============================================================================= 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 3.603 -12.471 -10.231 -99.200 -91.000 HIS 44 0.900 -6.199 -3.237 -3.319 -99.200 -91.000 PHE 46 1.000 -2.709 -9.483 -5.139 -99.200 -91.000 PHE 55 1.000 -6.966 -9.778 -1.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dasA20 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.62 2dasA20 GLY 1 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.63 2dasA20 SER 2 H -0.00 0.21 0.16 -0.55 8.46 8.28 2dasA20 SER 2 HA -0.00 0.11 0.57 -0.75 4.49 4.42 2dasA20 SER 2 HB2 -0.00 0.00 0.13 -0.04 3.95 4.04 2dasA20 SER 2 HB3 -0.00 0.14 -0.14 -0.04 3.93 3.89 2dasA20 SER 3 H -0.00 0.21 0.20 -0.55 8.46 8.32 2dasA20 SER 3 HA -0.00 0.18 0.86 -0.75 4.49 4.77 2dasA20 SER 3 HB2 -0.00 0.02 -0.13 -0.04 3.95 3.80 2dasA20 SER 3 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 2dasA20 GLY 4 H -0.00 0.22 0.19 -0.55 8.43 8.29 2dasA20 GLY 4 HA2 -0.00 0.17 0.63 -0.51 4.01 4.30 2dasA20 GLY 4 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 2dasA20 SER 5 H -0.00 0.22 0.11 -0.55 8.46 8.24 2dasA20 SER 5 HA -0.00 0.04 0.53 -0.75 4.49 4.30 2dasA20 SER 5 HB2 -0.00 0.14 -0.21 -0.04 3.95 3.84 2dasA20 SER 5 HB3 -0.00 -0.03 -0.04 -0.04 3.93 3.82 2dasA20 SER 6 H -0.00 0.15 0.16 -0.55 8.46 8.23 2dasA20 SER 6 HA -0.00 0.13 0.88 -0.75 4.49 4.75 2dasA20 SER 6 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 2dasA20 SER 6 HB3 -0.00 0.07 0.05 -0.04 3.93 4.01 2dasA20 GLY 7 H -0.00 0.08 0.11 -0.55 8.43 8.07 2dasA20 GLY 7 HA2 -0.00 0.20 0.78 -0.51 4.01 4.48 2dasA20 GLY 7 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 2dasA20 GLN 8 H -0.00 0.18 0.18 -0.55 8.47 8.28 2dasA20 GLN 8 HA -0.00 0.20 0.92 -0.75 4.36 4.73 2dasA20 GLN 8 HB2 -0.00 0.06 0.09 -0.04 2.15 2.26 2dasA20 GLN 8 HB3 -0.00 -0.00 -0.06 -0.04 2.02 1.91 2dasA20 GLN 8 HG2 -0.00 -0.09 0.07 -0.04 2.40 2.34 2dasA20 GLN 8 HG3 -0.00 0.08 -0.03 -0.04 2.39 2.40 2dasA20 GLN 8 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 2dasA20 GLN 8 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 2dasA20 PRO 9 HA -0.00 0.08 0.41 -0.51 4.44 4.41 2dasA20 PRO 9 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 2dasA20 PRO 9 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2dasA20 PRO 9 HG2 -0.00 0.02 -0.01 -0.04 2.03 1.99 2dasA20 PRO 9 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2dasA20 PRO 9 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 2dasA20 PRO 9 HD3 -0.00 0.16 0.16 -0.04 3.65 3.93 2dasA20 THR 10 H 0.00 0.19 0.11 -0.55 8.28 8.03 2dasA20 THR 10 HA 0.00 0.11 0.86 -0.75 4.39 4.60 2dasA20 THR 10 HB 0.00 0.04 0.03 -0.04 4.32 4.35 2dasA20 THR 10 HG23 0.00 0.07 -0.17 -0.04 1.22 1.08 2dasA20 ALA 