============================================================================= 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 6.983 -2.037 10.403 -99.200 -91.000 TRP 29 1.040 19.655 1.570 2.431 -99.200 -91.000 TRP6 29 1.020 20.448 -0.666 2.037 -99.200 -91.000 PHE 32 1.000 11.407 -7.111 5.276 -99.200 -91.000 TYR 34 0.840 10.175 -13.012 -1.363 -99.200 -91.000 TYR 48 0.840 18.305 4.223 -3.266 -99.200 -91.000 HIS 50 0.900 26.410 2.191 1.082 -99.200 -91.000 PHE 51 1.000 17.540 -0.277 -2.906 -99.200 -91.000 PHE 62 1.000 8.860 -8.383 -2.929 -99.200 -91.000 PHE 64 1.000 9.384 -0.742 5.849 -99.200 -91.000 PHE 67 1.000 10.405 9.563 -0.547 -99.200 -91.000 PHE 79 1.000 7.686 4.290 7.627 -99.200 -91.000 TRP 84 1.040 16.742 -5.939 -8.744 -99.200 -91.000 TRP6 84 1.020 16.951 -4.322 -10.503 -99.200 -91.000 PHE 111 1.000 2.634 -0.559 1.790 -99.200 -91.000 PHE 115 1.000 9.007 3.918 -8.132 -99.200 -91.000 PHE 127 1.000 12.178 5.983 -11.557 -99.200 -91.000 TYR 140 0.840 -6.424 14.675 4.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wnjA16 GLY 1 HA2 0.01 -0.04 0.10 -0.51 4.01 3.57 1wnjA16 GLY 1 HA3 0.01 -0.04 0.13 -0.51 4.01 3.60 1wnjA16 ILE 2 H 0.01 0.08 0.01 -0.55 8.25 7.80 1wnjA16 ILE 2 HA 0.01 0.15 0.30 -0.75 4.18 3.88 1wnjA16 ILE 2 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 1wnjA16 ILE 2 HG12 0.00 -0.01 0.12 -0.04 1.49 1.56 1wnjA16 ILE 2 HG13 0.01 0.05 0.04 -0.04 1.21 1.27 1wnjA16 ILE 2 HG23 0.00 -0.01 0.03 -0.04 0.93 0.91 1wnjA16 ILE 2 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 1wnjA16 ARG 3 H 0.01 0.77 -0.67 -0.55 8.46 8.02 1wnjA16 ARG 3 HA 0.00 0.07 0.72 -0.75 4.34 4.39 1wnjA16 ARG 3 HB2 0.01 0.04 -0.01 -0.04 1.90 1.90 1wnjA16 ARG 3 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.71 1wnjA16 ARG 3 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 1wnjA16 ARG 3 HG3 0.00 -0.07 -0.42 -0.04 1.67 1.14 1wnjA16 ARG 3 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.11 1wnjA16 ARG 3 HD3 0.00 0.00 -0.03 -0.04 3.22 3.16 1wnjA16 MET 4 H 0.00 0.16 0.05 -0.55 8.47 8.14 1wnjA16 MET 4 HA 0.01 0.21 0.51 -0.75 4.52 4.49 1wnjA16 MET 4 HB2 0.00 -0.03 0.10 -0.04 2.15 2.19 1wnjA16 MET 4 HB3 -0.00 0.03 0.21 -0.04 2.03 2.23 1wnjA16 MET 4 HG2 0.01 0.12 0.03 -0.04 2.63 2.75 1wnjA16 MET 4 HG3 0.01 -0.05 0.01 -0.04 2.56 2.48 1wnjA16 MET 4 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1wnjA16 ALA 5 H 0.00 0.23 -1.02 -0.55 8.40 7.07 1wnjA16 ALA 5 HA -0.01 0.11 0.58 -0.75 4.34 4.26 1wnjA16 ALA 5 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1wnjA16 THR 6 H -0.01 0.61 -0.17 -0.55 8.28 8.16 1wnjA16 THR 6 HA -0.01 0.11 0.75 -0.75 4.39 4.48 1wnjA16 THR 6 HB -0.00 0.00 -0.10 -0.04 4.32 4.17 1wnjA16 THR 6 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 1wnjA16 LYS 7 H -0.04 0.70 0.35 -0.55 8.42 8.88 1wnjA16 LYS 7 HA -0.06 0.18 0.83 -0.75 4.32 4.51 1wnjA16 LYS 7 HB2 -0.04 0.00 -0.09 -0.04 1.87 1.70 1wnjA16 LYS 7 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.76 1wnjA16 LYS 7 HG2 -0.06 -0.03 0.21 -0.04 1.46 1.54 1wnjA16 LYS 7 HG3 -0.04 0.05 0.04 -0.04 1.46 1.47 1wnjA16 LYS 7 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 1wnjA16 LYS 7 HD3 -0.06 0.13 0.16 -0.04 1.68 1.87 1wnjA16 LYS 7 HE2 -0.04 0.03 0.07 -0.04 2.99 3.00 1wnjA16 LYS 7 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.95 1wnjA16 ILE 8 H -0.09 0.24 0.23 -0.55 8.25 8.09 1wnjA16 ILE 8 HA -0.17 -0.02 0.74 -0.75 4.18 3.98 1wnjA16 ILE 8 HB -0.23 -0.00 -0.05 -0.04 1.89 1.57 1wnjA16 ILE 8 HG12 -0.14 -0.18 -0.32 -0.04 1.49 0.81 1wnjA16 ILE 8 HG13 -0.17 0.12 -0.13 -0.04 1.21 0.99 1wnjA16 ILE 8 HG23 -0.17 0.10 -0.23 -0.04 0.93 0.59 1wnjA16 ILE 8 HD13 -0.10 0.02 0.04 -0.04 0.88 0.80 1wnjA16 ASP 9 H -0.16 0.36 0.11 -0.55 8.40 8.15 1wnjA16 ASP 9 HA -0.08 0.16 0.91 -0.75 4.63 4.86 1wnjA16 ASP 9 HB2 -0.07 0.07 0.13 -0.04 2.71 2.80 1wnjA16 ASP 9 HB3 -0.09 0.19 0.32 -0.04 2.70 3.08 1wnjA16 LYS 10 H -0.09 0.38 -0.11 -0.55 8.42 8.05 1wnjA16 LYS 10 HA -0.15 0.11 0.40 -0.75 4.32 3.91 1wnjA16 LYS 10 HB2 -0.11 0.08 0.06 -0.04 1.87 1.87 1wnjA16 LYS 10 HB3 -0.11 0.07 0.03 -0.04 1.79 1.73 1wnjA16 LYS 10 HG2 -0.07 0.01 0.09 -0.04 1.46 1.45 1wnjA16 LYS 10 HG3 -0.06 -0.03 -0.07 -0.04 1.46 1.26 1wnjA16 LYS 10 HD2 -0.07 0.05 0.01 -0.04 1.69 1.64 1wnjA16 LYS 10 HD3 -0.05 0.00 0.01 -0.04 1.68 1.60 1wnjA16 LYS 10 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 1wnjA16 LYS 10 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.93 1wnjA16 GLU 11 H -0.06 0.02 -0.33 -0.55 8.60 7.68 1wnjA16 GLU 11 HA -0.03 0.19 0.56 -0.75 4.29 4.26 1wnjA16 GLU 11 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.08 1wnjA16 GLU 11 HB3 -0.01 0.07 0.01 -0.04 1.99 2.01 1wnjA16 GLU 11 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.22 1wnjA16 GLU 11 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 1wnjA16 ALA 12 H -0.03 0.04 -0.04 -0.55 8.40 7.83 1wnjA16 ALA 12 HA 0.02 0.08 0.39 -0.75 4.34 4.07 1wnjA16 ALA 12 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1wnjA16 CYS 13 H -0.08 0.47 -0.23 -0.55 8.50 8.12 1wnjA16 CYS 13 HA 0.17 0.07 0.49 -0.75 4.58 4.55 1wnjA16 CYS 13 HB2 -0.29 0.03 -0.01 -0.04 2.97 2.66 1wnjA16 CYS 13 HB3 -0.74 0.01 -0.07 -0.04 2.97 2.13 1wnjA16 ARG 14 H -0.05 0.39 -0.27 -0.55 8.46 7.98 1wnjA16 ARG 14 HA 0.05 0.04 0.41 -0.75 4.34 4.10 1wnjA16 ARG 14 HB2 -0.06 0.08 0.18 -0.04 1.90 2.06 1wnjA16 ARG 14 HB3 0.00 0.01 0.17 -0.04 1.80 1.95 1wnjA16 ARG 14 HG2 0.10 -0.05 -0.11 -0.04 1.67 1.57 1wnjA16 ARG 14 HG3 0.06 0.03 0.05 -0.04 1.67 1.76 1wnjA16 ARG 14 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1wnjA16 ARG 14 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1wnjA16 ALA 15 H 0.06 0.43 -0.38 -0.55 8.40 7.96 1wnjA16 ALA 15 HA 0.06 0.02 0.31 -0.75 4.34 3.97 1wnjA16 ALA 15 HB3 0.04 0.04 0.11 -0.04 1.41 1.55 1wnjA16 