============================================================================= 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 -12.383 2.281 2.261 -99.200 -91.000 PHE 18 1.000 -10.143 -1.985 -3.965 -99.200 -91.000 TYR 25 0.840 -8.228 -3.769 -9.669 -99.200 -91.000 TRP 26 1.040 -1.577 -2.908 -4.701 -99.200 -91.000 TRP6 26 1.020 0.202 -4.441 -4.882 -99.200 -91.000 HIS 27 0.900 -6.832 -8.523 0.004 -99.200 -91.000 TYR 48 0.840 8.952 4.867 -0.005 -99.200 -91.000 TYR 49 0.840 5.851 -0.620 -8.251 -99.200 -91.000 TYR 60 0.840 15.975 1.753 -3.358 -99.200 -91.000 HIS 69 0.900 24.416 1.148 8.920 -99.200 -91.000 PHE 89 1.000 15.322 8.266 2.633 -99.200 -91.000 PHE 105 1.000 -18.931 0.533 1.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j2oA9 GLY 1 HA2 -0.01 -0.07 0.17 -0.51 4.01 3.58 1j2oA9 GLY 1 HA3 -0.02 -0.00 0.14 -0.51 4.01 3.62 1j2oA9 SER 2 H -0.02 0.10 0.10 -0.55 8.46 8.10 1j2oA9 SER 2 HA -0.03 0.20 0.89 -0.75 4.49 4.79 1j2oA9 SER 2 HB2 -0.02 0.03 -0.15 -0.04 3.95 3.76 1j2oA9 SER 2 HB3 -0.02 -0.01 0.00 -0.04 3.93 3.86 1j2oA9 LEU 3 H -0.05 0.09 0.04 -0.55 8.37 7.90 1j2oA9 LEU 3 HA -0.09 0.16 0.55 -0.75 4.35 4.21 1j2oA9 LEU 3 HB2 -0.11 0.02 0.23 -0.04 1.64 1.74 1j2oA9 LEU 3 HB3 -0.17 0.02 0.20 -0.04 1.64 1.64 1j2oA9 LEU 3 HG -0.07 0.03 -0.06 -0.04 1.64 1.50 1j2oA9 LEU 3 HD13 -0.05 0.00 0.03 -0.04 0.93 0.88 1j2oA9 LEU 3 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 1j2oA9 LEU 4 H -0.20 0.24 0.19 -0.55 8.37 8.06 1j2oA9 LEU 4 HA -0.06 0.28 0.92 -0.75 4.35 4.74 1j2oA9 LEU 4 HB2 -0.45 -0.09 -0.06 -0.04 1.64 1.01 1j2oA9 LEU 4 HB3 -0.43 -0.03 0.05 -0.04 1.64 1.19 1j2oA9 LEU 4 HG -0.45 -0.04 -0.18 -0.04 1.64 0.93 1j2oA9 LEU 4 HD13 -1.16 0.00 -0.08 -0.04 0.93 -0.35 1j2oA9 LEU 4 HD23 -1.08 0.02 -0.07 -0.04 0.89 -0.28 1j2oA9 THR 5 H 0.22 0.28 0.14 -0.55 8.28 8.37 1j2oA9 THR 5 HA -0.08 -0.07 0.93 -0.75 4.39 4.42 1j2oA9 THR 5 HB -0.08 0.09 -0.06 -0.04 4.32 4.23 1j2oA9 THR 5 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 1j2oA9 CYS 6 H -0.13 -0.02 0.04 -0.55 8.50 7.84 1j2oA9 CYS 6 HA -0.22 0.57 0.48 -0.75 4.58 4.66 1j2oA9 CYS 6 HB2 -0.08 -0.09 -0.18 -0.04 2.97 2.58 1j2oA9 CYS 6 HB3 -0.34 0.04 -0.03 -0.04 2.97 2.60 1j2oA9 GLY 7 H -0.78 0.40 0.34 -0.55 8.43 7.84 1j2oA9 GLY 7 HA2 -0.27 0.21 0.54 -0.51 4.01 3.98 1j2oA9 GLY 7 HA3 -0.87 0.07 0.32 -0.51 4.01 3.02 1j2oA9 GLY 8 H 0.22 -0.18 -0.31 -0.55 8.43 7.62 1j2oA9 GLY 8 HA2 0.31 0.25 0.66 -0.51 4.01 4.72 1j2oA9 GLY 8 HA3 0.33 -0.04 0.22 -0.51 4.01 4.01 1j2oA9 CYS 9 H 0.17 -0.25 -0.03 -0.55 8.50 7.84 1j2oA9 CYS 9 HA 0.09 0.37 0.92 -0.75 4.58 5.20 1j2oA9 CYS 9 HB2 0.09 0.12 0.04 -0.04 2.97 3.18 1j2oA9 CYS 9 HB3 0.13 0.05 -0.08 -0.04 2.97 3.02 1j2oA9 GLN 10 H 0.07 -0.20 0.06 -0.55 8.47 7.86 1j2oA9 GLN 10 HA -0.02 0.01 0.37 -0.75 4.36 3.97 1j2oA9 GLN 10 HB2 0.00 0.03 -0.51 -0.04 2.15 1.63 1j2oA9 GLN 10 HB3 0.00 0.07 0.21 -0.04 2.02 2.26 1j2oA9 GLN 10 HG2 -0.03 0.00 0.03 -0.04 2.40 2.36 1j2oA9 GLN 10 HG3 -0.06 -0.06 0.01 -0.04 2.39 2.24 1j2oA9 GLN 10 HE21 -0.11 0.34 0.14 -0.04 6.97 7.30 1j2oA9 GLN 10 HE22 -0.09 0.02 -0.02 -0.04 7.69 7.55 1j2oA9 GLN 11 H 0.10 -0.07 -0.29 -0.55 8.47 7.67 1j2oA9 GLN 11 HA 0.04 0.22 0.51 -0.75 4.36 4.37 1j2oA9 GLN 11 HB2 0.06 0.06 0.13 -0.04 2.15 2.35 1j2oA9 GLN 11 HB3 0.07 0.01 -0.02 -0.04 2.02 2.04 1j2oA9 GLN 11 HG2 0.17 -0.12 -0.05 -0.04 2.40 2.36 1j2oA9 GLN 11 HG3 0.25 0.11 -0.35 -0.04 2.39 2.36 1j2oA9 GLN 11 HE21 -0.07 -0.08 -0.02 -0.04 6.97 6.76 1j2oA9 GLN 11 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1j2oA9 ASN 12 H 0.02 -0.20 -0.61 -0.55 8.53 7.19 1j2oA9 ASN 12 HA -0.05 0.04 0.49 -0.75 4.76 4.49 1j2oA9 ASN 12 HB2 -0.02 0.00 -0.08 -0.04 2.88 2.75 1j2oA9 ASN 12 HB3 0.01 0.33 0.05 -0.04 2.79 3.14 1j2oA9 ASN 12 HD21 0.01 0.08 -0.07 -0.04 7.03 7.01 1j2oA9 ASN 12 HD22 -0.02 -0.01 -0.22 -0.04 7.74 7.45 1j2oA9 ILE 13 H -0.13 0.74 0.12 -0.55 8.25 8.43 1j2oA9 ILE 13 HA 0.12 0.04 0.77 -0.75 4.18 4.36 1j2oA9 ILE 13 HB -0.38 0.03 0.06 -0.04 1.89 1.57 1j2oA9 ILE 13 HG12 -0.81 -0.03 -0.23 -0.04 1.49 0.38 1j2oA9 ILE 13 HG13 -0.34 -0.20 -0.28 -0.04 1.21 0.36 1j2oA9 ILE 13 HG23 -0.11 -0.04 -0.06 -0.04 0.93 0.68 1j2oA9 ILE 13 HD13 -0.19 -0.00 -0.37 -0.04 0.88 0.28 