11 H 0.00 0.11 0.09 -0.55 8.40 8.05 2dasA20 ALA 11 HA 0.00 -0.00 0.36 -0.75 4.34 3.94 2dasA20 ALA 11 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2dasA20 GLN 12 H 0.00 0.18 0.22 -0.55 8.47 8.32 2dasA20 GLN 12 HA 0.00 0.03 0.47 -0.75 4.36 4.11 2dasA20 GLN 12 HB2 0.00 0.33 -0.17 -0.04 2.15 2.26 2dasA20 GLN 12 HB3 0.00 -0.06 -0.05 -0.04 2.02 1.87 2dasA20 GLN 12 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.31 2dasA20 GLN 12 HG3 0.00 -0.04 0.00 -0.04 2.39 2.31 2dasA20 GLN 12 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2dasA20 GLN 12 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 2dasA20 GLN 13 H 0.00 0.24 0.17 -0.55 8.47 8.33 2dasA20 GLN 13 HA 0.00 0.18 0.89 -0.75 4.36 4.68 2dasA20 GLN 13 HB2 0.00 -0.01 -0.15 -0.04 2.15 1.96 2dasA20 GLN 13 HB3 0.00 -0.01 0.03 -0.04 2.02 2.00 2dasA20 GLN 13 HG2 0.00 0.03 -0.10 -0.04 2.40 2.28 2dasA20 GLN 13 HG3 0.00 0.04 0.05 -0.04 2.39 2.43 2dasA20 GLN 13 HE21 0.00 0.01 -0.14 -0.04 6.97 6.81 2dasA20 GLN 13 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 2dasA20 GLN 14 H 0.00 0.27 0.15 -0.55 8.47 8.34 2dasA20 GLN 14 HA 0.00 0.11 0.84 -0.75 4.36 4.55 2dasA20 GLN 14 HB2 0.00 -0.02 -0.05 -0.04 2.15 2.04 2dasA20 GLN 14 HB3 0.00 0.13 -0.11 -0.04 2.02 2.00 2dasA20 GLN 14 HG2 0.00 0.15 -0.11 -0.04 2.40 2.41 2dasA20 GLN 14 HG3 0.00 0.00 -0.09 -0.04 2.39 2.26 2dasA20 GLN 14 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2dasA20 GLN 14 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2dasA20 LEU 15 H 0.00 0.08 0.14 -0.55 8.37 8.04 2dasA20 LEU 15 HA -0.00 0.20 0.82 -0.75 4.35 4.62 2dasA20 LEU 15 HB2 -0.00 -0.06 0.16 -0.04 1.64 1.71 2dasA20 LEU 15 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 2dasA20 LEU 15 HG 0.00 -0.03 -0.13 -0.04 1.64 1.44 2dasA20 LEU 15 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 2dasA20 LEU 15 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2dasA20 THR 16 H -0.00 -0.01 0.13 -0.55 8.28 7.86 2dasA20 THR 16 HA -0.00 0.06 0.51 -0.75 4.39 4.20 2dasA20 THR 16 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 2dasA20 THR 16 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 2dasA20 LYS 17 H -0.00 0.14 0.22 -0.55 8.42 8.23 2dasA20 LYS 17 HA -0.00 0.23 0.87 -0.75 4.32 4.67 2dasA20 LYS 17 HB2 -0.00 -0.06 -0.01 -0.04 1.87 1.76 2dasA20 LYS 17 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.77 2dasA20 LYS 17 HG2 -0.00 0.10 -0.52 -0.04 1.46 1.00 2dasA20 LYS 17 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.31 2dasA20 LYS 17 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 2dasA20 LYS 17 HD3 -0.00 0.06 -0.11 -0.04 1.68 1.59 2dasA20 LYS 17 HE2 -0.00 -0.07 -0.11 -0.04 2.99 2.77 2dasA20 LYS 17 HE3 -0.00 0.11 -0.33 -0.04 2.99 2.73 2dasA20 PRO 18 HA -0.01 