============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 7.587 -42.162 -0.024 -99.200 -91.000 PHE 15 1.000 18.837 -55.001 -3.645 -99.200 -91.000 PHE 29 1.000 18.306 -48.217 -3.376 -99.200 -91.000 TYR 30 0.840 12.913 -43.462 1.816 -99.200 -91.000 TRP 33 1.040 18.851 -37.071 5.805 -99.200 -91.000 TRP6 33 1.020 20.020 -36.247 3.916 -99.200 -91.000 HIS 43 0.900 6.218 -34.800 -8.881 -99.200 -91.000 TYR 51 0.840 3.191 -45.519 -15.930 -99.200 -91.000 PHE 56 1.000 5.999 -47.242 -9.358 -99.200 -91.000 PHE 79 1.000 13.069 -41.947 -8.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oe1A1 SER -1 HA -0.03 -0.11 0.17 -0.75 4.49 3.76 2oe1A1 SER -1 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 2oe1A1 SER -1 HB3 -0.03 0.06 -0.09 -0.04 3.93 3.83 2oe1A1 SER 0 H -0.04 0.18 0.14 -0.55 8.46 8.19 2oe1A1 SER 0 HA -0.05 0.21 0.75 -0.75 4.49 4.65 2oe1A1 SER 0 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 2oe1A1 SER 0 HB3 -0.02 0.23 -0.37 -0.04 3.93 3.73 2oe1A1 TYR 1 H 0.08 0.19 0.13 -0.55 8.29 8.13 2oe1A1 TYR 1 HA -0.06 0.11 0.36 -0.75 4.56 4.22 2oe1A1 TYR 1 HB2 -0.06 0.09 0.16 -0.04 3.06 3.21 2oe1A1 TYR 1 HB3 -0.06 -0.04 0.09 -0.04 2.98 2.93 2oe1A1 TYR 1 HD2 -0.07 -0.00 -0.15 -0.04 7.15 6.89 2oe1A1 TYR 1 HE2 -0.27 -0.02 -0.11 -0.04 6.85 6.42 2oe1A1 THR 2 H 0.04 0.02 -0.32 -0.55 8.28 7.48 2oe1A1 THR 2 HA -0.11 0.08 0.28 -0.75 4.39 3.88 2oe1A1 THR 2 HB -0.00 -0.01 -0.00 -0.04 4.32 4.27 2oe1A1 THR 2 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2oe1A1 SER 3 H -0.07 0.14 -0.24 -0.55 8.46 7.74 2oe1A1 SER 3 HA -0.05 0.18 0.53 -0.75 4.49 4.39 2oe1A1 SER 3 HB2 -0.03 0.02 0.07 -0.04 3.95 3.98 2oe1A1 SER 3 HB3 -0.03 -0.05 -0.03 -0.04 3.93 3.78 2oe1A1 ILE 4 H -0.11 0.28 -0.11 -0.55 8.25 7.76 2oe1A1 ILE 4 HA -0.03 0.00 0.37 -0.75 4.18 3.78 2oe1A1 ILE 4 HB 0.01 0.23 0.05 -0.04 1.89 2.14 2oe1A1 ILE 4 HG12 -0.23 0.16 -0.01 -0.04 1.49 1.36 2oe1A1 ILE 4 HG13 -0.15 -0.01 -0.29 -0.04 1.21 0.72 2oe1A1 ILE 4 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 2oe1A1 ILE 4 HD13 -0.03 -0.06 -0.33 -0.04 0.88 0.42 2oe1A1 THR 5 H -0.01 0.12 0.20 -0.55 8.28 8.05 2oe1A1 THR 5 HA -0.02 0.04 0.41 -0.75 4.39 4.07 2oe1A1 THR 5 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 2oe1A1 THR 5 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.00 2oe1A1 LYS 6 H -0.01 0.16 0.19 -0.55 8.42 8.20 2oe1A1 LYS 6 HA -0.00 0.28 1.07 -0.75 4.32 4.92 2oe1A1 LYS 6 HB2 -0.00 0.09 0.00 -0.04 1.87 1.92 2oe1A1 LYS 6 HB3 0.00 -0.03 0.13 -0.04 1.79 1.86 2oe1A1 LYS 6 HG2 0.02 -0.03 -0.31 -0.04 1.46 1.10 2oe1A1 LYS 6 HG3 0.04 0.04 -0.07 -0.04 1.46 1.44 2oe1A1 LYS 6 HD2 0.06 -0.16 -0.02 -0.04 1.69 1.53 2oe1A1 LYS 6 HD3 0.15 0.03 -0.07 -0.04 1.68 1.76 2oe1A1 LYS 6 HE2 0.04 0.08 -0.02 -0.04 2.99 3.04 2oe1A1 LYS 6 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2oe1A1 LEU 7 H -0.01 0.68 0.30 -0.55 8.37 8.79 2oe1A1 LEU 7 HA 0.03 -0.00 0.53 -0.75 4.35 4.15 2oe1A1 LEU 7 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.63 2oe1A1 LEU 7 HB3 0.09 -0.08 0.01 -0.04 1.64 1.62 2oe1A1 LEU 7 HG -0.01 0.14 -0.02 -0.04 1.64 1.72 2oe1A1 LEU 7 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.90 2oe1A1 LEU 7 HD23 0.05 0.00 -0.20 -0.04 0.89 0.70 2oe1A1 THR 8 H 0.03 0.05 0.25 -0.55 8.28 8.06 2oe1A1 THR 8 HA 0.00 0.20 0.88 -0.75 4.39 4.72 2oe1A1 THR 8 HB 0.01 0.01 0.14 -0.04 4.32 4.43 2oe1A1 THR 8 HG23 0.01 0.07 -0.12 -0.04 1.22 1.13 2oe1A1 ASN 9 H 0.05 0.10 0.18 -0.55 8.53 8.30 2oe1A1 ASN 9 HA 0.02 0.19 0.44 -0.75 4.76 4.66 2oe1A1 ASN 9 HB2 0.03 -0.06 0.18 -0.04 2.88 2.99 2oe1A1 ASN 9 HB3 0.02 0.25 -0.01 -0.04 2.79 3.02 2oe1A1 ASN 9 HD21 0.03 0.07 -0.02 -0.04 7.03 7.06 2oe1A1 ASN 9 HD22 0.02 0.11 -0.14 -0.04 7.74 7.69 2oe1A1 LEU 10 H 0.05 0.24 0.14 -0.55 8.37 8.24 2oe1A1 LEU 10 HA 0.18 0.10 0.32 -0.75 4.35 4.19 2oe1A1 LEU 10 HB2 0.06 -0.00 0.13 -0.04 1.64 1.79 2oe1A1 LEU 10 HB3 0.12 0.10 -0.02 -0.04 1.64 1.80 2oe1A1 LEU 10 HG -0.00 -0.09 -0.07 -0.04 1.64 1.43 2oe1A1 LEU 10 HD13 0.02 0.04 -0.04 -0.04 0.93 0.90 2oe1A1 LEU 10 HD23 -0.06 0.04 -0.14 -0.04 0.89 0.70 2oe1A1 THR 11 H 0.07 0.08 -0.05 -0.55 8.28 7.83 2oe1A1 THR 11 HA 0.06 0.13 0.37 -0.75 4.39 4.20 2oe1A1 THR 11 HB 0.04 -0.06 0.06 -0.04 4.32 4.32 2oe1A1 THR 11 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2oe1A1 GLU 12 H 0.07 0.02 -0.29 -0.55 8.60 7.85 2oe1A1 