============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 13.610 28.139 -16.269 -99.200 -91.000 PHE 9 1.000 7.817 35.446 -6.447 -99.200 -91.000 PHE 31 1.000 2.166 22.805 20.288 -99.200 -91.000 TYR 53 0.840 10.953 28.018 24.953 -99.200 -91.000 HIS 75 0.900 17.689 17.401 -8.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z9aA1 ASP 2 HA 0.02 0.06 0.25 -0.75 4.63 4.20 2z9aA1 ASP 2 HB2 0.02 0.05 0.03 -0.04 2.71 2.77 2z9aA1 ASP 2 HB3 0.04 0.09 0.09 -0.04 2.70 2.87 2z9aA1 VAL 3 H 0.01 -0.14 0.27 -0.55 8.24 7.83 2z9aA1 VAL 3 HA -0.04 0.13 0.67 -0.75 4.13 4.13 2z9aA1 VAL 3 HB -0.08 0.04 -0.16 -0.04 2.12 1.88 2z9aA1 VAL 3 HG13 -0.28 -0.00 -0.10 -0.04 0.97 0.55 2z9aA1 VAL 3 HG23 -0.08 0.02 0.12 -0.04 0.95 0.97 2z9aA1 TYR 4 H 0.08 0.01 0.26 -0.55 8.29 8.08 2z9aA1 TYR 4 HA 0.02 0.15 0.83 -0.75 4.56 4.80 2z9aA1 TYR 4 HB2 0.02 0.03 0.17 -0.04 3.06 3.24 2z9aA1 TYR 4 HB3 0.02 0.08 0.08 -0.04 2.98 3.12 2z9aA1 TYR 4 HD2 0.01 -0.01 0.08 -0.04 7.15 7.19 2z9aA1 TYR 4 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 2z9aA1 CYS 5 H 0.10 0.10 0.03 -0.55 8.50 8.19 2z9aA1 CYS 5 HA 0.08 0.14 0.58 -0.75 4.58 4.62 2z9aA1 CYS 5 HB2 0.06 0.26 0.22 -0.04 2.97 3.47 2z9aA1 CYS 5 HB3 0.04 0.01 0.02 -0.04 2.97 3.01 2z9aA1 GLU 6 H 0.03 0.08 -0.34 -0.55 8.60 7.83 2z9aA1 GLU 6 HA 0.04 0.07 0.28 -0.75 4.29 3.93 2z9aA1 GLU 6 HB2 0.00 0.09 0.06 -0.04 2.09 2.19 2z9aA1 GLU 6 HB3 -0.02 0.10 0.04 -0.04 1.99 2.06 2z9aA1 GLU 6 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 2z9aA1 GLU 6 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 2z9aA1 VAL 7 H 0.04 0.27 -0.38 -0.55 8.24 7.62 2z9aA1 VAL 7 HA 0.08 0.07 0.45 -0.75 4.13 3.98 2z9aA1 VAL 7 HB 0.04 0.09 0.20 -0.04 2.12 2.41 2z9aA1 VAL 7 HG13 0.11 0.00 -0.09 -0.04 0.97 0.95 2z9aA1 VAL 7 HG23 -0.07 0.00 0.05 -0.04 0.95 0.88 2z9aA1 CYS 8 H 0.11 0.43 -0.25 -0.55 8.50 8.24 2z9aA1 CYS 8 HA 0.09 0.03 0.46 -0.75 4.58 4.40 2z9aA1 CYS 8 HB2 0.09 0.10 0.16 -0.04 2.97 3.27 2z9aA1 CYS 8 HB3 0.07 0.09 0.17 -0.04 2.97 3.26 2z9aA1 GLU 9 H 0.08 0.59 -0.23 -0.55 8.60 8.50 2z9aA1 GLU 9 HA 0.03 0.03 0.38 -0.75 4.29 3.98 2z9aA1 GLU 9 HB2 0.07 0.12 0.10 -0.04 2.09 2.34 2z9aA1 GLU 9 HB3 0.05 -0.05 -0.08 -0.04 1.99 1.87 2z9aA1 GLU 9 HG2 0.03 -0.10 -0.36 -0.04 2.34 1.87 2z9aA1 GLU 9 HG3 0.04 0.09 -0.02 -0.04 2.34 2.40 2z9aA1 PHE 10 H 0.20 0.58 -0.14 -0.55 8.34 8.43 2z9aA1 PHE 10 HA 0.00 -0.00 0.44 -0.75 4.62 4.30 2z9aA1 PHE 10 HB2 0.00 0.00 0.13 -0.04 3.15 3.24 2z9aA1 PHE 10 HB3 0.01 0.12 0.21 -0.04 3.06 3.36 2z9aA1 PHE 10 HD2 0.00 0.04 -0.02 -0.04 7.28 7.26 2z9aA1 PHE 10 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 2z9aA1 PHE 10 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.25 2z9aA1 LEU 11 H 0.14 0.46 -0.33 -0.55 8.37 8.09 2z9aA1 LEU 11 HA -0.26 -0.00 0.35 -0.75 4.35 3.69 2z9aA1 LEU 11 HB2 0.06 0.13 0.20 -0.04 1.64 1.99 2z9aA1 LEU 11 HB3 0.00 -0.06 0.01 -0.04 1.64 1.56 2z9aA1 LEU 11 HG 0.29 0.10 0.06 -0.04 1.64 2.05 2z9aA1 LEU 11 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 2z9aA1 LEU 11 HD23 0.09 -0.02 0.01 -0.04 0.89 0.92 2z9aA1 VAL 12 H -0.02 0.59 0.01 -0.55 8.24 8.27 2z9aA1 VAL 12 HA -0.04 -0.01 0.44 -0.75 