0.08 0.42 -0.51 4.44 4.42 2dasA20 PRO 18 HB2 -0.00 0.05 0.16 -0.04 2.28 2.45 2dasA20 PRO 18 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2dasA20 PRO 18 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 2dasA20 PRO 18 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2dasA20 PRO 18 HD2 -0.00 0.10 0.15 -0.04 3.68 3.89 2dasA20 PRO 18 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 2dasA20 ALA 19 H -0.01 0.27 0.38 -0.55 8.40 8.49 2dasA20 ALA 19 HA -0.00 0.21 0.93 -0.75 4.34 4.72 2dasA20 ALA 19 HB3 -0.00 -0.01 -0.02 -0.04 1.41 1.33 2dasA20 LYS 20 H -0.01 0.04 0.21 -0.55 8.42 8.11 2dasA20 LYS 20 HA -0.01 0.27 0.90 -0.75 4.32 4.73 2dasA20 LYS 20 HB2 -0.00 0.01 0.13 -0.04 1.87 1.96 2dasA20 LYS 20 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.72 2dasA20 LYS 20 HG2 -0.01 0.01 -0.37 -0.04 1.46 1.05 2dasA20 LYS 20 HG3 -0.01 0.01 -0.09 -0.04 1.46 1.34 2dasA20 LYS 20 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 2dasA20 LYS 20 HD3 -0.01 -0.02 0.09 -0.04 1.68 1.71 2dasA20 LYS 20 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2dasA20 LYS 20 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 2dasA20 ILE 21 H -0.01 0.27 0.17 -0.55 8.25 8.13 2dasA20 ILE 21 HA -0.02 0.13 0.76 -0.75 4.18 4.29 2dasA20 ILE 21 HB -0.01 0.07 -0.02 -0.04 1.89 1.88 2dasA20 ILE 21 HG12 -0.01 0.11 -0.80 -0.04 1.49 0.74 2dasA20 ILE 21 HG13 -0.01 0.03 -0.18 -0.04 1.21 1.00 2dasA20 ILE 21 HG23 -0.04 -0.04 -0.11 -0.04 0.93 0.71 2dasA20 ILE 21 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 2dasA20 THR 22 H -0.04 0.23 0.12 -0.55 8.28 8.04 2dasA20 THR 22 HA -0.02 0.29 0.98 -0.75 4.39 4.89 2dasA20 THR 22 HB -0.02 -0.10 -0.25 -0.04 4.32 3.91 2dasA20 THR 22 HG23 -0.01 0.03 -0.41 -0.04 1.22 0.79 2dasA20 CYS 23 H -0.01 0.38 0.25 -0.55 8.50 8.57 2dasA20 CYS 23 HA -0.06 0.15 0.40 -0.75 4.58 4.30 2dasA20 CYS 23 HB2 0.04 0.17 0.23 -0.04 2.97 3.37 2dasA20 CYS 23 HB3 0.03 -0.24 0.30 -0.04 2.97 3.02 2dasA20 ALA 24 H -0.34 0.45 0.31 -0.55 8.40 8.27 2dasA20 ALA 24 HA -0.20 0.16 0.53 -0.75 4.34 4.08 2dasA20 ALA 24 HB3 -0.74 0.09 0.19 -0.04 1.41 0.91 2dasA20 ASN 25 H 0.10 -0.28 -0.83 -0.55 8.53 6.96 2dasA20 ASN 25 HA 0.36 0.35 0.89 -0.75 4.76 5.61 2dasA20 ASN 25 HB2 0.49 0.03 -0.15 -0.04 2.88 3.20 2dasA20 ASN 25 HB3 0.21 -0.21 0.09 -0.04 2.79 2.83 2dasA20 ASN 25 HD21 0.08 -0.09 -0.18 -0.04 7.03 6.80 2dasA20 ASN 25 HD22 0.06 0.09 -0.10 -0.04 7.74 7.75 2dasA20 CYS 26 H 0.10 -0.13 0.11 -0.55 8.50 8.04 2dasA20 CYS 26 HA 0.05 0.29 0.71 -0.75 4.58 4.88 2dasA20 CYS 26 HB2 0.03 0.10 0.05 -0.04 2.97 3.11 2dasA20 CYS 26 HB3 0.04 0.03 0.04 -0.04 2.97 3.04 2dasA20 LYS 27 H 0.04 -0.12 -0.06 -0.55 8.42 7.72 2dasA20 LYS 27 HA -0.01 0.23 0.29 -0.75 4.32 4.08 2dasA20 LYS 27 HB2 0.01 0.26 -0.01 -0.04 