============================================================================= 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 2.897 -1.062 -1.941 -99.200 -91.000 HIS 35 0.900 5.363 7.694 2.202 -99.200 -91.000 PHE 51 1.000 8.026 -1.606 -1.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dalA20 GLY 1 HA2 0.00 -0.07 0.21 -0.51 4.01 3.64 2dalA20 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 2dalA20 SER 2 H 0.00 0.16 0.12 -0.55 8.46 8.20 2dalA20 SER 2 HA 0.00 0.22 1.00 -0.75 4.49 4.95 2dalA20 SER 2 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2dalA20 SER 2 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 2dalA20 SER 3 H 0.00 0.24 0.18 -0.55 8.46 8.33 2dalA20 SER 3 HA -0.00 0.23 0.93 -0.75 4.49 4.89 2dalA20 SER 3 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.88 2dalA20 SER 3 HB3 -0.00 -0.05 -0.07 -0.04 3.93 3.76 2dalA20 GLY 4 H -0.00 0.14 -0.02 -0.55 8.43 8.01 2dalA20 GLY 4 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 2dalA20 GLY 4 HA3 -0.00 0.12 0.40 -0.51 4.01 4.02 2dalA20 SER 5 H -0.00 0.15 0.06 -0.55 8.46 8.12 2dalA20 SER 5 HA -0.00 0.20 0.74 -0.75 4.49 4.67 2dalA20 SER 5 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 2dalA20 SER 5 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 2dalA20 SER 6 H -0.00 0.37 0.16 -0.55 8.46 8.45 2dalA20 SER 6 HA -0.00 0.09 0.96 -0.75 4.49 4.78 2dalA20 SER 6 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 2dalA20 SER 6 HB3 -0.00 -0.06 -0.13 -0.04 3.93 3.70 2dalA20 GLY 7 H -0.00 0.06 -0.03 -0.55 8.43 7.91 2dalA20 GLY 7 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2dalA20 GLY 7 HA3 -0.00 0.20 0.71 -0.51 4.01 4.41 2dalA20 GLY 8 H -0.00 0.12 -0.09 -0.55 8.43 7.91 2dalA20 GLY 8 HA2 -0.00 0.10 0.33 -0.51 4.01 3.93 2dalA20 GLY 8 HA3 -0.00 0.10 0.51 -0.51 4.01 4.11 2dalA20 SER 9 H -0.00 0.15 0.05 -0.55 8.46 8.11 2dalA20 SER 9 HA -0.00 0.07 0.50 -0.75 4.49 4.30 2dalA20 SER 9 HB2 -0.01 0.00 0.11 -0.04 3.95 4.02 2dalA20 SER 9 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 2dalA20 ALA 10 H -0.00 0.14 0.23 -0.55 8.40 8.22 2dalA20 ALA 10 HA -0.00 -0.03 0.35 -0.75 4.34 3.89 2dalA20 ALA 10 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2dalA20 ALA 11 H -0.01 0.08 0.15 -0.55 8.40 8.07 2dalA20 ALA 11 HA -0.01 -0.09 0.40 -0.75 4.34 3.88 2dalA20 ALA 11 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 2dalA20 SER 12 H -0.01 -0.08 0.04 -0.55 8.46 7.87 2dalA20 