============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 16.714 19.112 31.292 -99.200 -91.000 TYR 10 0.840 18.409 31.018 27.210 -99.200 -91.000 HIS 24 0.900 2.987 33.761 23.299 -99.200 -91.000 TYR 32 0.840 3.448 27.957 35.518 -99.200 -91.000 PHE 39 1.000 -0.447 31.298 43.015 -99.200 -91.000 TYR 46 0.840 2.176 35.224 34.240 -99.200 -91.000 HIS 61 0.900 22.577 35.128 24.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8iA1 ILE 1 HA 0.02 -0.10 0.22 -0.75 4.18 3.58 2b8iA1 ILE 1 HB 0.01 0.07 -0.03 -0.04 1.89 1.91 2b8iA1 ILE 1 HG12 0.02 -0.00 -0.37 -0.04 1.49 1.09 2b8iA1 ILE 1 HG13 0.01 -0.06 -0.07 -0.04 1.21 1.05 2b8iA1 ILE 1 HG23 0.01 -0.00 0.02 -0.04 0.93 0.91 2b8iA1 ILE 1 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 2b8iA1 ARG 2 H 0.04 0.07 0.11 -0.55 8.46 8.13 2b8iA1 ARG 2 HA 0.03 0.22 0.62 -0.75 4.34 4.47 2b8iA1 ARG 2 HB2 0.07 -0.07 0.12 -0.04 1.90 1.99 2b8iA1 ARG 2 HB3 0.06 -0.04 0.13 -0.04 1.80 1.90 2b8iA1 ARG 2 HG2 0.03 0.07 0.01 -0.04 1.67 1.74 2b8iA1 ARG 2 HG3 0.04 0.05 0.05 -0.04 1.67 1.77 2b8iA1 ARG 2 HD2 0.04 0.01 0.04 -0.04 3.22 3.26 2b8iA1 ARG 2 HD3 0.03 -0.04 0.04 -0.04 3.22 3.21 2b8iA1 PRO 3 HA 0.03 0.11 0.41 -0.51 4.44 4.49 2b8iA1 PRO 3 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 2b8iA1 PRO 3 HB3 0.03 0.08 0.13 -0.04 2.02 2.23 2b8iA1 PRO 3 HG2 0.06 -0.03 0.09 -0.04 2.03 2.12 2b8iA1 PRO 3 HG3 0.03 0.09 0.10 -0.04 2.03 2.20 2b8iA1 PRO 3 HD2 0.04 0.08 0.26 -0.04 3.68 4.02 2b8iA1 PRO 3 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 2b8iA1 TYR 4 H 0.17 0.13 -0.33 -0.55 8.29 7.71 2b8iA1 TYR 4 HA -0.00 0.07 0.42 -0.75 4.56 4.29 2b8iA1 TYR 4 HB2 -0.00 0.02 0.06 -0.04 3.06 3.10 2b8iA1 TYR 4 HB3 0.00 0.05 -0.01 -0.04 2.98 2.98 2b8iA1 TYR 4 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.10 2b8iA1 TYR 4 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 2b8iA1 MET 5 H 0.05 0.42 -0.24 -0.55 8.47 8.16 2b8iA1 MET 5 HA -0.11 0.04 0.36 -0.75 4.52 4.07 2b8iA1 MET 5 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2b8iA1 MET 5 HB3 0.00 0.16 0.01 -0.04 2.03 2.15 2b8iA1 MET 5 HG2 -0.03 -0.06 -0.15 -0.04 2.63 2.36 2b8iA1 MET 5 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.52 2b8iA1 MET 5 HE3 0.02 0.01 0.02 -0.04 2.10 2.12 2b8iA1 LYS 6 H -0.02 0.33 -0.36 -0.55 8.42 7.81 2b8iA1 LYS 6 HA -0.01 0.07 0.41 -0.75 4.32 4.04 2b8iA1 LYS 6 HB2 0.01 0.05 0.05 -0.04 1.87 1.93 2b8iA1 LYS 6 HB3 0.00 0.15 0.12 -0.04 1.79 2.02 2b8iA1 LYS 6 HG2 0.04 -0.05 -0.26 -0.04 1.46 1.15 2b8iA1 LYS 6 HG3 0.04 -0.01 -0.05 -0.04 1.46 1.40 2b8iA1 LYS 6 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 2b8iA1 LYS 6 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 2b8iA1 LYS 6 HE2 0.01 0.08 0.02 -0.04 2.99 3.06 2b8iA1 LYS 6 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2b8iA1 ALA 7 H -0.09 0.29 -0.12 -0.55 8.40 7.93 2b8iA1 ALA 7 HA -0.06 0.01 0.39 -0.75 4.34 3.93 2b8iA1 ALA 7 HB3 -0.14 0.04 0.10 -0.04 1.41 1.36 2b8iA1 LEU 8 H -0.32 0.45 -0.26 -0.55 8.37 7.70 2b8iA1 LEU 8 HA -0.18 0.01 0.39 -0.75 4.35 3.82 2b8iA1 LEU 8 HB2 -0.47 0.04 0.06 -0.04 1.64 1.23 2b8iA1 