============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 37 0.840 2.983 -12.575 -10.912 -99.200 -91.000 HIS 44 0.900 -7.260 -4.055 -3.934 -99.200 -91.000 PHE 46 1.000 -2.728 -9.555 -5.302 -99.200 -91.000 PHE 55 1.000 -6.823 -9.331 -1.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA18 GLY 1 HA2 0.00 -0.10 0.20 -0.51 4.01 3.60 2dasA18 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 2dasA18 SER 2 H 0.00 0.13 -0.01 -0.55 8.46 8.03 2dasA18 SER 2 HA 0.00 0.05 0.54 -0.75 4.49 4.33 2dasA18 SER 2 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2dasA18 SER 2 HB3 0.00 0.19 -0.10 -0.04 3.93 3.98 2dasA18 SER 3 H 0.00 0.28 0.17 -0.55 8.46 8.36 2dasA18 SER 3 HA 0.00 0.15 0.65 -0.75 4.49 4.54 2dasA18 SER 3 HB2 0.00 -0.03 -0.07 -0.04 3.95 3.82 2dasA18 SER 3 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 2dasA18 GLY 4 H 0.00 0.11 0.04 -0.55 8.43 8.03 2dasA18 GLY 4 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 2dasA18 GLY 4 HA3 0.00 0.23 0.89 -0.51 4.01 4.62 2dasA18 SER 5 H 0.00 0.18 0.09 -0.55 8.46 8.19 2dasA18 SER 5 HA 0.00 0.18 0.84 -0.75 4.49 4.76 2dasA18 SER 5 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2dasA18 SER 5 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 2dasA18 SER 6 H 0.00 0.27 0.13 -0.55 8.46 8.31 2dasA18 SER 6 HA 0.00 0.18 0.79 -0.75 4.49 4.71 2dasA18 SER 6 HB2 0.01 -0.06 0.12 -0.04 3.95 3.97 2dasA18 SER 6 HB3 0.01 0.02 -0.17 -0.04 3.93 3.74 2dasA18 GLY 7 H 0.00 0.08 0.13 -0.55 8.43 8.10 2dasA18 GLY 7 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 2dasA18 GLY 7 HA3 0.00 0.19 0.76 -0.51 4.01 4.46 2dasA18 GLN 8 H 0.00 0.02 0.02 -0.55 8.47 7.97 2dasA18 GLN 8 HA -0.00 0.29 0.89 -0.75 4.36 4.79 2dasA18 GLN 8 HB2 0.00 -0.04 0.15 -0.04 2.15 2.22 2dasA18 GLN 8 HB3 -0.00 0.05 0.02 -0.04 2.02 2.05 2dasA18 GLN 8 HG2 -0.00 0.13 -0.29 -0.04 2.40 2.19 2dasA18 GLN 8 HG3 0.00 -0.12 -0.27 -0.04 2.39 1.96 2dasA18 GLN 8 HE21 0.00 0.02 -0.15 -0.04 6.97 6.80 2dasA18 GLN 8 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 2dasA18 PRO 9 HA -0.00 -0.03 0.44 -0.51 4.44 4.34 2dasA18 PRO 9 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2dasA18 PRO 9 HB3 -0.01 -0.02 0.04 -0.04 2.02 2.00 2dasA18 PRO 9 HG2 -0.01 0.04 0.12 -0.04 2.03 2.15 2dasA18 PRO 9 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2dasA18 PRO 9 HD2 -0.00 0.19 0.18 -0.04 3.68 4.00 2dasA18 PRO 9 HD3 -0.00 0.07 -0.37 -0.04 3.65 3.31 2dasA18 THR 10 H -0.01 0.17 0.20 -0.55 8.28 8.10 2dasA18 THR 10 HA -0.01 0.11 0.72 -0.75 4.39 4.47 2dasA18 THR 10 HB -0.01 -0.02 -0.02 -0.04 4.32 4.23 2dasA18 THR 10 HG23 -0.00 -0.01 -0.44 -0.04 1.22 0.73 2dasA18 ALA 11 H -0.01 0.28 0.13 -0.55 8.40 8.26 2dasA18 ALA 11 HA -0.01 0.11 0.61 -0.75 4.34 4.30 