============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 17 0.840 7.109 -3.081 10.587 -99.200 -91.000 TRP 29 1.040 19.793 1.645 3.003 -99.200 -91.000 TRP6 29 1.020 20.635 -0.601 2.916 -99.200 -91.000 PHE 32 1.000 11.494 -6.767 4.798 -99.200 -91.000 TYR 34 0.840 10.160 -13.163 -1.543 -99.200 -91.000 TYR 48 0.840 18.484 3.927 -2.958 -99.200 -91.000 HIS 50 0.900 26.798 1.560 1.230 -99.200 -91.000 PHE 51 1.000 17.666 -0.639 -2.522 -99.200 -91.000 PHE 62 1.000 9.317 -8.840 -3.411 -99.200 -91.000 PHE 64 1.000 9.298 -1.129 5.803 -99.200 -91.000 PHE 67 1.000 10.890 8.997 -0.789 -99.200 -91.000 PHE 79 1.000 7.095 3.891 7.609 -99.200 -91.000 TRP 84 1.040 16.538 -6.028 -8.990 -99.200 -91.000 TRP6 84 1.020 16.895 -4.267 -10.575 -99.200 -91.000 PHE 111 1.000 2.349 -1.004 1.817 -99.200 -91.000 PHE 115 1.000 9.142 3.800 -8.068 -99.200 -91.000 PHE 127 1.000 13.195 7.665 -11.792 -99.200 -91.000 TYR 140 0.840 -4.608 19.173 -4.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wnjA13 GLY 1 HA2 0.04 -0.00 0.26 -0.51 4.01 3.80 1wnjA13 GLY 1 HA3 0.04 -0.12 0.09 -0.51 4.01 3.50 1wnjA13 ILE 2 H 0.02 0.13 0.17 -0.55 8.25 8.02 1wnjA13 ILE 2 HA 0.01 0.16 0.76 -0.75 4.18 4.37 1wnjA13 ILE 2 HB 0.01 -0.14 0.16 -0.04 1.89 1.88 1wnjA13 ILE 2 HG12 0.02 0.00 -0.11 -0.04 1.49 1.36 1wnjA13 ILE 2 HG13 0.01 0.16 -0.16 -0.04 1.21 1.18 1wnjA13 ILE 2 HG23 0.02 0.04 -0.18 -0.04 0.93 0.77 1wnjA13 ILE 2 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1wnjA13 ARG 3 H 0.01 0.09 0.15 -0.55 8.46 8.15 1wnjA13 ARG 3 HA -0.00 0.09 0.63 -0.75 4.34 4.31 1wnjA13 ARG 3 HB2 0.00 -0.03 0.16 -0.04 1.90 1.99 1wnjA13 ARG 3 HB3 0.00 0.00 -0.03 -0.04 1.80 1.72 1wnjA13 ARG 3 HG2 -0.00 0.05 0.08 -0.04 1.67 1.76 1wnjA13 ARG 3 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 1wnjA13 ARG 3 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1wnjA13 ARG 3 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.16 1wnjA13 MET 4 H -0.01 0.40 0.32 -0.55 8.47 8.64 1wnjA13 MET 4 HA 0.00 0.07 0.50 -0.75 4.52 4.33 1wnjA13 MET 4 HB2 0.00 -0.12 0.08 -0.04 2.15 2.07 1wnjA13 MET 4 HB3 0.01 0.13 -0.09 -0.04 2.03 2.04 1wnjA13 MET 4 HG2 -0.00 0.22 0.01 -0.04 2.63 2.81 1wnjA13 MET 4 HG3 -0.01 0.12 0.02 -0.04 2.56 2.65 1wnjA13 MET 4 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.02 1wnjA13 ALA 5 H -0.00 0.15 0.07 -0.55 8.40 8.07 1wnjA13 ALA 5 HA -0.02 0.26 0.84 -0.75 4.34 4.67 1wnjA13 ALA 5 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1wnjA13 THR 6 H -0.02 0.11 -0.16 -0.55 8.28 7.66 1wnjA13 THR 6 HA -0.02 0.16 0.72 -0.75 4.39 4.50 1wnjA13 THR 6 HB -0.03 0.05 -0.04 -0.04 4.32 4.25 1wnjA13 THR 6 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.12 1wnjA13 LYS 7 H -0.06 0.53 0.28 -0.55 8.42 8.61 1wnjA13 LYS 7 HA -0.08 0.17 0.64 -0.75 4.32 4.29 1wnjA13 LYS 7 HB2 -0.05 0.05 -0.17 -0.04 1.87 1.66 1wnjA13 LYS 7 HB3 -0.07 -0.01 0.11 -0.04 1.79 1.78 1wnjA13 LYS 7 HG2 -0.08 -0.05 0.22 -0.04 1.46 1.51 1wnjA13 LYS 7 HG3 -0.05 0.06 0.07 -0.04 1.46 1.49 1wnjA13 LYS 7 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 1wnjA13 LYS 7 HD3 -0.08 0.14 0.16 -0.04 1.68 1.87 1wnjA13 LYS 7 HE2 -0.06 -0.03 0.11 -0.04 2.99 2.96 1wnjA13 LYS 7 HE3 -0.07 0.01 0.10 -0.04 2.99 2.99 1wnjA13 ILE 8 H -0.11 0.26 0.23 -0.55 8.25 8.08 1wnjA13 ILE 8 HA -0.20 -0.13 0.74 -0.75 4.18 3.83 1wnjA13 ILE 8 HB -0.27 0.03 -0.06 -0.04 1.89 1.55 1wnjA13 ILE 8 HG12 -0.18 -0.17 -0.36 -0.04 1.49 0.74 1wnjA13 ILE 8 HG13 -0.21 0.13 -0.19 -0.04 1.21 0.90 1wnjA13 ILE 8 HG23 -0.21 0.11 -0.27 -0.04 0.93 0.52 1wnjA13 ILE 8 HD13 -0.12 0.01 0.03 -0.04 0.88 0.76 1wnjA13 ASP 9 H -0.18 0.62 0.14 -0.55 8.40 8.42 1wnjA13 ASP 9 HA -0.09 0.15 0.91 -0.75 4.63 4.84 1wnjA13 ASP 9 HB2 -0.08 0.08 0.12 -0.04 2.71 2.79 1wnjA13 ASP 9 HB3 -0.09 0.04 0.32 -0.04 2.70 2.94 1wnjA13 LYS 10 H -0.12 0.40 -0.12 -0.55 8.42 8.03 1wnjA13 LYS 10 HA -0.22 0.11 0.34 -0.75 4.32 3.80 1wnjA13 LYS 10 HB2 -0.19 0.13 0.03 -0.04 1.87 1.80 1wnjA13 LYS 10 HB3 -0.15 0.05 0.02 -0.04 1.79 1.68 1wnjA13 LYS 10 HG2 -0.09 -0.11 0.04 -0.04 1.46 1.26 1wnjA13 LYS 10 HG3 -0.10 0.02 -0.32 -0.04 1.46 1.02 1wnjA13 LYS 10 HD2 -0.11 0.08 -0.02 -0.04 1.69 1.60 1wnjA13 LYS 10 HD3 -0.09 0.02 0.01 -0.04 1.68 1.58 1wnjA13 LYS 10 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1wnjA13 LYS 10 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.83 1wnjA13 GLU 11 H -0.08 0.06 -0.25 -0.55 8.60 7.79 1wnjA13 GLU 11 HA -0.05 0.17 0.46 -0.75 4.29 4.12 1wnjA13 GLU 11 HB2 -0.04 -0.06 0.13 -0.04 2.09 2.08 1wnjA13 GLU 11 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 1wnjA13 GLU 11 HG2 -0.04 0.07 0.00 -0.04 2.34 2.33 1wnjA13 GLU 11 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.22 1wnjA13 ALA 12 H -0.04 0.06 -0.05 -0.55 8.40 7.82 1wnjA13 ALA 12 HA 0.00 0.07 0.36 -0.75 4.34 4.02 1wnjA13 ALA 12 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1wnjA13 CYS 13 H -0.07 0.47 -0.32 -0.55 8.50 8.04 1wnjA13 CYS 13 HA 0.21 0.05 0.59 -0.75 4.58 4.67 1wnjA13 CYS 13 HB2 -0.27 0.08 -0.02 -0.04 2.97 2.71 1wnjA13 CYS 13 HB3 -0.36 -0.01 -0.07 -0.04 2.97 2.50 1wnjA13 ARG 14 H -0.08 0.35 -0.28 -0.55 8.46 7.90 1wnjA13 ARG 14 HA -0.09 0.04 0.37 -0.75 4.34 3.91 1wnjA13 ARG 14 HB2 -0.12 0.16 0.19 -0.04 1.90 2.09 1wnjA13 ARG 14 HB3 -0.01 0.00 0.14 -0.04 1.80 1.89 1wnjA13 ARG 14 HG2 0.07 0.01 0.06 -0.04 1.67 1.77 1wnjA13 ARG 14 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1wnjA13 ARG 14 HD2 0.04 -0.03 -0.09 -0.04 3.22 3.11 1wnjA13 ARG 14 HD3 0.11 -0.04 -0.27 -0.04 3.22 2.98 1wnjA13 ALA 15 H 0.04 0.42 -0.30 -0.55 8.40 8.02 1wnjA13 ALA 15 HA 0.06 0.03 0.34 -0.75 4.34 4.02 1wnjA13 ALA 15 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1wnjA13 ALA 16 H 0.11 0.30 -0.07 -0.55 8.40 8.19 1wnjA13 ALA 16 HA 0.05 -0.00 0.27 -0.75 4.34 3.91 1wnjA13 ALA 16 HB3 0.06 0.02 0.09 -0.04 1.41 