GLU 12 HA 0.03 0.11 0.38 -0.75 4.29 4.06 2oe1A1 GLU 12 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 2oe1A1 GLU 12 HB3 0.07 -0.04 0.13 -0.04 1.99 2.11 2oe1A1 GLU 12 HG2 0.04 0.04 -0.25 -0.04 2.34 2.13 2oe1A1 GLU 12 HG3 0.03 0.06 -0.00 -0.04 2.34 2.38 2oe1A1 PHE 13 H 0.22 0.41 -0.06 -0.55 8.34 8.36 2oe1A1 PHE 13 HA 0.01 0.04 0.42 -0.75 4.62 4.33 2oe1A1 PHE 13 HB2 0.03 -0.07 0.03 -0.04 3.15 3.10 2oe1A1 PHE 13 HB3 0.03 0.03 0.17 -0.04 3.06 3.25 2oe1A1 PHE 13 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.24 2oe1A1 PHE 13 HE2 0.12 0.02 -0.11 -0.04 7.38 7.37 2oe1A1 PHE 13 HZ 0.08 0.06 -0.15 -0.04 7.32 7.27 2oe1A1 ARG 14 H 0.10 0.67 -0.04 -0.55 8.46 8.64 2oe1A1 ARG 14 HA -0.50 0.05 0.30 -0.75 4.34 3.43 2oe1A1 ARG 14 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 2oe1A1 ARG 14 HB3 -0.06 0.01 -0.01 -0.04 1.80 1.70 2oe1A1 ARG 14 HG2 -0.05 -0.00 -0.00 -0.04 1.67 1.58 2oe1A1 ARG 14 HG3 0.28 0.07 0.06 -0.04 1.67 2.03 2oe1A1 ARG 14 HD2 0.03 0.03 -0.01 -0.04 3.22 3.22 2oe1A1 ARG 14 HD3 0.12 -0.00 -0.02 -0.04 3.22 3.28 2oe1A1 ASN 15 H -0.04 0.42 -0.20 -0.55 8.53 8.17 2oe1A1 ASN 15 HA -0.05 0.08 0.50 -0.75 4.76 4.53 2oe1A1 ASN 15 HB2 -0.01 0.08 0.15 -0.04 2.88 3.06 2oe1A1 ASN 15 HB3 -0.02 -0.02 -0.01 -0.04 2.79 2.71 2oe1A1 ASN 15 HD21 0.00 -0.08 0.01 -0.04 7.03 6.92 2oe1A1 ASN 15 HD22 0.01 0.54 0.15 -0.04 7.74 8.39 2oe1A1 LEU 16 H -0.06 0.56 -0.11 -0.55 8.37 8.22 2oe1A1 LEU 16 HA -0.03 0.03 0.40 -0.75 4.35 4.00 2oe1A1 LEU 16 HB2 -0.01 0.02 0.10 -0.04 1.64 1.70 2oe1A1 LEU 16 HB3 -0.03 0.05 0.06 -0.04 1.64 1.67 2oe1A1 LEU 16 HG -0.01 -0.00 -0.01 -0.04 1.64 1.58 2oe1A1 LEU 16 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2oe1A1 LEU 16 HD23 -0.02 0.00 -0.26 -0.04 0.89 0.57 2oe1A1 ILE 17 H -0.18 0.40 -0.33 -0.55 8.25 7.59 2oe1A1 ILE 17 HA -0.10 0.01 0.38 -0.75 4.18 3.72 2oe1A1 ILE 17 HB -0.25 0.17 0.05 -0.04 1.89 1.81 2oe1A1 ILE 17 HG12 -0.18 -0.06 -0.14 -0.04 1.49 1.07 2oe1A1 ILE 17 HG13 -0.35 0.12 -0.02 -0.04 1.21 0.91 2oe1A1 ILE 17 HG23 -0.11 0.02 -0.44 -0.04 0.93 0.36 2oe1A1 ILE 17 HD13 -0.81 -0.05 -0.14 -0.04 0.88 -0.16 2oe1A1 LYS 18 H -0.10 0.32 -0.19 -0.55 8.42 7.90 2oe1A1 LYS 18 HA -0.05 0.18 0.35 -0.75 4.32 4.05 2oe1A1 LYS 18 HB2 -0.05 0.06 0.16 -0.04 1.87 2.01 2oe1A1 LYS 18 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.69 2oe1A1 LYS 18 HG2 -0.05 0.07 0.10 -0.04 1.46 1.54 2oe1A1 LYS 18 HG3 -0.07 0.18 0.13 -0.04 1.46 1.65 2oe1A1 LYS 18 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 2oe1A1 LYS 18 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 2oe1A1 LYS 18 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.90 2oe1A1 LYS 18 HE3 -0.04 0.05 -0.03 -0.04 2.99 2.92 2oe1A1 GLN 19 H -0.04 0.29 -0.43 -0.55 8.47 7.74 2oe1A1 GLN 19 HA -0.02 0.04 0.43 -0.75 4.36 4.05 2oe1A1 GLN 19 HB2 -0.02 0.05 0.08 -0.04 2.15 2.21 2oe1A1 GLN 19 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.94 2oe1A1 GLN 19 HG2 -0.01 -0.06 -0.01 -0.04 2.40 2.28 2oe1A1 GLN 19 HG3 -0.02 0.06 -0.02 -0.04 2.39 2.36 2oe1A1 GLN 19 HE21 -0.01 -0.09 -0.11 -0.04 6.97 6.72 2oe1A1 GLN 19 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 2oe1A1 ASN 20 H -0.04 0.44 -0.43 -0.55 8.53 7.96 2oe1A1 ASN 20 HA -0.02 0.12 0.93 -0.75 4.76 5.03 2oe1A1 ASN 20 HB2 -0.04 0.14 0.03 -0.04 2.88 2.97 2oe1A1 ASN 20 HB3 -0.03 -0.04 -0.13 -0.04 2.79 2.55 2oe1A1 ASN 20 HD21 -0.01 -0.10 -0.08 -0.04 7.03 6.80 2oe1A1 ASN 20 HD22 -0.03 0.60 0.04 -0.04 7.74 8.31 2oe1A1 ASP 21 H -0.01 0.20 0.22 -0.55 8.40 8.25 2oe1A1 ASP 21 HA -0.02 -0.02 0.64 -0.75 4.63 4.47 2oe1A1 ASP 21 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 2oe1A1 ASP 21 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 2oe1A1 LYS 22 H -0.03 0.15 0.03 -0.55 8.42 8.02 2oe1A1 LYS 22 HA -0.05 0.32 0.77 -0.75 4.32 4.61 2oe1A1 LYS 22 HB2 -0.03 0.04 0.19 -0.04 1.87 2.02 2oe1A1 LYS 22 HB3 -0.06 0.01 0.09 -0.04 1.79 1.79 2oe1A1 LYS 22 HG2 -0.02 0.19 0.04 -0.04 1.46 1.63 2oe1A1 LYS 22 HG3 -0.01 -0.17 -0.35 -0.04 1.46 0.89 2oe1A1 LYS 22 HD2 0.02 0.09 -0.13 -0.04 1.69 1.63 2oe1A1 LYS 22 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 2oe1A1 LYS 22 HE2 0.00 0.12 -0.02 -0.04 2.99 3.05 2oe1A1 LYS 22 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2oe1A1 LEU 23 H -0.09 0.56 0.30 -0.55 8.37 8.59 2oe1A1 LEU 23 HA -0.14 0.36 1.01 -0.75 