============================================================================= 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 30 0.840 20.293 -12.597 1.687 -99.200 -91.000 PHE 41 1.000 -0.140 -9.437 -0.554 -99.200 -91.000 PHE 52 1.000 12.619 -17.161 -12.504 -99.200 -91.000 HIS 75 0.900 3.841 -11.061 -11.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1of9A8 GLY 1 HA2 -0.06 -0.10 0.21 -0.51 4.01 3.55 1of9A8 GLY 1 HA3 -0.04 -0.01 0.18 -0.51 4.01 3.64 1of9A8 GLU 2 H -0.08 0.14 -0.03 -0.55 8.60 8.08 1of9A8 GLU 2 HA -0.05 -0.04 0.45 -0.75 4.29 3.89 1of9A8 GLU 2 HB2 -0.03 0.12 -0.23 -0.04 2.09 1.91 1of9A8 GLU 2 HB3 -0.03 -0.08 0.18 -0.04 1.99 2.02 1of9A8 GLU 2 HG2 -0.02 -0.38 0.15 -0.04 2.34 2.05 1of9A8 GLU 2 HG3 -0.02 0.18 0.38 -0.04 2.34 2.84 1of9A8 ILE 3 H -0.14 0.17 0.09 -0.55 8.25 7.83 1of9A8 ILE 3 HA -0.15 0.10 0.45 -0.75 4.18 3.83 1of9A8 ILE 3 HB -0.23 0.08 0.12 -0.04 1.89 1.83 1of9A8 ILE 3 HG12 -0.44 0.03 0.07 -0.04 1.49 1.10 1of9A8 ILE 3 HG13 -0.35 -0.08 0.10 -0.04 1.21 0.84 1of9A8 ILE 3 HG23 -0.22 0.02 -0.10 -0.04 0.93 0.58 1of9A8 ILE 3 HD13 -1.70 0.02 0.00 -0.04 0.88 -0.84 1of9A8 LEU 4 H -0.05 0.20 -0.09 -0.55 8.37 7.89 1of9A8 LEU 4 HA -0.02 0.11 0.54 -0.75 4.35 4.23 1of9A8 LEU 4 HB2 0.00 0.02 -0.26 -0.04 1.64 1.36 1of9A8 LEU 4 HB3 0.02 0.15 0.15 -0.04 1.64 1.92 1of9A8 LEU 4 HG 0.01 -0.18 0.07 -0.04 1.64 1.49 1of9A8 LEU 4 HD13 -0.00 0.04 0.06 -0.04 0.93 0.99 1of9A8 LEU 4 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 1of9A8 CYS 5 H -0.02 0.13 -0.10 -0.55 8.50 7.96 1of9A8 CYS 5 HA -0.00 0.26 0.74 -0.75 4.58 4.83 1of9A8 CYS 5 HB2 -0.02 -0.10 0.12 -0.04 2.97 2.94 1of9A8 CYS 5 HB3 -0.01 0.03 0.19 -0.04 2.97 3.13 1of9A8 ASN 6 H -0.01 0.19 0.09 -0.55 8.53 8.26 1of9A8 ASN 6 HA 0.00 0.06 0.27 -0.75 4.76 4.34 1of9A8 ASN 6 HB2 -0.01 0.03 0.11 -0.04 2.88 2.97 1of9A8 ASN 6 HB3 -0.01 0.08 -0.06 -0.04 2.79 2.77 1of9A8 ASN 6 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1of9A8 ASN 6 HD22 0.00 0.02 -0.20 -0.04 7.74 7.53 1of9A8 LEU 7 H -0.00 -0.04 -0.65 -0.55 8.37 7.12 1of9A8 LEU 7 HA 0.01 0.15 0.42 -0.75 4.35 4.18 1of9A8 LEU 7 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.56 1of9A8 LEU 7 HB3 0.00 0.07 -0.07 -0.04 1.64 1.60 1of9A8 LEU 7 HG -0.01 0.10 0.01 -0.04 1.64 1.70 1of9A8 LEU 7 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1of9A8 LEU 7 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 1of9A8 CYS 8 H 0.01 0.22 -0.44 -0.55 8.50 7.74 1of9A8 CYS 8 HA 0.04 0.06 0.42 -0.75 4.58 4.35 1of9A8 CYS 8 HB2 0.02 0.05 0.16 -0.04 2.97 3.15 1of9A8 CYS 8 HB3 0.01 0.29 0.34 -0.04 2.97 3.57 1of9A8 THR 9 H 0.01 0.33 0.08 -0.55 8.28 8.15 1of9A8 THR 9 HA 0.01 0.01 0.29 -0.75 4.39 3.95 1of9A8 THR 9 HB 0.00 0.14 -0.10 -0.04 4.32 4.32 1of9A8 THR 9 HG23 -0.00 -0.06 -0.20 -0.04 1.22 0.92 1of9A8 GLY 10 H 0.02 0.10 -1.35 -0.55 8.43 6.65 1of9A8 GLY 10 HA2 0.02 -0.04 0.45 -0.51 4.01 3.92 1of9A8 GLY 10 HA3 0.02 0.33 0.28 -0.51 4.01 4.13 1of9A8 LEU 11 H 0.06 