1.87 2.09 2dasA20 LYS 27 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.85 2dasA20 LYS 27 HG2 0.02 -0.04 -0.42 -0.04 1.46 0.98 2dasA20 LYS 27 HG3 0.01 0.01 -0.15 -0.04 1.46 1.29 2dasA20 LYS 27 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 2dasA20 LYS 27 HD3 -0.03 0.11 -0.05 -0.04 1.68 1.66 2dasA20 LYS 27 HE2 0.00 0.02 -0.16 -0.04 2.99 2.82 2dasA20 LYS 27 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2dasA20 LYS 28 H 0.01 -0.17 0.07 -0.55 8.42 7.78 2dasA20 LYS 28 HA 0.01 0.33 0.83 -0.75 4.32 4.74 2dasA20 LYS 28 HB2 0.02 -0.21 0.05 -0.04 1.87 1.69 2dasA20 LYS 28 HB3 0.01 0.10 -0.08 -0.04 1.79 1.78 2dasA20 LYS 28 HG2 0.01 0.10 0.00 -0.04 1.46 1.52 2dasA20 LYS 28 HG3 0.01 0.06 -0.22 -0.04 1.46 1.27 2dasA20 LYS 28 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 2dasA20 LYS 28 HD3 0.01 -0.13 -0.03 -0.04 1.68 1.50 2dasA20 LYS 28 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2dasA20 LYS 28 HE3 0.01 0.06 -0.00 -0.04 2.99 3.02 2dasA20 PRO 29 HA -0.00 0.14 0.46 -0.51 4.44 4.53 2dasA20 PRO 29 HB2 0.00 0.01 0.06 -0.04 2.28 2.32 2dasA20 PRO 29 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2dasA20 PRO 29 HG2 0.00 -0.00 0.17 -0.04 2.03 2.16 2dasA20 PRO 29 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 2dasA20 PRO 29 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 2dasA20 PRO 29 HD3 0.00 0.23 0.22 -0.04 3.65 4.05 2dasA20 LEU 30 H 0.00 0.46 0.42 -0.55 8.37 8.70 2dasA20 LEU 30 HA 0.02 -0.04 0.57 -0.75 4.35 4.13 2dasA20 LEU 30 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 2dasA20 LEU 30 HB3 0.03 0.19 -0.02 -0.04 1.64 1.80 2dasA20 LEU 30 HG 0.00 0.04 0.05 -0.04 1.64 1.69 2dasA20 LEU 30 HD13 0.01 0.01 -0.35 -0.04 0.93 0.55 2dasA20 LEU 30 HD23 0.03 -0.04 -0.07 -0.04 0.89 0.77 2dasA20 GLN 31 H 0.01 0.09 0.24 -0.55 8.47 8.26 2dasA20 GLN 31 HA 0.01 0.07 0.37 -0.75 4.36 4.05 2dasA20 GLN 31 HB2 0.01 0.09 0.19 -0.04 2.15 2.40 2dasA20 GLN 31 HB3 0.01 -0.21 0.05 -0.04 2.02 1.83 2dasA20 GLN 31 HG2 0.01 -0.17 0.18 -0.04 2.40 2.37 2dasA20 GLN 31 HG3 0.01 0.08 0.09 -0.04 2.39 2.53 2dasA20 GLN 31 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 2dasA20 GLN 31 HE22 0.01 0.02 0.04 -0.04 7.69 7.71 2dasA20 LYS 32 H 0.01 0.08 0.16 -0.55 8.42 8.12 2dasA20 LYS 32 HA 0.00 0.15 0.35 -0.75 4.32 4.07 2dasA20 LYS 32 HB2 0.00 0.03 0.15 -0.04 1.87 2.02 2dasA20 LYS 32 HB3 0.00 -0.13 0.16 -0.04 1.79 1.79 2dasA20 LYS 32 HG2 0.00 0.05 -0.31 -0.04 1.46 1.16 2dasA20 LYS 32 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 2dasA20 LYS 32 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2dasA20 LYS 32 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2dasA20 LYS 32 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2dasA20 LYS 32 