============================================================================= 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 4.008 -11.664 -10.900 -99.200 -91.000 HIS 44 0.900 -5.888 -3.336 -2.984 -99.200 -91.000 PHE 46 1.000 -2.647 -9.600 -5.243 -99.200 -91.000 PHE 55 1.000 -6.767 -9.355 -1.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA3 GLY 1 HA2 0.00 -0.06 0.17 -0.51 4.01 3.62 2dasA3 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 2dasA3 SER 2 H 0.00 0.18 0.16 -0.55 8.46 8.25 2dasA3 SER 2 HA 0.00 0.15 0.62 -0.75 4.49 4.51 2dasA3 SER 2 HB2 0.00 -0.05 -0.07 -0.04 3.95 3.79 2dasA3 SER 2 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 2dasA3 SER 3 H 0.00 0.25 0.20 -0.55 8.46 8.36 2dasA3 SER 3 HA 0.00 0.13 0.83 -0.75 4.49 4.69 2dasA3 SER 3 HB2 0.00 -0.01 -0.18 -0.04 3.95 3.72 2dasA3 SER 3 HB3 0.00 0.02 -0.02 -0.04 3.93 3.88 2dasA3 GLY 4 H 0.00 0.14 0.17 -0.55 8.43 8.20 2dasA3 GLY 4 HA2 0.00 0.23 0.96 -0.51 4.01 4.69 2dasA3 GLY 4 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 2dasA3 SER 5 H 0.00 0.28 0.24 -0.55 8.46 8.43 2dasA3 SER 5 HA 0.00 0.06 0.44 -0.75 4.49 4.24 2dasA3 SER 5 HB2 0.00 0.10 -0.39 -0.04 3.95 3.63 2dasA3 SER 5 HB3 0.00 0.02 -0.09 -0.04 3.93 3.82 2dasA3 SER 6 H 0.00 0.23 0.21 -0.55 8.46 8.35 2dasA3 SER 6 HA 0.00 0.19 0.73 -0.75 4.49 4.66 2dasA3 SER 6 HB2 0.00 -0.06 0.13 -0.04 3.95 3.97 2dasA3 SER 6 HB3 0.00 0.07 -0.08 -0.04 3.93 3.88 2dasA3 GLY 7 H 0.00 0.18 0.11 -0.55 8.43 8.17 2dasA3 GLY 7 HA2 0.00 -0.00 0.39 -0.51 4.01 3.89 2dasA3 GLY 7 HA3 0.00 0.14 0.54 -0.51 4.01 4.18 2dasA3 GLN 8 H 0.00 0.24 0.17 -0.55 8.47 8.33 2dasA3 GLN 8 HA 0.00 0.13 0.66 -0.75 4.36 4.40 2dasA3 GLN 8 HB2 0.00 0.08 0.09 -0.04 2.15 2.28 2dasA3 GLN 8 HB3 0.00 0.03 -0.10 -0.04 2.02 1.91 2dasA3 GLN 8 HG2 0.00 0.04 0.01 -0.04 2.40 2.42 2dasA3 GLN 8 HG3 0.00 0.03 -0.03 -0.04 2.39 2.35 2dasA3 GLN 8 HE21 0.00 0.08 -0.09 -0.04 6.97 6.92 2dasA3 GLN 8 HE22 0.00 -0.04 -0.06 -0.04 7.69 7.54 2dasA3 PRO 9 HA 0.00 0.09 0.44 -0.51 4.44 4.45 2dasA3 PRO 9 HB2 0.00 -0.08 0.06 -0.04 2.28 2.22 2dasA3 PRO 9 HB3 0.00 0.06 0.11 -0.04 2.02 2.14 2dasA3 PRO 9 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2dasA3 PRO 9 HG3 0.00 0.07 0.06 -0.04 2.03 2.11 2dasA3 PRO 9 HD2 0.00 0.13 0.23 -0.04 3.68 4.00 2dasA3 PRO 9 HD3 0.00 0.15 0.15 -0.04 3.65 3.90 2dasA3 