0.71 0.14 -0.55 8.37 8.73 1of9A8 LEU 11 HA 0.13 0.04 0.57 -0.75 4.35 4.33 1of9A8 LEU 11 HB2 0.38 -0.06 0.08 -0.04 1.64 1.99 1of9A8 LEU 11 HB3 0.12 0.31 0.23 -0.04 1.64 2.26 1of9A8 LEU 11 HG 0.10 0.03 0.07 -0.04 1.64 1.80 1of9A8 LEU 11 HD13 0.23 -0.03 -0.73 -0.04 0.93 0.37 1of9A8 LEU 11 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.90 1of9A8 ILE 12 H 0.04 0.68 -0.13 -0.55 8.25 8.30 1of9A8 ILE 12 HA 0.03 0.00 0.33 -0.75 4.18 3.79 1of9A8 ILE 12 HB 0.01 0.07 0.10 -0.04 1.89 2.03 1of9A8 ILE 12 HG12 0.03 0.12 -0.50 -0.04 1.49 1.10 1of9A8 ILE 12 HG13 0.01 0.02 -0.11 -0.04 1.21 1.10 1of9A8 ILE 12 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1of9A8 ILE 12 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.79 1of9A8 ASN 13 H 0.01 0.44 -0.26 -0.55 8.53 8.17 1of9A8 ASN 13 HA -0.01 0.02 0.35 -0.75 4.76 4.38 1of9A8 ASN 13 HB2 0.00 0.20 0.11 -0.04 2.88 3.15 1of9A8 ASN 13 HB3 -0.01 0.02 -0.06 -0.04 2.79 2.70 1of9A8 ASN 13 HD21 -0.00 -0.07 0.03 -0.04 7.03 6.94 1of9A8 ASN 13 HD22 0.00 0.06 0.02 -0.04 7.74 7.78 1of9A8 THR 14 H -0.01 0.26 -0.57 -0.55 8.28 7.41 1of9A8 THR 14 HA -0.06 0.04 0.44 -0.75 4.39 4.06 1of9A8 THR 14 HB -0.01 0.09 0.26 -0.04 4.32 4.63 1of9A8 THR 14 HG23 -0.30 -0.02 -0.11 -0.04 1.22 0.74 1of9A8 LEU 15 H -0.06 0.53 -0.29 -0.55 8.37 8.00 1of9A8 LEU 15 HA -0.17 -0.05 0.51 -0.75 4.35 3.89 1of9A8 LEU 15 HB2 -0.02 0.25 0.15 -0.04 1.64 1.98 1of9A8 LEU 15 HB3 -0.04 -0.14 0.07 -0.04 1.64 1.50 1of9A8 LEU 15 HG -0.01 0.33 -0.08 -0.04 1.64 1.84 1of9A8 LEU 15 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 1of9A8 LEU 15 HD23 -0.09 -0.04 -0.07 -0.04 0.89 0.64 1of9A8 GLU 16 H -0.04 0.39 -0.28 -0.55 8.60 8.12 1of9A8 GLU 16 HA -0.03 0.01 0.45 -0.75 4.29 3.98 1of9A8 GLU 16 HB2 -0.02 0.06 0.14 -0.04 2.09 2.24 1of9A8 GLU 16 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.92 1of9A8 GLU 16 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1of9A8 GLU 16 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1of9A8 ASN 17 H -0.06 0.19 -0.51 -0.55 8.53 7.60 1of9A8 ASN 17 HA -0.03 0.18 0.72 -0.75 4.76 4.87 1of9A8 ASN 17 HB2 -0.03 -0.02 -0.03 -0.04 2.88 2.76 1of9A8 ASN 17 HB3 -0.05 0.03 -0.00 -0.04 2.79 2.73 1of9A8 ASN 17 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 1of9A8 ASN 17 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.61 1of9A8 LEU 18 H -0.10 0.02 -0.36 -0.55 8.37 7.38 1of9A8 LEU 18 HA -0.13 0.05 0.40 -0.75 4.35 3.91 1of9A8 LEU 18 HB2 -0.22 0.12 0.30 -0.04 1.64 1.80 1of9A8 LEU 18 HB3 -0.12 -0.33 0.24 -0.04 1.64 1.39 1of9A8 LEU 18 HG -0.18 0.03 -0.05 -0.04 1.64 1.39 1of9A8 LEU 18 HD13 -0.87 0.00 -0.09 -0.04 0.93 -0.08 1of9A8 LEU 18 HD23 -0.13 -0.04 -0.03 -0.04 0.89 0.65 1of9A8 LEU 19 H -0.06 0.06 0.04 -0.55 8.37 7.85 1of9A8 LEU 19 HA -0.03 0.29 0.77 -0.75 4.35 4.63 1of9A8 LEU 19 HB2 -0.02 -0.22 -0.17 -0.04 1.64 1.18 1of9A8 LEU 19 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.55 1of9A8 LEU 19 HG -0.01 0.08 -0.11 -0.04 1.64 1.55 