============================================================================= 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 20.343 -12.757 1.839 -99.200 -91.000 PHE 41 1.000 -0.695 -9.531 -1.557 -99.200 -91.000 PHE 52 1.000 12.482 -17.172 -12.345 -99.200 -91.000 HIS 75 0.900 2.126 -10.927 -8.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1of9A1 GLY 1 HA2 0.01 0.05 0.08 -0.51 4.01 3.64 1of9A1 GLY 1 HA3 0.04 -0.32 0.17 -0.51 4.01 3.40 1of9A1 GLU 2 H -0.01 -0.11 0.12 -0.55 8.60 8.05 1of9A1 GLU 2 HA -0.03 -0.15 0.36 -0.75 4.29 3.71 1of9A1 GLU 2 HB2 -0.03 0.32 -0.09 -0.04 2.09 2.24 1of9A1 GLU 2 HB3 -0.03 -0.00 0.22 -0.04 1.99 2.13 1of9A1 GLU 2 HG2 -0.01 0.02 0.01 -0.04 2.34 2.31 1of9A1 GLU 2 HG3 -0.01 -0.14 0.05 -0.04 2.34 2.20 1of9A1 ILE 3 H -0.08 0.02 -0.10 -0.55 8.25 7.54 1of9A1 ILE 3 HA -0.15 0.25 0.59 -0.75 4.18 4.11 1of9A1 ILE 3 HB -0.13 -0.08 0.04 -0.04 1.89 1.69 1of9A1 ILE 3 HG12 -0.68 0.07 -0.11 -0.04 1.49 0.72 1of9A1 ILE 3 HG13 -0.22 0.04 -0.38 -0.04 1.21 0.60 1of9A1 ILE 3 HG23 -0.35 0.01 -0.06 -0.04 0.93 0.50 1of9A1 ILE 3 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.71 1of9A1 LEU 4 H -0.06 0.13 0.02 -0.55 8.37 7.91 1of9A1 LEU 4 HA -0.04 0.19 0.56 -0.75 4.35 4.32 1of9A1 LEU 4 HB2 -0.04 -0.02 -0.12 -0.04 1.64 1.42 1of9A1 LEU 4 HB3 -0.03 -0.03 0.19 -0.04 1.64 1.73 1of9A1 LEU 4 HG -0.03 0.07 0.01 -0.04 1.64 1.66 1of9A1 LEU 4 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1of9A1 LEU 4 HD23 -0.04 0.17 0.04 -0.04 0.89 1.02 1of9A1 CYS 5 H -0.03 0.18 -0.04 -0.55 8.50 8.06 1of9A1 CYS 5 HA -0.02 0.12 0.53 -0.75 4.58 4.45 1of9A1 CYS 5 HB2 -0.01 0.04 0.09 -0.04 2.97 3.04 1of9A1 CYS 5 HB3 -0.01 -0.01 0.03 -0.04 2.97 2.93 1of9A1 ASN 6 H -0.01 0.17 -0.06 -0.55 8.53 8.08 1of9A1 ASN 6 HA -0.00 0.05 0.19 -0.75 4.76 4.25 1of9A1 ASN 6 HB2 -0.01 -0.01 0.02 -0.04 2.88 2.84 1of9A1 ASN 6 HB3 -0.00 0.11 -0.18 -0.04 2.79 2.67 1of9A1 ASN 6 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 1of9A1 ASN 6 HD22 0.00 0.03 -0.05 -0.04 7.74 7.68 1of9A1 LEU 7 H -0.01 -0.01 -1.13 -0.55 8.37 6.67 1of9A1 LEU 7 HA 0.01 0.11 0.44 -0.75 4.35 4.15 1of9A1 LEU 7 HB2 -0.01 -0.03 -0.00 -0.04 1.64 1.55 1of9A1 LEU 7 HB3 -0.01 0.25 0.12 -0.04 1.64 1.95 1of9A1 LEU 7 HG -0.01 -0.04 -0.04 -0.04 1.64 1.51 1of9A1 LEU 7 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 1of9A1 LEU 7 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.63 1of9A1 CYS 8 H -0.01 0.32 0.16 -0.55 8.50 8.43 1of9A1 CYS 8 HA 0.02 0.07 0.49 -0.75 4.58 4.40 1of9A1 CYS 8 HB2 -0.01 0.06 0.13 -0.04 2.97 3.11 1of9A1 CYS 8 HB3 -0.01 0.02 0.31 -0.04 2.97 3.24 1of9A1 THR 9 H 0.00 0.18 0.09 -0.55 8.28 8.01 1of9A1 THR 9 HA 0.01 0.03 0.30 -0.75 4.39 3.98 1of9A1 THR 9 HB 0.00 -0.10 -0.15 -0.04 4.32 4.03 1of9A1 THR 9 HG23 -0.01 0.05 0.00 -0.04 1.22 1.22 1of9A1 GLY 10 H 0.02 0.12 -1.43 -0.55 8.43 6.59 1of9A1 GLY 10 HA2 0.02 -0.04 0.47 -0.51 4.01 3.96 1of9A1 GLY 10 HA3 0.03 0.35 0.30 -0.51 