============================================================================= 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 3.555 -12.350 -10.375 -99.200 -91.000 HIS 44 0.900 -6.566 -3.711 -3.872 -99.200 -91.000 PHE 46 1.000 -2.575 -9.482 -5.045 -99.200 -91.000 PHE 55 1.000 -7.097 -9.557 -1.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA15 GLY 1 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 2dasA15 GLY 1 HA3 -0.00 -0.02 0.19 -0.51 4.01 3.67 2dasA15 SER 2 H -0.00 0.17 0.13 -0.55 8.46 8.21 2dasA15 SER 2 HA -0.00 0.19 0.77 -0.75 4.49 4.69 2dasA15 SER 2 HB2 -0.00 0.01 -0.07 -0.04 3.95 3.85 2dasA15 SER 2 HB3 -0.00 -0.14 0.11 -0.04 3.93 3.86 2dasA15 SER 3 H -0.00 0.05 0.16 -0.55 8.46 8.13 2dasA15 SER 3 HA -0.00 0.23 0.98 -0.75 4.49 4.95 2dasA15 SER 3 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 2dasA15 SER 3 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.89 2dasA15 GLY 4 H -0.00 0.08 0.23 -0.55 8.43 8.20 2dasA15 GLY 4 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 2dasA15 GLY 4 HA3 -0.00 0.25 0.84 -0.51 4.01 4.59 2dasA15 SER 5 H -0.00 0.28 0.21 -0.55 8.46 8.40 2dasA15 SER 5 HA -0.00 0.14 0.67 -0.75 4.49 4.54 2dasA15 SER 5 HB2 -0.00 -0.08 0.11 -0.04 3.95 3.94 2dasA15 SER 5 HB3 -0.00 0.05 -0.21 -0.04 3.93 3.72 2dasA15 SER 6 H -0.00 0.07 0.15 -0.55 8.46 8.13 2dasA15 SER 6 HA -0.00 0.22 0.96 -0.75 4.49 4.92 2dasA15 SER 6 HB2 -0.00 -0.05 0.20 -0.04 3.95 4.06 2dasA15 SER 6 HB3 -0.00 0.08 0.01 -0.04 3.93 3.98 2dasA15 GLY 7 H -0.00 0.04 0.20 -0.55 8.43 8.13 2dasA15 GLY 7 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 2dasA15 GLY 7 HA3 -0.00 0.24 0.92 -0.51 4.01 4.67 2dasA15 GLN 8 H -0.00 0.23 0.15 -0.55 8.47 8.31 2dasA15 GLN 8 HA -0.00 0.10 0.53 -0.75 4.36 4.23 2dasA15 GLN 8 HB2 -0.00 0.08 -0.10 -0.04 2.15 2.09 2dasA15 GLN 8 HB3 -0.00 -0.06 -0.02 -0.04 2.02 1.90 2dasA15 GLN 8 HG2 -0.00 0.26 -0.05 -0.04 2.40 2.57 2dasA15 GLN 8 HG3 -0.00 -0.04 0.10 -0.04 2.39 2.40 2dasA15 GLN 8 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2dasA15 GLN 8 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 2dasA15 PRO 9 HA 0.00 0.06 0.46 -0.51 4.44 4.45 2dasA15 PRO 9 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2dasA15 PRO 9 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2dasA15 PRO 9 HG2 0.00 0.03 0.00 -0.04 2.03 2.03 2dasA15 PRO 9 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2dasA15 