1of9A8 LEU 19 HD13 -0.05 -0.06 -0.37 -0.04 0.93 0.41 1of9A8 LEU 19 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1of9A8 THR 20 H -0.03 0.10 -0.01 -0.55 8.28 7.80 1of9A8 THR 20 HA -0.02 0.01 0.26 -0.75 4.39 3.90 1of9A8 THR 20 HB -0.03 0.11 -0.32 -0.04 4.32 4.05 1of9A8 THR 20 HG23 -0.02 0.04 -0.22 -0.04 1.22 0.98 1of9A8 THR 21 H -0.01 -0.36 -0.96 -0.55 8.28 6.41 1of9A8 THR 21 HA -0.01 0.00 0.29 -0.75 4.39 3.92 1of9A8 THR 21 HB -0.01 0.26 0.50 -0.04 4.32 5.03 1of9A8 THR 21 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.90 1of9A8 LYS 22 H -0.01 0.53 0.01 -0.55 8.42 8.39 1of9A8 LYS 22 HA -0.01 0.12 0.40 -0.75 4.32 4.08 1of9A8 LYS 22 HB2 -0.01 0.07 0.21 -0.04 1.87 2.10 1of9A8 LYS 22 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.71 1of9A8 LYS 22 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 1of9A8 LYS 22 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.50 1of9A8 LYS 22 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1of9A8 LYS 22 HD3 -0.01 0.11 0.06 -0.04 1.68 1.80 1of9A8 LYS 22 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1of9A8 LYS 22 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1of9A8 GLY 23 H -0.01 -0.19 -0.59 -0.55 8.43 7.09 1of9A8 GLY 23 HA2 -0.00 0.10 0.29 -0.51 4.01 3.89 1of9A8 GLY 23 HA3 -0.00 0.22 0.74 -0.51 4.01 4.46 1of9A8 ALA 24 H -0.01 0.32 0.09 -0.55 8.40 8.26 1of9A8 ALA 24 HA -0.01 0.07 0.43 -0.75 4.34 4.07 1of9A8 ALA 24 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 1of9A8 ASP 25 H 0.00 0.06 -0.56 -0.55 8.40 7.35 1of9A8 ASP 25 HA 0.01 0.10 0.46 -0.75 4.63 4.45 1of9A8 ASP 25 HB2 0.00 0.02 0.02 -0.04 2.71 2.72 1of9A8 ASP 25 HB3 0.01 0.07 -0.04 -0.04 2.70 2.69 1of9A8 LYS 26 H 0.01 0.34 -0.18 -0.55 8.42 8.04 1of9A8 LYS 26 HA 0.03 0.09 0.41 -0.75 4.32 4.10 1of9A8 LYS 26 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 1of9A8 LYS 26 HB3 0.01 0.10 0.06 -0.04 1.79 1.92 1of9A8 LYS 26 HG2 0.01 0.04 -0.10 -0.04 1.46 1.36 1of9A8 LYS 26 HG3 0.01 -0.03 -0.46 -0.04 1.46 0.94 1of9A8 LYS 26 HD2 0.04 -0.07 0.12 -0.04 1.69 1.74 1of9A8 LYS 26 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 1of9A8 LYS 26 HE2 0.02 0.04 -0.12 -0.04 2.99 2.90 1of9A8 LYS 26 HE3 0.11 -0.15 0.02 -0.04 2.99 2.93 1of9A8 VAL 27 H 0.01 0.17 -0.76 -0.55 8.24 7.12 1of9A8 VAL 27 HA 0.01 0.09 0.45 -0.75 4.13 3.93 1of9A8 VAL 27 HB -0.00 -0.03 0.16 -0.04 2.12 2.21 1of9A8 VAL 27 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 1of9A8 VAL 27 HG23 -0.05 0.00 0.08 -0.04 0.95 0.94 1of9A8 LYS 28 H 0.04 0.34 -0.08 -0.55 8.42 8.17 1of9A8 LYS 28 HA 0.07 -0.00 0.39 -0.75 4.32 4.02 1of9A8 LYS 28 HB2 0.04 -0.01 0.10 -0.04 1.87 1.95 1of9A8 LYS 28 HB3 0.03 -0.03 0.11 -0.04 1.79 1.86 1of9A8 LYS 28 HG2 0.02 0.03 0.16 -0.04 1.46 1.63 1of9A8 LYS 28 HG3 0.03 0.08 -0.09 -0.04 1.46 1.44 1of9A8 LYS 28 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 1of9A8 LYS 28 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1of9A8 LYS 28 HE2 0.01 -0.07 