============================================================================= 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 3.355 -12.095 -10.533 -99.200 -91.000 HIS 44 0.900 -5.975 -3.823 -3.182 -99.200 -91.000 PHE 46 1.000 -2.637 -9.542 -5.280 -99.200 -91.000 PHE 55 1.000 -6.924 -9.468 -2.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA10 GLY 1 HA2 0.00 -0.07 0.20 -0.51 4.01 3.64 2dasA10 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2dasA10 SER 2 H 0.00 0.16 0.16 -0.55 8.46 8.24 2dasA10 SER 2 HA 0.00 0.19 0.79 -0.75 4.49 4.72 2dasA10 SER 2 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 2dasA10 SER 2 HB3 0.00 0.04 -0.18 -0.04 3.93 3.76 2dasA10 SER 3 H 0.00 0.30 0.23 -0.55 8.46 8.44 2dasA10 SER 3 HA 0.00 0.09 0.47 -0.75 4.49 4.30 2dasA10 SER 3 HB2 0.00 -0.03 -0.23 -0.04 3.95 3.65 2dasA10 SER 3 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 2dasA10 GLY 4 H 0.00 0.23 0.17 -0.55 8.43 8.29 2dasA10 GLY 4 HA2 0.01 0.04 0.42 -0.51 4.01 3.97 2dasA10 GLY 4 HA3 0.01 0.10 0.44 -0.51 4.01 4.04 2dasA10 SER 5 H 0.01 0.29 0.23 -0.55 8.46 8.45 2dasA10 SER 5 HA 0.01 0.11 0.53 -0.75 4.49 4.38 2dasA10 SER 5 HB2 0.01 0.11 -0.15 -0.04 3.95 3.87 2dasA10 SER 5 HB3 0.01 -0.02 -0.09 -0.04 3.93 3.79 2dasA10 SER 6 H 0.01 0.28 0.22 -0.55 8.46 8.42 2dasA10 SER 6 HA 0.01 0.11 0.62 -0.75 4.49 4.48 2dasA10 SER 6 HB2 0.01 0.09 -0.13 -0.04 3.95 3.88 2dasA10 SER 6 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.83 2dasA10 GLY 7 H 0.01 0.27 0.21 -0.55 8.43 8.38 2dasA10 GLY 7 HA2 0.01 0.12 0.52 -0.51 4.01 4.15 2dasA10 GLY 7 HA3 0.01 0.04 0.34 -0.51 4.01 3.88 2dasA10 GLN 8 H 0.01 0.23 0.19 -0.55 8.47 8.36 2dasA10 GLN 8 HA 0.02 0.16 0.80 -0.75 4.36 4.58 2dasA10 GLN 8 HB2 0.01 -0.07 0.04 -0.04 2.15 2.09 2dasA10 GLN 8 HB3 0.01 0.12 0.05 -0.04 2.02 2.16 2dasA10 GLN 8 HG2 0.01 0.09 -0.34 -0.04 2.40 2.13 2dasA10 GLN 8 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.28 2dasA10 GLN 8 HE21 0.02 0.26 0.31 -0.04 6.97 7.52 2dasA10 GLN 8 HE22 0.03 -0.05 0.11 -0.04 7.69 7.74 2dasA10 PRO 9 HA 0.01 0.08 0.41 -0.51 4.44 4.43 2dasA10 PRO 9 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 2dasA10 PRO 9 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2dasA10 PRO 9 HG2 0.02 0.06 0.01 -0.04 2.03 2.07 2dasA10 PRO 9 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 2dasA10 PRO 9 HD2 0.02 0.12 0.24 -0.04 3.68 4.02 2dasA10 PRO 9 HD3 0.02 0.14 0.16 -0.04 3.65 3.93 2dasA10 THR 10 H 0.01 0.14 0.07 -0.55 8.28 7.95 2dasA10 THR 10 HA 0.01 0.22 0.91 -0.75 4.39 4.77 2dasA10 THR 10 HB 0.00 0.04 0.03 -0.04 4.32 4.36 2dasA10 THR 10 HG23 0.00 -0.00 0.15 -0.04 1.22 1.33 2dasA10 ALA 11 H 0.01 0.34 -0.12 -0.55 8.40 8.09 2dasA10 ALA 11 HA 0.01 0.05 0.52 -0.75 4.34 