============================================================================= 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 3.559 -11.951 -10.212 -99.200 -91.000 HIS 44 0.900 -5.548 -3.107 -2.889 -99.200 -91.000 PHE 46 1.000 -2.551 -9.482 -5.170 -99.200 -91.000 PHE 55 1.000 -6.986 -9.396 -1.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA7 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dasA7 GLY 1 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 2dasA7 SER 2 H -0.00 0.16 0.09 -0.55 8.46 8.16 2dasA7 SER 2 HA -0.00 0.18 0.88 -0.75 4.49 4.80 2dasA7 SER 2 HB2 -0.00 -0.01 0.00 -0.04 3.95 3.90 2dasA7 SER 2 HB3 -0.00 0.06 -0.12 -0.04 3.93 3.83 2dasA7 SER 3 H -0.00 0.31 0.16 -0.55 8.46 8.38 2dasA7 SER 3 HA -0.00 0.09 0.54 -0.75 4.49 4.36 2dasA7 SER 3 HB2 -0.00 -0.01 -0.23 -0.04 3.95 3.67 2dasA7 SER 3 HB3 -0.00 0.04 -0.06 -0.04 3.93 3.86 2dasA7 GLY 4 H -0.00 0.14 0.11 -0.55 8.43 8.13 2dasA7 GLY 4 HA2 -0.00 0.09 0.59 -0.51 4.01 4.18 2dasA7 GLY 4 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 2dasA7 SER 5 H -0.00 0.24 0.26 -0.55 8.46 8.42 2dasA7 SER 5 HA -0.00 0.16 0.93 -0.75 4.49 4.82 2dasA7 SER 5 HB2 -0.00 0.01 -0.14 -0.04 3.95 3.79 2dasA7 SER 5 HB3 -0.00 0.01 0.01 -0.04 3.93 3.92 2dasA7 SER 6 H -0.00 0.16 0.14 -0.55 8.46 8.22 2dasA7 SER 6 HA -0.00 0.11 0.79 -0.75 4.49 4.64 2dasA7 SER 6 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2dasA7 SER 6 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 2dasA7 GLY 7 H -0.00 0.09 0.14 -0.55 8.43 8.11 2dasA7 GLY 7 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 2dasA7 GLY 7 HA3 -0.00 0.09 0.39 -0.51 4.01 3.98 2dasA7 GLN 8 H -0.00 0.02 0.06 -0.55 8.47 8.00 2dasA7 GLN 8 HA -0.00 0.27 0.91 -0.75 4.36 4.79 2dasA7 GLN 8 HB2 -0.00 -0.09 0.16 -0.04 2.15 2.18 2dasA7 GLN 8 HB3 -0.00 0.05 0.17 -0.04 2.02 2.19 2dasA7 GLN 8 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.35 2dasA7 GLN 8 HG3 -0.00 0.12 0.02 -0.04 2.39 2.49 2dasA7 GLN 8 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2dasA7 GLN 8 HE22 -0.00 0.15 0.01 -0.04 7.69 7.81 2dasA7 PRO 9 HA -0.00 0.01 0.43 -0.51 4.44 4.37 2dasA7 PRO 9 HB2 -0.00 0.10 -0.09 -0.04 2.28 2.25 2dasA7 PRO 9 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 2dasA7 PRO 9 HG2 -0.00 0.06 -0.07 -0.04 2.03 1.98 2dasA7 PRO 9 HG3 -0.00 0.05 -0.04 -0.04 2.03 2.00 