1.53 1wnjA13 TYR 17 H 0.29 0.51 -0.28 -0.55 8.29 8.27 1wnjA13 TYR 17 HA 0.36 0.01 0.39 -0.75 4.56 4.56 1wnjA13 TYR 17 HB2 -0.03 -0.06 -0.05 -0.04 3.06 2.88 1wnjA13 TYR 17 HB3 0.02 0.07 0.11 -0.04 2.98 3.13 1wnjA13 TYR 17 HD2 -0.36 0.01 -0.14 -0.04 7.15 6.62 1wnjA13 TYR 17 HE2 -0.09 -0.07 -0.06 -0.04 6.85 6.59 1wnjA13 ASN 18 H 0.23 0.61 -0.23 -0.55 8.53 8.60 1wnjA13 ASN 18 HA -0.02 0.02 0.46 -0.75 4.76 4.46 1wnjA13 ASN 18 HB2 0.14 0.08 0.13 -0.04 2.88 3.19 1wnjA13 ASN 18 HB3 0.07 0.08 0.17 -0.04 2.79 3.07 1wnjA13 ASN 18 HD21 0.04 0.01 -0.03 -0.04 7.03 7.00 1wnjA13 ASN 18 HD22 0.03 -0.05 -0.03 -0.04 7.74 7.64 1wnjA13 LEU 19 H 0.07 0.43 -0.05 -0.55 8.37 8.27 1wnjA13 LEU 19 HA 0.01 -0.05 0.48 -0.75 4.35 4.04 1wnjA13 LEU 19 HB2 0.02 0.13 0.20 -0.04 1.64 1.95 1wnjA13 LEU 19 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.57 1wnjA13 LEU 19 HG -0.02 -0.05 0.02 -0.04 1.64 1.55 1wnjA13 LEU 19 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.88 1wnjA13 LEU 19 HD23 0.02 0.05 -0.01 -0.04 0.89 0.91 1wnjA13 VAL 20 H 0.09 0.55 -0.12 -0.55 8.24 8.21 1wnjA13 VAL 20 HA 0.03 0.17 0.24 -0.75 4.13 3.81 1wnjA13 VAL 20 HB 0.29 0.07 0.02 -0.04 2.12 2.45 1wnjA13 VAL 20 HG13 -0.19 -0.00 -0.17 -0.04 0.97 0.57 1wnjA13 VAL 20 HG23 0.05 -0.05 -0.36 -0.04 0.95 0.55 1wnjA13 ARG 21 H -0.00 0.20 -0.64 -0.55 8.46 7.47 1wnjA13 ARG 21 HA 0.19 0.06 0.71 -0.75 4.34 4.55 1wnjA13 ARG 21 HB2 -0.43 0.11 0.09 -0.04 1.90 1.63 1wnjA13 ARG 21 HB3 -0.14 -0.01 0.12 -0.04 1.80 1.73 1wnjA13 ARG 21 HG2 -0.05 -0.00 0.05 -0.04 1.67 1.63 1wnjA13 ARG 21 HG3 -0.36 -0.02 -0.00 -0.04 1.67 1.24 1wnjA13 ARG 21 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.07 1wnjA13 ARG 21 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.03 1wnjA13 ASP 22 H 0.01 0.59 0.07 -0.55 8.40 8.52 1wnjA13 ASP 22 HA 0.02 -0.11 0.41 -0.75 4.63 4.20 1wnjA13 ASP 22 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 1wnjA13 ASP 22 HB3 0.01 0.18 0.29 -0.04 2.70 3.14 1wnjA13 ASP 23 H 0.02 0.08 0.22 -0.55 8.40 8.18 1wnjA13 ASP 23 HA 0.01 0.22 0.34 -0.75 4.63 4.45 1wnjA13 ASP 23 HB2 0.01 -0.08 0.13 -0.04 2.71 2.73 1wnjA13 ASP 23 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 1wnjA13 GLY 24 H 0.01 -0.04 -0.40 -0.55 8.43 7.45 1wnjA13 GLY 24 HA2 -0.00 0.16 0.72 -0.51 4.01 4.38 1wnjA13 GLY 24 HA3 -0.00 -0.08 0.24 -0.51 4.01 3.66 1wnjA13 SER 25 H -0.00 0.39 -0.24 -0.55 8.46 8.06 1wnjA13 SER 25 HA -0.02 -0.11 0.36 -0.75 4.49 3.98 1wnjA13 SER 25 HB2 -0.01 -0.14 0.19 -0.04 3.95 3.95 1wnjA13 SER 25 HB3 -0.00 0.46 0.13 -0.04 3.93 4.47 1wnjA13 ALA 26 H -0.03 -0.02 0.18 -0.55 8.40 7.98 1wnjA13 ALA 26 HA -0.02 0.20 0.67 -0.75 4.34 4.43 1wnjA13 ALA 26 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 1wnjA13 VAL 27 H -0.07 -0.05 -0.00 -0.55 8.24 7.57 1wnjA13 VAL 27 HA -0.24 -0.03 0.23 -0.75 4.13 3.34 1wnjA13 VAL 27 HB -0.11 -0.02 0.05 -0.04 2.12 2.01 1wnjA13 VAL 27 HG13 -0.26 0.01 -0.10 -0.04 0.97 0.57 1wnjA13 VAL 27 HG23 -0.20 -0.04 -0.05 -0.04 0.95 0.62 1wnjA13 ILE 28 H -0.21 0.35 0.47 -0.55 8.25 8.31 1wnjA13 ILE 28 HA -0.01 0.28 0.84 -0.75 4.18 4.54 1wnjA13 ILE 28 HB 0.02 0.08 0.17 -0.04 1.89 2.13 1wnjA13 ILE 28 HG12 0.14 0.06 0.11 -0.04 1.49 1.75 1wnjA13 ILE 28 HG13 0.24 -0.09 0.08 -0.04 1.21 1.40 1wnjA13 ILE 28 HG23 -0.00 0.06 -0.09 -0.04 0.93 0.85 1wnjA13 ILE 28 HD13 0.15 -0.04 -0.09 -0.04 0.88 0.86 1wnjA13 TRP 29 H -0.32 0.40 0.38 -0.55 7.97 7.88 1wnjA13 TRP 29 HA 0.10 0.28 1.10 -0.75 4.62 5.35 1wnjA13 TRP 29 HB2 0.32 0.04 -0.00 -0.04 3.23 3.55 1wnjA13 TRP 29 HB3 0.19 0.00 -0.08 -0.04 3.23 3.30 1wnjA13 TRP 29 HD1 0.18 0.06 -0.44 -0.04 7.22 6.98 1wnjA13 TRP 29 HE1 0.19 -0.00 -0.44 -0.04 10.20 9.91 1wnjA13 TRP 29 HE3 0.17 0.16 -0.56 -0.04 7.59 7.32 1wnjA13 TRP 29 HZ2 0.06 -0.00 -0.15 -0.04 7.44 7.31 1wnjA13 TRP 29 HZ3 -0.05 0.03 -0.57 -0.04 7.13 6.50 1wnjA13 TRP 29 HH2 -0.03 0.03 -0.24 -0.04 7.19 6.91 1wnjA13 VAL 30 H 0.37 0.75 0.44 -0.55 8.24 9.25 1wnjA13 VAL 30 HA 0.02 0.14 0.89 -0.75 4.13 4.42 1wnjA13 VAL 30 HB 0.14 0.10 0.01 -0.04 2.12 2.33 1wnjA13 VAL 30 HG13 -0.41 -0.02 -0.10 -0.04 0.97 0.39 1wnjA13 VAL 30 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.72 1wnjA13 THR 31 H -0.02 0.48 0.30 -0.55 8.28 8.49 1wnjA13 THR 31 HA 0.08 0.14 1.06 -0.75 4.39 4.92 1wnjA13 THR 31 HB 0.04 0.11 0.16 -0.04 4.32 4.60 1wnjA13 THR 31 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.94 1wnjA13 PHE 32 H 0.25 0.76 0.27 -0.55 8.34 9.07 1wnjA13 PHE 32 HA 0.07 0.11 0.91 -0.75 4.62 4.94 1wnjA13 PHE 32 HB2 0.14 -0.06 -0.03 -0.04 3.15 3.16 1wnjA13 PHE 32 HB3 -0.06 0.07 0.01 -0.04 3.06 3.04 1wnjA13 PHE 32 HD2 0.06 0.03 -0.19 -0.04 7.28 7.14 1wnjA13 PHE 32 HE2 -0.12 0.01 -0.11 -0.04 7.38 7.12 1wnjA13 PHE 32 HZ -0.16 0.06 -0.15 -0.04 7.32 7.03 1wnjA13 LYS 33 H 0.19 0.70 0.13 -0.55 8.42 8.88 1wnjA13 LYS 33 HA 0.29 0.13 0.84 -0.75 4.32 4.83 1wnjA13 LYS 33 HB2 0.10 0.10 -0.07 -0.04 1.87 1.96 1wnjA13 LYS 33 HB3 0.13 -0.01 0.11 -0.04 1.79 1.98 1wnjA13 LYS 33 HG2 0.12 -0.13 -0.25 -0.04 1.46 1.16 1wnjA13 LYS 33 HG3 0.08 0.07 0.01 -0.04 1.46 1.58 1wnjA13 LYS 33 HD2 0.13 0.03 0.07 -0.04 1.69 1.88 1wnjA13 LYS 33 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.67 1wnjA13 LYS 33 HE2 0.05 -0.03 0.01 -0.04 2.99 2.99 1wnjA13 LYS 33 HE3 0.07 0.03 0.03 -0.04 2.99 3.07 1wnjA13 TYR 34 H 0.27 0.25 0.21 -0.55 8.29 8.47 1wnjA13 TYR 34 HA -0.03 0.23 1.00 -0.75 4.56 5.01 1wnjA13 TYR 34 HB2 0.02 -0.03 0.09 -0.04 3.06 3.11 1wnjA13 TYR 34 HB3 -0.02 0.04 -0.06 -0.04 2.98 2.90 1wnjA13 TYR 34 HD2 -0.03 -0.05 -0.27 -0.04 7.15 6.76 1wnjA13 TYR 34 HE2 -0.53 -0.00 -0.16 -0.04 6.85 6.12 1wnjA13 ASP 35 H 0.00 0.74 0.18 -0.55 8.40 8.77 1wnjA13 ASP 35 HA 0.05 0.11 0.73 -0.75 4.63 4.77 1wnjA13 ASP 35 HB2 0.02 0.06 -0.07 -0.04 2.71 2.67 1wnjA13 ASP 35 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 1wnjA13 GLY 36 H 0.04 