============================================================================= 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 3.503 -13.018 -10.347 -99.200 -91.000 HIS 44 0.900 -6.696 -3.478 -3.865 -99.200 -91.000 PHE 46 1.000 -2.617 -9.424 -5.161 -99.200 -91.000 PHE 55 1.000 -7.060 -9.370 -1.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA8 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 2dasA8 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 2dasA8 SER 2 H 0.00 0.21 0.15 -0.55 8.46 8.28 2dasA8 SER 2 HA 0.00 0.08 0.51 -0.75 4.49 4.32 2dasA8 SER 2 HB2 0.00 -0.07 -0.14 -0.04 3.95 3.70 2dasA8 SER 2 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2dasA8 SER 3 H 0.00 0.23 0.20 -0.55 8.46 8.35 2dasA8 SER 3 HA 0.00 0.15 0.76 -0.75 4.49 4.64 2dasA8 SER 3 HB2 0.00 0.01 0.00 -0.04 3.95 3.92 2dasA8 SER 3 HB3 0.00 -0.02 0.17 -0.04 3.93 4.04 2dasA8 GLY 4 H 0.00 0.14 0.15 -0.55 8.43 8.17 2dasA8 GLY 4 HA2 0.00 0.21 0.86 -0.51 4.01 4.57 2dasA8 GLY 4 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 2dasA8 SER 5 H 0.00 0.28 0.23 -0.55 8.46 8.42 2dasA8 SER 5 HA 0.00 0.10 0.50 -0.75 4.49 4.33 2dasA8 SER 5 HB2 0.00 0.13 -0.26 -0.04 3.95 3.78 2dasA8 SER 5 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.79 2dasA8 SER 6 H 0.00 0.30 0.22 -0.55 8.46 8.43 2dasA8 SER 6 HA 0.00 0.08 0.50 -0.75 4.49 4.32 2dasA8 SER 6 HB2 0.00 0.01 0.16 -0.04 3.95 4.07 2dasA8 SER 6 HB3 0.00 0.13 -0.15 -0.04 3.93 3.87 2dasA8 GLY 7 H 0.00 0.19 0.19 -0.55 8.43 8.27 2dasA8 GLY 7 HA2 0.00 0.20 0.99 -0.51 4.01 4.69 2dasA8 GLY 7 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2dasA8 GLN 8 H 0.00 0.24 0.17 -0.55 8.47 8.34 2dasA8 GLN 8 HA 0.00 0.16 0.73 -0.75 4.36 4.50 2dasA8 GLN 8 HB2 0.00 0.06 0.06 -0.04 2.15 2.23 2dasA8 GLN 8 HB3 0.00 0.00 -0.24 -0.04 2.02 1.74 2dasA8 GLN 8 HG2 0.00 0.01 -0.24 -0.04 2.40 2.13 2dasA8 GLN 8 HG3 0.00 0.01 -0.10 -0.04 2.39 2.26 2dasA8 GLN 8 HE21 0.00 0.03 -0.18 -0.04 6.97 6.78 2dasA8 GLN 8 HE22 0.00 0.04 -0.12 -0.04 7.69 7.57 2dasA8 PRO 9 HA 0.00 0.04 0.48 -0.51 4.44 4.45 2dasA8 PRO 9 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 2dasA8 PRO 9 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2dasA8 PRO 9 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2dasA8 PRO 9 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2dasA8 PRO 9 HD2 0.00 0.10 0.24 -0.04 3.68 3.98 2dasA8 PRO 9 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2dasA8 THR 10 H 0.00 0.17 0.24 -0.55 8.28 8.15 2dasA8 THR 10 HA 0.00 0.14 0.95 -0.75 4.39 4.73 2dasA8 THR 10 HB 0.00 0.00 0.08 -0.04 4.32 4.36 2dasA8 THR 10 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 2dasA8 ALA 11 H 0.00 0.07 