============================================================================= 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 3.128 -12.201 -11.118 -99.200 -91.000 HIS 44 0.900 -6.281 -3.859 -3.750 -99.200 -91.000 PHE 46 1.000 -2.563 -9.530 -5.283 -99.200 -91.000 PHE 55 1.000 -6.959 -9.522 -2.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA4 GLY 1 HA2 0.00 -0.09 0.23 -0.51 4.01 3.65 2dasA4 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.61 2dasA4 SER 2 H 0.00 0.21 0.14 -0.55 8.46 8.26 2dasA4 SER 2 HA 0.00 0.08 0.51 -0.75 4.49 4.32 2dasA4 SER 2 HB2 0.00 0.17 -0.28 -0.04 3.95 3.79 2dasA4 SER 2 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.74 2dasA4 SER 3 H 0.00 0.32 0.20 -0.55 8.46 8.43 2dasA4 SER 3 HA 0.00 0.09 0.45 -0.75 4.49 4.27 2dasA4 SER 3 HB2 0.00 0.10 -0.34 -0.04 3.95 3.67 2dasA4 SER 3 HB3 0.00 0.02 -0.09 -0.04 3.93 3.82 2dasA4 GLY 4 H 0.00 0.04 0.13 -0.55 8.43 8.06 2dasA4 GLY 4 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 2dasA4 GLY 4 HA3 0.00 0.27 0.94 -0.51 4.01 4.72 2dasA4 SER 5 H 0.00 0.03 0.16 -0.55 8.46 8.11 2dasA4 SER 5 HA 0.00 0.09 0.40 -0.75 4.49 4.23 2dasA4 SER 5 HB2 0.00 0.05 0.05 -0.04 3.95 4.00 2dasA4 SER 5 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 2dasA4 SER 6 H 0.00 0.12 -0.03 -0.55 8.46 8.00 2dasA4 SER 6 HA 0.00 0.15 0.47 -0.75 4.49 4.35 2dasA4 SER 6 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 2dasA4 SER 6 HB3 0.00 0.15 -0.21 -0.04 3.93 3.83 2dasA4 GLY 7 H 0.00 0.19 -0.04 -0.55 8.43 8.04 2dasA4 GLY 7 HA2 0.00 0.08 0.49 -0.51 4.01 4.07 2dasA4 GLY 7 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 2dasA4 GLN 8 H 0.00 0.19 -0.00 -0.55 8.47 8.11 2dasA4 GLN 8 HA 0.00 0.26 0.99 -0.75 4.36 4.85 2dasA4 GLN 8 HB2 0.00 0.00 0.17 -0.04 2.15 2.29 2dasA4 GLN 8 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2dasA4 GLN 8 HG2 0.00 -0.03 -0.34 -0.04 2.40 1.99 2dasA4 GLN 8 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 2dasA4 GLN 8 HE21 0.00 0.22 0.15 -0.04 6.97 7.30 2dasA4 GLN 8 HE22 0.00 -0.02 0.05 -0.04 7.69 7.68 2dasA4 PRO 9 HA 0.00 0.10 0.36 -0.51 4.44 4.39 2dasA4 PRO 9 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 2dasA4 PRO 9 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2dasA4 PRO 9 HG2 0.00 0.03 -0.03 -0.04 2.03 1.98 2dasA4 PRO 9 HG3 0.00 0.05 0.02 -0.04 2.03 2.05 2dasA4 PRO 9 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 2dasA4 PRO 9 HD3 0.00 0.13 -0.15 -0.04 3.65 3.60 2dasA4 THR 10 H 0.00 -0.08 -0.86 -0.55 8.28 6.79 2dasA4 THR 10 HA 0.00 -0.02 0.32 -0.75 4.39 3.93 2dasA4 THR 10 HB 0.00 0.04 0.03 -0.04 4.32 4.35 2dasA4 THR 10 HG23 0.00 -0.00 -0.12 -0.04 1.22 1.06 2dasA4 ALA 11 H 0.00 0.13 0.14 -0.55 