============================================================================= 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 2.911 -12.781 -10.770 -99.200 -91.000 HIS 44 0.900 -5.424 -3.491 -3.463 -99.200 -91.000 PHE 46 1.000 -2.635 -9.612 -5.302 -99.200 -91.000 PHE 55 1.000 -6.935 -9.342 -1.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA5 GLY 1 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.64 2dasA5 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2dasA5 SER 2 H -0.00 0.16 0.05 -0.55 8.46 8.12 2dasA5 SER 2 HA -0.00 0.06 0.54 -0.75 4.49 4.34 2dasA5 SER 2 HB2 -0.00 0.19 -0.17 -0.04 3.95 3.92 2dasA5 SER 2 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.82 2dasA5 SER 3 H -0.00 0.30 0.19 -0.55 8.46 8.40 2dasA5 SER 3 HA -0.00 0.11 0.51 -0.75 4.49 4.36 2dasA5 SER 3 HB2 -0.00 -0.04 -0.16 -0.04 3.95 3.70 2dasA5 SER 3 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 2dasA5 GLY 4 H -0.00 0.14 0.13 -0.55 8.43 8.14 2dasA5 GLY 4 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 2dasA5 GLY 4 HA3 -0.00 0.23 0.86 -0.51 4.01 4.60 2dasA5 SER 5 H -0.00 0.23 0.16 -0.55 8.46 8.30 2dasA5 SER 5 HA -0.00 0.15 0.79 -0.75 4.49 4.68 2dasA5 SER 5 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.90 2dasA5 SER 5 HB3 -0.00 0.03 -0.15 -0.04 3.93 3.77 2dasA5 SER 6 H -0.00 0.23 0.06 -0.55 8.46 8.20 2dasA5 SER 6 HA -0.00 0.14 0.85 -0.75 4.49 4.73 2dasA5 SER 6 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2dasA5 SER 6 HB3 -0.00 0.02 -0.17 -0.04 3.93 3.73 2dasA5 GLY 7 H -0.00 0.26 0.16 -0.55 8.43 8.30 2dasA5 GLY 7 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 2dasA5 GLY 7 HA3 -0.00 0.16 0.78 -0.51 4.01 4.44 2dasA5 GLN 8 H -0.00 0.15 0.05 -0.55 8.47 8.13 2dasA5 GLN 8 HA -0.00 0.24 0.91 -0.75 4.36 4.75 2dasA5 GLN 8 HB2 -0.00 0.04 0.06 -0.04 2.15 2.22 2dasA5 GLN 8 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 2dasA5 GLN 8 HG2 -0.00 -0.04 0.09 -0.04 2.40 2.41 2dasA5 GLN 8 HG3 -0.00 -0.00 0.18 -0.04 2.39 2.53 2dasA5 GLN 8 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 2dasA5 GLN 8 HE22 -0.00 0.01 0.02 -0.04 7.69 7.67 2dasA5 PRO 9 HA -0.00 0.02 0.39 -0.51 4.44 4.35 2dasA5 PRO 9 HB2 -0.00 0.03 -0.10 -0.04 2.28 2.16 2dasA5 PRO 9 HB3 -0.00 0.00 -0.03 -0.04 2.02 1.95 2dasA5 PRO 9 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 