============================================================================= 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 3.223 -12.106 -10.435 -99.200 -91.000 HIS 44 0.900 -6.652 -3.349 -4.390 -99.200 -91.000 PHE 46 1.000 -2.538 -9.389 -5.139 -99.200 -91.000 PHE 55 1.000 -6.338 -9.295 -0.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA13 GLY 1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.58 2dasA13 GLY 1 HA3 0.00 -0.02 0.20 -0.51 4.01 3.68 2dasA13 SER 2 H 0.00 0.08 0.10 -0.55 8.46 8.09 2dasA13 SER 2 HA 0.00 0.20 0.86 -0.75 4.49 4.79 2dasA13 SER 2 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2dasA13 SER 2 HB3 0.00 0.04 -0.05 -0.04 3.93 3.89 2dasA13 SER 3 H 0.00 -0.02 0.13 -0.55 8.46 8.03 2dasA13 SER 3 HA 0.00 0.25 0.95 -0.75 4.49 4.94 2dasA13 SER 3 HB2 0.00 0.09 -0.02 -0.04 3.95 3.99 2dasA13 SER 3 HB3 0.00 0.05 -0.06 -0.04 3.93 3.89 2dasA13 GLY 4 H 0.00 -0.03 0.08 -0.55 8.43 7.94 2dasA13 GLY 4 HA2 0.00 -0.12 0.40 -0.51 4.01 3.78 2dasA13 GLY 4 HA3 0.00 0.30 0.90 -0.51 4.01 4.71 2dasA13 SER 5 H 0.00 0.04 0.17 -0.55 8.46 8.12 2dasA13 SER 5 HA 0.00 0.13 0.52 -0.75 4.49 4.39 2dasA13 SER 5 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 2dasA13 SER 5 HB3 0.00 -0.02 0.13 -0.04 3.93 3.99 2dasA13 SER 6 H 0.00 -0.09 0.01 -0.55 8.46 7.83 2dasA13 SER 6 HA 0.00 0.02 0.32 -0.75 4.49 4.08 2dasA13 SER 6 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 2dasA13 SER 6 HB3 0.00 0.04 -0.00 -0.04 3.93 3.93 2dasA13 GLY 7 H 0.00 0.16 0.21 -0.55 8.43 8.25 2dasA13 GLY 7 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 2dasA13 GLY 7 HA3 0.00 0.17 0.42 -0.51 4.01 4.09 2dasA13 GLN 8 H 0.00 0.20 0.17 -0.55 8.47 8.29 2dasA13 GLN 8 HA 0.00 0.21 0.92 -0.75 4.36 4.74 2dasA13 GLN 8 HB2 0.00 -0.05 -0.01 -0.04 2.15 2.05 2dasA13 GLN 8 HB3 0.00 0.10 -0.03 -0.04 2.02 2.05 2dasA13 GLN 8 HG2 0.00 0.05 0.07 -0.04 2.40 2.48 2dasA13 GLN 8 HG3 0.00 -0.06 -0.22 -0.04 2.39 2.08 2dasA13 GLN 8 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 2dasA13 GLN 8 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2dasA13 PRO 9 HA 0.00 0.06 0.47 -0.51 4.44 4.47 2dasA13 PRO 9 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2dasA13 PRO 9 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2dasA13 PRO 9 HG2 0.00 0.03 0.17 -0.04 2.03 2.19 2dasA13 PRO 9 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2dasA13 PRO 9 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2dasA13 PRO 9 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2dasA13 THR 10 H 0.00 0.25 0.31 -0.55 8.28 8.29 2dasA13 THR 10 HA 0.00 0.17 0.91 -0.75 4.39 4.72 2dasA13 THR 10 HB 0.00 -0.03 -0.01 -0.04 4.32 4.24 2dasA13 THR 10 HG23 0.00 0.05 -0.25 -0.04 1.22 0.97 2dasA13 ALA 11 H 0.00 