PRO 9 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 2dasA15 PRO 9 HD3 0.00 0.13 0.13 -0.04 3.65 3.87 2dasA15 THR 10 H 0.00 0.18 0.22 -0.55 8.28 8.13 2dasA15 THR 10 HA 0.00 0.19 0.85 -0.75 4.39 4.68 2dasA15 THR 10 HB 0.00 0.02 0.06 -0.04 4.32 4.35 2dasA15 THR 10 HG23 -0.00 0.04 -0.22 -0.04 1.22 1.00 2dasA15 ALA 11 H 0.00 0.26 0.20 -0.55 8.40 8.31 2dasA15 ALA 11 HA 0.00 0.15 0.75 -0.75 4.34 4.49 2dasA15 ALA 11 HB3 0.00 0.03 -0.06 -0.04 1.41 1.33 2dasA15 GLN 12 H 0.00 0.20 0.11 -0.55 8.47 8.23 2dasA15 GLN 12 HA 0.00 0.19 1.02 -0.75 4.36 4.81 2dasA15 GLN 12 HB2 0.00 -0.01 0.16 -0.04 2.15 2.26 2dasA15 GLN 12 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 2dasA15 GLN 12 HG2 0.00 -0.11 -0.31 -0.04 2.40 1.95 2dasA15 GLN 12 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 2dasA15 GLN 12 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2dasA15 GLN 12 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2dasA15 GLN 13 H 0.00 0.22 0.14 -0.55 8.47 8.29 2dasA15 GLN 13 HA 0.00 0.21 0.93 -0.75 4.36 4.74 2dasA15 GLN 13 HB2 0.00 -0.01 -0.12 -0.04 2.15 1.98 2dasA15 GLN 13 HB3 0.00 0.02 -0.05 -0.04 2.02 1.95 2dasA15 GLN 13 HG2 0.00 0.02 -0.07 -0.04 2.40 2.32 2dasA15 GLN 13 HG3 0.00 -0.02 -0.07 -0.04 2.39 2.26 2dasA15 GLN 13 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.85 2dasA15 GLN 13 HE22 0.00 0.01 -0.01 -0.04 7.69 7.66 2dasA15 GLN 14 H 0.00 0.18 0.08 -0.55 8.47 8.19 2dasA15 GLN 14 HA 0.00 0.19 0.92 -0.75 4.36 4.72 2dasA15 GLN 14 HB2 0.00 -0.01 0.18 -0.04 2.15 2.28 2dasA15 GLN 14 HB3 0.00 0.02 0.07 -0.04 2.02 2.06 2dasA15 GLN 14 HG2 0.00 -0.01 -0.23 -0.04 2.40 2.12 2dasA15 GLN 14 HG3 0.00 0.00 -0.02 -0.04 2.39 2.33 2dasA15 GLN 14 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2dasA15 GLN 14 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 2dasA15 LEU 15 H 0.00 0.33 0.03 -0.55 8.37 8.18 2dasA15 LEU 15 HA 0.00 0.10 0.62 -0.75 4.35 4.32 2dasA15 LEU 15 HB2 0.00 -0.02 -0.07 -0.04 1.64 1.51 2dasA15 LEU 15 HB3 0.00 0.02 -0.06 -0.04 1.64 1.57 2dasA15 LEU 15 HG 0.00 -0.10 -0.76 -0.04 1.64 0.74 2dasA15 LEU 15 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2dasA15 LEU 15 HD23 0.00 0.05 0.09 -0.04 0.89 0.99 2dasA15 THR 16 H 0.00 0.21 0.08 -0.55 8.28 8.02 2dasA15 THR 16 HA 0.00 0.18 0.98 -0.75 4.39 4.80 2dasA15 THR 16 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 