SER 12 HA -0.01 0.31 0.95 -0.75 4.49 4.99 2dalA20 SER 12 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.98 2dalA20 SER 12 HB3 -0.01 0.03 0.03 -0.04 3.93 3.95 2dalA20 SER 13 H -0.01 0.21 0.15 -0.55 8.46 8.27 2dalA20 SER 13 HA -0.00 0.11 0.30 -0.75 4.49 4.14 2dalA20 SER 13 HB2 -0.00 0.08 0.04 -0.04 3.95 4.02 2dalA20 SER 13 HB3 -0.00 0.07 -0.00 -0.04 3.93 3.96 2dalA20 ALA 14 H -0.01 -0.09 -0.68 -0.55 8.40 7.08 2dalA20 ALA 14 HA -0.00 0.12 0.50 -0.75 4.34 4.20 2dalA20 ALA 14 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2dalA20 LEU 15 H -0.01 0.30 -0.15 -0.55 8.37 7.97 2dalA20 LEU 15 HA -0.02 0.04 0.31 -0.75 4.35 3.92 2dalA20 LEU 15 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 2dalA20 LEU 15 HB3 -0.02 0.09 0.06 -0.04 1.64 1.73 2dalA20 LEU 15 HG -0.03 -0.04 -0.02 -0.04 1.64 1.51 2dalA20 LEU 15 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.91 2dalA20 LEU 15 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 2dalA20 LYS 16 H -0.01 0.18 -0.95 -0.55 8.42 7.08 2dalA20 LYS 16 HA -0.01 0.08 0.66 -0.75 4.32 4.30 2dalA20 LYS 16 HB2 -0.00 0.10 0.06 -0.04 1.87 1.99 2dalA20 LYS 16 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 2dalA20 LYS 16 HG2 -0.01 0.01 0.01 -0.04 1.46 1.44 2dalA20 LYS 16 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 2dalA20 LYS 16 HD2 -0.01 -0.01 -0.45 -0.04 1.69 1.17 2dalA20 LYS 16 HD3 -0.01 0.20 -0.19 -0.04 1.68 1.64 2dalA20 LYS 16 HE2 -0.01 0.03 -0.13 -0.04 2.99 2.84 2dalA20 LYS 16 HE3 -0.01 -0.04 -0.13 -0.04 2.99 2.77 2dalA20 GLY 17 H -0.00 0.45 0.16 -0.55 8.43 8.49 2dalA20 GLY 17 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 2dalA20 GLY 17 HA3 0.00 0.05 0.36 -0.51 4.01 3.92 2dalA20 LEU 18 H 0.00 0.26 -0.83 -0.55 8.37 7.25 2dalA20 LEU 18 HA 0.03 0.09 0.67 -0.75 4.35 4.38 2dalA20 LEU 18 HB2 -0.01 0.09 -0.01 -0.04 1.64 1.67 2dalA20 LEU 18 HB3 0.01 -0.08 -0.07 -0.04 1.64 1.46 2dalA20 LEU 18 HG 0.01 0.01 -0.10 -0.04 1.64 1.52 2dalA20 LEU 18 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2dalA20 LEU 18 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 2dalA20 ILE 19 H -0.01 0.32 -0.04 -0.55 8.25 7.98 2dalA20 ILE 19 HA -0.01 0.01 0.32 -0.75 4.18 3.74 2dalA20 ILE 19 HB -0.01 0.02 0.30 -0.04 1.89 2.16 2dalA20 ILE 19 HG12 -0.09 -0.11 -0.48 -0.04 1.49 0.76 2dalA20 ILE 19 HG13 -0.06 0.10 0.11 -0.04 1.21 1.32 2dalA20 ILE 19 HG23 0.00 -0.04 -0.11 -0.04 0.93 0.74 2dalA20 ILE 19 HD13 -0.03 -0.08 -0.12 -0.04 0.88 0.60 2dalA20 GLN 20 H 0.02 0.63 -0.27 -0.55 8.47 8.31 2dalA20 GLN 20 HA 0.03 0.00 0.29 -0.75 4.36 3.92 2dalA20 GLN 20 HB2 0.02 0.10 -0.04 -0.04 2.15 2.19 2dalA20 GLN 20 HB3 0.01 0.03 -0.09 -0.04 2.02 1.93 2dalA20 GLN 20 HG2 0.01 -0.08 -0.04 -0.04 2.40 2.25 2dalA20 GLN 20 HG3 0.01 0.00 -0.06 -0.04 2.39 2.30 2dalA20 GLN 20 HE21 0.01 -0.09 -0.05 -0.04 6.97 6.79 2dalA20 GLN 20 HE22 0.01 0.06 -0.03 -0.04 7.69 7.68 2dalA20 GLN 21 H 0.04 0.30 -0.21 -0.55 8.47 8.05 2dalA20 GLN 21 HA 0.02 0.03 0.36 -0.75 4.36 4.02 2dalA20 GLN 21 HB2 0.06 0.04 0.16 -0.04 2.15 2.37 2dalA20 GLN 21 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 2dalA20 GLN 21 HG2 0.02 -0.03 0.19 -0.04 2.40 2.53 2dalA20 GLN 21 HG3 0.03 0.05 0.27 -0.04 2.39 2.69 2dalA20 GLN 21 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2dalA20 GLN 21 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2dalA20 PHE 22 H 0.17 0.57 -0.26 -0.55 8.34 8.26 2dalA20 PHE 22 HA -0.04 0.01 0.52 -0.75 4.62 4.36 2dalA20 PHE 22 HB2 -0.05 -0.04 0.05 -0.04 3.15 3.07 2dalA20 PHE 22 HB3 -0.07 0.18 0.23 -0.04 3.06 3.36 2dalA20 PHE 22 HD2 -0.11 0.02 -0.17 -0.04 7.28 6.98 2dalA20 PHE 22 HE2 -0.31 0.04 -0.41 -0.04 7.38 6.66 2dalA20 PHE 22 HZ -0.56 0.07 -0.11 -0.04 7.32 6.69 2dalA20 THR 23 H 0.17 0.91 0.14 -0.55 8.28 8.95 2dalA20 THR 23 HA 0.00 -0.15 0.34 -0.75 4.39 3.83 2dalA20 THR 23 HB 0.03 0.11 0.00 -0.04 4.32 4.42 2dalA20 THR 23 HG23 0.10 -0.05 -0.39 -0.04 1.22 0.84 2dalA20 THR 24 H -0.01 0.30 -0.70 -0.55 8.28 7.32 2dalA20 THR 24 HA -0.02 0.12 0.68 -0.75 4.39 4.41 2dalA20 THR 24 HB -0.00 0.05 0.08 -0.04 4.32 4.40 2dalA20 THR 24 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.06 2dalA20 ILE 25 H -0.07 0.60 0.11 -0.55 8.25 8.34 2dalA20 ILE 25 HA -0.05 0.03 0.50 -0.75 4.18 3.91 2dalA20 ILE 25 HB -0.11 -0.06 0.29 -0.04 1.89 1.97 2dalA20 ILE 25 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 2dalA20 ILE 25 HG13 -0.02 -0.00 0.12 -0.04 1.21 1.27 2dalA20 ILE 25 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2dalA20 ILE 25 HD13 0.01 -0.09 -0.06 -0.04 0.88 0.70 2dalA20 THR 26 H -0.38 0.46 0.19 -0.55 8.28 8.01 2dalA20 THR 26 HA -0.08 0.08 0.50 -0.75 4.39 4.13 2dalA20 THR 26 HB -0.35 0.01 -0.01 -0.04 4.32 3.93 2dalA20 THR 26 HG23 -1.23 -0.05 0.06 -0.04 1.22 -0.04 2dalA20 GLY 27 H -0.22 0.11 -0.09 -0.55 8.43 7.68 2dalA20 GLY 27 HA2 -0.04 0.31 0.27 -0.51 4.01 4.04 2dalA20 GLY 27 HA3 -0.02 0.14 