ALA 16 H 0.16 0.32 -0.10 -0.55 8.40 8.24 1wnjA16 ALA 16 HA 0.05 -0.01 0.35 -0.75 4.34 3.99 1wnjA16 ALA 16 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1wnjA16 TYR 17 H 0.34 0.46 -0.24 -0.55 8.29 8.30 1wnjA16 TYR 17 HA 0.28 0.00 0.36 -0.75 4.56 4.45 1wnjA16 TYR 17 HB2 -0.11 -0.04 -0.02 -0.04 3.06 2.85 1wnjA16 TYR 17 HB3 -0.01 0.07 0.11 -0.04 2.98 3.10 1wnjA16 TYR 17 HD2 -0.50 -0.01 -0.13 -0.04 7.15 6.47 1wnjA16 TYR 17 HE2 -0.08 0.08 -0.07 -0.04 6.85 6.74 1wnjA16 ASN 18 H 0.16 0.68 -0.23 -0.55 8.53 8.60 1wnjA16 ASN 18 HA -0.06 -0.01 0.28 -0.75 4.76 4.21 1wnjA16 ASN 18 HB2 0.10 0.04 0.07 -0.04 2.88 3.05 1wnjA16 ASN 18 HB3 0.05 0.11 0.13 -0.04 2.79 3.04 1wnjA16 ASN 18 HD21 0.02 0.03 -0.11 -0.04 7.03 6.93 1wnjA16 ASN 18 HD22 0.01 -0.06 -0.07 -0.04 7.74 7.58 1wnjA16 LEU 19 H 0.02 0.38 -0.16 -0.55 8.37 8.06 1wnjA16 LEU 19 HA -0.01 -0.02 0.59 -0.75 4.35 4.16 1wnjA16 LEU 19 HB2 -0.00 0.13 0.18 -0.04 1.64 1.91 1wnjA16 LEU 19 HB3 -0.03 -0.01 0.00 -0.04 1.64 1.56 1wnjA16 LEU 19 HG -0.02 -0.07 0.05 -0.04 1.64 1.56 1wnjA16 LEU 19 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1wnjA16 LEU 19 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 1wnjA16 VAL 20 H 0.03 0.44 -0.04 -0.55 8.24 8.12 1wnjA16 VAL 20 HA 0.01 0.19 0.27 -0.75 4.13 3.84 1wnjA16 VAL 20 HB 0.22 0.06 0.02 -0.04 2.12 2.38 1wnjA16 VAL 20 HG13 -0.33 0.00 -0.24 -0.04 0.97 0.37 1wnjA16 VAL 20 HG23 0.03 -0.03 -0.27 -0.04 0.95 0.64 1wnjA16 ARG 21 H -0.20 0.50 -0.38 -0.55 8.46 7.83 1wnjA16 ARG 21 HA -0.51 -0.01 0.41 -0.75 4.34 3.47 1wnjA16 ARG 21 HB2 -1.07 0.05 -0.00 -0.04 1.90 0.84 1wnjA16 ARG 21 HB3 -0.32 0.11 0.02 -0.04 1.80 1.57 1wnjA16 ARG 21 HG2 -0.29 -0.01 -0.01 -0.04 1.67 1.31 1wnjA16 ARG 21 HG3 -0.21 -0.06 -0.07 -0.04 1.67 1.29 1wnjA16 ARG 21 HD2 -0.05 0.05 -0.26 -0.04 3.22 2.92 1wnjA16 ARG 21 HD3 -0.01 -0.06 -0.18 -0.04 3.22 2.93 1wnjA16 ASP 22 H -0.04 0.53 -0.26 -0.55 8.40 8.08 1wnjA16 ASP 22 HA 0.02 -0.03 0.66 -0.75 4.63 4.54 1wnjA16 ASP 22 HB2 -0.00 0.05 0.15 -0.04 2.71 2.86 1wnjA16 ASP 22 HB3 -0.00 0.18 0.29 -0.04 2.70 3.13 1wnjA16 ASP 23 H 0.05 0.14 0.19 -0.55 8.40 8.22 1wnjA16 ASP 23 HA 0.05 0.20 0.43 -0.75 4.63 4.56 1wnjA16 ASP 23 HB2 0.04 -0.06 0.10 -0.04 2.71 2.75 1wnjA16 ASP 23 HB3 0.02 -0.01 0.05 -0.04 2.70 2.71 1wnjA16 GLY 24 H 0.02 -0.01 -0.35 -0.55 8.43 7.54 1wnjA16 GLY 24 HA2 0.01 0.10 0.51 -0.51 4.01 4.11 1wnjA16 GLY 24 HA3 0.01 -0.05 0.23 -0.51 4.01 3.69 1wnjA16 SER 25 H 0.01 0.46 -0.32 -0.55 8.46 8.07 1wnjA16 SER 25 HA -0.01 -0.04 0.55 -0.75 4.49 4.23 1wnjA16 SER 25 HB2 -0.01 0.01 0.19 -0.04 3.95 4.10 1wnjA16 SER 25 HB3 -0.01 0.34 0.05 -0.04 3.93 4.27 1wnjA16 ALA 26 H -0.02 0.08 0.17 -0.55 8.40 8.08 1wnjA16 ALA 26 HA -0.01 0.16 0.50 -0.75 4.34 4.23 1wnjA16 ALA 26 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.40 1wnjA16 VAL 27 H -0.05 0.06 -0.32 -0.55 8.24 7.37 1wnjA16 VAL 27 HA -0.18 0.06 0.63 -0.75 4.13 3.88 1wnjA16 VAL 27 HB -0.09 -0.03 0.04 -0.04 2.12 2.00 1wnjA16 VAL 27 HG13 -0.20 0.03 -0.15 -0.04 0.97 0.60 1wnjA16 VAL 27 HG23 -0.18 -0.03 -0.07 -0.04 0.95 0.62 1wnjA16 ILE 28 H -0.12 0.30 0.46 -0.55 8.25 8.33 1wnjA16 ILE 28 HA 0.03 0.28 0.88 -0.75 4.18 4.62 1wnjA16 ILE 28 HB 0.09 0.05 0.19 -0.04 1.89 2.17 1wnjA16 ILE 28 HG12 0.19 0.13 0.13 -0.04 1.49 1.90 1wnjA16 ILE 28 HG13 0.27 -0.09 0.03 -0.04 1.21 1.38 1wnjA16 ILE 28 HG23 0.04 0.06 -0.09 -0.04 0.93 0.90 1wnjA16 ILE 28 HD13 0.25 -0.05 -0.08 -0.04 0.88 0.97 1wnjA16 TRP 29 H -0.20 0.38 0.30 -0.55 7.97 7.90 1wnjA16 TRP 29 HA 0.06 0.32 1.08 -0.75 4.62 5.32 1wnjA16 TRP 29 HB2 0.27 0.05 -0.01 -0.04 3.23 3.50 1wnjA16 TRP 29 HB3 0.21 0.01 -0.13 -0.04 3.23 3.28 1wnjA16 TRP 29 HD1 0.20 0.06 -0.49 -0.04 7.22 6.95 1wnjA16 TRP 29 HE1 0.19 0.34 -0.39 -0.04 10.20 10.29 1wnjA16 TRP 29 HE3 -0.05 0.16 -0.50 -0.04 7.59 7.17 1wnjA16 TRP 29 HZ2 -0.02 -0.01 -0.19 -0.04 7.44 7.17 1wnjA16 TRP 29 HZ3 -0.20 0.11 -0.47 -0.04 7.13 6.53 1wnjA16 TRP 29 HH2 -0.12 0.02 -0.31 -0.04 7.19 6.74 1wnjA16 VAL 30 H 0.26 0.78 0.40 -0.55 8.24 9.14 1wnjA16 VAL 30 HA -0.09 0.12 0.82 -0.75 4.13 4.22 1wnjA16 VAL 30 HB -0.05 0.02 -0.01 -0.04 2.12 2.04 1wnjA16 VAL 30 HG13 -0.19 0.05 0.08 -0.04 0.97 0.86 1wnjA16 VAL 30 HG23 -0.09 -0.01 -0.21 -0.04 0.95 0.59 1wnjA16 THR 31 H -0.06 0.37 0.19 -0.55 8.28 8.23 1wnjA16 THR 31 HA 0.03 0.17 1.06 -0.75 4.39 4.90 1wnjA16 THR 31 HB 0.08 0.06 0.11 -0.04 4.32 4.53 1wnjA16 THR 31 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.96 1wnjA16 PHE 32 H 0.20 0.73 0.30 -0.55 8.34 9.01 1wnjA16 PHE 32 HA 0.03 0.08 0.89 -0.75 4.62 4.87 1wnjA16 PHE 32 HB2 0.04 -0.06 0.07 -0.04 3.15 3.16 1wnjA16 PHE 32 HB3 -0.14 0.07 0.05 -0.04 3.06 3.00 1wnjA16 PHE 32 HD2 0.01 0.02 -0.13 -0.04 7.28 7.14 1wnjA16 PHE 32 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.24 1wnjA16 PHE 32 HZ -0.01 0.04 -0.07 -0.04 7.32 7.25 1wnjA16 LYS 33 H 0.15 0.61 0.00 -0.55 8.42 8.63 1wnjA16 LYS 33 HA 0.27 0.11 0.80 -0.75 4.32 4.75 1wnjA16 LYS 33 HB2 0.09 0.10 -0.08 -0.04 1.87 1.94 1wnjA16 LYS 33 HB3 0.13 -0.02 0.11 -0.04 1.79 1.97 1wnjA16 LYS 33 HG2 0.12 -0.13 -0.21 -0.04 1.46 1.20 1wnjA16 LYS 33 HG3 0.08 0.12 0.06 -0.04 1.46 1.68 1wnjA16 LYS 33 HD2 0.13 0.02 0.04 -0.04 1.69 1.84 1wnjA16 LYS 33 HD3 0.08 -0.06 -0.00 -0.04 1.68 1.66 1wnjA16 LYS 33 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 1wnjA16 LYS 33 HE3 0.08 0.04 0.03 -0.04 2.99 3.10 1wnjA16 TYR 34 H 0.26 0.21 0.21 -0.55 8.29 8.43 1wnjA16 TYR 34 HA -0.02 0.20 1.02 -0.75 4.56 5.01 1wnjA16 TYR 34 HB2 0.04 -0.04 0.10 -0.04 3.06 3.11 1wnjA16 TYR 34 HB3 -0.00 0.08 -0.04 -0.04 2.98 2.98 1wnjA16 TYR 34 HD2 0.00 -0.02 -0.17 -0.04 7.15 6.92 1wnjA16 TYR 34 HE2 -0.33 0.02 -0.13 -0.04 6.85 6.37 1wnjA16 ASP 35 H -0.00 0.64 0.17 -0.55 8.40 8.66 1wnjA16 ASP 35 HA 0.05 0.11 0.67 -0.75 4.63 4.70 1wnjA16 ASP 35 HB2 0.02 0.05 -0.20 -0.04 2.71 2.54 1wnjA16 