============================================================================= 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 3.366 -12.895 -10.329 -99.200 -91.000 HIS 44 0.900 -6.123 -3.582 -3.618 -99.200 -91.000 PHE 46 1.000 -2.627 -9.393 -5.100 -99.200 -91.000 PHE 55 1.000 -6.646 -9.269 -1.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA11 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 2dasA11 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2dasA11 SER 2 H 0.00 0.17 0.07 -0.55 8.46 8.15 2dasA11 SER 2 HA 0.00 0.06 0.54 -0.75 4.49 4.34 2dasA11 SER 2 HB2 0.00 -0.03 0.00 -0.04 3.95 3.88 2dasA11 SER 2 HB3 0.00 0.19 -0.05 -0.04 3.93 4.03 2dasA11 SER 3 H 0.00 0.30 0.20 -0.55 8.46 8.41 2dasA11 SER 3 HA 0.00 0.09 0.51 -0.75 4.49 4.34 2dasA11 SER 3 HB2 0.00 0.13 -0.15 -0.04 3.95 3.88 2dasA11 SER 3 HB3 0.00 -0.02 -0.11 -0.04 3.93 3.76 2dasA11 GLY 4 H 0.00 0.25 0.21 -0.55 8.43 8.35 2dasA11 GLY 4 HA2 0.00 0.15 0.72 -0.51 4.01 4.37 2dasA11 GLY 4 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2dasA11 SER 5 H 0.00 0.27 0.18 -0.55 8.46 8.36 2dasA11 SER 5 HA 0.00 0.08 0.60 -0.75 4.49 4.42 2dasA11 SER 5 HB2 0.00 0.10 -0.13 -0.04 3.95 3.89 2dasA11 SER 5 HB3 0.00 -0.03 -0.06 -0.04 3.93 3.79 2dasA11 SER 6 H 0.00 0.20 0.20 -0.55 8.46 8.31 2dasA11 SER 6 HA 0.00 0.18 0.94 -0.75 4.49 4.85 2dasA11 SER 6 HB2 0.00 -0.03 -0.08 -0.04 3.95 3.80 2dasA11 SER 6 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2dasA11 GLY 7 H 0.00 0.08 0.07 -0.55 8.43 8.04 2dasA11 GLY 7 HA2 0.00 0.21 0.83 -0.51 4.01 4.53 2dasA11 GLY 7 HA3 0.00 -0.01 0.41 -0.51 4.01 3.89 2dasA11 GLN 8 H 0.00 0.18 0.20 -0.55 8.47 8.30 2dasA11 GLN 8 HA 0.00 0.20 0.91 -0.75 4.36 4.72 2dasA11 GLN 8 HB2 0.00 -0.07 0.08 -0.04 2.15 2.12 2dasA11 GLN 8 HB3 0.00 0.11 0.04 -0.04 2.02 2.13 2dasA11 GLN 8 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 2dasA11 GLN 8 HG3 0.00 0.07 0.04 -0.04 2.39 2.46 2dasA11 GLN 8 HE21 0.00 0.11 -0.11 -0.04 6.97 6.92 2dasA11 GLN 8 HE22 0.00 -0.01 -0.09 -0.04 7.69 7.55 2dasA11 PRO 9 HA 0.00 0.06 0.42 -0.51 4.44 4.41 2dasA11 PRO 9 HB2 0.00 0.10 0.13 -0.04 2.28 2.47 2dasA11 PRO 9 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 2dasA11 PRO 9 HG2 0.00 0.04 -0.03 -0.04 2.03 2.00 2dasA11 PRO 9 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dasA11 PRO 9 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 2dasA11 PRO 9 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2dasA11 THR 10 H 0.00 0.15 0.19 -0.55 8.28 8.07 2dasA11 THR 10 HA 0.00 0.19 0.92 -0.75 4.39 4.75 2dasA11 THR 10 HB 0.00 0.03 0.14 -0.04 4.32 4.45 2dasA11 THR 10 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 2dasA11 ALA 11 H 0.00 0.10 0.16 -0.55 8.40 8.11 2dasA11 ALA 11 