============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 2 0.900 7.929 27.970 30.236 -99.200 -91.000 PHE 15 1.000 15.501 11.009 41.526 -99.200 -91.000 TYR 21 0.840 25.693 4.531 43.794 -99.200 -91.000 PHE 36 1.000 27.485 12.228 64.610 -99.200 -91.000 TYR 55 0.840 22.505 11.876 67.173 -99.200 -91.000 TYR 56 0.840 21.315 19.452 63.158 -99.200 -91.000 TRP 61 1.040 25.704 10.230 49.058 -99.200 -91.000 TRP6 61 1.020 24.203 10.558 50.839 -99.200 -91.000 TRP 68 1.040 21.106 19.427 37.343 -99.200 -91.000 TRP6 68 1.020 20.956 18.623 39.570 -99.200 -91.000 TYR 73 0.840 17.800 18.826 33.191 -99.200 -91.000 PHE 79 1.000 16.811 16.971 42.570 -99.200 -91.000 TRP 87 1.040 23.189 3.641 48.307 -99.200 -91.000 TRP6 87 1.020 24.863 4.862 49.428 -99.200 -91.000 TYR 94 0.840 30.028 0.605 63.829 -99.200 -91.000 HIS 112 0.900 25.761 22.596 39.662 -99.200 -91.000 PHE 118 1.000 18.752 11.697 55.115 -99.200 -91.000 PHE 126 1.000 25.697 7.160 74.065 -99.200 -91.000 PHE 145 1.000 26.744 7.949 65.783 -99.200 -91.000 TRP 148 1.040 25.132 -3.968 60.576 -99.200 -91.000 TRP6 148 1.020 25.907 -3.731 62.794 -99.200 -91.000 TYR 150 0.840 27.851 -0.864 51.173 -99.200 -91.000 PHE 153 1.000 39.979 -2.799 51.448 -99.200 -91.000 TYR 169 0.840 23.770 20.373 75.214 -99.200 -91.000 TYR 170 0.840 16.709 22.929 76.699 -99.200 -91.000 TYR 175 0.840 22.258 14.815 82.498 -99.200 -91.000 HIS 188 0.900 42.597 -2.847 60.649 -99.200 -91.000 TYR 189 0.840 34.831 -3.836 64.333 -99.200 -91.000 TYR 196 0.840 33.273 -3.439 58.141 -99.200 -91.000 PHE 205 1.000 27.189 12.773 80.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wnjA1 LEU 0 HA -0.04 0.02 0.23 -0.75 4.35 3.81 2wnjA1 LEU 0 HB2 -0.16 -0.05 0.12 -0.04 1.64 1.50 2wnjA1 LEU 0 HB3 -0.13 0.04 -0.04 -0.04 1.64 1.47 2wnjA1 LEU 0 HG -0.05 0.00 0.05 -0.04 1.64 1.61 2wnjA1 LEU 0 HD13 -0.05 0.01 0.05 -0.04 0.93 0.89 2wnjA1 LEU 0 HD23 -0.07 0.02 0.01 -0.04 0.89 0.80 2wnjA1 HIS 1 H -0.10 0.20 0.12 -0.55 8.41 8.09 2wnjA1 HIS 1 HA -0.01 0.08 0.48 -0.75 4.63 4.42 2wnjA1 HIS 1 HB2 -0.00 0.00 0.17 -0.04 3.26 3.39 2wnjA1 HIS 1 HB3 -0.01 0.04 0.00 -0.04 3.20 3.20 2wnjA1 HIS 1 HD2 -0.01 -0.00 0.02 -0.04 6.97 6.93 2wnjA1 HIS 1 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 2wnjA1 SER 2 H 0.08 0.17 -0.08 -0.55 8.46 8.08 2wnjA1 SER 2 HA 0.04 0.11 0.44 -0.75 4.49 4.33 2wnjA1 SER 2 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 2wnjA1 SER 2 HB3 0.04 0.01 0.11 -0.04 3.93 4.05 2wnjA1 GLN 3 H 0.01 0.15 -0.26 -0.55 8.47 7.82 2wnjA1 GLN 3 HA -0.02 0.04 0.50 -0.75 4.36 4.13 2wnjA1 GLN 3 HB2 -0.01 0.11 0.14 -0.04 2.15 2.34 2wnjA1 GLN 3 HB3 -0.02 0.00 -0.03 -0.04 2.02 1.94 2wnjA1 GLN 3 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 2wnjA1 GLN 3 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.36 2wnjA1 GLN 3 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2wnjA1 GLN 3 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 2wnjA1 ALA 4 H 0.02 0.68 -0.08 -0.55 8.40 8.48 2wnjA1 ALA 4 HA -0.01 0.00 0.46 -0.75 4.34 4.04 2wnjA1 ALA 4 HB3 0.04 0.01 0.09 -0.04 1.41 1.52 2wnjA1 ASN 5 H 0.03 0.65 -0.10 -0.55 8.53 8.56 2wnjA1 ASN 5 HA 0.03 0.01 0.48 -0.75 4.76 4.53 2wnjA1 ASN 5 HB2 0.02 0.08 0.15 -0.04 2.88 3.10 2wnjA1 ASN 5 HB3 0.06 0.03 -0.06 -0.04 2.79 2.78 2wnjA1 ASN 5 HD21 -0.03 -0.07 -0.10 -0.04 7.03 6.79 2wnjA1 ASN 5 HD22 0.02 0.02 -0.13 -0.04 7.74 7.62 2wnjA1 LEU 6 H -0.05 0.52 -0.14 -0.55 8.37 8.14 2wnjA1 LEU 6 HA -0.27 0.03 0.44 -0.75 4.35 3.80 2wnjA1 LEU 6 HB2 -0.09 0.03 0.14 -0.04 1.64 1.68 2wnjA1 LEU 6 HB3 -0.09 0.09 0.18 -0.04 1.64 1.78 2wnjA1 LEU 6 HG -0.23 -0.00 -0.14 -0.04 1.64 1.23 2wnjA1 LEU 6 HD13 -0.42 -0.02 0.05 -0.04 0.93 0.50 2wnjA1 LEU 6 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.85 2wnjA1 MET 7 H -0.09 0.57 -0.04 -0.55 8.47 8.36 2wnjA1 MET 7 HA -0.14 -0.00 0.47 -0.75 4.52 4.09 2wnjA1 MET 7 HB2 -0.05 0.09 0.18 -0.04 2.15 2.33 2wnjA1 MET 7 HB3 -0.06 -0.04 0.05 -0.04 2.03 1.94 2wnjA1 MET 7 HG2 -0.05 -0.05 0.05 -0.04 2.63 2.54 2wnjA1 MET 7 HG3 -0.06 0.12 0.09 -0.04 2.56 2.68 2wnjA1 MET 7 HE3 -0.02 0.00 -0.26 -0.04 2.10 1.78 2wnjA1 ARG 8 H -0.07 0.58 -0.17 -0.55 8.46 8.25 2wnjA1 ARG 8 HA -0.05 -0.00 0.37 -0.75 4.34 3.91 2wnjA1 ARG 8 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 2wnjA1 ARG 8 HB3 0.06 0.12 0.18 -0.04 1.80 2.11 2wnjA1 ARG 8 HG2 0.15 0.00 -0.15 -0.04 1.67 1.63 2wnjA1 ARG 8 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 2wnjA1 ARG 8 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.13 2wnjA1 ARG 8 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.13 2wnjA1 LEU 9 H -0.22 0.58 -0.06 -0.55 8.37 8.13 2wnjA1 LEU 9 HA -0.72 0.01 0.39 -0.75 4.35 3.28 2wnjA1 LEU 9 HB2 -1.08 0.02 0.10 -0.04 1.64 0.64 2wnjA1 LEU 9 HB3 -0.74 0.08 0.17 -0.04 1.64 1.11 2wnjA1 LEU 9 HG -1.29 0.00 -0.34 -0.04 1.64 -0.03 2wnjA1 LEU 9 HD13 -1.72 -0.01 -0.10 -0.04 0.93 -0.93 2wnjA1 LEU 9 HD23 -1.55 -0.01 -0.16 -0.04 0.89 -0.87 2wnjA1 LYS 10 H -0.56 0.63 -0.08 -0.55 8.42 7.86 2wnjA1 LYS 10 HA -1.00 0.02 0.43 -0.75 4.32 3.02 2wnjA1 LYS 10 HB2 -0.31 0.10 0.15 -0.04 1.87 1.77 2wnjA1 LYS 10 HB3 -0.26 -0.06 0.03 -0.04 1.79 1.45 2wnjA1 LYS 10 HG2 -1.14 -0.05 -0.00 -0.04 1.46 0.23 2wnjA1 LYS 10 HG3 -0.87 0.15 0.08 -0.04 1.46 0.79 2wnjA1 LYS 10 HD2 -0.31 -0.03 -0.01 -0.04 1.69 1.29 2wnjA1 LYS 10 HD3 -0.19 -0.01 -0.01 -0.04 1.68 1.43 2wnjA1 LYS 10 HE2 0.15 -0.00 0.01 -0.04 2.99 3.10 2wnjA1 LYS 10 HE3 0.12 -0.01 -0.01 -0.04 2.99 3.05 2wnjA1 SER 11 H -0.22 0.65 -0.16 -0.55 8.46 8.18 2wnjA1 SER 11 HA -0.04 -0.09 0.50 -0.75 4.49 4.11 2wnjA1 SER 11 HB2 -0.05 -0.02 0.11 -0.04 3.95 3.95 2wnjA1 SER 11 HB3 -0.07 0.10 0.19 -0.04 3.93 4.11 2wnjA1 ASP 12 H -0.15 0.71 -0.04 -0.55 8.40 8.38 2wnjA1 ASP 12 HA -0.02 -0.02 0.33 -0.75 4.63 4.17 2wnjA1 ASP 12 HB2 -0.11 0.08 0.17 -0.04 2.71 2.81 2wnjA1 ASP 12 HB3 0.03 -0.04 -0.00 -0.04 2.70 2.65 2wnjA1 LEU 13 H -0.34 0.56 -0.15 -0.55 8.37 7.90 2wnjA1 LEU 13 HA -0.05 0.08 0.44 -0.75 4.35 4.07 2wnjA1 LEU 13 HB2 -0.80 0.00 0.14 -0.04 1.64 0.95 2wnjA1 LEU 13 HB3 -0.20 -0.03 -0.00 -0.04 1.64 1.36 2wnjA1 LEU 13 HG -0.39 0.05 -0.01 -0.04 1.64 1.24 2wnjA1 LEU 13 HD13 -0.27 -0.05 -0.15 -0.04 0.93 0.41 2wnjA1 LEU 13 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 2wnjA1 PHE 14 H -0.17 0.50 -0.11 -0.55 8.34 8.01 2wnjA1 PHE 14 HA 0.04 0.16 0.51 -0.75 4.62 4.57 2wnjA1 PHE 14 HB2 -0.02 -0.03 0.23 -0.04 3.15 3.29 2wnjA1 PHE 14 HB3 0.02 -0.04 0.02 -0.04 3.06 3.02 2wnjA1 PHE 14 HD2 0.02 0.02 -0.12 -0.04 7.28 7.16 2wnjA1 PHE 14 HE2 0.11 -0.07 -0.07 -0.04 7.38 7.30 2wnjA1 PHE 14 HZ 0.29 -0.09 -0.13 -0.04 7.32 7.35 2wnjA1 ASN 15 H 0.13 0.17 0.22 -0.55 8.53 8.50 2wnjA1 ASN 15 HA 0.09 -0.02 0.20 -0.75 4.76 4.27 2wnjA1 ASN 15 HB2 0.03 0.12 0.11 -0.04 2.88 3.10 2wnjA1 ASN 15 HB3 0.04 -0.06 0.16 -0.04 2.79 2.89 2wnjA1 ASN 15 HD21 0.03 -0.05 0.03 -0.04 7.03 7.00 2wnjA1 ASN 15 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2wnjA1 ARG 16 H 0.08 0.13 -1.32 -0.55 8.46 6.80 2wnjA1 ARG 16 HA 0.04 0.10 0.91 -0.75 4.34 4.64 2wnjA1 ARG 16 HB2 0.03 0.33 0.11 -0.04 1.90 2.32 2wnjA1 ARG 16 HB3 0.03 -0.12 -0.06 -0.04 1.80 1.61 2wnjA1 ARG 16 HG2 0.02 -0.00 -0.36 -0.04 1.67 1.29 2wnjA1 ARG 16 HG3 0.01 0.31 -0.29 -0.04 1.67 1.67 2wnjA1 ARG 16 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2wnjA1 ARG 16 HD3 0.01 -0.07 -0.11 -0.04 3.22 3.02 2wnjA1 SER 17 H 0.06 0.32 0.03 -0.55 8.46 8.32 2wnjA1 SER 17 HA 0.05 -0.06 0.19 -0.75 4.49 3.92 2wnjA1 SER 17 HB2 0.07 -0.03 0.11 -0.04 3.95 4.05 2wnjA1 SER 17 HB3 0.06 -0.11 0.14 -0.04 3.93 3.98 2wnjA1 PRO 18 HA 0.05 0.02 0.32 -0.51 4.44 4.33 2wnjA1 PRO 18 HB2 0.05 0.02 -0.01 -0.04 2.28 2.31 2wnjA1 PRO 18 HB3 0.04 -0.03 0.14 -0.04 2.02 2.13 2wnjA1 PRO 18 HG2 0.04 -0.02 0.08 -0.04 2.03 2.10 2wnjA1 PRO 18 HG3 0.04 0.02 0.12 -0.04 2.03 2.16 2wnjA1 PRO 18 HD2 0.05 0.06 0.18 -0.04 3.68 3.93 2wnjA1 PRO 18 HD3 0.05 0.10 0.22 -0.04 3.65 3.97 2wnjA1 MET 19 H 0.06 0.02 0.17 -0.55 8.47 8.16 2wnjA1 MET 19 HA 0.12 0.25 0.43 -0.75 4.52 4.57 2wnjA1 MET 19 HB2 0.06 -0.04 0.09 -0.04 2.15 2.23 2wnjA1 MET 19 HB3 0.06 -0.05 -0.12 -0.04 2.03 1.88 2wnjA1 MET 19 HG2 0.12 -0.01 0.02 -0.04 2.63 2.72 2wnjA1 MET 19 HG3 0.10 0.16 0.01 -0.04 2.56 