2dasA15 THR 16 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 2dasA15 LYS 17 H 0.00 0.17 0.12 -0.55 8.42 8.16 2dasA15 LYS 17 HA 0.00 0.16 0.82 -0.75 4.32 4.54 2dasA15 LYS 17 HB2 0.00 0.03 0.07 -0.04 1.87 1.94 2dasA15 LYS 17 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 2dasA15 LYS 17 HG2 -0.00 0.21 -0.09 -0.04 1.46 1.54 2dasA15 LYS 17 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 2dasA15 LYS 17 HD2 0.00 -0.03 0.07 -0.04 1.69 1.69 2dasA15 LYS 17 HD3 0.00 -0.04 0.18 -0.04 1.68 1.77 2dasA15 LYS 17 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 2dasA15 LYS 17 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2dasA15 PRO 18 HA -0.00 0.10 0.36 -0.51 4.44 4.39 2dasA15 PRO 18 HB2 -0.00 -0.12 0.11 -0.04 2.28 2.23 2dasA15 PRO 18 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2dasA15 PRO 18 HG2 -0.00 0.05 -0.02 -0.04 2.03 2.02 2dasA15 PRO 18 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2dasA15 PRO 18 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2dasA15 PRO 18 HD3 0.00 0.20 0.21 -0.04 3.65 4.02 2dasA15 ALA 19 H -0.00 0.12 0.03 -0.55 8.40 8.00 2dasA15 ALA 19 HA -0.00 0.25 0.86 -0.75 4.34 4.69 2dasA15 ALA 19 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.48 2dasA15 LYS 20 H -0.00 0.27 -0.12 -0.55 8.42 8.01 2dasA15 LYS 20 HA -0.00 0.15 0.56 -0.75 4.32 4.27 2dasA15 LYS 20 HB2 -0.00 0.05 0.12 -0.04 1.87 2.00 2dasA15 LYS 20 HB3 -0.00 0.01 -0.29 -0.04 1.79 1.47 2dasA15 LYS 20 HG2 -0.00 0.03 -0.56 -0.04 1.46 0.89 2dasA15 LYS 20 HG3 0.00 0.02 -0.14 -0.04 1.46 1.30 2dasA15 LYS 20 HD2 -0.00 -0.04 -0.13 -0.04 1.69 1.47 2dasA15 LYS 20 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.49 2dasA15 LYS 20 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 2dasA15 LYS 20 HE3 -0.00 0.03 -0.16 -0.04 2.99 2.82 2dasA15 ILE 21 H -0.00 0.26 0.15 -0.55 8.25 8.11 2dasA15 ILE 21 HA -0.01 0.18 0.95 -0.75 4.18 4.54 2dasA15 ILE 21 HB -0.01 0.06 0.01 -0.04 1.89 1.91 2dasA15 ILE 21 HG12 -0.01 0.05 -0.12 -0.04 1.49 1.36 2dasA15 ILE 21 HG13 -0.01 -0.11 -0.38 -0.04 1.21 0.67 2dasA15 ILE 21 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2dasA15 ILE 21 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 2dasA15 THR 22 H -0.02 0.22 0.13 -0.55 8.28 8.06 2dasA15 THR 22 HA 0.00 0.22 0.96 -0.75 4.39 4.82 2dasA15 THR 22 HB -0.00 -0.14 -0.15 -0.04 4.32 4.00 2dasA15 THR 22 HG23 0.00 