0.02 -0.04 2.99 2.92 1of9A8 LYS 28 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1of9A8 ASP 29 H 0.06 0.16 -1.02 -0.55 8.40 7.06 1of9A8 ASP 29 HA 0.04 0.07 0.44 -0.75 4.63 4.43 1of9A8 ASP 29 HB2 0.04 -0.06 0.11 -0.04 2.71 2.77 1of9A8 ASP 29 HB3 0.07 0.13 0.02 -0.04 2.70 2.87 1of9A8 TYR 30 H 0.20 0.45 -0.04 -0.55 8.29 8.35 1of9A8 TYR 30 HA 0.01 0.10 0.64 -0.75 4.56 4.56 1of9A8 TYR 30 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 1of9A8 TYR 30 HB3 0.01 0.11 0.24 -0.04 2.98 3.29 1of9A8 TYR 30 HD2 0.01 0.03 -0.22 -0.04 7.15 6.93 1of9A8 TYR 30 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.73 1of9A8 ILE 31 H 0.22 0.54 -0.01 -0.55 8.25 8.46 1of9A8 ILE 31 HA 0.07 0.07 0.45 -0.75 4.18 4.02 1of9A8 ILE 31 HB 0.10 0.01 0.07 -0.04 1.89 2.03 1of9A8 ILE 31 HG12 0.24 0.00 -0.07 -0.04 1.49 1.62 1of9A8 ILE 31 HG13 0.31 0.18 -0.04 -0.04 1.21 1.63 1of9A8 ILE 31 HG23 0.08 -0.01 -0.06 -0.04 0.93 0.90 1of9A8 ILE 31 HD13 0.09 -0.03 -0.18 -0.04 0.88 0.72 1of9A8 SER 32 H 0.03 0.38 -0.39 -0.55 8.46 7.93 1of9A8 SER 32 HA -0.00 0.04 0.46 -0.75 4.49 4.24 1of9A8 SER 32 HB2 0.01 0.18 0.16 -0.04 3.95 4.26 1of9A8 SER 32 HB3 0.00 0.00 -0.06 -0.04 3.93 3.84 1of9A8 SER 33 H -0.05 0.29 -0.27 -0.55 8.46 7.88 1of9A8 SER 33 HA -0.05 0.06 0.41 -0.75 4.49 4.15 1of9A8 SER 33 HB2 -0.05 0.19 0.22 -0.04 3.95 4.27 1of9A8 SER 33 HB3 -0.14 0.04 0.01 -0.04 3.93 3.80 1of9A8 LEU 34 H -0.24 0.36 -0.38 -0.55 8.37 7.57 1of9A8 LEU 34 HA -0.17 0.10 0.54 -0.75 4.35 4.07 1of9A8 LEU 34 HB2 -0.44 0.11 0.18 -0.04 1.64 1.45 1of9A8 LEU 34 HB3 -0.18 -0.03 -0.04 -0.04 1.64 1.34 1of9A8 LEU 34 HG -0.30 -0.01 0.00 -0.04 1.64 1.29 1of9A8 LEU 34 HD13 -1.66 -0.04 -0.02 -0.04 0.93 -0.83 1of9A8 LEU 34 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 1of9A8 CYS 35 H -0.07 0.68 -0.06 -0.55 8.50 8.50 1of9A8 CYS 35 HA -0.02 0.03 0.34 -0.75 4.58 4.18 1of9A8 CYS 35 HB2 -0.00 0.19 0.18 -0.04 2.97 3.30 1of9A8 CYS 35 HB3 -0.00 -0.01 0.03 -0.04 2.97 2.95 1of9A8 ASN 36 H -0.04 0.39 -0.62 -0.55 8.53 7.71 1of9A8 ASN 36 HA -0.01 -0.09 0.30 -0.75 4.76 4.20 1of9A8 ASN 36 HB2 -0.02 0.05 0.13 -0.04 2.88 2.99 1of9A8 ASN 36 HB3 -0.04 0.32 -0.00 -0.04 2.79 3.03 1of9A8 ASN 36 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 1of9A8 ASN 36 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 1of9A8 LYS 37 H -0.03 0.38 -0.97 -0.55 8.42 7.24 1of9A8 LYS 37 HA -0.01 0.06 0.51 -0.75 4.32 4.12 1of9A8 LYS 37 HB2 -0.03 0.24 0.14 -0.04 1.87 2.18 1of9A8 LYS 37 HB3 -0.01 -0.07 0.21 -0.04 1.79 1.88 1of9A8 LYS 37 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.38 1of9A8 LYS 37 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.28 1of9A8 LYS 37 HD2 -0.04 0.11 0.07 -0.04 1.69 1.78 1of9A8 LYS 37 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.60 1of9A8 LYS 37 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 1of9A8 LYS 37 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1of9A8 ALA 38 H 0.00 0.37 -0.67 -0.55 8.40 7.55 1of9A8 