2dasA7 PRO 9 HD2 -0.00 0.22 -0.03 -0.04 3.68 3.83 2dasA7 PRO 9 HD3 -0.00 0.00 -0.28 -0.04 3.65 3.33 2dasA7 THR 10 H -0.00 0.02 0.17 -0.55 8.28 7.92 2dasA7 THR 10 HA -0.00 0.25 0.93 -0.75 4.39 4.81 2dasA7 THR 10 HB -0.00 -0.08 0.13 -0.04 4.32 4.33 2dasA7 THR 10 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.11 2dasA7 ALA 11 H -0.00 0.01 0.17 -0.55 8.40 8.03 2dasA7 ALA 11 HA -0.00 0.20 0.85 -0.75 4.34 4.64 2dasA7 ALA 11 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.35 2dasA7 GLN 12 H -0.00 0.13 0.12 -0.55 8.47 8.18 2dasA7 GLN 12 HA -0.00 0.15 0.56 -0.75 4.36 4.31 2dasA7 GLN 12 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 2dasA7 GLN 12 HB3 -0.00 -0.03 0.15 -0.04 2.02 2.10 2dasA7 GLN 12 HG2 -0.00 0.02 -0.26 -0.04 2.40 2.12 2dasA7 GLN 12 HG3 -0.00 0.01 0.01 -0.04 2.39 2.37 2dasA7 GLN 12 HE21 -0.00 0.00 -0.08 -0.04 6.97 6.84 2dasA7 GLN 12 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 2dasA7 GLN 13 H -0.00 0.09 0.00 -0.55 8.47 8.01 2dasA7 GLN 13 HA -0.00 0.07 0.42 -0.75 4.36 4.10 2dasA7 GLN 13 HB2 -0.00 0.18 -0.22 -0.04 2.15 2.07 2dasA7 GLN 13 HB3 -0.00 -0.03 -0.01 -0.04 2.02 1.93 2dasA7 GLN 13 HG2 -0.00 -0.04 -0.19 -0.04 2.40 2.13 2dasA7 GLN 13 HG3 -0.00 0.03 0.03 -0.04 2.39 2.40 2dasA7 GLN 13 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 2dasA7 GLN 13 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 2dasA7 GLN 14 H -0.00 0.22 -0.03 -0.55 8.47 8.12 2dasA7 GLN 14 HA -0.00 0.09 0.54 -0.75 4.36 4.24 2dasA7 GLN 14 HB2 -0.00 0.09 -0.16 -0.04 2.15 2.04 2dasA7 GLN 14 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.95 2dasA7 GLN 14 HG2 -0.00 -0.01 -0.26 -0.04 2.40 2.09 2dasA7 GLN 14 HG3 -0.00 0.04 0.02 -0.04 2.39 2.41 2dasA7 GLN 14 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 2dasA7 GLN 14 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.62 2dasA7 LEU 15 H -0.00 0.26 0.11 -0.55 8.37 8.19 2dasA7 LEU 15 HA -0.00 0.13 0.86 -0.75 4.35 4.58 2dasA7 LEU 15 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.56 2dasA7 LEU 15 HB3 -0.01 0.15 -0.02 -0.04 1.64 1.72 2dasA7 LEU 15 HG -0.00 0.14 -0.09 -0.04 1.64 1.64 2dasA7 LEU 15 HD13 -0.00 -0.05 -0.22 -0.04 0.93 0.61 2dasA7 LEU 15 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 2dasA7 THR 16 H -0.00 0.08 0.17 -0.55 8.28 7.98 2dasA7 THR 16 HA -0.01 0.20 0.90 -0.75 4.39 4.74 