0.17 0.05 -0.55 8.43 8.15 1wnjA13 GLY 36 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1wnjA13 GLY 36 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 1wnjA13 SER 37 H -0.00 0.16 0.22 -0.55 8.46 8.29 1wnjA13 SER 37 HA 0.02 0.17 0.81 -0.75 4.49 4.74 1wnjA13 SER 37 HB2 -0.01 -0.02 0.25 -0.04 3.95 4.13 1wnjA13 SER 37 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 1wnjA13 THR 38 H -0.03 0.47 -0.05 -0.55 8.28 8.13 1wnjA13 THR 38 HA -0.13 0.36 0.38 -0.75 4.39 4.25 1wnjA13 THR 38 HB -0.06 0.04 -0.31 -0.04 4.32 3.94 1wnjA13 THR 38 HG23 -0.07 0.05 -0.21 -0.04 1.22 0.96 1wnjA13 ILE 39 H -0.26 0.17 0.23 -0.55 8.25 7.84 1wnjA13 ILE 39 HA -0.62 0.23 0.87 -0.75 4.18 3.92 1wnjA13 ILE 39 HB -0.42 -0.14 0.05 -0.04 1.89 1.35 1wnjA13 ILE 39 HG12 -0.39 0.10 0.04 -0.04 1.49 1.20 1wnjA13 ILE 39 HG13 -0.47 -0.01 -0.21 -0.04 1.21 0.48 1wnjA13 ILE 39 HG23 -0.59 0.04 -0.08 -0.04 0.93 0.25 1wnjA13 ILE 39 HD13 -0.99 0.01 -0.13 -0.04 0.88 -0.27 1wnjA13 VAL 40 H -0.16 0.79 0.27 -0.55 8.24 8.59 1wnjA13 VAL 40 HA -0.05 0.08 0.77 -0.75 4.13 4.18 1wnjA13 VAL 40 HB -0.00 0.03 0.06 -0.04 2.12 2.17 1wnjA13 VAL 40 HG13 -0.05 0.00 -0.34 -0.04 0.97 0.54 1wnjA13 VAL 40 HG23 0.03 0.06 -0.29 -0.04 0.95 0.71 1wnjA13 PRO 41 HA 0.34 0.14 0.65 -0.51 4.44 5.06 1wnjA13 PRO 41 HB2 0.07 0.14 0.10 -0.04 2.28 2.55 1wnjA13 PRO 41 HB3 0.15 0.06 0.10 -0.04 2.02 2.29 1wnjA13 PRO 41 HG2 0.05 0.03 0.03 -0.04 2.03 2.10 1wnjA13 PRO 41 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 1wnjA13 PRO 41 HD2 0.03 0.06 0.19 -0.04 3.68 3.91 1wnjA13 PRO 41 HD3 0.05 0.05 -0.04 -0.04 3.65 3.67 1wnjA13 GLY 42 H 0.03 0.44 0.24 -0.55 8.43 8.60 1wnjA13 GLY 42 HA2 0.06 0.12 0.59 -0.51 4.01 4.26 1wnjA13 GLY 42 HA3 0.07 -0.07 0.19 -0.51 4.01 3.69 1wnjA13 GLU 43 H 0.08 0.08 0.11 -0.55 8.60 8.32 1wnjA13 GLU 43 HA 0.05 0.11 0.57 -0.75 4.29 4.27 1wnjA13 GLU 43 HB2 0.25 -0.02 0.00 -0.04 2.09 2.28 1wnjA13 GLU 43 HB3 0.37 0.02 0.02 -0.04 1.99 2.36 1wnjA13 GLU 43 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 1wnjA13 GLU 43 HG3 0.05 0.03 -0.00 -0.04 2.34 2.38 1wnjA13 GLN 44 H -0.11 0.26 0.25 -0.55 8.47 8.33 1wnjA13 GLN 44 HA -0.81 0.23 0.85 -0.75 4.36 3.87 1wnjA13 GLN 44 HB2 -0.35 0.03 0.09 -0.04 2.15 1.88 1wnjA13 GLN 44 HB3 -0.20 0.05 -0.01 -0.04 2.02 1.82 1wnjA13 GLN 44 HG2 -0.18 -0.05 0.09 -0.04 2.40 2.22 1wnjA13 GLN 44 HG3 -0.15 -0.00 -0.02 -0.04 2.39 2.18 1wnjA13 GLN 44 HE21 -0.04 -0.14 0.14 -0.04 6.97 6.88 1wnjA13 GLN 44 HE22 -0.02 0.38 0.15 -0.04 7.69 8.16 1wnjA13 GLY 45 H -1.72 0.73 0.39 -0.55 8.43 7.29 1wnjA13 GLY 45 HA2 -0.44 0.08 0.44 -0.51 4.01 3.58 1wnjA13 GLY 45 HA3 -0.48 0.02 0.44 -0.51 4.01 3.48 1wnjA13 ALA 46 H 0.04 0.08 0.22 -0.55 8.40 8.19 1wnjA13 ALA 46 HA -0.00 0.14 0.91 -0.75 4.34 4.63 1wnjA13 ALA 46 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1wnjA13 GLU 47 H 0.58 0.02 0.16 -0.55 8.60 8.81 1wnjA13 GLU 47 HA 0.27 0.22 0.88 -0.75 4.29 4.90 1wnjA13 GLU 47 HB2 0.25 0.10 0.05 -0.04 2.09 2.44 1wnjA13 GLU 47 HB3 0.48 -0.02 0.17 -0.04 1.99 2.57 1wnjA13 GLU 47 HG2 0.06 0.06 0.01 -0.04 2.34 2.43 1wnjA13 GLU 47 HG3 0.04 -0.30 -0.04 -0.04 2.34 2.00 1wnjA13 TYR 48 H 0.25 0.30 0.14 -0.55 8.29 8.43 1wnjA13 TYR 48 HA -0.43 0.11 0.28 -0.75 4.56 3.77 1wnjA13 TYR 48 HB2 -0.04 0.13 0.04 -0.04 3.06 3.15 1wnjA13 TYR 48 HB3 -0.08 0.02 0.09 -0.04 2.98 2.96 1wnjA13 TYR 48 HD2 -0.28 0.00 -0.07 -0.04 7.15 6.76 1wnjA13 TYR 48 HE2 -0.80 0.02 -0.02 -0.04 6.85 6.00 1wnjA13 GLN 49 H -0.03 0.11 -0.26 -0.55 8.47 7.75 1wnjA13 GLN 49 HA -0.14 0.08 0.31 -0.75 4.36 3.86 1wnjA13 GLN 49 HB2 -0.11 0.00 0.07 -0.04 2.15 2.08 1wnjA13 GLN 49 HB3 -0.42 0.03 -0.04 -0.04 2.02 1.55 1wnjA13 GLN 49 HG2 -0.23 0.03 -0.09 -0.04 2.40 2.07 1wnjA13 GLN 49 HG3 -0.12 -0.00 0.07 -0.04 2.39 2.30 1wnjA13 GLN 49 HE21 -0.17 -0.01 -0.05 -0.04 6.97 6.70 1wnjA13 GLN 49 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1wnjA13 HIS 50 H -0.34 0.18 -0.43 -0.55 8.41 7.29 1wnjA13 HIS 50 HA -0.12 0.13 0.53 -0.75 4.63 4.41 1wnjA13 HIS 50 HB2 -0.17 0.05 0.00 -0.04 3.26 3.10 1wnjA13 HIS 50 HB3 -0.07 0.04 0.01 -0.04 3.20 3.13 1wnjA13 HIS 50 HD2 0.00 0.04 -0.03 -0.04 6.97 6.94 1wnjA13 HIS 50 HE1 0.11 -0.01 0.02 -0.04 7.75 7.83 1wnjA13 PHE 51 H -0.51 0.17 -0.20 -0.55 8.34 7.25 1wnjA13 PHE 51 HA -0.64 0.04 0.19 -0.75 4.62 3.45 1wnjA13 PHE 51 HB2 -1.34 -0.05 0.08 -0.04 3.15 1.79 1wnjA13 PHE 51 HB3 -1.57 0.10 0.05 -0.04 3.06 1.60 1wnjA13 PHE 51 HD2 -0.66 -0.01 -0.23 -0.04 7.28 6.34 1wnjA13 PHE 51 HE2 0.05 0.03 -0.15 -0.04 7.38 7.28 1wnjA13 PHE 51 HZ 0.10 -0.01 -0.17 -0.04 7.32 7.20 1wnjA13 ILE 52 H -0.37 0.27 -0.32 -0.55 8.25 7.28 1wnjA13 ILE 52 HA -0.19 0.03 0.21 -0.75 4.18 3.48 1wnjA13 ILE 52 HB -0.15 0.09 -0.00 -0.04 1.89 1.78 1wnjA13 ILE 52 HG12 -0.24 0.07 0.04 -0.04 1.49 1.32 1wnjA13 ILE 52 HG13 -0.09 -0.03 0.01 -0.04 1.21 1.05 1wnjA13 ILE 52 HG23 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1wnjA13 ILE 52 HD13 -0.13 -0.04 -0.08 -0.04 0.88 0.59 1wnjA13 GLN 53 H -0.19 0.23 -0.35 -0.55 8.47 7.61 1wnjA13 GLN 53 HA -0.16 0.10 0.55 -0.75 4.36 4.11 1wnjA13 GLN 53 HB2 -0.10 0.08 0.09 -0.04 2.15 2.18 1wnjA13 GLN 53 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.89 1wnjA13 GLN 53 HG2 -0.09 -0.00 -0.02 -0.04 2.40 2.25 1wnjA13 GLN 53 HG3 -0.11 -0.01 -0.01 -0.04 2.39 2.23 1wnjA13 GLN 53 HE21 -0.05 0.01 -0.00 -0.04 6.97 6.89 1wnjA13 GLN 53 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1wnjA13 GLN 54 H -0.26 0.34 -0.14 -0.55 8.47 7.87 1wnjA13 GLN 54 HA -0.18 -0.00 0.38 -0.75 4.36 3.80 1wnjA13 GLN 54 HB2 -0.50 0.02 0.02 -0.04 2.15 1.65 1wnjA13 GLN 54 HB3 -0.35 -0.07 -0.08 -0.04 2.02 1.49 1wnjA13 GLN 54 HG2 -0.12 -0.03 -0.04 -0.04 2.40 2.17 1wnjA13 GLN 54 HG3 -0.16 0.09 -0.11 -0.04 2.39 2.17 1wnjA13 GLN 54 HE21 0.00 0.02 -0.15 -0.04 6.97 6.79 1wnjA13 GLN 54 HE22 0.05 -0.03 -0.19 -0.04 7.69 7.48 1wnjA13 