HA 0.00 0.17 0.75 -0.75 4.34 4.51 2dasA11 ALA 11 HB3 0.00 0.02 0.09 -0.04 1.41 1.47 2dasA11 GLN 12 H 0.00 0.23 0.22 -0.55 8.47 8.38 2dasA11 GLN 12 HA 0.00 0.13 0.66 -0.75 4.36 4.39 2dasA11 GLN 12 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 2dasA11 GLN 12 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2dasA11 GLN 12 HG2 0.00 0.03 -0.82 -0.04 2.40 1.57 2dasA11 GLN 12 HG3 0.00 -0.02 -0.11 -0.04 2.39 2.22 2dasA11 GLN 12 HE21 0.00 0.01 0.05 -0.04 6.97 7.00 2dasA11 GLN 12 HE22 0.00 -0.02 0.05 -0.04 7.69 7.68 2dasA11 GLN 13 H 0.00 0.19 0.18 -0.55 8.47 8.30 2dasA11 GLN 13 HA 0.00 0.20 0.91 -0.75 4.36 4.71 2dasA11 GLN 13 HB2 0.00 0.02 0.13 -0.04 2.15 2.26 2dasA11 GLN 13 HB3 0.00 0.02 -0.09 -0.04 2.02 1.91 2dasA11 GLN 13 HG2 0.00 0.01 -0.22 -0.04 2.40 2.15 2dasA11 GLN 13 HG3 0.00 0.02 -0.07 -0.04 2.39 2.30 2dasA11 GLN 13 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 2dasA11 GLN 13 HE22 0.00 0.03 -0.08 -0.04 7.69 7.60 2dasA11 GLN 14 H 0.00 0.20 0.19 -0.55 8.47 8.32 2dasA11 GLN 14 HA 0.00 0.19 0.91 -0.75 4.36 4.71 2dasA11 GLN 14 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.11 2dasA11 GLN 14 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 2dasA11 GLN 14 HG2 0.00 0.01 -0.06 -0.04 2.40 2.31 2dasA11 GLN 14 HG3 0.00 0.08 -0.04 -0.04 2.39 2.38 2dasA11 GLN 14 HE21 0.00 0.07 -0.21 -0.04 6.97 6.79 2dasA11 GLN 14 HE22 0.00 -0.01 -0.40 -0.04 7.69 7.24 2dasA11 LEU 15 H 0.00 0.19 0.14 -0.55 8.37 8.15 2dasA11 LEU 15 HA 0.00 0.20 0.92 -0.75 4.35 4.72 2dasA11 LEU 15 HB2 0.00 0.00 0.01 -0.04 1.64 1.61 2dasA11 LEU 15 HB3 0.00 0.07 -0.03 -0.04 1.64 1.64 2dasA11 LEU 15 HG 0.00 0.03 -0.04 -0.04 1.64 1.59 2dasA11 LEU 15 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 2dasA11 LEU 15 HD23 0.00 -0.03 -0.42 -0.04 0.89 0.40 2dasA11 THR 16 H -0.00 0.12 0.10 -0.55 8.28 7.95 2dasA11 THR 16 HA -0.00 0.01 0.36 -0.75 4.39 4.01 2dasA11 THR 16 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 2dasA11 THR 16 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2dasA11 LYS 17 H -0.00 0.08 0.30 -0.55 8.42 8.24 2dasA11 LYS 17 HA -0.00 0.10 0.47 -0.75 4.32 4.14 2dasA11 LYS 17 HB2 -0.00 0.02 0.16 -0.04 1.87 2.01 2dasA11 LYS 17 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.72 2dasA11 LYS 17 HG2 -0.00 0.13 -0.10 -0.04 1.46 1.44 2dasA11 LYS 17 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 2dasA11 LYS 17 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2dasA11 LYS 17 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 2dasA11 LYS 17 HE2 -0.00 -0.07 -0.11 -0.04 2.99 2.77 2dasA11 LYS 17 HE3 -0.00 0.13 -0.14 -0.04 2.99 2.94 2dasA11 PRO 18 HA -0.01 -0.03 0.42 -0.51 4.44 4.32 2dasA11 PRO 18 HB2 -0.01 0.08 0.03 -0.04 2.28 2.34 2dasA11 