0.80 -0.51 4.01 4.42 2dalA20 ALA 28 H -0.22 -0.09 0.02 -0.55 8.40 7.56 2dalA20 ALA 28 HA 0.00 0.17 0.55 -0.75 4.34 4.30 2dalA20 ALA 28 HB3 -0.16 -0.02 0.02 -0.04 1.41 1.20 2dalA20 SER 29 H 0.02 0.06 0.15 -0.55 8.46 8.14 2dalA20 SER 29 HA 0.01 0.32 0.69 -0.75 4.49 4.76 2dalA20 SER 29 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 2dalA20 SER 29 HB3 0.01 0.13 0.10 -0.04 3.93 4.14 2dalA20 GLU 30 H 0.01 0.23 0.13 -0.55 8.60 8.42 2dalA20 GLU 30 HA 0.01 0.12 0.30 -0.75 4.29 3.96 2dalA20 GLU 30 HB2 0.00 0.06 0.17 -0.04 2.09 2.28 2dalA20 GLU 30 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 2dalA20 GLU 30 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.23 2dalA20 GLU 30 HG3 0.01 0.04 -0.02 -0.04 2.34 2.32 2dalA20 SER 31 H -0.01 0.16 -0.02 -0.55 8.46 8.05 2dalA20 SER 31 HA -0.01 0.08 0.31 -0.75 4.49 4.11 2dalA20 SER 31 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 2dalA20 SER 31 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 2dalA20 VAL 32 H -0.01 0.02 -0.56 -0.55 8.24 7.14 2dalA20 VAL 32 HA -0.01 0.07 0.42 -0.75 4.13 3.85 2dalA20 VAL 32 HB 0.01 0.12 0.16 -0.04 2.12 2.37 2dalA20 VAL 32 HG13 0.03 0.01 -0.08 -0.04 0.97 0.90 2dalA20 VAL 32 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2dalA20 GLY 33 H -0.05 0.82 0.09 -0.55 8.43 8.74 2dalA20 GLY 33 HA2 -1.32 -0.01 0.31 -0.51 4.01 2.47 2dalA20 GLY 33 HA3 -0.16 0.05 0.32 -0.51 4.01 3.72 2dalA20 LYS 34 H -0.11 0.42 -0.75 -0.55 8.42 7.44 2dalA20 LYS 34 HA -0.12 0.05 0.68 -0.75 4.32 4.18 2dalA20 LYS 34 HB2 -0.05 -0.04 -0.05 -0.04 1.87 1.68 2dalA20 LYS 34 HB3 -0.03 0.14 0.12 -0.04 1.79 1.98 2dalA20 LYS 34 HG2 -0.04 -0.01 -0.12 -0.04 1.46 1.24 2dalA20 LYS 34 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 2dalA20 LYS 34 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 2dalA20 LYS 34 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 2dalA20 LYS 34 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2dalA20 LYS 34 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2dalA20 HIS 35 H 0.01 0.70 0.25 -0.55 8.41 8.82 2dalA20 HIS 35 HA -0.07 0.02 0.45 -0.75 4.63 4.28 2dalA20 HIS 35 HB2 -0.04 -0.02 0.13 -0.04 3.26 3.28 2dalA20 HIS 35 HB3 -0.06 0.04 0.21 -0.04 3.20 3.34 2dalA20 HIS 35 HD2 -0.00 0.00 -0.25 -0.04 6.97 6.68 2dalA20 HIS 35 HE1 -0.00 0.01 0.00 -0.04 7.75 7.72 2dalA20 MET 36 H -0.20 0.68 -0.18 -0.55 8.47 8.22 2dalA20 MET 36 HA -0.06 0.15 0.44 -0.75 4.52 4.29 2dalA20 