4.17 2dasA10 ALA 11 HB3 0.01 0.01 -0.13 -0.04 1.41 1.25 2dasA10 GLN 12 H 0.01 0.22 0.07 -0.55 8.47 8.22 2dasA10 GLN 12 HA 0.01 0.04 0.47 -0.75 4.36 4.14 2dasA10 GLN 12 HB2 0.01 0.05 0.00 -0.04 2.15 2.17 2dasA10 GLN 12 HB3 0.01 0.21 -0.00 -0.04 2.02 2.20 2dasA10 GLN 12 HG2 0.01 -0.02 -0.05 -0.04 2.40 2.30 2dasA10 GLN 12 HG3 0.01 0.03 -0.12 -0.04 2.39 2.27 2dasA10 GLN 12 HE21 0.01 0.06 -0.11 -0.04 6.97 6.88 2dasA10 GLN 12 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.55 2dasA10 GLN 13 H 0.01 0.19 0.15 -0.55 8.47 8.28 2dasA10 GLN 13 HA 0.01 0.18 0.90 -0.75 4.36 4.69 2dasA10 GLN 13 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 2dasA10 GLN 13 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2dasA10 GLN 13 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 2dasA10 GLN 13 HG3 0.00 -0.21 0.07 -0.04 2.39 2.21 2dasA10 GLN 13 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 2dasA10 GLN 13 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2dasA10 GLN 14 H 0.00 0.17 0.07 -0.55 8.47 8.17 2dasA10 GLN 14 HA 0.00 0.23 0.76 -0.75 4.36 4.60 2dasA10 GLN 14 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 2dasA10 GLN 14 HB3 0.00 0.05 -0.14 -0.04 2.02 1.89 2dasA10 GLN 14 HG2 0.00 -0.06 0.02 -0.04 2.40 2.33 2dasA10 GLN 14 HG3 0.00 0.02 0.03 -0.04 2.39 2.41 2dasA10 GLN 14 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 2dasA10 GLN 14 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2dasA10 LEU 15 H 0.00 0.07 -0.14 -0.55 8.37 7.76 2dasA10 LEU 15 HA 0.00 0.19 0.75 -0.75 4.35 4.54 2dasA10 LEU 15 HB2 0.00 -0.07 0.08 -0.04 1.64 1.62 2dasA10 LEU 15 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 2dasA10 LEU 15 HG 0.00 0.00 -0.01 -0.04 1.64 1.60 2dasA10 LEU 15 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 2dasA10 LEU 15 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2dasA10 THR 16 H 0.00 0.09 0.01 -0.55 8.28 7.84 2dasA10 THR 16 HA 0.00 0.16 0.80 -0.75 4.39 4.61 2dasA10 THR 16 HB 0.00 0.08 -0.05 -0.04 4.32 4.32 2dasA10 THR 16 HG23 0.00 0.07 -0.15 -0.04 1.22 1.10 2dasA10 LYS 17 H 0.00 0.13 0.04 -0.55 8.42 8.04 2dasA10 LYS 17 HA 0.00 0.13 0.51 -0.75 4.32 4.21 2dasA10 LYS 17 HB2 0.00 0.09 0.03 -0.04 1.87 1.95 2dasA10 LYS 17 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2dasA10 LYS 17 HG2 0.00 0.01 -0.31 -0.04 1.46 1.12 2dasA10 LYS 17 HG3 0.00 0.02 -0.07 -0.04 1.46 1.37 2dasA10 LYS 17 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 2dasA10 LYS 17 HD3 0.00 -0.07 0.08 -0.04 1.68 1.64 2dasA10 LYS 17 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2dasA10 LYS 17 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2dasA10 PRO 18 HA 0.00 -0.02 0.43 -0.51 4.44 4.34 2dasA10 PRO 18 HB2 0.00 0.12 -0.02 -0.04 