============================================================================= 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 20.500 -12.738 1.868 -99.200 -91.000 PHE 41 1.000 -0.402 -9.751 -1.159 -99.200 -91.000 PHE 52 1.000 12.813 -17.304 -12.611 -99.200 -91.000 HIS 75 0.900 2.465 -10.788 -7.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1of9A11 GLY 1 HA2 0.03 -0.14 0.19 -0.51 4.01 3.58 1of9A11 GLY 1 HA3 0.01 0.02 0.21 -0.51 4.01 3.74 1of9A11 GLU 2 H -0.03 0.04 0.11 -0.55 8.60 8.18 1of9A11 GLU 2 HA -0.02 -0.08 0.39 -0.75 4.29 3.83 1of9A11 GLU 2 HB2 -0.02 0.12 -0.40 -0.04 2.09 1.75 1of9A11 GLU 2 HB3 -0.03 0.04 0.09 -0.04 1.99 2.04 1of9A11 GLU 2 HG2 -0.02 0.00 0.10 -0.04 2.34 2.38 1of9A11 GLU 2 HG3 -0.01 -0.13 0.17 -0.04 2.34 2.32 1of9A11 ILE 3 H -0.06 -0.03 0.15 -0.55 8.25 7.77 1of9A11 ILE 3 HA -0.15 0.21 0.61 -0.75 4.18 4.10 1of9A11 ILE 3 HB -0.14 -0.13 0.16 -0.04 1.89 1.75 1of9A11 ILE 3 HG12 -0.40 0.08 0.03 -0.04 1.49 1.16 1of9A11 ILE 3 HG13 -0.23 -0.08 0.04 -0.04 1.21 0.90 1of9A11 ILE 3 HG23 -0.26 0.04 -0.12 -0.04 0.93 0.55 1of9A11 ILE 3 HD13 -1.27 0.01 -0.01 -0.04 0.88 -0.43 1of9A11 LEU 4 H -0.04 0.12 0.05 -0.55 8.37 7.95 1of9A11 LEU 4 HA -0.03 0.12 0.51 -0.75 4.35 4.20 1of9A11 LEU 4 HB2 -0.04 -0.05 -0.22 -0.04 1.64 1.28 1of9A11 LEU 4 HB3 -0.02 0.07 0.18 -0.04 1.64 1.84 1of9A11 LEU 4 HG -0.02 -0.12 0.09 -0.04 1.64 1.56 1of9A11 LEU 4 HD13 -0.04 0.03 0.11 -0.04 0.93 0.99 1of9A11 LEU 4 HD23 -0.02 0.00 0.00 -0.04 0.89 0.84 1of9A11 CYS 5 H -0.01 0.06 -0.07 -0.55 8.50 7.93 1of9A11 CYS 5 HA 0.01 0.18 0.45 -0.75 4.58 4.46 1of9A11 CYS 5 HB2 0.00 0.02 0.08 -0.04 2.97 3.03 1of9A11 CYS 5 HB3 0.01 0.03 -0.00 -0.04 2.97 2.96 1of9A11 ASN 6 H -0.00 0.18 -0.02 -0.55 8.53 8.15 1of9A11 ASN 6 HA 0.00 0.03 0.19 -0.75 4.76 4.23 1of9A11 ASN 6 HB2 -0.00 0.01 0.06 -0.04 2.88 2.90 1of9A11 ASN 6 HB3 -0.00 0.07 -0.14 -0.04 2.79 2.68 1of9A11 ASN 6 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 1of9A11 ASN 6 HD22 0.00 0.02 -0.23 -0.04 7.74 7.50 1of9A11 LEU 7 H -0.00 -0.10 -1.27 -0.55 8.37 6.45 1of9A11 LEU 7 HA 0.01 0.10 0.36 -0.75 4.35 4.06 1of9A11 LEU 7 HB2 -0.01 0.00 -0.03 -0.04 1.64 1.57 1of9A11 LEU 7 HB3 -0.00 0.20 0.05 -0.04 1.64 1.84 1of9A11 LEU 7 HG 0.01 -0.05 -0.18 -0.04 1.64 1.38 1of9A11 LEU 7 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1of9A11 LEU 7 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 1of9A11 CYS 8 H 0.01 0.58 0.15 -0.55 8.50 8.69 1of9A11 CYS 8 HA 0.04 0.03 0.41 -0.75 4.58 4.30 1of9A11 CYS 8 HB2 0.02 -0.05 0.03 -0.04 2.97 2.93 1of9A11 CYS 8 HB3 0.01 0.11 0.16 -0.04 2.97 3.21 1of9A11 THR 9 H 0.01 0.58 -0.12 -0.55 8.28 8.20 1of9A11 THR 9 HA 0.01 0.01 0.32 -0.75 4.39 3.98 1of9A11 THR 9 HB 0.01 -0.18 -0.20 -0.04 4.32 3.91 1of9A11 THR 9 HG23 0.01 0.12 -0.18 -0.04 1.22 1.12 1of9A11 GLY 10 H 0.02 0.34 -1.15 -0.55 8.43 7.10 1of9A11 GLY 10 HA2 0.02 -0.01 0.62 -0.51 4.01 4.12 1of9A11 GLY 10 HA3 0.03 0.16 0.37 -0.51 4.01 4.06 1of9A11 LEU 11 H 0.06 0.53 0.19 -0.55 8.37 8.60 1of9A11 LEU 11 HA 