============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 26 0.900 42.123 39.353 24.117 -99.200 -91.000 PHE 32 1.000 43.451 54.580 25.934 -99.200 -91.000 PHE 36 1.000 34.578 44.330 20.687 -99.200 -91.000 PHE 45 1.000 33.842 42.597 14.582 -99.200 -91.000 PHE 54 1.000 32.274 54.934 15.134 -99.200 -91.000 TYR 62 0.840 22.297 50.639 15.331 -99.200 -91.000 PHE 67 1.000 29.587 43.627 19.247 -99.200 -91.000 HIS 70 0.900 21.383 49.989 25.582 -99.200 -91.000 TYR 72 0.840 23.676 51.234 32.579 -99.200 -91.000 TYR 88 0.840 31.457 44.990 25.671 -99.200 -91.000 PHE 95 1.000 49.600 57.675 36.168 -99.200 -91.000 PHE 108 1.000 23.245 53.977 23.215 -99.200 -91.000 HIS 112 0.900 29.426 51.778 13.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wb1G1 LYS 5 HA 0.00 -0.04 0.16 -0.75 4.32 3.69 2wb1G1 LYS 5 HB2 0.01 0.01 0.03 -0.04 1.87 1.87 2wb1G1 LYS 5 HB3 0.00 -0.03 -0.12 -0.04 1.79 1.60 2wb1G1 LYS 5 HG2 -0.00 -0.09 0.04 -0.04 1.46 1.37 2wb1G1 LYS 5 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 2wb1G1 LYS 5 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2wb1G1 LYS 5 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2wb1G1 LYS 5 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2wb1G1 LYS 5 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2wb1G1 ALA 6 H -0.00 0.11 0.02 -0.55 8.40 7.98 2wb1G1 ALA 6 HA -0.01 0.20 0.82 -0.75 4.34 4.59 2wb1G1 ALA 6 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 2wb1G1 GLN 7 H -0.01 0.41 -0.01 -0.55 8.47 8.32 2wb1G1 GLN 7 HA -0.01 0.15 0.79 -0.75 4.36 4.54 2wb1G1 GLN 7 HB2 -0.00 0.02 -0.10 -0.04 2.15 2.03 2wb1G1 GLN 7 HB3 -0.00 0.00 -0.03 -0.04 2.02 1.95 2wb1G1 GLN 7 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 2wb1G1 GLN 7 HG3 -0.00 0.06 -0.58 -0.04 2.39 1.82 2wb1G1 GLN 7 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 2wb1G1 GLN 7 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.61 2wb1G1 GLU 8 H -0.01 0.27 0.16 -0.55 8.60 8.48 2wb1G1 GLU 8 HA 0.01 0.10 0.78 -0.75 4.29 4.42 2wb1G1 GLU 8 HB2 0.01 0.02 -0.33 -0.04 2.09 1.75 2wb1G1 GLU 8 HB3 0.01 0.01 -0.08 -0.04 1.99 1.88 2wb1G1 GLU 8 HG2 0.07 0.02 -0.26 -0.04 2.34 2.13 2wb1G1 GLU 8 HG3 0.07 -0.06 -0.06 -0.04 2.34 2.25 2wb1G1 ILE 9 H 0.00 0.23 0.05 -0.55 8.25 7.99 2wb1G1 ILE 9 HA -0.07 0.15 0.97 -0.75 4.18 4.48 2wb1G1 ILE 9 HB -0.03 0.16 0.27 -0.04 1.89 2.25 2wb1G1 ILE 9 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 2wb1G1 ILE 9 HG13 -0.02 -0.13 -0.28 -0.04 1.21 0.73 2wb1G1 ILE 9 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.65 2wb1G1 ILE 9 HD13 -0.02 0.04 -0.04 -0.04 0.88 0.82 2wb1G1 ILE 10 H -0.12 0.22 0.14 -0.55 8.25 7.94 2wb1G1 ILE 10 HA -0.36 0.20 0.94 -0.75 4.18 4.20 2wb1G1 ILE 10 HB -0.16 -0.01 0.10 -0.04 1.89 1.78 2wb1G1 ILE 10 HG12 -0.10 -0.02 -0.17 -0.04 1.49 1.15 2wb1G1 ILE 10 HG13 -0.11 0.02 -0.07 -0.04 1.21 1.02 2wb1G1 ILE 10 HG23 -0.41 0.00 -0.11 -0.04 0.93 0.37 2wb1G1 ILE 10 HD13 -0.18 0.02 -0.23 -0.04 0.88 0.45 2wb1G1 LEU 11 H -0.22 0.49 0.27 -0.55 8.37 8.36 2wb1G1 LEU 11 HA -0.12 0.19 0.83 -0.75 4.35 4.49 2wb1G1 LEU 11 HB2 -0.08 0.06 0.16 -0.04 1.64 1.73 2wb1G1 LEU 11 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.54 2wb1G1 LEU 11 HG -0.19 0.05 0.04 -0.04 1.64 1.49 2wb1G1 LEU 11 HD13 -0.16 -0.02 -0.19 -0.04 0.93 0.53 2wb1G1 LEU 11 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 2wb1G1 SER 12 H -0.05 0.20 0.11 -0.55 8.46 8.18 2wb1G1 SER 12 HA -0.01 0.21 0.86 -0.75 4.49 4.79 2wb1G1 SER 12 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 2wb1G1 SER 12 HB3 -0.05 0.01 -0.02 -0.04 3.93 3.83 2wb1G1 CYS 13 H 0.03 0.35 0.18 -0.55 8.50 8.51 2wb1G1 CYS 13 HA 0.02 0.16 0.93 -0.75 4.58 4.94 2wb1G1 CYS 13 HB2 0.01 0.02 -0.12 -0.04 2.97 2.84 2wb1G1 CYS 13 HB3 0.01 0.12 -0.15 -0.04 2.97 2.92 2wb1G1 GLU 14 H 0.02 0.46 0.22 -0.55 8.60 8.76 2wb1G1 GLU 14 HA 0.05 0.35 0.73 -0.75 4.29 4.67 2wb1G1 GLU 14 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 2wb1G1 GLU 14 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.95 2wb1G1 GLU 14 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 2wb1G1 GLU 14 HG3 0.03 0.13 -0.54 -0.04 2.34 1.92 2wb1G1 ILE 15 H 0.05 -0.05 0.21 -0.55 8.25 7.90 2wb1G1 ILE 15 HA 0.00 0.07 0.59 -0.75 4.18 4.09 2wb1G1 ILE 15 HB 0.05 -0.02 -0.15 -0.04 1.89 1.73 2wb1G1 ILE 15 HG12 -0.03 -0.02 -0.21 -0.04 1.49 1.19 2wb1G1 ILE 15 HG13 0.05 0.02 -0.04 -0.04 1.21 1.20 2wb1G1 ILE 15 HG23 0.02 0.02 -0.17 -0.04 0.93 0.75 2wb1G1 ILE 15 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 2wb1G1 ASN 16 H 0.03 0.86 0.49 -0.55 8.53 9.36 2wb1G1 ASN 16 HA 0.02 0.08 0.76 -0.75 4.76 4.87 2wb1G1 ASN 16 HB2 0.04 -0.06 0.24 -0.04 2.88 3.06 2wb1G1 ASN 