============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 17 0.840 -11.438 2.701 3.082 -99.200 -91.000 PHE 18 1.000 -9.295 -1.384 -3.331 -99.200 -91.000 TYR 25 0.840 -7.488 -2.960 -9.260 -99.200 -91.000 TRP 26 1.040 -1.160 -3.918 -4.012 -99.200 -91.000 TRP6 26 1.020 0.146 -5.853 -4.335 -99.200 -91.000 HIS 27 0.900 -7.630 -8.472 0.251 -99.200 -91.000 TYR 48 0.840 11.491 2.705 -5.687 -99.200 -91.000 TYR 49 0.840 6.320 -1.257 -9.257 -99.200 -91.000 TYR 60 0.840 15.862 1.552 -3.240 -99.200 -91.000 HIS 69 0.900 27.410 4.889 4.657 -99.200 -91.000 PHE 89 1.000 18.020 8.465 -1.179 -99.200 -91.000 PHE 105 1.000 -17.750 1.753 6.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j2oA3 GLY 1 HA2 -0.02 -0.08 0.18 -0.51 4.01 3.57 1j2oA3 GLY 1 HA3 -0.02 -0.00 0.09 -0.51 4.01 3.57 1j2oA3 SER 2 H -0.02 0.08 0.05 -0.55 8.46 8.02 1j2oA3 SER 2 HA -0.04 0.06 0.55 -0.75 4.49 4.30 1j2oA3 SER 2 HB2 -0.03 0.02 -0.03 -0.04 3.95 3.87 1j2oA3 SER 2 HB3 -0.03 -0.03 -0.05 -0.04 3.93 3.78 1j2oA3 LEU 3 H -0.08 0.12 0.15 -0.55 8.37 8.01 1j2oA3 LEU 3 HA -0.06 0.21 0.89 -0.75 4.35 4.64 1j2oA3 LEU 3 HB2 -0.17 -0.12 0.21 -0.04 1.64 1.52 1j2oA3 LEU 3 HB3 -0.11 0.00 0.07 -0.04 1.64 1.57 1j2oA3 LEU 3 HG -0.08 0.11 0.04 -0.04 1.64 1.67 1j2oA3 LEU 3 HD13 -0.09 -0.00 0.05 -0.04 0.93 0.85 1j2oA3 LEU 3 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.61 1j2oA3 LEU 4 H -0.20 0.15 0.20 -0.55 8.37 7.97 1j2oA3 LEU 4 HA -0.06 0.24 0.83 -0.75 4.35 4.61 1j2oA3 LEU 4 HB2 -0.48 -0.05 -0.00 -0.04 1.64 1.07 1j2oA3 LEU 4 HB3 -0.50 -0.04 0.06 -0.04 1.64 1.11 1j2oA3 LEU 4 HG -0.38 -0.03 -0.09 -0.04 1.64 1.10 1j2oA3 LEU 4 HD13 -0.83 0.02 -0.03 -0.04 0.93 0.06 1j2oA3 LEU 4 HD23 -0.94 0.01 -0.05 -0.04 0.89 -0.14 1j2oA3 THR 5 H 0.27 0.27 0.17 -0.55 8.28 8.44 1j2oA3 THR 5 HA -0.07 -0.08 0.90 -0.75 4.39 4.39 1j2oA3 THR 5 HB -0.07 0.07 -0.09 -0.04 4.32 4.18 1j2oA3 THR 5 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.08 1j2oA3 CYS 6 H -0.11 0.01 0.05 -0.55 8.50 7.91 1j2oA3 CYS 6 HA -0.17 0.42 0.43 -0.75 4.58 4.50 1j2oA3 CYS 6 HB2 -0.23 0.07 -0.23 -0.04 2.97 2.54 1j2oA3 CYS 6 HB3 -0.19 0.02 0.03 -0.04 2.97 2.79 1j2oA3 GLY 7 H -0.68 0.63 0.41 -0.55 8.43 8.24 1j2oA3 GLY 7 HA2 -0.31 0.15 0.42 -0.51 4.01 3.76 1j2oA3 GLY 7 HA3 -0.87 0.05 0.35 -0.51 4.01 3.03 1j2oA3 GLY 8 H 0.17 -0.16 -0.36 -0.55 8.43 7.53 1j2oA3 GLY 8 HA2 0.18 0.28 0.75 -0.51 4.01 4.71 1j2oA3 GLY 8 HA3 0.27 -0.01 0.21 -0.51 4.01 3.97 1j2oA3 CYS 9 H 0.12 -0.19 -0.14 -0.55 8.50 7.75 1j2oA3 CYS 9 HA 0.09 0.29 0.74 -0.75 4.58 4.95 1j2oA3 CYS 9 HB2 0.16 -0.19 0.08 -0.04 2.97 2.97 1j2oA3 CYS 9 HB3 0.13 0.06 -0.07 -0.04 2.97 3.04 1j2oA3 GLN 10 H 0.01 0.20 0.15 -0.55 8.47 8.28 1j2oA3 GLN 10 HA -0.03 -0.00 0.30 -0.75 4.36 3.87 1j2oA3 GLN 10 HB2 -0.01 0.03 -0.50 -0.04 2.15 1.63 1j2oA3 GLN 10 HB3 -0.00 0.11 0.13 -0.04 2.02 2.21 1j2oA3 GLN 10 HG2 -0.03 0.03 -0.04 -0.04 2.40 2.33 1j2oA3 GLN 10 HG3 -0.02 0.00 0.07 -0.04 2.39 2.40 1j2oA3 GLN 10 HE21 -0.07 0.06 -0.08 -0.04 6.97 6.84 1j2oA3 GLN 10 HE22 -0.13 -0.06 -0.13 -0.04 7.69 7.33 1j2oA3 GLN 11 H 0.05 -0.10 -0.54 -0.55 8.47 7.33 1j2oA3 GLN 11 HA 0.02 0.25 0.69 -0.75 4.36 4.57 1j2oA3 GLN 11 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 1j2oA3 GLN 11 HB3 0.05 0.10 -0.06 -0.04 2.02 2.07 1j2oA3 GLN 11 HG2 0.14 -0.23 -0.11 -0.04 2.40 2.16 1j2oA3 GLN 11 HG3 0.11 0.18 -0.19 -0.04 2.39 2.45 1j2oA3 GLN 11 HE21 0.13 -0.13 -0.04 -0.04 6.97 6.89 1j2oA3 GLN 11 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1j2oA3 ASN 12 H -0.01 -0.14 -0.37 -0.55 8.53 7.47 1j2oA3 ASN 12 HA -0.05 0.02 0.51 -0.75 4.76 4.48 1j2oA3 ASN 12 HB2 -0.03 0.01 -0.09 -0.04 2.88 2.73 1j2oA3 ASN 12 HB3 -0.01 0.25 -0.24 -0.04 2.79 2.76 1j2oA3 ASN 12 HD21 -0.08 0.35 0.06 -0.04 7.03 7.33 1j2oA3 ASN 12 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.58 1j2oA3 ILE 13 H -0.13 0.54 0.05 -0.55 8.25 8.15 1j2oA3 ILE 13 HA 0.02 0.03 0.66 -0.75 4.18 4.14 1j2oA3 ILE 13 HB -0.39 0.05 0.07 -0.04 1.89 1.58 1j2oA3 ILE 13 HG12 -0.71 -0.02 -0.19 -0.04 1.49 0.53 1j2oA3 ILE 13 HG13 -0.28 -0.24 -0.22 -0.04 1.21 0.43 1j2oA3 ILE 13 HG23 -0.21 -0.05 -0.09 -0.04 0.93 0.55 1j2oA3 ILE 13 HD13 -0.14 -0.02 -0.37 -0.04 0.88 0.32 1j2oA3 GLY 14 H 