1j2oA9 GLY 14 H 0.12 0.19 0.17 -0.55 8.43 8.35 1j2oA9 GLY 14 HA2 -0.02 0.23 0.87 -0.51 4.01 4.57 1j2oA9 GLY 14 HA3 0.02 0.06 0.30 -0.51 4.01 3.89 1j2oA9 ASP 15 H 0.10 -0.09 -0.03 -0.55 8.40 7.83 1j2oA9 ASP 15 HA 0.08 0.15 0.46 -0.75 4.63 4.56 1j2oA9 ASP 15 HB2 0.17 0.08 0.06 -0.04 2.71 2.98 1j2oA9 ASP 15 HB3 0.13 -0.12 0.23 -0.04 2.70 2.90 1j2oA9 ARG 16 H 0.12 0.11 0.19 -0.55 8.46 8.33 1j2oA9 ARG 16 HA 0.27 0.13 0.73 -0.75 4.34 4.71 1j2oA9 ARG 16 HB2 0.44 -0.06 0.10 -0.04 1.90 2.34 1j2oA9 ARG 16 HB3 0.16 0.07 0.10 -0.04 1.80 2.08 1j2oA9 ARG 16 HG2 -0.01 0.02 0.09 -0.04 1.67 1.73 1j2oA9 ARG 16 HG3 0.02 0.06 -0.10 -0.04 1.67 1.61 1j2oA9 ARG 16 HD2 -1.04 -0.06 -0.04 -0.04 3.22 2.04 1j2oA9 ARG 16 HD3 -0.23 0.03 0.01 -0.04 3.22 2.98 1j2oA9 TYR 17 H 0.24 0.02 0.09 -0.55 8.29 8.10 1j2oA9 TYR 17 HA 0.23 0.40 1.04 -0.75 4.56 5.47 1j2oA9 TYR 17 HB2 -0.03 -0.09 -0.02 -0.04 3.06 2.89 1j2oA9 TYR 17 HB3 0.05 -0.03 -0.01 -0.04 2.98 2.95 1j2oA9 TYR 17 HD2 0.04 -0.03 -0.05 -0.04 7.15 7.07 1j2oA9 TYR 17 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.71 1j2oA9 PHE 18 H -0.11 0.67 0.25 -0.55 8.34 8.60 1j2oA9 PHE 18 HA 0.06 -0.02 0.62 -0.75 4.62 4.52 1j2oA9 PHE 18 HB2 0.03 0.09 0.21 -0.04 3.15 3.45 1j2oA9 PHE 18 HB3 0.04 -0.00 -0.32 -0.04 3.06 2.74 1j2oA9 PHE 18 HD2 -0.02 0.11 -0.18 -0.04 7.28 7.15 1j2oA9 PHE 18 HE2 -0.07 0.03 -0.34 -0.04 7.38 6.96 1j2oA9 PHE 18 HZ -0.23 0.06 -0.16 -0.04 7.32 6.96 1j2oA9 LEU 19 H 0.17 0.14 -0.08 -0.55 8.37 8.06 1j2oA9 LEU 19 HA -0.30 0.40 0.96 -0.75 4.35 4.66 1j2oA9 LEU 19 HB2 0.07 -0.05 -0.21 -0.04 1.64 1.41 1j2oA9 LEU 19 HB3 -0.02 -0.01 -0.17 -0.04 1.64 1.40 1j2oA9 LEU 19 HG -0.08 -0.03 -0.32 -0.04 1.64 1.17 1j2oA9 LEU 19 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 1j2oA9 LEU 19 HD23 -0.10 0.03 -0.35 -0.04 0.89 0.44 1j2oA9 LYS 20 H -0.16 0.73 0.32 -0.55 8.42 8.76 1j2oA9 LYS 20 HA 0.46 0.03 0.62 -0.75 4.32 4.68 1j2oA9 LYS 20 HB2 0.36 -0.12 0.22 -0.04 1.87 2.30 1j2oA9 LYS 20 HB3 -0.18 -0.01 -0.27 -0.04 1.79 1.29 1j2oA9 LYS 20 HG2 0.14 0.05 -0.45 -0.04 1.46 1.16 1j2oA9 LYS 20 HG3 0.49 -0.00 -0.21 -0.04 1.46 1.70 1j2oA9 LYS 20 HD2 -0.13 0.01 -0.07 -0.04 1.69 1.45 1j2oA9 LYS 20 HD3 0.05 0.04 -0.19 -0.04 1.68 1.55 1j2oA9 LYS 20 HE2 0.22 -0.06 -0.14 -0.04 2.99 2.97 1j2oA9 LYS 20 HE3 -0.05 0.01 -0.11 -0.04 2.99 2.80 1j2oA9 ALA 21 H 0.24 0.21 0.20 -0.55 8.40 8.51 1j2oA9 ALA 21 HA 0.04 0.11 0.31 -0.75 4.34 4.05 1j2oA9 ALA 21 HB3 -0.00 0.10 -0.04 -0.04 1.41 1.43 1j2oA9 ILE 22 H 0.21 0.05 0.14 -0.55 8.25 8.11 1j2oA9 ILE 22 HA -0.05 0.14 0.42 -0.75 4.18 3.93 1j2oA9 ILE 22 HB 0.58 -0.15 0.12 -0.04 1.89 2.40 1j2oA9 ILE 22 HG12 -0.20 0.08 -0.05 -0.04 1.49 1.28 1j2oA9 ILE 22 HG13 -0.15 -0.04 0.01 -0.04 1.21 0.99 1j2oA9 ILE 22 HG23 -0.65 0.03 -0.18 -0.04 0.93 0.08 1j2oA9 ILE 22 HD13 -0.54 -0.01 -0.12 -0.04 0.88 0.17 1j2oA9 ASP 23 H 0.07 -0.27 0.03 -0.55 8.40 7.68 1j2oA9 ASP 23 HA -0.04 0.16 0.37 -0.75 4.63 4.36 1j2oA9 ASP 23 HB2 -0.03 0.12 -0.37 -0.04 2.71 2.39 1j2oA9 ASP 23 HB3 -0.07 -0.05 -0.13 -0.04 2.70 2.41 1j2oA9 GLN 24 H -0.14 -0.23 0.20 -0.55 8.47 7.76 1j2oA9 GLN 24 HA -0.54 0.25 0.74 -0.75 4.36 4.06 1j2oA9 GLN 24 HB2 -0.62 0.00 0.20 -0.04 2.15 1.70 1j2oA9 GLN 24 HB3 -0.41 0.14 -0.12 -0.04 2.02 1.59 1j2oA9 GLN 24 HG2 -1.19 -0.15 -0.12 -0.04 2.40 0.90 1j2oA9 GLN 24 HG3 -0.98 0.03 -0.01 -0.04 2.39 1.39 1j2oA9 GLN 24 HE21 -0.04 -0.15 -0.08 -0.04 6.97 6.66 1j2oA9 GLN 24 HE22 -0.02 0.12 -0.13 -0.04 7.69 7.63 1j2oA9 TYR 25 H -0.79 0.24 0.24 -0.55 8.29 7.42 1j2oA9 TYR 25 HA 0.01 0.08 0.78 -0.75 4.56 4.68 1j2oA9 TYR 25 HB2 -0.12 0.01 -0.04 -0.04 3.06 2.87 1j2oA9 TYR 25 HB3 0.34 0.05 0.07 -0.04 2.98 3.39 1j2oA9 TYR 25 HD2 -0.01 -0.20 0.01 -0.04 7.15 6.90 1j2oA9 TYR 25 HE2 -0.03 0.08 0.00 -0.04 6.85 6.86 1j2oA9 TRP 26 H 0.41 0.63 0.41 -0.55 7.97 8.88 1j2oA9 TRP 26 HA 0.03 -0.13 1.00 -0.75 4.62 4.76 1j2oA9 TRP 26 HB2 0.03 0.22 -0.02 -0.04 3.23 3.42 1j2oA9 TRP 26 HB3 0.04 -0.21 0.22 -0.04 3.23 3.25 1j2oA9 TRP 26 HD1 -0.03 -0.05 -0.05 -0.04 7.22 7.05 1j2oA9 TRP 26 HE1 -0.13 -0.19 0.06 -0.04 10.20 9.90 1j2oA9 TRP 26 HE3 0.02 -0.16 0.02 -0.04 7.59 7.43 1j2oA9 TRP 26 HZ2 -0.21 0.04 -0.09 -0.04 7.44 7.14 1j2oA9 TRP 26 HZ3 0.01 0.16 -0.41 -0.04 7.13 6.85 1j2oA9 TRP 26 HH2 -0.03 0.09 -0.11 -0.04 7.19 7.10 1j2oA9 HIS 27 H 0.47 0.15 0.25 -0.55 8.41 8.74 1j2oA9 HIS 27 HA 0.23 0.27 1.01 -0.75 4.63 5.39 1j2oA9 HIS 27 HB2 0.17 -0.05 0.13 -0.04 3.26 3.47 1j2oA9 HIS 27 HB3 0.12 -0.07 0.08 -0.04 3.20 3.29 1j2oA9 HIS 27 HD2 0.11 0.03 0.14 -0.04 6.97 7.21 1j2oA9 HIS 27 HE1 0.04 0.12 -0.19 -0.04 7.75 7.68 1j2oA9 GLU 28 H 0.28 0.24 0.22 -0.55 8.60 8.80 1j2oA9 GLU 28 HA 0.09 0.14 0.38 -0.75 4.29 4.15 1j2oA9 GLU 28 HB2 0.14 -0.02 0.16 -0.04 2.09 2.33 1j2oA9 GLU 28 HB3 0.08 0.09 -0.08 -0.04 1.99 2.04 1j2oA9 GLU 28 HG2 0.09 0.09 -0.05 -0.04 2.34 2.43 1j2oA9 GLU 28 HG3 0.13 -0.08 -0.17 -0.04 2.34 2.17 1j2oA9 ASP 29 H 0.10 0.01 -0.12 -0.55 8.40 7.84 1j2oA9 ASP 29 HA 0.02 0.29 0.83 -0.75 4.63 5.01 1j2oA9 ASP 29 HB2 0.02 -0.03 -0.05 -0.04 2.71 2.61 1j2oA9 ASP 29 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 1j2oA9 CYS 30 H 0.15 -0.02 -0.35 -0.55 8.50 7.73 1j2oA9 CYS 30 HA 0.09 0.28 0.56 -0.75 4.58 4.75 1j2oA9 CYS 30 HB2 0.34 -0.18 0.12 -0.04 2.97 3.21 1j2oA9 CYS 30 HB3 0.28 -0.03 -0.08 -0.04 2.97 3.10 1j2oA9 LEU 31 H 0.06 0.12 -0.13 -0.55 8.37 7.88 1j2oA9 LEU 31 HA -0.20 0.02 0.40 -0.75 4.35 3.81 1j2oA9 LEU 31 HB2 -0.15 0.05 0.12 -0.04 1.64 1.61 1j2oA9 LEU 31 HB3 -0.26 0.19 0.13 -0.04 1.64 1.66 1j2oA9 LEU 31 HG -1.05 -0.13 0.02 -0.04 1.64 0.44 1j2oA9 LEU 31 HD13 -0.72 0.01 -0.04 -0.04 0.93 0.15 1j2oA9 LEU 31 HD23 -0.89 0.01 -0.06 -0.04 0.89 -0.09 1j2oA9 SER 32 H -0.05 0.39 0.34 -0.55 8.46 8.60 1j2oA9 SER 32 HA -0.05 -0.11 0.42 -0.75 4.49 4.00 1j2oA9 SER 32 HB2 0.01 0.19 -0.16 -0.04 3.95 3.95 1j2oA9 SER 32 HB3 -0.01 -0.19 -0.51 -0.04 3.93 3.18 1j2oA9 CYS 33 H -0.00 -0.13 0.08 -0.55 8.50 7.90 1j2oA9 CYS 33 HA 0.03 0.32 0.17 -0.75 4.58 4.34 1j2oA9 CYS 33 HB2 0.03 -0.08 0.06 -0.04 2.97 2.94 1j2oA9 CYS 33 HB3 0.04 -0.15 0.30 -0.04 2.97 3.13 1j2oA9 ASP 34 H 0.05 0.20 0.31 -0.55 8.40 8.41 1j2oA9 ASP 34 HA 0.04 0.23 0.52 -0.75 4.63 4.66 1j2oA9 ASP 34 HB2 0.06 0.05 0.16 -0.04 2.71 2.93 1j2oA9 ASP 34 HB3 0.04 -0.11 0.09 -0.04 2.70 2.68 1j2oA9 LEU 35 H 0.04 -0.09 0.04 -0.55 8.37 7.81 1j2oA9 LEU 35 HA 0.02 0.21 0.46 -0.75 4.35 4.29 1j2oA9 LEU 35 HB2 0.03 0.03 0.11 -0.04 1.64 1.76 1j2oA9 LEU 35 HB3 0.02 -0.28 0.15 -0.04 1.64 1.50 1j2oA9 LEU 35 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 1j2oA9 LEU 35 HD13 0.01 0.04 0.02 -0.04 0.93 0.96 1j2oA9 LEU 35 HD23 0.01 -0.01 0.00 -0.04 0.89 0.86 1j2oA9 CYS 36 H 0.02 -0.19 -0.05 -0.55 8.50 7.74 1j2oA9 CYS 36 HA 0.01 0.27 0.60 -0.75 4.58 4.71 1j2oA9 CYS 36 HB2 0.01 -0.19 0.08 -0.04 2.97 2.83 1j2oA9 CYS 36 HB3 0.00 0.13 0.02 -0.04 2.97 3.08 1j2oA9 GLY 37 H 0.01 -0.27 -0.02 -0.55 8.43 7.61 1j2oA9 GLY 37 HA2 0.01 -0.25 0.24 -0.51 4.01 3.50 1j2oA9 GLY 37 HA3 0.01 0.35 0.36 -0.51 4.01 4.23 1j2oA9 CYS 38 H 0.00 -0.21 0.00 -0.55 8.50 7.74 1j2oA9 CYS 38 HA -0.00 0.27 0.60 -0.75 4.58 4.69 1j2oA9 CYS 38 HB2 -0.01 -0.11 0.21 -0.04 2.97 3.01 1j2oA9 CYS 38 HB3 -0.01 0.11 0.07 -0.04 2.97 3.09 1j2oA9 ARG 39 H -0.02 -0.01 0.04 -0.55 8.46 7.92 1j2oA9 ARG 39 HA -0.03 0.20 0.36 -0.75 4.34 4.12 1j2oA9 ARG 39 HB2 -0.01 0.01 -0.45 -0.04 1.90 1.40 1j2oA9 ARG 39 HB3 -0.02 -0.09 -0.02 -0.04 1.80 1.63 1j2oA9 ARG 39 HG2 -0.01 0.22 0.12 -0.04 1.67 1.97 1j2oA9 ARG 39 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.59 1j2oA9 ARG 39 HD2 -0.02 -0.01 -0.17 -0.04 3.22 2.98 1j2oA9 ARG 39 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.20 1j2oA9 LEU 40 H -0.07 0.95 0.12 -0.55 8.37 8.82 1j2oA9 LEU 40 HA -0.09 0.14 0.97 -0.75 4.35 4.61 1j2oA9 LEU 40 HB2 -0.18 0.01 0.15 -0.04 1.64 1.58 1j2oA9 LEU 40 HB3 -0.15 0.06 0.15 -0.04 1.64 1.66 1j2oA9 LEU 40 HG -0.06 -0.17 -0.19 -0.04 1.64 1.18 1j2oA9 LEU 40 HD13 -0.11 -0.02 -0.32 -0.04 0.93 0.44 1j2oA9 LEU 40 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1j2oA9 GLY 41 H -0.06 0.22 -0.20 -0.55 8.43 7.85 1j2oA9 GLY 41 HA2 -0.08 0.20 0.88 -0.51 4.01 4.50 1j2oA9 GLY 41 HA3 -0.04 0.17 0.38 -0.51 4.01 4.01 1j2oA9 GLU 42 H -0.09 0.03 -0.24 -0.55 8.60 7.75 1j2oA9 GLU 42 HA -0.04 0.27 0.71 -0.75 4.29 4.48 1j2oA9 GLU 42 HB2 -0.05 -0.18 0.15 -0.04 2.09 1.97 1j2oA9 GLU 42 HB3 -0.05 0.10 0.02 -0.04 1.99 2.02 1j2oA9 GLU 42 HG2 -0.11 0.09 -0.18 -0.04 2.34 2.10 1j2oA9 GLU 42 HG3 -0.09 -0.19 -0.07 -0.04 2.34 1.95 1j2oA9 VAL 43 H -0.04 0.08 0.11 -0.55 8.24 7.83 1j2oA9 VAL 43 HA -0.06 0.46 0.96 -0.75 4.13 4.73 1j2oA9 VAL 43 HB -0.03 0.04 0.22 -0.04 2.12 2.31 1j2oA9 VAL 43 HG13 -0.03 0.03 -0.03 -0.04 0.97 0.90 1j2oA9 VAL 43 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.88 1j2oA9 GLY 44 H -0.07 -0.13 -0.05 -0.55 8.43 7.64 1j2oA9 GLY 44 HA2 -0.07 0.05 0.30 -0.51 4.01 3.78 1j2oA9 GLY 44 HA3 -0.04 0.22 0.64 -0.51 4.01 4.33 1j2oA9 ARG 45 H -0.12 0.10 -0.07 -0.55 8.46 7.82 1j2oA9 ARG 45 HA -0.05 0.20 0.56 -0.75 4.34 4.30 1j2oA9 ARG 45 HB2 -0.04 0.18 -0.14 -0.04 1.90 1.85 1j2oA9 ARG 45 HB3 -0.07 -0.18 0.08 -0.04 1.80 1.59 1j2oA9 ARG 45 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 1j2oA9 ARG 45 HG3 -0.03 0.05 -0.07 -0.04 1.67 1.58 1j2oA9 ARG 45 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 1j2oA9 ARG 45 HD3 -0.01 -0.11 0.00 -0.04 3.22 3.07 1j2oA9 ARG 46 H -0.12 0.13 0.07 -0.55 8.46 7.99 1j2oA9 ARG 46 HA -0.36 0.23 0.85 -0.75 4.34 4.31 1j2oA9 ARG 46 HB2 -0.07 -0.02 0.30 -0.04 1.90 2.07 1j2oA9 ARG 46 HB3 0.09 -0.01 0.12 -0.04 1.80 1.96 1j2oA9 ARG 46 HG2 -0.01 0.07 -0.00 -0.04 1.67 1.69 1j2oA9 ARG 46 HG3 -0.06 -0.14 0.09 -0.04 1.67 1.52 1j2oA9 ARG 46 HD2 -0.02 0.03 0.08 -0.04 3.22 3.27 1j2oA9 ARG 46 HD3 -0.03 0.06 0.04 -0.04 3.22 3.24 1j2oA9 LEU 47 H -0.59 0.49 -0.14 -0.55 8.37 7.58 1j2oA9 LEU 47 HA -0.39 0.09 0.99 -0.75 4.35 4.28 1j2oA9 LEU 47 HB2 -0.24 -0.23 -0.19 -0.04 1.64 0.94 1j2oA9 LEU 47 HB3 -0.23 0.46 0.00 -0.04 1.64 1.83 1j2oA9 LEU 47 HG -0.22 -0.04 -0.32 -0.04 1.64 1.02 1j2oA9 LEU 47 HD13 -0.18 0.05 -0.43 -0.04 0.93 0.33 1j2oA9 LEU 47 HD23 -0.26 -0.03 0.00 -0.04 0.89 0.56 1j2oA9 TYR 48 H -0.18 0.20 0.18 -0.55 8.29 7.94 1j2oA9 TYR 48 HA 0.02 0.21 0.80 -0.75 4.56 4.83 1j2oA9 TYR 48 HB2 -0.05 -0.02 -0.10 -0.04 3.06 2.85 1j2oA9 TYR 48 HB3 -0.07 0.08 0.07 -0.04 2.98 3.02 1j2oA9 TYR 48 HD2 -0.03 0.04 0.01 -0.04 7.15 7.14 1j2oA9 TYR 48 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.64 1j2oA9 TYR 49 H 0.15 0.29 0.14 -0.55 8.29 8.32 1j2oA9 TYR 49 HA 0.01 -0.08 0.64 -0.75 4.56 4.38 1j2oA9 TYR 49 HB2 -0.01 -0.09 0.11 -0.04 3.06 3.03 1j2oA9 TYR 49 HB3 -0.05 -0.04 -0.39 -0.04 2.98 2.46 1j2oA9 TYR 49 HD2 0.06 -0.10 -0.21 -0.04 7.15 6.85 1j2oA9 TYR 49 HE2 0.07 0.02 -0.15 -0.04 6.85 6.75 1j2oA9 LYS 50 H 0.00 0.33 0.28 -0.55 8.42 8.48 1j2oA9 LYS 50 HA -0.23 0.15 0.62 -0.75 4.32 4.10 1j2oA9 LYS 50 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 1j2oA9 LYS 50 HB3 -0.03 -0.09 0.06 -0.04 1.79 1.68 1j2oA9 LYS 50 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 1j2oA9 LYS 50 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1j2oA9 LYS 50 HD2 -0.04 -0.17 0.15 -0.04 1.69 1.59 1j2oA9 LYS 50 HD3 -0.12 0.10 0.09 -0.04 1.68 1.71 1j2oA9 LYS 50 HE2 0.23 -0.01 -0.01 -0.04 2.99 3.16 1j2oA9 LYS 50 HE3 0.11 0.02 0.02 -0.04 2.99 3.10 1j2oA9 LEU 51 H -0.14 0.13 0.15 -0.55 8.37 7.97 1j2oA9 LEU 51 HA -0.17 0.11 0.34 -0.75 4.35 3.87 1j2oA9 LEU 51 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 1j2oA9 LEU 51 HB3 -0.05 0.02 0.16 -0.04 1.64 1.72 1j2oA9 LEU 51 HG -0.00 0.01 -0.08 -0.04 1.64 1.53 1j2oA9 LEU 51 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1j2oA9 LEU 51 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.85 1j2oA9 GLY 52 H -0.00 -0.05 -0.30 -0.55 8.43 7.53 1j2oA9 GLY 52 HA2 0.15 0.24 0.74 -0.51 4.01 4.63 1j2oA9 GLY 52 HA3 0.07 0.00 0.28 -0.51 4.01 3.85 1j2oA9 ARG 53 H 0.09 0.27 -0.12 -0.55 8.46 8.15 1j2oA9 ARG 53 HA 0.18 0.21 0.72 -0.75 4.34 4.70 1j2oA9 ARG 53 HB2 0.10 0.04 0.04 -0.04 1.90 2.04 1j2oA9 ARG 53 HB3 0.08 0.12 -0.22 -0.04 1.80 1.75 1j2oA9 ARG 53 HG2 0.05 0.01 -0.12 -0.04 1.67 1.56 1j2oA9 ARG 53 HG3 0.06 -0.14 -0.11 -0.04 1.67 1.44 1j2oA9 ARG 53 HD2 0.06 -0.10 -0.16 -0.04 3.22 2.98 1j2oA9 ARG 53 HD3 0.07 0.08 -0.12 -0.04 3.22 3.20 1j2oA9 LYS 54 H 0.18 0.24 0.15 -0.55 8.42 8.43 1j2oA9 LYS 54 HA 0.16 0.09 0.70 -0.75 4.32 4.52 1j2oA9 LYS 54 HB2 -0.00 0.14 -0.02 -0.04 1.87 1.94 1j2oA9 LYS 54 HB3 -0.15 0.00 0.03 -0.04 1.79 1.63 1j2oA9 LYS 54 HG2 0.21 -0.02 -0.03 -0.04 1.46 1.58 1j2oA9 LYS 54 HG3 0.23 -0.07 0.17 -0.04 1.46 1.74 1j2oA9 LYS 54 HD2 