============================================================================= 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 3.260 -13.180 -10.394 -99.200 -91.000 HIS 44 0.900 -6.821 -4.005 -4.668 -99.200 -91.000 PHE 46 1.000 -2.530 -9.566 -5.019 -99.200 -91.000 PHE 55 1.000 -7.031 -8.971 -1.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA12 GLY 1 HA2 -0.00 -0.04 0.18 -0.51 4.01 3.64 2dasA12 GLY 1 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.59 2dasA12 SER 2 H -0.00 0.18 0.10 -0.55 8.46 8.20 2dasA12 SER 2 HA -0.00 0.03 0.49 -0.75 4.49 4.25 2dasA12 SER 2 HB2 -0.00 0.19 0.04 -0.04 3.95 4.15 2dasA12 SER 2 HB3 -0.00 -0.07 -0.12 -0.04 3.93 3.70 2dasA12 SER 3 H -0.00 0.14 0.15 -0.55 8.46 8.20 2dasA12 SER 3 HA -0.00 0.22 0.93 -0.75 4.49 4.88 2dasA12 SER 3 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2dasA12 SER 3 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 2dasA12 GLY 4 H -0.00 0.23 0.17 -0.55 8.43 8.28 2dasA12 GLY 4 HA2 -0.00 0.09 0.61 -0.51 4.01 4.20 2dasA12 GLY 4 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2dasA12 SER 5 H -0.00 0.21 0.06 -0.55 8.46 8.19 2dasA12 SER 5 HA -0.00 0.05 0.53 -0.75 4.49 4.31 2dasA12 SER 5 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 2dasA12 SER 5 HB3 -0.00 0.16 -0.01 -0.04 3.93 4.04 2dasA12 SER 6 H -0.00 0.27 0.19 -0.55 8.46 8.37 2dasA12 SER 6 HA -0.00 0.16 0.68 -0.75 4.49 4.58 2dasA12 SER 6 HB2 -0.00 0.01 -0.23 -0.04 3.95 3.68 2dasA12 SER 6 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.84 2dasA12 GLY 7 H -0.00 0.16 0.12 -0.55 8.43 8.17 2dasA12 GLY 7 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 2dasA12 GLY 7 HA3 -0.00 0.18 0.73 -0.51 4.01 4.40 2dasA12 GLN 8 H -0.00 0.22 0.16 -0.55 8.47 8.30 2dasA12 GLN 8 HA -0.01 0.10 0.52 -0.75 4.36 4.22 2dasA12 GLN 8 HB2 -0.00 0.06 0.07 -0.04 2.15 2.24 2dasA12 GLN 8 HB3 -0.00 0.11 -0.03 -0.04 2.02 2.05 2dasA12 GLN 8 HG2 -0.00 -0.15 -0.14 -0.04 2.40 2.06 2dasA12 GLN 8 HG3 -0.00 0.09 -0.01 -0.04 2.39 2.42 2dasA12 GLN 8 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2dasA12 GLN 8 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2dasA12 PRO 9 HA -0.01 0.07 0.43 -0.51 4.44 4.42 2dasA12 PRO 9 HB2 -0.01 0.06 0.09 -0.04 2.28 2.38 2dasA12 PRO 9 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2dasA12 PRO 9 HG2 -0.01 0.04 -0.06 -0.04 2.03 1.97 2dasA12 PRO 9 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2dasA12 PRO 9 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 2dasA12 PRO 9 HD3 -0.01 0.13 0.12 -0.04 3.65 3.85 2dasA12 THR 10 H -0.01 0.15 0.17 -0.55 8.28 8.05 2dasA12 THR 10 HA -0.01 0.21 0.94 -0.75 4.39 4.78 2dasA12 THR 10 HB -0.01 0.04 -0.04 -0.04 4.32 4.27 2dasA12 THR 10 HG23 -0.00 0.03 -0.16 -0.04 1.22 1.04 2dasA12 ALA 11 H -0.01 0.21 0.10 -0.55 8.40 8.16 