0.10 0.26 0.16 -0.55 8.43 8.40 1j2oA3 GLY 14 HA2 -0.04 0.24 0.80 -0.51 4.01 4.51 1j2oA3 GLY 14 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 1j2oA3 ASP 15 H 0.09 -0.08 -0.19 -0.55 8.40 7.67 1j2oA3 ASP 15 HA 0.08 0.19 0.51 -0.75 4.63 4.65 1j2oA3 ASP 15 HB2 0.20 0.01 0.09 -0.04 2.71 2.97 1j2oA3 ASP 15 HB3 0.16 -0.17 0.26 -0.04 2.70 2.91 1j2oA3 ARG 16 H 0.16 0.14 0.21 -0.55 8.46 8.42 1j2oA3 ARG 16 HA 0.13 0.11 0.73 -0.75 4.34 4.57 1j2oA3 ARG 16 HB2 0.53 0.02 0.02 -0.04 1.90 2.43 1j2oA3 ARG 16 HB3 0.13 0.07 0.10 -0.04 1.80 2.06 1j2oA3 ARG 16 HG2 0.17 0.08 0.08 -0.04 1.67 1.96 1j2oA3 ARG 16 HG3 0.19 -0.14 0.24 -0.04 1.67 1.92 1j2oA3 ARG 16 HD2 0.28 -0.01 -0.02 -0.04 3.22 3.44 1j2oA3 ARG 16 HD3 0.54 0.04 0.01 -0.04 3.22 3.77 1j2oA3 TYR 17 H 0.30 0.10 0.12 -0.55 8.29 8.26 1j2oA3 TYR 17 HA 0.24 0.15 1.05 -0.75 4.56 5.23 1j2oA3 TYR 17 HB2 0.13 -0.07 -0.09 -0.04 3.06 2.98 1j2oA3 TYR 17 HB3 0.11 -0.01 0.02 -0.04 2.98 3.05 1j2oA3 TYR 17 HD2 0.10 -0.04 0.01 -0.04 7.15 7.19 1j2oA3 TYR 17 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.79 1j2oA3 PHE 18 H -0.03 0.91 0.29 -0.55 8.34 8.96 1j2oA3 PHE 18 HA 0.11 -0.04 0.52 -0.75 4.62 4.45 1j2oA3 PHE 18 HB2 0.04 0.08 0.22 -0.04 3.15 3.46 1j2oA3 PHE 18 HB3 0.04 -0.03 -0.35 -0.04 3.06 2.68 1j2oA3 PHE 18 HD2 -0.07 0.12 -0.27 -0.04 7.28 7.01 1j2oA3 PHE 18 HE2 -0.12 0.02 -0.25 -0.04 7.38 6.98 1j2oA3 PHE 18 HZ -0.25 0.06 -0.17 -0.04 7.32 6.92 1j2oA3 LEU 19 H 0.12 0.18 -0.14 -0.55 8.37 7.99 1j2oA3 LEU 19 HA -0.34 0.43 0.97 -0.75 4.35 4.65 1j2oA3 LEU 19 HB2 0.08 0.08 -0.09 -0.04 1.64 1.67 1j2oA3 LEU 19 HB3 0.02 -0.05 -0.11 -0.04 1.64 1.45 1j2oA3 LEU 19 HG -0.03 0.04 -0.29 -0.04 1.64 1.32 1j2oA3 LEU 19 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1j2oA3 LEU 19 HD23 -0.04 -0.01 -0.28 -0.04 0.89 0.51 1j2oA3 LYS 20 H -0.16 0.61 0.30 -0.55 8.42 8.62 1j2oA3 LYS 20 HA 0.39 0.03 0.64 -0.75 4.32 4.63 1j2oA3 LYS 20 HB2 0.34 -0.07 0.22 -0.04 1.87 2.31 1j2oA3 LYS 20 HB3 -0.18 -0.02 -0.31 -0.04 1.79 1.24 1j2oA3 LYS 20 HG2 0.13 0.07 -0.55 -0.04 1.46 1.06 1j2oA3 LYS 20 HG3 0.48 0.02 -0.20 -0.04 1.46 1.72 1j2oA3 LYS 20 HD2 -0.21 -0.03 -0.08 -0.04 1.69 1.33 1j2oA3 LYS 20 HD3 0.03 0.04 -0.14 -0.04 1.68 1.56 1j2oA3 LYS 20 HE2 0.16 -0.05 -0.12 -0.04 2.99 2.94 1j2oA3 LYS 20 HE3 0.07 0.00 -0.11 -0.04 2.99 2.91 1j2oA3 ALA 21 H 0.22 0.24 0.21 -0.55 8.40 8.53 1j2oA3 ALA 21 HA 0.08 0.13 0.39 -0.75 4.34 4.18 1j2oA3 ALA 21 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 1j2oA3 ILE 22 H 0.24 0.10 0.17 -0.55 8.25 8.21 1j2oA3 ILE 22 HA 0.08 0.09 0.42 -0.75 4.18 4.01 1j2oA3 ILE 22 HB 0.47 -0.13 0.18 -0.04 1.89 2.37 1j2oA3 ILE 22 HG12 0.06 0.05 0.04 -0.04 1.49 1.60 1j2oA3 ILE 22 HG13 0.09 -0.03 0.06 -0.04 1.21 1.28 1j2oA3 ILE 22 HG23 -0.59 0.01 -0.12 -0.04 0.93 0.19 1j2oA3 ILE 22 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.72 1j2oA3 ASP 23 H -0.02 -0.30 -0.01 -0.55 8.40 7.52 1j2oA3 ASP 23 HA -0.06 0.15 0.37 -0.75 4.63 4.34 1j2oA3 ASP 23 HB2 -0.14 0.25 -0.08 -0.04 2.71 2.70 1j2oA3 ASP 23 HB3 -0.19 -0.07 -0.15 -0.04 2.70 2.25 1j2oA3 GLN 24 H -0.20 -0.29 0.20 -0.55 8.47 7.64 1j2oA3 GLN 24 HA -0.64 0.27 0.78 -0.75 4.36 4.02 1j2oA3 GLN 24 HB2 -0.63 0.01 0.20 -0.04 2.15 1.69 1j2oA3 GLN 24 HB3 -0.43 0.12 -0.11 -0.04 2.02 1.56 1j2oA3 GLN 24 HG2 -1.09 -0.17 -0.11 -0.04 2.40 0.99 1j2oA3 GLN 24 HG3 -1.24 0.02 0.02 -0.04 2.39 1.15 1j2oA3 GLN 24 HE21 -0.12 0.06 -0.04 -0.04 6.97 6.84 1j2oA3 GLN 24 HE22 -0.72 -0.06 0.01 -0.04 7.69 6.88 1j2oA3 TYR 25 H -0.78 0.26 0.26 -0.55 8.29 7.48 1j2oA3 TYR 25 HA -0.08 0.08 0.86 -0.75 4.56 4.66 1j2oA3 TYR 25 HB2 -0.10 0.12 0.01 -0.04 3.06 3.05 1j2oA3 TYR 25 HB3 0.36 0.04 0.08 -0.04 2.98 3.42 1j2oA3 TYR 25 HD2 -0.03 -0.21 0.00 -0.04 7.15 6.87 1j2oA3 TYR 25 HE2 -0.03 0.08 -0.01 -0.04 6.85 6.85 1j2oA3 TRP 26 H 0.35 0.62 0.43 -0.55 7.97 8.83 1j2oA3 TRP 26 HA 0.05 -0.09 1.00 -0.75 4.62 4.82 1j2oA3 TRP 26 HB2 0.04 0.22 0.03 -0.04 3.23 3.47 1j2oA3 TRP 26 HB3 0.06 -0.22 0.24 -0.04 3.23 3.26 1j2oA3 TRP 26 HD1 -0.02 -0.05 -0.08 -0.04 7.22 7.03 1j2oA3 TRP 26 HE1 -0.08 -0.15 0.04 -0.04 10.20 9.96 1j2oA3 TRP 26 HE3 0.03 -0.13 0.04 -0.04 7.59 7.48 1j2oA3 TRP 26 HZ2 -0.14 0.01 -0.03 -0.04 7.44 7.23 1j2oA3 TRP 