============================================================================= 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 -11.622 2.368 2.767 -99.200 -91.000 PHE 18 1.000 -9.818 -1.728 -3.772 -99.200 -91.000 TYR 25 0.840 -7.421 -3.538 -9.586 -99.200 -91.000 TRP 26 1.040 -1.258 -4.144 -4.166 -99.200 -91.000 TRP6 26 1.020 0.283 -5.925 -4.236 -99.200 -91.000 HIS 27 0.900 -7.589 -8.787 -0.014 -99.200 -91.000 TYR 48 0.840 11.076 3.762 -3.905 -99.200 -91.000 TYR 49 0.840 5.950 0.164 -7.454 -99.200 -91.000 TYR 60 0.840 17.059 0.827 -4.190 -99.200 -91.000 HIS 69 0.900 26.498 5.797 -5.716 -99.200 -91.000 PHE 89 1.000 18.590 5.437 3.733 -99.200 -91.000 PHE 105 1.000 -20.040 1.405 4.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j2oA6 GLY 1 HA2 -0.02 -0.05 0.13 -0.51 4.01 3.57 1j2oA6 GLY 1 HA3 -0.02 -0.04 0.19 -0.51 4.01 3.63 1j2oA6 SER 2 H -0.02 0.03 0.09 -0.55 8.46 8.02 1j2oA6 SER 2 HA -0.03 0.03 0.45 -0.75 4.49 4.19 1j2oA6 SER 2 HB2 -0.02 0.15 0.01 -0.04 3.95 4.04 1j2oA6 SER 2 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.96 1j2oA6 LEU 3 H -0.04 0.03 0.15 -0.55 8.37 7.96 1j2oA6 LEU 3 HA -0.11 0.14 0.55 -0.75 4.35 4.18 1j2oA6 LEU 3 HB2 -0.05 -0.03 0.06 -0.04 1.64 1.57 1j2oA6 LEU 3 HB3 -0.09 0.01 0.19 -0.04 1.64 1.71 1j2oA6 LEU 3 HG -0.05 0.05 0.04 -0.04 1.64 1.65 1j2oA6 LEU 3 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.86 1j2oA6 LEU 3 HD23 -0.06 -0.01 0.10 -0.04 0.89 0.87 1j2oA6 LEU 4 H -0.19 0.24 0.23 -0.55 8.37 8.10 1j2oA6 LEU 4 HA -0.04 0.26 0.89 -0.75 4.35 4.70 1j2oA6 LEU 4 HB2 -0.40 -0.08 -0.04 -0.04 1.64 1.08 1j2oA6 LEU 4 HB3 -0.27 -0.02 0.04 -0.04 1.64 1.36 1j2oA6 LEU 4 HG -0.37 0.01 -0.14 -0.04 1.64 1.10 1j2oA6 LEU 4 HD13 -1.08 0.01 -0.04 -0.04 0.93 -0.22 1j2oA6 LEU 4 HD23 -0.85 0.02 -0.07 -0.04 0.89 -0.05 1j2oA6 THR 5 H 0.12 0.27 0.14 -0.55 8.28 8.26 1j2oA6 THR 5 HA -0.07 -0.05 1.02 -0.75 4.39 4.54 1j2oA6 THR 5 HB -0.08 0.08 -0.08 -0.04 4.32 4.21 1j2oA6 THR 5 HG23 -0.03 0.04 -0.06 -0.04 1.22 1.13 1j2oA6 CYS 6 H -0.12 0.01 0.04 -0.55 8.50 7.87 1j2oA6 CYS 6 HA -0.22 0.39 0.28 -0.75 4.58 4.28 1j2oA6 CYS 6 HB2 -0.19 -0.00 -0.22 -0.04 2.97 2.51 1j2oA6 CYS 6 HB3 -0.28 0.03 -0.01 -0.04 2.97 2.67 1j2oA6 GLY 7 H -0.79 0.72 0.40 -0.55 8.43 8.21 1j2oA6 GLY 7 HA2 -0.31 0.18 0.51 -0.51 4.01 3.89 1j2oA6 GLY 7 HA3 -0.85 0.05 0.34 -0.51 4.01 3.04 1j2oA6 GLY 8 H 0.07 -0.15 -0.30 -0.55 8.43 7.49 1j2oA6 GLY 8 HA2 0.37 0.24 0.57 -0.51 4.01 4.68 1j2oA6 GLY 8 HA3 0.41 -0.06 0.24 -0.51 4.01 4.09 1j2oA6 CYS 9 H 0.17 -0.19 -0.01 -0.55 8.50 7.92 1j2oA6 CYS 9 HA 0.08 0.36 0.88 -0.75 4.58 5.15 1j2oA6 CYS 9 HB2 0.08 0.12 0.06 -0.04 2.97 3.19 1j2oA6 CYS 9 HB3 0.13 0.02 -0.04 -0.04 2.97 3.04 1j2oA6 GLN 10 H 0.05 -0.13 0.01 -0.55 8.47 7.86 1j2oA6 GLN 10 HA -0.02 0.10 0.34 -0.75 4.36 4.02 1j2oA6 GLN 10 HB2 0.00 0.16 -0.48 -0.04 2.15 1.79 1j2oA6 GLN 10 HB3 -0.01 0.01 0.22 -0.04 2.02 2.19 1j2oA6 GLN 10 HG2 -0.07 0.16 -0.01 -0.04 2.40 2.43 1j2oA6 GLN 10 HG3 -0.04 0.04 -0.10 -0.04 2.39 2.25 1j2oA6 GLN 10 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 1j2oA6 GLN 10 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 1j2oA6 GLN 11 H 0.11 -0.07 -0.30 -0.55 8.47 7.66 1j2oA6 GLN 11 HA 0.04 0.23 0.51 -0.75 4.36 4.39 1j2oA6 GLN 11 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 1j2oA6 GLN 11 HB3 0.07 0.01 -0.03 -0.04 2.02 2.03 1j2oA6 GLN 11 HG2 0.15 -0.14 -0.05 -0.04 2.40 2.32 1j2oA6 GLN 11 HG3 0.23 0.18 -0.35 -0.04 2.39 2.41 1j2oA6 GLN 11 HE21 -0.17 -0.11 -0.01 -0.04 6.97 6.64 1j2oA6 GLN 11 HE22 -0.07 0.02 0.01 -0.04 7.69 7.61 1j2oA6 ASN 12 H 0.03 -0.16 -0.58 -0.55 8.53 7.28 1j2oA6 ASN 12 HA -0.03 -0.02 0.47 -0.75 4.76 4.43 1j2oA6 ASN 12 HB2 -0.01 0.01 -0.14 -0.04 2.88 2.70 1j2oA6 ASN 12 HB3 0.02 0.31 0.20 -0.04 2.79 3.27 1j2oA6 ASN 12 HD21 0.01 0.00 -0.20 -0.04 7.03 6.80 1j2oA6 ASN 12 HD22 -0.02 -0.00 -0.22 -0.04 7.74 7.45 1j2oA6 ILE 13 H -0.11 0.86 0.26 -0.55 8.25 8.71 1j2oA6 ILE 13 HA 0.16 0.06 0.78 -0.75 4.18 4.42 1j2oA6 ILE 13 HB -0.36 0.01 0.13 -0.04 1.89 1.64 1j2oA6 ILE 13 HG12 -0.76 -0.01 -0.19 -0.04 1.49 0.49 1j2oA6 ILE 13 HG13 -0.30 -0.22 -0.20 -0.04 1.21 0.45 1j2oA6 ILE 13 HG23 -0.16 -0.03 -0.03 -0.04 0.93 0.66 1j2oA6 ILE 13 