2dasA18 ALA 11 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.30 2dasA18 GLN 12 H -0.01 0.21 0.06 -0.55 8.47 8.18 2dasA18 GLN 12 HA -0.01 0.19 0.98 -0.75 4.36 4.77 2dasA18 GLN 12 HB2 -0.01 -0.02 -0.06 -0.04 2.15 2.01 2dasA18 GLN 12 HB3 -0.01 0.00 0.17 -0.04 2.02 2.14 2dasA18 GLN 12 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 2dasA18 GLN 12 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.31 2dasA18 GLN 12 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 2dasA18 GLN 12 HE22 -0.01 -0.03 -0.18 -0.04 7.69 7.43 2dasA18 GLN 13 H -0.01 0.33 0.12 -0.55 8.47 8.35 2dasA18 GLN 13 HA -0.01 0.10 0.54 -0.75 4.36 4.23 2dasA18 GLN 13 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 2dasA18 GLN 13 HB3 -0.02 0.06 -0.29 -0.04 2.02 1.73 2dasA18 GLN 13 HG2 -0.02 0.02 -0.41 -0.04 2.40 1.96 2dasA18 GLN 13 HG3 -0.03 0.02 -0.16 -0.04 2.39 2.18 2dasA18 GLN 13 HE21 -0.04 0.03 -0.14 -0.04 6.97 6.78 2dasA18 GLN 13 HE22 -0.03 -0.00 -0.14 -0.04 7.69 7.47 2dasA18 GLN 14 H -0.01 0.24 0.18 -0.55 8.47 8.34 2dasA18 GLN 14 HA -0.01 0.19 0.78 -0.75 4.36 4.56 2dasA18 GLN 14 HB2 -0.01 -0.02 -0.01 -0.04 2.15 2.07 2dasA18 GLN 14 HB3 -0.01 0.00 0.03 -0.04 2.02 2.01 2dasA18 GLN 14 HG2 -0.01 0.24 -0.17 -0.04 2.40 2.42 2dasA18 GLN 14 HG3 -0.01 -0.06 -0.31 -0.04 2.39 1.97 2dasA18 GLN 14 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.83 2dasA18 GLN 14 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 2dasA18 LEU 15 H -0.01 0.28 0.14 -0.55 8.37 8.24 2dasA18 LEU 15 HA -0.01 0.02 0.42 -0.75 4.35 4.03 2dasA18 LEU 15 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.68 2dasA18 LEU 15 HB3 -0.01 0.16 -0.23 -0.04 1.64 1.52 2dasA18 LEU 15 HG -0.01 0.27 -0.40 -0.04 1.64 1.46 2dasA18 LEU 15 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2dasA18 LEU 15 HD23 -0.01 -0.07 -0.26 -0.04 0.89 0.50 2dasA18 THR 16 H -0.00 0.09 0.12 -0.55 8.28 7.94 2dasA18 THR 16 HA -0.00 -0.03 0.39 -0.75 4.39 4.00 2dasA18 THR 16 HB -0.00 -0.03 0.15 -0.04 4.32 4.39 2dasA18 THR 16 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 2dasA18 LYS 17 H -0.00 0.01 0.17 -0.55 8.42 8.04 2dasA18 LYS 17 HA -0.01 0.08 0.35 -0.75 4.32 3.98 2dasA18 LYS 17 HB2 -0.01 0.09 0.01 -0.04 1.87 1.93 2dasA18 LYS 17 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.85 2dasA18 LYS 17 HG2 -0.00 -0.13 0.00 -0.04 1.46 1.29 2dasA18 LYS 17 HG3 -0.00 0.04 -0.26 -0.04 1.46 1.20 2dasA18 LYS 17 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2dasA18 LYS 17 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 2dasA18 LYS 17 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2dasA18 LYS 17 HE3 -0.00 -0.01 0.06 -0.04 2.99 3.00 2dasA18 PRO 18 HA -0.01 0.06 0.44 -0.51 4.44 4.42 2dasA18 PRO 18 