26 HZ3 -0.01 0.10 -0.22 -0.04 7.13 6.96 1j2oA3 TRP 26 HH2 -0.06 0.10 -0.06 -0.04 7.19 7.13 1j2oA3 HIS 27 H 0.48 0.11 0.25 -0.55 8.41 8.70 1j2oA3 HIS 27 HA 0.27 0.28 1.01 -0.75 4.63 5.43 1j2oA3 HIS 27 HB2 0.18 -0.01 0.12 -0.04 3.26 3.51 1j2oA3 HIS 27 HB3 0.14 -0.07 0.11 -0.04 3.20 3.34 1j2oA3 HIS 27 HD2 0.13 0.03 0.14 -0.04 6.97 7.23 1j2oA3 HIS 27 HE1 0.05 0.09 -0.11 -0.04 7.75 7.74 1j2oA3 GLU 28 H 0.33 0.24 0.23 -0.55 8.60 8.87 1j2oA3 GLU 28 HA 0.14 0.12 0.35 -0.75 4.29 4.15 1j2oA3 GLU 28 HB2 0.19 -0.00 0.17 -0.04 2.09 2.41 1j2oA3 GLU 28 HB3 0.12 0.09 -0.09 -0.04 1.99 2.07 1j2oA3 GLU 28 HG2 0.18 0.02 -0.12 -0.04 2.34 2.37 1j2oA3 GLU 28 HG3 0.27 0.08 -0.38 -0.04 2.34 2.26 1j2oA3 ASP 29 H 0.12 0.02 -0.10 -0.55 8.40 7.89 1j2oA3 ASP 29 HA 0.04 0.31 0.82 -0.75 4.63 5.04 1j2oA3 ASP 29 HB2 0.04 -0.01 -0.06 -0.04 2.71 2.63 1j2oA3 ASP 29 HB3 0.02 -0.01 0.00 -0.04 2.70 2.68 1j2oA3 CYS 30 H 0.16 0.02 -0.45 -0.55 8.50 7.69 1j2oA3 CYS 30 HA 0.09 0.28 0.68 -0.75 4.58 4.87 1j2oA3 CYS 30 HB2 0.36 -0.23 0.16 -0.04 2.97 3.22 1j2oA3 CYS 30 HB3 0.30 0.00 -0.03 -0.04 2.97 3.21 1j2oA3 LEU 31 H 0.01 0.08 -0.04 -0.55 8.37 7.88 1j2oA3 LEU 31 HA -0.40 0.05 0.44 -0.75 4.35 3.68 1j2oA3 LEU 31 HB2 -0.58 -0.09 0.09 -0.04 1.64 1.01 1j2oA3 LEU 31 HB3 -0.25 0.05 0.09 -0.04 1.64 1.48 1j2oA3 LEU 31 HG -0.40 0.03 -0.23 -0.04 1.64 1.01 1j2oA3 LEU 31 HD13 -1.36 0.01 -0.02 -0.04 0.93 -0.49 1j2oA3 LEU 31 HD23 -0.48 -0.01 -0.12 -0.04 0.89 0.24 1j2oA3 SER 32 H -0.18 0.21 0.20 -0.55 8.46 8.14 1j2oA3 SER 32 HA -0.08 0.07 0.73 -0.75 4.49 4.45 1j2oA3 SER 32 HB2 -0.04 0.03 -0.04 -0.04 3.95 3.86 1j2oA3 SER 32 HB3 -0.04 0.09 -0.01 -0.04 3.93 3.94 1j2oA3 CYS 33 H -0.04 0.32 -0.21 -0.55 8.50 8.02 1j2oA3 CYS 33 HA -0.05 -0.08 0.32 -0.75 4.58 4.02 1j2oA3 CYS 33 HB2 -0.02 0.22 -0.17 -0.04 2.97 2.96 1j2oA3 CYS 33 HB3 -0.02 -0.53 0.02 -0.04 2.97 2.40 1j2oA3 ASP 34 H -0.06 0.01 0.27 -0.55 8.40 8.08 1j2oA3 ASP 34 HA -0.03 0.23 0.46 -0.75 4.63 4.54 1j2oA3 ASP 34 HB2 -0.06 0.30 0.15 -0.04 2.71 3.06 1j2oA3 ASP 34 HB3 -0.03 -0.21 -0.06 -0.04 2.70 2.36 1j2oA3 LEU 35 H -0.02 -0.24 0.01 -0.55 8.37 7.58 1j2oA3 LEU 35 HA -0.00 0.25 0.54 -0.75 4.35 4.38 1j2oA3 LEU 35 HB2 0.01 -0.06 0.07 -0.04 1.64 1.61 1j2oA3 LEU 35 HB3 0.00 -0.22 0.08 -0.04 1.64 1.47 1j2oA3 LEU 35 HG 0.00 0.11 -0.24 -0.04 1.64 1.47 1j2oA3 LEU 35 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 1j2oA3 LEU 35 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 1j2oA3 CYS 36 H -0.01 -0.17 -0.05 -0.55 8.50 7.73 1j2oA3 CYS 36 HA -0.00 0.22 0.48 -0.75 4.58 4.52 1j2oA3 CYS 36 HB2 -0.01 -0.24 0.12 -0.04 2.97 2.80 1j2oA3 CYS 36 HB3 -0.01 0.14 0.05 -0.04 2.97 3.11 1j2oA3 GLY 37 H -0.01 -0.25 -0.06 -0.55 8.43 7.56 1j2oA3 GLY 37 HA2 -0.01 0.28 0.19 -0.51 4.01 3.96 1j2oA3 GLY 37 HA3 -0.01 0.29 0.86 -0.51 4.01 4.65 1j2oA3 CYS 38 H -0.01 -0.22 0.02 -0.55 8.50 7.74 1j2oA3 CYS 38 HA -0.01 0.36 0.99 -0.75 4.58 5.16 1j2oA3 CYS 38 HB2 -0.01 -0.15 0.26 -0.04 2.97 3.03 1j2oA3 CYS 38 HB3 -0.01 0.13 0.07 -0.04 2.97 3.13 1j2oA3 ARG 39 H -0.01 0.24 0.23 -0.55 8.46 8.37 1j2oA3 ARG 39 HA -0.03 0.13 0.84 -0.75 4.34 4.53 1j2oA3 ARG 39 HB2 -0.01 0.06 -0.12 -0.04 1.90 1.79 1j2oA3 ARG 39 HB3 -0.01 -0.24 -0.01 -0.04 1.80 1.50 1j2oA3 ARG 39 HG2 -0.02 0.11 0.05 -0.04 1.67 1.77 1j2oA3 ARG 39 HG3 -0.02 0.11 0.15 -0.04 1.67 1.87 1j2oA3 ARG 39 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.08 1j2oA3 ARG 39 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1j2oA3 LEU 40 H -0.04 0.33 -0.01 -0.55 8.37 8.11 1j2oA3 LEU 40 HA -0.01 0.03 0.52 -0.75 4.35 4.13 1j2oA3 LEU 40 HB2 -0.04 0.12 0.07 -0.04 1.64 1.76 1j2oA3 LEU 40 HB3 -0.03 -0.13 0.09 -0.04 1.64 1.53 1j2oA3 LEU 40 HG -0.06 -0.16 -0.19 -0.04 1.64 1.19 1j2oA3 LEU 40 HD13 -0.12 0.08 -0.24 -0.04 0.93 0.61 1j2oA3 LEU 40 HD23 -0.08 -0.02 -0.30 -0.04 0.89 0.44 1j2oA3 GLY 41 H -0.01 0.48 -0.23 -0.55 8.43 8.13 1j2oA3 GLY 41 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 1j2oA3 GLY 41 HA3 0.01 0.12 0.50 -0.51 4.01 4.13 1j2oA3 GLU 42 H -0.01 -0.05 -0.29 -0.55 8.60 7.70 1j2oA3 GLU 42 HA -0.01 -0.00 0.25 -0.75 4.29 3.78 1j2oA3 GLU 42 HB2 -0.00 0.17 -0.12 -0.04 2.09 2.10 1j2oA3 GLU 42 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 