ALA 38 HA 0.03 0.10 0.83 -0.75 4.34 4.54 1of9A8 ALA 38 HB3 0.02 -0.05 -0.02 -0.04 1.41 1.33 1of9A8 SER 39 H 0.02 0.16 0.11 -0.55 8.46 8.20 1of9A8 SER 39 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 1of9A8 SER 39 HB2 0.01 0.06 -0.16 -0.04 3.95 3.81 1of9A8 SER 39 HB3 0.01 0.05 0.25 -0.04 3.93 4.20 1of9A8 GLY 40 H 0.04 -0.23 -0.46 -0.55 8.43 7.23 1of9A8 GLY 40 HA2 0.04 0.23 0.63 -0.51 4.01 4.40 1of9A8 GLY 40 HA3 0.06 0.11 0.36 -0.51 4.01 4.03 1of9A8 PHE 41 H 0.20 0.27 0.16 -0.55 8.34 8.42 1of9A8 PHE 41 HA 0.00 0.14 0.47 -0.75 4.62 4.48 1of9A8 PHE 41 HB2 -0.00 0.05 0.16 -0.04 3.15 3.32 1of9A8 PHE 41 HB3 0.00 0.00 0.12 -0.04 3.06 3.14 1of9A8 PHE 41 HD2 0.00 0.00 -0.29 -0.04 7.28 6.96 1of9A8 PHE 41 HE2 0.00 0.05 -0.01 -0.04 7.38 7.38 1of9A8 PHE 41 HZ -0.00 0.02 0.01 -0.04 7.32 7.31 1of9A8 ILE 42 H 0.18 0.12 -0.19 -0.55 8.25 7.81 1of9A8 ILE 42 HA 0.20 0.22 0.64 -0.75 4.18 4.49 1of9A8 ILE 42 HB 0.07 0.03 -0.03 -0.04 1.89 1.92 1of9A8 ILE 42 HG12 0.05 0.13 -0.07 -0.04 1.49 1.56 1of9A8 ILE 42 HG13 0.16 -0.14 -0.02 -0.04 1.21 1.17 1of9A8 ILE 42 HG23 0.09 0.02 0.02 -0.04 0.93 1.03 1of9A8 ILE 42 HD13 0.06 0.00 0.06 -0.04 0.88 0.96 1of9A8 ALA 43 H 0.06 0.16 -0.62 -0.55 8.40 7.46 1of9A8 ALA 43 HA 0.02 -0.04 0.37 -0.75 4.34 3.95 1of9A8 ALA 43 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1of9A8 THR 44 H -0.02 0.26 -0.24 -0.55 8.28 7.73 1of9A8 THR 44 HA 0.00 0.04 0.45 -0.75 4.39 4.13 1of9A8 THR 44 HB -0.02 0.04 0.01 -0.04 4.32 4.31 1of9A8 THR 44 HG23 -0.04 0.01 0.01 -0.04 1.22 1.15 1of9A8 LEU 45 H 0.04 0.06 -0.49 -0.55 8.37 7.42 1of9A8 LEU 45 HA 0.05 0.12 0.47 -0.75 4.35 4.23 1of9A8 LEU 45 HB2 0.09 -0.05 0.29 -0.04 1.64 1.92 1of9A8 LEU 45 HB3 0.07 -0.01 0.09 -0.04 1.64 1.75 1of9A8 LEU 45 HG 0.18 0.00 0.13 -0.04 1.64 1.91 1of9A8 LEU 45 HD13 0.15 0.00 0.08 -0.04 0.93 1.12 1of9A8 LEU 45 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 1of9A8 CYS 46 H 0.04 0.71 -0.05 -0.55 8.50 8.65 1of9A8 CYS 46 HA 0.03 0.01 0.46 -0.75 4.58 4.34 1of9A8 CYS 46 HB2 0.03 -0.01 0.05 -0.04 2.97 3.00 1of9A8 CYS 46 HB3 0.02 0.06 0.10 -0.04 2.97 3.11 1of9A8 THR 47 H 0.02 0.53 -0.01 -0.55 8.28 8.27 1of9A8 THR 47 HA 0.03 -0.02 0.36 -0.75 4.39 4.01 1of9A8 THR 47 HB 0.02 0.10 0.14 -0.04 4.32 4.54 1of9A8 THR 47 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1of9A8 LYS 48 H 0.04 0.30 -0.82 -0.55 8.42 7.38 1of9A8 LYS 48 HA 0.05 0.02 0.44 -0.75 4.32 4.08 1of9A8 LYS 48 HB2 0.04 0.33 0.24 -0.04 1.87 2.43 1of9A8 LYS 48 HB3 0.03 -0.09 0.05 -0.04 1.79 1.74 1of9A8 LYS 48 HG2 0.03 0.00 0.07 -0.04 1.46 1.52 1of9A8 LYS 48 HG3 0.04 -0.02 0.06 -0.04 1.46 1.51 1of9A8 LYS 48 HD2 0.07 0.05 -0.04 -0.04 1.69 1.73 1of9A8 LYS 48 HD3 0.06 -0.06 -0.00 -0.04 1.68 1.63 1of9A8 LYS 48 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1of9A8 LYS 48 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 1of9A8 VAL 49 H 0.05 0.46 0.05 -0.55 8.24 8.25 1of9A8 VAL 49 HA 0.14 -0.03 0.34 -0.75 4.13 3.83 1of9A8 VAL 49 