2dasA7 THR 16 HB -0.00 -0.01 -0.01 -0.04 4.32 4.26 2dasA7 THR 16 HG23 -0.00 0.01 0.07 -0.04 1.22 1.26 2dasA7 LYS 17 H -0.01 -0.05 0.17 -0.55 8.42 7.98 2dasA7 LYS 17 HA -0.01 0.22 0.83 -0.75 4.32 4.61 2dasA7 LYS 17 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.88 2dasA7 LYS 17 HB3 -0.00 0.12 0.06 -0.04 1.79 1.92 2dasA7 LYS 17 HG2 -0.01 0.08 0.01 -0.04 1.46 1.50 2dasA7 LYS 17 HG3 -0.01 -0.13 -0.12 -0.04 1.46 1.16 2dasA7 LYS 17 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.65 2dasA7 LYS 17 HD3 -0.00 0.16 0.11 -0.04 1.68 1.91 2dasA7 LYS 17 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.87 2dasA7 LYS 17 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.96 2dasA7 PRO 18 HA -0.01 0.06 0.34 -0.51 4.44 4.32 2dasA7 PRO 18 HB2 -0.01 -0.03 -0.12 -0.04 2.28 2.08 2dasA7 PRO 18 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 2dasA7 PRO 18 HG2 -0.01 0.04 -0.14 -0.04 2.03 1.87 2dasA7 PRO 18 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 2dasA7 PRO 18 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 2dasA7 PRO 18 HD3 -0.01 0.19 0.14 -0.04 3.65 3.94 2dasA7 ALA 19 H -0.01 0.09 0.10 -0.55 8.40 8.03 2dasA7 ALA 19 HA -0.00 0.10 0.43 -0.75 4.34 4.11 2dasA7 ALA 19 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.47 2dasA7 LYS 20 H -0.01 0.15 0.03 -0.55 8.42 8.04 2dasA7 LYS 20 HA -0.00 0.16 0.45 -0.75 4.32 4.17 2dasA7 LYS 20 HB2 -0.00 0.16 -0.14 -0.04 1.87 1.85 2dasA7 LYS 20 HB3 -0.00 -0.06 -0.10 -0.04 1.79 1.58 2dasA7 LYS 20 HG2 -0.00 -0.03 -0.37 -0.04 1.46 1.02 2dasA7 LYS 20 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 2dasA7 LYS 20 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 2dasA7 LYS 20 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.49 2dasA7 LYS 20 HE2 -0.00 0.00 -0.10 -0.04 2.99 2.86 2dasA7 LYS 20 HE3 -0.00 -0.03 -0.19 -0.04 2.99 2.73 2dasA7 ILE 21 H -0.00 0.33 0.09 -0.55 8.25 8.11 2dasA7 ILE 21 HA -0.01 0.14 0.76 -0.75 4.18 4.32 2dasA7 ILE 21 HB -0.01 0.05 -0.06 -0.04 1.89 1.83 2dasA7 ILE 21 HG12 -0.02 0.10 -0.13 -0.04 1.49 1.40 2dasA7 ILE 21 HG13 -0.01 -0.14 -0.74 -0.04 1.21 0.28 2dasA7 ILE 21 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2dasA7 ILE 21 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.70 2dasA7 THR 22 H -0.02 0.24 0.10 -0.55 8.28 8.05 2dasA7 THR 22 HA -0.01 0.27 1.02 -0.75 4.39 4.92 