CYS 55 H -0.41 0.31 -0.47 -0.55 8.50 7.39 1wnjA13 CYS 55 HA -0.71 -0.07 0.40 -0.75 4.58 3.45 1wnjA13 CYS 55 HB2 -0.70 0.14 0.03 -0.04 2.97 2.39 1wnjA13 CYS 55 HB3 -1.94 -0.01 -0.09 -0.04 2.97 0.89 1wnjA13 THR 56 H -0.29 0.06 0.10 -0.55 8.28 7.60 1wnjA13 THR 56 HA -0.10 0.15 0.57 -0.75 4.39 4.26 1wnjA13 THR 56 HB 0.05 -0.16 0.04 -0.04 4.32 4.21 1wnjA13 THR 56 HG23 -0.04 0.07 0.01 -0.04 1.22 1.21 1wnjA13 ASP 57 H 0.03 0.09 0.12 -0.55 8.40 8.10 1wnjA13 ASP 57 HA 0.11 0.10 0.29 -0.75 4.63 4.38 1wnjA13 ASP 57 HB2 0.07 0.03 0.02 -0.04 2.71 2.79 1wnjA13 ASP 57 HB3 0.04 0.07 0.13 -0.04 2.70 2.89 1wnjA13 ASP 58 H 0.11 0.00 0.07 -0.55 8.40 8.04 1wnjA13 ASP 58 HA 0.10 0.09 0.76 -0.75 4.63 4.83 1wnjA13 ASP 58 HB2 0.05 0.02 -0.00 -0.04 2.71 2.74 1wnjA13 ASP 58 HB3 0.06 -0.04 0.10 -0.04 2.70 2.78 1wnjA13 VAL 59 H 0.13 -0.08 0.01 -0.55 8.24 7.74 1wnjA13 VAL 59 HA 0.06 0.04 0.29 -0.75 4.13 3.76 1wnjA13 VAL 59 HB 0.08 0.06 0.11 -0.04 2.12 2.33 1wnjA13 VAL 59 HG13 0.06 -0.02 0.06 -0.04 0.97 1.03 1wnjA13 VAL 59 HG23 0.14 0.00 -0.18 -0.04 0.95 0.87 1wnjA13 ARG 60 H 0.06 0.07 0.21 -0.55 8.46 8.25 1wnjA13 ARG 60 HA 0.02 0.21 0.78 -0.75 4.34 4.60 1wnjA13 ARG 60 HB2 -0.12 0.20 0.28 -0.04 1.90 2.22 1wnjA13 ARG 60 HB3 -0.08 -0.06 0.09 -0.04 1.80 1.70 1wnjA13 ARG 60 HG2 0.04 -0.03 -0.12 -0.04 1.67 1.52 1wnjA13 ARG 60 HG3 -0.02 0.07 0.05 -0.04 1.67 1.73 1wnjA13 ARG 60 HD2 -0.05 0.06 0.08 -0.04 3.22 3.26 1wnjA13 ARG 60 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.12 1wnjA13 LEU 61 H 0.16 0.72 0.45 -0.55 8.37 9.15 1wnjA13 LEU 61 HA 0.38 0.12 0.72 -0.75 4.35 4.80 1wnjA13 LEU 61 HB2 0.23 0.04 -0.19 -0.04 1.64 1.68 1wnjA13 LEU 61 HB3 0.29 -0.05 -0.01 -0.04 1.64 1.84 1wnjA13 LEU 61 HG 0.19 0.11 0.11 -0.04 1.64 2.01 1wnjA13 LEU 61 HD13 0.21 0.00 0.13 -0.04 0.93 1.23 1wnjA13 LEU 61 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.71 1wnjA13 PHE 62 H 0.49 0.38 0.35 -0.55 8.34 9.00 1wnjA13 PHE 62 HA 0.28 0.19 1.04 -0.75 4.62 5.38 1wnjA13 PHE 62 HB2 0.40 0.04 0.10 -0.04 3.15 3.65 1wnjA13 PHE 62 HB3 0.34 0.07 0.11 -0.04 3.06 3.54 1wnjA13 PHE 62 HD2 0.22 -0.04 -0.23 -0.04 7.28 7.18 1wnjA13 PHE 62 HE2 -0.05 -0.00 -0.13 -0.04 7.38 7.16 1wnjA13 PHE 62 HZ 0.04 -0.08 -0.09 -0.04 7.32 7.15 1wnjA13 ALA 63 H 0.43 0.81 0.43 -0.55 8.40 9.53 1wnjA13 ALA 63 HA 0.28 0.02 0.78 -0.75 4.34 4.67 1wnjA13 ALA 63 HB3 0.50 0.02 0.01 -0.04 1.41 1.90 1wnjA13 PHE 64 H 0.37 0.73 0.29 -0.55 8.34 9.17 1wnjA13 PHE 64 HA 0.30 0.28 0.93 -0.75 4.62 5.37 1wnjA13 PHE 64 HB2 0.43 0.00 -0.24 -0.04 3.15 3.30 1wnjA13 PHE 64 HB3 0.02 -0.08 -0.03 -0.04 3.06 2.93 1wnjA13 PHE 64 HD2 0.24 -0.04 -0.14 -0.04 7.28 7.30 1wnjA13 PHE 64 HE2 0.12 0.09 -0.10 -0.04 7.38 7.45 1wnjA13 PHE 64 HZ -0.42 0.12 -0.10 -0.04 7.32 6.87 1wnjA13 VAL 65 H 0.07 0.51 0.30 -0.55 8.24 8.57 1wnjA13 VAL 65 HA 0.10 0.27 1.12 -0.75 4.13 4.87 1wnjA13 VAL 65 HB 0.09 -0.01 0.07 -0.04 2.12 2.22 1wnjA13 VAL 65 HG13 0.16 0.01 -0.15 -0.04 0.97 0.96 1wnjA13 VAL 65 HG23 0.27 -0.04 -0.18 -0.04 0.95 0.96 1wnjA13 ARG 66 H 0.01 0.66 0.34 -0.55 8.46 8.92 1wnjA13 ARG 66 HA -0.19 -0.01 0.82 -0.75 4.34 4.20 1wnjA13 ARG 66 HB2 0.08 0.15 0.19 -0.04 1.90 2.27 1wnjA13 ARG 66 HB3 -0.03 -0.04 0.26 -0.04 1.80 1.95 1wnjA13 ARG 66 HG2 -0.77 -0.11 0.00 -0.04 1.67 0.75 1wnjA13 ARG 66 HG3 -0.04 0.17 0.06 -0.04 1.67 1.81 1wnjA13 ARG 66 HD2 -0.19 -0.06 -0.49 -0.04 3.22 2.44 1wnjA13 ARG 66 HD3 -0.27 -0.03 -0.07 -0.04 3.22 2.81 1wnjA13 PHE 67 H -0.13 0.47 0.37 -0.55 8.34 8.50 1wnjA13 PHE 67 HA -0.13 0.08 0.69 -0.75 4.62 4.51 1wnjA13 PHE 67 HB2 -0.10 -0.04 -0.10 -0.04 3.15 2.86 1wnjA13 PHE 67 HB3 -0.10 0.17 0.04 -0.04 3.06 3.13 1wnjA13 PHE 67 HD2 -0.11 0.01 -0.18 -0.04 7.28 6.96 1wnjA13 PHE 67 HE2 -0.14 -0.02 -0.08 -0.04 7.38 7.11 1wnjA13 PHE 67 HZ -0.12 -0.09 -0.04 -0.04 7.32 7.03 1wnjA13 THR 68 H -0.90 0.16 0.12 -0.55 8.28 7.12 1wnjA13 THR 68 HA -0.14 0.10 0.77 -0.75 4.39 4.37 1wnjA13 THR 68 HB -0.34 -0.08 0.12 -0.04 4.32 3.98 1wnjA13 THR 68 HG23 -0.14 0.03 -0.04 -0.04 1.22 1.04 1wnjA13 THR 69 H -0.04 0.25 -0.01 -0.55 8.28 7.94 1wnjA13 THR 69 HA -0.01 0.05 0.59 -0.75 4.39 4.27 1wnjA13 THR 69 HB 0.06 0.08 -0.14 -0.04 4.32 4.28 1wnjA13 THR 69 HG23 0.05 0.04 -0.08 -0.04 1.22 1.19 1wnjA13 GLY 70 H -0.02 0.03 0.09 -0.55 8.43 7.99 1wnjA13 GLY 70 HA2 -0.05 -0.04 0.30 -0.51 4.01 3.72 1wnjA13 GLY 70 HA3 -0.04 0.26 0.60 -0.51 4.01 4.32 1wnjA13 ASP 71 H -0.06 0.23 0.17 -0.55 8.40 8.19 1wnjA13 ASP 71 HA -0.04 0.18 0.80 -0.75 4.63 4.80 1wnjA13 ASP 71 HB2 -0.06 -0.04 0.06 -0.04 2.71 2.63 1wnjA13 ASP 71 HB3 -0.04 0.04 0.05 -0.04 2.70 2.71 1wnjA13 ALA 72 H -0.03 0.43 0.23 -0.55 8.40 8.49 1wnjA13 ALA 72 HA -0.03 0.07 0.37 -0.75 4.34 4.00 1wnjA13 ALA 72 HB3 -0.02 0.06 0.07 -0.04 1.41 1.48 1wnjA13 MET 73 H -0.02 0.16 0.13 -0.55 8.47 8.19 1wnjA13 MET 73 HA -0.02 0.10 0.51 -0.75 4.52 4.37 1wnjA13 MET 73 HB2 -0.01 0.00 0.08 -0.04 2.15 2.18 1wnjA13 MET 73 HB3 -0.01 0.01 0.14 -0.04 2.03 2.13 1wnjA13 MET 73 HG2 -0.01 0.03 0.02 -0.04 2.63 2.63 1wnjA13 MET 73 HG3 -0.01 -0.04 0.04 -0.04 2.56 2.50 1wnjA13 MET 73 HE3 -0.01 0.00 0.01 -0.04 2.10 2.07 1wnjA13 SER 74 H -0.02 0.10 -0.53 -0.55 8.46 7.47 1wnjA13 SER 74 HA -0.02 0.12 0.67 -0.75 4.49 4.51 1wnjA13 SER 74 HB2 -0.01 0.06 -0.04 -0.04 3.95 3.91 1wnjA13 SER 74 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1wnjA13 LYS 75 H -0.02 0.06 0.10 -0.55 8.42 8.01 1wnjA13 LYS 75 HA -0.04 0.08 0.46 -0.75 4.32 4.06 1wnjA13 LYS 75 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 1wnjA13 LYS 75 HB3 -0.05 0.13 0.06 -0.04 1.79 1.89 1wnjA13 LYS 75 HG2 -0.04 0.01 0.04 -0.04 1.46 1.42 1wnjA13 LYS 75 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.41 1wnjA13 LYS 75 HD2 -0.05 0.05 0.03 -0.04 1.69 1.68 1wnjA13 LYS 75 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1wnjA13 LYS 75 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 