2.78 2wnjA1 MET 19 HE3 0.06 0.00 -0.04 -0.04 2.10 2.08 2wnjA1 TYR 20 H 0.22 0.19 0.17 -0.55 8.29 8.33 2wnjA1 TYR 20 HA -0.02 0.18 0.76 -0.75 4.56 4.73 2wnjA1 TYR 20 HB2 0.03 0.03 0.11 -0.04 3.06 3.19 2wnjA1 TYR 20 HB3 0.05 -0.01 0.21 -0.04 2.98 3.19 2wnjA1 TYR 20 HD2 -0.09 0.03 -0.00 -0.04 7.15 7.04 2wnjA1 TYR 20 HE2 -0.97 0.03 -0.10 -0.04 6.85 5.78 2wnjA1 PRO 21 HA -0.10 0.11 0.53 -0.51 4.44 4.47 2wnjA1 PRO 21 HB2 -0.11 -0.01 0.14 -0.04 2.28 2.26 2wnjA1 PRO 21 HB3 -0.07 -0.00 0.03 -0.04 2.02 1.94 2wnjA1 PRO 21 HG2 -0.25 0.15 -0.06 -0.04 2.03 1.83 2wnjA1 PRO 21 HG3 -0.10 -0.01 0.04 -0.04 2.03 1.92 2wnjA1 PRO 21 HD2 -0.39 0.08 0.17 -0.04 3.68 3.49 2wnjA1 PRO 21 HD3 -0.08 0.37 0.26 -0.04 3.65 4.15 2wnjA1 GLY 22 H -1.67 0.01 -0.52 -0.55 8.43 5.71 2wnjA1 GLY 22 HA2 -1.75 -0.05 0.26 -0.51 4.01 1.97 2wnjA1 GLY 22 HA3 -0.43 0.16 0.70 -0.51 4.01 3.93 2wnjA1 PRO 23 HA -0.26 0.21 0.52 -0.51 4.44 4.40 2wnjA1 PRO 23 HB2 -0.28 0.13 0.05 -0.04 2.28 2.14 2wnjA1 PRO 23 HB3 -0.31 0.01 0.12 -0.04 2.02 1.79 2wnjA1 PRO 23 HG2 -1.15 -0.05 -0.05 -0.04 2.03 0.74 2wnjA1 PRO 23 HG3 -0.55 -0.03 -0.01 -0.04 2.03 1.40 2wnjA1 PRO 23 HD2 -0.65 0.08 0.17 -0.04 3.68 3.24 2wnjA1 PRO 23 HD3 -1.49 0.06 0.10 -0.04 3.65 2.28 2wnjA1 THR 24 H -0.10 0.54 0.14 -0.55 8.28 8.31 2wnjA1 THR 24 HA 0.01 0.16 0.69 -0.75 4.39 4.49 2wnjA1 THR 24 HB -0.01 -0.10 0.12 -0.04 4.32 4.29 2wnjA1 THR 24 HG23 -0.07 0.08 -0.25 -0.04 1.22 0.94 2wnjA1 LYS 25 H 0.02 0.15 0.10 -0.55 8.42 8.14 2wnjA1 LYS 25 HA 0.03 0.36 0.40 -0.75 4.32 4.36 2wnjA1 LYS 25 HB2 -0.06 0.04 0.06 -0.04 1.87 1.87 2wnjA1 LYS 25 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2wnjA1 LYS 25 HG2 -0.01 -0.11 0.10 -0.04 1.46 1.40 2wnjA1 LYS 25 HG3 -0.03 0.08 -0.16 -0.04 1.46 1.31 2wnjA1 LYS 25 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.60 2wnjA1 LYS 25 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2wnjA1 LYS 25 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2wnjA1 LYS 25 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2wnjA1 ASP 26 H -0.02 0.00 -0.24 -0.55 8.40 7.60 2wnjA1 ASP 26 HA -0.02 0.16 0.66 -0.75 4.63 4.68 2wnjA1 ASP 26 HB2 -0.02 -0.01 -0.00 -0.04 2.71 2.64 2wnjA1 ASP 26 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 2wnjA1 ASP 27 H -0.02 0.28 -0.59 -0.55 8.40 7.52 2wnjA1 ASP 27 HA -0.01 0.14 0.69 -0.75 4.63 4.70 2wnjA1 ASP 27 HB2 -0.01 0.02 -0.21 -0.04 2.71 2.48 2wnjA1 ASP 27 HB3 -0.03 -0.09 0.12 -0.04 2.70 2.66 2wnjA1 PRO 28 HA -0.05 0.12 0.67 -0.51 4.44 4.67 2wnjA1 PRO 28 HB2 0.01 -0.07 -0.15 -0.04 2.28 2.03 2wnjA1 PRO 28 HB3 0.02 0.28 0.05 -0.04 2.02 2.33 2wnjA1 PRO 28 HG2 0.01 -0.08 -0.03 -0.04 2.03 1.89 2wnjA1 PRO 28 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2wnjA1 PRO 28 HD2 -0.00 0.03 0.04 -0.04 3.68 3.70 2wnjA1 PRO 28 HD3 -0.01 0.18 -0.23 -0.04 3.65 3.56 2wnjA1 LEU 29 H -0.06 0.71 0.35 -0.55 8.37 8.83 2wnjA1 LEU 29 HA -0.00 0.14 0.92 -0.75 4.35 4.66 2wnjA1 LEU 29 HB2 -0.14 0.05 -0.05 -0.04 1.64 1.46 2wnjA1 LEU 29 HB3 -0.10 -0.04 0.12 -0.04 1.64 1.58 2wnjA1 LEU 29 HG 0.08 0.02 -0.18 -0.04 1.64 1.52 2wnjA1 LEU 29 HD13 0.06 -0.04 0.08 -0.04 0.93 0.99 2wnjA1 LEU 29 HD23 -0.24 -0.03 -0.09 -0.04 0.89 0.49 2wnjA1 THR 30 H 0.05 0.19 0.17 -0.55 8.28 8.15 2wnjA1 THR 30 HA 0.05 0.28 0.97 -0.75 4.39 4.93 2wnjA1 THR 30 HB 0.05 -0.03 0.09 -0.04 4.32 4.38 2wnjA1 THR 30 HG23 0.05 -0.02 -0.37 -0.04 1.22 0.84 2wnjA1 VAL 31 H 0.08 0.73 0.30 -0.55 8.24 8.81 2wnjA1 VAL 31 HA 0.25 0.31 1.11 -0.75 4.13 5.04 2wnjA1 VAL 31 HB 0.10 -0.02 0.12 -0.04 2.12 2.28 2wnjA1 VAL 31 HG13 0.20 -0.02 -0.14 -0.04 0.97 0.97 2wnjA1 VAL 31 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.87 2wnjA1 THR 32 H 0.16 0.64 0.34 -0.55 8.28 8.87 2wnjA1 THR 32 HA 0.05 0.22 0.87 -0.75 4.39 4.78 2wnjA1 THR 32 HB 0.05 -0.08 0.12 -0.04 4.32 4.36 2wnjA1 THR 32 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2wnjA1 LEU 33 H 0.02 0.73 0.46 -0.55 8.37 9.03 2wnjA1 LEU 33 HA -0.08 0.00 1.09 -0.75 4.35 4.61 2wnjA1 LEU 33 HB2 0.00 0.00 -0.16 -0.04 1.64 1.44 2wnjA1 LEU 33 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 2wnjA1 LEU 33 HG -0.42 -0.02 -0.18 -0.04 1.64 0.98 2wnjA1 LEU 33 HD13 -0.24 0.06 -0.09 -0.04 0.93 0.62 2wnjA1 LEU 33 HD23 0.11 -0.02 -0.14 -0.04 0.89 0.80 2wnjA1 GLY 34 H -0.30 0.57 0.37 -0.55 8.43 8.52 2wnjA1 GLY 34 HA2 -0.05 0.15 0.62 -0.51 4.01 4.22 2wnjA1 GLY 34 HA3 -0.09 0.03 0.37 -0.51 4.01 3.81 2wnjA1 PHE 35 H 0.07 0.23 0.19 -0.55 8.34 8.27 2wnjA1 PHE 35 HA -0.14 0.32 1.08 -0.75 4.62 5.12 2wnjA1 PHE 35 HB2 -0.19 -0.03 -0.02 -0.04 3.15 2.87 2wnjA1 PHE 35 HB3 -0.26 0.03 -0.13 -0.04 3.06 2.66 2wnjA1 PHE 35 HD2 -0.46 -0.01 -0.22 -0.04 7.28 6.56 2wnjA1 PHE 35 HE2 -0.82 0.00 -0.20 -0.04 7.38 6.33 2wnjA1 PHE 35 HZ -1.49 -0.01 -0.16 -0.04 7.32 5.62 2wnjA1 THR 36 H -0.14 0.70 0.27 -0.55 8.28 8.56 2wnjA1 THR 36 HA -0.12 0.24 0.94 -0.75 4.39 4.70 2wnjA1 THR 36 HB -1.46 -0.06 0.19 -0.04 4.32 2.95 2wnjA1 THR 36 HG23 -0.30 0.01 -0.16 -0.04 1.22 0.73 2wnjA1 LEU 37 H 0.00 0.48 0.09 -0.55 8.37 8.40 2wnjA1 LEU 37 HA 0.12 0.05 0.75 -0.75 4.35 4.52 2wnjA1 LEU 37 HB2 0.03 -0.03 -0.07 -0.04 1.64 1.52 2wnjA1 LEU 37 HB3 0.10 0.05 0.02 -0.04 1.64 1.77 2wnjA1 LEU 37 HG 0.36 -0.02 -0.37 -0.04 1.64 1.56 2wnjA1 LEU 37 HD13 0.12 0.02 -0.11 -0.04 0.93 0.93 2wnjA1 LEU 37 HD23 0.01 0.00 -0.17 -0.04 0.89 0.69 2wnjA1 GLN 38 H 0.09 0.58 0.50 -0.55 8.47 9.09 2wnjA1 GLN 38 HA 0.01 0.24 0.64 -0.75 4.36 4.50 2wnjA1 GLN 38 HB2 -0.01 0.05 -0.04 -0.04 2.15 2.11 2wnjA1 GLN 38 HB3 -0.04 -0.00 0.01 -0.04 2.02 1.94 2wnjA1 GLN 38 HG2 0.00 0.09 -0.18 -0.04 2.40 2.27 2wnjA1 GLN 38 HG3 -0.06 -0.05 -0.17 -0.04 2.39 2.07 2wnjA1 GLN 38 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.90 2wnjA1 GLN 38 HE22 0.01 0.06 -0.03 -0.04 7.69 7.69 2wnjA1 ASP 39 H 0.06 0.36 0.31 -0.55 8.40 8.58 2wnjA1 ASP 39 HA -0.42 0.10 0.62 -0.75 4.63 4.18 2wnjA1 ASP 39 HB2 -0.11 0.11 -0.39 -0.04 2.71 2.27 2wnjA1 ASP 39 HB3 -0.03 -0.09 -0.06 -0.04 2.70 2.49 2wnjA1 ILE 40 H 0.29 0.25 0.10 -0.55 8.25 8.33 2wnjA1 ILE 40 HA 0.06 0.19 0.88 -0.75 4.18 4.55 2wnjA1 ILE 40 HB 0.23 -0.01 0.08 -0.04 1.89 2.15 2wnjA1 ILE 40 HG12 -0.15 0.02 -0.09 -0.04 1.49 1.23 2wnjA1 ILE 40 HG13 0.15 -0.07 -0.14 -0.04 1.21 1.12 2wnjA1 ILE 40 HG23 -0.40 -0.00 -0.22 -0.04 0.93 0.26 2wnjA1 ILE 40 HD13 -0.60 0.01 -0.20 -0.04 0.88 0.06 2wnjA1 VAL 41 H 0.07 0.62 0.19 -0.55 8.24 8.58 2wnjA1 VAL 41 HA 0.12 0.07 0.43 -0.75 4.13 4.00 2wnjA1 VAL 41 HB 0.05 -0.01 0.04 -0.04 2.12 2.17 2wnjA1 VAL 41 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 2wnjA1 VAL 41 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 2wnjA1 LYS 42 H 0.07 0.28 0.14 -0.55 8.42 8.36 2wnjA1 LYS 42 HA 0.21 0.19 0.81 -0.75 4.32 4.77 2wnjA1 LYS 42 HB2 0.07 0.04 -0.28 -0.04 1.87 1.66 2wnjA1 LYS 42 HB3 0.04 -0.10 0.02 -0.04 1.79 1.71 2wnjA1 LYS 42 HG2 0.05 -0.04 -0.24 -0.04 1.46 1.19 2wnjA1 LYS 42 HG3 0.08 0.07 -0.01 -0.04 1.46 1.56 2wnjA1 LYS 42 HD2 0.04 0.04 -0.08 -0.04 1.69 1.64 2wnjA1 LYS 42 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.52 2wnjA1 LYS 42 HE2 0.03 -0.05 -0.09 -0.04 2.99 2.84 2wnjA1 LYS 42 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 2wnjA1 ALA 43 H 0.16 0.29 0.12 -0.55 8.40 8.43 2wnjA1 ALA 43 HA -0.05 0.20 0.81 -0.75 4.34 4.54 2wnjA1 ALA 43 HB3 -0.08 0.02 -0.00 -0.04 1.41 1.30 2wnjA1 ASP 44 H -0.02 0.80 0.24 -0.55 8.40 8.87 2wnjA1 ASP 44 HA 0.03 0.16 0.79 -0.75 4.63 4.85 2wnjA1 ASP 44 HB2 0.01 0.05 -0.01 -0.04 2.71 2.71 2wnjA1 ASP 44 HB3 -0.02 -0.00 0.25 -0.04 2.70 2.88 2wnjA1 SER 45 H 0.02 0.29 0.20 -0.55 8.46 8.42 2wnjA1 SER 45 HA -0.01 0.11 0.55 -0.75 4.49 4.39 2wnjA1 SER 45 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 2wnjA1 SER 45 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 2wnjA1 SER 46 H 0.00 0.02 -0.22 -0.55 8.46 7.72 2wnjA1 SER 46 HA -0.00 0.23 0.78 -0.75 4.49 4.74 2wnjA1 SER 46 HB2 0.00 0.07 0.09 -0.04 3.95 4.07 2wnjA1 SER 46 HB3 0.00 -0.02 0.06 -0.04 3.93 3.94 2wnjA1 THR 47 H -0.01 0.03 -0.16 -0.55 8.28 7.59 2wnjA1 THR 47 HA -0.01 0.26 0.84 -0.75 4.39 4.73 2wnjA1 THR 47 HB -0.02 0.05 0.02 -0.04 4.32 4.34 2wnjA1 THR 47 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 2wnjA1 ASN 48 H -0.02 0.08 0.07 -0.55 