============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 5 0.840 -15.496 6.355 3.595 -99.200 -91.000 PHE 15 1.000 -10.496 9.360 -4.703 -99.200 -91.000 HIS 17 0.900 -15.612 13.384 3.557 -99.200 -91.000 PHE 36 1.000 -20.597 -2.723 -2.132 -99.200 -91.000 TYR 41 0.840 -6.742 1.202 4.925 -99.200 -91.000 PHE 45 1.000 5.679 -6.787 3.327 -99.200 -91.000 PHE 55 1.000 -18.730 -3.723 3.138 -99.200 -91.000 TRP 74 1.040 4.345 -0.080 0.173 -99.200 -91.000 TRP6 74 1.020 5.004 -1.999 1.376 -99.200 -91.000 PHE 78 1.000 -0.349 2.599 -7.065 -99.200 -91.000 TYR 89 0.840 -15.185 -11.160 -2.967 -99.200 -91.000 PHE 97 1.000 -7.485 6.893 -4.563 -99.200 -91.000 TYR 108 0.840 -9.367 6.433 -14.814 -99.200 -91.000 PHE 109 1.000 -14.554 6.159 -7.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x2oA1 MET 1 HA 0.04 0.00 0.19 -0.75 4.52 3.99 2x2oA1 MET 1 HB2 0.01 0.00 -0.04 -0.04 2.15 2.08 2x2oA1 MET 1 HB3 0.04 0.00 -0.18 -0.04 2.03 1.85 2x2oA1 MET 1 HG2 0.06 0.00 -0.17 -0.04 2.63 2.48 2x2oA1 MET 1 HG3 0.04 -0.01 -0.04 -0.04 2.56 2.50 2x2oA1 MET 1 HE3 -0.01 0.02 -0.36 -0.04 2.10 1.70 2x2oA1 LEU 2 H 0.09 0.21 0.09 -0.55 8.37 8.21 2x2oA1 LEU 2 HA 0.08 0.20 0.55 -0.75 4.35 4.43 2x2oA1 LEU 2 HB2 0.07 -0.02 0.02 -0.04 1.64 1.67 2x2oA1 LEU 2 HB3 0.14 0.13 0.09 -0.04 1.64 1.96 2x2oA1 LEU 2 HG 0.09 -0.03 -0.43 -0.04 1.64 1.23 2x2oA1 LEU 2 HD13 0.04 0.01 -0.27 -0.04 0.93 0.68 2x2oA1 LEU 2 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2x2oA1 VAL 3 H 0.11 0.65 0.31 -0.55 8.24 8.76 2x2oA1 VAL 3 HA 0.25 0.24 0.97 -0.75 4.13 4.83 2x2oA1 VAL 3 HB 0.11 0.01 0.15 -0.04 2.12 2.35 2x2oA1 VAL 3 HG13 0.16 -0.04 -0.18 -0.04 0.97 0.87 2x2oA1 VAL 3 HG23 0.25 0.04 -0.14 -0.04 0.95 1.07 2x2oA1 ALA 4 H 0.29 0.62 0.29 -0.55 8.40 9.05 2x2oA1 ALA 4 HA -0.00 0.27 1.00 -0.75 4.34 4.86 2x2oA1 ALA 4 HB3 -0.16 -0.02 -0.00 -0.04 1.41 1.19 2x2oA1 TYR 5 H -0.21 0.50 0.40 -0.55 8.29 8.43 2x2oA1 TYR 5 HA 0.00 0.32 1.09 -0.75 4.56 5.22 2x2oA1 TYR 5 HB2 0.05 -0.01 0.04 -0.04 3.06 3.10 2x2oA1 TYR 5 HB3 0.03 0.05 -0.31 -0.04 2.98 2.71 2x2oA1 TYR 5 HD2 0.01 0.01 -0.39 -0.04 7.15 6.75 2x2oA1 TYR 5 HE2 0.00 -0.01 -0.27 -0.04 6.85 6.52 2x2oA1 ASP 6 H 0.17 0.50 0.38 -0.55 8.40 8.91 2x2oA1 ASP 6 HA -0.11 0.19 0.68 -0.75 4.63 4.63 2x2oA1 ASP 6 HB2 -0.09 0.07 -0.06 -0.04 2.71 2.60 2x2oA1 ASP 6 HB3 0.08 -0.09 0.04 -0.04 2.70 2.68 2x2oA1 SER 7 H 0.12 0.39 0.12 -0.55 8.46 8.55 2x2oA1 SER 7 HA 0.00 -0.00 0.73 -0.75 4.49 4.46 2x2oA1 SER 7 HB2 0.25 0.13 -0.33 -0.04 3.95 3.96 2x2oA1 SER 7 HB3 0.16 0.20 -0.01 -0.04 3.93 4.25 2x2oA1 MET 8 H -0.75 0.05 0.19 -0.55 8.47 7.41 2x2oA1 MET 8 HA -0.08 0.28 0.84 -0.75 4.52 4.82 2x2oA1 MET 8 HB2 -0.13 -0.02 0.06 -0.04 2.15 2.03 2x2oA1 MET 8 HB3 -0.45 -0.07 0.15 -0.04 2.03 1.61 2x2oA1 MET 8 HG2 -0.04 0.01 0.00 -0.04 2.63 2.56 2x2oA1 MET 8 HG3 -0.08 0.05 -0.18 -0.04 2.56 2.31 2x2oA1 MET 8 HE3 0.07 -0.01 0.01 -0.04 2.10 2.13 2x2oA1 THR 9 H -0.26 -0.10 0.15 -0.55 8.28 7.52 2x2oA1 THR 9 HA -0.06 0.40 0.95 -0.75 4.39 4.92 2x2oA1 THR 9 HB -0.05 0.12 0.19 -0.04 4.32 4.54 2x2oA1 THR 9 HG23 -0.08 0.02 -0.07 -0.04 1.22 1.05 2x2oA1 GLY 10 H -0.07 -0.09 -0.17 -0.55 8.43 7.55 2x2oA1 GLY 10 HA2 0.02 0.05 0.17 -0.51 4.01 3.74 2x2oA1 GLY 10 HA3 -0.01 0.32 0.33 -0.51 4.01 4.14 2x2oA1 ASN 11 H -0.03 0.03 -0.17 -0.55 8.53 7.81 2x2oA1 ASN 11 HA 0.05 0.19 0.37 -0.75 4.76 4.62 2x2oA1 ASN 11 HB2 0.02 -0.10 0.04 -0.04 2.88 2.80 2x2oA1 ASN 11 HB3 0.09 0.10 -0.47 -0.04 2.79 2.48 2x2oA1 ASN 11 HD21 0.02 0.10 0.01 -0.04 7.03 7.11 2x2oA1 ASN 11 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 2x2oA1 VAL 12 H 0.06 -0.02 -0.02 -0.55 8.24 7.71 2x2oA1 VAL 12 HA 0.23 0.17 0.43 -0.75 4.13 4.21 2x2oA1 VAL 12 HB 0.18 -0.11 0.09 -0.04 2.12 2.24 2x2oA1 VAL 12 HG13 0.20 0.05 -0.20 -0.04 0.97 0.98 2x2oA1 VAL 12 HG23 0.14 -0.01 -0.08 -0.04 0.95 0.96 2x2oA1 LYS 13 H 0.09 -0.09 -0.46 -0.55 8.42 7.40 2x2oA1 LYS 13 HA -0.18 0.10 0.27 -0.75 4.32 3.76 2x2oA1 LYS 13 HB2 0.20 -0.08 -0.04 -0.04 1.87 1.91 2x2oA1 LYS 13 HB3 0.07 0.07 0.00 -0.04 1.79 1.89 2x2oA1 LYS 13 HG2 0.09 0.06 -0.17 -0.04 1.46 1.39 2x2oA1 LYS 13 HG3 0.25 0.02 -0.04 -0.04 1.46 1.64 2x2oA1 LYS 13 HD2 0.17 -0.04 -0.05 -0.04 1.69 1.72 2x2oA1 LYS 13 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 2x2oA1 LYS 13 HE2 0.12 0.04 -0.05 -0.04 2.99 3.05 2x2oA1 LYS 13 HE3 0.29 -0.00 -0.05 -0.04 2.99 3.19 2x2oA1 ARG 14 H 0.05 0.46 -0.20 -0.55 8.46 8.22 2x2oA1 ARG 14 HA -0.01 0.00 0.49 -0.75 4.34 4.07 2x2oA1 ARG 14 HB2 0.01 0.00 0.15 -0.04 1.90 2.01 2x2oA1 ARG 14 HB3 0.06 0.00 0.21 -0.04 1.80 2.03 2x2oA1 ARG 14 HG2 0.02 0.06 -0.09 -0.04 1.67 1.62 2x2oA1 ARG 14 