4.01 4.18 1of9A1 LEU 11 H 0.06 0.67 0.21 -0.55 8.37 8.77 1of9A1 LEU 11 HA 0.15 0.05 0.61 -0.75 4.35 4.41 1of9A1 LEU 11 HB2 0.42 -0.06 0.09 -0.04 1.64 2.05 1of9A1 LEU 11 HB3 0.11 0.28 0.25 -0.04 1.64 2.24 1of9A1 LEU 11 HG 0.09 0.01 0.11 -0.04 1.64 1.80 1of9A1 LEU 11 HD13 0.24 -0.02 -0.69 -0.04 0.93 0.42 1of9A1 LEU 11 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1of9A1 ILE 12 H 0.05 0.73 -0.02 -0.55 8.25 8.46 1of9A1 ILE 12 HA 0.05 0.02 0.34 -0.75 4.18 3.84 1of9A1 ILE 12 HB 0.02 0.00 0.07 -0.04 1.89 1.95 1of9A1 ILE 12 HG12 0.03 0.10 -0.39 -0.04 1.49 1.20 1of9A1 ILE 12 HG13 0.02 0.04 -0.10 -0.04 1.21 1.13 1of9A1 ILE 12 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1of9A1 ILE 12 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.81 1of9A1 ASN 13 H 0.02 0.43 -0.28 -0.55 8.53 8.16 1of9A1 ASN 13 HA 0.01 0.01 0.32 -0.75 4.76 4.35 1of9A1 ASN 13 HB2 0.01 0.20 0.09 -0.04 2.88 3.14 1of9A1 ASN 13 HB3 0.00 0.01 -0.05 -0.04 2.79 2.71 1of9A1 ASN 13 HD21 0.00 -0.06 0.03 -0.04 7.03 6.96 1of9A1 ASN 13 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 1of9A1 THR 14 H 0.01 0.26 -0.66 -0.55 8.28 7.35 1of9A1 THR 14 HA -0.05 0.04 0.47 -0.75 4.39 4.10 1of9A1 THR 14 HB -0.00 0.14 0.28 -0.04 4.32 4.69 1of9A1 THR 14 HG23 -0.32 -0.03 -0.11 -0.04 1.22 0.72 1of9A1 LEU 15 H -0.01 0.56 -0.15 -0.55 8.37 8.22 1of9A1 LEU 15 HA -0.07 -0.11 0.50 -0.75 4.35 3.92 1of9A1 LEU 15 HB2 0.02 0.18 0.10 -0.04 1.64 1.89 1of9A1 LEU 15 HB3 0.01 -0.14 0.11 -0.04 1.64 1.58 1of9A1 LEU 15 HG 0.05 0.24 0.02 -0.04 1.64 1.91 1of9A1 LEU 15 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 1of9A1 LEU 15 HD23 0.03 -0.06 -0.07 -0.04 0.89 0.75 1of9A1 GLU 16 H -0.01 0.37 -0.51 -0.55 8.60 7.89 1of9A1 GLU 16 HA -0.01 0.06 0.44 -0.75 4.29 4.03 1of9A1 GLU 16 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1of9A1 GLU 16 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.90 1of9A1 GLU 16 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1of9A1 GLU 16 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.21 1of9A1 ASN 17 H -0.04 0.23 -0.39 -0.55 8.53 7.78 1of9A1 ASN 17 HA -0.02 0.21 0.75 -0.75 4.76 4.94 1of9A1 ASN 17 HB2 -0.02 -0.03 -0.05 -0.04 2.88 2.74 1of9A1 ASN 17 HB3 -0.04 0.02 -0.01 -0.04 2.79 2.72 1of9A1 ASN 17 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.95 1of9A1 ASN 17 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.71 1of9A1 LEU 18 H -0.06 0.09 -0.14 -0.55 8.37 7.71 1of9A1 LEU 18 HA -0.11 0.04 0.38 -0.75 4.35 3.90 1of9A1 LEU 18 HB2 -0.15 0.19 0.05 -0.04 1.64 1.69 1of9A1 LEU 18 HB3 -0.07 -0.23 0.24 -0.04 1.64 1.53 1of9A1 LEU 18 HG -0.12 -0.02 -0.14 -0.04 1.64 1.31 1of9A1 LEU 18 HD13 -0.45 0.02 -0.07 -0.04 0.93 0.38 1of9A1 LEU 18 HD23 -0.08 -0.04 -0.11 -0.04 0.89 0.62 1of9A1 LEU 19 H -0.04 0.02 0.04 -0.55 8.37 7.85 1of9A1 LEU 19 HA -0.02 0.34 0.88 -0.75 4.35 4.78 1of9A1 LEU 19 HB2 -0.01 -0.25 0.13 -0.04 1.64 1.47 1of9A1 LEU 19 HB3 -0.02 0.07 