8.53 8.11 2wnjA1 ASN 48 HA -0.05 0.08 0.45 -0.75 4.76 4.49 2wnjA1 ASN 48 HB2 -0.03 0.14 -0.16 -0.04 2.88 2.78 2wnjA1 ASN 48 HB3 -0.05 -0.11 -0.07 -0.04 2.79 2.52 2wnjA1 ASN 48 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.96 2wnjA1 ASN 48 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.65 2wnjA1 GLU 49 H -0.06 0.19 0.14 -0.55 8.60 8.33 2wnjA1 GLU 49 HA -0.17 0.35 0.92 -0.75 4.29 4.63 2wnjA1 GLU 49 HB2 -0.04 -0.13 -0.00 -0.04 2.09 1.88 2wnjA1 GLU 49 HB3 -0.06 -0.04 -0.08 -0.04 1.99 1.76 2wnjA1 GLU 49 HG2 -0.05 0.03 -0.16 -0.04 2.34 2.12 2wnjA1 GLU 49 HG3 -0.05 0.14 -0.43 -0.04 2.34 1.97 2wnjA1 VAL 50 H -0.42 0.59 0.29 -0.55 8.24 8.15 2wnjA1 VAL 50 HA -0.11 0.18 0.92 -0.75 4.13 4.38 2wnjA1 VAL 50 HB -0.54 -0.00 -0.02 -0.04 2.12 1.52 2wnjA1 VAL 50 HG13 -0.21 0.02 -0.14 -0.04 0.97 0.61 2wnjA1 VAL 50 HG23 -0.09 -0.00 -0.22 -0.04 0.95 0.60 2wnjA1 ASP 51 H -0.01 0.64 0.31 -0.55 8.40 8.80 2wnjA1 ASP 51 HA 0.12 0.36 1.13 -0.75 4.63 5.48 2wnjA1 ASP 51 HB2 0.04 -0.14 0.19 -0.04 2.71 2.76 2wnjA1 ASP 51 HB3 0.05 0.04 -0.04 -0.04 2.70 2.71 2wnjA1 LEU 52 H 0.18 0.66 0.39 -0.55 8.37 9.06 2wnjA1 LEU 52 HA 0.10 0.23 1.16 -0.75 4.35 5.09 2wnjA1 LEU 52 HB2 0.30 -0.05 0.03 -0.04 1.64 1.87 2wnjA1 LEU 52 HB3 0.24 0.01 -0.06 -0.04 1.64 1.79 2wnjA1 LEU 52 HG 0.34 0.03 -0.18 -0.04 1.64 1.79 2wnjA1 LEU 52 HD13 -0.21 -0.01 -0.16 -0.04 0.93 0.51 2wnjA1 LEU 52 HD23 0.05 0.01 -0.20 -0.04 0.89 0.71 2wnjA1 VAL 53 H 0.08 0.71 0.45 -0.55 8.24 8.93 2wnjA1 VAL 53 HA -0.12 0.38 1.19 -0.75 4.13 4.82 2wnjA1 VAL 53 HB -0.02 -0.07 0.16 -0.04 2.12 2.15 2wnjA1 VAL 53 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 2wnjA1 VAL 53 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.77 2wnjA1 TYR 54 H -0.42 0.69 0.44 -0.55 8.29 8.44 2wnjA1 TYR 54 HA -0.04 0.09 0.97 -0.75 4.56 4.82 2wnjA1 TYR 54 HB2 0.01 0.10 0.01 -0.04 3.06 3.15 2wnjA1 TYR 54 HB3 0.01 -0.07 -0.15 -0.04 2.98 2.73 2wnjA1 TYR 54 HD2 0.05 -0.05 -0.48 -0.04 7.15 6.63 2wnjA1 TYR 54 HE2 0.08 0.00 -0.17 -0.04 6.85 6.72 2wnjA1 TYR 55 H -0.22 0.53 0.36 -0.55 8.29 8.41 2wnjA1 TYR 55 HA 0.02 0.32 0.68 -0.75 4.56 4.83 2wnjA1 TYR 55 HB2 -0.08 0.04 -0.29 -0.04 3.06 2.69 2wnjA1 TYR 55 HB3 -0.06 -0.01 0.03 -0.04 2.98 2.90 2wnjA1 TYR 55 HD2 -0.04 -0.02 -0.27 -0.04 7.15 6.78 2wnjA1 TYR 55 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 2wnjA1 GLU 56 H 0.08 0.66 0.07 -0.55 8.60 8.87 2wnjA1 GLU 56 HA -0.45 0.20 0.80 -0.75 4.29 4.08 2wnjA1 GLU 56 HB2 0.10 -0.04 -0.07 -0.04 2.09 2.04 2wnjA1 GLU 56 HB3 -0.10 0.07 0.16 -0.04 1.99 2.07 2wnjA1 GLU 56 HG2 -0.42 0.03 -0.20 -0.04 2.34 1.70 2wnjA1 GLU 56 HG3 -1.13 -0.02 -0.09 -0.04 2.34 1.05 2wnjA1 GLN 57 H -0.21 0.44 0.26 -0.55 8.47 8.41 2wnjA1 GLN 57 HA -0.06 0.00 0.76 -0.75 4.36 4.30 2wnjA1 GLN 57 HB2 -0.07 -0.11 0.11 -0.04 2.15 2.03 2wnjA1 GLN 57 HB3 -0.02 0.00 -0.05 -0.04 2.02 1.91 2wnjA1 GLN 57 HG2 0.05 0.02 -0.09 -0.04 2.40 2.34 2wnjA1 GLN 57 HG3 0.13 -0.00 -0.16 -0.04 2.39 2.32 2wnjA1 GLN 57 HE21 -0.03 -0.01 -0.19 -0.04 6.97 6.70 2wnjA1 GLN 57 HE22 -0.02 0.01 -0.10 -0.04 7.69 7.54 2wnjA1 GLN 58 H 0.02 0.67 0.47 -0.55 8.47 9.08 2wnjA1 GLN 58 HA 0.10 0.31 1.04 -0.75 4.36 5.05 2wnjA1 GLN 58 HB2 0.40 0.03 0.24 -0.04 2.15 2.78 2wnjA1 GLN 58 HB3 0.48 -0.02 0.02 -0.04 2.02 2.46 2wnjA1 GLN 58 HG2 0.03 -0.03 -0.13 -0.04 2.40 2.23 2wnjA1 GLN 58 HG3 -0.02 0.10 -0.20 -0.04 2.39 2.23 2wnjA1 GLN 58 HE21 0.08 0.06 -0.02 -0.04 6.97 7.05 2wnjA1 GLN 58 HE22 0.00 -0.05 -0.09 -0.04 7.69 7.51 2wnjA1 ARG 59 H 0.24 0.49 0.36 -0.55 8.46 8.99 2wnjA1 ARG 59 HA -0.08 0.00 1.08 -0.75 4.34 4.58 2wnjA1 ARG 59 HB2 -0.01 0.00 -0.10 -0.04 1.90 1.75 2wnjA1 ARG 59 HB3 0.05 -0.07 0.11 -0.04 1.80 1.85 2wnjA1 ARG 59 HG2 -0.01 0.00 -0.13 -0.04 1.67 1.49 2wnjA1 ARG 59 HG3 -0.11 0.00 0.11 -0.04 1.67 1.63 2wnjA1 ARG 59 HD2 -0.04 -0.00 -0.07 -0.04 3.22 3.07 2wnjA1 ARG 59 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.04 2wnjA1 TRP 60 H -0.38 0.55 0.45 -0.55 7.97 8.04 2wnjA1 TRP 60 HA 0.03 0.25 0.67 -0.75 4.62 4.82 2wnjA1 TRP 60 HB2 0.08 0.05 0.16 -0.04 3.23 3.48 2wnjA1 TRP 60 HB3 0.12 0.01 -0.03 -0.04 3.23 3.29 2wnjA1 TRP 60 HD1 0.05 0.04 -0.25 -0.04 7.22 7.01 2wnjA1 TRP 60 HE1 0.27 0.08 -0.11 -0.04 10.20 10.40 2wnjA1 TRP 60 HE3 0.11 -0.14 -0.40 -0.04 7.59 7.11 2wnjA1 TRP 60 HZ2 0.06 0.33 0.04 -0.04 7.44 7.82 2wnjA1 TRP 60 HZ3 0.15 -0.03 -0.15 -0.04 7.13 7.06 2wnjA1 TRP 60 HH2 -0.04 -0.00 -0.06 -0.04 7.19 7.05 2wnjA1 LYS 61 H 0.26 0.33 0.21 -0.55 8.42 8.66 2wnjA1 LYS 61 HA -0.10 0.21 0.81 -0.75 4.32 4.49 2wnjA1 LYS 61 HB2 -0.05 -0.06 -0.25 -0.04 1.87 1.47 2wnjA1 LYS 61 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 2wnjA1 LYS 61 HG2 -0.05 0.01 -0.34 -0.04 1.46 1.04 2wnjA1 LYS 61 HG3 -0.10 -0.02 -0.37 -0.04 1.46 0.93 2wnjA1 LYS 61 HD2 -0.08 -0.09 -0.12 -0.04 1.69 1.36 2wnjA1 LYS 61 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.49 2wnjA1 LYS 61 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 2wnjA1 LYS 61 HE3 -0.11 0.50 0.03 -0.04 2.99 3.38 2wnjA1 LEU 62 H -0.05 0.73 0.23 -0.55 8.37 8.74 2wnjA1 LEU 62 HA -0.09 0.19 0.97 -0.75 4.35 4.66 2wnjA1 LEU 62 HB2 -0.04 0.04 0.13 -0.04 1.64 1.72 2wnjA1 LEU 62 HB3 -0.25 -0.08 0.06 -0.04 1.64 1.33 2wnjA1 LEU 62 HG 0.22 -0.06 -0.23 -0.04 1.64 1.54 2wnjA1 LEU 62 HD13 -0.20 0.02 -0.04 -0.04 0.93 0.66 2wnjA1 LEU 62 HD23 -0.56 0.06 -0.07 -0.04 0.89 0.27 2wnjA1 ASN 63 H -0.05 0.22 0.15 -0.55 8.53 8.30 2wnjA1 ASN 63 HA -0.02 0.13 0.52 -0.75 4.76 4.63 2wnjA1 ASN 63 HB2 -0.01 -0.00 0.13 -0.04 2.88 2.97 2wnjA1 ASN 63 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 2wnjA1 ASN 63 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2wnjA1 ASN 63 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 2wnjA1 SER 64 H -0.04 0.02 -0.20 -0.55 8.46 7.70 2wnjA1 SER 64 HA 0.06 0.13 0.36 -0.75 4.49 4.28 2wnjA1 SER 64 HB2 0.10 0.18 0.07 -0.04 3.95 4.26 2wnjA1 SER 64 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 2wnjA1 LEU 65 H 0.04 0.19 -0.50 -0.55 8.37 7.56 2wnjA1 LEU 65 HA 0.19 0.22 0.72 -0.75 4.35 4.73 2wnjA1 LEU 65 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 2wnjA1 LEU 65 HB3 0.18 -0.06 0.09 -0.04 1.64 1.80 2wnjA1 LEU 65 HG 0.11 -0.09 -0.13 -0.04 1.64 1.49 2wnjA1 LEU 65 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.93 2wnjA1 LEU 65 HD23 0.31 0.05 -0.08 -0.04 0.89 1.12 2wnjA1 MET 66 H 0.09 0.38 -0.25 -0.55 8.47 8.14 2wnjA1 MET 66 HA -0.05 0.10 0.53 -0.75 4.52 4.36 2wnjA1 MET 66 HB2 0.04 0.10 0.11 -0.04 2.15 2.35 2wnjA1 MET 66 HB3 -0.01 -0.04 0.00 -0.04 2.03 1.94 2wnjA1 MET 66 HG2 -0.12 -0.05 -0.36 -0.04 2.63 2.06 2wnjA1 MET 66 HG3 -0.04 0.01 -0.11 -0.04 2.56 2.37 2wnjA1 MET 66 HE3 -0.05 -0.02 0.00 -0.04 2.10 1.99 2wnjA1 TRP 67 H -0.25 0.52 0.35 -0.55 7.97 8.04 2wnjA1 TRP 67 HA 0.08 0.10 0.38 -0.75 4.62 4.42 2wnjA1 TRP 67 HB2 0.08 -0.06 0.04 -0.04 3.23 3.24 2wnjA1 TRP 67 HB3 -0.06 0.17 -0.19 -0.04 3.23 3.11 2wnjA1 TRP 67 HD1 0.16 -0.01 -0.69 -0.04 7.22 6.63 2wnjA1 TRP 67 HE1 0.04 0.47 -0.09 -0.04 10.20 10.58 2wnjA1 TRP 67 HE3 0.02 0.18 -0.38 -0.04 7.59 7.36 2wnjA1 TRP 67 HZ2 0.14 -0.14 -0.70 -0.04 7.44 6.71 2wnjA1 TRP 67 HZ3 0.03 0.08 -0.28 -0.04 7.13 6.92 2wnjA1 TRP 67 HH2 -0.02 0.05 -0.49 -0.04 7.19 6.69 2wnjA1 ASP 68 H 0.40 0.19 0.09 -0.55 8.40 8.53 2wnjA1 ASP 68 HA 0.03 0.22 0.84 -0.75 4.63 4.97 2wnjA1 ASP 68 HB2 0.10 0.09 0.07 -0.04 2.71 2.93 2wnjA1 ASP 68 HB3 0.16 -0.02 0.17 -0.04 2.70 2.97 2wnjA1 PRO 69 HA 0.45 0.22 0.34 -0.51 4.44 4.94 2wnjA1 PRO 69 HB2 -0.07 -0.03 -0.02 -0.04 2.28 2.12 2wnjA1 PRO 69 HB3 0.02 0.09 -0.26 -0.04 2.02 1.83 2wnjA1 PRO 69 HG2 -0.73 0.01 0.06 -0.04 2.03 1.33 2wnjA1 PRO 69 HG3 -0.47 0.14 0.10 -0.04 2.03 1.75 2wnjA1 PRO 69 HD2 -0.16 0.04 0.22 -0.04 3.68 3.74 2wnjA1 PRO 69 HD3 -0.28 0.42 0.31 -0.04 3.65 4.06 2wnjA1 ASN 70 H 0.04 0.16 -0.27 -0.55 8.53 7.92 2wnjA1 ASN 70 HA 0.02 0.03 0.34 -0.75 4.76 4.40 2wnjA1 ASN 70 HB2 0.01 0.02 -0.04 -0.04 2.88 2.84 2wnjA1 ASN 70 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 2wnjA1 ASN 70 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 2wnjA1 ASN 70 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 2wnjA1 GLU 71 H 0.11 0.45 -0.39 -0.55 8.60 8.22 2wnjA1 GLU 71 HA -0.13 0.14 0.76 -0.75 4.29 