2dasA5 PRO 9 HG3 -0.00 0.02 -0.02 -0.04 2.03 1.99 2dasA5 PRO 9 HD2 -0.00 0.13 0.24 -0.04 3.68 4.01 2dasA5 PRO 9 HD3 -0.00 0.11 -0.42 -0.04 3.65 3.30 2dasA5 THR 10 H -0.00 0.17 0.16 -0.55 8.28 8.06 2dasA5 THR 10 HA -0.00 0.17 0.92 -0.75 4.39 4.72 2dasA5 THR 10 HB -0.00 0.07 -0.07 -0.04 4.32 4.28 2dasA5 THR 10 HG23 -0.00 -0.01 0.11 -0.04 1.22 1.28 2dasA5 ALA 11 H -0.00 0.25 0.02 -0.55 8.40 8.12 2dasA5 ALA 11 HA -0.00 0.13 0.77 -0.75 4.34 4.48 2dasA5 ALA 11 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.33 2dasA5 GLN 12 H -0.00 0.26 0.04 -0.55 8.47 8.23 2dasA5 GLN 12 HA -0.00 0.04 0.53 -0.75 4.36 4.18 2dasA5 GLN 12 HB2 -0.00 0.05 0.05 -0.04 2.15 2.21 2dasA5 GLN 12 HB3 -0.00 0.12 -0.17 -0.04 2.02 1.92 2dasA5 GLN 12 HG2 -0.00 -0.09 -0.14 -0.04 2.40 2.13 2dasA5 GLN 12 HG3 -0.00 0.04 -0.19 -0.04 2.39 2.20 2dasA5 GLN 12 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.83 2dasA5 GLN 12 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 2dasA5 GLN 13 H -0.00 0.12 0.13 -0.55 8.47 8.17 2dasA5 GLN 13 HA -0.00 0.11 0.58 -0.75 4.36 4.29 2dasA5 GLN 13 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2dasA5 GLN 13 HB3 -0.00 0.00 0.02 -0.04 2.02 2.00 2dasA5 GLN 13 HG2 -0.00 0.00 -0.04 -0.04 2.40 2.32 2dasA5 GLN 13 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 2dasA5 GLN 13 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2dasA5 GLN 13 HE22 -0.00 0.01 0.00 -0.04 7.69 7.65 2dasA5 GLN 14 H -0.00 0.23 0.17 -0.55 8.47 8.32 2dasA5 GLN 14 HA -0.00 0.09 0.70 -0.75 4.36 4.39 2dasA5 GLN 14 HB2 -0.00 -0.06 0.02 -0.04 2.15 2.07 2dasA5 GLN 14 HB3 -0.00 0.12 -0.23 -0.04 2.02 1.87 2dasA5 GLN 14 HG2 -0.00 -0.03 0.14 -0.04 2.40 2.47 2dasA5 GLN 14 HG3 -0.00 -0.01 -0.05 -0.04 2.39 2.28 2dasA5 GLN 14 HE21 -0.00 0.09 0.02 -0.04 6.97 7.04 2dasA5 GLN 14 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 2dasA5 LEU 15 H -0.00 0.19 0.05 -0.55 8.37 8.06 2dasA5 LEU 15 HA -0.00 0.28 0.89 -0.75 4.35 4.76 2dasA5 LEU 15 HB2 -0.00 -0.01 -0.10 -0.04 1.64 1.49 2dasA5 LEU 15 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 2dasA5 LEU 15 HG -0.00 0.01 0.17 -0.04 1.64 1.78 2dasA5 LEU 15 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 2dasA5 LEU 15 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 2dasA5 THR 16 H -0.00 0.14 -0.15 -0.55 8.28 7.72 2dasA5 THR 16 HA 0.00 0.20 