1wnjA13 LYS 75 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 1wnjA13 ARG 76 H -0.06 0.22 0.20 -0.55 8.46 8.27 1wnjA13 ARG 76 HA -0.04 0.14 0.73 -0.75 4.34 4.42 1wnjA13 ARG 76 HB2 -0.06 -0.02 -0.12 -0.04 1.90 1.67 1wnjA13 ARG 76 HB3 -0.04 0.09 -0.02 -0.04 1.80 1.79 1wnjA13 ARG 76 HG2 -0.04 -0.05 -0.38 -0.04 1.67 1.16 1wnjA13 ARG 76 HG3 -0.04 0.04 -0.64 -0.04 1.67 0.99 1wnjA13 ARG 76 HD2 -0.02 0.05 -0.07 -0.04 3.22 3.13 1wnjA13 ARG 76 HD3 -0.02 0.00 -0.18 -0.04 3.22 2.98 1wnjA13 SER 77 H -0.06 0.36 0.18 -0.55 8.46 8.38 1wnjA13 SER 77 HA -0.20 0.21 0.74 -0.75 4.49 4.49 1wnjA13 SER 77 HB2 -0.14 0.02 -0.13 -0.04 3.95 3.67 1wnjA13 SER 77 HB3 -0.12 -0.04 0.03 -0.04 3.93 3.75 1wnjA13 LYS 78 H -0.28 0.74 0.17 -0.55 8.42 8.49 1wnjA13 LYS 78 HA -0.07 0.09 0.60 -0.75 4.32 4.18 1wnjA13 LYS 78 HB2 0.02 -0.09 -0.07 -0.04 1.87 1.69 1wnjA13 LYS 78 HB3 0.02 0.00 -0.04 -0.04 1.79 1.73 1wnjA13 LYS 78 HG2 0.00 -0.00 0.11 -0.04 1.46 1.53 1wnjA13 LYS 78 HG3 -0.03 0.07 -0.22 -0.04 1.46 1.25 1wnjA13 LYS 78 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 1wnjA13 LYS 78 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.53 1wnjA13 LYS 78 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.89 1wnjA13 LYS 78 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.94 1wnjA13 PHE 79 H 0.20 0.15 0.13 -0.55 8.34 8.27 1wnjA13 PHE 79 HA 0.00 0.18 0.91 -0.75 4.62 4.96 1wnjA13 PHE 79 HB2 0.35 -0.06 0.22 -0.04 3.15 3.62 1wnjA13 PHE 79 HB3 -0.11 0.00 0.02 -0.04 3.06 2.93 1wnjA13 PHE 79 HD2 -0.12 -0.05 -0.09 -0.04 7.28 6.97 1wnjA13 PHE 79 HE2 -0.02 0.14 -0.05 -0.04 7.38 7.41 1wnjA13 PHE 79 HZ -0.01 0.03 0.01 -0.04 7.32 7.30 1wnjA13 ALA 80 H 0.14 0.59 0.34 -0.55 8.40 8.93 1wnjA13 ALA 80 HA 0.26 0.35 0.90 -0.75 4.34 5.10 1wnjA13 ALA 80 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 1wnjA13 LEU 81 H 0.47 0.58 0.35 -0.55 8.37 9.21 1wnjA13 LEU 81 HA 0.45 0.22 0.97 -0.75 4.35 5.24 1wnjA13 LEU 81 HB2 0.19 0.04 0.03 -0.04 1.64 1.87 1wnjA13 LEU 81 HB3 0.36 -0.04 0.12 -0.04 1.64 2.04 1wnjA13 LEU 81 HG 0.06 -0.01 -0.09 -0.04 1.64 1.55 1wnjA13 LEU 81 HD13 0.29 -0.02 -0.24 -0.04 0.93 0.91 1wnjA13 LEU 81 HD23 0.42 0.02 0.02 -0.04 0.89 1.31 1wnjA13 ILE 82 H 0.35 0.72 0.30 -0.55 8.25 9.07 1wnjA13 ILE 82 HA 0.23 0.19 0.83 -0.75 4.18 4.68 1wnjA13 ILE 82 HB 0.31 -0.06 -0.01 -0.04 1.89 2.09 1wnjA13 ILE 82 HG12 -0.05 -0.01 -0.16 -0.04 1.49 1.23 1wnjA13 ILE 82 HG13 0.13 -0.00 -0.46 -0.04 1.21 0.84 1wnjA13 ILE 82 HG23 0.23 -0.02 -0.26 -0.04 0.93 0.84 1wnjA13 ILE 82 HD13 0.06 0.01 -0.15 -0.04 0.88 0.76 1wnjA13 THR 83 H 0.13 0.52 0.33 -0.55 8.28 8.71 1wnjA13 THR 83 HA -0.20 0.17 1.06 -0.75 4.39 4.67 1wnjA13 THR 83 HB -0.18 -0.07 0.16 -0.04 4.32 4.19 1wnjA13 THR 83 HG23 -1.24 0.02 0.00 -0.04 1.22 -0.04 1wnjA13 TRP 84 H 0.08 0.73 0.25 -0.55 7.97 8.48 1wnjA13 TRP 84 HA 0.02 0.17 0.80 -0.75 4.62 4.86 1wnjA13 TRP 84 HB2 0.07 -0.02 -0.05 -0.04 3.23 3.19 1wnjA13 TRP 84 HB3 0.01 -0.07 0.14 -0.04 3.23 3.26 1wnjA13 TRP 84 HD1 -0.00 -0.07 -0.05 -0.04 7.22 7.05 1wnjA13 TRP 84 HE1 -0.00 0.26 -0.15 -0.04 10.20 10.27 1wnjA13 TRP 84 HE3 0.07 -0.02 -0.21 -0.04 7.59 7.39 1wnjA13 TRP 84 HZ2 0.00 0.16 -0.03 -0.04 7.44 7.54 1wnjA13 TRP 84 HZ3 0.04 -0.06 -0.43 -0.04 7.13 6.63 1wnjA13 TRP 84 HH2 0.02 -0.10 -0.46 -0.04 7.19 6.61 1wnjA13 ILE 85 H -0.86 0.78 0.16 -0.55 8.25 7.78 1wnjA13 ILE 85 HA -0.50 0.05 0.73 -0.75 4.18 3.71 1wnjA13 ILE 85 HB -0.30 -0.02 0.08 -0.04 1.89 1.61 1wnjA13 ILE 85 HG12 -0.26 -0.05 -0.51 -0.04 1.49 0.62 1wnjA13 ILE 85 HG13 -0.18 -0.02 -0.10 -0.04 1.21 0.87 1wnjA13 ILE 85 HG23 -0.19 0.02 -0.04 -0.04 0.93 0.68 1wnjA13 ILE 85 HD13 -0.22 0.02 -0.03 -0.04 0.88 0.61 1wnjA13 GLY 86 H -0.93 0.25 -0.08 -0.55 8.43 7.12 1wnjA13 GLY 86 HA2 -0.87 0.01 0.46 -0.51 4.01 3.09 1wnjA13 GLY 86 HA3 -0.14 0.17 0.36 -0.51 4.01 3.89 1wnjA13 GLU 87 H -0.10 0.33 0.35 -0.55 8.60 8.62 1wnjA13 GLU 87 HA -0.10 0.10 0.36 -0.75 4.29 3.89 1wnjA13 GLU 87 HB2 -0.03 0.07 0.24 -0.04 2.09 2.33 1wnjA13 GLU 87 HB3 0.00 -0.06 0.16 -0.04 1.99 2.06 1wnjA13 GLU 87 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 1wnjA13 GLU 87 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 1wnjA13 ASN 88 H -0.02 0.01 -0.45 -0.55 8.53 7.53 1wnjA13 ASN 88 HA -0.01 0.08 0.41 -0.75 4.76 4.48 1wnjA13 ASN 88 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 1wnjA13 ASN 88 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.72 1wnjA13 ASN 88 HD21 0.05 -0.05 -0.07 -0.04 7.03 6.92 1wnjA13 ASN 88 HD22 0.04 -0.00 -0.03 -0.04 7.74 7.70 1wnjA13 VAL 89 H -0.06 0.30 -0.08 -0.55 8.24 7.85 1wnjA13 VAL 89 HA -0.02 -0.06 0.43 -0.75 4.13 3.73 1wnjA13 VAL 89 HB -0.03 0.06 0.03 -0.04 2.12 2.14 1wnjA13 VAL 89 HG13 -0.13 0.01 -0.02 -0.04 0.97 0.78 1wnjA13 VAL 89 HG23 -0.03 -0.04 -0.13 -0.04 0.95 0.70 1wnjA13 SER 90 H -0.02 0.15 0.25 -0.55 8.46 8.29 1wnjA13 SER 90 HA -0.04 0.17 0.64 -0.75 4.49 4.51 1wnjA13 SER 90 HB2 -0.02 0.23 -0.20 -0.04 3.95 3.91 1wnjA13 SER 90 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.86 1wnjA13 GLY 91 H -0.02 0.20 0.15 -0.55 8.43 8.21 1wnjA13 GLY 91 HA2 -0.01 0.12 0.34 -0.51 4.01 3.95 1wnjA13 GLY 91 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 1wnjA13 LEU 92 H -0.01 0.20 0.19 -0.55 8.37 8.21 1wnjA13 LEU 92 HA -0.00 0.07 0.33 -0.75 4.35 3.99 1wnjA13 LEU 92 HB2 -0.00 0.03 0.16 -0.04 1.64 1.79 1wnjA13 LEU 92 HB3 -0.00 0.03 0.12 -0.04 1.64 1.74 1wnjA13 LEU 92 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 1wnjA13 LEU 92 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1wnjA13 LEU 92 HD23 0.00 0.02 -0.14 -0.04 0.89 0.72 1wnjA13 GLN 93 H -0.01 0.16 -0.21 -0.55 8.47 7.86 1wnjA13 GLN 93 HA -0.02 0.07 0.37 -0.75 4.36 4.02 1wnjA13 GLN 93 HB2 -0.02 0.10 0.02 -0.04 2.15 2.21 1wnjA13 GLN 93 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 1wnjA13 GLN 93 