8.40 8.12 2dasA4 ALA 11 HA 0.00 0.01 0.49 -0.75 4.34 4.08 2dasA4 ALA 11 HB3 0.00 0.05 0.00 -0.04 1.41 1.43 2dasA4 GLN 12 H 0.00 0.26 0.15 -0.55 8.47 8.34 2dasA4 GLN 12 HA 0.00 0.07 0.49 -0.75 4.36 4.17 2dasA4 GLN 12 HB2 0.00 0.09 -0.31 -0.04 2.15 1.89 2dasA4 GLN 12 HB3 0.00 -0.03 -0.09 -0.04 2.02 1.87 2dasA4 GLN 12 HG2 0.00 -0.02 0.01 -0.04 2.40 2.34 2dasA4 GLN 12 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 2dasA4 GLN 12 HE21 0.00 -0.02 0.11 -0.04 6.97 7.02 2dasA4 GLN 12 HE22 0.00 -0.03 0.10 -0.04 7.69 7.72 2dasA4 GLN 13 H 0.00 0.25 0.20 -0.55 8.47 8.38 2dasA4 GLN 13 HA 0.00 0.17 0.77 -0.75 4.36 4.55 2dasA4 GLN 13 HB2 0.00 0.03 -0.19 -0.04 2.15 1.95 2dasA4 GLN 13 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.93 2dasA4 GLN 13 HG2 0.00 0.00 -0.03 -0.04 2.40 2.33 2dasA4 GLN 13 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.30 2dasA4 GLN 13 HE21 0.00 0.11 0.15 -0.04 6.97 7.19 2dasA4 GLN 13 HE22 0.00 0.02 0.10 -0.04 7.69 7.77 2dasA4 GLN 14 H 0.00 0.27 0.16 -0.55 8.47 8.35 2dasA4 GLN 14 HA 0.00 0.11 0.67 -0.75 4.36 4.38 2dasA4 GLN 14 HB2 0.00 -0.02 -0.06 -0.04 2.15 2.04 2dasA4 GLN 14 HB3 0.00 0.03 -0.08 -0.04 2.02 1.92 2dasA4 GLN 14 HG2 0.00 -0.04 -0.47 -0.04 2.40 1.85 2dasA4 GLN 14 HG3 0.00 -0.01 -0.08 -0.04 2.39 2.26 2dasA4 GLN 14 HE21 0.00 -0.07 0.04 -0.04 6.97 6.89 2dasA4 GLN 14 HE22 0.00 -0.06 0.09 -0.04 7.69 7.68 2dasA4 LEU 15 H 0.00 0.19 0.09 -0.55 8.37 8.10 2dasA4 LEU 15 HA 0.00 0.16 0.85 -0.75 4.35 4.61 2dasA4 LEU 15 HB2 -0.00 0.00 0.19 -0.04 1.64 1.80 2dasA4 LEU 15 HB3 -0.00 0.04 0.01 -0.04 1.64 1.64 2dasA4 LEU 15 HG 0.00 -0.07 -0.10 -0.04 1.64 1.42 2dasA4 LEU 15 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 2dasA4 LEU 15 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.79 2dasA4 THR 16 H 0.00 0.26 0.07 -0.55 8.28 8.06 2dasA4 THR 16 HA 0.00 0.17 0.94 -0.75 4.39 4.74 2dasA4 THR 16 HB 0.00 0.03 -0.01 -0.04 4.32 4.30 2dasA4 THR 16 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.95 2dasA4 LYS 17 H -0.00 0.25 0.09 -0.55 8.42 8.21 2dasA4 LYS 17 HA -0.00 0.21 0.87 -0.75 4.32 4.64 2dasA4 LYS 17 HB2 -0.00 -0.04 -0.07 -0.04 1.87 1.71 2dasA4 LYS 17 HB3 -0.00 0.12 -0.01 -0.04 1.79 1.85 2dasA4 LYS 17 HG2 -0.00 0.06 0.02 -0.04 1.46 1.51 2dasA4 LYS 17 HG3 -0.00 -0.09 -0.34 -0.04 1.46 0.98 2dasA4 LYS 17 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 2dasA4 LYS 17 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 2dasA4 LYS 17 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2dasA4 LYS 17 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2dasA4 PRO 18 HA -0.01 0.01 0.47 -0.51 4.44 4.41 2dasA4 PRO 18 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.21 2dasA4 PRO 