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.65 2x2oA1 ARG 14 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 2x2oA1 ARG 14 HD3 0.03 -0.09 0.03 -0.04 3.22 3.15 2x2oA1 PHE 15 H 0.18 0.44 -0.13 -0.55 8.34 8.27 2x2oA1 PHE 15 HA -0.14 0.13 0.40 -0.75 4.62 4.26 2x2oA1 PHE 15 HB2 -0.07 0.05 0.05 -0.04 3.15 3.14 2x2oA1 PHE 15 HB3 -0.06 0.03 0.12 -0.04 3.06 3.11 2x2oA1 PHE 15 HD2 -0.41 0.12 -0.21 -0.04 7.28 6.73 2x2oA1 PHE 15 HE2 -0.76 -0.06 -0.25 -0.04 7.38 6.27 2x2oA1 PHE 15 HZ -0.35 0.11 -0.25 -0.04 7.32 6.79 2x2oA1 ILE 16 H -0.05 0.52 -0.17 -0.55 8.25 8.01 2x2oA1 ILE 16 HA -0.30 0.04 0.17 -0.75 4.18 3.34 2x2oA1 ILE 16 HB -0.33 0.04 -0.03 -0.04 1.89 1.52 2x2oA1 ILE 16 HG12 -1.59 -0.13 -0.13 -0.04 1.49 -0.41 2x2oA1 ILE 16 HG13 -0.40 0.20 0.08 -0.04 1.21 1.05 2x2oA1 ILE 16 HG23 -0.16 0.05 -0.10 -0.04 0.93 0.68 2x2oA1 ILE 16 HD13 -0.59 -0.00 -0.26 -0.04 0.88 -0.01 2x2oA1 HIS 17 H 0.04 0.41 -0.30 -0.55 8.41 8.02 2x2oA1 HIS 17 HA -0.12 0.06 0.45 -0.75 4.63 4.27 2x2oA1 HIS 17 HB2 -0.09 0.06 0.13 -0.04 3.26 3.33 2x2oA1 HIS 17 HB3 -0.07 -0.01 0.06 -0.04 3.20 3.14 2x2oA1 HIS 17 HD2 -0.04 0.02 0.00 -0.04 6.97 6.91 2x2oA1 HIS 17 HE1 -0.01 -0.09 -0.06 -0.04 7.75 7.55 2x2oA1 LYS 18 H -0.17 0.38 -0.28 -0.55 8.42 7.79 2x2oA1 LYS 18 HA -0.10 0.04 0.36 -0.75 4.32 3.87 2x2oA1 LYS 18 HB2 -0.42 0.15 0.11 -0.04 1.87 1.67 2x2oA1 LYS 18 HB3 -0.21 -0.09 0.05 -0.04 1.79 1.50 2x2oA1 LYS 18 HG2 -0.08 -0.05 -0.01 -0.04 1.46 1.28 2x2oA1 LYS 18 HG3 -0.10 0.19 0.05 -0.04 1.46 1.56 2x2oA1 LYS 18 HD2 -0.18 -0.00 -0.05 -0.04 1.69 1.41 2x2oA1 LYS 18 HD3 -0.08 -0.10 -0.07 -0.04 1.68 1.39 2x2oA1 LYS 18 HE2 -0.02 -0.08 -0.07 -0.04 2.99 2.78 2x2oA1 LYS 18 HE3 -0.01 -0.01 -0.20 -0.04 2.99 2.73 2x2oA1 LEU 19 H -0.29 0.29 -0.41 -0.55 8.37 7.41 2x2oA1 LEU 19 HA -0.18 0.05 0.44 -0.75 4.35 3.91 2x2oA1 LEU 19 HB2 -0.18 0.12 0.08 -0.04 1.64 1.61 2x2oA1 LEU 19 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.50 2x2oA1 LEU 19 HG -0.66 0.09 -0.05 -0.04 1.64 0.98 2x2oA1 LEU 19 HD13 -0.31 -0.02 -0.10 -0.04 0.93 0.46 2x2oA1 LEU 19 HD23 -0.31 -0.02 -0.08 -0.04 0.89 0.44 2x2oA1 ASN 20 H -0.12 0.25 -0.20 -0.55 8.53 7.92 2x2oA1 ASN 20 HA -0.06 -0.00 0.26 -0.75 4.76 4.20 2x2oA1 ASN 20 HB2 -0.04 0.15 -0.13 -0.04 2.88 2.81 2x2oA1 ASN 20 HB3 -0.03 -0.05 0.21 -0.04 2.79 2.87 2x2oA1 ASN 20 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.93 2x2oA1 ASN 20 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 2x2oA1 MET 21 H -0.07 0.01 -0.29 -0.55 8.47 7.58 2x2oA1 MET 21 HA -0.00 0.21 0.77 -0.75 4.52 4.75 2x2oA1 MET 21 HB2 0.02 -0.14 -0.11 -0.04 2.15 1.87 2x2oA1 MET 21 HB3 0.05 0.23 0.01 -0.04 2.03 2.28 2x2oA1 MET 21 HG2 0.03 0.05 -0.07 -0.04 2.63 2.60 2x2oA1 MET 21 HG3 0.01 0.12 -0.29 -0.04 2.56 2.37 2x2oA1 MET 21 HE3 0.10 0.04 -0.06 -0.04 2.10 2.14 2x2oA1 PRO 22 HA 0.00 0.00 0.45 -0.51 4.44 4.38 2x2oA1 PRO 22 HB2 0.04 -0.04 -0.00 -0.04 2.28 2.23 2x2oA1 PRO 22 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 2x2oA1 PRO 22 HG2 0.02 0.06 -0.01 -0.04 2.03 2.06 2x2oA1 PRO 22 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2x2oA1 PRO 22 HD2 0.03 0.31 0.16 -0.04 3.68 4.14 2x2oA1 PRO 22 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 2x2oA1 ALA 23 H 0.01 0.23 0.25 -0.55 8.40 8.34 2x2oA1 ALA 23 HA 0.08 0.33 1.05 -0.75 4.34 5.05 2x2oA1 ALA 23 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.23 2x2oA1 VAL 24 H 0.11 0.67 0.37 -0.55 8.24 8.84 2x2oA1 VAL 24 HA 0.01 0.12 0.87 -0.75 4.13 4.38 2x2oA1 VAL 24 HB -0.02 0.05 -0.16 -0.04 2.12 1.96 2x2oA1 VAL 24 HG13 -0.08 -0.00 -0.10 -0.04 0.97 0.75 2x2oA1 VAL 24 HG23 -0.08 0.03 -0.09 -0.04 0.95 0.78 2x2oA1 GLN 25 H -0.14 0.17 0.13 -0.55 8.47 8.09 2x2oA1 GLN 25 HA -1.06 0.13 0.76 -0.75 4.36 3.43 2x2oA1 GLN 25 HB2 -0.49 -0.03 0.08 -0.04 2.15 1.67 2x2oA1 GLN 25 HB3 -0.19 0.00 0.17 -0.04 2.02 1.96 2x2oA1 GLN 25 HG2 -0.13 -0.02 -0.01 -0.04 2.40 2.19 2x2oA1 GLN 25 HG3 -0.22 0.15 -0.35 -0.04 2.39 1.93 2x2oA1 GLN 25 HE21 -0.15 -0.28 0.16 -0.04 6.97 6.66 2x2oA1 GLN 25 HE22 -0.21 0.70 0.14 -0.04 7.69 8.28 2x2oA1 ILE 26 H -0.49 0.57 0.38 -0.55 8.25 8.16 2x2oA1 ILE 26 HA -0.44 0.00 0.46 -0.75 4.18 3.45 2x2oA1 ILE 26 HB -0.36 0.00 0.10 -0.04 1.89 1.59 2x2oA1 ILE 26 HG12 -2.10 0.00 -0.03 -0.04 1.49 -0.69 2x2oA1 ILE 26 HG13 -0.72 0.00 0.02 -0.04 1.21 0.47 2x2oA1 ILE 26 HG23 -0.28 0.02 -0.20 -0.04 0.93 0.42 2x2oA1 ILE 26 HD13 -0.40 -0.03 -0.26 -0.04 0.88 0.15 2x2oA1 ASP 27 H -0.12 0.27 0.24 -0.55 8.40 8.24 2x2oA1 ASP 27 HA -0.06 0.13 0.42 -0.75 4.63 4.36 2x2oA1 ASP 27 HB2 -0.03 -0.06 0.23 -0.04 2.71 2.80 2x2oA1 ASP 27 HB3 -0.07 0.17 -0.02 -0.04 2.70 2.74 2x2oA1 GLU 28 H -0.00 0.19 0.17 -0.55 8.60 8.41 2x2oA1 GLU 28 HA 0.04 0.14 0.17 -0.75 4.29 3.88 2x2oA1 GLU 28 HB2 0.00 -0.01 0.11 -0.04 2.09 2.16 2x2oA1 GLU 28 HB3 0.01 0.09 0.08 -0.04 1.99 2.13 2x2oA1 GLU 28 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2x2oA1 GLU 28 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 2x2oA1 ASP 29 H 0.01 -0.07 -0.22 -0.55 8.40 7.57 2x2oA1 ASP 29 HA 0.01 0.30 0.88 -0.75 4.63 5.06 2x2oA1 ASP 29 HB2 0.00 0.06 0.08 -0.04 2.71 2.80 2x2oA1 ASP 29 HB3 0.00 -0.01 -0.07 -0.04 2.70 2.58 2x2oA1 LEU 30 H 0.04 0.07 -0.30 -0.55 8.37 7.64 2x2oA1 LEU 30 HA 0.01 0.05 0.23 -0.75 4.35 3.89 2x2oA1 LEU 30 HB2 -0.02 -0.07 0.03 -0.04 1.64 1.55 2x2oA1 LEU 30 HB3 0.10 0.03 0.13 -0.04 1.64 1.86 2x2oA1 LEU 30 HG 0.12 0.03 -0.38 -0.04 1.64 1.37 2x2oA1 LEU 30 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.78 2x2oA1 LEU 30 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.57 2x2oA1 VAL 31 H 0.00 0.20 0.20 -0.55 8.24 8.09 2x2oA1 VAL 31 HA -0.04 0.16 0.70 -0.75 4.13 4.20 2x2oA1 VAL 31 HB -0.01 -0.05 0.13 -0.04 2.12 2.14 2x2oA1 VAL 31 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2x2oA1 VAL 31 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.85 2x2oA1 ILE 32 H -0.09 0.23 0.02 -0.55 8.25 7.86 2x2oA1 ILE 32 HA -0.03 0.13 0.93 -0.75 4.18 4.45 2x2oA1 ILE 32 HB -0.25 0.05 0.09 -0.04 1.89 1.74 2x2oA1 ILE 32 HG12 -0.09 0.01 -0.17 -0.04 1.49 1.20 2x2oA1 ILE 32 HG13 -0.02 -0.05 -0.24 -0.04 1.21 0.85 2x2oA1 ILE 32 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 2x2oA1 ILE 32 HD13 -0.48 0.00 -0.15 -0.04 0.88 0.21 2x2oA1 ASP 33 H 0.01 0.14 0.14 -0.55 8.40 8.14 2x2oA1 ASP 33 HA 0.01 0.07 0.25 -0.75 4.63 4.21 2x2oA1 ASP 33 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 2x2oA1 ASP 33 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 2x2oA1 GLU 34 H 0.08 0.21 -0.30 -0.55 8.60 8.05 2x2oA1 GLU 34 HA 0.05 0.14 0.72 -0.75 4.29 4.45 2x2oA1 GLU 34 HB2 0.05 0.00 0.10 -0.04 2.09 2.20 2x2oA1 GLU 34 HB3 0.04 0.04 -0.33 -0.04 1.99 1.70 2x2oA1 GLU 34 HG2 0.06 -0.20 -0.11 -0.04 2.34 2.05 2x2oA1 GLU 34 HG3 0.10 0.28 -0.27 -0.04 2.34 2.41 2x2oA1 ASP 35 H 0.06 0.08 0.15 -0.55 8.40 8.13 2x2oA1 ASP 35 HA 0.05 0.29 0.57 -0.75 4.63 4.79 2x2oA1 ASP 35 HB2 0.03 -0.10 0.13 -0.04 2.71 2.73 2x2oA1 ASP 35 HB3 -0.01 0.06 0.04 -0.04 2.70 2.75 2x2oA1 PHE 36 H -0.15 0.60 0.37 -0.55 8.34 8.61 2x2oA1 PHE 36 HA 0.05 0.22 0.74 -0.75 4.62 4.87 2x2oA1 PHE 36 HB2 0.09 -0.02 -0.08 -0.04 3.15 3.10 2x2oA1 PHE 36 HB3 0.06 0.03 -0.27 -0.04 3.06 2.84 2x2oA1 PHE 36 HD2 0.08 0.13 -0.33 -0.04 7.28 7.12 2x2oA1 PHE 36 HE2 0.10 0.02 -0.15 -0.04 7.38 7.31 2x2oA1 PHE 36 HZ -0.05 -0.00 -0.17 -0.04 7.32 7.06 2x2oA1 ILE 37 H 0.24 0.64 0.33 -0.55 8.25 8.91 2x2oA1 ILE 37 HA -0.01 0.19 0.93 -0.75 4.18 4.53 2x2oA1 ILE 37 HB 0.25 -0.00 0.04 -0.04 1.89 2.14 2x2oA1 ILE 37 HG12 0.03 0.01 -0.22 -0.04 1.49 1.27 2x2oA1 ILE 37 HG13 -0.04 -0.00 -0.14 -0.04 1.21 0.99 2x2oA1 ILE 37 HG23 0.20 -0.02 -0.28 -0.04 0.93 0.79 2x2oA1 ILE 37 HD13 -0.06 0.01 -0.21 -0.04 0.88 0.57 2x2oA1 LEU 38 H 0.11 0.59 0.38 -0.55 8.37 8.90 2x2oA1 LEU 38 HA 0.30 0.27 0.92 -0.75 4.35 5.09 2x2oA1 LEU 38 HB2 0.40 0.04 0.02 -0.04 1.64 2.06 2x2oA1 LEU 38 HB3 0.15 0.04 0.20 -0.04 1.64 1.99 2x2oA1 LEU 38 HG 0.12 -0.11 -0.44 -0.04 1.64 1.17 2x2oA1 LEU 38 HD13 0.15 0.03 -0.13 -0.04 0.93 0.94 2x2oA1 LEU 38 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.88 2x2oA1 ILE 39 H 0.19 0.73 0.41 -0.55 8.25 9.03 2x2oA1 ILE 39 HA 0.13 0.25 1.02 -0.75 4.18 4.83 2x2oA1 ILE 39 HB 0.17 -0.06 0.12 -0.04 1.89 2.08 2x2oA1 ILE 39 HG12 0.18 -0.01 -0.12 -0.04 1.49 1.51 2x2oA1 ILE 39 HG13 0.18 0.08 -0.25 -0.04 1.21 1.18 2x2oA1 ILE 39 HG23 0.13 -0.03 -0.16 -0.04 0.93 0.83 2x2oA1 ILE 39 HD13 -0.28 -0.00 -0.15 -0.04 0.88 0.41 2x2oA1 THR 40 H 0.01 0.62 0.34 -0.55 8.28 8.71 2x2oA1 THR 40 HA 0.02 0.05 1.00 -0.75 4.39 4.71 2x2oA1 THR 40 HB -0.02 0.02 -0.03 -0.04 4.32 4.24 2x2oA1 THR 40 HG23 -0.07 0.04 -0.09 -0.04 1.22 1.05 2x2oA1 TYR 41 H -0.11 0.07 0.21 -0.55 8.29 7.90 2x2oA1 TYR 41 HA -0.16 0.27 1.06 -0.75 4.56 4.98 2x2oA1 TYR 41 HB2 -0.09 -0.00 0.22 -0.04 3.06 3.15 2x2oA1 TYR 41 HB3 -0.05 -0.08 0.17 -0.04 2.98 2.99 2x2oA1 TYR 41 HD2 -0.04 0.21 -0.10 -0.04 7.15 7.18 2x2oA1 TYR 41 HE2 -0.03 0.03 -0.17 -0.04 6.85 6.64 2x2oA1 THR 42 H 0.04 0.17 0.25 -0.55 8.28 8.19 2x2oA1 THR 42 HA -0.20 0.36 0.97 -0.75 4.39 4.76 2x2oA1 THR 42 HB -0.20 -0.11 0.24 -0.04 4.32 4.21 2x2oA1 THR 42 HG23 -0.25 0.05 -0.03 -0.04 1.22 0.95 2x2oA1 THR 43 H -0.19 0.57 0.09 -0.55 8.28 8.19 2x2oA1 THR 43 HA -0.13 0.14 0.80 -0.75 4.39 4.44 2x2oA1 THR 43 HB -0.06 -0.01 0.08 -0.04 4.32 4.29 2x2oA1 THR 43 