.02 0.02 0.39 -0.75 4.36 4.04 2dalA15 GLN 21 HB2 0.06 0.05 0.19 -0.04 2.15 2.41 2dalA15 GLN 21 HB3 0.03 -0.08 0.10 -0.04 2.02 2.03 2dalA15 GLN 21 HG2 0.02 0.06 0.20 -0.04 2.40 2.63 2dalA15 GLN 21 HG3 0.02 -0.05 0.20 -0.04 2.39 2.52 2dalA15 GLN 21 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2dalA15 GLN 21 HE22 0.01 -0.07 0.01 -0.04 7.69 7.61 2dalA15 PHE 22 H 0.16 0.50 -0.13 -0.55 8.34 8.33 2dalA15 PHE 22 HA -0.04 -0.01 0.53 -0.75 4.62 4.34 2dalA15 PHE 22 HB2 -0.05 -0.04 0.11 -0.04 3.15 3.13 2dalA15 PHE 22 HB3 -0.07 0.13 0.28 -0.04 3.06 3.36 2dalA15 PHE 22 HD2 -0.12 0.01 -0.11 -0.04 7.28 7.01 2dalA15 PHE 22 HE2 -0.32 0.02 -0.39 -0.04 7.38 6.65 2dalA15 PHE 22 HZ -0.62 0.09 -0.12 -0.04 7.32 6.63 2dalA15 THR 23 H 0.17 0.77 0.10 -0.55 8.28 8.78 2dalA15 THR 23 HA -0.03 -0.15 0.34 -0.75 4.39 3.80 2dalA15 THR 23 HB 0.02 0.08 0.01 -0.04 4.32 4.39 2dalA15 THR 23 HG23 0.10 -0.06 -0.41 -0.04 1.22 0.81 2dalA15 THR 24 H -0.02 0.20 -0.92 -0.55 8.28 7.00 2dalA15 THR 24 HA -0.03 0.10 0.68 -0.75 4.39 4.39 2dalA15 THR 24 HB -0.01 0.04 0.14 -0.04 4.32 4.46 2dalA15 THR 24 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 2dalA15 ILE 25 H -0.07 0.65 0.20 -0.55 8.25 8.48 2dalA15 ILE 25 HA -0.05 0.03 0.49 -0.75 4.18 3.90 2dalA15 ILE 25 HB -0.12 -0.09 0.29 -0.04 1.89 1.94 2dalA15 ILE 25 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.42 2dalA15 ILE 25 HG13 -0.02 0.01 0.13 -0.04 1.21 1.29 2dalA15 ILE 25 HG23 -0.05 -0.02 -0.07 -0.04 0.93 0.74 2dalA15 ILE 25 HD13 0.01 -0.09 -0.04 -0.04 0.88 0.72 2dalA15 THR 26 H -0.40 0.30 0.20 -0.55 8.28 7.83 2dalA15 THR 26 HA -0.09 0.07 0.46 -0.75 4.39 4.08 2dalA15 THR 26 HB -0.36 0.03 -0.03 -0.04 4.32 3.92 2dalA15 THR 26 HG23 -1.13 -0.05 0.06 -0.04 1.22 0.06 2dalA15 GLY 27 H -0.27 0.07 -0.09 -0.55 8.43 7.60 2dalA15 GLY 27 HA2 -0.06 0.34 0.24 -0.51 4.01 4.03 2dalA15 GLY 27 HA3 -0.03 0.16 0.80 -0.51 4.01 4.43 2dalA15 ALA 28 H -0.27 -0.11 0.01 -0.55 8.40 7.47 2dalA15 ALA 28 HA -0.00 0.19 0.57 -0.75 4.34 4.35 2dalA15 ALA 28 HB3 -0.19 -0.00 -0.01 -0.04 1.41 1.17 2dalA15 SER 29 H 0.02 0.09 0.15 -0.55 8.46 8.17 2dalA15 SER 29 HA 0.02 0.30 0.63 -0.75 4.49 4.68 2dalA15 SER 29 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 2dalA15 SER 29 HB3 0.01 -0.18 0.02 -0.04 3.93 3.74 2dalA15 GLU 30 H 0.01 0.23 0.14 -0.55 8.60 8.44 2dalA15 GLU 30 HA 0.01 0.11 0.32 -0.75 4.29 3.98 2dalA15 GLU 30 HB2 0.00 0.05 0.18 -0.04 2.09 2.28 2dalA15 GLU 30 HB3 -0.00 0.03 0.03 -0.04 1.99 2.00 2dalA15 GLU 30 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 2dalA15 GLU 30 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 2dalA15 SER 31 H -0.00 0.16 -0.01 -0.55 8.46 8.06 2dalA15 SER 31 HA -0.01 0.07 0.31 -0.75 4.49 4.11 2dalA15 SER 31 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 2dalA15 SER 31 HB3 -0.00 0.08 0.01 -0.04 3.93 3.98 2dalA15 VAL 32 H -0.00 0.02 -0.66 -0.55 8.24 7.05 2dalA15 VAL 32 HA -0.00 0.10 0.47 -0.75 4.13 3.94 2dalA15 VAL 32 HB 0.02 0.09 0.15 -0.04 2.12 2.33 2dalA15 VAL 32 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 2dalA15 VAL 32 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 2dalA15 GLY 33 H -0.02 0.89 0.10 -0.55 8.43 8.85 2dalA15 GLY 33 HA2 -1.13 -0.00 0.31 -0.51 4.01 2.68 2dalA15 GLY 33 HA3 -0.10 0.03 0.32 -0.51 4.01 3.74 2dalA15 LYS 34 H -0.10 0.36 -0.82 -0.55 8.42 7.32 2dalA15 LYS 34 HA -0.12 0.04 0.67 -0.75 4.32 4.16 2dalA15 LYS 34 HB2 -0.04 -0.04 -0.06 -0.04 1.87 1.69 2dalA15 LYS 34 HB3 -0.03 0.16 0.10 -0.04 1.79 1.99 2dalA15 LYS 34 HG2 -0.04 -0.00 -0.15 -0.04 1.46 1.23 2dalA15 LYS 34 HG3 -0.04 -0.05 -0.00 -0.04 1.46 1.32 2dalA15 LYS 34 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 2dalA15 LYS 34 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 2dalA15 LYS 34 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2dalA15 LYS 34 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2dalA15 HIS 35 H 0.02 0.62 0.18 -0.55 8.41 8.69 2dalA15 HIS 35 HA -0.06 0.01 0.39 -0.75 4.63 4.21 2dalA15 HIS 35 HB2 -0.04 -0.01 0.15 -0.04 3.26 3.33 2dalA15 HIS 35 HB3 -0.06 0.05 0.22 -0.04 3.20 3.37 2dalA15 HIS 35 HD2 0.00 0.03 -0.24 -0.04 6.97 6.72 2dalA15 HIS 35 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2dalA15 MET 36 H -0.18 0.59 -0.28 -0.55 8.47 8.05 2dalA15 MET 36 HA -0.08 0.15 0.42 -0.75 4.52 4.26 2dalA15 MET 36 HB2 -0.91 -0.02 -0.05 -0.04 2.15 1.14 2dalA15 MET 36 HB3 -0.21 0.01 -0.03 -0.04 2.03 1.75 2dalA15 MET 36 HG2 -0.07 0.04 0.01 -0.04 2.63 2.57 2dalA15 MET 36 HG3 -0.59 -0.10 -0.24 -0.04 2.56 1.58 2dalA15 MET 36 HE3 0.19 0.00 -0.07 -0.04 2.10 2.17 2dalA15 LEU 37 H -0.28 0.32 -0.31 -0.55 8.37 