0.79 -0.75 4.39 4.63 2dasA5 THR 16 HB 0.00 0.03 0.14 -0.04 4.32 4.45 2dasA5 THR 16 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 2dasA5 LYS 17 H -0.00 0.25 -0.51 -0.55 8.42 7.60 2dasA5 LYS 17 HA 0.00 0.07 0.39 -0.75 4.32 4.02 2dasA5 LYS 17 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 2dasA5 LYS 17 HB3 0.00 0.16 -0.14 -0.04 1.79 1.77 2dasA5 LYS 17 HG2 -0.00 0.09 -0.24 -0.04 1.46 1.27 2dasA5 LYS 17 HG3 -0.00 0.01 -0.10 -0.04 1.46 1.33 2dasA5 LYS 17 HD2 -0.00 -0.35 -0.41 -0.04 1.69 0.89 2dasA5 LYS 17 HD3 -0.00 0.08 -0.15 -0.04 1.68 1.57 2dasA5 LYS 17 HE2 -0.00 0.04 -0.10 -0.04 2.99 2.88 2dasA5 LYS 17 HE3 0.00 0.13 -0.20 -0.04 2.99 2.87 2dasA5 PRO 18 HA -0.00 0.07 0.41 -0.51 4.44 4.41 2dasA5 PRO 18 HB2 -0.00 -0.00 -0.07 -0.04 2.28 2.17 2dasA5 PRO 18 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2dasA5 PRO 18 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.01 2dasA5 PRO 18 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2dasA5 PRO 18 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 2dasA5 PRO 18 HD3 0.00 0.13 0.12 -0.04 3.65 3.86 2dasA5 ALA 19 H -0.00 0.13 0.05 -0.55 8.40 8.04 2dasA5 ALA 19 HA -0.00 0.23 0.93 -0.75 4.34 4.75 2dasA5 ALA 19 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2dasA5 LYS 20 H -0.01 0.36 -0.01 -0.55 8.42 8.21 2dasA5 LYS 20 HA -0.01 0.11 0.52 -0.75 4.32 4.19 2dasA5 LYS 20 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 2dasA5 LYS 20 HB3 -0.00 0.08 -0.25 -0.04 1.79 1.57 2dasA5 LYS 20 HG2 -0.00 -0.07 -0.25 -0.04 1.46 1.09 2dasA5 LYS 20 HG3 -0.00 0.02 -0.48 -0.04 1.46 0.95 2dasA5 LYS 20 HD2 -0.00 0.01 -0.18 -0.04 1.69 1.48 2dasA5 LYS 20 HD3 -0.00 0.02 -0.13 -0.04 1.68 1.53 2dasA5 LYS 20 HE2 -0.00 -0.01 -0.13 -0.04 2.99 2.80 2dasA5 LYS 20 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 2dasA5 ILE 21 H -0.01 0.20 0.13 -0.55 8.25 8.02 2dasA5 ILE 21 HA -0.02 0.22 0.94 -0.75 4.18 4.57 2dasA5 ILE 21 HB -0.01 0.02 0.04 -0.04 1.89 1.89 2dasA5 ILE 21 HG12 -0.02 0.07 -0.11 -0.04 1.49 1.39 2dasA5 ILE 21 HG13 -0.01 -0.09 -0.30 -0.04 1.21 0.77 2dasA5 ILE 21 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2dasA5 ILE 21 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 2dasA5 THR 22 H -0.02 0.27 0.12 -0.55 8.28 8.09 2dasA5 THR 22 HA -0.01 0.24 0.88 -0.75 4.39 4.75 2dasA5 THR 22 HB -0.01 -0.09 -0.28 -0.04 4.32 3.90 2dasA5 THR 22 HG23 -0.00 -0.00 -0.60 -0.04 1.22 0.57 2dasA5 CYS 23 H -0.00 0.34 0.21 -0.55 8.50 8.50 2dasA5 CYS 23 HA -0.07 0.14 0.36 -0.75 4.58 4.25 2dasA5 CYS 23 HB2 0.04 0.14 0.21 -0.04 2.97 3.32 2dasA5 CYS 23 HB3 0.03 -0.22 0.28 -0.04 2.97 3.01 2dasA5 ALA 24 H -0.40 0.53 0.35 -0.55 8.40 8.33 2dasA5 ALA 24 HA -0.24 0.18 0.53 -0.75 4.34 4.05 2dasA5 ALA 24 HB3 -0.91 0.08 0.15 -0.04 1.41 0.69 2dasA5 ASN 25 H 0.04 -0.30 -0.82 -0.55 8.53 6.90 2dasA5 ASN 25 HA 0.29 0.37 0.86 -0.75 4.76 5.52 2dasA5 ASN 25 HB2 0.43 0.02 -0.19 -0.04 2.88 3.10 2dasA5 ASN 25 HB3 0.18 -0.23 0.07 -0.04 2.79 2.77 2dasA5 ASN 25 HD21 0.09 -0.07 -0.27 -0.04 7.03 6.74 2dasA5 ASN 25 HD22 0.07 0.08 -0.10 -0.04 7.74 7.75 2dasA5 CYS 26 H 0.09 -0.13 0.10 -0.55 8.50 8.00 2dasA5 CYS 26 HA 0.05 0.29 0.69 -0.75 4.58 4.85 2dasA5 CYS 26 HB2 0.03 0.10 0.04 -0.04 2.97 3.10 2dasA5 CYS 26 HB3 0.04 0.02 0.03 -0.04 2.97 3.02 2dasA5 LYS 27 H 0.03 -0.14 -0.09 -0.55 8.42 7.67 2dasA5 LYS 27 HA -0.01 0.24 0.26 -0.75 4.32 4.06 2dasA5 LYS 27 HB2 0.02 0.25 -0.06 -0.04 1.87 2.04 2dasA5 LYS 27 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 2dasA5 LYS 27 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 2dasA5 LYS 27 HG3 -0.00 0.10 -0.11 -0.04 1.46 1.40 2dasA5 LYS 27 HD2 0.04 -0.11 -0.75 -0.04 1.69 0.83 2dasA5 LYS 27 HD3 0.03 0.06 -0.46 -0.04 1.68 1.27 2dasA5 LYS 27 HE2 0.03 -0.02 -0.14 -0.04 2.99 2.82 2dasA5 LYS 27 HE3 0.06 0.10 -0.13 -0.04 2.99 2.98 2dasA5 LYS 28 H 0.02 -0.18 0.01 -0.55 8.42 7.71 2dasA5 LYS 28 HA 0.01 0.33 0.75 -0.75 4.32 4.66 2dasA5 LYS 28 HB2 0.02 -0.21 0.04 -0.04 1.87 1.68 2dasA5 LYS 28 HB3 0.02 0.08 -0.12 -0.04 1.79 1.73 2dasA5 LYS 28 HG2 0.01 0.08 -0.01 -0.04 1.46 1.50 2dasA5 LYS 28 HG3 0.02 0.12 -0.21 -0.04 1.46 1.34 2dasA5 LYS 28 HD2 0.02 0.05 -0.04 -0.04 1.69 1.67 2dasA5 LYS 28 HD3 0.03 -0.15 -0.04 -0.04 1.68 1.47 2dasA5 LYS 28 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2dasA5 LYS 28 HE3 0.01 0.06 -0.02 -0.04 2.99 3.00 2dasA5 PRO 29 HA 0.00 0.15 0.41 -0.51 4.44 4.50 2dasA5 PRO 29 HB2 0.00 0.01 0.06 -0.04 2.28 2.32 2dasA5 PRO 29 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2dasA5 PRO 29 HG2 0.01 -0.00 0.14 -0.04 2.03 2.13 2dasA5 PRO 29 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 2dasA5 PRO 29 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 