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 2dasA20 GLY 33 H 0.01 -0.02 -0.11 -0.55 8.43 7.76 2dasA20 GLY 33 HA2 0.01 0.10 0.38 -0.51 4.01 3.98 2dasA20 GLY 33 HA3 0.01 -0.05 0.24 -0.51 4.01 3.70 2dasA20 GLN 34 H 0.02 -0.14 -0.37 -0.55 8.47 7.43 2dasA20 GLN 34 HA 0.04 -0.12 0.35 -0.75 4.36 3.87 2dasA20 GLN 34 HB2 0.02 0.23 0.07 -0.04 2.15 2.44 2dasA20 GLN 34 HB3 0.04 0.10 0.04 -0.04 2.02 2.16 2dasA20 GLN 34 HG2 0.02 -0.05 0.09 -0.04 2.40 2.42 2dasA20 GLN 34 HG3 0.02 -0.19 0.17 -0.04 2.39 2.35 2dasA20 GLN 34 HE21 0.03 -0.02 0.04 -0.04 6.97 6.98 2dasA20 GLN 34 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 2dasA20 THR 35 H 0.05 -0.07 0.24 -0.55 8.28 7.95 2dasA20 THR 35 HA 0.02 0.12 0.45 -0.75 4.39 4.22 2dasA20 THR 35 HB 0.01 0.01 0.19 -0.04 4.32 4.48 2dasA20 THR 35 HG23 0.15 -0.02 -0.05 -0.04 1.22 1.26 2dasA20 ALA 36 H -0.01 0.15 0.22 -0.55 8.40 8.22 2dasA20 ALA 36 HA 0.22 0.37 0.98 -0.75 4.34 5.16 2dasA20 ALA 36 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 2dasA20 TYR 37 H 0.40 0.54 0.19 -0.55 8.29 8.86 2dasA20 TYR 37 HA 0.06 0.21 0.94 -0.75 4.56 5.02 2dasA20 TYR 37 HB2 0.14 -0.16 -0.20 -0.04 3.06 2.80 2dasA20 TYR 37 HB3 0.07 0.09 -0.13 -0.04 2.98 2.97 2dasA20 TYR 37 HD2 0.04 0.10 -0.28 -0.04 7.15 6.97 2dasA20 TYR 37 HE2 0.02 0.14 -0.03 -0.04 6.85 6.94 2dasA20 GLN 38 H 0.09 0.21 0.15 -0.55 8.47 8.38 2dasA20 GLN 38 HA 0.22 0.25 0.89 -0.75 4.36 4.95 2dasA20 GLN 38 HB2 0.05 -0.05 -0.16 -0.04 2.15 1.94 2dasA20 GLN 38 HB3 0.04 -0.01 -0.05 -0.04 2.02 1.96 2dasA20 GLN 38 HG2 0.03 0.17 -0.02 -0.04 2.40 2.54 2dasA20 GLN 38 HG3 0.05 0.12 -0.08 -0.04 2.39 2.44 2dasA20 GLN 38 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2dasA20 GLN 38 HE22 0.01 -0.09 -0.08 -0.04 7.69 7.49 2dasA20 ARG 39 H 0.12 0.21 0.05 -0.55 8.46 8.29 2dasA20 ARG 39 HA 0.07 0.18 0.87 -0.75 4.34 4.70 2dasA20 ARG 39 HB2 0.13 0.01 -0.01 -0.04 1.90 1.99 2dasA20 ARG 39 HB3 0.07 0.06 0.05 -0.04 1.80 1.93 2dasA20 ARG 39 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.64 2dasA20 ARG 39 HG3 0.07 -0.05 -0.25 -0.04 1.67 1.40 2dasA20 ARG 39 HD2 0.01 0.06 -0.04 -0.04 3.22 3.21 2dasA20 ARG 39 HD3 0.08 0.03 -0.01 -0.04 3.22 3.27 2dasA20 LYS 40 H 0.04 0.12 0.10 -0.55 8.42 8.12 2dasA20 LYS 40 HA 0.02 0.05 0.49 -0.75 4.32 4.12 2dasA20 LYS 40 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2dasA20 LYS 40 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 2dasA20 LYS 40 HG2 0.03 -0.02 0.09 -0.04 1.46 1.51 2dasA20 LYS 40 HG3 0.02 0.05 -0.01 -0.04 1.46 1.48 2dasA20 LYS 40 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2dasA20 LYS 40 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 2dasA20 LYS 40 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2dasA20 LYS 40 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 