18 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2dasA4 PRO 18 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 2dasA4 PRO 18 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2dasA4 PRO 18 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 2dasA4 PRO 18 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 2dasA4 ALA 19 H -0.01 0.08 0.24 -0.55 8.40 8.16 2dasA4 ALA 19 HA -0.00 0.21 0.92 -0.75 4.34 4.72 2dasA4 ALA 19 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2dasA4 LYS 20 H -0.01 0.09 0.20 -0.55 8.42 8.16 2dasA4 LYS 20 HA -0.01 0.20 0.68 -0.75 4.32 4.44 2dasA4 LYS 20 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.94 2dasA4 LYS 20 HB3 -0.01 0.08 -0.12 -0.04 1.79 1.70 2dasA4 LYS 20 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.28 2dasA4 LYS 20 HG3 -0.01 -0.01 -0.24 -0.04 1.46 1.16 2dasA4 LYS 20 HD2 -0.00 0.00 -0.14 -0.04 1.69 1.51 2dasA4 LYS 20 HD3 -0.01 0.05 -0.09 -0.04 1.68 1.59 2dasA4 LYS 20 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2dasA4 LYS 20 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 2dasA4 ILE 21 H -0.01 0.23 0.15 -0.55 8.25 8.06 2dasA4 ILE 21 HA -0.02 0.19 0.96 -0.75 4.18 4.54 2dasA4 ILE 21 HB -0.02 0.05 0.03 -0.04 1.89 1.91 2dasA4 ILE 21 HG12 -0.02 0.05 -0.13 -0.04 1.49 1.35 2dasA4 ILE 21 HG13 -0.02 -0.09 -0.33 -0.04 1.21 0.73 2dasA4 ILE 21 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2dasA4 ILE 21 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 2dasA4 THR 22 H -0.04 0.26 0.13 -0.55 8.28 8.08 2dasA4 THR 22 HA -0.02 0.21 0.88 -0.75 4.39 4.71 2dasA4 THR 22 HB -0.01 -0.11 -0.27 -0.04 4.32 3.88 2dasA4 THR 22 HG23 -0.01 0.04 -0.51 -0.04 1.22 0.70 2dasA4 CYS 23 H -0.00 0.35 0.22 -0.55 8.50 8.52 2dasA4 CYS 23 HA -0.06 0.13 0.31 -0.75 4.58 4.21 2dasA4 CYS 23 HB2 0.06 0.15 0.20 -0.04 2.97 3.33 2dasA4 CYS 23 HB3 0.05 -0.22 0.28 -0.04 2.97 3.04 2dasA4 ALA 24 H -0.37 0.56 0.33 -0.55 8.40 8.37 2dasA4 ALA 24 HA -0.18 0.17 0.54 -0.75 4.34 4.12 2dasA4 ALA 24 HB3 -0.79 0.04 0.19 -0.04 1.41 0.81 2dasA4 ASN 25 H 0.11 -0.28 -0.82 -0.55 8.53 7.00 2dasA4 ASN 25 HA 0.33 0.35 0.91 -0.75 4.76 5.60 2dasA4 ASN 25 HB2 0.51 0.01 -0.11 -0.04 2.88 3.25 2dasA4 ASN 25 HB3 0.22 -0.21 0.11 -0.04 2.79 2.86 2dasA4 ASN 25 HD21 0.10 -0.07 -0.21 -0.04 7.03 6.81 2dasA4 ASN 25 HD22 0.07 0.07 -0.07 -0.04 7.74 7.77 2dasA4 CYS 26 H 0.12 -0.12 0.11 -0.55 8.50 8.06 2dasA4 CYS 26 HA 0.06 0.28 0.69 -0.75 4.58 4.84 2dasA4 CYS 26 HB2 0.04 0.10 0.03 -0.04 2.97 3.11 2dasA4 CYS 26 HB3 0.06 0.02 0.04 -0.04 2.97 3.05 2dasA4 LYS 27 H 0.05 -0.14 -0.07 -0.55 8.42 7.71 2dasA4 LYS 27 HA 0.00 0.24 0.27 -0.75 4.32 4.08 2dasA4 LYS 27 HB2 0.02 0.25 0.16 -0.04 1.87 2.25 2dasA4 LYS 27 