2dasA7 THR 22 HB -0.01 -0.04 -0.25 -0.04 4.32 3.98 2dasA7 THR 22 HG23 -0.00 -0.01 -0.52 -0.04 1.22 0.65 2dasA7 CYS 23 H -0.00 0.42 0.23 -0.55 8.50 8.60 2dasA7 CYS 23 HA -0.07 0.13 0.34 -0.75 4.58 4.22 2dasA7 CYS 23 HB2 0.04 0.14 0.23 -0.04 2.97 3.33 2dasA7 CYS 23 HB3 0.03 -0.24 0.29 -0.04 2.97 3.01 2dasA7 ALA 24 H -0.43 0.57 0.37 -0.55 8.40 8.36 2dasA7 ALA 24 HA -0.22 0.17 0.56 -0.75 4.34 4.10 2dasA7 ALA 24 HB3 -0.90 0.01 0.13 -0.04 1.41 0.61 2dasA7 ASN 25 H 0.07 -0.25 -0.87 -0.55 8.53 6.93 2dasA7 ASN 25 HA 0.31 0.34 0.83 -0.75 4.76 5.49 2dasA7 ASN 25 HB2 0.45 0.02 -0.22 -0.04 2.88 3.09 2dasA7 ASN 25 HB3 0.19 -0.22 0.06 -0.04 2.79 2.78 2dasA7 ASN 25 HD21 0.08 -0.09 -0.21 -0.04 7.03 6.76 2dasA7 ASN 25 HD22 0.06 0.08 -0.11 -0.04 7.74 7.72 2dasA7 CYS 26 H 0.09 -0.12 0.10 -0.55 8.50 8.03 2dasA7 CYS 26 HA 0.04 0.29 0.70 -0.75 4.58 4.86 2dasA7 CYS 26 HB2 0.03 0.10 0.05 -0.04 2.97 3.10 2dasA7 CYS 26 HB3 0.04 0.03 0.03 -0.04 2.97 3.03 2dasA7 LYS 27 H 0.03 -0.13 -0.08 -0.55 8.42 7.69 2dasA7 LYS 27 HA -0.00 0.24 0.26 -0.75 4.32 4.06 2dasA7 LYS 27 HB2 0.01 0.26 0.06 -0.04 1.87 2.16 2dasA7 LYS 27 HB3 0.00 -0.04 0.13 -0.04 1.79 1.85 2dasA7 LYS 27 HG2 0.02 -0.06 -0.49 -0.04 1.46 0.89 2dasA7 LYS 27 HG3 0.01 0.02 -0.17 -0.04 1.46 1.28 2dasA7 LYS 27 HD2 -0.02 0.08 -0.05 -0.04 1.69 1.66 2dasA7 LYS 27 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 2dasA7 LYS 27 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 2dasA7 LYS 27 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2dasA7 LYS 28 H 0.02 -0.17 0.03 -0.55 8.42 7.75 2dasA7 LYS 28 HA 0.01 0.33 0.78 -0.75 4.32 4.69 2dasA7 LYS 28 HB2 0.02 -0.21 0.06 -0.04 1.87 1.70 2dasA7 LYS 28 HB3 0.02 0.08 -0.10 -0.04 1.79 1.75 2dasA7 LYS 28 HG2 0.01 0.09 -0.00 -0.04 1.46 1.51 2dasA7 LYS 28 HG3 0.02 0.11 -0.21 -0.04 1.46 1.33 2dasA7 LYS 28 HD2 0.01 0.05 -0.04 -0.04 1.69 1.68 2dasA7 LYS 28 HD3 0.02 -0.15 -0.03 -0.04 1.68 1.48 2dasA7 LYS 28 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 2dasA7 LYS 28 HE3 0.01 0.05 -0.02 -0.04 2.99 3.00 2dasA7 PRO 29 HA 0.00 0.12 0.42 -0.51 4.44 4.47 2dasA7 PRO 29 HB2 0.01 0.03 0.06 -0.04 2.28 2.33 2dasA7 PRO 29 HB3 0.00 0.05 0.07 -0.04 2.02 2.11 2dasA7 PRO 29 HG2 0.01 -0.01 0.15 -0.04 2.03 2.14 2dasA7 PRO 29 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2dasA7 PRO 29 