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 2dasA18 PRO 18 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2dasA18 PRO 18 HG2 -0.01 0.02 0.12 -0.04 2.03 2.13 2dasA18 PRO 18 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2dasA18 PRO 18 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 2dasA18 PRO 18 HD3 -0.01 0.14 0.14 -0.04 3.65 3.88 2dasA18 ALA 19 H -0.01 0.20 0.23 -0.55 8.40 8.28 2dasA18 ALA 19 HA -0.00 0.12 0.59 -0.75 4.34 4.29 2dasA18 ALA 19 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2dasA18 LYS 20 H -0.01 0.15 0.14 -0.55 8.42 8.14 2dasA18 LYS 20 HA -0.00 0.20 0.77 -0.75 4.32 4.53 2dasA18 LYS 20 HB2 -0.00 -0.01 -0.19 -0.04 1.87 1.62 2dasA18 LYS 20 HB3 -0.00 -0.02 -0.08 -0.04 1.79 1.65 2dasA18 LYS 20 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.33 2dasA18 LYS 20 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 2dasA18 LYS 20 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 2dasA18 LYS 20 HD3 -0.00 0.15 0.12 -0.04 1.68 1.91 2dasA18 LYS 20 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.82 2dasA18 LYS 20 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.89 2dasA18 ILE 21 H -0.01 0.27 0.11 -0.55 8.25 8.08 2dasA18 ILE 21 HA -0.02 0.16 0.84 -0.75 4.18 4.41 2dasA18 ILE 21 HB -0.01 0.02 -0.06 -0.04 1.89 1.79 2dasA18 ILE 21 HG12 -0.02 0.08 -0.19 -0.04 1.49 1.33 2dasA18 ILE 21 HG13 -0.01 -0.11 -0.69 -0.04 1.21 0.36 2dasA18 ILE 21 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2dasA18 ILE 21 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 2dasA18 THR 22 H -0.03 0.27 0.10 -0.55 8.28 8.07 2dasA18 THR 22 HA -0.00 0.22 0.84 -0.75 4.39 4.69 2dasA18 THR 22 HB 0.00 -0.08 -0.27 -0.04 4.32 3.94 2dasA18 THR 22 HG23 0.00 0.03 -0.57 -0.04 1.22 0.63 2dasA18 CYS 23 H 0.02 0.35 0.20 -0.55 8.50 8.52 2dasA18 CYS 23 HA -0.02 0.13 0.29 -0.75 4.58 4.23 2dasA18 CYS 23 HB2 0.08 0.14 0.18 -0.04 2.97 3.33 2dasA18 CYS 23 HB3 0.07 -0.21 0.26 -0.04 2.97 3.05 2dasA18 ALA 24 H -0.25 0.57 0.31 -0.55 8.40 8.48 2dasA18 ALA 24 HA -0.07 0.17 0.54 -0.75 4.34 4.23 2dasA18 ALA 24 HB3 -0.60 0.10 0.22 -0.04 1.41 1.09 2dasA18 ASN 25 H 0.15 -0.27 -0.81 -0.55 8.53 7.05 2dasA18 ASN 25 HA 0.34 0.35 0.89 -0.75 4.76 5.59 2dasA18 ASN 25 HB2 0.44 0.01 -0.16 -0.04 2.88 3.13 2dasA18 ASN 25 HB3 0.19 -0.21 0.08 -0.04 2.79 2.81 2dasA18 ASN 25 HD21 0.08 -0.06 -0.24 -0.04 7.03 6.77 2dasA18 ASN 25 HD22 0.05 0.08 -0.10 -0.04 7.74 7.73 2dasA18 CYS 26 H 0.12 -0.12 0.10 -0.55 8.50 8.06 2dasA18 CYS 26 HA 0.06 0.28 0.68 -0.75 4.58 4.85 2dasA18 CYS 26 HB2 0.04 0.11 0.04 -0.04 2.97 3.12 2dasA18 CYS 26 HB3 0.05 0.02 0.04 -0.04 2.97 3.04 2dasA18 LYS 27 H 0.06 -0.13 -0.11 -0.55 8.42 7.70 2dasA18 LYS 27 HA 0.02 0.24 0.26 -0.75 4.32 4.10 2dasA18 LYS 27 