THR 10 H 0.00 0.11 0.09 -0.55 8.28 7.94 2dasA3 THR 10 HA 0.00 0.28 0.88 -0.75 4.39 4.80 2dasA3 THR 10 HB -0.00 0.02 0.04 -0.04 4.32 4.34 2dasA3 THR 10 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2dasA3 ALA 11 H 0.00 0.09 -0.34 -0.55 8.40 7.60 2dasA3 ALA 11 HA -0.00 0.15 0.65 -0.75 4.34 4.38 2dasA3 ALA 11 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 2dasA3 GLN 12 H -0.00 0.01 0.12 -0.55 8.47 8.06 2dasA3 GLN 12 HA 0.00 0.24 0.91 -0.75 4.36 4.75 2dasA3 GLN 12 HB2 -0.00 0.01 0.01 -0.04 2.15 2.13 2dasA3 GLN 12 HB3 -0.00 0.07 -0.07 -0.04 2.02 1.98 2dasA3 GLN 12 HG2 -0.00 -0.10 0.18 -0.04 2.40 2.44 2dasA3 GLN 12 HG3 -0.00 0.07 0.08 -0.04 2.39 2.50 2dasA3 GLN 12 HE21 -0.00 0.03 0.04 -0.04 6.97 7.00 2dasA3 GLN 12 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 2dasA3 GLN 13 H -0.00 0.12 0.19 -0.55 8.47 8.23 2dasA3 GLN 13 HA 0.00 0.09 0.44 -0.75 4.36 4.14 2dasA3 GLN 13 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 2dasA3 GLN 13 HB3 0.00 0.24 -0.13 -0.04 2.02 2.09 2dasA3 GLN 13 HG2 -0.00 -0.02 -0.09 -0.04 2.40 2.25 2dasA3 GLN 13 HG3 -0.00 0.02 -0.09 -0.04 2.39 2.27 2dasA3 GLN 13 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 2dasA3 GLN 13 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 2dasA3 GLN 14 H 0.00 0.26 0.08 -0.55 8.47 8.27 2dasA3 GLN 14 HA 0.00 0.03 0.49 -0.75 4.36 4.13 2dasA3 GLN 14 HB2 0.00 0.09 -0.25 -0.04 2.15 1.96 2dasA3 GLN 14 HB3 0.00 0.01 -0.05 -0.04 2.02 1.94 2dasA3 GLN 14 HG2 0.00 0.01 -0.11 -0.04 2.40 2.26 2dasA3 GLN 14 HG3 0.00 -0.04 -0.18 -0.04 2.39 2.12 2dasA3 GLN 14 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2dasA3 GLN 14 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2dasA3 LEU 15 H 0.00 0.09 0.11 -0.55 8.37 8.02 2dasA3 LEU 15 HA 0.00 0.24 0.98 -0.75 4.35 4.81 2dasA3 LEU 15 HB2 0.00 -0.03 0.14 -0.04 1.64 1.71 2dasA3 LEU 15 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 2dasA3 LEU 15 HG 0.00 -0.12 -0.29 -0.04 1.64 1.18 2dasA3 LEU 15 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2dasA3 LEU 15 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 2dasA3 THR 16 H 0.00 0.14 0.20 -0.55 8.28 8.07 2dasA3 THR 16 HA 0.00 0.11 0.58 -0.75 4.39 4.33 2dasA3 THR 16 HB 0.00 0.13 -0.15 -0.04 4.32 4.26 2dasA3 THR 16 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.09 2dasA3 LYS 