2.28 2.34 2dasA10 PRO 18 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 2dasA10 PRO 18 HG2 0.00 0.04 0.15 -0.04 2.03 2.18 2dasA10 PRO 18 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 2dasA10 PRO 18 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 2dasA10 PRO 18 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 2dasA10 ALA 19 H 0.00 0.03 0.19 -0.55 8.40 8.08 2dasA10 ALA 19 HA -0.00 0.19 0.81 -0.75 4.34 4.58 2dasA10 ALA 19 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 2dasA10 LYS 20 H 0.00 -0.03 0.12 -0.55 8.42 7.96 2dasA10 LYS 20 HA -0.00 0.16 0.57 -0.75 4.32 4.29 2dasA10 LYS 20 HB2 0.00 0.03 0.14 -0.04 1.87 2.01 2dasA10 LYS 20 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 2dasA10 LYS 20 HG2 0.00 -0.10 -0.05 -0.04 1.46 1.27 2dasA10 LYS 20 HG3 0.01 0.08 -0.29 -0.04 1.46 1.22 2dasA10 LYS 20 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 2dasA10 LYS 20 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 2dasA10 LYS 20 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2dasA10 LYS 20 HE3 0.01 0.08 -0.04 -0.04 2.99 3.00 2dasA10 ILE 21 H 0.00 0.18 0.14 -0.55 8.25 8.02 2dasA10 ILE 21 HA -0.00 0.21 0.87 -0.75 4.18 4.50 2dasA10 ILE 21 HB -0.00 0.02 0.03 -0.04 1.89 1.90 2dasA10 ILE 21 HG12 -0.01 0.07 -0.12 -0.04 1.49 1.39 2dasA10 ILE 21 HG13 -0.01 -0.05 -0.20 -0.04 1.21 0.92 2dasA10 ILE 21 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2dasA10 ILE 21 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.76 2dasA10 THR 22 H -0.00 0.26 0.10 -0.55 8.28 8.09 2dasA10 THR 22 HA 0.01 0.24 0.96 -0.75 4.39 4.84 2dasA10 THR 22 HB 0.01 -0.10 -0.32 -0.04 4.32 3.88 2dasA10 THR 22 HG23 0.01 0.02 -0.48 -0.04 1.22 0.74 2dasA10 CYS 23 H 0.03 0.39 0.22 -0.55 8.50 8.59 2dasA10 CYS 23 HA -0.00 0.10 0.28 -0.75 4.58 4.21 2dasA10 CYS 23 HB2 0.08 0.14 0.22 -0.04 2.97 3.37 2dasA10 CYS 23 HB3 0.07 -0.24 0.27 -0.04 2.97 3.03 2dasA10 ALA 24 H -0.21 0.53 0.34 -0.55 8.40 8.51 2dasA10 ALA 24 HA -0.07 0.19 0.61 -0.75 4.34 4.31 2dasA10 ALA 24 HB3 -0.65 0.03 0.21 -0.04 1.41 0.96 2dasA10 ASN 25 H 0.16 -0.26 -0.82 -0.55 8.53 7.07 2dasA10 ASN 25 HA 0.29 0.34 0.87 -0.75 4.76 5.51 2dasA10 ASN 25 HB2 0.47 0.01 -0.16 -0.04 2.88 3.16 2dasA10 ASN 25 HB3 0.18 -0.22 0.08 -0.04 2.79 2.79 2dasA10 ASN 25 HD21 0.05 -0.09 -0.21 -0.04 7.03 6.74 2dasA10 ASN 25 HD22 0.02 0.10 -0.10 -0.04 7.74 7.71 2dasA10 CYS 26 H 0.11 -0.12 0.10 -0.55 8.50 8.04 2dasA10 CYS 26 HA 0.04 0.30 0.67 -0.75 4.58 4.83 2dasA10 CYS 26 HB2 0.03 0.10 0.03 -0.04 2.97 3.08 2dasA10 CYS 26 HB3 0.04 0.03 0.03 -0.04 2.97 3.02 2dasA10 LYS 27 H 0.06 -0.15 -0.11 -0.55 8.42 7.67 2dasA10 LYS 27 HA 0.03 0.26 0.22 -0.75 4.32 4.07 2dasA10 LYS 27 HB2 0.02 0.25 0.14 -0.04 1.87 2.24 2dasA10 LYS 27 HB3 