============================================================================= 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 -10.157 2.787 3.910 -99.200 -91.000 PHE 18 1.000 -10.388 -0.681 -2.807 -99.200 -91.000 TYR 25 0.840 -8.999 -2.033 -8.411 -99.200 -91.000 TRP 26 1.040 -1.605 -3.263 -4.670 -99.200 -91.000 TRP6 26 1.020 -0.175 -5.129 -4.841 -99.200 -91.000 HIS 27 0.900 -7.469 -8.195 -0.027 -99.200 -91.000 TYR 48 0.840 8.201 1.776 -4.520 -99.200 -91.000 TYR 49 0.840 7.112 -3.914 -9.288 -99.200 -91.000 TYR 60 0.840 15.173 1.981 -2.988 -99.200 -91.000 HIS 69 0.900 23.026 14.310 2.389 -99.200 -91.000 PHE 89 1.000 20.086 5.494 -4.204 -99.200 -91.000 PHE 105 1.000 -17.835 -0.778 8.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j2oA18 GLY 1 HA2 -0.01 -0.11 0.15 -0.51 4.01 3.52 1j2oA18 GLY 1 HA3 -0.02 -0.04 -0.00 -0.51 4.01 3.44 1j2oA18 SER 2 H -0.02 0.09 0.03 -0.55 8.46 8.02 1j2oA18 SER 2 HA -0.02 0.12 0.46 -0.75 4.49 4.29 1j2oA18 SER 2 HB2 -0.02 -0.01 -0.05 -0.04 3.95 3.83 1j2oA18 SER 2 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 1j2oA18 LEU 3 H -0.05 -0.05 -0.32 -0.55 8.37 7.41 1j2oA18 LEU 3 HA -0.07 0.25 0.90 -0.75 4.35 4.67 1j2oA18 LEU 3 HB2 -0.13 0.09 0.22 -0.04 1.64 1.78 1j2oA18 LEU 3 HB3 -0.17 0.02 0.16 -0.04 1.64 1.61 1j2oA18 LEU 3 HG -0.06 0.08 -0.36 -0.04 1.64 1.26 1j2oA18 LEU 3 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 1j2oA18 LEU 3 HD23 -0.08 0.01 0.00 -0.04 0.89 0.78 1j2oA18 LEU 4 H -0.21 0.27 0.19 -0.55 8.37 8.07 1j2oA18 LEU 4 HA -0.05 0.27 0.73 -0.75 4.35 4.55 1j2oA18 LEU 4 HB2 -0.44 -0.10 0.00 -0.04 1.64 1.06 1j2oA18 LEU 4 HB3 -0.38 -0.02 0.09 -0.04 1.64 1.29 1j2oA18 LEU 4 HG -0.42 0.00 -0.10 -0.04 1.64 1.08 1j2oA18 LEU 4 HD13 -1.21 0.04 -0.02 -0.04 0.93 -0.30 1j2oA18 LEU 4 HD23 -1.03 0.01 -0.04 -0.04 0.89 -0.21 1j2oA18 THR 5 H 0.18 0.28 0.15 -0.55 8.28 8.34 1j2oA18 THR 5 HA -0.06 -0.09 0.87 -0.75 4.39 4.35 1j2oA18 THR 5 HB -0.07 0.06 -0.07 -0.04 4.32 4.21 1j2oA18 THR 5 HG23 -0.03 0.05 -0.21 -0.04 1.22 0.99 1j2oA18 CYS 6 H -0.12 -0.02 0.05 -0.55 8.50 7.87 1j2oA18 CYS 6 HA -0.22 0.41 0.38 -0.75 4.58 4.40 1j2oA18 CYS 6 HB2 -0.09 -0.09 -0.23 -0.04 2.97 2.52 1j2oA18 CYS 6 HB3 -0.33 0.03 -0.06 -0.04 2.97 2.57 1j2oA18 GLY 7 H -0.98 0.62 0.34 -0.55 8.43 7.86 1j2oA18 GLY 7 HA2 -0.37 0.23 0.58 -0.51 4.01 3.93 1j2oA18 GLY 7 HA3 -1.03 0.06 0.31 -0.51 4.01 2.84 1j2oA18 GLY 8 H -0.03 -0.15 -0.27 -0.55 8.43 7.43 1j2oA18 GLY 8 HA2 0.35 0.25 0.65 -0.51 4.01 4.75 1j2oA18 GLY 8 HA3 0.40 -0.06 0.27 -0.51 4.01 4.11 1j2oA18 CYS 9 H 0.11 -0.27 -0.07 -0.55 8.50 7.72 1j2oA18 CYS 9 HA 0.06 0.36 0.87 -0.75 4.58 5.11 1j2oA18 CYS 9 HB2 0.07 0.13 0.03 -0.04 2.97 3.16 1j2oA18 CYS 9 HB3 0.12 0.05 -0.11 -0.04 2.97 2.99 1j2oA18 GLN 10 H 0.02 -0.22 0.04 -0.55 8.47 7.75 1j2oA18 GLN 10 HA -0.05 0.10 0.37 -0.75 4.36 4.03 1j2oA18 GLN 10 HB2 -0.02 0.09 -0.53 -0.04 2.15 1.65 1j2oA18 GLN 10 HB3 -0.03 0.05 0.19 -0.04 2.02 2.19 1j2oA18 GLN 10 HG2 -0.11 0.01 -0.00 -0.04 2.40 2.25 1j2oA18 GLN 10 HG3 -0.07 0.02 -0.06 -0.04 2.39 2.23 1j2oA18 GLN 10 HE21 -0.17 -0.04 -0.18 -0.04 6.97 6.54 1j2oA18 GLN 10 HE22 -0.12 -0.02 -0.13 -0.04 7.69 7.39 1j2oA18 GLN 11 H 0.08 -0.15 -0.34 -0.55 8.47 7.51 1j2oA18 GLN 11 HA 0.02 0.26 0.63 -0.75 4.36 4.53 1j2oA18 GLN 11 HB2 0.04 0.07 0.05 -0.04 2.15 2.26 1j2oA18 GLN 11 HB3 0.06 0.01 -0.04 -0.04 2.02 2.01 1j2oA18 GLN 11 HG2 0.13 -0.10 -0.02 -0.04 2.40 2.37 1j2oA18 GLN 11 HG3 0.17 -0.02 -0.05 -0.04 2.39 2.45 1j2oA18 GLN 11 HE21 0.14 0.45 0.08 -0.04 6.97 7.60 1j2oA18 GLN 11 HE22 0.05 -0.06 -0.03 -0.04 7.69 7.61 1j2oA18 ASN 12 H 0.07 -0.22 -0.06 -0.55 8.53 7.78 1j2oA18 ASN 12 HA -0.02 0.16 0.47 -0.75 4.76 4.61 1j2oA18 ASN 12 HB2 -0.00 0.17 0.33 -0.04 2.88 3.33 1j2oA18 ASN 12 HB3 0.02 0.06 0.08 -0.04 2.79 2.91 1j2oA18 ASN 12 HD21 0.02 0.03 -0.16 -0.04 7.03 6.88 1j2oA18 ASN 12 HD22 -0.01 0.02 -0.22 -0.04 7.74 7.49 1j2oA18 ILE 13 H -0.11 0.91 0.11 -0.55 8.25 8.61 1j2oA18 ILE 13 HA 0.18 0.05 0.81 -0.75 4.18 4.47 1j2oA18 ILE 13 HB -0.35 0.02 0.08 -0.04 1.89 1.60 1j2oA18 ILE 13 HG12 -0.96 -0.04 -0.20 -0.04 1.49 0.25 1j2oA18 ILE 13 HG13 -0.33 -0.19 -0.28 -0.04 1.21 0.38 1j2oA18 ILE 13 HG23 -0.13 -0.04 -0.04 -0.04 0.93 0.68 1j2oA18 ILE 13 HD13 -0.09 -0.01 -0.34 -0.04 0.88 0.40 1j2oA18 