0.00 -0.59 -0.04 1.22 0.60 2dasA15 CYS 23 H 0.01 0.26 0.24 -0.55 8.50 8.47 2dasA15 CYS 23 HA -0.04 0.19 0.53 -0.75 4.58 4.51 2dasA15 CYS 23 HB2 0.08 0.15 0.20 -0.04 2.97 3.36 2dasA15 CYS 23 HB3 0.07 -0.23 0.31 -0.04 2.97 3.07 2dasA15 ALA 24 H -0.35 0.52 0.33 -0.55 8.40 8.35 2dasA15 ALA 24 HA -0.11 0.16 0.50 -0.75 4.34 4.13 2dasA15 ALA 24 HB3 -0.63 0.09 0.18 -0.04 1.41 1.01 2dasA15 ASN 25 H 0.16 -0.29 -0.84 -0.55 8.53 7.01 2dasA15 ASN 25 HA 0.32 0.36 0.90 -0.75 4.76 5.58 2dasA15 ASN 25 HB2 0.60 0.00 -0.16 -0.04 2.88 3.28 2dasA15 ASN 25 HB3 0.23 -0.21 0.09 -0.04 2.79 2.86 2dasA15 ASN 25 HD21 0.07 -0.10 -0.18 -0.04 7.03 6.79 2dasA15 ASN 25 HD22 0.03 0.10 -0.08 -0.04 7.74 7.75 2dasA15 CYS 26 H 0.13 -0.13 0.11 -0.55 8.50 8.07 2dasA15 CYS 26 HA 0.05 0.29 0.70 -0.75 4.58 4.86 2dasA15 CYS 26 HB2 0.03 0.10 0.04 -0.04 2.97 3.11 2dasA15 CYS 26 HB3 0.05 0.03 0.04 -0.04 2.97 3.04 2dasA15 LYS 27 H 0.06 -0.13 -0.04 -0.55 8.42 7.76 2dasA15 LYS 27 HA 0.01 0.22 0.35 -0.75 4.32 4.15 2dasA15 LYS 27 HB2 0.02 0.26 0.07 -0.04 1.87 2.18 2dasA15 LYS 27 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 2dasA15 LYS 27 HG2 0.03 -0.06 -0.46 -0.04 1.46 0.94 2dasA15 LYS 27 HG3 0.02 0.02 -0.18 -0.04 1.46 1.28 2dasA15 LYS 27 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 2dasA15 LYS 27 HD3 -0.00 0.10 -0.05 -0.04 1.68 1.69 2dasA15 LYS 27 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2dasA15 LYS 27 HE3 0.02 0.05 -0.12 -0.04 2.99 2.90 2dasA15 LYS 28 H 0.03 -0.18 0.07 -0.55 8.42 7.79 2dasA15 LYS 28 HA 0.02 0.33 0.79 -0.75 4.32 4.70 2dasA15 LYS 28 HB2 0.04 -0.20 0.05 -0.04 1.87 1.71 2dasA15 LYS 28 HB3 0.03 0.10 -0.10 -0.04 1.79 1.77 2dasA15 LYS 28 HG2 0.02 0.09 -0.00 -0.04 1.46 1.52 2dasA15 LYS 28 HG3 0.02 0.09 -0.22 -0.04 1.46 1.32 2dasA15 LYS 28 HD2 0.02 0.05 -0.04 -0.04 1.69 1.68 2dasA15 LYS 28 HD3 0.03 -0.14 -0.03 -0.04 1.68 1.49 2dasA15 LYS 28 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 2dasA15 LYS 28 HE3 0.02 0.07 -0.02 -0.04 2.99 3.02 2dasA15 PRO 29 HA 0.01 0.12 0.44 -0.51 4.44 4.50 2dasA15 PRO 29 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 2dasA15 PRO 29 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2dasA15 PRO 29 HG2 0.01 -0.00 0.15 -0.04 2.03 2.15 2dasA15 PRO 29 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 2dasA15 PRO 29 HD2 0.01 0.05 0.19 -0.04 3.68 3.90 2dasA15 PRO 29 