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 2dasA4 LYS 27 HG2 0.03 -0.06 -0.63 -0.04 1.46 0.76 2dasA4 LYS 27 HG3 0.02 0.01 -0.18 -0.04 1.46 1.27 2dasA4 LYS 27 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.53 2dasA4 LYS 27 HD3 -0.01 0.17 -0.04 -0.04 1.68 1.75 2dasA4 LYS 27 HE2 0.02 -0.05 -0.26 -0.04 2.99 2.66 2dasA4 LYS 27 HE3 0.03 0.02 -0.14 -0.04 2.99 2.85 2dasA4 LYS 28 H 0.02 -0.17 0.06 -0.55 8.42 7.78 2dasA4 LYS 28 HA 0.01 0.33 0.80 -0.75 4.32 4.71 2dasA4 LYS 28 HB2 0.03 -0.21 0.04 -0.04 1.87 1.70 2dasA4 LYS 28 HB3 0.02 0.10 -0.10 -0.04 1.79 1.76 2dasA4 LYS 28 HG2 0.02 0.09 -0.01 -0.04 1.46 1.52 2dasA4 LYS 28 HG3 0.02 0.08 -0.23 -0.04 1.46 1.30 2dasA4 LYS 28 HD2 0.03 -0.13 -0.04 -0.04 1.69 1.52 2dasA4 LYS 28 HD3 0.03 0.01 -0.03 -0.04 1.68 1.64 2dasA4 LYS 28 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dasA4 LYS 28 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 2dasA4 PRO 29 HA -0.00 0.15 0.46 -0.51 4.44 4.54 2dasA4 PRO 29 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2dasA4 PRO 29 HB3 0.00 0.05 0.08 -0.04 2.02 2.10 2dasA4 PRO 29 HG2 0.01 -0.00 0.15 -0.04 2.03 2.14 2dasA4 PRO 29 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2dasA4 PRO 29 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 2dasA4 PRO 29 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 2dasA4 LEU 30 H -0.00 0.39 0.40 -0.55 8.37 8.60 2dasA4 LEU 30 HA 0.01 0.01 0.57 -0.75 4.35 4.18 2dasA4 LEU 30 HB2 -0.01 0.03 -0.07 -0.04 1.64 1.55 2dasA4 LEU 30 HB3 -0.00 0.09 -0.10 -0.04 1.64 1.59 2dasA4 LEU 30 HG 0.00 0.13 0.07 -0.04 1.64 1.80 2dasA4 LEU 30 HD13 -0.01 -0.03 -0.36 -0.04 0.93 0.50 2dasA4 LEU 30 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 2dasA4 GLN 31 H 0.00 0.08 0.17 -0.55 8.47 8.17 2dasA4 GLN 31 HA -0.01 0.15 0.63 -0.75 4.36 4.38 2dasA4 GLN 31 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.25 2dasA4 GLN 31 HB3 -0.00 -0.10 0.04 -0.04 2.02 1.91 2dasA4 GLN 31 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 2dasA4 GLN 31 HG3 0.00 0.09 0.00 -0.04 2.39 2.44 2dasA4 GLN 31 HE21 -0.00 -0.01 0.05 -0.04 6.97 6.96 2dasA4 GLN 31 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 2dasA4 LYS 32 H -0.01 0.13 0.15 -0.55 8.42 8.13 2dasA4 LYS 32 HA -0.02 0.11 0.32 -0.75 4.32 3.98 2dasA4 LYS 32 HB2 -0.01 -0.11 0.18 -0.04 1.87 1.90 2dasA4 LYS 32 HB3 -0.01 0.07 0.00 -0.04 1.79 1.80 2dasA4 LYS 32 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 2dasA4 LYS 32 HG3 -0.01 -0.02 0.11 -0.04 1.46 1.50 2dasA4 LYS 32 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 2dasA4 LYS 32 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2dasA4 LYS 32 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dasA4 