0.02 -0.04 0.11 -0.04 1.79 1.83 2dasA10 LYS 27 HG2 0.04 -0.08 -0.57 -0.04 1.46 0.81 2dasA10 LYS 27 HG3 0.02 0.02 -0.21 -0.04 1.46 1.26 2dasA10 LYS 27 HD2 0.02 0.08 -0.06 -0.04 1.69 1.70 2dasA10 LYS 27 HD3 0.03 0.01 -0.11 -0.04 1.68 1.57 2dasA10 LYS 27 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2dasA10 LYS 27 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 2dasA10 LYS 28 H 0.04 -0.16 0.03 -0.55 8.42 7.78 2dasA10 LYS 28 HA 0.02 0.33 0.79 -0.75 4.32 4.70 2dasA10 LYS 28 HB2 0.03 -0.20 0.04 -0.04 1.87 1.70 2dasA10 LYS 28 HB3 0.03 0.10 -0.09 -0.04 1.79 1.78 2dasA10 LYS 28 HG2 0.02 0.09 -0.03 -0.04 1.46 1.50 2dasA10 LYS 28 HG3 0.02 0.07 -0.27 -0.04 1.46 1.24 2dasA10 LYS 28 HD2 0.02 0.05 -0.05 -0.04 1.69 1.67 2dasA10 LYS 28 HD3 0.03 -0.15 -0.04 -0.04 1.68 1.48 2dasA10 LYS 28 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2dasA10 LYS 28 HE3 0.02 0.01 -0.05 -0.04 2.99 2.94 2dasA10 PRO 29 HA 0.01 0.14 0.44 -0.51 4.44 4.52 2dasA10 PRO 29 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 2dasA10 PRO 29 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2dasA10 PRO 29 HG2 0.01 -0.01 0.14 -0.04 2.03 2.14 2dasA10 PRO 29 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2dasA10 PRO 29 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 2dasA10 PRO 29 HD3 0.01 0.23 0.20 -0.04 3.65 4.06 2dasA10 LEU 30 H 0.02 0.41 0.42 -0.55 8.37 8.67 2dasA10 LEU 30 HA 0.03 -0.05 0.50 -0.75 4.35 4.08 2dasA10 LEU 30 HB2 0.02 0.04 0.04 -0.04 1.64 1.69 2dasA10 LEU 30 HB3 0.03 0.14 -0.04 -0.04 1.64 1.73 2dasA10 LEU 30 HG 0.02 0.06 0.10 -0.04 1.64 1.78 2dasA10 LEU 30 HD13 0.03 -0.02 -0.31 -0.04 0.93 0.59 2dasA10 LEU 30 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 2dasA10 GLN 31 H 0.02 0.04 0.20 -0.55 8.47 8.18 2dasA10 GLN 31 HA 0.01 0.18 0.66 -0.75 4.36 4.46 2dasA10 GLN 31 HB2 0.01 -0.12 0.10 -0.04 2.15 2.11 2dasA10 GLN 31 HB3 0.01 -0.10 0.18 -0.04 2.02 2.07 2dasA10 GLN 31 HG2 0.01 0.14 0.05 -0.04 2.40 2.56 2dasA10 GLN 31 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 2dasA10 GLN 31 HE21 0.01 0.12 -0.31 -0.04 6.97 6.76 2dasA10 GLN 31 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 2dasA10 LYS 32 H 0.01 0.10 0.15 -0.55 8.42 8.12 2dasA10 LYS 32 HA 0.00 0.15 0.38 -0.75 4.32 4.10 2dasA10 LYS 32 HB2 0.00 -0.10 0.18 -0.04 1.87 1.92 2dasA10 LYS 32 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 2dasA10 LYS 32 HG2 0.00 -0.02 0.07 -0.04 1.46 1.48 2dasA10 LYS 32 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 2dasA10 LYS 32 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2dasA10 LYS 32 HD3 -0.00 0.05 0.02 -0.04 1.68 1.70 2dasA10 LYS 32 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2dasA10 LYS 32 