GLY 14 H 0.14 0.21 0.15 -0.55 8.43 8.39 1j2oA18 GLY 14 HA2 -0.04 0.25 0.89 -0.51 4.01 4.61 1j2oA18 GLY 14 HA3 0.02 0.03 0.30 -0.51 4.01 3.84 1j2oA18 ASP 15 H 0.11 -0.09 -0.04 -0.55 8.40 7.83 1j2oA18 ASP 15 HA 0.10 0.25 0.47 -0.75 4.63 4.70 1j2oA18 ASP 15 HB2 0.21 0.01 0.13 -0.04 2.71 3.02 1j2oA18 ASP 15 HB3 0.18 -0.23 0.26 -0.04 2.70 2.86 1j2oA18 ARG 16 H 0.18 0.13 0.18 -0.55 8.46 8.40 1j2oA18 ARG 16 HA 0.11 0.25 0.62 -0.75 4.34 4.57 1j2oA18 ARG 16 HB2 0.09 0.14 0.09 -0.04 1.90 2.17 1j2oA18 ARG 16 HB3 0.30 -0.22 0.21 -0.04 1.80 2.05 1j2oA18 ARG 16 HG2 0.44 -0.17 0.13 -0.04 1.67 2.03 1j2oA18 ARG 16 HG3 0.21 -0.00 0.23 -0.04 1.67 2.07 1j2oA18 ARG 16 HD2 0.18 0.08 -0.00 -0.04 3.22 3.43 1j2oA18 ARG 16 HD3 0.31 -0.02 0.06 -0.04 3.22 3.54 1j2oA18 TYR 17 H 0.26 0.04 0.12 -0.55 8.29 8.15 1j2oA18 TYR 17 HA 0.16 0.25 1.05 -0.75 4.56 5.27 1j2oA18 TYR 17 HB2 0.06 -0.07 -0.05 -0.04 3.06 2.97 1j2oA18 TYR 17 HB3 0.09 -0.06 -0.02 -0.04 2.98 2.95 1j2oA18 TYR 17 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.04 1j2oA18 TYR 17 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 1j2oA18 PHE 18 H -0.21 0.88 0.35 -0.55 8.34 8.81 1j2oA18 PHE 18 HA 0.11 -0.09 0.67 -0.75 4.62 4.55 1j2oA18 PHE 18 HB2 -0.02 0.15 0.29 -0.04 3.15 3.54 1j2oA18 PHE 18 HB3 -0.01 -0.01 -0.28 -0.04 3.06 2.71 1j2oA18 PHE 18 HD2 -0.14 -0.00 -0.20 -0.04 7.28 6.91 1j2oA18 PHE 18 HE2 -0.38 0.11 -0.34 -0.04 7.38 6.73 1j2oA18 PHE 18 HZ -0.30 0.06 -0.15 -0.04 7.32 6.89 1j2oA18 LEU 19 H 0.23 0.32 0.09 -0.55 8.37 8.46 1j2oA18 LEU 19 HA -0.19 0.42 1.08 -0.75 4.35 4.91 1j2oA18 LEU 19 HB2 0.22 -0.17 -0.26 -0.04 1.64 1.40 1j2oA18 LEU 19 HB3 0.11 0.02 -0.08 -0.04 1.64 1.65 1j2oA18 LEU 19 HG 0.07 -0.03 -0.38 -0.04 1.64 1.26 1j2oA18 LEU 19 HD13 0.07 0.02 -0.14 -0.04 0.93 0.84 1j2oA18 LEU 19 HD23 -0.00 0.06 -0.33 -0.04 0.89 0.58 1j2oA18 LYS 20 H 0.04 0.62 0.38 -0.55 8.42 8.90 1j2oA18 LYS 20 HA 0.55 0.03 0.56 -0.75 4.32 4.70 1j2oA18 LYS 20 HB2 0.17 0.07 -0.19 -0.04 1.87 1.88 1j2oA18 LYS 20 HB3 0.39 0.04 -0.00 -0.04 1.79 2.18 1j2oA18 LYS 20 HG2 0.41 0.01 -0.17 -0.04 1.46 1.67 1j2oA18 LYS 20 HG3 -0.21 -0.18 -1.09 -0.04 1.46 -0.06 1j2oA18 LYS 20 HD2 -0.27 0.05 -0.24 -0.04 1.69 1.19 1j2oA18 LYS 20 HD3 0.04 0.03 -0.16 -0.04 1.68 1.55 1j2oA18 LYS 20 HE2 -0.22 -0.02 -0.19 -0.04 2.99 2.52 1j2oA18 LYS 20 HE3 -0.09 0.03 -0.14 -0.04 2.99 2.74 1j2oA18 ALA 21 H 0.33 0.33 0.08 -0.55 8.40 8.59 1j2oA18 ALA 21 HA 0.12 0.14 0.35 -0.75 4.34 4.20 1j2oA18 ALA 21 HB3 0.11 -0.02 -0.21 -0.04 1.41 1.25 1j2oA18 ILE 22 H 0.38 0.16 0.04 -0.55 8.25 8.28 1j2oA18 ILE 22 HA 0.21 0.04 0.37 -0.75 4.18 4.04 1j2oA18 ILE 22 HB 0.53 -0.09 0.06 -0.04 1.89 2.35 1j2oA18 ILE 22 HG12 0.25 -0.03 0.06 -0.04 1.49 1.73 1j2oA18 ILE 22 HG13 0.36 -0.04 0.03 -0.04 1.21 1.52 1j2oA18 ILE 22 HG23 0.38 0.03 -0.05 -0.04 0.93 1.25 1j2oA18 ILE 22 HD13 0.24 -0.02 -0.14 -0.04 0.88 0.91 1j2oA18 ASP 23 H 0.18 -0.23 -0.13 -0.55 8.40 7.68 1j2oA18 ASP 23 HA 0.02 0.14 0.35 -0.75 4.63 4.38 1j2oA18 ASP 23 HB2 0.06 0.25 0.05 -0.04 2.71 3.04 1j2oA18 ASP 23 HB3 0.03 -0.08 -0.16 -0.04 2.70 2.45 1j2oA18 GLN 24 H -0.03 -0.23 0.14 -0.55 8.47 7.80 1j2oA18 GLN 24 HA -0.43 0.31 0.95 -0.75 4.36 4.44 1j2oA18 GLN 24 HB2 -0.45 0.03 0.15 -0.04 2.15 1.83 1j2oA18 GLN 24 HB3 -0.31 0.10 -0.10 -0.04 2.02 1.68 1j2oA18 GLN 24 HG2 -0.88 -0.16 -0.12 -0.04 2.40 1.20 1j2oA18 GLN 24 HG3 -0.98 -0.03 0.01 -0.04 2.39 1.34 1j2oA18 GLN 24 HE21 0.14 -0.21 -0.03 -0.04 6.97 6.83 1j2oA18 GLN 24 HE22 0.07 0.12 -0.08 -0.04 7.69 7.75 1j2oA18 TYR 25 H -0.47 0.27 0.27 -0.55 8.29 7.81 1j2oA18 TYR 25 HA 0.03 0.11 0.79 -0.75 4.56 4.74 1j2oA18 TYR 25 HB2 -0.10 0.21 0.07 -0.04 3.06 3.20 1j2oA18 TYR 25 HB3 0.20 0.06 0.16 -0.04 2.98 3.36 1j2oA18 TYR 25 HD2 0.03 -0.13 0.04 -0.04 7.15 7.05 1j2oA18 TYR 25 HE2 0.02 0.05 -0.02 -0.04 6.85 6.86 1j2oA18 TRP 26 H 0.39 1.09 0.47 -0.55 7.97 9.37 1j2oA18 TRP 26 HA 0.07 -0.10 0.88 -0.75 4.62 4.71 1j2oA18 TRP 26 HB2 0.08 0.02 -0.24 -0.04 3.23 3.05 1j2oA18 TRP 26 HB3 0.09 -0.08 0.12 -0.04 3.23 3.32 1j2oA18 TRP 26 HD1 0.06 -0.10 -0.21 -0.04 7.22 6.93 1j2oA18 TRP 26 HE1 0.05 -0.19 -0.03 -0.04 10.20 9.99 1j2oA18 TRP 26 HE3 0.06 -0.14 -0.03 -0.04 7.59 7.44 1j2oA18 TRP 26 HZ2 0.01 0.02 -0.11 -0.04 7.44 7.32 1j2oA18 TRP 26 HZ3 0.01 0.10 -0.35 -0.04 7.13 6.85 1j2oA18 TRP 26 HH2 -0.06 0.13 -0.16 -0.04 7.19 7.07 1j2oA18 HIS 27 H 0.52 0.17 0.23 -0.55 8.41 8.79 1j2oA18 HIS 27 HA 0.24 0.27 1.06 -0.75 4.63 5.44 1j2oA18 HIS 27 HB2 0.20 -0.03 0.10 -0.04 3.26 3.49 1j2oA18 HIS 27 HB3 0.15 -0.12 -0.03 -0.04 3.20 3.16 1j2oA18 HIS 27 HD2 0.13 0.04 0.16 -0.04 6.97 7.25 1j2oA18 HIS 27 HE1 0.04 0.08 -0.14 -0.04 7.75 7.69 1j2oA18 GLU 28 H 0.33 0.29 0.24 -0.55 8.60 8.91 1j2oA18 GLU 28 HA 0.16 0.11 0.44 -0.75 4.29 4.24 1j2oA18 GLU 28 HB2 0.18 0.01 0.08 -0.04 2.09 2.32 1j2oA18 GLU 28 HB3 0.14 0.08 0.04 -0.04 1.99 2.20 1j2oA18 GLU 28 HG2 0.24 -0.17 -0.16 -0.04 2.34 2.21 1j2oA18 GLU 28 HG3 0.29 0.10 -0.20 -0.04 2.34 2.49 1j2oA18 ASP 29 H 0.17 -0.08 -0.24 -0.55 8.40 7.70 1j2oA18 ASP 29 HA 0.06 0.26 0.71 -0.75 4.63 4.91 1j2oA18 ASP 29 HB2 0.03 0.02 -0.04 -0.04 2.71 2.68 1j2oA18 ASP 29 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.58 1j2oA18 CYS 30 H 0.19 0.17 -0.27 -0.55 8.50 8.04 1j2oA18 CYS 30 HA 0.13 0.28 0.98 -0.75 4.58 5.21 1j2oA18 CYS 30 HB2 0.41 -0.19 0.14 -0.04 2.97 3.29 1j2oA18 CYS 30 HB3 0.38 -0.05 0.01 -0.04 2.97 3.26 1j2oA18 LEU 31 H 0.15 0.31 0.26 -0.55 8.37 8.54 1j2oA18 LEU 31 HA -0.14 0.54 1.06 -0.75 4.35 5.06 1j2oA18 LEU 31 HB2 -0.16 -0.18 0.11 -0.04 1.64 1.38 1j2oA18 LEU 31 HB3 -0.09 0.00 0.14 -0.04 1.64 1.65 1j2oA18 LEU 31 HG -0.50 0.31 0.26 -0.04 1.64 1.66 1j2oA18 LEU 31 HD13 -1.42 -0.01 -0.10 -0.04 0.93 -0.65 1j2oA18 LEU 31 HD23 -0.20 -0.02 -0.16 -0.04 0.89 0.46 1j2oA18 SER 32 H -0.09 0.65 -0.07 -0.55 8.46 8.40 1j2oA18 SER 32 HA -0.05 -0.05 0.10 -0.75 4.49 3.74 1j2oA18 SER 32 HB2 0.00 0.02 -0.77 -0.04 3.95 3.16 1j2oA18 SER 32 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.81 1j2oA18 CYS 33 H -0.00 0.04 -0.34 -0.55 8.50 7.64 1j2oA18 CYS 33 HA 0.01 -0.14 0.18 -0.75 4.58 3.87 1j2oA18 CYS 33 HB2 0.01 0.21 -0.40 -0.04 2.97 2.74 1j2oA18 CYS 33 HB3 0.01 -0.50 -0.10 -0.04 2.97 2.35 1j2oA18 ASP 34 H 0.00 -0.16 0.08 -0.55 8.40 7.77 1j2oA18 ASP 34 HA 0.01 0.53 0.83 -0.75 4.63 5.24 1j2oA18 ASP 34 HB2 -0.02 -0.16 0.02 -0.04 2.71 2.51 1j2oA18 ASP 34 HB3 -0.00 0.09 -0.17 -0.04 2.70 2.57 1j2oA18 LEU 35 H 0.02 -0.30 0.10 -0.55 8.37 7.64 1j2oA18 LEU 35 HA 0.02 0.25 0.47 -0.75 4.35 4.34 1j2oA18 LEU 35 HB2 0.04 0.04 0.22 -0.04 1.64 1.89 1j2oA18 LEU 35 HB3 0.04 -0.30 0.21 -0.04 1.64 1.56 1j2oA18 LEU 35 HG 0.03 0.14 -0.27 -0.04 1.64 1.50 1j2oA18 LEU 35 HD13 0.05 0.03 0.00 -0.04 0.93 0.97 1j2oA18 LEU 35 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 1j2oA18 CYS 36 H 0.03 -0.21 -0.10 -0.55 8.50 7.67 1j2oA18 CYS 36 HA 0.02 0.24 0.55 -0.75 4.58 4.64 1j2oA18 CYS 36 HB2 0.02 -0.26 0.01 -0.04 2.97 2.70 1j2oA18 CYS 36 HB3 0.02 0.14 0.01 -0.04 2.97 3.10 1j2oA18 GLY 37 H 0.01 -0.27 -0.34 -0.55 8.43 7.29 1j2oA18 GLY 37 HA2 0.01 0.36 0.25 -0.51 4.01 4.12 1j2oA18 GLY 37 HA3 0.01 0.22 0.74 -0.51 4.01 4.48 1j2oA18 CYS 38 H 0.01 -0.25 -0.17 -0.55 8.50 7.54 1j2oA18 CYS 38 HA 0.01 0.27 0.65 -0.75 4.58 4.76 1j2oA18 CYS 38 HB2 0.01 -0.19 0.20 -0.04 2.97 2.95 1j2oA18 CYS 38 HB3 0.01 0.11 0.13 -0.04 2.97 3.18 1j2oA18 ARG 39 H 0.01 0.25 0.16 -0.55 8.46 8.33 1j2oA18 ARG 39 HA 0.00 -0.09 0.53 -0.75 4.34 4.02 1j2oA18 ARG 39 HB2 0.00 -0.06 -0.27 -0.04 1.90 1.53 1j2oA18 ARG 39 HB3 0.01 0.04 -0.08 -0.04 1.80 1.72 1j2oA18 ARG 39 HG2 0.01 -0.13 -0.57 -0.04 1.67 0.94 1j2oA18 ARG 39 HG3 0.01 -0.02 -0.07 -0.04 1.67 1.54 1j2oA18 ARG 39 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 1j2oA18 ARG 39 HD3 0.01 0.51 0.14 -0.04 3.22 3.84 1j2oA18 LEU 40 H -0.01 0.20 -0.05 -0.55 8.37 7.96 1j2oA18 LEU 40 HA -0.00 0.26 0.84 -0.75 4.35 4.70 1j2oA18 LEU 40 HB2 -0.02 0.09 0.17 -0.04 1.64 1.84 1j2oA18 LEU 40 HB3 0.00 -0.04 0.08 -0.04 1.64 1.63 1j2oA18 LEU 40 HG -0.02 -0.17 -0.08 -0.04 1.64 1.33 1j2oA18 LEU 40 HD13 -0.05 0.06 -0.17 -0.04 0.93 0.73 1j2oA18 LEU 40 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.61 1j2oA18 GLY 41 H -0.00 0.18 -0.50 -0.55 8.43 7.57 1j2oA18 GLY 41 HA2 -0.00 0.07 0.32 -0.51 4.01 3.88 1j2oA18 GLY 41 HA3 -0.01 0.17 0.83 -0.51 4.01 4.49 1j2oA18 GLU 42 H 0.00 0.05 -0.14 -0.55 8.60 7.97 1j2oA18 GLU 42 HA 0.02 0.17 0.62 -0.75 4.29 4.34 1j2oA18 GLU 42 HB2 0.02 0.02 0.22 -0.04 2.09 2.30 1j2oA18 GLU 42 HB3 0.05 0.34 0.41 -0.04 1.99 2.74 1j2oA18 GLU 42 