ASP 35 HB3 -0.01 -0.03 -0.11 -0.04 2.70 2.51 1wnjA16 GLY 36 H 0.03 0.13 0.09 -0.55 8.43 8.14 1wnjA16 GLY 36 HA2 0.02 0.06 0.37 -0.51 4.01 3.94 1wnjA16 GLY 36 HA3 0.01 -0.03 0.36 -0.51 4.01 3.83 1wnjA16 SER 37 H -0.00 0.05 0.16 -0.55 8.46 8.12 1wnjA16 SER 37 HA 0.02 0.23 0.83 -0.75 4.49 4.81 1wnjA16 SER 37 HB2 -0.00 0.04 0.30 -0.04 3.95 4.25 1wnjA16 SER 37 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 1wnjA16 THR 38 H -0.03 0.76 0.18 -0.55 8.28 8.64 1wnjA16 THR 38 HA -0.11 0.44 0.54 -0.75 4.39 4.51 1wnjA16 THR 38 HB -0.06 0.01 -0.33 -0.04 4.32 3.90 1wnjA16 THR 38 HG23 -0.06 0.02 -0.19 -0.04 1.22 0.94 1wnjA16 ILE 39 H -0.21 0.04 0.20 -0.55 8.25 7.74 1wnjA16 ILE 39 HA -0.54 0.24 0.94 -0.75 4.18 4.06 1wnjA16 ILE 39 HB -0.39 -0.15 0.07 -0.04 1.89 1.38 1wnjA16 ILE 39 HG12 -0.31 0.08 0.04 -0.04 1.49 1.26 1wnjA16 ILE 39 HG13 -0.42 -0.04 -0.13 -0.04 1.21 0.58 1wnjA16 ILE 39 HG23 -0.59 0.04 -0.04 -0.04 0.93 0.30 1wnjA16 ILE 39 HD13 -0.72 0.03 -0.19 -0.04 0.88 -0.03 1wnjA16 VAL 40 H -0.18 0.79 0.25 -0.55 8.24 8.55 1wnjA16 VAL 40 HA -0.04 0.09 0.75 -0.75 4.13 4.17 1wnjA16 VAL 40 HB 0.00 0.01 0.07 -0.04 2.12 2.17 1wnjA16 VAL 40 HG13 -0.05 0.00 -0.35 -0.04 0.97 0.53 1wnjA16 VAL 40 HG23 0.02 0.07 -0.28 -0.04 0.95 0.72 1wnjA16 PRO 41 HA 0.32 0.18 0.75 -0.51 4.44 5.18 1wnjA16 PRO 41 HB2 0.05 0.14 0.14 -0.04 2.28 2.56 1wnjA16 PRO 41 HB3 0.16 0.07 0.16 -0.04 2.02 2.37 1wnjA16 PRO 41 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 1wnjA16 PRO 41 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1wnjA16 PRO 41 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 1wnjA16 PRO 41 HD3 0.06 0.06 0.04 -0.04 3.65 3.77 1wnjA16 GLY 42 H -0.01 0.53 0.28 -0.55 8.43 8.69 1wnjA16 GLY 42 HA2 0.04 0.11 0.54 -0.51 4.01 4.19 1wnjA16 GLY 42 HA3 0.05 -0.03 0.18 -0.51 4.01 3.70 1wnjA16 GLU 43 H 0.04 0.08 0.10 -0.55 8.60 8.28 1wnjA16 GLU 43 HA -0.04 0.08 0.52 -0.75 4.29 4.09 1wnjA16 GLU 43 HB2 0.13 -0.01 0.02 -0.04 2.09 2.18 1wnjA16 GLU 43 HB3 0.07 0.05 0.09 -0.04 1.99 2.17 1wnjA16 GLU 43 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1wnjA16 GLU 43 HG3 0.03 -0.04 0.07 -0.04 2.34 2.36 1wnjA16 GLN 44 H -0.25 0.20 0.25 -0.55 8.47 8.13 1wnjA16 GLN 44 HA -1.10 0.17 0.78 -0.75 4.36 3.45 1wnjA16 GLN 44 HB2 -0.52 0.16 0.28 -0.04 2.15 2.04 1wnjA16 GLN 44 HB3 -0.28 0.01 -0.02 -0.04 2.02 1.69 1wnjA16 GLN 44 HG2 -0.34 -0.03 -0.17 -0.04 2.40 1.82 1wnjA16 GLN 44 HG3 -0.23 0.01 -0.01 -0.04 2.39 2.12 1wnjA16 GLN 44 HE21 -0.11 0.02 0.01 -0.04 6.97 6.85 1wnjA16 GLN 44 HE22 -0.08 0.00 0.02 -0.04 7.69 7.59 1wnjA16 GLY 45 H -1.76 0.77 0.41 -0.55 8.43 7.30 1wnjA16 GLY 45 HA2 -0.54 0.08 0.51 -0.51 4.01 3.55 1wnjA16 GLY 45 HA3 -0.76 0.02 0.39 -0.51 4.01 3.15 1wnjA16 ALA 46 H -0.06 -0.00 0.28 -0.55 8.40 8.07 1wnjA16 ALA 46 HA -0.01 0.09 0.97 -0.75 4.34 4.63 1wnjA16 ALA 46 HB3 0.01 0.04 0.16 -0.04 1.41 1.57 1wnjA16 GLU 47 H 0.36 -0.04 0.23 -0.55 8.60 8.61 1wnjA16 GLU 47 HA 0.29 0.21 0.81 -0.75 4.29 4.85 1wnjA16 GLU 47 HB2 0.22 0.13 0.05 -0.04 2.09 2.45 1wnjA16 GLU 47 HB3 0.47 -0.01 0.19 -0.04 1.99 2.60 1wnjA16 GLU 47 HG2 0.14 0.10 0.03 -0.04 2.34 2.57 1wnjA16 GLU 47 HG3 0.08 -0.19 -0.10 -0.04 2.34 2.09 1wnjA16 TYR 48 H 0.32 0.27 0.16 -0.55 8.29 8.49 1wnjA16 TYR 48 HA -0.17 0.13 0.26 -0.75 4.56 4.03 1wnjA16 TYR 48 HB2 0.00 0.12 0.04 -0.04 3.06 3.19 1wnjA16 TYR 48 HB3 -0.05 0.00 0.09 -0.04 2.98 2.99 1wnjA16 TYR 48 HD2 -0.23 0.00 -0.10 -0.04 7.15 6.78 1wnjA16 TYR 48 HE2 -0.77 0.03 -0.08 -0.04 6.85 5.98 1wnjA16 GLN 49 H 0.06 0.12 -0.14 -0.55 8.47 7.97 1wnjA16 GLN 49 HA -0.09 0.08 0.32 -0.75 4.36 3.92 1wnjA16 GLN 49 HB2 -0.07 0.03 0.10 -0.04 2.15 2.17 1wnjA16 GLN 49 HB3 -0.29 -0.01 0.06 -0.04 2.02 1.73 1wnjA16 GLN 49 HG2 -0.24 0.03 -0.18 -0.04 2.40 1.96 1wnjA16 GLN 49 HG3 -0.12 0.01 0.03 -0.04 2.39 2.28 1wnjA16 GLN 49 HE21 -0.06 0.00 0.00 -0.04 6.97 6.88 1wnjA16 GLN 49 HE22 -0.04 0.03 0.00 -0.04 7.69 7.64 1wnjA16 HIS 50 H -0.29 0.17 -0.31 -0.55 8.41 7.43 1wnjA16 HIS 50 HA -0.04 0.06 0.34 -0.75 4.63 4.23 1wnjA16 HIS 50 HB2 0.22 0.09 -0.01 -0.04 3.26 3.52 1wnjA16 HIS 50 HB3 0.12 0.03 -0.01 -0.04 3.20 3.30 1wnjA16 HIS 50 HD2 0.06 0.03 0.00 -0.04 6.97 7.02 1wnjA16 HIS 50 HE1 0.11 -0.02 0.06 -0.04 7.75 7.85 1wnjA16 PHE 51 H -0.39 0.33 -0.41 -0.55 8.34 7.31 1wnjA16 PHE 51 HA -0.77 0.02 0.21 -0.75 4.62 3.33 1wnjA16 PHE 51 HB2 -1.55 -0.06 0.06 -0.04 3.15 1.55 1wnjA16 PHE 51 HB3 -1.70 0.09 0.01 -0.04 3.06 1.43 1wnjA16 PHE 51 HD2 -0.84 -0.01 -0.17 -0.04 7.28 6.22 1wnjA16 PHE 51 HE2 -0.07 -0.00 -0.16 -0.04 7.38 7.11 1wnjA16 PHE 51 HZ 0.02 -0.01 -0.18 -0.04 7.32 7.11 1wnjA16 ILE 52 H -0.33 0.30 -0.33 -0.55 8.25 7.34 1wnjA16 ILE 52 HA -0.23 0.03 0.24 -0.75 4.18 3.47 1wnjA16 ILE 52 HB -0.14 0.04 0.09 -0.04 1.89 1.84 1wnjA16 ILE 52 HG12 -0.19 0.10 0.12 -0.04 1.49 1.48 1wnjA16 ILE 52 HG13 -0.08 -0.06 0.03 -0.04 1.21 1.06 1wnjA16 ILE 52 HG23 -0.11 -0.00 -0.01 -0.04 0.93 0.76 1wnjA16 ILE 52 HD13 -0.13 -0.04 -0.13 -0.04 0.88 0.55 1wnjA16 GLN 53 H -0.16 0.23 -0.15 -0.55 8.47 7.83 1wnjA16 GLN 53 HA -0.13 0.05 0.37 -0.75 4.36 3.90 1wnjA16 GLN 53 HB2 -0.07 0.06 0.04 -0.04 2.15 2.14 1wnjA16 GLN 53 HB3 -0.07 -0.02 -0.01 -0.04 2.02 1.89 1wnjA16 GLN 53 HG2 -0.05 -0.03 -0.00 -0.04 2.40 2.28 1wnjA16 GLN 53 HG3 -0.08 -0.01 -0.00 -0.04 2.39 2.26 1wnjA16 GLN 53 HE21 -0.09 -0.03 -0.03 -0.04 6.97 6.79 1wnjA16 GLN 53 HE22 -0.12 0.05 0.01 -0.04 7.69 7.59 1wnjA16 GLN 54 H -0.22 0.35 -0.33 -0.55 8.47 7.73 1wnjA16 GLN 54 HA -0.15 -0.03 0.30 -0.75 4.36 3.73 1wnjA16 GLN 54 HB2 -0.45 0.14 0.05 -0.04 2.15 1.85 1wnjA16 GLN 54 HB3 -0.29 -0.09 -0.09 -0.04 2.02 1.51 1wnjA16 GLN 54 HG2 -0.11 0.03 -0.06 -0.04 2.40 2.22 1wnjA16 GLN 54 HG3 -0.32 -0.09 -0.27 -0.04 2.39 1.67 1wnjA16 GLN 54 HE21 0.26 -0.01 -0.16 -0.04 6.97 7.01 1wnjA16 GLN 54 HE22 0.13 -0.05 -0.07 -0.04 7.69 7.66 1wnjA16 CYS 55 H -0.39 