HB2 0.03 0.24 -0.21 -0.04 1.87 1.89 2dasA18 LYS 27 HB3 0.02 -0.03 0.17 -0.04 1.79 1.90 2dasA18 LYS 27 HG2 0.04 -0.03 -0.30 -0.04 1.46 1.13 2dasA18 LYS 27 HG3 0.03 0.01 -0.15 -0.04 1.46 1.31 2dasA18 LYS 27 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2dasA18 LYS 27 HD3 0.01 0.07 -0.08 -0.04 1.68 1.64 2dasA18 LYS 27 HE2 0.03 0.02 -0.09 -0.04 2.99 2.90 2dasA18 LYS 27 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 2dasA18 LYS 28 H 0.04 -0.18 0.00 -0.55 8.42 7.73 2dasA18 LYS 28 HA 0.02 0.33 0.77 -0.75 4.32 4.68 2dasA18 LYS 28 HB2 0.04 -0.22 0.04 -0.04 1.87 1.69 2dasA18 LYS 28 HB3 0.03 0.09 -0.12 -0.04 1.79 1.75 2dasA18 LYS 28 HG2 0.02 0.10 -0.01 -0.04 1.46 1.53 2dasA18 LYS 28 HG3 0.03 0.06 -0.20 -0.04 1.46 1.31 2dasA18 LYS 28 HD2 0.03 -0.14 -0.03 -0.04 1.69 1.51 2dasA18 LYS 28 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 2dasA18 LYS 28 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 2dasA18 LYS 28 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2dasA18 PRO 29 HA 0.01 0.15 0.50 -0.51 4.44 4.59 2dasA18 PRO 29 HB2 0.01 0.04 0.12 -0.04 2.28 2.40 2dasA18 PRO 29 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2dasA18 PRO 29 HG2 0.01 -0.00 0.15 -0.04 2.03 2.15 2dasA18 PRO 29 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 2dasA18 PRO 29 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 2dasA18 PRO 29 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 2dasA18 LEU 30 H 0.01 0.35 0.40 -0.55 8.37 8.58 2dasA18 LEU 30 HA 0.02 0.01 0.46 -0.75 4.35 4.09 2dasA18 LEU 30 HB2 0.00 0.04 -0.14 -0.04 1.64 1.50 2dasA18 LEU 30 HB3 0.02 0.04 -0.09 -0.04 1.64 1.56 2dasA18 LEU 30 HG 0.02 0.14 0.06 -0.04 1.64 1.81 2dasA18 LEU 30 HD13 0.01 -0.01 -0.37 -0.04 0.93 0.52 2dasA18 LEU 30 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.78 2dasA18 GLN 31 H 0.01 0.10 0.16 -0.55 8.47 8.20 2dasA18 GLN 31 HA 0.00 0.26 0.94 -0.75 4.36 4.81 2dasA18 GLN 31 HB2 0.01 -0.03 0.14 -0.04 2.15 2.23 2dasA18 GLN 31 HB3 0.00 -0.11 0.07 -0.04 2.02 1.94 2dasA18 GLN 31 HG2 0.01 0.11 -0.12 -0.04 2.40 2.35 2dasA18 GLN 31 HG3 0.00 -0.00 0.01 -0.04 2.39 2.37 2dasA18 GLN 31 HE21 0.00 0.07 -0.34 -0.04 6.97 6.66 2dasA18 GLN 31 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 2dasA18 LYS 32 H -0.00 0.20 0.13 -0.55 8.42 8.19 2dasA18 LYS 32 HA -0.01 0.10 0.29 -0.75 4.32 3.95 2dasA18 LYS 32 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 2dasA18 LYS 32 HB3 -0.00 0.02 0.13 -0.04 1.79 1.89 2dasA18 LYS 32 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.28 2dasA18 LYS 32 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.40 2dasA18 LYS 32 HD2 -0.00 0.06 0.04 -0.04 1.69 1.75 2dasA18 LYS 32 HD3 -0.00 -0.09 0.13 -0.04 1.68 1.68 2dasA18 LYS 32 