LEU 8 HB3 -0.19 0.13 0.11 -0.04 1.64 1.65 2b8iA1 LEU 8 HG -0.10 -0.02 -0.14 -0.04 1.64 1.34 2b8iA1 LEU 8 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.78 2b8iA1 LEU 8 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 2b8iA1 ILE 9 H -0.08 0.58 -0.11 -0.55 8.25 8.09 2b8iA1 ILE 9 HA -0.08 0.01 0.42 -0.75 4.18 3.78 2b8iA1 ILE 9 HB -0.03 0.09 0.18 -0.04 1.89 2.10 2b8iA1 ILE 9 HG12 -0.07 -0.06 0.01 -0.04 1.49 1.32 2b8iA1 ILE 9 HG13 -0.07 0.14 0.10 -0.04 1.21 1.35 2b8iA1 ILE 9 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 2b8iA1 ILE 9 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 2b8iA1 TYR 10 H 0.08 0.68 -0.11 -0.55 8.29 8.39 2b8iA1 TYR 10 HA -0.05 -0.01 0.32 -0.75 4.56 4.07 2b8iA1 TYR 10 HB2 -0.04 0.08 0.10 -0.04 3.06 3.15 2b8iA1 TYR 10 HB3 -0.05 0.10 0.12 -0.04 2.98 3.10 2b8iA1 TYR 10 HD2 -0.03 0.03 -0.24 -0.04 7.15 6.87 2b8iA1 TYR 10 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 2b8iA1 GLU 11 H 0.08 0.64 -0.15 -0.55 8.60 8.63 2b8iA1 GLU 11 HA 0.11 -0.03 0.38 -0.75 4.29 3.99 2b8iA1 GLU 11 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2b8iA1 GLU 11 HB3 -0.02 0.14 0.13 -0.04 1.99 2.20 2b8iA1 GLU 11 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2b8iA1 GLU 11 HG3 -0.00 -0.02 -0.16 -0.04 2.34 2.12 2b8iA1 THR 12 H -0.04 0.53 -0.27 -0.55 8.28 7.95 2b8iA1 THR 12 HA -0.05 -0.00 0.44 -0.75 4.39 4.02 2b8iA1 THR 12 HB -0.10 0.12 0.14 -0.04 4.32 4.44 2b8iA1 THR 12 HG23 -0.11 -0.03 -0.08 -0.04 1.22 0.97 2b8iA1 LEU 13 H -0.10 0.60 -0.10 -0.55 8.37 8.23 2b8iA1 LEU 13 HA -0.14 0.03 0.42 -0.75 4.35 3.90 2b8iA1 LEU 13 HB2 -0.25 0.10 0.12 -0.04 1.64 1.57 2b8iA1 LEU 13 HB3 -0.18 -0.10 0.05 -0.04 1.64 1.37 2b8iA1 LEU 13 HG -0.15 0.24 -0.03 -0.04 1.64 1.67 2b8iA1 LEU 13 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 2b8iA1 LEU 13 HD23 -0.14 -0.00 -0.18 -0.04 0.89 0.52 2b8iA1 VAL 14 H -0.08 0.52 -0.17 -0.55 8.24 7.96 2b8iA1 VAL 14 HA -0.07 -0.02 0.36 -0.75 4.13 3.65 2b8iA1 VAL 14 HB 0.02 0.17 0.13 -0.04 2.12 2.40 2b8iA1 VAL 14 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2b8iA1 VAL 14 HG23 0.06 0.04 -0.01 -0.04 0.95 0.99 2b8iA1 ASN 15 H -0.04 0.48 -0.23 -0.55 8.53 8.20 2b8iA1 ASN 15 HA -0.01 0.01 0.40 -0.75 4.76 4.41 2b8iA1 ASN 15 HB2 -0.04 0.11 0.14 -0.04 2.88 3.05 2b8iA1 ASN 15 HB3 -0.01 -0.08 0.01 -0.04 2.79 2.67 2b8iA1 ASN 15 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.93 2b8iA1 ASN 15 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.62 2b8iA1 LEU 16 H -0.11 0.57 -0.12 -0.55 8.37 8.16 2b8iA1 LEU 16 HA -0.32 -0.02 0.41 -0.75 4.35 3.67 2b8iA1 LEU 16 HB2 -0.20 0.05 0.09 -0.04 1.64 1.54 2b8iA1 LEU 16 HB3 -0.41 -0.02 -0.13 -0.04 1.64 1.04 2b8iA1 LEU 16 HG -0.14 0.11 0.03 -0.04 1.64 1.59 2b8iA1 LEU 16 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.69 2b8iA1 LEU 16 HD23 -0.22 -0.03 0.02 -0.04 0.89 0.62 2b8iA1 ALA 17 H -0.10 0.45 -0.24 -0.55 8.40 7.96 2b8iA1 ALA 17 HA -0.05 0.20 0.57 -0.75 4.34 4.31 2b8iA1 ALA 17 HB3 -0.06 -0.05 0.16 -0.04 1.41 1.42 2b8iA1 ASN 18 H -0.01 0.23 -0.30 -0.55 8.53 7.90 2b8iA1 ASN 18 HA 0.02 0.21 1.04 -0.75 