PRO 18 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2dasA11 PRO 18 HG2 -0.00 0.04 0.15 -0.04 2.03 2.18 2dasA11 PRO 18 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2dasA11 PRO 18 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2dasA11 PRO 18 HD3 -0.00 0.19 0.22 -0.04 3.65 4.02 2dasA11 ALA 19 H -0.01 0.09 0.26 -0.55 8.40 8.20 2dasA11 ALA 19 HA -0.01 0.17 0.73 -0.75 4.34 4.48 2dasA11 ALA 19 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2dasA11 LYS 20 H -0.01 -0.06 0.09 -0.55 8.42 7.90 2dasA11 LYS 20 HA -0.01 0.02 0.30 -0.75 4.32 3.88 2dasA11 LYS 20 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 2dasA11 LYS 20 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 2dasA11 LYS 20 HG2 -0.01 -0.12 -0.05 -0.04 1.46 1.24 2dasA11 LYS 20 HG3 -0.01 0.05 -0.35 -0.04 1.46 1.11 2dasA11 LYS 20 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2dasA11 LYS 20 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.58 2dasA11 LYS 20 HE2 -0.01 0.02 -0.17 -0.04 2.99 2.79 2dasA11 LYS 20 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2dasA11 ILE 21 H -0.01 0.12 0.15 -0.55 8.25 7.96 2dasA11 ILE 21 HA -0.03 0.25 0.92 -0.75 4.18 4.57 2dasA11 ILE 21 HB -0.02 -0.01 0.07 -0.04 1.89 1.89 2dasA11 ILE 21 HG12 -0.02 0.10 -0.07 -0.04 1.49 1.45 2dasA11 ILE 21 HG13 -0.01 -0.05 -0.22 -0.04 1.21 0.89 2dasA11 ILE 21 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2dasA11 ILE 21 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 2dasA11 THR 22 H -0.05 0.28 0.11 -0.55 8.28 8.07 2dasA11 THR 22 HA -0.03 0.26 0.79 -0.75 4.39 4.66 2dasA11 THR 22 HB -0.03 -0.14 -0.25 -0.04 4.32 3.86 2dasA11 THR 22 HG23 -0.02 0.03 -0.45 -0.04 1.22 0.75 2dasA11 CYS 23 H -0.03 0.29 0.23 -0.55 8.50 8.44 2dasA11 CYS 23 HA -0.11 0.16 0.40 -0.75 4.58 4.29 2dasA11 CYS 23 HB2 0.02 0.16 0.21 -0.04 2.97 3.32 2dasA11 CYS 23 HB3 0.00 -0.25 0.29 -0.04 2.97 2.98 2dasA11 ALA 24 H -0.45 0.49 0.35 -0.55 8.40 8.24 2dasA11 ALA 24 HA -0.32 0.18 0.54 -0.75 4.34 3.99 2dasA11 ALA 24 HB3 -1.09 0.10 0.19 -0.04 1.41 0.56 2dasA11 ASN 25 H 0.01 -0.26 -0.88 -0.55 8.53 6.85 2dasA11 ASN 25 HA 0.26 0.35 0.84 -0.75 4.76 5.46 2dasA11 ASN 25 HB2 0.37 0.02 -0.18 -0.04 2.88 3.04 2dasA11 ASN 25 HB3 0.15 -0.23 0.08 -0.04 2.79 2.75 2dasA11 ASN 25 HD21 0.07 -0.09 -0.20 -0.04 7.03 6.77 2dasA11 ASN 25 HD22 0.06 0.08 -0.08 -0.04 7.74 7.76 2dasA11 CYS 26 H 0.07 -0.11 0.11 -0.55 8.50 8.01 2dasA11 CYS 26 HA 0.04 0.29 0.72 -0.75 4.58 4.87 2dasA11 CYS 26 HB2 0.02 0.10 0.05 -0.04 2.97 3.09 2dasA11 CYS 26 HB3 0.03 0.01 0.03 -0.04 2.97 3.00 2dasA11 LYS 27 H 0.00 -0.16 -0.08 -0.55 8.42 7.63 2dasA11 LYS 27 HA -0.03 0.23 0.30 -0.75 4.32 4.07 2dasA11 LYS 27 HB2 0.00 0.25 0.01 -0.04 1.87 2.09 2dasA11 LYS 27 