1j2oA3 GLU 42 HG2 -0.00 -0.04 -0.13 -0.04 2.34 2.13 1j2oA3 GLU 42 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.33 1j2oA3 VAL 43 H -0.00 0.24 0.32 -0.55 8.24 8.25 1j2oA3 VAL 43 HA -0.00 0.04 0.53 -0.75 4.13 3.95 1j2oA3 VAL 43 HB 0.00 0.02 0.07 -0.04 2.12 2.17 1j2oA3 VAL 43 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1j2oA3 VAL 43 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 1j2oA3 GLY 44 H -0.01 0.15 0.10 -0.55 8.43 8.13 1j2oA3 GLY 44 HA2 -0.01 0.10 0.40 -0.51 4.01 3.99 1j2oA3 GLY 44 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.75 1j2oA3 ARG 45 H 0.01 0.29 0.26 -0.55 8.46 8.47 1j2oA3 ARG 45 HA 0.01 0.18 0.93 -0.75 4.34 4.71 1j2oA3 ARG 45 HB2 0.01 0.02 -0.07 -0.04 1.90 1.83 1j2oA3 ARG 45 HB3 0.02 0.02 0.03 -0.04 1.80 1.82 1j2oA3 ARG 45 HG2 0.01 0.01 0.10 -0.04 1.67 1.76 1j2oA3 ARG 45 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 1j2oA3 ARG 45 HD2 0.02 0.02 -0.03 -0.04 3.22 3.18 1j2oA3 ARG 45 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1j2oA3 ARG 46 H 0.02 0.03 0.10 -0.55 8.46 8.06 1j2oA3 ARG 46 HA 0.05 0.45 0.94 -0.75 4.34 5.03 1j2oA3 ARG 46 HB2 0.05 -0.10 0.24 -0.04 1.90 2.05 1j2oA3 ARG 46 HB3 0.07 0.01 0.09 -0.04 1.80 1.93 1j2oA3 ARG 46 HG2 0.04 0.16 -0.33 -0.04 1.67 1.50 1j2oA3 ARG 46 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.61 1j2oA3 ARG 46 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1j2oA3 ARG 46 HD3 0.07 -0.07 0.01 -0.04 3.22 3.18 1j2oA3 LEU 47 H 0.06 0.87 -0.07 -0.55 8.37 8.68 1j2oA3 LEU 47 HA 0.04 -0.05 0.89 -0.75 4.35 4.47 1j2oA3 LEU 47 HB2 -0.01 -0.05 -0.27 -0.04 1.64 1.27 1j2oA3 LEU 47 HB3 0.01 0.04 -0.13 -0.04 1.64 1.52 1j2oA3 LEU 47 HG -0.10 -0.01 -0.19 -0.04 1.64 1.31 1j2oA3 LEU 47 HD13 -0.08 0.03 -0.31 -0.04 0.93 0.53 1j2oA3 LEU 47 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.73 1j2oA3 TYR 48 H 0.10 0.14 0.01 -0.55 8.29 7.99 1j2oA3 TYR 48 HA 0.06 0.16 0.96 -0.75 4.56 4.99 1j2oA3 TYR 48 HB2 -0.03 -0.12 0.14 -0.04 3.06 3.00 1j2oA3 TYR 48 HB3 -0.03 -0.00 -0.02 -0.04 2.98 2.89 1j2oA3 TYR 48 HD2 -0.16 -0.00 -0.05 -0.04 7.15 6.90 1j2oA3 TYR 48 HE2 -0.78 0.05 -0.12 -0.04 6.85 5.96 1j2oA3 TYR 49 H 0.22 0.14 0.11 -0.55 8.29 8.20 1j2oA3 TYR 49 HA -0.36 0.21 0.88 -0.75 4.56 4.54 1j2oA3 TYR 49 HB2 -0.09 -0.05 0.06 -0.04 3.06 2.94 1j2oA3 TYR 49 HB3 -0.07 -0.07 0.02 -0.04 2.98 2.83 1j2oA3 TYR 49 HD2 0.01 -0.08 -0.14 -0.04 7.15 6.90 1j2oA3 TYR 49 HE2 0.03 0.09 -0.03 -0.04 6.85 6.90 1j2oA3 LYS 50 H -0.25 0.42 0.35 -0.55 8.42 8.39 1j2oA3 LYS 50 HA -0.35 0.14 0.51 -0.75 4.32 3.87 1j2oA3 LYS 50 HB2 -0.15 0.05 0.24 -0.04 1.87 1.97 1j2oA3 LYS 50 HB3 -0.09 -0.08 0.12 -0.04 1.79 1.70 1j2oA3 LYS 50 HG2 -0.20 0.06 0.05 -0.04 1.46 1.33 1j2oA3 LYS 50 HG3 -0.30 0.00 0.03 -0.04 1.46 1.16 1j2oA3 LYS 50 HD2 0.08 -0.01 0.02 -0.04 1.69 1.75 1j2oA3 LYS 50 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 1j2oA3 LYS 50 HE2 0.08 0.05 0.06 -0.04 2.99 3.14 1j2oA3 LYS 50 HE3 0.26 -0.02 0.00 -0.04 2.99 3.19 1j2oA3 LEU 51 H -0.09 0.17 0.15 -0.55 8.37 8.05 1j2oA3 LEU 51 HA -0.10 0.11 0.34 -0.75 4.35 3.94 1j2oA3 LEU 51 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 1j2oA3 LEU 51 HB3 -0.02 0.03 0.17 -0.04 1.64 1.78 1j2oA3 LEU 51 HG 0.01 0.05 -0.10 -0.04 1.64 1.56 1j2oA3 LEU 51 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1j2oA3 LEU 51 HD23 -0.00 -0.04 0.04 -0.04 0.89 0.85 1j2oA3 GLY 52 H 0.00 -0.02 -0.32 -0.55 8.43 7.55 1j2oA3 GLY 52 HA2 0.10 0.25 0.78 -0.51 4.01 4.64 1j2oA3 GLY 52 HA3 0.05 0.02 0.28 -0.51 4.01 3.84 1j2oA3 ARG 53 H 0.05 0.34 -0.28 -0.55 8.46 8.03 1j2oA3 ARG 53 HA 0.06 0.22 0.83 -0.75 4.34 4.69 1j2oA3 ARG 53 HB2 -0.02 -0.12 0.12 -0.04 1.90 1.85 1j2oA3 ARG 53 HB3 0.01 0.05 -0.02 -0.04 1.80 1.80 1j2oA3 ARG 53 HG2 0.03 0.16 -0.73 -0.04 1.67 1.08 1j2oA3 ARG 53 HG3 0.01 -0.07 -0.13 -0.04 1.67 1.43 1j2oA3 ARG 53 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1j2oA3 ARG 53 HD3 0.02 0.01 -0.05 -0.04 3.22 3.15 1j2oA3 LYS 54 H 0.07 0.26 -0.01 -0.55 8.42 8.20 1j2oA3 LYS 54 HA 0.14 0.09 0.56 -0.75 4.32 4.36 1j2oA3 LYS 54 HB2 -0.07 -0.02 0.15 -0.04 1.87 1.90 1j2oA3 LYS 54 HB3 0.05 0.04 0.04 -0.04 1.79 1.88 1j2oA3 LYS 54 HG2 0.14 0.07 0.02 -0.04 