17 H -0.00 0.20 0.17 -0.55 8.42 8.23 2dasA3 LYS 17 HA -0.00 0.24 0.95 -0.75 4.32 4.76 2dasA3 LYS 17 HB2 -0.00 -0.03 -0.01 -0.04 1.87 1.79 2dasA3 LYS 17 HB3 -0.00 0.09 -0.00 -0.04 1.79 1.84 2dasA3 LYS 17 HG2 -0.00 0.04 -0.05 -0.04 1.46 1.41 2dasA3 LYS 17 HG3 -0.00 0.09 -0.19 -0.04 1.46 1.32 2dasA3 LYS 17 HD2 -0.00 -0.03 -0.18 -0.04 1.69 1.44 2dasA3 LYS 17 HD3 -0.00 -0.13 -0.19 -0.04 1.68 1.32 2dasA3 LYS 17 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 2dasA3 LYS 17 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 2dasA3 PRO 18 HA -0.01 0.07 0.43 -0.51 4.44 4.42 2dasA3 PRO 18 HB2 -0.01 0.05 0.13 -0.04 2.28 2.41 2dasA3 PRO 18 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2dasA3 PRO 18 HG2 -0.01 0.04 0.14 -0.04 2.03 2.17 2dasA3 PRO 18 HG3 -0.01 0.04 0.10 -0.04 2.03 2.13 2dasA3 PRO 18 HD2 -0.00 0.08 0.19 -0.04 3.68 3.91 2dasA3 PRO 18 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2dasA3 ALA 19 H -0.00 0.28 0.37 -0.55 8.40 8.50 2dasA3 ALA 19 HA -0.00 0.18 0.84 -0.75 4.34 4.60 2dasA3 ALA 19 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2dasA3 LYS 20 H -0.00 0.12 0.22 -0.55 8.42 8.21 2dasA3 LYS 20 HA -0.01 0.18 0.65 -0.75 4.32 4.39 2dasA3 LYS 20 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 2dasA3 LYS 20 HB3 -0.00 0.04 -0.19 -0.04 1.79 1.60 2dasA3 LYS 20 HG2 -0.00 0.01 -0.38 -0.04 1.46 1.04 2dasA3 LYS 20 HG3 -0.00 0.02 -0.10 -0.04 1.46 1.34 2dasA3 LYS 20 HD2 -0.00 0.01 -0.12 -0.04 1.69 1.55 2dasA3 LYS 20 HD3 -0.00 -0.10 0.06 -0.04 1.68 1.60 2dasA3 LYS 20 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.88 2dasA3 LYS 20 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 2dasA3 ILE 21 H -0.01 0.27 0.18 -0.55 8.25 8.14 2dasA3 ILE 21 HA -0.01 0.19 0.94 -0.75 4.18 4.54 2dasA3 ILE 21 HB -0.02 0.03 -0.01 -0.04 1.89 1.85 2dasA3 ILE 21 HG12 -0.02 0.04 -0.13 -0.04 1.49 1.35 2dasA3 ILE 21 HG13 -0.01 -0.11 -0.44 -0.04 1.21 0.61 2dasA3 ILE 21 HG23 -0.03 0.02 -0.07 -0.04 0.93 0.80 2dasA3 ILE 21 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 2dasA3 THR 22 H -0.02 0.23 0.13 -0.55 8.28 8.07 2dasA3 THR 22 HA -0.01 0.26 0.96 -0.75 4.39 4.86 2dasA3 THR 22 HB -0.01 -0.07 -0.26 -0.04 4.32 3.94 2dasA3 THR 22 HG23 -0.00 -0.00 -0.57 -0.04 1.22 0.61 2dasA3 CYS 23 H 0.00 0.40 0.22 -0.55 8.50 8.58 2dasA3 CYS 23 HA -0.06 0.14 0.32 -0.75 