4.13 3.76 2z9aA1 VAL 12 HB -0.02 0.09 0.17 -0.04 2.12 2.32 2z9aA1 VAL 12 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2z9aA1 VAL 12 HG23 -0.01 0.09 0.07 -0.04 0.95 1.06 2z9aA1 LYS 13 H -0.09 0.52 -0.22 -0.55 8.42 8.08 2z9aA1 LYS 13 HA -0.06 0.02 0.45 -0.75 4.32 3.98 2z9aA1 LYS 13 HB2 -0.14 0.20 0.19 -0.04 1.87 2.08 2z9aA1 LYS 13 HB3 -0.09 -0.05 0.02 -0.04 1.79 1.63 2z9aA1 LYS 13 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.43 2z9aA1 LYS 13 HG3 -0.02 0.06 0.06 -0.04 1.46 1.52 2z9aA1 LYS 13 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2z9aA1 LYS 13 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2z9aA1 LYS 13 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2z9aA1 LYS 13 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 2z9aA1 GLU 14 H -0.31 0.46 -0.12 -0.55 8.60 8.08 2z9aA1 GLU 14 HA -0.18 0.02 0.47 -0.75 4.29 3.85 2z9aA1 GLU 14 HB2 -0.30 0.13 0.20 -0.04 2.09 2.07 2z9aA1 GLU 14 HB3 -0.19 -0.06 0.01 -0.04 1.99 1.71 2z9aA1 GLU 14 HG2 -1.02 0.18 0.07 -0.04 2.34 1.54 2z9aA1 GLU 14 HG3 -0.84 -0.05 -0.00 -0.04 2.34 1.41 2z9aA1 VAL 15 H -0.11 0.61 -0.01 -0.55 8.24 8.18 2z9aA1 VAL 15 HA -0.05 -0.01 0.45 -0.75 4.13 3.77 2z9aA1 VAL 15 HB -0.05 0.13 0.19 -0.04 2.12 2.34 2z9aA1 VAL 15 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 2z9aA1 VAL 15 HG23 -0.04 0.04 0.03 -0.04 0.95 0.93 2z9aA1 THR 16 H -0.06 0.63 -0.08 -0.55 8.28 8.22 2z9aA1 THR 16 HA -0.03 -0.02 0.42 -0.75 4.39 4.00 2z9aA1 THR 16 HB -0.04 0.14 0.17 -0.04 4.32 4.54 2z9aA1 THR 16 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.05 2z9aA1 LYS 17 H -0.06 0.47 -0.21 -0.55 8.42 8.07 2z9aA1 LYS 17 HA -0.03 0.01 0.45 -0.75 4.32 4.00 2z9aA1 LYS 17 HB2 -0.06 0.15 0.23 -0.04 1.87 2.15 2z9aA1 LYS 17 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.64 2z9aA1 LYS 17 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 2z9aA1 LYS 17 HG3 -0.04 0.03 0.06 -0.04 1.46 1.47 2z9aA1 LYS 17 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 2z9aA1 LYS 17 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 2z9aA1 LYS 17 HE2 -0.03 0.04 -0.00 -0.04 2.99 2.96 2z9aA1 LYS 17 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.90 2z9aA1 LEU 18 H -0.04 0.49 -0.16 -0.55 8.37 8.11 2z9aA1 LEU 18 HA -0.02 -0.03 0.33 -0.75 4.35 3.88 2z9aA1 LEU 18 HB2 -0.04 0.14 0.17 -0.04 1.64 1.87 2z9aA1 LEU 18 HB3 -0.03 0.10 0.17 -0.04 1.64 1.84 2z9aA1 LEU 18 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 2z9aA1 LEU 18 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2z9aA1 LEU 18 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 2z9aA1 ILE 19 H -0.02 0.50 -0.20 -0.55 8.25 7.97 2z9aA1 ILE 19 HA -0.02 0.02 0.37 -0.75 4.18 3.80 2z9aA1 ILE 19 HB -0.02 -0.09 0.11 -0.04 1.89 1.84 2z9aA1 ILE 19 HG12 -0.02 0.24 0.11 -0.04 1.49 1.78 2z9aA1 ILE 19 HG13 -0.02 -0.03 -0.14 -0.04 1.21 0.99 2z9aA1 ILE 19 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.87 2z9aA1 ILE 19 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 2z9aA1 ASP 20 H -0.02 0.39 -0.36 -0.55 8.40 7.87 2z9aA1 ASP 20 HA -0.01 -0.02 0.69 -0.75 4.63 4.54 2z9aA1 ASP 20 HB2 -0.01 0.16 0.16 -0.04 2.71 2.98 2z9aA1 ASP 