0.37 -0.32 -0.55 8.50 7.61 1wnjA16 CYS 55 HA -0.92 -0.11 0.28 -0.75 4.58 3.07 1wnjA16 CYS 55 HB2 -0.68 0.15 0.13 -0.04 2.97 2.52 1wnjA16 CYS 55 HB3 -2.11 -0.06 -0.04 -0.04 2.97 0.72 1wnjA16 THR 56 H -0.23 0.05 0.15 -0.55 8.28 7.70 1wnjA16 THR 56 HA -0.02 0.14 0.45 -0.75 4.39 4.21 1wnjA16 THR 56 HB 0.14 -0.30 0.18 -0.04 4.32 4.29 1wnjA16 THR 56 HG23 0.00 0.08 0.06 -0.04 1.22 1.32 1wnjA16 ASP 57 H 0.12 0.04 0.14 -0.55 8.40 8.16 1wnjA16 ASP 57 HA 0.19 0.16 0.74 -0.75 4.63 4.97 1wnjA16 ASP 57 HB2 0.08 0.03 0.06 -0.04 2.71 2.83 1wnjA16 ASP 57 HB3 0.07 0.07 0.12 -0.04 2.70 2.92 1wnjA16 ASP 58 H 0.11 0.00 0.12 -0.55 8.40 8.09 1wnjA16 ASP 58 HA 0.03 0.11 0.56 -0.75 4.63 4.58 1wnjA16 ASP 58 HB2 0.04 0.02 -0.06 -0.04 2.71 2.66 1wnjA16 ASP 58 HB3 0.05 -0.03 0.06 -0.04 2.70 2.74 1wnjA16 VAL 59 H 0.12 -0.08 0.08 -0.55 8.24 7.81 1wnjA16 VAL 59 HA 0.07 0.05 0.35 -0.75 4.13 3.84 1wnjA16 VAL 59 HB 0.10 0.10 0.10 -0.04 2.12 2.37 1wnjA16 VAL 59 HG13 0.07 -0.02 0.09 -0.04 0.97 1.08 1wnjA16 VAL 59 HG23 0.14 0.00 -0.05 -0.04 0.95 1.00 1wnjA16 ARG 60 H 0.05 0.10 0.27 -0.55 8.46 8.33 1wnjA16 ARG 60 HA -0.04 0.14 0.73 -0.75 4.34 4.41 1wnjA16 ARG 60 HB2 -0.12 0.15 0.21 -0.04 1.90 2.10 1wnjA16 ARG 60 HB3 -0.16 -0.02 0.12 -0.04 1.80 1.70 1wnjA16 ARG 60 HG2 -0.03 -0.01 0.06 -0.04 1.67 1.65 1wnjA16 ARG 60 HG3 -0.07 0.01 -0.02 -0.04 1.67 1.56 1wnjA16 ARG 60 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.07 1wnjA16 ARG 60 HD3 -0.04 0.17 0.13 -0.04 3.22 3.43 1wnjA16 LEU 61 H 0.21 0.56 0.38 -0.55 8.37 8.97 1wnjA16 LEU 61 HA 0.36 0.16 0.81 -0.75 4.35 4.93 1wnjA16 LEU 61 HB2 0.26 0.02 -0.25 -0.04 1.64 1.62 1wnjA16 LEU 61 HB3 0.34 -0.04 -0.05 -0.04 1.64 1.85 1wnjA16 LEU 61 HG 0.21 0.10 -0.07 -0.04 1.64 1.84 1wnjA16 LEU 61 HD13 0.23 0.00 0.03 -0.04 0.93 1.15 1wnjA16 LEU 61 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 1wnjA16 PHE 62 H 0.50 0.37 0.31 -0.55 8.34 8.96 1wnjA16 PHE 62 HA 0.25 0.20 1.06 -0.75 4.62 5.38 1wnjA16 PHE 62 HB2 0.38 0.07 0.15 -0.04 3.15 3.71 1wnjA16 PHE 62 HB3 0.30 0.06 0.01 -0.04 3.06 3.39 1wnjA16 PHE 62 HD2 0.20 -0.04 -0.23 -0.04 7.28 7.17 1wnjA16 PHE 62 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.19 1wnjA16 PHE 62 HZ 0.07 -0.03 -0.07 -0.04 7.32 7.26 1wnjA16 ALA 63 H 0.36 0.83 0.41 -0.55 8.40 9.45 1wnjA16 ALA 63 HA 0.23 0.16 1.08 -0.75 4.34 5.05 1wnjA16 ALA 63 HB3 0.38 -0.02 -0.03 -0.04 1.41 1.71 1wnjA16 PHE 64 H 0.29 0.78 0.32 -0.55 8.34 9.18 1wnjA16 PHE 64 HA 0.25 0.21 0.95 -0.75 4.62 5.28 1wnjA16 PHE 64 HB2 0.26 -0.02 -0.09 -0.04 3.15 3.26 1wnjA16 PHE 64 HB3 0.00 -0.07 0.02 -0.04 3.06 2.97 1wnjA16 PHE 64 HD2 0.19 -0.03 -0.11 -0.04 7.28 7.29 1wnjA16 PHE 64 HE2 0.06 0.06 -0.09 -0.04 7.38 7.37 1wnjA16 PHE 64 HZ -0.41 0.10 -0.11 -0.04 7.32 6.86 1wnjA16 VAL 65 H -0.00 0.63 0.33 -0.55 8.24 8.66 1wnjA16 VAL 65 HA 0.06 0.29 1.16 -0.75 4.13 4.89 1wnjA16 VAL 65 HB 0.09 -0.04 -0.00 -0.04 2.12 2.14 1wnjA16 VAL 65 HG13 0.18 0.03 -0.13 -0.04 0.97 1.01 1wnjA16 VAL 65 HG23 0.36 -0.03 -0.27 -0.04 0.95 0.97 1wnjA16 ARG 66 H 0.05 0.67 0.37 -0.55 8.46 8.99 1wnjA16 ARG 66 HA -0.15 0.17 0.92 -0.75 4.34 4.52 1wnjA16 ARG 66 HB2 0.20 0.20 0.18 -0.04 1.90 2.45 1wnjA16 ARG 66 HB3 0.06 -0.06 0.31 -0.04 1.80 2.07 1wnjA16 ARG 66 HG2 -0.26 0.01 0.04 -0.04 1.67 1.42 1wnjA16 ARG 66 HG3 0.13 0.15 0.01 -0.04 1.67 1.92 1wnjA16 ARG 66 HD2 -0.00 -0.09 -0.05 -0.04 3.22 3.04 1wnjA16 ARG 66 HD3 -0.09 -0.11 -0.15 -0.04 3.22 2.83 1wnjA16 PHE 67 H -0.24 0.80 0.28 -0.55 8.34 8.63 1wnjA16 PHE 67 HA -0.11 0.07 0.80 -0.75 4.62 4.63 1wnjA16 PHE 67 HB2 -0.08 -0.00 -0.30 -0.04 3.15 2.73 1wnjA16 PHE 67 HB3 -0.09 -0.03 -0.14 -0.04 3.06 2.77 1wnjA16 PHE 67 HD2 -0.07 -0.00 -0.14 -0.04 7.28 7.02 1wnjA16 PHE 67 HE2 -0.07 -0.03 -0.11 -0.04 7.38 7.14 1wnjA16 PHE 67 HZ -0.06 -0.03 -0.03 -0.04 7.32 7.15 1wnjA16 THR 68 H -0.53 0.12 0.10 -0.55 8.28 7.43 1wnjA16 THR 68 HA -0.28 0.06 0.46 -0.75 4.39 3.88 1wnjA16 THR 68 HB -0.37 -0.06 0.18 -0.04 4.32 4.03 1wnjA16 THR 68 HG23 -0.16 0.07 -0.03 -0.04 1.22 1.05 1wnjA16 THR 69 H -0.21 0.25 0.13 -0.55 8.28 7.91 1wnjA16 THR 69 HA -0.18 0.08 0.66 -0.75 4.39 4.20 1wnjA16 THR 69 HB -0.02 0.03 -0.13 -0.04 4.32 4.16 1wnjA16 THR 69 HG23 0.03 0.01 -0.02 -0.04 1.22 1.19 1wnjA16 GLY 70 H -0.04 0.07 0.04 -0.55 8.43 7.95 1wnjA16 GLY 70 HA2 0.00 -0.04 0.39 -0.51 4.01 3.85 1wnjA16 GLY 70 HA3 0.00 0.20 0.51 -0.51 4.01 4.21 1wnjA16 ASP 71 H 0.02 0.11 0.13 -0.55 8.40 8.11 1wnjA16 ASP 71 HA -0.02 0.09 0.42 -0.75 4.63 4.38 1wnjA16 ASP 71 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 1wnjA16 ASP 71 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 1wnjA16 ALA 72 H -0.01 0.40 0.28 -0.55 8.40 8.52 1wnjA16 ALA 72 HA -0.02 0.06 0.35 -0.75 4.34 3.98 1wnjA16 ALA 72 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 1wnjA16 MET 73 H -0.03 0.13 0.12 -0.55 8.47 8.15 1wnjA16 MET 73 HA -0.02 0.14 0.58 -0.75 4.52 4.47 1wnjA16 MET 73 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 1wnjA16 MET 73 HB3 -0.02 0.01 0.14 -0.04 2.03 2.13 1wnjA16 MET 73 HG2 -0.03 0.00 0.03 -0.04 2.63 2.60 1wnjA16 MET 73 HG3 -0.02 0.04 0.00 -0.04 2.56 2.54 1wnjA16 MET 73 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.01 1wnjA16 SER 74 H -0.01 -0.05 -0.25 -0.55 8.46 7.60 1wnjA16 SER 74 HA -0.01 0.16 0.58 -0.75 4.49 4.47 1wnjA16 SER 74 HB2 -0.00 0.09 -0.15 -0.04 3.95 3.84 1wnjA16 SER 74 HB3 -0.00 0.23 -0.25 -0.04 3.93 3.86 1wnjA16 LYS 75 H -0.01 0.22 0.18 -0.55 8.42 8.26 1wnjA16 LYS 75 HA -0.02 0.10 0.62 -0.75 4.32 4.26 1wnjA16 LYS 75 HB2 -0.00 0.02 0.09 -0.04 1.87 1.93 1wnjA16 LYS 75 HB3 -0.02 0.03 0.08 -0.04 1.79 1.84 1wnjA16 LYS 75 HG2 -0.01 -0.01 0.14 -0.04 1.46 1.54 1wnjA16 LYS 75 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1wnjA16 LYS 75 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1wnjA16 LYS 75 