4.58 4.23 2dasA3 CYS 23 HB2 0.06 0.16 0.20 -0.04 2.97 3.34 2dasA3 CYS 23 HB3 0.05 -0.24 0.27 -0.04 2.97 3.01 2dasA3 ALA 24 H -0.36 0.55 0.32 -0.55 8.40 8.35 2dasA3 ALA 24 HA -0.22 0.16 0.55 -0.75 4.34 4.08 2dasA3 ALA 24 HB3 -0.88 0.09 0.19 -0.04 1.41 0.77 2dasA3 ASN 25 H 0.09 -0.27 -0.81 -0.55 8.53 6.99 2dasA3 ASN 25 HA 0.37 0.35 0.89 -0.75 4.76 5.61 2dasA3 ASN 25 HB2 0.52 0.02 -0.15 -0.04 2.88 3.23 2dasA3 ASN 25 HB3 0.22 -0.21 0.10 -0.04 2.79 2.85 2dasA3 ASN 25 HD21 0.10 -0.07 -0.25 -0.04 7.03 6.77 2dasA3 ASN 25 HD22 0.07 0.09 -0.08 -0.04 7.74 7.77 2dasA3 CYS 26 H 0.11 -0.10 0.11 -0.55 8.50 8.07 2dasA3 CYS 26 HA 0.05 0.28 0.68 -0.75 4.58 4.84 2dasA3 CYS 26 HB2 0.04 0.10 0.05 -0.04 2.97 3.12 2dasA3 CYS 26 HB3 0.05 0.02 0.04 -0.04 2.97 3.04 2dasA3 LYS 27 H 0.04 -0.12 -0.12 -0.55 8.42 7.67 2dasA3 LYS 27 HA 0.00 0.25 0.27 -0.75 4.32 4.09 2dasA3 LYS 27 HB2 0.02 0.25 -0.09 -0.04 1.87 2.01 2dasA3 LYS 27 HB3 0.01 -0.04 0.16 -0.04 1.79 1.88 2dasA3 LYS 27 HG2 0.03 -0.04 -0.35 -0.04 1.46 1.06 2dasA3 LYS 27 HG3 0.02 0.01 -0.16 -0.04 1.46 1.29 2dasA3 LYS 27 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.60 2dasA3 LYS 27 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.55 2dasA3 LYS 27 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 2dasA3 LYS 27 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2dasA3 LYS 28 H 0.03 -0.17 0.01 -0.55 8.42 7.73 2dasA3 LYS 28 HA 0.01 0.32 0.78 -0.75 4.32 4.69 2dasA3 LYS 28 HB2 0.03 -0.21 0.04 -0.04 1.87 1.69 2dasA3 LYS 28 HB3 0.02 0.10 -0.10 -0.04 1.79 1.77 2dasA3 LYS 28 HG2 0.02 0.09 -0.00 -0.04 1.46 1.52 2dasA3 LYS 28 HG3 0.02 0.09 -0.21 -0.04 1.46 1.32 2dasA3 LYS 28 HD2 0.02 0.04 -0.03 -0.04 1.69 1.67 2dasA3 LYS 28 HD3 0.03 -0.14 -0.03 -0.04 1.68 1.50 2dasA3 LYS 28 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 2dasA3 LYS 28 HE3 0.02 0.04 -0.01 -0.04 2.99 2.99 2dasA3 PRO 29 HA 0.00 0.14 0.46 -0.51 4.44 4.53 2dasA3 PRO 29 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 2dasA3 PRO 29 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2dasA3 PRO 29 HG2 0.01 -0.00 0.15 -0.04 2.03 2.15 2dasA3 PRO 29 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 2dasA3 PRO 29 HD2 0.01 0.05 0.19 -0.04 3.68 3.90 2dasA3 PRO 29 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 2dasA3 LEU 30 H 0.01 0.43 0.43 -0.55 