HG2 -0.00 0.01 0.03 -0.04 2.40 2.40 1wnjA13 GLN 93 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.36 1wnjA13 GLN 93 HE21 -0.00 0.01 0.02 -0.04 6.97 6.97 1wnjA13 GLN 93 HE22 -0.00 0.00 0.06 -0.04 7.69 7.71 1wnjA13 ARG 94 H -0.02 0.32 -0.53 -0.55 8.46 7.68 1wnjA13 ARG 94 HA -0.05 0.12 0.58 -0.75 4.34 4.24 1wnjA13 ARG 94 HB2 -0.06 0.07 -0.28 -0.04 1.90 1.60 1wnjA13 ARG 94 HB3 -0.03 -0.02 -0.07 -0.04 1.80 1.63 1wnjA13 ARG 94 HG2 -0.07 -0.04 -0.06 -0.04 1.67 1.47 1wnjA13 ARG 94 HG3 -0.08 0.14 -0.08 -0.04 1.67 1.61 1wnjA13 ARG 94 HD2 -0.02 -0.03 -0.29 -0.04 3.22 2.83 1wnjA13 ARG 94 HD3 -0.04 -0.00 -0.15 -0.04 3.22 2.99 1wnjA13 ALA 95 H -0.01 0.57 -0.07 -0.55 8.40 8.34 1wnjA13 ALA 95 HA 0.00 0.04 0.22 -0.75 4.34 3.85 1wnjA13 ALA 95 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1wnjA13 LYS 96 H 0.00 0.56 -0.36 -0.55 8.42 8.07 1wnjA13 LYS 96 HA 0.03 -0.01 0.37 -0.75 4.32 3.94 1wnjA13 LYS 96 HB2 -0.01 0.19 0.04 -0.04 1.87 2.05 1wnjA13 LYS 96 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.65 1wnjA13 LYS 96 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 1wnjA13 LYS 96 HG3 0.00 0.06 0.01 -0.04 1.46 1.50 1wnjA13 LYS 96 HD2 -0.01 -0.06 -0.13 -0.04 1.69 1.44 1wnjA13 LYS 96 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 1wnjA13 LYS 96 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1wnjA13 LYS 96 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1wnjA13 THR 97 H 0.05 0.54 -0.36 -0.55 8.28 7.97 1wnjA13 THR 97 HA 0.30 -0.06 0.22 -0.75 4.39 4.10 1wnjA13 THR 97 HB 0.04 0.10 0.04 -0.04 4.32 4.46 1wnjA13 THR 97 HG23 0.11 -0.01 -0.06 -0.04 1.22 1.23 1wnjA13 GLY 98 H 0.05 0.53 -0.31 -0.55 8.43 8.15 1wnjA13 GLY 98 HA2 0.06 0.09 0.41 -0.51 4.01 4.06 1wnjA13 GLY 98 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 1wnjA13 THR 99 H 0.05 0.35 -0.22 -0.55 8.28 7.92 1wnjA13 THR 99 HA 0.03 0.02 0.60 -0.75 4.39 4.28 1wnjA13 THR 99 HB 0.03 0.07 0.10 -0.04 4.32 4.48 1wnjA13 THR 99 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 1wnjA13 ASP 100 H 0.09 0.54 0.08 -0.55 8.40 8.56 1wnjA13 ASP 100 HA 0.04 0.07 0.51 -0.75 4.63 4.50 1wnjA13 ASP 100 HB2 0.15 0.04 -0.14 -0.04 2.71 2.72 1wnjA13 ASP 100 HB3 0.18 -0.06 -0.08 -0.04 2.70 2.70 1wnjA13 LYS 101 H 0.14 0.66 0.04 -0.55 8.42 8.71 1wnjA13 LYS 101 HA 0.15 -0.03 0.34 -0.75 4.32 4.02 1wnjA13 LYS 101 HB2 0.12 0.18 0.06 -0.04 1.87 2.19 1wnjA13 LYS 101 HB3 0.12 -0.00 -0.04 -0.04 1.79 1.83 1wnjA13 LYS 101 HG2 0.36 -0.07 -0.01 -0.04 1.46 1.69 1wnjA13 LYS 101 HG3 0.32 0.04 0.06 -0.04 1.46 1.84 1wnjA13 LYS 101 HD2 0.16 -0.00 -0.07 -0.04 1.69 1.74 1wnjA13 LYS 101 HD3 0.15 -0.05 -0.08 -0.04 1.68 1.66 1wnjA13 LYS 101 HE2 0.09 -0.09 -0.16 -0.04 2.99 2.78 1wnjA13 LYS 101 HE3 0.11 0.19 -0.06 -0.04 2.99 3.19 1wnjA13 THR 102 H 0.03 0.15 -0.66 -0.55 8.28 7.26 1wnjA13 THR 102 HA -0.00 0.11 0.32 -0.75 4.39 4.07 1wnjA13 THR 102 HB 0.02 0.00 -0.03 -0.04 4.32 4.27 1wnjA13 THR 102 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1wnjA13 LEU 103 H -0.06 0.38 -0.32 -0.55 8.37 7.83 1wnjA13 LEU 103 HA -0.12 0.05 0.23 -0.75 4.35 3.76 1wnjA13 LEU 103 HB2 -0.16 0.14 0.16 -0.04 1.64 1.74 1wnjA13 LEU 103 HB3 -0.22 -0.03 -0.11 -0.04 1.64 1.23 1wnjA13 LEU 103 HG -0.05 0.06 0.01 -0.04 1.64 1.62 1wnjA13 LEU 103 HD13 -0.08 0.03 -0.07 -0.04 0.93 0.76 1wnjA13 LEU 103 HD23 -0.09 -0.02 -0.31 -0.04 0.89 0.44 1wnjA13 VAL 104 H -0.20 0.39 -0.04 -0.55 8.24 7.84 1wnjA13 VAL 104 HA -0.41 -0.01 0.39 -0.75 4.13 3.34 1wnjA13 VAL 104 HB -0.42 -0.04 0.01 -0.04 2.12 1.63 1wnjA13 VAL 104 HG13 -0.09 0.07 -0.05 -0.04 0.97 0.86 1wnjA13 VAL 104 HG23 -0.15 0.00 -0.09 -0.04 0.95 0.68 1wnjA13 LYS 105 H -0.13 0.39 -0.68 -0.55 8.42 7.44 1wnjA13 LYS 105 HA -0.30 -0.02 0.20 -0.75 4.32 3.45 1wnjA13 LYS 105 HB2 -0.10 -0.01 -0.03 -0.04 1.87 1.69 1wnjA13 LYS 105 HB3 -0.05 0.09 0.12 -0.04 1.79 1.91 1wnjA13 LYS 105 HG2 0.01 -0.05 -0.15 -0.04 1.46 1.23 1wnjA13 LYS 105 HG3 0.08 -0.01 -0.10 -0.04 1.46 1.38 1wnjA13 LYS 105 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.62 1wnjA13 LYS 105 HD3 -0.04 -0.00 -0.50 -0.04 1.68 1.10 1wnjA13 LYS 105 HE2 0.02 -0.04 -0.09 -0.04 2.99 2.84 1wnjA13 LYS 105 HE3 0.06 -0.01 -0.11 -0.04 2.99 2.89 1wnjA13 GLU 106 H -0.14 0.47 -0.15 -0.55 8.60 8.23 1wnjA13 GLU 106 HA -0.11 0.01 0.36 -0.75 4.29 3.80 1wnjA13 GLU 106 HB2 -0.17 0.08 0.06 -0.04 2.09 2.03 1wnjA13 GLU 106 HB3 -0.13 -0.10 0.03 -0.04 1.99 1.76 1wnjA13 GLU 106 HG2 -0.07 -0.03 0.02 -0.04 2.34 2.21 1wnjA13 GLU 106 HG3 -0.09 0.26 0.06 -0.04 2.34 2.53 1wnjA13 VAL 107 H -0.30 0.32 -0.56 -0.55 8.24 7.15 1wnjA13 VAL 107 HA -0.41 0.06 0.67 -0.75 4.13 3.70 1wnjA13 VAL 107 HB -0.56 0.14 0.09 -0.04 2.12 1.75 1wnjA13 VAL 107 HG13 -0.63 -0.01 -0.24 -0.04 0.97 0.04 1wnjA13 VAL 107 HG23 -0.40 -0.02 -0.13 -0.04 0.95 0.35 1wnjA13 VAL 108 H -0.36 0.64 0.06 -0.55 8.24 8.04 1wnjA13 VAL 108 HA -0.19 0.05 0.24 -0.75 4.13 3.48 1wnjA13 VAL 108 HB -0.38 0.08 -0.12 -0.04 2.12 1.67 1wnjA13 VAL 108 HG13 -0.23 -0.01 -0.11 -0.04 0.97 0.58 1wnjA13 VAL 108 HG23 -0.42 -0.03 -0.11 -0.04 0.95 0.35 1wnjA13 GLN 109 H -0.11 0.25 -0.64 -0.55 8.47 7.42 1wnjA13 GLN 109 HA 0.19 0.02 0.17 -0.75 4.36 3.98 1wnjA13 GLN 109 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.12 1wnjA13 GLN 109 HB3 0.10 -0.05 0.02 -0.04 2.02 2.04 1wnjA13 GLN 109 HG2 0.04 -0.02 -0.10 -0.04 2.40 2.27 1wnjA13 GLN 109 HG3 -0.04 0.10 -0.04 -0.04 2.39 2.36 1wnjA13 GLN 109 HE21 -0.02 0.06 -0.00 -0.04 6.97 6.96 1wnjA13 GLN 109 HE22 0.00 -0.06 -0.02 -0.04 7.69 7.57 1wnjA13 ASN 110 H 0.21 0.11 -0.49 -0.55 8.53 7.82 1wnjA13 ASN 110 HA 0.19 0.12 0.64 -0.75 4.76 4.95 1wnjA13 ASN 110 HB2 0.16 -0.05 0.03 -0.04 2.88 2.99 1wnjA13 ASN 110 HB3 0.09 0.00 0.11 -0.04 2.79 2.94 1wnjA13 ASN 110 HD21 -0.48 0.00 0.06 -0.04 7.03 6.58 1wnjA13 ASN 110 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.70 1wnjA13 