0.21 0.08 -0.55 8.40 8.16 2dasA13 ALA 11 HA 0.00 0.15 0.89 -0.75 4.34 4.63 2dasA13 ALA 11 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 2dasA13 GLN 12 H 0.00 0.26 0.04 -0.55 8.47 8.23 2dasA13 GLN 12 HA 0.00 0.08 0.61 -0.75 4.36 4.30 2dasA13 GLN 12 HB2 0.00 0.02 -0.02 -0.04 2.15 2.10 2dasA13 GLN 12 HB3 0.01 0.10 -0.14 -0.04 2.02 1.95 2dasA13 GLN 12 HG2 0.00 -0.07 -0.14 -0.04 2.40 2.15 2dasA13 GLN 12 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 2dasA13 GLN 12 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 2dasA13 GLN 12 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2dasA13 GLN 13 H 0.00 0.25 0.12 -0.55 8.47 8.30 2dasA13 GLN 13 HA 0.00 0.17 0.82 -0.75 4.36 4.59 2dasA13 GLN 13 HB2 0.00 0.00 0.01 -0.04 2.15 2.12 2dasA13 GLN 13 HB3 0.00 0.03 -0.16 -0.04 2.02 1.85 2dasA13 GLN 13 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 2dasA13 GLN 13 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 2dasA13 GLN 13 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 2dasA13 GLN 13 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2dasA13 GLN 14 H 0.00 0.25 0.04 -0.55 8.47 8.22 2dasA13 GLN 14 HA 0.00 0.02 0.49 -0.75 4.36 4.11 2dasA13 GLN 14 HB2 0.00 0.17 -0.20 -0.04 2.15 2.08 2dasA13 GLN 14 HB3 0.00 -0.00 -0.10 -0.04 2.02 1.87 2dasA13 GLN 14 HG2 -0.00 -0.05 -0.43 -0.04 2.40 1.87 2dasA13 GLN 14 HG3 -0.00 -0.05 0.00 -0.04 2.39 2.30 2dasA13 GLN 14 HE21 -0.00 0.29 0.03 -0.04 6.97 7.25 2dasA13 GLN 14 HE22 -0.00 -0.05 0.02 -0.04 7.69 7.62 2dasA13 LEU 15 H -0.00 0.12 0.13 -0.55 8.37 8.07 2dasA13 LEU 15 HA -0.00 0.22 0.86 -0.75 4.35 4.68 2dasA13 LEU 15 HB2 -0.00 0.04 0.08 -0.04 1.64 1.72 2dasA13 LEU 15 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2dasA13 LEU 15 HG -0.00 -0.09 0.10 -0.04 1.64 1.61 2dasA13 LEU 15 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.73 2dasA13 LEU 15 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2dasA13 THR 16 H -0.00 0.01 0.07 -0.55 8.28 7.81 2dasA13 THR 16 HA -0.00 0.17 0.93 -0.75 4.39 4.74 2dasA13 THR 16 HB -0.00 0.02 -0.05 -0.04 4.32 4.24 2dasA13 THR 16 HG23 -0.00 -0.02 0.07 -0.04 1.22 1.23 2dasA13 LYS 17 H -0.00 0.13 0.05 -0.55 8.42 8.03 2dasA13 LYS 17 HA -0.00 0.07 0.35 -0.75 4.32 3.98 2dasA13 LYS 17 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.81 2dasA13 LYS 17 HB3 -0.01 0.10 0.03 -0.04 1.79 1.87 2dasA13 LYS 17 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 2dasA13 LYS 17 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 2dasA13 LYS 17 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 2dasA13 LYS 17 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2dasA13 LYS 17 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2dasA13 LYS 17 