0.13 -0.04 1.64 1.79 1of9A1 LEU 19 HG -0.04 0.16 -0.25 -0.04 1.64 1.47 1of9A1 LEU 19 HD13 -0.02 0.02 0.09 -0.04 0.93 0.98 1of9A1 LEU 19 HD23 -0.01 -0.07 0.02 -0.04 0.89 0.79 1of9A1 THR 20 H -0.01 0.01 0.11 -0.55 8.28 7.83 1of9A1 THR 20 HA -0.01 0.00 0.25 -0.75 4.39 3.89 1of9A1 THR 20 HB -0.01 0.09 0.01 -0.04 4.32 4.38 1of9A1 THR 20 HG23 -0.01 0.07 -0.32 -0.04 1.22 0.91 1of9A1 THR 21 H -0.01 -0.38 -0.64 -0.55 8.28 6.70 1of9A1 THR 21 HA -0.00 0.08 0.34 -0.75 4.39 4.06 1of9A1 THR 21 HB -0.01 0.32 -0.35 -0.04 4.32 4.25 1of9A1 THR 21 HG23 -0.01 -0.05 -0.10 -0.04 1.22 1.02 1of9A1 LYS 22 H -0.01 0.10 -0.02 -0.55 8.42 7.94 1of9A1 LYS 22 HA -0.00 0.19 0.45 -0.75 4.32 4.20 1of9A1 LYS 22 HB2 -0.01 -0.08 0.20 -0.04 1.87 1.94 1of9A1 LYS 22 HB3 -0.00 -0.09 0.06 -0.04 1.79 1.71 1of9A1 LYS 22 HG2 -0.01 0.09 0.06 -0.04 1.46 1.56 1of9A1 LYS 22 HG3 -0.01 0.05 0.07 -0.04 1.46 1.53 1of9A1 LYS 22 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 1of9A1 LYS 22 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1of9A1 LYS 22 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 1of9A1 LYS 22 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1of9A1 GLY 23 H -0.00 -0.25 0.02 -0.55 8.43 7.65 1of9A1 GLY 23 HA2 -0.00 0.28 0.39 -0.51 4.01 4.16 1of9A1 GLY 23 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 1of9A1 ALA 24 H -0.00 -0.04 0.21 -0.55 8.40 8.02 1of9A1 ALA 24 HA 0.00 -0.05 0.36 -0.75 4.34 3.90 1of9A1 ALA 24 HB3 0.00 0.15 0.26 -0.04 1.41 1.78 1of9A1 ASP 25 H 0.01 0.02 0.04 -0.55 8.40 7.91 1of9A1 ASP 25 HA 0.01 0.23 0.59 -0.75 4.63 4.72 1of9A1 ASP 25 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 1of9A1 ASP 25 HB3 0.01 0.09 0.01 -0.04 2.70 2.78 1of9A1 LYS 26 H 0.01 0.04 0.07 -0.55 8.42 7.98 1of9A1 LYS 26 HA 0.04 0.16 0.42 -0.75 4.32 4.18 1of9A1 LYS 26 HB2 0.02 0.13 0.08 -0.04 1.87 2.06 1of9A1 LYS 26 HB3 0.01 -0.07 0.11 -0.04 1.79 1.80 1of9A1 LYS 26 HG2 -0.02 0.11 -0.08 -0.04 1.46 1.43 1of9A1 LYS 26 HG3 -0.01 -0.05 -0.44 -0.04 1.46 0.92 1of9A1 LYS 26 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1of9A1 LYS 26 HD3 0.07 -0.05 0.09 -0.04 1.68 1.75 1of9A1 LYS 26 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.95 1of9A1 LYS 26 HE3 0.05 0.04 -0.02 -0.04 2.99 3.02 1of9A1 VAL 27 H 0.03 0.01 -0.91 -0.55 8.24 6.81 1of9A1 VAL 27 HA 0.07 0.13 0.43 -0.75 4.13 4.00 1of9A1 VAL 27 HB 0.02 -0.15 0.02 -0.04 2.12 1.97 1of9A1 VAL 27 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 1of9A1 VAL 27 HG23 0.03 0.03 0.04 -0.04 0.95 1.00 1of9A1 LYS 28 H 0.05 0.33 -0.09 -0.55 8.42 8.15 1of9A1 LYS 28 HA 0.06 0.05 0.46 -0.75 4.32 4.13 1of9A1 LYS 28 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 1of9A1 LYS 28 HB3 0.03 -0.03 0.11 -0.04 1.79 1.86 1of9A1 LYS 28 HG2 0.02 0.02 0.17 -0.04 1.46 1.63 1of9A1 LYS 28 HG3 0.03 0.10 -0.10 -0.04 1.46 1.45 1of9A1 LYS 28 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 1of9A1 LYS 28 