16 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.77 2wb1G1 ASN 16 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.86 2wb1G1 ASN 16 HD22 0.01 0.01 -0.11 -0.04 7.74 7.61 2wb1G1 SER 17 H 0.06 0.20 0.30 -0.55 8.46 8.47 2wb1G1 SER 17 HA 0.03 0.11 0.67 -0.75 4.49 4.55 2wb1G1 SER 17 HB2 0.03 0.01 -0.07 -0.04 3.95 3.88 2wb1G1 SER 17 HB3 0.01 0.12 -0.05 -0.04 3.93 3.98 2wb1G1 ILE 18 H 0.04 0.17 0.09 -0.55 8.25 8.00 2wb1G1 ILE 18 HA 0.04 0.30 0.92 -0.75 4.18 4.69 2wb1G1 ILE 18 HB 0.04 -0.02 0.13 -0.04 1.89 2.01 2wb1G1 ILE 18 HG12 0.06 -0.04 -0.18 -0.04 1.49 1.28 2wb1G1 ILE 18 HG13 0.08 0.02 -0.29 -0.04 1.21 0.98 2wb1G1 ILE 18 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.71 2wb1G1 ILE 18 HD13 0.05 0.03 -0.20 -0.04 0.88 0.72 2wb1G1 GLU 19 H 0.07 0.52 0.23 -0.55 8.60 8.88 2wb1G1 GLU 19 HA 0.03 0.15 1.05 -0.75 4.29 4.77 2wb1G1 GLU 19 HB2 0.07 -0.01 0.01 -0.04 2.09 2.12 2wb1G1 GLU 19 HB3 0.04 0.10 -0.03 -0.04 1.99 2.06 2wb1G1 GLU 19 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 2wb1G1 GLU 19 HG3 0.03 -0.04 -0.26 -0.04 2.34 2.03 2wb1G1 ARG 20 H 0.02 0.12 0.19 -0.55 8.46 8.24 2wb1G1 ARG 20 HA 0.01 -0.07 0.54 -0.75 4.34 4.07 2wb1G1 ARG 20 HB2 0.01 -0.01 0.12 -0.04 1.90 1.99 2wb1G1 ARG 20 HB3 0.01 0.15 0.13 -0.04 1.80 2.05 2wb1G1 ARG 20 HG2 0.01 -0.05 -0.09 -0.04 1.67 1.50 2wb1G1 ARG 20 HG3 0.01 -0.02 0.06 -0.04 1.67 1.69 2wb1G1 ARG 20 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.10 2wb1G1 ARG 20 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.10 2wb1G1 GLY 21 H 0.00 0.42 0.15 -0.55 8.43 8.46 2wb1G1 GLY 21 HA2 0.01 0.14 0.60 -0.51 4.01 4.25 2wb1G1 GLY 21 HA3 0.00 -0.11 0.38 -0.51 4.01 3.77 2wb1G1 SER 22 H -0.00 0.01 0.15 -0.55 8.46 8.07 2wb1G1 SER 22 HA 0.00 0.22 0.79 -0.75 4.49 4.75 2wb1G1 SER 22 HB2 -0.00 0.02 0.00 -0.04 3.95 3.92 2wb1G1 SER 22 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2wb1G1 LEU 23 H -0.00 -0.04 0.10 -0.55 8.37 7.88 2wb1G1 LEU 23 HA -0.00 0.07 0.56 -0.75 4.35 4.23 2wb1G1 LEU 23 HB2 -0.01 -0.07 0.07 -0.04 1.64 1.60 2wb1G1 LEU 23 HB3 -0.00 0.15 0.02 -0.04 1.64 1.76 2wb1G1 LEU 23 HG -0.00 0.02 0.04 -0.04 1.64 1.65 2wb1G1 LEU 23 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.89 2wb1G1 LEU 23 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2wb1G1 LYS 24 H 0.00 0.08 0.15 -0.55 8.42 8.10 2wb1G1 LYS 24 HA 0.00 0.12 0.56 -0.75 4.32 4.25 2wb1G1 LYS 24 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 2wb1G1 LYS 24 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 2wb1G1 LYS 24 HG2 0.00 0.07 0.02 -0.04 1.46 1.51 2wb1G1 LYS 24 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 2wb1G1 LYS 24 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2wb1G1 LYS 24 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 2wb1G1 LYS 24 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2wb1G1 LYS 24 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2wb1G1 ASN 25 H 0.00 0.14 0.14 -0.55 8.53 8.27 2wb1G1 ASN 25 HA 0.00 0.01 0.32 -0.75 4.76 4.34 2wb1G1 ASN 25 HB2 0.00 0.24 0.11 -0.04 2.88 3.19 2wb1G1 ASN 25 HB3 0.00 -0.19 0.28 -0.04 2.79 2.85 2wb1G1 ASN 25 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 2wb1G1 ASN 25 HD22 0.00 0.08 -0.14 -0.04 7.74 7.64 2wb1G1 LEU 26 H 0.00 0.17 -0.27 -0.55 8.37 7.73 2wb1G1 LEU 26 HA -0.00 0.44 0.98 -0.75 4.35 5.02 2wb1G1 LEU 26 HB2 -0.00 0.08 -0.37 -0.04 1.64 1.31 2wb1G1 LEU 26 HB3 -0.00 0.11 -0.04 -0.04 1.64 1.67 2wb1G1 LEU 26 HG -0.01 -0.04 -0.08 -0.04 1.64 1.47 2wb1G1 LEU 26 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.68 2wb1G1 LEU 26 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 2wb1G1 SER 27 H -0.00 0.60 0.23 -0.55 8.46 8.74 2wb1G1 SER 27 HA 0.01 0.06 0.78 -0.75 4.49 4.59 2wb1G1 SER 27 HB2 0.01 0.03 -0.12 -0.04 3.95 3.83 2wb1G1 SER 27 HB3 0.02 0.04 -0.29 -0.04 3.93 3.66 2wb1G1 ILE 28 H 0.01 0.63 0.08 -0.55 8.25 8.42 2wb1G1 ILE 28 HA -0.04 0.44 0.98 -0.75 4.18 4.80 2wb1G1 ILE 28 HB -0.00 0.09 0.19 -0.04 1.89 2.13 2wb1G1 ILE 28 HG12 -0.01 -0.12 -0.06 -0.04 1.49 1.26 2wb1G1 ILE 28 HG13 0.01 0.01 -0.05 -0.04 1.21 1.14 2wb1G1 ILE 28 HG23 -0.38 0.00 -0.14 -0.04 0.93 0.38 2wb1G1 ILE 28 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 2wb1G1 ILE 29 H -0.06 0.26 0.20 -0.55 8.25 8.10 2wb1G1 ILE 29 HA -0.04 0.16 0.82 -0.75 4.18 4.37 2wb1G1 ILE 29 HB 0.02 -0.10 0.15 -0.04 1.89 1.92 2wb1G1 ILE 29 HG12 0.02 -0.00 -0.14 -0.04 1.49 1.33 2wb1G1 ILE 29 HG13 0.03 0.03 -0.23 -0.04 1.21 1.01 2wb1G1 ILE 29 HG23 -0.18 0.01 -0.23 -0.04 0.93 0.49 2wb1G1 ILE 29 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.65 2wb1G1 HIS 30 H 0.04 0.49 0.23 -0.55 8.41 8.63 2wb1G1 HIS 30 HA -0.12 0.24 0.90 -0.75 4.63 