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 2dasA13 PRO 18 HA -0.01 0.03 0.46 -0.51 4.44 4.41 2dasA13 PRO 18 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 2dasA13 PRO 18 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2dasA13 PRO 18 HG2 -0.01 0.04 0.17 -0.04 2.03 2.19 2dasA13 PRO 18 HG3 -0.01 0.04 0.10 -0.04 2.03 2.13 2dasA13 PRO 18 HD2 -0.01 0.07 0.20 -0.04 3.68 3.91 2dasA13 PRO 18 HD3 -0.00 0.14 0.19 -0.04 3.65 3.94 2dasA13 ALA 19 H -0.01 0.16 0.12 -0.55 8.40 8.12 2dasA13 ALA 19 HA -0.01 0.21 0.83 -0.75 4.34 4.62 2dasA13 ALA 19 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 2dasA13 LYS 20 H -0.01 0.29 -0.33 -0.55 8.42 7.81 2dasA13 LYS 20 HA -0.01 0.11 0.43 -0.75 4.32 4.10 2dasA13 LYS 20 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 2dasA13 LYS 20 HB3 -0.01 0.12 -0.27 -0.04 1.79 1.59 2dasA13 LYS 20 HG2 -0.01 -0.08 -0.23 -0.04 1.46 1.09 2dasA13 LYS 20 HG3 -0.01 0.04 -0.27 -0.04 1.46 1.17 2dasA13 LYS 20 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.58 2dasA13 LYS 20 HD3 -0.01 0.00 -0.14 -0.04 1.68 1.49 2dasA13 LYS 20 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.82 2dasA13 LYS 20 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2dasA13 ILE 21 H -0.01 0.26 0.17 -0.55 8.25 8.12 2dasA13 ILE 21 HA -0.03 0.16 0.77 -0.75 4.18 4.33 2dasA13 ILE 21 HB -0.02 0.08 0.00 -0.04 1.89 1.91 2dasA13 ILE 21 HG12 -0.02 0.11 -0.72 -0.04 1.49 0.81 2dasA13 ILE 21 HG13 -0.02 -0.00 -0.15 -0.04 1.21 0.99 2dasA13 ILE 21 HG23 -0.04 -0.04 -0.09 -0.04 0.93 0.72 2dasA13 ILE 21 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.81 2dasA13 THR 22 H -0.05 0.26 0.13 -0.55 8.28 8.07 2dasA13 THR 22 HA -0.03 0.28 0.80 -0.75 4.39 4.69 2dasA13 THR 22 HB -0.04 -0.04 -0.25 -0.04 4.32 3.94 2dasA13 THR 22 HG23 -0.02 0.02 -0.41 -0.04 1.22 0.77 2dasA13 CYS 23 H -0.04 0.46 0.22 -0.55 8.50 8.60 2dasA13 CYS 23 HA -0.13 0.13 0.34 -0.75 4.58 4.16 2dasA13 CYS 23 HB2 0.01 0.16 0.19 -0.04 2.97 3.29 2dasA13 CYS 23 HB3 -0.01 -0.25 0.27 -0.04 2.97 2.93 2dasA13 ALA 24 H -0.55 0.42 0.34 -0.55 8.40 8.07 2dasA13 ALA 24 HA -0.39 0.19 0.58 -0.75 4.34 3.97 2dasA13 ALA 24 HB3 -1.03 0.01 0.19 -0.04 1.41 0.55 2dasA13 ASN 25 H -0.09 -0.25 -0.84 -0.55 8.53 6.80 2dasA13 ASN 25 HA 0.04 0.36 0.87 -0.75 4.76 5.28 2dasA13 ASN 25 HB2 0.25 -0.03 -0.18 -0.04 2.88 2.88 2dasA13 ASN 25 HB3 0.09 -0.21 0.10 -0.04 2.79 2.74 2dasA13 ASN 25 HD21 0.06 -0.07 -0.20 -0.04 7.03 6.78 2dasA13 ASN 25 HD22 0.07 0.09 -0.08 -0.04 7.74 7.78 2dasA13 CYS 26 H 0.03 -0.09 0.11 -0.55 8.50 8.00 2dasA13 CYS 26 HA 0.02 0.28 0.65 -0.75 4.58 4.78 2dasA13 CYS 26 HB2 0.01 0.11 0.06 -0.04 2.97 3.10 2dasA13 CYS 26 HB3 0.02 0.02 0.05 -0.04 2.97 3.02 2dasA13 LYS 27 H -0.03 -0.15 -0.17 -0.55 8.42 7.51 2dasA13 LYS 27 HA -0.05 0.26 