0.10 0.12 0.11 -0.04 1.69 1.99 1j2oA9 LYS 54 HD3 0.13 -0.13 0.02 -0.04 1.68 1.67 1j2oA9 LYS 54 HE2 0.30 -0.07 0.12 -0.04 2.99 3.30 1j2oA9 LYS 54 HE3 0.38 0.05 0.01 -0.04 2.99 3.39 1j2oA9 LEU 55 H 0.09 0.42 0.33 -0.55 8.37 8.66 1j2oA9 LEU 55 HA 0.05 -0.13 0.59 -0.75 4.35 4.11 1j2oA9 LEU 55 HB2 0.07 -0.11 0.15 -0.04 1.64 1.70 1j2oA9 LEU 55 HB3 0.07 0.09 -0.41 -0.04 1.64 1.35 1j2oA9 LEU 55 HG 0.11 0.21 -0.24 -0.04 1.64 1.68 1j2oA9 LEU 55 HD13 0.12 -0.00 -0.13 -0.04 0.93 0.88 1j2oA9 LEU 55 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.74 1j2oA9 CYS 56 H 0.07 -0.01 0.18 -0.55 8.50 8.18 1j2oA9 CYS 56 HA 0.22 0.35 0.75 -0.75 4.58 5.14 1j2oA9 CYS 56 HB2 0.12 0.00 0.22 -0.04 2.97 3.27 1j2oA9 CYS 56 HB3 0.07 0.10 0.14 -0.04 2.97 3.24 1j2oA9 ARG 57 H 0.01 0.23 0.15 -0.55 8.46 8.30 1j2oA9 ARG 57 HA -0.01 0.22 0.44 -0.75 4.34 4.22 1j2oA9 ARG 57 HB2 -1.64 0.06 0.04 -0.04 1.90 0.32 1j2oA9 ARG 57 HB3 -0.53 0.01 0.01 -0.04 1.80 1.26 1j2oA9 ARG 57 HG2 -0.07 -0.03 -0.03 -0.04 1.67 1.51 1j2oA9 ARG 57 HG3 0.20 0.00 0.07 -0.04 1.67 1.91 1j2oA9 ARG 57 HD2 -0.58 0.02 -0.05 -0.04 3.22 2.58 1j2oA9 ARG 57 HD3 -0.63 0.03 -0.04 -0.04 3.22 2.54 1j2oA9 ARG 58 H 0.01 -0.07 -0.28 -0.55 8.46 7.57 1j2oA9 ARG 58 HA 0.02 0.27 0.71 -0.75 4.34 4.58 1j2oA9 ARG 58 HB2 -0.01 0.04 0.03 -0.04 1.90 1.92 1j2oA9 ARG 58 HB3 -0.03 0.10 0.05 -0.04 1.80 1.89 1j2oA9 ARG 58 HG2 -0.01 -0.23 0.11 -0.04 1.67 1.50 1j2oA9 ARG 58 HG3 -0.02 0.10 0.05 -0.04 1.67 1.76 1j2oA9 ARG 58 HD2 -0.10 0.07 0.00 -0.04 3.22 3.16 1j2oA9 ARG 58 HD3 -0.15 0.01 -0.13 -0.04 3.22 2.91 1j2oA9 ASP 59 H 0.04 -0.04 -0.03 -0.55 8.40 7.82 1j2oA9 ASP 59 HA 0.01 0.27 0.41 -0.75 4.63 4.57 1j2oA9 ASP 59 HB2 0.02 0.16 0.12 -0.04 2.71 2.97 1j2oA9 ASP 59 HB3 0.03 -0.06 0.14 -0.04 2.70 2.76 1j2oA9 TYR 60 H 0.15 0.04 -0.59 -0.55 8.29 7.35 1j2oA9 TYR 60 HA -0.00 0.10 0.40 -0.75 4.56 4.30 1j2oA9 TYR 60 HB2 -0.01 -0.02 -0.04 -0.04 3.06 2.95 1j2oA9 TYR 60 HB3 -0.03 0.16 0.12 -0.04 2.98 3.19 1j2oA9 TYR 60 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 1j2oA9 TYR 60 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 1j2oA9 LEU 61 H 0.00 0.10 -0.58 -0.55 8.37 7.35 1j2oA9 LEU 61 HA -0.52 0.08 0.21 -0.75 4.35 3.37 1j2oA9 LEU 61 HB2 0.03 0.24 0.24 -0.04 1.64 2.12 1j2oA9 LEU 61 HB3 -0.02 0.34 0.14 -0.04 1.64 2.06 1j2oA9 LEU 61 HG -0.02 -0.14 0.09 -0.04 1.64 1.53 1j2oA9 LEU 61 HD13 -0.26 0.00 -0.06 -0.04 0.93 0.57 1j2oA9 LEU 61 HD23 0.25 -0.03 -0.09 -0.04 0.89 0.98 1j2oA9 ARG 62 H -0.06 0.08 -0.66 -0.55 8.46 7.26 1j2oA9 ARG 62 HA -0.03 0.12 0.15 -0.75 4.34 3.83 1j2oA9 ARG 62 HB2 -0.01 -0.15 0.11 -0.04 1.90 1.80 1j2oA9 ARG 62 HB3 -0.02 0.02 -0.12 -0.04 1.80 1.65 1j2oA9 ARG 62 HG2 -0.01 -0.07 -0.02 -0.04 1.67 1.52 1j2oA9 ARG 62 HG3 -0.02 0.23 -0.01 -0.04 1.67 1.82 1j2oA9 ARG 62 HD2 -0.02 0.29 -0.06 -0.04 3.22 3.38 1j2oA9 ARG 62 HD3 -0.02 -0.23 -0.16 -0.04 3.22 2.78 1j2oA9 LEU 63 H -0.09 0.11 -0.47 -0.55 8.37 7.37 1j2oA9 LEU 63 HA -0.04 0.34 0.86 -0.75 4.35 4.75 1j2oA9 LEU 63 HB2 -0.02 0.00 -0.08 -0.04 1.64 1.51 1j2oA9 LEU 63 HB3 -0.02 0.04 -0.01 -0.04 1.64 1.61 1j2oA9 LEU 63 HG -0.03 0.07 0.11 -0.04 1.64 1.75 1j2oA9 LEU 63 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1j2oA9 LEU 63 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1j2oA9 GLY 64 H -0.16 0.36 0.12 -0.55 8.43 8.20 1j2oA9 GLY 64 HA2 -0.09 0.18 0.60 -0.51 4.01 4.19 1j2oA9 GLY 64 HA3 -0.14 -0.08 0.35 -0.51 4.01 3.64 1j2oA9 GLY 65 H -0.18 0.10 -0.95 -0.55 8.43 6.86 1j2oA9 GLY 65 HA2 -0.20 0.16 0.90 -0.51 4.01 4.36 1j2oA9 GLY 65 HA3 -0.23 -0.12 0.33 -0.51 4.01 3.48 1j2oA9 SER 66 H -0.07 0.43 -0.06 -0.55 8.46 8.21 1j2oA9 SER 66 HA -0.04 0.19 0.62 -0.75 4.49 4.52 1j2oA9 SER 66 HB2 0.01 -0.44 0.16 -0.04 3.95 3.64 1j2oA9 SER 66 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 1j2oA9 GLY 67 H 0.00 -0.18 0.10 -0.55 8.43 7.81 1j2oA9 GLY 67 HA2 -0.02 0.35 0.97 -0.51 4.01 4.81 1j2oA9 GLY 67 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.75 1j2oA9 GLY 68 H 0.04 -0.29 0.24 -0.55 8.43 7.87 1j2oA9 GLY 68 HA2 0.01 0.35 0.78 -0.51 4.01 4.64 1j2oA9 GLY 68 HA3 0.03 -0.00 0.32 -0.51 4.01 3.84 1j2oA9 HIS 69 H 0.11 -0.31 0.16 -0.55 8.41 7.82 1j2oA9 HIS 69 HA -0.01 