0.14 -0.55 8.40 8.07 2dasA8 ALA 11 HA -0.00 0.05 0.35 -0.75 4.34 3.99 2dasA8 ALA 11 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2dasA8 GLN 12 H -0.00 0.20 0.20 -0.55 8.47 8.32 2dasA8 GLN 12 HA 0.00 0.06 0.50 -0.75 4.36 4.17 2dasA8 GLN 12 HB2 0.00 0.24 -0.16 -0.04 2.15 2.20 2dasA8 GLN 12 HB3 -0.00 -0.05 -0.06 -0.04 2.02 1.87 2dasA8 GLN 12 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.31 2dasA8 GLN 12 HG3 -0.00 0.03 -0.13 -0.04 2.39 2.24 2dasA8 GLN 12 HE21 0.00 0.14 0.08 -0.04 6.97 7.14 2dasA8 GLN 12 HE22 0.00 -0.02 0.07 -0.04 7.69 7.70 2dasA8 GLN 13 H -0.00 0.24 0.17 -0.55 8.47 8.33 2dasA8 GLN 13 HA -0.00 0.18 0.98 -0.75 4.36 4.77 2dasA8 GLN 13 HB2 -0.00 0.01 -0.06 -0.04 2.15 2.06 2dasA8 GLN 13 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2dasA8 GLN 13 HG2 -0.00 -0.19 0.06 -0.04 2.40 2.23 2dasA8 GLN 13 HG3 -0.00 0.05 0.06 -0.04 2.39 2.46 2dasA8 GLN 13 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2dasA8 GLN 13 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 2dasA8 GLN 14 H -0.00 0.18 0.07 -0.55 8.47 8.17 2dasA8 GLN 14 HA -0.00 0.24 0.83 -0.75 4.36 4.68 2dasA8 GLN 14 HB2 -0.00 0.01 0.17 -0.04 2.15 2.29 2dasA8 GLN 14 HB3 -0.00 0.04 -0.10 -0.04 2.02 1.92 2dasA8 GLN 14 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 2dasA8 GLN 14 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 2dasA8 GLN 14 HE21 -0.00 0.10 -0.05 -0.04 6.97 6.97 2dasA8 GLN 14 HE22 -0.00 0.02 -0.12 -0.04 7.69 7.55 2dasA8 LEU 15 H -0.00 0.15 -0.17 -0.55 8.37 7.81 2dasA8 LEU 15 HA -0.00 0.13 0.93 -0.75 4.35 4.66 2dasA8 LEU 15 HB2 -0.00 -0.09 0.03 -0.04 1.64 1.55 2dasA8 LEU 15 HB3 -0.00 0.04 0.13 -0.04 1.64 1.77 2dasA8 LEU 15 HG -0.00 -0.01 -0.04 -0.04 1.64 1.54 2dasA8 LEU 15 HD13 -0.00 -0.04 -0.26 -0.04 0.93 0.59 2dasA8 LEU 15 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2dasA8 THR 16 H -0.00 0.12 0.11 -0.55 8.28 7.97 2dasA8 THR 16 HA -0.00 0.19 0.78 -0.75 4.39 4.60 2dasA8 THR 16 HB -0.00 -0.00 -0.03 -0.04 4.32 4.25 2dasA8 THR 16 HG23 -0.00 -0.03 0.04 -0.04 1.22 1.18 2dasA8 LYS 17 H -0.00 -0.07 0.09 -0.55 8.42 7.89 2dasA8 LYS 17 HA -0.00 0.08 0.35 -0.75 4.32 4.00 2dasA8 LYS 17 HB2 -0.00 -0.08 0.06 -0.04 1.87 1.80 2dasA8 LYS 17 HB3 -0.00 0.15 -0.02 -0.04 1.79 1.88 2dasA8 LYS 17 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 2dasA8 LYS 17 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.43 2dasA8 LYS 17 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 2dasA8 LYS 17 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 2dasA8 LYS 17 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2dasA8 LYS 17 HE3 -0.00 0.10 0.04 -0.04 2.99 3.09 2dasA8 PRO 18 HA -0.00 0.01 0.44 -0.51 