============================================================================= 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 20.240 -12.726 1.514 -99.200 -91.000 PHE 41 1.000 0.962 -8.230 -0.936 -99.200 -91.000 PHE 52 1.000 12.684 -17.304 -12.649 -99.200 -91.000 HIS 75 0.900 2.164 -11.116 -9.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1of9A10 GLY 1 HA2 -0.02 0.03 0.16 -0.51 4.01 3.67 1of9A10 GLY 1 HA3 -0.03 0.00 0.22 -0.51 4.01 3.69 1of9A10 GLU 2 H -0.03 0.24 0.05 -0.55 8.60 8.32 1of9A10 GLU 2 HA -0.02 -0.14 0.23 -0.75 4.29 3.60 1of9A10 GLU 2 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 1of9A10 GLU 2 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.97 1of9A10 GLU 2 HG2 -0.01 0.04 -0.21 -0.04 2.34 2.12 1of9A10 GLU 2 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1of9A10 ILE 3 H -0.07 0.17 -0.07 -0.55 8.25 7.74 1of9A10 ILE 3 HA -0.12 0.00 0.26 -0.75 4.18 3.56 1of9A10 ILE 3 HB -0.14 0.03 -0.02 -0.04 1.89 1.72 1of9A10 ILE 3 HG12 -0.09 -0.07 0.07 -0.04 1.49 1.36 1of9A10 ILE 3 HG13 -0.12 0.06 0.03 -0.04 1.21 1.13 1of9A10 ILE 3 HG23 -0.41 0.02 -0.10 -0.04 0.93 0.39 1of9A10 ILE 3 HD13 -0.16 0.00 0.02 -0.04 0.88 0.71 1of9A10 LEU 4 H -0.07 0.11 -0.98 -0.55 8.37 6.89 1of9A10 LEU 4 HA -0.08 0.01 0.43 -0.75 4.35 3.96 1of9A10 LEU 4 HB2 -0.05 0.09 0.12 -0.04 1.64 1.75 1of9A10 LEU 4 HB3 -0.04 -0.16 0.20 -0.04 1.64 1.60 1of9A10 LEU 4 HG -0.04 -0.02 0.05 -0.04 1.64 1.60 1of9A10 LEU 4 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 1of9A10 LEU 4 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 1of9A10 CYS 5 H -0.03 0.22 0.22 -0.55 8.50 8.36 1of9A10 CYS 5 HA -0.02 0.03 0.55 -0.75 4.58 4.38 1of9A10 CYS 5 HB2 -0.02 0.06 -0.27 -0.04 2.97 2.70 1of9A10 CYS 5 HB3 -0.01 -0.06 -0.13 -0.04 2.97 2.73 1of9A10 ASN 6 H -0.02 0.24 0.04 -0.55 8.53 8.25 1of9A10 ASN 6 HA 0.00 0.05 0.21 -0.75 4.76 4.26 1of9A10 ASN 6 HB2 -0.01 -0.00 -0.31 -0.04 2.88 2.51 1of9A10 ASN 6 HB3 -0.01 0.01 -0.19 -0.04 2.79 2.56 1of9A10 ASN 6 HD21 -0.00 0.07 -0.03 -0.04 7.03 7.03 1of9A10 ASN 6 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.57 1of9A10 LEU 7 H -0.02 0.38 -0.64 -0.55 8.37 7.55 1of9A10 LEU 7 HA -0.01 0.07 0.29 -0.75 4.35 3.95 1of9A10 LEU 7 HB2 -0.03 -0.18 -0.51 -0.04 1.64 0.88 1of9A10 LEU 7 HB3 -0.02 -0.05 -0.10 -0.04 1.64 1.44 1of9A10 LEU 7 HG -0.01 -0.01 -0.16 -0.04 1.64 1.42 1of9A10 LEU 7 HD13 0.00 0.00 -0.30 -0.04 0.93 0.59 1of9A10 LEU 7 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.77 1of9A10 CYS 8 H -0.00 0.16 0.00 -0.55 8.50 8.11 1of9A10 CYS 8 HA 0.03 0.16 0.68 -0.75 4.58 4.70 1of9A10 CYS 8 HB2 0.02 0.07 0.05 -0.04 2.97 3.07 1of9A10 CYS 8 HB3 0.00 0.02 0.17 -0.04 2.97 3.12 1of9A10 THR 9 H -0.00 0.16 0.13 -0.55 8.28 8.02 1of9A10 THR 9 HA 0.01 0.00 0.32 -0.75 4.39 3.96 1of9A10 THR 9 HB -0.01 0.02 -0.11 -0.04 4.32 4.18 1of9A10 THR 9 HG23 -0.00 -0.04 -0.19 -0.04 1.22 0.95 1of9A10 GLY 10 H 0.01 0.25 -1.19 -0.55 8.43 6.96 1of9A10 GLY 10 HA2 0.02 -0.02 0.46 -0.51 4.01 3.95 1of9A10 GLY 10 HA3 