20 HB3 -0.01 0.06 0.25 -0.04 2.70 2.97 2z9aA1 ASN 21 H -0.01 0.41 -0.01 -0.55 8.53 8.37 2z9aA1 ASN 21 HA -0.01 0.22 0.82 -0.75 4.76 5.04 2z9aA1 ASN 21 HB2 -0.01 -0.14 0.17 -0.04 2.88 2.86 2z9aA1 ASN 21 HB3 -0.01 0.37 -0.20 -0.04 2.79 2.91 2z9aA1 ASN 21 HD21 -0.01 -0.11 -0.00 -0.04 7.03 6.87 2z9aA1 ASN 21 HD22 -0.01 0.66 0.13 -0.04 7.74 8.47 2z9aA1 ASN 22 H -0.01 0.23 0.18 -0.55 8.53 8.39 2z9aA1 ASN 22 HA -0.00 0.07 0.31 -0.75 4.76 4.38 2z9aA1 ASN 22 HB2 -0.00 0.06 0.16 -0.04 2.88 3.06 2z9aA1 ASN 22 HB3 -0.00 0.03 0.08 -0.04 2.79 2.85 2z9aA1 ASN 22 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 2z9aA1 ASN 22 HD22 0.00 0.01 0.05 -0.04 7.74 7.75 2z9aA1 LYS 23 H -0.01 0.13 -0.08 -0.55 8.42 7.90 2z9aA1 LYS 23 HA -0.01 0.08 0.52 -0.75 4.32 4.16 2z9aA1 LYS 23 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 2z9aA1 LYS 23 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.76 2z9aA1 LYS 23 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2z9aA1 LYS 23 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 2z9aA1 LYS 23 HD2 -0.01 0.05 0.00 -0.04 1.69 1.69 2z9aA1 LYS 23 HD3 -0.01 -0.13 -0.02 -0.04 1.68 1.48 2z9aA1 LYS 23 HE2 -0.01 0.03 0.04 -0.04 2.99 3.01 2z9aA1 LYS 23 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 2z9aA1 THR 24 H -0.02 0.18 -0.25 -0.55 8.28 7.65 2z9aA1 THR 24 HA -0.03 0.07 0.48 -0.75 4.39 4.16 2z9aA1 THR 24 HB -0.02 0.08 0.28 -0.04 4.32 4.63 2z9aA1 THR 24 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.15 2z9aA1 GLU 25 H -0.02 0.43 0.04 -0.55 8.60 8.51 2z9aA1 GLU 25 HA -0.03 0.01 0.45 -0.75 4.29 3.97 2z9aA1 GLU 25 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 2z9aA1 GLU 25 HB3 -0.00 0.03 0.15 -0.04 1.99 2.13 2z9aA1 GLU 25 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2z9aA1 GLU 25 HG3 0.01 -0.04 -0.12 -0.04 2.34 2.15 2z9aA1 LYS 26 H -0.02 0.62 -0.05 -0.55 8.42 8.42 2z9aA1 LYS 26 HA -0.02 -0.02 0.33 -0.75 4.32 3.86 2z9aA1 LYS 26 HB2 -0.01 0.24 0.21 -0.04 1.87 2.27 2z9aA1 LYS 26 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.76 2z9aA1 LYS 26 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 2z9aA1 LYS 26 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 2z9aA1 LYS 26 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 2z9aA1 LYS 26 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2z9aA1 LYS 26 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2z9aA1 LYS 26 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2z9aA1 GLU 27 H -0.04 0.38 -0.38 -0.55 8.60 8.01 2z9aA1 GLU 27 HA -0.05 -0.00 0.45 -0.75 4.29 3.93 2z9aA1 GLU 27 HB2 -0.04 -0.06 0.12 -0.04 2.09 2.07 2z9aA1 GLU 27 HB3 -0.04 0.23 0.26 -0.04 1.99 2.39 2z9aA1 GLU 27 HG2 -0.07 0.02 -0.30 -0.04 2.34 1.95 2z9aA1 GLU 27 HG3 -0.05 -0.06 0.00 -0.04 2.34 2.19 2z9aA1 ILE 28 H -0.11 0.47 -0.08 -0.55 8.25 7.99 2z9aA1 ILE 28 HA -0.26 0.05 0.50 -0.75 4.18 3.71 2z9aA1 ILE 28 HB -0.15 0.06 0.23 -0.04 1.89 1.99 2z9aA1 ILE 28 HG12 -0.14 -0.03 0.02 -0.04 1.49 1.30 2z9aA1 ILE 28 HG13 -0.10 0.15 0.05 -0.04 1.21 1.27 2z9aA1 ILE 28 HG23 -0.53 -0.03 -0.11 -0.04 0.93 0.22 2z9aA1 ILE 28 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 