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 2dasA18 LYS 32 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 2dasA18 GLY 33 H -0.00 -0.12 -0.55 -0.55 8.43 7.22 2dasA18 GLY 33 HA2 -0.00 0.09 0.49 -0.51 4.01 4.08 2dasA18 GLY 33 HA3 0.00 -0.07 0.25 -0.51 4.01 3.68 2dasA18 GLN 34 H 0.00 -0.04 -0.06 -0.55 8.47 7.83 2dasA18 GLN 34 HA 0.01 0.02 0.41 -0.75 4.36 4.05 2dasA18 GLN 34 HB2 0.01 -0.03 0.11 -0.04 2.15 2.21 2dasA18 GLN 34 HB3 0.03 0.01 0.16 -0.04 2.02 2.18 2dasA18 GLN 34 HG2 0.01 -0.07 0.11 -0.04 2.40 2.41 2dasA18 GLN 34 HG3 0.02 -0.01 0.09 -0.04 2.39 2.45 2dasA18 GLN 34 HE21 0.01 -0.08 -0.15 -0.04 6.97 6.71 2dasA18 GLN 34 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2dasA18 THR 35 H 0.02 0.07 0.20 -0.55 8.28 8.03 2dasA18 THR 35 HA -0.04 0.24 0.94 -0.75 4.39 4.77 2dasA18 THR 35 HB -0.02 -0.07 0.12 -0.04 4.32 4.31 2dasA18 THR 35 HG23 -0.22 -0.01 -0.11 -0.04 1.22 0.84 2dasA18 ALA 36 H -0.06 0.21 0.15 -0.55 8.40 8.16 2dasA18 ALA 36 HA 0.11 0.28 1.11 -0.75 4.34 5.09 2dasA18 ALA 36 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 2dasA18 TYR 37 H 0.35 0.31 0.01 -0.55 8.29 8.42 2dasA18 TYR 37 HA 0.06 0.18 0.69 -0.75 4.56 4.74 2dasA18 TYR 37 HB2 0.15 -0.11 -0.15 -0.04 3.06 2.91 2dasA18 TYR 37 HB3 0.09 0.05 -0.11 -0.04 2.98 2.97 2dasA18 TYR 37 HD2 0.04 0.08 -0.28 -0.04 7.15 6.94 2dasA18 TYR 37 HE2 0.02 0.07 -0.02 -0.04 6.85 6.87 2dasA18 GLN 38 H 0.15 0.25 0.14 -0.55 8.47 8.46 2dasA18 GLN 38 HA 0.16 0.17 0.63 -0.75 4.36 4.57 2dasA18 GLN 38 HB2 0.02 0.06 -0.28 -0.04 2.15 1.91 2dasA18 GLN 38 HB3 0.02 -0.03 -0.12 -0.04 2.02 1.85 2dasA18 GLN 38 HG2 0.02 0.01 -0.38 -0.04 2.40 2.01 2dasA18 GLN 38 HG3 -0.02 0.16 -0.15 -0.04 2.39 2.34 2dasA18 GLN 38 HE21 -0.03 -0.00 -0.10 -0.04 6.97 6.79 2dasA18 GLN 38 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.55 2dasA18 ARG 39 H 0.10 0.23 0.02 -0.55 8.46 8.25 2dasA18 ARG 39 HA 0.08 0.08 0.71 -0.75 4.34 4.45 2dasA18 ARG 39 HB2 0.07 -0.01 0.04 -0.04 1.90 1.96 2dasA18 ARG 39 HB3 0.06 0.10 -0.06 -0.04 1.80 1.86 2dasA18 ARG 39 HG2 0.11 -0.02 -0.13 -0.04 1.67 1.58 2dasA18 ARG 39 HG3 0.22 -0.03 -0.06 -0.04 1.67 1.75 2dasA18 ARG 39 HD2 0.08 0.02 -0.03 -0.04 3.22 3.24 2dasA18 ARG 39 HD3 0.10 0.06 -0.04 -0.04 3.22 3.30 2dasA18 LYS 40 H 0.04 0.14 0.12 -0.55 8.42 8.16 2dasA18 LYS 40 HA 0.01 -0.05 0.30 -0.75 4.32 3.83 2dasA18 LYS 40 HB2 0.02 0.01 0.15 -0.04 1.87 2.00 2dasA18 LYS 40 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 2dasA18 LYS 40 HG2 0.02 0.03 0.10 -0.04 1.46 1.57 2dasA18 LYS 40 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 2dasA18 LYS 40 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2dasA18 LYS 40 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2dasA18 LYS 40 