4.35 4.83 2oe1A1 LEU 23 HB2 -0.06 0.02 -0.34 -0.04 1.64 1.22 2oe1A1 LEU 23 HB3 -0.06 -0.13 -0.03 -0.04 1.64 1.38 2oe1A1 LEU 23 HG -0.05 -0.01 -0.37 -0.04 1.64 1.17 2oe1A1 LEU 23 HD13 -0.04 0.06 -0.14 -0.04 0.93 0.78 2oe1A1 LEU 23 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.56 2oe1A1 VAL 24 H -0.25 0.76 0.37 -0.55 8.24 8.57 2oe1A1 VAL 24 HA -0.07 0.22 0.79 -0.75 4.13 4.31 2oe1A1 VAL 24 HB -0.70 -0.02 0.09 -0.04 2.12 1.46 2oe1A1 VAL 24 HG13 0.15 -0.03 -0.21 -0.04 0.97 0.84 2oe1A1 VAL 24 HG23 -0.49 0.01 -0.19 -0.04 0.95 0.24 2oe1A1 ILE 25 H 0.07 0.69 0.25 -0.55 8.25 8.71 2oe1A1 ILE 25 HA -0.01 0.22 0.89 -0.75 4.18 4.52 2oe1A1 ILE 25 HB 0.06 -0.07 0.12 -0.04 1.89 1.96 2oe1A1 ILE 25 HG12 0.01 0.01 -0.18 -0.04 1.49 1.30 2oe1A1 ILE 25 HG13 0.05 0.09 -0.18 -0.04 1.21 1.14 2oe1A1 ILE 25 HG23 -0.60 -0.03 -0.33 -0.04 0.93 -0.07 2oe1A1 ILE 25 HD13 0.26 -0.01 -0.14 -0.04 0.88 0.95 2oe1A1 ASP 26 H 0.05 0.72 0.26 -0.55 8.40 8.88 2oe1A1 ASP 26 HA -0.05 0.16 0.79 -0.75 4.63 4.77 2oe1A1 ASP 26 HB2 0.41 0.04 0.02 -0.04 2.71 3.15 2oe1A1 ASP 26 HB3 0.19 -0.01 0.23 -0.04 2.70 3.07 2oe1A1 PHE 27 H 0.03 0.79 0.26 -0.55 8.34 8.87 2oe1A1 PHE 27 HA -0.03 0.20 0.91 -0.75 4.62 4.94 2oe1A1 PHE 27 HB2 -0.12 0.11 0.29 -0.04 3.15 3.39 2oe1A1 PHE 27 HB3 -0.10 -0.05 0.03 -0.04 3.06 2.89 2oe1A1 PHE 27 HD2 -0.07 0.06 -0.06 -0.04 7.28 7.17 2oe1A1 PHE 27 HE2 -0.06 -0.04 -0.22 -0.04 7.38 7.02 2oe1A1 PHE 27 HZ -0.14 0.02 -0.18 -0.04 7.32 6.98 2oe1A1 TYR 28 H -0.16 0.64 0.40 -0.55 8.29 8.61 2oe1A1 TYR 28 HA -0.12 0.13 0.96 -0.75 4.56 4.77 2oe1A1 TYR 28 HB2 -0.09 -0.01 0.00 -0.04 3.06 2.92 2oe1A1 TYR 28 HB3 -0.03 0.07 -0.31 -0.04 2.98 2.66 2oe1A1 TYR 28 HD2 -0.03 0.10 -0.29 -0.04 7.15 6.89 2oe1A1 TYR 28 HE2 -0.00 -0.03 -0.22 -0.04 6.85 6.56 2oe1A1 ALA 29 H -0.19 0.29 0.20 -0.55 8.40 8.15 2oe1A1 ALA 29 HA -0.34 0.04 0.72 -0.75 4.34 4.01 2oe1A1 ALA 29 HB3 -0.95 0.03 0.08 -0.04 1.41 0.52 2oe1A1 THR 30 H -0.13 0.15 0.12 -0.55 8.28 7.87 2oe1A1 THR 30 HA 0.05 0.15 0.45 -0.75 4.39 4.28 2oe1A1 THR 30 HB 0.09 0.09 0.03 -0.04 4.32 4.49 2oe1A1 THR 30 HG23 0.18 0.01 0.02 -0.04 1.22 1.39 2oe1A1 TRP 31 H -0.67 0.01 -0.16 -0.55 7.97 6.60 2oe1A1 TRP 31 HA 0.03 0.18 0.50 -0.75 4.62 4.58 2oe1A1 TRP 31 HB2 0.02 0.04 0.09 -0.04 3.23 3.34 2oe1A1 TRP 31 HB3 0.02 0.03 0.06 -0.04 3.23 3.29 2oe1A1 TRP 31 HD1 0.02 0.01 0.03 -0.04 7.22 7.24 2oe1A1 TRP 31 HE1 -0.00 0.00 0.02 -0.04 10.20 10.18 2oe1A1 TRP 31 HE3 0.02 0.01 -0.37 -0.04 7.59 7.20 2oe1A1 TRP 31 HZ2 -0.01 0.04 -0.03 -0.04 7.44 7.40 2oe1A1 TRP 31 HZ3 0.01 0.00 -0.04 -0.04 7.13 7.06 2oe1A1 TRP 31 HH2 -0.00 0.06 -0.02 -0.04 7.19 7.18 2oe1A1 CYS 32 H -0.59 0.28 -0.55 -0.55 8.50 7.09 2oe1A1 CYS 32 HA -0.01 0.11 0.37 -0.75 4.58 4.30 2oe1A1 CYS 32 HB2 -1.58 -0.03 0.03 -0.04 2.97 1.35 2oe1A1 CYS 32 HB3 -0.54 0.06 0.19 -0.04 2.97 2.64 2oe1A1 GLY 33 H 0.06 0.19 0.23 -0.55 8.43 8.37 2oe1A1 GLY 33 HA2 0.00 0.09 0.30 -0.51 4.01 3.89 2oe1A1 GLY 33 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 2oe1A1 PRO 34 HA 0.00 0.11 0.71 -0.51 4.44 4.75 2oe1A1 PRO 34 HB2 -0.01 0.15 0.08 -0.04 2.28 2.46 2oe1A1 PRO 34 HB3 0.01 -0.01 0.19 -0.04 2.02 2.18 2oe1A1 PRO 34 HG2 0.02 0.10 0.12 -0.04 2.03 2.23 2oe1A1 PRO 34 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 2oe1A1 PRO 34 HD2 -0.00 0.05 0.07 -0.04 3.68 3.75 2oe1A1 PRO 34 HD3 0.03 0.09 0.18 -0.04 3.65 3.91 2oe1A1 CYS 35 H -0.08 0.16 -0.40 -0.55 8.50 7.64 2oe1A1 CYS 35 HA -0.03 0.07 0.48 -0.75 4.58 4.35 2oe1A1 CYS 35 HB2 -0.13 0.31 0.19 -0.04 2.97 3.29 2oe1A1 CYS 35 HB3 -0.05 -0.01 0.01 -0.04 2.97 2.88 2oe1A1 LYS 36 H -0.08 0.44 -0.01 -0.55 8.42 8.21 2oe1A1 LYS 36 HA -0.18 0.02 0.36 -0.75 4.32 3.76 2oe1A1 LYS 36 HB2 -0.04 0.08 0.13 -0.04 1.87 2.00 2oe1A1 LYS 36 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.69 2oe1A1 LYS 36 HG2 -0.07 -0.03 0.02 -0.04 1.46 1.33 2oe1A1 LYS 36 HG3 -0.06 0.20 -0.04 -0.04 1.46 1.52 2oe1A1 LYS 36 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 2oe1A1 LYS 36 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2oe1A1 LYS 36 HE2 0.01 0.24 0.04 -0.04 2.99 3.23 2oe1A1 LYS 36 HE3 0.03 -0.05 -0.30 -0.04 2.99 2.63 2oe1A1 MET 37 H -0.03 0.55 -0.12 -0.55 8.47 8.32 2oe1A1 MET 37 HA 0.01 0.03 0.46 -0.75 4.52 4.26 2oe1A1 MET 37 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 2oe1A1 MET 37 HB3 0.01 0.06 