4.44 4.39 2dasA8 PRO 18 HB2 -0.01 0.11 -0.01 -0.04 2.28 2.33 2dasA8 PRO 18 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2dasA8 PRO 18 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 2dasA8 PRO 18 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2dasA8 PRO 18 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 2dasA8 PRO 18 HD3 -0.00 0.14 0.18 -0.04 3.65 3.93 2dasA8 ALA 19 H -0.00 0.07 0.19 -0.55 8.40 8.11 2dasA8 ALA 19 HA -0.00 0.18 0.78 -0.75 4.34 4.54 2dasA8 ALA 19 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 2dasA8 LYS 20 H -0.01 -0.04 0.09 -0.55 8.42 7.92 2dasA8 LYS 20 HA -0.01 0.21 0.71 -0.75 4.32 4.47 2dasA8 LYS 20 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 2dasA8 LYS 20 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.76 2dasA8 LYS 20 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 2dasA8 LYS 20 HG3 -0.01 0.02 -0.29 -0.04 1.46 1.14 2dasA8 LYS 20 HD2 -0.00 0.01 -0.12 -0.04 1.69 1.54 2dasA8 LYS 20 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.58 2dasA8 LYS 20 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2dasA8 LYS 20 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 2dasA8 ILE 21 H -0.01 0.19 0.12 -0.55 8.25 7.99 2dasA8 ILE 21 HA -0.02 0.20 0.87 -0.75 4.18 4.48 2dasA8 ILE 21 HB -0.02 0.03 0.04 -0.04 1.89 1.91 2dasA8 ILE 21 HG12 -0.02 0.05 -0.13 -0.04 1.49 1.35 2dasA8 ILE 21 HG13 -0.01 -0.04 -0.26 -0.04 1.21 0.85 2dasA8 ILE 21 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2dasA8 ILE 21 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.77 2dasA8 THR 22 H -0.04 0.25 0.08 -0.55 8.28 8.02 2dasA8 THR 22 HA -0.01 0.30 0.92 -0.75 4.39 4.85 2dasA8 THR 22 HB -0.01 -0.10 -0.32 -0.04 4.32 3.84 2dasA8 THR 22 HG23 -0.01 0.03 -0.46 -0.04 1.22 0.75 2dasA8 CYS 23 H -0.01 0.45 0.21 -0.55 8.50 8.60 2dasA8 CYS 23 HA -0.08 0.12 0.28 -0.75 4.58 4.14 2dasA8 CYS 23 HB2 0.04 0.15 0.21 -0.04 2.97 3.34 2dasA8 CYS 23 HB3 0.03 -0.23 0.26 -0.04 2.97 2.99 2dasA8 ALA 24 H -0.43 0.52 0.32 -0.55 8.40 8.26 2dasA8 ALA 24 HA -0.19 0.19 0.57 -0.75 4.34 4.16 2dasA8 ALA 24 HB3 -0.74 0.09 0.16 -0.04 1.41 0.87 2dasA8 ASN 25 H 0.07 -0.26 -0.85 -0.55 8.53 6.94 2dasA8 ASN 25 HA 0.34 0.34 0.86 -0.75 4.76 5.54 2dasA8 ASN 25 HB2 0.50 0.00 -0.20 -0.04 2.88 3.14 2dasA8 ASN 25 HB3 0.21 -0.21 0.07 -0.04 2.79 2.82 2dasA8 ASN 25 HD21 0.09 -0.08 -0.19 -0.04 7.03 6.81 2dasA8 ASN 25 HD22 0.07 0.07 -0.10 -0.04 7.74 7.75 2dasA8 CYS 26 H 0.10 -0.13 0.09 -0.55 8.50 8.01 2dasA8 CYS 26 HA 0.05 0.30 0.72 -0.75 4.58 4.90 2dasA8 CYS 26 HB2 0.03 0.10 0.04 -0.04 2.97 3.10 2dasA8 CYS 26 HB3 0.04 0.02 0.02 -0.04 2.97 3.01 2dasA8 LYS 27 H 0.03 -0.15 -0.12 -0.55 8.42 7.64 2dasA8 LYS 27 