HD13 -0.19 -0.02 -0.37 -0.04 0.88 0.27 1j2oA6 GLY 14 H 0.11 0.24 0.14 -0.55 8.43 8.38 1j2oA6 GLY 14 HA2 -0.03 0.20 0.91 -0.51 4.01 4.59 1j2oA6 GLY 14 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 1j2oA6 ASP 15 H 0.09 -0.06 -0.11 -0.55 8.40 7.77 1j2oA6 ASP 15 HA 0.09 0.19 0.57 -0.75 4.63 4.72 1j2oA6 ASP 15 HB2 0.19 0.03 0.08 -0.04 2.71 2.97 1j2oA6 ASP 15 HB3 0.17 -0.18 0.25 -0.04 2.70 2.89 1j2oA6 ARG 16 H 0.16 0.11 0.19 -0.55 8.46 8.37 1j2oA6 ARG 16 HA 0.19 0.06 0.70 -0.75 4.34 4.54 1j2oA6 ARG 16 HB2 0.34 0.10 0.03 -0.04 1.90 2.32 1j2oA6 ARG 16 HB3 0.24 0.05 -0.04 -0.04 1.80 2.01 1j2oA6 ARG 16 HG2 0.16 0.05 0.04 -0.04 1.67 1.88 1j2oA6 ARG 16 HG3 0.16 -0.16 0.20 -0.04 1.67 1.83 1j2oA6 ARG 16 HD2 0.12 0.06 -0.05 -0.04 3.22 3.31 1j2oA6 ARG 16 HD3 0.15 0.03 -0.00 -0.04 3.22 3.35 1j2oA6 TYR 17 H 0.27 -0.00 0.12 -0.55 8.29 8.13 1j2oA6 TYR 17 HA 0.17 0.32 1.00 -0.75 4.56 5.30 1j2oA6 TYR 17 HB2 0.05 -0.05 -0.05 -0.04 3.06 2.97 1j2oA6 TYR 17 HB3 0.07 -0.06 -0.02 -0.04 2.98 2.93 1j2oA6 TYR 17 HD2 0.02 0.01 0.07 -0.04 7.15 7.22 1j2oA6 TYR 17 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 1j2oA6 PHE 18 H -0.18 0.77 0.25 -0.55 8.34 8.62 1j2oA6 PHE 18 HA 0.04 -0.04 0.57 -0.75 4.62 4.44 1j2oA6 PHE 18 HB2 0.01 0.04 0.21 -0.04 3.15 3.37 1j2oA6 PHE 18 HB3 0.02 -0.01 -0.35 -0.04 3.06 2.69 1j2oA6 PHE 18 HD2 -0.05 0.11 -0.22 -0.04 7.28 7.08 1j2oA6 PHE 18 HE2 -0.12 0.03 -0.30 -0.04 7.38 6.95 1j2oA6 PHE 18 HZ -0.23 0.05 -0.15 -0.04 7.32 6.95 1j2oA6 LEU 19 H 0.16 0.16 -0.08 -0.55 8.37 8.07 1j2oA6 LEU 19 HA -0.34 0.32 0.96 -0.75 4.35 4.53 1j2oA6 LEU 19 HB2 0.05 -0.01 -0.24 -0.04 1.64 1.40 1j2oA6 LEU 19 HB3 -0.01 -0.03 -0.22 -0.04 1.64 1.34 1j2oA6 LEU 19 HG -0.12 0.02 -0.29 -0.04 1.64 1.21 1j2oA6 LEU 19 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.76 1j2oA6 LEU 19 HD23 -0.11 0.02 -0.30 -0.04 0.89 0.45 1j2oA6 LYS 20 H -0.15 0.49 0.19 -0.55 8.42 8.40 1j2oA6 LYS 20 HA 0.47 0.00 0.57 -0.75 4.32 4.61 1j2oA6 LYS 20 HB2 0.43 -0.05 0.16 -0.04 1.87 2.37 1j2oA6 LYS 20 HB3 0.15 -0.03 -0.36 -0.04 1.79 1.51 1j2oA6 LYS 20 HG2 0.14 0.09 -0.55 -0.04 1.46 1.11 1j2oA6 LYS 20 HG3 0.48 0.01 -0.20 -0.04 1.46 1.71 1j2oA6 LYS 20 HD2 -0.06 -0.03 -0.14 -0.04 1.69 1.41 1j2oA6 LYS 20 HD3 -0.23 0.03 -0.02 -0.04 1.68 1.42 1j2oA6 LYS 20 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.86 1j2oA6 LYS 20 HE3 0.06 0.04 -0.12 -0.04 2.99 2.92 1j2oA6 ALA 21 H 0.26 0.17 0.14 -0.55 8.40 8.42 1j2oA6 ALA 21 HA 0.06 0.12 0.32 -0.75 4.34 4.08 1j2oA6 ALA 21 HB3 0.01 0.06 -0.02 -0.04 1.41 1.42 1j2oA6 ILE 22 H 0.14 0.06 0.07 -0.55 8.25 7.96 1j2oA6 ILE 22 HA -0.36 0.09 0.32 -0.75 4.18 3.47 1j2oA6 ILE 22 HB 0.54 -0.10 0.11 -0.04 1.89 2.39 1j2oA6 ILE 22 HG12 -0.57 0.03 -0.08 -0.04 1.49 0.83 1j2oA6 ILE 22 HG13 -0.28 -0.02 -0.04 -0.04 1.21 0.82 1j2oA6 ILE 22 HG23 -0.41 0.01 -0.17 -0.04 0.93 0.32 1j2oA6 ILE 22 HD13 -0.46 -0.01 -0.10 -0.04 0.88 0.27 1j2oA6 ASP 23 H 0.07 -0.19 -0.12 -0.55 8.40 7.61 1j2oA6 ASP 23 HA -0.01 0.15 0.27 -0.75 4.63 4.29 1j2oA6 ASP 23 HB2 0.03 0.30 -0.04 -0.04 2.71 2.97 1j2oA6 ASP 23 HB3 -0.03 -0.08 -0.16 -0.04 2.70 2.39 1j2oA6 GLN 24 H -0.08 -0.18 0.17 -0.55 8.47 7.83 1j2oA6 GLN 24 HA -0.55 0.28 0.81 -0.75 4.36 4.15 1j2oA6 GLN 24 HB2 -0.60 0.01 0.20 -0.04 2.15 1.72 1j2oA6 GLN 24 HB3 -0.39 0.11 -0.10 -0.04 2.02 1.60 1j2oA6 GLN 24 HG2 -1.17 -0.15 -0.13 -0.04 2.40 0.91 1j2oA6 GLN 24 HG3 -1.17 -0.01 0.03 -0.04 2.39 1.20 1j2oA6 GLN 24 HE21 -0.11 0.06 -0.05 -0.04 6.97 6.83 1j2oA6 GLN 24 HE22 -0.67 -0.03 -0.00 -0.04 7.69 6.95 1j2oA6 TYR 25 H -0.74 0.24 0.22 -0.55 8.29 7.46 1j2oA6 TYR 25 HA -0.01 0.09 0.79 -0.75 4.56 4.68 1j2oA6 TYR 25 HB2 -0.14 0.05 -0.05 -0.04 3.06 2.87 1j2oA6 TYR 25 HB3 0.18 0.06 0.06 -0.04 2.98 3.24 1j2oA6 TYR 25 HD2 -0.02 -0.11 -0.06 -0.04 7.15 6.92 1j2oA6 TYR 25 HE2 -0.02 0.06 -0.04 -0.04 6.85 6.81 1j2oA6 TRP 26 H 0.38 0.62 0.40 -0.55 7.97 8.83 1j2oA6 TRP 26 HA 0.01 -0.11 0.95 -0.75 4.62 4.71 1j2oA6 TRP 26 HB2 0.03 0.23 -0.03 -0.04 3.23 3.41 1j2oA6 TRP 26 HB3 0.04 -0.24 0.20 -0.04 3.23 3.19 1j2oA6 TRP 26 HD1 -0.02 -0.04 -0.07 -0.04 7.22 7.04 1j2oA6 TRP 26 HE1 -0.13 -0.17 0.02 -0.04 10.20 9.87 1j2oA6 TRP 26 HE3 0.01 -0.16 -0.02 -0.04 7.59 7.38 1j2oA6 