0.02 0.34 0.32 -0.51 4.01 4.18 1of9A10 LEU 11 H 0.06 0.40 -0.01 -0.55 8.37 8.28 1of9A10 LEU 11 HA 0.17 0.04 0.52 -0.75 4.35 4.32 1of9A10 LEU 11 HB2 0.41 -0.05 0.11 -0.04 1.64 2.07 1of9A10 LEU 11 HB3 0.11 0.33 0.29 -0.04 1.64 2.34 1of9A10 LEU 11 HG 0.10 0.00 0.11 -0.04 1.64 1.81 1of9A10 LEU 11 HD13 0.21 -0.02 -0.72 -0.04 0.93 0.37 1of9A10 LEU 11 HD23 0.08 -0.00 0.01 -0.04 0.89 0.94 1of9A10 ILE 12 H 0.05 0.75 -0.19 -0.55 8.25 8.31 1of9A10 ILE 12 HA 0.04 0.02 0.36 -0.75 4.18 3.85 1of9A10 ILE 12 HB 0.02 0.04 0.09 -0.04 1.89 2.00 1of9A10 ILE 12 HG12 0.03 0.09 -0.36 -0.04 1.49 1.22 1of9A10 ILE 12 HG13 0.02 -0.00 -0.07 -0.04 1.21 1.11 1of9A10 ILE 12 HG23 0.02 0.01 -0.11 -0.04 0.93 0.80 1of9A10 ILE 12 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 1of9A10 ASN 13 H 0.01 0.43 -0.16 -0.55 8.53 8.26 1of9A10 ASN 13 HA -0.00 0.02 0.34 -0.75 4.76 4.36 1of9A10 ASN 13 HB2 0.01 0.18 0.15 -0.04 2.88 3.18 1of9A10 ASN 13 HB3 -0.00 0.02 -0.03 -0.04 2.79 2.73 1of9A10 ASN 13 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1of9A10 ASN 13 HD22 -0.00 0.04 0.05 -0.04 7.74 7.79 1of9A10 THR 14 H 0.00 0.26 -0.72 -0.55 8.28 7.27 1of9A10 THR 14 HA -0.05 0.04 0.49 -0.75 4.39 4.11 1of9A10 THR 14 HB -0.01 0.16 0.24 -0.04 4.32 4.68 1of9A10 THR 14 HG23 -0.31 -0.03 -0.08 -0.04 1.22 0.76 1of9A10 LEU 15 H -0.05 0.58 -0.11 -0.55 8.37 8.25 1of9A10 LEU 15 HA -0.13 -0.10 0.51 -0.75 4.35 3.88 1of9A10 LEU 15 HB2 -0.01 0.14 0.09 -0.04 1.64 1.83 1of9A10 LEU 15 HB3 -0.03 -0.16 0.11 -0.04 1.64 1.53 1of9A10 LEU 15 HG 0.01 0.24 0.17 -0.04 1.64 2.02 1of9A10 LEU 15 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.86 1of9A10 LEU 15 HD23 -0.10 -0.07 -0.05 -0.04 0.89 0.63 1of9A10 GLU 16 H -0.03 0.36 -0.49 -0.55 8.60 7.88 1of9A10 GLU 16 HA -0.02 0.02 0.38 -0.75 4.29 3.91 1of9A10 GLU 16 HB2 -0.01 0.16 0.17 -0.04 2.09 2.37 1of9A10 GLU 16 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.91 1of9A10 GLU 16 HG2 -0.01 0.01 0.03 -0.04 2.34 2.34 1of9A10 GLU 16 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1of9A10 ASN 17 H -0.05 0.22 -0.36 -0.55 8.53 7.79 1of9A10 ASN 17 HA -0.03 0.21 0.77 -0.75 4.76 4.96 1of9A10 ASN 17 HB2 -0.03 -0.04 -0.03 -0.04 2.88 2.75 1of9A10 ASN 17 HB3 -0.04 0.03 -0.01 -0.04 2.79 2.73 1of9A10 ASN 17 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.95 1of9A10 ASN 17 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.68 1of9A10 LEU 18 H -0.09 0.54 0.13 -0.55 8.37 8.40 1of9A10 LEU 18 HA -0.13 0.02 0.33 -0.75 4.35 3.82 1of9A10 LEU 18 HB2 -0.25 0.18 -0.04 -0.04 1.64 1.49 1of9A10 LEU 18 HB3 -0.13 -0.19 0.24 -0.04 1.64 1.52 1of9A10 LEU 18 HG -0.14 0.01 -0.19 -0.04 1.64 1.28 1of9A10 LEU 18 HD13 -0.61 0.02 -0.06 -0.04 0.93 0.24 1of9A10 LEU 18 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 1of9A10 LEU 19 H -0.06 0.05 0.00 -0.55 8.37 7.82 1of9A10 LEU 19 HA -0.03 0.26 0.74 -0.75 4.35 4.56 1of9A10 LEU 19 HB2 -0.02 -0.09 -0.04 -0.04 1.64 1.45 1of9A10 LEU 19 HB3 -0.02 -0.09 0.02 -0.04 1.64 1.51 1of9A10 LEU 19 HG -0.05 0.13 -0.25 -0.04 1.64 1.44 1of9A10 LEU 19 HD13 -0.03 0.03 0.04 -0.04 0.93 0.93 1of9A10 LEU 19 HD23 -0.01 -0.11 -0.02 -0.04 0.89 0.72 1of9A10 THR 20 H -0.03 0.08 -0.11 -0.55 8.28 7.67 1of9A10 THR 20 HA -0.01 0.02 0.26 -0.75 4.39 3.90 1of9A10 THR 20 HB -0.02 0.15 -0.14 -0.04 4.32 4.26 1of9A10 THR 20 HG23 -0.02 0.00 -0.31 -0.04 1.22 0.85 1of9A10 THR 21 H -0.01 -0.16 -0.32 -0.55 8.28 7.24 1of9A10 THR 21 HA -0.01 -0.16 0.29 -0.75 4.39 3.76 1of9A10 THR 21 HB -0.01 0.19 0.42 -0.04 4.32 4.88 1of9A10 THR 21 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1of9A10 LYS 22 H -0.00 0.01 -0.11 -0.55 8.42 7.77 1of9A10 LYS 22 HA -0.00 0.13 0.39 -0.75 4.32 4.09 1of9A10 LYS 22 HB2 -0.01 0.16 -0.51 -0.04 1.87 1.48 1of9A10 LYS 22 HB3 -0.01 -0.17 0.03 -0.04 1.79 1.60 1of9A10 LYS 22 HG2 -0.00 -0.10 0.09 -0.04 1.46 1.41 1of9A10 LYS 22 HG3 -0.01 0.22 0.26 -0.04 1.46 1.89 1of9A10 LYS 22 HD2 -0.01 0.22 0.05 -0.04 1.69 1.92 1of9A10 LYS 22 HD3 -0.01 -0.14 0.03 -0.04 1.68 1.52 1of9A10 LYS 22 HE2 -0.00 -0.07 0.03 -0.04 2.99 2.90 1of9A10 LYS 22 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.96 1of9A10 GLY 23 H -0.00 -0.09 0.14 -0.55 8.43 7.92 1of9A10 GLY 23 HA2 -0.00 0.34 0.91 -0.51 4.01 4.75 1of9A10 GLY 23 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 1of9A10 ALA 24 H -0.00 0.06 0.18 -0.55 8.40 8.09 1of9A10 ALA 24 HA 0.00 0.02 0.36 -0.75 4.34 3.96 1of9A10 ALA 24 HB3 0.00 0.15 0.10 -0.04 1.41 1.62 1of9A10 ASP 25 H 0.01 0.04 -0.51 -0.55 8.40 7.39 1of9A10 ASP 25 HA 0.01 0.19 0.54 -0.75 4.63 4.62 1of9A10 ASP 25 HB2 0.01 -0.02 0.02 -0.04 2.71 2.67 1of9A10 ASP 25 HB3 0.01 0.06 -0.01 -0.04 2.70 2.73 1of9A10 LYS 26 H 0.01 0.04 -0.03 -0.55 8.42 7.89 1of9A10 LYS 26 HA 0.04 0.16 0.41 -0.75 4.32 4.17 1of9A10 LYS 26 HB2 0.02 0.12 0.05 -0.04 1.87 2.02 1of9A10 LYS 26 HB3 0.01 -0.07 0.07 -0.04 1.79 1.75 1of9A10 LYS 26 HG2 -0.01 0.14 -0.12 -0.04 1.46 1.43 1of9A10 LYS 26 HG3 -0.01 -0.05 -0.46 -0.04 1.46 0.89 1of9A10 LYS 26 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1of9A10 LYS 26 HD3 0.07 -0.06 0.10 -0.04 1.68 1.74 1of9A10 LYS 26 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1of9A10 LYS 26 HE3 0.01 0.08 -0.04 -0.04 2.99 2.99 1of9A10 VAL 27 H 0.02 0.05 -0.88 -0.55 8.24 6.88 1of9A10 VAL 27 HA 0.04 0.14 0.45 -0.75 4.13 4.01 1of9A10 VAL 27 HB 0.01 -0.11 0.03 -0.04 2.12 2.02 1of9A10 VAL 27 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 1of9A10 VAL 27 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 1of9A10 LYS 28 H 0.05 0.32 -0.06 -0.55 8.42 8.17 1of9A10 LYS 28 HA 0.07 0.04 0.47 -0.75 4.32 4.14 1of9A10 LYS 28 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1of9A10 LYS 28 HB3 0.03 -0.02 0.11 -0.04 1.79 1.88 1of9A10 LYS 28 HG2 0.02 -0.00 0.10 -0.04 1.46 1.54 1of9A10 LYS 28 HG3 0.03 0.21 0.01 -0.04 1.46 1.66 1of9A10 LYS 28 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 1of9A10 LYS 28 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 1of9A10 LYS 28 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1of9A10 