HA -0.00 0.25 0.20 -0.75 4.32 4.01 2dasA8 LYS 27 HB2 0.01 0.25 -0.12 -0.04 1.87 1.98 2dasA8 LYS 27 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 2dasA8 LYS 27 HG2 0.02 -0.04 -0.35 -0.04 1.46 1.06 2dasA8 LYS 27 HG3 0.01 0.01 -0.14 -0.04 1.46 1.30 2dasA8 LYS 27 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 2dasA8 LYS 27 HD3 -0.02 0.10 -0.08 -0.04 1.68 1.63 2dasA8 LYS 27 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2dasA8 LYS 27 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2dasA8 LYS 28 H 0.01 -0.16 0.05 -0.55 8.42 7.77 2dasA8 LYS 28 HA 0.01 0.35 0.85 -0.75 4.32 4.77 2dasA8 LYS 28 HB2 0.02 -0.21 0.03 -0.04 1.87 1.67 2dasA8 LYS 28 HB3 0.01 0.10 -0.08 -0.04 1.79 1.79 2dasA8 LYS 28 HG2 0.01 0.10 -0.02 -0.04 1.46 1.51 2dasA8 LYS 28 HG3 0.02 0.08 -0.30 -0.04 1.46 1.21 2dasA8 LYS 28 HD2 0.02 -0.15 -0.04 -0.04 1.69 1.48 2dasA8 LYS 28 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 2dasA8 LYS 28 HE2 0.02 0.03 -0.05 -0.04 2.99 2.94 2dasA8 LYS 28 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 2dasA8 PRO 29 HA 0.00 0.15 0.43 -0.51 4.44 4.50 2dasA8 PRO 29 HB2 0.00 0.00 0.03 -0.04 2.28 2.28 2dasA8 PRO 29 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2dasA8 PRO 29 HG2 0.01 -0.01 0.16 -0.04 2.03 2.15 2dasA8 PRO 29 HG3 0.00 0.07 0.09 -0.04 2.03 2.16 2dasA8 PRO 29 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2dasA8 PRO 29 HD3 0.01 0.24 0.19 -0.04 3.65 4.05 2dasA8 LEU 30 H 0.00 0.45 0.34 -0.55 8.37 8.62 2dasA8 LEU 30 HA 0.02 0.01 0.64 -0.75 4.35 4.26 2dasA8 LEU 30 HB2 0.01 0.05 0.06 -0.04 1.64 1.71 2dasA8 LEU 30 HB3 0.03 0.07 -0.09 -0.04 1.64 1.60 2dasA8 LEU 30 HG 0.01 0.12 0.07 -0.04 1.64 1.80 2dasA8 LEU 30 HD13 0.01 -0.01 -0.31 -0.04 0.93 0.57 2dasA8 LEU 30 HD23 0.04 -0.04 -0.11 -0.04 0.89 0.74 2dasA8 GLN 31 H 0.01 0.11 0.18 -0.55 8.47 8.23 2dasA8 GLN 31 HA 0.01 0.08 0.34 -0.75 4.36 4.03 2dasA8 GLN 31 HB2 0.01 0.10 0.17 -0.04 2.15 2.39 2dasA8 GLN 31 HB3 0.01 -0.21 0.05 -0.04 2.02 1.82 2dasA8 GLN 31 HG2 0.01 -0.19 0.18 -0.04 2.40 2.36 2dasA8 GLN 31 HG3 0.01 0.09 0.09 -0.04 2.39 2.53 2dasA8 GLN 31 HE21 0.00 -0.01 0.06 -0.04 6.97 6.99 2dasA8 GLN 31 HE22 0.01 0.05 0.04 -0.04 7.69 7.75 2dasA8 LYS 32 H 0.00 0.09 0.17 -0.55 8.42 8.13 2dasA8 LYS 32 HA 0.00 0.15 0.41 -0.75 4.32 4.13 2dasA8 LYS 32 HB2 0.00 -0.09 0.18 -0.04 1.87 1.92 2dasA8 LYS 32 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 2dasA8 LYS 32 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 2dasA8 LYS 32 HG3 -0.00 0.06 0.07 -0.04 1.46 1.54 2dasA8 LYS 32 HD2 -0.00 0.04 0.03 -0.04 1.69 1.71 2dasA8 LYS 32 HD3 0.00 -0.11 0.11 -0.04 1.68 1.64 2dasA8 LYS 32 HE2 0.00 -0.01 0.04 -0.04 2.99 2.97 2dasA8 