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1of9A1 LYS 28 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1of9A1 LYS 28 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1of9A1 ASP 29 H 0.07 0.10 -0.68 -0.55 8.40 7.34 1of9A1 ASP 29 HA 0.03 0.12 0.51 -0.75 4.63 4.54 1of9A1 ASP 29 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 1of9A1 ASP 29 HB3 0.07 0.10 0.01 -0.04 2.70 2.84 1of9A1 TYR 30 H 0.19 0.42 -0.13 -0.55 8.29 8.22 1of9A1 TYR 30 HA 0.00 0.12 0.67 -0.75 4.56 4.60 1of9A1 TYR 30 HB2 0.00 -0.00 0.09 -0.04 3.06 3.11 1of9A1 TYR 30 HB3 0.01 0.13 0.24 -0.04 2.98 3.31 1of9A1 TYR 30 HD2 0.01 0.03 -0.08 -0.04 7.15 7.07 1of9A1 TYR 30 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 1of9A1 ILE 31 H 0.16 0.66 0.04 -0.55 8.25 8.56 1of9A1 ILE 31 HA -0.13 0.05 0.46 -0.75 4.18 3.81 1of9A1 ILE 31 HB 0.09 0.04 0.14 -0.04 1.89 2.12 1of9A1 ILE 31 HG12 0.13 -0.04 -0.01 -0.04 1.49 1.53 1of9A1 ILE 31 HG13 0.36 -0.02 -0.01 -0.04 1.21 1.50 1of9A1 ILE 31 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1of9A1 ILE 31 HD13 0.12 0.05 -0.15 -0.04 0.88 0.86 1of9A1 SER 32 H -0.01 0.22 -0.61 -0.55 8.46 7.51 1of9A1 SER 32 HA -0.02 0.04 0.40 -0.75 4.49 4.15 1of9A1 SER 32 HB2 -0.00 0.19 0.14 -0.04 3.95 4.23 1of9A1 SER 32 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.81 1of9A1 SER 33 H -0.07 0.27 -0.22 -0.55 8.46 7.89 1of9A1 SER 33 HA -0.05 0.07 0.34 -0.75 4.49 4.09 1of9A1 SER 33 HB2 -0.05 0.06 0.16 -0.04 3.95 4.08 1of9A1 SER 33 HB3 -0.15 0.07 0.08 -0.04 3.93 3.89 1of9A1 LEU 34 H -0.26 0.34 -0.42 -0.55 8.37 7.49 1of9A1 LEU 34 HA -0.14 0.10 0.42 -0.75 4.35 3.97 1of9A1 LEU 34 HB2 -0.44 0.10 0.13 -0.04 1.64 1.39 1of9A1 LEU 34 HB3 -0.17 -0.04 -0.06 -0.04 1.64 1.32 1of9A1 LEU 34 HG -0.35 0.00 -0.03 -0.04 1.64 1.22 1of9A1 LEU 34 HD13 -0.58 -0.00 -0.02 -0.04 0.93 0.28 1of9A1 LEU 34 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.74 1of9A1 CYS 35 H -0.10 0.72 -0.04 -0.55 8.50 8.53 1of9A1 CYS 35 HA -0.04 -0.04 0.35 -0.75 4.58 4.10 1of9A1 CYS 35 HB2 -0.03 0.19 0.20 -0.04 2.97 3.29 1of9A1 CYS 35 HB3 -0.02 0.01 0.06 -0.04 2.97 2.97 1of9A1 ASN 36 H -0.06 0.25 -1.09 -0.55 8.53 7.09 1of9A1 ASN 36 HA -0.02 -0.08 0.48 -0.75 4.76 4.38 1of9A1 ASN 36 HB2 -0.03 -0.00 0.00 -0.04 2.88 2.81 1of9A1 ASN 36 HB3 -0.04 0.24 0.21 -0.04 2.79 3.15 1of9A1 ASN 36 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1of9A1 ASN 36 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 1of9A1 LYS 37 H -0.02 0.38 -0.59 -0.55 8.42 7.63 1of9A1 LYS 37 HA -0.01 0.06 0.41 -0.75 4.32 4.03 1of9A1 LYS 37 HB2 -0.03 0.18 -0.20 -0.04 1.87 1.78 1of9A1 LYS 37 HB3 -0.03 0.07 0.00 -0.04 1.79 1.79 1of9A1 LYS 37 HG2 -0.02 -0.07 0.09 -0.04 1.46 1.42 1of9A1 LYS 37 HG3 -0.01 -0.02 0.12 -0.04 1.46 1.50 1of9A1 LYS 37 HD2 -0.02 0.09 0.05 -0.04 1.69 1.76 1of9A1 LYS 37 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.59 1of9A1 LYS 37 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1of9A1 LYS 