2dasA12 ALA 11 HA -0.01 0.10 0.94 -0.75 4.34 4.62 2dasA12 ALA 11 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 2dasA12 GLN 12 H -0.01 0.13 0.16 -0.55 8.47 8.21 2dasA12 GLN 12 HA -0.00 0.14 0.62 -0.75 4.36 4.36 2dasA12 GLN 12 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.19 2dasA12 GLN 12 HB3 -0.01 0.01 0.02 -0.04 2.02 2.01 2dasA12 GLN 12 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.35 2dasA12 GLN 12 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.22 2dasA12 GLN 12 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 2dasA12 GLN 12 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 2dasA12 GLN 13 H -0.01 0.00 0.09 -0.55 8.47 8.01 2dasA12 GLN 13 HA -0.00 0.25 0.86 -0.75 4.36 4.72 2dasA12 GLN 13 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.16 2dasA12 GLN 13 HB3 -0.01 0.00 -0.03 -0.04 2.02 1.94 2dasA12 GLN 13 HG2 -0.01 0.02 -0.35 -0.04 2.40 2.02 2dasA12 GLN 13 HG3 -0.01 0.03 -0.06 -0.04 2.39 2.30 2dasA12 GLN 13 HE21 -0.01 0.04 -0.08 -0.04 6.97 6.88 2dasA12 GLN 13 HE22 -0.01 0.01 0.05 -0.04 7.69 7.69 2dasA12 GLN 14 H -0.00 0.18 0.03 -0.55 8.47 8.13 2dasA12 GLN 14 HA -0.01 0.12 0.67 -0.75 4.36 4.39 2dasA12 GLN 14 HB2 -0.00 0.07 -0.30 -0.04 2.15 1.87 2dasA12 GLN 14 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 2dasA12 GLN 14 HG2 -0.00 -0.01 -0.16 -0.04 2.40 2.18 2dasA12 GLN 14 HG3 -0.00 0.04 0.03 -0.04 2.39 2.41 2dasA12 GLN 14 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.91 2dasA12 GLN 14 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 2dasA12 LEU 15 H -0.01 0.27 0.07 -0.55 8.37 8.15 2dasA12 LEU 15 HA -0.00 0.16 0.71 -0.75 4.35 4.47 2dasA12 LEU 15 HB2 -0.00 0.08 -0.06 -0.04 1.64 1.61 2dasA12 LEU 15 HB3 -0.00 -0.07 0.14 -0.04 1.64 1.67 2dasA12 LEU 15 HG -0.00 0.24 -0.30 -0.04 1.64 1.53 2dasA12 LEU 15 HD13 -0.01 -0.04 -0.23 -0.04 0.93 0.62 2dasA12 LEU 15 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2dasA12 THR 16 H -0.00 0.09 0.11 -0.55 8.28 7.93 2dasA12 THR 16 HA -0.00 -0.01 0.36 -0.75 4.39 3.98 2dasA12 THR 16 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 2dasA12 THR 16 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.04 2dasA12 LYS 17 H -0.00 0.09 0.21 -0.55 8.42 8.16 2dasA12 LYS 17 HA -0.01 0.20 0.99 -0.75 4.32 4.75 2dasA12 LYS 17 HB2 -0.01 0.07 0.07 -0.04 1.87 1.96 2dasA12 LYS 17 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 2dasA12 LYS 17 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 2dasA12 LYS 17 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 2dasA12 LYS 17 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 2dasA12 LYS 17 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 2dasA12 LYS 17 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2dasA12 LYS 17 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2dasA12 