0.12 0.09 0.57 -0.75 4.35 4.38 1of9A11 LEU 11 HB2 0.43 -0.02 0.05 -0.04 1.64 2.06 1of9A11 LEU 11 HB3 0.14 0.04 0.05 -0.04 1.64 1.83 1of9A11 LEU 11 HG 0.09 0.08 0.17 -0.04 1.64 1.94 1of9A11 LEU 11 HD13 0.16 0.01 -0.60 -0.04 0.93 0.47 1of9A11 LEU 11 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1of9A11 ILE 12 H 0.04 0.59 -0.12 -0.55 8.25 8.21 1of9A11 ILE 12 HA 0.03 0.06 0.46 -0.75 4.18 3.98 1of9A11 ILE 12 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 1of9A11 ILE 12 HG12 0.04 0.15 -0.13 -0.04 1.49 1.51 1of9A11 ILE 12 HG13 0.02 -0.01 -0.12 -0.04 1.21 1.07 1of9A11 ILE 12 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 1of9A11 ILE 12 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.81 1of9A11 ASN 13 H 0.01 0.40 -0.10 -0.55 8.53 8.29 1of9A11 ASN 13 HA -0.00 0.06 0.37 -0.75 4.76 4.43 1of9A11 ASN 13 HB2 0.01 0.17 0.18 -0.04 2.88 3.19 1of9A11 ASN 13 HB3 0.00 0.04 -0.05 -0.04 2.79 2.74 1of9A11 ASN 13 HD21 0.00 -0.19 0.09 -0.04 7.03 6.90 1of9A11 ASN 13 HD22 0.01 0.24 0.14 -0.04 7.74 8.08 1of9A11 THR 14 H 0.00 0.28 -0.52 -0.55 8.28 7.49 1of9A11 THR 14 HA -0.03 0.08 0.46 -0.75 4.39 4.15 1of9A11 THR 14 HB 0.01 0.33 0.18 -0.04 4.32 4.80 1of9A11 THR 14 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 1of9A11 LEU 15 H -0.04 0.29 -0.75 -0.55 8.37 7.32 1of9A11 LEU 15 HA -0.21 0.03 0.66 -0.75 4.35 4.07 1of9A11 LEU 15 HB2 -0.04 0.18 0.37 -0.04 1.64 2.12 1of9A11 LEU 15 HB3 -0.05 -0.13 0.05 -0.04 1.64 1.46 1of9A11 LEU 15 HG -0.23 -0.17 0.08 -0.04 1.64 1.28 1of9A11 LEU 15 HD13 -0.72 0.13 -0.03 -0.04 0.93 0.28 1of9A11 LEU 15 HD23 0.10 -0.04 -0.10 -0.04 0.89 0.81 1of9A11 GLU 16 H -0.03 0.38 -0.29 -0.55 8.60 8.11 1of9A11 GLU 16 HA -0.02 -0.02 0.36 -0.75 4.29 3.86 1of9A11 GLU 16 HB2 -0.01 0.19 0.18 -0.04 2.09 2.40 1of9A11 GLU 16 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.90 1of9A11 GLU 16 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.33 1of9A11 GLU 16 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 1of9A11 ASN 17 H -0.05 0.16 -0.82 -0.55 8.53 7.27 1of9A11 ASN 17 HA -0.03 0.19 0.69 -0.75 4.76 4.85 1of9A11 ASN 17 HB2 -0.03 -0.03 -0.08 -0.04 2.88 2.70 1of9A11 ASN 17 HB3 -0.04 0.09 -0.07 -0.04 2.79 2.73 1of9A11 ASN 17 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 1of9A11 ASN 17 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.66 1of9A11 LEU 18 H -0.09 0.29 -0.41 -0.55 8.37 7.62 1of9A11 LEU 18 HA -0.11 0.08 0.37 -0.75 4.35 3.93 1of9A11 LEU 18 HB2 -0.18 0.03 0.35 -0.04 1.64 1.80 1of9A11 LEU 18 HB3 -0.10 -0.37 0.25 -0.04 1.64 1.38 1of9A11 LEU 18 HG -0.16 0.03 -0.02 -0.04 1.64 1.45 1of9A11 LEU 18 HD13 -0.71 0.02 0.02 -0.04 0.93 0.22 1of9A11 LEU 18 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.70 1of9A11 LEU 19 H -0.05 0.02 0.04 -0.55 8.37 7.84 1of9A11 LEU 19 HA -0.02 0.31 0.80 -0.75 4.35 4.68 1of9A11 LEU 19 HB2 -0.02 -0.23 -0.16 -0.04 1.64 1.19 1of9A11 LEU 19 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1of9A11 LEU 19 HG -0.01 0.08 -0.09 -0.04 1.64 1.58 1of9A11 