2dasA5 PRO 29 HD3 0.01 0.24 0.20 -0.04 3.65 4.06 2dasA5 LEU 30 H 0.00 0.40 0.36 -0.55 8.37 8.59 2dasA5 LEU 30 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 2dasA5 LEU 30 HB2 0.00 0.01 0.01 -0.04 1.64 1.63 2dasA5 LEU 30 HB3 0.02 0.03 -0.09 -0.04 1.64 1.56 2dasA5 LEU 30 HG 0.01 0.13 0.05 -0.04 1.64 1.79 2dasA5 LEU 30 HD13 0.01 -0.03 -0.37 -0.04 0.93 0.50 2dasA5 LEU 30 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.79 2dasA5 GLN 31 H 0.01 0.12 0.19 -0.55 8.47 8.25 2dasA5 GLN 31 HA 0.00 -0.01 0.33 -0.75 4.36 3.93 2dasA5 GLN 31 HB2 0.01 -0.00 0.15 -0.04 2.15 2.27 2dasA5 GLN 31 HB3 0.01 -0.00 -0.03 -0.04 2.02 1.96 2dasA5 GLN 31 HG2 0.00 -0.02 0.05 -0.04 2.40 2.40 2dasA5 GLN 31 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 2dasA5 GLN 31 HE21 0.00 -0.10 -0.13 -0.04 6.97 6.70 2dasA5 GLN 31 HE22 0.00 0.16 -0.01 -0.04 7.69 7.80 2dasA5 LYS 32 H 0.00 0.07 0.17 -0.55 8.42 8.11 2dasA5 LYS 32 HA -0.00 -0.01 0.42 -0.75 4.32 3.97 2dasA5 LYS 32 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.98 2dasA5 LYS 32 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 2dasA5 LYS 32 HG2 -0.00 0.00 0.12 -0.04 1.46 1.54 2dasA5 LYS 32 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.53 2dasA5 LYS 32 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2dasA5 LYS 32 HD3 -0.00 0.04 0.06 -0.04 1.68 1.73 2dasA5 LYS 32 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.99 2dasA5 LYS 32 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2dasA5 GLY 33 H -0.00 0.07 0.22 -0.55 8.43 8.17 2dasA5 GLY 33 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 2dasA5 GLY 33 HA3 -0.00 0.12 0.66 -0.51 4.01 4.27 2dasA5 GLN 34 H -0.00 0.02 0.06 -0.55 8.47 8.00 2dasA5 GLN 34 HA 0.00 0.19 0.82 -0.75 4.36 4.62 2dasA5 GLN 34 HB2 0.02 -0.10 0.13 -0.04 2.15 2.15 2dasA5 GLN 34 HB3 0.01 0.25 -0.06 -0.04 2.02 2.17 2dasA5 GLN 34 HG2 0.02 0.11 -0.33 -0.04 2.40 2.16 2dasA5 GLN 34 HG3 0.02 -0.15 -0.15 -0.04 2.39 2.07 2dasA5 GLN 34 HE21 -0.00 -0.20 -0.08 -0.04 6.97 6.64 2dasA5 GLN 34 HE22 0.00 0.78 -0.46 -0.04 7.69 7.98 2dasA5 THR 35 H 0.01 0.14 0.15 -0.55 8.28 8.03 2dasA5 THR 35 HA -0.03 0.14 0.84 -0.75 4.39 4.57 2dasA5 THR 35 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 2dasA5 THR 35 HG23 -0.13 0.02 -0.07 -0.04 1.22 1.00 2dasA5 ALA 36 H -0.06 0.18 0.19 -0.55 8.40 8.16 2dasA5 ALA 