1.46 1.65 1j2oA3 LYS 54 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 1j2oA3 LYS 54 HD2 -0.09 -0.02 0.06 -0.04 1.69 1.59 1j2oA3 LYS 54 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 1j2oA3 LYS 54 HE2 0.18 -0.02 -0.05 -0.04 2.99 3.06 1j2oA3 LYS 54 HE3 0.28 0.05 -0.03 -0.04 2.99 3.24 1j2oA3 LEU 55 H -0.04 0.48 -0.27 -0.55 8.37 7.99 1j2oA3 LEU 55 HA -0.05 0.04 0.73 -0.75 4.35 4.31 1j2oA3 LEU 55 HB2 -0.02 -0.21 0.12 -0.04 1.64 1.49 1j2oA3 LEU 55 HB3 -0.02 0.05 -0.08 -0.04 1.64 1.56 1j2oA3 LEU 55 HG -0.09 0.25 -0.26 -0.04 1.64 1.50 1j2oA3 LEU 55 HD13 0.06 -0.04 0.01 -0.04 0.93 0.92 1j2oA3 LEU 55 HD23 -0.08 0.02 0.06 -0.04 0.89 0.86 1j2oA3 CYS 56 H -0.03 -0.11 0.19 -0.55 8.50 8.00 1j2oA3 CYS 56 HA -0.04 0.18 0.48 -0.75 4.58 4.44 1j2oA3 CYS 56 HB2 0.02 -0.22 0.02 -0.04 2.97 2.76 1j2oA3 CYS 56 HB3 -0.01 0.10 0.12 -0.04 2.97 3.14 1j2oA3 ARG 57 H 0.04 0.20 0.28 -0.55 8.46 8.43 1j2oA3 ARG 57 HA 0.12 0.29 0.78 -0.75 4.34 4.77 1j2oA3 ARG 57 HB2 0.35 0.04 0.10 -0.04 1.90 2.35 1j2oA3 ARG 57 HB3 0.13 0.15 0.14 -0.04 1.80 2.17 1j2oA3 ARG 57 HG2 0.18 0.07 -0.19 -0.04 1.67 1.69 1j2oA3 ARG 57 HG3 0.19 0.03 -0.40 -0.04 1.67 1.46 1j2oA3 ARG 57 HD2 0.42 -0.08 -0.11 -0.04 3.22 3.41 1j2oA3 ARG 57 HD3 0.42 -0.04 -0.06 -0.04 3.22 3.50 1j2oA3 ARG 58 H 0.09 0.16 0.19 -0.55 8.46 8.34 1j2oA3 ARG 58 HA 0.11 0.21 0.49 -0.75 4.34 4.40 1j2oA3 ARG 58 HB2 0.04 -0.07 0.10 -0.04 1.90 1.93 1j2oA3 ARG 58 HB3 0.04 0.10 0.07 -0.04 1.80 1.97 1j2oA3 ARG 58 HG2 0.06 0.08 0.12 -0.04 1.67 1.89 1j2oA3 ARG 58 HG3 0.05 0.08 0.05 -0.04 1.67 1.82 1j2oA3 ARG 58 HD2 0.14 -0.14 -0.23 -0.04 3.22 2.95 1j2oA3 ARG 58 HD3 0.11 0.06 -0.02 -0.04 3.22 3.33 1j2oA3 ASP 59 H 0.07 -0.07 -0.31 -0.55 8.40 7.54 1j2oA3 ASP 59 HA 0.00 0.27 0.55 -0.75 4.63 4.70 1j2oA3 ASP 59 HB2 0.03 -0.12 0.04 -0.04 2.71 2.62 1j2oA3 ASP 59 HB3 0.01 0.09 0.05 -0.04 2.70 2.81 1j2oA3 TYR 60 H 0.18 0.03 -0.57 -0.55 8.29 7.38 1j2oA3 TYR 60 HA -0.02 0.07 0.36 -0.75 4.56 4.22 1j2oA3 TYR 60 HB2 -0.03 -0.00 0.10 -0.04 3.06 3.09 1j2oA3 TYR 60 HB3 0.02 0.16 0.23 -0.04 2.98 3.35 1j2oA3 TYR 60 HD2 0.09 0.23 -0.00 -0.04 7.15 7.42 1j2oA3 TYR 60 HE2 0.12 0.04 -0.13 -0.04 6.85 6.84 1j2oA3 LEU 61 H 0.06 0.24 -0.66 -0.55 8.37 7.47 1j2oA3 LEU 61 HA -0.64 -0.06 0.32 -0.75 4.35 3.21 1j2oA3 LEU 61 HB2 -0.00 0.06 0.13 -0.04 1.64 1.78 1j2oA3 LEU 61 HB3 -0.17 0.12 -0.05 -0.04 1.64 1.50 1j2oA3 LEU 61 HG -0.55 -0.14 0.06 -0.04 1.64 0.97 1j2oA3 LEU 61 HD13 0.16 -0.00 -0.02 -0.04 0.93 1.03 1j2oA3 LEU 61 HD23 -0.61 0.08 0.03 -0.04 0.89 0.34 1j2oA3 ARG 62 H -0.13 0.34 -0.66 -0.55 8.46 7.46 1j2oA3 ARG 62 HA -0.10 0.08 0.36 -0.75 4.34 3.92 1j2oA3 ARG 62 HB2 -0.06 0.25 0.14 -0.04 1.90 2.20 1j2oA3 ARG 62 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.66 1j2oA3 ARG 62 HG2 -0.04 -0.01 0.04 -0.04 1.67 1.62 1j2oA3 ARG 62 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 1j2oA3 ARG 62 HD2 -0.03 0.01 0.04 -0.04 3.22 3.21 1j2oA3 ARG 62 HD3 -0.05 -0.02 0.16 -0.04 3.22 3.27 1j2oA3 LEU 63 H -0.23 0.31 -0.32 -0.55 8.37 7.58 1j2oA3 LEU 63 HA -0.11 0.25 0.94 -0.75 4.35 4.66 1j2oA3 LEU 63 HB2 -0.07 0.01 -0.03 -0.04 1.64 1.50 1j2oA3 LEU 63 HB3 -0.07 0.03 -0.03 -0.04 1.64 1.54 1j2oA3 LEU 63 HG -0.18 0.23 0.23 -0.04 1.64 1.89 1j2oA3 LEU 63 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1j2oA3 LEU 63 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 1j2oA3 GLY 64 H -0.54 0.71 0.25 -0.55 8.43 8.30 1j2oA3 GLY 64 HA2 -0.17 0.23 0.82 -0.51 4.01 4.38 1j2oA3 GLY 64 HA3 -0.53 0.02 0.29 -0.51 4.01 3.29 1j2oA3 GLY 65 H -0.51 0.23 -0.10 -0.55 8.43 7.51 1j2oA3 GLY 65 HA2 -0.41 0.10 0.87 -0.51 4.01 4.06 1j2oA3 GLY 65 HA3 -0.80 -0.00 0.39 -0.51 4.01 3.09 1j2oA3 SER 66 H -0.20 0.19 -0.50 -0.55 8.46 7.41 1j2oA3 SER 66 HA -0.15 0.12 0.17 -0.75 4.49 3.87 1j2oA3 SER 66 HB2 -0.03 0.08 0.12 -0.04 3.95 4.07 1j2oA3 SER 66 HB3 -0.13 0.02 0.15 -0.04 3.93 3.93 1j2oA3 GLY 67 H -0.18 0.18 -0.56 -0.55 8.43 7.32 1j2oA3 GLY 67 HA2 -0.11 0.01 0.08 -0.51 4.01 3.48 1j2oA3 GLY 67 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 1j2oA3 GLY 68 H -0.13 0.42 -0.40 -0.55 8.43 7.78 1j2oA3 GLY 68 HA2 0.03 -0.01 0.23 -0.51 4.01 3.76 1j2oA3 GLY 68 HA3 0.00 0.03 0.37 -0.51 4.01 3.90 1j2oA3 