0.18 -0.04 2.03 2.25 2oe1A1 MET 37 HG2 0.08 -0.03 0.08 -0.04 2.63 2.72 2oe1A1 MET 37 HG3 0.03 -0.02 0.04 -0.04 2.56 2.57 2oe1A1 MET 37 HE3 -0.03 0.02 0.05 -0.04 2.10 2.09 2oe1A1 MET 38 H -0.00 0.37 -0.38 -0.55 8.47 7.91 2oe1A1 MET 38 HA 0.13 0.01 0.44 -0.75 4.52 4.35 2oe1A1 MET 38 HB2 0.11 0.15 0.15 -0.04 2.15 2.51 2oe1A1 MET 38 HB3 0.21 -0.08 0.05 -0.04 2.03 2.16 2oe1A1 MET 38 HG2 0.07 0.14 0.07 -0.04 2.63 2.87 2oe1A1 MET 38 HG3 0.28 -0.01 -0.03 -0.04 2.56 2.76 2oe1A1 MET 38 HE3 -0.15 0.00 -0.15 -0.04 2.10 1.76 2oe1A1 GLN 39 H -0.15 0.43 -0.40 -0.55 8.47 7.81 2oe1A1 GLN 39 HA -0.31 -0.03 0.30 -0.75 4.36 3.58 2oe1A1 GLN 39 HB2 -0.28 0.21 0.15 -0.04 2.15 2.18 2oe1A1 GLN 39 HB3 -0.46 -0.12 -0.01 -0.04 2.02 1.39 2oe1A1 GLN 39 HG2 -2.26 -0.07 -0.03 -0.04 2.40 -0.01 2oe1A1 GLN 39 HG3 -0.60 0.22 0.04 -0.04 2.39 2.01 2oe1A1 GLN 39 HE21 -0.17 -0.01 -0.05 -0.04 6.97 6.70 2oe1A1 GLN 39 HE22 -0.42 -0.04 -0.17 -0.04 7.69 7.02 2oe1A1 PRO 40 HA -0.07 0.03 0.66 -0.51 4.44 4.55 2oe1A1 PRO 40 HB2 -0.18 0.04 -0.03 -0.04 2.28 2.07 2oe1A1 PRO 40 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 2oe1A1 PRO 40 HG2 -0.12 0.10 0.07 -0.04 2.03 2.04 2oe1A1 PRO 40 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 2oe1A1 PRO 40 HD2 -0.04 0.29 -0.10 -0.04 3.68 3.78 2oe1A1 PRO 40 HD3 -0.10 0.11 0.13 -0.04 3.65 3.75 2oe1A1 HIS 41 H 0.02 0.27 -0.26 -0.55 8.41 7.90 2oe1A1 HIS 41 HA -0.03 0.06 0.60 -0.75 4.63 4.50 2oe1A1 HIS 41 HB2 -0.04 0.14 0.13 -0.04 3.26 3.46 2oe1A1 HIS 41 HB3 -0.05 -0.04 -0.01 -0.04 3.20 3.07 2oe1A1 HIS 41 HD2 -0.02 -0.00 0.01 -0.04 6.97 6.92 2oe1A1 HIS 41 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2oe1A1 LEU 42 H 0.06 0.60 -0.03 -0.55 8.37 8.45 2oe1A1 LEU 42 HA -0.02 0.05 0.45 -0.75 4.35 4.07 2oe1A1 LEU 42 HB2 0.13 0.09 0.07 -0.04 1.64 1.89 2oe1A1 LEU 42 HB3 0.14 -0.00 0.05 -0.04 1.64 1.79 2oe1A1 LEU 42 HG 0.00 -0.01 -0.08 -0.04 1.64 1.50 2oe1A1 LEU 42 HD13 0.25 -0.00 -0.07 -0.04 0.93 1.07 2oe1A1 LEU 42 HD23 0.33 -0.00 -0.10 -0.04 0.89 1.08 2oe1A1 THR 43 H -0.01 0.49 -0.04 -0.55 8.28 8.17 2oe1A1 THR 43 HA -0.09 -0.01 0.48 -0.75 4.39 4.02 2oe1A1 THR 43 HB -0.04 0.16 0.22 -0.04 4.32 4.61 2oe1A1 THR 43 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.17 2oe1A1 LYS 44 H -0.06 0.39 -0.25 -0.55 8.42 7.94 2oe1A1 LYS 44 HA -0.06 0.06 0.50 -0.75 4.32 4.07 2oe1A1 LYS 44 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 2oe1A1 LYS 44 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 2oe1A1 LYS 44 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.40 2oe1A1 LYS 44 HG3 -0.07 0.04 0.08 -0.04 1.46 1.46 2oe1A1 LYS 44 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.53 2oe1A1 LYS 44 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2oe1A1 LYS 44 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 2oe1A1 LYS 44 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.88 2oe1A1 LEU 45 H -0.06 0.43 -0.17 -0.55 8.37 8.03 2oe1A1 LEU 45 HA 0.17 0.02 0.47 -0.75 4.35 4.25 2oe1A1 LEU 45 HB2 -0.09 0.04 0.11 -0.04 1.64 1.67 2oe1A1 LEU 45 HB3 0.20 -0.01 -0.04 -0.04 1.64 1.75 2oe1A1 LEU 45 HG 0.06 0.10 0.05 -0.04 1.64 1.80 2oe1A1 LEU 45 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.73 2oe1A1 LEU 45 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.96 2oe1A1 ILE 46 H -0.43 0.69 -0.07 -0.55 8.25 7.90 2oe1A1 ILE 46 HA -0.94 0.07 0.38 -0.75 4.18 2.94 2oe1A1 ILE 46 HB -0.27 0.07 0.08 -0.04 1.89 1.72 2oe1A1 ILE 46 HG12 -0.63 -0.01 -0.07 -0.04 1.49 0.74 2oe1A1 ILE 46 HG13 -1.20 0.02 -0.05 -0.04 1.21 -0.06 2oe1A1 ILE 46 HG23 -0.12 -0.01 -0.31 -0.04 0.93 0.45 2oe1A1 ILE 46 HD13 -0.12 -0.06 -0.40 -0.04 0.88 0.26 2oe1A1 GLN 47 H -0.12 0.37 -0.27 -0.55 8.47 7.91 2oe1A1 GLN 47 HA -0.05 0.09 0.51 -0.75 4.36 4.16 2oe1A1 GLN 47 HB2 -0.06 0.04 0.14 -0.04 2.15 2.22 2oe1A1 GLN 47 HB3 -0.05 -0.08 0.05 -0.04 2.02 1.89 2oe1A1 GLN 47 HG2 -0.04 -0.02 0.04 -0.04 2.40 2.34 2oe1A1 GLN 47 HG3 -0.07 0.10 0.06 -0.04 2.39 2.44 2oe1A1 GLN 47 HE21 -0.04 -0.18 -0.00 -0.04 6.97 6.71 2oe1A1 GLN 47 HE22 -0.04 0.48 0.11 -0.04 7.69 8.20 2oe1A1 ALA 48 H -0.04 0.36 -0.17 -0.55 8.40 8.01 2oe1A1 ALA 48 HA -0.17 0.01 0.46 -0.75 4.34 3.89 2oe1A1 ALA 48 HB3 -0.17 -0.03 0.09 -0.04 1.41 1.27 2oe1A1 TYR 49 H 0.13 0.48 -0.35 -0.55 8.29 8.00 2oe1A1 TYR 49 HA 0.06 0.10 0.79 -0.75 4.56 4.75 2oe1A1 TYR 49 HB2 0.32 0.10 