4.32 2wnjA1 GLU 71 HB2 -0.08 0.12 0.07 -0.04 2.09 2.16 2wnjA1 GLU 71 HB3 -0.33 0.01 0.14 -0.04 1.99 1.77 2wnjA1 GLU 71 HG2 0.01 -0.14 -0.08 -0.04 2.34 2.08 2wnjA1 GLU 71 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 2wnjA1 TYR 72 H 0.17 0.40 -0.26 -0.55 8.29 8.05 2wnjA1 TYR 72 HA -0.03 0.20 0.79 -0.75 4.56 4.76 2wnjA1 TYR 72 HB2 0.04 0.01 0.09 -0.04 3.06 3.17 2wnjA1 TYR 72 HB3 -0.11 -0.00 0.15 -0.04 2.98 2.98 2wnjA1 TYR 72 HD2 0.03 0.08 -0.05 -0.04 7.15 7.17 2wnjA1 TYR 72 HE2 -0.01 -0.04 -0.13 -0.04 6.85 6.63 2wnjA1 GLY 73 H 0.01 0.22 -0.15 -0.55 8.43 7.97 2wnjA1 GLY 73 HA2 0.01 0.04 0.28 -0.51 4.01 3.82 2wnjA1 GLY 73 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 2wnjA1 ASN 74 H 0.09 0.48 -0.21 -0.55 8.53 8.34 2wnjA1 ASN 74 HA 0.07 -0.08 0.03 -0.75 4.76 4.02 2wnjA1 ASN 74 HB2 0.03 0.16 -0.17 -0.04 2.88 2.86 2wnjA1 ASN 74 HB3 0.02 -0.04 0.14 -0.04 2.79 2.87 2wnjA1 ASN 74 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.93 2wnjA1 ASN 74 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 2wnjA1 ILE 75 H 0.17 0.40 -0.33 -0.55 8.25 7.93 2wnjA1 ILE 75 HA 0.14 0.02 0.64 -0.75 4.18 4.23 2wnjA1 ILE 75 HB 0.13 0.01 0.09 -0.04 1.89 2.08 2wnjA1 ILE 75 HG12 0.06 -0.06 0.04 -0.04 1.49 1.49 2wnjA1 ILE 75 HG13 0.08 0.15 0.02 -0.04 1.21 1.41 2wnjA1 ILE 75 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.89 2wnjA1 ILE 75 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 2wnjA1 THR 76 H 0.19 0.11 0.25 -0.55 8.28 8.28 2wnjA1 THR 76 HA 0.14 0.18 0.90 -0.75 4.39 4.85 2wnjA1 THR 76 HB 0.14 -0.08 0.11 -0.04 4.32 4.44 2wnjA1 THR 76 HG23 -0.11 0.06 -0.08 -0.04 1.22 1.05 2wnjA1 ASP 77 H 0.30 0.20 0.22 -0.55 8.40 8.57 2wnjA1 ASP 77 HA 0.48 0.22 0.62 -0.75 4.63 5.20 2wnjA1 ASP 77 HB2 0.05 0.06 0.07 -0.04 2.71 2.85 2wnjA1 ASP 77 HB3 0.08 -0.03 0.10 -0.04 2.70 2.81 2wnjA1 PHE 78 H -0.12 0.71 0.38 -0.55 8.34 8.76 2wnjA1 PHE 78 HA 0.03 0.05 0.49 -0.75 4.62 4.44 2wnjA1 PHE 78 HB2 -0.05 0.04 0.14 -0.04 3.15 3.24 2wnjA1 PHE 78 HB3 -0.08 0.06 -0.03 -0.04 3.06 2.97 2wnjA1 PHE 78 HD2 -0.18 0.07 -0.38 -0.04 7.28 6.74 2wnjA1 PHE 78 HE2 -0.38 0.03 -0.20 -0.04 7.38 6.79 2wnjA1 PHE 78 HZ -0.23 0.07 -0.13 -0.04 7.32 6.99 2wnjA1 ARG 79 H 0.18 0.14 0.18 -0.55 8.46 8.41 2wnjA1 ARG 79 HA 0.01 0.30 1.03 -0.75 4.34 4.92 2wnjA1 ARG 79 HB2 0.08 -0.04 0.14 -0.04 1.90 2.04 2wnjA1 ARG 79 HB3 0.06 0.00 -0.03 -0.04 1.80 1.79 2wnjA1 ARG 79 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.62 2wnjA1 ARG 79 HG3 0.02 0.07 -0.05 -0.04 1.67 1.66 2wnjA1 ARG 79 HD2 0.04 -0.10 -0.25 -0.04 3.22 2.87 2wnjA1 ARG 79 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 2wnjA1 THR 80 H 0.05 0.65 0.34 -0.55 8.28 8.76 2wnjA1 THR 80 HA 0.16 0.11 0.69 -0.75 4.39 4.59 2wnjA1 THR 80 HB 0.54 0.01 -0.39 -0.04 4.32 4.44 2wnjA1 THR 80 HG23 0.18 0.06 -0.27 -0.04 1.22 1.16 2wnjA1 SER 81 H 0.06 0.16 0.16 -0.55 8.46 8.29 2wnjA1 SER 81 HA 0.01 0.13 0.61 -0.75 4.49 4.47 2wnjA1 SER 81 HB2 0.01 0.06 0.16 -0.04 3.95 4.14 2wnjA1 SER 81 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 2wnjA1 ALA 82 H -0.07 0.64 0.28 -0.55 8.40 8.71 2wnjA1 ALA 82 HA -0.21 0.09 0.33 -0.75 4.34 3.80 2wnjA1 ALA 82 HB3 -0.40 -0.01 -0.06 -0.04 1.41 0.90 2wnjA1 ALA 83 H -0.07 0.02 -0.30 -0.55 8.40 7.50 2wnjA1 ALA 83 HA -0.07 0.15 0.47 -0.75 4.34 4.14 2wnjA1 ALA 83 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 2wnjA1 ASP 84 H -0.11 0.40 -0.40 -0.55 8.40 7.74 2wnjA1 ASP 84 HA -0.23 0.09 0.48 -0.75 4.63 4.21 2wnjA1 ASP 84 HB2 -0.22 0.11 -0.04 -0.04 2.71 2.52 2wnjA1 ASP 84 HB3 -0.92 0.01 0.04 -0.04 2.70 1.78 2wnjA1 ILE 85 H -0.08 0.38 -0.40 -0.55 8.25 7.60 2wnjA1 ILE 85 HA 0.04 0.20 0.87 -0.75 4.18 4.54 2wnjA1 ILE 85 HB 0.26 0.00 -0.00 -0.04 1.89 2.11 2wnjA1 ILE 85 HG12 -0.02 -0.05 -0.13 -0.04 1.49 1.24 2wnjA1 ILE 85 HG13 0.07 0.11 -0.36 -0.04 1.21 0.98 2wnjA1 ILE 85 HG23 0.11 -0.02 -0.27 -0.04 0.93 0.72 2wnjA1 ILE 85 HD13 0.10 -0.03 -0.15 -0.04 0.88 0.75 2wnjA1 TRP 86 H 0.43 0.10 0.09 -0.55 7.97 8.05 2wnjA1 TRP 86 HA 0.06 0.09 0.56 -0.75 4.62 4.59 2wnjA1 TRP 86 HB2 0.25 0.11 0.08 -0.04 3.23 3.63 2wnjA1 TRP 86 HB3 0.29 -0.06 0.05 -0.04 3.23 3.47 2wnjA1 TRP 86 HD1 0.04 0.07 -0.06 -0.04 7.22 7.22 2wnjA1 TRP 86 HE1 0.05 0.01 -0.02 -0.04 10.20 10.20 2wnjA1 TRP 86 HE3 -0.18 -0.01 -0.38 -0.04 7.59 6.98 2wnjA1 TRP 86 HZ2 -0.19 -0.04 -0.04 -0.04 7.44 7.13 2wnjA1 TRP 86 HZ3 -1.29 -0.04 -0.18 -0.04 7.13 5.58 2wnjA1 TRP 86 HH2 -0.37 -0.04 -0.09 -0.04 7.19 6.65 2wnjA1 THR 87 H -0.88 0.23 0.17 -0.55 8.28 7.25 2wnjA1 THR 87 HA -0.80 0.16 0.66 -0.75 4.39 3.66 2wnjA1 THR 87 HB -0.28 -0.01 0.04 -0.04 4.32 4.03 2wnjA1 THR 87 HG23 -0.12 0.02 -0.24 -0.04 1.22 0.84 2wnjA1 PRO 88 HA -0.83 0.09 0.50 -0.51 4.44 3.69 2wnjA1 PRO 88 HB2 -0.14 -0.04 -0.11 -0.04 2.28 1.95 2wnjA1 PRO 88 HB3 -0.24 0.07 0.02 -0.04 2.02 1.83 2wnjA1 PRO 88 HG2 -0.24 -0.00 0.04 -0.04 2.03 1.78 2wnjA1 PRO 88 HG3 -0.54 0.04 -0.02 -0.04 2.03 1.47 2wnjA1 PRO 88 HD2 -0.79 0.10 0.15 -0.04 3.68 3.10 2wnjA1 PRO 88 HD3 -2.35 0.16 0.05 -0.04 3.65 1.48 2wnjA1 ASP 89 H 0.03 0.12 0.12 -0.55 8.40 8.11 2wnjA1 ASP 89 HA -0.02 0.22 0.44 -0.75 4.63 4.51 2wnjA1 ASP 89 HB2 0.12 0.04 0.18 -0.04 2.71 3.02 2wnjA1 ASP 89 HB3 0.08 0.11 0.13 -0.04 2.70 2.98 2wnjA1 ILE 90 H 0.03 0.43 -0.36 -0.55 8.25 7.80 2wnjA1 ILE 90 HA 0.19 0.02 -0.03 -0.75 4.18 3.60 2wnjA1 ILE 90 HB 0.10 0.04 -0.00 -0.04 1.89 1.98 2wnjA1 ILE 90 HG12 0.01 0.03 -0.19 -0.04 1.49 1.30 2wnjA1 ILE 90 HG13 0.05 0.01 -0.12 -0.04 1.21 1.11 2wnjA1 ILE 90 HG23 0.19 -0.02 -0.27 -0.04 0.93 0.78 2wnjA1 ILE 90 HD13 0.10 -0.01 -0.23 -0.04 0.88 0.70 2wnjA1 THR 91 H 0.28 0.51 0.30 -0.55 8.28 8.83 2wnjA1 THR 91 HA 0.18 0.08 0.88 -0.75 4.39 4.77 2wnjA1 THR 91 HB 0.50 0.08 0.04 -0.04 4.32 4.89 2wnjA1 THR 91 HG23 -0.09 0.05 -0.05 -0.04 1.22 1.09 2wnjA1 ALA 92 H 0.11 0.12 0.17 -0.55 8.40 8.25 2wnjA1 ALA 92 HA -0.65 0.23 0.70 -0.75 4.34 3.87 2wnjA1 ALA 92 HB3 -0.17 -0.01 0.08 -0.04 1.41 1.27 2wnjA1 TYR 93 H -0.12 0.60 0.36 -0.55 8.29 8.58 2wnjA1 TYR 93 HA 0.18 0.00 0.48 -0.75 4.56 4.46 2wnjA1 TYR 93 HB2 -0.00 0.00 0.15 -0.04 3.06 3.17 2wnjA1 TYR 93 HB3 0.07 0.00 0.09 -0.04 2.98 3.10 2wnjA1 TYR 93 HD2 0.20 -0.03 -0.29 -0.04 7.15 6.98 2wnjA1 TYR 93 HE2 0.29 0.05 -0.26 -0.04 6.85 6.89 2wnjA1 SER 94 H 0.01 -0.00 -0.18 -0.55 8.46 7.74 2wnjA1 SER 94 HA 0.07 0.30 0.79 -0.75 4.49 4.89 2wnjA1 SER 94 HB2 0.08 0.04 0.26 -0.04 3.95 4.29 2wnjA1 SER 94 HB3 0.09 0.06 -0.07 -0.04 3.93 3.96 2wnjA1 SER 95 H 0.02 0.12 -0.10 -0.55 8.46 7.95 2wnjA1 SER 95 HA 0.11 0.15 0.81 -0.75 4.49 4.81 2wnjA1 SER 95 HB2 0.04 0.09 0.25 -0.04 3.95 4.30 2wnjA1 SER 95 HB3 0.02 -0.12 0.15 -0.04 3.93 3.94 2wnjA1 THR 96 H 0.05 0.49 0.27 -0.55 8.28 8.55 2wnjA1 THR 96 HA 0.00 0.26 0.84 -0.75 4.39 4.74 2wnjA1 THR 96 HB -0.01 0.02 0.07 -0.04 4.32 4.35 2wnjA1 THR 96 HG23 -0.00 0.02 -0.20 -0.04 1.22 1.00 2wnjA1 ARG 97 H 0.02 0.20 0.21 -0.55 8.46 8.33 2wnjA1 ARG 97 HA -0.01 0.00 0.61 -0.75 4.34 4.19 2wnjA1 ARG 97 HB2 0.02 -0.15 -0.01 -0.04 1.90 1.72 2wnjA1 ARG 97 HB3 0.00 0.00 0.05 -0.04 1.80 1.81 2wnjA1 ARG 97 HG2 0.01 0.00 -0.51 -0.04 1.67 1.13 2wnjA1 ARG 97 HG3 0.01 0.00 -0.09 -0.04 1.67 1.55 2wnjA1 ARG 97 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.22 2wnjA1 ARG 97 HD3 -0.00 0.14 0.14 -0.04 3.22 3.45 2wnjA1 PRO 98 HA -0.02 0.03 0.58 -0.51 4.44 4.51 2wnjA1 PRO 98 HB2 -0.01 0.08 0.04 -0.04 2.28 2.35 2wnjA1 PRO 98 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 2wnjA1 PRO 98 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 2wnjA1 PRO 98 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 2wnjA1 PRO 98 HD2 -0.01 0.12 0.18 -0.04 3.68 3.94 2wnjA1 PRO 98 HD3 -0.02 0.15 0.16 -0.04 3.65 3.91 2wnjA1 VAL 99 H 0.00 0.06 0.23 -0.55 8.24 7.98 2wnjA1 VAL 99 HA 0.03 0.00 0.62 -0.75 4.13 4.03 2wnjA1 VAL 99 HB 0.07 0.00 0.17 -0.04 2.12 2.31 2wnjA1 VAL 99 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2wnjA1 VAL 99 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 2wnjA1 GLN 100 H -0.01 0.57 0.38 -0.55 8.47 8.87 2wnjA1 GLN 100 HA -0.01 0.17 0.93 -0.75 4.36 4.69 2wnjA1 GLN 100 HB2 -0.02 -0.07 0.21 -0.04 2.15 2.23 2wnjA1 GLN 100 HB3 -0.02 0.06 0.01 -0.04 2.02 2.02 2wnjA1 GLN 100 HG2 -0.01 0.04 0.00 -0.04 2.40 