TRP 26 HZ2 -0.15 0.01 -0.08 -0.04 7.44 7.19 1j2oA6 TRP 26 HZ3 -0.01 0.14 -0.29 -0.04 7.13 6.93 1j2oA6 TRP 26 HH2 -0.05 0.10 -0.09 -0.04 7.19 7.10 1j2oA6 HIS 27 H 0.46 0.10 0.25 -0.55 8.41 8.67 1j2oA6 HIS 27 HA 0.23 0.29 1.02 -0.75 4.63 5.42 1j2oA6 HIS 27 HB2 0.17 -0.04 0.15 -0.04 3.26 3.50 1j2oA6 HIS 27 HB3 0.12 -0.08 0.17 -0.04 3.20 3.36 1j2oA6 HIS 27 HD2 0.12 0.05 0.15 -0.04 6.97 7.24 1j2oA6 HIS 27 HE1 0.04 0.08 -0.22 -0.04 7.75 7.61 1j2oA6 GLU 28 H 0.28 0.25 0.22 -0.55 8.60 8.81 1j2oA6 GLU 28 HA 0.09 0.15 0.38 -0.75 4.29 4.15 1j2oA6 GLU 28 HB2 0.13 -0.04 0.12 -0.04 2.09 2.25 1j2oA6 GLU 28 HB3 0.10 0.14 -0.03 -0.04 1.99 2.16 1j2oA6 GLU 28 HG2 0.14 -0.20 -0.13 -0.04 2.34 2.11 1j2oA6 GLU 28 HG3 0.19 0.13 -0.05 -0.04 2.34 2.57 1j2oA6 ASP 29 H 0.11 0.01 -0.04 -0.55 8.40 7.93 1j2oA6 ASP 29 HA 0.03 0.24 0.77 -0.75 4.63 4.91 1j2oA6 ASP 29 HB2 0.02 0.12 0.05 -0.04 2.71 2.86 1j2oA6 ASP 29 HB3 0.03 0.02 -0.01 -0.04 2.70 2.70 1j2oA6 CYS 30 H 0.16 -0.18 -0.29 -0.55 8.50 7.65 1j2oA6 CYS 30 HA 0.10 0.24 0.41 -0.75 4.58 4.57 1j2oA6 CYS 30 HB2 0.36 -0.23 0.18 -0.04 2.97 3.24 1j2oA6 CYS 30 HB3 0.33 -0.01 -0.01 -0.04 2.97 3.25 1j2oA6 LEU 31 H 0.09 0.21 -0.14 -0.55 8.37 7.98 1j2oA6 LEU 31 HA -0.54 0.01 0.32 -0.75 4.35 3.38 1j2oA6 LEU 31 HB2 -0.08 0.20 0.09 -0.04 1.64 1.81 1j2oA6 LEU 31 HB3 -0.21 -0.03 -0.03 -0.04 1.64 1.33 1j2oA6 LEU 31 HG -1.18 -0.08 -0.07 -0.04 1.64 0.27 1j2oA6 LEU 31 HD13 -0.23 0.01 -0.22 -0.04 0.93 0.45 1j2oA6 LEU 31 HD23 -0.95 0.02 -0.16 -0.04 0.89 -0.24 1j2oA6 SER 32 H -0.31 0.31 0.29 -0.55 8.46 8.19 1j2oA6 SER 32 HA -0.13 -0.08 0.59 -0.75 4.49 4.12 1j2oA6 SER 32 HB2 -0.06 0.14 -0.19 -0.04 3.95 3.80 1j2oA6 SER 32 HB3 -0.05 -0.26 -0.34 -0.04 3.93 3.23 1j2oA6 CYS 33 H -0.07 0.01 0.13 -0.55 8.50 8.02 1j2oA6 CYS 33 HA -0.08 0.30 0.56 -0.75 4.58 4.61 1j2oA6 CYS 33 HB2 -0.02 0.12 0.22 -0.04 2.97 3.24 1j2oA6 CYS 33 HB3 -0.02 -0.08 0.27 -0.04 2.97 3.11 1j2oA6 ASP 34 H -0.03 0.53 0.47 -0.55 8.40 8.82 1j2oA6 ASP 34 HA -0.00 0.18 0.42 -0.75 4.63 4.48 1j2oA6 ASP 34 HB2 0.01 0.01 -0.14 -0.04 2.71 2.55 1j2oA6 ASP 34 HB3 0.02 -0.05 -0.12 -0.04 2.70 2.51 1j2oA6 LEU 35 H 0.01 -0.21 -0.16 -0.55 8.37 7.45 1j2oA6 LEU 35 HA 0.01 0.35 0.83 -0.75 4.35 4.78 1j2oA6 LEU 35 HB2 0.02 0.04 -0.04 -0.04 1.64 1.62 1j2oA6 LEU 35 HB3 0.02 -0.22 0.10 -0.04 1.64 1.49 1j2oA6 LEU 35 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 1j2oA6 LEU 35 HD13 0.01 0.04 0.03 -0.04 0.93 0.97 1j2oA6 LEU 35 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1j2oA6 CYS 36 H 0.01 -0.21 0.01 -0.55 8.50 7.76 1j2oA6 CYS 36 HA 0.01 0.16 0.42 -0.75 4.58 4.42 1j2oA6 CYS 36 HB2 -0.00 -0.20 0.24 -0.04 2.97 2.96 1j2oA6 CYS 36 HB3 0.00 0.04 0.07 -0.04 2.97 3.05 1j2oA6 GLY 37 H -0.01 0.10 -0.15 -0.55 8.43 7.82 1j2oA6 GLY 37 HA2 -0.01 0.11 0.17 -0.51 4.01 3.77 1j2oA6 GLY 37 HA3 -0.00 0.17 0.32 -0.51 4.01 3.99 1j2oA6 CYS 38 H -0.01 -0.21 -0.32 -0.55 8.50 7.42 1j2oA6 CYS 38 HA -0.00 0.26 0.62 -0.75 4.58 4.70 1j2oA6 CYS 38 HB2 -0.01 0.02 0.15 -0.04 2.97 3.10 1j2oA6 CYS 38 HB3 -0.00 0.12 0.04 -0.04 2.97 3.08 1j2oA6 ARG 39 H -0.02 0.07 0.07 -0.55 8.46 8.02 1j2oA6 ARG 39 HA -0.03 0.22 0.42 -0.75 4.34 4.20 1j2oA6 ARG 39 HB2 -0.00 0.14 -0.40 -0.04 1.90 1.60 1j2oA6 ARG 39 HB3 -0.01 -0.13 0.07 -0.04 1.80 1.69 1j2oA6 ARG 39 HG2 0.00 -0.06 -0.05 -0.04 1.67 1.52 1j2oA6 ARG 39 HG3 -0.01 0.08 0.07 -0.04 1.67 1.78 1j2oA6 ARG 39 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1j2oA6 ARG 39 HD3 0.01 -0.15 0.06 -0.04 3.22 3.11 1j2oA6 LEU 40 H -0.07 0.78 0.34 -0.55 8.37 8.87 1j2oA6 LEU 40 HA -0.04 0.28 0.55 -0.75 4.35 4.39 1j2oA6 LEU 40 HB2 -0.15 0.10 -0.11 -0.04 1.64 1.44 1j2oA6 LEU 40 HB3 -0.11 0.04 -0.03 -0.04 1.64 1.50 1j2oA6 LEU 40 HG -0.06 -0.06 0.03 -0.04 1.64 1.51 1j2oA6 LEU 40 HD13 -0.14 -0.06 -0.17 -0.04 0.93 0.52 1j2oA6 LEU 40 HD23 -0.04 0.03 0.11 -0.04 0.89 0.94 1j2oA6 GLY 41 H -0.03 0.09 -0.30 -0.55 8.43 7.64 1j2oA6 GLY 41 HA2 -0.02 0.09 0.41 -0.51 4.01 3.98 1j2oA6 GLY 41 HA3 0.00 0.37 0.35 -0.51 4.01 4.23 1j2oA6 GLU 42 H -0.01 0.12 -0.76 -0.55 8.60 7.41 1j2oA6 GLU 42 HA 0.01 0.17 0.74 -0.75 4.29 4.46 1j2oA6 GLU 42 HB2 -0.00 0.11 0.17 -0.04 2.09 2.33 1j2oA6 GLU 42 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 