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.03 2x2oA1 GLY 44 H -0.19 0.12 0.11 -0.55 8.43 7.92 2x2oA1 GLY 44 HA2 -1.14 -0.03 0.29 -0.51 4.01 2.62 2x2oA1 GLY 44 HA3 -0.36 0.10 0.34 -0.51 4.01 3.58 2x2oA1 PHE 45 H -1.52 0.08 0.20 -0.55 8.34 6.55 2x2oA1 PHE 45 HA 0.12 0.02 0.34 -0.75 4.62 4.35 2x2oA1 PHE 45 HB2 0.00 0.17 0.06 -0.04 3.15 3.34 2x2oA1 PHE 45 HB3 0.07 0.04 0.17 -0.04 3.06 3.30 2x2oA1 PHE 45 HD2 0.18 0.06 -0.12 -0.04 7.28 7.36 2x2oA1 PHE 45 HE2 0.17 0.02 -0.02 -0.04 7.38 7.51 2x2oA1 PHE 45 HZ 0.17 0.03 -0.01 -0.04 7.32 7.47 2x2oA1 GLY 46 H -0.43 0.07 -0.01 -0.55 8.43 7.52 2x2oA1 GLY 46 HA2 -0.16 -0.05 0.32 -0.51 4.01 3.61 2x2oA1 GLY 46 HA3 -0.03 0.12 0.34 -0.51 4.01 3.93 2x2oA1 ASN 47 H -0.18 0.39 -0.24 -0.55 8.53 7.96 2x2oA1 ASN 47 HA -0.06 0.21 0.46 -0.75 4.76 4.61 2x2oA1 ASN 47 HB2 -0.07 0.00 -0.20 -0.04 2.88 2.57 2x2oA1 ASN 47 HB3 -0.05 0.00 -0.03 -0.04 2.79 2.68 2x2oA1 ASN 47 HD21 0.08 -0.01 -0.05 -0.04 7.03 7.01 2x2oA1 ASN 47 HD22 0.08 0.43 -0.03 -0.04 7.74 8.17 2x2oA1 VAL 48 H -0.06 0.24 0.14 -0.55 8.24 8.00 2x2oA1 VAL 48 HA -0.15 0.18 0.84 -0.75 4.13 4.24 2x2oA1 VAL 48 HB -0.04 -0.00 0.08 -0.04 2.12 2.12 2x2oA1 VAL 48 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.82 2x2oA1 VAL 48 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 2x2oA1 PRO 49 HA -0.11 0.10 0.44 -0.51 4.44 4.35 2x2oA1 PRO 49 HB2 -0.21 -0.18 -0.03 -0.04 2.28 1.82 2x2oA1 PRO 49 HB3 -0.20 0.05 0.06 -0.04 2.02 1.88 2x2oA1 PRO 49 HG2 -0.91 -0.03 0.07 -0.04 2.03 1.12 2x2oA1 PRO 49 HG3 -1.37 0.01 -0.06 -0.04 2.03 0.57 2x2oA1 PRO 49 HD2 -0.29 0.10 0.23 -0.04 3.68 3.68 2x2oA1 PRO 49 HD3 -0.40 0.37 0.27 -0.04 3.65 3.85 2x2oA1 GLU 50 H -0.02 0.18 0.18 -0.55 8.60 8.40 2x2oA1 GLU 50 HA -0.01 0.17 0.25 -0.75 4.29 3.95 2x2oA1 GLU 50 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 2x2oA1 GLU 50 HB3 0.01 -0.04 0.09 -0.04 1.99 2.00 2x2oA1 GLU 50 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 2x2oA1 GLU 50 HG3 0.01 -0.04 -0.17 -0.04 2.34 2.10 2x2oA1 ARG 51 H 0.00 0.05 -0.15 -0.55 8.46 7.80 2x2oA1 ARG 51 HA 0.02 0.00 0.38 -0.75 4.34 3.99 2x2oA1 ARG 51 HB2 0.02 0.00 0.06 -0.04 1.90 1.94 2x2oA1 ARG 51 HB3 0.00 -0.06 -0.04 -0.04 1.80 1.66 2x2oA1 ARG 51 HG2 -0.01 0.00 -0.17 -0.04 1.67 1.44 2x2oA1 ARG 51 HG3 0.01 0.04 -0.02 -0.04 1.67 1.65 2x2oA1 ARG 51 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 2x2oA1 ARG 51 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.07 2x2oA1 VAL 52 H -0.03 0.11 -0.35 -0.55 8.24 7.42 2x2oA1 VAL 52 HA 0.07 0.08 0.48 -0.75 4.13 4.00 2x2oA1 VAL 52 HB -0.07 0.15 0.07 -0.04 2.12 2.23 2x2oA1 VAL 52 HG13 0.05 0.02 -0.14 -0.04 0.97 0.87 2x2oA1 VAL 52 HG23 -0.10 -0.04 -0.01 -0.04 0.95 0.76 2x2oA1 LEU 53 H 0.01 0.42 -0.14 -0.55 8.37 8.11 2x2oA1 LEU 53 HA 0.08 0.07 0.35 -0.75 4.35 4.10 2x2oA1 LEU 53 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 2x2oA1 LEU 53 HB3 0.04 0.04 -0.04 -0.04 1.64 1.64 2x2oA1 LEU 53 HG -0.00 -0.02 -0.16 -0.04 1.64 1.42 2x2oA1 LEU 53 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2x2oA1 LEU 53 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2x2oA1 ASP 54 H 0.05 0.51 -0.18 -0.55 8.40 8.24 2x2oA1 ASP 54 HA 0.04 0.06 0.40 -0.75 4.63 4.38 2x2oA1 ASP 54 HB2 0.05 0.00 0.12 -0.04 2.71 2.85 2x2oA1 ASP 54 HB3 0.04 0.03 0.00 -0.04 2.70 2.73 2x2oA1 PHE 55 H 0.19 0.40 -0.16 -0.55 8.34 8.21 2x2oA1 PHE 55 HA -0.03 0.10 0.42 -0.75 4.62 4.35 2x2oA1 PHE 55 HB2 -0.04 -0.03 0.09 -0.04 3.15 3.12 2x2oA1 PHE 55 HB3 -0.02 0.03 0.17 -0.04 3.06 3.19 2x2oA1 PHE 55 HD2 -0.04 0.07 -0.05 -0.04 7.28 7.22 2x2oA1 PHE 55 HE2 -0.08 0.00 -0.14 -0.04 7.38 7.12 2x2oA1 PHE 55 HZ -0.74 0.04 -0.12 -0.04 7.32 6.46 2x2oA1 LEU 56 H 0.12 0.55 -0.20 -0.55 8.37 8.29 2x2oA1 LEU 56 HA -0.30 -0.01 0.38 -0.75 4.35 3.67 2x2oA1 LEU 56 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 2x2oA1 LEU 56 HB3 -0.16 0.02 -0.05 -0.04 1.64 1.41 2x2oA1 LEU 56 HG 0.24 0.02 -0.03 -0.04 1.64 1.83 2x2oA1 LEU 56 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.92 2x2oA1 LEU 56 HD23 0.02 0.00 -0.10 -0.04 0.89 0.76 2x2oA1 GLU 57 H 0.01 0.50 -0.17 -0.55 8.60 8.40 2x2oA1 GLU 57 HA 0.06 0.02 0.45 -0.75 4.29 4.07 2x2oA1 GLU 57 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 2x2oA1 GLU 57 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2x2oA1 GLU 57 HG2 0.09 -0.01 0.05 -0.04 2.34 2.42 2x2oA1 GLU 57 HG3 0.06 0.14 0.05 -0.04 2.34 2.55 2x2oA1 ARG 58 H -0.13 0.29 -0.47 -0.55 8.46 7.60 2x2oA1 ARG 58 HA -0.07 0.09 0.53 -0.75 4.34 4.13 2x2oA1 ARG 58 HB2 -0.16 0.13 0.13 -0.04 1.90 1.96 2x2oA1 ARG 58 HB3 -0.10 -0.04 0.05 -0.04 1.80 1.66 2x2oA1 ARG 58 HG2 -0.04 -0.04 -0.02 -0.04 1.67 1.54 2x2oA1 ARG 58 HG3 -0.04 0.06 0.01 -0.04 1.67 1.67 2x2oA1 ARG 58 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2x2oA1 ARG 58 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2x2oA1 ASN 59 H -0.33 0.25 -0.01 -0.55 8.53 7.90 2x2oA1 ASN 59 HA -0.17 0.20 0.85 -0.75 4.76 4.89 2x2oA1 ASN 59 HB2 -1.18 0.10 0.04 -0.04 2.88 1.80 2x2oA1 ASN 59 HB3 -0.41 -0.07 0.13 -0.04 2.79 2.40 2x2oA1 ASN 59 HD21 -0.23 0.30 0.07 -0.04 7.03 7.14 2x2oA1 ASN 59 HD22 -0.93 0.22 0.09 -0.04 7.74 7.08 2x2oA1 ASN 60 H -0.21 0.35 -0.08 -0.55 8.53 8.05 2x2oA1 ASN 60 HA -0.29 -0.04 0.17 -0.75 4.76 3.84 2x2oA1 ASN 60 HB2 -0.88 0.01 0.06 -0.04 2.88 2.04 2x2oA1 ASN 60 HB3 -0.85 0.07 0.09 -0.04 2.79 2.06 2x2oA1 ASN 60 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2x2oA1 ASN 60 HD22 -0.12 0.37 0.09 -0.04 7.74 8.03 2x2oA1 GLU 61 H -0.07 0.10 -0.24 -0.55 8.60 7.85 2x2oA1 GLU 61 HA -0.05 0.12 0.31 -0.75 4.29 3.92 2x2oA1 GLU 61 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.07 2x2oA1 GLU 61 HB3 -0.01 0.00 -0.03 -0.04 1.99 1.90 2x2oA1 GLU 61 HG2 -0.01 0.05 0.10 -0.04 2.34 2.44 2x2oA1 GLU 61 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 2x2oA1 LYS 62 H 0.04 0.19 -0.20 -0.55 8.42 7.89 2x2oA1 LYS 62 HA -0.02 0.16 0.67 -0.75 4.32 4.38 2x2oA1 LYS 62 HB2 0.28 0.06 0.02 -0.04 1.87 2.19 2x2oA1 LYS 62 HB3 0.22 0.06 -0.09 -0.04 1.79 1.95 2x2oA1 LYS 62 HG2 0.04 -0.07 -0.15 -0.04 1.46 1.23 2x2oA1 LYS 62 HG3 0.08 0.05 -0.17 -0.04 1.46 1.38 2x2oA1 LYS 62 HD2 0.05 -0.11 -0.28 -0.04 1.69 1.31 2x2oA1 LYS 62 HD3 0.02 0.11 -0.16 -0.04 1.68 1.60 2x2oA1 LYS 62 HE2 0.02 0.00 -0.11 -0.04 2.99 2.86 2x2oA1 LYS 62 HE3 0.03 0.04 -0.23 -0.04 2.99 2.79 2x2oA1 LEU 63 H -0.20 0.30 -0.40 -0.55 8.37 7.53 2x2oA1 LEU 63 HA -1.28 0.01 0.54 -0.75 4.35 2.86 2x2oA1 LEU 63 HB2 -0.37 -0.09 0.04 -0.04 1.64 1.18 2x2oA1 LEU 63 HB3 -0.27 0.26 0.15 -0.04 1.64 1.74 2x2oA1 LEU 63 HG -0.21 -0.03 -0.26 -0.04 1.64 1.09 2x2oA1 LEU 63 HD13 -0.24 -0.01 0.01 -0.04 0.93 0.65 2x2oA1 LEU 63 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 2x2oA1 LYS 64 H -0.38 0.58 0.47 -0.55 8.42 8.53 2x2oA1 LYS 64 HA -0.12 0.27 0.95 -0.75 4.32 4.67 2x2oA1 LYS 64 HB2 -0.11 -0.03 0.00 -0.04 1.87 1.69 2x2oA1 LYS 64 HB3 -0.08 0.00 0.12 -0.04 1.79 1.79 2x2oA1 LYS 64 HG2 -0.14 0.13 -0.24 -0.04 1.46 1.18 2x2oA1 LYS 64 HG3 -0.06 -0.11 -0.01 -0.04 1.46 1.23 2x2oA1 LYS 64 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.60 2x2oA1 LYS 64 HD3 -0.07 0.08 0.06 -0.04 1.68 1.71 2x2oA1 LYS 64 HE2 -0.04 -0.13 -0.01 -0.04 2.99 2.77 2x2oA1 LYS 64 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 2x2oA1 GLY 65 H -0.16 0.16 0.23 -0.55 8.43 8.11 2x2oA1 GLY 65 HA2 -0.04 0.21 0.43 -0.51 4.01 4.11 2x2oA1 GLY 65 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 2x2oA1 VAL 66 H 0.02 0.56 0.36 -0.55 8.24 8.63 2x2oA1 VAL 66 HA 0.09 0.30 1.11 -0.75 4.13 4.88 2x2oA1 VAL 66 HB 0.04 0.05 -0.17 -0.04 2.12 2.00 2x2oA1 VAL 66 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 2x2oA1 VAL 66 HG23 0.04 -0.04 -0.15 -0.04 0.95 0.76 2x2oA1 SER 67 H 0.16 0.75 0.47 -0.55 8.46 9.30 2x2oA1 SER 67 HA 0.10 0.00 1.01 -0.75 4.49 4.85 2x2oA1 SER 67 HB2 0.45 0.00 -0.01 -0.04 3.95 4.35 2x2oA1 SER 67 HB3 0.32 -0.01 0.10 -0.04 3.93 4.30 2x2oA1 ALA 68 H -0.11 0.50 0.38 -0.55 8.40 8.62 2x2oA1 ALA 68 HA -0.19 0.37 1.16 -0.75 4.34 4.93 2x2oA1 ALA 68 HB3 -0.24 -0.00 -0.01 -0.04 1.41 1.13 2x2oA1 SER 69 H -0.39 0.63 0.38 -0.55 8.46 8.53 2x2oA1 SER 69 HA -1.19 0.30 0.88 -0.75 4.49 3.72 2x2oA1 SER 69 HB2 -0.58 0.06 0.04 -0.04 3.95 3.42 2x2oA1 SER 69 HB3 -0.17 -0.13 0.20 -0.04 3.93 3.79 2x2oA1 GLY 70 H -0.12 0.51 0.39 -0.55 8.43 8.67 2x2oA1 GLY 70 HA2 -0.03 0.12 0.64 -0.51 4.01 4.22 2x2oA1 GLY 70 HA3 -0.01 -0.09 0.43 -0.51 4.01 3.82 2x2oA1 ASN 71 H 0.39 0.26 0.15 -0.55 8.53 8.79 2x2oA1 ASN 71 HA 0.13 0.11 0.87 -0.75 4.76 5.11 2x2oA1 ASN 71 HB2 0.17 0.09 -0.19 -0.04 2.88 2.91 2x2oA1 ASN 71 HB3 0.40 0.03 0.08 -0.04 2.79 3.27 2x2oA1 ASN 71 HD21 0.07 0.09 0.03 -0.04 7.03 7.18 2x2oA1 ASN 71 HD22 0.13 0.03 0.01 -0.04 7.74 7.87 2x2oA1 ARG 72 H -0.18 0.22 0.14 -0.55 8.46 8.09 2x2oA1 ARG 72 HA -0.28 0.00 0.52 -0.75 4.34 3.83 2x2oA1 ARG 72 HB2 -0.23 0.00 0.11 -0.04 1.90 1.74 2x2oA1 ARG 72 HB3 -0.22 0.00 0.11 -0.04 1.80 1.65 2x2oA1 ARG 72 HG2 -1.00 0.09 0.02 -0.04 1.67 0.74 2x2oA1 ARG 72 HG3 -1.24 0.00 -0.02 -0.04 1.67 0.37 2x2oA1 ARG 72 HD2 -0.25 -0.00 0.02 -0.04 3.22 2.95 2x2oA1 ARG 72 HD3 -0.26 0.00 0.01 -0.04 3.22 2.93 2x2oA1 ASN 73 H 0.03 0.06 -0.36 -0.55 8.53 7.71 2x2oA1 ASN 73 HA -0.07 0.19 0.54 -0.75 4.76 4.66 2x2oA1 ASN 73 HB2 -0.12 0.10 0.14 -0.04 2.88 2.96 2x2oA1 ASN 73 HB3 -0.05 -0.01 0.08 -0.04 2.79 2.76 2x2oA1 ASN 73 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.97 2x2oA1 ASN 73 HD22 -0.06 0.05 0.02 -0.04 7.74 7.71 2x2oA1 TRP 74 H 0.29 0.32 -0.42 -0.55 7.97 7.61 2x2oA1 TRP 74 HA -0.00 0.19 0.67 -0.75 4.62 4.73 2x2oA1 TRP 74 HB2 0.07 0.09 -0.00 -0.04 3.23 3.35 2x2oA1 TRP 74 HB3 0.03 -0.07 -0.05 -0.04 3.23 3.10 2x2oA1 TRP 74 HD1 0.00 -0.08 -0.04 -0.04 7.22 7.07 2x2oA1 TRP 74 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.08 2x2oA1 TRP 74 HE3 -0.06 0.04 0.07 -0.04 7.59 7.59 2x2oA1 TRP 74 HZ2 -0.20 0.04 0.01 -0.04 7.44 7.26 2x2oA1 TRP 74 HZ3 -0.78 0.11 0.08 -0.04 7.13 6.50 2x2oA1 TRP 74 HH2 -0.89 0.08 0.04 -0.04 7.19 6.38 2x2oA1 GLY 75 H 0.08 0.45 -0.28 -0.55 8.43 8.14 2x2oA1 GLY 75 HA2 0.05 0.11 0.32 -0.51 4.01 3.98 2x2oA1 GLY 75 HA3 0.07 0.05 0.29 -0.51 4.01 3.91 2x2oA1 ASP 76 H 0.10 0.19 0.20 -0.55 8.40 8.34 2x2oA1 ASP 76 HA 0.13 0.13 0.58 -0.75 4.63 4.72 2x2oA1 ASP 76 HB2 0.07 0.06 0.18 -0.04 2.71 2.98 2x2oA1 ASP 76 HB3 0.07 0.00 0.12 -0.04 2.70 2.85 2x2oA1 MET 77 H 0.22 0.48 -0.35 -0.55 8.47 8.27 2x2oA1 MET 77 HA 0.10 0.23 0.76 -0.75 4.52 4.85 2x2oA1 MET 77 HB2 0.39 0.20 0.07 -0.04 2.15 2.77 2x2oA1 MET 77 HB3 0.12 -0.21 0.06 -0.04 2.03 1.96 2x2oA1 MET 77 HG2 0.14 0.10 -0.11 -0.04 2.63 2.72 2x2oA1 MET 77 HG3 0.19 -0.01 -0.17 -0.04 2.56 2.52 2x2oA1 MET 77 HE3 0.37 0.01 0.02 -0.04 2.10 2.46 2x2oA1 PHE 78 H 0.29 0.54 -0.45 -0.55 8.34 8.17 2x2oA1 PHE 78 HA 0.06 -0.15 0.40 -0.75 4.62 4.18 2x2oA1 PHE 78 HB2 0.08 -0.03 0.02 -0.04 3.15 3.18 2x2oA1 PHE 78 HB3 0.05 0.17 0.06 -0.04 3.06 3.29 2x2oA1 PHE 78 HD2 0.02 -0.06 -0.21 -0.04 7.28 7.00 2x2oA1 PHE 78 HE2 -0.01 0.01 -0.34 -0.04 7.38 7.00 2x2oA1 PHE 78 HZ 0.00 -0.05 -0.46 -0.04 7.32 6.78 2x2oA1 GLY 79 H -0.20 0.01 0.18 -0.55 8.43 7.88 2x2oA1 GLY 79 HA2 -0.37 0.00 0.18 -0.51 4.01 3.31 2x2oA1 GLY 79 HA3 -0.68 0.10 0.20 -0.51 4.01 3.12 2x2oA1 ALA 80 H -0.13 0.37 -0.33 -0.55 8.40 7.76 2x2oA1 ALA 80 HA -0.08 0.05 0.19 -0.75 4.34 3.74 2x2oA1 ALA 80 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2x2oA1 SER 81 H -0.15 -0.03 -0.49 -0.55 8.46 7.24 2x2oA1 SER 81 HA -0.08 0.11 0.37 -0.75 4.49 4.13 2x2oA1 SER 81 HB2 -0.12 -0.02 -0.07 -0.04 3.95 3.70 2x2oA1 SER 81 HB3 -0.15 0.21 -0.06 -0.04 3.93 3.89 2x2oA1 ALA 82 H -0.12 0.37 -0.22 -0.55 8.40 7.88 2x2oA1 ALA 82 HA -0.03 0.04 0.33 -0.75 4.34 3.93 2x2oA1 ALA 82 HB3 -0.07 0.03 -0.04 -0.04 1.41 1.28 2x2oA1 ASP 83 H -0.06 0.15 -0.22 -0.55 8.40 7.72 2x2oA1 ASP 83 HA -0.02 0.06 0.44 -0.75 4.63 4.35 2x2oA1 ASP 83 HB2 -0.03 0.14 0.13 -0.04 2.71 2.91 2x2oA1 ASP 83 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.66 2x2oA1 LYS 84 H -0.04 0.50 -0.19 -0.55 8.42 8.13 2x2oA1 LYS 84 HA -0.03 0.06 0.38 -0.75 4.32 3.97 2x2oA1 LYS 84 HB2 -0.03 0.04 0.16 -0.04 1.87 2.00 2x2oA1 LYS 84 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.69 2x2oA1 LYS 84 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2x2oA1 LYS 84 HG3 -0.03 0.12 0.08 -0.04 1.46 1.59 2x2oA1 LYS 84 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.64 2x2oA1 LYS 84 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.54 2x2oA1 LYS 84 HE2 -0.01 -0.08 -0.10 -0.04 2.99 2.76 2x2oA1 LYS 84 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2x2oA1 ILE 85 H -0.00 0.46 -0.16 -0.55 8.25 8.01 2x2oA1 ILE 85 HA 0.09 0.03 0.42 -0.75 4.18 3.95 2x2oA1 ILE 85 HB 0.04 0.04 0.09 -0.04 1.89 2.02 2x2oA1 ILE 85 HG12 0.13 -0.01 -0.05 -0.04 1.49 1.52 2x2oA1 ILE 85 HG13 0.03 0.03 0.02 -0.04 1.21 1.25 2x2oA1 ILE 85 HG23 0.15 0.00 -0.19 -0.04 0.93 0.85 2x2oA1 ILE 85 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.69 2x2oA1 SER 86 H 0.01 0.61 -0.13 -0.55 8.46 8.41 2x2oA1 SER 86 HA 0.03 0.04 0.37 -0.75 4.49 4.18 2x2oA1 SER 86 HB2 0.01 -0.08 -0.04 -0.04 3.95 3.80 2x2oA1 SER 86 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 2x2oA1 THR 87 H -0.02 0.57 -0.16 -0.55 8.28 8.12 2x2oA1 THR 87 HA -0.02 0.03 0.46 -0.75 4.39 4.10 2x2oA1 THR 87 HB -0.04 0.05 0.13 -0.04 4.32 4.42 2x2oA1 THR 87 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.04 2x2oA1 LYS 88 H -0.10 0.49 -0.13 -0.55 8.42 8.13 2x2oA1 LYS 88 HA -0.18 0.01 0.42 -0.75 4.32 3.82 2x2oA1 LYS 88 HB2 -0.24 -0.01 0.12 -0.04 1.87 1.69 2x2oA1 LYS 88 HB3 -0.49 0.02 0.14 -0.04 1.79 1.42 2x2oA1 LYS 88 HG2 -0.91 0.06 -0.27 -0.04 1.46 0.30 2x2oA1 LYS 88 HG3 -0.34 -0.04 0.02 -0.04 1.46 1.05 2x2oA1 LYS 88 HD2 -0.40 -0.04 -0.05 -0.04 1.69 1.16 2x2oA1 LYS 88 HD3 -1.30 0.01 -0.09 -0.04 1.68 0.26 2x2oA1 LYS 88 HE2 -0.09 -0.04 -0.04 -0.04 2.99 2.77 2x2oA1 LYS 88 HE3 -0.19 0.02 -0.03 -0.04 2.99 2.75 2x2oA1 TYR 89 H -0.02 0.54 -0.08 -0.55 8.29 8.17 