PHE 111 H 0.51 0.55 -0.23 -0.55 8.34 8.62 1wnjA13 PHE 111 HA 0.45 0.01 0.59 -0.75 4.62 4.91 1wnjA13 PHE 111 HB2 0.40 -0.09 0.02 -0.04 3.15 3.44 1wnjA13 PHE 111 HB3 0.41 0.09 -0.18 -0.04 3.06 3.34 1wnjA13 PHE 111 HD2 0.20 0.07 -0.13 -0.04 7.28 7.38 1wnjA13 PHE 111 HE2 0.12 -0.08 -0.27 -0.04 7.38 7.11 1wnjA13 PHE 111 HZ 0.10 -0.05 -0.16 -0.04 7.32 7.16 1wnjA13 ALA 112 H 0.17 0.37 0.24 -0.55 8.40 8.63 1wnjA13 ALA 112 HA -0.18 0.18 0.92 -0.75 4.34 4.51 1wnjA13 ALA 112 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1wnjA13 LYS 113 H -0.04 0.35 0.32 -0.55 8.42 8.50 1wnjA13 LYS 113 HA -0.18 0.13 0.65 -0.75 4.32 4.16 1wnjA13 LYS 113 HB2 -0.03 0.00 -0.02 -0.04 1.87 1.78 1wnjA13 LYS 113 HB3 -0.00 -0.01 0.17 -0.04 1.79 1.91 1wnjA13 LYS 113 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1wnjA13 LYS 113 HG3 -0.10 0.06 0.11 -0.04 1.46 1.50 1wnjA13 LYS 113 HD2 -0.10 -0.18 -0.51 -0.04 1.69 0.86 1wnjA13 LYS 113 HD3 -0.05 0.07 -0.09 -0.04 1.68 1.56 1wnjA13 LYS 113 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.85 1wnjA13 LYS 113 HE3 -0.05 -0.06 -0.00 -0.04 2.99 2.83 1wnjA13 GLU 114 H 0.13 0.18 0.20 -0.55 8.60 8.56 1wnjA13 GLU 114 HA 0.31 0.13 1.02 -0.75 4.29 4.99 1wnjA13 GLU 114 HB2 0.24 0.11 0.14 -0.04 2.09 2.54 1wnjA13 GLU 114 HB3 0.43 -0.03 -0.05 -0.04 1.99 2.30 1wnjA13 GLU 114 HG2 0.15 -0.05 0.03 -0.04 2.34 2.42 1wnjA13 GLU 114 HG3 0.12 -0.02 -0.23 -0.04 2.34 2.17 1wnjA13 PHE 115 H 0.25 0.68 0.41 -0.55 8.34 9.13 1wnjA13 PHE 115 HA 0.01 0.13 0.68 -0.75 4.62 4.69 1wnjA13 PHE 115 HB2 -0.04 0.02 -0.28 -0.04 3.15 2.82 1wnjA13 PHE 115 HB3 0.01 -0.08 -0.07 -0.04 3.06 2.87 1wnjA13 PHE 115 HD2 -0.08 0.01 -0.20 -0.04 7.28 6.97 1wnjA13 PHE 115 HE2 -0.11 -0.00 -0.02 -0.04 7.38 7.21 1wnjA13 PHE 115 HZ -0.25 -0.04 -0.02 -0.04 7.32 6.96 1wnjA13 VAL 116 H 0.18 0.26 0.14 -0.55 8.24 8.27 1wnjA13 VAL 116 HA 0.11 0.23 1.03 -0.75 4.13 4.74 1wnjA13 VAL 116 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1wnjA13 VAL 116 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 1wnjA13 VAL 116 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1wnjA13 ILE 117 H 0.08 0.77 0.34 -0.55 8.25 8.89 1wnjA13 ILE 117 HA 0.18 0.07 0.78 -0.75 4.18 4.46 1wnjA13 ILE 117 HB 0.28 0.04 -0.04 -0.04 1.89 2.13 1wnjA13 ILE 117 HG12 0.00 0.24 -0.25 -0.04 1.49 1.45 1wnjA13 ILE 117 HG13 0.27 0.07 -0.40 -0.04 1.21 1.12 1wnjA13 ILE 117 HG23 0.43 -0.05 -0.29 -0.04 0.93 0.97 1wnjA13 ILE 117 HD13 -0.27 -0.01 -0.24 -0.04 0.88 0.32 1wnjA13 SER 118 H 0.04 0.08 0.16 -0.55 8.46 8.19 1wnjA13 SER 118 HA -0.89 0.21 0.60 -0.75 4.49 3.66 1wnjA13 SER 118 HB2 -0.20 -0.06 0.12 -0.04 3.95 3.77 1wnjA13 SER 118 HB3 -0.24 0.20 -0.16 -0.04 3.93 3.69 1wnjA13 ASP 119 H 0.25 0.16 0.15 -0.55 8.40 8.41 1wnjA13 ASP 119 HA 0.28 0.24 0.82 -0.75 4.63 5.22 1wnjA13 ASP 119 HB2 0.08 0.16 -0.13 -0.04 2.71 2.78 1wnjA13 ASP 119 HB3 0.10 -0.18 0.07 -0.04 2.70 2.65 1wnjA13 ARG 120 H 0.15 0.22 0.17 -0.55 8.46 8.44 1wnjA13 ARG 120 HA 0.06 0.17 0.48 -0.75 4.34 4.30 1wnjA13 ARG 120 HB2 -0.00 0.11 0.11 -0.04 1.90 2.09 1wnjA13 ARG 120 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 1wnjA13 ARG 120 HG2 -0.00 -0.03 -0.17 -0.04 1.67 1.42 1wnjA13 ARG 120 HG3 -0.04 0.05 0.04 -0.04 1.67 1.68 1wnjA13 ARG 120 HD2 -0.05 0.09 -0.01 -0.04 3.22 3.21 1wnjA13 ARG 120 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1wnjA13 LYS 121 H 0.05 0.07 -0.09 -0.55 8.42 7.90 1wnjA13 LYS 121 HA -0.02 0.11 0.48 -0.75 4.32 4.14 1wnjA13 LYS 121 HB2 -0.05 -0.04 0.06 -0.04 1.87 1.80 1wnjA13 LYS 121 HB3 -0.15 0.08 -0.00 -0.04 1.79 1.67 1wnjA13 LYS 121 HG2 -0.04 0.04 0.04 -0.04 1.46 1.46 1wnjA13 LYS 121 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.43 1wnjA13 LYS 121 HD2 -0.05 0.01 0.01 -0.04 1.69 1.63 1wnjA13 LYS 121 HD3 -0.08 0.03 0.01 -0.04 1.68 1.60 1wnjA13 LYS 121 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1wnjA13 LYS 121 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1wnjA13 GLU 122 H 0.08 -0.04 -0.33 -0.55 8.60 7.77 1wnjA13 GLU 122 HA 0.20 0.10 0.35 -0.75 4.29 4.19 1wnjA13 GLU 122 HB2 0.12 -0.03 0.11 -0.04 2.09 2.26 1wnjA13 GLU 122 HB3 0.22 -0.08 0.14 -0.04 1.99 2.23 1wnjA13 GLU 122 HG2 0.21 -0.18 0.16 -0.04 2.34 2.48 1wnjA13 GLU 122 HG3 0.39 0.10 0.08 -0.04 2.34 2.87 1wnjA13 LEU 123 H 0.19 0.19 -0.59 -0.55 8.37 7.62 1wnjA13 LEU 123 HA 0.11 0.07 0.40 -0.75 4.35 4.17 1wnjA13 LEU 123 HB2 0.25 0.03 -0.00 -0.04 1.64 1.87 1wnjA13 LEU 123 HB3 0.09 0.14 0.09 -0.04 1.64 1.91 1wnjA13 LEU 123 HG -0.02 0.04 -0.11 -0.04 1.64 1.52 1wnjA13 LEU 123 HD13 -0.04 -0.03 -0.21 -0.04 0.93 0.61 1wnjA13 LEU 123 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.92 1wnjA13 GLU 124 H 0.19 0.33 -0.23 -0.55 8.60 8.34 1wnjA13 GLU 124 HA 0.14 -0.02 0.41 -0.75 4.29 4.08 1wnjA13 GLU 124 HB2 0.18 0.13 0.18 -0.04 2.09 2.54 1wnjA13 GLU 124 HB3 0.11 -0.15 0.04 -0.04 1.99 1.96 1wnjA13 GLU 124 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 1wnjA13 GLU 124 HG3 0.05 0.12 0.14 -0.04 2.34 2.60 1wnjA13 GLU 125 H -0.01 0.17 0.20 -0.55 8.60 8.42 1wnjA13 GLU 125 HA -0.28 0.13 0.23 -0.75 4.29 3.61 1wnjA13 GLU 125 HB2 -0.24 -0.05 0.12 -0.04 2.09 1.88 1wnjA13 GLU 125 HB3 -0.20 0.05 0.01 -0.04 1.99 1.80 1wnjA13 GLU 125 HG2 -1.15 0.10 0.05 -0.04 2.34 1.30 1wnjA13 GLU 125 HG3 -1.39 -0.04 0.03 -0.04 2.34 0.90 1wnjA13 ASP 126 H 0.04 0.07 -0.32 -0.55 8.40 7.64 1wnjA13 ASP 126 HA 0.01 0.10 0.26 -0.75 4.63 4.25 1wnjA13 ASP 126 HB2 0.04 -0.01 0.08 -0.04 2.71 2.77 1wnjA13 ASP 126 HB3 0.10 0.01 0.03 -0.04 2.70 2.80 1wnjA13 PHE 127 H 0.35 0.26 -0.14 -0.55 8.34 8.25 1wnjA13 PHE 127 HA 0.02 0.14 0.79 -0.75 4.62 4.82 1wnjA13 PHE 127 HB2 0.03 0.01 0.09 -0.04 3.15 3.23 1wnjA13 PHE 127 HB3 0.02 -0.01 0.05 -0.04 3.06 3.07 1wnjA13 PHE 127 HD2 0.03 -0.02 0.00 -0.04 7.28 7.25 1wnjA13 PHE 127 HE2 0.06 0.02 -0.11 -0.04 7.38 7.31 1wnjA13 PHE 127 HZ 