1j2oA6 GLU 42 HG2 0.01 -0.06 -0.16 -0.04 2.34 2.09 1j2oA6 GLU 42 HG3 0.00 0.00 -0.03 -0.04 2.34 2.28 1j2oA6 VAL 43 H -0.01 0.31 0.07 -0.55 8.24 8.06 1j2oA6 VAL 43 HA -0.00 0.16 0.85 -0.75 4.13 4.39 1j2oA6 VAL 43 HB 0.00 0.04 0.05 -0.04 2.12 2.17 1j2oA6 VAL 43 HG13 -0.00 0.02 0.17 -0.04 0.97 1.11 1j2oA6 VAL 43 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1j2oA6 GLY 44 H -0.00 0.27 -0.04 -0.55 8.43 8.10 1j2oA6 GLY 44 HA2 -0.01 -0.00 0.52 -0.51 4.01 4.01 1j2oA6 GLY 44 HA3 -0.02 0.35 0.40 -0.51 4.01 4.23 1j2oA6 ARG 45 H -0.00 0.05 0.12 -0.55 8.46 8.08 1j2oA6 ARG 45 HA -0.00 0.23 0.78 -0.75 4.34 4.59 1j2oA6 ARG 45 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 1j2oA6 ARG 45 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 1j2oA6 ARG 45 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1j2oA6 ARG 45 HG3 0.01 0.03 -0.27 -0.04 1.67 1.40 1j2oA6 ARG 45 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.07 1j2oA6 ARG 45 HD3 0.00 0.04 -0.01 -0.04 3.22 3.20 1j2oA6 ARG 46 H 0.00 -0.01 0.04 -0.55 8.46 7.94 1j2oA6 ARG 46 HA 0.01 0.21 0.80 -0.75 4.34 4.60 1j2oA6 ARG 46 HB2 0.04 -0.14 0.10 -0.04 1.90 1.86 1j2oA6 ARG 46 HB3 0.02 0.14 -0.09 -0.04 1.80 1.83 1j2oA6 ARG 46 HG2 0.01 0.08 -0.09 -0.04 1.67 1.64 1j2oA6 ARG 46 HG3 0.02 -0.08 -0.06 -0.04 1.67 1.50 1j2oA6 ARG 46 HD2 0.02 0.06 -0.09 -0.04 3.22 3.17 1j2oA6 ARG 46 HD3 0.05 -0.10 -0.22 -0.04 3.22 2.91 1j2oA6 LEU 47 H 0.05 0.18 0.14 -0.55 8.37 8.19 1j2oA6 LEU 47 HA 0.04 0.10 0.58 -0.75 4.35 4.31 1j2oA6 LEU 47 HB2 -0.03 0.20 -0.40 -0.04 1.64 1.36 1j2oA6 LEU 47 HB3 0.01 0.06 -0.31 -0.04 1.64 1.36 1j2oA6 LEU 47 HG -0.01 -0.03 -0.33 -0.04 1.64 1.22 1j2oA6 LEU 47 HD13 -0.19 0.01 -0.21 -0.04 0.93 0.50 1j2oA6 LEU 47 HD23 -0.04 -0.04 -0.27 -0.04 0.89 0.50 1j2oA6 TYR 48 H 0.13 0.24 0.13 -0.55 8.29 8.25 1j2oA6 TYR 48 HA 0.07 0.10 1.12 -0.75 4.56 5.10 1j2oA6 TYR 48 HB2 0.00 0.04 -0.02 -0.04 3.06 3.04 1j2oA6 TYR 48 HB3 0.01 -0.07 0.13 -0.04 2.98 3.01 1j2oA6 TYR 48 HD2 -0.05 -0.18 0.02 -0.04 7.15 6.91 1j2oA6 TYR 48 HE2 -0.22 -0.04 -0.12 -0.04 6.85 6.43 1j2oA6 TYR 49 H -0.54 0.26 0.22 -0.55 8.29 7.68 1j2oA6 TYR 49 HA -0.42 0.36 0.80 -0.75 4.56 4.54 1j2oA6 TYR 49 HB2 -0.17 -0.02 0.15 -0.04 3.06 2.98 1j2oA6 TYR 49 HB3 -0.18 -0.05 -0.26 -0.04 2.98 2.44 1j2oA6 TYR 49 HD2 -0.11 -0.09 -0.24 -0.04 7.15 6.67 1j2oA6 TYR 49 HE2 -0.03 0.06 -0.11 -0.04 6.85 6.73 1j2oA6 LYS 50 H -0.23 0.41 0.44 -0.55 8.42 8.48 1j2oA6 LYS 50 HA -0.52 0.09 0.71 -0.75 4.32 3.85 1j2oA6 LYS 50 HB2 -0.16 0.06 0.27 -0.04 1.87 2.00 1j2oA6 LYS 50 HB3 -0.12 -0.12 0.11 -0.04 1.79 1.61 1j2oA6 LYS 50 HG2 -0.33 0.00 0.12 -0.04 1.46 1.21 1j2oA6 LYS 50 HG3 -0.39 0.00 0.04 -0.04 1.46 1.07 1j2oA6 LYS 50 HD2 0.09 0.02 0.03 -0.04 1.69 1.79 1j2oA6 LYS 50 HD3 -0.05 -0.04 0.04 -0.04 1.68 1.59 1j2oA6 LYS 50 HE2 -0.09 -0.00 0.05 -0.04 2.99 2.91 1j2oA6 LYS 50 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1j2oA6 LEU 51 H -0.27 0.15 0.18 -0.55 8.37 7.89 1j2oA6 LEU 51 HA -0.27 0.11 0.32 -0.75 4.35 3.76 1j2oA6 LEU 51 HB2 -0.08 0.08 0.09 -0.04 1.64 1.69 1j2oA6 LEU 51 HB3 -0.13 -0.01 0.17 -0.04 1.64 1.63 1j2oA6 LEU 51 HG -0.04 0.08 -0.25 -0.04 1.64 1.39 1j2oA6 LEU 51 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1j2oA6 LEU 51 HD23 -0.07 -0.09 0.03 -0.04 0.89 0.72 1j2oA6 GLY 52 H -0.06 -0.05 -0.43 -0.55 8.43 7.34 1j2oA6 GLY 52 HA2 0.06 0.27 0.88 -0.51 4.01 4.70 1j2oA6 GLY 52 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 1j2oA6 ARG 53 H 0.02 0.41 -0.14 -0.55 8.46 8.20 1j2oA6 ARG 53 HA 0.07 0.19 0.78 -0.75 4.34 4.63 1j2oA6 ARG 53 HB2 0.03 -0.10 -0.05 -0.04 1.90 1.74 1j2oA6 ARG 53 HB3 0.04 0.16 0.01 -0.04 1.80 1.97 1j2oA6 ARG 53 HG2 0.01 -0.07 -0.30 -0.04 1.67 1.27 1j2oA6 ARG 53 HG3 -0.01 -0.12 0.08 -0.04 1.67 1.58 1j2oA6 ARG 53 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.18 1j2oA6 ARG 53 HD3 0.04 0.06 -0.05 -0.04 3.22 3.23 1j2oA6 LYS 54 H 0.08 0.26 0.07 -0.55 8.42 8.28 1j2oA6 LYS 54 HA 0.11 0.11 0.57 -0.75 4.32 4.37 1j2oA6 LYS 54 HB2 -0.18 -0.00 0.16 -0.04 1.87 1.81 1j2oA6 LYS 54 HB3 -0.08 0.05 0.04 -0.04 1.79 1.75 1j2oA6 LYS 54 HG2 0.14 0.07 0.04 -0.04 1.46 1.68 1j2oA6 LYS 54 HG3 0.04 -0.05 0.15 -0.04 1.46 