HB 0.06 0.24 0.19 -0.04 2.12 2.57 1of9A8 VAL 49 HG13 0.10 -0.03 -0.14 -0.04 0.97 0.85 1of9A8 VAL 49 HG23 0.04 0.02 0.07 -0.04 0.95 1.05 1of9A8 LEU 50 H 0.06 0.37 -0.58 -0.55 8.37 7.68 1of9A8 LEU 50 HA 0.05 -0.12 0.46 -0.75 4.35 3.98 1of9A8 LEU 50 HB2 0.03 0.16 0.05 -0.04 1.64 1.84 1of9A8 LEU 50 HB3 0.03 -0.07 0.06 -0.04 1.64 1.62 1of9A8 LEU 50 HG 0.04 0.18 0.06 -0.04 1.64 1.87 1of9A8 LEU 50 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1of9A8 LEU 50 HD23 0.04 -0.07 -0.10 -0.04 0.89 0.72 1of9A8 ASP 51 H 0.07 0.50 0.04 -0.55 8.40 8.46 1of9A8 ASP 51 HA 0.04 -0.02 0.40 -0.75 4.63 4.29 1of9A8 ASP 51 HB2 0.06 0.08 0.29 -0.04 2.71 3.10 1of9A8 ASP 51 HB3 0.08 -0.04 -0.04 -0.04 2.70 2.67 1of9A8 PHE 52 H 0.20 0.55 -0.23 -0.55 8.34 8.31 1of9A8 PHE 52 HA 0.00 0.05 0.50 -0.75 4.62 4.42 1of9A8 PHE 52 HB2 0.00 -0.02 -0.03 -0.04 3.15 3.06 1of9A8 PHE 52 HB3 0.00 0.02 0.09 -0.04 3.06 3.12 1of9A8 PHE 52 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.18 1of9A8 PHE 52 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 1of9A8 PHE 52 HZ -0.01 0.00 -0.14 -0.04 7.32 7.14 1of9A8 GLY 53 H 0.12 0.93 0.05 -0.55 8.43 8.98 1of9A8 GLY 53 HA2 -0.04 0.05 0.42 -0.51 4.01 3.94 1of9A8 GLY 53 HA3 -0.19 0.16 0.91 -0.51 4.01 4.38 1of9A8 ILE 54 H 0.02 0.25 0.16 -0.55 8.25 8.14 1of9A8 ILE 54 HA 0.09 0.06 0.38 -0.75 4.18 3.96 1of9A8 ILE 54 HB 0.03 0.00 0.06 -0.04 1.89 1.94 1of9A8 ILE 54 HG12 0.05 0.04 0.02 -0.04 1.49 1.55 1of9A8 ILE 54 HG13 0.06 0.05 0.02 -0.04 1.21 1.29 1of9A8 ILE 54 HG23 0.06 -0.01 0.00 -0.04 0.93 0.95 1of9A8 ILE 54 HD13 0.02 0.00 0.09 -0.04 0.88 0.95 1of9A8 ASP 55 H -0.03 0.11 -0.31 -0.55 8.40 7.62 1of9A8 ASP 55 HA -0.01 0.05 0.37 -0.75 4.63 4.28 1of9A8 ASP 55 HB2 -0.06 0.02 0.04 -0.04 2.71 2.67 1of9A8 ASP 55 HB3 -0.05 0.06 -0.07 -0.04 2.70 2.61 1of9A8 LYS 56 H -0.16 0.32 -0.29 -0.55 8.42 7.74 1of9A8 LYS 56 HA -0.15 0.02 0.43 -0.75 4.32 3.86 1of9A8 LYS 56 HB2 -1.21 0.12 0.01 -0.04 1.87 0.75 1of9A8 LYS 56 HB3 -0.93 -0.04 -0.01 -0.04 1.79 0.76 1of9A8 LYS 56 HG2 -0.28 -0.20 0.05 -0.04 1.46 0.99 1of9A8 LYS 56 HG3 -0.51 0.31 0.23 -0.04 1.46 1.44 1of9A8 LYS 56 HD2 -0.51 0.15 0.09 -0.04 1.69 1.38 1of9A8 LYS 56 HD3 -0.36 -0.09 0.02 -0.04 1.68 1.22 1of9A8 LYS 56 HE2 -0.14 -0.07 0.01 -0.04 2.99 2.74 1of9A8 LYS 56 HE3 -0.17 0.00 0.05 -0.04 2.99 2.84 1of9A8 LEU 57 H 0.19 0.42 -0.07 -0.55 8.37 8.37 1of9A8 LEU 57 HA 0.33 0.00 0.33 -0.75 4.35 4.26 1of9A8 LEU 57 HB2 0.17 0.10 0.12 -0.04 1.64 1.99 1of9A8 LEU 57 HB3 0.11 -0.01 -0.04 -0.04 1.64 1.66 1of9A8 LEU 57 HG 0.19 0.00 0.02 -0.04 1.64 1.82 1of9A8 LEU 57 HD13 0.25 0.01 -0.05 -0.04 0.93 1.11 1of9A8 LEU 57 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1of9A8 ILE 58 H 0.05 0.32 -0.59 -0.55 8.25 7.48 1of9A8 ILE 58 HA 0.03 0.01 0.49 -0.75 4.18 3.96 1of9A8 ILE 58 HB 0.01 0.15 0.19 -0.04 1.89 2.20 1of9A8 ILE 58 HG12 0.03 0.03 0.00 -0.04 1.49 1.52 1of9A8 ILE 58 HG13 0.01 -0.05 0.03 -0.04 1.21 1.16 1of9A8 ILE 58 