2dasA20 GLY 41 H 0.01 0.11 0.18 -0.55 8.43 8.19 2dasA20 GLY 41 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2dasA20 GLY 41 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 2dasA20 SER 42 H 0.00 0.23 -0.12 -0.55 8.46 8.03 2dasA20 SER 42 HA -0.04 0.11 0.72 -0.75 4.49 4.52 2dasA20 SER 42 HB2 0.01 -0.08 0.04 -0.04 3.95 3.87 2dasA20 SER 42 HB3 0.04 0.17 -0.37 -0.04 3.93 3.72 2dasA20 ALA 43 H -0.14 0.04 0.16 -0.55 8.40 7.91 2dasA20 ALA 43 HA -0.05 0.23 0.91 -0.75 4.34 4.67 2dasA20 ALA 43 HB3 -0.12 0.01 0.01 -0.04 1.41 1.28 2dasA20 HIS 44 H -0.26 -0.06 0.16 -0.55 8.41 7.70 2dasA20 HIS 44 HA -0.21 0.01 0.43 -0.75 4.63 4.10 2dasA20 HIS 44 HB2 -0.29 -0.03 0.14 -0.04 3.26 3.04 2dasA20 HIS 44 HB3 -0.56 0.08 0.07 -0.04 3.20 2.74 2dasA20 HIS 44 HD2 -0.13 0.01 0.03 -0.04 6.97 6.84 2dasA20 HIS 44 HE1 -0.01 0.03 0.04 -0.04 7.75 7.76 2dasA20 LEU 45 H -0.21 0.06 0.22 -0.55 8.37 7.89 2dasA20 LEU 45 HA -0.13 0.29 0.77 -0.75 4.35 4.53 2dasA20 LEU 45 HB2 -0.11 -0.03 0.03 -0.04 1.64 1.50 2dasA20 LEU 45 HB3 -0.03 -0.07 0.06 -0.04 1.64 1.56 2dasA20 LEU 45 HG -0.05 0.12 -0.05 -0.04 1.64 1.62 2dasA20 LEU 45 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2dasA20 LEU 45 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 2dasA20 PHE 46 H 0.11 0.26 0.24 -0.55 8.34 8.39 2dasA20 PHE 46 HA -0.01 -0.07 0.83 -0.75 4.62 4.61 2dasA20 PHE 46 HB2 0.06 0.13 -0.02 -0.04 3.15 3.28 2dasA20 PHE 46 HB3 -0.03 -0.22 0.04 -0.04 3.06 2.80 2dasA20 PHE 46 HD2 -0.01 0.00 -0.15 -0.04 7.28 7.09 2dasA20 PHE 46 HE2 -0.18 0.06 -0.23 -0.04 7.38 6.99 2dasA20 PHE 46 HZ -0.64 0.04 -0.11 -0.04 7.32 6.57 2dasA20 CYS 47 H 0.16 0.01 0.21 -0.55 8.50 8.32 2dasA20 CYS 47 HA 0.09 0.30 0.56 -0.75 4.58 4.78 2dasA20 CYS 47 HB2 0.03 0.12 0.07 -0.04 2.97 3.15 2dasA20 CYS 47 HB3 0.04 -0.08 0.16 -0.04 2.97 3.06 2dasA20 SER 48 H -0.08 0.01 0.09 -0.55 8.46 7.94 2dasA20 SER 48 HA -1.23 0.30 0.63 -0.75 4.49 3.44 2dasA20 SER 48 HB2 -0.16 0.22 -0.13 -0.04 3.95 3.84 2dasA20 SER 48 HB3 -0.19 -0.07 0.02 -0.04 3.93 3.65 2dasA20 THR 49 H -1.83 0.31 0.09 -0.55 8.28 6.30 2dasA20 THR 49 HA -0.17 0.08 0.27 -0.75 4.39 3.82 2dasA20 THR 49 HB 0.22 0.07 0.10 -0.04 4.32 4.67 2dasA20 THR 49 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.05 2dasA20 THR 50 H -0.27 -0.02 -0.81 -0.55 8.28 6.63 2dasA20 THR 50 HA -0.10 0.13 0.37 -0.75 4.39 4.04 2dasA20 THR 50 HB -0.10 -0.07 0.02 -0.04 4.32 4.13 2dasA20 THR 50 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.11 2dasA20 CYS 51 H -0.16 0.45 0.01 -0.55 8.50 8.25 2dasA20 CYS 51 HA -0.07 0.19 0.63 -0.75 4.58 4.57 2dasA20 CYS 51 HB2 0.04 -0.11 0.21 -0.04 2.97 3.06 2dasA20 CYS 51 HB3 0.17 0.02 0.01 -0.04 2.97 3.13 2dasA20 LEU 52 H -0.36 0.27 -0.10 -0.55 8.37 7.63 2dasA20 