2.39 2wnjA1 GLN 100 HG3 -0.00 0.10 -0.11 -0.04 2.39 2.34 2wnjA1 GLN 100 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 2wnjA1 GLN 100 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 2wnjA1 VAL 101 H -0.01 0.19 0.13 -0.55 8.24 8.00 2wnjA1 VAL 101 HA -0.04 0.18 0.73 -0.75 4.13 4.25 2wnjA1 VAL 101 HB 0.00 0.00 0.17 -0.04 2.12 2.25 2wnjA1 VAL 101 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.94 2wnjA1 VAL 101 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 2wnjA1 LEU 102 H -0.05 0.71 0.33 -0.55 8.37 8.81 2wnjA1 LEU 102 HA -0.03 0.20 0.81 -0.75 4.35 4.57 2wnjA1 LEU 102 HB2 -0.06 -0.05 -0.16 -0.04 1.64 1.33 2wnjA1 LEU 102 HB3 -0.04 0.00 0.06 -0.04 1.64 1.62 2wnjA1 LEU 102 HG -0.07 0.04 -0.23 -0.04 1.64 1.34 2wnjA1 LEU 102 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2wnjA1 LEU 102 HD23 -0.04 0.02 -0.20 -0.04 0.89 0.64 2wnjA1 SER 103 H -0.03 0.16 0.12 -0.55 8.46 8.16 2wnjA1 SER 103 HA -0.03 0.26 0.96 -0.75 4.49 4.93 2wnjA1 SER 103 HB2 -0.06 0.12 0.18 -0.04 3.95 4.14 2wnjA1 SER 103 HB3 -0.07 -0.01 0.00 -0.04 3.93 3.82 2wnjA1 PRO 104 HA 0.03 0.07 0.39 -0.51 4.44 4.42 2wnjA1 PRO 104 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.23 2wnjA1 PRO 104 HB3 0.02 0.04 0.01 -0.04 2.02 2.06 2wnjA1 PRO 104 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 2wnjA1 PRO 104 HG3 -0.00 0.07 0.06 -0.04 2.03 2.13 2wnjA1 PRO 104 HD2 -0.03 0.11 0.23 -0.04 3.68 3.95 2wnjA1 PRO 104 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 2wnjA1 GLN 105 H 0.06 0.14 0.13 -0.55 8.47 8.26 2wnjA1 GLN 105 HA 0.34 0.00 0.43 -0.75 4.36 4.37 2wnjA1 GLN 105 HB2 0.05 0.00 0.28 -0.04 2.15 2.44 2wnjA1 GLN 105 HB3 0.11 0.00 0.13 -0.04 2.02 2.23 2wnjA1 GLN 105 HG2 0.09 0.00 0.06 -0.04 2.40 2.51 2wnjA1 GLN 105 HG3 0.06 0.01 0.08 -0.04 2.39 2.49 2wnjA1 GLN 105 HE21 0.07 0.00 -0.00 -0.04 6.97 6.99 2wnjA1 GLN 105 HE22 0.04 0.00 0.02 -0.04 7.69 7.72 2wnjA1 ILE 106 H 0.24 0.64 0.24 -0.55 8.25 8.82 2wnjA1 ILE 106 HA 0.03 0.09 0.91 -0.75 4.18 4.45 2wnjA1 ILE 106 HB 0.06 0.03 -0.05 -0.04 1.89 1.89 2wnjA1 ILE 106 HG12 0.04 0.02 -0.20 -0.04 1.49 1.30 2wnjA1 ILE 106 HG13 0.05 -0.21 -0.68 -0.04 1.21 0.33 2wnjA1 ILE 106 HG23 0.04 0.02 -0.20 -0.04 0.93 0.75 2wnjA1 ILE 106 HD13 0.03 0.02 -0.12 -0.04 0.88 0.77 2wnjA1 ALA 107 H -0.01 0.73 0.31 -0.55 8.40 8.89 2wnjA1 ALA 107 HA 0.14 0.17 1.05 -0.75 4.34 4.94 2wnjA1 ALA 107 HB3 -0.14 0.00 -0.05 -0.04 1.41 1.18 2wnjA1 VAL 108 H -0.07 0.59 0.41 -0.55 8.24 8.62 2wnjA1 VAL 108 HA -0.11 0.27 1.09 -0.75 4.13 4.63 2wnjA1 VAL 108 HB -0.09 -0.09 0.18 -0.04 2.12 2.08 2wnjA1 VAL 108 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 2wnjA1 VAL 108 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 2wnjA1 VAL 109 H -0.41 0.73 0.37 -0.55 8.24 8.38 2wnjA1 VAL 109 HA -0.24 0.26 1.04 -0.75 4.13 4.44 2wnjA1 VAL 109 HB -1.20 -0.04 0.04 -0.04 2.12 0.89 2wnjA1 VAL 109 HG13 0.08 0.03 -0.12 -0.04 0.97 0.92 2wnjA1 VAL 109 HG23 -0.19 -0.00 -0.18 -0.04 0.95 0.54 2wnjA1 THR 110 H -0.16 0.62 0.32 -0.55 8.28 8.51 2wnjA1 THR 110 HA -0.01 0.26 1.05 -0.75 4.39 4.94 2wnjA1 THR 110 HB -0.23 -0.11 0.11 -0.04 4.32 4.05 2wnjA1 THR 110 HG23 -0.23 -0.01 0.08 -0.04 1.22 1.02 2wnjA1 HIS 111 H -0.40 0.59 0.34 -0.55 8.41 8.39 2wnjA1 HIS 111 HA -3.07 0.12 0.22 -0.75 4.63 1.15 2wnjA1 HIS 111 HB2 -1.37 0.22 0.19 -0.04 3.26 2.26 2wnjA1 HIS 111 HB3 -1.20 0.06 0.17 -0.04 3.20 2.19 2wnjA1 HIS 111 HD2 -0.21 0.17 0.25 -0.04 6.97 7.14 2wnjA1 HIS 111 HE1 -0.14 -0.01 0.01 -0.04 7.75 7.56 2wnjA1 ASP 112 H -0.78 0.01 -0.33 -0.55 8.40 6.75 2wnjA1 ASP 112 HA -0.35 0.18 0.62 -0.75 4.63 4.33 2wnjA1 ASP 112 HB2 -0.25 0.04 0.14 -0.04 2.71 2.60 2wnjA1 ASP 112 HB3 -0.51 0.01 0.08 -0.04 2.70 2.24 2wnjA1 GLY 113 H -0.34 0.60 -0.23 -0.55 8.43 7.91 2wnjA1 GLY 113 HA2 -0.05 0.16 0.00 -0.51 4.01 3.62 2wnjA1 GLY 113 HA3 -0.09 0.23 0.55 -0.51 4.01 4.19 2wnjA1 SER 114 H -0.23 -0.02 -0.14 -0.55 8.46 7.52 2wnjA1 SER 114 HA -0.22 0.00 0.83 -0.75 4.49 4.35 2wnjA1 SER 114 HB2 -0.19 0.05 0.03 -0.04 3.95 3.80 2wnjA1 SER 114 HB3 -0.16 0.00 -0.01 -0.04 3.93 3.72 2wnjA1 VAL 115 H -0.58 0.82 0.51 -0.55 8.24 8.44 2wnjA1 VAL 115 HA -0.39 0.37 1.17 -0.75 4.13 4.53 2wnjA1 VAL 115 HB -2.07 -0.09 0.09 -0.04 2.12 0.01 2wnjA1 VAL 115 HG13 -0.53 0.00 -0.16 -0.04 0.97 0.24 2wnjA1 VAL 115 HG23 -0.29 0.04 -0.15 -0.04 0.95 0.52 2wnjA1 MET 116 H -0.27 0.68 0.40 -0.55 8.47 8.74 2wnjA1 MET 116 HA -0.17 0.00 1.04 -0.75 4.52 4.64 2wnjA1 MET 116 HB2 -0.10 0.00 0.18 -0.04 2.15 2.18 2wnjA1 MET 116 HB3 -0.07 0.00 0.05 -0.04 2.03 1.97 2wnjA1 MET 116 HG2 -0.10 -0.00 -0.01 -0.04 2.63 2.48 2wnjA1 MET 116 HG3 -0.17 -0.04 -0.40 -0.04 2.56 1.90 2wnjA1 MET 116 HE3 -0.05 -0.00 -0.06 -0.04 2.10 1.95 2wnjA1 PHE 117 H 0.08 0.74 0.37 -0.55 8.34 8.98 2wnjA1 PHE 117 HA -0.03 0.15 0.97 -0.75 4.62 4.95 2wnjA1 PHE 117 HB2 0.07 0.02 -0.16 -0.04 3.15 3.04 2wnjA1 PHE 117 HB3 0.25 -0.00 0.11 -0.04 3.06 3.38 2wnjA1 PHE 117 HD2 0.09 0.07 0.02 -0.04 7.28 7.42 2wnjA1 PHE 117 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.29 2wnjA1 PHE 117 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.20 2wnjA1 ILE 118 H -0.15 0.25 0.11 -0.55 8.25 7.91 2wnjA1 ILE 118 HA -0.20 0.37 0.97 -0.75 4.18 4.57 2wnjA1 ILE 118 HB -0.22 0.03 0.18 -0.04 1.89 1.85 2wnjA1 ILE 118 HG12 -0.07 -0.02 -0.19 -0.04 1.49 1.18 2wnjA1 ILE 118 HG13 -0.12 0.04 -0.08 -0.04 1.21 1.01 2wnjA1 ILE 118 HG23 -0.27 -0.03 -0.19 -0.04 0.93 0.40 2wnjA1 ILE 118 HD13 -0.04 0.03 -0.23 -0.04 0.88 0.59 2wnjA1 PRO 119 HA -0.28 0.07 0.58 -0.51 4.44 4.30 2wnjA1 PRO 119 HB2 -0.17 0.03 -0.07 -0.04 2.28 2.02 2wnjA1 PRO 119 HB3 -0.49 0.02 0.04 -0.04 2.02 1.55 2wnjA1 PRO 119 HG2 -0.20 -0.04 0.14 -0.04 2.03 1.90 2wnjA1 PRO 119 HG3 -0.40 0.05 0.02 -0.04 2.03 1.66 2wnjA1 PRO 119 HD2 -0.36 0.63 0.29 -0.04 3.68 4.21 2wnjA1 PRO 119 HD3 -1.39 -0.01 -0.27 -0.04 3.65 1.94 2wnjA1 ALA 120 H -0.11 0.14 0.27 -0.55 8.40 8.15 2wnjA1 ALA 120 HA 0.01 0.21 0.94 -0.75 4.34 4.75 2wnjA1 ALA 120 HB3 -0.03 -0.00 0.02 -0.04 1.41 1.36 2wnjA1 GLN 121 H -0.31 0.74 0.47 -0.55 8.47 8.83 2wnjA1 GLN 121 HA -0.14 0.30 1.08 -0.75 4.36 4.85 2wnjA1 GLN 121 HB2 -0.71 -0.05 -0.06 -0.04 2.15 1.30 2wnjA1 GLN 121 HB3 -0.15 -0.02 -0.10 -0.04 2.02 1.71 2wnjA1 GLN 121 HG2 -0.06 0.05 -0.29 -0.04 2.40 2.06 2wnjA1 GLN 121 HG3 -0.09 0.05 -0.51 -0.04 2.39 1.80 2wnjA1 GLN 121 HE21 0.11 0.04 -0.07 -0.04 6.97 7.00 2wnjA1 GLN 121 HE22 0.02 0.00 -0.12 -0.04 7.69 7.55 2wnjA1 ARG 122 H -0.10 0.61 0.38 -0.55 8.46 8.80 2wnjA1 ARG 122 HA -0.11 0.37 1.18 -0.75 4.34 5.02 2wnjA1 ARG 122 HB2 -0.05 0.00 0.07 -0.04 1.90 1.89 2wnjA1 ARG 122 HB3 -0.03 -0.05 0.17 -0.04 1.80 1.85 2wnjA1 ARG 122 HG2 0.02 -0.03 -0.29 -0.04 1.67 1.32 2wnjA1 ARG 122 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.58 2wnjA1 ARG 122 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 2wnjA1 ARG 122 HD3 -0.00 -0.00 -0.08 -0.04 3.22 3.09 2wnjA1 LEU 123 H 0.06 0.69 0.34 -0.55 8.37 8.91 2wnjA1 LEU 123 HA 0.09 0.12 0.92 -0.75 4.35 4.73 2wnjA1 LEU 123 HB2 0.29 -0.01 -0.14 -0.04 1.64 1.74 2wnjA1 LEU 123 HB3 0.34 -0.01 0.06 -0.04 1.64 1.99 2wnjA1 LEU 123 HG 0.22 0.02 -0.54 -0.04 1.64 1.30 2wnjA1 LEU 123 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 2wnjA1 LEU 123 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 2wnjA1 SER 124 H 0.09 0.21 0.18 -0.55 8.46 8.39 2wnjA1 SER 124 HA 0.12 0.28 0.88 -0.75 4.49 5.02 2wnjA1 SER 124 HB2 0.04 -0.09 0.10 -0.04 3.95 3.97 2wnjA1 SER 124 HB3 0.03 0.06 -0.09 -0.04 3.93 3.89 2wnjA1 PHE 125 H 0.06 0.60 0.32 -0.55 8.34 8.78 2wnjA1 PHE 125 HA -0.01 0.14 0.91 -0.75 4.62 4.90 2wnjA1 PHE 125 HB2 -0.04 0.07 -0.02 -0.04 3.15 3.12 2wnjA1 PHE 125 HB3 -0.01 -0.11 -0.32 -0.04 3.06 2.58 2wnjA1 PHE 125 HD2 -0.02 0.09 -0.08 -0.04 7.28 7.23 2wnjA1 PHE 125 HE2 -0.05 -0.02 -0.26 -0.04 7.38 7.00 2wnjA1 PHE 125 HZ -0.08 -0.02 -0.23 -0.04 7.32 6.95 2wnjA1 MET 126 H 0.08 0.50 0.27 -0.55 8.47 8.77 2wnjA1 MET 126 HA -0.13 0.23 0.69 -0.75 4.52 4.56 2wnjA1 MET 126 HB2 0.04 -0.05 0.28 -0.04 2.15 2.37 2wnjA1 MET 126 HB3 -0.02 0.00 0.09 -0.04 2.03 2.06 2wnjA1 MET 126 HG2 -0.01 0.04 0.06 -0.04 2.63 2.67 2wnjA1 MET 126 HG3 0.02 0.08 0.06 -0.04 2.56 2.67 2wnjA1 MET 126 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 