HIS 69 H 0.15 0.68 -0.04 -0.55 8.41 8.66 1j2oA3 HIS 69 HA -0.01 0.10 0.39 -0.75 4.63 4.36 1j2oA3 HIS 69 HB2 -0.02 0.08 0.21 -0.04 3.26 3.49 1j2oA3 HIS 69 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.14 1j2oA3 HIS 69 HD2 -0.04 0.09 -0.17 -0.04 6.97 6.81 1j2oA3 HIS 69 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1j2oA3 MET 70 H 0.13 0.11 0.02 -0.55 8.47 8.19 1j2oA3 MET 70 HA 0.05 0.23 0.72 -0.75 4.52 4.77 1j2oA3 MET 70 HB2 0.07 -0.06 -0.02 -0.04 2.15 2.09 1j2oA3 MET 70 HB3 0.05 0.03 0.06 -0.04 2.03 2.12 1j2oA3 MET 70 HG2 0.08 0.05 -0.15 -0.04 2.63 2.57 1j2oA3 MET 70 HG3 0.07 -0.01 -0.03 -0.04 2.56 2.54 1j2oA3 MET 70 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 1j2oA3 GLY 71 H 0.10 -0.00 -0.36 -0.55 8.43 7.62 1j2oA3 GLY 71 HA2 0.10 0.03 0.24 -0.51 4.01 3.87 1j2oA3 GLY 71 HA3 0.07 0.22 0.75 -0.51 4.01 4.55 1j2oA3 SER 72 H 0.10 0.02 -0.52 -0.55 8.46 7.51 1j2oA3 SER 72 HA 0.09 0.11 0.59 -0.75 4.49 4.53 1j2oA3 SER 72 HB2 0.06 -0.03 -0.19 -0.04 3.95 3.75 1j2oA3 SER 72 HB3 0.02 0.14 0.21 -0.04 3.93 4.26 1j2oA3 GLY 73 H 0.09 0.50 0.12 -0.55 8.43 8.60 1j2oA3 GLY 73 HA2 0.15 0.04 0.27 -0.51 4.01 3.96 1j2oA3 GLY 73 HA3 0.52 0.03 0.20 -0.51 4.01 4.25 1j2oA3 GLY 74 H 0.19 0.16 0.14 -0.55 8.43 8.37 1j2oA3 GLY 74 HA2 0.13 -0.10 0.20 -0.51 4.01 3.73 1j2oA3 GLY 74 HA3 0.06 0.24 0.78 -0.51 4.01 4.58 1j2oA3 ASP 75 H 0.05 0.24 -0.02 -0.55 8.40 8.13 1j2oA3 ASP 75 HA 0.05 0.10 0.80 -0.75 4.63 4.83 1j2oA3 ASP 75 HB2 0.07 -0.06 0.13 -0.04 2.71 2.81 1j2oA3 ASP 75 HB3 0.04 0.03 0.10 -0.04 2.70 2.83 1j2oA3 VAL 76 H 0.02 0.11 0.11 -0.55 8.24 7.93 1j2oA3 VAL 76 HA 0.01 0.42 0.68 -0.75 4.13 4.49 1j2oA3 VAL 76 HB 0.01 -0.04 0.18 -0.04 2.12 2.23 1j2oA3 VAL 76 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 1j2oA3 VAL 76 HG23 0.01 -0.02 0.02 -0.04 0.95 0.91 1j2oA3 MET 77 H 0.01 0.66 0.43 -0.55 8.47 9.03 1j2oA3 MET 77 HA 0.01 0.10 0.62 -0.75 4.52 4.50 1j2oA3 MET 77 HB2 0.00 -0.08 0.10 -0.04 2.15 2.13 1j2oA3 MET 77 HB3 0.00 -0.06 0.15 -0.04 2.03 2.08 1j2oA3 MET 77 HG2 0.01 -0.04 -0.00 -0.04 2.63 2.55 1j2oA3 MET 77 HG3 0.01 0.42 0.21 -0.04 2.56 3.16 1j2oA3 MET 77 HE3 -0.00 0.02 0.05 -0.04 2.10 2.12 1j2oA3 VAL 78 H 0.00 0.20 0.17 -0.55 8.24 8.07 1j2oA3 VAL 78 HA 0.00 0.14 0.38 -0.75 4.13 3.90 1j2oA3 VAL 78 HB 0.00 0.04 0.12 -0.04 2.12 2.25 1j2oA3 VAL 78 HG13 0.00 0.02 0.07 -0.04 0.97 1.03 1j2oA3 VAL 78 HG23 0.00 0.00 0.01 -0.04 0.95 0.92 1j2oA3 VAL 79 H 0.00 0.02 -0.46 -0.55 8.24 7.26 1j2oA3 VAL 79 HA 0.00 0.15 0.43 -0.75 4.13 3.95 1j2oA3 VAL 79 HB -0.00 0.06 0.03 -0.04 2.12 2.17 1j2oA3 VAL 79 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 1j2oA3 VAL 79 HG23 0.00 -0.04 -0.01 -0.04 0.95 0.87 1j2oA3 GLY 80 H 0.00 0.18 -0.95 -0.55 8.43 7.12 1j2oA3 GLY 80 HA2 0.00 0.02 0.20 -0.51 4.01 3.72 1j2oA3 GLY 80 HA3 0.00 0.09 0.46 -0.51 4.01 4.05 1j2oA3 GLU 81 H 0.00 0.24 -0.15 -0.55 8.60 8.15 1j2oA3 GLU 81 HA 0.00 0.25 0.89 -0.75 4.29 4.68 1j2oA3 GLU 81 HB2 0.00 -0.09 0.22 -0.04 2.09 2.18 1j2oA3 GLU 81 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 1j2oA3 GLU 81 HG2 -0.00 0.04 -0.71 -0.04 2.34 1.63 1j2oA3 GLU 81 HG3 -0.00 -0.15 -0.10 -0.04 2.34 2.05 1j2oA3 PRO 82 HA 0.01 0.07 0.46 -0.51 4.44 4.47 1j2oA3 PRO 82 HB2 0.01 -0.21 0.13 -0.04 2.28 2.17 1j2oA3 PRO 82 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 1j2oA3 PRO 82 HG2 0.00 0.10 -0.10 -0.04 2.03 2.00 1j2oA3 PRO 82 HG3 0.00 0.05 -0.03 -0.04 2.03 2.01 1j2oA3 PRO 82 HD2 0.00 0.09 0.04 -0.04 3.68 3.77 1j2oA3 PRO 82 HD3 0.00 0.35 -0.15 -0.04 3.65 3.81 1j2oA3 THR 83 H 0.01 0.09 -0.02 -0.55 8.28 7.81 1j2oA3 THR 83 HA 0.04 0.03 0.05 -0.75 4.39 3.76 1j2oA3 THR 83 HB 0.03 0.01 -0.16 -0.04 4.32 4.15 1j2oA3 THR 83 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.02 1j2oA3 LEU 84 H 0.02 0.44 0.20 -0.55 8.37 8.49 1j2oA3 LEU 84 HA -0.01 0.07 0.60 -0.75 4.35 4.26 1j2oA3 LEU 84 HB2 -0.04 0.33 0.35 -0.04 1.64 2.23 1j2oA3 LEU 84 HB3 -0.04 -0.20 0.13 -0.04 1.64 1.49 1j2oA3 LEU 84 HG -0.01 0.08 -0.03 -0.04 1.64 1.64 1j2oA3 LEU 84 HD13 -0.01 0.07 0.12 -0.04 0.93 1.06 1j2oA3 LEU 84 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1j2oA3 MET 85 H -0.01 0.25 0.18 -0.55 8.47 8.34 1j2oA3 MET 85 HA 0.00 