============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 29.307 2.263 73.628 -99.200 -91.000 HIS 9 0.900 27.940 8.524 78.359 -99.200 -91.000 HIS 10 0.900 26.229 2.351 75.801 -99.200 -91.000 TYR 35 0.840 1.475 13.620 60.479 -99.200 -91.000 TYR 52 0.840 -12.280 18.392 39.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yy0B1 ASN 42 HA -0.00 -0.03 0.26 -0.75 4.76 4.23 2yy0B1 ASN 42 HB2 -0.00 0.11 0.08 -0.04 2.88 3.03 2yy0B1 ASN 42 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.83 2yy0B1 ASN 42 HD21 -0.01 0.05 0.03 -0.04 7.03 7.05 2yy0B1 ASN 42 HD22 -0.01 0.10 0.06 -0.04 7.74 7.84 2yy0B1 SER 43 H -0.00 0.18 0.12 -0.55 8.46 8.21 2yy0B1 SER 43 HA 0.00 0.10 0.39 -0.75 4.49 4.23 2yy0B1 SER 43 HB2 0.00 0.04 0.07 -0.04 3.95 4.03 2yy0B1 SER 43 HB3 0.00 0.05 0.13 -0.04 3.93 4.08 2yy0B1 ALA 44 H -0.01 0.07 -0.22 -0.55 8.40 7.69 2yy0B1 ALA 44 HA -0.04 0.11 0.45 -0.75 4.34 4.11 2yy0B1 ALA 44 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2yy0B1 LEU 45 H 0.00 0.09 -0.19 -0.55 8.37 7.73 2yy0B1 LEU 45 HA 0.02 0.05 0.39 -0.75 4.35 4.06 2yy0B1 LEU 45 HB2 0.00 0.16 0.11 -0.04 1.64 1.87 2yy0B1 LEU 45 HB3 0.01 0.02 -0.00 -0.04 1.64 1.62 2yy0B1 LEU 45 HG 0.00 -0.09 0.03 -0.04 1.64 1.54 2yy0B1 LEU 45 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 2yy0B1 LEU 45 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2yy0B1 ASP 46 H -0.01 0.64 -0.14 -0.55 8.40 8.34 2yy0B1 ASP 46 HA -0.12 0.04 0.39 -0.75 4.63 4.18 2yy0B1 ASP 46 HB2 -0.04 0.02 0.15 -0.04 2.71 2.80 2yy0B1 ASP 46 HB3 -0.17 -0.01 -0.04 -0.04 2.70 2.44 2yy0B1 PHE 47 H 0.08 0.55 -0.08 -0.55 8.34 8.34 2yy0B1 PHE 47 HA -0.08 -0.00 0.37 -0.75 4.62 4.15 2yy0B1 PHE 47 HB2 -0.08 -0.01 0.15 -0.04 3.15 3.17 2yy0B1 PHE 47 HB3 -0.09 0.13 0.17 -0.04 3.06 3.22 2yy0B1 PHE 47 HD2 -0.11 0.02 -0.20 -0.04 7.28 6.95 2yy0B1 PHE 47 HE2 -0.25 -0.00 -0.03 -0.04 7.38 7.05 2yy0B1 PHE 47 HZ -0.47 -0.00 -0.01 -0.04 7.32 6.79 2yy0B1 LEU 48 H 0.15 0.40 -0.33 -0.55 8.37 8.04 2yy0B1 LEU 48 HA 0.17 0.00 0.37 -0.75 4.35 4.14 2yy0B1 LEU 48 HB2 0.10 0.03 0.11 -0.04 1.64 1.84 2yy0B1 LEU 48 HB3 0.05 0.11 0.12 -0.04 1.64 1.88 2yy0B1 LEU 48 HG 0.06 0.01 -0.10 -0.04 1.64 1.56 2yy0B1 LEU 48 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.97 2yy0B1 LEU 48 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 2yy0B1 LYS 49 H -0.00 0.65 -0.08 -0.55 8.42 8.44 2yy0B1 LYS 49 HA 0.04 -0.02 0.39 -0.75 4.32 3.98 2yy0B1 LYS 49 HB2 0.02 -0.03 0.12 -0.04 1.87 1.93 2yy0B1 LYS 49 HB3 -0.03 0.11 0.16 -0.04 1.79 1.99 2yy0B1 LYS 49 HG2 0.13 0.03 -0.04 -0.04 1.46 1.54 2yy0B1 LYS 49 HG3 0.05 -0.05 0.07 -0.04 1.46 1.49 2yy0B1 LYS 49 HD2 0.10 -0.00 -0.03 -0.04 1.69 1.72 2yy0B1 LYS 49 