2z9aA1 LEU 29 H -0.14 0.66 0.09 -0.55 8.37 8.43 2z9aA1 LEU 29 HA -0.05 -0.02 0.45 -0.75 4.35 3.98 2z9aA1 LEU 29 HB2 -0.03 0.17 0.14 -0.04 1.64 1.88 2z9aA1 LEU 29 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.56 2z9aA1 LEU 29 HG 0.09 -0.03 0.00 -0.04 1.64 1.67 2z9aA1 LEU 29 HD13 0.15 -0.01 -0.02 -0.04 0.93 1.01 2z9aA1 LEU 29 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 2z9aA1 ASP 30 H -0.08 0.47 -0.29 -0.55 8.40 7.95 2z9aA1 ASP 30 HA -0.01 0.03 0.45 -0.75 4.63 4.35 2z9aA1 ASP 30 HB2 -0.05 0.13 0.10 -0.04 2.71 2.85 2z9aA1 ASP 30 HB3 -0.02 -0.07 0.09 -0.04 2.70 2.66 2z9aA1 ALA 31 H -0.18 0.45 -0.50 -0.55 8.40 7.62 2z9aA1 ALA 31 HA -0.03 0.11 0.73 -0.75 4.34 4.39 2z9aA1 ALA 31 HB3 -0.12 0.04 0.10 -0.04 1.41 1.39 2z9aA1 PHE 32 H -0.05 0.35 -0.10 -0.55 8.34 7.99 2z9aA1 PHE 32 HA 0.01 0.03 0.29 -0.75 4.62 4.19 2z9aA1 PHE 32 HB2 0.01 0.15 0.16 -0.04 3.15 3.42 2z9aA1 PHE 32 HB3 0.01 -0.04 0.02 -0.04 3.06 3.01 2z9aA1 PHE 32 HD2 0.01 -0.00 0.05 -0.04 7.28 7.30 2z9aA1 PHE 32 HE2 0.01 0.00 -0.06 -0.04 7.38 7.30 2z9aA1 PHE 32 HZ 0.02 0.04 0.10 -0.04 7.32 7.44 2z9aA1 ASP 33 H 0.12 0.21 -0.29 -0.55 8.40 7.89 2z9aA1 ASP 33 HA 0.07 0.04 0.41 -0.75 4.63 4.39 2z9aA1 ASP 33 HB2 0.05 0.08 0.06 -0.04 2.71 2.87 2z9aA1 ASP 33 HB3 0.03 0.04 -0.08 -0.04 2.70 2.65 2z9aA1 LYS 34 H 0.04 0.24 -0.08 -0.55 8.42 8.06 2z9aA1 LYS 34 HA 0.02 0.03 0.45 -0.75 4.32 4.07 2z9aA1 LYS 34 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 2z9aA1 LYS 34 HB3 0.01 0.12 0.11 -0.04 1.79 2.00 2z9aA1 LYS 34 HG2 0.01 0.01 -0.07 -0.04 1.46 1.37 2z9aA1 LYS 34 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2z9aA1 LYS 34 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2z9aA1 LYS 34 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2z9aA1 LYS 34 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2z9aA1 LYS 34 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 2z9aA1 MET 35 H 0.07 0.39 -0.31 -0.55 8.47 8.08 2z9aA1 MET 35 HA 0.05 0.04 0.42 -0.75 4.52 4.27 2z9aA1 MET 35 HB2 0.18 0.15 0.15 -0.04 2.15 2.59 2z9aA1 MET 35 HB3 0.11 -0.04 -0.03 -0.04 2.03 2.03 2z9aA1 MET 35 HG2 0.05 -0.03 -0.02 -0.04 2.63 2.59 2z9aA1 MET 35 HG3 0.05 0.18 -0.09 -0.04 2.56 2.66 2z9aA1 MET 35 HE3 -0.11 0.01 -0.05 -0.04 2.10 1.90 2z9aA1 CYS 36 H 0.07 0.53 -0.01 -0.55 8.50 8.55 2z9aA1 CYS 36 HA 0.03 0.03 0.43 -0.75 4.58 4.32 2z9aA1 CYS 36 HB2 0.03 0.09 0.11 -0.04 2.97 3.16 2z9aA1 CYS 36 HB3 0.02 -0.05 0.04 -0.04 2.97 2.94 2z9aA1 SER 37 H 0.03 0.35 -0.33 -0.55 8.46 7.96 2z9aA1 SER 37 HA 0.01 0.00 0.38 -0.75 4.49 4.13 2z9aA1 SER 37 HB2 0.02 0.11 0.12 -0.04 3.95 4.17 2z9aA1 SER 37 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 2z9aA1 LYS 38 H 0.02 0.35 -0.40 -0.55 8.42 7.83 2z9aA1 LYS 38 HA 0.01 0.06 0.46 -0.75 4.32 4.10 2z9aA1 LYS 38 HB2 0.01 -0.08 0.16 -0.04 1.87 1.92 2z9aA1 LYS 38 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 2z9aA1 LYS 38 HG2 0.02 0.29 0.15 -0.04 1.46 1.88 2z9aA1 LYS 38 HG3 0.02 -0.04 -0.09 -0.04 1.46 1.31 2z9aA1 LYS 38 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 2z9aA1 LYS 38 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 2z9aA1 LYS 38 