0.26 -0.75 4.32 4.04 2dasA13 LYS 27 HB2 -0.01 0.25 -0.05 -0.04 1.87 2.03 2dasA13 LYS 27 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.85 2dasA13 LYS 27 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.30 2dasA13 LYS 27 HG3 -0.05 0.07 -0.09 -0.04 1.46 1.35 2dasA13 LYS 27 HD2 -0.02 -0.28 -0.87 -0.04 1.69 0.49 2dasA13 LYS 27 HD3 0.01 0.05 -0.40 -0.04 1.68 1.31 2dasA13 LYS 27 HE2 -0.01 -0.03 -0.17 -0.04 2.99 2.74 2dasA13 LYS 27 HE3 0.05 0.16 -0.13 -0.04 2.99 3.03 2dasA13 LYS 28 H -0.01 -0.17 0.02 -0.55 8.42 7.70 2dasA13 LYS 28 HA -0.00 0.33 0.80 -0.75 4.32 4.69 2dasA13 LYS 28 HB2 0.01 -0.22 0.05 -0.04 1.87 1.66 2dasA13 LYS 28 HB3 0.01 0.10 -0.10 -0.04 1.79 1.76 2dasA13 LYS 28 HG2 0.00 0.09 0.00 -0.04 1.46 1.52 2dasA13 LYS 28 HG3 0.00 0.09 -0.21 -0.04 1.46 1.30 2dasA13 LYS 28 HD2 0.01 0.05 -0.04 -0.04 1.69 1.67 2dasA13 LYS 28 HD3 0.01 -0.15 -0.03 -0.04 1.68 1.47 2dasA13 LYS 28 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 2dasA13 LYS 28 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 2dasA13 PRO 29 HA -0.01 0.23 0.56 -0.51 4.44 4.71 2dasA13 PRO 29 HB2 -0.00 0.01 0.08 -0.04 2.28 2.32 2dasA13 PRO 29 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2dasA13 PRO 29 HG2 0.00 -0.01 0.18 -0.04 2.03 2.16 2dasA13 PRO 29 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 2dasA13 PRO 29 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2dasA13 PRO 29 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 2dasA13 LEU 30 H -0.01 0.38 0.30 -0.55 8.37 8.50 2dasA13 LEU 30 HA 0.01 0.05 0.79 -0.75 4.35 4.44 2dasA13 LEU 30 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.64 2dasA13 LEU 30 HB3 0.02 0.13 0.09 -0.04 1.64 1.84 2dasA13 LEU 30 HG -0.00 0.18 -0.00 -0.04 1.64 1.78 2dasA13 LEU 30 HD13 -0.00 -0.01 -0.28 -0.04 0.93 0.60 2dasA13 LEU 30 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.78 2dasA13 GLN 31 H 0.01 0.09 0.19 -0.55 8.47 8.21 2dasA13 GLN 31 HA -0.00 0.17 0.54 -0.75 4.36 4.31 2dasA13 GLN 31 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 2dasA13 GLN 31 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2dasA13 GLN 31 HG2 0.00 0.05 -0.01 -0.04 2.40 2.41 2dasA13 GLN 31 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 2dasA13 GLN 31 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 2dasA13 GLN 31 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2dasA13 LYS 32 H -0.00 0.17 0.10 -0.55 8.42 8.13 2dasA13 LYS 32 HA -0.01 0.14 0.55 -0.75 4.32 4.25 2dasA13 LYS 32 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 2dasA13 LYS 32 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 2dasA13 LYS 32 HG2 -0.00 -0.04 0.19 -0.04 1.46 1.57 2dasA13 LYS 32 HG3 -0.00 0.04 0.10 -0.04 1.46 1.55 2dasA13 LYS 32 HD2 -0.00 