LEU 19 HD13 -0.04 -0.07 -0.38 -0.04 0.93 0.40 1of9A11 LEU 19 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 1of9A11 THR 20 H -0.02 0.06 -0.00 -0.55 8.28 7.76 1of9A11 THR 20 HA -0.01 0.01 0.26 -0.75 4.39 3.89 1of9A11 THR 20 HB -0.02 0.09 -0.28 -0.04 4.32 4.07 1of9A11 THR 20 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.05 1of9A11 THR 21 H -0.01 -0.36 -0.94 -0.55 8.28 6.42 1of9A11 THR 21 HA -0.01 -0.00 0.28 -0.75 4.39 3.91 1of9A11 THR 21 HB -0.01 0.25 0.51 -0.04 4.32 5.04 1of9A11 THR 21 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 1of9A11 LYS 22 H -0.01 0.53 0.01 -0.55 8.42 8.40 1of9A11 LYS 22 HA -0.00 0.12 0.41 -0.75 4.32 4.10 1of9A11 LYS 22 HB2 -0.01 0.07 0.23 -0.04 1.87 2.12 1of9A11 LYS 22 HB3 -0.01 -0.03 -0.00 -0.04 1.79 1.71 1of9A11 LYS 22 HG2 -0.00 0.01 0.06 -0.04 1.46 1.48 1of9A11 LYS 22 HG3 -0.00 -0.00 0.11 -0.04 1.46 1.52 1of9A11 LYS 22 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1of9A11 LYS 22 HD3 -0.01 0.12 0.10 -0.04 1.68 1.85 1of9A11 LYS 22 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 1of9A11 LYS 22 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1of9A11 GLY 23 H -0.01 -0.19 -0.54 -0.55 8.43 7.15 1of9A11 GLY 23 HA2 -0.00 0.11 0.28 -0.51 4.01 3.89 1of9A11 GLY 23 HA3 0.00 0.22 0.71 -0.51 4.01 4.43 1of9A11 ALA 24 H -0.00 0.33 0.09 -0.55 8.40 8.27 1of9A11 ALA 24 HA -0.00 0.07 0.43 -0.75 4.34 4.08 1of9A11 ALA 24 HB3 0.00 0.06 0.09 -0.04 1.41 1.52 1of9A11 ASP 25 H 0.00 0.07 -0.56 -0.55 8.40 7.36 1of9A11 ASP 25 HA 0.01 0.09 0.48 -0.75 4.63 4.46 1of9A11 ASP 25 HB2 0.01 0.06 -0.02 -0.04 2.71 2.72 1of9A11 ASP 25 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 1of9A11 LYS 26 H 0.01 0.37 -0.21 -0.55 8.42 8.04 1of9A11 LYS 26 HA 0.03 0.10 0.43 -0.75 4.32 4.12 1of9A11 LYS 26 HB2 0.02 0.05 0.05 -0.04 1.87 1.94 1of9A11 LYS 26 HB3 0.01 0.09 0.07 -0.04 1.79 1.92 1of9A11 LYS 26 HG2 0.00 0.04 -0.11 -0.04 1.46 1.36 1of9A11 LYS 26 HG3 0.01 -0.03 -0.47 -0.04 1.46 0.93 1of9A11 LYS 26 HD2 0.04 -0.07 0.11 -0.04 1.69 1.73 1of9A11 LYS 26 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 1of9A11 LYS 26 HE2 0.01 0.07 -0.10 -0.04 2.99 2.93 1of9A11 LYS 26 HE3 0.06 -0.10 -0.07 -0.04 2.99 2.84 1of9A11 VAL 27 H 0.02 0.16 -0.67 -0.55 8.24 7.20 1of9A11 VAL 27 HA 0.02 0.11 0.44 -0.75 4.13 3.94 1of9A11 VAL 27 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 1of9A11 VAL 27 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 1of9A11 VAL 27 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 1of9A11 LYS 28 H 0.05 0.30 -0.10 -0.55 8.42 8.11 1of9A11 LYS 28 HA 0.07 0.01 0.38 -0.75 4.32 4.03 1of9A11 LYS 28 HB2 0.04 0.02 0.07 -0.04 1.87 1.96 1of9A11 LYS 28 HB3 0.04 -0.07 0.13 -0.04 1.79 1.86 1of9A11 LYS 28 HG2 0.03 -0.04 0.19 -0.04 1.46 1.60 1of9A11 LYS 28 HG3 0.03 0.10 -0.00 -0.04 1.46 1.55 1of9A11 LYS 28 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.61 1of9A11 LYS 28 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 1of9A11 LYS 28 HE2 0.01 -0.08 0.04 -0.04 2.99 2.92 