4.76 5.28 2b8iA1 ASN 18 HB2 0.00 0.05 0.05 -0.04 2.88 2.94 2b8iA1 ASN 18 HB3 0.01 -0.10 0.12 -0.04 2.79 2.78 2b8iA1 ASN 18 HD21 -0.01 -0.09 -0.07 -0.04 7.03 6.81 2b8iA1 ASN 18 HD22 -0.02 0.46 0.04 -0.04 7.74 8.18 2b8iA1 GLN 19 H 0.07 0.43 -0.02 -0.55 8.47 8.40 2b8iA1 GLN 19 HA 0.04 0.07 0.83 -0.75 4.36 4.55 2b8iA1 GLN 19 HB2 0.10 0.23 0.07 -0.04 2.15 2.52 2b8iA1 GLN 19 HB3 0.08 -0.12 0.03 -0.04 2.02 1.97 2b8iA1 GLN 19 HG2 0.03 -0.00 -0.00 -0.04 2.40 2.38 2b8iA1 GLN 19 HG3 0.03 -0.07 -0.01 -0.04 2.39 2.30 2b8iA1 GLN 19 HE21 0.01 -0.04 0.00 -0.04 6.97 6.91 2b8iA1 GLN 19 HE22 0.02 0.03 -0.10 -0.04 7.69 7.60 2b8iA1 ASP 20 H 0.03 0.06 0.14 -0.55 8.40 8.08 2b8iA1 ASP 20 HA -0.03 0.19 0.44 -0.75 4.63 4.47 2b8iA1 ASP 20 HB2 -0.01 0.06 0.17 -0.04 2.71 2.89 2b8iA1 ASP 20 HB3 -0.02 -0.11 0.14 -0.04 2.70 2.67 2b8iA1 PRO 21 HA -1.92 0.12 0.43 -0.51 4.44 2.56 2b8iA1 PRO 21 HB2 -0.19 -0.04 0.06 -0.04 2.28 2.07 2b8iA1 PRO 21 HB3 -0.29 0.06 0.14 -0.04 2.02 1.89 2b8iA1 PRO 21 HG2 -0.09 0.02 0.11 -0.04 2.03 2.03 2b8iA1 PRO 21 HG3 -0.15 0.21 0.15 -0.04 2.03 2.20 2b8iA1 PRO 21 HD2 -0.10 0.01 0.23 -0.04 3.68 3.78 2b8iA1 PRO 21 HD3 -0.07 0.29 0.26 -0.04 3.65 4.08 2b8iA1 GLU 22 H -0.13 0.08 -0.46 -0.55 8.60 7.53 2b8iA1 GLU 22 HA -0.06 0.06 0.37 -0.75 4.29 3.90 2b8iA1 GLU 22 HB2 -0.05 0.00 0.08 -0.04 2.09 2.08 2b8iA1 GLU 22 HB3 -0.03 0.01 0.00 -0.04 1.99 1.93 2b8iA1 GLU 22 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.29 2b8iA1 GLU 22 HG3 -0.01 -0.00 -0.06 -0.04 2.34 2.22 2b8iA1 GLN 23 H -0.04 0.55 -0.22 -0.55 8.47 8.22 2b8iA1 GLN 23 HA 0.03 0.16 0.91 -0.75 4.36 4.70 2b8iA1 GLN 23 HB2 0.04 -0.07 0.14 -0.04 2.15 2.23 2b8iA1 GLN 23 HB3 0.02 -0.01 0.01 -0.04 2.02 2.01 2b8iA1 GLN 23 HG2 0.10 0.24 -0.11 -0.04 2.40 2.58 2b8iA1 GLN 23 HG3 0.06 -0.02 -0.04 -0.04 2.39 2.34 2b8iA1 GLN 23 HE21 0.01 -0.02 0.06 -0.04 6.97 6.99 2b8iA1 GLN 23 HE22 0.03 0.03 0.03 -0.04 7.69 7.74 2b8iA1 HIS 24 H 0.03 0.56 -0.25 -0.55 8.41 8.21 2b8iA1 HIS 24 HA 0.01 0.06 0.40 -0.75 4.63 4.34 2b8iA1 HIS 24 HB2 0.02 0.10 0.18 -0.04 3.26 3.52 2b8iA1 HIS 24 HB3 0.02 -0.04 0.02 -0.04 3.20 3.17 2b8iA1 HIS 24 HD2 -0.00 -0.14 -0.23 -0.04 6.97 6.56 2b8iA1 HIS 24 HE1 -0.01 0.11 0.14 -0.04 7.75 7.95 2b8iA1 ALA 25 H 0.11 0.25 -0.13 -0.55 8.40 8.09 2b8iA1 ALA 25 HA 0.11 0.06 0.38 -0.75 4.34 4.15 2b8iA1 ALA 25 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 2b8iA1 THR 26 H 0.06 0.17 -0.27 -0.55 8.28 7.69 2b8iA1 THR 26 HA 0.05 0.04 0.47 -0.75 4.39 4.21 2b8iA1 THR 26 HB 0.04 0.11 0.09 -0.04 4.32 4.52 2b8iA1 THR 26 HG23 0.03 0.00 -0.07 -0.04 1.22 1.14 2b8iA1 ILE 27 H 0.06 0.56 -0.12 -0.55 8.25 8.20 2b8iA1 ILE 27 HA 0.01 0.01 0.42 -0.75 4.18 3.86 2b8iA1 ILE 27 HB 0.02 0.11 0.16 -0.04 1.89 2.14 2b8iA1 ILE 27 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.40 2b8iA1 ILE 27 HG13 0.06 0.18 0.03 -0.04 1.21 1.43 2b8iA1 ILE 27 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2b8iA1 ILE 27 HD13 0.07 -0.03 -0.22 -0.04 0.88 0.67 2b8iA1 ARG 28 H 0.04 0.63 -0.13 -0.55 8.46 8.45 2b8iA1 ARG 28 HA -0.10 0.03 0.44 -0.75 4.34 3.96 2b8iA1 ARG 28 HB2 0.12 0.10 