0.12 0.04 0.07 -0.04 7.32 7.51 1wnjA13 ILE 128 H -0.49 0.24 -0.21 -0.55 8.25 7.24 1wnjA13 ILE 128 HA -0.64 0.03 0.38 -0.75 4.18 3.20 1wnjA13 ILE 128 HB -0.42 -0.01 0.06 -0.04 1.89 1.47 1wnjA13 ILE 128 HG12 -1.15 -0.03 -0.04 -0.04 1.49 0.23 1wnjA13 ILE 128 HG13 -0.74 0.10 -0.14 -0.04 1.21 0.39 1wnjA13 ILE 128 HG23 -0.57 0.00 -0.17 -0.04 0.93 0.15 1wnjA13 ILE 128 HD13 -0.56 0.00 -0.18 -0.04 0.88 0.10 1wnjA13 LYS 129 H -0.11 0.64 -0.22 -0.55 8.42 8.17 1wnjA13 LYS 129 HA 0.25 0.05 0.37 -0.75 4.32 4.24 1wnjA13 LYS 129 HB2 0.03 0.17 0.12 -0.04 1.87 2.15 1wnjA13 LYS 129 HB3 0.07 -0.00 -0.01 -0.04 1.79 1.80 1wnjA13 LYS 129 HG2 0.09 0.01 0.02 -0.04 1.46 1.55 1wnjA13 LYS 129 HG3 0.18 -0.01 0.03 -0.04 1.46 1.62 1wnjA13 LYS 129 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.51 1wnjA13 LYS 129 HD3 -0.01 -0.04 -0.20 -0.04 1.68 1.39 1wnjA13 LYS 129 HE2 -0.03 0.02 0.00 -0.04 2.99 2.95 1wnjA13 LYS 129 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.86 1wnjA13 SER 130 H -0.01 0.22 -0.26 -0.55 8.46 7.86 1wnjA13 SER 130 HA 0.03 0.04 0.37 -0.75 4.49 4.17 1wnjA13 SER 130 HB2 0.04 0.02 0.16 -0.04 3.95 4.13 1wnjA13 SER 130 HB3 0.06 0.10 0.16 -0.04 3.93 4.20 1wnjA13 GLU 131 H -0.09 0.60 -0.15 -0.55 8.60 8.42 1wnjA13 GLU 131 HA -0.00 -0.01 0.43 -0.75 4.29 3.96 1wnjA13 GLU 131 HB2 -0.11 0.01 0.07 -0.04 2.09 2.02 1wnjA13 GLU 131 HB3 -0.03 0.09 0.19 -0.04 1.99 2.20 1wnjA13 GLU 131 HG2 0.06 -0.03 -0.01 -0.04 2.34 2.32 1wnjA13 GLU 131 HG3 -0.14 0.04 -0.09 -0.04 2.34 2.11 1wnjA13 LEU 132 H -0.05 0.77 -0.04 -0.55 8.37 8.52 1wnjA13 LEU 132 HA -0.04 0.02 0.28 -0.75 4.35 3.86 1wnjA13 LEU 132 HB2 -0.10 0.10 0.06 -0.04 1.64 1.65 1wnjA13 LEU 132 HB3 -0.08 -0.01 -0.12 -0.04 1.64 1.39 1wnjA13 LEU 132 HG -0.07 0.00 -0.02 -0.04 1.64 1.51 1wnjA13 LEU 132 HD13 -1.14 -0.03 -0.16 -0.04 0.93 -0.44 1wnjA13 LEU 132 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 1wnjA13 LYS 133 H 0.03 0.50 -0.31 -0.55 8.42 8.08 1wnjA13 LYS 133 HA 0.04 -0.01 0.45 -0.75 4.32 4.05 1wnjA13 LYS 133 HB2 0.03 0.07 0.22 -0.04 1.87 2.14 1wnjA13 LYS 133 HB3 0.02 -0.07 -0.00 -0.04 1.79 1.70 1wnjA13 LYS 133 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 1wnjA13 LYS 133 HG3 0.05 0.02 -0.11 -0.04 1.46 1.37 1wnjA13 LYS 133 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1wnjA13 LYS 133 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1wnjA13 LYS 133 HE2 0.01 -0.00 0.05 -0.04 2.99 3.00 1wnjA13 LYS 133 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1wnjA13 LYS 134 H 0.01 0.55 -0.07 -0.55 8.42 8.36 1wnjA13 LYS 134 HA 0.02 0.01 0.49 -0.75 4.32 4.08 1wnjA13 LYS 134 HB2 0.00 0.08 0.19 -0.04 1.87 2.10 1wnjA13 LYS 134 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1wnjA13 LYS 134 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1wnjA13 LYS 134 HG3 0.02 0.25 0.14 -0.04 1.46 1.83 1wnjA13 LYS 134 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1wnjA13 LYS 134 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1wnjA13 LYS 134 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1wnjA13 LYS 134 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1wnjA13 ALA 135 H -0.02 0.55 -0.10 -0.55 8.40 8.29 1wnjA13 ALA 135 HA -0.01 0.00 0.48 -0.75 4.34 4.06 1wnjA13 ALA 135 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.39 1wnjA13 GLY 136 H 0.00 0.30 -1.12 -0.55 8.43 7.07 1wnjA13 GLY 136 HA2 0.00 0.05 0.21 -0.51 4.01 3.76 1wnjA13 GLY 136 HA3 0.00 -0.01 0.25 -0.51 4.01 3.74 1wnjA13 GLY 137 H -0.01 0.09 -0.42 -0.55 8.43 7.54 1wnjA13 GLY 137 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.78 1wnjA13 GLY 137 HA3 -0.02 0.08 0.52 -0.51 4.01 4.08 1wnjA13 ALA 138 H -0.02 0.03 0.01 -0.55 8.40 7.87 1wnjA13 ALA 138 HA -0.16 0.03 0.40 -0.75 4.34 3.86 1wnjA13 ALA 138 HB3 -0.24 0.01 0.04 -0.04 1.41 1.18 1wnjA13 ASN 139 H -0.39 0.16 0.19 -0.55 8.53 7.94 1wnjA13 ASN 139 HA -0.20 0.18 0.88 -0.75 4.76 4.87 1wnjA13 ASN 139 HB2 -0.11 0.12 0.01 -0.04 2.88 2.86 1wnjA13 ASN 139 HB3 -0.14 -0.03 0.10 -0.04 2.79 2.68 1wnjA13 ASN 139 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.94 1wnjA13 ASN 139 HD22 -0.03 -0.04 -0.07 -0.04 7.74 7.57 1wnjA13 TYR 140 H -0.04 0.30 -0.01 -0.55 8.29 7.99 1wnjA13 TYR 140 HA -0.00 0.12 0.80 -0.75 4.56 4.73 1wnjA13 TYR 140 HB2 -0.00 0.01 0.15 -0.04 3.06 3.17 1wnjA13 TYR 140 HB3 -0.00 0.01 0.07 -0.04 2.98 3.01 1wnjA13 TYR 140 HD2 -0.00 0.03 -0.05 -0.04 7.15 7.09 1wnjA13 TYR 140 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 1wnjA13 ASP 141 H 0.04 0.28 0.09 -0.55 8.40 8.26 1wnjA13 ASP 141 HA 0.04 0.16 0.77 -0.75 4.63 4.85 1wnjA13 ASP 141 HB2 -0.00 -0.02 -0.21 -0.04 2.71 2.44 1wnjA13 ASP 141 HB3 -0.00 0.01 -0.10 -0.04 2.70 2.57 1wnjA13 ALA 142 H 0.02 0.32 0.15 -0.55 8.40 8.34 1wnjA13 ALA 142 HA 0.02 0.13 0.64 -0.75 4.34 4.38 1wnjA13 ALA 142 HB3 0.02 0.02 -0.06 -0.04 1.41 1.36 1wnjA13 GLN 143 H 0.01 0.43 0.16 -0.55 8.47 8.52 1wnjA13 GLN 143 HA 0.01 0.08 0.57 -0.75 4.36 4.26 1wnjA13 GLN 143 HB2 0.00 0.01 -0.02 -0.04 2.15 2.10 1wnjA13 GLN 143 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 1wnjA13 GLN 143 HG2 0.00 0.01 0.04 -0.04 2.40 2.41 1wnjA13 GLN 143 HG3 0.01 0.06 -0.37 -0.04 2.39 2.05 1wnjA13 GLN 143 HE21 0.00 -0.05 -0.20 -0.04 6.97 6.69 1wnjA13 GLN 143 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.59 1wnjA13 THR 144 H 0.00 0.10 0.10 -0.55 8.28 7.93 1wnjA13 THR 144 HA 0.00 0.03 0.36 -0.75 4.39 4.03 1wnjA13 THR 144 HB 0.00 0.10 0.44 -0.04 4.32 4.82 1wnjA13 THR 144 HG23 0.00 -0.01 0.07 -0.04 1.22 1.25 1wnjA13 GLU 145 H 0.00 0.38 0.02 -0.55 8.60 8.45 1wnjA13 GLU 145 HA 0.00 0.24 0.47 -0.75 4.29 4.25 1wnjA13 GLU 145 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 1wnjA13 GLU 145 HB3 0.00 0.05 0.02 -0.04 1.99 2.03 1wnjA13 GLU 145 HG2 0.01 0.09 -0.16 -0.04 2.34 2.23 1wnjA13 GLU 145 HG3 0.01 -0.14 -0.43 -0.04 2.34 1.74