0.05 0.06 -0.04 1.69 1.75 2dasA13 LYS 32 HD3 -0.00 -0.04 0.12 -0.04 1.68 1.71 2dasA13 LYS 32 HE2 -0.00 0.02 0.06 -0.04 2.99 3.02 2dasA13 LYS 32 HE3 -0.00 -0.04 0.07 -0.04 2.99 2.97 2dasA13 GLY 33 H -0.00 0.39 -0.00 -0.55 8.43 8.27 2dasA13 GLY 33 HA2 -0.01 0.04 0.26 -0.51 4.01 3.80 2dasA13 GLY 33 HA3 -0.00 0.15 0.59 -0.51 4.01 4.25 2dasA13 GLN 34 H 0.00 0.06 -0.18 -0.55 8.47 7.81 2dasA13 GLN 34 HA 0.01 0.04 0.34 -0.75 4.36 4.00 2dasA13 GLN 34 HB2 0.02 -0.02 0.21 -0.04 2.15 2.31 2dasA13 GLN 34 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 2dasA13 GLN 34 HG2 0.01 -0.06 0.07 -0.04 2.40 2.38 2dasA13 GLN 34 HG3 0.01 0.03 0.09 -0.04 2.39 2.48 2dasA13 GLN 34 HE21 0.02 0.01 0.04 -0.04 6.97 6.99 2dasA13 GLN 34 HE22 0.01 0.01 0.02 -0.04 7.69 7.70 2dasA13 THR 35 H 0.02 0.18 0.03 -0.55 8.28 7.96 2dasA13 THR 35 HA -0.01 0.13 0.42 -0.75 4.39 4.18 2dasA13 THR 35 HB 0.06 0.19 -0.03 -0.04 4.32 4.51 2dasA13 THR 35 HG23 0.13 -0.04 -0.06 -0.04 1.22 1.20 2dasA13 ALA 36 H -0.10 0.21 0.12 -0.55 8.40 8.09 2dasA13 ALA 36 HA 0.15 0.29 0.58 -0.75 4.34 4.61 2dasA13 ALA 36 HB3 0.01 0.03 -0.05 -0.04 1.41 1.35 2dasA13 TYR 37 H 0.33 0.20 0.24 -0.55 8.29 8.50 2dasA13 TYR 37 HA 0.06 0.23 0.96 -0.75 4.56 5.05 2dasA13 TYR 37 HB2 0.18 -0.12 -0.08 -0.04 3.06 3.00 2dasA13 TYR 37 HB3 0.09 0.06 -0.11 -0.04 2.98 2.98 2dasA13 TYR 37 HD2 0.05 0.07 -0.30 -0.04 7.15 6.93 2dasA13 TYR 37 HE2 0.02 0.14 -0.03 -0.04 6.85 6.94 2dasA13 GLN 38 H 0.12 0.22 0.09 -0.55 8.47 8.34 2dasA13 GLN 38 HA 0.19 0.24 0.79 -0.75 4.36 4.82 2dasA13 GLN 38 HB2 0.05 -0.04 -0.24 -0.04 2.15 1.89 2dasA13 GLN 38 HB3 0.04 -0.07 0.01 -0.04 2.02 1.96 2dasA13 GLN 38 HG2 0.05 0.06 -0.21 -0.04 2.40 2.26 2dasA13 GLN 38 HG3 0.06 0.13 -0.10 -0.04 2.39 2.44 2dasA13 GLN 38 HE21 0.01 0.12 -0.03 -0.04 6.97 7.03 2dasA13 GLN 38 HE22 -0.01 -0.10 -0.02 -0.04 7.69 7.52 2dasA13 ARG 39 H 0.17 0.20 0.03 -0.55 8.46 8.31 2dasA13 ARG 39 HA 0.08 0.07 0.66 -0.75 4.34 4.40 2dasA13 ARG 39 HB2 0.15 0.00 0.07 -0.04 1.90 2.08 2dasA13 ARG 39 HB3 0.08 0.10 -0.01 -0.04 1.80 1.93 2dasA13 ARG 39 HG2 0.06 0.00 0.01 -0.04 1.67 1.71 2dasA13 ARG 39 HG3 0.10 -0.07 -0.12 -0.04 1.67 1.54 2dasA13 ARG 39 HD2 0.09 0.01 -0.06 -0.04 3.22 3.23 2dasA13 ARG 39 HD3 0.06 0.04 -0.03 -0.04 3.22 3.25 2dasA13 LYS 40 H 0.05 0.08 0.16 -0.55 8.42 8.15 2dasA13 LYS 40 HA 0.03 0.05 0.37 -0.75 4.32 4.02 2dasA13 LYS 40 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 2dasA13 LYS 40 HB3 0.03 0.01 0.16 -0.04 1.79 1.94 2dasA13 LYS 40 HG2 0.03 -0.05 0.12 -0.04 1.46 1.52 2dasA13 LYS 40 HG3 0.03 0.02 -0.05 -0.04 1.46 1.43 2dasA13 LYS 40 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2dasA13 LYS 40 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 2dasA13 LYS 40 