0.16 -0.04 1.90 2.24 2b8iA1 ARG 28 HB3 0.12 -0.07 -0.03 -0.04 1.80 1.78 2b8iA1 ARG 28 HG2 -0.03 -0.05 0.00 -0.04 1.67 1.55 2b8iA1 ARG 28 HG3 0.04 0.22 0.03 -0.04 1.67 1.92 2b8iA1 ARG 28 HD2 0.31 -0.07 -0.07 -0.04 3.22 3.34 2b8iA1 ARG 28 HD3 0.09 0.06 -0.13 -0.04 3.22 3.20 2b8iA1 GLN 29 H 0.10 0.60 -0.01 -0.55 8.47 8.61 2b8iA1 GLN 29 HA 0.36 0.00 0.40 -0.75 4.36 4.36 2b8iA1 GLN 29 HB2 0.12 0.05 0.13 -0.04 2.15 2.41 2b8iA1 GLN 29 HB3 0.08 0.05 0.11 -0.04 2.02 2.23 2b8iA1 GLN 29 HG2 0.07 -0.00 -0.01 -0.04 2.40 2.42 2b8iA1 GLN 29 HG3 0.09 -0.01 -0.10 -0.04 2.39 2.33 2b8iA1 GLN 29 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 2b8iA1 GLN 29 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 2b8iA1 ASN 30 H 0.04 0.52 -0.35 -0.55 8.53 8.20 2b8iA1 ASN 30 HA 0.04 -0.00 0.39 -0.75 4.76 4.44 2b8iA1 ASN 30 HB2 0.02 0.05 0.12 -0.04 2.88 3.04 2b8iA1 ASN 30 HB3 0.00 0.18 0.16 -0.04 2.79 3.10 2b8iA1 ASN 30 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2b8iA1 ASN 30 HD22 0.03 -0.03 0.08 -0.04 7.74 7.78 2b8iA1 LEU 31 H -0.06 0.46 -0.14 -0.55 8.37 8.08 2b8iA1 LEU 31 HA -0.05 0.01 0.41 -0.75 4.35 3.97 2b8iA1 LEU 31 HB2 -0.12 0.02 0.11 -0.04 1.64 1.61 2b8iA1 LEU 31 HB3 -0.26 0.16 0.14 -0.04 1.64 1.63 2b8iA1 LEU 31 HG -0.19 -0.02 -0.25 -0.04 1.64 1.14 2b8iA1 LEU 31 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 2b8iA1 LEU 31 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.61 2b8iA1 TYR 32 H -0.03 0.42 -0.28 -0.55 8.29 7.85 2b8iA1 TYR 32 HA 0.01 -0.02 0.44 -0.75 4.56 4.24 2b8iA1 TYR 32 HB2 0.02 0.16 0.19 -0.04 3.06 3.40 2b8iA1 TYR 32 HB3 0.02 -0.05 0.01 -0.04 2.98 2.92 2b8iA1 TYR 32 HD2 0.02 -0.04 -0.08 -0.04 7.15 7.01 2b8iA1 TYR 32 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.79 2b8iA1 GLU 33 H 0.12 0.53 -0.16 -0.55 8.60 8.55 2b8iA1 GLU 33 HA 0.08 -0.01 0.44 -0.75 4.29 4.05 2b8iA1 GLU 33 HB2 0.05 0.18 0.20 -0.04 2.09 2.48 2b8iA1 GLU 33 HB3 0.05 -0.05 0.03 -0.04 1.99 1.97 2b8iA1 GLU 33 HG2 0.08 0.23 0.06 -0.04 2.34 2.67 2b8iA1 GLU 33 HG3 0.05 -0.06 0.00 -0.04 2.34 2.28 2b8iA1 GLN 34 H 0.04 0.38 -0.21 -0.55 8.47 8.13 2b8iA1 GLN 34 HA 0.04 0.03 0.43 -0.75 4.36 4.11 2b8iA1 GLN 34 HB2 0.01 0.09 0.11 -0.04 2.15 2.31 2b8iA1 GLN 34 HB3 0.03 -0.08 0.03 -0.04 2.02 1.96 2b8iA1 GLN 34 HG2 0.03 -0.06 0.00 -0.04 2.40 2.33 2b8iA1 GLN 34 HG3 0.02 0.34 0.08 -0.04 2.39 2.79 2b8iA1 GLN 34 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2b8iA1 GLN 34 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 2b8iA1 LEU 35 H 0.05 0.37 -0.19 -0.55 8.37 8.05 2b8iA1 LEU 35 HA 0.04 0.13 0.76 -0.75 4.35 4.53 2b8iA1 LEU 35 HB2 0.07 -0.01 0.05 -0.04 1.64 1.71 2b8iA1 LEU 35 HB3 0.04 -0.05 0.00 -0.04 1.64 1.60 2b8iA1 LEU 35 HG -0.01 0.25 0.03 -0.04 1.64 1.87 2b8iA1 LEU 35 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 2b8iA1 LEU 35 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 2b8iA1 ASP 36 H 0.08 0.47 -0.06 -0.55 8.40 8.34 2b8iA1 ASP 36 HA 0.06 0.02 0.34 -0.75 4.63 4.29 2b8iA1 ASP 36 HB2 0.04 0.08 -0.07 -0.04 2.71 2.71 2b8iA1 ASP 36 HB3 0.04 0.09 -0.04 -0.04 2.70 2.75 2b8iA1 LEU 37 H 0.09 