4.90 2wb1G1 HIS 30 HB2 -0.04 0.09 0.31 -0.04 3.26 3.59 2wb1G1 HIS 30 HB3 -0.04 -0.04 0.05 -0.04 3.20 3.13 2wb1G1 HIS 30 HD2 -0.03 0.06 0.01 -0.04 6.97 6.97 2wb1G1 HIS 30 HE1 -0.03 -0.01 -0.07 -0.04 7.75 7.59 2wb1G1 MET 31 H -0.07 0.75 0.27 -0.55 8.47 8.86 2wb1G1 MET 31 HA -0.02 0.17 1.00 -0.75 4.52 4.92 2wb1G1 MET 31 HB2 -0.14 -0.06 0.07 -0.04 2.15 1.97 2wb1G1 MET 31 HB3 -0.05 -0.01 -0.17 -0.04 2.03 1.77 2wb1G1 MET 31 HG2 -0.08 0.02 -0.36 -0.04 2.63 2.17 2wb1G1 MET 31 HG3 -0.24 0.02 -0.50 -0.04 2.56 1.80 2wb1G1 MET 31 HE3 -0.03 0.01 -0.21 -0.04 2.10 1.83 2wb1G1 SER 32 H 0.01 0.28 0.21 -0.55 8.46 8.42 2wb1G1 SER 32 HA 0.02 0.01 0.85 -0.75 4.49 4.61 2wb1G1 SER 32 HB2 0.01 0.04 0.07 -0.04 3.95 4.02 2wb1G1 SER 32 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2wb1G1 CYS 33 H 0.04 0.09 -0.04 -0.55 8.50 8.03 2wb1G1 CYS 33 HA 0.03 0.18 0.82 -0.75 4.58 4.86 2wb1G1 CYS 33 HB2 0.06 0.16 -0.03 -0.04 2.97 3.12 2wb1G1 CYS 33 HB3 0.13 -0.08 -0.12 -0.04 2.97 2.86 2wb1G1 ASN 34 H 0.06 0.22 0.11 -0.55 8.53 8.37 2wb1G1 ASN 34 HA 0.06 0.10 0.73 -0.75 4.76 4.89 2wb1G1 ASN 34 HB2 0.06 0.01 0.23 -0.04 2.88 3.13 2wb1G1 ASN 34 HB3 0.06 0.04 0.09 -0.04 2.79 2.94 2wb1G1 ASN 34 HD21 0.02 0.03 0.05 -0.04 7.03 7.08 2wb1G1 ASN 34 HD22 0.02 0.00 0.10 -0.04 7.74 7.81 2wb1G1 ASP 35 H 0.05 0.25 0.21 -0.55 8.40 8.36 2wb1G1 ASP 35 HA -0.04 -0.00 0.35 -0.75 4.63 4.18 2wb1G1 ASP 35 HB2 0.17 0.18 0.01 -0.04 2.71 3.03 2wb1G1 ASP 35 HB3 -0.15 0.00 0.24 -0.04 2.70 2.76 2wb1G1 PHE 36 H 0.15 0.01 -0.90 -0.55 8.34 7.05 2wb1G1 PHE 36 HA 0.00 0.31 0.83 -0.75 4.62 5.01 2wb1G1 PHE 36 HB2 -0.00 -0.02 -0.07 -0.04 3.15 3.01 2wb1G1 PHE 36 HB3 -0.00 -0.02 0.00 -0.04 3.06 3.00 2wb1G1 PHE 36 HD2 0.01 0.14 -0.10 -0.04 7.28 7.28 2wb1G1 PHE 36 HE2 0.02 -0.09 0.01 -0.04 7.38 7.27 2wb1G1 PHE 36 HZ 0.02 -0.07 0.02 -0.04 7.32 7.25 2wb1G1 ASN 37 H 0.00 0.30 0.10 -0.55 8.53 8.38 2wb1G1 ASN 37 HA 0.03 0.03 0.74 -0.75 4.76 4.81 2wb1G1 ASN 37 HB2 0.00 -0.02 0.17 -0.04 2.88 3.00 2wb1G1 ASN 37 HB3 0.03 0.08 0.02 -0.04 2.79 2.88 2wb1G1 ASN 37 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 2wb1G1 ASN 37 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2wb1G1 ILE 38 H -0.02 0.48 0.44 -0.55 8.25 8.61 2wb1G1 ILE 38 HA -0.02 0.44 1.01 -0.75 4.18 4.85 2wb1G1 ILE 38 HB -0.17 -0.06 0.07 -0.04 1.89 1.68 2wb1G1 ILE 38 HG12 0.05 0.01 -0.16 -0.04 1.49 1.35 2wb1G1 ILE 38 HG13 0.03 0.17 -0.05 -0.04 1.21 1.32 2wb1G1 ILE 38 HG23 -0.16 0.01 -0.03 -0.04 0.93 0.71 2wb1G1 ILE 38 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 2wb1G1 SER 39 H -0.15 0.33 0.25 -0.55 8.46 8.34 2wb1G1 SER 39 HA -0.49 0.44 0.46 -0.75 4.49 4.14 2wb1G1 SER 39 HB2 -0.48 0.01 -0.04 -0.04 3.95 3.39 2wb1G1 SER 39 HB3 -0.80 0.00 0.19 -0.04 3.93 3.28 2wb1G1 PHE 40 H -0.30 0.19 0.26 -0.55 8.34 7.93 2wb1G1 PHE 40 HA 0.24 0.26 1.04 -0.75 4.62 5.41 2wb1G1 PHE 40 HB2 -0.05 -0.08 -0.06 -0.04 3.15 2.91 2wb1G1 PHE 40 HB3 0.24 0.13 -0.01 -0.04 3.06 3.39 2wb1G1 PHE 40 HD2 0.10 0.01 -0.07 -0.04 7.28 7.28 2wb1G1 PHE 40 HE2 -0.20 -0.01 -0.13 -0.04 7.38 7.01 2wb1G1 PHE 40 HZ 0.02 -0.01 -0.12 -0.04 7.32 7.17 2wb1G1 ASP 41 H 0.04 0.26 0.19 -0.55 8.40 8.34 2wb1G1 ASP 41 HA -0.00 0.14 0.79 -0.75 4.63 4.81 2wb1G1 ASP 41 HB2 -0.10 -0.09 0.20 -0.04 2.71 2.69 2wb1G1 ASP 41 HB3 -0.04 0.01 0.04 -0.04 2.70 2.67 2wb1G1 ILE 42 H -0.00 0.29 0.14 -0.55 8.25 8.13 2wb1G1 ILE 42 HA -0.08 0.14 0.93 -0.75 4.18 4.42 2wb1G1 ILE 42 HB -0.03 0.16 -0.00 -0.04 1.89 1.98 2wb1G1 ILE 42 HG12 -0.22 -0.02 -0.44 -0.04 1.49 0.78 2wb1G1 ILE 42 HG13 -0.16 -0.09 -0.14 -0.04 1.21 0.78 2wb1G1 ILE 42 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 2wb1G1 ILE 42 HD13 -0.94 0.05 0.01 -0.04 0.88 -0.05 2wb1G1 ILE 43 H -0.03 0.17 0.17 -0.55 8.25 8.01 2wb1G1 ILE 43 HA -0.00 0.44 0.94 -0.75 4.18 4.80 2wb1G1 ILE 43 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 2wb1G1 ILE 43 HG12 0.02 -0.02 0.05 -0.04 1.49 1.49 2wb1G1 ILE 43 HG13 0.03 0.03 0.04 -0.04 1.21 1.27 2wb1G1 ILE 43 HG23 0.01 -0.03 0.12 -0.04 0.93 0.99 2wb1G1 ILE 43 HD13 0.01 0.02 -0.08 -0.04 0.88 0.79 2wb1G1 ASP 44 H 0.00 0.23 0.21 -0.55 8.40 8.30 2wb1G1 ASP 44 HA -0.00 0.13 0.29 -0.75 4.63 4.30 2wb1G1 ASP 44 HB2 0.00 -0.03 0.12 -0.04 2.71 2.76 2wb1G1 ASP 44 HB3 0.00 0.04 0.00 -0.04 2.70 2.70 2wb1G1 SER 45 H 0.01 0.08 0.03 -0.55 8.46 8.03 2wb1G1 SER 45 HA 0.00 0.12 0.51 -0.75 4.49 4.37 2wb1G1 SER 45 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 2wb1G1 SER 45 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 2wb1G1 ILE 46 H 0.01 -0.02 -0.48 -0.55 8.25 7.21 2wb1G1 ILE 46 HA 0.03 0.06 0.55 -0.75 4.18 4.07 2wb1G1 ILE 46 HB -0.01 0.09 0.07 -0.04 1.89 2.00 2wb1G1 ILE 46 HG12 0.04 -0.14 0.01 -0.04 1.49 1.36 2wb1G1 ILE 46 HG13 0.08 -0.02 0.08 -0.04 1.21 1.30 2wb1G1 ILE 46 HG23 0.00 0.07 0.06 -0.04 0.93 1.02 2wb1G1 ILE 46 HD13 0.08 0.02 0.04 -0.04 0.88 0.98 2wb1G1 ASN 47 H -0.01 0.21 -0.71 -0.55 8.53 7.48 2wb1G1 ASN 47 HA -0.01 0.01 0.35 -0.75 4.76 4.35 2wb1G1 ASN 47 HB2 -0.04 0.14 -0.06 -0.04 2.88 2.88 2wb1G1 ASN 47 HB3 -0.07 0.13 0.10 -0.04 2.79 2.91 2wb1G1 ASN 47 HD21 -0.02 -0.08 -0.00 -0.04 7.03 6.89 2wb1G1 ASN 47 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.68 2wb1G1 ILE 48 H 0.01 0.04 0.05 -0.55 8.25 7.80 2wb1G1 ILE 48 HA 0.14 0.20 0.72 -0.75 4.18 4.49 2wb1G1 ILE 48 HB 0.09 0.12 0.04 -0.04 1.89 2.10 2wb1G1 ILE 48 HG12 0.02 0.05 -0.31 -0.04 1.49 1.21 2wb1G1 ILE 48 HG13 0.02 -0.05 -0.09 -0.04 1.21 1.05 2wb1G1 ILE 48 HG23 0.10 -0.05 -0.08 -0.04 0.93 0.86 2wb1G1 ILE 48 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 2wb1G1 PHE 49 H 0.34 0.05 -0.02 -0.55 8.34 8.16 2wb1G1 PHE 49 HA 0.03 0.22 0.71 -0.75 4.62 4.83 2wb1G1 PHE 49 HB2 0.07 0.02 -0.02 -0.04 3.15 3.18 2wb1G1 PHE 49 HB3 0.07 -0.16 0.11 -0.04 3.06 3.04 2wb1G1 PHE 49 HD2 0.04 -0.13 -0.29 -0.04 7.28 6.87 2wb1G1 PHE 49 HE2 -0.02 0.02 -0.20 -0.04 7.38 7.14 2wb1G1 PHE 49 HZ 0.19 0.04 -0.12 -0.04 7.32 7.39 2wb1G1 SER 50 H 0.25 0.12 0.03 -0.55 8.46 8.31 2wb1G1 SER 50 HA 0.09 0.22 0.84 -0.75 4.49 4.88 2wb1G1 SER 50 HB2 0.07 0.06 -0.01 -0.04 3.95 4.02 2wb1G1 SER 50 HB3 0.10 0.02 -0.09 -0.04 3.93 3.92 2wb1G1 GLN 51 H 0.06 0.14 0.08 -0.55 8.47 8.20 2wb1G1 GLN 51 HA 0.06 0.01 0.33 -0.75 4.36 4.00 2wb1G1 GLN 51 HB2 0.04 -0.04 0.15 -0.04 2.15 2.26 2wb1G1 GLN 51 HB3 0.03 0.13 -0.04 -0.04 2.02 2.10 2wb1G1 GLN 51 HG2 0.04 -0.10 0.08 -0.04 2.40 2.37 2wb1G1 GLN 51 HG3 0.04 -0.01 0.05 -0.04 2.39 2.42 2wb1G1 GLN 51 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 2wb1G1 GLN 51 HE22 0.03 -0.00 0.04 -0.04 7.69 7.71 2wb1G1 LYS 52 H 0.05 0.10 -0.07 -0.55 8.42 7.95 2wb1G1 LYS 52 HA 0.05 0.32 0.79 -0.75 4.32 4.72 2wb1G1 LYS 52 HB2 0.03 0.09 -0.05 -0.04 1.87 1.90 2wb1G1 LYS 52 HB3 0.03 -0.08 0.13 -0.04 1.79 1.83 2wb1G1 LYS 52 HG2 0.03 -0.09 -0.16 -0.04 1.46 1.21 2wb1G1 LYS 52 HG3 0.03 0.19 0.08 -0.04 1.46 1.71 2wb1G1 LYS 52 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2wb1G1 LYS 52 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2wb1G1 LYS 52 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 2wb1G1 LYS 52 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 2wb1G1 GLU 53 H 0.06 0.03 0.14 -0.55 8.60 8.29 2wb1G1 GLU 53 HA 0.07 0.11 0.75 -0.75 4.29 4.46 2wb1G1 GLU 53 HB2 0.11 -0.08 -0.48 -0.04 2.09 1.61 2wb1G1 GLU 53 HB3 0.16 -0.00 -0.14 -0.04 1.99 1.97 2wb1G1 GLU 53 HG2 0.11 0.15 -0.04 -0.04 2.34 2.53 2wb1G1 GLU 53 HG3 0.08 0.03 0.11 -0.04 2.34 2.51 2wb1G1 LYS 54 H 0.07 0.13 0.16 -0.55 8.42 8.22 2wb1G1 LYS 54 HA 0.06 0.25 0.76 -0.75 4.32 4.64 2wb1G1 LYS 54 HB2 0.06 -0.04 0.18 -0.04 1.87 2.02 2wb1G1 LYS 54 HB3 0.06 0.04 -0.03 -0.04 1.79 1.81 2wb1G1 LYS 54 HG2 0.04 0.09 0.02 -0.04 1.46 1.56 2wb1G1 LYS 54 HG3 0.04 -0.05 0.02 -0.04 1.46 1.43 2wb1G1 LYS 54 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2wb1G1 LYS 54 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 2wb1G1 LYS 54 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2wb1G1 LYS 54 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2wb1G1 VAL 55 H 0.08 0.65 0.33 -0.55 8.24 8.75 2wb1G1 VAL 55 HA 0.17 0.04 0.85 -0.75 4.13 4.44 2wb1G1 VAL 55 HB 0.22 -0.01 -0.39 -0.04 2.12 1.90 2wb1G1 VAL 55 HG13 0.10 0.00 -0.23 -0.04 0.97 0.79 2wb1G1 VAL 55 HG23 0.33 0.02 -0.07 -0.04 0.95 1.19 2wb1G1 LYS 56 H 0.22 0.50 0.33 -0.55 8.42 8.92 2wb1G1 LYS 56 HA 0.01 0.18 1.17 -0.75 4.32 4.92 2wb1G1 LYS 56 HB2 0.25 0.01 0.18 -0.04 1.87 2.27 2wb1G1 LYS 56 HB3 -0.27 -0.01 0.07 -0.04 1.79 1.53 2wb1G1 LYS 56 HG2 -0.08 0.08 0.07 -0.04 1.46 1.48 2wb1G1 LYS 56 HG3 0.04 -0.05 -0.08 -0.04 1.46 1.33 2wb1G1 LYS 56 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 2wb1G1 LYS 56 HD3 -0.34 -0.01 -0.03 -0.04 1.68 1.27 2wb1G1 LYS 56 HE2 -0.08 0.00 -0.09 -0.04 2.99 2.78 2wb1G1 LYS 56 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2wb1G1 ALA 57 H -0.11 0.70 0.22 -0.55 8.40 8.66 2wb1G1 ALA 57 HA 0.18 0.14 0.91 -0.75 4.34 4.81 2wb1G1 ALA 57 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.36 2wb1G1 PHE 58 H 0.42 0.27 -0.03 -0.55 8.34 8.46 2wb1G1 PHE 58 HA -0.01 0.27 0.83 -0.75 4.62 4.96 2wb1G1 PHE 58 HB2 0.04 0.16 0.25 -0.04 3.15 3.56 2wb1G1 PHE 58 HB3 -0.01 -0.02 0.05 -0.04 3.06 3.04 2wb1G1 PHE 58 HD2 0.04 0.01 0.01 -0.04 7.28 7.29 2wb1G1 PHE 58 HE2 -0.06 -0.03 -0.01 -0.04 7.38 7.24 2wb1G1 PHE 58 HZ -0.15 -0.01 -0.02 -0.04 7.32 7.10 2wb1G1 ILE 59 H 0.04 0.50 0.29 -0.55 8.25 8.52 