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1of9A8 ILE 58 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1of9A8 GLN 59 H 0.01 0.67 0.17 -0.55 8.47 8.77 1of9A8 GLN 59 HA 0.00 -0.03 0.37 -0.75 4.36 3.95 1of9A8 GLN 59 HB2 -0.03 0.07 0.25 -0.04 2.15 2.40 1of9A8 GLN 59 HB3 -0.01 -0.01 -0.00 -0.04 2.02 1.96 1of9A8 GLN 59 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.40 1of9A8 GLN 59 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.35 1of9A8 GLN 59 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.88 1of9A8 GLN 59 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 1of9A8 LEU 60 H 0.07 0.63 -0.37 -0.55 8.37 8.15 1of9A8 LEU 60 HA 0.05 0.01 0.40 -0.75 4.35 4.06 1of9A8 LEU 60 HB2 0.09 0.18 0.14 -0.04 1.64 2.00 1of9A8 LEU 60 HB3 0.06 -0.09 0.00 -0.04 1.64 1.57 1of9A8 LEU 60 HG 0.25 0.12 -0.20 -0.04 1.64 1.77 1of9A8 LEU 60 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.01 1of9A8 LEU 60 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 1of9A8 ILE 61 H 0.04 0.47 0.06 -0.55 8.25 8.27 1of9A8 ILE 61 HA 0.01 -0.09 0.45 -0.75 4.18 3.80 1of9A8 ILE 61 HB 0.02 0.11 0.25 -0.04 1.89 2.22 1of9A8 ILE 61 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 1of9A8 ILE 61 HG13 0.01 0.21 0.08 -0.04 1.21 1.47 1of9A8 ILE 61 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 1of9A8 ILE 61 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1of9A8 GLU 62 H 0.01 0.67 -0.28 -0.55 8.60 8.46 1of9A8 GLU 62 HA 0.00 -0.03 0.32 -0.75 4.29 3.83 1of9A8 GLU 62 HB2 0.01 0.14 0.12 -0.04 2.09 2.31 1of9A8 GLU 62 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 1of9A8 GLU 62 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 1of9A8 GLU 62 HG3 0.00 -0.09 -0.10 -0.04 2.34 2.10 1of9A8 ASP 63 H 0.01 0.40 -0.26 -0.55 8.40 8.00 1of9A8 ASP 63 HA 0.01 -0.01 0.52 -0.75 4.63 4.40 1of9A8 ASP 63 HB2 0.02 0.09 0.21 -0.04 2.71 2.99 1of9A8 ASP 63 HB3 0.01 -0.10 0.09 -0.04 2.70 2.67 1of9A8 LYS 64 H 0.01 0.44 0.06 -0.55 8.42 8.38 1of9A8 LYS 64 HA 0.00 0.07 0.25 -0.75 4.32 3.89 1of9A8 LYS 64 HB2 0.00 0.20 0.49 -0.04 1.87 2.51 1of9A8 LYS 64 HB3 0.01 -0.07 -0.24 -0.04 1.79 1.45 1of9A8 LYS 64 HG2 0.00 -0.08 0.14 -0.04 1.46 1.48 1of9A8 LYS 64 HG3 0.00 -0.08 -0.00 -0.04 1.46 1.34 1of9A8 LYS 64 HD2 0.00 0.06 0.07 -0.04 1.69 1.77 1of9A8 LYS 64 HD3 0.00 -0.07 0.03 -0.04 1.68 1.60 1of9A8 LYS 64 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.88 1of9A8 LYS 64 HE3 0.00 0.11 0.05 -0.04 2.99 3.11 1of9A8 VAL 65 H 0.01 0.31 -0.00 -0.55 8.24 8.01 1of9A8 VAL 65 HA 0.00 0.09 0.90 -0.75 4.13 4.37 1of9A8 VAL 65 HB 0.02 -0.03 -0.10 -0.04 2.12 1.97 1of9A8 VAL 65 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 1of9A8 VAL 65 HG23 0.02 0.04 -0.20 -0.04 0.95 0.78 1of9A8 ASP 66 H -0.00 0.14 0.07 -0.55 8.40 8.06 1of9A8 ASP 66 HA -0.00 0.17 0.30 -0.75 4.63 4.35 1of9A8 ASP 66 HB2 -0.01 -0.39 0.05 -0.04 2.71 2.32 1of9A8 ASP 66 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 1of9A8 ALA 67 H -0.00 0.16 0.19 -0.55 8.40 8.20 1of9A8 ALA 67 HA -0.00 0.21 0.61 -0.75 4.34 4.41 1of9A8 ALA 67 HB3 0.00 0.01 0.18 -0.04 1.41 1.56 1of9A8 ASN 68 H -0.01 0.08 0.03 -0.55 8.53 8.08 1of9A8 ASN 68 HA -0.02 0.13 0.42 -0.75 4.76 4.54 1of9A8 ASN 68 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.94 1of9A8 ASN 68 HB3 -0.01 0.08 -0.09 -0.04 2.79 2.73 1of9A8 ASN 68 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.99 1of9A8 ASN 68 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 1of9A8 ALA 69 H -0.02 0.05 -0.16 -0.55 8.40 7.72 1of9A8 ALA 69 HA -0.03 0.12 0.31 -0.75 4.34 3.98 1of9A8 ALA 69 HB3 -0.02 0.04 0.02 -0.04 1.41 1.40 1of9A8 ILE 70 H -0.03 0.27 -0.66 -0.55 8.25 7.28 1of9A8 ILE 70 HA -0.11 0.06 0.42 -0.75 4.18 3.80 1of9A8 ILE 70 HB -0.02 0.38 0.08 -0.04 1.89 2.30 1of9A8 ILE 70 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.35 1of9A8 ILE 70 HG13 0.02 0.13 0.04 -0.04 1.21 1.36 1of9A8 ILE 70 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.72 1of9A8 ILE 70 HD13 0.03 -0.03 0.06 -0.04 0.88 0.91 1of9A8 CYS 71 H -0.05 0.27 -0.49 -0.55 8.50 7.67 1of9A8 CYS 71 HA -0.09 0.04 0.48 -0.75 4.58 4.26 1of9A8 CYS 71 HB2 -0.03 0.30 0.19 -0.04 2.97 3.40 1of9A8 CYS 71 HB3 -0.03 -0.03 0.04 -0.04 2.97 2.91 1of9A8 ALA 72 H -0.12 0.25 -0.95 -0.55 8.40 7.03 1of9A8 ALA 72 HA -0.07 0.04 0.66 -0.75 4.34 4.21 1of9A8 ALA 72 HB3 -0.06 0.08 0.06 -0.04 1.41 1.45 1of9A8 LYS 73 H -0.24 0.30 0.00 -0.55 8.42 7.92 1of9A8 LYS 73 HA -0.37 0.09 0.42 -0.75 4.32 3.71 1of9A8 LYS 73 HB2 -0.25 0.02 0.06 -0.04 1.87 1.67 1of9A8 LYS 73 HB3 -0.25 0.03 0.16 -0.04 1.79 1.69 1of9A8 LYS 73 HG2 -0.48 0.17 0.18 -0.04 1.46 1.28 1of9A8 LYS 73 HG3 -0.53 0.07 -0.16 -0.04 1.46 0.80 1of9A8 LYS 73 HD2 -1.98 -0.03 -0.00 -0.04 1.69 -0.36 1of9A8 LYS 73 HD3 -1.15 0.02 -0.04 -0.04 1.68 0.46 1of9A8 LYS 73 HE2 -0.25 0.00 0.05 -0.04 2.99 2.75 1of9A8 LYS 73 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.81 1of9A8 ILE 74 H -0.35 0.23 -0.13 -0.55 8.25 7.45 1of9A8 ILE 74 HA -0.13 0.16 0.44 -0.75 4.18 3.89 1of9A8 ILE 74 HB -0.06 0.03 0.09 -0.04 1.89 1.91 1of9A8 ILE 74 HG12 -0.20 -0.06 -0.02 -0.04 1.49 1.16 1of9A8 ILE 74 HG13 -0.10 -0.03 -0.02 -0.04 1.21 1.02 1of9A8 ILE 74 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.55 1of9A8 ILE 74 HD13 -0.40 -0.01 0.01 -0.04 0.88 0.44 1of9A8 HIS 75 H -0.56 0.19 -1.54 -0.55 8.41 5.95 1of9A8 HIS 75 HA -0.02 0.05 0.33 -0.75 4.63 4.24 1of9A8 HIS 75 HB2 0.01 0.00 0.07 -0.04 3.26 3.31 1of9A8 HIS 75 HB3 0.01 -0.09 0.13 -0.04 3.20 3.20 1of9A8 HIS 75 HD2 -0.02 -0.10 -0.19 -0.04 6.97 6.62 1of9A8 HIS 75 HE1 -0.01 -0.13 0.05 -0.04 7.75 7.61 1of9A8 ALA 76 H -0.03 0.15 -0.39 -0.55 8.40 7.59 1of9A8 ALA 76 HA 0.06 0.15 0.59 -0.75 4.34 4.38 1of9A8 ALA 76 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1of9A8 CYS 77 H 0.04 0.13 -0.61 -0.55 8.50 7.52 1of9A8 CYS 77 HA 0.01 -0.02 0.19 -0.75 4.58 4.01 1of9A8 CYS 77 HB2 0.01 0.09 -0.02 -0.04 2.97 3.01 1of9A8 CYS 77 HB3 0.04 0.09 -0.02 -0.04 2.97 3.03