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 2dasA15 LEU 30 H 0.01 0.41 0.46 -0.55 8.37 8.71 2dasA15 LEU 30 HA 0.02 -0.02 0.58 -0.75 4.35 4.18 2dasA15 LEU 30 HB2 0.01 0.06 -0.06 -0.04 1.64 1.61 2dasA15 LEU 30 HB3 0.03 0.08 -0.05 -0.04 1.64 1.66 2dasA15 LEU 30 HG 0.02 0.12 0.06 -0.04 1.64 1.80 2dasA15 LEU 30 HD13 0.02 -0.00 -0.51 -0.04 0.93 0.40 2dasA15 LEU 30 HD23 0.05 -0.04 -0.09 -0.04 0.89 0.78 2dasA15 GLN 31 H 0.02 0.04 0.16 -0.55 8.47 8.15 2dasA15 GLN 31 HA 0.01 0.19 0.63 -0.75 4.36 4.43 2dasA15 GLN 31 HB2 0.01 -0.03 0.15 -0.04 2.15 2.24 2dasA15 GLN 31 HB3 0.01 -0.17 0.17 -0.04 2.02 1.99 2dasA15 GLN 31 HG2 0.01 0.11 -0.02 -0.04 2.40 2.45 2dasA15 GLN 31 HG3 0.01 0.00 0.06 -0.04 2.39 2.42 2dasA15 GLN 31 HE21 0.01 0.03 -0.00 -0.04 6.97 6.96 2dasA15 GLN 31 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 2dasA15 LYS 32 H 0.00 0.10 0.16 -0.55 8.42 8.13 2dasA15 LYS 32 HA -0.00 0.16 0.42 -0.75 4.32 4.15 2dasA15 LYS 32 HB2 0.00 -0.01 0.16 -0.04 1.87 1.99 2dasA15 LYS 32 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.79 2dasA15 LYS 32 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 2dasA15 LYS 32 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 2dasA15 LYS 32 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.53 2dasA15 LYS 32 HD3 -0.00 0.07 -0.27 -0.04 1.68 1.43 2dasA15 LYS 32 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2dasA15 LYS 32 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2dasA15 GLY 33 H 0.00 -0.02 -0.01 -0.55 8.43 7.85 2dasA15 GLY 33 HA2 -0.00 0.11 0.41 -0.51 4.01 4.02 2dasA15 GLY 33 HA3 0.00 -0.04 0.26 -0.51 4.01 3.73 2dasA15 GLN 34 H 0.01 -0.14 -0.30 -0.55 8.47 7.50 2dasA15 GLN 34 HA 0.02 -0.07 0.33 -0.75 4.36 3.89 2dasA15 GLN 34 HB2 0.02 0.13 0.03 -0.04 2.15 2.29 2dasA15 GLN 34 HB3 0.04 0.13 0.01 -0.04 2.02 2.17 2dasA15 GLN 34 HG2 0.02 -0.08 0.08 -0.04 2.40 2.38 2dasA15 GLN 34 HG3 0.02 -0.10 0.13 -0.04 2.39 2.40 2dasA15 GLN 34 HE21 0.04 -0.00 0.03 -0.04 6.97 7.00 2dasA15 GLN 34 HE22 0.04 -0.00 0.04 -0.04 7.69 7.72 2dasA15 THR 35 H 0.03 -0.03 0.21 -0.55 8.28 7.94 2dasA15 THR 35 HA -0.04 0.14 0.56 -0.75 4.39 4.30 2dasA15 THR 35 HB -0.02 -0.01 0.16 -0.04 4.32 4.41 2dasA15 THR 35 HG23 0.14 -0.01 -0.01 -0.04 1.22 1.30 2dasA15 ALA 36 H -0.11 0.15 0.22 -0.55 8.40 8.11 2dasA15 ALA 36 HA 0.12 0.39 1.01 -0.75 4.34 5.11 2dasA15 ALA 36 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 