0.04 -0.08 -0.55 8.37 7.88 2b8iA1 LEU 37 HA 0.04 0.24 0.74 -0.75 4.35 4.62 2b8iA1 LEU 37 HB2 0.10 -0.09 -0.03 -0.04 1.64 1.58 2b8iA1 LEU 37 HB3 0.04 -0.00 -0.02 -0.04 1.64 1.62 2b8iA1 LEU 37 HG 0.04 0.04 -0.02 -0.04 1.64 1.66 2b8iA1 LEU 37 HD13 0.05 -0.02 -0.28 -0.04 0.93 0.64 2b8iA1 LEU 37 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.77 2b8iA1 PRO 38 HA 0.05 0.11 0.48 -0.51 4.44 4.57 2b8iA1 PRO 38 HB2 0.04 -0.15 0.05 -0.04 2.28 2.17 2b8iA1 PRO 38 HB3 0.04 0.06 0.14 -0.04 2.02 2.23 2b8iA1 PRO 38 HG2 0.03 0.08 0.11 -0.04 2.03 2.21 2b8iA1 PRO 38 HG3 0.03 0.12 0.10 -0.04 2.03 2.24 2b8iA1 PRO 38 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2b8iA1 PRO 38 HD3 0.03 0.28 0.28 -0.04 3.65 4.20 2b8iA1 PHE 39 H 0.17 0.19 0.18 -0.55 8.34 8.32 2b8iA1 PHE 39 HA -0.07 0.10 0.34 -0.75 4.62 4.24 2b8iA1 PHE 39 HB2 -0.05 0.07 0.14 -0.04 3.15 3.27 2b8iA1 PHE 39 HB3 -0.03 -0.02 0.13 -0.04 3.06 3.10 2b8iA1 PHE 39 HD2 -0.07 0.01 -0.07 -0.04 7.28 7.10 2b8iA1 PHE 39 HE2 -0.07 0.03 -0.04 -0.04 7.38 7.25 2b8iA1 PHE 39 HZ -0.06 0.03 -0.03 -0.04 7.32 7.22 2b8iA1 ASP 40 H 0.10 0.11 -0.17 -0.55 8.40 7.89 2b8iA1 ASP 40 HA -0.14 0.07 0.37 -0.75 4.63 4.18 2b8iA1 ASP 40 HB2 0.01 0.07 0.03 -0.04 2.71 2.77 2b8iA1 ASP 40 HB3 0.07 -0.00 0.09 -0.04 2.70 2.82 2b8iA1 LYS 41 H -0.03 0.19 -0.25 -0.55 8.42 7.78 2b8iA1 LYS 41 HA -0.03 0.12 0.53 -0.75 4.32 4.19 2b8iA1 LYS 41 HB2 0.01 0.07 0.07 -0.04 1.87 1.98 2b8iA1 LYS 41 HB3 0.01 0.02 0.02 -0.04 1.79 1.81 2b8iA1 LYS 41 HG2 0.00 0.08 -0.01 -0.04 1.46 1.50 2b8iA1 LYS 41 HG3 0.01 -0.13 0.02 -0.04 1.46 1.32 2b8iA1 LYS 41 HD2 0.02 -0.04 0.08 -0.04 1.69 1.71 2b8iA1 LYS 41 HD3 0.01 0.08 0.09 -0.04 1.68 1.82 2b8iA1 LYS 41 HE2 0.01 -0.11 0.03 -0.04 2.99 2.89 2b8iA1 LYS 41 HE3 0.01 0.09 0.06 -0.04 2.99 3.12 2b8iA1 GLN 42 H -0.10 0.46 -0.18 -0.55 8.47 8.10 2b8iA1 GLN 42 HA 0.21 0.03 0.39 -0.75 4.36 4.23 2b8iA1 GLN 42 HB2 -0.32 0.09 0.12 -0.04 2.15 2.00 2b8iA1 GLN 42 HB3 -0.44 -0.05 -0.04 -0.04 2.02 1.45 2b8iA1 GLN 42 HG2 0.04 -0.05 -0.02 -0.04 2.40 2.32 2b8iA1 GLN 42 HG3 -0.02 0.14 -0.28 -0.04 2.39 2.19 2b8iA1 GLN 42 HE21 -0.32 -0.01 -0.03 -0.04 6.97 6.56 2b8iA1 GLN 42 HE22 -1.22 -0.04 -0.02 -0.04 7.69 6.37 2b8iA1 LEU 43 H -0.42 0.63 -0.19 -0.55 8.37 7.85 2b8iA1 LEU 43 HA -0.15 -0.01 0.40 -0.75 4.35 3.84 2b8iA1 LEU 43 HB2 -0.87 0.01 0.09 -0.04 1.64 0.83 2b8iA1 LEU 43 HB3 -0.31 0.18 0.12 -0.04 1.64 1.60 2b8iA1 LEU 43 HG -0.05 -0.01 -0.13 -0.04 1.64 1.41 2b8iA1 LEU 43 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.86 2b8iA1 LEU 43 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 2b8iA1 ALA 44 H -0.07 0.37 -0.25 -0.55 8.40 7.90 2b8iA1 ALA 44 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2b8iA1 ALA 44 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 2b8iA1 LEU 45 H 0.04 0.58 -0.18 -0.55 8.37 8.26 2b8iA1 LEU 45 HA -0.00 0.02 0.41 -0.75 4.35 4.03 2b8iA1 LEU 45 HB2 0.04 0.06 0.08 -0.04 1.64 1.78 2b8iA1 LEU 45 HB3 0.15 0.14 0.18 -0.04 1.64 2.08 2b8iA1 LEU 45 HG -0.08 -0.07 -0.19 -0.04 1.64 1.26 2b8iA1 LEU 45 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.82 