2wb1G1 ILE 59 HA 0.06 0.47 1.01 -0.75 4.18 4.95 2wb1G1 ILE 59 HB -0.01 -0.03 0.13 -0.04 1.89 1.95 2wb1G1 ILE 59 HG12 -0.00 -0.03 -0.15 -0.04 1.49 1.27 2wb1G1 ILE 59 HG13 0.01 0.11 -0.41 -0.04 1.21 0.89 2wb1G1 ILE 59 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 2wb1G1 ILE 59 HD13 -0.01 0.04 -0.24 -0.04 0.88 0.62 2wb1G1 SER 60 H 0.09 0.40 0.27 -0.55 8.46 8.68 2wb1G1 SER 60 HA 0.03 0.24 0.94 -0.75 4.49 4.95 2wb1G1 SER 60 HB2 0.04 -0.08 -0.06 -0.04 3.95 3.80 2wb1G1 SER 60 HB3 0.01 -0.05 -0.01 -0.04 3.93 3.84 2wb1G1 LYS 61 H 0.03 0.31 0.13 -0.55 8.42 8.34 2wb1G1 LYS 61 HA 0.15 0.14 0.87 -0.75 4.32 4.72 2wb1G1 LYS 61 HB2 0.03 0.10 0.24 -0.04 1.87 2.20 2wb1G1 LYS 61 HB3 0.05 0.01 0.22 -0.04 1.79 2.03 2wb1G1 LYS 61 HG2 0.04 0.17 -0.00 -0.04 1.46 1.63 2wb1G1 LYS 61 HG3 0.03 -0.07 0.00 -0.04 1.46 1.38 2wb1G1 LYS 61 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 2wb1G1 LYS 61 HD3 0.03 -0.02 0.06 -0.04 1.68 1.70 2wb1G1 LYS 61 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 2wb1G1 LYS 61 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 2wb1G1 ASN 62 H -0.07 -0.12 -0.35 -0.55 8.53 7.44 2wb1G1 ASN 62 HA -0.14 0.20 0.58 -0.75 4.76 4.64 2wb1G1 ASN 62 HB2 -0.06 -0.03 -0.13 -0.04 2.88 2.62 2wb1G1 ASN 62 HB3 -0.10 -0.07 0.03 -0.04 2.79 2.60 2wb1G1 ASN 62 HD21 -0.02 0.08 0.04 -0.04 7.03 7.08 2wb1G1 ASN 62 HD22 -0.03 -0.11 0.01 -0.04 7.74 7.56 2wb1G1 ARG 63 H -0.44 -0.04 -0.02 -0.55 8.46 7.41 2wb1G1 ARG 63 HA -1.03 0.01 0.38 -0.75 4.34 2.94 2wb1G1 ARG 63 HB2 -0.36 0.06 0.42 -0.04 1.90 1.99 2wb1G1 ARG 63 HB3 -0.51 0.07 0.00 -0.04 1.80 1.33 2wb1G1 ARG 63 HG2 -1.39 -0.02 -0.12 -0.04 1.67 0.10 2wb1G1 ARG 63 HG3 -0.91 -0.14 -0.65 -0.04 1.67 -0.07 2wb1G1 ARG 63 HD2 -0.24 0.08 -0.05 -0.04 3.22 2.97 2wb1G1 ARG 63 HD3 -0.22 -0.02 -0.07 -0.04 3.22 2.86 2wb1G1 LEU 64 H -0.19 0.32 -0.20 -0.55 8.37 7.75 2wb1G1 LEU 64 HA -0.09 -0.03 0.31 -0.75 4.35 3.79 2wb1G1 LEU 64 HB2 -0.08 -0.10 -0.04 -0.04 1.64 1.39 2wb1G1 LEU 64 HB3 -0.18 0.16 0.21 -0.04 1.64 1.79 2wb1G1 LEU 64 HG -0.14 0.01 0.09 -0.04 1.64 1.55 2wb1G1 LEU 64 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.83 2wb1G1 LEU 64 HD23 -0.36 0.00 -0.02 -0.04 0.89 0.47 2wb1G1 SER 65 H -0.05 0.06 0.09 -0.55 8.46 8.02 2wb1G1 SER 65 HA 0.16 0.06 0.52 -0.75 4.49 4.47 2wb1G1 SER 65 HB2 -0.02 0.07 0.06 -0.04 3.95 4.01 2wb1G1 SER 65 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.95 2wb1G1 TYR 66 H 0.12 0.16 0.17 -0.55 8.29 8.19 2wb1G1 TYR 66 HA 0.21 0.17 0.70 -0.75 4.56 4.88 2wb1G1 TYR 66 HB2 -0.22 -0.03 0.01 -0.04 3.06 2.78 2wb1G1 TYR 66 HB3 -0.07 0.12 -0.20 -0.04 2.98 2.79 2wb1G1 TYR 66 HD2 -0.08 -0.02 -0.04 -0.04 7.15 6.97 2wb1G1 TYR 66 HE2 -0.04 0.00 -0.08 -0.04 6.85 6.68 2wb1G1 THR 67 H -0.08 0.25 0.12 -0.55 8.28 8.02 2wb1G1 THR 67 HA -0.22 0.21 0.78 -0.75 4.39 4.41 2wb1G1 THR 67 HB -0.04 -0.04 -0.00 -0.04 4.32 4.19 2wb1G1 THR 67 HG23 -0.07 0.01 0.09 -0.04 1.22 1.21 2wb1G1 ASN 68 H -0.12 0.19 0.14 -0.55 8.53 8.20 2wb1G1 ASN 68 HA -0.04 0.12 0.45 -0.75 4.76 4.54 2wb1G1 ASN 68 HB2 -0.04 0.02 0.00 -0.04 2.88 2.81 2wb1G1 ASN 68 HB3 -0.03 0.06 0.14 -0.04 2.79 2.92 2wb1G1 ASN 68 HD21 -0.06 0.02 0.05 -0.04 7.03 6.99 2wb1G1 ASN 68 HD22 -0.05 0.02 0.04 -0.04 7.74 7.71 2wb1G1 ASP 69 H -0.05 -0.10 -0.71 -0.55 8.40 6.99 2wb1G1 ASP 69 HA -0.05 0.17 0.53 -0.75 4.63 4.53 2wb1G1 ASP 69 HB2 -0.03 -0.04 0.01 -0.04 2.71 2.62 2wb1G1 ASP 69 HB3 -0.03 0.03 0.16 -0.04 2.70 2.81 2wb1G1 ASP 70 H -0.04 0.30 -0.47 -0.55 8.40 7.64 2wb1G1 ASP 70 HA -0.07 0.12 0.94 -0.75 4.63 4.86 2wb1G1 ASP 70 HB2 -0.17 0.02 0.03 -0.04 2.71 2.54 2wb1G1 ASP 70 HB3 -0.29 0.18 0.19 -0.04 2.70 2.74 2wb1G1 PHE 71 H 0.08 0.57 0.21 -0.55 8.34 8.65 2wb1G1 PHE 71 HA -0.02 0.14 0.74 -0.75 4.62 4.74 2wb1G1 PHE 71 HB2 0.08 0.16 0.03 -0.04 3.15 3.38 2wb1G1 PHE 71 HB3 0.27 -0.06 0.10 -0.04 3.06 3.32 2wb1G1 PHE 71 HD2 -0.22 0.00 0.03 -0.04 7.28 7.05 2wb1G1 PHE 71 HE2 -0.73 -0.05 -0.04 -0.04 7.38 6.52 2wb1G1 PHE 71 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2wb1G1 CYS 72 H -0.19 0.26 0.14 -0.55 8.50 8.17 2wb1G1 CYS 72 HA -0.50 0.20 1.10 -0.75 4.58 4.63 2wb1G1 CYS 72 HB2 -0.27 -0.02 -0.06 -0.04 2.97 2.58 2wb1G1 CYS 72 HB3 -0.37 0.04 0.02 -0.04 2.97 2.62 2wb1G1 GLY 73 H -0.26 0.40 0.19 -0.55 8.43 8.21 2wb1G1 GLY 73 HA2 -0.07 0.07 0.46 -0.51 4.01 3.96 2wb1G1 GLY 73 HA3 -0.17 0.04 0.41 -0.51 4.01 3.78 2wb1G1 HIS 74 H -0.15 0.25 0.22 -0.55 8.41 8.18 2wb1G1 HIS 74 HA -0.37 0.09 0.73 -0.75 4.63 4.32 2wb1G1 HIS 74 HB2 -1.14 0.04 0.04 -0.04 3.26 2.16 2wb1G1 HIS 74 HB3 -1.20 0.05 -0.06 -0.04 3.20 1.95 2wb1G1 HIS 74 HD2 -0.15 -0.04 -0.03 -0.04 6.97 6.70 2wb1G1 HIS 74 HE1 -0.08 0.00 -0.03 -0.04 7.75 7.60 2wb1G1 GLY 