PRO 18 HA -0.01 -0.01 0.44 -0.51 4.44 4.35 2dasA12 PRO 18 HB2 -0.01 0.19 -0.03 -0.04 2.28 2.39 2dasA12 PRO 18 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 2dasA12 PRO 18 HG2 -0.01 0.06 -0.00 -0.04 2.03 2.04 2dasA12 PRO 18 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2dasA12 PRO 18 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 2dasA12 PRO 18 HD3 -0.01 0.16 0.17 -0.04 3.65 3.93 2dasA12 ALA 19 H -0.01 0.04 0.17 -0.55 8.40 8.06 2dasA12 ALA 19 HA -0.00 0.16 0.60 -0.75 4.34 4.34 2dasA12 ALA 19 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 2dasA12 LYS 20 H -0.01 -0.00 0.09 -0.55 8.42 7.95 2dasA12 LYS 20 HA -0.01 0.25 0.82 -0.75 4.32 4.63 2dasA12 LYS 20 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 2dasA12 LYS 20 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.72 2dasA12 LYS 20 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.30 2dasA12 LYS 20 HG3 -0.01 0.03 -0.30 -0.04 1.46 1.14 2dasA12 LYS 20 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 2dasA12 LYS 20 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 2dasA12 LYS 20 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.85 2dasA12 LYS 20 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.86 2dasA12 ILE 21 H -0.01 0.21 0.11 -0.55 8.25 8.02 2dasA12 ILE 21 HA -0.02 0.16 0.92 -0.75 4.18 4.49 2dasA12 ILE 21 HB -0.01 0.12 0.07 -0.04 1.89 2.03 2dasA12 ILE 21 HG12 -0.02 0.04 -0.15 -0.04 1.49 1.32 2dasA12 ILE 21 HG13 -0.01 -0.05 -0.45 -0.04 1.21 0.66 2dasA12 ILE 21 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2dasA12 ILE 21 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 2dasA12 THR 22 H -0.03 0.26 0.13 -0.55 8.28 8.09 2dasA12 THR 22 HA -0.01 0.21 0.86 -0.75 4.39 4.70 2dasA12 THR 22 HB -0.01 -0.14 -0.20 -0.04 4.32 3.93 2dasA12 THR 22 HG23 -0.00 0.05 -0.42 -0.04 1.22 0.81 2dasA12 CYS 23 H -0.00 0.29 0.23 -0.55 8.50 8.47 2dasA12 CYS 23 HA -0.07 0.17 0.44 -0.75 4.58 4.37 2dasA12 CYS 23 HB2 0.05 0.15 0.19 -0.04 2.97 3.33 2dasA12 CYS 23 HB3 0.05 -0.24 0.29 -0.04 2.97 3.02 2dasA12 ALA 24 H -0.40 0.47 0.31 -0.55 8.40 8.23 2dasA12 ALA 24 HA -0.15 0.18 0.54 -0.75 4.34 4.15 2dasA12 ALA 24 HB3 -0.79 0.03 0.19 -0.04 1.41 0.79 2dasA12 ASN 25 H 0.11 -0.26 -0.85 -0.55 8.53 6.98 2dasA12 ASN 25 HA 0.35 0.34 0.84 -0.75 4.76 5.54 2dasA12 ASN 25 HB2 0.55 0.01 -0.20 -0.04 2.88 3.20 2dasA12 ASN 25 HB3 0.22 -0.21 0.08 -0.04 2.79 2.84 2dasA12 ASN 25 HD21 0.08 -0.10 -0.17 -0.04 7.03 6.80 2dasA12 ASN 25 HD22 0.05 0.09 -0.10 -0.04 7.74 7.74 2dasA12 CYS 26 H 0.12 -0.12 0.11 -0.55 8.50 8.06 2dasA12 CYS 26 HA 0.05 0.30 0.72 -0.75 4.58 4.90 2dasA12 CYS 26 HB2 0.03 0.11 0.05 -0.04 2.97 3.12 2dasA12 CYS 26 HB3 0.04 0.03 0.04 -0.04 2.97 3.04 2dasA12 LYS 27 H 0.05 -0.15 -0.04 -0.55 8.42 7.72 2dasA12 LYS 27 HA 0.01 