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.66 2yy0B1 LYS 49 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 2yy0B1 LYS 49 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.92 2yy0B1 HIS 50 H -0.00 0.35 -0.34 -0.55 8.41 7.87 2yy0B1 HIS 50 HA -0.06 0.12 0.75 -0.75 4.63 4.68 2yy0B1 HIS 50 HB2 -0.04 0.06 0.10 -0.04 3.26 3.34 2yy0B1 HIS 50 HB3 -0.15 -0.07 0.02 -0.04 3.20 2.96 2yy0B1 HIS 50 HD2 -0.01 0.02 -0.31 -0.04 6.97 6.62 2yy0B1 HIS 50 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.62 2yy0B1 HIS 51 H 0.06 0.45 -0.02 -0.55 8.41 8.36 2yy0B1 HIS 51 HA -0.11 0.10 0.67 -0.75 4.63 4.54 2yy0B1 HIS 51 HB2 -0.27 0.09 0.12 -0.04 3.26 3.16 2yy0B1 HIS 51 HB3 -0.11 -0.08 0.20 -0.04 3.20 3.17 2yy0B1 HIS 51 HD2 -0.09 -0.04 0.02 -0.04 6.97 6.82 2yy0B1 HIS 51 HE1 -0.43 -0.05 -0.02 -0.04 7.75 7.21 2yy0B1 LEU 52 H 0.03 0.28 -0.60 -0.55 8.37 7.53 2yy0B1 LEU 52 HA 0.03 0.09 0.85 -0.75 4.35 4.56 2yy0B1 LEU 52 HB2 0.04 0.32 0.01 -0.04 1.64 1.97 2yy0B1 LEU 52 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.49 2yy0B1 LEU 52 HG 0.03 -0.08 0.03 -0.04 1.64 1.58 2yy0B1 LEU 52 HD13 0.05 0.00 0.04 -0.04 0.93 0.98 2yy0B1 LEU 52 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 2yy0B1 GLY 53 H 0.01 0.13 0.12 -0.55 8.43 8.14 2yy0B1 GLY 53 HA2 0.00 -0.03 0.28 -0.51 4.01 3.74 2yy0B1 GLY 53 HA3 -0.01 0.27 0.90 -0.51 4.01 4.66 2yy0B1 ALA 54 H -0.01 0.13 0.11 -0.55 8.40 8.08 2yy0B1 ALA 54 HA -0.01 -0.01 0.52 -0.75 4.34 4.08 2yy0B1 ALA 54 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 2yy0B1 ALA 55 H -0.02 0.06 0.20 -0.55 8.40 8.10 2yy0B1 ALA 55 HA -0.04 0.10 0.33 -0.75 4.34 3.97 2yy0B1 ALA 55 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2yy0B1 THR 56 H -0.04 0.09 0.10 -0.55 8.28 7.89 2yy0B1 THR 56 HA -0.03 0.20 0.63 -0.75 4.39 4.44 2yy0B1 THR 56 HB -0.03 -0.07 0.10 -0.04 4.32 4.28 2yy0B1 THR 56 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 2yy0B1 PRO 57 HA -0.01 0.01 0.42 -0.51 4.44 4.35 2yy0B1 PRO 57 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.18 2yy0B1 PRO 57 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2yy0B1 PRO 57 HG2 -0.01 0.01 0.07 -0.04 2.03 2.05 2yy0B1 PRO 57 HG3 -0.01 0.07 0.04 -0.04 2.03 2.08 2yy0B1 PRO 57 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 2yy0B1 PRO 57 HD3 -0.02 0.35 0.30 -0.04 3.65 4.24 2yy0B1 GLU 58 H -0.01 0.11 0.14 -0.55 8.60 8.29 2yy0B1 GLU 58 HA -0.01 0.05 0.43 -0.75 4.29 4.01 2yy0B1 GLU 58 HB2 -0.01 -0.01 0.19 -0.04 2.09 2.22 2yy0B1 GLU 58 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.92 2yy0B1 GLU 58 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2yy0B1 GLU 58 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2yy0B1 ASN 59 H -0.01 0.19 0.24 -0.55 8.53 