1of9A11 LYS 28 HE3 0.02 0.12 0.02 -0.04 2.99 3.10 1of9A11 ASP 29 H 0.06 0.17 -0.90 -0.55 8.40 7.18 1of9A11 ASP 29 HA 0.04 0.05 0.40 -0.75 4.63 4.36 1of9A11 ASP 29 HB2 0.04 -0.06 0.13 -0.04 2.71 2.79 1of9A11 ASP 29 HB3 0.07 0.13 0.03 -0.04 2.70 2.88 1of9A11 TYR 30 H 0.20 0.48 -0.08 -0.55 8.29 8.33 1of9A11 TYR 30 HA 0.01 0.09 0.65 -0.75 4.56 4.56 1of9A11 TYR 30 HB2 0.01 0.01 0.09 -0.04 3.06 3.13 1of9A11 TYR 30 HB3 0.01 0.12 0.24 -0.04 2.98 3.31 1of9A11 TYR 30 HD2 0.01 0.02 -0.17 -0.04 7.15 6.97 1of9A11 TYR 30 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1of9A11 ILE 31 H 0.19 0.46 -0.04 -0.55 8.25 8.30 1of9A11 ILE 31 HA 0.00 0.07 0.47 -0.75 4.18 3.97 1of9A11 ILE 31 HB 0.09 0.00 0.08 -0.04 1.89 2.02 1of9A11 ILE 31 HG12 0.22 0.01 -0.06 -0.04 1.49 1.62 1of9A11 ILE 31 HG13 0.33 0.14 -0.07 -0.04 1.21 1.58 1of9A11 ILE 31 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.90 1of9A11 ILE 31 HD13 0.09 -0.04 -0.17 -0.04 0.88 0.72 1of9A11 SER 32 H 0.01 0.39 -0.41 -0.55 8.46 7.90 1of9A11 SER 32 HA -0.01 0.03 0.43 -0.75 4.49 4.18 1of9A11 SER 32 HB2 0.01 0.17 0.16 -0.04 3.95 4.24 1of9A11 SER 32 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.81 1of9A11 SER 33 H -0.07 0.29 -0.18 -0.55 8.46 7.95 1of9A11 SER 33 HA -0.06 0.06 0.38 -0.75 4.49 4.12 1of9A11 SER 33 HB2 -0.11 0.06 0.19 -0.04 3.95 4.04 1of9A11 SER 33 HB3 -0.12 0.02 -0.03 -0.04 3.93 3.75 1of9A11 LEU 34 H -0.23 0.25 -0.51 -0.55 8.37 7.34 1of9A11 LEU 34 HA -0.15 0.12 0.52 -0.75 4.35 4.10 1of9A11 LEU 34 HB2 -0.34 0.06 0.14 -0.04 1.64 1.46 1of9A11 LEU 34 HB3 -0.14 -0.05 -0.06 -0.04 1.64 1.35 1of9A11 LEU 34 HG -0.71 0.06 -0.01 -0.04 1.64 0.93 1of9A11 LEU 34 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.65 1of9A11 LEU 34 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.69 1of9A11 CYS 35 H -0.07 0.65 -0.09 -0.55 8.50 8.44 1of9A11 CYS 35 HA -0.03 0.02 0.41 -0.75 4.58 4.23 1of9A11 CYS 35 HB2 -0.01 0.20 0.19 -0.04 2.97 3.31 1of9A11 CYS 35 HB3 -0.01 -0.02 0.07 -0.04 2.97 2.97 1of9A11 ASN 36 H -0.05 0.12 -1.12 -0.55 8.53 6.93 1of9A11 ASN 36 HA -0.02 -0.08 0.38 -0.75 4.76 4.29 1of9A11 ASN 36 HB2 -0.03 0.05 0.09 -0.04 2.88 2.94 1of9A11 ASN 36 HB3 -0.04 0.32 0.15 -0.04 2.79 3.18 1of9A11 ASN 36 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.92 1of9A11 ASN 36 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1of9A11 LYS 37 H -0.02 0.67 -0.27 -0.55 8.42 8.25 1of9A11 LYS 37 HA -0.01 0.03 0.30 -0.75 4.32 3.89 1of9A11 LYS 37 HB2 -0.02 0.27 -0.19 -0.04 1.87 1.88 1of9A11 LYS 37 HB3 -0.02 0.01 -0.07 -0.04 1.79 1.66 1of9A11 LYS 37 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.43 1of9A11 LYS 37 HG3 -0.01 -0.03 0.12 -0.04 1.46 1.49 1of9A11 LYS 37 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.69 1of9A11 LYS 37 HD3 -0.02 0.09 0.08 -0.04 1.68 1.78 1of9A11 LYS 37 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1of9A11 LYS 37 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1of9A11 ALA 38 H -0.00 0.13 0.10 -0.55 8.40 8.08 1of9A11 ALA 38 HA 