2b8iA1 LEU 45 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.69 2b8iA1 TYR 46 H 0.20 0.62 -0.15 -0.55 8.29 8.41 2b8iA1 TYR 46 HA 0.02 -0.09 0.49 -0.75 4.56 4.23 2b8iA1 TYR 46 HB2 0.17 0.05 0.09 -0.04 3.06 3.34 2b8iA1 TYR 46 HB3 0.01 0.11 0.19 -0.04 2.98 3.26 2b8iA1 TYR 46 HD2 0.07 0.03 -0.09 -0.04 7.15 7.12 2b8iA1 TYR 46 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 2b8iA1 ALA 47 H 0.12 0.74 0.02 -0.55 8.40 8.74 2b8iA1 ALA 47 HA -0.06 -0.00 0.36 -0.75 4.34 3.89 2b8iA1 ALA 47 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 2b8iA1 GLY 48 H -0.03 0.49 -0.21 -0.55 8.43 8.13 2b8iA1 GLY 48 HA2 -0.05 0.12 0.69 -0.51 4.01 4.27 2b8iA1 GLY 48 HA3 -0.04 0.04 0.31 -0.51 4.01 3.80 2b8iA1 ALA 49 H -0.11 0.23 -0.20 -0.55 8.40 7.77 2b8iA1 ALA 49 HA -0.11 0.15 0.93 -0.75 4.34 4.56 2b8iA1 ALA 49 HB3 -0.09 0.03 -0.08 -0.04 1.41 1.22 2b8iA1 LEU 50 H -0.15 0.53 0.32 -0.55 8.37 8.53 2b8iA1 LEU 50 HA -0.17 0.05 0.44 -0.75 4.35 3.92 2b8iA1 LEU 50 HB2 -0.12 -0.03 0.16 -0.04 1.64 1.60 2b8iA1 LEU 50 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 2b8iA1 LEU 50 HG -0.10 0.12 -0.16 -0.04 1.64 1.47 2b8iA1 LEU 50 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.57 2b8iA1 LEU 50 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 2b8iA1 GLY 51 H -0.59 0.81 0.13 -0.55 8.43 8.24 2b8iA1 GLY 51 HA2 -0.44 -0.00 0.38 -0.51 4.01 3.44 2b8iA1 GLY 51 HA3 -0.65 0.10 0.26 -0.51 4.01 3.21 2b8iA1 PRO 52 HA -0.09 0.04 0.35 -0.51 4.44 4.23 2b8iA1 PRO 52 HB2 -0.10 0.07 -0.09 -0.04 2.28 2.11 2b8iA1 PRO 52 HB3 -0.08 0.01 -0.05 -0.04 2.02 1.86 2b8iA1 PRO 52 HG2 -0.10 0.18 -0.24 -0.04 2.03 1.83 2b8iA1 PRO 52 HG3 -0.09 0.02 -0.05 -0.04 2.03 1.87 2b8iA1 PRO 52 HD2 -0.19 -0.06 -0.56 -0.04 3.68 2.83 2b8iA1 PRO 52 HD3 -0.24 0.18 -0.05 -0.04 3.65 3.50 2b8iA1 ALA 53 H -0.15 0.61 -0.31 -0.55 8.40 8.01 2b8iA1 ALA 53 HA -0.11 -0.17 0.44 -0.75 4.34 3.75 2b8iA1 ALA 53 HB3 -0.15 0.05 0.13 -0.04 1.41 1.39 2b8iA1 SER 54 H -0.15 0.49 -0.21 -0.55 8.46 8.04 2b8iA1 SER 54 HA -0.26 0.13 0.45 -0.75 4.49 4.06 2b8iA1 SER 54 HB2 -0.05 0.08 0.15 -0.04 3.95 4.10 2b8iA1 SER 54 HB3 0.09 -0.09 0.06 -0.04 3.93 3.95 2b8iA1 SER 55 H -0.06 0.42 -0.18 -0.55 8.46 8.10 2b8iA1 SER 55 HA 0.03 0.08 0.55 -0.75 4.49 4.40 2b8iA1 SER 55 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 2b8iA1 SER 55 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 2b8iA1 GLY 56 H -0.03 0.25 -0.58 -0.55 8.43 7.52 2b8iA1 GLY 56 HA2 -0.02 0.04 0.24 -0.51 4.01 3.77 2b8iA1 GLY 56 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 2b8iA1 LYS 57 H -0.04 0.58 0.01 -0.55 8.42 8.41 2b8iA1 LYS 57 HA -0.02 0.19 0.72 -0.75 4.32 4.46 2b8iA1 LYS 57 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.78 2b8iA1 LYS 57 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 2b8iA1 LYS 57 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.33 2b8iA1 LYS 57 HG3 -0.03 0.03 -0.22 -0.04 1.46 1.20 2b8iA1 LYS 57 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 2b8iA1 LYS 57 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2b8iA1 LYS 57 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2b8iA1 