============================================================================= 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 20.454 -12.679 1.983 -99.200 -91.000 PHE 41 1.000 -0.238 -9.152 -1.642 -99.200 -91.000 PHE 52 1.000 12.594 -17.209 -12.496 -99.200 -91.000 HIS 75 0.900 3.819 -12.002 -11.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1of9A20 GLY 1 HA2 -0.02 0.00 0.18 -0.51 4.01 3.66 1of9A20 GLY 1 HA3 -0.03 0.01 0.23 -0.51 4.01 3.72 1of9A20 GLU 2 H -0.03 0.23 0.10 -0.55 8.60 8.35 1of9A20 GLU 2 HA -0.03 -0.09 0.35 -0.75 4.29 3.78 1of9A20 GLU 2 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 1of9A20 GLU 2 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.99 1of9A20 GLU 2 HG2 -0.02 0.02 0.05 -0.04 2.34 2.36 1of9A20 GLU 2 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.28 1of9A20 ILE 3 H -0.08 0.10 -0.79 -0.55 8.25 6.93 1of9A20 ILE 3 HA -0.13 0.02 0.32 -0.75 4.18 3.63 1of9A20 ILE 3 HB -0.16 0.06 -0.02 -0.04 1.89 1.73 1of9A20 ILE 3 HG12 -0.19 -0.06 -0.00 -0.04 1.49 1.20 1of9A20 ILE 3 HG13 -0.39 0.04 -0.01 -0.04 1.21 0.81 1of9A20 ILE 3 HG23 -0.33 0.02 -0.20 -0.04 0.93 0.39 1of9A20 ILE 3 HD13 -0.36 -0.01 0.02 -0.04 0.88 0.49 1of9A20 LEU 4 H -0.04 0.31 -0.20 -0.55 8.37 7.90 1of9A20 LEU 4 HA -0.01 -0.06 0.37 -0.75 4.35 3.89 1of9A20 LEU 4 HB2 -0.01 0.07 -0.43 -0.04 1.64 1.23 1of9A20 LEU 4 HB3 0.02 0.41 0.30 -0.04 1.64 2.33 1of9A20 LEU 4 HG 0.02 -0.02 0.11 -0.04 1.64 1.71 1of9A20 LEU 4 HD13 0.01 -0.06 0.05 -0.04 0.93 0.89 1of9A20 LEU 4 HD23 -0.01 0.01 0.19 -0.04 0.89 1.04 1of9A20 CYS 5 H -0.01 0.20 0.12 -0.55 8.50 8.26 1of9A20 CYS 5 HA 0.00 0.22 0.88 -0.75 4.58 4.93 1of9A20 CYS 5 HB2 -0.01 0.29 0.10 -0.04 2.97 3.31 1of9A20 CYS 5 HB3 -0.01 -0.02 -0.03 -0.04 2.97 2.87 1of9A20 ASN 6 H -0.01 0.16 0.07 -0.55 8.53 8.20 1of9A20 ASN 6 HA 0.00 0.12 0.43 -0.75 4.76 4.56 1of9A20 ASN 6 HB2 -0.00 -0.02 0.06 -0.04 2.88 2.87 1of9A20 ASN 6 HB3 0.00 0.09 -0.07 -0.04 2.79 2.77 1of9A20 ASN 6 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1of9A20 ASN 6 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 1of9A20 LEU 7 H -0.00 -0.03 -0.33 -0.55 8.37 7.46 1of9A20 LEU 7 HA 0.01 0.16 0.40 -0.75 4.35 4.17 1of9A20 LEU 7 HB2 -0.00 -0.09 0.07 -0.04 1.64 1.57 1of9A20 LEU 7 HB3 0.00 0.09 -0.01 -0.04 1.64 1.68 1of9A20 LEU 7 HG -0.00 -0.03 -0.00 -0.04 1.64 1.57 1of9A20 LEU 7 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1of9A20 LEU 7 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 1of9A20 CYS 8 H 0.01 0.23 -0.22 -0.55 8.50 7.96 1of9A20 CYS 8 HA 0.03 0.09 0.36 -0.75 4.58 4.30 1of9A20 CYS 8 HB2 0.02 -0.03 -0.01 -0.04 2.97 2.91 1of9A20 CYS 8 HB3 0.01 0.13 0.07 -0.04 2.97 3.14 1of9A20 THR 9 H 0.01 0.39 -0.28 -0.55 8.28 7.85 1of9A20 THR 9 HA 0.01 -0.02 0.27 -0.75 4.39 3.89 1of9A20 THR 9 HB 0.01 0.09 0.03 -0.04 4.32 4.41 1of9A20 THR 9 HG23 0.00 -0.08 -0.08 -0.04 1.22 1.03 1of9A20 GLY 10 H 0.02 0.22 -1.33 -0.55 8.43 6.80 1of9A20 GLY 10 HA2 0.02 -0.01 0.49 -0.51 4.01 4.01 1of9A20 GLY 10 HA3 0.03 0.16 0.31 -0.51 4.01 