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 2dasA7 PRO 29 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 2dasA7 LEU 30 H 0.01 0.45 0.46 -0.55 8.37 8.75 2dasA7 LEU 30 HA 0.02 -0.07 0.49 -0.75 4.35 4.04 2dasA7 LEU 30 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 2dasA7 LEU 30 HB3 0.03 0.04 -0.03 -0.04 1.64 1.63 2dasA7 LEU 30 HG 0.01 0.06 0.06 -0.04 1.64 1.73 2dasA7 LEU 30 HD13 0.02 -0.00 -0.38 -0.04 0.93 0.52 2dasA7 LEU 30 HD23 0.04 -0.04 -0.06 -0.04 0.89 0.80 2dasA7 GLN 31 H 0.02 0.06 0.25 -0.55 8.47 8.25 2dasA7 GLN 31 HA 0.01 0.13 0.36 -0.75 4.36 4.10 2dasA7 GLN 31 HB2 0.01 -0.09 0.17 -0.04 2.15 2.21 2dasA7 GLN 31 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2dasA7 GLN 31 HG2 0.01 0.04 0.08 -0.04 2.40 2.49 2dasA7 GLN 31 HG3 0.01 0.08 0.13 -0.04 2.39 2.57 2dasA7 GLN 31 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2dasA7 GLN 31 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 2dasA7 LYS 32 H 0.00 0.14 0.11 -0.55 8.42 8.13 2dasA7 LYS 32 HA 0.00 0.20 0.51 -0.75 4.32 4.27 2dasA7 LYS 32 HB2 -0.00 0.03 0.19 -0.04 1.87 2.04 2dasA7 LYS 32 HB3 0.00 0.06 0.12 -0.04 1.79 1.93 2dasA7 LYS 32 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.37 2dasA7 LYS 32 HG3 -0.00 0.01 0.08 -0.04 1.46 1.51 2dasA7 LYS 32 HD2 0.00 0.06 0.07 -0.04 1.69 1.79 2dasA7 LYS 32 HD3 0.00 -0.10 0.07 -0.04 1.68 1.61 2dasA7 LYS 32 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2dasA7 LYS 32 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 2dasA7 GLY 33 H 0.01 0.15 -0.89 -0.55 8.43 7.15 2dasA7 GLY 33 HA2 0.00 0.17 0.66 -0.51 4.01 4.33 2dasA7 GLY 33 HA3 0.00 -0.05 0.19 -0.51 4.01 3.65 2dasA7 GLN 34 H 0.01 -0.11 -0.00 -0.55 8.47 7.83 2dasA7 GLN 34 HA 0.02 0.03 0.36 -0.75 4.36 4.01 2dasA7 GLN 34 HB2 0.06 0.03 0.20 -0.04 2.15 2.39 2dasA7 GLN 34 HB3 0.03 -0.06 0.16 -0.04 2.02 2.11 2dasA7 GLN 34 HG2 0.03 -0.18 0.07 -0.04 2.40 2.29 2dasA7 GLN 34 HG3 0.02 0.15 -0.02 -0.04 2.39 2.51 2dasA7 GLN 34 HE21 0.02 -0.03 -0.52 -0.04 6.97 6.40 2dasA7 GLN 34 HE22 0.03 -0.08 -0.77 -0.04 7.69 6.84 2dasA7 THR 35 H 0.04 0.04 0.20 -0.55 8.28 8.02 2dasA7 THR 35 HA -0.03 0.21 0.76 -0.75 4.39 4.58 2dasA7 THR 35 HB -0.05 0.02 0.08 -0.04 4.32 4.33 2dasA7 THR 35 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 2dasA7 ALA 36 H -0.09 0.18 0.16 -0.55 8.40 8.10 2dasA7 ALA 36 HA 0.12 0.29 0.97 -0.75 