2wnjA1 CYS 127 H -0.20 0.71 0.17 -0.55 8.50 8.63 2wnjA1 CYS 127 HA -0.11 0.06 0.69 -0.75 4.58 4.46 2wnjA1 CYS 127 HB2 -0.79 0.08 -0.36 -0.04 2.97 1.86 2wnjA1 CYS 127 HB3 -0.55 -0.09 -0.20 -0.04 2.97 2.08 2wnjA1 ASP 128 H -0.03 0.22 0.11 -0.55 8.40 8.15 2wnjA1 ASP 128 HA -0.03 0.12 0.69 -0.75 4.63 4.65 2wnjA1 ASP 128 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 2wnjA1 ASP 128 HB3 -0.02 0.06 0.22 -0.04 2.70 2.92 2wnjA1 PRO 129 HA -0.06 0.21 0.43 -0.51 4.44 4.51 2wnjA1 PRO 129 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 2wnjA1 PRO 129 HB3 0.06 0.03 -0.11 -0.04 2.02 1.96 2wnjA1 PRO 129 HG2 -0.00 0.00 -0.14 -0.04 2.03 1.85 2wnjA1 PRO 129 HG3 0.01 -0.04 -0.32 -0.04 2.03 1.64 2wnjA1 PRO 129 HD2 -0.02 0.08 0.17 -0.04 3.68 3.86 2wnjA1 PRO 129 HD3 -0.03 0.34 0.17 -0.04 3.65 4.09 2wnjA1 THR 130 H -0.04 0.06 -0.51 -0.55 8.28 7.25 2wnjA1 THR 130 HA -0.03 -0.05 0.38 -0.75 4.39 3.94 2wnjA1 THR 130 HB -0.03 0.06 0.05 -0.04 4.32 4.36 2wnjA1 THR 130 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2wnjA1 GLY 131 H -0.04 0.05 0.17 -0.55 8.43 8.07 2wnjA1 GLY 131 HA2 -0.05 -0.04 0.28 -0.51 4.01 3.69 2wnjA1 GLY 131 HA3 -0.07 0.35 0.59 -0.51 4.01 4.37 2wnjA1 VAL 132 H -0.10 0.54 -0.04 -0.55 8.24 8.09 2wnjA1 VAL 132 HA -0.20 0.11 0.47 -0.75 4.13 3.76 2wnjA1 VAL 132 HB -0.21 0.21 0.11 -0.04 2.12 2.18 2wnjA1 VAL 132 HG13 0.08 -0.03 -0.08 -0.04 0.97 0.91 2wnjA1 VAL 132 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 2wnjA1 ASP 133 H -0.02 -0.00 -0.32 -0.55 8.40 7.51 2wnjA1 ASP 133 HA 0.01 0.19 0.72 -0.75 4.63 4.80 2wnjA1 ASP 133 HB2 0.01 0.05 0.19 -0.04 2.71 2.91 2wnjA1 ASP 133 HB3 0.02 -0.01 0.05 -0.04 2.70 2.73 2wnjA1 SER 134 H -0.03 0.43 -0.46 -0.55 8.46 7.85 2wnjA1 SER 134 HA -0.01 0.17 0.82 -0.75 4.49 4.71 2wnjA1 SER 134 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.97 2wnjA1 SER 134 HB3 -0.03 -0.08 -0.14 -0.04 3.93 3.65 2wnjA1 GLU 135 H -0.01 0.13 0.15 -0.55 8.60 8.31 2wnjA1 GLU 135 HA -0.01 0.11 0.30 -0.75 4.29 3.94 2wnjA1 GLU 135 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.17 2wnjA1 GLU 135 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 2wnjA1 GLU 135 HG2 -0.01 0.04 0.03 -0.04 2.34 2.37 2wnjA1 GLU 135 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 2wnjA1 GLU 136 H -0.02 -0.03 -0.13 -0.55 8.60 7.87 2wnjA1 GLU 136 HA -0.02 0.07 0.39 -0.75 4.29 3.98 2wnjA1 GLU 136 HB2 -0.02 -0.07 0.06 -0.04 2.09 2.02 2wnjA1 GLU 136 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.95 2wnjA1 GLU 136 HG2 -0.03 0.13 -0.21 -0.04 2.34 2.19 2wnjA1 GLU 136 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 2wnjA1 GLY 137 H -0.05 -0.03 -0.30 -0.55 8.43 7.50 2wnjA1 GLY 137 HA2 -0.12 0.02 0.35 -0.51 4.01 3.76 2wnjA1 GLY 137 HA3 -0.11 0.09 0.28 -0.51 4.01 3.75 2wnjA1 ALA 138 H -0.48 0.61 0.31 -0.55 8.40 8.29 2wnjA1 ALA 138 HA -0.17 0.23 0.83 -0.75 4.34 4.48 2wnjA1 ALA 138 HB3 -0.52 0.00 -0.14 -0.04 1.41 0.72 2wnjA1 THR 139 H -0.05 0.27 0.18 -0.55 8.28 8.14 2wnjA1 THR 139 HA 0.09 0.29 1.13 -0.75 4.39 5.15 2wnjA1 THR 139 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 2wnjA1 THR 139 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.00 2wnjA1 CYS 140 H 0.21 0.67 0.34 -0.55 8.50 9.17 2wnjA1 CYS 140 HA 0.12 0.15 0.76 -0.75 4.58 4.85 2wnjA1 CYS 140 HB2 0.32 -0.02 -0.03 -0.04 2.97 3.20 2wnjA1 CYS 140 HB3 0.28 0.07 0.07 -0.04 2.97 3.34 2wnjA1 ALA 141 H 0.19 0.35 0.25 -0.55 8.40 8.65 2wnjA1 ALA 141 HA 0.02 0.37 1.01 -0.75 4.34 4.98 2wnjA1 ALA 141 HB3 0.03 -0.01 -0.09 -0.04 1.41 1.30 2wnjA1 VAL 142 H -0.13 0.63 0.31 -0.55 8.24 8.51 2wnjA1 VAL 142 HA -0.07 0.11 0.61 -0.75 4.13 4.02 2wnjA1 VAL 142 HB -0.33 0.14 -0.03 -0.04 2.12 1.86 2wnjA1 VAL 142 HG13 -0.62 -0.00 -0.07 -0.04 0.97 0.23 2wnjA1 VAL 142 HG23 -0.54 -0.01 -0.10 -0.04 0.95 0.26 2wnjA1 LYS 143 H -0.14 0.14 0.15 -0.55 8.42 8.01 2wnjA1 LYS 143 HA -0.12 0.20 0.76 -0.75 4.32 4.41 2wnjA1 LYS 143 HB2 -0.07 -0.06 0.07 -0.04 1.87 1.77 2wnjA1 LYS 143 HB3 -0.19 0.07 -0.10 -0.04 1.79 1.53 2wnjA1 LYS 143 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.29 2wnjA1 LYS 143 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 2wnjA1 LYS 143 HD2 0.27 0.01 -0.08 -0.04 1.69 1.85 2wnjA1 LYS 143 HD3 0.13 0.02 -0.14 -0.04 1.68 1.65 2wnjA1 LYS 143 HE2 0.11 0.01 -0.07 -0.04 2.99 2.99 2wnjA1 LYS 143 HE3 0.14 0.03 -0.08 -0.04 2.99 3.04 2wnjA1 PHE 144 H 0.04 0.68 0.34 -0.55 8.34 8.85 2wnjA1 PHE 144 HA -0.19 0.35 0.98 -0.75 4.62 5.00 2wnjA1 PHE 144 HB2 0.08 -0.01 0.08 -0.04 3.15 3.26 2wnjA1 PHE 144 HB3 0.08 -0.01 -0.15 -0.04 3.06 2.95 2wnjA1 PHE 144 HD2 -0.10 0.08 -0.19 -0.04 7.28 7.04 2wnjA1 PHE 144 HE2 -0.32 0.00 -0.13 -0.04 7.38 6.90 2wnjA1 PHE 144 HZ -0.47 -0.01 -0.15 -0.04 7.32 6.65 2wnjA1 GLY 145 H -0.01 0.66 0.31 -0.55 8.43 8.84 2wnjA1 GLY 145 HA2 0.12 -0.01 0.40 -0.51 4.01 4.01 2wnjA1 GLY 145 HA3 0.05 0.26 0.49 -0.51 4.01 4.30 2wnjA1 SER 146 H 0.24 0.19 0.13 -0.55 8.46 8.47 2wnjA1 SER 146 HA 0.30 0.09 0.36 -0.75 4.49 4.49 2wnjA1 SER 146 HB2 0.25 -0.02 0.09 -0.04 3.95 4.23 2wnjA1 SER 146 HB3 0.26 0.28 0.16 -0.04 3.93 4.60 2wnjA1 TRP 147 H 0.45 0.26 0.28 -0.55 7.97 8.41 2wnjA1 TRP 147 HA 0.11 0.15 0.70 -0.75 4.62 4.83 2wnjA1 TRP 147 HB2 0.09 0.06 0.16 -0.04 3.23 3.49 2wnjA1 TRP 147 HB3 0.05 -0.06 0.15 -0.04 3.23 3.33 2wnjA1 TRP 147 HD1 -0.02 -0.01 -0.09 -0.04 7.22 7.05 2wnjA1 TRP 147 HE1 -0.06 -0.00 -0.03 -0.04 10.20 10.07 2wnjA1 TRP 147 HE3 -0.01 0.03 -0.04 -0.04 7.59 7.52 2wnjA1 TRP 147 HZ2 -0.12 -0.00 -0.01 -0.04 7.44 7.27 2wnjA1 TRP 147 HZ3 -0.30 -0.03 -0.00 -0.04 7.13 6.76 2wnjA1 TRP 147 HH2 -0.20 0.01 0.01 -0.04 7.19 6.98 2wnjA1 VAL 148 H 0.22 -0.02 0.08 -0.55 8.24 7.97 2wnjA1 VAL 148 HA -0.05 0.33 0.82 -0.75 4.13 4.47 2wnjA1 VAL 148 HB -0.14 0.04 0.10 -0.04 2.12 2.08 2wnjA1 VAL 148 HG13 0.18 0.00 -0.09 -0.04 0.97 1.02 2wnjA1 VAL 148 HG23 -0.35 -0.01 -0.03 -0.04 0.95 0.52 2wnjA1 TYR 149 H 0.22 -0.04 -0.08 -0.55 8.29 7.84 2wnjA1 TYR 149 HA -0.00 0.16 0.89 -0.75 4.56 4.86 2wnjA1 TYR 149 HB2 0.08 -0.10 0.13 -0.04 3.06 3.13 2wnjA1 TYR 149 HB3 0.01 0.02 0.00 -0.04 2.98 2.97 2wnjA1 TYR 149 HD2 0.11 -0.10 0.00 -0.04 7.15 7.13 2wnjA1 TYR 149 HE2 0.18 0.07 0.01 -0.04 6.85 7.07 2wnjA1 SER 150 H -0.11 0.11 0.14 -0.55 8.46 8.06 2wnjA1 SER 150 HA -1.35 0.18 0.64 -0.75 4.49 3.21 2wnjA1 SER 150 HB2 -0.54 0.29 0.05 -0.04 3.95 3.72 2wnjA1 SER 150 HB3 -0.35 0.05 0.06 -0.04 3.93 3.66 2wnjA1 GLY 151 H -0.46 0.79 0.28 -0.55 8.43 8.50 2wnjA1 GLY 151 HA2 -0.13 0.37 0.39 -0.51 4.01 4.13 2wnjA1 GLY 151 HA3 -0.25 0.01 0.27 -0.51 4.01 3.52 2wnjA1 PHE 152 H -0.29 0.03 -0.35 -0.55 8.34 7.18 2wnjA1 PHE 152 HA -0.03 0.17 0.59 -0.75 4.62 4.60 2wnjA1 PHE 152 HB2 -0.03 -0.06 -0.03 -0.04 3.15 2.99 2wnjA1 PHE 152 HB3 -0.01 0.03 0.05 -0.04 3.06 3.09 2wnjA1 PHE 152 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 2wnjA1 PHE 152 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2wnjA1 PHE 152 HZ 0.02 0.03 0.01 -0.04 7.32 7.34 2wnjA1 GLU 153 H 0.03 0.35 -0.38 -0.55 8.60 8.05 2wnjA1 GLU 153 HA 0.01 0.25 0.66 -0.75 4.29 4.46 2wnjA1 GLU 153 HB2 0.17 -0.05 0.02 -0.04 2.09 2.18 2wnjA1 GLU 153 HB3 -0.09 0.05 -0.24 -0.04 1.99 1.66 2wnjA1 GLU 153 HG2 0.20 0.13 -0.14 -0.04 2.34 2.49 2wnjA1 GLU 153 HG3 0.09 -0.01 -0.46 -0.04 2.34 1.92 2wnjA1 ILE 154 H -0.00 0.60 0.07 -0.55 8.25 8.36 2wnjA1 ILE 154 HA -0.03 0.34 0.99 -0.75 4.18 4.73 2wnjA1 ILE 154 HB 0.08 -0.01 0.07 -0.04 1.89 1.99 2wnjA1 ILE 154 HG12 -0.09 0.10 -0.00 -0.04 1.49 1.46 2wnjA1 ILE 154 HG13 -0.29 -0.05 -0.27 -0.04 1.21 0.56 2wnjA1 ILE 154 HG23 0.07 -0.04 -0.16 -0.04 0.93 0.76 2wnjA1 ILE 154 HD13 0.19 -0.03 -0.01 -0.04 0.88 0.98 2wnjA1 ASP 155 H 0.01 0.64 0.32 -0.55 8.40 8.82 2wnjA1 ASP 155 HA -0.00 0.10 0.89 -0.75 4.63 4.86 2wnjA1 ASP 155 HB2 0.01 0.13 0.03 -0.04 2.71 2.84 2wnjA1 ASP 155 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 2wnjA1 LEU 156 H 0.02 0.20 0.19 -0.55 8.37 8.23 2wnjA1 LEU 156 HA 0.05 0.37 1.03 -0.75 4.35 5.05 2wnjA1 LEU 156 HB2 0.04 -0.03 -0.07 -0.04 1.64 1.54 2wnjA1 LEU 156 HB3 0.05 0.00 0.03 -0.04 1.64 1.69 2wnjA1 LEU 156 HG 0.05 -0.02 -0.29 -0.04 1.64 1.34 2wnjA1 LEU 156 HD13 0.08 -0.05 -0.18 -0.04 0.93 0.74 2wnjA1 LEU 156 HD23 0.08 0.03 -0.14 -0.04 