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 2dasA11 LYS 27 HG2 0.00 -0.05 -0.43 -0.04 1.46 0.94 2dasA11 LYS 27 HG3 0.00 0.01 -0.15 -0.04 1.46 1.28 2dasA11 LYS 27 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 2dasA11 LYS 27 HD3 -0.06 0.23 -0.04 -0.04 1.68 1.77 2dasA11 LYS 27 HE2 -0.02 0.03 -0.12 -0.04 2.99 2.84 2dasA11 LYS 27 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.85 2dasA11 LYS 28 H -0.01 -0.17 0.09 -0.55 8.42 7.78 2dasA11 LYS 28 HA -0.00 0.35 0.85 -0.75 4.32 4.76 2dasA11 LYS 28 HB2 0.01 -0.21 0.05 -0.04 1.87 1.68 2dasA11 LYS 28 HB3 0.00 0.09 -0.11 -0.04 1.79 1.73 2dasA11 LYS 28 HG2 0.00 0.10 -0.01 -0.04 1.46 1.51 2dasA11 LYS 28 HG3 0.01 0.08 -0.24 -0.04 1.46 1.26 2dasA11 LYS 28 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 2dasA11 LYS 28 HD3 0.01 -0.13 -0.04 -0.04 1.68 1.47 2dasA11 LYS 28 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2dasA11 LYS 28 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 2dasA11 PRO 29 HA -0.01 0.23 0.50 -0.51 4.44 4.66 2dasA11 PRO 29 HB2 -0.00 0.01 0.07 -0.04 2.28 2.31 2dasA11 PRO 29 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2dasA11 PRO 29 HG2 0.00 -0.00 0.16 -0.04 2.03 2.14 2dasA11 PRO 29 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 2dasA11 PRO 29 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2dasA11 PRO 29 HD3 -0.00 0.24 0.21 -0.04 3.65 4.06 2dasA11 LEU 30 H -0.01 0.33 0.30 -0.55 8.37 8.44 2dasA11 LEU 30 HA 0.01 -0.01 0.52 -0.75 4.35 4.11 2dasA11 LEU 30 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 2dasA11 LEU 30 HB3 0.02 0.16 0.00 -0.04 1.64 1.77 2dasA11 LEU 30 HG -0.00 0.08 0.03 -0.04 1.64 1.71 2dasA11 LEU 30 HD13 0.00 -0.01 -0.25 -0.04 0.93 0.63 2dasA11 LEU 30 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.80 2dasA11 GLN 31 H 0.01 0.10 0.22 -0.55 8.47 8.25 2dasA11 GLN 31 HA 0.00 0.06 0.46 -0.75 4.36 4.13 2dasA11 GLN 31 HB2 0.01 -0.03 0.10 -0.04 2.15 2.18 2dasA11 GLN 31 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2dasA11 GLN 31 HG2 0.00 -0.00 0.05 -0.04 2.40 2.41 2dasA11 GLN 31 HG3 0.00 0.11 0.12 -0.04 2.39 2.58 2dasA11 GLN 31 HE21 0.01 -0.01 0.09 -0.04 6.97 7.02 2dasA11 GLN 31 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 2dasA11 LYS 32 H 0.00 0.09 0.16 -0.55 8.42 8.12 2dasA11 LYS 32 HA 0.00 0.05 0.37 -0.75 4.32 3.98 2dasA11 LYS 32 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 2dasA11 LYS 32 HB3 0.00 -0.00 0.11 -0.04 1.79 1.85 2dasA11 LYS 32 HG2 0.00 0.02 -0.11 -0.04 1.46 1.33 2dasA11 LYS 32 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 2dasA11 LYS 32 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 2dasA11 LYS 32 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2dasA11 LYS 32 