37 HE3 -0.01 0.07 0.07 -0.04 2.99 3.08 1of9A1 ALA 38 H -0.01 0.12 0.03 -0.55 8.40 8.00 1of9A1 ALA 38 HA 0.01 0.18 0.80 -0.75 4.34 4.58 1of9A1 ALA 38 HB3 0.01 -0.04 -0.00 -0.04 1.41 1.33 1of9A1 SER 39 H 0.01 0.13 0.13 -0.55 8.46 8.19 1of9A1 SER 39 HA 0.01 0.02 0.37 -0.75 4.49 4.13 1of9A1 SER 39 HB2 0.00 -0.04 -0.17 -0.04 3.95 3.70 1of9A1 SER 39 HB3 0.01 0.12 0.16 -0.04 3.93 4.18 1of9A1 GLY 40 H 0.03 -0.10 -0.17 -0.55 8.43 7.64 1of9A1 GLY 40 HA2 0.04 0.19 0.42 -0.51 4.01 4.14 1of9A1 GLY 40 HA3 0.06 0.14 0.38 -0.51 4.01 4.08 1of9A1 PHE 41 H 0.19 0.29 0.14 -0.55 8.34 8.41 1of9A1 PHE 41 HA 0.00 0.14 0.43 -0.75 4.62 4.44 1of9A1 PHE 41 HB2 -0.00 0.07 0.15 -0.04 3.15 3.32 1of9A1 PHE 41 HB3 -0.01 -0.01 0.09 -0.04 3.06 3.09 1of9A1 PHE 41 HD2 -0.01 -0.01 -0.30 -0.04 7.28 6.92 1of9A1 PHE 41 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1of9A1 PHE 41 HZ 0.07 0.05 -0.03 -0.04 7.32 7.37 1of9A1 ILE 42 H 0.16 0.11 -0.34 -0.55 8.25 7.63 1of9A1 ILE 42 HA 0.14 0.21 0.62 -0.75 4.18 4.38 1of9A1 ILE 42 HB 0.04 0.01 -0.03 -0.04 1.89 1.86 1of9A1 ILE 42 HG12 0.02 0.08 -0.03 -0.04 1.49 1.53 1of9A1 ILE 42 HG13 0.14 -0.10 -0.04 -0.04 1.21 1.17 1of9A1 ILE 42 HG23 0.03 0.01 0.02 -0.04 0.93 0.94 1of9A1 ILE 42 HD13 0.04 -0.00 -0.01 -0.04 0.88 0.87 1of9A1 ALA 43 H 0.04 0.42 -0.51 -0.55 8.40 7.80 1of9A1 ALA 43 HA 0.01 -0.07 0.43 -0.75 4.34 3.95 1of9A1 ALA 43 HB3 -0.01 -0.01 0.16 -0.04 1.41 1.51 1of9A1 THR 44 H -0.04 0.25 -0.17 -0.55 8.28 7.77 1of9A1 THR 44 HA -0.01 0.04 0.43 -0.75 4.39 4.10 1of9A1 THR 44 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 1of9A1 THR 44 HG23 -0.07 0.05 -0.04 -0.04 1.22 1.12 1of9A1 LEU 45 H -0.02 0.03 -0.54 -0.55 8.37 7.29 1of9A1 LEU 45 HA -0.07 0.20 0.50 -0.75 4.35 4.23 1of9A1 LEU 45 HB2 0.00 -0.06 0.29 -0.04 1.64 1.83 1of9A1 LEU 45 HB3 -0.05 -0.07 0.07 -0.04 1.64 1.55 1of9A1 LEU 45 HG 0.04 0.00 0.13 -0.04 1.64 1.77 1of9A1 LEU 45 HD13 -0.12 -0.04 0.08 -0.04 0.93 0.81 1of9A1 LEU 45 HD23 -0.32 0.02 0.00 -0.04 0.89 0.56 1of9A1 CYS 46 H -0.00 0.72 0.02 -0.55 8.50 8.68 1of9A1 CYS 46 HA -0.00 0.02 0.51 -0.75 4.58 4.36 1of9A1 CYS 46 HB2 -0.00 -0.06 0.15 -0.04 2.97 3.02 1of9A1 CYS 46 HB3 0.00 0.03 0.21 -0.04 2.97 3.17 1of9A1 THR 47 H 0.00 0.54 0.09 -0.55 8.28 8.37 1of9A1 THR 47 HA 0.02 -0.03 0.41 -0.75 4.39 4.03 1of9A1 THR 47 HB 0.01 0.08 0.13 -0.04 4.32 4.49 1of9A1 THR 47 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 1of9A1 LYS 48 H 0.01 0.13 -1.15 -0.55 8.42 6.86 1of9A1 LYS 48 HA 0.04 0.03 0.49 -0.75 4.32 4.12 1of9A1 LYS 48 HB2 -0.01 0.05 0.34 -0.04 1.87 2.20 1of9A1 LYS 48 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.74 1of9A1 LYS 48 HG2 0.03 -0.05 0.07 -0.04 1.46 1.46 1of9A1 LYS 48 HG3 0.03 0.10 0.08 -0.04 1.46 1.63 1of9A1 LYS 48 HD2 0.01 -0.09 0.09 -0.04 1.69 1.66 1of9A1 LYS 48 HD3 0.05 -0.11 0.08 -0.04 1.68 1.66 1of9A1 LYS 48 HE2 0.10 -0.00 0.04 -0.04 2.99 3.09 1of9A1 LYS 48 HE3 0.06 0.03 0.02 -0.04 2.99 3.06 