LYS 32 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 2dasA8 GLY 33 H 0.01 -0.06 -0.10 -0.55 8.43 7.73 2dasA8 GLY 33 HA2 0.00 0.11 0.47 -0.51 4.01 4.09 2dasA8 GLY 33 HA3 0.01 -0.06 0.27 -0.51 4.01 3.71 2dasA8 GLN 34 H 0.01 -0.17 -0.30 -0.55 8.47 7.47 2dasA8 GLN 34 HA 0.02 -0.03 0.29 -0.75 4.36 3.89 2dasA8 GLN 34 HB2 0.02 0.19 -0.05 -0.04 2.15 2.27 2dasA8 GLN 34 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 2dasA8 GLN 34 HG2 0.02 -0.11 0.09 -0.04 2.40 2.36 2dasA8 GLN 34 HG3 0.03 -0.00 0.11 -0.04 2.39 2.48 2dasA8 GLN 34 HE21 0.02 -0.05 0.02 -0.04 6.97 6.91 2dasA8 GLN 34 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 2dasA8 THR 35 H 0.05 0.05 0.19 -0.55 8.28 8.03 2dasA8 THR 35 HA 0.01 0.26 0.95 -0.75 4.39 4.85 2dasA8 THR 35 HB 0.05 -0.07 0.09 -0.04 4.32 4.35 2dasA8 THR 35 HG23 -0.10 0.01 -0.05 -0.04 1.22 1.04 2dasA8 ALA 36 H 0.01 0.21 0.15 -0.55 8.40 8.24 2dasA8 ALA 36 HA 0.19 0.34 1.06 -0.75 4.34 5.17 2dasA8 ALA 36 HB3 0.05 -0.04 -0.01 -0.04 1.41 1.37 2dasA8 TYR 37 H 0.44 0.36 0.01 -0.55 8.29 8.54 2dasA8 TYR 37 HA 0.06 0.15 0.64 -0.75 4.56 4.65 2dasA8 TYR 37 HB2 0.11 -0.16 -0.18 -0.04 3.06 2.80 2dasA8 TYR 37 HB3 0.05 0.09 -0.17 -0.04 2.98 2.91 2dasA8 TYR 37 HD2 0.03 0.12 -0.19 -0.04 7.15 7.06 2dasA8 TYR 37 HE2 0.01 0.14 0.01 -0.04 6.85 6.97 2dasA8 GLN 38 H 0.06 0.19 0.17 -0.55 8.47 8.35 2dasA8 GLN 38 HA 0.18 0.20 0.84 -0.75 4.36 4.83 2dasA8 GLN 38 HB2 0.04 -0.01 -0.04 -0.04 2.15 2.10 2dasA8 GLN 38 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 2dasA8 GLN 38 HG2 0.01 -0.07 -0.04 -0.04 2.40 2.27 2dasA8 GLN 38 HG3 0.05 0.20 -0.11 -0.04 2.39 2.50 2dasA8 GLN 38 HE21 -0.04 0.58 -0.45 -0.04 6.97 7.02 2dasA8 GLN 38 HE22 0.04 -0.17 -0.37 -0.04 7.69 7.15 2dasA8 ARG 39 H 0.18 0.22 0.04 -0.55 8.46 8.35 2dasA8 ARG 39 HA 0.07 0.10 0.67 -0.75 4.34 4.43 2dasA8 ARG 39 HB2 0.16 0.00 0.01 -0.04 1.90 2.03 2dasA8 ARG 39 HB3 0.12 0.10 -0.07 -0.04 1.80 1.91 2dasA8 ARG 39 HG2 0.06 -0.06 0.08 -0.04 1.67 1.70 2dasA8 ARG 39 HG3 0.04 -0.05 0.01 -0.04 1.67 1.62 2dasA8 ARG 39 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 2dasA8 ARG 39 HD3 0.03 0.13 0.02 -0.04 3.22 3.36 2dasA8 LYS 40 H 0.04 0.08 0.10 -0.55 8.42 8.10 2dasA8 LYS 40 HA 0.02 0.04 0.41 -0.75 4.32 4.04 2dasA8 LYS 40 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 2dasA8 LYS 40 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 2dasA8 LYS 40 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 2dasA8 LYS 40 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 2dasA8 LYS 40 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2dasA8 LYS 40 HD3 0.02 0.01 0.03 -0.04 1.68 1.69 2dasA8 LYS 40 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2dasA8 