0.09 0.47 -0.75 4.52 4.34 1j2oA3 MET 85 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 1j2oA3 MET 85 HB3 -0.01 0.03 0.05 -0.04 2.03 2.06 1j2oA3 MET 85 HG2 0.00 0.02 0.06 -0.04 2.63 2.68 1j2oA3 MET 85 HG3 0.01 -0.02 0.07 -0.04 2.56 2.58 1j2oA3 MET 85 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1j2oA3 GLY 86 H -0.05 0.03 -0.58 -0.55 8.43 7.29 1j2oA3 GLY 86 HA2 -0.05 0.23 0.68 -0.51 4.01 4.37 1j2oA3 GLY 86 HA3 -0.06 0.02 0.28 -0.51 4.01 3.73 1j2oA3 GLY 87 H -0.09 0.22 -0.31 -0.55 8.43 7.70 1j2oA3 GLY 87 HA2 -0.21 0.04 0.29 -0.51 4.01 3.62 1j2oA3 GLY 87 HA3 -0.22 0.20 0.51 -0.51 4.01 3.99 1j2oA3 GLU 88 H -0.22 -0.04 -0.45 -0.55 8.60 7.34 1j2oA3 GLU 88 HA -0.40 0.07 0.55 -0.75 4.29 3.75 1j2oA3 GLU 88 HB2 -0.12 -0.04 0.15 -0.04 2.09 2.04 1j2oA3 GLU 88 HB3 -0.13 0.06 0.03 -0.04 1.99 1.91 1j2oA3 GLU 88 HG2 -0.11 0.05 -0.02 -0.04 2.34 2.22 1j2oA3 GLU 88 HG3 -0.17 0.08 -0.21 -0.04 2.34 2.00 1j2oA3 PHE 89 H -0.55 0.19 0.09 -0.55 8.34 7.51 1j2oA3 PHE 89 HA 0.02 0.10 0.18 -0.75 4.62 4.16 1j2oA3 PHE 89 HB2 0.12 -0.05 -0.02 -0.04 3.15 3.17 1j2oA3 PHE 89 HB3 0.07 0.01 0.13 -0.04 3.06 3.23 1j2oA3 PHE 89 HD2 0.05 -0.17 -0.17 -0.04 7.28 6.94 1j2oA3 PHE 89 HE2 0.02 0.01 -0.27 -0.04 7.38 7.10 1j2oA3 PHE 89 HZ 0.02 0.06 0.01 -0.04 7.32 7.37 1j2oA3 GLY 90 H 0.31 0.27 0.03 -0.55 8.43 8.50 1j2oA3 GLY 90 HA2 0.08 0.15 0.50 -0.51 4.01 4.23 1j2oA3 GLY 90 HA3 0.16 0.05 0.35 -0.51 4.01 4.06 1j2oA3 ASP 91 H 0.02 0.21 -1.03 -0.55 8.40 7.06 1j2oA3 ASP 91 HA -0.33 0.16 0.62 -0.75 4.63 4.33 1j2oA3 ASP 91 HB2 -1.14 -0.11 0.03 -0.04 2.71 1.45 1j2oA3 ASP 91 HB3 -0.73 0.02 -0.10 -0.04 2.70 1.85 1j2oA3 GLU 92 H -0.36 0.05 -0.16 -0.55 8.60 7.59 1j2oA3 GLU 92 HA -0.10 0.17 0.47 -0.75 4.29 4.07 1j2oA3 GLU 92 HB2 -0.08 0.04 0.03 -0.04 2.09 2.03 1j2oA3 GLU 92 HB3 -0.08 0.16 0.10 -0.04 1.99 2.13 1j2oA3 GLU 92 HG2 -0.06 0.15 -0.18 -0.04 2.34 2.21 1j2oA3 GLU 92 HG3 -0.36 -0.23 -0.38 -0.04 2.34 1.32 1j2oA3 ASP 93 H -0.19 -0.12 0.15 -0.55 8.40 7.69 1j2oA3 ASP 93 HA -0.08 0.24 0.83 -0.75 4.63 4.87 1j2oA3 ASP 93 HB2 -0.04 0.03 -0.20 -0.04 2.71 2.46 1j2oA3 ASP 93 HB3 -0.03 -0.05 -0.10 -0.04 2.70 2.48 1j2oA3 GLU 94 H -0.13 -0.15 0.09 -0.55 8.60 7.87 1j2oA3 GLU 94 HA 0.07 -0.14 0.33 -0.75 4.29 3.80 1j2oA3 GLU 94 HB2 -0.08 -0.12 -0.06 -0.04 2.09 1.79 1j2oA3 GLU 94 HB3 -0.04 0.32 -0.03 -0.04 1.99 2.19 1j2oA3 GLU 94 HG2 0.06 0.23 -0.20 -0.04 2.34 2.39 1j2oA3 GLU 94 HG3 0.12 -0.19 -0.21 -0.04 2.34 2.02 1j2oA3 ARG 95 H 0.14 -0.02 -0.04 -0.55 8.46 8.00 1j2oA3 ARG 95 HA 0.05 0.22 0.63 -0.75 4.34 4.48 1j2oA3 ARG 95 HB2 0.12 -0.09 0.12 -0.04 1.90 2.00 1j2oA3 ARG 95 HB3 0.10 0.13 0.20 -0.04 1.80 2.18 1j2oA3 ARG 95 HG2 0.05 0.02 0.04 -0.04 1.67 1.74 1j2oA3 ARG 95 HG3 0.06 0.01 -0.02 -0.04 1.67 1.69 1j2oA3 ARG 95 HD2 0.10 0.05 -0.02 -0.04 3.22 3.31 1j2oA3 ARG 95 HD3 0.08 -0.01 -0.06 -0.04 3.22 3.19 1j2oA3 LEU 96 H 0.06 0.15 0.02 -0.55 8.37 8.05 1j2oA3 LEU 96 HA 0.03 -0.12 0.38 -0.75 4.35 3.88 1j2oA3 LEU 96 HB2 0.01 -0.13 0.19 -0.04 1.64 1.68 1j2oA3 LEU 96 HB3 0.02 0.23 -0.15 -0.04 1.64 1.70 1j2oA3 LEU 96 HG 0.03 -0.05 -0.36 -0.04 1.64 1.21 1j2oA3 LEU 96 HD13 0.02 0.01 -0.28 -0.04 0.93 0.63 1j2oA3 LEU 96 HD23 0.01 0.04 0.03 -0.04 0.89 0.94 1j2oA3 ILE 97 H 0.00 0.50 0.13 -0.55 8.25 8.33 1j2oA3 ILE 97 HA 0.02 0.08 0.73 -0.75 4.18 4.26 1j2oA3 ILE 97 HB -0.03 0.04 -0.11 -0.04 1.89 1.75 1j2oA3 ILE 97 HG12 -0.08 0.00 -0.31 -0.04 1.49 1.06 1j2oA3 ILE 97 HG13 -0.03 0.04 -0.08 -0.04 1.21 1.10 1j2oA3 ILE 97 HG23 -0.01 -0.04 -0.16 -0.04 0.93 0.69 1j2oA3 ILE 97 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 1j2oA3 THR 98 H -0.01 0.50 0.19 -0.55 8.28 8.41 1j2oA3 THR 98 HA -0.03 0.14 0.81 -0.75 4.39 4.55 1j2oA3 THR 98 HB -0.03 0.24 0.31 -0.04 4.32 4.79 1j2oA3 THR 98 HG23 -0.11 -0.02 -0.16 -0.04 1.22 0.89 1j2oA3 ARG 99 H -0.05 0.21 0.20 -0.55 8.46 8.27 1j2oA3 ARG 99 HA -0.17 0.13 0.83 -0.75 4.34 4.39 1j2oA3 ARG 99 HB2 0.01 0.01 0.23 -0.04 1.90 2.11 1j2oA3 ARG 99 HB3 0.08 0.01 0.14 -0.04 1.80 1.99 1j2oA3 ARG 99 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1j2oA3 ARG 99 HG3 0.10 -0.01 0.04 -0.04 1.67 1.77 1j2oA3 ARG 99 HD2 0.07 0.08 0.05 -0.04 3.22 3.39 1j2oA3 ARG 99 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 