1of9A1 VAL 49 H 0.03 0.47 0.05 -0.55 8.24 8.24 1of9A1 VAL 49 HA 0.13 0.03 0.41 -0.75 4.13 3.95 1of9A1 VAL 49 HB 0.04 0.20 0.24 -0.04 2.12 2.55 1of9A1 VAL 49 HG13 0.09 -0.03 -0.16 -0.04 0.97 0.83 1of9A1 VAL 49 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1of9A1 LEU 50 H 0.05 0.40 -0.18 -0.55 8.37 8.10 1of9A1 LEU 50 HA 0.05 -0.11 0.41 -0.75 4.35 3.94 1of9A1 LEU 50 HB2 0.03 0.12 0.04 -0.04 1.64 1.79 1of9A1 LEU 50 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 1of9A1 LEU 50 HG 0.02 0.23 0.06 -0.04 1.64 1.91 1of9A1 LEU 50 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 1of9A1 LEU 50 HD23 0.03 -0.06 -0.03 -0.04 0.89 0.78 1of9A1 ASP 51 H 0.06 0.64 -0.20 -0.55 8.40 8.35 1of9A1 ASP 51 HA 0.04 -0.04 0.36 -0.75 4.63 4.24 1of9A1 ASP 51 HB2 0.07 0.15 0.28 -0.04 2.71 3.17 1of9A1 ASP 51 HB3 0.07 -0.05 -0.01 -0.04 2.70 2.67 1of9A1 PHE 52 H 0.20 0.39 -0.38 -0.55 8.34 8.00 1of9A1 PHE 52 HA 0.01 0.03 0.56 -0.75 4.62 4.47 1of9A1 PHE 52 HB2 0.01 0.06 0.09 -0.04 3.15 3.27 1of9A1 PHE 52 HB3 0.01 0.00 0.23 -0.04 3.06 3.26 1of9A1 PHE 52 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.21 1of9A1 PHE 52 HE2 0.01 -0.05 -0.14 -0.04 7.38 7.16 1of9A1 PHE 52 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.16 1of9A1 GLY 53 H 0.15 1.10 0.14 -0.55 8.43 9.28 1of9A1 GLY 53 HA2 -0.03 0.04 0.42 -0.51 4.01 3.93 1of9A1 GLY 53 HA3 -0.18 0.16 0.93 -0.51 4.01 4.41 1of9A1 ILE 54 H 0.04 0.24 0.14 -0.55 8.25 8.12 1of9A1 ILE 54 HA 0.10 0.07 0.37 -0.75 4.18 3.97 1of9A1 ILE 54 HB 0.04 0.00 0.04 -0.04 1.89 1.93 1of9A1 ILE 54 HG12 0.04 0.04 -0.00 -0.04 1.49 1.53 1of9A1 ILE 54 HG13 0.06 0.02 -0.00 -0.04 1.21 1.24 1of9A1 ILE 54 HG23 0.07 -0.00 -0.06 -0.04 0.93 0.90 1of9A1 ILE 54 HD13 0.02 0.00 0.09 -0.04 0.88 0.95 1of9A1 ASP 55 H -0.01 0.10 -0.28 -0.55 8.40 7.67 1of9A1 ASP 55 HA 0.01 0.07 0.41 -0.75 4.63 4.37 1of9A1 ASP 55 HB2 -0.04 -0.00 0.05 -0.04 2.71 2.69 1of9A1 ASP 55 HB3 -0.03 0.07 -0.05 -0.04 2.70 2.65 1of9A1 LYS 56 H -0.10 0.21 -0.31 -0.55 8.42 7.67 1of9A1 LYS 56 HA -0.11 0.04 0.45 -0.75 4.32 3.94 1of9A1 LYS 56 HB2 -0.93 0.14 0.02 -0.04 1.87 1.07 1of9A1 LYS 56 HB3 -0.80 -0.03 0.00 -0.04 1.79 0.93 1of9A1 LYS 56 HG2 -0.23 -0.24 0.11 -0.04 1.46 1.05 1of9A1 LYS 56 HG3 -0.51 0.50 0.20 -0.04 1.46 1.61 1of9A1 LYS 56 HD2 -0.31 0.02 0.04 -0.04 1.69 1.40 1of9A1 LYS 56 HD3 -0.17 -0.08 0.01 -0.04 1.68 1.40 1of9A1 LYS 56 HE2 -0.15 -0.02 0.06 -0.04 2.99 2.84 1of9A1 LYS 56 HE3 -0.15 0.06 0.05 -0.04 2.99 2.91 1of9A1 LEU 57 H 0.23 0.51 -0.06 -0.55 8.37 8.50 1of9A1 LEU 57 HA 0.35 0.03 0.35 -0.75 4.35 4.33 1of9A1 LEU 57 HB2 0.18 0.09 0.12 -0.04 1.64 1.99 1of9A1 LEU 57 HB3 0.12 -0.04 -0.04 -0.04 1.64 1.64 1of9A1 LEU 57 HG 0.17 0.03 0.03 -0.04 1.64 1.83 1of9A1 LEU 57 HD13 0.27 0.01 -0.05 -0.04 0.93 1.12 1of9A1 LEU 57 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1of9A1 ILE 58 H 0.07 0.30 -0.54 -0.55 8.25 7.54 1of9A1 ILE 58 HA 0.05 0.02 0.48 -0.75 4.18 3.97 1of9A1 