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2dasA11 LYS 32 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2dasA11 GLY 33 H 0.00 0.16 0.09 -0.55 8.43 8.13 2dasA11 GLY 33 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 2dasA11 GLY 33 HA3 0.01 0.16 0.74 -0.51 4.01 4.40 2dasA11 GLN 34 H 0.01 0.38 -0.56 -0.55 8.47 7.75 2dasA11 GLN 34 HA 0.03 -0.11 0.37 -0.75 4.36 3.89 2dasA11 GLN 34 HB2 0.02 0.06 0.11 -0.04 2.15 2.30 2dasA11 GLN 34 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 2dasA11 GLN 34 HG2 0.01 0.16 -0.03 -0.04 2.40 2.50 2dasA11 GLN 34 HG3 0.02 -0.15 0.11 -0.04 2.39 2.33 2dasA11 GLN 34 HE21 0.03 0.02 0.05 -0.04 6.97 7.02 2dasA11 GLN 34 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 2dasA11 THR 35 H 0.03 -0.02 0.26 -0.55 8.28 8.00 2dasA11 THR 35 HA 0.01 0.04 0.38 -0.75 4.39 4.06 2dasA11 THR 35 HB 0.01 0.01 0.18 -0.04 4.32 4.48 2dasA11 THR 35 HG23 0.16 -0.03 -0.04 -0.04 1.22 1.27 2dasA11 ALA 36 H -0.02 0.14 0.20 -0.55 8.40 8.18 2dasA11 ALA 36 HA 0.21 0.30 0.88 -0.75 4.34 4.97 2dasA11 ALA 36 HB3 0.05 0.01 -0.01 -0.04 1.41 1.41 2dasA11 TYR 37 H 0.43 0.39 0.07 -0.55 8.29 8.62 2dasA11 TYR 37 HA 0.06 0.19 0.87 -0.75 4.56 4.93 2dasA11 TYR 37 HB2 0.12 -0.04 -0.16 -0.04 3.06 2.94 2dasA11 TYR 37 HB3 0.06 0.05 -0.10 -0.04 2.98 2.96 2dasA11 TYR 37 HD2 0.03 0.08 -0.26 -0.04 7.15 6.95 2dasA11 TYR 37 HE2 0.01 0.11 -0.06 -0.04 6.85 6.87 2dasA11 GLN 38 H 0.13 0.26 0.21 -0.55 8.47 8.51 2dasA11 GLN 38 HA 0.29 0.21 0.76 -0.75 4.36 4.88 2dasA11 GLN 38 HB2 0.07 -0.00 -0.21 -0.04 2.15 1.96 2dasA11 GLN 38 HB3 0.06 -0.01 -0.04 -0.04 2.02 1.98 2dasA11 GLN 38 HG2 0.07 0.22 0.10 -0.04 2.40 2.75 2dasA11 GLN 38 HG3 0.06 0.28 0.16 -0.04 2.39 2.85 2dasA11 GLN 38 HE21 -0.01 -0.10 -0.10 -0.04 6.97 6.71 2dasA11 GLN 38 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 2dasA11 ARG 39 H 0.17 0.19 0.16 -0.55 8.46 8.43 2dasA11 ARG 39 HA 0.08 0.20 0.92 -0.75 4.34 4.78 2dasA11 ARG 39 HB2 0.16 0.03 0.02 -0.04 1.90 2.08 2dasA11 ARG 39 HB3 0.09 0.06 0.10 -0.04 1.80 2.00 2dasA11 ARG 39 HG2 0.07 0.01 -0.03 -0.04 1.67 1.68 2dasA11 ARG 39 HG3 0.11 -0.04 -0.21 -0.04 1.67 1.49 2dasA11 ARG 39 HD2 0.04 0.00 -0.06 -0.04 3.22 3.16 2dasA11 ARG 39 HD3 0.10 0.07 -0.01 -0.04 3.22 3.33 2dasA11 LYS 40 H 0.05 0.15 0.12 -0.55 8.42 8.19 2dasA11 LYS 40 HA 0.03 0.06 0.58 -0.75 4.32 4.23 2dasA11 LYS 40 HB2 0.03 0.00 0.11 -0.04 1.87 1.97 2dasA11 LYS 40 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 2dasA11 LYS 40 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 2dasA11 LYS 40 HG3 0.02 -0.03 0.09 -0.04 1.46 1.49 2dasA11 LYS 40 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2dasA11 LYS 40 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 2dasA11 