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2dasA13 LYS 40 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2dasA13 GLY 41 H 0.02 0.13 0.12 -0.55 8.43 8.16 2dasA13 GLY 41 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 2dasA13 GLY 41 HA3 0.03 0.11 0.59 -0.51 4.01 4.22 2dasA13 SER 42 H 0.06 0.36 -0.78 -0.55 8.46 7.56 2dasA13 SER 42 HA 0.05 0.01 0.54 -0.75 4.49 4.33 2dasA13 SER 42 HB2 0.19 -0.08 0.06 -0.04 3.95 4.08 2dasA13 SER 42 HB3 0.13 0.01 0.03 -0.04 3.93 4.06 2dasA13 ALA 43 H -0.11 0.02 0.21 -0.55 8.40 7.97 2dasA13 ALA 43 HA -0.04 0.21 0.77 -0.75 4.34 4.52 2dasA13 ALA 43 HB3 -0.15 0.00 0.05 -0.04 1.41 1.27 2dasA13 HIS 44 H -0.41 -0.06 0.14 -0.55 8.41 7.54 2dasA13 HIS 44 HA -0.15 -0.01 0.40 -0.75 4.63 4.12 2dasA13 HIS 44 HB2 -0.07 -0.02 0.07 -0.04 3.26 3.21 2dasA13 HIS 44 HB3 -0.37 0.06 0.12 -0.04 3.20 2.96 2dasA13 HIS 44 HD2 -0.08 0.03 0.09 -0.04 6.97 6.95 2dasA13 HIS 44 HE1 0.07 0.03 0.06 -0.04 7.75 7.86 2dasA13 LEU 45 H -0.20 0.05 0.24 -0.55 8.37 7.91 2dasA13 LEU 45 HA -0.03 0.49 0.99 -0.75 4.35 5.05 2dasA13 LEU 45 HB2 -0.10 -0.05 0.05 -0.04 1.64 1.50 2dasA13 LEU 45 HB3 -0.02 -0.10 0.14 -0.04 1.64 1.62 2dasA13 LEU 45 HG -0.05 0.20 -0.10 -0.04 1.64 1.66 2dasA13 LEU 45 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2dasA13 LEU 45 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2dasA13 PHE 46 H 0.15 0.21 0.33 -0.55 8.34 8.48 2dasA13 PHE 46 HA -0.03 -0.07 0.81 -0.75 4.62 4.58 2dasA13 PHE 46 HB2 0.04 0.05 -0.06 -0.04 3.15 3.15 2dasA13 PHE 46 HB3 -0.06 -0.17 0.09 -0.04 3.06 2.88 2dasA13 PHE 46 HD2 -0.03 -0.06 -0.18 -0.04 7.28 6.97 2dasA13 PHE 46 HE2 -0.20 0.10 -0.23 -0.04 7.38 7.00 2dasA13 PHE 46 HZ 0.09 0.07 -0.07 -0.04 7.32 7.36 2dasA13 CYS 47 H 0.16 0.03 0.20 -0.55 8.50 8.34 2dasA13 CYS 47 HA 0.12 0.25 0.53 -0.75 4.58 4.73 2dasA13 CYS 47 HB2 0.05 0.12 0.03 -0.04 2.97 3.13 2dasA13 CYS 47 HB3 0.05 -0.06 0.12 -0.04 2.97 3.04 2dasA13 SER 48 H -0.02 0.03 0.10 -0.55 8.46 8.03 2dasA13 SER 48 HA -0.45 0.25 0.52 -0.75 4.49 4.06 2dasA13 SER 48 HB2 -0.08 -0.07 -0.05 -0.04 3.95 3.70 2dasA13 SER 48 HB3 -0.13 -0.01 0.09 -0.04 3.93 3.84 2dasA13 THR 49 H -0.75 0.28 0.10 -0.55 8.28 7.36 2dasA13 THR 49 HA -0.47 0.07 0.33 -0.75 4.39 3.56 2dasA13 THR 49 HB -0.15 0.08 -0.03 -0.04 4.32 4.19 2dasA13 THR 49 HG23 -0.11 0.04 0.04 -0.04 1.22 1.14 2dasA13 THR 50 H -0.17 0.09 -0.23 -0.55 8.28 7.42 2dasA13 THR 50 HA -0.09 0.11 0.29 -0.75 4.39 3.95 2dasA13 THR 50 HB -0.06 0.04 0.06 -0.04 4.32 4.31 2dasA13 THR 50 HG23 -0.07 -0.03 -0.11 -0.04 1.22 0.97 2dasA13 CYS 51 H -0.14 0.16 -0.42 -0.55 8.50 7.55 2dasA13 CYS 51 HA -0.05 0.16 0.54 -0.75 4.58 4.48 2dasA13 CYS 51 HB2 -0.02 -0.05 0.22 -0.04 2.97 3.08 2dasA13 CYS 51 HB3 0.10 -0.01 0.01 -0.04 2.97 3.03 2dasA13 LEU 52 