4.00 1of9A20 LEU 11 H 0.06 0.51 0.09 -0.55 8.37 8.49 1of9A20 LEU 11 HA 0.14 0.10 0.63 -0.75 4.35 4.46 1of9A20 LEU 11 HB2 0.42 -0.01 0.05 -0.04 1.64 2.06 1of9A20 LEU 11 HB3 0.12 0.08 0.12 -0.04 1.64 1.91 1of9A20 LEU 11 HG 0.10 0.07 0.08 -0.04 1.64 1.85 1of9A20 LEU 11 HD13 0.24 -0.02 -0.71 -0.04 0.93 0.40 1of9A20 LEU 11 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1of9A20 ILE 12 H 0.05 0.74 0.05 -0.55 8.25 8.54 1of9A20 ILE 12 HA 0.05 0.02 0.35 -0.75 4.18 3.84 1of9A20 ILE 12 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 1of9A20 ILE 12 HG12 0.04 0.14 -0.16 -0.04 1.49 1.47 1of9A20 ILE 12 HG13 0.02 0.03 -0.10 -0.04 1.21 1.12 1of9A20 ILE 12 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1of9A20 ILE 12 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 1of9A20 ASN 13 H 0.02 0.41 -0.29 -0.55 8.53 8.13 1of9A20 ASN 13 HA 0.00 0.03 0.34 -0.75 4.76 4.38 1of9A20 ASN 13 HB2 0.01 0.18 0.08 -0.04 2.88 3.11 1of9A20 ASN 13 HB3 0.00 0.02 -0.06 -0.04 2.79 2.70 1of9A20 ASN 13 HD21 0.00 -0.11 0.04 -0.04 7.03 6.92 1of9A20 ASN 13 HD22 0.01 0.08 0.05 -0.04 7.74 7.84 1of9A20 THR 14 H 0.01 0.22 -0.69 -0.55 8.28 7.27 1of9A20 THR 14 HA -0.05 0.05 0.48 -0.75 4.39 4.11 1of9A20 THR 14 HB -0.00 0.11 0.28 -0.04 4.32 4.66 1of9A20 THR 14 HG23 -0.29 -0.03 -0.10 -0.04 1.22 0.76 1of9A20 LEU 15 H -0.02 0.55 -0.20 -0.55 8.37 8.15 1of9A20 LEU 15 HA -0.09 -0.09 0.50 -0.75 4.35 3.92 1of9A20 LEU 15 HB2 0.01 0.23 0.13 -0.04 1.64 1.97 1of9A20 LEU 15 HB3 0.00 -0.14 0.09 -0.04 1.64 1.55 1of9A20 LEU 15 HG 0.05 0.29 -0.07 -0.04 1.64 1.87 1of9A20 LEU 15 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.89 1of9A20 LEU 15 HD23 0.02 -0.05 -0.06 -0.04 0.89 0.76 1of9A20 GLU 16 H -0.02 0.36 -0.42 -0.55 8.60 7.98 1of9A20 GLU 16 HA -0.01 0.03 0.41 -0.75 4.29 3.97 1of9A20 GLU 16 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 1of9A20 GLU 16 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.90 1of9A20 GLU 16 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 1of9A20 GLU 16 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.22 1of9A20 ASN 17 H -0.04 0.18 -0.43 -0.55 8.53 7.69 1of9A20 ASN 17 HA -0.03 0.20 0.72 -0.75 4.76 4.90 1of9A20 ASN 17 HB2 -0.03 -0.02 -0.02 -0.04 2.88 2.77 1of9A20 ASN 17 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.71 1of9A20 ASN 17 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1of9A20 ASN 17 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.61 1of9A20 LEU 18 H -0.07 0.25 -0.08 -0.55 8.37 7.92 1of9A20 LEU 18 HA -0.12 0.02 0.35 -0.75 4.35 3.86 1of9A20 LEU 18 HB2 -0.17 0.19 0.10 -0.04 1.64 1.72 1of9A20 LEU 18 HB3 -0.09 -0.21 0.25 -0.04 1.64 1.55 1of9A20 LEU 18 HG -0.12 -0.01 -0.14 -0.04 1.64 1.32 1of9A20 LEU 18 HD13 -0.48 0.02 -0.06 -0.04 0.93 0.36 1of9A20 LEU 18 HD23 -0.08 -0.04 -0.11 -0.04 0.89 0.62 1of9A20 LEU 19 H -0.04 0.04 0.03 -0.55 8.37 7.84 1of9A20 LEU 19 HA -0.03 0.34 0.90 -0.75 4.35 4.81 1of9A20 LEU 19 HB2 -0.01 -0.25 0.13 -0.04 1.64 1.47 1of9A20 LEU 19 HB3 -0.02 0.06 0.15 -0.04 1.64 1.80 