1.56 1j2oA6 LYS 54 HD2 -0.09 -0.04 0.11 -0.04 1.69 1.63 1j2oA6 LYS 54 HD3 -0.34 -0.04 0.04 -0.04 1.68 1.30 1j2oA6 LYS 54 HE2 0.22 -0.02 -0.01 -0.04 2.99 3.14 1j2oA6 LYS 54 HE3 0.20 0.03 0.02 -0.04 2.99 3.20 1j2oA6 LEU 55 H -0.00 0.53 0.15 -0.55 8.37 8.50 1j2oA6 LEU 55 HA 0.00 -0.10 1.08 -0.75 4.35 4.57 1j2oA6 LEU 55 HB2 0.03 -0.11 0.14 -0.04 1.64 1.66 1j2oA6 LEU 55 HB3 0.03 0.05 -0.10 -0.04 1.64 1.57 1j2oA6 LEU 55 HG 0.09 0.20 -0.21 -0.04 1.64 1.68 1j2oA6 LEU 55 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.82 1j2oA6 LEU 55 HD23 0.06 0.01 0.04 -0.04 0.89 0.96 1j2oA6 CYS 56 H 0.04 -0.02 0.24 -0.55 8.50 8.22 1j2oA6 CYS 56 HA 0.14 0.38 0.54 -0.75 4.58 4.89 1j2oA6 CYS 56 HB2 0.13 -0.04 0.24 -0.04 2.97 3.26 1j2oA6 CYS 56 HB3 0.07 0.11 0.22 -0.04 2.97 3.32 1j2oA6 ARG 57 H 0.27 0.22 0.19 -0.55 8.46 8.58 1j2oA6 ARG 57 HA 0.35 0.11 0.41 -0.75 4.34 4.45 1j2oA6 ARG 57 HB2 -0.38 -0.02 0.13 -0.04 1.90 1.58 1j2oA6 ARG 57 HB3 0.04 0.06 0.07 -0.04 1.80 1.93 1j2oA6 ARG 57 HG2 -0.09 0.27 -0.24 -0.04 1.67 1.57 1j2oA6 ARG 57 HG3 0.04 -0.05 -0.17 -0.04 1.67 1.45 1j2oA6 ARG 57 HD2 0.09 -0.12 -0.02 -0.04 3.22 3.13 1j2oA6 ARG 57 HD3 -0.67 -0.06 -0.05 -0.04 3.22 2.40 1j2oA6 ARG 58 H 0.13 -0.01 -0.09 -0.55 8.46 7.94 1j2oA6 ARG 58 HA -0.11 0.24 0.46 -0.75 4.34 4.17 1j2oA6 ARG 58 HB2 0.09 0.07 -0.05 -0.04 1.90 1.97 1j2oA6 ARG 58 HB3 0.24 0.16 0.07 -0.04 1.80 2.23 1j2oA6 ARG 58 HG2 0.10 -0.30 0.13 -0.04 1.67 1.56 1j2oA6 ARG 58 HG3 0.10 0.10 0.05 -0.04 1.67 1.87 1j2oA6 ARG 58 HD2 0.21 0.07 0.02 -0.04 3.22 3.48 1j2oA6 ARG 58 HD3 0.12 -0.11 0.08 -0.04 3.22 3.27 1j2oA6 ASP 59 H 0.08 -0.05 -0.19 -0.55 8.40 7.68 1j2oA6 ASP 59 HA 0.01 0.21 0.38 -0.75 4.63 4.48 1j2oA6 ASP 59 HB2 0.06 -0.15 0.13 -0.04 2.71 2.72 1j2oA6 ASP 59 HB3 0.04 0.10 -0.01 -0.04 2.70 2.78 1j2oA6 TYR 60 H 0.18 0.37 -0.27 -0.55 8.29 8.02 1j2oA6 TYR 60 HA -0.02 0.03 0.35 -0.75 4.56 4.17 1j2oA6 TYR 60 HB2 0.01 -0.03 0.07 -0.04 3.06 3.07 1j2oA6 TYR 60 HB3 0.06 0.29 0.15 -0.04 2.98 3.44 1j2oA6 TYR 60 HD2 -0.02 0.16 0.03 -0.04 7.15 7.28 1j2oA6 TYR 60 HE2 -0.05 0.08 -0.08 -0.04 6.85 6.77 1j2oA6 LEU 61 H -0.03 0.30 -0.59 -0.55 8.37 7.50 1j2oA6 LEU 61 HA -0.60 -0.18 0.40 -0.75 4.35 3.22 1j2oA6 LEU 61 HB2 -0.35 0.34 0.30 -0.04 1.64 1.89 1j2oA6 LEU 61 HB3 -0.52 0.12 -0.05 -0.04 1.64 1.15 1j2oA6 LEU 61 HG -1.33 0.01 -0.01 -0.04 1.64 0.27 1j2oA6 LEU 61 HD13 -0.35 0.00 -0.00 -0.04 0.93 0.54 1j2oA6 LEU 61 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.61 1j2oA6 ARG 62 H -0.15 0.28 -0.46 -0.55 8.46 7.57 1j2oA6 ARG 62 HA -0.12 0.17 0.52 -0.75 4.34 4.15 1j2oA6 ARG 62 HB2 -0.06 0.03 0.16 -0.04 1.90 1.99 1j2oA6 ARG 62 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.71 1j2oA6 ARG 62 HG2 -0.04 -0.00 -0.05 -0.04 1.67 1.53 1j2oA6 ARG 62 HG3 -0.02 -0.07 -0.00 -0.04 1.67 1.54 1j2oA6 ARG 62 HD2 -0.01 0.22 0.03 -0.04 3.22 3.42 1j2oA6 ARG 62 HD3 -0.06 0.04 0.08 -0.04 3.22 3.23 1j2oA6 LEU 63 H -0.16 0.12 -0.26 -0.55 8.37 7.53 1j2oA6 LEU 63 HA -0.07 0.25 0.90 -0.75 4.35 4.67 1j2oA6 LEU 63 HB2 -0.05 -0.02 -0.02 -0.04 1.64 1.52 1j2oA6 LEU 63 HB3 -0.04 0.02 0.02 -0.04 1.64 1.60 1j2oA6 LEU 63 HG -0.07 0.21 0.19 -0.04 1.64 1.93 1j2oA6 LEU 63 HD13 0.01 -0.05 0.03 -0.04 0.93 0.88 1j2oA6 LEU 63 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1j2oA6 GLY 64 H -0.25 0.25 0.24 -0.55 8.43 8.12 1j2oA6 GLY 64 HA2 -0.13 0.22 0.72 -0.51 4.01 4.31 1j2oA6 GLY 64 HA3 -0.18 -0.10 0.36 -0.51 4.01 3.58 1j2oA6 GLY 65 H -0.76 0.64 0.18 -0.55 8.43 7.94 1j2oA6 GLY 65 HA2 -0.75 -0.12 0.23 -0.51 4.01 2.86 1j2oA6 GLY 65 HA3 -0.36 0.38 0.40 -0.51 4.01 3.92 1j2oA6 SER 66 H -0.28 0.00 -0.48 -0.55 8.46 7.16 1j2oA6 SER 66 HA -0.25 0.20 0.46 -0.75 4.49 4.15 1j2oA6 SER 66 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.90 1j2oA6 SER 66 HB3 -0.08 0.07 0.08 -0.04 3.93 3.96 1j2oA6 GLY 67 H 0.19 0.01 -0.16 -0.55 8.43 7.92 1j2oA6 GLY 67 HA2 -0.01 0.20 0.48 -0.51 4.01 4.16 1j2oA6 GLY 67 HA3 0.08 -0.00 0.26 -0.51 4.01 3.84 1j2oA6 GLY 68 H -0.11 0.19 -1.05 -0.55 8.43 6.91 1j2oA6 GLY 68 HA2 0.03 0.10 0.70 -0.51 4.01 4.33 1j2oA6 GLY 68 HA3 -0.11 0.06 0.24 -0.51 4.01 3.69 1j2oA6 HIS 69 H -0.07 0.52 0.05 -0.55 8.41 8.38 1j2oA6 HIS 69 HA -0.02 0.08 0.36 -0.75 