LYS 28 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 1of9A10 ASP 29 H 0.07 0.13 -0.66 -0.55 8.40 7.39 1of9A10 ASP 29 HA 0.04 0.12 0.50 -0.75 4.63 4.53 1of9A10 ASP 29 HB2 0.04 0.10 0.11 -0.04 2.71 2.92 1of9A10 ASP 29 HB3 0.07 0.09 -0.03 -0.04 2.70 2.78 1of9A10 TYR 30 H 0.20 0.34 -0.24 -0.55 8.29 8.03 1of9A10 TYR 30 HA 0.01 0.12 0.67 -0.75 4.56 4.60 1of9A10 TYR 30 HB2 0.01 0.01 0.08 -0.04 3.06 3.11 1of9A10 TYR 30 HB3 0.01 0.15 0.26 -0.04 2.98 3.36 1of9A10 TYR 30 HD2 0.01 0.04 -0.11 -0.04 7.15 7.05 1of9A10 TYR 30 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1of9A10 ILE 31 H 0.18 0.57 -0.00 -0.55 8.25 8.45 1of9A10 ILE 31 HA -0.05 0.07 0.45 -0.75 4.18 3.89 1of9A10 ILE 31 HB 0.10 0.01 0.15 -0.04 1.89 2.11 1of9A10 ILE 31 HG12 0.14 -0.04 -0.01 -0.04 1.49 1.54 1of9A10 ILE 31 HG13 0.37 -0.01 -0.00 -0.04 1.21 1.53 1of9A10 ILE 31 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1of9A10 ILE 31 HD13 0.12 0.01 -0.24 -0.04 0.88 0.72 1of9A10 SER 32 H 0.00 0.26 -0.51 -0.55 8.46 7.67 1of9A10 SER 32 HA -0.02 0.05 0.42 -0.75 4.49 4.19 1of9A10 SER 32 HB2 0.00 0.19 0.13 -0.04 3.95 4.24 1of9A10 SER 32 HB3 -0.01 0.03 -0.08 -0.04 3.93 3.82 1of9A10 SER 33 H -0.06 0.29 -0.20 -0.55 8.46 7.95 1of9A10 SER 33 HA -0.05 0.06 0.36 -0.75 4.49 4.11 1of9A10 SER 33 HB2 -0.03 0.06 0.16 -0.04 3.95 4.09 1of9A10 SER 33 HB3 -0.11 0.05 0.10 -0.04 3.93 3.92 1of9A10 LEU 34 H -0.25 0.30 -0.57 -0.55 8.37 7.31 1of9A10 LEU 34 HA -0.18 0.10 0.52 -0.75 4.35 4.03 1of9A10 LEU 34 HB2 -0.51 0.11 0.18 -0.04 1.64 1.37 1of9A10 LEU 34 HB3 -0.24 -0.04 -0.04 -0.04 1.64 1.28 1of9A10 LEU 34 HG -1.16 -0.06 -0.01 -0.04 1.64 0.38 1of9A10 LEU 34 HD13 -0.12 -0.00 0.00 -0.04 0.93 0.77 1of9A10 LEU 34 HD23 -0.57 0.06 -0.07 -0.04 0.89 0.26 1of9A10 CYS 35 H -0.10 0.64 -0.10 -0.55 8.50 8.40 1of9A10 CYS 35 HA -0.03 -0.00 0.38 -0.75 4.58 4.17 1of9A10 CYS 35 HB2 -0.02 0.24 0.19 -0.04 2.97 3.34 1of9A10 CYS 35 HB3 -0.02 -0.01 0.06 -0.04 2.97 2.96 1of9A10 ASN 36 H -0.06 0.13 -1.12 -0.55 8.53 6.93 1of9A10 ASN 36 HA -0.02 -0.07 0.38 -0.75 4.76 4.30 1of9A10 ASN 36 HB2 -0.03 0.05 0.06 -0.04 2.88 2.91 1of9A10 ASN 36 HB3 -0.04 0.31 0.15 -0.04 2.79 3.17 1of9A10 ASN 36 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.96 1of9A10 ASN 36 HD22 -0.02 0.07 0.10 -0.04 7.74 7.84 1of9A10 LYS 37 H -0.01 0.61 -0.29 -0.55 8.42 8.17 1of9A10 LYS 37 HA -0.01 0.03 0.26 -0.75 4.32 3.84 1of9A10 LYS 37 HB2 -0.03 0.19 -0.53 -0.04 1.87 1.46 1of9A10 LYS 37 HB3 -0.02 -0.07 0.05 -0.04 1.79 1.71 1of9A10 LYS 37 HG2 -0.01 -0.00 0.14 -0.04 1.46 1.55 1of9A10 LYS 37 HG3 -0.02 0.00 0.07 -0.04 1.46 1.48 1of9A10 LYS 37 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1of9A10 LYS 37 HD3 -0.01 -0.05 0.12 -0.04 1.68 1.70 1of9A10 LYS 37 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1of9A10 LYS 37 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1of9A10 ALA 38 H -0.00 0.15 0.11 -0.55 8.40 8.11 1of9A10 ALA 38 HA 0.02 0.15 0.81 -0.75 4.34 4.56 1of9A10 ALA 38 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 