LYS 40 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2dasA8 GLY 41 H 0.01 0.09 0.16 -0.55 8.43 8.15 2dasA8 GLY 41 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2dasA8 GLY 41 HA3 0.01 0.00 0.35 -0.51 4.01 3.87 2dasA8 SER 42 H 0.01 0.23 -0.29 -0.55 8.46 7.86 2dasA8 SER 42 HA -0.03 0.09 0.74 -0.75 4.49 4.53 2dasA8 SER 42 HB2 0.07 0.01 -0.26 -0.04 3.95 3.73 2dasA8 SER 42 HB3 0.05 -0.09 -0.03 -0.04 3.93 3.83 2dasA8 ALA 43 H -0.20 0.06 0.13 -0.55 8.40 7.85 2dasA8 ALA 43 HA -0.09 0.22 0.87 -0.75 4.34 4.59 2dasA8 ALA 43 HB3 -0.20 0.01 0.03 -0.04 1.41 1.20 2dasA8 HIS 44 H -0.60 -0.01 0.14 -0.55 8.41 7.40 2dasA8 HIS 44 HA -0.23 -0.02 0.39 -0.75 4.63 4.02 2dasA8 HIS 44 HB2 -0.38 -0.00 0.12 -0.04 3.26 2.95 2dasA8 HIS 44 HB3 -0.54 0.06 0.10 -0.04 3.20 2.78 2dasA8 HIS 44 HD2 -0.13 0.02 0.06 -0.04 6.97 6.88 2dasA8 HIS 44 HE1 0.02 0.03 0.05 -0.04 7.75 7.81 2dasA8 LEU 45 H -0.20 0.04 0.19 -0.55 8.37 7.85 2dasA8 LEU 45 HA -0.11 0.25 0.62 -0.75 4.35 4.36 2dasA8 LEU 45 HB2 -0.11 -0.04 0.02 -0.04 1.64 1.47 2dasA8 LEU 45 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 2dasA8 LEU 45 HG -0.06 0.14 -0.02 -0.04 1.64 1.66 2dasA8 LEU 45 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 2dasA8 LEU 45 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.70 2dasA8 PHE 46 H 0.12 0.29 0.14 -0.55 8.34 8.33 2dasA8 PHE 46 HA -0.00 -0.07 0.85 -0.75 4.62 4.64 2dasA8 PHE 46 HB2 0.07 0.17 0.05 -0.04 3.15 3.40 2dasA8 PHE 46 HB3 -0.01 -0.23 0.13 -0.04 3.06 2.91 2dasA8 PHE 46 HD2 -0.00 0.04 -0.10 -0.04 7.28 7.18 2dasA8 PHE 46 HE2 -0.15 0.08 -0.22 -0.04 7.38 7.05 2dasA8 PHE 46 HZ -0.54 0.06 -0.09 -0.04 7.32 6.70 2dasA8 CYS 47 H 0.17 0.04 0.24 -0.55 8.50 8.39 2dasA8 CYS 47 HA 0.10 0.26 0.63 -0.75 4.58 4.81 2dasA8 CYS 47 HB2 0.04 0.11 0.09 -0.04 2.97 3.18 2dasA8 CYS 47 HB3 0.05 -0.07 0.15 -0.04 2.97 3.06 2dasA8 SER 48 H -0.00 0.02 0.11 -0.55 8.46 8.04 2dasA8 SER 48 HA -0.87 0.26 0.56 -0.75 4.49 3.68 2dasA8 SER 48 HB2 -0.13 0.27 -0.04 -0.04 3.95 4.00 2dasA8 SER 48 HB3 -0.16 -0.06 -0.03 -0.04 3.93 3.65 2dasA8 THR 49 H -1.87 0.30 0.12 -0.55 8.28 6.29 2dasA8 THR 49 HA -0.26 0.08 0.32 -0.75 4.39 3.78 2dasA8 THR 49 HB 0.03 0.08 0.10 -0.04 4.32 4.48 2dasA8 THR 49 HG23 -0.16 -0.01 0.02 -0.04 1.22 1.03 2dasA8 THR 50 H -0.27 0.05 -0.43 -0.55 8.28 7.08 2dasA8 THR 50 HA -0.10 0.12 0.33 -0.75 4.39 3.98 2dasA8 THR 50 HB -0.09 0.04 0.06 -0.04 4.32 4.28 2dasA8 THR 50 HG23 -0.10 -0.02 -0.06 -0.04 1.22 1.00 2dasA8 CYS 51 H -0.16 0.44 -0.29 -0.55 8.50 7.93 2dasA8 CYS 51 HA -0.05 0.21 0.73 -0.75 4.58 4.72 2dasA8 CYS 51 HB2 0.05 -0.09 0.23 -0.04 2.97 3.12 2dasA8 CYS 51 HB3 0.22 0.02 -0.00 -0.04 2.97 3.16 2dasA8 LEU 52 