MET 36 HB2 -0.95 -0.00 -0.06 -0.04 2.15 1.09 2dalA20 MET 36 HB3 -0.16 0.04 -0.01 -0.04 2.03 1.86 2dalA20 MET 36 HG2 -0.06 0.03 -0.00 -0.04 2.63 2.56 2dalA20 MET 36 HG3 -0.54 -0.11 -0.27 -0.04 2.56 1.61 2dalA20 MET 36 HE3 0.20 -0.01 -0.10 -0.04 2.10 2.14 2dalA20 LEU 37 H -0.27 0.31 -0.38 -0.55 8.37 7.48 2dalA20 LEU 37 HA -0.12 0.03 0.42 -0.75 4.35 3.93 2dalA20 LEU 37 HB2 -0.16 0.19 0.27 -0.04 1.64 1.90 2dalA20 LEU 37 HB3 -0.09 -0.13 0.01 -0.04 1.64 1.39 2dalA20 LEU 37 HG -0.28 0.08 -0.04 -0.04 1.64 1.35 2dalA20 LEU 37 HD13 -0.08 0.02 -0.14 -0.04 0.93 0.69 2dalA20 LEU 37 HD23 -0.03 -0.02 -0.43 -0.04 0.89 0.36 2dalA20 GLU 38 H -0.14 0.78 -0.12 -0.55 8.60 8.57 2dalA20 GLU 38 HA -0.08 -0.04 0.48 -0.75 4.29 3.90 2dalA20 GLU 38 HB2 -0.13 0.22 0.17 -0.04 2.09 2.32 2dalA20 GLU 38 HB3 -0.13 0.02 0.02 -0.04 1.99 1.86 2dalA20 GLU 38 HG2 -0.06 -0.07 0.04 -0.04 2.34 2.21 2dalA20 GLU 38 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.23 2dalA20 ALA 39 H -0.15 0.19 -0.86 -0.55 8.40 7.04 2dalA20 ALA 39 HA -0.10 0.15 0.78 -0.75 4.34 4.42 2dalA20 ALA 39 HB3 -0.15 0.02 0.09 -0.04 1.41 1.34 2dalA20 CYS 40 H -0.07 0.23 -0.55 -0.55 8.50 7.57 2dalA20 CYS 40 HA -0.02 0.22 0.68 -0.75 4.58 4.71 2dalA20 CYS 40 HB2 -0.03 -0.11 0.10 -0.04 2.97 2.89 2dalA20 CYS 40 HB3 0.00 -0.11 0.16 -0.04 2.97 2.98 2dalA20 ASN 41 H -0.04 0.18 -0.19 -0.55 8.53 7.93 2dalA20 ASN 41 HA -0.03 0.04 0.30 -0.75 4.76 4.31 2dalA20 ASN 41 HB2 -0.02 -0.01 -0.20 -0.04 2.88 2.61 2dalA20 ASN 41 HB3 -0.01 0.09 0.10 -0.04 2.79 2.93 2dalA20 ASN 41 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 2dalA20 ASN 41 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 2dalA20 ASN 42 H -0.05 0.63 -0.03 -0.55 8.53 8.53 2dalA20 ASN 42 HA -0.05 -0.08 0.21 -0.75 4.76 4.09 2dalA20 ASN 42 HB2 -0.02 0.10 0.22 -0.04 2.88 3.14 2dalA20 ASN 42 HB3 -0.03 -0.10 0.05 -0.04 2.79 2.68 2dalA20 ASN 42 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.86 2dalA20 ASN 42 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.66 2dalA20 ASN 43 H -0.03 0.14 -0.23 -0.55 8.53 7.87 2dalA20 ASN 43 HA 0.01 0.19 1.00 -0.75 4.76 5.20 2dalA20 ASN 43 HB2 -0.00 0.35 -0.04 -0.04 2.88 3.15 2dalA20 ASN 43 HB3 0.01 -0.07 0.22 -0.04 2.79 2.90 2dalA20 ASN 43 HD21 0.01 0.17 0.03 -0.04 7.03 7.19 2dalA20 ASN 43 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 2dalA20 LEU 44 H 0.02 0.26 0.00 -0.55 8.37 8.11 2dalA20 LEU 44 HA 0.10 0.07 0.31 -0.75 