ILE 58 HB 0.03 0.15 0.15 -0.04 1.89 2.18 1of9A1 ILE 58 HG12 0.03 -0.03 0.01 -0.04 1.49 1.46 1of9A1 ILE 58 HG13 0.06 0.05 0.03 -0.04 1.21 1.30 1of9A1 ILE 58 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.86 1of9A1 ILE 58 HD13 0.03 -0.06 -0.01 -0.04 0.88 0.80 1of9A1 GLN 59 H 0.04 0.37 -0.13 -0.55 8.47 8.20 1of9A1 GLN 59 HA 0.02 0.01 0.46 -0.75 4.36 4.09 1of9A1 GLN 59 HB2 -0.01 0.07 0.33 -0.04 2.15 2.50 1of9A1 GLN 59 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 1of9A1 GLN 59 HG2 -0.00 -0.03 0.04 -0.04 2.40 2.36 1of9A1 GLN 59 HG3 -0.02 0.03 -0.04 -0.04 2.39 2.32 1of9A1 GLN 59 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.88 1of9A1 GLN 59 HE22 -0.03 -0.04 -0.06 -0.04 7.69 7.53 1of9A1 LEU 60 H 0.10 0.61 -0.08 -0.55 8.37 8.45 1of9A1 LEU 60 HA 0.06 0.01 0.39 -0.75 4.35 4.06 1of9A1 LEU 60 HB2 0.11 0.15 0.13 -0.04 1.64 1.99 1of9A1 LEU 60 HB3 0.07 -0.09 0.01 -0.04 1.64 1.59 1of9A1 LEU 60 HG 0.31 0.08 -0.11 -0.04 1.64 1.88 1of9A1 LEU 60 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.03 1of9A1 LEU 60 HD23 0.13 -0.02 -0.06 -0.04 0.89 0.90 1of9A1 ILE 61 H 0.05 0.39 -0.21 -0.55 8.25 7.93 1of9A1 ILE 61 HA 0.02 0.02 0.41 -0.75 4.18 3.88 1of9A1 ILE 61 HB 0.04 0.07 0.15 -0.04 1.89 2.11 1of9A1 ILE 61 HG12 0.01 -0.06 -0.09 -0.04 1.49 1.32 1of9A1 ILE 61 HG13 0.02 0.14 -0.02 -0.04 1.21 1.30 1of9A1 ILE 61 HG23 0.02 0.03 -0.13 -0.04 0.93 0.81 1of9A1 ILE 61 HD13 0.02 -0.05 -0.14 -0.04 0.88 0.67 1of9A1 GLU 62 H 0.02 0.45 -0.24 -0.55 8.60 8.29 1of9A1 GLU 62 HA 0.01 -0.02 0.30 -0.75 4.29 3.83 1of9A1 GLU 62 HB2 0.02 0.21 0.21 -0.04 2.09 2.48 1of9A1 GLU 62 HB3 0.01 -0.06 -0.00 -0.04 1.99 1.90 1of9A1 GLU 62 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 1of9A1 GLU 62 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1of9A1 ASP 63 H 0.02 0.31 -0.52 -0.55 8.40 7.66 1of9A1 ASP 63 HA 0.01 0.01 0.50 -0.75 4.63 4.40 1of9A1 ASP 63 HB2 0.02 0.04 0.16 -0.04 2.71 2.90 1of9A1 ASP 63 HB3 0.02 -0.14 0.16 -0.04 2.70 2.70 1of9A1 LYS 64 H 0.02 0.26 0.17 -0.55 8.42 8.32 1of9A1 LYS 64 HA 0.01 0.09 0.26 -0.75 4.32 3.93 1of9A1 LYS 64 HB2 0.01 0.22 -0.34 -0.04 1.87 1.72 1of9A1 LYS 64 HB3 0.01 -0.12 0.11 -0.04 1.79 1.75 1of9A1 LYS 64 HG2 0.01 -0.07 0.09 -0.04 1.46 1.45 1of9A1 LYS 64 HG3 0.01 -0.13 0.10 -0.04 1.46 1.40 1of9A1 LYS 64 HD2 0.01 0.28 0.12 -0.04 1.69 2.06 1of9A1 LYS 64 HD3 0.01 -0.03 0.13 -0.04 1.68 1.74 1of9A1 LYS 64 HE2 0.01 -0.11 0.02 -0.04 2.99 2.86 1of9A1 LYS 64 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1of9A1 VAL 65 H 0.02 0.40 0.05 -0.55 8.24 8.16 1of9A1 VAL 65 HA 0.01 0.07 0.84 -0.75 4.13 4.30 1of9A1 VAL 65 HB 0.04 -0.07 -0.24 -0.04 2.12 1.81 1of9A1 VAL 65 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 1of9A1 VAL 65 HG23 0.04 0.04 -0.09 -0.04 0.95 0.90 1of9A1 ASP 66 H 0.01 0.16 0.08 -0.55 8.40 8.09 1of9A1 ASP 66 HA 0.01 0.19 0.26 -0.75 4.63 4.34 1of9A1 ASP 66 HB2 0.00 -0.38 0.09 -0.04 2.71 2.38 1of9A1 ASP 66 