0.11 -0.04 3.06 3.55 2oe1A1 TYR 49 HB3 0.13 -0.09 0.06 -0.04 2.98 3.05 2oe1A1 TYR 49 HD2 0.08 0.08 -0.03 -0.04 7.15 7.24 2oe1A1 TYR 49 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.74 2oe1A1 PRO 50 HA 0.10 0.22 0.53 -0.51 4.44 4.78 2oe1A1 PRO 50 HB2 0.03 -0.05 0.04 -0.04 2.28 2.26 2oe1A1 PRO 50 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2oe1A1 PRO 50 HG2 0.01 -0.05 0.00 -0.04 2.03 1.95 2oe1A1 PRO 50 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 2oe1A1 PRO 50 HD2 -0.03 0.10 0.00 -0.04 3.68 3.71 2oe1A1 PRO 50 HD3 -0.04 0.36 -0.30 -0.04 3.65 3.63 2oe1A1 ASP 51 H 0.11 0.08 -0.36 -0.55 8.40 7.67 2oe1A1 ASP 51 HA 0.05 0.08 0.53 -0.75 4.63 4.54 2oe1A1 ASP 51 HB2 0.05 -0.01 0.06 -0.04 2.71 2.77 2oe1A1 ASP 51 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 2oe1A1 VAL 52 H 0.19 0.51 -0.41 -0.55 8.24 7.99 2oe1A1 VAL 52 HA -0.01 0.12 0.75 -0.75 4.13 4.23 2oe1A1 VAL 52 HB 0.23 0.16 0.04 -0.04 2.12 2.50 2oe1A1 VAL 52 HG13 -0.51 -0.04 -0.36 -0.04 0.97 0.02 2oe1A1 VAL 52 HG23 0.04 -0.03 -0.16 -0.04 0.95 0.76 2oe1A1 ARG 53 H -0.04 0.58 0.26 -0.55 8.46 8.71 2oe1A1 ARG 53 HA 0.12 0.14 0.83 -0.75 4.34 4.67 2oe1A1 ARG 53 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 2oe1A1 ARG 53 HB3 -0.02 0.01 0.20 -0.04 1.80 1.96 2oe1A1 ARG 53 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.52 2oe1A1 ARG 53 HG3 0.03 -0.03 -0.37 -0.04 1.67 1.26 2oe1A1 ARG 53 HD2 0.08 0.05 0.09 -0.04 3.22 3.39 2oe1A1 ARG 53 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 2oe1A1 PHE 54 H 0.36 0.24 0.18 -0.55 8.34 8.57 2oe1A1 PHE 54 HA 0.03 0.21 0.99 -0.75 4.62 5.08 2oe1A1 PHE 54 HB2 0.02 -0.03 0.07 -0.04 3.15 3.16 2oe1A1 PHE 54 HB3 0.04 -0.02 -0.04 -0.04 3.06 2.99 2oe1A1 PHE 54 HD2 0.04 0.04 -0.09 -0.04 7.28 7.23 2oe1A1 PHE 54 HE2 0.02 0.11 -0.09 -0.04 7.38 7.38 2oe1A1 PHE 54 HZ 0.01 0.01 -0.21 -0.04 7.32 7.08 2oe1A1 VAL 55 H 0.07 0.73 0.41 -0.55 8.24 8.91 2oe1A1 VAL 55 HA 0.03 0.20 0.70 -0.75 4.13 4.30 2oe1A1 VAL 55 HB 0.00 0.03 0.09 -0.04 2.12 2.21 2oe1A1 VAL 55 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 2oe1A1 VAL 55 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.76 2oe1A1 LYS 56 H -0.02 0.67 0.38 -0.55 8.42 8.91 2oe1A1 LYS 56 HA 0.01 0.13 0.94 -0.75 4.32 4.64 2oe1A1 LYS 56 HB2 0.13 -0.05 0.10 -0.04 1.87 2.01 2oe1A1 LYS 56 HB3 -0.06 0.02 -0.12 -0.04 1.79 1.59 2oe1A1 LYS 56 HG2 -0.13 0.20 -0.15 -0.04 1.46 1.33 2oe1A1 LYS 56 HG3 0.04 -0.15 -0.12 -0.04 1.46 1.18 2oe1A1 LYS 56 HD2 -0.58 -0.14 -0.10 -0.04 1.69 0.82 2oe1A1 LYS 56 HD3 -0.99 0.05 -0.07 -0.04 1.68 0.62 2oe1A1 LYS 56 HE2 -0.27 0.28 -0.14 -0.04 2.99 2.82 2oe1A1 LYS 56 HE3 -0.14 -0.16 -0.09 -0.04 2.99 2.56 2oe1A1 CYS 57 H 0.09 0.67 0.33 -0.55 8.50 9.04 2oe1A1 CYS 57 HA -0.07 0.17 0.86 -0.75 4.58 4.79 2oe1A1 CYS 57 HB2 -0.36 0.02 -0.25 -0.04 2.97 2.34 2oe1A1 CYS 57 HB3 -0.70 -0.04 -0.00 -0.04 2.97 2.19 2oe1A1 ASP 58 H -0.17 0.26 0.12 -0.55 8.40 8.06 2oe1A1 ASP 58 HA -1.01 0.20 0.70 -0.75 4.63 3.77 2oe1A1 ASP 58 HB2 -0.29 0.10 0.09 -0.04 2.71 2.57 2oe1A1 ASP 58 HB3 -0.14 0.04 0.22 -0.04 2.70 2.78 2oe1A1 VAL 59 H -0.26 0.70 0.37 -0.55 8.24 8.51 2oe1A1 VAL 59 HA -0.01 0.08 0.13 -0.75 4.13 3.57 2oe1A1 VAL 59 HB -0.02 0.04 -0.03 -0.04 2.12 2.08 2oe1A1 VAL 59 HG13 0.04 0.03 -0.07 -0.04 0.97 0.93 2oe1A1 VAL 59 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 2oe1A1 ASP 60 H -0.03 0.01 -0.12 -0.55 8.40 7.71 2oe1A1 ASP 60 HA 0.05 0.18 0.62 -0.75 4.63 4.72 2oe1A1 ASP 60 HB2 0.09 -0.09 0.06 -0.04 2.71 2.73 2oe1A1 ASP 60 HB3 0.09 0.08 0.01 -0.04 2.70 2.84 2oe1A1 GLU 61 H -0.04 -0.02 -0.16 -0.55 8.60 7.84 2oe1A1 GLU 61 HA 0.00 0.12 0.61 -0.75 4.29 4.26 2oe1A1 GLU 61 HB2 -0.04 0.00 0.15 -0.04 2.09 2.16 2oe1A1 GLU 61 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 2oe1A1 GLU 61 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 2oe1A1 GLU 61 HG3 0.01 -0.14 0.03 -0.04 2.34 2.20 2oe1A1 SER 62 H -0.03 0.41 -0.22 -0.55 8.46 8.07 2oe1A1 SER 62 HA -0.02 0.21 0.87 -0.75 4.49 4.79 2oe1A1 SER 62 HB2 -0.02 0.04 0.05 -0.04 3.95 3.97 2oe1A1 SER 62 HB3 -0.02 -0.19 0.02 -0.04 3.93 3.70 2oe1A1 PRO 63 HA -0.03 0.14 0.34 -0.51 4.44 4.38 2oe1A1 PRO 63 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 2oe1A1 PRO 63 HB3 -0.01 0.14 0.13 -0.04 2.02 2.25 2oe1A1 PRO 63 HG2 -0.01 -0.03 0.01 -0.04 2.03 1.95 2oe1A1 PRO 63 HG3 -0.00 0.10 0.03 -0.04 2.03 2.11 2oe1A1 PRO 63 HD2 -0.01 0.10 0.02 -0.04 3.68 3.74 2oe1A1 PRO 63 HD3 -0.01 0.31 -0.47 -0.04 3.65 3.44 2oe1A1 ASP 64 H -0.03 0.14 -0.32 -0.55 8.40 7.65 2oe1A1 ASP 64 HA -0.05 0.15 0.56 -0.75 4.63 4.53 2oe1A1 ASP 64 HB2 -0.03 0.03 0.03 -0.04 2.71 2.70 2oe1A1 ASP 64 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 2oe1A1 ILE 65 H -0.07 0.23 -0.25 -0.55 8.25 7.61 2oe1A1 ILE 65 HA -0.33 0.08 0.41 -0.75 4.18 3.58 2oe1A1 ILE 65 HB -0.03 0.12 -0.03 -0.04 1.89 1.90 2oe1A1 ILE 65 HG12 -0.14 -0.04 -0.27 -0.04 1.49 1.00 2oe1A1 ILE 65 HG13 -0.07 -0.07 -0.15 -0.04 1.21 0.88 2oe1A1 ILE 65 HG23 -0.59 0.01 -0.15 -0.04 0.93 0.16 2oe1A1 ILE 65 HD13 -0.01 -0.00 -0.36 -0.04 0.88 0.47 2oe1A1 ALA 66 H -0.07 0.39 -0.14 -0.55 8.40 8.04 2oe1A1 ALA 66 HA -0.58 0.04 0.27 -0.75 4.34 3.32 2oe1A1 ALA 66 HB3 -0.11 0.04 0.03 -0.04 1.41 1.33 2oe1A1 LYS 67 H -0.12 0.43 -0.29 -0.55 8.42 7.89 2oe1A1 LYS 67 HA -0.11 0.04 0.46 -0.75 4.32 3.95 2oe1A1 LYS 67 HB2 -0.06 0.07 0.12 -0.04 1.87 1.95 2oe1A1 LYS 67 HB3 -0.07 0.04 0.12 -0.04 1.79 1.84 2oe1A1 LYS 67 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 2oe1A1 LYS 67 HG3 -0.05 0.01 -0.19 -0.04 1.46 1.20 2oe1A1 LYS 67 HD2 -0.06 -0.03 0.11 -0.04 1.69 1.67 2oe1A1 LYS 67 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 2oe1A1 LYS 67 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2oe1A1 LYS 67 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2oe1A1 GLU 68 H -0.14 0.38 -0.25 -0.55 8.60 8.04 2oe1A1 GLU 68 HA -0.04 0.03 0.45 -0.75 4.29 3.98 2oe1A1 GLU 68 HB2 -0.09 0.02 0.15 -0.04 2.09 2.13 2oe1A1 GLU 68 HB3 -0.27 0.13 0.12 -0.04 1.99 1.92 2oe1A1 GLU 68 HG2 0.31 -0.03 -0.07 -0.04 2.34 2.50 2oe1A1 GLU 68 HG3 0.10 0.04 0.02 -0.04 2.34 2.46 2oe1A1 CYS 69 H -0.25 0.35 -0.40 -0.55 8.50 7.64 2oe1A1 CYS 69 HA -0.03 0.16 0.64 -0.75 4.58 4.60 2oe1A1 CYS 69 HB2 -0.64 0.01 0.01 -0.04 2.97 2.30 2oe1A1 CYS 69 HB3 -0.23 -0.04 0.05 -0.04 2.97 2.70 2oe1A1 GLU 70 H -0.13 0.40 -0.69 -0.55 8.60 7.63 2oe1A1 GLU 70 HA -0.10 0.02 0.29 -0.75 4.29 3.74 2oe1A1 GLU 70 HB2 -0.06 0.06 -0.03 -0.04 2.09 2.02 2oe1A1 GLU 70 HB3 -0.05 -0.09 0.12 -0.04 1.99 1.93 2oe1A1 GLU 70 HG2 -0.05 0.15 -0.13 -0.04 2.34 2.27 2oe1A1 GLU 70 HG3 -0.03 -0.05 -0.07 -0.04 2.34 2.15 2oe1A1 VAL 71 H -0.25 0.60 -0.11 -0.55 8.24 7.92 2oe1A1 VAL 71 HA -0.18 0.06 0.48 -0.75 4.13 3.73 2oe1A1 VAL 71 HB -0.42 -0.07 0.04 -0.04 2.12 1.62 2oe1A1 VAL 71 HG13 -0.16 -0.02 -0.25 -0.04 0.97 0.50 2oe1A1 VAL 71 HG23 -0.88 -0.01 -0.12 -0.04 0.95 -0.10 2oe1A1 THR 72 H -0.08 0.08 0.16 -0.55 8.28 7.90 2oe1A1 THR 72 HA -0.03 0.20 0.88 -0.75 4.39 4.69 2oe1A1 THR 72 HB -0.01 -0.04 -0.00 -0.04 4.32 4.23 2oe1A1 THR 72 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.01 2oe1A1 ALA 73 H -0.03 0.06 0.12 -0.55 8.40 8.00 2oe1A1 ALA 73 HA 0.01 0.11 0.50 -0.75 4.34 4.21 2oe1A1 ALA 73 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 2oe1A1 MET 74 H -0.00 0.16 0.13 -0.55 8.47 8.21 2oe1A1 MET 74 HA -0.07 0.20 0.81 -0.75 4.52 4.71 2oe1A1 MET 74 HB2 -0.14 -0.05 0.01 -0.04 2.15 1.92 2oe1A1 MET 74 HB3 -0.15 -0.07 0.06 -0.04 2.03 1.84 2oe1A1 MET 74 HG2 -0.01 0.07 -0.05 -0.04 2.63 2.60 2oe1A1 MET 74 HG3 -0.27 -0.09 -0.05 -0.04 2.56 2.10 2oe1A1 MET 74 HE3 0.02 0.02 -0.34 -0.04 2.10 1.76 2oe1A1 PRO 75 HA -0.13 0.27 0.52 -0.51 4.44 4.58 2oe1A1 PRO 75 HB2 -0.75 0.10 -0.14 -0.04 2.28 1.45 2oe1A1 PRO 75 HB3 -0.13 -0.04 0.02 -0.04 2.02 1.83 2oe1A1 PRO 75 HG2 0.08 0.08 -0.30 -0.04 2.03 1.85 2oe1A1 PRO 75 HG3 0.11 0.11 -0.15 -0.04 2.03 2.06 2oe1A1 PRO 75 HD2 0.01 -0.03 0.26 -0.04 3.68 3.88 2oe1A1 PRO 75 HD3 -0.02 -0.04 -0.27 -0.04 3.65 3.28 2oe1A1 THR 76 H -0.16 0.48 0.32 -0.55 8.28 8.37 2oe1A1 THR 76 HA -0.11 0.15 0.91 -0.75 4.39 4.59 2oe1A1 THR 76 HB -0.03 -0.07 0.17 -0.04 4.32 4.35 2oe1A1 THR 76 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 2oe1A1 PHE 77 H 0.08 0.79 0.31 -0.55 8.34 8.97 2oe1A1 PHE 77 HA 0.12 0.43 1.03 -0.75 4.62 5.45 2oe1A1 PHE 77 HB2 0.04 -0.05 0.20 -0.04 3.15 3.30 2oe1A1 PHE 77 HB3 0.04 0.02 -0.01 -0.04 3.06 3.07 2oe1A1 PHE 77 HD2 0.07 0.11 -0.11 -0.04 7.28 7.30 2oe1A1 PHE 77 HE2 0.06 0.07 -0.13 -0.04 7.38 7.34 2oe1A1 PHE 77 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.17 2oe1A1 VAL 78 H 0.22 0.52 0.33 -0.55 8.24 8.76 2oe1A1 VAL 78 HA 0.13 0.27 1.09 -0.75 4.13 4.87 2oe1A1 