LYS 32 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2dasA4 GLY 33 H -0.01 -0.01 -0.07 -0.55 8.43 7.79 2dasA4 GLY 33 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2dasA4 GLY 33 HA3 -0.01 -0.06 0.27 -0.51 4.01 3.70 2dasA4 GLN 34 H -0.01 -0.13 -0.44 -0.55 8.47 7.34 2dasA4 GLN 34 HA -0.01 -0.05 0.34 -0.75 4.36 3.88 2dasA4 GLN 34 HB2 -0.01 0.22 0.02 -0.04 2.15 2.35 2dasA4 GLN 34 HB3 0.00 -0.00 0.14 -0.04 2.02 2.12 2dasA4 GLN 34 HG2 -0.00 -0.10 0.06 -0.04 2.40 2.31 2dasA4 GLN 34 HG3 0.00 -0.18 0.14 -0.04 2.39 2.31 2dasA4 GLN 34 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.83 2dasA4 GLN 34 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2dasA4 THR 35 H -0.02 0.04 0.22 -0.55 8.28 7.97 2dasA4 THR 35 HA -0.09 0.24 0.95 -0.75 4.39 4.74 2dasA4 THR 35 HB -0.10 -0.07 0.12 -0.04 4.32 4.23 2dasA4 THR 35 HG23 -0.32 -0.02 -0.04 -0.04 1.22 0.80 2dasA4 ALA 36 H -0.16 0.21 0.20 -0.55 8.40 8.10 2dasA4 ALA 36 HA -0.03 0.35 1.02 -0.75 4.34 4.93 2dasA4 ALA 36 HB3 -0.03 -0.05 -0.02 -0.04 1.41 1.27 2dasA4 TYR 37 H 0.23 0.33 0.18 -0.55 8.29 8.48 2dasA4 TYR 37 HA 0.06 0.23 0.94 -0.75 4.56 5.04 2dasA4 TYR 37 HB2 0.14 -0.10 -0.08 -0.04 3.06 2.98 2dasA4 TYR 37 HB3 0.08 0.07 -0.08 -0.04 2.98 3.00 2dasA4 TYR 37 HD2 0.05 0.01 -0.25 -0.04 7.15 6.91 2dasA4 TYR 37 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 2dasA4 GLN 38 H 0.16 0.26 0.17 -0.55 8.47 8.51 2dasA4 GLN 38 HA 0.18 0.29 0.91 -0.75 4.36 4.98 2dasA4 GLN 38 HB2 0.01 -0.03 -0.20 -0.04 2.15 1.90 2dasA4 GLN 38 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 2dasA4 GLN 38 HG2 0.02 0.21 -0.13 -0.04 2.40 2.46 2dasA4 GLN 38 HG3 0.00 0.02 0.11 -0.04 2.39 2.49 2dasA4 GLN 38 HE21 -0.05 -0.31 0.10 -0.04 6.97 6.67 2dasA4 GLN 38 HE22 -0.04 0.08 -0.06 -0.04 7.69 7.63 2dasA4 ARG 39 H 0.13 0.18 0.15 -0.55 8.46 8.37 2dasA4 ARG 39 HA 0.07 0.16 0.65 -0.75 4.34 4.47 2dasA4 ARG 39 HB2 0.09 -0.02 -0.02 -0.04 1.90 1.91 2dasA4 ARG 39 HB3 0.06 0.04 0.05 -0.04 1.80 1.92 2dasA4 ARG 39 HG2 0.16 -0.09 -0.09 -0.04 1.67 1.60 2dasA4 ARG 39 HG3 0.11 0.10 -0.03 -0.04 1.67 1.81 2dasA4 ARG 39 HD2 0.03 0.08 -0.06 -0.04 3.22 3.23 2dasA4 ARG 39 HD3 0.05 0.00 0.01 -0.04 3.22 3.24 2dasA4 LYS 40 H 0.04 0.18 0.11 -0.55 8.42 8.19 2dasA4 LYS 40 HA 0.01 0.05 0.64 -0.75 4.32 4.27 2dasA4 LYS 40 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 2dasA4 LYS 40 HB3 0.02 0.02 0.17 -0.04 1.79 1.96 2dasA4 LYS 40 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2dasA4 LYS 40 HG3 0.01 0.05 -0.30 -0.04 1.46 1.17 2dasA4 LYS 40 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 2dasA4 LYS 40 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2dasA4 LYS 40 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2dasA4 