LYS 40 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2dasA11 LYS 40 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2dasA11 GLY 41 H 0.02 0.11 0.16 -0.55 8.43 8.17 2dasA11 GLY 41 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 2dasA11 GLY 41 HA3 0.02 0.07 0.36 -0.51 4.01 3.94 2dasA11 SER 42 H 0.01 -0.10 -0.13 -0.55 8.46 7.70 2dasA11 SER 42 HA 0.04 0.28 0.86 -0.75 4.49 4.91 2dasA11 SER 42 HB2 0.11 0.12 -0.31 -0.04 3.95 3.83 2dasA11 SER 42 HB3 0.09 -0.14 -0.01 -0.04 3.93 3.84 2dasA11 ALA 43 H -0.03 -0.01 0.13 -0.55 8.40 7.94 2dasA11 ALA 43 HA -0.08 -0.01 0.32 -0.75 4.34 3.82 2dasA11 ALA 43 HB3 -0.16 0.06 0.07 -0.04 1.41 1.33 2dasA11 HIS 44 H -0.02 0.06 -0.04 -0.55 8.41 7.86 2dasA11 HIS 44 HA -0.22 0.12 0.70 -0.75 4.63 4.47 2dasA11 HIS 44 HB2 -0.16 -0.05 -0.16 -0.04 3.26 2.85 2dasA11 HIS 44 HB3 -0.69 0.03 -0.04 -0.04 3.20 2.45 2dasA11 HIS 44 HD2 0.08 -0.02 -0.07 -0.04 6.97 6.92 2dasA11 HIS 44 HE1 -0.03 -0.05 0.06 -0.04 7.75 7.68 2dasA11 LEU 45 H -0.24 0.18 0.16 -0.55 8.37 7.92 2dasA11 LEU 45 HA -0.13 0.26 0.87 -0.75 4.35 4.60 2dasA11 LEU 45 HB2 -0.14 0.03 0.05 -0.04 1.64 1.54 2dasA11 LEU 45 HB3 -0.06 0.02 0.04 -0.04 1.64 1.60 2dasA11 LEU 45 HG -0.06 -0.06 -0.16 -0.04 1.64 1.32 2dasA11 LEU 45 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 2dasA11 LEU 45 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 2dasA11 PHE 46 H 0.09 0.37 0.30 -0.55 8.34 8.55 2dasA11 PHE 46 HA -0.06 -0.08 0.88 -0.75 4.62 4.60 2dasA11 PHE 46 HB2 0.04 0.09 0.03 -0.04 3.15 3.27 2dasA11 PHE 46 HB3 -0.05 -0.22 0.10 -0.04 3.06 2.85 2dasA11 PHE 46 HD2 -0.05 -0.04 -0.19 -0.04 7.28 6.95 2dasA11 PHE 46 HE2 -0.36 0.09 -0.23 -0.04 7.38 6.84 2dasA11 PHE 46 HZ -0.57 0.08 -0.12 -0.04 7.32 6.67 2dasA11 CYS 47 H 0.14 0.00 0.22 -0.55 8.50 8.32 2dasA11 CYS 47 HA 0.08 0.29 0.61 -0.75 4.58 4.80 2dasA11 CYS 47 HB2 0.03 0.12 0.06 -0.04 2.97 3.14 2dasA11 CYS 47 HB3 0.03 -0.06 0.15 -0.04 2.97 3.06 2dasA11 SER 48 H -0.04 -0.02 0.09 -0.55 8.46 7.95 2dasA11 SER 48 HA -0.68 0.32 0.62 -0.75 4.49 4.00 2dasA11 SER 48 HB2 -0.32 -0.14 0.17 -0.04 3.95 3.62 2dasA11 SER 48 HB3 -0.13 0.24 -0.06 -0.04 3.93 3.94 2dasA11 THR 49 H -1.00 0.27 0.14 -0.55 8.28 7.14 2dasA11 THR 49 HA -0.37 0.12 0.46 -0.75 4.39 3.85 2dasA11 THR 49 HB -0.02 0.08 0.09 -0.04 4.32 4.43 2dasA11 THR 49 HG23 -0.13 -0.03 0.06 -0.04 1.22 1.08 2dasA11 THR 50 H -0.24 0.09 -0.11 -0.55 8.28 7.47 2dasA11 THR 50 HA -0.10 0.15 0.35 -0.75 4.39 4.03 2dasA11 THR 50 HB -0.09 0.04 0.08 -0.04 4.32 4.31 2dasA11 THR 50 HG23 -0.09 -0.05 -0.09 -0.04 1.22 0.95 2dasA11 CYS 51 H -0.18 0.02 -0.48 -0.55 8.50 7.32 2dasA11 CYS 51 HA -0.08 0.22 0.59 -0.75 4.58 4.55 2dasA11 CYS 51 HB2 -0.02 -0.09 0.13 -0.04 2.97 2.94 2dasA11 CYS 51 HB3 0.10 