2dasA15 TYR 37 H 0.31 0.47 0.22 -0.55 8.29 8.73 2dasA15 TYR 37 HA 0.06 0.20 0.96 -0.75 4.56 5.03 2dasA15 TYR 37 HB2 0.15 -0.14 -0.14 -0.04 3.06 2.89 2dasA15 TYR 37 HB3 0.07 0.07 -0.13 -0.04 2.98 2.95 2dasA15 TYR 37 HD2 0.05 0.12 -0.36 -0.04 7.15 6.91 2dasA15 TYR 37 HE2 0.02 0.14 -0.04 -0.04 6.85 6.93 2dasA15 GLN 38 H 0.10 0.21 0.13 -0.55 8.47 8.37 2dasA15 GLN 38 HA 0.19 0.32 1.00 -0.75 4.36 5.12 2dasA15 GLN 38 HB2 0.03 -0.07 -0.11 -0.04 2.15 1.96 2dasA15 GLN 38 HB3 0.03 -0.02 -0.07 -0.04 2.02 1.93 2dasA15 GLN 38 HG2 0.02 0.14 0.02 -0.04 2.40 2.54 2dasA15 GLN 38 HG3 0.01 0.22 -0.06 -0.04 2.39 2.52 2dasA15 GLN 38 HE21 -0.01 0.15 0.03 -0.04 6.97 7.09 2dasA15 GLN 38 HE22 -0.02 -0.08 -0.01 -0.04 7.69 7.53 2dasA15 ARG 39 H 0.12 0.27 0.15 -0.55 8.46 8.45 2dasA15 ARG 39 HA 0.07 0.11 0.91 -0.75 4.34 4.68 2dasA15 ARG 39 HB2 0.12 -0.00 0.07 -0.04 1.90 2.05 2dasA15 ARG 39 HB3 0.06 0.10 -0.02 -0.04 1.80 1.90 2dasA15 ARG 39 HG2 0.08 -0.10 -0.28 -0.04 1.67 1.34 2dasA15 ARG 39 HG3 0.04 0.12 -0.04 -0.04 1.67 1.75 2dasA15 ARG 39 HD2 0.04 -0.05 0.06 -0.04 3.22 3.24 2dasA15 ARG 39 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.04 2dasA15 LYS 40 H 0.03 0.09 0.12 -0.55 8.42 8.10 2dasA15 LYS 40 HA 0.01 0.00 0.34 -0.75 4.32 3.92 2dasA15 LYS 40 HB2 0.02 0.01 0.14 -0.04 1.87 1.99 2dasA15 LYS 40 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2dasA15 LYS 40 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2dasA15 LYS 40 HG3 0.01 -0.07 0.07 -0.04 1.46 1.42 2dasA15 LYS 40 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 2dasA15 LYS 40 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2dasA15 LYS 40 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2dasA15 LYS 40 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2dasA15 GLY 41 H 0.00 0.07 0.16 -0.55 8.43 8.11 2dasA15 GLY 41 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 2dasA15 GLY 41 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 2dasA15 SER 42 H -0.02 0.14 -0.05 -0.55 8.46 7.97 2dasA15 SER 42 HA -0.09 0.02 0.53 -0.75 4.49 4.20 2dasA15 SER 42 HB2 0.01 0.26 -0.37 -0.04 3.95 3.81 2dasA15 SER 42 HB3 0.00 -0.01 0.02 -0.04 3.93 3.89 2dasA15 ALA 43 H -0.28 0.19 0.07 -0.55 8.40 7.83 2dasA15 ALA 43 HA -0.11 0.21 0.84 -0.75 4.34 4.53 2dasA15 ALA 43 HB3 -0.16 0.01 0.13 -0.04 1.41 1.35 2dasA15 HIS 44 H -0.11 0.21 -0.36 -0.55 8.41 7.60 2dasA15 