8.40 2yy0B1 ASN 59 HA -0.01 0.22 0.73 -0.75 4.76 4.95 2yy0B1 ASN 59 HB2 -0.01 0.18 0.11 -0.04 2.88 3.12 2yy0B1 ASN 59 HB3 -0.01 -0.08 0.22 -0.04 2.79 2.88 2yy0B1 ASN 59 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2yy0B1 ASN 59 HD22 -0.01 0.10 0.04 -0.04 7.74 7.82 2yy0B1 PRO 60 HA -0.00 0.08 0.42 -0.51 4.44 4.42 2yy0B1 PRO 60 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 2yy0B1 PRO 60 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 2yy0B1 PRO 60 HG2 -0.00 0.07 0.10 -0.04 2.03 2.15 2yy0B1 PRO 60 HG3 -0.00 0.09 0.07 -0.04 2.03 2.14 2yy0B1 PRO 60 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 2yy0B1 PRO 60 HD3 -0.01 0.46 0.40 -0.04 3.65 4.46 2yy0B1 GLU 61 H -0.01 0.15 -0.16 -0.55 8.60 8.04 2yy0B1 GLU 61 HA -0.00 0.12 0.50 -0.75 4.29 4.15 2yy0B1 GLU 61 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 2yy0B1 GLU 61 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2yy0B1 GLU 61 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 2yy0B1 GLU 61 HG3 -0.01 0.00 -0.17 -0.04 2.34 2.13 2yy0B1 ILE 62 H -0.01 0.13 -0.20 -0.55 8.25 7.62 2yy0B1 ILE 62 HA -0.01 0.06 0.41 -0.75 4.18 3.89 2yy0B1 ILE 62 HB -0.01 0.14 0.16 -0.04 1.89 2.14 2yy0B1 ILE 62 HG12 -0.01 0.02 0.03 -0.04 1.49 1.48 2yy0B1 ILE 62 HG13 -0.01 -0.11 0.05 -0.04 1.21 1.11 2yy0B1 ILE 62 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.81 2yy0B1 ILE 62 HD13 -0.01 0.02 0.05 -0.04 0.88 0.89 2yy0B1 GLU 63 H -0.01 0.36 -0.17 -0.55 8.60 8.24 2yy0B1 GLU 63 HA -0.00 0.05 0.38 -0.75 4.29 3.96 2yy0B1 GLU 63 HB2 -0.00 0.08 0.08 -0.04 2.09 2.20 2yy0B1 GLU 63 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 2yy0B1 GLU 63 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2yy0B1 GLU 63 HG3 -0.01 0.20 0.03 -0.04 2.34 2.52 2yy0B1 LEU 64 H -0.00 0.43 -0.24 -0.55 8.37 8.01 2yy0B1 LEU 64 HA -0.00 0.04 0.42 -0.75 4.35 4.05 2yy0B1 LEU 64 HB2 -0.00 0.14 0.27 -0.04 1.64 2.00 2yy0B1 LEU 64 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 2yy0B1 LEU 64 HG -0.00 0.05 0.07 -0.04 1.64 1.72 2yy0B1 LEU 64 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2yy0B1 LEU 64 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2yy0B1 LEU 65 H -0.00 0.58 0.02 -0.55 8.37 8.41 2yy0B1 LEU 65 HA -0.00 -0.02 0.39 -0.75 4.35 3.96 2yy0B1 LEU 65 HB2 -0.01 0.11 0.18 -0.04 1.64 1.88 2yy0B1 LEU 65 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 2yy0B1 LEU 65 HG -0.01 0.03 0.09 -0.04 1.64 1.71 2yy0B1 LEU 65 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 2yy0B1 LEU 65 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2yy0B1 ARG 66 H -0.01 0.64 -0.21 -0.55 8.46 8.33 2yy0B1 ARG 66 HA -0.01 0.00 0.52 -0.75 4.34 4.10 2yy0B1 ARG 66 HB2 -0.00 0.13 0.16 -0.04 1.90 2.15 2yy0B1 ARG 66 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.75 2yy0B1 ARG 66 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.62 2yy0B1 ARG 66 HG3 -0.01 0.20 0.05 -0.04 1.67 1.87 2yy0B1 ARG 66 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 2yy0B1 ARG 66 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2yy0B1 LEU 67 H -0.00 0.57 -0.13 -0.55 8.37 8.26 2yy0B1 LEU 67 HA 0.00 -0.01 0.50 -0.75 4.35 4.09 2yy0B1 LEU 67 HB2 0.00 0.16 0.22 -0.04 1.64 1.98 2yy0B1 LEU 67 HB3 0.00 -0.08 0.07 -0.04 1.64 1.59 2yy0B1 LEU 67 HG 0.00 0.16 0.10 -0.04 1.64 1.85 2yy0B1 LEU 67 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2yy0B1 LEU 67 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2yy0B1 GLU 68 H -0.00 0.43 -0.12 -0.55 8.60 8.36 2yy0B1 GLU 68 HA 0.00 0.04 0.56 -0.75 4.29 4.14 2yy0B1 GLU 68 HB2 -0.00 0.06 0.18 -0.04 2.09 2.29 2yy0B1 GLU 68 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 2yy0B1 GLU 68 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2yy0B1 GLU 68 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 2yy0B1 LEU 69 H -0.00 0.68 -0.06 -0.55 8.37 8.44 2yy0B1 LEU 69 HA -0.01 -0.01 0.40 -0.75 4.35 3.97 2yy0B1 LEU 69 HB2 -0.01 0.12 0.20 -0.04 1.64 1.91 2yy0B1 LEU 69 HB3 -0.01 0.09 0.19 -0.04 1.64 1.87 2yy0B1 LEU 69 HG -0.02 -0.03 -0.06 -0.04 1.64 1.49 2yy0B1 LEU 69 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 2yy0B1 LEU 69 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.84 2yy0B1 ALA 70 H 0.00 0.66 -0.01 -0.55 8.40 8.50 2yy0B1 ALA 70 HA 0.01 0.00 0.42 -0.75 4.34 4.02 2yy0B1 ALA 70 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2yy0B1 GLU 71 H 0.01 0.54 -0.29 -0.55 8.60 8.31 2yy0B1 GLU 71 HA 0.01 -0.01 0.46 -0.75 4.29 4.00 2yy0B1 GLU 71 HB2 0.01 0.30 0.26 -0.04 2.09 2.62 2yy0B1 GLU 71 HB3 0.01 0.06 0.21 -0.04 1.99 2.23 2yy0B1 GLU 71 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 2yy0B1 GLU 71 HG3 0.01 -0.02 0.03 -0.04 2.34 2.33 2yy0B1 MET 72 H 0.01 0.82 0.01 -0.55 8.47 8.76 2yy0B1 MET 72 HA 0.03 -0.03 0.44 -0.75 4.52 4.20 2yy0B1 MET 72 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 2yy0B1 MET 72 HB3 0.00 0.11 0.18 -0.04 2.03 2.27 2yy0B1 MET 72 HG2 -0.00 -0.01 0.00 -0.04 2.63 2.58 2yy0B1 MET 72 HG3 0.01 -0.03 -0.11 -0.04 2.56 2.39 2yy0B1 MET 72 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 2yy0B1 LYS 73 H 0.02 0.66 -0.16 -0.55 8.42 8.38 2yy0B1 LYS 73 HA 0.06 -0.03 0.44 -0.75 4.32 4.05 2yy0B1 LYS 73 HB2 0.00 0.06 0.12 -0.04 1.87 2.01 2yy0B1 LYS 73 HB3 0.03 0.13 0.13 -0.04 1.79 2.04 2yy0B1 LYS 73 HG2 0.07 -0.03 -0.05 -0.04 1.46 1.40 2yy0B1 LYS 73 HG3 0.03 -0.05 0.07 -0.04 1.46 1.47 2yy0B1 LYS 73 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 