8.37 8.69 2dasA3 LEU 30 HA 0.02 -0.00 0.56 -0.75 4.35 4.17 2dasA3 LEU 30 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 2dasA3 LEU 30 HB3 0.02 0.14 -0.06 -0.04 1.64 1.69 2dasA3 LEU 30 HG 0.01 0.07 0.06 -0.04 1.64 1.74 2dasA3 LEU 30 HD13 0.01 -0.02 -0.34 -0.04 0.93 0.53 2dasA3 LEU 30 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.79 2dasA3 GLN 31 H 0.01 0.10 0.22 -0.55 8.47 8.25 2dasA3 GLN 31 HA 0.00 0.19 0.82 -0.75 4.36 4.62 2dasA3 GLN 31 HB2 0.01 -0.07 0.12 -0.04 2.15 2.17 2dasA3 GLN 31 HB3 0.00 -0.05 0.11 -0.04 2.02 2.05 2dasA3 GLN 31 HG2 0.01 0.12 -0.10 -0.04 2.40 2.39 2dasA3 GLN 31 HG3 0.01 0.00 0.04 -0.04 2.39 2.40 2dasA3 GLN 31 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 2dasA3 GLN 31 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2dasA3 LYS 32 H -0.00 0.15 0.16 -0.55 8.42 8.18 2dasA3 LYS 32 HA -0.01 0.11 0.31 -0.75 4.32 3.98 2dasA3 LYS 32 HB2 -0.01 0.05 0.02 -0.04 1.87 1.89 2dasA3 LYS 32 HB3 -0.01 0.03 0.14 -0.04 1.79 1.92 2dasA3 LYS 32 HG2 -0.00 -0.13 0.14 -0.04 1.46 1.42 2dasA3 LYS 32 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.44 2dasA3 LYS 32 HD2 -0.00 0.04 0.05 -0.04 1.69 1.73 2dasA3 LYS 32 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 2dasA3 LYS 32 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2dasA3 LYS 32 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2dasA3 GLY 33 H 0.00 -0.02 -0.26 -0.55 8.43 7.60 2dasA3 GLY 33 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 2dasA3 GLY 33 HA3 0.00 -0.04 0.25 -0.51 4.01 3.71 2dasA3 GLN 34 H 0.01 0.11 -0.30 -0.55 8.47 7.74 2dasA3 GLN 34 HA 0.03 -0.04 0.58 -0.75 4.36 4.17 2dasA3 GLN 34 HB2 0.02 -0.05 0.23 -0.04 2.15 2.31 2dasA3 GLN 34 HB3 0.05 0.11 0.05 -0.04 2.02 2.19 2dasA3 GLN 34 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 2dasA3 GLN 34 HG3 0.03 -0.05 0.08 -0.04 2.39 2.41 2dasA3 GLN 34 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.90 2dasA3 GLN 34 HE22 0.04 -0.01 0.03 -0.04 7.69 7.70 2dasA3 THR 35 H 0.03 0.01 0.23 -0.55 8.28 8.00 2dasA3 THR 35 HA -0.06 0.14 0.51 -0.75 4.39 4.22 2dasA3 THR 35 HB -0.07 0.02 0.15 -0.04 4.32 4.38 2dasA3 THR 35 HG23 -0.08 -0.02 -0.06 -0.04 1.22 1.02 2dasA3 ALA 36 H -0.17 0.14 0.19 -0.55 8.40 8.02 2dasA3 ALA 36 HA 0.05 0.36 1.01 -0.75 4.34 5.00 2dasA3 ALA 36 HB3 -0.03 -0.01 0.00 -0.04 1.41 1.33 