H -0.37 0.27 0.06 -0.55 8.37 7.78 2dasA8 LEU 52 HA -3.18 0.08 0.23 -0.75 4.35 0.73 2dasA8 LEU 52 HB2 -0.18 0.08 -0.09 -0.04 1.64 1.42 2dasA8 LEU 52 HB3 -0.22 -0.09 0.01 -0.04 1.64 1.29 2dasA8 LEU 52 HG -0.21 0.03 -0.21 -0.04 1.64 1.21 2dasA8 LEU 52 HD13 0.16 -0.02 -0.64 -0.04 0.93 0.39 2dasA8 LEU 52 HD23 -0.05 0.01 -0.29 -0.04 0.89 0.52 2dasA8 SER 53 H -0.25 0.35 -0.53 -0.55 8.46 7.48 2dasA8 SER 53 HA -0.10 0.10 0.61 -0.75 4.49 4.36 2dasA8 SER 53 HB2 -0.07 -0.06 0.01 -0.04 3.95 3.79 2dasA8 SER 53 HB3 -0.09 0.03 0.03 -0.04 3.93 3.87 2dasA8 SER 54 H -0.11 0.14 -0.14 -0.55 8.46 7.81 2dasA8 SER 54 HA -0.03 0.06 0.40 -0.75 4.49 4.16 2dasA8 SER 54 HB2 -0.04 0.10 0.28 -0.04 3.95 4.25 2dasA8 SER 54 HB3 -0.02 -0.12 0.31 -0.04 3.93 4.06 2dasA8 PHE 55 H 0.03 0.64 -0.28 -0.55 8.34 8.17 2dasA8 PHE 55 HA 0.02 -0.02 0.25 -0.75 4.62 4.12 2dasA8 PHE 55 HB2 0.08 -0.08 -0.07 -0.04 3.15 3.04 2dasA8 PHE 55 HB3 -0.02 0.07 -0.05 -0.04 3.06 3.02 2dasA8 PHE 55 HD2 0.16 -0.03 -0.06 -0.04 7.28 7.31 2dasA8 PHE 55 HE2 0.05 -0.00 0.03 -0.04 7.38 7.41 2dasA8 PHE 55 HZ -0.06 -0.05 0.02 -0.04 7.32 7.19 2dasA8 SER 56 H 0.10 0.26 -0.30 -0.55 8.46 7.97 2dasA8 SER 56 HA 0.08 -0.07 0.34 -0.75 4.49 4.08 2dasA8 SER 56 HB2 0.03 -0.11 0.08 -0.04 3.95 3.91 2dasA8 SER 56 HB3 0.04 -0.01 0.19 -0.04 3.93 4.10 2dasA8 SER 57 H -0.04 0.52 -0.35 -0.55 8.46 8.05 2dasA8 SER 57 HA -0.09 0.02 0.55 -0.75 4.49 4.22 2dasA8 SER 57 HB2 -0.04 0.13 0.01 -0.04 3.95 4.02 2dasA8 SER 57 HB3 -0.03 -0.08 -0.12 -0.04 3.93 3.67 2dasA8 GLY 58 H -0.06 0.19 0.19 -0.55 8.43 8.20 2dasA8 GLY 58 HA2 -0.03 0.21 0.80 -0.51 4.01 4.47 2dasA8 GLY 58 HA3 -0.04 -0.01 0.28 -0.51 4.01 3.72 2dasA8 PRO 59 HA -0.02 0.12 0.48 -0.51 4.44 4.51 2dasA8 PRO 59 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.27 2dasA8 PRO 59 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 2dasA8 PRO 59 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.06 2dasA8 PRO 59 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2dasA8 PRO 59 HD2 -0.02 0.12 0.22 -0.04 3.68 3.96 2dasA8 PRO 59 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96 2dasA8 SER 60 H -0.02 0.14 -0.12 -0.55 8.46 7.92 2dasA8 SER 60 HA -0.02 0.24 0.80 -0.75 4.49 4.75 2dasA8 SER 60 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.96 2dasA8 SER 60 HB3 -0.01 0.05 0.12 -0.04 3.93 4.04 2dasA8 SER 61 H -0.03 0.22 -0.37 -0.55 8.46 7.73 2dasA8 SER 61 HA -0.03 0.10 0.39 -0.75 4.49 4.20 2dasA8 SER 61 HB2 -0.09 0.07 -0.01 -0.04 3.95 3.88 2dasA8 SER 61 HB3 -0.07 -0.04 0.03 -0.04 3.93 3.81 2dasA8 GLY 62 H -0.03 0.08 -0.21 -0.55 8.43 7.72 2dasA8 GLY 62 HA2 -0.03 0.08 0.12 -0.51 4.01 3.68 2dasA8 GLY 62 HA3 -0.02 0.02 0.11 -0.51 4.01 3.61