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 1wnjA16 LYS 75 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1wnjA16 LYS 75 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1wnjA16 ARG 76 H -0.04 0.23 0.24 -0.55 8.46 8.34 1wnjA16 ARG 76 HA -0.01 0.11 0.77 -0.75 4.34 4.46 1wnjA16 ARG 76 HB2 -0.05 0.01 -0.03 -0.04 1.90 1.79 1wnjA16 ARG 76 HB3 -0.03 0.07 0.07 -0.04 1.80 1.87 1wnjA16 ARG 76 HG2 -0.00 0.03 -0.44 -0.04 1.67 1.22 1wnjA16 ARG 76 HG3 -0.01 0.03 -0.19 -0.04 1.67 1.45 1wnjA16 ARG 76 HD2 0.02 0.06 0.09 -0.04 3.22 3.36 1wnjA16 ARG 76 HD3 0.02 -0.14 0.08 -0.04 3.22 3.14 1wnjA16 SER 77 H -0.03 0.36 0.14 -0.55 8.46 8.39 1wnjA16 SER 77 HA -0.18 0.04 0.73 -0.75 4.49 4.33 1wnjA16 SER 77 HB2 -0.01 -0.04 -0.22 -0.04 3.95 3.63 1wnjA16 SER 77 HB3 0.06 0.02 0.05 -0.04 3.93 4.03 1wnjA16 LYS 78 H -0.49 0.32 0.22 -0.55 8.42 7.91 1wnjA16 LYS 78 HA -0.30 0.16 0.64 -0.75 4.32 4.07 1wnjA16 LYS 78 HB2 -0.13 0.01 0.12 -0.04 1.87 1.83 1wnjA16 LYS 78 HB3 -0.03 -0.10 0.16 -0.04 1.79 1.78 1wnjA16 LYS 78 HG2 0.02 0.03 0.11 -0.04 1.46 1.58 1wnjA16 LYS 78 HG3 -0.06 -0.01 -0.28 -0.04 1.46 1.08 1wnjA16 LYS 78 HD2 -0.02 -0.06 -0.18 -0.04 1.69 1.39 1wnjA16 LYS 78 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.58 1wnjA16 LYS 78 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 1wnjA16 LYS 78 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 1wnjA16 PHE 79 H 0.09 0.16 0.25 -0.55 8.34 8.28 1wnjA16 PHE 79 HA 0.08 0.24 1.17 -0.75 4.62 5.35 1wnjA16 PHE 79 HB2 0.50 -0.07 0.12 -0.04 3.15 3.67 1wnjA16 PHE 79 HB3 0.01 0.06 0.04 -0.04 3.06 3.12 1wnjA16 PHE 79 HD2 -0.04 -0.03 -0.17 -0.04 7.28 6.99 1wnjA16 PHE 79 HE2 0.03 0.17 -0.11 -0.04 7.38 7.43 1wnjA16 PHE 79 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 1wnjA16 ALA 80 H 0.18 0.71 0.37 -0.55 8.40 9.12 1wnjA16 ALA 80 HA 0.34 0.31 0.93 -0.75 4.34 5.16 1wnjA16 ALA 80 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 1wnjA16 LEU 81 H 0.39 0.53 0.39 -0.55 8.37 9.13 1wnjA16 LEU 81 HA 0.37 0.25 1.06 -0.75 4.35 5.28 1wnjA16 LEU 81 HB2 0.06 0.05 0.01 -0.04 1.64 1.72 1wnjA16 LEU 81 HB3 0.20 -0.03 0.16 -0.04 1.64 1.93 1wnjA16 LEU 81 HG 0.03 0.01 -0.09 -0.04 1.64 1.54 1wnjA16 LEU 81 HD13 0.20 -0.03 -0.18 -0.04 0.93 0.88 1wnjA16 LEU 81 HD23 0.42 0.02 -0.02 -0.04 0.89 1.26 1wnjA16 ILE 82 H 0.29 0.70 0.28 -0.55 8.25 8.97 1wnjA16 ILE 82 HA 0.19 0.13 0.87 -0.75 4.18 4.62 1wnjA16 ILE 82 HB 0.28 -0.03 -0.02 -0.04 1.89 2.08 1wnjA16 ILE 82 HG12 -0.14 -0.01 -0.19 -0.04 1.49 1.12 1wnjA16 ILE 82 HG13 0.09 0.02 -0.41 -0.04 1.21 0.86 1wnjA16 ILE 82 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.71 1wnjA16 ILE 82 HD13 0.11 0.03 -0.25 -0.04 0.88 0.73 1wnjA16 THR 83 H 0.12 0.40 0.22 -0.55 8.28 8.47 1wnjA16 THR 83 HA -0.15 0.19 1.11 -0.75 4.39 4.78 1wnjA16 THR 83 HB -0.14 -0.09 0.20 -0.04 4.32 4.24 1wnjA16 THR 83 HG23 -0.99 0.01 -0.02 -0.04 1.22 0.18 1wnjA16 TRP 84 H 0.16 0.78 0.32 -0.55 7.97 8.68 1wnjA16 TRP 84 HA 0.04 0.16 0.81 -0.75 4.62 4.87 1wnjA16 TRP 84 HB2 0.11 -0.00 -0.04 -0.04 3.23 3.26 1wnjA16 TRP 84 HB3 0.05 -0.08 0.18 -0.04 3.23 3.34 1wnjA16 TRP 84 HD1 0.02 -0.01 -0.02 -0.04 7.22 7.18 1wnjA16 TRP 84 HE1 0.01 0.07 -0.23 -0.04 10.20 10.01 1wnjA16 TRP 84 HE3 0.05 0.01 -0.17 -0.04 7.59 7.44 1wnjA16 TRP 84 HZ2 0.00 0.25 -0.07 -0.04 7.44 7.58 1wnjA16 TRP 84 HZ3 0.01 -0.17 -0.59 -0.04 7.13 6.33 1wnjA16 TRP 84 HH2 -0.00 -0.11 -0.42 -0.04 7.19 6.61 1wnjA16 ILE 85 H -0.86 0.71 0.19 -0.55 8.25 7.74 1wnjA16 ILE 85 HA -0.57 0.07 0.75 -0.75 4.18 3.67 1wnjA16 ILE 85 HB -0.29 -0.02 0.04 -0.04 1.89 1.58 1wnjA16 ILE 85 HG12 -0.23 -0.06 -0.62 -0.04 1.49 0.53 1wnjA16 ILE 85 HG13 -0.18 -0.01 -0.14 -0.04 1.21 0.84 1wnjA16 ILE 85 HG23 -0.21 0.02 -0.06 -0.04 0.93 0.65 1wnjA16 ILE 85 HD13 -0.21 0.03 -0.08 -0.04 0.88 0.58 1wnjA16 GLY 86 H -0.96 0.18 -0.06 -0.55 8.43 7.04 1wnjA16 GLY 86 HA2 -0.73 0.06 0.39 -0.51 4.01 3.22 1wnjA16 GLY 86 HA3 -0.22 0.27 0.37 -0.51 4.01 3.92 1wnjA16 GLU 87 H -0.07 0.31 0.33 -0.55 8.60 8.62 1wnjA16 GLU 87 HA -0.09 0.12 0.42 -0.75 4.29 3.99 1wnjA16 GLU 87 HB2 -0.03 0.03 0.21 -0.04 2.09 2.26 1wnjA16 GLU 87 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.02 1wnjA16 GLU 87 HG2 -0.03 0.02 0.12 -0.04 2.34 2.42 1wnjA16 GLU 87 HG3 -0.04 0.01 0.10 -0.04 2.34 2.37 1wnjA16 ASN 88 H -0.02 0.08 -0.36 -0.55 8.53 7.67 1wnjA16 ASN 88 HA -0.01 0.10 0.29 -0.75 4.76 4.38 1wnjA16 ASN 88 HB2 0.03 0.07 -0.14 -0.04 2.88 2.79 1wnjA16 ASN 88 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.69 1wnjA16 ASN 88 HD21 0.04 0.00 0.01 -0.04 7.03 7.05 1wnjA16 ASN 88 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1wnjA16 VAL 89 H -0.08 0.44 -0.35 -0.55 8.24 7.69 1wnjA16 VAL 89 HA -0.03 -0.06 0.55 -0.75 4.13 3.83 1wnjA16 VAL 89 HB -0.09 0.13 0.12 -0.04 2.12 2.25 1wnjA16 VAL 89 HG13 -0.16 -0.02 -0.06 -0.04 0.97 0.68 1wnjA16 VAL 89 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 1wnjA16 SER 90 H -0.03 0.08 0.22 -0.55 8.46 8.19 1wnjA16 SER 90 HA -0.02 0.16 0.51 -0.75 4.49 4.37 1wnjA16 SER 90 HB2 -0.01 0.14 0.18 -0.04 3.95 4.22 1wnjA16 SER 90 HB3 -0.02 -0.13 0.16 -0.04 3.93 3.90 1wnjA16 GLY 91 H -0.02 0.20 0.18 -0.55 8.43 8.24 1wnjA16 GLY 91 HA2 -0.03 0.14 0.33 -0.51 4.01 3.94 1wnjA16 GLY 91 HA3 -0.02 0.10 0.32 -0.51 4.01 3.90 1wnjA16 LEU 92 H -0.02 0.02 -0.34 -0.55 8.37 7.48 1wnjA16 LEU 92 HA -0.01 0.15 0.46 -0.75 4.35 4.19 1wnjA16 LEU 92 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1wnjA16 LEU 92 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1wnjA16 LEU 92 HG -0.01 0.03 0.03 -0.04 1.64 1.65 1wnjA16 LEU 92 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1wnjA16 LEU 92 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.66 1wnjA16 GLN 93 H -0.02 0.05 -0.11 -0.55 8.47 7.84 1wnjA16 GLN 93 HA -0.02 0.10 0.51 -0.75 4.36 4.20 1wnjA16 GLN 93 HB2 -0.03 -0.00 0.15 -0.04 2.15 2.23 