2dasA3 TYR 37 H 0.26 0.43 0.22 -0.55 8.29 8.66 2dasA3 TYR 37 HA 0.06 0.20 0.96 -0.75 4.56 5.02 2dasA3 TYR 37 HB2 0.13 -0.10 -0.12 -0.04 3.06 2.93 2dasA3 TYR 37 HB3 0.07 0.05 -0.09 -0.04 2.98 2.96 2dasA3 TYR 37 HD2 0.04 0.09 -0.27 -0.04 7.15 6.97 2dasA3 TYR 37 HE2 0.02 0.10 -0.06 -0.04 6.85 6.87 2dasA3 GLN 38 H 0.13 0.23 0.17 -0.55 8.47 8.45 2dasA3 GLN 38 HA 0.29 0.20 0.73 -0.75 4.36 4.82 2dasA3 GLN 38 HB2 0.05 0.30 0.09 -0.04 2.15 2.55 2dasA3 GLN 38 HB3 0.04 -0.01 -0.18 -0.04 2.02 1.83 2dasA3 GLN 38 HG2 0.03 -0.12 -0.07 -0.04 2.40 2.20 2dasA3 GLN 38 HG3 0.03 -0.02 -0.28 -0.04 2.39 2.07 2dasA3 GLN 38 HE21 -0.01 0.02 -0.15 -0.04 6.97 6.79 2dasA3 GLN 38 HE22 -0.02 -0.04 -0.09 -0.04 7.69 7.50 2dasA3 ARG 39 H 0.12 0.39 0.17 -0.55 8.46 8.60 2dasA3 ARG 39 HA 0.07 0.14 0.96 -0.75 4.34 4.76 2dasA3 ARG 39 HB2 0.12 0.02 0.08 -0.04 1.90 2.07 2dasA3 ARG 39 HB3 0.07 0.05 0.01 -0.04 1.80 1.89 2dasA3 ARG 39 HG2 0.06 0.02 -0.01 -0.04 1.67 1.70 2dasA3 ARG 39 HG3 0.09 -0.02 -0.24 -0.04 1.67 1.46 2dasA3 ARG 39 HD2 0.05 0.05 -0.03 -0.04 3.22 3.26 2dasA3 ARG 39 HD3 0.05 0.00 0.00 -0.04 3.22 3.23 2dasA3 LYS 40 H 0.04 0.13 0.12 -0.55 8.42 8.16 2dasA3 LYS 40 HA 0.02 0.01 0.33 -0.75 4.32 3.92 2dasA3 LYS 40 HB2 0.02 0.00 0.14 -0.04 1.87 2.00 2dasA3 LYS 40 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 2dasA3 LYS 40 HG2 0.01 0.02 0.05 -0.04 1.46 1.51 2dasA3 LYS 40 HG3 0.02 -0.02 0.12 -0.04 1.46 1.54 2dasA3 LYS 40 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2dasA3 LYS 40 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 2dasA3 LYS 40 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2dasA3 LYS 40 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2dasA3 GLY 41 H 0.01 0.11 0.09 -0.55 8.43 8.10 2dasA3 GLY 41 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 2dasA3 GLY 41 HA3 0.02 0.14 0.62 -0.51 4.01 4.27 2dasA3 SER 42 H 0.04 0.48 -0.75 -0.55 8.46 7.69 2dasA3 SER 42 HA 0.01 -0.02 0.54 -0.75 4.49 4.27 2dasA3 SER 42 HB2 0.09 -0.06 0.24 -0.04 3.95 4.18 2dasA3 SER 42 HB3 0.10 -0.00 0.07 -0.04 3.93 4.05 2dasA3 ALA 43 H -0.09 0.23 0.29 -0.55 8.40 8.28 2dasA3 ALA 43 HA -0.07 0.04 0.31 -0.75 4.34 3.88 2dasA3 ALA 43 HB3 -0.16 0.00 0.09 -0.04 1.41 1.30 2dasA3 HIS 44 H -0.26 -0.01 -0.09 -0.55 8.41 7.50 2dasA3 HIS 44 HA -0.24 -0.04 0.37 -0.75 4.63 3.97 2dasA3 HIS 44 