2yy0B1 LYS 73 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2yy0B1 LYS 73 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2yy0B1 LYS 73 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2yy0B1 GLU 74 H 0.04 0.48 -0.24 -0.55 8.60 8.33 2yy0B1 GLU 74 HA 0.04 -0.00 0.47 -0.75 4.29 4.05 2yy0B1 GLU 74 HB2 0.03 0.26 0.29 -0.04 2.09 2.62 2yy0B1 GLU 74 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 2yy0B1 GLU 74 HG2 0.02 0.06 0.08 -0.04 2.34 2.46 2yy0B1 GLU 74 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 2yy0B1 LYS 75 H 0.05 0.54 -0.01 -0.55 8.42 8.44 2yy0B1 LYS 75 HA 0.02 -0.01 0.41 -0.75 4.32 4.00 2yy0B1 LYS 75 HB2 0.05 0.13 0.20 -0.04 1.87 2.20 2yy0B1 LYS 75 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 2yy0B1 LYS 75 HG2 0.02 -0.04 0.06 -0.04 1.46 1.45 2yy0B1 LYS 75 HG3 0.02 0.09 0.06 -0.04 1.46 1.60 2yy0B1 LYS 75 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2yy0B1 LYS 75 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 2yy0B1 LYS 75 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2yy0B1 LYS 75 HE3 0.03 0.04 0.03 -0.04 2.99 3.04 2yy0B1 TYR 76 H 0.17 0.59 -0.13 -0.55 8.29 8.37 2yy0B1 TYR 76 HA 0.00 -0.00 0.45 -0.75 4.56 4.25 2yy0B1 TYR 76 HB2 0.00 0.01 0.11 -0.04 3.06 3.14 2yy0B1 TYR 76 HB3 0.00 0.10 0.20 -0.04 2.98 3.24 2yy0B1 TYR 76 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 2yy0B1 TYR 76 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 2yy0B1 GLU 77 H 0.14 0.63 -0.06 -0.55 8.60 8.77 2yy0B1 GLU 77 HA -0.18 -0.00 0.46 -0.75 4.29 3.81 2yy0B1 GLU 77 HB2 0.04 0.15 0.16 -0.04 2.09 2.39 2yy0B1 GLU 77 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 2yy0B1 GLU 77 HG2 0.22 0.18 0.16 -0.04 2.34 2.86 2yy0B1 GLU 77 HG3 0.09 -0.03 0.04 -0.04 2.34 2.39 2yy0B1 ALA 78 H -0.02 0.43 -0.33 -0.55 8.40 7.93 2yy0B1 ALA 78 HA -0.03 0.04 0.50 -0.75 4.34 4.09 2yy0B1 ALA 78 HB3 -0.01 0.05 0.14 -0.04 1.41 1.54 2yy0B1 ILE 79 H -0.08 0.54 0.01 -0.55 8.25 8.16 2yy0B1 ILE 79 HA -0.06 -0.03 0.47 -0.75 4.18 3.81 2yy0B1 ILE 79 HB -0.05 0.13 0.19 -0.04 1.89 2.12 2yy0B1 ILE 79 HG12 -0.04 -0.06 0.10 -0.04 1.49 1.45 2yy0B1 ILE 79 HG13 -0.03 -0.03 0.09 -0.04 1.21 1.20 2yy0B1 ILE 79 HG23 -0.17 0.09 -0.08 -0.04 0.93 0.73 2yy0B1 ILE 79 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 2yy0B1 VAL 80 H -0.24 0.38 -0.42 -0.55 8.24 7.41 2yy0B1 VAL 80 HA -0.18 0.03 0.50 -0.75 4.13 3.72 2yy0B1 VAL 80 HB -0.21 0.16 0.14 -0.04 2.12 2.16 2yy0B1 VAL 80 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.77 2yy0B1 VAL 80 HG23 -0.71 0.09 0.01 -0.04 0.95 0.30 2yy0B1 GLU 81 H -0.09 0.42 -0.28 -0.55 8.60 8.10 2yy0B1 GLU 81 HA -0.04 0.03 0.47 -0.75 4.29 3.99 2yy0B1 GLU 81 HB2 -0.04 