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 2z9aA1 LYS 38 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2z9aA1 LEU 39 H 0.01 0.37 -0.70 -0.55 8.37 7.50 2z9aA1 LEU 39 HA 0.01 0.10 0.70 -0.75 4.35 4.41 2z9aA1 LEU 39 HB2 0.01 0.07 0.01 -0.04 1.64 1.70 2z9aA1 LEU 39 HB3 0.01 0.01 -0.07 -0.04 1.64 1.54 2z9aA1 LEU 39 HG 0.01 -0.08 -0.01 -0.04 1.64 1.51 2z9aA1 LEU 39 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2z9aA1 LEU 39 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2z9aA1 PRO 40 HA 0.00 0.07 0.47 -0.51 4.44 4.47 2z9aA1 PRO 40 HB2 0.00 -0.13 0.04 -0.04 2.28 2.15 2z9aA1 PRO 40 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2z9aA1 PRO 40 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2z9aA1 PRO 40 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2z9aA1 PRO 40 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2z9aA1 PRO 40 HD3 0.01 0.24 0.20 -0.04 3.65 4.05 2z9aA1 LYS 41 H 0.00 0.17 0.21 -0.55 8.42 8.25 2z9aA1 LYS 41 HA 0.00 0.16 0.46 -0.75 4.32 4.20 2z9aA1 LYS 41 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2z9aA1 LYS 41 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 2z9aA1 LYS 41 HG2 0.00 0.04 0.10 -0.04 1.46 1.57 2z9aA1 LYS 41 HG3 0.00 0.04 0.14 -0.04 1.46 1.60 2z9aA1 LYS 41 HD2 0.00 -0.03 0.07 -0.04 1.69 1.69 2z9aA1 LYS 41 HD3 0.00 -0.00 0.05 -0.04 1.68 1.68 2z9aA1 LYS 41 HE2 0.00 0.04 0.04 -0.04 2.99 3.04 2z9aA1 LYS 41 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2z9aA1 SER 42 H 0.00 0.06 -0.35 -0.55 8.46 7.62 2z9aA1 SER 42 HA 0.00 0.15 0.61 -0.75 4.49 4.50 2z9aA1 SER 42 HB2 0.00 0.03 0.09 -0.04 3.95 4.04 2z9aA1 SER 42 HB3 0.00 0.00 0.05 -0.04 3.93 3.95 2z9aA1 LEU 43 H 0.00 0.49 -0.32 -0.55 8.37 8.01 2z9aA1 LEU 43 HA 0.00 0.17 0.92 -0.75 4.35 4.69 2z9aA1 LEU 43 HB2 0.00 0.14 0.00 -0.04 1.64 1.74 2z9aA1 LEU 43 HB3 0.00 -0.03 0.11 -0.04 1.64 1.67 2z9aA1 LEU 43 HG 0.00 -0.09 -0.15 -0.04 1.64 1.36 2z9aA1 LEU 43 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2z9aA1 LEU 43 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 2z9aA1 SER 44 H 0.00 0.24 -0.24 -0.55 8.46 7.91 2z9aA1 SER 44 HA 0.00 0.15 0.36 -0.75 4.49 4.24 2z9aA1 SER 44 HB2 0.00 0.07 0.16 -0.04 3.95 4.15 2z9aA1 SER 44 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 2z9aA1 GLU 45 H -0.00 0.20 -0.11 -0.55 8.60 8.14 2z9aA1 GLU 45 HA -0.00 0.06 0.33 -0.75 4.29 3.92 2z9aA1 GLU 45 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 2z9aA1 GLU 45 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 2z9aA1 GLU 45 HG2 -0.00 -0.01 -0.17 -0.04 2.34 2.11 2z9aA1 GLU 45 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 2z9aA1 GLU 46 H -0.00 0.15 -0.25 -0.55 8.60 7.95 2z9aA1 GLU 46 HA -0.00 0.03 0.36 -0.75 4.29 3.93 2z9aA1 GLU 46 HB2 -0.00 0.03 -0.01 -0.04 2.09 2.06 2z9aA1 GLU 46 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 2z9aA1 GLU 46 HG2 -0.00 0.19 0.04 -0.04 2.34 2.53 2z9aA1 GLU 46 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2z9aA1 CYS 47 H -0.00 0.45 -0.38 -0.55 8.50 8.01 2z9aA1 CYS 47 HA -0.02 0.01 0.52 -0.75 4.58 4.34 2z9aA1 CYS 47 HB2 -0.00 0.09 0.12 -0.04 2.97 3.14 2z9aA1 CYS 47 HB3 -0.00 0.16 