0.01 0.18 0.87 -0.75 4.34 4.65 1of9A11 ALA 38 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1of9A11 SER 39 H 0.01 0.15 0.15 -0.55 8.46 8.22 1of9A11 SER 39 HA 0.00 0.01 0.37 -0.75 4.49 4.12 1of9A11 SER 39 HB2 0.00 -0.05 -0.15 -0.04 3.95 3.71 1of9A11 SER 39 HB3 0.00 0.12 0.19 -0.04 3.93 4.20 1of9A11 GLY 40 H 0.03 -0.27 -0.36 -0.55 8.43 7.28 1of9A11 GLY 40 HA2 0.03 0.24 0.62 -0.51 4.01 4.39 1of9A11 GLY 40 HA3 0.05 0.10 0.35 -0.51 4.01 4.00 1of9A11 PHE 41 H 0.18 0.26 0.16 -0.55 8.34 8.39 1of9A11 PHE 41 HA -0.02 0.18 0.56 -0.75 4.62 4.59 1of9A11 PHE 41 HB2 -0.01 0.07 0.14 -0.04 3.15 3.31 1of9A11 PHE 41 HB3 -0.02 -0.01 0.13 -0.04 3.06 3.12 1of9A11 PHE 41 HD2 -0.02 0.00 -0.29 -0.04 7.28 6.93 1of9A11 PHE 41 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 1of9A11 PHE 41 HZ 0.05 0.02 0.01 -0.04 7.32 7.37 1of9A11 ILE 42 H 0.16 0.11 -0.03 -0.55 8.25 7.94 1of9A11 ILE 42 HA 0.12 0.23 0.64 -0.75 4.18 4.41 1of9A11 ILE 42 HB 0.03 0.01 -0.01 -0.04 1.89 1.88 1of9A11 ILE 42 HG12 0.01 0.13 -0.00 -0.04 1.49 1.59 1of9A11 ILE 42 HG13 0.12 -0.11 0.02 -0.04 1.21 1.19 1of9A11 ILE 42 HG23 0.02 0.02 0.02 -0.04 0.93 0.96 1of9A11 ILE 42 HD13 0.04 -0.01 0.07 -0.04 0.88 0.93 1of9A11 ALA 43 H 0.04 0.03 -0.63 -0.55 8.40 7.29 1of9A11 ALA 43 HA 0.00 -0.03 0.39 -0.75 4.34 3.95 1of9A11 ALA 43 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1of9A11 THR 44 H -0.05 0.26 -0.25 -0.55 8.28 7.69 1of9A11 THR 44 HA -0.03 0.05 0.43 -0.75 4.39 4.09 1of9A11 THR 44 HB -0.05 0.05 0.01 -0.04 4.32 4.30 1of9A11 THR 44 HG23 -0.05 0.01 0.01 -0.04 1.22 1.14 1of9A11 LEU 45 H -0.04 0.02 -0.51 -0.55 8.37 7.29 1of9A11 LEU 45 HA -0.09 0.18 0.44 -0.75 4.35 4.13 1of9A11 LEU 45 HB2 -0.01 -0.07 0.28 -0.04 1.64 1.80 1of9A11 LEU 45 HB3 -0.05 -0.03 0.10 -0.04 1.64 1.62 1of9A11 LEU 45 HG -0.02 -0.02 0.12 -0.04 1.64 1.68 1of9A11 LEU 45 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 1of9A11 LEU 45 HD23 -0.45 -0.02 -0.06 -0.04 0.89 0.32 1of9A11 CYS 46 H -0.01 0.70 -0.02 -0.55 8.50 8.62 1of9A11 CYS 46 HA 0.01 0.04 0.51 -0.75 4.58 4.38 1of9A11 CYS 46 HB2 0.00 -0.04 0.11 -0.04 2.97 3.00 1of9A11 CYS 46 HB3 0.00 0.04 0.16 -0.04 2.97 3.13 1of9A11 THR 47 H -0.00 0.59 0.08 -0.55 8.28 8.40 1of9A11 THR 47 HA 0.02 -0.02 0.39 -0.75 4.39 4.02 1of9A11 THR 47 HB -0.00 0.07 0.11 -0.04 4.32 4.46 1of9A11 THR 47 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 1of9A11 LYS 48 H 0.00 0.23 -0.95 -0.55 8.42 7.14 1of9A11 LYS 48 HA 0.04 0.01 0.44 -0.75 4.32 4.06 1of9A11 LYS 48 HB2 -0.01 0.14 0.26 -0.04 1.87 2.22 1of9A11 LYS 48 HB3 0.00 -0.03 0.09 -0.04 1.79 1.82 1of9A11 LYS 48 HG2 0.01 -0.08 0.03 -0.04 1.46 1.37 1of9A11 LYS 48 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.36 1of9A11 LYS 48 HD2 0.03 0.06 -0.06 -0.04 1.69 1.68 1of9A11 LYS 48 HD3 0.03 -0.10 0.02 -0.04 1.68 1.59 1of9A11 LYS 48 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.93 1of9A11 LYS 48 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 1of9A11 VAL 49 H 0.03 0.46 0.03 -0.55 8.24 8.21 1of9A11 VAL 