4.34 4.96 2dasA7 ALA 36 HB3 0.00 0.01 -0.05 -0.04 1.41 1.34 2dasA7 TYR 37 H 0.35 0.27 0.23 -0.55 8.29 8.58 2dasA7 TYR 37 HA 0.06 0.21 0.90 -0.75 4.56 4.98 2dasA7 TYR 37 HB2 0.18 -0.12 -0.03 -0.04 3.06 3.05 2dasA7 TYR 37 HB3 0.08 0.04 -0.10 -0.04 2.98 2.96 2dasA7 TYR 37 HD2 0.05 0.16 -0.19 -0.04 7.15 7.12 2dasA7 TYR 37 HE2 0.02 0.16 -0.05 -0.04 6.85 6.93 2dasA7 GLN 38 H 0.11 0.29 0.14 -0.55 8.47 8.46 2dasA7 GLN 38 HA 0.20 0.19 0.80 -0.75 4.36 4.79 2dasA7 GLN 38 HB2 0.05 -0.02 -0.31 -0.04 2.15 1.82 2dasA7 GLN 38 HB3 0.04 0.02 -0.11 -0.04 2.02 1.93 2dasA7 GLN 38 HG2 0.05 -0.20 -0.17 -0.04 2.40 2.04 2dasA7 GLN 38 HG3 0.03 0.16 -0.05 -0.04 2.39 2.49 2dasA7 GLN 38 HE21 -0.02 -0.04 -0.17 -0.04 6.97 6.69 2dasA7 GLN 38 HE22 -0.02 -0.02 -0.13 -0.04 7.69 7.48 2dasA7 ARG 39 H 0.14 0.17 0.08 -0.55 8.46 8.29 2dasA7 ARG 39 HA 0.06 0.13 0.58 -0.75 4.34 4.36 2dasA7 ARG 39 HB2 0.10 0.03 0.13 -0.04 1.90 2.11 2dasA7 ARG 39 HB3 0.08 -0.09 0.19 -0.04 1.80 1.93 2dasA7 ARG 39 HG2 0.05 0.02 -0.04 -0.04 1.67 1.65 2dasA7 ARG 39 HG3 0.04 -0.01 0.03 -0.04 1.67 1.70 2dasA7 ARG 39 HD2 0.05 0.02 0.00 -0.04 3.22 3.25 2dasA7 ARG 39 HD3 0.06 0.01 0.03 -0.04 3.22 3.28 2dasA7 LYS 40 H 0.06 0.07 0.03 -0.55 8.42 8.02 2dasA7 LYS 40 HA 0.02 0.09 0.43 -0.75 4.32 4.10 2dasA7 LYS 40 HB2 0.03 -0.06 -0.13 -0.04 1.87 1.68 2dasA7 LYS 40 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 2dasA7 LYS 40 HG2 0.02 0.00 0.23 -0.04 1.46 1.67 2dasA7 LYS 40 HG3 0.02 0.13 -0.02 -0.04 1.46 1.55 2dasA7 LYS 40 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2dasA7 LYS 40 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2dasA7 LYS 40 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2dasA7 LYS 40 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2dasA7 GLY 41 H 0.01 0.21 -0.00 -0.55 8.43 8.10 2dasA7 GLY 41 HA2 -0.01 0.05 0.34 -0.51 4.01 3.89 2dasA7 GLY 41 HA3 0.00 0.13 0.46 -0.51 4.01 4.10 2dasA7 SER 42 H 0.03 0.46 -0.66 -0.55 8.46 7.74 2dasA7 SER 42 HA -0.00 0.02 0.35 -0.75 4.49 4.10 2dasA7 SER 42 HB2 0.07 0.01 0.13 -0.04 3.95 4.12 2dasA7 SER 42 HB3 0.06 -0.04 0.11 -0.04 3.93 4.02 2dasA7 ALA 43 H -0.13 0.11 0.15 -0.55 8.40 7.98 2dasA7 ALA 43 HA -0.13 0.14 0.54 -0.75 4.34 4.13 2dasA7 ALA 43 HB3 -0.21 0.01 0.19 -0.04 1.41 1.36 2dasA7 HIS 44 H -0.11 0.44 -0.87 -0.55 8.41 7.33 2dasA7 HIS 44 HA -0.24 0.11 0.80 -0.75 