1wnjA16 GLN 93 HB3 -0.03 0.04 0.05 -0.04 2.02 2.03 1wnjA16 GLN 93 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 1wnjA16 GLN 93 HG3 -0.01 0.05 0.06 -0.04 2.39 2.45 1wnjA16 GLN 93 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.97 1wnjA16 GLN 93 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1wnjA16 ARG 94 H -0.04 0.55 -0.27 -0.55 8.46 8.15 1wnjA16 ARG 94 HA -0.06 0.01 0.33 -0.75 4.34 3.86 1wnjA16 ARG 94 HB2 -0.07 0.12 -0.08 -0.04 1.90 1.83 1wnjA16 ARG 94 HB3 -0.04 0.07 0.02 -0.04 1.80 1.81 1wnjA16 ARG 94 HG2 -0.08 -0.06 0.01 -0.04 1.67 1.50 1wnjA16 ARG 94 HG3 -0.09 0.06 -0.08 -0.04 1.67 1.52 1wnjA16 ARG 94 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1wnjA16 ARG 94 HD3 -0.04 -0.02 -0.18 -0.04 3.22 2.94 1wnjA16 ALA 95 H -0.02 0.41 -0.37 -0.55 8.40 7.87 1wnjA16 ALA 95 HA -0.00 -0.00 0.38 -0.75 4.34 3.96 1wnjA16 ALA 95 HB3 -0.00 0.04 0.08 -0.04 1.41 1.48 1wnjA16 LYS 96 H -0.02 0.40 -0.44 -0.55 8.42 7.82 1wnjA16 LYS 96 HA 0.01 0.19 0.52 -0.75 4.32 4.28 1wnjA16 LYS 96 HB2 -0.05 0.13 0.19 -0.04 1.87 2.10 1wnjA16 LYS 96 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 1wnjA16 LYS 96 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 1wnjA16 LYS 96 HG3 -0.00 0.14 0.05 -0.04 1.46 1.60 1wnjA16 LYS 96 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1wnjA16 LYS 96 HD3 -0.02 0.06 0.16 -0.04 1.68 1.85 1wnjA16 LYS 96 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1wnjA16 LYS 96 HE3 -0.00 -0.06 -0.09 -0.04 2.99 2.79 1wnjA16 THR 97 H -0.01 0.27 -0.09 -0.55 8.28 7.91 1wnjA16 THR 97 HA 0.22 -0.03 0.29 -0.75 4.39 4.12 1wnjA16 THR 97 HB -0.00 0.27 0.13 -0.04 4.32 4.68 1wnjA16 THR 97 HG23 -0.09 -0.02 -0.07 -0.04 1.22 1.00 1wnjA16 GLY 98 H 0.03 0.30 -0.49 -0.55 8.43 7.72 1wnjA16 GLY 98 HA2 0.04 -0.03 0.30 -0.51 4.01 3.82 1wnjA16 GLY 98 HA3 0.02 0.04 0.25 -0.51 4.01 3.82 1wnjA16 THR 99 H 0.05 0.60 -0.34 -0.55 8.28 8.04 1wnjA16 THR 99 HA 0.04 0.07 0.74 -0.75 4.39 4.49 1wnjA16 THR 99 HB 0.03 0.17 0.09 -0.04 4.32 4.56 1wnjA16 THR 99 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.15 1wnjA16 ASP 100 H 0.10 0.36 0.00 -0.55 8.40 8.31 1wnjA16 ASP 100 HA 0.07 0.11 0.35 -0.75 4.63 4.40 1wnjA16 ASP 100 HB2 0.16 -0.01 -0.02 -0.04 2.71 2.79 1wnjA16 ASP 100 HB3 0.23 -0.10 -0.08 -0.04 2.70 2.71 1wnjA16 LYS 101 H 0.18 0.57 0.06 -0.55 8.42 8.67 1wnjA16 LYS 101 HA 0.28 -0.00 0.30 -0.75 4.32 4.15 1wnjA16 LYS 101 HB2 0.14 0.05 0.02 -0.04 1.87 2.03 1wnjA16 LYS 101 HB3 0.17 0.00 -0.07 -0.04 1.79 1.85 1wnjA16 LYS 101 HG2 0.35 -0.04 -0.03 -0.04 1.46 1.70 1wnjA16 LYS 101 HG3 0.33 0.12 0.04 -0.04 1.46 1.90 1wnjA16 LYS 101 HD2 0.06 -0.04 -0.11 -0.04 1.69 1.57 1wnjA16 LYS 101 HD3 0.10 0.06 -0.09 -0.04 1.68 1.71 1wnjA16 LYS 101 HE2 0.12 0.01 -0.09 -0.04 2.99 2.99 1wnjA16 LYS 101 HE3 0.14 -0.02 -0.09 -0.04 2.99 2.98 1wnjA16 THR 102 H 0.06 0.21 -0.43 -0.55 8.28 7.58 1wnjA16 THR 102 HA 0.03 0.05 0.20 -0.75 4.39 3.92 1wnjA16 THR 102 HB 0.03 0.02 -0.01 -0.04 4.32 4.33 1wnjA16 THR 102 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 1wnjA16 LEU 103 H -0.02 0.52 -0.42 -0.55 8.37 7.89 1wnjA16 LEU 103 HA -0.09 0.04 0.31 -0.75 4.35 3.86 1wnjA16 LEU 103 HB2 -0.11 0.13 0.13 -0.04 1.64 1.75 1wnjA16 LEU 103 HB3 -0.17 -0.05 -0.09 -0.04 1.64 1.29 1wnjA16 LEU 103 HG -0.02 0.05 0.01 -0.04 1.64 1.64 1wnjA16 LEU 103 HD13 -0.04 0.04 -0.11 -0.04 0.93 0.78 1wnjA16 LEU 103 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.56 1wnjA16 VAL 104 H -0.17 0.32 -0.05 -0.55 8.24 7.79 1wnjA16 VAL 104 HA -0.35 -0.02 0.40 -0.75 4.13 3.41 1wnjA16 VAL 104 HB -0.39 -0.03 0.02 -0.04 2.12 1.68 1wnjA16 VAL 104 HG13 -0.23 0.06 -0.02 -0.04 0.97 0.73 1wnjA16 VAL 104 HG23 -0.05 0.00 -0.11 -0.04 0.95 0.75 1wnjA16 LYS 105 H -0.07 0.48 -0.49 -0.55 8.42 7.78 1wnjA16 LYS 105 HA -0.17 0.03 0.18 -0.75 4.32 3.61 1wnjA16 LYS 105 HB2 0.02 0.04 -0.11 -0.04 1.87 1.78 1wnjA16 LYS 105 HB3 0.00 0.10 0.03 -0.04 1.79 1.88 1wnjA16 LYS 105 HG2 0.12 -0.01 -0.21 -0.04 1.46 1.31 1wnjA16 LYS 105 HG3 0.19 0.00 -0.14 -0.04 1.46 1.47 1wnjA16 LYS 105 HD2 0.18 0.02 -0.10 -0.04 1.69 1.75 1wnjA16 LYS 105 HD3 0.10 -0.05 -0.12 -0.04 1.68 1.57 1wnjA16 LYS 105 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.89 1wnjA16 LYS 105 HE3 0.04 0.06 -0.19 -0.04 2.99 2.85 1wnjA16 GLU 106 H -0.09 0.64 -0.12 -0.55 8.60 8.49 1wnjA16 GLU 106 HA -0.06 -0.02 0.27 -0.75 4.29 3.73 1wnjA16 GLU 106 HB2 -0.12 0.17 0.14 -0.04 2.09 2.25 1wnjA16 GLU 106 HB3 -0.09 -0.10 0.01 -0.04 1.99 1.76 1wnjA16 GLU 106 HG2 -0.04 0.11 0.09 -0.04 2.34 2.45 1wnjA16 GLU 106 HG3 -0.06 -0.06 0.01 -0.04 2.34 2.19 1wnjA16 VAL 107 H -0.22 0.27 -0.61 -0.55 8.24 7.13 1wnjA16 VAL 107 HA -0.26 0.05 0.66 -0.75 4.13 3.83 1wnjA16 VAL 107 HB -0.40 0.12 0.06 -0.04 2.12 1.87 1wnjA16 VAL 107 HG13 -0.37 -0.03 -0.22 -0.04 0.97 0.31 1wnjA16 VAL 107 HG23 -0.28 -0.01 -0.10 -0.04 0.95 0.52 1wnjA16 VAL 108 H -0.30 0.58 0.01 -0.55 8.24 7.98 1wnjA16 VAL 108 HA -0.53 0.07 0.37 -0.75 4.13 3.28 1wnjA16 VAL 108 HB -0.31 0.09 -0.02 -0.04 2.12 1.83 1wnjA16 VAL 108 HG13 -0.33 -0.01 -0.08 -0.04 0.97 0.51 1wnjA16 VAL 108 HG23 -0.37 -0.02 -0.11 -0.04 0.95 0.42 1wnjA16 GLN 109 H -0.14 0.24 -0.66 -0.55 8.47 7.37 1wnjA16 GLN 109 HA 0.22 -0.00 0.12 -0.75 4.36 3.95 1wnjA16 GLN 109 HB2 -0.01 -0.02 -0.00 -0.04 2.15 2.08 1wnjA16 GLN 109 HB3 0.07 -0.06 0.01 -0.04 2.02 1.99 1wnjA16 GLN 109 HG2 0.04 -0.02 -0.20 -0.04 2.40 2.17 1wnjA16 GLN 109 HG3 -0.05 0.15 -0.09 -0.04 2.39 2.36 1wnjA16 GLN 109 HE21 -0.03 0.04 -0.00 -0.04 6.97 6.94 1wnjA16 GLN 109 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.56 1wnjA16 ASN 110 H 0.07 0.10 -0.60 -0.55 8.53 7.55 1wnjA16 ASN 110 HA 0.20 0.11 0.71 -0.75 4.76 5.03 1wnjA16 ASN 110 HB2 0.13 -0.05 0.02 -0.04 2.88 2.94 1wnjA16 ASN 110 HB3 0.22 -0.01 0.11 -0.04 2.79 3.07 1wnjA16 ASN 110 HD21 0.19 -0.03 -0.00 -0.04 7.03 7.14 