7.55 2dalA15 LEU 37 HA -0.12 0.00 0.38 -0.75 4.35 3.86 2dalA15 LEU 37 HB2 -0.15 0.15 0.26 -0.04 1.64 1.86 2dalA15 LEU 37 HB3 -0.09 -0.10 -0.01 -0.04 1.64 1.41 2dalA15 LEU 37 HG -0.27 0.06 0.00 -0.04 1.64 1.39 2dalA15 LEU 37 HD13 -0.08 0.03 -0.09 -0.04 0.93 0.75 2dalA15 LEU 37 HD23 -0.03 -0.02 -0.37 -0.04 0.89 0.42 2dalA15 GLU 38 H -0.13 1.08 -0.01 -0.55 8.60 8.99 2dalA15 GLU 38 HA -0.08 -0.03 0.40 -0.75 4.29 3.83 2dalA15 GLU 38 HB2 -0.11 0.21 0.07 -0.04 2.09 2.23 2dalA15 GLU 38 HB3 -0.11 0.02 -0.01 -0.04 1.99 1.84 2dalA15 GLU 38 HG2 -0.06 -0.06 0.02 -0.04 2.34 2.20 2dalA15 GLU 38 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 2dalA15 ALA 39 H -0.16 0.19 -1.00 -0.55 8.40 6.88 2dalA15 ALA 39 HA -0.11 0.13 0.80 -0.75 4.34 4.40 2dalA15 ALA 39 HB3 -0.20 0.02 0.12 -0.04 1.41 1.31 2dalA15 CYS 40 H -0.07 0.36 -0.47 -0.55 8.50 7.77 2dalA15 CYS 40 HA -0.02 0.20 0.72 -0.75 4.58 4.72 2dalA15 CYS 40 HB2 -0.04 -0.01 0.13 -0.04 2.97 3.01 2dalA15 CYS 40 HB3 -0.01 -0.11 0.23 -0.04 2.97 3.04 2dalA15 ASN 41 H -0.04 0.21 -0.16 -0.55 8.53 7.99 2dalA15 ASN 41 HA -0.03 0.04 0.28 -0.75 4.76 4.30 2dalA15 ASN 41 HB2 -0.01 0.04 -0.36 -0.04 2.88 2.51 2dalA15 ASN 41 HB3 -0.01 0.01 0.18 -0.04 2.79 2.93 2dalA15 ASN 41 HD21 -0.01 0.00 -0.00 -0.04 7.03 6.98 2dalA15 ASN 41 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.67 2dalA15 ASN 42 H -0.05 0.63 -0.25 -0.55 8.53 8.31 2dalA15 ASN 42 HA -0.05 -0.13 0.15 -0.75 4.76 3.98 2dalA15 ASN 42 HB2 -0.02 0.19 0.19 -0.04 2.88 3.19 2dalA15 ASN 42 HB3 -0.03 -0.10 0.09 -0.04 2.79 2.71 2dalA15 ASN 42 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.91 2dalA15 ASN 42 HD22 -0.02 -0.00 -0.08 -0.04 7.74 7.59 2dalA15 ASN 43 H -0.03 0.18 -0.11 -0.55 8.53 8.03 2dalA15 ASN 43 HA 0.00 0.19 0.99 -0.75 4.76 5.18 2dalA15 ASN 43 HB2 -0.00 0.36 -0.06 -0.04 2.88 3.14 2dalA15 ASN 43 HB3 0.01 -0.22 0.21 -0.04 2.79 2.75 2dalA15 ASN 43 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 2dalA15 ASN 43 HD22 0.00 0.21 0.09 -0.04 7.74 8.00 2dalA15 LEU 44 H 0.02 0.26 0.03 -0.55 8.37 8.13 2dalA15 LEU 44 HA 0.09 0.05 0.32 -0.75 4.35 4.06 2dalA15 LEU 44 HB2 0.07 0.05 0.07 -0.04 1.64 1.78 2dalA15 LEU 44 HB3 0.05 -0.01 0.14 -0.04 1.64 1.78 2dalA15 LEU 44 HG 0.11 0.01 -0.33 -0.04 1.64 1.39 2dalA15 LEU 44 HD13 0.23 0.03 -0.10 -0.04 0.93 