4.63 4.30 1j2oA6 HIS 69 HB2 0.01 0.03 -0.42 -0.04 3.26 2.85 1j2oA6 HIS 69 HB3 0.01 -0.04 0.14 -0.04 3.20 3.27 1j2oA6 HIS 69 HD2 -0.01 0.02 0.07 -0.04 6.97 7.00 1j2oA6 HIS 69 HE1 0.00 -0.05 0.02 -0.04 7.75 7.68 1j2oA6 MET 70 H 0.15 0.30 0.32 -0.55 8.47 8.70 1j2oA6 MET 70 HA 0.05 -0.01 0.40 -0.75 4.52 4.21 1j2oA6 MET 70 HB2 0.07 0.10 -0.16 -0.04 2.15 2.11 1j2oA6 MET 70 HB3 0.04 0.02 -0.60 -0.04 2.03 1.44 1j2oA6 MET 70 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.56 1j2oA6 MET 70 HG3 0.07 -0.02 0.12 -0.04 2.56 2.69 1j2oA6 MET 70 HE3 0.06 0.00 0.03 -0.04 2.10 2.15 1j2oA6 GLY 71 H 0.13 0.34 -0.16 -0.55 8.43 8.20 1j2oA6 GLY 71 HA2 0.33 -0.02 0.24 -0.51 4.01 4.05 1j2oA6 GLY 71 HA3 0.18 0.16 0.54 -0.51 4.01 4.38 1j2oA6 SER 72 H 0.09 0.53 -0.13 -0.55 8.46 8.40 1j2oA6 SER 72 HA 0.00 -0.02 0.49 -0.75 4.49 4.21 1j2oA6 SER 72 HB2 0.01 -0.10 0.18 -0.04 3.95 4.00 1j2oA6 SER 72 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 1j2oA6 GLY 73 H -0.01 0.55 0.08 -0.55 8.43 8.50 1j2oA6 GLY 73 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 1j2oA6 GLY 73 HA3 -0.01 -0.03 0.51 -0.51 4.01 3.96 1j2oA6 GLY 74 H 0.00 0.11 0.27 -0.55 8.43 8.26 1j2oA6 GLY 74 HA2 0.02 0.20 0.74 -0.51 4.01 4.45 1j2oA6 GLY 74 HA3 0.01 -0.00 0.28 -0.51 4.01 3.78 1j2oA6 ASP 75 H 0.01 0.21 0.06 -0.55 8.40 8.13 1j2oA6 ASP 75 HA 0.01 0.04 0.53 -0.75 4.63 4.45 1j2oA6 ASP 75 HB2 0.00 -0.06 0.09 -0.04 2.71 2.71 1j2oA6 ASP 75 HB3 0.01 0.08 0.16 -0.04 2.70 2.92 1j2oA6 VAL 76 H 0.01 0.10 0.18 -0.55 8.24 7.98 1j2oA6 VAL 76 HA 0.03 0.17 0.67 -0.75 4.13 4.25 1j2oA6 VAL 76 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 1j2oA6 VAL 76 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1j2oA6 VAL 76 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.95 1j2oA6 MET 77 H 0.04 0.60 0.37 -0.55 8.47 8.93 1j2oA6 MET 77 HA 0.02 -0.05 0.42 -0.75 4.52 4.15 1j2oA6 MET 77 HB2 0.03 0.12 -0.03 -0.04 2.15 2.23 1j2oA6 MET 77 HB3 0.03 -0.15 0.04 -0.04 2.03 1.92 1j2oA6 MET 77 HG2 0.07 -0.13 0.08 -0.04 2.63 2.61 1j2oA6 MET 77 HG3 0.06 0.44 0.39 -0.04 2.56 3.42 1j2oA6 MET 77 HE3 0.01 0.06 -0.17 -0.04 2.10 1.96 1j2oA6 VAL 78 H 0.01 0.01 0.02 -0.55 8.24 7.74 1j2oA6 VAL 78 HA 0.01 0.24 0.62 -0.75 4.13 4.24 1j2oA6 VAL 78 HB 0.01 -0.54 0.28 -0.04 2.12 1.82 1j2oA6 VAL 78 HG13 0.00 0.03 0.05 -0.04 0.97 1.01 1j2oA6 VAL 78 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1j2oA6 VAL 79 H 0.00 0.05 0.14 -0.55 8.24 7.88 1j2oA6 VAL 79 HA -0.00 0.32 0.89 -0.75 4.13 4.58 1j2oA6 VAL 79 HB 0.00 -0.01 -0.00 -0.04 2.12 2.07 1j2oA6 VAL 79 HG13 -0.00 0.02 0.08 -0.04 0.97 1.02 1j2oA6 VAL 79 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1j2oA6 GLY 80 H 0.01 -0.06 -0.03 -0.55 8.43 7.80 1j2oA6 GLY 80 HA2 0.00 0.26 0.88 -0.51 4.01 4.65 1j2oA6 GLY 80 HA3 0.01 -0.00 0.37 -0.51 4.01 3.87 1j2oA6 GLU 81 H 0.01 0.34 -0.38 -0.55 8.60 8.02 1j2oA6 GLU 81 HA 0.03 0.15 0.87 -0.75 4.29 4.59 1j2oA6 GLU 81 HB2 0.03 0.07 -0.01 -0.04 2.09 2.13 1j2oA6 GLU 81 HB3 0.03 -0.09 -0.05 -0.04 1.99 1.84 1j2oA6 GLU 81 HG2 0.01 0.13 -0.18 -0.04 2.34 2.25 1j2oA6 GLU 81 HG3 0.01 -0.22 -0.56 -0.04 2.34 1.53 1j2oA6 PRO 82 HA 0.03 0.18 0.59 -0.51 4.44 4.72 1j2oA6 PRO 82 HB2 0.03 -0.14 0.06 -0.04 2.28 2.18 1j2oA6 PRO 82 HB3 0.02 0.05 -0.04 -0.04 2.02 2.01 1j2oA6 PRO 82 HG2 0.03 0.03 -0.24 -0.04 2.03 1.81 1j2oA6 PRO 82 HG3 0.02 0.06 -0.08 -0.04 2.03 1.98 1j2oA6 PRO 82 HD2 0.04 0.01 0.00 -0.04 3.68 3.69 1j2oA6 PRO 82 HD3 0.02 0.42 0.06 -0.04 3.65 4.11 1j2oA6 THR 83 H 0.04 0.12 0.01 -0.55 8.28 7.91 1j2oA6 THR 83 HA 0.14 0.10 0.54 -0.75 4.39 4.42 1j2oA6 THR 83 HB 0.04 0.08 0.14 -0.04 4.32 4.54 1j2oA6 THR 83 HG23 0.09 -0.00 0.01 -0.04 1.22 1.28 1j2oA6 LEU 84 H 0.11 0.34 0.12 -0.55 8.37 8.39 1j2oA6 LEU 84 HA 0.02 -0.00 0.29 -0.75 4.35 3.90 1j2oA6 LEU 84 HB2 -0.02 0.10 -0.30 -0.04 1.64 1.39 1j2oA6 LEU 84 HB3 0.00 -0.15 -0.02 -0.04 1.64 1.43 1j2oA6 LEU 84 HG 0.08 0.22 -0.04 -0.04 1.64 1.87 1j2oA6 LEU 84 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.94 1j2oA6 LEU 84 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1j2oA6 MET 85 H -0.01 0.05 0.11 -0.55 8.47 8.07 1j2oA6 MET 85 HA -0.02 0.12 0.43 -0.75 4.52 4.29 1j2oA6 MET 85 