LYS 40 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2dasA4 GLY 41 H -0.00 0.13 0.20 -0.55 8.43 8.21 2dasA4 GLY 41 HA2 -0.02 0.01 0.31 -0.51 4.01 3.81 2dasA4 GLY 41 HA3 -0.00 0.13 0.49 -0.51 4.01 4.12 2dasA4 SER 42 H -0.03 -0.07 -0.02 -0.55 8.46 7.79 2dasA4 SER 42 HA -0.06 0.28 0.84 -0.75 4.49 4.80 2dasA4 SER 42 HB2 0.00 -0.09 -0.04 -0.04 3.95 3.78 2dasA4 SER 42 HB3 -0.01 0.05 -0.05 -0.04 3.93 3.88 2dasA4 ALA 43 H -0.07 -0.03 0.14 -0.55 8.40 7.89 2dasA4 ALA 43 HA -0.09 0.00 0.31 -0.75 4.34 3.81 2dasA4 ALA 43 HB3 -0.15 0.05 -0.04 -0.04 1.41 1.23 2dasA4 HIS 44 H -0.08 0.04 -0.06 -0.55 8.41 7.77 2dasA4 HIS 44 HA -0.25 0.15 0.81 -0.75 4.63 4.58 2dasA4 HIS 44 HB2 -0.28 -0.08 -0.09 -0.04 3.26 2.77 2dasA4 HIS 44 HB3 -0.72 0.03 -0.02 -0.04 3.20 2.44 2dasA4 HIS 44 HD2 -0.21 -0.04 -0.05 -0.04 6.97 6.62 2dasA4 HIS 44 HE1 -0.02 -0.04 0.04 -0.04 7.75 7.68 2dasA4 LEU 45 H -0.24 0.17 0.14 -0.55 8.37 7.90 2dasA4 LEU 45 HA -0.15 0.29 0.76 -0.75 4.35 4.49 2dasA4 LEU 45 HB2 -0.14 0.02 -0.00 -0.04 1.64 1.48 2dasA4 LEU 45 HB3 -0.08 -0.01 -0.00 -0.04 1.64 1.51 2dasA4 LEU 45 HG -0.08 -0.04 -0.15 -0.04 1.64 1.33 2dasA4 LEU 45 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 2dasA4 LEU 45 HD23 -0.04 0.00 -0.19 -0.04 0.89 0.62 2dasA4 PHE 46 H 0.06 0.26 0.28 -0.55 8.34 8.38 2dasA4 PHE 46 HA 0.00 -0.08 0.86 -0.75 4.62 4.65 2dasA4 PHE 46 HB2 0.11 0.07 0.04 -0.04 3.15 3.34 2dasA4 PHE 46 HB3 0.06 -0.14 0.11 -0.04 3.06 3.05 2dasA4 PHE 46 HD2 -0.00 -0.07 -0.11 -0.04 7.28 7.06 2dasA4 PHE 46 HE2 -0.17 0.03 -0.20 -0.04 7.38 7.00 2dasA4 PHE 46 HZ -0.94 0.07 -0.10 -0.04 7.32 6.31 2dasA4 CYS 47 H 0.23 0.02 0.24 -0.55 8.50 8.45 2dasA4 CYS 47 HA 0.10 0.27 0.68 -0.75 4.58 4.89 2dasA4 CYS 47 HB2 0.07 0.11 0.09 -0.04 2.97 3.20 2dasA4 CYS 47 HB3 0.08 -0.08 0.15 -0.04 2.97 3.08 2dasA4 SER 48 H 0.17 0.01 0.15 -0.55 8.46 8.25 2dasA4 SER 48 HA 0.33 0.29 0.57 -0.75 4.49 4.93 2dasA4 SER 48 HB2 0.05 -0.08 -0.03 -0.04 3.95 3.85 2dasA4 SER 48 HB3 0.04 -0.07 0.15 -0.04 3.93 4.01 2dasA4 THR 49 H -0.22 0.27 0.13 -0.55 8.28 7.91 2dasA4 THR 49 HA -0.39 0.10 0.38 -0.75 4.39 3.73 2dasA4 THR 49 HB -0.21 0.09 -0.02 -0.04 4.32 4.14 2dasA4 THR 49 HG23 -0.52 0.03 0.04 -0.04 1.22 0.73 2dasA4 THR 50 H -0.09 0.12 -0.10 -0.55 8.28 7.66 2dasA4 THR 50 HA -0.07 0.12 0.31 -0.75 4.39 4.00 2dasA4 THR 50 HB -0.02 -0.08 -0.01 -0.04 4.32 4.17 2dasA4 THR 50 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 2dasA4 CYS 51 H -0.05 0.05 -0.50 -0.55 8.50 7.45 2dasA4 CYS 51 HA -0.03 0.15 0.56 -0.75 4.58 4.50 2dasA4 CYS 51 HB2 0.07 -0.04 0.19 -0.04 2.97 3.14 2dasA4 CYS 51 HB3 0.16 0.01 0.02 -0.04 2.97 3.12 2dasA4 LEU 52 H -0.30 0.35 0.09 -0.55 8.37 7.96 