LYS 57 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2b8iA1 LEU 58 H -0.05 0.09 -0.27 -0.55 8.37 7.59 2b8iA1 LEU 58 HA -0.05 0.15 0.74 -0.75 4.35 4.44 2b8iA1 LEU 58 HB2 -0.09 0.05 0.06 -0.04 1.64 1.62 2b8iA1 LEU 58 HB3 -0.09 -0.10 0.07 -0.04 1.64 1.48 2b8iA1 LEU 58 HG -0.08 0.05 -0.27 -0.04 1.64 1.29 2b8iA1 LEU 58 HD13 -0.07 0.06 -0.42 -0.04 0.93 0.47 2b8iA1 LEU 58 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 2b8iA1 GLU 59 H -0.07 0.17 0.06 -0.55 8.60 8.21 2b8iA1 GLU 59 HA -0.04 0.04 0.30 -0.75 4.29 3.83 2b8iA1 GLU 59 HB2 -0.02 0.23 -0.15 -0.04 2.09 2.11 2b8iA1 GLU 59 HB3 -0.01 -0.00 0.15 -0.04 1.99 2.08 2b8iA1 GLU 59 HG2 -0.02 0.11 0.12 -0.04 2.34 2.51 2b8iA1 GLU 59 HG3 -0.04 -0.23 -0.19 -0.04 2.34 1.85 2b8iA1 ASN 60 H -0.03 -0.02 -0.94 -0.55 8.53 7.00 2b8iA1 ASN 60 HA 0.02 0.24 0.92 -0.75 4.76 5.18 2b8iA1 ASN 60 HB2 -0.00 0.26 -0.07 -0.04 2.88 3.02 2b8iA1 ASN 60 HB3 -0.00 -0.16 0.01 -0.04 2.79 2.60 2b8iA1 ASN 60 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2b8iA1 ASN 60 HD22 0.01 0.13 0.00 -0.04 7.74 7.84 2b8iA1 HIS 61 H 0.13 0.25 0.11 -0.55 8.41 8.36 2b8iA1 HIS 61 HA 0.05 0.10 0.33 -0.75 4.63 4.35 2b8iA1 HIS 61 HB2 0.04 0.08 0.14 -0.04 3.26 3.48 2b8iA1 HIS 61 HB3 0.02 -0.07 0.16 -0.04 3.20 3.27 2b8iA1 HIS 61 HD2 0.03 0.02 0.01 -0.04 6.97 6.98 2b8iA1 HIS 61 HE1 0.06 0.02 -0.03 -0.04 7.75 7.75 2b8iA1 GLU 62 H 0.02 0.13 -0.07 -0.55 8.60 8.14 2b8iA1 GLU 62 HA -0.11 0.09 0.39 -0.75 4.29 3.91 2b8iA1 GLU 62 HB2 -0.07 0.02 0.10 -0.04 2.09 2.09 2b8iA1 GLU 62 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 2b8iA1 GLU 62 HG2 -0.04 0.04 -0.04 -0.04 2.34 2.27 2b8iA1 GLU 62 HG3 -0.04 0.01 -0.16 -0.04 2.34 2.11 2b8iA1 ALA 63 H -0.01 0.06 -0.24 -0.55 8.40 7.67 2b8iA1 ALA 63 HA -0.03 0.08 0.42 -0.75 4.34 4.05 2b8iA1 ALA 63 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2b8iA1 ILE 64 H -0.04 0.75 -0.17 -0.55 8.25 8.25 2b8iA1 ILE 64 HA -0.16 0.04 0.50 -0.75 4.18 3.81 2b8iA1 ILE 64 HB -0.16 0.11 0.08 -0.04 1.89 1.88 2b8iA1 ILE 64 HG12 -0.17 -0.04 -0.03 -0.04 1.49 1.21 2b8iA1 ILE 64 HG13 -0.09 -0.01 -0.08 -0.04 1.21 0.99 2b8iA1 ILE 64 HG23 -0.80 -0.01 -0.15 -0.04 0.93 -0.07 2b8iA1 ILE 64 HD13 -0.15 -0.00 -0.22 -0.04 0.88 0.47 2b8iA1 SER 65 H 0.02 0.68 0.01 -0.55 8.46 8.63 2b8iA1 SER 65 HA 0.13 -0.01 0.42 -0.75 4.49 4.28 2b8iA1 SER 65 HB2 0.27 0.00 0.12 -0.04 3.95 4.30 2b8iA1 SER 65 HB3 0.03 0.08 0.16 -0.04 3.93 4.17 2b8iA1 ASN 66 H -0.02 0.51 -0.23 -0.55 8.53 8.25 2b8iA1 ASN 66 HA -0.01 0.01 0.46 -0.75 4.76 4.47 2b8iA1 ASN 66 HB2 -0.03 0.10 0.14 -0.04 2.88 3.06 2b8iA1 ASN 66 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 2b8iA1 ASN 66 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.92 2b8iA1 ASN 66 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.67 2b8iA1 ALA 67 H -0.06 0.44 -0.15 -0.55 8.40 8.08 2b8iA1 ALA 67 HA -0.05 0.06 0.48 -0.75 4.34 4.07 2b8iA1 ALA 67 HB3 -0.09 0.05 0.19 -0.04 1.41 1.52 2b8iA1 VAL 68 H -0.07 0.60 -0.09 -0.55 8.24 8.13 2b8iA1 VAL 68 HA -0.04 -0.00 0.35 -0.75 4.13 3.68 2b8iA1 VAL 68 HB 0.05 0.08 0.15 -0.04 2.12 