1.04 2dalA15 LEU 44 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 2dalA15 GLU 45 H 0.04 0.11 -0.15 -0.55 8.60 8.06 2dalA15 GLU 45 HA 0.05 0.07 0.31 -0.75 4.29 3.97 2dalA15 GLU 45 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 2dalA15 GLU 45 HB3 0.03 0.09 -0.05 -0.04 1.99 2.01 2dalA15 GLU 45 HG2 0.03 -0.02 0.05 -0.04 2.34 2.36 2dalA15 GLU 45 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 2dalA15 MET 46 H 0.04 0.10 -0.24 -0.55 8.47 7.82 2dalA15 MET 46 HA 0.05 0.05 0.40 -0.75 4.52 4.26 2dalA15 MET 46 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 2dalA15 MET 46 HB3 0.03 0.07 0.03 -0.04 2.03 2.11 2dalA15 MET 46 HG2 0.03 -0.01 0.03 -0.04 2.63 2.64 2dalA15 MET 46 HG3 0.02 -0.02 0.01 -0.04 2.56 2.52 2dalA15 MET 46 HE3 0.00 -0.02 -0.06 -0.04 2.10 1.98 2dalA15 ALA 47 H 0.06 0.73 0.02 -0.55 8.40 8.65 2dalA15 ALA 47 HA 0.08 0.08 0.28 -0.75 4.34 4.03 2dalA15 ALA 47 HB3 -0.04 -0.00 -0.20 -0.04 1.41 1.13 2dalA15 VAL 48 H 0.23 1.01 -0.07 -0.55 8.24 8.86 2dalA15 VAL 48 HA 0.27 -0.05 0.39 -0.75 4.13 3.98 2dalA15 VAL 48 HB 0.10 0.15 0.13 -0.04 2.12 2.47 2dalA15 VAL 48 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.86 2dalA15 VAL 48 HG23 0.09 -0.00 -0.02 -0.04 0.95 0.98 2dalA15 THR 49 H 0.10 0.63 0.01 -0.55 8.28 8.48 2dalA15 THR 49 HA 0.06 -0.04 0.38 -0.75 4.39 4.04 2dalA15 THR 49 HB 0.06 0.06 0.19 -0.04 4.32 4.60 2dalA15 THR 49 HG23 0.03 -0.03 0.00 -0.04 1.22 1.19 2dalA15 MET 50 H 0.14 0.69 -0.39 -0.55 8.47 8.36 2dalA15 MET 50 HA 0.07 0.01 0.50 -0.75 4.52 4.34 2dalA15 MET 50 HB2 0.15 0.06 0.18 -0.04 2.15 2.50 2dalA15 MET 50 HB3 0.10 -0.06 -0.03 -0.04 2.03 2.00 2dalA15 MET 50 HG2 0.06 -0.08 -0.07 -0.04 2.63 2.50 2dalA15 MET 50 HG3 0.06 -0.09 -0.37 -0.04 2.56 2.12 2dalA15 MET 50 HE3 0.04 0.04 -0.04 -0.04 2.10 2.10 2dalA15 PHE 51 H 0.37 1.03 0.20 -0.55 8.34 9.38 2dalA15 PHE 51 HA 0.12 0.06 0.34 -0.75 4.62 4.38 2dalA15 PHE 51 HB2 0.43 -0.09 0.05 -0.04 3.15 3.50 2dalA15 PHE 51 HB3 0.25 -0.01 0.15 -0.04 3.06 3.41 2dalA15 PHE 51 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.18 2dalA15 PHE 51 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.24 2dalA15 PHE 51 HZ 0.01 0.01 -0.14 -0.04 7.32 7.16 2dalA15 LEU 52 H 0.23 0.79 0.03 -0.55 8.37 8.88 2dalA15 LEU 52 HA -0.12 -0.02 0.25 -0.75 4.35 3.71 2dalA15 LEU 52 HB2 