0.89 0.81 2wnjA1 LYS 157 H 0.05 0.51 0.38 -0.55 8.42 8.80 2wnjA1 LYS 157 HA 0.03 0.08 0.40 -0.75 4.32 4.08 2wnjA1 LYS 157 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 2wnjA1 LYS 157 HB3 0.03 0.12 -0.03 -0.04 1.79 1.87 2wnjA1 LYS 157 HG2 0.04 -0.01 -0.31 -0.04 1.46 1.14 2wnjA1 LYS 157 HG3 0.03 -0.10 -0.26 -0.04 1.46 1.09 2wnjA1 LYS 157 HD2 0.02 0.04 -0.11 -0.04 1.69 1.61 2wnjA1 LYS 157 HD3 0.03 -0.01 -0.17 -0.04 1.68 1.49 2wnjA1 LYS 157 HE2 0.02 0.10 -0.19 -0.04 2.99 2.88 2wnjA1 LYS 157 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 2wnjA1 THR 158 H 0.02 0.22 0.19 -0.55 8.28 8.17 2wnjA1 THR 158 HA 0.02 0.22 0.95 -0.75 4.39 4.83 2wnjA1 THR 158 HB 0.02 0.12 0.19 -0.04 4.32 4.61 2wnjA1 THR 158 HG23 0.04 0.05 -0.12 -0.04 1.22 1.15 2wnjA1 ASP 159 H 0.01 0.16 0.14 -0.55 8.40 8.16 2wnjA1 ASP 159 HA 0.01 0.18 0.78 -0.75 4.63 4.84 2wnjA1 ASP 159 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 2wnjA1 ASP 159 HB3 0.00 0.03 0.07 -0.04 2.70 2.77 2wnjA1 THR 160 H 0.01 0.14 0.09 -0.55 8.28 7.98 2wnjA1 THR 160 HA 0.01 0.17 0.46 -0.75 4.39 4.28 2wnjA1 THR 160 HB 0.01 0.11 -0.08 -0.04 4.32 4.31 2wnjA1 THR 160 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 2wnjA1 ASP 161 H 0.01 0.18 0.16 -0.55 8.40 8.20 2wnjA1 ASP 161 HA 0.02 0.43 0.95 -0.75 4.63 5.28 2wnjA1 ASP 161 HB2 0.01 -0.02 0.20 -0.04 2.71 2.85 2wnjA1 ASP 161 HB3 0.01 0.01 0.13 -0.04 2.70 2.80 2wnjA1 GLN 162 H 0.01 0.02 -0.16 -0.55 8.47 7.79 2wnjA1 GLN 162 HA -0.00 0.20 0.91 -0.75 4.36 4.71 2wnjA1 GLN 162 HB2 0.00 -0.06 0.12 -0.04 2.15 2.17 2wnjA1 GLN 162 HB3 0.00 0.12 0.03 -0.04 2.02 2.13 2wnjA1 GLN 162 HG2 0.00 -0.15 -0.03 -0.04 2.40 2.18 2wnjA1 GLN 162 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 2wnjA1 GLN 162 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 2wnjA1 GLN 162 HE22 0.00 -0.04 -0.12 -0.04 7.69 7.49 2wnjA1 VAL 163 H -0.01 0.49 0.17 -0.55 8.24 8.35 2wnjA1 VAL 163 HA 0.02 0.01 0.51 -0.75 4.13 3.92 2wnjA1 VAL 163 HB -0.02 0.05 -0.06 -0.04 2.12 2.04 2wnjA1 VAL 163 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.64 2wnjA1 VAL 163 HG23 -0.04 -0.03 -0.36 -0.04 0.95 0.48 2wnjA1 ASP 164 H 0.00 0.55 0.36 -0.55 8.40 8.77 2wnjA1 ASP 164 HA 0.00 0.08 0.59 -0.75 4.63 4.55 2wnjA1 ASP 164 HB2 -0.01 0.06 0.17 -0.04 2.71 2.90 2wnjA1 ASP 164 HB3 -0.05 -0.05 0.32 -0.04 2.70 2.88 2wnjA1 LEU 165 H 0.01 0.24 0.22 -0.55 8.37 8.30 2wnjA1 LEU 165 HA 0.06 0.24 0.90 -0.75 4.35 4.80 2wnjA1 LEU 165 HB2 0.00 0.04 0.07 -0.04 1.64 1.72 2wnjA1 LEU 165 HB3 -0.01 0.02 0.17 -0.04 1.64 1.78 2wnjA1 LEU 165 HG -0.02 0.17 -0.21 -0.04 1.64 1.54 2wnjA1 LEU 165 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.75 2wnjA1 LEU 165 HD23 -0.07 0.00 -0.11 -0.04 0.89 0.68 2wnjA1 SER 166 H 0.03 0.05 -0.08 -0.55 8.46 7.92 2wnjA1 SER 166 HA 0.05 0.18 0.40 -0.75 4.49 4.37 2wnjA1 SER 166 HB2 0.04 0.07 0.14 -0.04 3.95 4.15 2wnjA1 SER 166 HB3 0.03 -0.03 0.11 -0.04 3.93 4.00 2wnjA1 SER 167 H 0.06 0.03 -0.51 -0.55 8.46 7.50 2wnjA1 SER 167 HA 0.07 0.23 0.74 -0.75 4.49 4.78 2wnjA1 SER 167 HB2 0.02 -0.04 -0.14 -0.04 3.95 3.75 2wnjA1 SER 167 HB3 0.07 -0.00 0.08 -0.04 3.93 4.04 2wnjA1 TYR 168 H 0.18 0.34 -0.19 -0.55 8.29 8.06 2wnjA1 TYR 168 HA 0.06 0.11 0.70 -0.75 4.56 4.68 2wnjA1 TYR 168 HB2 0.03 -0.04 0.16 -0.04 3.06 3.16 2wnjA1 TYR 168 HB3 0.03 0.03 0.08 -0.04 2.98 3.08 2wnjA1 TYR 168 HD2 0.03 0.05 -0.35 -0.04 7.15 6.84 2wnjA1 TYR 168 HE2 0.05 0.03 -0.08 -0.04 6.85 6.81 2wnjA1 TYR 169 H -0.50 0.62 0.37 -0.55 8.29 8.23 2wnjA1 TYR 169 HA -0.09 -0.02 0.39 -0.75 4.56 4.08 2wnjA1 TYR 169 HB2 -0.19 0.10 0.20 -0.04 3.06 3.13 2wnjA1 TYR 169 HB3 -0.38 -0.03 0.32 -0.04 2.98 2.84 2wnjA1 TYR 169 HD2 -0.08 0.01 0.02 -0.04 7.15 7.06 2wnjA1 TYR 169 HE2 -0.02 0.07 -0.13 -0.04 6.85 6.73 2wnjA1 ALA 170 H -0.04 0.14 0.22 -0.55 8.40 8.17 2wnjA1 ALA 170 HA -0.02 0.11 0.29 -0.75 4.34 3.96 2wnjA1 ALA 170 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 2wnjA1 SER 171 H -1.40 -0.02 -0.35 -0.55 8.46 6.14 2wnjA1 SER 171 HA -0.27 0.29 0.89 -0.75 4.49 4.65 2wnjA1 SER 171 HB2 -0.51 -0.05 0.02 -0.04 3.95 3.37 2wnjA1 SER 171 HB3 -0.17 0.03 0.13 -0.04 3.93 3.87 2wnjA1 SER 172 H -0.52 0.38 -0.22 -0.55 8.46 7.56 2wnjA1 SER 172 HA 0.13 -0.01 0.55 -0.75 4.49 4.41 2wnjA1 SER 172 HB2 -0.04 -0.03 0.22 -0.04 3.95 4.07 2wnjA1 SER 172 HB3 0.18 0.23 0.09 -0.04 3.93 4.39 2wnjA1 LYS 173 H 0.03 0.15 0.21 -0.55 8.42 8.26 2wnjA1 LYS 173 HA -0.16 0.14 0.57 -0.75 4.32 4.11 2wnjA1 LYS 173 HB2 -0.34 0.04 0.10 -0.04 1.87 1.63 2wnjA1 LYS 173 HB3 -0.56 -0.04 0.10 -0.04 1.79 1.24 2wnjA1 LYS 173 HG2 -0.02 -0.00 0.14 -0.04 1.46 1.54 2wnjA1 LYS 173 HG3 -0.05 0.00 0.10 -0.04 1.46 1.47 2wnjA1 LYS 173 HD2 -0.10 0.06 0.07 -0.04 1.69 1.68 2wnjA1 LYS 173 HD3 -0.03 0.01 0.04 -0.04 1.68 1.66 2wnjA1 LYS 173 HE2 -0.04 -0.02 0.05 -0.04 2.99 2.93 2wnjA1 LYS 173 HE3 -0.12 -0.02 0.07 -0.04 2.99 2.88 2wnjA1 TYR 174 H 0.15 0.09 -0.25 -0.55 8.29 7.73 2wnjA1 TYR 174 HA 0.15 0.27 0.90 -0.75 4.56 5.12 2wnjA1 TYR 174 HB2 0.21 -0.08 -0.02 -0.04 3.06 3.12 2wnjA1 TYR 174 HB3 0.35 0.04 -0.13 -0.04 2.98 3.20 2wnjA1 TYR 174 HD2 0.18 0.14 -0.31 -0.04 7.15 7.12 2wnjA1 TYR 174 HE2 0.11 0.01 -0.20 -0.04 6.85 6.72 2wnjA1 GLU 175 H 0.18 0.62 0.18 -0.55 8.60 9.04 2wnjA1 GLU 175 HA 0.09 0.00 0.68 -0.75 4.29 4.31 2wnjA1 GLU 175 HB2 0.07 0.00 0.01 -0.04 2.09 2.13 2wnjA1 GLU 175 HB3 0.04 0.00 -0.23 -0.04 1.99 1.75 2wnjA1 GLU 175 HG2 0.03 0.03 0.01 -0.04 2.34 2.36 2wnjA1 GLU 175 HG3 0.04 0.02 -0.03 -0.04 2.34 2.34 2wnjA1 ILE 176 H -0.23 0.20 0.10 -0.55 8.25 7.77 2wnjA1 ILE 176 HA -0.00 0.15 0.86 -0.75 4.18 4.44 2wnjA1 ILE 176 HB -0.31 0.02 0.06 -0.04 1.89 1.61 2wnjA1 ILE 176 HG12 -1.34 0.01 -0.06 -0.04 1.49 0.07 2wnjA1 ILE 176 HG13 -0.70 -0.02 -0.10 -0.04 1.21 0.35 2wnjA1 ILE 176 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 2wnjA1 ILE 176 HD13 -0.10 -0.01 -0.25 -0.04 0.88 0.48 2wnjA1 LEU 177 H 0.04 0.73 0.41 -0.55 8.37 9.00 2wnjA1 LEU 177 HA -0.01 0.11 0.72 -0.75 4.35 4.42 2wnjA1 LEU 177 HB2 0.02 -0.01 -0.04 -0.04 1.64 1.57 2wnjA1 LEU 177 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 2wnjA1 LEU 177 HG 0.03 -0.07 -0.22 -0.04 1.64 1.34 2wnjA1 LEU 177 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.68 2wnjA1 LEU 177 HD23 0.00 0.00 -0.13 -0.04 0.89 0.72 2wnjA1 SER 178 H 0.01 0.43 0.33 -0.55 8.46 8.69 2wnjA1 SER 178 HA -0.02 0.09 0.35 -0.75 4.49 4.16 2wnjA1 SER 178 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 2wnjA1 SER 178 HB3 -0.00 0.18 0.07 -0.04 3.93 4.13 2wnjA1 ALA 179 H -0.02 0.26 0.13 -0.55 8.40 8.22 2wnjA1 ALA 179 HA -0.02 0.39 0.90 -0.75 4.34 4.85 2wnjA1 ALA 179 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.29 2wnjA1 THR 180 H -0.03 0.59 0.38 -0.55 8.28 8.66 2wnjA1 THR 180 HA -0.01 0.20 1.16 -0.75 4.39 4.99 2wnjA1 THR 180 HB -0.00 0.08 0.12 -0.04 4.32 4.48 2wnjA1 THR 180 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 2wnjA1 GLN 181 H 0.00 0.65 0.20 -0.55 8.47 8.78 2wnjA1 GLN 181 HA -0.02 0.33 0.81 -0.75 4.36 4.71 2wnjA1 GLN 181 HB2 0.10 -0.02 -0.10 -0.04 2.15 2.09 2wnjA1 GLN 181 HB3 0.03 -0.04 -0.13 -0.04 2.02 1.84 2wnjA1 GLN 181 HG2 0.03 -0.04 -0.34 -0.04 2.40 2.01 2wnjA1 GLN 181 HG3 0.04 0.14 0.15 -0.04 2.39 2.68 2wnjA1 GLN 181 HE21 0.02 -0.16 0.14 -0.04 6.97 6.93 2wnjA1 GLN 181 HE22 0.03 0.43 0.08 -0.04 7.69 8.19 2wnjA1 THR 182 H 0.01 0.44 0.17 -0.55 8.28 8.35 2wnjA1 THR 182 HA 0.02 0.15 0.99 -0.75 4.39 4.79 2wnjA1 THR 182 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2wnjA1 THR 182 HG23 0.01 0.06 -0.05 -0.04 1.22 1.20 2wnjA1 ARG 183 H 0.02 0.12 0.18 -0.55 8.46 8.23 2wnjA1 ARG 183 HA 0.03 0.21 0.78 -0.75 4.34 4.61 2wnjA1 ARG 183 HB2 0.02 -0.09 0.09 -0.04 1.90 1.89 2wnjA1 ARG 183 HB3 0.02 -0.02 0.14 -0.04 1.80 1.89 2wnjA1 ARG 183 HG2 0.01 -0.00 -0.25 -0.04 1.67 1.39 2wnjA1 ARG 183 HG3 0.02 0.01 0.02 -0.04 1.67 1.67 2wnjA1 ARG 183 HD2 0.02 0.06 0.06 -0.04 3.22 3.32 2wnjA1 ARG 183 HD3 0.01 -0.05 0.02 -0.04 3.22 3.15 2wnjA1 GLN 184 H 0.01 0.71 0.48 -0.55 8.47 9.13 2wnjA1 GLN 184 HA 0.00 0.15 0.84 -0.75 4.36 4.60 2wnjA1 GLN 184 HB2 0.01 -0.08 -0.08 -0.04 2.15 1.96 2wnjA1 GLN 184 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 2wnjA1 GLN 184 HG2 0.01 0.08 -0.17 -0.04 