1j2oA3 LEU 100 H -0.51 0.51 0.33 -0.55 8.37 8.15 1j2oA3 LEU 100 HA -0.27 0.19 0.86 -0.75 4.35 4.37 1j2oA3 LEU 100 HB2 -0.35 0.02 -0.20 -0.04 1.64 1.07 1j2oA3 LEU 100 HB3 -0.26 -0.01 -0.11 -0.04 1.64 1.23 1j2oA3 LEU 100 HG -0.01 -0.12 0.14 -0.04 1.64 1.60 1j2oA3 LEU 100 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.76 1j2oA3 LEU 100 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 1j2oA3 GLU 101 H 0.01 0.27 0.14 -0.55 8.60 8.47 1j2oA3 GLU 101 HA 0.05 0.00 0.96 -0.75 4.29 4.55 1j2oA3 GLU 101 HB2 0.18 -0.05 -0.18 -0.04 2.09 1.99 1j2oA3 GLU 101 HB3 0.40 0.16 0.15 -0.04 1.99 2.65 1j2oA3 GLU 101 HG2 0.17 0.12 -0.18 -0.04 2.34 2.41 1j2oA3 GLU 101 HG3 0.03 0.00 0.07 -0.04 2.34 2.40 1j2oA3 ASN 102 H 0.09 0.16 -0.24 -0.55 8.53 7.99 1j2oA3 ASN 102 HA -0.26 0.11 0.60 -0.75 4.76 4.46 1j2oA3 ASN 102 HB2 -0.47 -0.12 -0.08 -0.04 2.88 2.17 1j2oA3 ASN 102 HB3 -0.09 0.19 -0.08 -0.04 2.79 2.76 1j2oA3 ASN 102 HD21 -0.04 0.43 -0.20 -0.04 7.03 7.17 1j2oA3 ASN 102 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.57 1j2oA3 THR 103 H 0.04 0.04 0.05 -0.55 8.28 7.87 1j2oA3 THR 103 HA -0.02 0.22 0.62 -0.75 4.39 4.46 1j2oA3 THR 103 HB -0.02 -0.30 0.20 -0.04 4.32 4.16 1j2oA3 THR 103 HG23 -0.04 0.04 0.02 -0.04 1.22 1.20 1j2oA3 GLN 104 H 0.03 0.14 -0.05 -0.55 8.47 8.04 1j2oA3 GLN 104 HA 0.09 0.03 0.48 -0.75 4.36 4.21 1j2oA3 GLN 104 HB2 0.02 -0.13 0.14 -0.04 2.15 2.13 1j2oA3 GLN 104 HB3 0.02 0.20 0.13 -0.04 2.02 2.33 1j2oA3 GLN 104 HG2 -0.02 0.04 -0.43 -0.04 2.40 1.94 1j2oA3 GLN 104 HG3 -0.05 -0.02 0.06 -0.04 2.39 2.33 1j2oA3 GLN 104 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.93 1j2oA3 GLN 104 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 1j2oA3 PHE 105 H 0.28 0.22 0.01 -0.55 8.34 8.30 1j2oA3 PHE 105 HA 0.06 0.22 0.87 -0.75 4.62 5.02 1j2oA3 PHE 105 HB2 0.15 -0.03 -0.02 -0.04 3.15 3.20 1j2oA3 PHE 105 HB3 0.16 0.04 0.20 -0.04 3.06 3.42 1j2oA3 PHE 105 HD2 0.03 -0.07 -0.05 -0.04 7.28 7.15 1j2oA3 PHE 105 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1j2oA3 PHE 105 HZ -0.01 0.03 -0.01 -0.04 7.32 7.28 1j2oA3 ASP 106 H 0.22 0.07 -0.04 -0.55 8.40 8.11 1j2oA3 ASP 106 HA 0.13 0.33 0.92 -0.75 4.63 5.26 1j2oA3 ASP 106 HB2 0.14 0.14 -0.09 -0.04 2.71 2.86 1j2oA3 ASP 106 HB3 0.09 -0.23 -0.10 -0.04 2.70 2.43 1j2oA3 ALA 107 H 0.11 0.01 0.13 -0.55 8.40 8.11 1j2oA3 ALA 107 HA 0.06 0.09 0.31 -0.75 4.34 4.05 1j2oA3 ALA 107 HB3 0.08 0.07 -0.00 -0.04 1.41 1.52 1j2oA3 ALA 108 H 0.06 -0.13 -0.28 -0.55 8.40 7.51 1j2oA3 ALA 108 HA 0.04 -0.08 0.12 -0.75 4.34 3.66 1j2oA3 ALA 108 HB3 0.03 0.06 -0.01 -0.04 1.41 1.45 1j2oA3 ASN 109 H 0.04 0.08 -0.68 -0.55 8.53 7.43 1j2oA3 ASN 109 HA 0.02 0.25 0.81 -0.75 4.76 5.08 1j2oA3 ASN 109 HB2 0.02 0.08 -0.09 -0.04 2.88 2.85 1j2oA3 ASN 109 HB3 0.00 -0.00 -0.04 -0.04 2.79 2.71 1j2oA3 ASN 109 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 1j2oA3 ASN 109 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1j2oA3 GLY 110 H 0.04 -0.23 -0.22 -0.55 8.43 7.47 1j2oA3 GLY 110 HA2 0.03 0.30 0.93 -0.51 4.01 4.77 1j2oA3 GLY 110 HA3 0.06 -0.04 0.31 -0.51 4.01 3.83 1j2oA3 ILE 111 H 0.06 -0.11 0.02 -0.55 8.25 7.68 1j2oA3 ILE 111 HA 0.03 0.30 0.89 -0.75 4.18 4.65 1j2oA3 ILE 111 HB 0.04 -0.07 0.14 -0.04 1.89 1.96 1j2oA3 ILE 111 HG12 0.03 0.06 -0.05 -0.04 1.49 1.49 1j2oA3 ILE 111 HG13 0.05 -0.06 -0.56 -0.04 1.21 0.59 1j2oA3 ILE 111 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 1j2oA3 ILE 111 HD13 0.05 0.01 0.03 -0.04 0.88 0.93 1j2oA3 ASP 112 H 0.05 0.10 0.12 -0.55 8.40 8.13 1j2oA3 ASP 112 HA 0.03 0.09 0.49 -0.75 4.63 4.49 1j2oA3 ASP 112 HB2 0.03 0.08 -0.38 -0.04 2.71 2.39 1j2oA3 ASP 112 HB3 0.03 0.02 -0.14 -0.04 2.70 2.57 1j2oA3 ASP 113 H 0.04 0.25 0.11 -0.55 8.40 8.25 1j2oA3 ASP 113 HA 0.07 -0.17 0.57 -0.75 4.63 4.34 1j2oA3 ASP 113 HB2 0.04 0.01 0.14 -0.04 2.71 2.86 1j2oA3 ASP 113 HB3 0.03 0.18 0.11 -0.04 2.70 2.98 1j2oA3 GLU 114 H 0.06 -0.01 0.16 -0.55 8.60 8.28 1j2oA3 GLU 114 HA 0.02 0.24 0.54 -0.75 4.29 4.34 1j2oA3 GLU 114 HB2 0.04 -0.01 0.06 -0.04 2.09 2.15 1j2oA3 GLU 114 HB3 0.04 0.03 0.17 -0.04 1.99 2.20 1j2oA3 GLU 114 HG2 0.01 0.11 0.05 -0.04 2.34 2.47 1j2oA3 GLU 114 HG3 0.01 0.02 0.08 -0.04 2.34 2.41