1of9A20 LEU 19 HG -0.04 0.16 -0.25 -0.04 1.64 1.46 1of9A20 LEU 19 HD13 -0.02 0.02 0.08 -0.04 0.93 0.97 1of9A20 LEU 19 HD23 -0.01 -0.07 0.00 -0.04 0.89 0.78 1of9A20 THR 20 H -0.02 0.03 0.10 -0.55 8.28 7.84 1of9A20 THR 20 HA -0.01 -0.00 0.27 -0.75 4.39 3.89 1of9A20 THR 20 HB -0.01 0.06 0.01 -0.04 4.32 4.34 1of9A20 THR 20 HG23 -0.02 0.08 -0.40 -0.04 1.22 0.83 1of9A20 THR 21 H -0.01 -0.40 -0.66 -0.55 8.28 6.67 1of9A20 THR 21 HA -0.01 0.06 0.30 -0.75 4.39 4.00 1of9A20 THR 21 HB -0.01 0.29 -0.39 -0.04 4.32 4.18 1of9A20 THR 21 HG23 -0.01 -0.04 -0.15 -0.04 1.22 0.98 1of9A20 LYS 22 H -0.01 0.15 -0.03 -0.55 8.42 7.98 1of9A20 LYS 22 HA -0.01 0.18 0.43 -0.75 4.32 4.17 1of9A20 LYS 22 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 1of9A20 LYS 22 HB3 -0.01 -0.32 0.15 -0.04 1.79 1.57 1of9A20 LYS 22 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.35 1of9A20 LYS 22 HG3 -0.00 0.07 0.07 -0.04 1.46 1.56 1of9A20 LYS 22 HD2 -0.01 0.06 0.05 -0.04 1.69 1.75 1of9A20 LYS 22 HD3 -0.01 0.06 0.07 -0.04 1.68 1.76 1of9A20 LYS 22 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 1of9A20 LYS 22 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1of9A20 GLY 23 H -0.01 -0.23 -0.06 -0.55 8.43 7.59 1of9A20 GLY 23 HA2 -0.00 0.24 0.28 -0.51 4.01 4.02 1of9A20 GLY 23 HA3 -0.00 0.09 0.38 -0.51 4.01 3.97 1of9A20 ALA 24 H -0.00 -0.03 0.17 -0.55 8.40 7.98 1of9A20 ALA 24 HA 0.00 -0.04 0.35 -0.75 4.34 3.90 1of9A20 ALA 24 HB3 0.00 0.16 0.21 -0.04 1.41 1.74 1of9A20 ASP 25 H 0.00 0.03 -0.07 -0.55 8.40 7.82 1of9A20 ASP 25 HA 0.01 0.23 0.59 -0.75 4.63 4.71 1of9A20 ASP 25 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 1of9A20 ASP 25 HB3 0.01 0.08 -0.06 -0.04 2.70 2.69 1of9A20 LYS 26 H 0.01 0.05 0.05 -0.55 8.42 7.98 1of9A20 LYS 26 HA 0.03 0.17 0.39 -0.75 4.32 4.16 1of9A20 LYS 26 HB2 0.02 0.13 0.08 -0.04 1.87 2.05 1of9A20 LYS 26 HB3 0.01 -0.06 0.10 -0.04 1.79 1.79 1of9A20 LYS 26 HG2 -0.01 0.11 -0.08 -0.04 1.46 1.44 1of9A20 LYS 26 HG3 -0.01 -0.06 -0.43 -0.04 1.46 0.92 1of9A20 LYS 26 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.62 1of9A20 LYS 26 HD3 0.06 -0.04 0.10 -0.04 1.68 1.76 1of9A20 LYS 26 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1of9A20 LYS 26 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.97 1of9A20 VAL 27 H 0.02 -0.01 -0.91 -0.55 8.24 6.80 1of9A20 VAL 27 HA 0.06 0.13 0.41 -0.75 4.13 3.98 1of9A20 VAL 27 HB 0.02 -0.16 -0.00 -0.04 2.12 1.94 1of9A20 VAL 27 HG13 0.04 0.02 -0.08 -0.04 0.97 0.90 1of9A20 VAL 27 HG23 0.02 0.02 0.03 -0.04 0.95 0.99 1of9A20 LYS 28 H 0.04 0.35 -0.11 -0.55 8.42 8.15 1of9A20 LYS 28 HA 0.06 0.03 0.43 -0.75 4.32 4.09 1of9A20 LYS 28 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 1of9A20 LYS 28 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 1of9A20 LYS 28 HG2 0.02 0.03 0.15 -0.04 1.46 1.62 1of9A20 LYS 28 HG3 0.03 0.08 -0.16 -0.04 1.46 1.37 1of9A20 LYS 28 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1of9A20 LYS 28 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1of9A20 LYS 28 