0.24 -0.04 2.97 3.33 2z9aA1 GLN 48 H -0.01 0.58 0.11 -0.55 8.47 8.60 2z9aA1 GLN 48 HA -0.04 -0.01 0.48 -0.75 4.36 4.03 2z9aA1 GLN 48 HB2 -0.01 0.13 0.17 -0.04 2.15 2.39 2z9aA1 GLN 48 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.91 2z9aA1 GLN 48 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 2z9aA1 GLN 48 HG3 -0.00 0.04 0.05 -0.04 2.39 2.44 2z9aA1 GLN 48 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2z9aA1 GLN 48 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2z9aA1 GLU 49 H -0.02 0.60 -0.21 -0.55 8.60 8.42 2z9aA1 GLU 49 HA -0.03 0.04 0.39 -0.75 4.29 3.94 2z9aA1 GLU 49 HB2 -0.01 0.04 0.04 -0.04 2.09 2.11 2z9aA1 GLU 49 HB3 -0.00 0.09 0.08 -0.04 1.99 2.12 2z9aA1 GLU 49 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.23 2z9aA1 GLU 49 HG3 -0.01 -0.00 -0.07 -0.04 2.34 2.22 2z9aA1 VAL 50 H -0.01 0.48 -0.20 -0.55 8.24 7.95 2z9aA1 VAL 50 HA 0.12 0.05 0.53 -0.75 4.13 4.08 2z9aA1 VAL 50 HB -0.02 0.13 0.21 -0.04 2.12 2.39 2z9aA1 VAL 50 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 2z9aA1 VAL 50 HG23 0.02 0.11 0.08 -0.04 0.95 1.12 2z9aA1 VAL 51 H -0.11 0.82 0.08 -0.55 8.24 8.48 2z9aA1 VAL 51 HA -0.40 -0.05 0.54 -0.75 4.13 3.47 2z9aA1 VAL 51 HB -0.16 0.09 0.18 -0.04 2.12 2.18 2z9aA1 VAL 51 HG13 -0.39 -0.02 -0.06 -0.04 0.97 0.45 2z9aA1 VAL 51 HG23 -0.43 0.03 0.05 -0.04 0.95 0.55 2z9aA1 ASP 52 H -0.09 0.68 -0.26 -0.55 8.40 8.18 2z9aA1 ASP 52 HA -0.08 0.03 0.40 -0.75 4.63 4.23 2z9aA1 ASP 52 HB2 -0.05 0.11 0.12 -0.04 2.71 2.85 2z9aA1 ASP 52 HB3 -0.05 -0.05 0.18 -0.04 2.70 2.74 2z9aA1 THR 53 H -0.12 0.11 -0.79 -0.55 8.28 6.93 2z9aA1 THR 53 HA -0.24 0.16 0.85 -0.75 4.39 4.40 2z9aA1 THR 53 HB -0.52 -0.02 0.11 -0.04 4.32 3.84 2z9aA1 THR 53 HG23 -0.51 -0.03 0.04 -0.04 1.22 0.68 2z9aA1 TYR 54 H -0.04 0.60 0.25 -0.55 8.29 8.54 2z9aA1 TYR 54 HA -0.03 0.19 0.88 -0.75 4.56 4.85 2z9aA1 TYR 54 HB2 -0.06 0.08 0.02 -0.04 3.06 3.06 2z9aA1 TYR 54 HB3 -0.02 -0.07 0.07 -0.04 2.98 2.92 2z9aA1 TYR 54 HD2 -0.03 0.02 0.02 -0.04 7.15 7.12 2z9aA1 TYR 54 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 2z9aA1 GLY 55 H -0.10 0.43 0.25 -0.55 8.43 8.45 2z9aA1 GLY 55 HA2 -0.27 0.01 0.44 -0.51 4.01 3.68 2z9aA1 GLY 55 HA3 -0.31 0.18 0.47 -0.51 4.01 3.84 2z9aA1 SER 56 H 0.04 0.19 -0.27 -0.55 8.46 7.87 2z9aA1 SER 56 HA 0.14 0.06 0.32 -0.75 4.49 4.26 2z9aA1 SER 56 HB2 0.05 -0.01 0.09 -0.04 3.95 4.04 2z9aA1 SER 56 HB3 0.05 0.02 0.04 -0.04 3.93 4.00 2z9aA1 SER 57 H 0.10 0.52 -0.46 -0.55 8.46 8.06 2z9aA1 SER 57 HA 0.06 0.17 0.97 -0.75 4.49 4.94 2z9aA1 SER 57 HB2 0.06 -0.02 0.12 -0.04 3.95 4.07 2z9aA1 SER 57 HB3 0.07 -0.00 -0.05 -0.04 3.93 3.90 2z9aA1 ILE 58 H 0.13 0.38 -0.05 -0.55 8.25 8.16 2z9aA1 ILE 58 HA 0.06 0.08 0.40 -0.75 4.18 3.97 2z9aA1 ILE 58 HB 0.21 0.07 0.15 -0.04 1.89 2.29 2z9aA1 ILE 58 HG12 0.07 -0.02 -0.03 -0.04 1.49 1.47 2z9aA1 ILE 58 HG13 0.11 0.14 0.01 -0.04 1.21 1.43 2z9aA1 ILE 58 HG23 0.09 -0.00 -0.11 -0.04 0.93 0.86 2z9aA1 ILE 58 HD13 0.08 -0.01 -0.05 -0.04 0.88 0.86 2z9aA1 LEU 59 H 0.08 0.18 -0.12 -0.55 8.37 7.96 2z9aA1 LEU 59 HA 0.03 0.07 0.25 -0.75 4.35 3.95 2z9aA1 LEU 59 HB2 0.03 0.01 0.08 -0.04 1.64 1.73 2z9aA1 LEU 59 HB3 0.02 