0.31 0.31 -0.04 2.09 2.63 2yy0B1 GLU 81 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 2yy0B1 GLU 81 HG2 -0.04 0.20 0.15 -0.04 2.34 2.61 2yy0B1 GLU 81 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.32 2yy0B1 GLU 82 H -0.05 0.44 0.02 -0.55 8.60 8.46 2yy0B1 GLU 82 HA -0.02 0.03 0.44 -0.75 4.29 3.98 2yy0B1 GLU 82 HB2 -0.03 0.07 0.17 -0.04 2.09 2.26 2yy0B1 GLU 82 HB3 -0.03 0.05 0.05 -0.04 1.99 2.02 2yy0B1 GLU 82 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 2yy0B1 GLU 82 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2yy0B1 ASN 83 H -0.05 0.75 -0.13 -0.55 8.53 8.55 2yy0B1 ASN 83 HA -0.02 -0.04 0.39 -0.75 4.76 4.33 2yy0B1 ASN 83 HB2 -0.05 0.02 0.16 -0.04 2.88 2.97 2yy0B1 ASN 83 HB3 -0.06 0.11 0.20 -0.04 2.79 2.99 2yy0B1 ASN 83 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 2yy0B1 ASN 83 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.72 2yy0B1 LYS 84 H -0.04 0.46 -0.43 -0.55 8.42 7.86 2yy0B1 LYS 84 HA -0.02 0.01 0.49 -0.75 4.32 4.05 2yy0B1 LYS 84 HB2 -0.03 0.14 0.17 -0.04 1.87 2.11 2yy0B1 LYS 84 HB3 -0.02 -0.08 0.08 -0.04 1.79 1.73 2yy0B1 LYS 84 HG2 -0.03 -0.10 0.03 -0.04 1.46 1.33 2yy0B1 LYS 84 HG3 -0.04 0.56 0.17 -0.04 1.46 2.11 2yy0B1 LYS 84 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 2yy0B1 LYS 84 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2yy0B1 LYS 84 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2yy0B1 LYS 84 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2yy0B1 LYS 85 H -0.02 0.44 -0.14 -0.55 8.42 8.14 2yy0B1 LYS 85 HA -0.01 0.03 0.53 -0.75 4.32 4.11 2yy0B1 LYS 85 HB2 -0.01 0.11 0.24 -0.04 1.87 2.17 2yy0B1 LYS 85 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 2yy0B1 LYS 85 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 2yy0B1 LYS 85 HG3 -0.02 0.21 0.06 -0.04 1.46 1.68 2yy0B1 LYS 85 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2yy0B1 LYS 85 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2yy0B1 LYS 85 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.88 2yy0B1 LYS 85 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2yy0B1 LEU 86 H -0.01 0.63 0.03 -0.55 8.37 8.47 2yy0B1 LEU 86 HA 0.01 -0.00 0.42 -0.75 4.35 4.02 2yy0B1 LEU 86 HB2 -0.00 0.14 0.15 -0.04 1.64 1.88 2yy0B1 LEU 86 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 2yy0B1 LEU 86 HG -0.01 0.12 0.02 -0.04 1.64 1.73 2yy0B1 LEU 86 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2yy0B1 LEU 86 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2yy0B1 LYS 87 H -0.01 0.47 -0.26 -0.55 8.42 8.07 2yy0B1 LYS 87 HA 0.00 -0.01 0.39 -0.75 4.32 3.94 2yy0B1 LYS 87 HB2 -0.01 0.15 0.12 -0.04 1.87 2.10 2yy0B1 LYS 87 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 