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1of9A20 LYS 28 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1of9A20 ASP 29 H 0.07 0.07 -0.96 -0.55 8.40 7.03 1of9A20 ASP 29 HA 0.04 0.13 0.56 -0.75 4.63 4.61 1of9A20 ASP 29 HB2 0.04 -0.05 0.09 -0.04 2.71 2.76 1of9A20 ASP 29 HB3 0.07 0.12 0.02 -0.04 2.70 2.87 1of9A20 TYR 30 H 0.19 0.40 -0.02 -0.55 8.29 8.31 1of9A20 TYR 30 HA 0.01 0.13 0.68 -0.75 4.56 4.62 1of9A20 TYR 30 HB2 0.01 0.01 0.08 -0.04 3.06 3.11 1of9A20 TYR 30 HB3 0.01 0.07 0.21 -0.04 2.98 3.23 1of9A20 TYR 30 HD2 0.01 0.03 -0.13 -0.04 7.15 7.01 1of9A20 TYR 30 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1of9A20 ILE 31 H 0.15 0.58 0.03 -0.55 8.25 8.46 1of9A20 ILE 31 HA -0.06 0.08 0.51 -0.75 4.18 3.95 1of9A20 ILE 31 HB 0.08 -0.03 0.08 -0.04 1.89 1.98 1of9A20 ILE 31 HG12 0.19 -0.03 -0.04 -0.04 1.49 1.57 1of9A20 ILE 31 HG13 0.34 0.06 0.04 -0.04 1.21 1.62 1of9A20 ILE 31 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 1of9A20 ILE 31 HD13 0.09 -0.06 -0.26 -0.04 0.88 0.61 1of9A20 SER 32 H 0.01 0.22 -0.47 -0.55 8.46 7.67 1of9A20 SER 32 HA -0.01 0.06 0.41 -0.75 4.49 4.19 1of9A20 SER 32 HB2 0.01 0.22 0.16 -0.04 3.95 4.30 1of9A20 SER 32 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.82 1of9A20 SER 33 H -0.05 0.27 -0.25 -0.55 8.46 7.88 1of9A20 SER 33 HA -0.04 0.07 0.35 -0.75 4.49 4.11 1of9A20 SER 33 HB2 -0.09 0.04 0.16 -0.04 3.95 4.03 1of9A20 SER 33 HB3 -0.08 0.02 -0.05 -0.04 3.93 3.78 1of9A20 LEU 34 H -0.23 0.26 -0.52 -0.55 8.37 7.33 1of9A20 LEU 34 HA -0.14 0.11 0.46 -0.75 4.35 4.02 1of9A20 LEU 34 HB2 -0.42 0.13 0.17 -0.04 1.64 1.48 1of9A20 LEU 34 HB3 -0.18 -0.05 -0.06 -0.04 1.64 1.31 1of9A20 LEU 34 HG -0.55 0.01 -0.01 -0.04 1.64 1.05 1of9A20 LEU 34 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.33 1of9A20 LEU 34 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.72 1of9A20 CYS 35 H -0.08 0.68 -0.08 -0.55 8.50 8.48 1of9A20 CYS 35 HA -0.02 -0.01 0.36 -0.75 4.58 4.16 1of9A20 CYS 35 HB2 -0.02 0.16 0.20 -0.04 2.97 3.27 1of9A20 CYS 35 HB3 -0.01 -0.01 0.06 -0.04 2.97 2.97 1of9A20 ASN 36 H -0.05 0.19 -1.10 -0.55 8.53 7.03 1of9A20 ASN 36 HA -0.01 -0.08 0.45 -0.75 4.76 4.36 1of9A20 ASN 36 HB2 -0.02 0.01 0.03 -0.04 2.88 2.86 1of9A20 ASN 36 HB3 -0.03 0.27 0.19 -0.04 2.79 3.17 1of9A20 ASN 36 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.93 1of9A20 ASN 36 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.67 1of9A20 LYS 37 H -0.01 0.47 -0.50 -0.55 8.42 7.83 1of9A20 LYS 37 HA -0.01 0.04 0.39 -0.75 4.32 3.99 1of9A20 LYS 37 HB2 -0.02 0.17 -0.38 -0.04 1.87 1.59 1of9A20 LYS 37 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1of9A20 LYS 37 HG2 -0.01 -0.07 0.08 -0.04 1.46 1.42 1of9A20 LYS 37 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.48 1of9A20 LYS 37 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 1of9A20 LYS 37 HD3 -0.02 0.17 0.07 -0.04 1.68 1.86 1of9A20 LYS 37 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 1of9A20 LYS 37 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.91 