4.63 4.55 2dasA7 HIS 44 HB2 -0.31 -0.08 -0.01 -0.04 3.26 2.82 2dasA7 HIS 44 HB3 -0.64 0.04 0.03 -0.04 3.20 2.59 2dasA7 HIS 44 HD2 -0.06 -0.04 -0.07 -0.04 6.97 6.75 2dasA7 HIS 44 HE1 -0.05 -0.02 0.03 -0.04 7.75 7.67 2dasA7 LEU 45 H -0.18 0.14 0.09 -0.55 8.37 7.88 2dasA7 LEU 45 HA -0.13 0.33 0.69 -0.75 4.35 4.49 2dasA7 LEU 45 HB2 -0.09 -0.00 -0.05 -0.04 1.64 1.45 2dasA7 LEU 45 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.58 2dasA7 LEU 45 HG -0.07 -0.01 -0.10 -0.04 1.64 1.41 2dasA7 LEU 45 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.78 2dasA7 LEU 45 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.65 2dasA7 PHE 46 H 0.14 0.20 0.30 -0.55 8.34 8.43 2dasA7 PHE 46 HA -0.01 -0.07 0.90 -0.75 4.62 4.70 2dasA7 PHE 46 HB2 0.04 0.04 -0.01 -0.04 3.15 3.18 2dasA7 PHE 46 HB3 -0.05 -0.15 0.06 -0.04 3.06 2.88 2dasA7 PHE 46 HD2 -0.02 -0.03 -0.13 -0.04 7.28 7.06 2dasA7 PHE 46 HE2 -0.20 0.07 -0.18 -0.04 7.38 7.03 2dasA7 PHE 46 HZ -0.74 0.04 -0.05 -0.04 7.32 6.53 2dasA7 CYS 47 H 0.15 0.03 0.21 -0.55 8.50 8.34 2dasA7 CYS 47 HA 0.13 0.25 0.58 -0.75 4.58 4.79 2dasA7 CYS 47 HB2 0.05 0.10 0.09 -0.04 2.97 3.17 2dasA7 CYS 47 HB3 0.06 -0.07 0.16 -0.04 2.97 3.07 2dasA7 SER 48 H -0.05 0.03 0.06 -0.55 8.46 7.95 2dasA7 SER 48 HA -0.87 0.26 0.56 -0.75 4.49 3.68 2dasA7 SER 48 HB2 -0.09 0.21 -0.15 -0.04 3.95 3.89 2dasA7 SER 48 HB3 -0.12 -0.07 -0.04 -0.04 3.93 3.65 2dasA7 THR 49 H -0.80 0.28 0.10 -0.55 8.28 7.32 2dasA7 THR 49 HA -0.33 0.08 0.34 -0.75 4.39 3.71 2dasA7 THR 49 HB -0.11 0.08 -0.02 -0.04 4.32 4.23 2dasA7 THR 49 HG23 -0.03 0.03 0.05 -0.04 1.22 1.23 2dasA7 THR 50 H -0.17 0.11 -0.21 -0.55 8.28 7.46 2dasA7 THR 50 HA -0.09 0.10 0.29 -0.75 4.39 3.94 2dasA7 THR 50 HB -0.07 0.03 0.06 -0.04 4.32 4.31 2dasA7 THR 50 HG23 -0.08 -0.03 -0.13 -0.04 1.22 0.95 2dasA7 CYS 51 H -0.15 0.23 -0.48 -0.55 8.50 7.56 2dasA7 CYS 51 HA -0.05 0.15 0.57 -0.75 4.58 4.50 2dasA7 CYS 51 HB2 0.01 -0.03 0.19 -0.04 2.97 3.10 2dasA7 CYS 51 HB3 0.16 -0.01 -0.02 -0.04 2.97 3.06 2dasA7 LEU 52 H -0.38 0.30 0.05 -0.55 8.37 7.79 2dasA7 LEU 52 HA -2.45 0.03 0.26 -0.75 4.35 1.44 2dasA7 LEU 52 HB2 -0.30 -0.07 -0.04 -0.04 1.64 1.19 2dasA7 LEU 52 HB3 -0.29 0.02 0.16 -0.04 1.64 1.49 2dasA7 LEU 52 HG -0.21 0.09 -0.43 -0.04 1.64 1.05 2dasA7 LEU 52 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2dasA7 LEU 52 