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2dasA10 GLY 33 H 0.01 -0.03 -0.04 -0.55 8.43 7.83 2dasA10 GLY 33 HA2 0.00 0.08 0.38 -0.51 4.01 3.96 2dasA10 GLY 33 HA3 0.01 -0.05 0.27 -0.51 4.01 3.73 2dasA10 GLN 34 H 0.02 -0.14 -0.31 -0.55 8.47 7.48 2dasA10 GLN 34 HA 0.03 -0.07 0.36 -0.75 4.36 3.93 2dasA10 GLN 34 HB2 0.03 0.14 0.06 -0.04 2.15 2.34 2dasA10 GLN 34 HB3 0.05 0.06 0.12 -0.04 2.02 2.20 2dasA10 GLN 34 HG2 0.02 -0.09 0.08 -0.04 2.40 2.37 2dasA10 GLN 34 HG3 0.02 -0.17 0.15 -0.04 2.39 2.35 2dasA10 GLN 34 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 2dasA10 GLN 34 HE22 0.03 0.00 0.02 -0.04 7.69 7.71 2dasA10 THR 35 H 0.06 -0.03 0.22 -0.55 8.28 7.97 2dasA10 THR 35 HA -0.01 0.22 0.68 -0.75 4.39 4.53 2dasA10 THR 35 HB -0.01 0.01 0.14 -0.04 4.32 4.42 2dasA10 THR 35 HG23 0.13 -0.01 -0.02 -0.04 1.22 1.28 2dasA10 ALA 36 H -0.09 0.19 0.20 -0.55 8.40 8.16 2dasA10 ALA 36 HA 0.19 0.39 0.92 -0.75 4.34 5.08 2dasA10 ALA 36 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.32 2dasA10 TYR 37 H 0.38 0.43 0.25 -0.55 8.29 8.79 2dasA10 TYR 37 HA 0.06 0.21 0.97 -0.75 4.56 5.05 2dasA10 TYR 37 HB2 0.18 -0.09 -0.06 -0.04 3.06 3.06 2dasA10 TYR 37 HB3 0.09 0.05 -0.08 -0.04 2.98 3.00 2dasA10 TYR 37 HD2 0.05 0.08 -0.30 -0.04 7.15 6.94 2dasA10 TYR 37 HE2 0.02 0.12 -0.10 -0.04 6.85 6.85 2dasA10 GLN 38 H 0.11 0.25 0.17 -0.55 8.47 8.45 2dasA10 GLN 38 HA 0.15 0.24 0.89 -0.75 4.36 4.88 2dasA10 GLN 38 HB2 0.01 -0.07 -0.22 -0.04 2.15 1.83 2dasA10 GLN 38 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 2dasA10 GLN 38 HG2 0.01 0.14 0.07 -0.04 2.40 2.57 2dasA10 GLN 38 HG3 -0.04 0.13 -0.05 -0.04 2.39 2.39 2dasA10 GLN 38 HE21 -0.07 -0.14 -0.06 -0.04 6.97 6.66 2dasA10 GLN 38 HE22 -0.04 -0.07 0.01 -0.04 7.69 7.55 2dasA10 ARG 39 H 0.10 0.19 0.13 -0.55 8.46 8.33 2dasA10 ARG 39 HA 0.07 0.15 0.79 -0.75 4.34 4.59 2dasA10 ARG 39 HB2 0.10 0.02 0.03 -0.04 1.90 2.01 2dasA10 ARG 39 HB3 0.06 0.03 0.10 -0.04 1.80 1.95 2dasA10 ARG 39 HG2 0.06 -0.01 -0.02 -0.04 1.67 1.66 2dasA10 ARG 39 HG3 0.13 -0.08 -0.17 -0.04 1.67 1.50 2dasA10 ARG 39 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 2dasA10 ARG 39 HD3 0.10 0.03 -0.02 -0.04 3.22 3.29 2dasA10 LYS 40 H 0.04 0.11 0.14 -0.55 8.42 8.15 2dasA10 LYS 40 HA 0.01 0.09 0.63 -0.75 4.32 4.29 2dasA10 LYS 40 HB2 0.02 0.01 0.11 -0.04 1.87 1.96 2dasA10 LYS 40 HB3 0.02 0.02 0.09 -0.04 1.79 1.89 2dasA10 LYS 40 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 2dasA10 LYS 40 HG3 0.01 -0.05 0.10 -0.04 1.46 1.47 2dasA10 LYS 40 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2dasA10 LYS 40 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2dasA10 LYS 40 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2dasA10 LYS 40 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 