1of9A10 SER 39 H 0.01 0.15 0.15 -0.55 8.46 8.23 1of9A10 SER 39 HA 0.01 0.02 0.37 -0.75 4.49 4.14 1of9A10 SER 39 HB2 0.01 -0.05 -0.08 -0.04 3.95 3.79 1of9A10 SER 39 HB3 0.01 0.12 0.10 -0.04 3.93 4.12 1of9A10 GLY 40 H 0.04 -0.25 -0.44 -0.55 8.43 7.22 1of9A10 GLY 40 HA2 0.04 0.24 0.62 -0.51 4.01 4.40 1of9A10 GLY 40 HA3 0.06 0.10 0.37 -0.51 4.01 4.02 1of9A10 PHE 41 H 0.19 0.26 0.16 -0.55 8.34 8.40 1of9A10 PHE 41 HA -0.00 0.17 0.49 -0.75 4.62 4.52 1of9A10 PHE 41 HB2 -0.01 0.05 0.15 -0.04 3.15 3.31 1of9A10 PHE 41 HB3 -0.01 -0.03 0.12 -0.04 3.06 3.10 1of9A10 PHE 41 HD2 -0.01 -0.03 -0.28 -0.04 7.28 6.91 1of9A10 PHE 41 HE2 -0.03 0.06 0.01 -0.04 7.38 7.37 1of9A10 PHE 41 HZ -0.02 0.05 0.02 -0.04 7.32 7.33 1of9A10 ILE 42 H 0.17 0.08 -0.16 -0.55 8.25 7.79 1of9A10 ILE 42 HA 0.17 0.26 0.65 -0.75 4.18 4.50 1of9A10 ILE 42 HB 0.05 -0.00 -0.04 -0.04 1.89 1.86 1of9A10 ILE 42 HG12 0.03 0.06 -0.02 -0.04 1.49 1.53 1of9A10 ILE 42 HG13 0.15 -0.07 0.00 -0.04 1.21 1.25 1of9A10 ILE 42 HG23 0.06 0.02 -0.02 -0.04 0.93 0.96 1of9A10 ILE 42 HD13 0.05 -0.01 0.05 -0.04 0.88 0.93 1of9A10 ALA 43 H 0.05 0.13 -0.60 -0.55 8.40 7.44 1of9A10 ALA 43 HA 0.02 -0.07 0.40 -0.75 4.34 3.93 1of9A10 ALA 43 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1of9A10 THR 44 H -0.02 0.27 -0.21 -0.55 8.28 7.77 1of9A10 THR 44 HA 0.01 0.03 0.43 -0.75 4.39 4.11 1of9A10 THR 44 HB -0.02 -0.01 0.08 -0.04 4.32 4.32 1of9A10 THR 44 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.14 1of9A10 LEU 45 H 0.02 0.03 -0.55 -0.55 8.37 7.32 1of9A10 LEU 45 HA 0.01 0.19 0.47 -0.75 4.35 4.27 1of9A10 LEU 45 HB2 0.06 -0.07 0.27 -0.04 1.64 1.86 1of9A10 LEU 45 HB3 0.03 -0.11 0.05 -0.04 1.64 1.56 1of9A10 LEU 45 HG 0.12 0.04 0.14 -0.04 1.64 1.90 1of9A10 LEU 45 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1of9A10 LEU 45 HD23 -0.05 0.02 0.02 -0.04 0.89 0.84 1of9A10 CYS 46 H 0.03 0.71 -0.02 -0.55 8.50 8.67 1of9A10 CYS 46 HA 0.03 0.01 0.49 -0.75 4.58 4.35 1of9A10 CYS 46 HB2 0.02 -0.05 0.10 -0.04 2.97 3.00 1of9A10 CYS 46 HB3 0.02 0.05 0.19 -0.04 2.97 3.19 1of9A10 THR 47 H 0.02 0.56 0.10 -0.55 8.28 8.41 1of9A10 THR 47 HA 0.03 -0.03 0.38 -0.75 4.39 4.01 1of9A10 THR 47 HB 0.02 0.09 0.09 -0.04 4.32 4.48 1of9A10 THR 47 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 1of9A10 LYS 48 H 0.04 0.16 -1.14 -0.55 8.42 6.92 1of9A10 LYS 48 HA 0.06 0.05 0.47 -0.75 4.32 4.14 1of9A10 LYS 48 HB2 0.03 0.08 0.24 -0.04 1.87 2.18 1of9A10 LYS 48 HB3 0.03 -0.11 0.00 -0.04 1.79 1.67 1of9A10 LYS 48 HG2 0.05 -0.01 0.06 -0.04 1.46 1.53 1of9A10 LYS 48 HG3 0.08 0.21 0.06 -0.04 1.46 1.77 1of9A10 LYS 48 HD2 0.06 0.29 0.14 -0.04 1.69 2.13 1of9A10 LYS 48 HD3 0.06 -0.19 0.11 -0.04 1.68 1.62 1of9A10 LYS 48 HE2 0.05 -0.02 0.02 -0.04 2.99 2.99 1of9A10 LYS 48 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 1of9A10 VAL 49 H 0.05 0.47 0.05 -0.55 8.24 8.27 1of9A10 VAL 49 HA 0.16 0.00 0.37 -0.75 4.13 3.91 1of9A10 VAL 49 HB 0.06 0.19 0.21 -0.04 2.12 2.55 1of9A10 VAL 49 HG13 0.10 -0.03 -0.15 -0.04 0.97 0.84 1of9A10 VAL 49 HG23 0.05 0.02 0.05 -0.04 0.95 1.03 1of9A10 LEU 50 H 0.06 0.41 -0.27 -0.55 8.37 8.02 1of9A10 LEU 50 HA 0.05 -0.12 0.42 -0.75 4.35 3.94 1of9A10 LEU 50 HB2 0.03 0.14 0.03 -0.04 1.64 1.80 1of9A10 LEU 50 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 1of9A10 LEU 50 HG 0.04 0.21 -0.01 -0.04 1.64 1.83 1of9A10 LEU 50 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1of9A10 LEU 50 HD23 0.04 -0.07 -0.06 -0.04 0.89 0.76 1of9A10 ASP 51 H 0.07 0.65 -0.12 -0.55 8.40 8.45 1of9A10 ASP 51 HA 0.04 -0.05 0.35 -0.75 4.63 4.23 1of9A10 ASP 51 HB2 0.05 0.12 0.21 -0.04 2.71 3.05 1of9A10 ASP 51 HB3 0.09 0.11 0.14 -0.04 2.70 3.00 1of9A10 PHE 52 H 0.21 0.43 -0.40 -0.55 8.34 8.02 1of9A10 PHE 52 HA 0.01 0.05 0.56 -0.75 4.62 4.49 1of9A10 PHE 52 HB2 0.02 0.04 0.04 -0.04 3.15 3.21 1of9A10 PHE 52 HB3 0.02 -0.00 0.18 -0.04 3.06 3.21 1of9A10 PHE 52 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 1of9A10 PHE 52 HE2 0.01 -0.04 -0.18 -0.04 7.38 7.13 1of9A10 PHE 52 HZ 0.01 0.01 -0.14 -0.04 7.32 7.15 1of9A10 GLY 53 H 0.13 1.06 0.15 -0.55 8.43 9.22 1of9A10 GLY 53 HA2 -0.04 0.05 0.42 -0.51 4.01 3.93 1of9A10 GLY 53 HA3 -0.22 0.16 0.91 -0.51 4.01 4.36 1of9A10 ILE 54 H 0.02 0.25 0.14 -0.55 8.25 8.12 1of9A10 ILE 54 HA 0.09 0.06 0.37 -0.75 4.18 3.94 1of9A10 ILE 54 HB 0.03 0.02 0.05 -0.04 1.89 1.95 1of9A10 ILE 54 HG12 0.05 0.03 0.01 -0.04 1.49 1.53 1of9A10 ILE 54 HG13 0.05 0.03 0.01 -0.04 1.21 1.26 1of9A10 ILE 54 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.89 1of9A10 ILE 54 HD13 0.02 0.01 0.08 -0.04 0.88 0.95 1of9A10 ASP 55 H -0.02 0.11 -0.30 -0.55 8.40 7.63 1of9A10 ASP 55 HA -0.00 0.06 0.40 -0.75 4.63 4.33 1of9A10 ASP 55 HB2 -0.05 -0.00 0.06 -0.04 2.71 2.67 1of9A10 ASP 55 HB3 -0.04 0.07 -0.08 -0.04 2.70 2.61 1of9A10 LYS 56 H -0.16 0.22 -0.27 -0.55 8.42 7.66 1of9A10 LYS 56 HA -0.13 0.04 0.43 -0.75 4.32 3.90 1of9A10 LYS 56 HB2 -1.30 0.09 -0.01 -0.04 1.87 0.62 1of9A10 LYS 56 HB3 -0.89 -0.02 -0.01 -0.04 1.79 0.83 1of9A10 LYS 56 HG2 -0.28 -0.24 0.08 -0.04 1.46 0.98 1of9A10 LYS 56 HG3 -0.59 0.47 0.14 -0.04 1.46 1.44 1of9A10 LYS 56 HD2 -0.32 0.11 0.06 -0.04 1.69 1.49 1of9A10 LYS 56 HD3 -0.28 -0.06 0.02 -0.04 1.68 1.32 1of9A10 LYS 56 HE2 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1of9A10 LYS 56 HE3 -0.14 -0.09 -0.01 -0.04 2.99 2.71 1of9A10 LEU 57 H 0.19 0.52 -0.07 -0.55 8.37 8.46 1of9A10 LEU 57 HA 0.36 0.01 0.34 -0.75 4.35 4.31 1of9A10 LEU 57 HB2 0.18 0.11 0.12 -0.04 1.64 2.00 1of9A10 LEU 57 HB3 0.12 -0.03 -0.04 -0.04 1.64 1.66 1of9A10 LEU 57 HG 0.23 0.02 -0.00 -0.04 1.64 1.85 1of9A10 LEU 57 HD13 0.28 0.02 -0.07 -0.04 0.93 1.12 1of9A10 LEU 57 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.80 1of9A10 ILE 58 H 0.07 0.35 -0.50 -0.55 8.25 7.62 1of9A10 ILE 58 HA 0.04 0.01 0.47 -0.75 4.18 3.94 1of9A10 ILE 58 HB 0.02 0.17 0.15 -0.04 1.89 2.19 1of9A10 ILE 58 HG12 0.04 0.17 0.06 -0.04 1.49 1.73 1of9A10 ILE 58 HG13 0.02 -0.10 0.04 -0.04 1.21 1.13 1of9A10 ILE 58 