HIS 44 HA -0.21 0.17 0.98 -0.75 4.63 4.81 2dasA15 HIS 44 HB2 -0.29 -0.02 0.07 -0.04 3.26 2.97 2dasA15 HIS 44 HB3 -0.60 0.06 0.03 -0.04 3.20 2.65 2dasA15 HIS 44 HD2 -0.13 0.07 0.09 -0.04 6.97 6.95 2dasA15 HIS 44 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2dasA15 LEU 45 H -0.18 0.16 0.16 -0.55 8.37 7.96 2dasA15 LEU 45 HA -0.08 0.24 0.73 -0.75 4.35 4.48 2dasA15 LEU 45 HB2 -0.10 0.04 0.05 -0.04 1.64 1.59 2dasA15 LEU 45 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 2dasA15 LEU 45 HG -0.05 -0.02 -0.20 -0.04 1.64 1.32 2dasA15 LEU 45 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.80 2dasA15 LEU 45 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.67 2dasA15 PHE 46 H 0.13 0.18 0.25 -0.55 8.34 8.35 2dasA15 PHE 46 HA 0.04 -0.07 0.88 -0.75 4.62 4.71 2dasA15 PHE 46 HB2 0.11 0.17 0.06 -0.04 3.15 3.45 2dasA15 PHE 46 HB3 0.03 -0.20 0.10 -0.04 3.06 2.95 2dasA15 PHE 46 HD2 0.03 0.00 -0.08 -0.04 7.28 7.19 2dasA15 PHE 46 HE2 -0.01 0.06 -0.25 -0.04 7.38 7.15 2dasA15 PHE 46 HZ -0.87 0.07 -0.11 -0.04 7.32 6.37 2dasA15 CYS 47 H 0.23 0.01 0.21 -0.55 8.50 8.40 2dasA15 CYS 47 HA 0.15 0.29 0.58 -0.75 4.58 4.85 2dasA15 CYS 47 HB2 0.08 0.11 0.06 -0.04 2.97 3.17 2dasA15 CYS 47 HB3 0.09 -0.08 0.14 -0.04 2.97 3.08 2dasA15 SER 48 H 0.06 0.02 0.09 -0.55 8.46 8.09 2dasA15 SER 48 HA -0.55 0.27 0.54 -0.75 4.49 4.00 2dasA15 SER 48 HB2 -0.09 -0.07 -0.05 -0.04 3.95 3.69 2dasA15 SER 48 HB3 -0.20 -0.02 0.09 -0.04 3.93 3.76 2dasA15 THR 49 H -1.05 0.27 0.09 -0.55 8.28 7.04 2dasA15 THR 49 HA -0.40 0.09 0.31 -0.75 4.39 3.63 2dasA15 THR 49 HB -0.17 0.09 -0.04 -0.04 4.32 4.16 2dasA15 THR 49 HG23 -0.31 0.03 0.03 -0.04 1.22 0.94 2dasA15 THR 50 H -0.20 0.11 -0.18 -0.55 8.28 7.46 2dasA15 THR 50 HA -0.10 0.10 0.29 -0.75 4.39 3.94 2dasA15 THR 50 HB -0.08 0.03 0.06 -0.04 4.32 4.29 2dasA15 THR 50 HG23 -0.07 -0.02 -0.13 -0.04 1.22 0.97 2dasA15 CYS 51 H -0.14 0.22 -0.55 -0.55 8.50 7.48 2dasA15 CYS 51 HA -0.07 0.18 0.66 -0.75 4.58 4.59 2dasA15 CYS 51 HB2 0.03 -0.05 0.22 -0.04 2.97 3.14 2dasA15 CYS 51 HB3 0.17 -0.01 0.01 -0.04 2.97 3.10 2dasA15 LEU 52 H -0.36 0.31 0.11 -0.55 8.37 7.88 2dasA15 LEU 52 HA -2.60 0.04 0.24 -0.75 4.35 1.27 2dasA15 LEU 52 HB2 -0.08 0.01 -0.09 -0.04 1.64 1.44 2dasA15 LEU 52 HB3 -0.25 -0.08 0.03 -0.04 1.64 1.29 2dasA15 LEU 52 HG -0.15 0.04 -0.25 -0.04 1.64 1.23 2dasA15 LEU 52 HD13 0.19 0.01 -0.43 -0.04 0.93 0.66 2dasA15 