2dasA10 GLY 41 H 0.00 0.13 0.18 -0.55 8.43 8.20 2dasA10 GLY 41 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 2dasA10 GLY 41 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 2dasA10 SER 42 H -0.01 0.21 -0.06 -0.55 8.46 8.05 2dasA10 SER 42 HA -0.04 0.11 0.59 -0.75 4.49 4.40 2dasA10 SER 42 HB2 0.03 0.18 -0.35 -0.04 3.95 3.76 2dasA10 SER 42 HB3 0.01 -0.03 -0.14 -0.04 3.93 3.73 2dasA10 ALA 43 H -0.17 0.20 0.06 -0.55 8.40 7.94 2dasA10 ALA 43 HA -0.11 0.22 0.85 -0.75 4.34 4.55 2dasA10 ALA 43 HB3 -0.16 0.01 0.11 -0.04 1.41 1.33 2dasA10 HIS 44 H -0.12 0.18 -0.34 -0.55 8.41 7.59 2dasA10 HIS 44 HA -0.25 0.18 0.99 -0.75 4.63 4.80 2dasA10 HIS 44 HB2 -0.35 -0.06 0.06 -0.04 3.26 2.88 2dasA10 HIS 44 HB3 -0.74 0.07 0.00 -0.04 3.20 2.48 2dasA10 HIS 44 HD2 -0.11 -0.01 -0.01 -0.04 6.97 6.80 2dasA10 HIS 44 HE1 -0.02 0.01 0.04 -0.04 7.75 7.73 2dasA10 LEU 45 H -0.21 0.15 0.15 -0.55 8.37 7.92 2dasA10 LEU 45 HA -0.20 0.33 0.83 -0.75 4.35 4.55 2dasA10 LEU 45 HB2 -0.11 -0.01 -0.02 -0.04 1.64 1.46 2dasA10 LEU 45 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 2dasA10 LEU 45 HG -0.08 -0.02 -0.22 -0.04 1.64 1.27 2dasA10 LEU 45 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.77 2dasA10 LEU 45 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.65 2dasA10 PHE 46 H 0.08 0.26 0.30 -0.55 8.34 8.43 2dasA10 PHE 46 HA 0.02 -0.09 0.88 -0.75 4.62 4.67 2dasA10 PHE 46 HB2 0.07 0.07 0.06 -0.04 3.15 3.31 2dasA10 PHE 46 HB3 -0.02 -0.14 0.11 -0.04 3.06 2.97 2dasA10 PHE 46 HD2 0.00 -0.09 -0.12 -0.04 7.28 7.04 2dasA10 PHE 46 HE2 -0.10 0.06 -0.20 -0.04 7.38 7.10 2dasA10 PHE 46 HZ -1.00 0.05 -0.08 -0.04 7.32 6.25 2dasA10 CYS 47 H 0.19 0.01 0.23 -0.55 8.50 8.39 2dasA10 CYS 47 HA 0.14 0.31 0.63 -0.75 4.58 4.91 2dasA10 CYS 47 HB2 0.07 0.10 0.08 -0.04 2.97 3.17 2dasA10 CYS 47 HB3 0.08 -0.07 0.15 -0.04 2.97 3.09 2dasA10 SER 48 H -0.00 0.00 0.08 -0.55 8.46 7.99 2dasA10 SER 48 HA -0.53 0.30 0.57 -0.75 4.49 4.07 2dasA10 SER 48 HB2 -0.04 0.12 -0.25 -0.04 3.95 3.74 2dasA10 SER 48 HB3 -0.13 -0.11 -0.03 -0.04 3.93 3.62 2dasA10 THR 49 H -0.51 0.25 0.13 -0.55 8.28 7.60 2dasA10 THR 49 HA -0.41 0.13 0.45 -0.75 4.39 3.81 2dasA10 THR 49 HB -0.14 0.08 -0.01 -0.04 4.32 4.20 2dasA10 THR 49 HG23 -0.20 0.04 0.02 -0.04 1.22 1.04 2dasA10 THR 50 H -0.16 0.13 -0.02 -0.55 8.28 7.69 2dasA10 THR 50 HA -0.09 0.11 0.31 -0.75 4.39 3.96 2dasA10 THR 50 HB -0.07 0.04 0.09 -0.04 4.32 4.34 2dasA10 THR 50 HG23 -0.07 -0.00 -0.11 -0.04 1.22 1.00 2dasA10 CYS 51 H -0.16 -0.03 -0.81 -0.55 8.50 6.95 2dasA10 CYS 51 HA -0.09 0.19 0.64 -0.75 4.58 4.56 2dasA10 CYS 51 HB2 -0.03 -0.06 0.12 -0.04 2.97 2.96 2dasA10 CYS 51 HB3 0.07 0.02 -0.01 -0.04 2.97 3.01 2dasA10 LEU 52 H -0.38 0.31 0.12 -0.55 8.37 