0.20 0.51 -0.75 4.63 4.58 1j2oA9 HIS 69 HB2 -0.01 0.00 0.16 -0.04 3.26 3.37 1j2oA9 HIS 69 HB3 -0.01 -0.10 0.16 -0.04 3.20 3.21 1j2oA9 HIS 69 HD2 -0.00 0.05 -0.01 -0.04 6.97 6.97 1j2oA9 HIS 69 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 1j2oA9 MET 70 H 0.02 0.07 0.09 -0.55 8.47 8.10 1j2oA9 MET 70 HA -0.06 0.23 0.62 -0.75 4.52 4.55 1j2oA9 MET 70 HB2 0.04 -0.03 0.11 -0.04 2.15 2.23 1j2oA9 MET 70 HB3 -0.00 -0.08 -0.03 -0.04 2.03 1.87 1j2oA9 MET 70 HG2 -0.23 0.07 -0.09 -0.04 2.63 2.34 1j2oA9 MET 70 HG3 -0.23 0.04 0.01 -0.04 2.56 2.33 1j2oA9 MET 70 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 1j2oA9 GLY 71 H 0.11 0.13 -0.07 -0.55 8.43 8.05 1j2oA9 GLY 71 HA2 0.04 0.04 0.26 -0.51 4.01 3.85 1j2oA9 GLY 71 HA3 0.05 0.28 0.81 -0.51 4.01 4.64 1j2oA9 SER 72 H 0.12 0.14 -0.43 -0.55 8.46 7.74 1j2oA9 SER 72 HA 0.62 0.09 0.53 -0.75 4.49 4.97 1j2oA9 SER 72 HB2 0.07 -0.04 0.00 -0.04 3.95 3.94 1j2oA9 SER 72 HB3 0.15 0.21 -0.06 -0.04 3.93 4.20 1j2oA9 GLY 73 H 0.12 0.08 0.32 -0.55 8.43 8.41 1j2oA9 GLY 73 HA2 0.07 0.12 0.58 -0.51 4.01 4.27 1j2oA9 GLY 73 HA3 0.03 0.07 0.07 -0.51 4.01 3.67 1j2oA9 GLY 74 H 0.06 0.20 0.02 -0.55 8.43 8.17 1j2oA9 GLY 74 HA2 0.04 0.04 0.38 -0.51 4.01 3.96 1j2oA9 GLY 74 HA3 0.05 0.17 0.79 -0.51 4.01 4.51 1j2oA9 ASP 75 H 0.09 0.48 -0.15 -0.55 8.40 8.27 1j2oA9 ASP 75 HA 0.04 0.14 0.65 -0.75 4.63 4.70 1j2oA9 ASP 75 HB2 0.04 0.02 -0.23 -0.04 2.71 2.50 1j2oA9 ASP 75 HB3 0.04 -0.02 -0.10 -0.04 2.70 2.58 1j2oA9 VAL 76 H 0.01 0.16 0.09 -0.55 8.24 7.95 1j2oA9 VAL 76 HA -0.07 0.09 0.61 -0.75 4.13 4.01 1j2oA9 VAL 76 HB -0.04 0.05 -0.12 -0.04 2.12 1.97 1j2oA9 VAL 76 HG13 -0.08 0.00 0.02 -0.04 0.97 0.87 1j2oA9 VAL 76 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 1j2oA9 MET 77 H -0.23 0.11 0.08 -0.55 8.47 7.88 1j2oA9 MET 77 HA -0.04 0.04 0.40 -0.75 4.52 4.16 1j2oA9 MET 77 HB2 -0.13 -0.04 0.18 -0.04 2.15 2.12 1j2oA9 MET 77 HB3 -0.05 0.10 -0.01 -0.04 2.03 2.02 1j2oA9 MET 77 HG2 -0.16 0.10 -0.05 -0.04 2.63 2.48 1j2oA9 MET 77 HG3 -0.65 -0.07 0.07 -0.04 2.56 1.87 1j2oA9 MET 77 HE3 0.14 0.03 -0.01 -0.04 2.10 2.22 1j2oA9 VAL 78 H -0.01 0.20 0.28 -0.55 8.24 8.16 1j2oA9 VAL 78 HA -0.02 0.22 0.88 -0.75 4.13 4.45 1j2oA9 VAL 78 HB -0.02 0.01 -0.15 -0.04 2.12 1.92 1j2oA9 VAL 78 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 1j2oA9 VAL 78 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1j2oA9 VAL 79 H -0.00 -0.03 0.07 -0.55 8.24 7.73 1j2oA9 VAL 79 HA -0.00 0.27 0.75 -0.75 4.13 4.40 1j2oA9 VAL 79 HB 0.01 0.06 0.13 -0.04 2.12 2.28 1j2oA9 VAL 79 HG13 0.00 0.02 -0.05 -0.04 0.97 0.91 1j2oA9 VAL 79 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 1j2oA9 GLY 80 H -0.00 0.04 -0.55 -0.55 8.43 7.37 1j2oA9 GLY 80 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.72 1j2oA9 GLY 80 HA3 0.00 0.20 0.47 -0.51 4.01 4.18 1j2oA9 GLU 81 H 0.02 0.54 -0.44 -0.55 8.60 8.17 1j2oA9 GLU 81 HA 0.06 0.17 0.90 -0.75 4.29 4.66 1j2oA9 GLU 81 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1j2oA9 GLU 81 HB3 0.04 -0.01 -0.01 -0.04 1.99 1.97 1j2oA9 GLU 81 HG2 0.02 0.08 0.16 -0.04 2.34 2.56 1j2oA9 GLU 81 HG3 0.02 0.01 0.08 -0.04 2.34 2.42 1j2oA9 PRO 82 HA 0.04 0.17 0.61 -0.51 4.44 4.75 1j2oA9 PRO 82 HB2 0.08 0.06 0.03 -0.04 2.28 2.40 1j2oA9 PRO 82 HB3 0.04 -0.07 -0.04 -0.04 2.02 1.90 1j2oA9 PRO 82 HG2 0.14 0.14 -0.26 -0.04 2.03 2.01 1j2oA9 PRO 82 HG3 0.01 -0.18 -0.18 -0.04 2.03 1.65 1j2oA9 PRO 82 HD2 0.12 0.14 -0.01 -0.04 3.68 3.89 1j2oA9 PRO 82 HD3 0.04 0.10 -0.41 -0.04 3.65 3.35 1j2oA9 THR 83 H 0.07 0.11 0.12 -0.55 8.28 8.03 1j2oA9 THR 83 HA 0.06 0.21 0.89 -0.75 4.39 4.79 1j2oA9 THR 83 HB 0.03 0.02 -0.07 -0.04 4.32 4.27 1j2oA9 THR 83 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1j2oA9 LEU 84 H 0.02 0.22 0.10 -0.55 8.37 8.16 1j2oA9 LEU 84 HA 0.05 0.22 1.07 -0.75 4.35 4.93 1j2oA9 LEU 84 HB2 -0.29 0.02 0.05 -0.04 1.64 1.38 1j2oA9 LEU 84 HB3 -0.62 0.06 0.17 -0.04 1.64 1.21 1j2oA9 LEU 84 HG -0.01 -0.02 0.16 -0.04 1.64 1.73 1j2oA9 LEU 84 HD13 -0.12 -0.03 0.11 -0.04 0.93 0.85 1j2oA9 LEU 84 HD23 0.28 0.00 -0.16 -0.04 0.89 0.96 1j2oA9 MET 85 H 0.01 0.78 0.15 -0.55 8.47 8.86 1j2oA9 MET 85 HA -0.03 0.22 0.72 -0.75 4.52 4.68 1j2oA9 MET 85 HB2 0.01 0.01 -0.15 -0.04 2.15 1.98 1j2oA9 MET 85 HB3 0.01 -0.13 -0.24 -0.04 2.03 1.62 1j2oA9 MET 85 HG2 -0.01 0.06 0.12 -0.04 2.63 2.75 1j2oA9 MET 85 HG3 -0.00 0.00 -0.02 -0.04 2.56 2.51 1j2oA9 MET 85 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1j2oA9 GLY 86 H -0.11 0.04 -0.36 -0.55 8.43 7.45 1j2oA9 GLY 86 HA2 -0.05 0.25 0.80 -0.51 4.01 4.50 1j2oA9 GLY 86 HA3 -0.03 -0.03 0.40 -0.51 4.01 3.84 1j2oA9 GLY 87 H -0.09 0.41 0.31 -0.55 8.43 8.51 1j2oA9 GLY 87 HA2 -0.14 0.12 0.47 -0.51 4.01 3.95 1j2oA9 GLY 87 HA3 -0.14 -0.00 0.27 -0.51 4.01 3.63 1j2oA9 GLU 88 H -0.19 0.22 0.13 -0.55 8.60 8.21 1j2oA9 GLU 88 HA -0.43 0.09 0.72 -0.75 4.29 3.91 1j2oA9 GLU 88 HB2 -0.10 -0.01 0.22 -0.04 2.09 2.15 1j2oA9 GLU 88 HB3 -0.10 0.03 0.12 -0.04 1.99 2.00 1j2oA9 GLU 88 HG2 -0.17 0.03 -0.09 -0.04 2.34 2.07 1j2oA9 GLU 88 HG3 -0.10 0.04 0.05 -0.04 2.34 2.29 1j2oA9 PHE 89 H -1.21 0.29 0.06 -0.55 8.34 6.92 1j2oA9 PHE 89 HA -0.06 0.08 0.44 -0.75 4.62 4.32 1j2oA9 PHE 89 HB2 -0.01 -0.02 -0.15 -0.04 3.15 2.92 1j2oA9 PHE 89 HB3 -0.19 -0.06 -0.01 -0.04 3.06 2.76 1j2oA9 PHE 89 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.16 1j2oA9 PHE 89 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.26 1j2oA9 PHE 89 HZ 0.00 -0.18 0.14 -0.04 7.32 7.24 1j2oA9 GLY 90 H 0.10 0.15 -0.01 -0.55 8.43 8.13 1j2oA9 GLY 90 HA2 0.12 0.20 0.93 -0.51 4.01 4.75 1j2oA9 GLY 90 HA3 0.09 0.11 0.31 -0.51 4.01 4.01 1j2oA9 ASP 91 H 0.19 0.26 -0.01 -0.55 8.40 8.29 1j2oA9 ASP 91 HA 0.44 0.02 0.51 -0.75 4.63 4.85 1j2oA9 ASP 91 HB2 0.04 0.43 0.15 -0.04 2.71 3.29 1j2oA9 ASP 91 HB3 0.18 -0.04 0.13 -0.04 2.70 2.92 1j2oA9 GLU 92 H 0.06 0.08 0.03 -0.55 8.60 8.23 1j2oA9 GLU 92 HA -0.00 0.16 0.40 -0.75 4.29 4.09 1j2oA9 GLU 92 HB2 0.03 -0.06 0.07 -0.04 2.09 2.08 1j2oA9 GLU 92 HB3 0.02 0.07 -0.11 -0.04 1.99 1.93 1j2oA9 GLU 92 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1j2oA9 GLU 92 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.25 1j2oA9 ASP 93 H 0.07 -0.14 -0.44 -0.55 8.40 7.33 1j2oA9 ASP 93 HA 0.03 0.11 0.37 -0.75 4.63 4.39 1j2oA9 ASP 93 HB2 0.04 -0.03 0.05 -0.04 2.71 2.74 1j2oA9 ASP 93 HB3 0.07 -0.15 0.04 -0.04 2.70 2.61 1j2oA9 GLU 94 H 0.10 0.20 -0.57 -0.55 8.60 7.79 1j2oA9 GLU 94 HA 0.07 0.04 0.54 -0.75 4.29 4.18 1j2oA9 GLU 94 HB2 0.25 0.31 0.36 -0.04 2.09 2.97 1j2oA9 GLU 94 HB3 0.13 -0.10 0.42 -0.04 1.99 2.39 1j2oA9 GLU 94 HG2 0.09 -0.02 0.06 -0.04 2.34 2.43 1j2oA9 GLU 94 HG3 0.32 -0.17 0.10 -0.04 2.34 2.55 1j2oA9 ARG 95 H 0.01 0.42 0.28 -0.55 8.46 8.62 1j2oA9 ARG 95 HA 0.02 0.23 0.84 -0.75 4.34 4.67 1j2oA9 ARG 95 HB2 0.12 -0.09 -0.18 -0.04 1.90 1.71 1j2oA9 ARG 95 HB3 -0.04 -0.06 -0.23 -0.04 1.80 1.42 1j2oA9 ARG 95 HG2 -0.04 -0.11 -0.02 -0.04 1.67 1.45 1j2oA9 ARG 95 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.63 1j2oA9 ARG 95 HD2 0.09 0.31 0.03 -0.04 3.22 3.60 1j2oA9 ARG 95 HD3 0.24 -0.05 -0.04 -0.04 3.22 3.33 1j2oA9 LEU 96 H -0.03 0.20 0.06 -0.55 8.37 8.05 1j2oA9 LEU 96 HA -0.10 0.11 0.80 -0.75 4.35 4.41 1j2oA9 LEU 96 HB2 -0.04 0.03 -0.13 -0.04 1.64 1.46 1j2oA9 LEU 96 HB3 -0.05 0.01 0.01 -0.04 1.64 1.58 1j2oA9 LEU 96 HG -0.02 -0.08 -0.13 -0.04 1.64 1.37 1j2oA9 LEU 96 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1j2oA9 LEU 96 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.76 1j2oA9 ILE 97 H -0.08 0.31 -0.10 -0.55 8.25 7.84 1j2oA9 ILE 97 HA -0.06 0.06 0.51 -0.75 4.18 3.94 1j2oA9 ILE 97 HB -0.11 0.10 -0.19 -0.04 1.89 1.66 1j2oA9 ILE 97 HG12 -0.17 0.03 -0.62 -0.04 1.49 0.69 1j2oA9 ILE 97 HG13 -0.12 -0.11 -0.31 -0.04 1.21 0.62 1j2oA9 ILE 97 HG23 -0.16 -0.00 -0.15 -0.04 0.93 0.58 1j2oA9 ILE 97 HD13 -0.17 0.04 -0.23 -0.04 0.88 0.49 1j2oA9 THR 98 H -0.07 0.46 0.13 -0.55 8.28 8.25 1j2oA9 THR 98 HA -0.09 0.19 1.04 -0.75 4.39 4.78 1j2oA9 THR 98 HB -0.06 0.09 0.18 -0.04 4.32 4.48 1j2oA9 THR 98 HG23 -0.13 -0.01 -0.19 -0.04 1.22 0.86 1j2oA9 ARG 99 H -0.13 0.18 0.14 -0.55 8.46 8.10 1j2oA9 ARG 99 HA -0.41 0.30 1.02 -0.75 4.34 4.49 1j2oA9 ARG 99 HB2 -0.07 -0.03 0.16 -0.04 1.90 1.92 1j2oA9 ARG 99 HB3 -0.40 -0.00 0.09 -0.04 1.80 1.45 1j2oA9 ARG 99 HG2 -0.17 -0.04 -0.10 -0.04 1.67 1.32 1j2oA9 ARG 99 HG3 -0.13 -0.04 -0.16 -0.04 1.67 1.29 1j2oA9 ARG 99 HD2 0.01 0.10 -0.12 -0.04 3.22 