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 1j2oA6 MET 85 HB3 -0.02 -0.03 0.05 -0.04 2.03 1.99 1j2oA6 MET 85 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.60 1j2oA6 MET 85 HG3 -0.02 -0.01 0.01 -0.04 2.56 2.51 1j2oA6 MET 85 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1j2oA6 GLY 86 H -0.04 -0.07 -0.24 -0.55 8.43 7.53 1j2oA6 GLY 86 HA2 -0.08 0.21 0.61 -0.51 4.01 4.23 1j2oA6 GLY 86 HA3 -0.06 -0.09 0.28 -0.51 4.01 3.63 1j2oA6 GLY 87 H -0.10 0.07 0.02 -0.55 8.43 7.86 1j2oA6 GLY 87 HA2 -0.18 -0.14 0.55 -0.51 4.01 3.73 1j2oA6 GLY 87 HA3 -0.28 0.08 0.35 -0.51 4.01 3.64 1j2oA6 GLU 88 H -0.22 -0.00 -0.12 -0.55 8.60 7.72 1j2oA6 GLU 88 HA -0.38 0.17 0.59 -0.75 4.29 3.91 1j2oA6 GLU 88 HB2 -0.12 -0.09 0.13 -0.04 2.09 1.96 1j2oA6 GLU 88 HB3 -0.11 0.03 0.10 -0.04 1.99 1.98 1j2oA6 GLU 88 HG2 -0.16 0.14 -0.11 -0.04 2.34 2.17 1j2oA6 GLU 88 HG3 -0.09 -0.04 -0.01 -0.04 2.34 2.15 1j2oA6 PHE 89 H -1.04 0.38 0.15 -0.55 8.34 7.28 1j2oA6 PHE 89 HA -0.02 0.07 0.39 -0.75 4.62 4.30 1j2oA6 PHE 89 HB2 -0.01 -0.06 -0.11 -0.04 3.15 2.92 1j2oA6 PHE 89 HB3 -0.00 -0.01 0.03 -0.04 3.06 3.03 1j2oA6 PHE 89 HD2 0.01 -0.08 0.01 -0.04 7.28 7.17 1j2oA6 PHE 89 HE2 0.01 -0.11 0.00 -0.04 7.38 7.24 1j2oA6 PHE 89 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1j2oA6 GLY 90 H 0.09 0.12 0.05 -0.55 8.43 8.14 1j2oA6 GLY 90 HA2 -0.03 0.23 0.82 -0.51 4.01 4.52 1j2oA6 GLY 90 HA3 -0.04 -0.02 0.34 -0.51 4.01 3.78 1j2oA6 ASP 91 H -0.14 0.19 -0.08 -0.55 8.40 7.82 1j2oA6 ASP 91 HA -0.92 0.12 0.61 -0.75 4.63 3.69 1j2oA6 ASP 91 HB2 -0.39 -0.13 0.14 -0.04 2.71 2.29 1j2oA6 ASP 91 HB3 -0.45 0.11 -0.12 -0.04 2.70 2.20 1j2oA6 GLU 92 H -0.11 0.08 -0.04 -0.55 8.60 7.99 1j2oA6 GLU 92 HA -0.04 0.17 0.58 -0.75 4.29 4.24 1j2oA6 GLU 92 HB2 -0.00 0.08 0.07 -0.04 2.09 2.19 1j2oA6 GLU 92 HB3 -0.03 0.16 0.01 -0.04 1.99 2.10 1j2oA6 GLU 92 HG2 0.30 -0.09 -0.17 -0.04 2.34 2.34 1j2oA6 GLU 92 HG3 0.11 -0.21 0.16 -0.04 2.34 2.36 1j2oA6 ASP 93 H 0.07 -0.12 0.23 -0.55 8.40 8.04 1j2oA6 ASP 93 HA 0.02 0.23 0.88 -0.75 4.63 5.00 1j2oA6 ASP 93 HB2 0.01 -0.02 -0.12 -0.04 2.71 2.53 1j2oA6 ASP 93 HB3 0.02 0.02 0.07 -0.04 2.70 2.76 1j2oA6 GLU 94 H 0.12 -0.10 0.22 -0.55 8.60 8.29 1j2oA6 GLU 94 HA 0.21 -0.06 0.51 -0.75 4.29 4.20 1j2oA6 GLU 94 HB2 0.18 -0.04 0.07 -0.04 2.09 2.26 1j2oA6 GLU 94 HB3 0.09 -0.10 -0.37 -0.04 1.99 1.58 1j2oA6 GLU 94 HG2 0.05 0.28 0.07 -0.04 2.34 2.70 1j2oA6 GLU 94 HG3 0.08 0.01 -0.28 -0.04 2.34 2.11 1j2oA6 ARG 95 H 0.16 0.34 0.38 -0.55 8.46 8.78 1j2oA6 ARG 95 HA 0.10 0.26 0.94 -0.75 4.34 4.88 1j2oA6 ARG 95 HB2 0.42 -0.12 -0.04 -0.04 1.90 2.12 1j2oA6 ARG 95 HB3 0.14 0.02 -0.12 -0.04 1.80 1.79 1j2oA6 ARG 95 HG2 0.09 0.19 -0.17 -0.04 1.67 1.74 1j2oA6 ARG 95 HG3 0.10 -0.02 0.10 -0.04 1.67 1.81 1j2oA6 ARG 95 HD2 0.45 -0.04 0.02 -0.04 3.22 3.61 1j2oA6 ARG 95 HD3 0.15 0.07 0.03 -0.04 3.22 3.43 1j2oA6 LEU 96 H 0.09 0.12 0.29 -0.55 8.37 8.32 1j2oA6 LEU 96 HA 0.03 -0.28 0.34 -0.75 4.35 3.69 1j2oA6 LEU 96 HB2 0.02 0.29 -0.09 -0.04 1.64 1.82 1j2oA6 LEU 96 HB3 0.01 -0.01 0.16 -0.04 1.64 1.75 1j2oA6 LEU 96 HG 0.04 -0.19 0.02 -0.04 1.64 1.46 1j2oA6 LEU 96 HD13 0.03 0.03 -0.24 -0.04 0.93 0.71 1j2oA6 LEU 96 HD23 0.01 0.05 0.05 -0.04 0.89 0.97 1j2oA6 ILE 97 H -0.01 0.31 0.01 -0.55 8.25 8.01 1j2oA6 ILE 97 HA -0.03 0.11 0.44 -0.75 4.18 3.95 1j2oA6 ILE 97 HB -0.07 0.05 -0.32 -0.04 1.89 1.51 1j2oA6 ILE 97 HG12 -0.06 -0.09 -0.64 -0.04 1.49 0.66 1j2oA6 ILE 97 HG13 -0.03 -0.05 -0.46 -0.04 1.21 0.63 1j2oA6 ILE 97 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.63 1j2oA6 ILE 97 HD13 -0.06 0.02 -0.17 -0.04 0.88 0.62 1j2oA6 THR 98 H -0.07 0.30 0.13 -0.55 8.28 8.09 1j2oA6 THR 98 HA -0.07 0.23 1.02 -0.75 4.39 4.81 1j2oA6 THR 98 HB -0.05 -0.00 0.04 -0.04 4.32 4.26 1j2oA6 THR 98 HG23 -0.11 -0.00 -0.21 -0.04 1.22 0.86 1j2oA6 ARG 99 H -0.12 0.21 0.10 -0.55 8.46 8.10 1j2oA6 ARG 99 HA -0.39 0.12 0.86 -0.75 4.34 4.18 1j2oA6 ARG 99 HB2 -0.19 0.00 0.20 -0.04 1.90 1.87 1j2oA6 ARG 99 HB3 -0.37 -0.01 0.08 -0.04 1.80 1.46 1j2oA6 ARG 99 HG2 -0.08 -0.07 0.05 -0.04 1.67 1.53 1j2oA6 ARG 99 HG3 0.02 0.03 0.08 -0.04 1.67 1.76 1j2oA6 ARG 99 HD2 -0.07 -0.09 -0.10 -0.04 3.22 2.92 1j2oA6 ARG 99 HD3 -0.01 0.11 -0.02 -0.04 3.22 3.26 1j2oA6 LEU 100 