LEU 52 HA -2.69 0.08 0.20 -0.75 4.35 1.19 2dasA20 LEU 52 HB2 -0.05 0.05 -0.18 -0.04 1.64 1.42 2dasA20 LEU 52 HB3 -0.17 -0.10 -0.05 -0.04 1.64 1.27 2dasA20 LEU 52 HG -0.13 0.03 -0.25 -0.04 1.64 1.24 2dasA20 LEU 52 HD13 0.18 -0.00 -0.46 -0.04 0.93 0.61 2dasA20 LEU 52 HD23 -0.03 0.01 -0.30 -0.04 0.89 0.53 2dasA20 SER 53 H -0.24 0.21 -0.63 -0.55 8.46 7.26 2dasA20 SER 53 HA -0.09 0.14 0.71 -0.75 4.49 4.50 2dasA20 SER 53 HB2 -0.04 -0.01 0.00 -0.04 3.95 3.86 2dasA20 SER 53 HB3 -0.07 -0.03 0.01 -0.04 3.93 3.80 2dasA20 SER 54 H -0.11 0.28 -0.03 -0.55 8.46 8.05 2dasA20 SER 54 HA -0.04 0.03 0.37 -0.75 4.49 4.10 2dasA20 SER 54 HB2 -0.05 -0.02 0.36 -0.04 3.95 4.20 2dasA20 SER 54 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 2dasA20 PHE 55 H -0.00 0.51 -0.28 -0.55 8.34 8.02 2dasA20 PHE 55 HA 0.01 -0.04 0.29 -0.75 4.62 4.13 2dasA20 PHE 55 HB2 -0.06 -0.01 -0.00 -0.04 3.15 3.03 2dasA20 PHE 55 HB3 -0.08 0.03 -0.07 -0.04 3.06 2.90 2dasA20 PHE 55 HD2 0.16 -0.04 -0.08 -0.04 7.28 7.27 2dasA20 PHE 55 HE2 0.10 0.03 0.06 -0.04 7.38 7.53 2dasA20 PHE 55 HZ 0.09 -0.05 0.03 -0.04 7.32 7.35 2dasA20 SER 56 H 0.10 0.19 -0.38 -0.55 8.46 7.83 2dasA20 SER 56 HA 0.07 -0.06 0.38 -0.75 4.49 4.13 2dasA20 SER 56 HB2 0.07 -0.03 0.10 -0.04 3.95 4.05 2dasA20 SER 56 HB3 0.02 0.16 0.14 -0.04 3.93 4.20 2dasA20 SER 57 H -0.03 0.08 0.19 -0.55 8.46 8.15 2dasA20 SER 57 HA -0.06 0.13 0.57 -0.75 4.49 4.38 2dasA20 SER 57 HB2 -0.09 -0.00 0.21 -0.04 3.95 4.03 2dasA20 SER 57 HB3 -0.03 0.05 0.26 -0.04 3.93 4.17 2dasA20 GLY 58 H -0.02 0.53 -0.66 -0.55 8.43 7.73 2dasA20 GLY 58 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 2dasA20 GLY 58 HA3 -0.01 0.01 0.38 -0.51 4.01 3.87 2dasA20 PRO 59 HA 0.01 0.08 0.36 -0.51 4.44 4.37 2dasA20 PRO 59 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2dasA20 PRO 59 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2dasA20 PRO 59 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.02 2dasA20 PRO 59 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 2dasA20 PRO 59 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 2dasA20 PRO 59 HD3 -0.00 0.10 0.15 -0.04 3.65 3.86 2dasA20 SER 60 H -0.00 0.03 -0.70 -0.55 8.46 7.24 2dasA20 SER 60 HA -0.00 0.08 0.69 -0.75 4.49 4.51 2dasA20 SER 60 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.94 2dasA20 SER 60 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 2dasA20 SER 61 H -0.00 0.22 0.22 -0.55 8.46 8.35 2dasA20 SER 61 HA -0.00 0.09 0.55 -0.75 4.49 4.38 2dasA20 SER 61 HB2 0.00 -0.01 -0.16 -0.04 3.95 3.75 2dasA20 SER 61 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 2dasA20 GLY 62 H -0.00 0.10 0.06 -0.55 8.43 8.05 2dasA20 GLY 62 HA2 -0.00 0.20 0.55 -0.51 4.01 4.25 2dasA20 GLY 62 HA3 -0.00 0.05 0.20 -0.51 4.01 3.75