49 HA 0.14 0.01 0.39 -0.75 4.13 3.91 1of9A11 VAL 49 HB 0.05 0.22 0.23 -0.04 2.12 2.58 1of9A11 VAL 49 HG13 0.10 -0.03 -0.16 -0.04 0.97 0.83 1of9A11 VAL 49 HG23 0.03 0.01 0.07 -0.04 0.95 1.03 1of9A11 LEU 50 H 0.06 0.39 -0.33 -0.55 8.37 7.94 1of9A11 LEU 50 HA 0.05 -0.13 0.43 -0.75 4.35 3.95 1of9A11 LEU 50 HB2 0.03 0.15 0.06 -0.04 1.64 1.83 1of9A11 LEU 50 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 1of9A11 LEU 50 HG 0.03 0.21 0.07 -0.04 1.64 1.91 1of9A11 LEU 50 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1of9A11 LEU 50 HD23 0.04 -0.06 -0.05 -0.04 0.89 0.78 1of9A11 ASP 51 H 0.06 0.62 -0.09 -0.55 8.40 8.45 1of9A11 ASP 51 HA 0.04 -0.04 0.38 -0.75 4.63 4.26 1of9A11 ASP 51 HB2 0.05 0.14 0.22 -0.04 2.71 3.07 1of9A11 ASP 51 HB3 0.08 0.05 0.04 -0.04 2.70 2.84 1of9A11 PHE 52 H 0.20 0.36 -0.42 -0.55 8.34 7.93 1of9A11 PHE 52 HA 0.01 0.05 0.59 -0.75 4.62 4.51 1of9A11 PHE 52 HB2 0.02 0.01 0.03 -0.04 3.15 3.17 1of9A11 PHE 52 HB3 0.01 0.03 0.21 -0.04 3.06 3.27 1of9A11 PHE 52 HD2 0.01 0.00 -0.05 -0.04 7.28 7.21 1of9A11 PHE 52 HE2 0.01 -0.05 -0.14 -0.04 7.38 7.16 1of9A11 PHE 52 HZ 0.01 -0.01 -0.13 -0.04 7.32 7.15 1of9A11 GLY 53 H 0.15 1.04 0.16 -0.55 8.43 9.23 1of9A11 GLY 53 HA2 -0.03 0.05 0.42 -0.51 4.01 3.93 1of9A11 GLY 53 HA3 -0.21 0.16 0.91 -0.51 4.01 4.36 1of9A11 ILE 54 H 0.04 0.25 0.16 -0.55 8.25 8.15 1of9A11 ILE 54 HA 0.10 0.08 0.38 -0.75 4.18 4.00 1of9A11 ILE 54 HB 0.03 0.01 0.08 -0.04 1.89 1.98 1of9A11 ILE 54 HG12 0.05 0.03 0.04 -0.04 1.49 1.57 1of9A11 ILE 54 HG13 0.06 0.03 0.03 -0.04 1.21 1.29 1of9A11 ILE 54 HG23 0.06 -0.01 -0.00 -0.04 0.93 0.94 1of9A11 ILE 54 HD13 0.02 0.01 0.10 -0.04 0.88 0.97 1of9A11 ASP 55 H -0.01 0.11 -0.26 -0.55 8.40 7.69 1of9A11 ASP 55 HA 0.01 0.05 0.40 -0.75 4.63 4.33 1of9A11 ASP 55 HB2 -0.04 0.03 0.03 -0.04 2.71 2.69 1of9A11 ASP 55 HB3 -0.03 0.07 -0.07 -0.04 2.70 2.64 1of9A11 LYS 56 H -0.10 0.19 -0.35 -0.55 8.42 7.61 1of9A11 LYS 56 HA -0.10 0.03 0.44 -0.75 4.32 3.94 1of9A11 LYS 56 HB2 -0.93 0.15 0.03 -0.04 1.87 1.08 1of9A11 LYS 56 HB3 -0.74 -0.02 -0.00 -0.04 1.79 0.99 1of9A11 LYS 56 HG2 -0.24 -0.25 0.09 -0.04 1.46 1.02 1of9A11 LYS 56 HG3 -0.54 0.45 0.16 -0.04 1.46 1.49 1of9A11 LYS 56 HD2 -0.25 0.08 0.05 -0.04 1.69 1.53 1of9A11 LYS 56 HD3 -0.24 -0.03 0.03 -0.04 1.68 1.39 1of9A11 LYS 56 HE2 -0.10 -0.06 -0.10 -0.04 2.99 2.69 1of9A11 LYS 56 HE3 -0.12 -0.05 -0.03 -0.04 2.99 2.76 1of9A11 LEU 57 H 0.25 0.53 -0.04 -0.55 8.37 8.56 1of9A11 LEU 57 HA 0.33 0.02 0.34 -0.75 4.35 4.29 1of9A11 LEU 57 HB2 0.18 0.10 0.13 -0.04 1.64 2.00 1of9A11 LEU 57 HB3 0.11 -0.02 -0.05 -0.04 1.64 1.64 1of9A11 LEU 57 HG 0.13 0.02 0.02 -0.04 1.64 1.77 1of9A11 LEU 57 HD13 0.27 0.01 -0.04 -0.04 0.93 1.13 1of9A11 LEU 57 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 1of9A11 ILE 58 H 0.07 0.31 -0.51 -0.55 8.25 7.57 1of9A11 ILE 58 HA 0.04 0.03 0.46 -0.75 4.18 3.95 1of9A11 ILE 58 HB 0.02 0.12 0.16 -0.04 1.89 2.16 1of9A11 ILE 58 HG12 0.01 -0.02 0.00 -0.04 1.49 1.44 1of9A11 ILE 58 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 