H -0.39 0.31 0.04 -0.55 8.37 7.78 2dasA13 LEU 52 HA -2.19 0.02 0.25 -0.75 4.35 1.67 2dasA13 LEU 52 HB2 -0.45 -0.08 -0.03 -0.04 1.64 1.04 2dasA13 LEU 52 HB3 -0.35 0.05 0.13 -0.04 1.64 1.42 2dasA13 LEU 52 HG -0.26 0.08 -0.37 -0.04 1.64 1.05 2dasA13 LEU 52 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.72 2dasA13 LEU 52 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2dasA13 SER 53 H -0.24 0.45 -0.29 -0.55 8.46 7.84 2dasA13 SER 53 HA -0.11 0.03 0.42 -0.75 4.49 4.08 2dasA13 SER 53 HB2 -0.10 -0.07 0.02 -0.04 3.95 3.76 2dasA13 SER 53 HB3 -0.09 0.05 0.00 -0.04 3.93 3.85 2dasA13 SER 54 H -0.10 0.21 -0.13 -0.55 8.46 7.89 2dasA13 SER 54 HA -0.02 -0.01 0.36 -0.75 4.49 4.06 2dasA13 SER 54 HB2 -0.03 0.23 0.30 -0.04 3.95 4.41 2dasA13 SER 54 HB3 0.02 -0.10 0.18 -0.04 3.93 3.99 2dasA13 PHE 55 H 0.06 0.57 -0.18 -0.55 8.34 8.23 2dasA13 PHE 55 HA 0.01 -0.02 0.35 -0.75 4.62 4.21 2dasA13 PHE 55 HB2 0.12 -0.15 -0.03 -0.04 3.15 3.06 2dasA13 PHE 55 HB3 -0.00 0.04 0.01 -0.04 3.06 3.07 2dasA13 PHE 55 HD2 0.17 -0.07 0.03 -0.04 7.28 7.36 2dasA13 PHE 55 HE2 -0.06 -0.08 0.05 -0.04 7.38 7.25 2dasA13 PHE 55 HZ -0.08 -0.07 0.06 -0.04 7.32 7.18 2dasA13 SER 56 H 0.02 0.24 -0.22 -0.55 8.46 7.95 2dasA13 SER 56 HA -0.05 -0.14 0.34 -0.75 4.49 3.90 2dasA13 SER 56 HB2 -0.04 0.01 0.20 -0.04 3.95 4.08 2dasA13 SER 56 HB3 -0.04 0.05 0.07 -0.04 3.93 3.98 2dasA13 SER 57 H -0.11 0.08 0.17 -0.55 8.46 8.06 2dasA13 SER 57 HA -0.07 0.13 0.93 -0.75 4.49 4.72 2dasA13 SER 57 HB2 -0.10 -0.08 0.08 -0.04 3.95 3.81 2dasA13 SER 57 HB3 -0.17 0.22 0.02 -0.04 3.93 3.96 2dasA13 GLY 58 H -0.04 0.19 -0.06 -0.55 8.43 7.97 2dasA13 GLY 58 HA2 -0.03 0.05 0.42 -0.51 4.01 3.94 2dasA13 GLY 58 HA3 -0.03 0.10 0.45 -0.51 4.01 4.02 2dasA13 PRO 59 HA -0.02 0.11 0.41 -0.51 4.44 4.44 2dasA13 PRO 59 HB2 -0.01 0.03 0.06 -0.04 2.28 2.31 2dasA13 PRO 59 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2dasA13 PRO 59 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 2dasA13 PRO 59 HG3 -0.02 0.06 0.06 -0.04 2.03 2.08 2dasA13 PRO 59 HD2 -0.02 0.13 0.16 -0.04 3.68 3.91 2dasA13 PRO 59 HD3 -0.03 0.12 0.14 -0.04 3.65 3.84 2dasA13 SER 60 H -0.01 0.05 -0.66 -0.55 8.46 7.30 2dasA13 SER 60 HA -0.01 0.17 0.88 -0.75 4.49 4.77 2dasA13 SER 60 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 2dasA13 SER 60 HB3 -0.01 -0.00 -0.00 -0.04 3.93 3.88 2dasA13 SER 61 H -0.01 0.28 -0.04 -0.55 8.46 8.15 2dasA13 SER 61 HA -0.00 0.13 0.83 -0.75 4.49 4.70 2dasA13 SER 61 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 2dasA13 SER 61 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 2dasA13 GLY 62 H -0.00 0.19 -0.02 -0.55 8.43 8.05 2dasA13 GLY 62 HA2 -0.00 0.09 0.17 -0.51 4.01 3.75 2dasA13 GLY 62 HA3 -0.00 0.04 0.18 -0.51 4.01 3.73