7.88 2dasA10 LEU 52 HA -1.89 0.04 0.28 -0.75 4.35 2.03 2dasA10 LEU 52 HB2 -0.19 -0.03 0.03 -0.04 1.64 1.41 2dasA10 LEU 52 HB3 -0.27 -0.04 0.21 -0.04 1.64 1.50 2dasA10 LEU 52 HG -0.14 0.07 -0.36 -0.04 1.64 1.17 2dasA10 LEU 52 HD13 0.19 0.00 -0.25 -0.04 0.93 0.83 2dasA10 LEU 52 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.77 2dasA10 SER 53 H -0.23 0.46 -0.25 -0.55 8.46 7.89 2dasA10 SER 53 HA -0.09 0.11 0.52 -0.75 4.49 4.27 2dasA10 SER 53 HB2 -0.09 -0.07 -0.00 -0.04 3.95 3.75 2dasA10 SER 53 HB3 -0.08 -0.00 -0.02 -0.04 3.93 3.78 2dasA10 SER 54 H -0.12 0.18 -0.18 -0.55 8.46 7.80 2dasA10 SER 54 HA -0.05 -0.03 0.33 -0.75 4.49 3.99 2dasA10 SER 54 HB2 -0.08 -0.02 0.39 -0.04 3.95 4.20 2dasA10 SER 54 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 2dasA10 PHE 55 H -0.04 0.65 -0.26 -0.55 8.34 8.13 2dasA10 PHE 55 HA -0.02 -0.01 0.33 -0.75 4.62 4.17 2dasA10 PHE 55 HB2 -0.14 -0.05 0.01 -0.04 3.15 2.93 2dasA10 PHE 55 HB3 -0.13 0.11 -0.02 -0.04 3.06 2.97 2dasA10 PHE 55 HD2 0.17 0.00 -0.13 -0.04 7.28 7.29 2dasA10 PHE 55 HE2 -0.00 0.06 0.09 -0.04 7.38 7.48 2dasA10 PHE 55 HZ -0.05 -0.04 0.05 -0.04 7.32 7.23 2dasA10 SER 56 H 0.07 0.44 -0.51 -0.55 8.46 7.92 2dasA10 SER 56 HA 0.13 -0.04 0.51 -0.75 4.49 4.33 2dasA10 SER 56 HB2 0.07 -0.05 0.14 -0.04 3.95 4.07 2dasA10 SER 56 HB3 0.02 0.11 0.22 -0.04 3.93 4.23 2dasA10 SER 57 H -0.04 0.25 0.33 -0.55 8.46 8.46 2dasA10 SER 57 HA -0.06 0.00 0.32 -0.75 4.49 4.00 2dasA10 SER 57 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 2dasA10 SER 57 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2dasA10 GLY 58 H -0.07 0.28 -0.42 -0.55 8.43 7.67 2dasA10 GLY 58 HA2 -0.03 0.10 0.75 -0.51 4.01 4.32 2dasA10 GLY 58 HA3 -0.04 0.02 0.37 -0.51 4.01 3.84 2dasA10 PRO 59 HA -0.03 0.10 0.32 -0.51 4.44 4.32 2dasA10 PRO 59 HB2 -0.02 -0.04 0.03 -0.04 2.28 2.20 2dasA10 PRO 59 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2dasA10 PRO 59 HG2 -0.02 -0.04 -0.01 -0.04 2.03 1.92 2dasA10 PRO 59 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2dasA10 PRO 59 HD2 -0.03 0.04 0.26 -0.04 3.68 3.90 2dasA10 PRO 59 HD3 -0.02 0.34 0.29 -0.04 3.65 4.22 2dasA10 SER 60 H -0.03 -0.01 -0.74 -0.55 8.46 7.13 2dasA10 SER 60 HA -0.02 -0.11 0.30 -0.75 4.49 3.91 2dasA10 SER 60 HB2 -0.03 -0.01 0.01 -0.04 3.95 3.89 2dasA10 SER 60 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.85 2dasA10 SER 61 H -0.02 -0.03 0.16 -0.55 8.46 8.03 2dasA10 SER 61 HA -0.02 0.14 0.46 -0.75 4.49 4.32 2dasA10 SER 61 HB2 -0.01 0.01 0.15 -0.04 3.95 4.05 2dasA10 SER 61 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 2dasA10 GLY 62 H -0.01 0.11 0.07 -0.55 8.43 8.05 2dasA10 GLY 62 HA2 -0.01 0.00 0.14 -0.51 4.01 3.63 2dasA10 GLY 62 HA3 -0.01 0.26 0.68 -0.51 4.01 4.43