LEU 52 HD23 -0.08 0.00 -0.30 -0.04 0.89 0.47 2dasA15 SER 53 H -0.25 0.60 -0.47 -0.55 8.46 7.79 2dasA15 SER 53 HA -0.10 0.08 0.57 -0.75 4.49 4.28 2dasA15 SER 53 HB2 -0.09 -0.09 -0.05 -0.04 3.95 3.67 2dasA15 SER 53 HB3 -0.10 0.02 -0.06 -0.04 3.93 3.75 2dasA15 SER 54 H -0.12 0.21 -0.10 -0.55 8.46 7.90 2dasA15 SER 54 HA -0.04 0.01 0.34 -0.75 4.49 4.04 2dasA15 SER 54 HB2 -0.06 -0.04 0.43 -0.04 3.95 4.24 2dasA15 SER 54 HB3 -0.03 -0.04 -0.00 -0.04 3.93 3.82 2dasA15 PHE 55 H -0.02 0.61 -0.26 -0.55 8.34 8.11 2dasA15 PHE 55 HA 0.00 -0.04 0.28 -0.75 4.62 4.11 2dasA15 PHE 55 HB2 -0.08 -0.09 -0.05 -0.04 3.15 2.88 2dasA15 PHE 55 HB3 -0.08 0.06 -0.05 -0.04 3.06 2.94 2dasA15 PHE 55 HD2 0.20 -0.02 -0.21 -0.04 7.28 7.22 2dasA15 PHE 55 HE2 0.05 0.06 0.04 -0.04 7.38 7.49 2dasA15 PHE 55 HZ 0.00 -0.05 0.01 -0.04 7.32 7.25 2dasA15 SER 56 H 0.11 0.23 -0.38 -0.55 8.46 7.87 2dasA15 SER 56 HA 0.17 -0.12 0.36 -0.75 4.49 4.15 2dasA15 SER 56 HB2 0.06 -0.16 0.08 -0.04 3.95 3.89 2dasA15 SER 56 HB3 0.05 0.02 0.15 -0.04 3.93 4.11 2dasA15 SER 57 H 0.05 0.00 0.20 -0.55 8.46 8.16 2dasA15 SER 57 HA -0.03 0.13 0.44 -0.75 4.49 4.27 2dasA15 SER 57 HB2 0.02 -0.12 0.20 -0.04 3.95 4.01 2dasA15 SER 57 HB3 -0.00 0.06 0.04 -0.04 3.93 3.98 2dasA15 GLY 58 H 0.01 -0.07 -0.07 -0.55 8.43 7.75 2dasA15 GLY 58 HA2 0.00 -0.06 0.24 -0.51 4.01 3.69 2dasA15 GLY 58 HA3 -0.01 0.19 0.34 -0.51 4.01 4.03 2dasA15 PRO 59 HA -0.00 0.03 0.42 -0.51 4.44 4.37 2dasA15 PRO 59 HB2 -0.00 0.01 0.09 -0.04 2.28 2.33 2dasA15 PRO 59 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2dasA15 PRO 59 HG2 -0.01 0.05 0.15 -0.04 2.03 2.18 2dasA15 PRO 59 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 2dasA15 PRO 59 HD2 -0.01 0.18 0.17 -0.04 3.68 3.98 2dasA15 PRO 59 HD3 -0.00 0.06 0.14 -0.04 3.65 3.81 2dasA15 SER 60 H -0.00 0.23 0.24 -0.55 8.46 8.37 2dasA15 SER 60 HA -0.01 0.13 0.76 -0.75 4.49 4.61 2dasA15 SER 60 HB2 -0.01 0.13 -0.04 -0.04 3.95 3.99 2dasA15 SER 60 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.92 2dasA15 SER 61 H -0.01 0.19 0.13 -0.55 8.46 8.23 2dasA15 SER 61 HA -0.00 0.09 0.73 -0.75 4.49 4.55 2dasA15 SER 61 HB2 -0.01 0.02 0.02 -0.04 3.95 3.95 2dasA15 SER 61 HB3 -0.01 0.01 0.16 -0.04 3.93 4.06 2dasA15 GLY 62 H -0.00 0.20 0.08 -0.55 8.43 8.15 2dasA15 GLY 62 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 2dasA15 GLY 62 HA3 -0.01 0.16 0.32 -0.51 4.01 3.98