0.23 0.32 -0.75 4.32 4.12 2dasA12 LYS 27 HB2 0.02 0.26 0.10 -0.04 1.87 2.21 2dasA12 LYS 27 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 2dasA12 LYS 27 HG2 0.04 -0.05 -0.54 -0.04 1.46 0.86 2dasA12 LYS 27 HG3 0.02 0.02 -0.16 -0.04 1.46 1.30 2dasA12 LYS 27 HD2 -0.00 0.16 -0.02 -0.04 1.69 1.78 2dasA12 LYS 27 HD3 0.02 0.01 -0.12 -0.04 1.68 1.54 2dasA12 LYS 27 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2dasA12 LYS 27 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2dasA12 LYS 28 H 0.02 -0.19 0.06 -0.55 8.42 7.76 2dasA12 LYS 28 HA 0.01 0.32 0.74 -0.75 4.32 4.64 2dasA12 LYS 28 HB2 0.03 -0.22 0.07 -0.04 1.87 1.71 2dasA12 LYS 28 HB3 0.02 0.11 -0.10 -0.04 1.79 1.77 2dasA12 LYS 28 HG2 0.01 0.10 -0.00 -0.04 1.46 1.53 2dasA12 LYS 28 HG3 0.02 0.06 -0.19 -0.04 1.46 1.31 2dasA12 LYS 28 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 2dasA12 LYS 28 HD3 0.02 -0.15 -0.02 -0.04 1.68 1.49 2dasA12 LYS 28 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2dasA12 LYS 28 HE3 0.01 0.07 -0.01 -0.04 2.99 3.02 2dasA12 PRO 29 HA 0.00 0.16 0.46 -0.51 4.44 4.56 2dasA12 PRO 29 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 2dasA12 PRO 29 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 2dasA12 PRO 29 HG2 0.01 -0.00 0.16 -0.04 2.03 2.15 2dasA12 PRO 29 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 2dasA12 PRO 29 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 2dasA12 PRO 29 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 2dasA12 LEU 30 H 0.00 0.44 0.40 -0.55 8.37 8.66 2dasA12 LEU 30 HA 0.02 -0.02 0.59 -0.75 4.35 4.19 2dasA12 LEU 30 HB2 0.01 0.04 -0.01 -0.04 1.64 1.63 2dasA12 LEU 30 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 2dasA12 LEU 30 HG 0.01 0.16 0.02 -0.04 1.64 1.80 2dasA12 LEU 30 HD13 -0.00 -0.02 -0.48 -0.04 0.93 0.39 2dasA12 LEU 30 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 2dasA12 GLN 31 H 0.01 0.10 0.19 -0.55 8.47 8.23 2dasA12 GLN 31 HA 0.01 0.07 0.30 -0.75 4.36 3.98 2dasA12 GLN 31 HB2 0.01 -0.08 0.05 -0.04 2.15 2.09 2dasA12 GLN 31 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2dasA12 GLN 31 HG2 0.01 0.05 0.13 -0.04 2.40 2.55 2dasA12 GLN 31 HG3 0.01 0.01 0.05 -0.04 2.39 2.41 2dasA12 GLN 31 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 2dasA12 GLN 31 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 2dasA12 LYS 32 H 0.00 0.12 0.11 -0.55 8.42 8.10 2dasA12 LYS 32 HA 0.00 0.18 0.64 -0.75 4.32 4.39 2dasA12 LYS 32 HB2 0.00 -0.03 0.25 -0.04 1.87 2.05 2dasA12 LYS 32 HB3 -0.00 0.05 0.11 -0.04 1.79 1.91 2dasA12 LYS 32 HG2 0.00 -0.07 0.05 -0.04 1.46 1.41 2dasA12 LYS 32 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 2dasA12 LYS 32 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 2dasA12 LYS 32 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 