1wnjA16 ASN 110 HD22 0.18 -0.00 -0.03 -0.04 7.74 7.85 1wnjA16 PHE 111 H 0.31 0.48 0.15 -0.55 8.34 8.73 1wnjA16 PHE 111 HA 0.54 0.02 0.48 -0.75 4.62 4.91 1wnjA16 PHE 111 HB2 0.50 -0.08 -0.02 -0.04 3.15 3.51 1wnjA16 PHE 111 HB3 0.40 0.14 -0.22 -0.04 3.06 3.34 1wnjA16 PHE 111 HD2 0.20 0.11 -0.19 -0.04 7.28 7.37 1wnjA16 PHE 111 HE2 0.12 -0.09 -0.33 -0.04 7.38 7.04 1wnjA16 PHE 111 HZ 0.11 -0.08 -0.18 -0.04 7.32 7.13 1wnjA16 ALA 112 H 0.34 0.55 0.32 -0.55 8.40 9.06 1wnjA16 ALA 112 HA -0.10 0.17 0.83 -0.75 4.34 4.48 1wnjA16 ALA 112 HB3 0.07 0.01 0.13 -0.04 1.41 1.57 1wnjA16 LYS 113 H 0.17 0.30 0.35 -0.55 8.42 8.69 1wnjA16 LYS 113 HA -0.01 0.15 0.66 -0.75 4.32 4.36 1wnjA16 LYS 113 HB2 0.06 -0.03 -0.04 -0.04 1.87 1.82 1wnjA16 LYS 113 HB3 0.04 -0.00 0.12 -0.04 1.79 1.91 1wnjA16 LYS 113 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.35 1wnjA16 LYS 113 HG3 -0.05 0.09 0.10 -0.04 1.46 1.57 1wnjA16 LYS 113 HD2 -0.02 -0.18 -0.44 -0.04 1.69 1.01 1wnjA16 LYS 113 HD3 -0.00 0.04 -0.25 -0.04 1.68 1.43 1wnjA16 LYS 113 HE2 -0.04 0.20 -0.01 -0.04 2.99 3.10 1wnjA16 LYS 113 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.79 1wnjA16 GLU 114 H 0.15 0.23 0.21 -0.55 8.60 8.64 1wnjA16 GLU 114 HA 0.30 0.13 1.01 -0.75 4.29 4.98 1wnjA16 GLU 114 HB2 0.20 0.07 0.14 -0.04 2.09 2.46 1wnjA16 GLU 114 HB3 0.42 -0.00 -0.06 -0.04 1.99 2.31 1wnjA16 GLU 114 HG2 0.19 -0.04 0.02 -0.04 2.34 2.47 1wnjA16 GLU 114 HG3 0.12 -0.01 -0.19 -0.04 2.34 2.22 1wnjA16 PHE 115 H 0.23 0.67 0.43 -0.55 8.34 9.12 1wnjA16 PHE 115 HA 0.00 0.15 0.78 -0.75 4.62 4.80 1wnjA16 PHE 115 HB2 -0.03 0.02 -0.36 -0.04 3.15 2.73 1wnjA16 PHE 115 HB3 -0.01 -0.09 -0.07 -0.04 3.06 2.85 1wnjA16 PHE 115 HD2 -0.09 0.02 -0.16 -0.04 7.28 7.01 1wnjA16 PHE 115 HE2 -0.19 0.04 -0.01 -0.04 7.38 7.18 1wnjA16 PHE 115 HZ -1.09 -0.02 -0.13 -0.04 7.32 6.04 1wnjA16 VAL 116 H 0.31 0.26 0.14 -0.55 8.24 8.40 1wnjA16 VAL 116 HA 0.10 0.25 0.93 -0.75 4.13 4.65 1wnjA16 VAL 116 HB 0.04 -0.03 0.07 -0.04 2.12 2.17 1wnjA16 VAL 116 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 1wnjA16 VAL 116 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 1wnjA16 ILE 117 H 0.11 0.73 0.33 -0.55 8.25 8.87 1wnjA16 ILE 117 HA 0.22 0.10 0.84 -0.75 4.18 4.58 1wnjA16 ILE 117 HB 0.29 0.05 -0.01 -0.04 1.89 2.18 1wnjA16 ILE 117 HG12 0.17 0.02 -0.16 -0.04 1.49 1.48 1wnjA16 ILE 117 HG13 0.33 0.14 -0.32 -0.04 1.21 1.32 1wnjA16 ILE 117 HG23 0.32 -0.04 -0.09 -0.04 0.93 1.08 1wnjA16 ILE 117 HD13 -0.36 -0.00 -0.25 -0.04 0.88 0.22 1wnjA16 SER 118 H 0.07 0.13 0.13 -0.55 8.46 8.24 1wnjA16 SER 118 HA -0.71 0.20 0.53 -0.75 4.49 3.76 1wnjA16 SER 118 HB2 -0.17 -0.07 0.11 -0.04 3.95 3.77 1wnjA16 SER 118 HB3 -0.18 0.16 -0.12 -0.04 3.93 3.75 1wnjA16 ASP 119 H 0.27 0.15 0.07 -0.55 8.40 8.34 1wnjA16 ASP 119 HA 0.25 0.19 0.89 -0.75 4.63 5.21 1wnjA16 ASP 119 HB2 0.04 0.16 -0.04 -0.04 2.71 2.84 1wnjA16 ASP 119 HB3 0.03 -0.02 0.17 -0.04 2.70 2.84 1wnjA16 ARG 120 H 0.17 0.25 0.14 -0.55 8.46 8.46 1wnjA16 ARG 120 HA -0.11 0.12 0.42 -0.75 4.34 4.01 1wnjA16 ARG 120 HB2 -0.12 0.09 0.09 -0.04 1.90 1.91 1wnjA16 ARG 120 HB3 -0.05 -0.04 -0.00 -0.04 1.80 1.67 1wnjA16 ARG 120 HG2 -0.15 -0.11 0.05 -0.04 1.67 1.42 1wnjA16 ARG 120 HG3 -0.33 0.10 0.11 -0.04 1.67 1.50 1wnjA16 ARG 120 HD2 -0.17 0.21 -0.00 -0.04 3.22 3.22 1wnjA16 ARG 120 HD3 -0.15 0.07 0.01 -0.04 3.22 3.10 1wnjA16 LYS 121 H 0.01 -0.01 -0.21 -0.55 8.42 7.65 1wnjA16 LYS 121 HA -0.04 0.18 0.67 -0.75 4.32 4.38 1wnjA16 LYS 121 HB2 -0.03 -0.08 0.08 -0.04 1.87 1.80 1wnjA16 LYS 121 HB3 -0.04 0.06 0.00 -0.04 1.79 1.77 1wnjA16 LYS 121 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 1wnjA16 LYS 121 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1wnjA16 LYS 121 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1wnjA16 LYS 121 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1wnjA16 LYS 121 HE2 0.01 -0.05 0.05 -0.04 2.99 2.95 1wnjA16 LYS 121 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1wnjA16 GLU 122 H -0.06 -0.02 -0.12 -0.55 8.60 7.85 1wnjA16 GLU 122 HA -0.32 0.08 0.38 -0.75 4.29 3.67 1wnjA16 GLU 122 HB2 -0.17 -0.05 0.14 -0.04 2.09 1.96 1wnjA16 GLU 122 HB3 -0.12 0.05 0.12 -0.04 1.99 2.00 1wnjA16 GLU 122 HG2 -0.50 0.01 0.02 -0.04 2.34 1.83 1wnjA16 GLU 122 HG3 -1.82 0.02 0.02 -0.04 2.34 0.52 1wnjA16 LEU 123 H 0.01 0.37 -0.26 -0.55 8.37 7.94 1wnjA16 LEU 123 HA 0.11 -0.02 0.16 -0.75 4.35 3.84 1wnjA16 LEU 123 HB2 0.08 0.04 0.04 -0.04 1.64 1.76 1wnjA16 LEU 123 HB3 -0.05 0.23 -0.04 -0.04 1.64 1.74 1wnjA16 LEU 123 HG -0.16 0.03 -0.10 -0.04 1.64 1.37 1wnjA16 LEU 123 HD13 -0.22 -0.01 -0.28 -0.04 0.93 0.37 1wnjA16 LEU 123 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1wnjA16 GLU 124 H 0.01 0.26 -0.79 -0.55 8.60 7.53 1wnjA16 GLU 124 HA 0.07 -0.02 0.43 -0.75 4.29 4.02 1wnjA16 GLU 124 HB2 0.01 0.14 0.11 -0.04 2.09 2.31 1wnjA16 GLU 124 HB3 0.01 -0.17 0.06 -0.04 1.99 1.85 1wnjA16 GLU 124 HG2 -0.02 0.12 0.05 -0.04 2.34 2.45 1wnjA16 GLU 124 HG3 -0.02 0.02 0.08 -0.04 2.34 2.38 1wnjA16 GLU 125 H -0.11 0.13 0.17 -0.55 8.60 8.25 1wnjA16 GLU 125 HA -0.37 0.14 0.30 -0.75 4.29 3.60 1wnjA16 GLU 125 HB2 -0.27 -0.02 0.07 -0.04 2.09 1.83 1wnjA16 GLU 125 HB3 -0.33 0.03 0.07 -0.04 1.99 1.72 1wnjA16 GLU 125 HG2 -1.33 0.09 0.01 -0.04 2.34 1.08 1wnjA16 GLU 125 HG3 -1.23 -0.05 0.05 -0.04 2.34 1.07 1wnjA16 ASP 126 H -0.02 0.04 -0.51 -0.55 8.40 7.36 1wnjA16 ASP 126 HA -0.01 0.09 0.33 -0.75 4.63 4.30 1wnjA16 ASP 126 HB2 0.01 -0.01 0.07 -0.04 2.71 2.73 1wnjA16 ASP 126 HB3 0.05 0.02 0.06 -0.04 2.70 2.80 1wnjA16 PHE 127 H 0.29 0.29 -0.07 -0.55 8.34 8.31 1wnjA16 PHE 127 HA 0.01 0.08 0.30 -0.75 4.62 4.26 1wnjA16 PHE 127 HB2 0.04 -0.00 0.09 -0.04 3.15 3.24 1wnjA16 PHE 127 HB3 0.00 0.00 0.10 -0.04 3.06 3.12 1wnjA16 PHE 127 HD2 0.01 0.08 0.02 -0.04 7.28 7.35 1wnjA16 PHE 127 HE2 0.02 0.01 -0.16 -0.04 7.38 7.21 