4.35 4.08 2dalA20 LEU 44 HB2 0.07 0.02 0.04 -0.04 1.64 1.73 2dalA20 LEU 44 HB3 0.05 -0.00 0.11 -0.04 1.64 1.76 2dalA20 LEU 44 HG 0.11 0.01 -0.31 -0.04 1.64 1.40 2dalA20 LEU 44 HD13 0.21 0.05 -0.16 -0.04 0.93 0.99 2dalA20 LEU 44 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2dalA20 GLU 45 H 0.04 0.11 -0.14 -0.55 8.60 8.07 2dalA20 GLU 45 HA 0.05 0.09 0.32 -0.75 4.29 4.00 2dalA20 GLU 45 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 2dalA20 GLU 45 HB3 0.03 0.09 -0.04 -0.04 1.99 2.02 2dalA20 GLU 45 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 2dalA20 GLU 45 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2dalA20 MET 46 H 0.04 0.08 -0.22 -0.55 8.47 7.83 2dalA20 MET 46 HA 0.05 0.05 0.38 -0.75 4.52 4.25 2dalA20 MET 46 HB2 0.03 -0.00 0.14 -0.04 2.15 2.27 2dalA20 MET 46 HB3 0.03 0.09 -0.04 -0.04 2.03 2.07 2dalA20 MET 46 HG2 0.02 0.06 0.01 -0.04 2.63 2.68 2dalA20 MET 46 HG3 0.03 0.00 0.03 -0.04 2.56 2.58 2dalA20 MET 46 HE3 0.01 0.03 0.00 -0.04 2.10 2.10 2dalA20 ALA 47 H 0.07 0.81 -0.07 -0.55 8.40 8.66 2dalA20 ALA 47 HA 0.10 0.10 0.27 -0.75 4.34 4.05 2dalA20 ALA 47 HB3 -0.02 -0.04 -0.13 -0.04 1.41 1.18 2dalA20 VAL 48 H 0.21 0.92 -0.15 -0.55 8.24 8.67 2dalA20 VAL 48 HA 0.21 -0.03 0.42 -0.75 4.13 3.98 2dalA20 VAL 48 HB 0.08 0.11 0.17 -0.04 2.12 2.44 2dalA20 VAL 48 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2dalA20 VAL 48 HG23 0.13 -0.07 -0.05 -0.04 0.95 0.92 2dalA20 THR 49 H 0.10 0.67 0.07 -0.55 8.28 8.57 2dalA20 THR 49 HA 0.06 -0.02 0.36 -0.75 4.39 4.03 2dalA20 THR 49 HB 0.06 0.04 0.13 -0.04 4.32 4.50 2dalA20 THR 49 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.19 2dalA20 MET 50 H 0.14 0.64 -0.49 -0.55 8.47 8.22 2dalA20 MET 50 HA 0.07 0.06 0.47 -0.75 4.52 4.37 2dalA20 MET 50 HB2 0.15 0.02 0.13 -0.04 2.15 2.41 2dalA20 MET 50 HB3 0.11 -0.04 -0.08 -0.04 2.03 1.97 2dalA20 MET 50 HG2 0.06 -0.10 -0.06 -0.04 2.63 2.49 2dalA20 MET 50 HG3 0.06 -0.11 -0.29 -0.04 2.56 2.17 2dalA20 MET 50 HE3 0.04 0.03 -0.10 -0.04 2.10 2.02 2dalA20 PHE 51 H 0.37 0.89 0.10 -0.55 8.34 9.14 2dalA20 PHE 51 HA 0.11 0.00 0.17 -0.75 4.62 4.15 2dalA20 PHE 51 HB2 0.43 -0.09 0.07 -0.04 3.15 3.51 2dalA20 PHE 51 HB3 0.21 0.03 0.17 -0.04 3.06 3.43 2dalA20 PHE 51 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.18 2dalA20 PHE 51 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 2dalA20 PHE 51 HZ 0.01 0.00 -0.12 -0.04 7.32 7.17 2dalA20 LEU 52 H 0.19 0.94 -0.03 -0.55 8.37 8.93 2dalA20 LEU 52 HA -0.14 -0.02 0.34 -0.75 4.35 3.77 2dalA20 LEU 52 HB2 0.05 0.11 0.02 -0.04 1.64 1.78 2dalA20 LEU 52 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.47 2dalA20 LEU 52 HG 0.11 -0.03 0.02 -0.04 1.64 1.70 2dalA20 LEU 52 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 2dalA20 LEU 52 HD23 0.02 -0.01 0.01 -0.04 0.89 0.88 2dalA20 ASP 53 H 0.01 0.39 -0.51 -0.55 8.40 7.74 2dalA20 ASP 53 HA -0.04 0.04 0.61 -0.75 4.63 4.48 2dalA20 ASP 53 HB2 -0.00 -0.09 0.13 -0.04 2.71 2.72 2dalA20 ASP 53 HB3 0.01 0.22 0.28 -0.04 2.70 3.17 2dalA20 GLY 54 H -0.15 0.47 -0.57 -0.55 8.43 7.63 2dalA20 GLY 54 HA2 -0.11 -0.09 0.35 -0.51 4.01 3.65 2dalA20 GLY 54 HA3 -0.04 0.02 0.68 -0.51 4.01 4.15 2dalA20 GLY 55 H 0.01 0.38 0.00 -0.55 8.43 8.28 2dalA20 GLY 55 HA2 0.13 -0.02 -0.31 -0.51 4.01 3.30 2dalA20 GLY 55 HA3 0.12 0.00 0.78 -0.51 4.01 4.40 2dalA20 GLY 56 H 0.11 0.11 -0.08 -0.55 8.43 8.01 2dalA20 GLY 56 HA2 0.05 0.20 0.58 -0.51 4.01 4.34 2dalA20 GLY 56 HA3 0.09 0.01 0.33 -0.51 4.01 3.92 2dalA20 SER 57 H 0.04 0.27 -0.01 -0.55 8.46 8.21 2dalA20 SER 57 HA 0.04 0.20 0.73 -0.75 4.49 4.70 2dalA20 SER 57 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 2dalA20 SER 57 HB3 0.03 0.05 -0.08 -0.04 3.93 3.89 2dalA20 GLY 58 H 0.01 0.06 0.10 -0.55 8.43 8.06 2dalA20 GLY 58 HA2 0.01 0.01 0.32 -0.51 4.01 3.83 2dalA20 GLY 58 HA3 0.01 0.03 0.37 -0.51 4.01 3.90 2dalA20 PRO 59 HA 0.01 0.10 0.54 -0.51 4.44 4.58 2dalA20 PRO 59 HB2 0.00 0.11 -0.01 -0.04 2.28 2.34 2dalA20 PRO 59 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2dalA20 PRO 59 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2dalA20 PRO 59 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2dalA20 PRO 59 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 2dalA20 PRO 59 HD3 0.00 0.06 0.21 -0.04 3.65 3.88 2dalA20 SER 60 H 0.00 -0.03 0.01 -0.55 8.46 7.89 2dalA20 SER 60 HA -0.00 -0.07 0.33 -0.75 4.49 3.99 2dalA20 SER 60 HB2 0.01 0.12 -0.39 -0.04 3.95 3.65 2dalA20 SER 60 HB3 0.01 0.21 -0.00 -0.04 3.93 4.10 2dalA20 SER 61 H -0.00 0.08 0.13 -0.55 8.46 8.11 2dalA20 SER 61 HA -0.00 0.01 0.39 -0.75 4.49 4.13 2dalA20 SER 61 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 2dalA20 SER 61 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 2dalA20 GLY 62 H 0.00 0.04 0.07 -0.55 8.43 8.00 2dalA20 GLY 62 HA2 0.00 -0.00 0.17 -0.51 4.01 3.67 2dalA20 GLY 62 HA3 0.00 0.28 0.70 -0.51 4.01 4.48