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1j2oA18 GLU 42 HG3 0.07 -0.04 0.11 -0.04 2.34 2.43 1j2oA18 VAL 43 H 0.03 0.46 0.24 -0.55 8.24 8.42 1j2oA18 VAL 43 HA 0.02 0.05 0.49 -0.75 4.13 3.94 1j2oA18 VAL 43 HB 0.02 0.12 -0.04 -0.04 2.12 2.18 1j2oA18 VAL 43 HG13 0.04 -0.00 0.01 -0.04 0.97 0.97 1j2oA18 VAL 43 HG23 0.02 0.02 -0.07 -0.04 0.95 0.89 1j2oA18 GLY 44 H 0.02 0.41 0.01 -0.55 8.43 8.32 1j2oA18 GLY 44 HA2 0.05 0.21 -0.20 -0.51 4.01 3.56 1j2oA18 GLY 44 HA3 0.04 -0.13 -0.48 -0.51 4.01 2.93 1j2oA18 ARG 45 H 0.06 0.65 0.23 -0.55 8.46 8.84 1j2oA18 ARG 45 HA 0.02 0.32 0.72 -0.75 4.34 4.64 1j2oA18 ARG 45 HB2 0.03 0.03 0.09 -0.04 1.90 2.01 1j2oA18 ARG 45 HB3 0.04 0.02 -0.12 -0.04 1.80 1.70 1j2oA18 ARG 45 HG2 0.09 -0.01 -0.01 -0.04 1.67 1.70 1j2oA18 ARG 45 HG3 0.06 0.04 -0.01 -0.04 1.67 1.73 1j2oA18 ARG 45 HD2 0.10 -0.02 0.19 -0.04 3.22 3.45 1j2oA18 ARG 45 HD3 0.11 0.02 -0.00 -0.04 3.22 3.31 1j2oA18 ARG 46 H 0.03 0.31 0.39 -0.55 8.46 8.64 1j2oA18 ARG 46 HA -0.03 0.18 0.88 -0.75 4.34 4.62 1j2oA18 ARG 46 HB2 0.17 -0.09 -0.04 -0.04 1.90 1.89 1j2oA18 ARG 46 HB3 0.08 0.04 0.10 -0.04 1.80 1.98 1j2oA18 ARG 46 HG2 0.11 -0.09 -0.26 -0.04 1.67 1.39 1j2oA18 ARG 46 HG3 0.31 -0.13 0.10 -0.04 1.67 1.90 1j2oA18 ARG 46 HD2 0.10 -0.03 0.01 -0.04 3.22 3.26 1j2oA18 ARG 46 HD3 0.08 0.05 -0.01 -0.04 3.22 3.30 1j2oA18 LEU 47 H -0.15 0.21 0.07 -0.55 8.37 7.96 1j2oA18 LEU 47 HA -0.58 0.08 0.51 -0.75 4.35 3.60 1j2oA18 LEU 47 HB2 -0.11 -0.12 0.06 -0.04 1.64 1.42 1j2oA18 LEU 47 HB3 -0.14 0.09 -0.35 -0.04 1.64 1.20 1j2oA18 LEU 47 HG -0.02 -0.12 -0.45 -0.04 1.64 1.01 1j2oA18 LEU 47 HD13 -0.03 0.03 -0.38 -0.04 0.93 0.51 1j2oA18 LEU 47 HD23 0.12 -0.04 -0.00 -0.04 0.89 0.93 1j2oA18 TYR 48 H 0.03 0.05 0.10 -0.55 8.29 7.93 1j2oA18 TYR 48 HA 0.07 0.08 0.48 -0.75 4.56 4.43 1j2oA18 TYR 48 HB2 -0.03 0.02 0.22 -0.04 3.06 3.23 1j2oA18 TYR 48 HB3 -0.08 -0.05 0.23 -0.04 2.98 3.04 1j2oA18 TYR 48 HD2 -0.05 -0.11 0.04 -0.04 7.15 6.99 1j2oA18 TYR 48 HE2 -0.10 -0.08 -0.16 -0.04 6.85 6.47 1j2oA18 TYR 49 H -0.11 0.17 0.22 -0.55 8.29 8.02 1j2oA18 TYR 49 HA -0.50 0.15 1.07 -0.75 4.56 4.52 1j2oA18 TYR 49 HB2 -0.17 0.16 -0.17 -0.04 3.06 2.84 1j2oA18 TYR 49 HB3 -0.15 0.02 -0.16 -0.04 2.98 2.65 1j2oA18 TYR 49 HD2 -0.07 -0.12 -0.21 -0.04 7.15 6.71 1j2oA18 TYR 49 HE2 0.02 0.01 -0.14 -0.04 6.85 6.69 1j2oA18 LYS 50 H -0.20 0.38 0.31 -0.55 8.42 8.35 1j2oA18 LYS 50 HA -0.38 0.07 0.52 -0.75 4.32 3.78 1j2oA18 LYS 50 HB2 -0.19 0.08 0.18 -0.04 1.87 1.90 1j2oA18 LYS 50 HB3 -0.12 -0.13 0.09 -0.04 1.79 1.60 1j2oA18 LYS 50 HG2 -0.22 -0.05 0.07 -0.04 1.46 1.23 1j2oA18 LYS 50 HG3 -0.35 0.02 -0.01 -0.04 1.46 1.08 1j2oA18 LYS 50 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1j2oA18 LYS 50 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.52 1j2oA18 LYS 50 HE2 0.11 -0.03 -0.53 -0.04 2.99 2.50 1j2oA18 LYS 50 HE3 0.19 -0.04 -0.06 -0.04 2.99 3.05 1j2oA18 LEU 51 H -0.16 0.13 0.10 -0.55 8.37 7.89 1j2oA18 LEU 51 HA -0.22 0.12 0.31 -0.75 4.35 3.81 1j2oA18 LEU 51 HB2 -0.05 0.09 -0.11 -0.04 1.64 1.53 1j2oA18 LEU 51 HB3 -0.08 0.08 0.05 -0.04 1.64 1.65 1j2oA18 LEU 51 HG -0.03 -0.05 -0.30 -0.04 1.64 1.21 1j2oA18 LEU 51 HD13 -0.05 0.06 -0.07 -0.04 0.93 0.83 1j2oA18 LEU 51 HD23 -0.04 -0.08 -0.10 -0.04 0.89 0.62 1j2oA18 GLY 52 H -0.05 -0.15 -0.59 -0.55 8.43 7.09 1j2oA18 GLY 52 HA2 0.04 0.29 0.94 -0.51 4.01 4.76 1j2oA18 GLY 52 HA3 0.01 -0.03 0.16 -0.51 4.01 3.65 1j2oA18 ARG 53 H 0.04 -0.04 -0.00 -0.55 8.46 7.90 1j2oA18 ARG 53 HA 0.09 0.22 0.71 -0.75 4.34 4.61 1j2oA18 ARG 53 HB2 0.03 0.05 0.07 -0.04 1.90 2.00 1j2oA18 ARG 53 HB3 0.03 0.06 -0.30 -0.04 1.80 1.55 1j2oA18 ARG 53 HG2 0.02 -0.04 -0.12 -0.04 1.67 1.49 1j2oA18 ARG 53 HG3 0.02 -0.11 -0.38 -0.04 1.67 1.16 1j2oA18 ARG 53 HD2 0.02 0.10 -0.18 -0.04 3.22 3.12 1j2oA18 ARG 53 HD3 0.02 0.05 -0.06 -0.04 3.22 3.19 1j2oA18 LYS 54 H 0.01 0.22 0.12 -0.55 8.42 8.22 1j2oA18 LYS 54 HA 0.10 0.01 0.62 -0.75 4.32 4.29 1j2oA18 LYS 54 HB2 -0.04 0.07 0.18 -0.04 1.87 2.03 1j2oA18 LYS 54 HB3 -0.04 -0.08 -0.00 -0.04 1.79 1.63 1j2oA18 LYS 54 HG2 -0.41 -0.01 -0.06 -0.04 1.46 0.93 1j2oA18 LYS 54 HG3 -0.19 0.07 0.04 -0.04 1.46 1.34 1j2oA18 LYS 54 HD2 -0.07 -0.12 0.08 -0.04 1.69 1.54 1j2oA18 LYS 54 HD3 -0.13 0.30 0.01 -0.04 1.68 1.82 1j2oA18 LYS 54 HE2 0.18 -0.06 -0.03 -0.04 2.99 3.03 1j2oA18 LYS 54 HE3 -0.50 -0.01 -0.04 -0.04 2.99 2.40 1j2oA18 LEU 55 H -0.05 0.35 0.36 -0.55 8.37 8.49 1j2oA18 LEU 55 HA 0.02 -0.12 0.55 -0.75 4.35 4.04 1j2oA18 LEU 55 HB2 0.04 0.04 0.13 -0.04 1.64 1.81 1j2oA18 LEU 55 HB3 -0.00 0.05 -0.40 -0.04 1.64 1.25 1j2oA18 LEU 55 HG 0.06 0.10 -0.27 -0.04 1.64 1.49 1j2oA18 LEU 55 HD13 0.14 0.01 -0.03 -0.04 0.93 1.01 1j2oA18 LEU 55 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.66 1j2oA18 CYS 56 H 0.06 -0.01 0.18 -0.55 8.50 8.18 1j2oA18 CYS 56 HA 0.11 0.16 0.47 -0.75 4.58 4.57 1j2oA18 CYS 56 HB2 0.09 -0.21 -0.01 -0.04 2.97 2.80 1j2oA18 CYS 56 HB3 0.06 0.09 0.06 -0.04 2.97 3.13 1j2oA18 ARG 57 H 0.18 0.16 0.18 -0.55 8.46 8.43 1j2oA18 ARG 57 HA 0.36 0.14 0.34 -0.75 4.34 4.42 1j2oA18 ARG 57 HB2 -0.23 0.02 0.10 -0.04 1.90 1.75 1j2oA18 ARG 57 HB3 -0.03 -0.07 0.16 -0.04 1.80 1.82 1j2oA18 ARG 57 HG2 -0.16 0.10 0.02 -0.04 1.67 1.59 1j2oA18 ARG 57 HG3 0.06 0.04 -0.27 -0.04 1.67 1.46 1j2oA18 ARG 57 HD2 0.26 -0.09 -0.05 -0.04 3.22 3.30 1j2oA18 ARG 57 HD3 -0.20 -0.09 -0.22 -0.04 3.22 2.68 1j2oA18 ARG 58 H 0.08 0.08 0.02 -0.55 8.46 8.08 1j2oA18 ARG 58 HA 0.05 0.25 0.47 -0.75 4.34 4.35 1j2oA18 ARG 58 HB2 0.03 -0.10 0.09 -0.04 1.90 1.87 1j2oA18 ARG 58 HB3 0.02 0.11 -0.04 -0.04 1.80 1.85 1j2oA18 ARG 58 HG2 -0.01 0.09 0.01 -0.04 1.67 1.72 1j2oA18 ARG 58 HG3 -0.00 0.08 0.01 -0.04 1.67 1.72 1j2oA18 ARG 58 HD2 -0.00 -0.23 0.07 -0.04 3.22 3.02 1j2oA18 ARG 58 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 1j2oA18 ASP 59 H 0.11 -0.06 -0.38 -0.55 8.40 7.52 1j2oA18 ASP 59 HA 0.05 0.23 0.43 -0.75 4.63 4.59 1j2oA18 ASP 59 HB2 0.09 -0.15 0.09 -0.04 2.71 2.69 1j2oA18 ASP 59 HB3 0.07 0.08 0.02 -0.04 2.70 2.83 1j2oA18 TYR 60 H 0.28 0.46 -0.21 -0.55 8.29 8.27 1j2oA18 TYR 60 HA 0.06 0.01 0.38 -0.75 4.56 4.27 1j2oA18 TYR 60 HB2 0.07 -0.04 0.05 -0.04 3.06 3.10 1j2oA18 TYR 60 HB3 0.09 0.48 0.13 -0.04 2.98 3.63 1j2oA18 TYR 60 HD2 0.11 0.20 0.07 -0.04 7.15 7.48 1j2oA18 TYR 60 HE2 0.16 0.04 -0.03 -0.04 6.85 6.98 1j2oA18 LEU 61 H 0.08 0.20 -0.66 -0.55 8.37 7.45 1j2oA18 LEU 61 HA -0.46 0.04 0.37 -0.75 4.35 3.55 1j2oA18 LEU 61 HB2 -0.01 0.22 0.21 -0.04 1.64 2.01 1j2oA18 LEU 61 HB3 -0.09 0.07 0.04 -0.04 1.64 1.63 1j2oA18 LEU 61 HG -0.22 0.13 0.11 -0.04 1.64 1.62 1j2oA18 LEU 61 HD13 -0.58 -0.04 -0.04 -0.04 0.93 0.23 1j2oA18 LEU 61 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1j2oA18 ARG 62 H -0.02 0.20 -0.83 -0.55 8.46 7.27 1j2oA18 ARG 62 HA -0.03 0.31 0.82 -0.75 4.34 4.69 1j2oA18 ARG 62 HB2 0.01 0.00 0.18 -0.04 1.90 2.05 1j2oA18 ARG 62 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.68 1j2oA18 ARG 62 HG2 -0.00 -0.07 -0.03 -0.04 1.67 1.53 1j2oA18 ARG 62 HG3 -0.01 0.06 0.02 -0.04 1.67 1.70 1j2oA18 ARG 62 HD2 -0.00 0.28 -0.06 -0.04 3.22 3.41 1j2oA18 ARG 62 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.02 1j2oA18 LEU 63 H 0.02 0.43 0.12 -0.55 8.37 8.39 1j2oA18 LEU 63 HA 0.02 0.19 0.52 -0.75 4.35 4.32 1j2oA18 LEU 63 HB2 0.04 0.01 0.01 -0.04 1.64 1.66 1j2oA18 LEU 63 HB3 0.03 0.02 0.05 -0.04 1.64 1.70 1j2oA18 LEU 63 HG 0.06 -0.01 0.19 -0.04 1.64 1.84 1j2oA18 LEU 63 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1j2oA18 LEU 63 HD23 0.06 0.00 -0.08 -0.04 0.89 0.83 1j2oA18 GLY 64 H 0.00 0.29 0.01 -0.55 8.43 8.18 1j2oA18 GLY 64 HA2 0.05 0.04 0.66 -0.51 4.01 4.24 1j2oA18 GLY 64 HA3 0.05 0.06 0.27 -0.51 4.01 3.89 1j2oA18 GLY 65 H -0.05 -0.02 -0.76 -0.55 8.43 7.05 1j2oA18 GLY 65 HA2 -0.01 0.00 0.43 -0.51 4.01 3.91 1j2oA18 GLY 65 HA3 -0.13 0.45 0.18 -0.51 4.01 4.00 1j2oA18 SER 66 H 0.06 0.19 -1.23 -0.55 8.46 6.94 1j2oA18 SER 66 HA 0.01 0.17 0.27 -0.75 4.49 4.19 1j2oA18 SER 66 HB2 0.03 -0.00 -0.08 -0.04 3.95 3.86 1j2oA18 SER 66 HB3 0.02 0.02 0.06 -0.04 3.93 3.99 1j2oA18 GLY 67 H 0.06 0.36 -0.63 -0.55 8.43 7.67 1j2oA18 GLY 67 HA2 0.04 0.07 0.55 -0.51 4.01 4.16 1j2oA18 GLY 67 HA3 0.06 -0.04 0.27 -0.51 4.01 3.79 1j2oA18 GLY 68 H 0.01 0.44 -0.31 -0.55 8.43 8.02 1j2oA18 GLY 68 HA2 -0.02 0.07 0.29 -0.51 4.01 3.84 1j2oA18 GLY 68 HA3 0.00 0.10 0.53 -0.51 4.01 4.13 1j2oA18 HIS 69 H 0.09 -0.01 -0.91 -0.55 8.41 7.03 1j2oA18 HIS 69 HA -0.03 0.20 0.59 -0.75 4.63 4.64 1j2oA18 HIS 69 HB2 -0.01 0.13 -0.05 -0.04 3.26 3.29 1j2oA18 HIS 69 HB3 -0.03 -0.33 0.14 -0.04 3.20 2.94 1j2oA18 