1of9A20 ALA 38 H 0.00 0.10 0.02 -0.55 8.40 7.97 1of9A20 ALA 38 HA 0.02 0.21 0.84 -0.75 4.34 4.67 1of9A20 ALA 38 HB3 0.02 -0.03 0.03 -0.04 1.41 1.40 1of9A20 SER 39 H 0.02 0.12 0.15 -0.55 8.46 8.21 1of9A20 SER 39 HA 0.01 0.02 0.39 -0.75 4.49 4.15 1of9A20 SER 39 HB2 0.01 -0.04 -0.32 -0.04 3.95 3.56 1of9A20 SER 39 HB3 0.01 0.10 0.28 -0.04 3.93 4.27 1of9A20 GLY 40 H 0.04 -0.10 -0.06 -0.55 8.43 7.76 1of9A20 GLY 40 HA2 0.04 0.19 0.42 -0.51 4.01 4.15 1of9A20 GLY 40 HA3 0.06 0.14 0.37 -0.51 4.01 4.07 1of9A20 PHE 41 H 0.20 0.28 0.15 -0.55 8.34 8.41 1of9A20 PHE 41 HA -0.00 0.11 0.43 -0.75 4.62 4.41 1of9A20 PHE 41 HB2 -0.00 0.03 0.16 -0.04 3.15 3.29 1of9A20 PHE 41 HB3 -0.00 0.03 0.09 -0.04 3.06 3.14 1of9A20 PHE 41 HD2 -0.00 0.00 -0.26 -0.04 7.28 6.98 1of9A20 PHE 41 HE2 0.00 0.07 -0.02 -0.04 7.38 7.38 1of9A20 PHE 41 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1of9A20 ILE 42 H 0.17 0.06 -0.35 -0.55 8.25 7.59 1of9A20 ILE 42 HA 0.19 0.28 0.65 -0.75 4.18 4.55 1of9A20 ILE 42 HB 0.07 -0.05 0.00 -0.04 1.89 1.87 1of9A20 ILE 42 HG12 0.05 0.19 0.05 -0.04 1.49 1.74 1of9A20 ILE 42 HG13 0.16 -0.11 -0.01 -0.04 1.21 1.20 1of9A20 ILE 42 HG23 0.08 0.04 0.06 -0.04 0.93 1.07 1of9A20 ILE 42 HD13 0.06 -0.03 0.01 -0.04 0.88 0.87 1of9A20 ALA 43 H 0.05 0.39 -0.42 -0.55 8.40 7.88 1of9A20 ALA 43 HA 0.02 -0.09 0.46 -0.75 4.34 3.98 1of9A20 ALA 43 HB3 0.00 -0.01 0.17 -0.04 1.41 1.53 1of9A20 THR 44 H -0.03 0.26 -0.20 -0.55 8.28 7.77 1of9A20 THR 44 HA 0.00 0.02 0.43 -0.75 4.39 4.09 1of9A20 THR 44 HB -0.07 0.11 0.03 -0.04 4.32 4.35 1of9A20 THR 44 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.14 1of9A20 LEU 45 H 0.04 0.06 -0.53 -0.55 8.37 7.39 1of9A20 LEU 45 HA 0.05 0.19 0.50 -0.75 4.35 4.33 1of9A20 LEU 45 HB2 0.08 -0.08 0.32 -0.04 1.64 1.92 1of9A20 LEU 45 HB3 0.06 -0.02 0.16 -0.04 1.64 1.80 1of9A20 LEU 45 HG 0.18 -0.04 0.14 -0.04 1.64 1.88 1of9A20 LEU 45 HD13 0.15 -0.15 -0.02 -0.04 0.93 0.86 1of9A20 LEU 45 HD23 0.08 -0.03 -0.07 -0.04 0.89 0.83 1of9A20 CYS 46 H 0.03 0.68 0.02 -0.55 8.50 8.69 1of9A20 CYS 46 HA 0.03 0.04 0.54 -0.75 4.58 4.43 1of9A20 CYS 46 HB2 0.02 -0.03 0.15 -0.04 2.97 3.07 1of9A20 CYS 46 HB3 0.02 -0.00 0.22 -0.04 2.97 3.16 1of9A20 THR 47 H 0.02 0.56 0.13 -0.55 8.28 8.44 1of9A20 THR 47 HA 0.03 -0.03 0.39 -0.75 4.39 4.03 1of9A20 THR 47 HB 0.02 0.08 0.08 -0.04 4.32 4.45 1of9A20 THR 47 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1of9A20 LYS 48 H 0.03 0.14 -1.19 -0.55 8.42 6.85 1of9A20 LYS 48 HA 0.05 0.01 0.46 -0.75 4.32 4.08 1of9A20 LYS 48 HB2 0.03 0.10 0.32 -0.04 1.87 2.28 1of9A20 LYS 48 HB3 0.01 -0.10 0.09 -0.04 1.79 1.76 1of9A20 LYS 48 HG2 0.05 -0.09 0.04 -0.04 1.46 1.42 1of9A20 LYS 48 HG3 0.07 0.00 -0.10 -0.04 1.46 1.39 1of9A20 LYS 48 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.68 1of9A20 LYS 48 HD3 0.05 -0.12 0.02 -0.04 1.68 1.58 1of9A20 LYS 48 HE2 0.16 0.02 -0.08 -0.04 2.99 3.04 1of9A20 LYS 48 HE3 0.18 -0.00 -0.04 -0.04 2.99 3.08 1of9A20 VAL 49 H 0.04 0.50 0.08 -0.55 8.24 8.32 1of9A20 VAL 49 HA 0.13 -0.01 0.36 -0.75 4.13 3.85 1of9A20 VAL 49 HB 0.05 0.21 0.23 -0.04 2.12 2.58 1of9A20 VAL 49 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 1of9A20 VAL 49 HG23 0.04 0.01 0.07 -0.04 0.95 1.02 1of9A20 LEU 50 H 0.06 0.39 -0.31 -0.55 8.37 7.96 1of9A20 LEU 50 HA 0.05 -0.12 0.40 -0.75 4.35 3.92 1of9A20 LEU 50 HB2 0.03 0.13 0.05 -0.04 1.64 1.81 1of9A20 LEU 50 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 1of9A20 LEU 50 HG 0.03 0.23 0.04 -0.04 1.64 1.90 1of9A20 LEU 50 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1of9A20 LEU 50 HD23 0.03 -0.07 -0.04 -0.04 0.89 0.78 1of9A20 ASP 51 H 0.06 0.69 -0.08 -0.55 8.40 8.53 1of9A20 ASP 51 HA 0.04 -0.06 0.35 -0.75 4.63 4.21 1of9A20 ASP 51 HB2 0.07 0.17 0.30 -0.04 2.71 3.21 1of9A20 ASP 51 HB3 0.08 -0.05 -0.03 -0.04 2.70 2.65 1of9A20 PHE 52 H 0.20 0.58 -0.31 -0.55 8.34 8.25 1of9A20 PHE 52 HA -0.00 0.01 0.49 -0.75 4.62 4.37 1of9A20 PHE 52 HB2 -0.01 0.01 0.02 -0.04 3.15 3.13 1of9A20 PHE 52 HB3 -0.00 0.04 0.16 -0.04 3.06 3.22 1of9A20 PHE 52 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1of9A20 PHE 52 HE2 -0.01 -0.04 -0.16 -0.04 7.38 7.12 1of9A20 PHE 52 HZ -0.01 -0.00 -0.14 -0.04 7.32 7.13 1of9A20 GLY 53 H 0.13 1.07 0.13 -0.55 8.43 9.21 1of9A20 GLY 53 HA2 -0.04 0.05 0.43 -0.51 4.01 3.94 1of9A20 GLY 53 HA3 -0.20 0.15 0.93 -0.51 4.01 4.38 1of9A20 ILE 54 H 0.03 0.24 0.14 -0.55 8.25 8.11 1of9A20 ILE 54 HA 0.09 0.06 0.36 -0.75 4.18 3.94 1of9A20 ILE 54 HB 0.03 0.02 0.05 -0.04 1.89 1.94 1of9A20 ILE 54 HG12 0.04 0.02 0.00 -0.04 1.49 1.52 1of9A20 ILE 54 HG13 0.05 0.03 0.00 -0.04 1.21 1.25 1of9A20 ILE 54 HG23 0.06 -0.00 -0.05 -0.04 0.93 0.90 1of9A20 ILE 54 HD13 0.02 0.00 0.09 -0.04 0.88 0.95 1of9A20 ASP 55 H -0.02 0.10 -0.32 -0.55 8.40 7.61 1of9A20 ASP 55 HA -0.00 0.06 0.39 -0.75 4.63 4.32 1of9A20 ASP 55 HB2 -0.05 -0.01 0.07 -0.04 2.71 2.67 1of9A20 ASP 55 HB3 -0.05 0.07 -0.09 -0.04 2.70 2.60 1of9A20 LYS 56 H -0.16 0.24 -0.22 -0.55 8.42 7.72 1of9A20 LYS 56 HA -0.13 0.03 0.43 -0.75 4.32 3.89 1of9A20 LYS 56 HB2 -1.31 0.09 -0.01 -0.04 1.87 0.60 1of9A20 LYS 56 HB3 -0.82 -0.04 0.01 -0.04 1.79 0.90 1of9A20 LYS 56 HG2 -0.27 -0.23 0.09 -0.04 1.46 1.01 1of9A20 LYS 56 HG3 -0.55 0.38 0.19 -0.04 1.46 1.43 1of9A20 LYS 56 HD2 -0.48 0.06 0.06 -0.04 1.69 1.29 1of9A20 LYS 56 HD3 -0.26 -0.08 0.03 -0.04 1.68 1.33 1of9A20 LYS 56 HE2 -0.15 -0.10 0.04 -0.04 2.99 2.74 1of9A20 LYS 56 HE3 -0.19 0.14 0.11 -0.04 2.99 3.01 1of9A20 LEU 57 H 0.20 0.49 -0.10 -0.55 8.37 8.41 1of9A20 LEU 57 HA 0.34 -0.00 0.34 -0.75 4.35 4.27 1of9A20 LEU 57 HB2 0.17 0.11 0.12 -0.04 1.64 2.01 1of9A20 LEU 57 HB3 0.11 -0.03 -0.04 -0.04 1.64 1.65 1of9A20 LEU 57 HG 0.17 0.00 -0.01 -0.04 1.64 1.76 1of9A20 LEU 57 HD13 0.26 0.01 -0.07 -0.04 0.93 1.09 1of9A20 LEU 57 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 1of9A20 ILE 58 H 0.06 0.37 -0.46 -0.55 8.25 7.67 1of9A20 ILE 58 HA 0.04 0.00 0.47 -0.75 4.18 3.94 1of9A20 ILE 58 HB 0.02 0.17 0.18 -0.04 1.89 2.22 1of9A20 ILE 58 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1of9A20 