36 HA 0.16 0.32 0.91 -0.75 4.34 4.97 2dasA5 ALA 36 HB3 0.04 -0.00 -0.07 -0.04 1.41 1.35 2dasA5 TYR 37 H 0.33 0.34 0.20 -0.55 8.29 8.61 2dasA5 TYR 37 HA 0.06 0.20 0.96 -0.75 4.56 5.03 2dasA5 TYR 37 HB2 0.16 -0.09 0.01 -0.04 3.06 3.10 2dasA5 TYR 37 HB3 0.08 0.08 -0.10 -0.04 2.98 3.00 2dasA5 TYR 37 HD2 0.04 0.06 -0.27 -0.04 7.15 6.94 2dasA5 TYR 37 HE2 0.02 0.09 -0.08 -0.04 6.85 6.84 2dasA5 GLN 38 H 0.07 0.22 0.12 -0.55 8.47 8.33 2dasA5 GLN 38 HA 0.10 0.22 0.85 -0.75 4.36 4.78 2dasA5 GLN 38 HB2 0.02 0.00 -0.03 -0.04 2.15 2.09 2dasA5 GLN 38 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2dasA5 GLN 38 HG2 -0.01 0.01 -0.13 -0.04 2.40 2.24 2dasA5 GLN 38 HG3 0.00 0.02 -0.11 -0.04 2.39 2.26 2dasA5 GLN 38 HE21 0.01 0.03 -0.26 -0.04 6.97 6.71 2dasA5 GLN 38 HE22 0.03 0.03 -0.73 -0.04 7.69 6.98 2dasA5 ARG 39 H 0.12 0.26 0.09 -0.55 8.46 8.38 2dasA5 ARG 39 HA 0.09 0.18 0.97 -0.75 4.34 4.83 2dasA5 ARG 39 HB2 0.20 0.00 -0.05 -0.04 1.90 2.01 2dasA5 ARG 39 HB3 0.17 -0.03 0.19 -0.04 1.80 2.08 2dasA5 ARG 39 HG2 0.09 0.05 -0.01 -0.04 1.67 1.76 2dasA5 ARG 39 HG3 0.08 0.10 -0.03 -0.04 1.67 1.78 2dasA5 ARG 39 HD2 0.08 0.02 0.08 -0.04 3.22 3.36 2dasA5 ARG 39 HD3 0.08 -0.05 -0.09 -0.04 3.22 3.12 2dasA5 LYS 40 H 0.05 0.19 0.04 -0.55 8.42 8.15 2dasA5 LYS 40 HA 0.02 -0.03 0.35 -0.75 4.32 3.91 2dasA5 LYS 40 HB2 0.02 0.03 0.06 -0.04 1.87 1.95 2dasA5 LYS 40 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 2dasA5 LYS 40 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 2dasA5 LYS 40 HG3 0.03 0.05 -0.13 -0.04 1.46 1.37 2dasA5 LYS 40 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 2dasA5 LYS 40 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 2dasA5 LYS 40 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2dasA5 LYS 40 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 2dasA5 GLY 41 H 0.02 0.10 0.13 -0.55 8.43 8.13 2dasA5 GLY 41 HA2 0.02 0.02 0.40 -0.51 4.01 3.94 2dasA5 GLY 41 HA3 0.04 0.21 0.68 -0.51 4.01 4.43 2dasA5 SER 42 H 0.07 0.53 -0.49 -0.55 8.46 8.02 2dasA5 SER 42 HA 0.11 0.17 0.54 -0.75 4.49 4.55 2dasA5 SER 42 HB2 0.16 0.04 0.07 -0.04 3.95 4.17 2dasA5 SER 42 HB3 0.14 -0.06 0.13 -0.04 3.93 4.09 2dasA5 ALA 43 H 0.01 0.11 -0.07 -0.55 8.40 7.90 2dasA5 ALA 43 HA -0.08 -0.07 0.22 -0.75 4.34 3.65 2dasA5 ALA 43 HB3 -0.13 0.06 -0.08 -0.04 1.41 1.22 2dasA5 HIS 44 H -0.03 