VAL 78 HB 0.29 -0.09 0.11 -0.04 2.12 2.39 2oe1A1 VAL 78 HG13 0.14 0.02 -0.06 -0.04 0.97 1.03 2oe1A1 VAL 78 HG23 0.28 0.01 -0.12 -0.04 0.95 1.07 2oe1A1 LEU 79 H 0.06 0.72 0.35 -0.55 8.37 8.95 2oe1A1 LEU 79 HA -0.01 0.34 1.02 -0.75 4.35 4.95 2oe1A1 LEU 79 HB2 -0.00 -0.07 0.02 -0.04 1.64 1.54 2oe1A1 LEU 79 HB3 -0.04 0.13 0.05 -0.04 1.64 1.74 2oe1A1 LEU 79 HG 0.03 -0.03 -0.21 -0.04 1.64 1.39 2oe1A1 LEU 79 HD13 -0.06 0.02 -0.23 -0.04 0.93 0.62 2oe1A1 LEU 79 HD23 0.03 -0.05 -0.36 -0.04 0.89 0.47 2oe1A1 GLY 80 H -0.05 0.71 0.40 -0.55 8.43 8.95 2oe1A1 GLY 80 HA2 -0.02 0.17 1.05 -0.51 4.01 4.71 2oe1A1 GLY 80 HA3 -0.03 -0.03 0.21 -0.51 4.01 3.64 2oe1A1 LYS 81 H -0.03 0.76 0.20 -0.55 8.42 8.80 2oe1A1 LYS 81 HA -0.03 0.30 0.86 -0.75 4.32 4.70 2oe1A1 LYS 81 HB2 -0.03 0.05 -0.09 -0.04 1.87 1.76 2oe1A1 LYS 81 HB3 -0.02 -0.08 -0.03 -0.04 1.79 1.62 2oe1A1 LYS 81 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.32 2oe1A1 LYS 81 HG3 -0.01 -0.02 -0.19 -0.04 1.46 1.19 2oe1A1 LYS 81 HD2 -0.02 0.02 0.12 -0.04 1.69 1.78 2oe1A1 LYS 81 HD3 -0.02 0.08 0.12 -0.04 1.68 1.82 2oe1A1 LYS 81 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 2oe1A1 LYS 81 HE3 -0.01 -0.11 0.00 -0.04 2.99 2.83 2oe1A1 ASP 82 H -0.02 0.60 0.35 -0.55 8.40 8.77 2oe1A1 ASP 82 HA -0.02 -0.03 0.41 -0.75 4.63 4.24 2oe1A1 ASP 82 HB2 -0.01 0.12 -0.14 -0.04 2.71 2.64 2oe1A1 ASP 82 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.80 2oe1A1 GLY 83 H -0.03 0.45 -0.01 -0.55 8.43 8.29 2oe1A1 GLY 83 HA2 -0.04 0.26 0.25 -0.51 4.01 3.97 2oe1A1 GLY 83 HA3 -0.03 0.03 0.41 -0.51 4.01 3.91 2oe1A1 GLN 84 H -0.03 0.14 -0.28 -0.55 8.47 7.75 2oe1A1 GLN 84 HA -0.04 0.03 0.64 -0.75 4.36 4.24 2oe1A1 GLN 84 HB2 -0.02 0.09 -0.36 -0.04 2.15 1.82 2oe1A1 GLN 84 HB3 -0.02 0.13 -0.08 -0.04 2.02 2.02 2oe1A1 GLN 84 HG2 -0.01 0.14 -0.13 -0.04 2.40 2.35 2oe1A1 GLN 84 HG3 -0.02 -0.06 -0.02 -0.04 2.39 2.25 2oe1A1 GLN 84 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 2oe1A1 GLN 84 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 2oe1A1 LEU 85 H -0.02 0.11 0.11 -0.55 8.37 8.03 2oe1A1 LEU 85 HA 0.00 0.12 0.78 -0.75 4.35 4.49 2oe1A1 LEU 85 HB2 0.04 -0.00 0.06 -0.04 1.64 1.69 2oe1A1 LEU 85 HB3 0.06 0.01 -0.01 -0.04 1.64 1.66 2oe1A1 LEU 85 HG -0.04 -0.03 -0.04 -0.04 1.64 1.50 2oe1A1 LEU 85 HD13 0.21 -0.01 -0.09 -0.04 0.93 1.00 2oe1A1 LEU 85 HD23 0.03 -0.00 -0.24 -0.04 0.89 0.63 2oe1A1 ILE 86 H 0.01 0.72 0.44 -0.55 8.25 8.88 2oe1A1 ILE 86 HA 0.01 0.21 1.01 -0.75 4.18 4.65 2oe1A1 ILE 86 HB -0.00 -0.04 0.03 -0.04 1.89 1.84 2oe1A1 ILE 86 HG12 -0.01 -0.03 -0.27 -0.04 1.49 1.14 2oe1A1 ILE 86 HG13 0.00 0.00 -0.09 -0.04 1.21 1.08 2oe1A1 ILE 86 HG23 -0.01 0.03 -0.20 -0.04 0.93 0.71 2oe1A1 ILE 86 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.67 2oe1A1 GLY 87 H 0.03 0.27 0.30 -0.55 8.43 8.48 2oe1A1 GLY 87 HA2 0.02 0.09 0.64 -0.51 4.01 4.25 2oe1A1 GLY 87 HA3 0.02 0.08 0.21 -0.51 4.01 3.81 2oe1A1 LYS 88 H 0.03 0.21 0.22 -0.55 8.42 8.33 2oe1A1 LYS 88 HA 0.08 0.34 1.18 -0.75 4.32 5.17 2oe1A1 LYS 88 HB2 0.03 -0.03 0.08 -0.04 1.87 1.90 2oe1A1 LYS 88 HB3 0.05 -0.04 -0.09 -0.04 1.79 1.67 2oe1A1 LYS 88 HG2 0.05 0.04 -0.07 -0.04 1.46 1.43 2oe1A1 LYS 88 HG3 0.03 -0.04 -0.24 -0.04 1.46 1.18 2oe1A1 LYS 88 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.59 2oe1A1 LYS 88 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.49 2oe1A1 LYS 88 HE2 -0.07 -0.06 -0.08 -0.04 2.99 2.74 2oe1A1 LYS 88 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 2oe1A1 ILE 89 H 0.15 0.77 0.35 -0.55 8.25 8.97 2oe1A1 ILE 89 HA 0.08 0.11 0.62 -0.75 4.18 4.24 2oe1A1 ILE 89 HB 0.19 -0.03 0.13 -0.04 1.89 2.14 2oe1A1 ILE 89 HG12 0.02 0.00 -0.06 -0.04 1.49 1.41 2oe1A1 ILE 89 HG13 0.05 0.10 -0.34 -0.04 1.21 0.98 2oe1A1 ILE 89 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.76 2oe1A1 ILE 89 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2oe1A1 ILE 90 H 0.07 0.20 0.09 -0.55 8.25 8.07 2oe1A1 ILE 90 HA 0.05 0.15 0.89 -0.75 4.18 4.52 2oe1A1 ILE 90 HB 0.03 -0.00 0.12 -0.04 1.89 1.99 2oe1A1 ILE 90 HG12 0.01 0.04 -0.08 -0.04 1.49 1.42 2oe1A1 ILE 90 HG13 0.04 -0.06 -0.20 -0.04 1.21 0.94 2oe1A1 ILE 90 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 2oe1A1 ILE 90 HD13 0.00 0.01 -0.01 -0.04 0.88 0.85 2oe1A1 GLY 91 H 0.04 0.77 0.24 -0.55 8.43 8.94 2oe1A1 GLY 91 HA2 0.04 0.04 0.24 -0.51 4.01 3.82 2oe1A1 GLY 91 HA3 0.05 0.13 0.55 -0.51 4.01 4.23 2oe1A1 ALA 92 H 0.05 0.14 0.09 -0.55 8.40 8.14 2oe1A1 ALA 92 HA 0.13 0.11 0.48 -0.75 4.34 4.30 2oe1A1 ALA 92 HB3 0.02 0.01 0.21 -0.04 1.41 1.61 2oe1A1 ASN 93 H 0.08 0.61 -0.09 -0.55 8.53 8.58 2oe1A1 ASN 93 HA -0.05 0.20 0.85 -0.75 4.76 5.00 2oe1A1 ASN 93 HB2 0.02 0.07 -0.17 -0.04 2.88 2.75 2oe1A1 ASN 93 HB3 0.02 0.07 0.04 -0.04 2.79 2.88 2oe1A1 ASN 93 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 2oe1A1 ASN 93 HD22 0.01 0.11 0.00 -0.04 7.74 7.83 2oe1A1 PRO 94 HA -0.18 0.09 0.31 -0.51 4.44 4.16 2oe1A1 PRO 94 HB2 -0.15 0.06 -0.04 -0.04 2.28 2.11 2oe1A1 PRO 94 HB3 -0.32 0.06 0.06 -0.04 2.02 1.78 2oe1A1 PRO 94 HG2 -0.43 0.07 0.05 -0.04 2.03 1.67 2oe1A1 PRO 94 HG3 -0.91 0.07 -0.00 -0.04 2.03 1.15 2oe1A1 PRO 94 HD2 -0.14 0.09 0.17 -0.04 3.68 3.77 2oe1A1 PRO 94 HD3 -0.18 0.28 -0.26 -0.04 3.65 3.45 2oe1A1 THR 95 H -0.06 0.12 -0.22 -0.55 8.28 7.57 2oe1A1 THR 95 HA -0.02 0.13 0.45 -0.75 4.39 4.20 2oe1A1 THR 95 HB -0.02 -0.04 0.08 -0.04 4.32 4.30 2oe1A1 THR 95 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.08 2oe1A1 ALA 96 H -0.03 0.09 -0.10 -0.55 8.40 7.81 2oe1A1 ALA 96 HA -0.02 0.08 0.44 -0.75 4.34 4.09 2oe1A1 ALA 96 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2oe1A1 LEU 97 H -0.08 0.40 -0.32 -0.55 8.37 7.83 2oe1A1 LEU 97 HA -0.10 0.04 0.35 -0.75 4.35 3.89 2oe1A1 LEU 97 HB2 -0.29 0.02 -0.02 -0.04 1.64 1.32 2oe1A1 LEU 97 HB3 -0.22 0.01 0.06 -0.04 1.64 1.45 2oe1A1 LEU 97 HG -0.23 0.04 -0.29 -0.04 1.64 1.13 2oe1A1 LEU 97 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 2oe1A1 LEU 97 HD23 -0.86 -0.01 -0.12 -0.04 0.89 -0.14 2oe1A1 GLU 98 H -0.08 0.57 -0.07 -0.55 8.60 8.48 2oe1A1 GLU 98 HA -0.12 0.03 0.40 -0.75 4.29 3.85 2oe1A1 GLU 98 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 2oe1A1 GLU 98 HB3 -0.00 0.03 0.13 -0.04 1.99 2.10 2oe1A1 GLU 98 HG2 0.05 0.00 -0.17 -0.04 2.34 2.18 2oe1A1 GLU 98 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 2oe1A1 LYS 99 H -0.04 0.54 -0.19 -0.55 8.42 8.17 2oe1A1 LYS 99 HA -0.03 0.02 0.41 -0.75 4.32 3.97 2oe1A1 LYS 99 HB2 -0.01 0.02 0.10 -0.04 1.87 1.93 2oe1A1 LYS 99 HB3 -0.02 0.05 0.12 -0.04 1.79 1.89 2oe1A1 LYS 99 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 2oe1A1 LYS 99 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.39 2oe1A1 LYS 99 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 2oe1A1 LYS 99 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 2oe1A1 LYS 99 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 2oe1A1 LYS 99 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2oe1A1 GLY 100 H -0.05 0.57 -0.12 -0.55 8.43 8.29 2oe1A1 GLY 100 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 2oe1A1 GLY 100 HA3 -0.05 0.03 0.25 -0.51 4.01 3.74 2oe1A1 ILE 101 H -0.14 0.56 -0.18 -0.55 8.25 7.94 2oe1A1 ILE 101 HA -0.18 0.01 0.38 -0.75 4.18 3.63 2oe1A1 ILE 101 HB -0.38 0.09 0.12 -0.04 1.89 1.68 2oe1A1 ILE 101 HG12 -0.26 -0.04 -0.07 -0.04 1.49 1.08 2oe1A1 ILE 101 HG13 -0.16 0.09 -0.01 -0.04 1.21 1.08 2oe1A1 ILE 101 HG23 -0.58 -0.01 -0.18 -0.04 0.93 0.12 2oe1A1 ILE 101 HD13 0.02 -0.04 -0.17 -0.04 0.88 0.66 2oe1A1 LYS 102 H -0.17 0.56 -0.14 -0.55 8.42 8.11 2oe1A1 LYS 102 HA -0.03 0.00 0.40 -0.75 4.32 3.94 2oe1A1 LYS 102 HB2 -0.03 0.15 0.15 -0.04 1.87 2.10 2oe1A1 LYS 102 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 2oe1A1 LYS 102 HG2 0.20 -0.03 0.03 -0.04 1.46 1.62 2oe1A1 LYS 102 HG3 0.02 0.09 0.00 -0.04 1.46 1.52 2oe1A1 LYS 102 HD2 0.05 -0.04 -0.06 -0.04 1.69 1.60 2oe1A1 LYS 102 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.67 2oe1A1 LYS 102 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.04 2oe1A1 LYS 102 HE3 0.24 0.02 -0.04 -0.04 2.99 3.17 2oe1A1 ASP 103 H -0.06 0.36 -0.47 -0.55 8.40 7.68 2oe1A1 ASP 103 HA -0.01 0.05 0.59 -0.75 4.63 4.50 2oe1A1 ASP 103 HB2 -0.03 0.14 0.09 -0.04 2.71 2.86 2oe1A1 ASP 103 HB3 -0.02 -0.07 0.07 -0.04 2.70 2.65 2oe1A1 LEU 104 H -0.06 0.40 -0.41 -0.55 8.37 7.76 2oe1A1 LEU 104 HA -0.03 0.05 0.26 -0.75 4.35 3.87 2oe1A1 LEU 104 HB2 -0.06 0.16 0.11 -0.04 1.64 1.81 2oe1A1 LEU 104 HB3 -0.05 -0.05 0.13 -0.04 1.64 1.64 2oe1A1 LEU 104 HG -0.08 0.16 0.06 -0.04 1.64 1.74 2oe1A1 LEU 104 HD13 -0.14 -0.04 0.02 -0.04 0.93 0.73 2oe1A1 LEU 104 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.73