ILE 58 HG13 0.04 -0.00 0.00 -0.04 1.21 1.21 1of9A20 ILE 58 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 1of9A20 ILE 58 HD13 0.02 -0.04 -0.00 -0.04 0.88 0.82 1of9A20 GLN 59 H 0.03 0.45 -0.03 -0.55 8.47 8.37 1of9A20 GLN 59 HA 0.01 0.00 0.42 -0.75 4.36 4.04 1of9A20 GLN 59 HB2 -0.02 0.04 0.19 -0.04 2.15 2.32 1of9A20 GLN 59 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1of9A20 GLN 59 HG2 -0.00 -0.01 0.07 -0.04 2.40 2.41 1of9A20 GLN 59 HG3 -0.02 -0.03 0.00 -0.04 2.39 2.30 1of9A20 GLN 59 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 1of9A20 GLN 59 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1of9A20 LEU 60 H 0.09 0.64 -0.13 -0.55 8.37 8.43 1of9A20 LEU 60 HA 0.06 0.02 0.41 -0.75 4.35 4.08 1of9A20 LEU 60 HB2 0.09 0.14 0.15 -0.04 1.64 1.98 1of9A20 LEU 60 HB3 0.06 -0.09 0.03 -0.04 1.64 1.60 1of9A20 LEU 60 HG 0.33 0.08 -0.17 -0.04 1.64 1.83 1of9A20 LEU 60 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.99 1of9A20 LEU 60 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.89 1of9A20 ILE 61 H 0.05 0.47 -0.05 -0.55 8.25 8.17 1of9A20 ILE 61 HA 0.02 0.05 0.43 -0.75 4.18 3.92 1of9A20 ILE 61 HB 0.03 0.09 0.19 -0.04 1.89 2.16 1of9A20 ILE 61 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.35 1of9A20 ILE 61 HG13 0.01 0.35 0.05 -0.04 1.21 1.58 1of9A20 ILE 61 HG23 0.01 0.01 -0.13 -0.04 0.93 0.79 1of9A20 ILE 61 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.70 1of9A20 GLU 62 H 0.02 0.57 -0.23 -0.55 8.60 8.41 1of9A20 GLU 62 HA 0.01 -0.03 0.32 -0.75 4.29 3.83 1of9A20 GLU 62 HB2 0.01 0.13 0.18 -0.04 2.09 2.37 1of9A20 GLU 62 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 1of9A20 GLU 62 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1of9A20 GLU 62 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.23 1of9A20 ASP 63 H 0.02 0.35 -0.40 -0.55 8.40 7.82 1of9A20 ASP 63 HA 0.01 -0.01 0.48 -0.75 4.63 4.36 1of9A20 ASP 63 HB2 0.02 0.08 0.19 -0.04 2.71 2.96 1of9A20 ASP 63 HB3 0.02 -0.13 0.16 -0.04 2.70 2.71 1of9A20 LYS 64 H 0.01 0.32 0.16 -0.55 8.42 8.36 1of9A20 LYS 64 HA 0.01 0.09 0.24 -0.75 4.32 3.90 1of9A20 LYS 64 HB2 0.01 0.04 -0.41 -0.04 1.87 1.47 1of9A20 LYS 64 HB3 0.01 -0.14 0.19 -0.04 1.79 1.80 1of9A20 LYS 64 HG2 0.00 -0.09 0.12 -0.04 1.46 1.45 1of9A20 LYS 64 HG3 0.00 0.30 0.29 -0.04 1.46 2.02 1of9A20 LYS 64 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1of9A20 LYS 64 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 1of9A20 LYS 64 HE2 0.00 -0.06 0.06 -0.04 2.99 2.96 1of9A20 LYS 64 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1of9A20 VAL 65 H 0.01 0.37 0.02 -0.55 8.24 8.10 1of9A20 VAL 65 HA 0.00 0.07 0.84 -0.75 4.13 4.29 1of9A20 VAL 65 HB 0.02 -0.06 -0.17 -0.04 2.12 1.88 1of9A20 VAL 65 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1of9A20 VAL 65 HG23 0.02 0.06 -0.07 -0.04 0.95 0.92 1of9A20 ASP 66 H -0.00 0.15 0.09 -0.55 8.40 8.09 1of9A20 ASP 66 HA 0.00 0.18 0.27 -0.75 4.63 4.32 1of9A20 ASP 66 HB2 -0.01 -0.41 0.05 -0.04 2.71 2.31 1of9A20 ASP 66 HB3 -0.00 -0.00 