HB2 -0.35 -0.03 0.06 -0.04 3.26 2.91 2dasA3 HIS 44 HB3 -0.69 0.07 0.03 -0.04 3.20 2.57 2dasA3 HIS 44 HD2 -0.07 0.01 0.04 -0.04 6.97 6.91 2dasA3 HIS 44 HE1 -0.05 0.00 0.02 -0.04 7.75 7.68 2dasA3 LEU 45 H -0.21 0.03 0.21 -0.55 8.37 7.86 2dasA3 LEU 45 HA -0.17 0.30 0.76 -0.75 4.35 4.49 2dasA3 LEU 45 HB2 -0.12 -0.05 0.00 -0.04 1.64 1.43 2dasA3 LEU 45 HB3 -0.05 -0.07 0.09 -0.04 1.64 1.56 2dasA3 LEU 45 HG -0.09 0.14 -0.02 -0.04 1.64 1.63 2dasA3 LEU 45 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2dasA3 LEU 45 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 2dasA3 PHE 46 H 0.08 0.24 0.28 -0.55 8.34 8.40 2dasA3 PHE 46 HA -0.00 -0.12 0.86 -0.75 4.62 4.61 2dasA3 PHE 46 HB2 0.08 0.18 0.06 -0.04 3.15 3.43 2dasA3 PHE 46 HB3 0.02 -0.19 0.13 -0.04 3.06 2.98 2dasA3 PHE 46 HD2 -0.01 -0.02 -0.08 -0.04 7.28 7.13 2dasA3 PHE 46 HE2 -0.16 0.05 -0.19 -0.04 7.38 7.03 2dasA3 PHE 46 HZ -0.59 0.03 -0.10 -0.04 7.32 6.62 2dasA3 CYS 47 H 0.21 -0.01 0.23 -0.55 8.50 8.39 2dasA3 CYS 47 HA 0.14 0.28 0.64 -0.75 4.58 4.89 2dasA3 CYS 47 HB2 0.08 0.11 0.06 -0.04 2.97 3.18 2dasA3 CYS 47 HB3 0.08 -0.07 0.14 -0.04 2.97 3.07 2dasA3 SER 48 H 0.08 -0.02 0.12 -0.55 8.46 8.11 2dasA3 SER 48 HA -0.33 0.31 0.61 -0.75 4.49 4.33 2dasA3 SER 48 HB2 -0.01 0.11 -0.22 -0.04 3.95 3.78 2dasA3 SER 48 HB3 -0.08 -0.12 -0.02 -0.04 3.93 3.67 2dasA3 THR 49 H -0.39 0.24 0.12 -0.55 8.28 7.70 2dasA3 THR 49 HA -0.27 0.13 0.39 -0.75 4.39 3.88 2dasA3 THR 49 HB -0.14 0.09 -0.03 -0.04 4.32 4.19 2dasA3 THR 49 HG23 -0.30 0.03 0.02 -0.04 1.22 0.93 2dasA3 THR 50 H -0.12 0.12 -0.05 -0.55 8.28 7.68 2dasA3 THR 50 HA -0.07 0.12 0.30 -0.75 4.39 3.98 2dasA3 THR 50 HB -0.04 -0.09 -0.01 -0.04 4.32 4.13 2dasA3 THR 50 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 2dasA3 CYS 51 H -0.08 -0.01 -0.58 -0.55 8.50 7.28 2dasA3 CYS 51 HA -0.04 0.15 0.55 -0.75 4.58 4.49 2dasA3 CYS 51 HB2 0.05 -0.05 0.17 -0.04 2.97 3.09 2dasA3 CYS 51 HB3 0.16 0.02 0.01 -0.04 2.97 3.12 2dasA3 LEU 52 H -0.30 0.37 0.10 -0.55 8.37 8.00 2dasA3 LEU 52 HA -2.01 0.02 0.27 -0.75 4.35 1.87 2dasA3 LEU 52 HB2 -0.19 -0.02 -0.00 -0.04 1.64 1.39 2dasA3 LEU 52 HB3 -0.24 -0.01 0.15 -0.04 1.64 1.51 2dasA3 LEU 52 HG -0.18 0.05 -0.31 -0.04 1.64 1.16 2dasA3 LEU 52 HD13 0.14 -0.01 -0.33 -0.04 0.93 0.69 2dasA3 LEU 52 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 