0.06 0.12 0.06 -0.04 1.64 1.84 2dalA15 LEU 52 HB3 0.00 -0.04 -0.06 -0.04 1.64 1.50 2dalA15 LEU 52 HG 0.12 -0.05 0.02 -0.04 1.64 1.70 2dalA15 LEU 52 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.77 2dalA15 LEU 52 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.87 2dalA15 ASP 53 H 0.01 0.36 -0.27 -0.55 8.40 7.95 2dalA15 ASP 53 HA -0.03 -0.07 0.34 -0.75 4.63 4.11 2dalA15 ASP 53 HB2 0.01 0.05 0.19 -0.04 2.71 2.92 2dalA15 ASP 53 HB3 0.01 0.15 0.15 -0.04 2.70 2.96 2dalA15 GLY 54 H -0.04 0.55 -0.36 -0.55 8.43 8.03 2dalA15 GLY 54 HA2 -0.06 -0.00 0.54 -0.51 4.01 3.98 2dalA15 GLY 54 HA3 -0.04 -0.07 0.32 -0.51 4.01 3.70 2dalA15 GLY 55 H -0.14 0.31 -0.30 -0.55 8.43 7.74 2dalA15 GLY 55 HA2 -0.46 0.08 0.65 -0.51 4.01 3.76 2dalA15 GLY 55 HA3 -0.24 -0.00 0.32 -0.51 4.01 3.57 2dalA15 GLY 56 H -0.09 0.16 0.11 -0.55 8.43 8.07 2dalA15 GLY 56 HA2 -0.05 0.13 0.78 -0.51 4.01 4.36 2dalA15 GLY 56 HA3 -0.05 -0.03 0.34 -0.51 4.01 3.77 2dalA15 SER 57 H -0.03 0.39 0.14 -0.55 8.46 8.42 2dalA15 SER 57 HA -0.02 0.04 0.42 -0.75 4.49 4.18 2dalA15 SER 57 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.89 2dalA15 SER 57 HB3 -0.03 0.14 -0.37 -0.04 3.93 3.63 2dalA15 GLY 58 H -0.01 0.10 0.09 -0.55 8.43 8.07 2dalA15 GLY 58 HA2 -0.01 0.07 0.46 -0.51 4.01 4.03 2dalA15 GLY 58 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.82 2dalA15 PRO 59 HA 0.00 0.12 0.44 -0.51 4.44 4.49 2dalA15 PRO 59 HB2 0.00 0.04 -0.13 -0.04 2.28 2.16 2dalA15 PRO 59 HB3 0.00 0.07 0.06 -0.04 2.02 2.12 2dalA15 PRO 59 HG2 0.00 -0.06 -0.04 -0.04 2.03 1.89 2dalA15 PRO 59 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2dalA15 PRO 59 HD2 -0.00 -0.02 0.19 -0.04 3.68 3.81 2dalA15 PRO 59 HD3 -0.00 0.36 0.37 -0.04 3.65 4.34 2dalA15 SER 60 H 0.00 0.16 0.08 -0.55 8.46 8.16 2dalA15 SER 60 HA 0.00 0.12 0.75 -0.75 4.49 4.61 2dalA15 SER 60 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 2dalA15 SER 60 HB3 0.01 0.04 0.05 -0.04 3.93 3.98 2dalA15 SER 61 H 0.00 0.15 0.09 -0.55 8.46 8.15 2dalA15 SER 61 HA 0.00 -0.03 0.37 -0.75 4.49 4.07 2dalA15 SER 61 HB2 0.00 -0.04 -0.17 -0.04 3.95 3.71 2dalA15 SER 61 HB3 -0.00 0.14 0.20 -0.04 3.93 4.23 2dalA15 GLY 62 H 0.00 0.12 -0.05 -0.55 8.43 7.95 2dalA15 GLY 62 HA2 0.00 0.18 0.21 -0.51 4.01 3.90 2dalA15 GLY 62 HA3 0.00 0.04 0.12 -0.51 4.01 3.67