1wnjA16 PHE 127 HZ 0.11 -0.04 -0.10 -0.04 7.32 7.26 1wnjA16 ILE 128 H -0.21 0.21 -0.43 -0.55 8.25 7.28 1wnjA16 ILE 128 HA -0.60 0.02 0.26 -0.75 4.18 3.10 1wnjA16 ILE 128 HB -0.49 0.04 0.06 -0.04 1.89 1.46 1wnjA16 ILE 128 HG12 -1.93 -0.04 -0.10 -0.04 1.49 -0.63 1wnjA16 ILE 128 HG13 -0.71 0.07 -0.11 -0.04 1.21 0.42 1wnjA16 ILE 128 HG23 -0.61 0.00 -0.19 -0.04 0.93 0.10 1wnjA16 ILE 128 HD13 -0.52 -0.02 -0.16 -0.04 0.88 0.14 1wnjA16 LYS 129 H -0.17 0.66 -0.14 -0.55 8.42 8.21 1wnjA16 LYS 129 HA 0.01 0.03 0.38 -0.75 4.32 3.99 1wnjA16 LYS 129 HB2 0.00 0.15 0.19 -0.04 1.87 2.17 1wnjA16 LYS 129 HB3 0.09 -0.02 -0.02 -0.04 1.79 1.80 1wnjA16 LYS 129 HG2 0.37 0.01 0.02 -0.04 1.46 1.82 1wnjA16 LYS 129 HG3 -0.08 0.03 0.05 -0.04 1.46 1.41 1wnjA16 LYS 129 HD2 0.07 0.00 -0.01 -0.04 1.69 1.71 1wnjA16 LYS 129 HD3 0.11 -0.02 -0.02 -0.04 1.68 1.70 1wnjA16 LYS 129 HE2 -0.07 0.04 -0.37 -0.04 2.99 2.55 1wnjA16 LYS 129 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 1wnjA16 SER 130 H -0.00 0.37 -0.18 -0.55 8.46 8.10 1wnjA16 SER 130 HA 0.03 0.03 0.37 -0.75 4.49 4.17 1wnjA16 SER 130 HB2 0.04 -0.00 0.11 -0.04 3.95 4.06 1wnjA16 SER 130 HB3 0.05 0.07 0.15 -0.04 3.93 4.17 1wnjA16 GLU 131 H -0.04 0.65 -0.13 -0.55 8.60 8.54 1wnjA16 GLU 131 HA -0.03 0.00 0.44 -0.75 4.29 3.95 1wnjA16 GLU 131 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.04 1wnjA16 GLU 131 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 1wnjA16 GLU 131 HG2 -0.53 -0.05 -0.02 -0.04 2.34 1.70 1wnjA16 GLU 131 HG3 -0.50 0.04 -0.12 -0.04 2.34 1.72 1wnjA16 LEU 132 H 0.00 0.77 -0.02 -0.55 8.37 8.58 1wnjA16 LEU 132 HA 0.01 0.01 0.30 -0.75 4.35 3.91 1wnjA16 LEU 132 HB2 0.07 0.08 0.06 -0.04 1.64 1.81 1wnjA16 LEU 132 HB3 0.20 -0.01 -0.06 -0.04 1.64 1.73 1wnjA16 LEU 132 HG 0.06 0.06 -0.01 -0.04 1.64 1.71 1wnjA16 LEU 132 HD13 -0.56 -0.03 -0.18 -0.04 0.93 0.12 1wnjA16 LEU 132 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.77 1wnjA16 LYS 133 H 0.06 0.52 -0.31 -0.55 8.42 8.14 1wnjA16 LYS 133 HA 0.05 -0.01 0.51 -0.75 4.32 4.13 1wnjA16 LYS 133 HB2 0.04 0.09 0.22 -0.04 1.87 2.19 1wnjA16 LYS 133 HB3 0.03 -0.07 0.01 -0.04 1.79 1.72 1wnjA16 LYS 133 HG2 0.10 -0.02 0.02 -0.04 1.46 1.52 1wnjA16 LYS 133 HG3 0.07 -0.05 -0.13 -0.04 1.46 1.31 1wnjA16 LYS 133 HD2 0.01 -0.02 0.02 -0.04 1.69 1.67 1wnjA16 LYS 133 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1wnjA16 LYS 133 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1wnjA16 LYS 133 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1wnjA16 LYS 134 H 0.01 0.58 -0.04 -0.55 8.42 8.41 1wnjA16 LYS 134 HA 0.00 -0.02 0.47 -0.75 4.32 4.02 1wnjA16 LYS 134 HB2 -0.02 0.13 0.25 -0.04 1.87 2.19 1wnjA16 LYS 134 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 1wnjA16 LYS 134 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 1wnjA16 LYS 134 HG3 0.01 0.06 0.10 -0.04 1.46 1.58 1wnjA16 LYS 134 HD2 0.01 0.01 -0.16 -0.04 1.69 1.51 1wnjA16 LYS 134 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1wnjA16 LYS 134 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.92 1wnjA16 LYS 134 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.87 1wnjA16 ALA 135 H -0.02 0.68 -0.07 -0.55 8.40 8.44 1wnjA16 ALA 135 HA -0.03 -0.05 0.25 -0.75 4.34 3.75 1wnjA16 ALA 135 HB3 -0.04 0.00 0.01 -0.04 1.41 1.34 1wnjA16 GLY 136 H 0.01 0.30 -0.49 -0.55 8.43 7.70 1wnjA16 GLY 136 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 1wnjA16 GLY 136 HA3 0.00 -0.05 0.29 -0.51 4.01 3.74 1wnjA16 GLY 137 H -0.02 0.02 0.12 -0.55 8.43 8.00 1wnjA16 GLY 137 HA2 -0.04 -0.04 0.38 -0.51 4.01 3.80 1wnjA16 GLY 137 HA3 -0.04 0.19 0.67 -0.51 4.01 4.31 1wnjA16 ALA 138 H -0.08 0.17 0.14 -0.55 8.40 8.08 1wnjA16 ALA 138 HA -0.23 0.10 0.79 -0.75 4.34 4.25 1wnjA16 ALA 138 HB3 -0.17 -0.00 0.11 -0.04 1.41 1.30 1wnjA16 ASN 139 H -0.24 0.22 -0.05 -0.55 8.53 7.91 1wnjA16 ASN 139 HA -0.11 0.03 0.32 -0.75 4.76 4.25 1wnjA16 ASN 139 HB2 -0.05 0.14 0.02 -0.04 2.88 2.95 1wnjA16 ASN 139 HB3 -0.01 0.03 0.06 -0.04 2.79 2.82 1wnjA16 ASN 139 HD21 0.03 0.05 -0.01 -0.04 7.03 7.05 1wnjA16 ASN 139 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.69 1wnjA16 TYR 140 H -0.04 0.19 -0.03 -0.55 8.29 7.85 1wnjA16 TYR 140 HA 0.00 0.18 0.84 -0.75 4.56 4.83 1wnjA16 TYR 140 HB2 0.01 -0.01 0.18 -0.04 3.06 3.20 1wnjA16 TYR 140 HB3 0.00 0.01 0.09 -0.04 2.98 3.04 1wnjA16 TYR 140 HD2 0.00 0.09 -0.03 -0.04 7.15 7.17 1wnjA16 TYR 140 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.83 1wnjA16 ASP 141 H 0.13 0.51 -0.12 -0.55 8.40 8.37 1wnjA16 ASP 141 HA 0.07 0.06 0.61 -0.75 4.63 4.62 1wnjA16 ASP 141 HB2 0.06 -0.01 -0.12 -0.04 2.71 2.61 1wnjA16 ASP 141 HB3 0.07 0.08 0.01 -0.04 2.70 2.81 1wnjA16 ALA 142 H 0.05 0.35 0.08 -0.55 8.40 8.33 1wnjA16 ALA 142 HA 0.03 0.19 0.32 -0.75 4.34 4.13 1wnjA16 ALA 142 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 1wnjA16 GLN 143 H 0.02 0.55 0.15 -0.55 8.47 8.65 1wnjA16 GLN 143 HA 0.02 0.03 0.38 -0.75 4.36 4.03 1wnjA16 GLN 143 HB2 0.04 0.05 -0.02 -0.04 2.15 2.18 1wnjA16 GLN 143 HB3 0.03 -0.02 0.02 -0.04 2.02 2.00 1wnjA16 GLN 143 HG2 0.04 0.02 -0.27 -0.04 2.40 2.14 1wnjA16 GLN 143 HG3 0.04 0.01 -0.03 -0.04 2.39 2.38 1wnjA16 GLN 143 HE21 0.03 0.53 0.42 -0.04 6.97 7.90 1wnjA16 GLN 143 HE22 0.02 -0.07 0.10 -0.04 7.69 7.70 1wnjA16 THR 144 H 0.01 0.08 0.09 -0.55 8.28 7.92 1wnjA16 THR 144 HA 0.01 0.04 0.37 -0.75 4.39 4.05 1wnjA16 THR 144 HB 0.01 0.08 0.48 -0.04 4.32 4.85 1wnjA16 THR 144 HG23 0.01 -0.00 0.09 -0.04 1.22 1.27 1wnjA16 GLU 145 H 0.00 0.10 -0.01 -0.55 8.60 8.15 1wnjA16 GLU 145 HA -0.00 0.18 0.33 -0.75 4.29 4.04 1wnjA16 GLU 145 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 1wnjA16 GLU 145 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.99 1wnjA16 GLU 145 HG2 0.01 -0.13 -0.03 -0.04 2.34 2.14 1wnjA16 GLU 145 HG3 0.00 0.07 -0.04 -0.04 2.34 2.33