2x2oA1 TYR 89 HA -0.02 0.15 0.67 -0.75 4.56 4.61 2x2oA1 TYR 89 HB2 -0.03 0.04 -0.01 -0.04 3.06 3.02 2x2oA1 TYR 89 HB3 -0.03 0.07 0.06 -0.04 2.98 3.03 2x2oA1 TYR 89 HD2 -0.01 0.05 -0.02 -0.04 7.15 7.12 2x2oA1 TYR 89 HE2 -0.01 -0.05 -0.07 -0.04 6.85 6.68 2x2oA1 GLU 90 H 0.01 0.26 -0.36 -0.55 8.60 7.97 2x2oA1 GLU 90 HA 0.01 0.05 0.32 -0.75 4.29 3.91 2x2oA1 GLU 90 HB2 0.02 0.14 -0.20 -0.04 2.09 2.02 2x2oA1 GLU 90 HB3 0.01 -0.08 0.14 -0.04 1.99 2.01 2x2oA1 GLU 90 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2x2oA1 GLU 90 HG3 -0.01 0.10 -0.25 -0.04 2.34 2.14 2x2oA1 VAL 91 H 0.03 0.22 0.04 -0.55 8.24 7.98 2x2oA1 VAL 91 HA -0.01 0.27 0.78 -0.75 4.13 4.42 2x2oA1 VAL 91 HB -0.04 0.02 -0.38 -0.04 2.12 1.68 2x2oA1 VAL 91 HG13 -0.03 0.05 -0.36 -0.04 0.97 0.60 2x2oA1 VAL 91 HG23 0.02 -0.04 -0.31 -0.04 0.95 0.57 2x2oA1 PRO 92 HA -0.00 0.05 0.54 -0.51 4.44 4.53 2x2oA1 PRO 92 HB2 -0.02 0.03 -0.21 -0.04 2.28 2.04 2x2oA1 PRO 92 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2x2oA1 PRO 92 HG2 -0.04 -0.04 0.15 -0.04 2.03 2.06 2x2oA1 PRO 92 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 2x2oA1 PRO 92 HD2 -0.03 0.31 0.18 -0.04 3.68 4.09 2x2oA1 PRO 92 HD3 -0.02 0.15 0.13 -0.04 3.65 3.87 2x2oA1 ILE 93 H 0.01 0.16 0.13 -0.55 8.25 7.99 2x2oA1 ILE 93 HA 0.02 0.19 0.86 -0.75 4.18 4.49 2x2oA1 ILE 93 HB 0.02 0.01 0.12 -0.04 1.89 2.00 2x2oA1 ILE 93 HG12 -0.00 0.03 -0.14 -0.04 1.49 1.33 2x2oA1 ILE 93 HG13 0.00 0.05 -0.01 -0.04 1.21 1.22 2x2oA1 ILE 93 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 2x2oA1 ILE 93 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 2x2oA1 VAL 94 H 0.03 0.37 0.15 -0.55 8.24 8.25 2x2oA1 VAL 94 HA -0.05 0.11 0.39 -0.75 4.13 3.82 2x2oA1 VAL 94 HB 0.10 -0.11 -0.12 -0.04 2.12 1.95 2x2oA1 VAL 94 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.42 2x2oA1 VAL 94 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 2x2oA1 SER 95 H 0.14 0.24 0.14 -0.55 8.46 8.43 2x2oA1 SER 95 HA 0.27 0.14 0.46 -0.75 4.49 4.61 2x2oA1 SER 95 HB2 0.47 -0.01 0.02 -0.04 3.95 4.40 2x2oA1 SER 95 HB3 0.31 0.22 -0.31 -0.04 3.93 4.11 2x2oA1 LYS 96 H 0.18 0.29 0.17 -0.55 8.42 8.52 2x2oA1 LYS 96 HA -0.14 0.20 0.89 -0.75 4.32 4.51 2x2oA1 LYS 96 HB2 -0.00 0.01 0.03 -0.04 1.87 1.86 2x2oA1 LYS 96 HB3 -0.58 -0.06 -0.04 -0.04 1.79 1.07 2x2oA1 LYS 96 HG2 -0.27 -0.02 0.06 -0.04 1.46 1.19 2x2oA1 LYS 96 HG3 -0.08 -0.01 -0.26 -0.04 1.46 1.08 2x2oA1 LYS 96 HD2 -0.11 -0.00 -0.10 -0.04 1.69 1.43 2x2oA1 LYS 96 HD3 -0.67 -0.03 -0.18 -0.04 1.68 0.76 2x2oA1 LYS 96 HE2 -0.18 0.08 -0.05 -0.04 2.99 2.80 2x2oA1 LYS 96 HE3 -0.07 -0.00 -0.10 -0.04 2.99 2.77 2x2oA1 PHE 97 H -0.43 0.66 0.35 -0.55 8.34 8.37 2x2oA1 PHE 97 HA 0.18 0.12 0.66 -0.75 4.62 4.82 2x2oA1 PHE 97 HB2 0.02 -0.11 0.08 -0.04 3.15 3.09 2x2oA1 PHE 97 HB3 0.02 0.11 -0.16 -0.04 3.06 2.99 2x2oA1 PHE 97 HD2 -0.17 0.02 -0.49 -0.04 7.28 6.61 2x2oA1 PHE 97 HE2 -0.43 0.09 -0.25 -0.04 7.38 6.75 2x2oA1 PHE 97 HZ -0.63 -0.03 -0.18 -0.04 7.32 6.44 2x2oA1 GLU 98 H 0.28 0.15 0.15 -0.55 8.60 8.63 2x2oA1 GLU 98 HA 0.20 0.16 0.84 -0.75 4.29 4.73 2x2oA1 GLU 98 HB2 0.10 0.01 0.15 -0.04 2.09 2.31 2x2oA1 GLU 98 HB3 0.08 0.05 0.09 -0.04 1.99 2.17 2x2oA1 GLU 98 HG2 -0.03 -0.12 -0.06 -0.04 2.34 2.09 2x2oA1 GLU 98 HG3 -0.04 0.07 -0.03 -0.04 2.34 2.30 2x2oA1 LEU 99 H 0.07 0.46 0.35 -0.55 8.37 8.71 2x2oA1 LEU 99 HA 0.08 -0.01 0.37 -0.75 4.35 4.03 2x2oA1 LEU 99 HB2 0.10 0.10 -0.13 -0.04 1.64 1.67 2x2oA1 LEU 99 HB3 0.08 0.03 0.15 -0.04 1.64 1.86 2x2oA1 LEU 99 HG 0.08 -0.10 0.01 -0.04 1.64 1.59 2x2oA1 LEU 99 HD13 0.05 0.03 0.00 -0.04 0.93 0.97 2x2oA1 LEU 99 HD23 0.06 0.01 0.08 -0.04 0.89 1.00 2x2oA1 SER 100 H 0.12 0.15 0.20 -0.55 8.46 8.38 2x2oA1 SER 100 HA 0.23 0.19 0.74 -0.75 4.49 4.89 2x2oA1 SER 100 HB2 0.10 0.03 0.16 -0.04 3.95 4.20 2x2oA1 SER 100 HB3 0.09 -0.10 0.15 -0.04 3.93 4.02 2x2oA1 GLY 101 H 0.24 0.39 -0.14 -0.55 8.43 8.38 2x2oA1 GLY 101 HA2 0.19 -0.08 0.35 -0.51 4.01 3.96 2x2oA1 GLY 101 HA3 0.06 0.12 0.34 -0.51 4.01 4.01 2x2oA1 THR 102 H 0.11 0.02 0.17 -0.55 8.28 8.03 2x2oA1 THR 102 HA 0.05 0.30 0.84 -0.75 4.39 4.83 2x2oA1 THR 102 HB 0.04 0.02 0.18 -0.04 4.32 4.53 2x2oA1 THR 102 HG23 0.06 0.04 0.02 -0.04 1.22 1.30 2x2oA1 ASN 103 H 0.02 0.21 0.16 -0.55 8.53 8.38 2x2oA1 ASN 103 HA -0.01 0.00 0.51 -0.75 4.76 4.50 2x2oA1 ASN 103 HB2 0.01 0.00 0.17 -0.04 2.88 3.02 2x2oA1 ASN 103 HB3 0.00 0.00 0.06 -0.04 2.79 2.81 2x2oA1 ASN 103 HD21 -0.01 0.05 0.03 -0.04 7.03 7.06 2x2oA1 ASN 103 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2x2oA1 ASN 104 H 0.04 0.10 -0.13 -0.55 8.53 8.00 2x2oA1 ASN 104 HA 0.06 0.17 0.52 -0.75 4.76 4.75 2x2oA1 ASN 104 HB2 0.04 -0.09 0.08 -0.04 2.88 2.88 2x2oA1 ASN 104 HB3 0.05 0.09 -0.04 -0.04 2.79 2.84 2x2oA1 ASN 104 HD21 0.02 0.07 0.01 -0.04 7.03 7.08 2x2oA1 ASN 104 HD22 0.02 0.00 0.01 -0.04 7.74 7.72 2x2oA1 ASP 105 H 0.10 -0.03 -0.24 -0.55 8.40 7.68 2x2oA1 ASP 105 HA 0.22 0.11 0.47 -0.75 4.63 4.68 2x2oA1 ASP 105 HB2 0.14 0.13 0.12 -0.04 2.71 3.07 2x2oA1 ASP 105 HB3 0.09 0.06 -0.05 -0.04 2.70 2.77 2x2oA1 VAL 106 H 0.07 0.32 -0.27 -0.55 8.24 7.81 2x2oA1 VAL 106 HA -0.16 0.03 0.35 -0.75 4.13 3.60 2x2oA1 VAL 106 HB -0.07 0.05 0.16 -0.04 2.12 2.22 2x2oA1 VAL 106 HG13 -0.19 0.03 -0.21 -0.04 0.97 0.56 2x2oA1 VAL 106 HG23 -0.38 0.03 -0.07 -0.04 0.95 0.49 2x2oA1 GLU 107 H 0.07 0.43 -0.08 -0.55 8.60 8.47 2x2oA1 GLU 107 HA 0.05 0.09 0.36 -0.75 4.29 4.04 2x2oA1 GLU 107 HB2 0.08 0.00 0.18 -0.04 2.09 2.31 2x2oA1 GLU 107 HB3 0.06 0.00 0.02 -0.04 1.99 2.03 2x2oA1 GLU 107 HG2 0.02 0.03 0.02 -0.04 2.34 2.38 2x2oA1 GLU 107 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2x2oA1 TYR 108 H 0.25 0.55 -0.16 -0.55 8.29 8.38 2x2oA1 TYR 108 HA 0.06 0.03 0.47 -0.75 4.56 4.36 2x2oA1 TYR 108 HB2 0.08 -0.00 0.11 -0.04 3.06 3.20 2x2oA1 TYR 108 HB3 0.13 0.01 0.13 -0.04 2.98 3.21 2x2oA1 TYR 108 HD2 0.10 -0.03 -0.03 -0.04 7.15 7.15 2x2oA1 TYR 108 HE2 0.06 -0.00 0.06 -0.04 6.85 6.93 2x2oA1 PHE 109 H 0.35 0.54 -0.21 -0.55 8.34 8.47 2x2oA1 PHE 109 HA -0.03 -0.01 0.33 -0.75 4.62 4.15 2x2oA1 PHE 109 HB2 0.28 -0.05 0.01 -0.04 3.15 3.35 2x2oA1 PHE 109 HB3 0.13 0.18 0.09 -0.04 3.06 3.42 2x2oA1 PHE 109 HD2 0.10 0.01 -0.20 -0.04 7.28 7.15 2x2oA1 PHE 109 HE2 0.09 0.01 -0.17 -0.04 7.38 7.27 2x2oA1 PHE 109 HZ 0.11 0.03 -0.18 -0.04 7.32 7.23 2x2oA1 LYS 110 H 0.16 0.47 -0.22 -0.55 8.42 8.28 2x2oA1 LYS 110 HA -0.05 0.03 0.37 -0.75 4.32 3.92 2x2oA1 LYS 110 HB2 0.04 0.05 0.13 -0.04 1.87 2.05 2x2oA1 LYS 110 HB3 0.02 -0.00 0.01 -0.04 1.79 1.77 2x2oA1 LYS 110 HG2 0.17 -0.03 -0.01 -0.04 1.46 1.55 2x2oA1 LYS 110 HG3 0.16 0.17 0.08 -0.04 1.46 1.83 2x2oA1 LYS 110 HD2 -0.02 0.00 0.01 -0.04 1.69 1.65 2x2oA1 LYS 110 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.54 2x2oA1 LYS 110 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 2x2oA1 LYS 110 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2x2oA1 GLU 111 H -0.04 0.57 -0.09 -0.55 8.60 8.50 2x2oA1 GLU 111 HA -0.06 0.03 0.49 -0.75 4.29 3.99 2x2oA1 GLU 111 HB2 -0.07 0.08 0.18 -0.04 2.09 2.24 2x2oA1 GLU 111 HB3 -0.04 -0.04 0.01 -0.04 1.99 1.87 2x2oA1 GLU 111 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 2x2oA1 GLU 111 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 2x2oA1 ARG 112 H -0.32 0.63 -0.13 -0.55 8.46 8.08 2x2oA1 ARG 112 HA -0.20 0.01 0.49 -0.75 4.34 3.88 2x2oA1 ARG 112 HB2 -0.43 0.05 0.15 -0.04 1.90 1.63 2x2oA1 ARG 112 HB3 -0.28 -0.04 0.06 -0.04 1.80 1.50 2x2oA1 ARG 112 HG2 -0.83 -0.03 0.08 -0.04 1.67 0.84 2x2oA1 ARG 112 HG3 -1.13 0.01 0.02 -0.04 1.67 0.52 2x2oA1 ARG 112 HD2 -0.19 -0.05 0.05 -0.04 3.22 2.99 2x2oA1 ARG 112 HD3 -0.22 -0.09 0.03 -0.04 3.22 2.91 2x2oA1 VAL 113 H -0.37 0.65 -0.09 -0.55 8.24 7.88 2x2oA1 VAL 113 HA -0.22 -0.00 0.43 -0.75 4.13 3.59 2x2oA1 VAL 113 HB -0.30 0.09 0.07 -0.04 2.12 1.94 2x2oA1 VAL 113 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 2x2oA1 VAL 113 HG23 -0.81 0.02 -0.07 -0.04 0.95 0.05 2x2oA1 ARG 114 H -0.13 0.53 -0.21 -0.55 8.46 8.10 2x2oA1 ARG 114 HA -0.06 0.01 0.36 -0.75 4.34 3.90 2x2oA1 ARG 114 HB2 -0.06 0.11 0.17 -0.04 1.90 2.08 2x2oA1 ARG 114 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.67 2x2oA1 ARG 114 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 2x2oA1 ARG 114 HG3 -0.04 0.04 0.04 -0.04 1.67 1.67 2x2oA1 ARG 114 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2x2oA1 ARG 114 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2x2oA1 GLU 115 H -0.09 0.36 -0.29 -0.55 8.60 8.03 2x2oA1 GLU 115 HA -0.04 0.00 0.44 -0.75 4.29 3.93 2x2oA1 GLU 115 HB2 -0.06 0.00 0.11 -0.04 2.09 2.10 2x2oA1 GLU 115 HB3 -0.08 0.00 0.15 -0.04 1.99 2.02 2x2oA1 GLU 115 HG2 -0.04 0.06 -0.17 -0.04 2.34 2.15 2x2oA1 GLU 115 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 2x2oA1 ILE 116 H -0.09 0.41 -0.09 -0.55 8.25 7.92 2x2oA1 ILE 116 HA -0.05 0.02 0.51 -0.75 4.18 3.90 2x2oA1 ILE 116 HB -0.10 0.01 0.11 -0.04 1.89 1.88 2x2oA1 ILE 116 HG12 -0.06 -0.02 0.03 -0.04 1.49 1.39 2x2oA1 ILE 116 HG13 -0.09 0.06 0.06 -0.04 1.21 1.20 2x2oA1 ILE 116 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.73 2x2oA1 ILE 116 HD13 -0.10 -0.02 -0.09 -0.04 0.88 0.63 2x2oA1 ALA 117 H -0.06 0.53 -0.25 -0.55 8.40 8.08 2x2oA1 ALA 117 HA -0.03 0.02 0.18 -0.75 4.34 3.75 2x2oA1 ALA 117 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37