2dasA4 LEU 52 HA -1.80 0.02 0.29 -0.75 4.35 2.11 2dasA4 LEU 52 HB2 -0.28 -0.08 -0.01 -0.04 1.64 1.23 2dasA4 LEU 52 HB3 -0.31 -0.01 0.17 -0.04 1.64 1.45 2dasA4 LEU 52 HG -0.21 0.11 -0.34 -0.04 1.64 1.15 2dasA4 LEU 52 HD13 0.04 0.00 -0.18 -0.04 0.93 0.75 2dasA4 LEU 52 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 2dasA4 SER 53 H -0.21 0.60 -0.27 -0.55 8.46 8.03 2dasA4 SER 53 HA -0.10 0.15 0.52 -0.75 4.49 4.31 2dasA4 SER 53 HB2 -0.11 -0.10 -0.01 -0.04 3.95 3.69 2dasA4 SER 53 HB3 -0.08 -0.01 -0.01 -0.04 3.93 3.79 2dasA4 SER 54 H -0.09 0.30 -0.09 -0.55 8.46 8.03 2dasA4 SER 54 HA -0.03 -0.01 0.27 -0.75 4.49 3.97 2dasA4 SER 54 HB2 -0.02 -0.04 0.32 -0.04 3.95 4.16 2dasA4 SER 54 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.83 2dasA4 PHE 55 H 0.03 0.61 -0.15 -0.55 8.34 8.28 2dasA4 PHE 55 HA 0.01 -0.03 0.34 -0.75 4.62 4.18 2dasA4 PHE 55 HB2 0.02 -0.09 0.03 -0.04 3.15 3.07 2dasA4 PHE 55 HB3 -0.12 0.06 0.03 -0.04 3.06 2.98 2dasA4 PHE 55 HD2 0.17 -0.00 -0.14 -0.04 7.28 7.27 2dasA4 PHE 55 HE2 0.09 0.04 0.03 -0.04 7.38 7.50 2dasA4 PHE 55 HZ 0.09 -0.02 0.01 -0.04 7.32 7.36 2dasA4 SER 56 H 0.13 0.28 -0.30 -0.55 8.46 8.03 2dasA4 SER 56 HA 0.08 0.02 0.91 -0.75 4.49 4.75 2dasA4 SER 56 HB2 0.28 -0.06 0.00 -0.04 3.95 4.13 2dasA4 SER 56 HB3 0.09 0.07 0.18 -0.04 3.93 4.22 2dasA4 SER 57 H -0.01 -0.02 0.17 -0.55 8.46 8.06 2dasA4 SER 57 HA -0.01 0.17 0.89 -0.75 4.49 4.79 2dasA4 SER 57 HB2 -0.02 0.16 -0.12 -0.04 3.95 3.92 2dasA4 SER 57 HB3 -0.03 -0.05 0.09 -0.04 3.93 3.90 2dasA4 GLY 58 H -0.02 -0.02 0.18 -0.55 8.43 8.03 2dasA4 GLY 58 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2dasA4 GLY 58 HA3 -0.00 0.14 0.43 -0.51 4.01 4.07 2dasA4 PRO 59 HA -0.01 0.02 0.40 -0.51 4.44 4.34 2dasA4 PRO 59 HB2 -0.00 -0.01 -0.10 -0.04 2.28 2.12 2dasA4 PRO 59 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 2dasA4 PRO 59 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2dasA4 PRO 59 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 2dasA4 PRO 59 HD2 -0.00 0.14 0.17 -0.04 3.68 3.95 2dasA4 PRO 59 HD3 -0.00 0.10 0.16 -0.04 3.65 3.86 2dasA4 SER 60 H -0.01 0.22 0.21 -0.55 8.46 8.34 2dasA4 SER 60 HA -0.01 0.11 0.32 -0.75 4.49 4.16 2dasA4 SER 60 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.99 2dasA4 SER 60 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 2dasA4 SER 61 H -0.01 0.07 -0.17 -0.55 8.46 7.80 2dasA4 SER 61 HA -0.00 0.19 0.90 -0.75 4.49 4.82 2dasA4 SER 61 HB2 -0.01 -0.03 0.00 -0.04 3.95 3.87 2dasA4 SER 61 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.03 2dasA4 GLY 62 H -0.00 0.26 -0.07 -0.55 8.43 8.07 2dasA4 GLY 62 HA2 -0.00 0.06 0.17 -0.51 4.01 3.72 2dasA4 GLY 62 HA3 -0.00 0.10 0.21 -0.51 4.01 3.81