2.40 2.27 2wnjA1 GLN 184 HG3 0.01 0.07 -0.34 -0.04 2.39 2.09 2wnjA1 GLN 184 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.83 2wnjA1 GLN 184 HE22 0.01 0.04 -0.09 -0.04 7.69 7.61 2wnjA1 VAL 185 H -0.01 0.22 0.17 -0.55 8.24 8.06 2wnjA1 VAL 185 HA -0.09 0.23 1.01 -0.75 4.13 4.52 2wnjA1 VAL 185 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 2wnjA1 VAL 185 HG13 -0.22 0.01 -0.11 -0.04 0.97 0.60 2wnjA1 VAL 185 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.81 2wnjA1 GLN 186 H -0.19 0.87 0.38 -0.55 8.47 8.99 2wnjA1 GLN 186 HA -0.22 0.16 0.90 -0.75 4.36 4.44 2wnjA1 GLN 186 HB2 -0.47 -0.01 0.05 -0.04 2.15 1.68 2wnjA1 GLN 186 HB3 -1.04 -0.01 -0.05 -0.04 2.02 0.88 2wnjA1 GLN 186 HG2 -0.04 -0.02 -0.29 -0.04 2.40 2.01 2wnjA1 GLN 186 HG3 0.06 -0.01 -0.15 -0.04 2.39 2.24 2wnjA1 GLN 186 HE21 0.02 0.02 -0.12 -0.04 6.97 6.85 2wnjA1 GLN 186 HE22 0.03 -0.06 -0.22 -0.04 7.69 7.40 2wnjA1 HIS 187 H -0.16 0.24 0.05 -0.55 8.41 8.00 2wnjA1 HIS 187 HA -0.11 0.20 0.77 -0.75 4.63 4.73 2wnjA1 HIS 187 HB2 -0.07 -0.03 0.14 -0.04 3.26 3.26 2wnjA1 HIS 187 HB3 -0.04 0.10 -0.01 -0.04 3.20 3.20 2wnjA1 HIS 187 HD2 -0.03 0.13 -0.05 -0.04 6.97 6.98 2wnjA1 HIS 187 HE1 -0.04 -0.01 -0.08 -0.04 7.75 7.57 2wnjA1 TYR 188 H -0.07 0.26 -0.02 -0.55 8.29 7.91 2wnjA1 TYR 188 HA -0.03 0.09 0.73 -0.75 4.56 4.59 2wnjA1 TYR 188 HB2 -0.19 0.08 0.11 -0.04 3.06 3.01 2wnjA1 TYR 188 HB3 -0.15 -0.07 0.04 -0.04 2.98 2.76 2wnjA1 TYR 188 HD2 -0.27 0.04 -0.03 -0.04 7.15 6.86 2wnjA1 TYR 188 HE2 -0.09 0.03 -0.07 -0.04 6.85 6.67 2wnjA1 SER 189 H 0.10 0.17 0.16 -0.55 8.46 8.34 2wnjA1 SER 189 HA 0.04 0.13 0.29 -0.75 4.49 4.19 2wnjA1 SER 189 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 2wnjA1 SER 189 HB3 0.03 0.02 0.13 -0.04 3.93 4.06 2wnjA1 CYS 190 H 0.02 -0.06 -0.49 -0.55 8.50 7.43 2wnjA1 CYS 190 HA -0.03 0.05 0.41 -0.75 4.58 4.25 2wnjA1 CYS 190 HB2 -0.12 0.01 0.02 -0.04 2.97 2.83 2wnjA1 CYS 190 HB3 -0.12 -0.07 0.03 -0.04 2.97 2.78 2wnjA1 CYS 191 H 0.04 0.74 -0.32 -0.55 8.50 8.41 2wnjA1 CYS 191 HA 0.02 0.16 0.85 -0.75 4.58 4.86 2wnjA1 CYS 191 HB2 0.04 0.02 -0.01 -0.04 2.97 2.98 2wnjA1 CYS 191 HB3 0.09 -0.03 -0.01 -0.04 2.97 2.98 2wnjA1 PRO 192 HA 0.08 0.10 0.36 -0.51 4.44 4.47 2wnjA1 PRO 192 HB2 0.10 0.00 0.01 -0.04 2.28 2.36 2wnjA1 PRO 192 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 2wnjA1 PRO 192 HG2 0.10 -0.03 0.12 -0.04 2.03 2.18 2wnjA1 PRO 192 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 2wnjA1 PRO 192 HD2 0.08 0.07 0.22 -0.04 3.68 4.01 2wnjA1 PRO 192 HD3 0.05 0.18 0.21 -0.04 3.65 4.05 2wnjA1 GLU 193 H 0.13 0.06 -0.10 -0.55 8.60 8.14 2wnjA1 GLU 193 HA 0.05 0.20 0.67 -0.75 4.29 4.45 2wnjA1 GLU 193 HB2 -0.30 -0.02 0.05 -0.04 2.09 1.78 2wnjA1 GLU 193 HB3 0.26 0.01 0.06 -0.04 1.99 2.28 2wnjA1 GLU 193 HG2 0.13 -0.04 0.10 -0.04 2.34 2.49 2wnjA1 GLU 193 HG3 0.04 -0.04 0.02 -0.04 2.34 2.33 2wnjA1 PRO 194 HA -0.30 0.24 0.61 -0.51 4.44 4.48 2wnjA1 PRO 194 HB2 -0.38 -0.01 0.01 -0.04 2.28 1.86 2wnjA1 PRO 194 HB3 -0.72 0.05 0.09 -0.04 2.02 1.40 2wnjA1 PRO 194 HG2 -0.55 -0.06 0.07 -0.04 2.03 1.46 2wnjA1 PRO 194 HG3 -0.20 0.08 0.08 -0.04 2.03 1.95 2wnjA1 PRO 194 HD2 -1.02 -0.02 0.22 -0.04 3.68 2.82 2wnjA1 PRO 194 HD3 -0.18 0.23 0.25 -0.04 3.65 3.92 2wnjA1 TYR 195 H -0.09 0.64 0.42 -0.55 8.29 8.71 2wnjA1 TYR 195 HA -0.06 0.06 0.97 -0.75 4.56 4.78 2wnjA1 TYR 195 HB2 0.02 -0.07 0.07 -0.04 3.06 3.04 2wnjA1 TYR 195 HB3 0.16 0.08 -0.03 -0.04 2.98 3.15 2wnjA1 TYR 195 HD2 0.01 0.09 -0.22 -0.04 7.15 6.99 2wnjA1 TYR 195 HE2 -0.07 0.03 -0.33 -0.04 6.85 6.43 2wnjA1 ILE 196 H 0.00 0.24 0.20 -0.55 8.25 8.15 2wnjA1 ILE 196 HA -0.00 0.30 1.16 -0.75 4.18 4.87 2wnjA1 ILE 196 HB 0.02 -0.00 0.12 -0.04 1.89 1.98 2wnjA1 ILE 196 HG12 -0.10 -0.03 0.07 -0.04 1.49 1.39 2wnjA1 ILE 196 HG13 -0.04 -0.01 0.18 -0.04 1.21 1.29 2wnjA1 ILE 196 HG23 0.01 -0.02 0.09 -0.04 0.93 0.96 2wnjA1 ILE 196 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.64 2wnjA1 ASP 197 H 0.03 0.58 0.37 -0.55 8.40 8.83 2wnjA1 ASP 197 HA 0.01 0.25 0.85 -0.75 4.63 4.99 2wnjA1 ASP 197 HB2 -0.18 -0.04 -0.11 -0.04 2.71 2.34 2wnjA1 ASP 197 HB3 -0.04 0.04 -0.30 -0.04 2.70 2.36 2wnjA1 VAL 198 H 0.06 0.74 0.32 -0.55 8.24 8.81 2wnjA1 VAL 198 HA 0.04 0.23 0.69 -0.75 4.13 4.34 2wnjA1 VAL 198 HB 0.18 -0.01 0.07 -0.04 2.12 2.32 2wnjA1 VAL 198 HG13 0.12 -0.01 -0.36 -0.04 0.97 0.68 2wnjA1 VAL 198 HG23 0.07 -0.00 -0.22 -0.04 0.95 0.76 2wnjA1 ASN 199 H 0.02 0.86 0.20 -0.55 8.53 9.06 2wnjA1 ASN 199 HA -0.03 0.08 0.76 -0.75 4.76 4.83 2wnjA1 ASN 199 HB2 0.00 0.00 -0.03 -0.04 2.88 2.81 2wnjA1 ASN 199 HB3 -0.00 0.02 0.10 -0.04 2.79 2.87 2wnjA1 ASN 199 HD21 0.01 0.01 -0.18 -0.04 7.03 6.83 2wnjA1 ASN 199 HD22 0.00 0.01 -0.14 -0.04 7.74 7.58 2wnjA1 LEU 200 H -0.09 0.75 0.35 -0.55 8.37 8.84 2wnjA1 LEU 200 HA -0.15 0.30 0.88 -0.75 4.35 4.63 2wnjA1 LEU 200 HB2 -0.52 -0.04 0.01 -0.04 1.64 1.05 2wnjA1 LEU 200 HB3 -0.22 0.03 0.23 -0.04 1.64 1.64 2wnjA1 LEU 200 HG -0.26 -0.01 -0.29 -0.04 1.64 1.04 2wnjA1 LEU 200 HD13 -0.34 0.04 -0.11 -0.04 0.93 0.47 2wnjA1 LEU 200 HD23 -0.65 -0.02 -0.14 -0.04 0.89 0.04 2wnjA1 VAL 201 H -0.06 0.62 0.34 -0.55 8.24 8.59 2wnjA1 VAL 201 HA -0.01 0.27 1.18 -0.75 4.13 4.82 2wnjA1 VAL 201 HB -0.01 -0.08 0.11 -0.04 2.12 2.10 2wnjA1 VAL 201 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 2wnjA1 VAL 201 HG23 -0.00 0.00 -0.23 -0.04 0.95 0.68 2wnjA1 VAL 202 H 0.06 0.78 0.32 -0.55 8.24 8.85 2wnjA1 VAL 202 HA 0.02 0.26 1.12 -0.75 4.13 4.78 2wnjA1 VAL 202 HB 0.04 -0.04 0.02 -0.04 2.12 2.10 2wnjA1 VAL 202 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2wnjA1 VAL 202 HG23 -0.08 -0.02 -0.26 -0.04 0.95 0.55 2wnjA1 LYS 203 H 0.07 0.65 0.38 -0.55 8.42 8.97 2wnjA1 LYS 203 HA 0.13 0.38 1.11 -0.75 4.32 5.19 2wnjA1 LYS 203 HB2 0.04 -0.05 0.03 -0.04 1.87 1.85 2wnjA1 LYS 203 HB3 0.03 -0.15 0.17 -0.04 1.79 1.80 2wnjA1 LYS 203 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.37 2wnjA1 LYS 203 HG3 -0.01 0.14 -0.07 -0.04 1.46 1.47 2wnjA1 LYS 203 HD2 -0.01 0.05 -0.09 -0.04 1.69 1.60 2wnjA1 LYS 203 HD3 0.01 -0.09 -0.07 -0.04 1.68 1.48 2wnjA1 LYS 203 HE2 0.00 -0.09 -0.09 -0.04 2.99 2.77 2wnjA1 LYS 203 HE3 -0.01 0.11 -0.05 -0.04 2.99 3.00 2wnjA1 PHE 204 H -0.09 0.72 0.37 -0.55 8.34 8.78 2wnjA1 PHE 204 HA 0.00 0.13 0.98 -0.75 4.62 4.98 2wnjA1 PHE 204 HB2 0.07 0.05 -0.03 -0.04 3.15 3.20 2wnjA1 PHE 204 HB3 -0.00 -0.06 -0.28 -0.04 3.06 2.68 2wnjA1 PHE 204 HD2 -0.05 0.02 -0.30 -0.04 7.28 6.91 2wnjA1 PHE 204 HE2 -0.25 -0.02 -0.22 -0.04 7.38 6.85 2wnjA1 PHE 204 HZ -0.13 -0.03 -0.23 -0.04 7.32 6.88 2wnjA1 ARG 205 H 0.21 0.54 0.31 -0.55 8.46 8.97 2wnjA1 ARG 205 HA -0.03 0.01 0.74 -0.75 4.34 4.31 2wnjA1 ARG 205 HB2 -0.00 0.20 0.25 -0.04 1.90 2.30 2wnjA1 ARG 205 HB3 -0.03 -0.01 -0.18 -0.04 1.80 1.53 2wnjA1 ARG 205 HG2 0.04 -0.14 -0.10 -0.04 1.67 1.44 2wnjA1 ARG 205 HG3 0.04 0.24 -0.30 -0.04 1.67 1.61 2wnjA1 ARG 205 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 2wnjA1 ARG 205 HD3 -0.01 0.14 -0.09 -0.04 3.22 3.22 2wnjA1 GLU 206 H 0.10 0.70 0.31 -0.55 8.60 9.17 2wnjA1 GLU 206 HA 0.01 0.08 0.58 -0.75 4.29 4.20 2wnjA1 GLU 206 HB2 0.03 -0.02 0.14 -0.04 2.09 2.21 2wnjA1 GLU 206 HB3 -0.03 0.13 0.07 -0.04 1.99 2.13 2wnjA1 GLU 206 HG2 0.03 0.02 0.03 -0.04 2.34 2.37 2wnjA1 GLU 206 HG3 0.21 -0.09 -0.07 -0.04 2.34 2.35 2wnjA1 ARG 207 H -0.08 0.69 0.36 -0.55 8.46 8.87 2wnjA1 ARG 207 HA 0.01 -0.06 0.43 -0.75 4.34 3.97 2wnjA1 ARG 207 HB2 -0.04 0.09 -0.12 -0.04 1.90 1.79 2wnjA1 ARG 207 HB3 -0.04 -0.00 -0.02 -0.04 1.80 1.69 2wnjA1 ARG 207 HG2 -0.02 -0.00 -0.00 -0.04 1.67 1.61 2wnjA1 ARG 207 HG3 0.01 -0.12 -0.02 -0.04 1.67 1.50 2wnjA1 ARG 207 HD2 -0.06 0.08 -0.08 -0.04 3.22 3.12 2wnjA1 ARG 207 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 2wnjA1 ARG 208 H -0.00 0.05 0.05 -0.55 8.46 8.01 2wnjA1 ARG 208 HA -0.01 0.22 0.64 -0.75 4.34 4.44 2wnjA1 ARG 208 HB2 -0.00 -0.03 0.02 -0.04 1.90 1.84 2wnjA1 ARG 208 HB3 -0.00 0.11 -0.18 -0.04 1.80 1.69 2wnjA1 ARG 208 HG2 0.00 0.09 -0.04 -0.04 1.67 1.68 2wnjA1 ARG 208 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.62 2wnjA1 ARG 208 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 2wnjA1 ARG 208 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10