0.07 -0.12 -0.55 8.41 7.79 2dasA5 HIS 44 HA -0.22 0.12 0.76 -0.75 4.63 4.53 2dasA5 HIS 44 HB2 -0.29 -0.02 -0.14 -0.04 3.26 2.77 2dasA5 HIS 44 HB3 -0.74 0.00 -0.05 -0.04 3.20 2.37 2dasA5 HIS 44 HD2 -0.04 0.06 -0.07 -0.04 6.97 6.87 2dasA5 HIS 44 HE1 -0.07 -0.04 0.05 -0.04 7.75 7.64 2dasA5 LEU 45 H -0.18 0.18 0.13 -0.55 8.37 7.95 2dasA5 LEU 45 HA -0.11 0.25 0.69 -0.75 4.35 4.43 2dasA5 LEU 45 HB2 -0.11 0.04 0.01 -0.04 1.64 1.54 2dasA5 LEU 45 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 2dasA5 LEU 45 HG -0.07 0.01 -0.09 -0.04 1.64 1.45 2dasA5 LEU 45 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 2dasA5 LEU 45 HD23 -0.02 -0.01 -0.22 -0.04 0.89 0.60 2dasA5 PHE 46 H 0.12 0.22 0.26 -0.55 8.34 8.38 2dasA5 PHE 46 HA -0.02 -0.04 0.92 -0.75 4.62 4.73 2dasA5 PHE 46 HB2 0.05 0.07 0.08 -0.04 3.15 3.31 2dasA5 PHE 46 HB3 -0.03 -0.13 0.12 -0.04 3.06 2.98 2dasA5 PHE 46 HD2 -0.04 -0.05 -0.08 -0.04 7.28 7.07 2dasA5 PHE 46 HE2 -0.25 0.07 -0.21 -0.04 7.38 6.96 2dasA5 PHE 46 HZ -0.68 0.09 -0.11 -0.04 7.32 6.58 2dasA5 CYS 47 H 0.17 0.04 0.22 -0.55 8.50 8.38 2dasA5 CYS 47 HA 0.12 0.22 0.59 -0.75 4.58 4.76 2dasA5 CYS 47 HB2 0.06 0.12 0.09 -0.04 2.97 3.19 2dasA5 CYS 47 HB3 0.06 -0.08 0.15 -0.04 2.97 3.06 2dasA5 SER 48 H 0.06 0.02 0.06 -0.55 8.46 8.06 2dasA5 SER 48 HA -0.11 0.28 0.52 -0.75 4.49 4.43 2dasA5 SER 48 HB2 0.01 0.15 -0.27 -0.04 3.95 3.80 2dasA5 SER 48 HB3 -0.07 -0.13 -0.04 -0.04 3.93 3.65 2dasA5 THR 49 H -0.50 0.26 0.13 -0.55 8.28 7.63 2dasA5 THR 49 HA -0.54 0.12 0.42 -0.75 4.39 3.64 2dasA5 THR 49 HB -0.21 0.08 0.01 -0.04 4.32 4.16 2dasA5 THR 49 HG23 -0.48 0.04 0.03 -0.04 1.22 0.77 2dasA5 THR 50 H -0.16 0.12 -0.06 -0.55 8.28 7.64 2dasA5 THR 50 HA -0.09 0.12 0.32 -0.75 4.39 3.97 2dasA5 THR 50 HB -0.06 -0.08 -0.01 -0.04 4.32 4.14 2dasA5 THR 50 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 2dasA5 CYS 51 H -0.13 0.01 -0.60 -0.55 8.50 7.24 2dasA5 CYS 51 HA -0.05 0.17 0.54 -0.75 4.58 4.49 2dasA5 CYS 51 HB2 0.02 -0.05 0.14 -0.04 2.97 3.04 2dasA5 CYS 51 HB3 0.15 0.02 -0.02 -0.04 2.97 3.09 2dasA5 LEU 52 H -0.40 0.31 0.06 -0.55 8.37 7.80 2dasA5 LEU 52 HA -2.14 0.04 0.29 -0.75 4.35 1.78 2dasA5 LEU 52 HB2 -0.39 -0.05 0.07 -0.04 1.64 1.23 2dasA5 LEU 52 HB3 -0.36 0.01 0.19 -0.04 1.64 1.45 2dasA5 LEU 52 HG -0.23 0.07 -0.26 -0.04 1.64 1.17 2dasA5 LEU 52 