HIS 69 HD2 -0.03 -0.05 0.05 -0.04 6.97 6.90 1j2oA18 HIS 69 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1j2oA18 MET 70 H 0.23 0.12 0.08 -0.55 8.47 8.35 1j2oA18 MET 70 HA -0.06 0.13 0.41 -0.75 4.52 4.25 1j2oA18 MET 70 HB2 0.00 -0.02 0.16 -0.04 2.15 2.25 1j2oA18 MET 70 HB3 -0.08 0.01 0.06 -0.04 2.03 1.98 1j2oA18 MET 70 HG2 0.04 0.03 0.03 -0.04 2.63 2.68 1j2oA18 MET 70 HG3 0.08 0.00 0.06 -0.04 2.56 2.66 1j2oA18 MET 70 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1j2oA18 GLY 71 H -0.04 -0.02 -0.40 -0.55 8.43 7.42 1j2oA18 GLY 71 HA2 -0.31 0.17 0.29 -0.51 4.01 3.65 1j2oA18 GLY 71 HA3 -0.99 0.02 0.30 -0.51 4.01 2.83 1j2oA18 SER 72 H 0.14 0.50 0.13 -0.55 8.46 8.69 1j2oA18 SER 72 HA 0.18 -0.06 0.32 -0.75 4.49 4.18 1j2oA18 SER 72 HB2 0.07 0.06 0.24 -0.04 3.95 4.28 1j2oA18 SER 72 HB3 0.04 0.06 0.15 -0.04 3.93 4.14 1j2oA18 GLY 73 H 0.43 0.06 -0.21 -0.55 8.43 8.17 1j2oA18 GLY 73 HA2 0.03 0.07 0.22 -0.51 4.01 3.82 1j2oA18 GLY 73 HA3 0.09 0.07 0.37 -0.51 4.01 4.03 1j2oA18 GLY 74 H 0.01 0.13 0.11 -0.55 8.43 8.14 1j2oA18 GLY 74 HA2 -0.01 0.03 0.42 -0.51 4.01 3.94 1j2oA18 GLY 74 HA3 -0.08 0.12 0.61 -0.51 4.01 4.15 1j2oA18 ASP 75 H -0.02 0.16 0.10 -0.55 8.40 8.09 1j2oA18 ASP 75 HA -0.06 0.15 0.84 -0.75 4.63 4.81 1j2oA18 ASP 75 HB2 -0.02 0.01 0.06 -0.04 2.71 2.71 1j2oA18 ASP 75 HB3 -0.01 -0.01 0.21 -0.04 2.70 2.85 1j2oA18 VAL 76 H -0.05 0.29 0.17 -0.55 8.24 8.10 1j2oA18 VAL 76 HA -0.01 0.16 0.81 -0.75 4.13 4.34 1j2oA18 VAL 76 HB -0.00 0.10 -0.01 -0.04 2.12 2.17 1j2oA18 VAL 76 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 1j2oA18 VAL 76 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.71 1j2oA18 MET 77 H -0.00 0.09 0.10 -0.55 8.47 8.12 1j2oA18 MET 77 HA -0.01 0.08 0.43 -0.75 4.52 4.27 1j2oA18 MET 77 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 1j2oA18 MET 77 HB3 -0.00 0.08 -0.04 -0.04 2.03 2.02 1j2oA18 MET 77 HG2 -0.00 0.03 0.01 -0.04 2.63 2.62 1j2oA18 MET 77 HG3 0.00 -0.03 0.05 -0.04 2.56 2.54 1j2oA18 MET 77 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 1j2oA18 VAL 78 H -0.01 0.15 0.13 -0.55 8.24 7.96 1j2oA18 VAL 78 HA -0.02 0.03 0.60 -0.75 4.13 3.99 1j2oA18 VAL 78 HB -0.01 0.03 0.18 -0.04 2.12 2.28 1j2oA18 VAL 78 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1j2oA18 VAL 78 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 1j2oA18 VAL 79 H -0.01 0.09 0.20 -0.55 8.24 7.97 1j2oA18 VAL 79 HA -0.01 0.26 0.88 -0.75 4.13 4.51 1j2oA18 VAL 79 HB -0.02 -0.09 -0.08 -0.04 2.12 1.89 1j2oA18 VAL 79 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1j2oA18 VAL 79 HG23 -0.00 0.05 -0.25 -0.04 0.95 0.70 1j2oA18 GLY 80 H -0.01 -0.12 0.10 -0.55 8.43 7.85 1j2oA18 GLY 80 HA2 -0.01 0.11 0.26 -0.51 4.01 3.86 1j2oA18 GLY 80 HA3 -0.01 0.13 0.48 -0.51 4.01 4.10 1j2oA18 GLU 81 H -0.01 -0.06 0.13 -0.55 8.60 8.12 1j2oA18 GLU 81 HA 0.02 0.11 0.52 -0.75 4.29 4.18 1j2oA18 GLU 81 HB2 -0.01 -0.07 0.17 -0.04 2.09 2.13 1j2oA18 GLU 81 HB3 0.00 0.08 -0.04 -0.04 1.99 1.99 1j2oA18 GLU 81 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.20 1j2oA18 GLU 81 HG3 0.01 0.29 -0.22 -0.04 2.34 2.38 1j2oA18 PRO 82 HA 0.02 0.08 0.52 -0.51 4.44 4.55 1j2oA18 PRO 82 HB2 0.04 -0.08 0.22 -0.04 2.28 2.42 1j2oA18 PRO 82 HB3 0.02 0.00 0.10 -0.04 2.02 2.11 1j2oA18 PRO 82 HG2 0.02 -0.10 0.01 -0.04 2.03 1.92 1j2oA18 PRO 82 HG3 0.00 0.11 0.14 -0.04 2.03 2.25 1j2oA18 PRO 82 HD2 0.06 0.29 0.40 -0.04 3.68 4.39 1j2oA18 PRO 82 HD3 0.01 0.11 0.46 -0.04 3.65 4.19 1j2oA18 THR 83 H 0.07 0.41 0.19 -0.55 8.28 8.41 1j2oA18 THR 83 HA 0.06 0.07 0.59 -0.75 4.39 4.36 1j2oA18 THR 83 HB 0.11 -0.01 0.03 -0.04 4.32 4.40 1j2oA18 THR 83 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 1j2oA18 LEU 84 H 0.07 0.28 0.16 -0.55 8.37 8.33 1j2oA18 LEU 84 HA 0.20 0.05 0.78 -0.75 4.35 4.63 1j2oA18 LEU 84 HB2 0.05 -0.03 0.18 -0.04 1.64 1.79 1j2oA18 LEU 84 HB3 0.02 0.10 0.08 -0.04 1.64 1.80 1j2oA18 LEU 84 HG 0.04 0.13 -0.21 -0.04 1.64 1.56 1j2oA18 LEU 84 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1j2oA18 LEU 84 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 1j2oA18 MET 85 H 0.68 0.22 0.06 -0.55 8.47 8.88 1j2oA18 MET 85 HA 0.11 0.27 0.82 -0.75 4.52 4.97 1j2oA18 MET 85 HB2 -0.03 0.10 -0.02 -0.04 2.15 2.16 1j2oA18 MET 85 HB3 -0.08 -0.21 0.09 -0.04 2.03 1.78 1j2oA18 MET 85 HG2 -0.04 -0.08 0.01 -0.04 2.63 2.48 1j2oA18 MET 85 HG3 0.03 0.08 -0.05 -0.04 2.56 2.58 1j2oA18 MET 85 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.98 1j2oA18 GLY 86 H 0.14 0.27 -0.46 -0.55 8.43 7.84 1j2oA18 GLY 86 HA2 0.06 0.09 0.30 -0.51 4.01 3.95 1j2oA18 GLY 86 HA3 0.12 0.12 0.90 -0.51 4.01 4.64 1j2oA18 GLY 87 H 0.39 -0.03 -0.31 -0.55 8.43 7.93 1j2oA18 GLY 87 HA2 -0.17 0.24 0.80 -0.51 4.01 4.37 1j2oA18 GLY 87 HA3 -0.43 0.45 0.42 -0.51 4.01 3.94 1j2oA18 GLU 88 H -0.53 0.55 0.20 -0.55 8.60 8.27 1j2oA18 GLU 88 HA -0.26 0.14 0.88 -0.75 4.29 4.30 1j2oA18 GLU 88 HB2 -0.17 0.01 0.28 -0.04 2.09 2.18 1j2oA18 GLU 88 HB3 -0.11 -0.03 0.10 -0.04 1.99 1.91 1j2oA18 GLU 88 HG2 -0.11 0.01 -0.07 -0.04 2.34 2.13 1j2oA18 GLU 88 HG3 -0.17 -0.01 0.02 -0.04 2.34 2.13 1j2oA18 PHE 89 H -0.25 0.21 -0.01 -0.55 8.34 7.73 1j2oA18 PHE 89 HA 0.29 0.13 0.70 -0.75 4.62 5.00 1j2oA18 PHE 89 HB2 0.11 0.33 0.01 -0.04 3.15 3.56 1j2oA18 PHE 89 HB3 0.29 -0.12 0.05 -0.04 3.06 3.24 1j2oA18 PHE 89 HD2 -0.11 -0.08 -0.09 -0.04 7.28 6.96 1j2oA18 PHE 89 HE2 -0.07 -0.01 -0.46 -0.04 7.38 6.80 1j2oA18 PHE 89 HZ -0.04 -0.31 -0.36 -0.04 7.32 6.57 1j2oA18 GLY 90 H 0.56 0.09 0.03 -0.55 8.43 8.56 1j2oA18 GLY 90 HA2 0.08 0.22 0.92 -0.51 4.01 4.72 1j2oA18 GLY 90 HA3 0.04 -0.12 0.38 -0.51 4.01 3.79 1j2oA18 ASP 91 H 0.12 0.03 0.01 -0.55 8.40 8.02 1j2oA18 ASP 91 HA 0.08 0.26 0.91 -0.75 4.63 5.12 1j2oA18 ASP 91 HB2 0.06 -0.16 0.26 -0.04 2.71 2.82 1j2oA18 ASP 91 HB3 0.07 0.15 0.06 -0.04 2.70 2.94 1j2oA18 GLU 92 H 0.05 -0.10 0.12 -0.55 8.60 8.12 1j2oA18 GLU 92 HA 0.03 0.23 0.69 -0.75 4.29 4.48 1j2oA18 GLU 92 HB2 0.00 -0.12 0.05 -0.04 2.09 1.98 1j2oA18 GLU 92 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 1j2oA18 GLU 92 HG2 0.03 0.37 -0.22 -0.04 2.34 2.48 1j2oA18 GLU 92 HG3 0.02 -0.02 -0.14 -0.04 2.34 2.16 1j2oA18 ASP 93 H -0.03 -0.14 0.25 -0.55 8.40 7.92 1j2oA18 ASP 93 HA -0.27 0.17 0.71 -0.75 4.63 4.48 1j2oA18 ASP 93 HB2 -0.12 0.03 0.03 -0.04 2.71 2.62 1j2oA18 ASP 93 HB3 -0.07 0.04 -0.20 -0.04 2.70 2.42 1j2oA18 GLU 94 H -0.02 -0.09 0.19 -0.55 8.60 8.13 1j2oA18 GLU 94 HA 0.03 0.11 0.42 -0.75 4.29 4.09 1j2oA18 GLU 94 HB2 0.21 -0.05 -0.30 -0.04 2.09 1.91 1j2oA18 GLU 94 HB3 0.17 -0.21 0.36 -0.04 1.99 2.26 1j2oA18 GLU 94 HG2 0.06 0.01 0.10 -0.04 2.34 2.48 1j2oA18 GLU 94 HG3 0.15 -0.00 0.03 -0.04 2.34 2.47 1j2oA18 ARG 95 H 0.07 0.02 0.35 -0.55 8.46 8.36 1j2oA18 ARG 95 HA 0.02 0.25 0.84 -0.75 4.34 4.70 1j2oA18 ARG 95 HB2 0.08 -0.01 -0.11 -0.04 1.90 1.82 1j2oA18 ARG 95 HB3 0.09 -0.11 -0.32 -0.04 1.80 1.42 1j2oA18 ARG 95 HG2 0.08 0.16 -0.11 -0.04 1.67 1.76 1j2oA18 ARG 95 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 1j2oA18 ARG 95 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 1j2oA18 ARG 95 HD3 0.05 -0.08 -0.17 -0.04 3.22 2.98 1j2oA18 LEU 96 H -0.05 0.08 0.25 -0.55 8.37 8.10 1j2oA18 LEU 96 HA -0.16 -0.07 0.44 -0.75 4.35 3.81 1j2oA18 LEU 96 HB2 -0.07 0.16 -0.14 -0.04 1.64 1.54 1j2oA18 LEU 96 HB3 -0.09 0.02 0.23 -0.04 1.64 1.76 1j2oA18 LEU 96 HG -0.19 0.08 0.01 -0.04 1.64 1.50 1j2oA18 LEU 96 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 1j2oA18 LEU 96 HD23 -0.33 -0.01 0.12 -0.04 0.89 0.63 1j2oA18 ILE 97 H -0.05 0.26 0.29 -0.55 8.25 8.20 1j2oA18 ILE 97 HA -0.00 0.10 0.54 -0.75 4.18 4.07 1j2oA18 ILE 97 HB -0.04 0.01 -0.18 -0.04 1.89 1.64 1j2oA18 ILE 97 HG12 -0.12 -0.04 -0.21 -0.04 1.49 1.09 1j2oA18 ILE 97 HG13 -0.08 -0.24 -0.52 -0.04 1.21 0.32 1j2oA18 ILE 97 HG23 -0.14 0.00 -0.04 -0.04 0.93 0.71 1j2oA18 ILE 97 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.79 1j2oA18 THR 98 H 0.02 0.80 0.39 -0.55 8.28 8.93 1j2oA18 THR 98 HA -0.03 0.15 1.02 -0.75 4.39 4.79 1j2oA18 THR 98 HB 0.00 0.05 0.14 -0.04 4.32 4.48 1j2oA18 THR 98 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 1j2oA18 ARG 99 H -0.03 0.18 0.20 -0.55 8.46 8.26 1j2oA18 ARG 99 HA -0.18 0.17 1.03 -0.75 4.34 4.61 1j2oA18 ARG 99 HB2 0.21 0.01 0.07 -0.04 1.90 2.15 1j2oA18 ARG 99 HB3 0.22 0.00 0.09 -0.04 1.80 2.08 1j2oA18 ARG 99 HG2 0.02 -0.06 -0.04 -0.04 1.67 1.54 1j2oA18 ARG 99 HG3 0.07 0.04 0.07 -0.04 1.67 1.81 1j2oA18 ARG 99 HD2 0.06 -0.06 -0.09 -0.04 3.22 3.09 1j2oA18 ARG 99 HD3 0.05 0.02 -0.02 -0.04 3.22 3.24 1j2oA18 LEU 100 H -0.70 0.84 0.41 -0.55 8.37 8.37 1j2oA18 LEU 100 HA -0.39 0.20 0.86 -0.75 4.35 4.27 1j2oA18 LEU 100 HB2 -0.67 -0.03 -0.26 -0.04 1.64 0.64 1j2oA18 LEU 100 HB3 -0.77 0.01 -0.25 -0.04 1.64 0.59 1j2oA18 LEU 100 HG -0.14 -0.09 0.13 -0.04 1.64 1.50 1j2oA18 LEU 100 HD13 -0.13 0.01 -0.10 -0.04 0.93 0.66 1j2oA18 LEU 100 HD23 0.04 0.05 -0.06 -0.04 0.89 0.88 1j2oA18 GLU 101 H -0.19 0.23 0.14 -0.55 8.60 8.23 1j2oA18 GLU 101 HA -0.18 0.14 1.01 -0.75 4.29 4.51 1j2oA18 GLU 101 HB2 0.02 0.07 -0.17 -0.04 2.09 1.96 1j2oA18 GLU 101 HB3 0.13 0.07 0.04 -0.04 1.99 2.18 1j2oA18 GLU 101 HG2 0.21 0.01 -0.05 -0.04 2.34 2.47 1j2oA18 GLU 101 HG3 -0.08 -0.15 0.08 -0.04 2.34 2.14 1j2oA18 ASN 102 H 0.08 0.55 0.03 -0.55 8.53 8.64 1j2oA18 ASN 102 HA -0.14 0.04 0.38 -0.75 4.76 4.28 1j2oA18 ASN 102 HB2 -0.08 -0.07 -0.18 -0.04 2.88 2.51 1j2oA18 ASN 102 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.83 1j2oA18 ASN 102 HD21 -0.03 0.37 -0.07 -0.04 7.03 7.26 1j2oA18 ASN 102 HD22 -0.08 -0.08 -0.00 -0.04 7.74 7.54 1j2oA18 THR 103 H -0.00 0.08 -0.13 -0.55 8.28 7.67 1j2oA18 THR 103 HA -0.01 0.16 0.48 -0.75 4.39 4.27 1j2oA18 THR 103 HB -0.00 -0.13 0.04 -0.04 4.32 4.19 1j2oA18 THR 103 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 1j2oA18 GLN 104 H 0.00 0.15 0.08 -0.55 8.47 8.16 1j2oA18 GLN 104 HA -0.11 0.23 0.85 -0.75 4.36 4.58 1j2oA18 GLN 104 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.08 1j2oA18 GLN 104 HB3 -0.01 0.12 -0.05 -0.04 2.02 2.05 1j2oA18 GLN 104 HG2 0.03 0.10 -0.10 -0.04 2.40 2.39 1j2oA18 GLN 104 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 1j2oA18 GLN 104 HE21 0.07 0.14 -0.13 -0.04 6.97 7.00 1j2oA18 GLN 104 HE22 0.10 -0.02 -0.27 -0.04 7.69 7.45 1j2oA18 PHE 105 H 0.11 0.17 -0.03 -0.55 8.34 8.04 1j2oA18 PHE 105 HA 0.05 0.18 0.83 -0.75 4.62 4.93 1j2oA18 PHE 105 HB2 0.02 0.09 -0.07 -0.04 3.15 3.15 1j2oA18 PHE 105 HB3 0.02 -0.66 0.26 -0.04 3.06 2.64 1j2oA18 PHE 105 HD2 0.03 -0.04 0.05 -0.04 7.28 7.28 1j2oA18 PHE 105 HE2 0.02 0.02 0.04 -0.04 7.38 7.41 1j2oA18 PHE 105 HZ 0.01 0.05 0.03 -0.04 7.32 7.36 1j2oA18 ASP 106 H 0.26 -0.09 0.09 -0.55 8.40 8.11 1j2oA18 ASP 106 HA 0.08 0.43 0.94 -0.75 4.63 5.33 1j2oA18 ASP 106 HB2 0.09 0.12 -0.29 -0.04 2.71 2.59 1j2oA18 ASP 106 HB3 0.04 -0.28 0.16 -0.04 2.70 2.59 1j2oA18 ALA 107 H 0.03 -0.13 0.14 -0.55 8.40 7.90 1j2oA18 ALA 107 HA 0.04 0.22 0.48 -0.75 4.34 4.33 1j2oA18 ALA 107 HB3 0.01 0.07 -0.08 -0.04 1.41 1.37 1j2oA18 ALA 108 H -0.03 -0.18 0.11 -0.55 8.40 7.75 1j2oA18 ALA 108 HA -0.23 0.02 0.43 -0.75 4.34 3.80 1j2oA18 ALA 108 HB3 -0.05 0.10 0.10 -0.04 1.41 1.52 1j2oA18 ASN 109 H -0.03 0.65 0.26 -0.55 8.53 8.85 1j2oA18 ASN 109 HA -0.04 0.18 0.66 -0.75 4.76 4.80 1j2oA18 ASN 109 HB2 -0.03 -0.04 0.11 -0.04 2.88 2.88 1j2oA18 ASN 109 HB3 -0.02 0.03 0.20 -0.04 2.79 2.96 1j2oA18 ASN 109 HD21 -0.02 -0.02 0.06 -0.04 7.03 7.01 1j2oA18 ASN 109 HD22 -0.01 0.01 0.04 -0.04 7.74 7.73 1j2oA18 GLY 110 H -0.04 0.04 -0.98 -0.55 8.43 6.91 1j2oA18 GLY 110 HA2 -0.00 0.27 0.49 -0.51 4.01 4.26 1j2oA18 GLY 110 HA3 0.00 -0.26 0.23 -0.51 4.01 3.47 1j2oA18 ILE 111 H 0.01 -0.11 0.15 -0.55 8.25 7.75 1j2oA18 ILE 111 HA -0.00 0.32 0.88 -0.75 4.18 4.63 1j2oA18 ILE 111 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 1j2oA18 ILE 111 HG12 0.00 0.07 -0.07 -0.04 1.49 1.45 1j2oA18 ILE 111 HG13 0.00 -0.01 -0.65 -0.04 1.21 0.52 1j2oA18 ILE 111 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 1j2oA18 ILE 111 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 1j2oA18 ASP 112 H 0.02 -0.13 0.16 -0.55 8.40 7.91 1j2oA18 ASP 112 HA 0.03 0.30 0.80 -0.75 4.63 5.00 1j2oA18 ASP 112 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1j2oA18 ASP 112 HB3 0.06 0.08 -0.08 -0.04 2.70 2.73 1j2oA18 ASP 113 H 0.02 -0.02 -0.34 -0.55 8.40 7.51 1j2oA18 ASP 113 HA 0.09 0.03 0.52 -0.75 4.63 4.52 1j2oA18 ASP 113 HB2 -0.02 -0.23 0.02 -0.04 2.71 2.45 1j2oA18 ASP 113 HB3 -0.07 0.32 -0.09 -0.04 2.70 2.81 1j2oA18 GLU 114 H -0.02 0.01 0.09 -0.55 8.60 8.13 1j2oA18 GLU 114 HA 0.01 0.33 0.76 -0.75 4.29 4.64 1j2oA18 GLU 114 HB2 0.10 -0.04 -0.06 -0.04 2.09 2.05 1j2oA18 GLU 114 HB3 0.10 0.01 0.09 -0.04 1.99 2.15 1j2oA18 GLU 114 HG2 0.02 0.06 0.05 -0.04 2.34 2.44 1j2oA18 GLU 114 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.34