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.81 2dasA18 LYS 40 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2dasA18 GLY 41 H -0.00 0.01 0.20 -0.55 8.43 8.09 2dasA18 GLY 41 HA2 -0.01 0.03 0.41 -0.51 4.01 3.93 2dasA18 GLY 41 HA3 -0.00 0.10 0.69 -0.51 4.01 4.29 2dasA18 SER 42 H -0.02 0.04 0.16 -0.55 8.46 8.09 2dasA18 SER 42 HA -0.07 0.16 0.81 -0.75 4.49 4.63 2dasA18 SER 42 HB2 -0.07 -0.16 0.17 -0.04 3.95 3.85 2dasA18 SER 42 HB3 -0.00 0.18 -0.17 -0.04 3.93 3.89 2dasA18 ALA 43 H -0.25 0.02 0.19 -0.55 8.40 7.81 2dasA18 ALA 43 HA -0.11 0.23 0.91 -0.75 4.34 4.62 2dasA18 ALA 43 HB3 -0.19 0.01 0.01 -0.04 1.41 1.19 2dasA18 HIS 44 H -0.49 -0.06 0.18 -0.55 8.41 7.49 2dasA18 HIS 44 HA -0.25 0.05 0.49 -0.75 4.63 4.16 2dasA18 HIS 44 HB2 -0.41 -0.01 0.10 -0.04 3.26 2.90 2dasA18 HIS 44 HB3 -0.63 0.06 0.11 -0.04 3.20 2.69 2dasA18 HIS 44 HD2 -0.11 0.03 -0.01 -0.04 6.97 6.84 2dasA18 HIS 44 HE1 0.08 0.03 0.03 -0.04 7.75 7.84 2dasA18 LEU 45 H -0.30 0.10 0.24 -0.55 8.37 7.87 2dasA18 LEU 45 HA -0.24 0.32 0.91 -0.75 4.35 4.60 2dasA18 LEU 45 HB2 -0.14 -0.02 0.04 -0.04 1.64 1.49 2dasA18 LEU 45 HB3 -0.09 -0.04 0.01 -0.04 1.64 1.48 2dasA18 LEU 45 HG -0.09 0.15 -0.21 -0.04 1.64 1.44 2dasA18 LEU 45 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 2dasA18 LEU 45 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.67 2dasA18 PHE 46 H 0.03 0.48 0.25 -0.55 8.34 8.55 2dasA18 PHE 46 HA 0.00 -0.10 0.83 -0.75 4.62 4.59 2dasA18 PHE 46 HB2 0.09 0.08 -0.03 -0.04 3.15 3.25 2dasA18 PHE 46 HB3 0.02 -0.16 0.11 -0.04 3.06 3.00 2dasA18 PHE 46 HD2 -0.01 -0.12 -0.18 -0.04 7.28 6.93 2dasA18 PHE 46 HE2 -0.19 0.06 -0.22 -0.04 7.38 6.99 2dasA18 PHE 46 HZ -0.75 0.07 -0.11 -0.04 7.32 6.48 2dasA18 CYS 47 H 0.22 0.00 0.24 -0.55 8.50 8.41 2dasA18 CYS 47 HA 0.13 0.27 0.72 -0.75 4.58 4.94 2dasA18 CYS 47 HB2 0.08 0.12 0.08 -0.04 2.97 3.21 2dasA18 CYS 47 HB3 0.09 -0.07 0.14 -0.04 2.97 3.09 2dasA18 SER 48 H 0.11 -0.04 0.17 -0.55 8.46 8.15 2dasA18 SER 48 HA 0.18 0.35 0.72 -0.75 4.49 4.99 2dasA18 SER 48 HB2 0.00 -0.06 0.02 -0.04 3.95 3.87 2dasA18 SER 48 HB3 -0.07 -0.13 0.17 -0.04 3.93 3.86 2dasA18 THR 49 H -0.48 0.27 0.14 -0.55 8.28 7.67 2dasA18 THR 49 HA -0.61 0.12 0.44 -0.75 4.39 3.58 2dasA18 THR 49 HB -0.25 0.08 -0.01 -0.04 4.32 4.10 2dasA18 THR 49 HG23 -0.73 0.03 0.00 -0.04 1.22 0.49 2dasA18 THR 50 H -0.16 0.08 -0.10 -0.55 8.28 7.55 2dasA18 THR 50 HA -0.10 0.14 0.32 -0.75 4.39 4.00 2dasA18 THR 50 HB -0.06 0.05 0.08 -0.04 4.32 4.35 2dasA18 THR 50 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.06 2dasA18 CYS 51 H -0.12 0.01 -0.53 -0.55 8.50 7.31 2dasA18 CYS 51 HA -0.07 0.19 0.59 -0.75 4.58 4.54 2dasA18 CYS 51 HB2 0.01 -0.08 0.16 -0.04 2.97 3.02 2dasA18 CYS 51 HB3 0.10 0.03 -0.02 -0.04 2.97 3.04 2dasA18 LEU 52 H -0.38 0.32 0.03 -0.55 8.37 7.80 2dasA18 LEU 52 HA -2.24 0.02 0.22 -0.75 4.35 1.60 2dasA18 LEU 52 HB2 -0.25 -0.05 -0.01 -0.04 1.64 1.28 2dasA18 LEU 52 HB3 -0.34 0.02 0.13 -0.04 1.64 1.41 2dasA18 LEU 52 HG -0.19 0.11 -0.39 -0.04 1.64 1.13 2dasA18 LEU 52 HD13 0.13 -0.01 -0.24 -0.04 0.93 0.77 2dasA18 LEU 52 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.69 2dasA18 SER 53 H -0.26 0.35 -0.45 -0.55 8.46 7.55 2dasA18 SER 53 HA -0.10 0.14 0.49 -0.75 4.49 4.27 2dasA18 SER 53 HB2 -0.10 -0.06 0.01 -0.04 3.95 3.76 2dasA18 SER 53 HB3 -0.11 -0.01 0.02 -0.04 3.93 3.79 2dasA18 SER 54 H -0.12 0.18 -0.14 -0.55 8.46 7.84 2dasA18 SER 54 HA -0.04 -0.02 0.28 -0.75 4.49 3.95 2dasA18 SER 54 HB2 -0.05 0.22 0.26 -0.04 3.95 4.34 2dasA18 SER 54 HB3 -0.02 -0.11 0.19 -0.04 3.93 3.94 2dasA18 PHE 55 H -0.00 0.63 -0.32 -0.55 8.34 8.10 2dasA18 PHE 55 HA 0.01 -0.04 0.32 -0.75 4.62 4.16 2dasA18 PHE 55 HB2 -0.00 -0.12 -0.07 -0.04 3.15 2.91 2dasA18 PHE 55 HB3 -0.04 0.12 -0.04 -0.04 3.06 3.07 2dasA18 PHE 55 HD2 0.19 0.00 -0.09 -0.04 7.28 7.34 2dasA18 PHE 55 HE2 0.04 0.04 0.05 -0.04 7.38 7.48 2dasA18 PHE 55 HZ -0.17 -0.05 0.02 -0.04 7.32 7.08 2dasA18 SER 56 H 0.10 0.33 -0.35 -0.55 8.46 7.99 2dasA18 SER 56 HA -0.00 0.09 0.92 -0.75 4.49 4.74 2dasA18 SER 56 HB2 0.13 -0.00 0.18 -0.04 3.95 4.21 2dasA18 SER 56 HB3 0.07 0.04 0.15 -0.04 3.93 4.15 2dasA18 SER 57 H -0.04 0.08 -0.01 -0.55 8.46 7.94 2dasA18 SER 57 HA -0.02 0.16 0.97 -0.75 4.49 4.86 2dasA18 SER 57 HB2 -0.03 0.06 -0.13 -0.04 3.95 3.81 2dasA18 SER 57 HB3 -0.03 -0.06 0.10 -0.04 3.93 3.90 2dasA18 GLY 58 H -0.04 0.03 0.12 -0.55 8.43 8.00 2dasA18 GLY 58 HA2 -0.02 0.07 0.42 -0.51 4.01 3.96 2dasA18 GLY 58 HA3 -0.03 0.02 0.37 -0.51 4.01 3.86 2dasA18 PRO 59 HA -0.01 0.07 0.41 -0.51 4.44 4.41 2dasA18 PRO 59 HB2 -0.01 0.02 0.18 -0.04 2.28 2.43 2dasA18 PRO 59 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 2dasA18 PRO 59 HG2 -0.02 0.04 0.15 -0.04 2.03 2.16 2dasA18 PRO 59 HG3 -0.02 0.02 0.12 -0.04 2.03 2.11 2dasA18 PRO 59 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 2dasA18 PRO 59 HD3 -0.02 0.11 0.18 -0.04 3.65 3.88 2dasA18 SER 60 H -0.00 0.47 0.18 -0.55 8.46 8.56 2dasA18 SER 60 HA 0.00 -0.02 0.44 -0.75 4.49 4.16 2dasA18 SER 60 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.81 2dasA18 SER 60 HB3 -0.02 0.17 -0.02 -0.04 3.93 4.02 2dasA18 SER 61 H 0.02 0.20 0.13 -0.55 8.46 8.27 2dasA18 SER 61 HA 0.04 0.21 0.86 -0.75 4.49 4.85 2dasA18 SER 61 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 2dasA18 SER 61 HB3 0.02 0.02 -0.15 -0.04 3.93 3.78 2dasA18 GLY 62 H 0.06 0.27 0.05 -0.55 8.43 8.26 2dasA18 GLY 62 HA2 0.04 0.06 0.17 -0.51 4.01 3.77 2dasA18 GLY 62 HA3 0.05 0.23 0.67 -0.51 4.01 4.45