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 2dasA5 LEU 52 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 2dasA5 SER 53 H -0.25 0.49 -0.31 -0.55 8.46 7.85 2dasA5 SER 53 HA -0.10 0.10 0.53 -0.75 4.49 4.27 2dasA5 SER 53 HB2 -0.06 0.02 -0.03 -0.04 3.95 3.83 2dasA5 SER 53 HB3 -0.10 -0.05 0.00 -0.04 3.93 3.75 2dasA5 SER 54 H -0.10 0.31 -0.05 -0.55 8.46 8.08 2dasA5 SER 54 HA -0.04 -0.02 0.36 -0.75 4.49 4.04 2dasA5 SER 54 HB2 -0.03 0.02 0.21 -0.04 3.95 4.10 2dasA5 SER 54 HB3 -0.02 -0.09 0.27 -0.04 3.93 4.05 2dasA5 PHE 55 H 0.03 0.64 -0.31 -0.55 8.34 8.14 2dasA5 PHE 55 HA 0.00 0.02 0.24 -0.75 4.62 4.13 2dasA5 PHE 55 HB2 0.03 -0.09 -0.04 -0.04 3.15 3.01 2dasA5 PHE 55 HB3 -0.08 0.09 -0.06 -0.04 3.06 2.97 2dasA5 PHE 55 HD2 0.13 -0.04 -0.08 -0.04 7.28 7.24 2dasA5 PHE 55 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.34 2dasA5 PHE 55 HZ -0.07 -0.03 -0.02 -0.04 7.32 7.16 2dasA5 SER 56 H 0.05 0.32 -0.36 -0.55 8.46 7.92 2dasA5 SER 56 HA 0.04 -0.06 0.30 -0.75 4.49 4.01 2dasA5 SER 56 HB2 0.01 -0.04 0.18 -0.04 3.95 4.06 2dasA5 SER 56 HB3 -0.02 0.02 0.09 -0.04 3.93 3.97 2dasA5 SER 57 H -0.06 0.36 -0.34 -0.55 8.46 7.87 2dasA5 SER 57 HA -0.07 -0.00 0.67 -0.75 4.49 4.34 2dasA5 SER 57 HB2 -0.04 -0.08 0.10 -0.04 3.95 3.89 2dasA5 SER 57 HB3 -0.05 0.03 0.22 -0.04 3.93 4.09 2dasA5 GLY 58 H -0.11 0.30 0.31 -0.55 8.43 8.39 2dasA5 GLY 58 HA2 -0.11 -0.05 0.33 -0.51 4.01 3.67 2dasA5 GLY 58 HA3 -0.22 0.16 0.42 -0.51 4.01 3.85 2dasA5 PRO 59 HA -0.06 0.04 0.44 -0.51 4.44 4.35 2dasA5 PRO 59 HB2 -0.04 -0.01 0.19 -0.04 2.28 2.38 2dasA5 PRO 59 HB3 -0.04 0.00 0.13 -0.04 2.02 2.07 2dasA5 PRO 59 HG2 -0.08 0.05 0.15 -0.04 2.03 2.11 2dasA5 PRO 59 HG3 -0.05 0.01 0.11 -0.04 2.03 2.07 2dasA5 PRO 59 HD2 -0.16 0.18 0.18 -0.04 3.68 3.85 2dasA5 PRO 59 HD3 -0.08 0.09 0.18 -0.04 3.65 3.79 2dasA5 SER 60 H -0.06 0.43 0.29 -0.55 8.46 8.57 2dasA5 SER 60 HA -0.00 0.08 0.89 -0.75 4.49 4.71 2dasA5 SER 60 HB2 0.04 -0.10 -0.05 -0.04 3.95 3.79 2dasA5 SER 60 HB3 -0.14 0.08 -0.21 -0.04 3.93 3.62 2dasA5 SER 61 H 0.02 0.16 0.06 -0.55 8.46 8.16 2dasA5 SER 61 HA 0.01 0.12 0.51 -0.75 4.49 4.37 2dasA5 SER 61 HB2 0.01 0.01 0.08 -0.04 3.95 4.02 2dasA5 SER 61 HB3 0.03 -0.05 0.14 -0.04 3.93 4.00 2dasA5 GLY 62 H 0.05 0.06 -0.04 -0.55 8.43 7.95 2dasA5 GLY 62 HA2 0.03 0.24 0.64 -0.51 4.01 4.41 2dasA5 GLY 62 HA3 0.04 0.03 0.16 -0.51 4.01 3.73