H -0.71 0.29 0.31 -0.55 8.37 7.71 1j2oA6 LEU 100 HA -0.22 0.14 0.73 -0.75 4.35 4.25 1j2oA6 LEU 100 HB2 -0.54 0.04 0.02 -0.04 1.64 1.11 1j2oA6 LEU 100 HB3 -0.42 -0.04 -0.21 -0.04 1.64 0.94 1j2oA6 LEU 100 HG -0.04 -0.09 0.13 -0.04 1.64 1.60 1j2oA6 LEU 100 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.77 1j2oA6 LEU 100 HD23 0.16 0.04 -0.04 -0.04 0.89 1.01 1j2oA6 GLU 101 H 0.04 0.10 0.17 -0.55 8.60 8.37 1j2oA6 GLU 101 HA 0.36 0.17 0.95 -0.75 4.29 5.01 1j2oA6 GLU 101 HB2 0.17 -0.12 0.22 -0.04 2.09 2.31 1j2oA6 GLU 101 HB3 0.25 0.29 0.29 -0.04 1.99 2.77 1j2oA6 GLU 101 HG2 0.11 -0.17 0.20 -0.04 2.34 2.44 1j2oA6 GLU 101 HG3 0.11 -0.16 0.10 -0.04 2.34 2.35 1j2oA6 ASN 102 H 0.29 0.57 0.15 -0.55 8.53 8.99 1j2oA6 ASN 102 HA 0.06 0.12 0.58 -0.75 4.76 4.77 1j2oA6 ASN 102 HB2 0.11 -0.09 -0.34 -0.04 2.88 2.51 1j2oA6 ASN 102 HB3 0.07 0.16 -0.07 -0.04 2.79 2.91 1j2oA6 ASN 102 HD21 -0.08 0.06 -0.27 -0.04 7.03 6.70 1j2oA6 ASN 102 HD22 -0.22 0.28 -0.00 -0.04 7.74 7.76 1j2oA6 THR 103 H -0.04 0.14 0.08 -0.55 8.28 7.91 1j2oA6 THR 103 HA 0.02 0.08 0.31 -0.75 4.39 4.05 1j2oA6 THR 103 HB -0.02 -0.06 0.10 -0.04 4.32 4.30 1j2oA6 THR 103 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1j2oA6 GLN 104 H 0.03 0.12 -0.16 -0.55 8.47 7.91 1j2oA6 GLN 104 HA -0.01 0.04 0.33 -0.75 4.36 3.97 1j2oA6 GLN 104 HB2 0.08 0.10 -0.14 -0.04 2.15 2.15 1j2oA6 GLN 104 HB3 0.05 -0.03 -0.12 -0.04 2.02 1.88 1j2oA6 GLN 104 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.36 1j2oA6 GLN 104 HG3 0.02 0.12 -0.03 -0.04 2.39 2.46 1j2oA6 GLN 104 HE21 0.03 0.60 0.17 -0.04 6.97 7.73 1j2oA6 GLN 104 HE22 0.03 -0.10 0.03 -0.04 7.69 7.61 1j2oA6 PHE 105 H 0.20 0.17 -0.48 -0.55 8.34 7.67 1j2oA6 PHE 105 HA 0.03 0.12 0.81 -0.75 4.62 4.82 1j2oA6 PHE 105 HB2 0.04 -0.17 -0.10 -0.04 3.15 2.89 1j2oA6 PHE 105 HB3 0.07 0.06 0.22 -0.04 3.06 3.36 1j2oA6 PHE 105 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.14 1j2oA6 PHE 105 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1j2oA6 PHE 105 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.23 1j2oA6 ASP 106 H 0.19 0.14 -0.08 -0.55 8.40 8.10 1j2oA6 ASP 106 HA 0.16 0.17 0.76 -0.75 4.63 4.97 1j2oA6 ASP 106 HB2 0.09 0.24 0.02 -0.04 2.71 3.02 1j2oA6 ASP 106 HB3 0.08 -0.22 0.28 -0.04 2.70 2.80 1j2oA6 ALA 107 H 0.09 -0.01 0.13 -0.55 8.40 8.05 1j2oA6 ALA 107 HA 0.06 0.05 0.38 -0.75 4.34 4.08 1j2oA6 ALA 107 HB3 0.12 0.04 -0.04 -0.04 1.41 1.50 1j2oA6 ALA 108 H 0.07 -0.17 -0.28 -0.55 8.40 7.47 1j2oA6 ALA 108 HA 0.04 0.27 0.88 -0.75 4.34 4.77 1j2oA6 ALA 108 HB3 0.06 -0.01 0.08 -0.04 1.41 1.50 1j2oA6 ASN 109 H 0.04 0.03 0.14 -0.55 8.53 8.19 1j2oA6 ASN 109 HA 0.02 0.19 0.58 -0.75 4.76 4.80 1j2oA6 ASN 109 HB2 0.02 -0.02 0.11 -0.04 2.88 2.96 1j2oA6 ASN 109 HB3 0.02 -0.01 0.04 -0.04 2.79 2.81 1j2oA6 ASN 109 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1j2oA6 ASN 109 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 1j2oA6 GLY 110 H 0.04 -0.13 -0.03 -0.55 8.43 7.77 1j2oA6 GLY 110 HA2 0.02 0.30 0.72 -0.51 4.01 4.54 1j2oA6 GLY 110 HA3 0.03 0.02 0.09 -0.51 4.01 3.64 1j2oA6 ILE 111 H 0.02 0.28 -0.13 -0.55 8.25 7.87 1j2oA6 ILE 111 HA 0.03 0.23 0.64 -0.75 4.18 4.32 1j2oA6 ILE 111 HB 0.01 -0.00 0.23 -0.04 1.89 2.09 1j2oA6 ILE 111 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 1j2oA6 ILE 111 HG13 0.01 0.03 0.03 -0.04 1.21 1.24 1j2oA6 ILE 111 HG23 0.02 0.02 0.04 -0.04 0.93 0.97 1j2oA6 ILE 111 HD13 0.02 0.03 -0.16 -0.04 0.88 0.73 1j2oA6 ASP 112 H 0.04 0.24 -0.63 -0.55 8.40 7.50 1j2oA6 ASP 112 HA 0.05 -0.15 0.37 -0.75 4.63 4.14 1j2oA6 ASP 112 HB2 0.03 0.00 -0.08 -0.04 2.71 2.62 1j2oA6 ASP 112 HB3 0.02 0.28 0.14 -0.04 2.70 3.09 1j2oA6 ASP 113 H 0.01 0.76 -0.11 -0.55 8.40 8.52 1j2oA6 ASP 113 HA 0.01 0.11 0.55 -0.75 4.63 4.55 1j2oA6 ASP 113 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 1j2oA6 ASP 113 HB3 0.01 0.02 0.20 -0.04 2.70 2.88 1j2oA6 GLU 114 H 0.01 0.35 0.04 -0.55 8.60 8.46 1j2oA6 GLU 114 HA 0.01 0.24 0.62 -0.75 4.29 4.40 1j2oA6 GLU 114 HB2 0.02 -0.19 -0.34 -0.04 2.09 1.55 1j2oA6 GLU 114 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 1j2oA6 GLU 114 HG2 0.02 -0.07 -0.09 -0.04 2.34 2.16 1j2oA6 GLU 114 HG3 0.01 0.05 -0.02 -0.04 2.34 2.35