1of9A11 ILE 58 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1of9A11 ILE 58 HD13 0.02 0.03 0.02 -0.04 0.88 0.90 1of9A11 GLN 59 H 0.04 0.42 -0.07 -0.55 8.47 8.30 1of9A11 GLN 59 HA 0.02 -0.01 0.43 -0.75 4.36 4.05 1of9A11 GLN 59 HB2 -0.01 0.04 0.28 -0.04 2.15 2.43 1of9A11 GLN 59 HB3 0.02 -0.01 0.02 -0.04 2.02 2.00 1of9A11 GLN 59 HG2 0.00 -0.02 0.07 -0.04 2.40 2.42 1of9A11 GLN 59 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1of9A11 GLN 59 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 1of9A11 GLN 59 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1of9A11 LEU 60 H 0.10 0.62 -0.11 -0.55 8.37 8.43 1of9A11 LEU 60 HA 0.06 0.01 0.39 -0.75 4.35 4.05 1of9A11 LEU 60 HB2 0.10 0.16 0.13 -0.04 1.64 1.98 1of9A11 LEU 60 HB3 0.07 -0.08 0.00 -0.04 1.64 1.59 1of9A11 LEU 60 HG 0.32 0.07 -0.15 -0.04 1.64 1.83 1of9A11 LEU 60 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.01 1of9A11 LEU 60 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.89 1of9A11 ILE 61 H 0.05 0.44 -0.15 -0.55 8.25 8.04 1of9A11 ILE 61 HA 0.02 0.03 0.42 -0.75 4.18 3.90 1of9A11 ILE 61 HB 0.03 0.08 0.18 -0.04 1.89 2.15 1of9A11 ILE 61 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.36 1of9A11 ILE 61 HG13 0.02 0.31 0.04 -0.04 1.21 1.52 1of9A11 ILE 61 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 1of9A11 ILE 61 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.69 1of9A11 GLU 62 H 0.02 0.48 -0.21 -0.55 8.60 8.34 1of9A11 GLU 62 HA 0.01 -0.02 0.33 -0.75 4.29 3.85 1of9A11 GLU 62 HB2 0.01 0.16 0.21 -0.04 2.09 2.43 1of9A11 GLU 62 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 1of9A11 GLU 62 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1of9A11 GLU 62 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 1of9A11 ASP 63 H 0.02 0.34 -0.38 -0.55 8.40 7.83 1of9A11 ASP 63 HA 0.01 -0.01 0.47 -0.75 4.63 4.35 1of9A11 ASP 63 HB2 0.02 0.03 0.16 -0.04 2.71 2.88 1of9A11 ASP 63 HB3 0.02 -0.09 0.15 -0.04 2.70 2.74 1of9A11 LYS 64 H 0.02 0.38 0.15 -0.55 8.42 8.41 1of9A11 LYS 64 HA 0.01 0.08 0.23 -0.75 4.32 3.89 1of9A11 LYS 64 HB2 0.01 -0.14 0.22 -0.04 1.87 1.92 1of9A11 LYS 64 HB3 0.01 0.20 0.47 -0.04 1.79 2.42 1of9A11 LYS 64 HG2 0.01 0.18 -0.29 -0.04 1.46 1.32 1of9A11 LYS 64 HG3 0.01 -0.15 -0.65 -0.04 1.46 0.64 1of9A11 LYS 64 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1of9A11 LYS 64 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1of9A11 LYS 64 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1of9A11 LYS 64 HE3 0.01 0.01 -0.19 -0.04 2.99 2.79 1of9A11 VAL 65 H 0.02 0.37 0.04 -0.55 8.24 8.11 1of9A11 VAL 65 HA 0.01 0.07 0.86 -0.75 4.13 4.32 1of9A11 VAL 65 HB 0.03 -0.06 -0.20 -0.04 2.12 1.85 1of9A11 VAL 65 HG13 0.01 0.01 -0.25 -0.04 0.97 0.69 1of9A11 VAL 65 HG23 0.03 0.05 -0.12 -0.04 0.95 0.87 1of9A11 ASP 66 H 0.01 0.15 0.08 -0.55 8.40 8.08 1of9A11 ASP 66 HA 0.01 0.19 0.28 -0.75 4.63 4.34 1of9A11 ASP 66 HB2 0.00 -0.40 0.08 -0.04 2.71 2.35 1of9A11 ASP 66 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 