2dasA12 LYS 32 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 2dasA12 LYS 32 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2dasA12 GLY 33 H 0.00 0.43 0.02 -0.55 8.43 8.34 2dasA12 GLY 33 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 2dasA12 GLY 33 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 2dasA12 GLN 34 H 0.01 0.05 -0.19 -0.55 8.47 7.79 2dasA12 GLN 34 HA 0.01 -0.01 0.34 -0.75 4.36 3.96 2dasA12 GLN 34 HB2 0.02 0.03 0.01 -0.04 2.15 2.17 2dasA12 GLN 34 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 2dasA12 GLN 34 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.30 2dasA12 GLN 34 HG3 0.02 -0.03 0.05 -0.04 2.39 2.38 2dasA12 GLN 34 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 2dasA12 GLN 34 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2dasA12 THR 35 H 0.02 0.02 0.19 -0.55 8.28 7.96 2dasA12 THR 35 HA -0.01 0.11 0.53 -0.75 4.39 4.27 2dasA12 THR 35 HB 0.00 -0.06 0.12 -0.04 4.32 4.35 2dasA12 THR 35 HG23 -0.12 -0.02 -0.04 -0.04 1.22 1.00 2dasA12 ALA 36 H -0.02 0.18 0.22 -0.55 8.40 8.24 2dasA12 ALA 36 HA 0.20 0.24 0.92 -0.75 4.34 4.94 2dasA12 ALA 36 HB3 0.06 -0.02 0.01 -0.04 1.41 1.42 2dasA12 TYR 37 H 0.43 0.34 0.04 -0.55 8.29 8.55 2dasA12 TYR 37 HA 0.06 0.20 0.82 -0.75 4.56 4.88 2dasA12 TYR 37 HB2 0.13 -0.15 -0.14 -0.04 3.06 2.86 2dasA12 TYR 37 HB3 0.06 0.06 -0.11 -0.04 2.98 2.95 2dasA12 TYR 37 HD2 0.03 0.08 -0.19 -0.04 7.15 7.03 2dasA12 TYR 37 HE2 0.01 0.14 -0.01 -0.04 6.85 6.95 2dasA12 GLN 38 H 0.09 0.26 0.15 -0.55 8.47 8.42 2dasA12 GLN 38 HA 0.19 0.20 0.92 -0.75 4.36 4.91 2dasA12 GLN 38 HB2 0.04 -0.09 -0.21 -0.04 2.15 1.85 2dasA12 GLN 38 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 2dasA12 GLN 38 HG2 0.02 0.13 -0.01 -0.04 2.40 2.51 2dasA12 GLN 38 HG3 0.00 0.11 -0.16 -0.04 2.39 2.30 2dasA12 GLN 38 HE21 -0.03 0.29 0.09 -0.04 6.97 7.28 2dasA12 GLN 38 HE22 -0.03 -0.07 -0.01 -0.04 7.69 7.54 2dasA12 ARG 39 H 0.15 0.17 0.09 -0.55 8.46 8.31 2dasA12 ARG 39 HA 0.07 0.08 0.45 -0.75 4.34 4.18 2dasA12 ARG 39 HB2 0.11 0.04 0.01 -0.04 1.90 2.01 2dasA12 ARG 39 HB3 0.06 -0.14 0.01 -0.04 1.80 1.69 2dasA12 ARG 39 HG2 0.07 -0.01 -0.02 -0.04 1.67 1.67 2dasA12 ARG 39 HG3 0.11 0.03 -0.05 -0.04 1.67 1.72 2dasA12 ARG 39 HD2 0.06 0.09 -0.03 -0.04 3.22 3.30 2dasA12 ARG 39 HD3 0.09 0.02 -0.04 -0.04 3.22 3.25 2dasA12 LYS 40 H 0.03 0.06 0.14 -0.55 8.42 8.10 2dasA12 LYS 40 HA 0.01 0.22 0.69 -0.75 4.32 4.48 2dasA12 LYS 40 HB2 0.02 -0.08 0.19 -0.04 1.87 1.96 2dasA12 LYS 40 HB3 0.01 0.04 0.02 -0.04 1.79 1.82 2dasA12 LYS 40 HG2 0.01 0.06 0.04 -0.04 1.46 1.52 2dasA12 LYS 40 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 2dasA12 LYS 40 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2dasA12 LYS 40 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2dasA12 