0.20 -0.04 2.70 2.86 1of9A20 ALA 67 H -0.00 0.15 0.19 -0.55 8.40 8.19 1of9A20 ALA 67 HA 0.00 0.22 0.60 -0.75 4.34 4.41 1of9A20 ALA 67 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 1of9A20 ASN 68 H -0.01 0.07 0.06 -0.55 8.53 8.11 1of9A20 ASN 68 HA -0.01 0.17 0.47 -0.75 4.76 4.64 1of9A20 ASN 68 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.93 1of9A20 ASN 68 HB3 -0.01 0.08 -0.09 -0.04 2.79 2.73 1of9A20 ASN 68 HD21 -0.00 -0.00 -0.09 -0.04 7.03 6.89 1of9A20 ASN 68 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 1of9A20 ALA 69 H -0.01 0.03 -0.16 -0.55 8.40 7.71 1of9A20 ALA 69 HA -0.03 0.12 0.31 -0.75 4.34 3.99 1of9A20 ALA 69 HB3 -0.02 0.03 0.02 -0.04 1.41 1.41 1of9A20 ILE 70 H -0.03 0.20 -0.78 -0.55 8.25 7.08 1of9A20 ILE 70 HA -0.11 0.07 0.44 -0.75 4.18 3.82 1of9A20 ILE 70 HB -0.02 0.39 0.07 -0.04 1.89 2.29 1of9A20 ILE 70 HG12 -0.03 -0.07 -0.01 -0.04 1.49 1.34 1of9A20 ILE 70 HG13 0.01 0.13 0.02 -0.04 1.21 1.33 1of9A20 ILE 70 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 1of9A20 ILE 70 HD13 0.01 -0.02 0.05 -0.04 0.88 0.87 1of9A20 CYS 71 H -0.05 0.40 -0.23 -0.55 8.50 8.07 1of9A20 CYS 71 HA -0.08 0.01 0.32 -0.75 4.58 4.08 1of9A20 CYS 71 HB2 -0.02 0.18 0.17 -0.04 2.97 3.26 1of9A20 CYS 71 HB3 -0.02 0.02 0.00 -0.04 2.97 2.93 1of9A20 ALA 72 H -0.09 0.16 -1.08 -0.55 8.40 6.85 1of9A20 ALA 72 HA -0.04 0.01 0.50 -0.75 4.34 4.06 1of9A20 ALA 72 HB3 -0.04 0.09 0.06 -0.04 1.41 1.48 1of9A20 LYS 73 H -0.20 0.34 -0.00 -0.55 8.42 8.00 1of9A20 LYS 73 HA -0.32 0.05 0.40 -0.75 4.32 3.70 1of9A20 LYS 73 HB2 -0.21 -0.01 0.15 -0.04 1.87 1.75 1of9A20 LYS 73 HB3 -0.41 0.09 0.21 -0.04 1.79 1.64 1of9A20 LYS 73 HG2 -0.36 0.04 -0.29 -0.04 1.46 0.80 1of9A20 LYS 73 HG3 -0.18 -0.01 0.00 -0.04 1.46 1.23 1of9A20 LYS 73 HD2 -1.33 -0.02 -0.03 -0.04 1.69 0.27 1of9A20 LYS 73 HD3 -0.60 0.02 -0.07 -0.04 1.68 0.99 1of9A20 LYS 73 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.83 1of9A20 LYS 73 HE3 0.17 -0.03 -0.04 -0.04 2.99 3.05 1of9A20 ILE 74 H -0.38 0.29 -0.15 -0.55 8.25 7.46 1of9A20 ILE 74 HA -0.26 0.14 0.43 -0.75 4.18 3.74 1of9A20 ILE 74 HB -0.09 0.01 0.06 -0.04 1.89 1.83 1of9A20 ILE 74 HG12 -0.20 -0.01 -0.05 -0.04 1.49 1.19 1of9A20 ILE 74 HG13 -0.12 -0.06 -0.03 -0.04 1.21 0.96 1of9A20 ILE 74 HG23 -0.23 -0.00 -0.17 -0.04 0.93 0.48 1of9A20 ILE 74 HD13 -0.53 -0.04 -0.04 -0.04 0.88 0.23 1of9A20 HIS 75 H -0.56 0.40 -1.44 -0.55 8.41 6.26 1of9A20 HIS 75 HA -0.01 -0.03 0.39 -0.75 4.63 4.22 1of9A20 HIS 75 HB2 -0.00 -0.00 0.06 -0.04 3.26 3.28 1of9A20 HIS 75 HB3 0.01 -0.10 0.15 -0.04 3.20 3.21 1of9A20 HIS 75 HD2 -0.02 -0.06 -0.22 -0.04 6.97 6.63 1of9A20 HIS 75 HE1 -0.02 -0.13 0.06 -0.04 7.75 7.62 1of9A20 ALA 76 H -0.04 0.28 -0.42 -0.55 8.40 7.67 1of9A20 ALA 76 HA 0.06 0.07 0.60 -0.75 4.34 4.32 1of9A20 ALA 76 HB3 -0.00 -0.06 0.11 -0.04 1.41 1.42 1of9A20 CYS 77 H 0.05 0.04 -0.62 -0.55 8.50 7.42 1of9A20 CYS 77 HA 0.02 0.06 0.19 -0.75 4.58 4.09 1of9A20 CYS 77 HB2 0.03 -0.01 -0.06 -0.04 2.97 2.88 1of9A20 CYS 77 HB3 0.06 0.07 -0.07 -0.04 2.97 3.00