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 2dasA7 SER 53 H -0.23 0.46 -0.27 -0.55 8.46 7.87 2dasA7 SER 53 HA -0.09 0.08 0.49 -0.75 4.49 4.21 2dasA7 SER 53 HB2 -0.09 -0.00 0.01 -0.04 3.95 3.83 2dasA7 SER 53 HB3 -0.05 0.06 -0.06 -0.04 3.93 3.83 2dasA7 SER 54 H -0.10 0.25 -0.13 -0.55 8.46 7.94 2dasA7 SER 54 HA -0.03 -0.00 0.25 -0.75 4.49 3.94 2dasA7 SER 54 HB2 -0.04 -0.03 0.34 -0.04 3.95 4.18 2dasA7 SER 54 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.82 2dasA7 PHE 55 H 0.02 0.65 -0.42 -0.55 8.34 8.03 2dasA7 PHE 55 HA 0.01 -0.03 0.33 -0.75 4.62 4.18 2dasA7 PHE 55 HB2 0.02 -0.06 -0.00 -0.04 3.15 3.07 2dasA7 PHE 55 HB3 -0.07 0.11 0.05 -0.04 3.06 3.10 2dasA7 PHE 55 HD2 0.14 -0.01 0.02 -0.04 7.28 7.39 2dasA7 PHE 55 HE2 0.04 -0.02 0.04 -0.04 7.38 7.40 2dasA7 PHE 55 HZ -0.02 -0.05 0.02 -0.04 7.32 7.23 2dasA7 SER 56 H 0.08 0.42 -0.26 -0.55 8.46 8.15 2dasA7 SER 56 HA -0.08 0.07 0.84 -0.75 4.49 4.56 2dasA7 SER 56 HB2 0.14 -0.04 0.10 -0.04 3.95 4.11 2dasA7 SER 56 HB3 0.04 0.04 0.27 -0.04 3.93 4.24 2dasA7 SER 57 H -0.09 0.34 -0.10 -0.55 8.46 8.06 2dasA7 SER 57 HA -0.03 0.15 0.86 -0.75 4.49 4.72 2dasA7 SER 57 HB2 -0.03 -0.09 0.14 -0.04 3.95 3.93 2dasA7 SER 57 HB3 -0.04 0.12 -0.03 -0.04 3.93 3.94 2dasA7 GLY 58 H -0.04 0.09 -0.24 -0.55 8.43 7.70 2dasA7 GLY 58 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 2dasA7 GLY 58 HA3 -0.03 0.03 0.38 -0.51 4.01 3.88 2dasA7 PRO 59 HA -0.06 0.05 0.43 -0.51 4.44 4.35 2dasA7 PRO 59 HB2 -0.08 0.07 -0.01 -0.04 2.28 2.22 2dasA7 PRO 59 HB3 -0.13 0.07 0.09 -0.04 2.02 2.01 2dasA7 PRO 59 HG2 -0.06 -0.00 0.11 -0.04 2.03 2.04 2dasA7 PRO 59 HG3 -0.14 0.07 0.10 -0.04 2.03 2.02 2dasA7 PRO 59 HD2 -0.05 0.04 0.18 -0.04 3.68 3.81 2dasA7 PRO 59 HD3 -0.09 0.03 0.12 -0.04 3.65 3.67 2dasA7 SER 60 H -0.04 0.11 0.20 -0.55 8.46 8.20 2dasA7 SER 60 HA -0.02 0.03 0.43 -0.75 4.49 4.18 2dasA7 SER 60 HB2 -0.02 0.04 0.15 -0.04 3.95 4.07 2dasA7 SER 60 HB3 -0.02 0.01 0.09 -0.04 3.93 3.97 2dasA7 SER 61 H -0.01 0.06 0.15 -0.55 8.46 8.11 2dasA7 SER 61 HA -0.01 0.05 0.36 -0.75 4.49 4.13 2dasA7 SER 61 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 2dasA7 SER 61 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.85 2dasA7 GLY 62 H -0.01 0.10 0.09 -0.55 8.43 8.07 2dasA7 GLY 62 HA2 -0.01 0.11 0.16 -0.51 4.01 3.76 2dasA7 GLY 62 HA3 -0.01 0.01 0.21 -0.51 4.01 3.70