LYS 40 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2dasA12 LYS 40 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 2dasA12 GLY 41 H 0.02 0.04 0.05 -0.55 8.43 7.99 2dasA12 GLY 41 HA2 -0.00 0.19 0.64 -0.51 4.01 4.33 2dasA12 GLY 41 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 2dasA12 SER 42 H -0.02 0.56 -0.61 -0.55 8.46 7.85 2dasA12 SER 42 HA -0.09 0.08 0.44 -0.75 4.49 4.16 2dasA12 SER 42 HB2 0.04 -0.13 -0.29 -0.04 3.95 3.53 2dasA12 SER 42 HB3 -0.03 -0.07 -0.04 -0.04 3.93 3.75 2dasA12 ALA 43 H -0.37 0.17 0.04 -0.55 8.40 7.69 2dasA12 ALA 43 HA -0.12 0.27 0.85 -0.75 4.34 4.58 2dasA12 ALA 43 HB3 -0.15 0.01 0.12 -0.04 1.41 1.34 2dasA12 HIS 44 H -0.14 0.16 -0.33 -0.55 8.41 7.56 2dasA12 HIS 44 HA -0.22 0.20 0.98 -0.75 4.63 4.83 2dasA12 HIS 44 HB2 -0.27 -0.04 0.03 -0.04 3.26 2.95 2dasA12 HIS 44 HB3 -0.62 0.06 0.06 -0.04 3.20 2.65 2dasA12 HIS 44 HD2 -0.15 0.11 0.01 -0.04 6.97 6.90 2dasA12 HIS 44 HE1 0.04 0.02 -0.02 -0.04 7.75 7.75 2dasA12 LEU 45 H -0.24 0.15 0.18 -0.55 8.37 7.92 2dasA12 LEU 45 HA -0.08 0.29 0.85 -0.75 4.35 4.66 2dasA12 LEU 45 HB2 -0.12 0.02 0.06 -0.04 1.64 1.55 2dasA12 LEU 45 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 2dasA12 LEU 45 HG -0.06 -0.01 -0.20 -0.04 1.64 1.33 2dasA12 LEU 45 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 2dasA12 LEU 45 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 2dasA12 PHE 46 H 0.11 0.34 0.23 -0.55 8.34 8.47 2dasA12 PHE 46 HA -0.00 -0.08 0.81 -0.75 4.62 4.60 2dasA12 PHE 46 HB2 0.06 0.13 -0.02 -0.04 3.15 3.28 2dasA12 PHE 46 HB3 -0.02 -0.21 0.08 -0.04 3.06 2.87 2dasA12 PHE 46 HD2 0.00 -0.03 -0.15 -0.04 7.28 7.06 2dasA12 PHE 46 HE2 -0.08 0.07 -0.26 -0.04 7.38 7.08 2dasA12 PHE 46 HZ -0.61 0.07 -0.09 -0.04 7.32 6.64 2dasA12 CYS 47 H 0.19 0.02 0.22 -0.55 8.50 8.38 2dasA12 CYS 47 HA 0.11 0.27 0.66 -0.75 4.58 4.87 2dasA12 CYS 47 HB2 0.05 0.12 0.07 -0.04 2.97 3.17 2dasA12 CYS 47 HB3 0.06 -0.07 0.13 -0.04 2.97 3.05 2dasA12 SER 48 H 0.00 0.01 0.13 -0.55 8.46 8.06 2dasA12 SER 48 HA -0.51 0.28 0.68 -0.75 4.49 4.19 2dasA12 SER 48 HB2 -0.22 -0.02 0.07 -0.04 3.95 3.73 2dasA12 SER 48 HB3 -0.07 0.23 -0.07 -0.04 3.93 3.98 2dasA12 THR 49 H -1.67 0.31 0.10 -0.55 8.28 6.47 2dasA12 THR 49 HA -0.44 0.06 0.30 -0.75 4.39 3.55 2dasA12 THR 49 HB -0.23 0.07 0.10 -0.04 4.32 4.22 2dasA12 THR 49 HG23 -0.17 -0.04 -0.00 -0.04 1.22 0.97 2dasA12 THR 50 H -0.26 0.03 -0.53 -0.55 8.28 6.97 2dasA12 THR 50 HA -0.11 0.12 0.31 -0.75 4.39 3.95 2dasA12 THR 50 HB -0.09 -0.06 -0.01 -0.04 4.32 4.12 2dasA12 THR 50 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.10 2dasA12 CYS 51 H -0.17 0.42 -0.14 -0.55 8.50 8.06 2dasA12 CYS 51 HA -0.09 0.17 0.57 -0.75 4.58 4.48 2dasA12 CYS 51 HB2 0.01 -0.08 0.21 -0.04 2.97 3.07 2dasA12 CYS 51 HB3 0.15 0.01 -0.01 -0.04 2.97 3.08 