2dasA3 SER 53 H -0.21 0.48 -0.39 -0.55 8.46 7.79 2dasA3 SER 53 HA -0.10 0.07 0.51 -0.75 4.49 4.21 2dasA3 SER 53 HB2 -0.09 -0.09 -0.04 -0.04 3.95 3.70 2dasA3 SER 53 HB3 -0.08 0.03 -0.04 -0.04 3.93 3.80 2dasA3 SER 54 H -0.11 0.24 -0.08 -0.55 8.46 7.97 2dasA3 SER 54 HA -0.04 -0.01 0.33 -0.75 4.49 4.02 2dasA3 SER 54 HB2 -0.03 0.09 0.22 -0.04 3.95 4.18 2dasA3 SER 54 HB3 -0.02 -0.15 0.29 -0.04 3.93 4.02 2dasA3 PHE 55 H 0.01 0.56 -0.13 -0.55 8.34 8.23 2dasA3 PHE 55 HA 0.02 -0.03 0.37 -0.75 4.62 4.22 2dasA3 PHE 55 HB2 0.14 -0.14 -0.01 -0.04 3.15 3.09 2dasA3 PHE 55 HB3 -0.03 0.03 -0.01 -0.04 3.06 3.01 2dasA3 PHE 55 HD2 0.18 -0.03 -0.09 -0.04 7.28 7.30 2dasA3 PHE 55 HE2 0.04 -0.02 0.05 -0.04 7.38 7.41 2dasA3 PHE 55 HZ -0.03 -0.07 0.03 -0.04 7.32 7.20 2dasA3 SER 56 H 0.09 0.15 -0.25 -0.55 8.46 7.90 2dasA3 SER 56 HA 0.17 -0.13 0.32 -0.75 4.49 4.10 2dasA3 SER 56 HB2 0.00 0.28 0.12 -0.04 3.95 4.31 2dasA3 SER 56 HB3 0.03 -0.04 0.13 -0.04 3.93 4.01 2dasA3 SER 57 H 0.04 0.00 0.20 -0.55 8.46 8.16 2dasA3 SER 57 HA -0.03 0.30 0.94 -0.75 4.49 4.95 2dasA3 SER 57 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 2dasA3 SER 57 HB3 -0.01 -0.08 0.16 -0.04 3.93 3.95 2dasA3 GLY 58 H -0.01 0.21 0.20 -0.55 8.43 8.28 2dasA3 GLY 58 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.78 2dasA3 GLY 58 HA3 -0.00 0.19 0.57 -0.51 4.01 4.26 2dasA3 PRO 59 HA -0.01 0.02 0.46 -0.51 4.44 4.40 2dasA3 PRO 59 HB2 -0.01 0.10 0.12 -0.04 2.28 2.45 2dasA3 PRO 59 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 2dasA3 PRO 59 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 2dasA3 PRO 59 HG3 -0.00 0.02 0.09 -0.04 2.03 2.09 2dasA3 PRO 59 HD2 -0.00 0.16 0.14 -0.04 3.68 3.94 2dasA3 PRO 59 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2dasA3 SER 60 H -0.01 0.28 0.36 -0.55 8.46 8.54 2dasA3 SER 60 HA -0.01 0.14 0.53 -0.75 4.49 4.39 2dasA3 SER 60 HB2 -0.02 -0.06 0.20 -0.04 3.95 4.03 2dasA3 SER 60 HB3 -0.02 -0.02 0.00 -0.04 3.93 3.85 2dasA3 SER 61 H -0.01 0.03 0.11 -0.55 8.46 8.04 2dasA3 SER 61 HA -0.01 0.06 0.55 -0.75 4.49 4.34 2dasA3 SER 61 HB2 -0.01 0.01 0.10 -0.04 3.95 4.00 2dasA3 SER 61 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 2dasA3 GLY 62 H -0.01 0.09 0.08 -0.55 8.43 8.04 2dasA3 GLY 62 HA2 -0.01 0.01 0.14 -0.51 4.01 3.65 2dasA3 GLY 62 HA3 -0.01 0.26 0.68 -0.51 4.01 4.44