1of9A11 ALA 67 H 0.00 0.19 0.18 -0.55 8.40 8.24 1of9A11 ALA 67 HA 0.01 0.22 0.52 -0.75 4.34 4.33 1of9A11 ALA 67 HB3 0.01 -0.00 0.19 -0.04 1.41 1.57 1of9A11 ASN 68 H 0.00 0.06 -0.11 -0.55 8.53 7.94 1of9A11 ASN 68 HA -0.00 0.12 0.58 -0.75 4.76 4.70 1of9A11 ASN 68 HB2 0.00 0.04 0.10 -0.04 2.88 2.98 1of9A11 ASN 68 HB3 -0.00 0.08 -0.00 -0.04 2.79 2.82 1of9A11 ASN 68 HD21 0.00 0.04 -0.04 -0.04 7.03 7.00 1of9A11 ASN 68 HD22 0.00 -0.00 -0.13 -0.04 7.74 7.57 1of9A11 ALA 69 H -0.00 0.09 -0.07 -0.55 8.40 7.87 1of9A11 ALA 69 HA -0.01 0.08 0.27 -0.75 4.34 3.93 1of9A11 ALA 69 HB3 -0.00 0.04 0.03 -0.04 1.41 1.43 1of9A11 ILE 70 H -0.01 0.09 -1.02 -0.55 8.25 6.75 1of9A11 ILE 70 HA -0.07 0.10 0.44 -0.75 4.18 3.90 1of9A11 ILE 70 HB -0.00 0.45 -0.00 -0.04 1.89 2.29 1of9A11 ILE 70 HG12 0.02 -0.07 -0.07 -0.04 1.49 1.33 1of9A11 ILE 70 HG13 0.04 0.16 0.06 -0.04 1.21 1.42 1of9A11 ILE 70 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.70 1of9A11 ILE 70 HD13 0.02 -0.04 0.06 -0.04 0.88 0.88 1of9A11 CYS 71 H -0.02 0.17 -0.31 -0.55 8.50 7.79 1of9A11 CYS 71 HA -0.04 0.07 0.42 -0.75 4.58 4.27 1of9A11 CYS 71 HB2 -0.00 0.31 0.21 -0.04 2.97 3.44 1of9A11 CYS 71 HB3 0.00 -0.14 0.13 -0.04 2.97 2.92 1of9A11 ALA 72 H -0.01 0.47 0.06 -0.55 8.40 8.37 1of9A11 ALA 72 HA 0.04 -0.11 0.27 -0.75 4.34 3.79 1of9A11 ALA 72 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1of9A11 LYS 73 H -0.06 0.22 -0.91 -0.55 8.42 7.11 1of9A11 LYS 73 HA -0.07 0.01 0.34 -0.75 4.32 3.85 1of9A11 LYS 73 HB2 -0.12 0.29 0.15 -0.04 1.87 2.15 1of9A11 LYS 73 HB3 -0.29 0.14 0.12 -0.04 1.79 1.72 1of9A11 LYS 73 HG2 -0.13 -0.01 -0.06 -0.04 1.46 1.21 1of9A11 LYS 73 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.32 1of9A11 LYS 73 HD2 -0.83 0.03 -0.00 -0.04 1.69 0.85 1of9A11 LYS 73 HD3 -0.44 -0.01 -0.08 -0.04 1.68 1.11 1of9A11 LYS 73 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1of9A11 LYS 73 HE3 0.23 -0.03 -0.05 -0.04 2.99 3.11 1of9A11 ILE 74 H -0.19 0.35 0.00 -0.55 8.25 7.86 1of9A11 ILE 74 HA -0.07 0.11 0.48 -0.75 4.18 3.94 1of9A11 ILE 74 HB -0.05 -0.06 0.06 -0.04 1.89 1.79 1of9A11 ILE 74 HG12 -0.12 0.18 0.19 -0.04 1.49 1.70 1of9A11 ILE 74 HG13 -0.08 -0.12 0.05 -0.04 1.21 1.02 1of9A11 ILE 74 HG23 -0.27 -0.00 -0.09 -0.04 0.93 0.52 1of9A11 ILE 74 HD13 -0.46 -0.04 0.08 -0.04 0.88 0.41 1of9A11 HIS 75 H 0.04 0.55 -1.26 -0.55 8.41 7.19 1of9A11 HIS 75 HA -0.01 -0.07 0.27 -0.75 4.63 4.07 1of9A11 HIS 75 HB2 -0.01 0.11 0.02 -0.04 3.26 3.34 1of9A11 HIS 75 HB3 -0.01 0.11 -0.21 -0.04 3.20 3.05 1of9A11 HIS 75 HD2 0.00 0.03 -0.00 -0.04 6.97 6.96 1of9A11 HIS 75 HE1 0.14 -0.06 0.01 -0.04 7.75 7.79 1of9A11 ALA 76 H 0.01 0.39 -0.62 -0.55 8.40 7.63 1of9A11 ALA 76 HA -0.05 0.13 0.44 -0.75 4.34 4.10 1of9A11 ALA 76 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 1of9A11 CYS 77 H 0.10 0.06 -0.86 -0.55 8.50 7.25 1of9A11 CYS 77 HA 0.03 -0.04 -0.00 -0.75 4.58 3.82 1of9A11 CYS 77 HB2 0.15 0.08 -0.09 -0.04 2.97 3.06 1of9A11 CYS 77 HB3 0.14 0.06 -0.05 -0.04 2.97 3.07