2dasA12 LEU 52 H -0.44 0.23 -0.07 -0.55 8.37 7.54 2dasA12 LEU 52 HA -2.54 0.04 0.22 -0.75 4.35 1.32 2dasA12 LEU 52 HB2 -0.19 -0.06 -0.08 -0.04 1.64 1.27 2dasA12 LEU 52 HB3 -0.25 0.08 0.08 -0.04 1.64 1.51 2dasA12 LEU 52 HG -0.14 0.08 -0.35 -0.04 1.64 1.19 2dasA12 LEU 52 HD13 0.21 0.02 -0.24 -0.04 0.93 0.88 2dasA12 LEU 52 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 2dasA12 SER 53 H -0.25 0.39 -0.40 -0.55 8.46 7.66 2dasA12 SER 53 HA -0.08 0.11 0.54 -0.75 4.49 4.30 2dasA12 SER 53 HB2 -0.05 0.03 -0.00 -0.04 3.95 3.88 2dasA12 SER 53 HB3 -0.08 -0.07 0.02 -0.04 3.93 3.76 2dasA12 SER 54 H -0.13 0.18 -0.17 -0.55 8.46 7.79 2dasA12 SER 54 HA -0.04 0.01 0.27 -0.75 4.49 3.98 2dasA12 SER 54 HB2 -0.05 0.13 0.21 -0.04 3.95 4.20 2dasA12 SER 54 HB3 -0.04 -0.11 0.23 -0.04 3.93 3.97 2dasA12 PHE 55 H -0.00 0.64 -0.27 -0.55 8.34 8.16 2dasA12 PHE 55 HA 0.02 -0.01 0.33 -0.75 4.62 4.21 2dasA12 PHE 55 HB2 0.09 -0.08 -0.02 -0.04 3.15 3.09 2dasA12 PHE 55 HB3 0.02 0.07 -0.01 -0.04 3.06 3.10 2dasA12 PHE 55 HD2 0.17 -0.01 -0.02 -0.04 7.28 7.38 2dasA12 PHE 55 HE2 0.03 -0.01 0.04 -0.04 7.38 7.40 2dasA12 PHE 55 HZ -0.10 -0.05 0.02 -0.04 7.32 7.16 2dasA12 SER 56 H 0.11 0.26 -0.38 -0.55 8.46 7.90 2dasA12 SER 56 HA -0.02 0.10 0.92 -0.75 4.49 4.74 2dasA12 SER 56 HB2 0.22 -0.04 -0.02 -0.04 3.95 4.07 2dasA12 SER 56 HB3 0.10 0.02 0.20 -0.04 3.93 4.20 2dasA12 SER 57 H -0.04 0.26 -0.11 -0.55 8.46 8.02 2dasA12 SER 57 HA -0.01 -0.06 0.49 -0.75 4.49 4.16 2dasA12 SER 57 HB2 -0.02 0.32 -0.32 -0.04 3.95 3.89 2dasA12 SER 57 HB3 -0.03 0.03 -0.02 -0.04 3.93 3.86 2dasA12 GLY 58 H -0.01 0.13 0.08 -0.55 8.43 8.08 2dasA12 GLY 58 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 2dasA12 GLY 58 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 2dasA12 PRO 59 HA -0.05 0.21 0.43 -0.51 4.44 4.52 2dasA12 PRO 59 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.23 2dasA12 PRO 59 HB3 -0.05 0.09 0.07 -0.04 2.02 2.09 2dasA12 PRO 59 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.04 2dasA12 PRO 59 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 2dasA12 PRO 59 HD2 -0.01 0.06 0.16 -0.04 3.68 3.84 2dasA12 PRO 59 HD3 -0.02 0.10 -0.03 -0.04 3.65 3.66 2dasA12 SER 60 H -0.02 0.11 -0.11 -0.55 8.46 7.90 2dasA12 SER 60 HA -0.02 0.22 0.81 -0.75 4.49 4.75 2dasA12 SER 60 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2dasA12 SER 60 HB3 -0.01 0.02 0.02 -0.04 3.93 3.91 2dasA12 SER 61 H -0.02 0.35 -0.10 -0.55 8.46 8.15 2dasA12 SER 61 HA -0.01 0.07 0.25 -0.75 4.49 4.04 2dasA12 SER 61 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 2dasA12 SER 61 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 2dasA12 GLY 62 H -0.02 0.03 -0.79 -0.55 8.43 7.11 2dasA12 GLY 62 HA2 -0.01 0.24 0.65 -0.51 4.01 4.37 2dasA12 GLY 62 HA3 -0.01 0.04 0.06 -0.51 4.01 3.60