0.04 -0.02 -0.04 2.97 3.06 2dasA11 LEU 52 H -0.35 0.28 -0.06 -0.55 8.37 7.68 2dasA11 LEU 52 HA -2.05 0.08 0.25 -0.75 4.35 1.88 2dasA11 LEU 52 HB2 -0.07 -0.02 -0.05 -0.04 1.64 1.47 2dasA11 LEU 52 HB3 -0.16 -0.02 0.13 -0.04 1.64 1.55 2dasA11 LEU 52 HG -0.09 0.06 -0.36 -0.04 1.64 1.22 2dasA11 LEU 52 HD13 0.27 -0.01 -0.55 -0.04 0.93 0.60 2dasA11 LEU 52 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.84 2dasA11 SER 53 H -0.20 0.51 -0.22 -0.55 8.46 8.00 2dasA11 SER 53 HA -0.07 0.10 0.49 -0.75 4.49 4.25 2dasA11 SER 53 HB2 -0.04 0.02 -0.04 -0.04 3.95 3.85 2dasA11 SER 53 HB3 -0.05 -0.05 0.03 -0.04 3.93 3.82 2dasA11 SER 54 H -0.12 0.19 -0.26 -0.55 8.46 7.73 2dasA11 SER 54 HA -0.04 0.02 0.34 -0.75 4.49 4.06 2dasA11 SER 54 HB2 -0.05 -0.04 0.33 -0.04 3.95 4.15 2dasA11 SER 54 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2dasA11 PHE 55 H -0.03 0.58 -0.20 -0.55 8.34 8.14 2dasA11 PHE 55 HA 0.00 0.01 0.22 -0.75 4.62 4.09 2dasA11 PHE 55 HB2 -0.10 -0.02 0.02 -0.04 3.15 3.00 2dasA11 PHE 55 HB3 -0.14 0.01 -0.02 -0.04 3.06 2.87 2dasA11 PHE 55 HD2 0.21 -0.07 -0.04 -0.04 7.28 7.34 2dasA11 PHE 55 HE2 0.14 -0.02 0.01 -0.04 7.38 7.47 2dasA11 PHE 55 HZ 0.03 -0.04 0.00 -0.04 7.32 7.26 2dasA11 SER 56 H 0.06 0.20 -0.39 -0.55 8.46 7.79 2dasA11 SER 56 HA 0.05 -0.05 0.31 -0.75 4.49 4.05 2dasA11 SER 56 HB2 -0.01 0.28 0.13 -0.04 3.95 4.31 2dasA11 SER 56 HB3 0.01 -0.08 0.01 -0.04 3.93 3.83 2dasA11 SER 57 H -0.05 0.34 -0.38 -0.55 8.46 7.83 2dasA11 SER 57 HA -0.06 0.06 0.83 -0.75 4.49 4.57 2dasA11 SER 57 HB2 -0.03 -0.09 0.06 -0.04 3.95 3.85 2dasA11 SER 57 HB3 -0.04 0.03 0.23 -0.04 3.93 4.11 2dasA11 GLY 58 H -0.14 0.31 0.10 -0.55 8.43 8.15 2dasA11 GLY 58 HA2 -0.09 0.12 0.88 -0.51 4.01 4.41 2dasA11 GLY 58 HA3 -0.21 0.05 0.25 -0.51 4.01 3.60 2dasA11 PRO 59 HA -0.04 0.02 0.50 -0.51 4.44 4.41 2dasA11 PRO 59 HB2 -0.03 0.01 0.03 -0.04 2.28 2.26 2dasA11 PRO 59 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.06 2dasA11 PRO 59 HG2 -0.03 0.03 0.16 -0.04 2.03 2.14 2dasA11 PRO 59 HG3 -0.02 0.01 0.10 -0.04 2.03 2.07 2dasA11 PRO 59 HD2 -0.07 0.12 0.22 -0.04 3.68 3.91 2dasA11 PRO 59 HD3 -0.05 0.13 0.19 -0.04 3.65 3.88 2dasA11 SER 60 H -0.04 0.18 0.30 -0.55 8.46 8.35 2dasA11 SER 60 HA -0.03 0.18 0.95 -0.75 4.49 4.84 2dasA11 SER 60 HB2 -0.06 0.08 -0.04 -0.04 3.95 3.89 2dasA11 SER 60 HB3 -0.04 -0.00 0.10 -0.04 3.93 3.95 2dasA11 SER 61 H -0.00 0.28 0.21 -0.55 8.46 8.40 2dasA11 SER 61 HA -0.00 0.13 0.58 -0.75 4.49 4.44 2dasA11 SER 61 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 2dasA11 SER 61 HB3 -0.01 0.09 -0.28 -0.04 3.93 3.70 2dasA11 GLY 62 H 0.00 0.25 0.06 -0.55 8.43 8.19 2dasA11 GLY 62 HA2 0.01 0.18 0.42 -0.51 4.01 4.11 2dasA11 GLY 62 HA3 0.01 0.08 0.17 -0.51 4.01 3.76