3.17 1j2oA9 ARG 99 HD3 0.09 -0.02 -0.04 -0.04 3.22 3.21 1j2oA9 LEU 100 H -0.78 0.40 0.26 -0.55 8.37 7.70 1j2oA9 LEU 100 HA -0.20 0.20 0.85 -0.75 4.35 4.45 1j2oA9 LEU 100 HB2 -0.48 0.02 -0.08 -0.04 1.64 1.05 1j2oA9 LEU 100 HB3 -0.31 -0.00 -0.19 -0.04 1.64 1.09 1j2oA9 LEU 100 HG 0.01 -0.14 0.14 -0.04 1.64 1.61 1j2oA9 LEU 100 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.76 1j2oA9 LEU 100 HD23 0.13 0.08 -0.02 -0.04 0.89 1.04 1j2oA9 GLU 101 H 0.10 0.19 0.13 -0.55 8.60 8.48 1j2oA9 GLU 101 HA 0.48 0.19 0.91 -0.75 4.29 5.12 1j2oA9 GLU 101 HB2 0.14 0.10 0.03 -0.04 2.09 2.32 1j2oA9 GLU 101 HB3 0.68 -0.06 0.06 -0.04 1.99 2.63 1j2oA9 GLU 101 HG2 0.50 0.01 -0.02 -0.04 2.34 2.79 1j2oA9 GLU 101 HG3 0.22 -0.14 0.04 -0.04 2.34 2.42 1j2oA9 ASN 102 H 0.37 0.57 0.17 -0.55 8.53 9.09 1j2oA9 ASN 102 HA -0.08 0.05 0.45 -0.75 4.76 4.42 1j2oA9 ASN 102 HB2 0.03 -0.05 -0.14 -0.04 2.88 2.67 1j2oA9 ASN 102 HB3 0.06 -0.18 0.18 -0.04 2.79 2.81 1j2oA9 ASN 102 HD21 -0.07 0.40 -0.27 -0.04 7.03 7.05 1j2oA9 ASN 102 HD22 -0.16 0.23 0.01 -0.04 7.74 7.78 1j2oA9 THR 103 H 0.04 0.03 -0.00 -0.55 8.28 7.80 1j2oA9 THR 103 HA -0.09 0.29 0.83 -0.75 4.39 4.67 1j2oA9 THR 103 HB -0.05 -0.15 0.10 -0.04 4.32 4.19 1j2oA9 THR 103 HG23 -0.06 0.04 0.01 -0.04 1.22 1.17 1j2oA9 GLN 104 H -0.13 0.21 -0.09 -0.55 8.47 7.91 1j2oA9 GLN 104 HA -0.54 0.08 0.71 -0.75 4.36 3.86 1j2oA9 GLN 104 HB2 -0.11 0.03 0.08 -0.04 2.15 2.11 1j2oA9 GLN 104 HB3 -0.15 0.04 -0.10 -0.04 2.02 1.77 1j2oA9 GLN 104 HG2 -0.16 0.20 -0.64 -0.04 2.40 1.76 1j2oA9 GLN 104 HG3 -0.09 0.00 -0.18 -0.04 2.39 2.08 1j2oA9 GLN 104 HE21 -0.08 0.04 -0.08 -0.04 6.97 6.81 1j2oA9 GLN 104 HE22 -0.06 -0.02 -0.03 -0.04 7.69 7.54 1j2oA9 PHE 105 H -1.41 0.13 -0.11 -0.55 8.34 6.40 1j2oA9 PHE 105 HA 0.01 0.11 0.41 -0.75 4.62 4.40 1j2oA9 PHE 105 HB2 0.01 -0.15 0.14 -0.04 3.15 3.11 1j2oA9 PHE 105 HB3 0.02 0.07 0.08 -0.04 3.06 3.18 1j2oA9 PHE 105 HD2 0.03 -0.14 0.06 -0.04 7.28 7.20 1j2oA9 PHE 105 HE2 0.10 0.18 0.09 -0.04 7.38 7.72 1j2oA9 PHE 105 HZ 0.18 0.06 0.01 -0.04 7.32 7.53 1j2oA9 ASP 106 H 0.35 -0.11 -0.01 -0.55 8.40 8.08 1j2oA9 ASP 106 HA 0.06 0.36 0.94 -0.75 4.63 5.24 1j2oA9 ASP 106 HB2 0.11 0.01 0.09 -0.04 2.71 2.87 1j2oA9 ASP 106 HB3 0.09 -0.23 0.28 -0.04 2.70 2.81 1j2oA9 ALA 107 H 0.12 -0.11 0.15 -0.55 8.40 8.02 1j2oA9 ALA 107 HA 0.01 0.33 0.78 -0.75 4.34 4.71 1j2oA9 ALA 107 HB3 0.04 0.01 -0.22 -0.04 1.41 1.21 1j2oA9 ALA 108 H 0.15 -0.12 0.04 -0.55 8.40 7.92 1j2oA9 ALA 108 HA 0.01 0.01 0.38 -0.75 4.34 3.99 1j2oA9 ALA 108 HB3 -0.35 0.06 -0.02 -0.04 1.41 1.06 1j2oA9 ASN 109 H -0.03 0.66 0.38 -0.55 8.53 8.99 1j2oA9 ASN 109 HA 0.02 0.17 0.67 -0.75 4.76 4.87 1j2oA9 ASN 109 HB2 -0.02 0.00 0.10 -0.04 2.88 2.92 1j2oA9 ASN 109 HB3 -0.01 0.01 0.03 -0.04 2.79 2.78 1j2oA9 ASN 109 HD21 -0.01 0.00 0.02 -0.04 7.03 7.01 1j2oA9 ASN 109 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1j2oA9 GLY 110 H 0.03 -0.08 -0.84 -0.55 8.43 6.99 1j2oA9 GLY 110 HA2 0.02 0.24 0.73 -0.51 4.01 4.49 1j2oA9 GLY 110 HA3 0.02 -0.02 0.14 -0.51 4.01 3.64 1j2oA9 ILE 111 H 0.02 0.14 0.10 -0.55 8.25 7.97 1j2oA9 ILE 111 HA 0.03 0.22 0.62 -0.75 4.18 4.29 1j2oA9 ILE 111 HB 0.01 0.01 0.01 -0.04 1.89 1.88 1j2oA9 ILE 111 HG12 0.01 0.07 -0.01 -0.04 1.49 1.52 1j2oA9 ILE 111 HG13 0.02 -0.11 0.09 -0.04 1.21 1.17 1j2oA9 ILE 111 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 1j2oA9 ILE 111 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1j2oA9 ASP 112 H 0.02 0.01 -0.11 -0.55 8.40 7.77 1j2oA9 ASP 112 HA 0.01 0.23 0.52 -0.75 4.63 4.64 1j2oA9 ASP 112 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 1j2oA9 ASP 112 HB3 0.02 -0.01 0.15 -0.04 2.70 2.81 1j2oA9 ASP 113 H 0.03 0.55 -0.54 -0.55 8.40 7.90 1j2oA9 ASP 113 HA 0.07 -0.07 0.70 -0.75 4.63 4.58 1j2oA9 ASP 113 HB2 0.10 0.16 -0.07 -0.04 2.71 2.86 1j2oA9 ASP 113 HB3 0.05 0.14 0.10 -0.04 2.70 2.95 1j2oA9 GLU 114 H 0.05 0.15 0.09 -0.55 8.60 8.33 1j2oA9 GLU 114 HA -0.00 0.29 0.72 -0.75 4.29 4.54 1j2oA9 GLU 114 HB2 0.02 0.05 -0.06 -0.04 2.09 2.05 1j2oA9 GLU 114 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1j2oA9 GLU 114 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 1j2oA9 GLU 114 HG3 0.00 0.02 -0.09 -0.04 2.34 2.23