2.37 2b8iA1 VAL 68 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.88 2b8iA1 VAL 68 HG23 -0.13 0.05 -0.01 -0.04 0.95 0.82 2b8iA1 ASP 69 H 0.01 0.61 -0.09 -0.55 8.40 8.39 2b8iA1 ASP 69 HA 0.01 -0.01 0.39 -0.75 4.63 4.26 2b8iA1 ASP 69 HB2 0.01 0.08 0.15 -0.04 2.71 2.91 2b8iA1 ASP 69 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65 2b8iA1 SER 70 H -0.01 0.56 -0.24 -0.55 8.46 8.22 2b8iA1 SER 70 HA -0.01 0.01 0.45 -0.75 4.49 4.19 2b8iA1 SER 70 HB2 -0.02 0.13 0.19 -0.04 3.95 4.20 2b8iA1 SER 70 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 2b8iA1 VAL 71 H -0.02 0.69 -0.02 -0.55 8.24 8.33 2b8iA1 VAL 71 HA -0.01 0.02 0.42 -0.75 4.13 3.81 2b8iA1 VAL 71 HB -0.03 0.10 0.10 -0.04 2.12 2.25 2b8iA1 VAL 71 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.69 2b8iA1 VAL 71 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.84 2b8iA1 VAL 72 H -0.01 0.63 -0.16 -0.55 8.24 8.15 2b8iA1 VAL 72 HA -0.00 -0.02 0.32 -0.75 4.13 3.68 2b8iA1 VAL 72 HB 0.00 0.12 0.11 -0.04 2.12 2.31 2b8iA1 VAL 72 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2b8iA1 VAL 72 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 2b8iA1 GLN 73 H -0.00 0.43 -0.30 -0.55 8.47 8.05 2b8iA1 GLN 73 HA 0.00 -0.02 0.41 -0.75 4.36 3.99 2b8iA1 GLN 73 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 2b8iA1 GLN 73 HB3 -0.00 0.16 0.17 -0.04 2.02 2.31 2b8iA1 GLN 73 HG2 0.00 0.03 -0.11 -0.04 2.40 2.28 2b8iA1 GLN 73 HG3 0.00 -0.05 0.05 -0.04 2.39 2.35 2b8iA1 GLN 73 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 2b8iA1 GLN 73 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2b8iA1 LEU 74 H -0.00 0.36 -0.20 -0.55 8.37 7.97 2b8iA1 LEU 74 HA -0.00 0.03 0.46 -0.75 4.35 4.09 2b8iA1 LEU 74 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 2b8iA1 LEU 74 HB3 -0.00 -0.10 0.01 -0.04 1.64 1.51 2b8iA1 LEU 74 HG -0.01 0.16 0.07 -0.04 1.64 1.82 2b8iA1 LEU 74 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 2b8iA1 LEU 74 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 2b8iA1 LEU 75 H 0.00 0.46 -0.18 -0.55 8.37 8.11 2b8iA1 LEU 75 HA 0.01 -0.06 0.45 -0.75 4.35 4.00 2b8iA1 LEU 75 HB2 0.00 0.11 0.10 -0.04 1.64 1.82 2b8iA1 LEU 75 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 2b8iA1 LEU 75 HG -0.00 0.17 -0.03 -0.04 1.64 1.74 2b8iA1 LEU 75 HD13 -0.00 -0.04 -0.11 -0.04 0.93 0.73 2b8iA1 LEU 75 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2b8iA1 GLU 76 H 0.00 0.35 -0.40 -0.55 8.60 8.01 2b8iA1 GLU 76 HA 0.01 0.08 0.81 -0.75 4.29 4.44 2b8iA1 GLU 76 HB2 0.01 -0.12 0.04 -0.04 2.09 1.98 2b8iA1 GLU 76 HB3 0.01 -0.00 0.03 -0.04 1.99 1.98 2b8iA1 GLU 76 HG2 0.00 0.26 0.27 -0.04 2.34 2.84 2b8iA1 GLU 76 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 2b8iA1 ILE 77 H 0.01 0.14 0.06 -0.55 8.25 7.91 2b8iA1 ILE 77 HA 0.01 0.31 0.76 -0.75 4.18 4.50 2b8iA1 ILE 77 HB 0.01 -0.03 0.06 -0.04 1.89 1.88 2b8iA1 ILE 77 HG12 0.01 0.15 -0.22 -0.04 1.49 1.39 2b8iA1 ILE 77 HG13 0.01 0.03 -0.50 -0.04 1.21 0.71 2b8iA1 ILE 77 HG23 0.01 -0.01 0.04 -0.04 0.93 0.92 2b8iA1 ILE 77 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78