2yy0B1 LYS 87 HG2 -0.00 -0.08 0.04 -0.04 1.46 1.38 2yy0B1 LYS 87 HG3 -0.01 0.32 0.15 -0.04 1.46 1.88 2yy0B1 LYS 87 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2yy0B1 LYS 87 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 2yy0B1 LYS 87 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 2yy0B1 LYS 87 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2yy0B1 ALA 88 H -0.01 0.38 -0.29 -0.55 8.40 7.94 2yy0B1 ALA 88 HA -0.03 0.02 0.48 -0.75 4.34 4.06 2yy0B1 ALA 88 HB3 -0.02 0.04 0.15 -0.04 1.41 1.53 2yy0B1 LYS 89 H -0.02 0.48 -0.12 -0.55 8.42 8.21 2yy0B1 LYS 89 HA -0.09 0.02 0.48 -0.75 4.32 3.98 2yy0B1 LYS 89 HB2 0.02 0.16 0.23 -0.04 1.87 2.24 2yy0B1 LYS 89 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 2yy0B1 LYS 89 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 2yy0B1 LYS 89 HG3 -0.01 0.08 0.04 -0.04 1.46 1.53 2yy0B1 LYS 89 HD2 0.06 -0.02 0.01 -0.04 1.69 1.69 2yy0B1 LYS 89 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 2yy0B1 LYS 89 HE2 0.01 0.00 -0.09 -0.04 2.99 2.87 2yy0B1 LYS 89 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 2yy0B1 LEU 90 H 0.01 0.50 -0.04 -0.55 8.37 8.29 2yy0B1 LEU 90 HA 0.13 -0.05 0.36 -0.75 4.35 4.03 2yy0B1 LEU 90 HB2 0.02 0.09 0.12 -0.04 1.64 1.84 2yy0B1 LEU 90 HB3 0.04 0.02 -0.07 -0.04 1.64 1.59 2yy0B1 LEU 90 HG 0.06 0.02 0.02 -0.04 1.64 1.70 2yy0B1 LEU 90 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2yy0B1 LEU 90 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.95 2yy0B1 ALA 91 H -0.04 0.33 -0.50 -0.55 8.40 7.64 2yy0B1 ALA 91 HA -0.03 0.03 0.40 -0.75 4.34 3.98 2yy0B1 ALA 91 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 2yy0B1 GLN 92 H -0.23 0.41 -0.31 -0.55 8.47 7.80 2yy0B1 GLN 92 HA -0.19 -0.04 0.42 -0.75 4.36 3.79 2yy0B1 GLN 92 HB2 -1.02 0.14 0.14 -0.04 2.15 1.37 2yy0B1 GLN 92 HB3 -0.59 -0.12 0.04 -0.04 2.02 1.30 2yy0B1 GLN 92 HG2 -0.19 -0.07 0.07 -0.04 2.40 2.17 2yy0B1 GLN 92 HG3 -0.22 0.14 0.17 -0.04 2.39 2.44 2yy0B1 GLN 92 HE21 -0.07 -0.06 0.01 -0.04 6.97 6.82 2yy0B1 GLN 92 HE22 -0.10 -0.01 0.02 -0.04 7.69 7.56 2yy0B1 TYR 93 H -0.23 0.28 -0.29 -0.55 8.29 7.51 2yy0B1 TYR 93 HA -0.00 0.10 0.80 -0.75 4.56 4.70 2yy0B1 TYR 93 HB2 -0.00 0.06 0.05 -0.04 3.06 3.13 2yy0B1 TYR 93 HB3 -0.00 -0.19 0.16 -0.04 2.98 2.91 2yy0B1 TYR 93 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.06 2yy0B1 TYR 93 HE2 -0.00 -0.03 -0.06 -0.04 6.85 6.72 2yy0B1 GLU 94 H 0.15 0.03 0.06 -0.55 8.60 8.30 2yy0B1 GLU 94 HA 0.05 -0.02 0.21 -0.75 4.29 3.78 2yy0B1 GLU 94 HB2 0.05 0.42 -0.02 -0.04 2.09 2.50 2yy0B1 GLU 94 HB3 0.04 -0.05 0.09 -0.04 1.99 2.02 2yy0B1 GLU 94 HG2 0.05 -0.06 -0.00 -0.04 2.34 2.29 2yy0B1 GLU 94 HG3 0.09 -0.01 -0.20 -0.04 2.34 2.19