75 H -0.28 0.60 0.33 -0.55 8.43 8.53 2wb1G1 GLY 75 HA2 -0.19 0.05 0.82 -0.51 4.01 4.18 2wb1G1 GLY 75 HA3 -0.05 0.13 0.41 -0.51 4.01 3.99 2wb1G1 TYR 76 H 0.15 0.40 0.31 -0.55 8.29 8.59 2wb1G1 TYR 76 HA -0.00 0.35 0.78 -0.75 4.56 4.93 2wb1G1 TYR 76 HB2 -0.01 -0.04 0.06 -0.04 3.06 3.04 2wb1G1 TYR 76 HB3 0.00 0.04 0.14 -0.04 2.98 3.11 2wb1G1 TYR 76 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 2wb1G1 TYR 76 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 2wb1G1 ILE 77 H 0.17 0.28 0.19 -0.55 8.25 8.34 2wb1G1 ILE 77 HA 0.09 0.09 1.03 -0.75 4.18 4.63 2wb1G1 ILE 77 HB 0.08 0.06 0.17 -0.04 1.89 2.15 2wb1G1 ILE 77 HG12 0.06 -0.05 -0.15 -0.04 1.49 1.32 2wb1G1 ILE 77 HG13 0.06 -0.08 -0.72 -0.04 1.21 0.43 2wb1G1 ILE 77 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.71 2wb1G1 ILE 77 HD13 0.04 0.01 -0.11 -0.04 0.88 0.77 2wb1G1 VAL 78 H 0.06 0.60 0.29 -0.55 8.24 8.64 2wb1G1 VAL 78 HA 0.04 0.07 0.39 -0.75 4.13 3.87 2wb1G1 VAL 78 HB 0.02 0.02 0.06 -0.04 2.12 2.18 2wb1G1 VAL 78 HG13 0.01 0.03 0.07 -0.04 0.97 1.03 2wb1G1 VAL 78 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 2wb1G1 THR 79 H 0.02 0.20 0.13 -0.55 8.28 8.08 2wb1G1 THR 79 HA 0.02 0.19 0.89 -0.75 4.39 4.73 2wb1G1 THR 79 HB 0.02 0.07 -0.10 -0.04 4.32 4.27 2wb1G1 THR 79 HG23 0.02 -0.03 -0.27 -0.04 1.22 0.90 2wb1G1 GLU 80 H 0.00 0.11 0.01 -0.55 8.60 8.18 2wb1G1 GLU 80 HA -0.00 0.11 0.39 -0.75 4.29 4.03 2wb1G1 GLU 80 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2wb1G1 GLU 80 HB3 -0.00 0.17 0.09 -0.04 1.99 2.20 2wb1G1 GLU 80 HG2 0.00 0.11 -0.04 -0.04 2.34 2.37 2wb1G1 GLU 80 HG3 -0.01 -0.29 0.13 -0.04 2.34 2.13 2wb1G1 LEU 81 H -0.01 0.11 0.22 -0.55 8.37 8.15 2wb1G1 LEU 81 HA -0.05 0.18 0.63 -0.75 4.35 4.36 2wb1G1 LEU 81 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 2wb1G1 LEU 81 HB3 -0.04 0.03 0.09 -0.04 1.64 1.69 2wb1G1 LEU 81 HG -0.07 0.00 0.15 -0.04 1.64 1.68 2wb1G1 LEU 81 HD13 -0.04 0.08 -0.08 -0.04 0.93 0.85 2wb1G1 LEU 81 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 2wb1G1 LYS 82 H -0.01 0.11 0.30 -0.55 8.42 8.27 2wb1G1 LYS 82 HA -0.01 0.10 0.43 -0.75 4.32 4.09 2wb1G1 LYS 82 HB2 0.00 0.19 0.02 -0.04 1.87 2.05 2wb1G1 LYS 82 HB3 -0.02 0.09 0.13 -0.04 1.79 1.95 2wb1G1 LYS 82 HG2 -0.01 -0.18 -0.10 -0.04 1.46 1.13 2wb1G1 LYS 82 HG3 0.01 0.11 -0.19 -0.04 1.46 1.34 2wb1G1 LYS 82 HD2 0.00 0.01 -0.10 -0.04 1.69 1.56 2wb1G1 LYS 82 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.50 2wb1G1 LYS 82 HE2 -0.02 0.08 -0.10 -0.04 2.99 2.91 2wb1G1 LYS 82 HE3 -0.02 -0.04 -0.11 -0.04 2.99 2.79 2wb1G1 ASP 83 H 0.04 0.42 0.23 -0.55 8.40 8.54 2wb1G1 ASP 83 HA 0.04 0.03 0.44 -0.75 4.63 4.38 2wb1G1 ASP 83 HB2 0.07 -0.01 0.11 -0.04 2.71 2.84 2wb1G1 ASP 83 HB3 0.08 0.03 0.05 -0.04 2.70 2.82 2wb1G1 SER 84 H 0.05 0.35 0.19 -0.55 8.46 8.51 2wb1G1 SER 84 HA 0.07 0.22 0.37 -0.75 4.49 4.40 2wb1G1 SER 84 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 2wb1G1 SER 84 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 2wb1G1 SER 85 H 0.16 0.36 0.25 -0.55 8.46 8.68 2wb1G1 SER 85 HA 0.11 0.10 1.12 -0.75 4.49 5.06 2wb1G1 SER 85 HB2 0.11 0.30 0.15 -0.04 3.95 4.47 2wb1G1 SER 85 HB3 0.13 -0.08 0.08 -0.04 3.93 4.01 2wb1G1 SER 86 H 0.13 0.42 0.18 -0.55 8.46 8.64 2wb1G1 SER 86 HA 0.03 0.51 1.03 -0.75 4.49 5.30 2wb1G1 SER 86 HB2 -0.00 0.11 -0.26 -0.04 3.95 3.76 2wb1G1 SER 86 HB3 0.05 -0.03 -0.02 -0.04 3.93 3.89 2wb1G1 ASN 87 H 0.26 0.56 0.06 -0.55 8.53 8.86 2wb1G1 ASN 87 HA -0.01 0.14 0.61 -0.75 4.76 4.74 2wb1G1 ASN 87 HB2 0.27 0.03 0.17 -0.04 2.88 3.31 2wb1G1 ASN 87 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 2wb1G1 ASN 87 HD21 -0.18 0.02 -0.13 -0.04 7.03 6.70 2wb1G1 ASN 87 HD22 0.01 0.08 0.01 -0.04 7.74 7.80 2wb1G1 ASN 88 H 0.02 0.26 0.09 -0.55 8.53 8.36 2wb1G1 ASN 88 HA 0.01 0.01 0.30 -0.75 4.76 4.32 2wb1G1 ASN 88 HB2 -0.05 0.04 -0.09 -0.04 2.88 2.74 2wb1G1 ASN 88 HB3 -0.02 0.00 0.19 -0.04 2.79 2.92 2wb1G1 ASN 88 HD21 -0.22 0.00 0.06 -0.04 7.03 6.84 2wb1G1 ASN 88 HD22 -0.24 0.01 0.04 -0.04 7.74 7.51 2wb1G1 GLY 89 H 0.00 0.01 -0.62 -0.55 8.43 7.28 2wb1G1 GLY 89 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.68 2wb1G1 GLY 89 HA3 -0.01 0.21 0.90 -0.51 4.01 4.60 2wb1G1 ASN 90 H -0.01 0.42 -0.03 -0.55 8.53 8.36 2wb1G1 ASN 90 HA -0.11 -0.01 0.35 -0.75 4.76 4.23 2wb1G1 ASN 90 HB2 0.04 -0.01 0.15 -0.04 2.88 3.02 2wb1G1 ASN 90 HB3 -0.09 0.05 0.11 -0.04 2.79 2.82 2wb1G1 ASN 90 HD21 0.04 -0.05 -0.05 -0.04 7.03 6.93 2wb1G1 ASN 90 HD22 0.08 0.24 -0.03 -0.04 7.74 7.98 2wb1G1 ARG 91 H -0.25 0.06 0.23 -0.55 8.46 7.95 2wb1G1 ARG 91 HA -0.30 0.32 0.68 -0.75 4.34 4.28 2wb1G1 ARG 91 HB2 -0.13 -0.06 0.06 -0.04 1.90 1.73 2wb1G1 ARG 91 HB3 -0.09 -0.00 -0.03 -0.04 1.80 1.64 2wb1G1 ARG 91 HG2 -0.06 0.02 -0.08 -0.04 1.67 1.50 2wb1G1 ARG 91 HG3 -0.11 0.15 0.03 -0.04 1.67 1.69 2wb1G1 ARG 91 HD2 -0.07 -0.07 0.02 -0.04 3.22 3.06 2wb1G1 ARG 91 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2wb1G1 TYR 92 H -0.05 0.42 0.25 -0.55 8.29 8.36 2wb1G1 TYR 92 HA 0.06 0.41 1.07 -0.75 4.56 5.35 2wb1G1 TYR 92 HB2 0.08 -0.14 0.18 -0.04 3.06 3.15 2wb1G1 TYR 92 HB3 0.13 0.02 0.02 -0.04 2.98 3.11 2wb1G1 TYR 92 HD2 0.29 0.03 -0.09 -0.04 7.15 7.34 2wb1G1 TYR 92 HE2 0.20 -0.11 -0.05 -0.04 6.85 6.85 2wb1G1 ILE 93 H 0.03 0.28 0.13 -0.55 8.25 8.13 2wb1G1 ILE 93 HA 0.04 0.24 0.53 -0.75 4.18 4.24 2wb1G1 ILE 93 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 2wb1G1 ILE 93 HG12 -0.03 0.03 0.00 -0.04 1.49 1.46 2wb1G1 ILE 93 HG13 -0.01 0.00 -0.05 -0.04 1.21 1.12 2wb1G1 ILE 93 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 2wb1G1 ILE 93 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 2wb1G1 THR 94 H 0.06 0.41 0.11 -0.55 8.28 8.31 2wb1G1 THR 94 HA 0.06 0.35 0.88 -0.75 4.39 4.93 2wb1G1 THR 94 HB 0.10 -0.19 0.17 -0.04 4.32 4.36 2wb1G1 THR 94 HG23 0.21 0.01 -0.19 -0.04 1.22 1.21 2wb1G1 ILE 95 H 0.03 0.77 0.12 -0.55 8.25 8.61 2wb1G1 ILE 95 HA -0.02 0.03 0.56 -0.75 4.18 4.00 2wb1G1 ILE 95 HB -0.01 -0.07 0.07 -0.04 1.89 1.84 2wb1G1 ILE 95 HG12 0.01 -0.01 -0.10 -0.04 1.49 1.35 2wb1G1 ILE 95 HG13 0.02 -0.06 -0.16 -0.04 1.21 0.97 2wb1G1 ILE 95 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 2wb1G1 ILE 95 HD13 0.05 0.00 -0.13 -0.04 0.88 0.76 2wb1G1 ILE 96 H -0.07 0.28 0.22 -0.55 8.25 8.13 2wb1G1 ILE 96 HA -0.20 0.16 0.65 -0.75 4.18 4.03 2wb1G1 ILE 96 HB -0.16 -0.08 -0.07 -0.04 1.89 1.54 2wb1G1 ILE 96 HG12 -0.99 -0.01 0.02 -0.04 1.49 0.46 2wb1G1 ILE 96 HG13 -0.59 0.23 0.07 -0.04 1.21 0.87 2wb1G1 ILE 96 HG23 -0.28 0.03 -0.10 -0.04 0.93 0.54 2wb1G1 ILE 96 HD13 -0.02 -0.05 -0.29 -0.04 0.88 0.48 2wb1G1 SER 97 H -0.11 0.16 0.09 -0.55 8.46 8.06 2wb1G1 SER 97 HA -0.05 0.03 0.33 -0.75 4.49 4.04 2wb1G1 SER 97 HB2 -0.04 0.03 0.11 -0.04 3.95 4.01 2wb1G1 SER 97 HB3 -0.03 0.02 0.07 -0.04 3.93 3.95 2wb1G1 LEU 98 H -0.05 0.22 -0.11 -0.55 8.37 7.89 2wb1G1 LEU 98 HA -0.10 0.08 0.22 -0.75 4.35 3.79 2wb1G1 LEU 98 HB2 -0.02 0.17 0.07 -0.04 1.64 1.82 2wb1G1 LEU 98 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.64 2wb1G1 LEU 98 HG -0.36 -0.10 0.08 -0.04 1.64 1.22 2wb1G1 LEU 98 HD13 -0.14 0.01 0.13 -0.04 0.93 0.89 2wb1G1 LEU 98 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2wb1G1 PHE 99 H -0.27 0.12 0.08 -0.55 8.34 7.72 2wb1G1 PHE 99 HA -0.01 -0.02 0.42 -0.75 4.62 4.25 2wb1G1 PHE 99 HB2 -0.02 0.15 0.04 -0.04 3.15 3.28 2wb1G1 PHE 99 HB3 -0.00 -0.00 0.05 -0.04 3.06 3.07 2wb1G1 PHE 99 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 2wb1G1 PHE 99 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 2wb1G1 PHE 99 HZ -0.00 0.01 0.00 -0.04 7.32 7.28 2wb1G1 GLY 100 H 0.05 0.21 0.14 -0.55 8.43 8.29 2wb1G1 GLY 100 HA2 0.10 0.16 0.53 -0.51 4.01 4.29 2wb1G1 GLY 100 HA3 -0.02 0.08 0.25 -0.51 4.01 3.82 2wb1G1 LEU 101 H 0.26 0.22 0.07 -0.55 8.37 8.38 2wb1G1 LEU 101 HA 0.16 0.06 0.40 -0.75 4.35 4.21 2wb1G1 LEU 101 HB2 0.06 0.18 -0.07 -0.04 1.64 1.78 2wb1G1 LEU 101 HB3 0.07 0.04 -0.06 -0.04 1.64 1.65 2wb1G1 LEU 101 HG 0.07 -0.03 -0.09 -0.04 1.64 1.55 2wb1G1 LEU 101 HD13 0.15 0.02 0.02 -0.04 0.93 1.07 2wb1G1 LEU 101 HD23 0.03 -0.04 -0.24 -0.04 0.89 0.60 2wb1G1 LEU 102 H 0.09 0.58 0.02 -0.55 8.37 8.50 2wb1G1 LEU 102 HA 0.06 0.17 0.57 -0.75 4.35 4.39 2wb1G1 LEU 102 HB2 0.08 0.02 0.05 -0.04 1.64 1.75 2wb1G1 LEU 102 HB3 0.06 0.02 0.12 -0.04 1.64 1.80 2wb1G1 LEU 102 HG 0.05 -0.05 -0.04 -0.04 1.64 1.56 2wb1G1 LEU 102 HD13 0.04 0.00 0.00 -0.04 0.93 0.94 2wb1G1 LEU 102 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 2wb1G1 VAL 103 H 0.11 -0.06 -0.76 -0.55 8.24 6.97 2wb1G1 VAL 103 HA 0.06 0.10 0.39 -0.75 4.13 3.93 2wb1G1 VAL 103 HB 0.13 -0.02 -0.07 -0.04 2.12 2.12 2wb1G1 VAL 103 HG13 0.15 -0.02 -0.06 -0.04 0.97 1.00 2wb1G1 VAL 103 HG23 0.06 0.01 -0.11 -0.04 0.95 0.88 2wb1G1 LYS 104 H 0.04 0.09 -0.08 -0.55 8.42 7.92 2wb1G1 LYS 104 HA 0.01 0.16 0.78 -0.75 4.32 4.52 2wb1G1 LYS 104 HB2 -0.00 0.04 -0.10 -0.04 1.87 1.76 2wb1G1 LYS 104 HB3 -0.01 0.02 0.02 -0.04 1.79 1.77 2wb1G1 LYS 104 HG2 -0.00 -0.12 0.03 -0.04 1.46 1.32 2wb1G1 LYS 104 HG3 -0.00 0.06 -0.06 -0.04 1.46 1.41 2wb1G1 LYS 104 HD2 -0.05 0.03 -0.06 -0.04 1.69 1.56 2wb1G1 LYS 104 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.55 2wb1G1 LYS 104 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.79 2wb1G1 LYS 104 HE3 -0.18 0.01 -0.05 -0.04 2.99 2.73 2wb1G1 ILE 105 H 0.01 0.11 0.02 -0.55 8.25 7.84 2wb1G1 ILE 105 HA 0.02 0.05 0.13 -0.75 4.18 3.63 2wb1G1 ILE 105 HB 0.01 -0.02 0.14 -0.04 1.89 1.99 2wb1G1 ILE 105 HG12 0.01 -0.07 0.12 -0.04 1.49 1.51 2wb1G1 ILE 105 HG13 0.01 0.00 0.04 -0.04 1.21 1.22 2wb1G1 ILE 105 HG23 0.02 0.01 -0.08 -0.04 0.93 0.83 2wb1G1 ILE 105 HD13 0.01 0.02 -0.01 -0.04 0.88 0.87 2wb1G1 ILE 106 H 0.03 0.12 0.22 -0.55 8.25 8.07 2wb1G1 ILE 106 HA 0.03 0.09 0.61 -0.75 4.18 4.16 2wb1G1 ILE 106 HB 0.04 0.34 0.14 -0.04 1.89 2.37 2wb1G1 ILE 106 HG12 0.03 -0.03 0.02 -0.04 1.49 1.48 2wb1G1 ILE 106 HG13 0.05 -0.02 -0.01 -0.04 1.21 1.19 2wb1G1 ILE 106 HG23 0.05 -0.06 -0.22 -0.04 0.93 0.66 2wb1G1 ILE 106 HD13 0.05 0.00 -0.07 -0.04 0.88 0.81 2wb1G1 SER 107 H 0.04 0.22 0.16 -0.55 8.46 8.33 2wb1G1 SER 107 HA 0.04 0.17 0.69 -0.75 4.49 4.63 2wb1G1 SER 107 HB2 0.04 -0.00 -0.03 -0.04 3.95 3.91 2wb1G1 SER 107 HB3 0.04 -0.12 0.12 -0.04 3.93 3.93 2wb1G1 ASN 108 H 0.05 0.17 0.09 -0.55 8.53 8.29 2wb1G1 ASN 108 HA 0.08 0.19 0.91 -0.75 4.76 5.18 2wb1G1 ASN 108 HB2 0.05 -0.02 0.19 -0.04 2.88 3.06 2wb1G1 ASN 108 HB3 0.06 0.09 0.29 -0.04 2.79 3.19 2wb1G1 ASN 108 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.94 2wb1G1 ASN 108 HD22 0.04 0.17 0.14 -0.04 7.74 8.05 2wb1G1 LYS 109 H 0.07 0.05 -0.37 -0.55 8.42 7.61 2wb1G1 LYS 109 HA 0.16 0.15 0.71 -0.75 4.32 4.60 2wb1G1 LYS 109 HB2 0.04 0.05 0.01 -0.04 1.87 1.93 2wb1G1 LYS 109 HB3 0.05 -0.06 0.19 -0.04 1.79 1.93 2wb1G1 LYS 109 HG2 0.06 0.04 0.03 -0.04 1.46 1.55 2wb1G1 LYS 109 HG3 0.06 -0.13 -0.11 -0.04 1.46 1.24 2wb1G1 LYS 109 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 2wb1G1 LYS 109 HD3 0.04 0.07 0.01 -0.04 1.68 1.75 2wb1G1 LYS 109 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 2wb1G1 LYS 109 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.91 2wb1G1 GLU 110 H -0.00 0.08 0.16 -0.55 8.60 8.29 2wb1G1 GLU 110 HA -0.65 0.31 0.62 -0.75 4.29 3.82 2wb1G1 GLU 110 HB2 -0.17 -0.04 0.14 -0.04 2.09 1.98 2wb1G1 GLU 110 HB3 -0.09 -0.02 0.08 -0.04 1.99 1.92 2wb1G1 GLU 110 HG2 -0.40 -0.02 -0.04 -0.04 2.34 1.84 2wb1G1 GLU 110 HG3 -0.70 0.06 0.06 -0.04 2.34 1.73 2wb1G1 SER 111 H -0.33 0.50 0.32 -0.55 8.46 8.40 2wb1G1 SER 111 HA 0.03 0.19 0.63 -0.75 4.49 4.59 2wb1G1 SER 111 HB2 0.00 -0.03 -0.14 -0.04 3.95 3.74 2wb1G1 SER 111 HB3 -0.02 0.09 -0.29 -0.04 3.93 3.67 2wb1G1 PHE 112 H 0.25 0.61 0.32 -0.55 8.34 8.97 2wb1G1 PHE 112 HA -0.07 0.18 1.10 -0.75 4.62 5.07 2wb1G1 PHE 112 HB2 -0.08 -0.14 0.33 -0.04 3.15 3.23 2wb1G1 PHE 112 HB3 -0.14 0.13 0.13 -0.04 3.06 3.14 2wb1G1 PHE 112 HD2 -0.15 0.09 0.00 -0.04 7.28 7.19 2wb1G1 PHE 112 HE2 -0.24 0.02 -0.12 -0.04 7.38 7.01 2wb1G1 PHE 112 HZ -0.27 0.02 -0.10 -0.04 7.32 6.93 2wb1G1 LEU 113 H -0.13 0.15 0.03 -0.55 8.37 7.87 2wb1G1 LEU 113 HA -0.05 0.28 0.93 -0.75 4.35 4.75 2wb1G1 LEU 113 HB2 -0.24 -0.03 -0.01 -0.04 1.64 1.33 2wb1G1 LEU 113 HB3 -0.42 -0.05 0.11 -0.04 1.64 1.23 2wb1G1 LEU 113 HG -0.18 0.02 -0.19 -0.04 1.64 1.25 2wb1G1 LEU 113 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 2wb1G1 LEU 113 HD23 -0.72 -0.01 -0.08 -0.04 0.89 0.04 2wb1G1 LYS 114 H 0.04 0.79 0.22 -0.55 8.42 8.91 2wb1G1 LYS 114 HA -0.24 0.09 1.09 -0.75 4.32 4.51 2wb1G1 LYS 114 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 2wb1G1 LYS 114 HB3 -0.09 -0.02 0.02 -0.04 1.79 1.66 2wb1G1 LYS 114 HG2 -0.19 -0.18 -0.10 -0.04 1.46 0.95 2wb1G1 LYS 114 HG3 0.01 -0.03 -0.23 -0.04 1.46 1.16 2wb1G1 LYS 114 HD2 -0.23 0.36 0.00 -0.04 1.69 1.78 2wb1G1 LYS 114 HD3 -0.40 -0.05 -0.11 -0.04 1.68 1.08 2wb1G1 LYS 114 HE2 -0.61 -0.07 -0.12 -0.04 2.99 2.15 2wb1G1 LYS 114 HE3 0.13 -0.01 -0.06 -0.04 2.99 3.01 2wb1G1 ILE 115 H -0.21 0.39 0.19 -0.55 8.25 8.07 2wb1G1 ILE 115 HA 0.32 0.02 0.71 -0.75 4.18 4.48 2wb1G1 ILE 115 HB 0.05 0.10 0.19 -0.04 1.89 2.19 2wb1G1 ILE 115 HG12 0.54 -0.06 -0.07 -0.04 1.49 1.85 2wb1G1 ILE 115 HG13 0.27 0.22 0.16 -0.04 1.21 1.82 2wb1G1 ILE 115 HG23 0.40 0.00 -0.21 -0.04 0.93 1.08 2wb1G1 ILE 115 HD13 0.12 -0.04 -0.12 -0.04 0.88 0.81 2wb1G1 HIS 116 H 0.56 0.24 0.32 -0.55 8.41 8.98 2wb1G1 HIS 116 HA 0.12 0.07 0.86 -0.75 4.63 4.93 2wb1G1 HIS 116 HB2 0.32 -0.04 0.16 -0.04 3.26 3.66 2wb1G1 HIS 116 HB3 0.11 0.06 0.03 -0.04 3.20 3.35 2wb1G1 HIS 116 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.84 2wb1G1 HIS 116 HE1 -0.33 0.07 -0.12 -0.04 7.75 7.33 2wb1G1 GLN 117 H 0.14 0.20 0.08 -0.55 8.47 8.34 2wb1G1 GLN 117 HA 0.31 0.11 0.29 -0.75 4.36 4.31 2wb1G1 GLN 117 HB2 -0.03 0.08 0.08 -0.04 2.15 2.23 2wb1G1 GLN 117 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2wb1G1 GLN 117 HG2 0.11 0.04 0.05 -0.04 2.40 2.55 2wb1G1 GLN 117 HG3 0.17 -0.03 -0.02 -0.04 2.39 2.47 2wb1G1 GLN 117 HE21 -0.08 0.02 -0.02 -0.04 6.97 6.85 2wb1G1 GLN 117 HE22 -0.02 -0.10 -0.02 -0.04 7.69 7.51