0.02 0.03 -0.04 1.64 1.66 2z9aA1 LEU 59 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 2z9aA1 LEU 59 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 2z9aA1 LEU 59 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2z9aA1 SER 60 H 0.03 0.13 -0.27 -0.55 8.46 7.80 2z9aA1 SER 60 HA 0.01 0.07 0.41 -0.75 4.49 4.23 2z9aA1 SER 60 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2z9aA1 SER 60 HB3 0.02 -0.00 0.08 -0.04 3.93 3.99 2z9aA1 ILE 61 H 0.03 0.42 -0.12 -0.55 8.25 8.04 2z9aA1 ILE 61 HA 0.01 0.01 0.41 -0.75 4.18 3.87 2z9aA1 ILE 61 HB 0.02 0.08 0.15 -0.04 1.89 2.10 2z9aA1 ILE 61 HG12 0.04 0.35 0.15 -0.04 1.49 1.98 2z9aA1 ILE 61 HG13 0.02 -0.05 0.01 -0.04 1.21 1.15 2z9aA1 ILE 61 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2z9aA1 ILE 61 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.83 2z9aA1 LEU 62 H 0.02 0.59 -0.14 -0.55 8.37 8.29 2z9aA1 LEU 62 HA 0.00 0.04 0.38 -0.75 4.35 4.02 2z9aA1 LEU 62 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 2z9aA1 LEU 62 HB3 0.02 0.05 0.08 -0.04 1.64 1.74 2z9aA1 LEU 62 HG 0.01 0.12 0.03 -0.04 1.64 1.76 2z9aA1 LEU 62 HD13 -0.00 -0.01 -0.27 -0.04 0.93 0.61 2z9aA1 LEU 62 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2z9aA1 LEU 63 H 0.01 0.53 -0.09 -0.55 8.37 8.28 2z9aA1 LEU 63 HA -0.01 0.01 0.53 -0.75 4.35 4.13 2z9aA1 LEU 63 HB2 -0.00 0.06 0.19 -0.04 1.64 1.85 2z9aA1 LEU 63 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.61 2z9aA1 LEU 63 HG -0.00 0.07 0.06 -0.04 1.64 1.73 2z9aA1 LEU 63 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.83 2z9aA1 LEU 63 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2z9aA1 GLU 64 H 0.00 0.65 -0.03 -0.55 8.60 8.68 2z9aA1 GLU 64 HA -0.00 -0.00 0.41 -0.75 4.29 3.94 2z9aA1 GLU 64 HB2 0.00 0.16 0.17 -0.04 2.09 2.38 2z9aA1 GLU 64 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 2z9aA1 GLU 64 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 2z9aA1 GLU 64 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 2z9aA1 GLU 65 H -0.00 0.27 -0.54 -0.55 8.60 7.78 2z9aA1 GLU 65 HA -0.00 0.11 0.72 -0.75 4.29 4.36 2z9aA1 GLU 65 HB2 -0.00 0.12 0.08 -0.04 2.09 2.25 2z9aA1 GLU 65 HB3 -0.00 -0.11 0.07 -0.04 1.99 1.91 2z9aA1 GLU 65 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.25 2z9aA1 GLU 65 HG3 -0.00 0.04 -0.08 -0.04 2.34 2.26 2z9aA1 VAL 66 H -0.01 0.44 -0.27 -0.55 8.24 7.86 2z9aA1 VAL 66 HA -0.01 -0.08 0.47 -0.75 4.13 3.77 2z9aA1 VAL 66 HB -0.01 0.17 0.15 -0.04 2.12 2.39 2z9aA1 VAL 66 HG13 -0.02 -0.05 -0.19 -0.04 0.97 0.67 2z9aA1 VAL 66 HG23 -0.01 0.02 0.11 -0.04 0.95 1.03 2z9aA1 SER 67 H -0.01 0.11 0.17 -0.55 8.46 8.19 2z9aA1 SER 67 HA -0.00 0.29 0.87 -0.75 4.49 4.89 2z9aA1 SER 67 HB2 -0.00 0.19 0.10 -0.04 3.95 4.19 2z9aA1 SER 67 HB3 -0.00 -0.00 0.23 -0.04 3.93 4.11 2z9aA1 PRO 68 HA -0.01 0.07 0.44 -0.51 4.44 4.43 2z9aA1 PRO 68 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 2z9aA1 PRO 68 HB3 0.00 0.15 0.14 -0.04 2.02 2.27 2z9aA1 PRO 68 HG2 -0.00 0.07 0.05 -0.04 2.03 2.11 2z9aA1 PRO 68 HG3 -0.01 0.07 -0.04 -0.04 2.03 2.01 2z9aA1 PRO 68 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2z9aA1 PRO 68 HD3 -0.01 0.58 0.12 -0.04 3.65 4.30 2z9aA1 GLU 69 H 0.00 0.16 -0.25 -0.55 8.60 7.97 2z9aA1 GLU 69 HA 0.01 0.14 0.53 -0.75 4.29 4.21 2z9aA1 GLU 69 HB2 0.01 0.05 0.04 -0.04 2.09 2.16 2z9aA1 GLU 69 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2z9aA1 GLU 69 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 2z9aA1 GLU 69 HG3 0.00 0.01 -0.35 -0.04 2.34 1.97 2z9aA1 LEU 70 H -0.00 0.17 -0.19 -0.55 8.37 7.81 2z9aA1 LEU 70 HA -0.01 0.10 0.50 -0.75 4.35 4.18 2z9aA1 LEU 70 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 2z9aA1 LEU 70 HB3 -0.01 0.11 0.12 -0.04 1.64 1.82 2z9aA1 LEU 70 HG -0.01 -0.01 0.03 -0.04 1.64 1.60 2z9aA1 LEU 70 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 2z9aA1 LEU 70 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 2z9aA1 VAL 71 H -0.01 0.37 -0.20 -0.55 8.24 7.85 2z9aA1 VAL 71 HA -0.03 0.12 0.59 -0.75 4.13 4.06 2z9aA1 VAL 71 HB -0.01 0.06 0.10 -0.04 2.12 2.22 2z9aA1 VAL 71 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 2z9aA1 VAL 71 HG23 -0.02 0.03 -0.00 -0.04 0.95 0.92 2z9aA1 CYS 72 H -0.01 0.34 -0.23 -0.55 8.50 8.05 2z9aA1 CYS 72 HA -0.01 0.08 0.38 -0.75 4.58 4.27 2z9aA1 CYS 72 HB2 0.01 0.09 0.09 -0.04 2.97 3.12 2z9aA1 CYS 72 HB3 0.02 -0.06 -0.08 -0.04 2.97 2.81 2z9aA1 SER 73 H -0.01 0.43 -0.34 -0.55 8.46 7.99 2z9aA1 SER 73 HA -0.00 -0.20 0.56 -0.75 4.49 4.10 2z9aA1 SER 73 HB2 -0.02 0.13 0.14 -0.04 3.95 4.16 2z9aA1 SER 73 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 2z9aA1 MET 74 H -0.07 0.35 -0.32 -0.55 8.47 7.89 2z9aA1 MET 74 HA -0.17 0.07 0.49 -0.75 4.52 4.15 2z9aA1 MET 74 HB2 -0.08 0.14 0.19 -0.04 2.15 2.36 2z9aA1 MET 74 HB3 -0.11 -0.02 -0.01 -0.04 2.03 1.86 2z9aA1 MET 74 HG2 -0.05 0.03 0.07 -0.04 2.63 2.64 2z9aA1 MET 74 HG3 -0.04 -0.02 0.06 -0.04 2.56 2.52 2z9aA1 MET 74 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.05 2z9aA1 LEU 75 H -0.13 0.25 -0.28 -0.55 8.37 7.66 2z9aA1 LEU 75 HA -0.20 0.11 0.59 -0.75 4.35 4.10 2z9aA1 LEU 75 HB2 -0.05 -0.01 0.08 -0.04 1.64 1.62 2z9aA1 LEU 75 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.63 2z9aA1 LEU 75 HG -0.07 0.08 -0.01 -0.04 1.64 1.60 2z9aA1 LEU 75 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2z9aA1 LEU 75 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2z9aA1 HIS 76 H -0.21 0.18 -0.71 -0.55 8.41 7.12 2z9aA1 HIS 76 HA 0.00 0.08 0.28 -0.75 4.63 4.24 2z9aA1 HIS 76 HB2 -0.02 0.12 0.21 -0.04 3.26 3.54 2z9aA1 HIS 76 HB3 -0.01 -0.07 0.16 -0.04 3.20 3.24 2z9aA1 HIS 76 HD2 -0.01 0.02 -0.15 -0.04 6.97 6.79 2z9aA1 HIS 76 HE1 -0.00 -0.06 0.02 -0.04 7.75 7.65 2z9aA1 LEU 77 H 0.01 0.61 0.05 -0.55 8.37 8.50 2z9aA1 LEU 77 HA 0.05 0.20 0.75 -0.75 4.35 4.59 2z9aA1 LEU 77 HB2 0.03 0.03 -0.02 -0.04 1.64 1.64 2z9aA1 LEU 77 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.56 2z9aA1 LEU 77 HG 0.01 0.16 -0.38 -0.04 1.64 1.39 2z9aA1 LEU 77 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2z9aA1 LEU 77 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2z9aA1 CYS 78 H 0.03 0.09 -0.18 -0.55 8.50 7.90 2z9aA1 CYS 78 HA 0.04 0.20 0.38 -0.75 4.58 4.45 2z9aA1 CYS 78 HB2 0.02 0.03 -0.09 -0.04 2.97 2.89 2z9aA1 CYS 78 HB3 0.02 0.02 0.03 -0.04 2.97 3.00