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1of9A10 ILE 58 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.82 1of9A10 GLN 59 H 0.03 0.41 -0.10 -0.55 8.47 8.27 1of9A10 GLN 59 HA 0.02 -0.00 0.42 -0.75 4.36 4.03 1of9A10 GLN 59 HB2 -0.01 0.05 0.30 -0.04 2.15 2.46 1of9A10 GLN 59 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1of9A10 GLN 59 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 1of9A10 GLN 59 HG3 -0.01 0.01 0.02 -0.04 2.39 2.36 1of9A10 GLN 59 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1of9A10 GLN 59 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1of9A10 LEU 60 H 0.10 0.53 -0.23 -0.55 8.37 8.23 1of9A10 LEU 60 HA 0.06 0.04 0.42 -0.75 4.35 4.13 1of9A10 LEU 60 HB2 0.09 0.10 0.16 -0.04 1.64 1.96 1of9A10 LEU 60 HB3 0.07 -0.06 0.00 -0.04 1.64 1.61 1of9A10 LEU 60 HG 0.32 0.08 -0.16 -0.04 1.64 1.84 1of9A10 LEU 60 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 1of9A10 LEU 60 HD23 0.17 -0.03 -0.12 -0.04 0.89 0.88 1of9A10 ILE 61 H 0.05 0.46 0.01 -0.55 8.25 8.23 1of9A10 ILE 61 HA 0.02 -0.13 0.39 -0.75 4.18 3.71 1of9A10 ILE 61 HB 0.03 0.08 0.17 -0.04 1.89 2.14 1of9A10 ILE 61 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 1of9A10 ILE 61 HG13 0.02 0.21 0.06 -0.04 1.21 1.46 1of9A10 ILE 61 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1of9A10 ILE 61 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 1of9A10 GLU 62 H 0.02 0.45 -0.48 -0.55 8.60 8.05 1of9A10 GLU 62 HA 0.01 -0.03 0.30 -0.75 4.29 3.81 1of9A10 GLU 62 HB2 0.02 0.19 0.14 -0.04 2.09 2.39 1of9A10 GLU 62 HB3 0.01 -0.05 -0.03 -0.04 1.99 1.88 1of9A10 GLU 62 HG2 0.01 -0.06 0.00 -0.04 2.34 2.25 1of9A10 GLU 62 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.21 1of9A10 ASP 63 H 0.02 0.40 -0.30 -0.55 8.40 7.97 1of9A10 ASP 63 HA 0.01 0.01 0.53 -0.75 4.63 4.43 1of9A10 ASP 63 HB2 0.02 0.07 0.18 -0.04 2.71 2.94 1of9A10 ASP 63 HB3 0.02 -0.10 0.09 -0.04 2.70 2.67 1of9A10 LYS 64 H 0.02 0.36 0.00 -0.55 8.42 8.25 1of9A10 LYS 64 HA 0.01 0.06 0.25 -0.75 4.32 3.89 1of9A10 LYS 64 HB2 0.01 0.21 0.46 -0.04 1.87 2.51 1of9A10 LYS 64 HB3 0.01 -0.06 -0.26 -0.04 1.79 1.43 1of9A10 LYS 64 HG2 0.01 -0.06 0.11 -0.04 1.46 1.47 1of9A10 LYS 64 HG3 0.01 -0.10 -0.04 -0.04 1.46 1.29 1of9A10 LYS 64 HD2 0.01 0.08 0.06 -0.04 1.69 1.80 1of9A10 LYS 64 HD3 0.00 -0.06 0.03 -0.04 1.68 1.61 1of9A10 LYS 64 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1of9A10 LYS 64 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1of9A10 VAL 65 H 0.02 0.28 -0.04 -0.55 8.24 7.95 1of9A10 VAL 65 HA 0.01 0.11 0.86 -0.75 4.13 4.36 1of9A10 VAL 65 HB 0.03 -0.06 -0.10 -0.04 2.12 1.95 1of9A10 VAL 65 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 1of9A10 VAL 65 HG23 0.03 0.05 -0.24 -0.04 0.95 0.75 1of9A10 ASP 66 H 0.00 0.17 0.04 -0.55 8.40 8.07 1of9A10 ASP 66 HA 0.00 0.18 0.30 -0.75 4.63 4.35 1of9A10 ASP 66 HB2 -0.00 -0.38 0.07 -0.04 2.71 2.35 1of9A10 ASP 66 HB3 -0.00 0.01 0.21 -0.04 2.70 2.87 1of9A10 ALA 67 H 0.00 0.19 0.20 -0.55 8.40 8.24 1of9A10 ALA 67 HA 0.00 0.19 0.59 -0.75 4.34 4.37 1of9A10 ALA 67 HB3 0.00 0.00 0.21 -0.04 1.41 1.58 1of9A10 ASN 68 H -0.00 0.11 0.05 -0.55 8.53 8.14 1of9A10 ASN 68 HA -0.01 0.11 0.51 -0.75 4.76 4.61 1of9A10 ASN 68 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.93 1of9A10 ASN 68 HB3 -0.01 0.12 -0.10 -0.04 2.79 2.76 1of9A10 ASN 68 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.02 1of9A10 ASN 68 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1of9A10 ALA 69 H -0.01 -0.02 -0.27 -0.55 8.40 7.56 1of9A10 ALA 69 HA -0.01 0.16 0.34 -0.75 4.34 4.07 1of9A10 ALA 69 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1of9A10 ILE 70 H -0.02 0.19 -0.70 -0.55 8.25 7.17 1of9A10 ILE 70 HA -0.07 0.13 0.56 -0.75 4.18 4.05 1of9A10 ILE 70 HB -0.01 0.36 0.12 -0.04 1.89 2.33 1of9A10 ILE 70 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.39 1of9A10 ILE 70 HG13 0.03 0.11 0.03 -0.04 1.21 1.34 1of9A10 ILE 70 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1of9A10 ILE 70 HD13 0.04 -0.02 0.06 -0.04 0.88 0.92 1of9A10 CYS 71 H -0.03 0.63 -0.01 -0.55 8.50 8.54 1of9A10 CYS 71 HA -0.05 0.03 0.37 -0.75 4.58 4.17 1of9A10 CYS 71 HB2 -0.02 0.31 0.28 -0.04 2.97 3.51 1of9A10 CYS 71 HB3 -0.03 0.04 0.09 -0.04 2.97 3.03 1of9A10 ALA 72 H -0.04 0.32 -0.74 -0.55 8.40 7.40 1of9A10 ALA 72 HA -0.01 0.05 0.45 -0.75 4.34 4.07 1of9A10 ALA 72 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1of9A10 LYS 73 H -0.08 0.24 -0.27 -0.55 8.42 7.75 1of9A10 LYS 73 HA -0.07 0.05 0.38 -0.75 4.32 3.92 1of9A10 LYS 73 HB2 -0.15 0.07 0.25 -0.04 1.87 2.00 1of9A10 LYS 73 HB3 -0.39 -0.08 0.19 -0.04 1.79 1.47 1of9A10 LYS 73 HG2 -0.11 0.02 -0.00 -0.04 1.46 1.34 1of9A10 LYS 73 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 1of9A10 LYS 73 HD2 -0.97 -0.05 -0.03 -0.04 1.69 0.60 1of9A10 LYS 73 HD3 -0.26 0.03 -0.09 -0.04 1.68 1.31 1of9A10 LYS 73 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1of9A10 LYS 73 HE3 0.39 -0.04 -0.05 -0.04 2.99 3.25 1of9A10 ILE 74 H -0.25 0.24 -0.06 -0.55 8.25 7.63 1of9A10 ILE 74 HA -0.09 0.06 0.28 -0.75 4.18 3.68 1of9A10 ILE 74 HB -0.03 0.01 -0.11 -0.04 1.89 1.71 1of9A10 ILE 74 HG12 -0.12 0.07 -0.06 -0.04 1.49 1.34 1of9A10 ILE 74 HG13 -0.07 -0.09 -0.09 -0.04 1.21 0.93 1of9A10 ILE 74 HG23 -0.19 -0.01 -0.15 -0.04 0.93 0.54 1of9A10 ILE 74 HD13 -0.34 -0.05 -0.07 -0.04 0.88 0.38 1of9A10 HIS 75 H -0.01 -0.06 -1.67 -0.55 8.41 6.13 1of9A10 HIS 75 HA -0.02 0.05 0.30 -0.75 4.63 4.21 1of9A10 HIS 75 HB2 -0.02 0.03 0.03 -0.04 3.26 3.26 1of9A10 HIS 75 HB3 -0.03 0.13 -0.21 -0.04 3.20 3.05 1of9A10 HIS 75 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.90 1of9A10 HIS 75 HE1 -0.04 -0.08 0.04 -0.04 7.75 7.63 1of9A10 ALA 76 H -0.09 0.67 0.13 -0.55 8.40 8.57 1of9A10 ALA 76 HA -0.13 0.15 0.79 -0.75 4.34 4.39 1of9A10 ALA 76 HB3 -0.04 -0.08 0.12 -0.04 1.41 1.37 1of9A10 CYS 77 H -0.05 -0.03 0.05 -0.55 8.50 7.92 1of9A10 CYS 77 HA -0.03 0.23 0.25 -0.75 4.58 4.28 1of9A10 CYS 77 HB2 -0.03 -0.05 0.08 -0.04 2.97 2.92 1of9A10 CYS 77 HB3 -0.03 0.23 0.22 -0.04 2.97 3.35