HB3 0.00 0.01 0.21 -0.04 2.70 2.88 1of9A1 ALA 67 H 0.01 0.19 0.17 -0.55 8.40 8.22 1of9A1 ALA 67 HA 0.01 0.23 0.53 -0.75 4.34 4.35 1of9A1 ALA 67 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1of9A1 ASN 68 H 0.00 0.06 -0.09 -0.55 8.53 7.96 1of9A1 ASN 68 HA -0.01 0.11 0.59 -0.75 4.76 4.70 1of9A1 ASN 68 HB2 -0.00 0.03 0.12 -0.04 2.88 2.99 1of9A1 ASN 68 HB3 -0.00 0.09 0.00 -0.04 2.79 2.84 1of9A1 ASN 68 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.01 1of9A1 ASN 68 HD22 -0.00 0.06 -0.00 -0.04 7.74 7.75 1of9A1 ALA 69 H -0.00 0.09 -0.07 -0.55 8.40 7.87 1of9A1 ALA 69 HA -0.01 0.09 0.29 -0.75 4.34 3.96 1of9A1 ALA 69 HB3 0.00 0.04 0.03 -0.04 1.41 1.43 1of9A1 ILE 70 H -0.01 0.13 -0.89 -0.55 8.25 6.94 1of9A1 ILE 70 HA -0.06 0.10 0.41 -0.75 4.18 3.89 1of9A1 ILE 70 HB 0.01 0.44 0.03 -0.04 1.89 2.33 1of9A1 ILE 70 HG12 0.04 -0.07 -0.05 -0.04 1.49 1.36 1of9A1 ILE 70 HG13 0.06 0.21 0.09 -0.04 1.21 1.53 1of9A1 ILE 70 HG23 0.00 0.00 -0.17 -0.04 0.93 0.72 1of9A1 ILE 70 HD13 0.06 -0.04 0.08 -0.04 0.88 0.94 1of9A1 CYS 71 H -0.03 0.16 -0.41 -0.55 8.50 7.67 1of9A1 CYS 71 HA -0.06 0.09 0.48 -0.75 4.58 4.33 1of9A1 CYS 71 HB2 -0.02 0.32 0.29 -0.04 2.97 3.53 1of9A1 CYS 71 HB3 -0.02 -0.11 0.18 -0.04 2.97 2.98 1of9A1 ALA 72 H -0.02 0.59 0.11 -0.55 8.40 8.53 1of9A1 ALA 72 HA 0.01 -0.23 0.35 -0.75 4.34 3.72 1of9A1 ALA 72 HB3 0.00 0.02 0.01 -0.04 1.41 1.39 1of9A1 LYS 73 H -0.07 0.12 -1.22 -0.55 8.42 6.70 1of9A1 LYS 73 HA -0.06 0.02 0.34 -0.75 4.32 3.86 1of9A1 LYS 73 HB2 -0.12 0.23 0.14 -0.04 1.87 2.08 1of9A1 LYS 73 HB3 -0.29 0.17 0.13 -0.04 1.79 1.75 1of9A1 LYS 73 HG2 -0.10 -0.03 -0.00 -0.04 1.46 1.28 1of9A1 LYS 73 HG3 -0.15 -0.05 -0.01 -0.04 1.46 1.22 1of9A1 LYS 73 HD2 -1.23 -0.03 -0.05 -0.04 1.69 0.33 1of9A1 LYS 73 HD3 -0.40 0.09 -0.46 -0.04 1.68 0.86 1of9A1 LYS 73 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1of9A1 LYS 73 HE3 0.15 -0.02 -0.05 -0.04 2.99 3.03 1of9A1 ILE 74 H -0.22 0.29 0.02 -0.55 8.25 7.79 1of9A1 ILE 74 HA -0.09 0.06 0.38 -0.75 4.18 3.78 1of9A1 ILE 74 HB -0.07 -0.02 0.01 -0.04 1.89 1.76 1of9A1 ILE 74 HG12 -0.13 0.29 0.10 -0.04 1.49 1.71 1of9A1 ILE 74 HG13 -0.09 -0.11 -0.03 -0.04 1.21 0.93 1of9A1 ILE 74 HG23 -0.25 -0.01 -0.10 -0.04 0.93 0.52 1of9A1 ILE 74 HD13 -0.36 -0.04 0.08 -0.04 0.88 0.52 1of9A1 HIS 75 H 0.00 0.13 -1.55 -0.55 8.41 6.46 1of9A1 HIS 75 HA -0.02 0.01 0.34 -0.75 4.63 4.20 1of9A1 HIS 75 HB2 -0.01 0.03 0.03 -0.04 3.26 3.28 1of9A1 HIS 75 HB3 -0.02 0.18 -0.29 -0.04 3.20 3.03 1of9A1 HIS 75 HD2 -0.01 0.05 0.07 -0.04 6.97 7.03 1of9A1 HIS 75 HE1 0.13 -0.04 -0.06 -0.04 7.75 7.74 1of9A1 ALA 76 H -0.02 0.01 -0.16 -0.55 8.40 7.69 1of9A1 ALA 76 HA -0.18 0.23 0.72 -0.75 4.34 4.36 1of9A1 ALA 76 HB3 -0.06 -0.01 -0.11 -0.04 1.41 1.19 1of9A1 CYS 77 H 0.05 0.30 -0.06 -0.55 8.50 8.25 1of9A1 CYS 77 HA 0.00 -0.06 0.62 -0.75 4.58 4.39 1of9A1 CYS 77 HB2 0.00 -0.08 -0.17 -0.04 2.97 2.68 1of9A1 CYS 77 HB3 0.02 0.13 0.06 -0.04 2.97 3.14